data_gy-3-4i_auto
_audit_creation_date               2022-04-29
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. A71, 3-8.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           'C76 H94 I4 O10'
_chemical_formula_sum              'C76 H94 I4 O10'
_chemical_formula_weight           1675.11
_chemical_melting_point            ?
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'I' 'I' -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'

_cell_length_a                     23.6392(4)
_cell_length_b                     9.8079(2)
_cell_length_c                     34.0208(7)
_cell_angle_alpha                  90
_cell_angle_beta                   110.323(2)
_cell_angle_gamma                  90
_cell_volume                       7396.7(3)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      20872
_cell_measurement_temperature      149.99(10)
_cell_measurement_theta_max        73.5140
_cell_measurement_theta_min        1.9910
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      13.667
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.23142
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear light yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     light
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.504
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               3368
_exptl_crystal_size_max            0.06
_exptl_crystal_size_mid            0.04
_exptl_crystal_size_min            0.02
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0857
_diffrn_reflns_av_unetI/netI       0.0636
_diffrn_reflns_Laue_measured_fraction_full  0.997
_diffrn_reflns_Laue_measured_fraction_max  0.948
_diffrn_reflns_limit_h_max         17
_diffrn_reflns_limit_h_min         -29
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         41
_diffrn_reflns_limit_l_min         -39
_diffrn_reflns_number              47081
_diffrn_reflns_point_group_measured_fraction_full  0.997
_diffrn_reflns_point_group_measured_fraction_max  0.948
_diffrn_reflns_theta_full          67.684
_diffrn_reflns_theta_max           77.681
_diffrn_reflns_theta_min           1.993
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        149.99(10)
_diffrn_detector                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean   10.0000
_diffrn_detector_type              HyPix
_diffrn_measured_fraction_theta_full  0.997
_diffrn_measured_fraction_theta_max  0.948
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     97.00 175.00   0.50    0.40    --  107.75  19.00-150.00  156
  2  ω     21.00  46.00   0.50    0.15    --   47.45-125.00 -30.00   50
  3  ω     70.00  95.00   0.50    0.15    --   47.45-125.00 -30.00   50
  4  ω     43.00  99.00   0.50    0.15    --   47.45  33.00 165.00  112
  5  ω    124.00 149.00   0.50    0.40    --  107.75  33.00 165.00   50
  6  ω     46.00 110.00   0.50    0.40    --  107.75-125.00  30.00  128
  7  ω     79.00 111.00   0.50    0.40    --  107.75-125.00   0.00   64
  8  ω     35.00  61.00   0.50    0.40    --  107.75-125.00   0.00   52
  9  ω     36.00 109.00   0.50    0.40    --  107.75-125.00 -60.00  146
 10  ω     37.00  62.00   0.50    0.40    --  107.75 -57.00 -60.00   50
 11  ω     35.00  60.00   0.50    0.40    --  107.75 -57.00   0.00   50
 12  ω    -26.00  23.00   0.50    0.15    --   47.45 -33.00   6.00   98
 13  ω     35.00  62.00   0.50    0.40    --  107.75 -57.00-150.00   54
 14  ω     37.00  63.00   0.50    0.40    --  107.75 -57.00-180.00   52
 15  ω    -82.00 -30.00   0.50    0.15    --  -47.45 125.00 -60.00  104
 16  ω   -104.00 -75.00   0.50    0.40    -- -100.00 125.00-180.00   58
 17  ω   -105.00 -43.00   0.50    0.40    -- -100.00 125.00  30.00  124
 18  ω    -67.00 -28.00   0.50    0.40    -- -100.00  57.00   0.00   78
 19  ω    -68.00 -31.00   0.50    0.40    -- -100.00  57.00 -30.00   74
 20  ω    -69.00 -33.00   0.50    0.40    -- -100.00  57.00  60.00   72
 21  ω    -63.00 -28.00   0.50    0.40    -- -100.00  57.00 120.00   70
 22  ω    -19.00  14.00   0.50    0.15    --  -47.45  33.00 165.00   66
 23  ω    -91.00 -43.00   0.50    0.15    --  -47.45 -33.00   6.00   96
 24  ω   -131.00 -96.00   0.50    0.40    -- -100.00 -99.00 -90.00   70
 25  ω   -171.00-107.00   0.50    0.40    -- -100.00 -33.00   6.00  128
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        0.0018617000
_diffrn_orient_matrix_UB_12        -0.1398814000
_diffrn_orient_matrix_UB_13        0.0209764000
_diffrn_orient_matrix_UB_21        0.0291886000
_diffrn_orient_matrix_UB_22        0.0663018000
_diffrn_orient_matrix_UB_23        0.0434271000
_diffrn_orient_matrix_UB_31        -0.0630436000
_diffrn_orient_matrix_UB_32        0.0266154000
_diffrn_orient_matrix_UB_33        0.0022633000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'Rotating-anode X-ray tube'
_diffrn_source_type                'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  12186
_reflns_number_total               14939
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection         'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction          'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics      'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.283
_refine_diff_density_min           -1.128
_refine_diff_density_rms           0.141
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.039
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       941
_refine_ls_number_reflns           14939
_refine_ls_number_restraints       150
_refine_ls_R_factor_all            0.0810
_refine_ls_R_factor_gt             0.0689
_refine_ls_restrained_S_all        1.039
_refine_ls_shift/su_max            0.001
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0947P)²+25.5246P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.1797
_refine_ls_wR_factor_ref           0.1884
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C75) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C60) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C67)
\\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C69) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C68) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C81)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C79) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C85) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C86) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C87)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C88) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: I1(0.4) H48A(0.7) H48B(0.7) H48C(0.3) H48D(0.3) H50A(0.6)
 H50B(0.6) H50C(0.4) H50D(0.4) H53A(0.5) H53B(0.5) H53C(0.5) H53D(0.5)
 H55A(0.7) H55B(0.7) H55C(0.3) H55D(0.3) H57A(0.5) H57B(0.5) H57C(0.5)
 H57D(0.5) H58A(0.7) H58B(0.7) H58C(0.3) H58D(0.3) C60(0.7) H60A(0.7) H60B(0.7)
 C63(0.7) C65(0.7) H65A(0.7) H65B(0.7) H66A(0.8) H66B(0.8) H66C(0.8) H66D(0.2)
 H66E(0.2) H66F(0.2) C67(0.3) H67A(0.3) H67B(0.3) C68(0.5) H68A(0.5) H68B(0.5)
 C69(0.3) H69A(0.3) H69B(0.3) H69C(0.3) C70(0.6) H70A(0.6) H70B(0.6) C71(0.8)
 H71A(0.8) H71B(0.8) C72(0.5) H72A(0.5) H72B(0.5) C73(0.5) H73A(0.5) H73B(0.5)
 H73C(0.5) C74(0.5) H74A(0.5) H74B(0.5) H74C(0.5) C75(0.5) H75A(0.5) H75B(0.5)
 C76(0.7) H76A(0.7) H76B(0.7) C77(0.7) H77A(0.7) H77B(0.7) H77C(0.7) C78(0.3)
 H78A(0.3) H78B(0.3) C79(0.3) C80(0.65) H80A(0.65) H80B(0.65) H80C(0.65)
 C81(0.35) H81A(0.35) H81B(0.35) H81C(0.35) C82(0.5) H82A(0.5) H82B(0.5)
 C83(0.75) H83A(0.75) H83B(0.75) C84(0.25) H84A(0.25) H84B(0.25) C85(0.4)
 H85A(0.4) H85B(0.4) C86(0.3) H86A(0.3) H86B(0.3) C87(0.2) H87A(0.2) H87B(0.2)
 I5(0.6)
4.a Secondary CH2 refined with riding coordinates:
 C36(H36A,H36B), C37(H37A,H37B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C48(H48C,H48D), C49(H49A,H49B),
  C50(H50A,H50B), C50(H50C,H50D), C51(H51A,H51B), C52(H52A,H52B), C53(H53A,
 H53B), C53(H53C,H53D), C54(H54A,H54B), C55(H55A,H55B), C55(H55C,H55D),
 C57(H57A,H57B), C57(H57C,H57D), C58(H58A,H58B), C58(H58C,H58D), C59(H59A,H59B),
  C60(H60A,H60B), C65(H65A,H65B), C67(H67A,H67B), C68(H68A,H68B), C70(H70A,
 H70B), C71(H71A,H71B), C72(H72A,H72B), C75(H75A,H75B), C76(H76A,H76B),
 C78(H78A,H78B), C82(H82A,H82B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B),
  C86(H86A,H86B), C87(H87A,H87B)
4.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C24(H24), C33(H33), C35(H35)
4.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C66(H66D,H66E,H66F), C69(H69A,
 H69B,H69C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C77(H77A,H77B,H77C),
 C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C88(H88A,H88B,H88C)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       dual
_atom_sites_solution_secondary     ?
loop_
  _atom_site_label
  _atom_site_type_symbol
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_U_iso_or_equiv
  _atom_site_adp_type
  _atom_site_occupancy
  _atom_site_site_symmetry_order
  _atom_site_calc_flag
  _atom_site_refinement_flags_posn
  _atom_site_refinement_flags_adp
  _atom_site_refinement_flags_occupancy
  _atom_site_disorder_assembly
  _atom_site_disorder_group
 I1 I 0.57161(13) 0.4701(4) 0.64972(13) 0.0677(14) Uani 0.4 1 d . . P A 1
 I2 I 0.13717(2) 0.35827(5) 0.63427(2) 0.05214(14) Uani 1 1 d . . . . .
 I3 I 0.55639(2) 0.11610(5) 0.62420(2) 0.05515(15) Uani 1 1 d . . . . .
 I4 I 0.16111(2) 0.73358(6) 0.64287(2) 0.06273(17) Uani 1 1 d . . . . .
 O1 O 0.26711(18) 0.5835(5) 0.41867(15) 0.0442(11) Uani 1 1 d . . . . .
 O2 O 0.26646(19) 0.2891(5) 0.64933(14) 0.0419(10) Uani 1 1 d . . . . .
 O3 O 0.60446(19) 0.1326(5) 0.55090(16) 0.0429(10) Uani 1 1 d . . . . .
 O4 O 0.5578(2) 0.2276(6) 0.47365(16) 0.0503(12) Uani 1 1 d . . . . .
 O5 O 0.17970(19) 0.4080(5) 0.39435(15) 0.0440(10) Uani 1 1 d . . . . .
 O6 O 0.4865(2) 0.4642(5) 0.70251(15) 0.0452(11) Uani 1 1 d . . . . .
 O7 O 0.3670(2) 0.4308(5) 0.68048(15) 0.0464(11) Uani 1 1 d . . . . .
 O8 O 0.06406(19) 0.4610(6) 0.36937(16) 0.0540(13) Uani 1 1 d . . . . .
 O9 O -0.0479(2) 0.7986(6) 0.52117(18) 0.0586(14) Uani 1 1 d . . . . .
 O10 O 0.0275(2) 0.8130(6) 0.60050(19) 0.0615(14) Uani 1 1 d . . . . .
 C1 C 0.4754(3) 0.3231(6) 0.5605(2) 0.0367(13) Uani 1 1 d . . . . .
 C2 C 0.0812(3) 0.6021(7) 0.5128(2) 0.0437(15) Uani 1 1 d . . . . .
 C3 C 0.4459(3) 0.3586(7) 0.5184(2) 0.0360(13) Uani 1 1 d . . . . .
 C4 C 0.3852(3) 0.3809(7) 0.5779(2) 0.0385(13) Uani 1 1 d . . . . .
 C5 C 0.1172(3) 0.5955(7) 0.5553(2) 0.0406(14) Uani 1 1 d . . . . .
 C6 C 0.3846(3) 0.4169(7) 0.5057(2) 0.0379(13) Uani 1 1 d . . . . .
 C7 C 0.4495(3) 0.3658(7) 0.5919(2) 0.0391(14) Uani 1 1 d . . . . .
 C8 C 0.2520(3) 0.3733(7) 0.6163(2) 0.0399(14) Uani 1 1 d . . . . .
 C9 C 0.2948(3) 0.5107(7) 0.4536(2) 0.0366(13) Uani 1 1 d . . . . .
 C10 C 0.2604(3) 0.4781(7) 0.4786(2) 0.0372(13) Uani 1 1 d . . . . .
 C11 C 0.3536(3) 0.4057(7) 0.5343(2) 0.0371(13) Uani 1 1 d . . . . .
 C12 C 0.1002(3) 0.6748(8) 0.5844(2) 0.0456(15) Uani 1 1 d . . . . .
 C13 C 0.5274(3) 0.2603(7) 0.4998(2) 0.0392(14) Uani 1 1 d . . . . .
 C14 C 0.2918(3) 0.4446(7) 0.5207(2) 0.0388(14) Uani 1 1 d . . . . .
 C15 C 0.1671(3) 0.5213(7) 0.4942(2) 0.0416(14) Uani 1 1 d . . . . .
 C16 C 0.1946(3) 0.4914(7) 0.4639(2) 0.0379(13) Uani 1 1 d . . . . .
 C17 C 0.2898(3) 0.4019(7) 0.5922(2) 0.0392(14) Uani 1 1 d . . . . .
 C18 C 0.2010(3) 0.4983(7) 0.5378(2) 0.0390(14) Uani 1 1 d . . . . .
 C19 C 0.5260(3) 0.2384(7) 0.5695(2) 0.0388(13) Uani 1 1 d . . . . .
 C20 C 0.4727(3) 0.3308(7) 0.4882(2) 0.0391(13) Uani 1 1 d . . . . .
 H20 H 0.453718 0.359954 0.459993 0.047 Uiso 1 1 calc R U . . .
 C21 C 0.1722(3) 0.5147(7) 0.5673(2) 0.0396(14) Uani 1 1 d . . . . .
 C22 C 0.2607(3) 0.4445(7) 0.5508(2) 0.0397(14) Uani 1 1 d . . . . .
 C23 C 0.1946(3) 0.4344(7) 0.6036(2) 0.0435(15) Uani 1 1 d . . . . .
 C24 C 0.0250(3) 0.6705(8) 0.5005(2) 0.0462(16) Uani 1 1 d . . . . .
 H24 H -0.000014 0.671890 0.471819 0.055 Uiso 1 1 calc R U . . .
 C25 C 0.3916(3) 0.4100(7) 0.6502(2) 0.0412(14) Uani 1 1 d . . . . .
 C26 C 0.0059(3) 0.7352(8) 0.5298(3) 0.0506(17) Uani 1 1 d . . . . .
 C27 C 0.1050(3) 0.5498(7) 0.4811(2) 0.0427(15) Uani 1 1 d . . . . .
 C28 C 0.1578(3) 0.4641(7) 0.4232(2) 0.0413(14) Uani 1 1 d . . . . .
 C29 C 0.5532(3) 0.2070(7) 0.5406(2) 0.0426(15) Uani 1 1 d . . . . .
 C30 C 0.0944(3) 0.4874(8) 0.4104(2) 0.0459(16) Uani 1 1 d . . . . .
 C31 C 0.0453(3) 0.7431(8) 0.5716(3) 0.0505(17) Uani 1 1 d . . . . .
 C32 C 0.4828(3) 0.4048(8) 0.6333(2) 0.0443(15) Uani 1 1 d . . . . .
 C33 C 0.3561(3) 0.4756(7) 0.4666(2) 0.0385(13) Uani 1 1 d . . . . .
 H33 H 0.378358 0.492197 0.448605 0.046 Uiso 1 1 calc R U . . .
 C34 C 0.3556(3) 0.3911(7) 0.6078(2) 0.0402(14) Uani 1 1 d . . . . .
 C35 C 0.0694(3) 0.5338(8) 0.4392(2) 0.0464(16) Uani 1 1 d . . . . .
 H35 H 0.027565 0.554774 0.430294 0.056 Uiso 1 1 calc R U . . .
 C36 C 0.5340(4) 0.2704(9) 0.4310(2) 0.0547(18) Uani 1 1 d . . . . .
 H36A H 0.533023 0.371216 0.429328 0.066 Uiso 1 1 calc R U . . .
 H36B H 0.492430 0.235567 0.417573 0.066 Uiso 1 1 calc R U . . .
 C37 C 0.2981(3) 0.6149(9) 0.3907(2) 0.0512(18) Uani 1 1 d . . . . .
 H37A H 0.307759 0.529757 0.378765 0.061 Uiso 1 1 calc R U . . .
 H37B H 0.336458 0.662104 0.406123 0.061 Uiso 1 1 calc R U . . .
 C38 C 0.4543(3) 0.4243(7) 0.6620(2) 0.0412(14) Uani 1 1 d . . . . .
 C39 C -0.0902(3) 0.7884(9) 0.4803(3) 0.061(2) Uani 1 1 d . . . . .
 H39A H -0.097911 0.691522 0.472057 0.073 Uiso 1 1 calc R U . . .
 H39B H -0.074741 0.834452 0.460164 0.073 Uiso 1 1 calc R U . . .
 C40 C 0.3000(4) 0.1672(7) 0.6496(3) 0.0514(17) Uani 1 1 d . . . . .
 H40A H 0.343787 0.185731 0.662231 0.062 Uiso 1 1 calc R U . . .
 H40B H 0.291305 0.134202 0.620626 0.062 Uiso 1 1 calc R U . . .
 C41 C -0.0004(3) 0.4847(10) 0.3540(3) 0.058(2) Uani 1 1 d . . . . .
 H41A H -0.009277 0.581033 0.358364 0.069 Uiso 1 1 calc R U . . .
 H41B H -0.020413 0.425457 0.368783 0.069 Uiso 1 1 calc R U . . .
 C42 C 0.5969(4) -0.0054(8) 0.5347(3) 0.059(2) Uani 1 1 d . . . . .
 H42A H 0.578576 -0.004940 0.503757 0.071 Uiso 1 1 calc R U . . .
 H42B H 0.570568 -0.058307 0.546242 0.071 Uiso 1 1 calc R U . . .
 C43 C 0.5163(4) 0.3526(10) 0.7288(2) 0.063(2) Uani 1 1 d . . . . .
 H43A H 0.546619 0.311806 0.718289 0.076 Uiso 1 1 calc R U . . .
 H43B H 0.486631 0.281361 0.728801 0.076 Uiso 1 1 calc R U . . .
 C44 C 0.2594(4) 0.7048(10) 0.3561(3) 0.064(2) Uani 1 1 d . . . . .
 H44A H 0.249201 0.788032 0.368738 0.077 Uiso 1 1 calc R U . . .
 H44B H 0.283183 0.733409 0.338665 0.077 Uiso 1 1 calc R U . . .
 C45 C 0.2820(4) 0.0615(9) 0.6748(3) 0.068(2) Uani 1 1 d . . . . .
 H45A H 0.306066 -0.021786 0.675718 0.081 Uiso 1 1 calc R U . . .
 H45B H 0.239102 0.037929 0.659964 0.081 Uiso 1 1 calc R U . . .
 C46 C 0.5463(4) 0.4065(11) 0.7721(3) 0.068(2) Uani 1 1 d . . . . .
 H46A H 0.571803 0.485329 0.770885 0.082 Uiso 1 1 calc R U . . .
 H46B H 0.573103 0.335057 0.789406 0.082 Uiso 1 1 calc R U . . .
 C47 C 0.5019(4) 0.4511(9) 0.7933(3) 0.063(2) Uani 1 1 d . . . . .
 H47A H 0.525022 0.486971 0.821508 0.076 Uiso 1 1 calc R U . . .
 H47B H 0.476826 0.526387 0.776840 0.076 Uiso 1 1 calc R U . . .
 C48 C 0.1662(5) 0.2668(9) 0.3865(4) 0.073(3) Uani 1 1 d . . . . .
 H48A H 0.124138 0.248209 0.384628 0.088 Uiso 0.7 1 calc R U P B 1
 H48B H 0.193633 0.211050 0.409551 0.088 Uiso 0.7 1 calc R U P B 1
 H48C H 0.122560 0.255655 0.370649 0.088 Uiso 0.3 1 calc R U P C 2
 H48D H 0.175603 0.218050 0.413545 0.088 Uiso 0.3 1 calc R U P C 2
 C49 C -0.0221(4) 0.4514(11) 0.3081(3) 0.068(2) Uani 1 1 d . . . . .
 H49A H -0.066751 0.455244 0.296988 0.081 Uiso 1 1 calc R U . . .
 H49B H -0.010067 0.356825 0.304520 0.081 Uiso 1 1 calc R U . . .
 C50 C 0.3524(4) 0.5696(10) 0.6861(3) 0.068(2) Uani 1 1 d . . . . .
 H50A H 0.316206 0.596066 0.662125 0.082 Uiso 0.6 1 calc R U P D 1
 H50B H 0.386114 0.628530 0.685478 0.082 Uiso 0.6 1 calc R U P D 1
 H50C H 0.389975 0.622069 0.699553 0.082 Uiso 0.4 1 calc R U P E 2
 H50D H 0.330629 0.611356 0.658461 0.082 Uiso 0.4 1 calc R U P E 2
 C51 C 0.2896(6) 0.1015(10) 0.7196(4) 0.090(4) Uani 1 1 d . . . . .
 H51A H 0.332102 0.128015 0.734394 0.108 Uiso 1 1 calc R U . . .
 H51B H 0.264150 0.182331 0.718892 0.108 Uiso 1 1 calc R U . . .
 C52 C 0.5749(5) 0.2134(18) 0.4094(3) 0.117(6) Uani 1 1 d . . . . .
 H52A H 0.572738 0.112806 0.411020 0.140 Uiso 1 1 calc R U . . .
 H52B H 0.556654 0.237873 0.379423 0.140 Uiso 1 1 calc R U . . .
 C53 C 0.6598(5) -0.0668(11) 0.5486(4) 0.083(3) Uani 1 1 d . . . . .
 H53A H 0.680307 -0.045815 0.578645 0.099 Uiso 0.5 1 calc R U P F 1
 H53B H 0.655779 -0.167131 0.545858 0.099 Uiso 0.5 1 calc R U P F 1
 H53C H 0.657525 -0.158953 0.536259 0.099 Uiso 0.5 1 calc R U P G 2
 H53D H 0.685772 -0.009876 0.537808 0.099 Uiso 0.5 1 calc R U P G 2
 C54 C 0.0024(5) 0.5477(13) 0.2818(3) 0.079(3) Uani 1 1 d . . . . .
 H54A H -0.013282 0.640578 0.283077 0.095 Uiso 1 1 calc R U . . .
 H54B H 0.046872 0.551473 0.294891 0.095 Uiso 1 1 calc R U . . .
 C55 C 0.2021(4) 0.6411(12) 0.3283(3) 0.078(3) Uani 1 1 d . . . . .
 H55A H 0.176716 0.619188 0.345223 0.093 Uiso 0.7 1 calc R U P H 1
 H55B H 0.211896 0.554293 0.317236 0.093 Uiso 0.7 1 calc R U P H 1
 H55C H 0.183906 0.580780 0.343953 0.093 Uiso 0.3 1 calc R U P I 2
 H55D H 0.207817 0.589966 0.304832 0.093 Uiso 0.3 1 calc R U P I 2
 C56 C 0.2732(7) -0.0086(16) 0.7442(5) 0.119(5) Uani 1 1 d . . . . .
 H56A H 0.231515 -0.037569 0.729453 0.179 Uiso 1 1 calc R U . . .
 H56B H 0.277087 0.026001 0.771997 0.179 Uiso 1 1 calc R U . . .
 H56C H 0.300362 -0.086526 0.747112 0.179 Uiso 1 1 calc R U . . .
 C57 C -0.1482(4) 0.8571(11) 0.4803(4) 0.087(3) Uani 1 1 d . . . . .
 H57A H -0.177879 0.847808 0.451622 0.104 Uiso 0.5 1 calc R U P J 1
 H57B H -0.163548 0.801989 0.498854 0.104 Uiso 0.5 1 calc R U P J 1
 H57C H -0.157033 0.833072 0.505872 0.104 Uiso 0.5 1 calc R U P K 2
 H57D H -0.182872 0.830531 0.455344 0.104 Uiso 0.5 1 calc R U P K 2
 C58 C 0.0212(5) 0.9580(11) 0.5948(4) 0.087(3) Uani 1 1 d . . . . .
 H58A H 0.011448 0.984445 0.565114 0.104 Uiso 0.7 1 calc R U P L 1
 H58B H 0.057834 1.007180 0.612440 0.104 Uiso 0.7 1 calc R U P L 1
 H58C H 0.061179 0.991636 0.595794 0.104 Uiso 0.3 1 calc R U P M 2
 H58D H -0.006478 0.971914 0.565672 0.104 Uiso 0.3 1 calc R U P M 2
 C59 C 0.6323(6) 0.2451(14) 0.4210(5) 0.101(4) Uani 1 1 d . . . . .
 H59A H 0.650916 0.231194 0.451672 0.121 Uiso 1 1 calc R U . . .
 H59B H 0.635799 0.343130 0.415362 0.121 Uiso 1 1 calc R U . . .
 C60 C 0.1747(7) 0.2310(16) 0.3441(6) 0.066(3) Uani 0.7 1 d . U P N 1
 H60A H 0.215787 0.259719 0.346074 0.079 Uiso 0.7 1 calc R U P N 1
 H60B H 0.172811 0.130580 0.340832 0.079 Uiso 0.7 1 calc R U P N 1
 C61 C -0.0134(6) 0.5081(15) 0.2368(4) 0.104(4) Uani 1 1 d . . . . .
 H61A H 0.000975 0.578379 0.222090 0.156 Uiso 1 1 calc R U . . .
 H61B H -0.057327 0.499311 0.223832 0.156 Uiso 1 1 calc R U . . .
 H61C H 0.005656 0.420786 0.235023 0.156 Uiso 1 1 calc R U . . .
 C62 C 0.4611(7) 0.3395(12) 0.7976(4) 0.099(4) Uani 1 1 d . . . . .
 H62A H 0.444933 0.289569 0.771121 0.149 Uiso 1 1 calc R U . . .
 H62B H 0.427839 0.379174 0.804697 0.149 Uiso 1 1 calc R U . . .
 H62C H 0.484018 0.276866 0.819933 0.149 Uiso 1 1 calc R U . . .
 C63 C 0.1655(6) 0.7306(19) 0.2912(5) 0.077(4) Uani 0.7 1 d . U P O 1
 H63A H 0.162835 0.823344 0.301105 0.116 Uiso 1 1 calc R U . O 1
 H63B H 0.124776 0.692733 0.278506 0.116 Uiso 1 1 calc R U . O 1
 H63C H 0.185345 0.732729 0.270271 0.116 Uiso 1 1 calc R U . O 1
 C64 C 0.6686(7) 0.1613(17) 0.3988(5) 0.125(6) Uani 1 1 d . . . . .
 H64A H 0.651513 0.176723 0.368493 0.187 Uiso 1 1 calc R U . . .
 H64B H 0.666291 0.064101 0.404707 0.187 Uiso 1 1 calc R U . . .
 H64C H 0.710899 0.190577 0.409272 0.187 Uiso 1 1 calc R U . . .
 C65 C -0.0354(7) 0.9828(14) 0.6107(5) 0.067(3) Uani 0.7 1 d . U P P 1
 H65A H -0.070928 0.930562 0.592944 0.081 Uiso 0.7 1 calc R U P P 1
 H65B H -0.024963 0.950731 0.640006 0.081 Uiso 0.7 1 calc R U P P 1
 C66 C -0.1010(8) 1.1575(17) 0.6214(6) 0.138(7) Uani 1 1 d . . . . .
 H66A H -0.135891 1.103438 0.604569 0.207 Uiso 0.8 1 calc R U P Q 1
 H66B H -0.110934 1.254697 0.617430 0.207 Uiso 0.8 1 calc R U P Q 1
 H66C H -0.090723 1.133999 0.651092 0.207 Uiso 0.8 1 calc R U P Q 1
 H66D H -0.114608 1.110400 0.641966 0.207 Uiso 0.2 1 calc R U P R 2
 H66E H -0.135027 1.206630 0.601455 0.207 Uiso 0.2 1 calc R U P R 2
 H66F H -0.069041 1.222303 0.635920 0.207 Uiso 0.2 1 calc R U P R 2
 C67 C 0.154(2) 0.238(5) 0.3178(16) 0.083(12) Uani 0.3 1 d . U P N 2
 H67A H 0.116039 0.189301 0.314352 0.100 Uiso 0.3 1 calc R U P N 2
 H67B H 0.145660 0.336726 0.315173 0.100 Uiso 0.3 1 calc R U P N 2
 C68 C -0.1498(12) 0.990(3) 0.4918(9) 0.085(7) Uani 0.5 1 d . U P S 1
 H68A H -0.129112 1.039728 0.475306 0.103 Uiso 0.5 1 calc R U P S 1
 H68B H -0.121744 0.993165 0.521132 0.103 Uiso 0.5 1 calc R U P S 1
 C69 C 0.177(3) 0.194(6) 0.2846(18) 0.125(17) Uani 0.3 1 d . U P N 2
 H69A H 0.154612 0.239475 0.258225 0.188 Uiso 0.3 1 calc R U P N 2
 H69B H 0.172885 0.094830 0.280858 0.188 Uiso 0.3 1 calc R U P N 2
 H69C H 0.220201 0.218057 0.292712 0.188 Uiso 0.3 1 calc R U P N 2
 C70 C 0.3405(9) 0.597(2) 0.7262(7) 0.076(5) Uani 0.6 1 d . U P T 1
 H70A H 0.378342 0.584734 0.750459 0.091 Uiso 0.6 1 calc R U P T 1
 H70B H 0.327058 0.692472 0.726377 0.091 Uiso 0.6 1 calc R U P T 1
 C71 C -0.0498(9) 1.128(2) 0.6083(7) 0.113(5) Uani 0.8 1 d . U P P 1
 H71A H -0.014166 1.179366 0.626355 0.136 Uiso 0.8 1 calc R U P P 1
 H71B H -0.059046 1.159784 0.579098 0.136 Uiso 0.8 1 calc R U P P 1
 C72 C 0.6995(10) -0.019(2) 0.5249(7) 0.079(5) Uani 0.5 1 d . U P U 1
 H72A H 0.698315 0.081484 0.522951 0.095 Uiso 0.5 1 calc R U P U 1
 H72B H 0.741688 -0.047290 0.540129 0.095 Uiso 0.5 1 calc R U P U 1
 C73 C 0.6815(17) -0.070(4) 0.4885(13) 0.148(13) Uani 0.5 1 d . U P U 1
 H73A H 0.694283 -0.012209 0.469663 0.223 Uiso 0.5 1 calc R U P U 1
 H73B H 0.637357 -0.076903 0.478039 0.223 Uiso 0.5 1 calc R U P U 1
 H73C H 0.698836 -0.161603 0.489444 0.223 Uiso 0.5 1 calc R U P U 1
 C74 C 0.6600(10) -0.191(3) 0.6156(8) 0.089(6) Uani 0.5 1 d . U P U 2
 H74A H 0.638949 -0.257910 0.593992 0.134 Uiso 0.5 1 calc R U P U 2
 H74B H 0.631429 -0.150351 0.627209 0.134 Uiso 0.5 1 calc R U P U 2
 H74C H 0.692311 -0.236972 0.637972 0.134 Uiso 0.5 1 calc R U P U 2
 C75 C 0.6878(10) -0.077(2) 0.5956(8) 0.085(6) Uani 0.5 1 d . U P U 2
 H75A H 0.683209 0.011998 0.607990 0.102 Uiso 0.5 1 calc R U P U 2
 H75B H 0.731568 -0.094379 0.603138 0.102 Uiso 0.5 1 calc R U P U 2
 C76 C 0.1309(8) 0.2920(19) 0.3053(5) 0.078(4) Uani 0.7 1 d . U P N 1
 H76A H 0.129999 0.391927 0.309086 0.094 Uiso 0.7 1 calc R U P N 1
 H76B H 0.090144 0.256256 0.301364 0.094 Uiso 0.7 1 calc R U P N 1
 C77 C 0.1458(9) 0.262(2) 0.2652(6) 0.100(5) Uani 0.7 1 d . U P N 1
 H77A H 0.120215 0.319052 0.242181 0.150 Uiso 0.7 1 calc R U P N 1
 H77B H 0.138188 0.165901 0.257751 0.150 Uiso 0.7 1 calc R U P N 1
 H77C H 0.188277 0.283385 0.270447 0.150 Uiso 0.7 1 calc R U P N 1
 C78 C 0.2014(17) 0.206(4) 0.3624(11) 0.067(8) Uani 0.3 1 d . U P N 2
 H78A H 0.208304 0.107491 0.367645 0.081 Uiso 0.3 1 calc R U P N 2
 H78B H 0.240280 0.253744 0.367522 0.081 Uiso 0.3 1 calc R U P N 2
 C79 C 0.157(3) 0.800(7) 0.310(2) 0.13(2) Uani 0.3 1 d . U P O 2
 C80 C -0.1965(12) 1.078(3) 0.4915(10) 0.158(10) Uani 0.65 1 d . U P S 1
 H80A H -0.233782 1.050304 0.469217 0.236 Uiso 0.65 1 calc R U P S 1
 H80B H -0.186138 1.171256 0.486470 0.236 Uiso 0.65 1 calc R U P S 1
 H80C H -0.202231 1.072946 0.518635 0.236 Uiso 0.65 1 calc R U P S 1
 C81 C -0.158(3) 1.057(7) 0.451(2) 0.17(2) Uani 0.35 1 d . U P S 2
 H81A H -0.185020 0.983689 0.434847 0.252 Uiso 0.35 1 calc R U P S 2
 H81B H -0.131825 1.085776 0.435636 0.252 Uiso 0.35 1 calc R U P S 2
 H81C H -0.182933 1.134228 0.453445 0.252 Uiso 0.35 1 calc R U P S 2
 C82 C -0.1333(14) 1.022(3) 0.4795(11) 0.093(8) Uani 0.5 1 d . U P S 2
 H82A H -0.143963 1.070919 0.501369 0.111 Uiso 0.5 1 calc R U P S 2
 H82B H -0.089829 1.036216 0.484610 0.111 Uiso 0.5 1 calc R U P S 2
 C83 C 0.2964(8) 0.5087(19) 0.7302(6) 0.096(5) Uani 0.75 1 d . U P T 1
 H83A H 0.308900 0.413131 0.728581 0.115 Uiso 0.75 1 calc R U P T 1
 H83B H 0.257980 0.524289 0.706773 0.115 Uiso 0.75 1 calc R U P T 1
 C84 C 0.3388(15) 0.522(4) 0.7556(12) 0.062(8) Uani 0.25 1 d . U P T 2
 H84A H 0.373549 0.577031 0.773137 0.074 Uiso 0.25 1 calc R U P T 2
 H84B H 0.352053 0.426104 0.756249 0.074 Uiso 0.25 1 calc R U P T 2
 C85 C 0.3167(14) 0.575(3) 0.7109(9) 0.072(7) Uani 0.4 1 d . U P T 2
 H85A H 0.279041 0.525145 0.695644 0.087 Uiso 0.4 1 calc R U P T 2
 H85B H 0.305436 0.671617 0.712055 0.087 Uiso 0.4 1 calc R U P T 2
 C86 C 0.0019(13) 1.049(3) 0.6195(10) 0.059(6) Uani 0.3 1 d . U P P 2
 H86A H 0.017298 1.142465 0.618667 0.071 Uiso 0.3 1 calc R U P P 2
 H86B H 0.014075 1.018089 0.649018 0.071 Uiso 0.3 1 calc R U P P 2
 C87 C -0.074(2) 1.040(6) 0.5949(17) 0.070(12) Uani 0.2 1 d . U P P 2
 H87A H -0.088808 0.947005 0.597167 0.084 Uiso 0.2 1 calc R U P P 2
 H87B H -0.084986 1.064026 0.564879 0.084 Uiso 0.2 1 calc R U P P 2
 C88 C 0.2864(7) 0.5321(19) 0.7732(5) 0.131(5) Uani 1 1 d . U . . .
 H88A H 0.325532 0.543791 0.795565 0.196 Uiso 1 1 calc R U . T 1
 H88B H 0.265614 0.452971 0.779395 0.196 Uiso 1 1 calc R U . T 1
 H88C H 0.261824 0.613961 0.771230 0.196 Uiso 1 1 calc R U . T 1
 I5 I 0.57220(9) 0.4824(2) 0.64956(7) 0.0435(6) Uani 0.6 1 d . . P A 2


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
  _geom_bond_atom_site_label_1
  _geom_bond_atom_site_label_2
  _geom_bond_distance
  _geom_bond_site_symmetry_2
  _geom_bond_publ_flag
 I1 C32 2.077(7) . ?
 I2 C23 2.115(6) . ?
 I3 C19 2.119(7) . ?
 I4 C12 2.090(7) . ?
 O1 C9 1.345(8) . ?
 O1 C37 1.421(8) . ?
 O2 C8 1.340(8) . ?
 O2 C40 1.433(8) . ?
 O3 C29 1.353(7) . ?
 O3 C42 1.449(9) . ?
 O4 C13 1.363(7) . ?
 O4 C36 1.424(9) . ?
 O5 C28 1.373(8) . ?
 O5 C48 1.426(10) . ?
 O6 C38 1.380(8) . ?
 O6 C43 1.434(9) . ?
 O7 C25 1.362(8) . ?
 O7 C50 1.433(10) . ?
 O8 C30 1.354(9) . ?
 O8 C41 1.448(8) . ?
 O9 C26 1.353(8) . ?
 O9 C39 1.406(10) . ?
 O10 C31 1.379(9) . ?
 O10 C58 1.436(12) . ?
 C1 C3 1.402(9) . ?
 C1 C7 1.464(9) . ?
 C1 C19 1.400(8) . ?
 C2 C5 1.402(10) . ?
 C2 C24 1.416(9) . ?
 C2 C27 1.470(9) . ?
 C3 C6 1.476(8) . ?
 C3 C20 1.410(9) . ?
 C4 C7 1.434(8) . ?
 C4 C11 1.429(9) . ?
 C4 C34 1.425(9) . ?
 C5 C12 1.423(9) . ?
 C5 C21 1.455(9) . ?
 C6 C11 1.411(9) . ?
 C6 C33 1.390(10) . ?
 C7 C32 1.409(10) . ?
 C8 C17 1.436(9) . ?
 C8 C23 1.406(9) . ?
 C9 C10 1.403(9) . ?
 C9 C33 1.405(8) . ?
 C10 C14 1.401(9) . ?
 C10 C16 1.465(8) . ?
 C11 C14 1.423(8) . ?
 C12 C31 1.390(10) . ?
 C13 C20 1.396(9) . ?
 C13 C29 1.408(10) . ?
 C14 C22 1.452(9) . ?
 C15 C16 1.426(9) . ?
 C15 C18 1.439(10) . ?
 C15 C27 1.406(9) . ?
 C16 C28 1.384(10) . ?
 C17 C22 1.400(10) . ?
 C17 C34 1.461(8) . ?
 C18 C21 1.403(9) . ?
 C18 C22 1.427(9) . ?
 C19 C29 1.383(9) . ?
 C20 H20 0.9500 . ?
 C21 C23 1.406(10) . ?
 C24 H24 0.9500 . ?
 C24 C26 1.382(10) . ?
 C25 C34 1.410(10) . ?
 C25 C38 1.402(9) . ?
 C26 C31 1.405(11) . ?
 C27 C35 1.389(10) . ?
 C28 C30 1.427(9) . ?
 C30 C35 1.386(10) . ?
 C32 C38 1.378(9) . ?
 C32 I5 2.130(7) . ?
 C33 H33 0.9500 . ?
 C35 H35 0.9500 . ?
 C36 H36A 0.9900 . ?
 C36 H36B 0.9900 . ?
 C36 C52 1.511(11) . ?
 C37 H37A 0.9900 . ?
 C37 H37B 0.9900 . ?
 C37 C44 1.502(11) . ?
 C39 H39A 0.9900 . ?
 C39 H39B 0.9900 . ?
 C39 C57 1.528(11) . ?
 C40 H40A 0.9900 . ?
 C40 H40B 0.9900 . ?
 C40 C45 1.497(12) . ?
 C41 H41A 0.9900 . ?
 C41 H41B 0.9900 . ?
 C41 C49 1.502(12) . ?
 C42 H42A 0.9900 . ?
 C42 H42B 0.9900 . ?
 C42 C53 1.519(12) . ?
 C43 H43A 0.9900 . ?
 C43 H43B 0.9900 . ?
 C43 C46 1.492(12) . ?
 C44 H44A 0.9900 . ?
 C44 H44B 0.9900 . ?
 C44 C55 1.493(13) . ?
 C45 H45A 0.9900 . ?
 C45 H45B 0.9900 . ?
 C45 C51 1.524(15) . ?
 C46 H46A 0.9900 . ?
 C46 H46B 0.9900 . ?
 C46 C47 1.529(13) . ?
 C47 H47A 0.9900 . ?
 C47 H47B 0.9900 . ?
 C47 C62 1.499(14) . ?
 C48 H48A 0.9900 . ?
 C48 H48B 0.9900 . ?
 C48 H48C 0.9900 . ?
 C48 H48D 0.9900 . ?
 C48 C60 1.567(17) . ?
 C48 C78 1.48(4) . ?
 C49 H49A 0.9900 . ?
 C49 H49B 0.9900 . ?
 C49 C54 1.543(15) . ?
 C50 H50A 0.9900 . ?
 C50 H50B 0.9900 . ?
 C50 H50C 0.9900 . ?
 C50 H50D 0.9900 . ?
 C50 C70 1.51(2) . ?
 C50 C85 1.39(3) . ?
 C51 H51A 0.9900 . ?
 C51 H51B 0.9900 . ?
 C51 C56 1.495(16) . ?
 C52 H52A 0.9900 . ?
 C52 H52B 0.9900 . ?
 C52 C59 1.312(17) . ?
 C53 H53A 0.9900 . ?
 C53 H53B 0.9900 . ?
 C53 H53C 0.9900 . ?
 C53 H53D 0.9900 . ?
 C53 C72 1.51(2) . ?
 C53 C75 1.51(3) . ?
 C54 H54A 0.9900 . ?
 C54 H54B 0.9900 . ?
 C54 C61 1.497(15) . ?
 C55 H55A 0.9900 . ?
 C55 H55B 0.9900 . ?
 C55 H55C 0.9900 . ?
 C55 H55D 0.9900 . ?
 C55 C63 1.533(16) . ?
 C55 C79 1.87(6) . ?
 C56 H56A 0.9800 . ?
 C56 H56B 0.9800 . ?
 C56 H56C 0.9800 . ?
 C57 H57A 0.9900 . ?
 C57 H57B 0.9900 . ?
 C57 H57C 0.9900 . ?
 C57 H57D 0.9900 . ?
 C57 C68 1.37(3) . ?
 C57 C82 1.66(3) . ?
 C58 H58A 0.9900 . ?
 C58 H58B 0.9900 . ?
 C58 H58C 0.9900 . ?
 C58 H58D 0.9900 . ?
 C58 C65 1.628(18) . ?
 C58 C86 1.41(3) . ?
 C59 H59A 0.9900 . ?
 C59 H59B 0.9900 . ?
 C59 C64 1.560(14) . ?
 C60 H60A 0.9900 . ?
 C60 H60B 0.9900 . ?
 C60 C76 1.49(2) . ?
 C61 H61A 0.9800 . ?
 C61 H61B 0.9800 . ?
 C61 H61C 0.9800 . ?
 C62 H62A 0.9800 . ?
 C62 H62B 0.9800 . ?
 C62 H62C 0.9800 . ?
 C63 H63A 0.9800 . ?
 C63 H63B 0.9800 . ?
 C63 H63C 0.9800 . ?
 C64 H64A 0.9800 . ?
 C64 H64B 0.9800 . ?
 C64 H64C 0.9800 . ?
 C65 H65A 0.9900 . ?
 C65 H65B 0.9900 . ?
 C65 C71 1.46(2) . ?
 C66 H66A 0.9800 . ?
 C66 H66B 0.9800 . ?
 C66 H66C 0.9800 . ?
 C66 H66D 0.9800 . ?
 C66 H66E 0.9800 . ?
 C66 H66F 0.9800 . ?
 C66 C71 1.46(2) . ?
 C66 C87 1.73(6) . ?
 C67 H67A 0.9900 . ?
 C67 H67B 0.9900 . ?
 C67 C69 1.48(7) . ?
 C67 C78 1.57(5) . ?
 C68 H68A 0.9900 . ?
 C68 H68B 0.9900 . ?
 C68 C80 1.39(3) . ?
 C69 H69A 0.9800 . ?
 C69 H69B 0.9800 . ?
 C69 H69C 0.9800 . ?
 C70 H70A 0.9900 . ?
 C70 H70B 0.9900 . ?
 C70 C83 1.40(3) . ?
 C71 H71A 0.9900 . ?
 C71 H71B 0.9900 . ?
 C72 H72A 0.9900 . ?
 C72 H72B 0.9900 . ?
 C72 C73 1.27(4) . ?
 C73 H73A 0.9800 . ?
 C73 H73B 0.9800 . ?
 C73 H73C 0.9800 . ?
 C74 H74A 0.9800 . ?
 C74 H74B 0.9800 . ?
 C74 H74C 0.9800 . ?
 C74 C75 1.57(3) . ?
 C75 H75A 0.9900 . ?
 C75 H75B 0.9900 . ?
 C76 H76A 0.9900 . ?
 C76 H76B 0.9900 . ?
 C76 C77 1.55(2) . ?
 C77 H77A 0.9800 . ?
 C77 H77B 0.9800 . ?
 C77 H77C 0.9800 . ?
 C78 H78A 0.9900 . ?
 C78 H78B 0.9900 . ?
 C80 H80A 0.9800 . ?
 C80 H80B 0.9800 . ?
 C80 H80C 0.9800 . ?
 C81 H81A 0.9800 . ?
 C81 H81B 0.9800 . ?
 C81 H81C 0.9800 . ?
 C81 C82 1.01(6) . ?
 C82 H82A 0.9900 . ?
 C82 H82B 0.9900 . ?
 C83 H83A 0.9900 . ?
 C83 H83B 0.9900 . ?
 C83 C88 1.58(2) . ?
 C84 H84A 0.9900 . ?
 C84 H84B 0.9900 . ?
 C84 C85 1.52(5) . ?
 C84 C88 1.55(4) . ?
 C85 H85A 0.9900 . ?
 C85 H85B 0.9900 . ?
 C86 H86A 0.9900 . ?
 C86 H86B 0.9900 . ?
 C86 C87 1.69(6) . ?
 C87 H87A 0.9900 . ?
 C87 H87B 0.9900 . ?
 C88 H88A 0.9800 . ?
 C88 H88B 0.9800 . ?
 C88 H88C 0.9800 . ?

loop_
  _geom_angle_atom_site_label_1
  _geom_angle_atom_site_label_2
  _geom_angle_atom_site_label_3
  _geom_angle
  _geom_angle_site_symmetry_1
  _geom_angle_site_symmetry_3
  _geom_angle_publ_flag
 C9 O1 C37 120.1(5) . . ?
 C8 O2 C40 120.0(5) . . ?
 C29 O3 C42 115.1(5) . . ?
 C13 O4 C36 118.9(5) . . ?
 C28 O5 C48 114.0(6) . . ?
 C38 O6 C43 112.8(6) . . ?
 C25 O7 C50 115.4(6) . . ?
 C30 O8 C41 117.1(6) . . ?
 C26 O9 C39 118.3(6) . . ?
 C31 O10 C58 116.1(7) . . ?
 C3 C1 C7 119.2(5) . . ?
 C19 C1 C3 117.0(6) . . ?
 C19 C1 C7 123.5(6) . . ?
 C5 C2 C24 119.8(6) . . ?
 C5 C2 C27 119.4(6) . . ?
 C24 C2 C27 120.6(7) . . ?
 C1 C3 C6 119.0(6) . . ?
 C1 C3 C20 120.5(5) . . ?
 C20 C3 C6 120.4(6) . . ?
 C11 C4 C7 118.3(6) . . ?
 C34 C4 C7 119.8(6) . . ?
 C34 C4 C11 121.2(6) . . ?
 C2 C5 C12 118.5(6) . . ?
 C2 C5 C21 118.5(6) . . ?
 C12 C5 C21 122.8(6) . . ?
 C11 C6 C3 117.4(6) . . ?
 C33 C6 C3 122.7(6) . . ?
 C33 C6 C11 119.8(5) . . ?
 C4 C7 C1 116.8(6) . . ?
 C32 C7 C1 125.2(6) . . ?
 C32 C7 C4 117.7(6) . . ?
 O2 C8 C17 124.8(6) . . ?
 O2 C8 C23 117.2(5) . . ?
 C23 C8 C17 117.9(6) . . ?
 O1 C9 C10 116.8(5) . . ?
 O1 C9 C33 122.7(5) . . ?
 C10 C9 C33 120.3(6) . . ?
 C9 C10 C16 122.8(6) . . ?
 C14 C10 C9 117.4(5) . . ?
 C14 C10 C16 119.5(6) . . ?
 C6 C11 C4 121.2(5) . . ?
 C6 C11 C14 118.3(6) . . ?
 C14 C11 C4 119.5(6) . . ?
 C5 C12 I4 123.1(5) . . ?
 C31 C12 I4 115.2(5) . . ?
 C31 C12 C5 120.2(7) . . ?
 O4 C13 C20 125.2(6) . . ?
 O4 C13 C29 114.2(5) . . ?
 C20 C13 C29 120.3(6) . . ?
 C10 C14 C11 121.0(6) . . ?
 C10 C14 C22 120.1(5) . . ?
 C11 C14 C22 118.8(6) . . ?
 C16 C15 C18 118.8(6) . . ?
 C27 C15 C16 120.0(6) . . ?
 C27 C15 C18 120.3(6) . . ?
 C15 C16 C10 117.9(6) . . ?
 C28 C16 C10 123.3(6) . . ?
 C28 C16 C15 118.5(5) . . ?
 C8 C17 C34 125.0(6) . . ?
 C22 C17 C8 116.6(5) . . ?
 C22 C17 C34 118.4(6) . . ?
 C21 C18 C15 118.9(6) . . ?
 C21 C18 C22 119.8(6) . . ?
 C22 C18 C15 120.9(6) . . ?
 C1 C19 I3 122.1(5) . . ?
 C29 C19 I3 113.5(5) . . ?
 C29 C19 C1 123.3(6) . . ?
 C3 C20 H20 120.2 . . ?
 C13 C20 C3 119.6(6) . . ?
 C13 C20 H20 120.2 . . ?
 C18 C21 C5 118.1(6) . . ?
 C18 C21 C23 115.8(6) . . ?
 C23 C21 C5 125.4(6) . . ?
 C17 C22 C14 121.2(6) . . ?
 C17 C22 C18 120.5(6) . . ?
 C18 C22 C14 118.1(6) . . ?
 C8 C23 I2 114.5(5) . . ?
 C8 C23 C21 122.5(6) . . ?
 C21 C23 I2 121.4(4) . . ?
 C2 C24 H24 119.6 . . ?
 C26 C24 C2 120.9(7) . . ?
 C26 C24 H24 119.6 . . ?
 O7 C25 C34 122.0(5) . . ?
 O7 C25 C38 117.0(6) . . ?
 C38 C25 C34 120.6(6) . . ?
 O9 C26 C24 124.8(7) . . ?
 O9 C26 C31 115.9(7) . . ?
 C24 C26 C31 119.2(6) . . ?
 C15 C27 C2 117.4(6) . . ?
 C35 C27 C2 122.7(6) . . ?
 C35 C27 C15 119.8(6) . . ?
 O5 C28 C16 122.1(5) . . ?
 O5 C28 C30 117.7(6) . . ?
 C16 C28 C30 120.2(6) . . ?
 O3 C29 C13 119.8(6) . . ?
 O3 C29 C19 122.2(6) . . ?
 C19 C29 C13 117.9(6) . . ?
 O8 C30 C28 114.0(6) . . ?
 O8 C30 C35 126.1(6) . . ?
 C35 C30 C28 119.9(6) . . ?
 O10 C31 C12 119.9(7) . . ?
 O10 C31 C26 119.3(6) . . ?
 C12 C31 C26 120.6(7) . . ?
 C7 C32 I1 121.0(5) . . ?
 C7 C32 I5 121.1(5) . . ?
 C38 C32 I1 117.7(5) . . ?
 C38 C32 C7 120.3(6) . . ?
 C38 C32 I5 116.9(5) . . ?
 C6 C33 C9 120.5(6) . . ?
 C6 C33 H33 119.8 . . ?
 C9 C33 H33 119.8 . . ?
 C4 C34 C17 118.0(6) . . ?
 C25 C34 C4 117.9(6) . . ?
 C25 C34 C17 123.4(6) . . ?
 C27 C35 H35 119.8 . . ?
 C30 C35 C27 120.5(6) . . ?
 C30 C35 H35 119.8 . . ?
 O4 C36 H36A 110.3 . . ?
 O4 C36 H36B 110.3 . . ?
 O4 C36 C52 107.0(7) . . ?
 H36A C36 H36B 108.6 . . ?
 C52 C36 H36A 110.3 . . ?
 C52 C36 H36B 110.3 . . ?
 O1 C37 H37A 109.7 . . ?
 O1 C37 H37B 109.7 . . ?
 O1 C37 C44 109.6(6) . . ?
 H37A C37 H37B 108.2 . . ?
 C44 C37 H37A 109.7 . . ?
 C44 C37 H37B 109.7 . . ?
 O6 C38 C25 118.4(6) . . ?
 C32 C38 O6 120.7(6) . . ?
 C32 C38 C25 120.8(6) . . ?
 O9 C39 H39A 110.2 . . ?
 O9 C39 H39B 110.2 . . ?
 O9 C39 C57 107.3(8) . . ?
 H39A C39 H39B 108.5 . . ?
 C57 C39 H39A 110.2 . . ?
 C57 C39 H39B 110.2 . . ?
 O2 C40 H40A 110.0 . . ?
 O2 C40 H40B 110.0 . . ?
 O2 C40 C45 108.4(6) . . ?
 H40A C40 H40B 108.4 . . ?
 C45 C40 H40A 110.0 . . ?
 C45 C40 H40B 110.0 . . ?
 O8 C41 H41A 110.5 . . ?
 O8 C41 H41B 110.5 . . ?
 O8 C41 C49 106.1(6) . . ?
 H41A C41 H41B 108.7 . . ?
 C49 C41 H41A 110.5 . . ?
 C49 C41 H41B 110.5 . . ?
 O3 C42 H42A 110.6 . . ?
 O3 C42 H42B 110.6 . . ?
 O3 C42 C53 105.9(7) . . ?
 H42A C42 H42B 108.7 . . ?
 C53 C42 H42A 110.6 . . ?
 C53 C42 H42B 110.6 . . ?
 O6 C43 H43A 110.1 . . ?
 O6 C43 H43B 110.1 . . ?
 O6 C43 C46 107.9(7) . . ?
 H43A C43 H43B 108.4 . . ?
 C46 C43 H43A 110.1 . . ?
 C46 C43 H43B 110.1 . . ?
 C37 C44 H44A 108.5 . . ?
 C37 C44 H44B 108.5 . . ?
 H44A C44 H44B 107.5 . . ?
 C55 C44 C37 115.1(8) . . ?
 C55 C44 H44A 108.5 . . ?
 C55 C44 H44B 108.5 . . ?
 C40 C45 H45A 108.3 . . ?
 C40 C45 H45B 108.3 . . ?
 C40 C45 C51 115.9(8) . . ?
 H45A C45 H45B 107.4 . . ?
 C51 C45 H45A 108.3 . . ?
 C51 C45 H45B 108.3 . . ?
 C43 C46 H46A 108.9 . . ?
 C43 C46 H46B 108.9 . . ?
 C43 C46 C47 113.4(8) . . ?
 H46A C46 H46B 107.7 . . ?
 C47 C46 H46A 108.9 . . ?
 C47 C46 H46B 108.9 . . ?
 C46 C47 H47A 108.7 . . ?
 C46 C47 H47B 108.7 . . ?
 H47A C47 H47B 107.6 . . ?
 C62 C47 C46 114.1(9) . . ?
 C62 C47 H47A 108.7 . . ?
 C62 C47 H47B 108.7 . . ?
 O5 C48 H48A 110.3 . . ?
 O5 C48 H48B 110.3 . . ?
 O5 C48 H48C 109.4 . . ?
 O5 C48 H48D 109.4 . . ?
 O5 C48 C60 107.3(8) . . ?
 O5 C48 C78 111.0(16) . . ?
 H48A C48 H48B 108.5 . . ?
 H48C C48 H48D 108.0 . . ?
 C60 C48 H48A 110.3 . . ?
 C60 C48 H48B 110.3 . . ?
 C78 C48 H48C 109.4 . . ?
 C78 C48 H48D 109.4 . . ?
 C41 C49 H49A 108.7 . . ?
 C41 C49 H49B 108.7 . . ?
 C41 C49 C54 114.0(8) . . ?
 H49A C49 H49B 107.6 . . ?
 C54 C49 H49A 108.7 . . ?
 C54 C49 H49B 108.7 . . ?
 O7 C50 H50A 108.6 . . ?
 O7 C50 H50B 108.6 . . ?
 O7 C50 H50C 109.7 . . ?
 O7 C50 H50D 109.7 . . ?
 O7 C50 C70 114.7(11) . . ?
 H50A C50 H50B 107.6 . . ?
 H50C C50 H50D 108.2 . . ?
 C70 C50 H50A 108.6 . . ?
 C70 C50 H50B 108.6 . . ?
 C85 C50 O7 110.0(16) . . ?
 C85 C50 H50C 109.7 . . ?
 C85 C50 H50D 109.7 . . ?
 C45 C51 H51A 108.7 . . ?
 C45 C51 H51B 108.7 . . ?
 H51A C51 H51B 107.6 . . ?
 C56 C51 C45 114.2(11) . . ?
 C56 C51 H51A 108.7 . . ?
 C56 C51 H51B 108.7 . . ?
 C36 C52 H52A 106.7 . . ?
 C36 C52 H52B 106.7 . . ?
 H52A C52 H52B 106.6 . . ?
 C59 C52 C36 122.4(13) . . ?
 C59 C52 H52A 106.7 . . ?
 C59 C52 H52B 106.7 . . ?
 C42 C53 H53A 108.3 . . ?
 C42 C53 H53B 108.3 . . ?
 C42 C53 H53C 109.2 . . ?
 C42 C53 H53D 109.2 . . ?
 H53A C53 H53B 107.4 . . ?
 H53C C53 H53D 107.9 . . ?
 C72 C53 C42 115.8(12) . . ?
 C72 C53 H53A 108.3 . . ?
 C72 C53 H53B 108.3 . . ?
 C75 C53 C42 112.2(12) . . ?
 C75 C53 H53C 109.2 . . ?
 C75 C53 H53D 109.2 . . ?
 C49 C54 H54A 108.5 . . ?
 C49 C54 H54B 108.5 . . ?
 H54A C54 H54B 107.5 . . ?
 C61 C54 C49 115.0(10) . . ?
 C61 C54 H54A 108.5 . . ?
 C61 C54 H54B 108.5 . . ?
 C44 C55 H55A 108.7 . . ?
 C44 C55 H55B 108.7 . . ?
 C44 C55 H55C 112.1 . . ?
 C44 C55 H55D 112.1 . . ?
 C44 C55 C63 114.3(10) . . ?
 C44 C55 C79 99(2) . . ?
 H55A C55 H55B 107.6 . . ?
 H55C C55 H55D 109.7 . . ?
 C63 C55 H55A 108.7 . . ?
 C63 C55 H55B 108.7 . . ?
 C79 C55 H55C 112.1 . . ?
 C79 C55 H55D 112.1 . . ?
 C51 C56 H56A 109.5 . . ?
 C51 C56 H56B 109.5 . . ?
 C51 C56 H56C 109.5 . . ?
 H56A C56 H56B 109.5 . . ?
 H56A C56 H56C 109.5 . . ?
 H56B C56 H56C 109.5 . . ?
 C39 C57 H57A 106.7 . . ?
 C39 C57 H57B 106.7 . . ?
 C39 C57 H57C 111.1 . . ?
 C39 C57 H57D 111.1 . . ?
 C39 C57 C82 103.5(13) . . ?
 H57A C57 H57B 106.6 . . ?
 H57C C57 H57D 109.0 . . ?
 C68 C57 C39 122.4(14) . . ?
 C68 C57 H57A 106.7 . . ?
 C68 C57 H57B 106.7 . . ?
 C82 C57 H57C 111.1 . . ?
 C82 C57 H57D 111.1 . . ?
 O10 C58 H58A 111.9 . . ?
 O10 C58 H58B 111.9 . . ?
 O10 C58 H58C 105.8 . . ?
 O10 C58 H58D 105.8 . . ?
 O10 C58 C65 99.3(9) . . ?
 H58A C58 H58B 109.6 . . ?
 H58C C58 H58D 106.2 . . ?
 C65 C58 H58A 111.9 . . ?
 C65 C58 H58B 111.9 . . ?
 C86 C58 O10 126.0(17) . . ?
 C86 C58 H58C 105.8 . . ?
 C86 C58 H58D 105.8 . . ?
 C52 C59 H59A 108.6 . . ?
 C52 C59 H59B 108.6 . . ?
 C52 C59 C64 114.5(13) . . ?
 H59A C59 H59B 107.6 . . ?
 C64 C59 H59A 108.6 . . ?
 C64 C59 H59B 108.6 . . ?
 C48 C60 H60A 108.1 . . ?
 C48 C60 H60B 108.1 . . ?
 H60A C60 H60B 107.3 . . ?
 C76 C60 C48 117.0(12) . . ?
 C76 C60 H60A 108.1 . . ?
 C76 C60 H60B 108.1 . . ?
 C54 C61 H61A 109.5 . . ?
 C54 C61 H61B 109.5 . . ?
 C54 C61 H61C 109.5 . . ?
 H61A C61 H61B 109.5 . . ?
 H61A C61 H61C 109.5 . . ?
 H61B C61 H61C 109.5 . . ?
 C47 C62 H62A 109.5 . . ?
 C47 C62 H62B 109.5 . . ?
 C47 C62 H62C 109.5 . . ?
 H62A C62 H62B 109.5 . . ?
 H62A C62 H62C 109.5 . . ?
 H62B C62 H62C 109.5 . . ?
 C55 C63 H63A 109.5 . . ?
 C55 C63 H63B 109.5 . . ?
 C55 C63 H63C 109.5 . . ?
 H63A C63 H63B 109.5 . . ?
 H63A C63 H63C 109.5 . . ?
 H63B C63 H63C 109.5 . . ?
 C59 C64 H64A 109.5 . . ?
 C59 C64 H64B 109.5 . . ?
 C59 C64 H64C 109.5 . . ?
 H64A C64 H64B 109.5 . . ?
 H64A C64 H64C 109.5 . . ?
 H64B C64 H64C 109.5 . . ?
 C58 C65 H65A 109.8 . . ?
 C58 C65 H65B 109.8 . . ?
 H65A C65 H65B 108.3 . . ?
 C71 C65 C58 109.2(12) . . ?
 C71 C65 H65A 109.8 . . ?
 C71 C65 H65B 109.8 . . ?
 H66A C66 H66B 109.5 . . ?
 H66A C66 H66C 109.5 . . ?
 H66B C66 H66C 109.5 . . ?
 H66D C66 H66E 109.5 . . ?
 H66D C66 H66F 109.5 . . ?
 H66E C66 H66F 109.5 . . ?
 C71 C66 H66A 109.5 . . ?
 C71 C66 H66B 109.5 . . ?
 C71 C66 H66C 109.5 . . ?
 C87 C66 H66D 109.5 . . ?
 C87 C66 H66E 109.5 . . ?
 C87 C66 H66F 109.5 . . ?
 H67A C67 H67B 108.1 . . ?
 C69 C67 H67A 109.5 . . ?
 C69 C67 H67B 109.5 . . ?
 C69 C67 C78 111(4) . . ?
 C78 C67 H67A 109.5 . . ?
 C78 C67 H67B 109.5 . . ?
 C57 C68 H68A 103.9 . . ?
 C57 C68 H68B 103.9 . . ?
 C57 C68 C80 133(3) . . ?
 H68A C68 H68B 105.4 . . ?
 C80 C68 H68A 103.9 . . ?
 C80 C68 H68B 103.9 . . ?
 C67 C69 H69A 109.5 . . ?
 C67 C69 H69B 109.5 . . ?
 C67 C69 H69C 109.5 . . ?
 H69A C69 H69B 109.5 . . ?
 H69A C69 H69C 109.5 . . ?
 H69B C69 H69C 109.5 . . ?
 C50 C70 H70A 109.5 . . ?
 C50 C70 H70B 109.5 . . ?
 H70A C70 H70B 108.1 . . ?
 C83 C70 C50 110.9(16) . . ?
 C83 C70 H70A 109.5 . . ?
 C83 C70 H70B 109.5 . . ?
 C65 C71 H71A 109.2 . . ?
 C65 C71 H71B 109.2 . . ?
 C66 C71 C65 112.1(16) . . ?
 C66 C71 H71A 109.2 . . ?
 C66 C71 H71B 109.2 . . ?
 H71A C71 H71B 107.9 . . ?
 C53 C72 H72A 109.7 . . ?
 C53 C72 H72B 109.7 . . ?
 H72A C72 H72B 108.2 . . ?
 C73 C72 C53 110(2) . . ?
 C73 C72 H72A 109.7 . . ?
 C73 C72 H72B 109.7 . . ?
 C72 C73 H73A 109.5 . . ?
 C72 C73 H73B 109.5 . . ?
 C72 C73 H73C 109.5 . . ?
 H73A C73 H73B 109.5 . . ?
 H73A C73 H73C 109.5 . . ?
 H73B C73 H73C 109.5 . . ?
 H74A C74 H74B 109.5 . . ?
 H74A C74 H74C 109.5 . . ?
 H74B C74 H74C 109.5 . . ?
 C75 C74 H74A 109.5 . . ?
 C75 C74 H74B 109.5 . . ?
 C75 C74 H74C 109.5 . . ?
 C53 C75 C74 114.2(18) . . ?
 C53 C75 H75A 108.7 . . ?
 C53 C75 H75B 108.7 . . ?
 C74 C75 H75A 108.7 . . ?
 C74 C75 H75B 108.7 . . ?
 H75A C75 H75B 107.6 . . ?
 C60 C76 H76A 108.8 . . ?
 C60 C76 H76B 108.8 . . ?
 C60 C76 C77 113.8(15) . . ?
 H76A C76 H76B 107.7 . . ?
 C77 C76 H76A 108.8 . . ?
 C77 C76 H76B 108.8 . . ?
 C76 C77 H77A 109.5 . . ?
 C76 C77 H77B 109.5 . . ?
 C76 C77 H77C 109.5 . . ?
 H77A C77 H77B 109.5 . . ?
 H77A C77 H77C 109.5 . . ?
 H77B C77 H77C 109.5 . . ?
 C48 C78 C67 96(3) . . ?
 C48 C78 H78A 112.5 . . ?
 C48 C78 H78B 112.5 . . ?
 C67 C78 H78A 112.5 . . ?
 C67 C78 H78B 112.5 . . ?
 H78A C78 H78B 110.0 . . ?
 C68 C80 H80A 109.5 . . ?
 C68 C80 H80B 109.5 . . ?
 C68 C80 H80C 109.5 . . ?
 H80A C80 H80B 109.5 . . ?
 H80A C80 H80C 109.5 . . ?
 H80B C80 H80C 109.5 . . ?
 H81A C81 H81B 109.5 . . ?
 H81A C81 H81C 109.5 . . ?
 H81B C81 H81C 109.5 . . ?
 C82 C81 H81A 109.5 . . ?
 C82 C81 H81B 109.5 . . ?
 C82 C81 H81C 109.5 . . ?
 C57 C82 H82A 110.4 . . ?
 C57 C82 H82B 110.4 . . ?
 C81 C82 C57 107(5) . . ?
 C81 C82 H82A 110.4 . . ?
 C81 C82 H82B 110.4 . . ?
 H82A C82 H82B 108.6 . . ?
 C70 C83 H83A 109.5 . . ?
 C70 C83 H83B 109.5 . . ?
 C70 C83 C88 110.9(15) . . ?
 H83A C83 H83B 108.1 . . ?
 C88 C83 H83A 109.5 . . ?
 C88 C83 H83B 109.5 . . ?
 H84A C84 H84B 108.3 . . ?
 C85 C84 H84A 109.9 . . ?
 C85 C84 H84B 109.9 . . ?
 C85 C84 C88 109(2) . . ?
 C88 C84 H84A 109.9 . . ?
 C88 C84 H84B 109.9 . . ?
 C50 C85 C84 122(3) . . ?
 C50 C85 H85A 106.9 . . ?
 C50 C85 H85B 106.9 . . ?
 C84 C85 H85A 106.9 . . ?
 C84 C85 H85B 106.9 . . ?
 H85A C85 H85B 106.7 . . ?
 C58 C86 H86A 111.8 . . ?
 C58 C86 H86B 111.8 . . ?
 C58 C86 C87 100(3) . . ?
 H86A C86 H86B 109.5 . . ?
 C87 C86 H86A 111.8 . . ?
 C87 C86 H86B 111.8 . . ?
 C66 C87 H87A 111.1 . . ?
 C66 C87 H87B 111.1 . . ?
 C86 C87 C66 103(3) . . ?
 C86 C87 H87A 111.1 . . ?
 C86 C87 H87B 111.1 . . ?
 H87A C87 H87B 109.1 . . ?
 C83 C88 H88A 109.5 . . ?
 C83 C88 H88B 109.5 . . ?
 C83 C88 H88C 109.5 . . ?
 H88A C88 H88B 109.5 . . ?
 H88A C88 H88C 109.5 . . ?
 H88B C88 H88C 109.5 . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 I1 C32 C38 O6 -10.7(9) . . . . ?
 I1 C32 C38 C25 166.5(5) . . . . ?
 I3 C19 C29 O3 -16.5(8) . . . . ?
 I3 C19 C29 C13 166.4(5) . . . . ?
 I4 C12 C31 O10 -17.5(10) . . . . ?
 I4 C12 C31 C26 166.2(6) . . . . ?
 O1 C9 C10 C14 -159.1(6) . . . . ?
 O1 C9 C10 C16 14.4(10) . . . . ?
 O1 C9 C33 C6 171.1(6) . . . . ?
 O1 C37 C44 C55 -64.0(11) . . . . ?
 O2 C8 C17 C22 155.1(6) . . . . ?
 O2 C8 C17 C34 -25.5(11) . . . . ?
 O2 C8 C23 I2 -8.5(8) . . . . ?
 O2 C8 C23 C21 -174.2(6) . . . . ?
 O2 C40 C45 C51 -56.4(11) . . . . ?
 O3 C42 C53 C72 -75.1(14) . . . . ?
 O3 C42 C53 C75 63.5(14) . . . . ?
 O4 C13 C20 C3 -179.8(6) . . . . ?
 O4 C13 C29 O3 1.1(9) . . . . ?
 O4 C13 C29 C19 178.3(6) . . . . ?
 O4 C36 C52 C59 -60.7(16) . . . . ?
 O5 C28 C30 O8 -5.5(10) . . . . ?
 O5 C28 C30 C35 175.0(7) . . . . ?
 O5 C48 C60 C76 -68.1(14) . . . . ?
 O5 C48 C78 C67 -89(3) . . . . ?
 O6 C43 C46 C47 68.8(10) . . . . ?
 O7 C25 C34 C4 175.1(6) . . . . ?
 O7 C25 C34 C17 4.6(11) . . . . ?
 O7 C25 C38 O6 -2.9(10) . . . . ?
 O7 C25 C38 C32 179.9(6) . . . . ?
 O7 C50 C70 C83 -53.8(19) . . . . ?
 O7 C50 C85 C84 61(3) . . . . ?
 O8 C30 C35 C27 176.4(7) . . . . ?
 O8 C41 C49 C54 -65.4(10) . . . . ?
 O9 C26 C31 O10 -0.2(11) . . . . ?
 O9 C26 C31 C12 176.2(7) . . . . ?
 O9 C39 C57 C68 58(2) . . . . ?
 O9 C39 C57 C82 77.4(15) . . . . ?
 O10 C58 C65 C71 179.2(13) . . . . ?
 O10 C58 C86 C87 -87(3) . . . . ?
 C1 C3 C6 C11 -14.0(9) . . . . ?
 C1 C3 C6 C33 168.9(6) . . . . ?
 C1 C3 C20 C13 3.8(10) . . . . ?
 C1 C7 C32 I1 21.3(10) . . . . ?
 C1 C7 C32 C38 -170.7(7) . . . . ?
 C1 C7 C32 I5 24.8(10) . . . . ?
 C1 C19 C29 O3 175.3(6) . . . . ?
 C1 C19 C29 C13 -1.8(10) . . . . ?
 C2 C5 C12 I4 -157.2(5) . . . . ?
 C2 C5 C12 C31 8.1(10) . . . . ?
 C2 C5 C21 C18 27.9(9) . . . . ?
 C2 C5 C21 C23 -142.1(7) . . . . ?
 C2 C24 C26 O9 -177.5(7) . . . . ?
 C2 C24 C26 C31 5.6(12) . . . . ?
 C2 C27 C35 C30 178.3(7) . . . . ?
 C3 C1 C7 C4 29.3(9) . . . . ?
 C3 C1 C7 C32 -144.6(7) . . . . ?
 C3 C1 C19 I3 -156.7(5) . . . . ?
 C3 C1 C19 C29 10.6(10) . . . . ?
 C3 C6 C11 C4 19.9(9) . . . . ?
 C3 C6 C11 C14 -171.8(6) . . . . ?
 C3 C6 C33 C9 170.2(6) . . . . ?
 C4 C7 C32 I1 -152.6(5) . . . . ?
 C4 C7 C32 C38 15.4(10) . . . . ?
 C4 C7 C32 I5 -149.1(5) . . . . ?
 C4 C11 C14 C10 176.0(6) . . . . ?
 C4 C11 C14 C22 -6.3(10) . . . . ?
 C5 C2 C24 C26 2.3(11) . . . . ?
 C5 C2 C27 C15 -12.8(10) . . . . ?
 C5 C2 C27 C35 170.1(7) . . . . ?
 C5 C12 C31 O10 176.1(7) . . . . ?
 C5 C12 C31 C26 -0.2(12) . . . . ?
 C5 C21 C23 I2 24.0(10) . . . . ?
 C5 C21 C23 C8 -171.3(7) . . . . ?
 C6 C3 C20 C13 -172.1(6) . . . . ?
 C6 C11 C14 C10 7.4(10) . . . . ?
 C6 C11 C14 C22 -174.9(6) . . . . ?
 C7 C1 C3 C6 -10.4(9) . . . . ?
 C7 C1 C3 C20 173.7(6) . . . . ?
 C7 C1 C19 I3 18.0(9) . . . . ?
 C7 C1 C19 C29 -174.8(6) . . . . ?
 C7 C4 C11 C6 -0.8(10) . . . . ?
 C7 C4 C11 C14 -169.0(6) . . . . ?
 C7 C4 C34 C17 -178.1(6) . . . . ?
 C7 C4 C34 C25 10.9(10) . . . . ?
 C7 C32 C38 O6 -179.2(6) . . . . ?
 C7 C32 C38 C25 -2.0(11) . . . . ?
 C8 O2 C40 C45 -149.5(7) . . . . ?
 C8 C17 C22 C14 -165.0(6) . . . . ?
 C8 C17 C22 C18 19.6(10) . . . . ?
 C8 C17 C34 C4 160.7(7) . . . . ?
 C8 C17 C34 C25 -28.7(11) . . . . ?
 C9 O1 C37 C44 -176.0(7) . . . . ?
 C9 C10 C14 C11 -18.2(10) . . . . ?
 C9 C10 C14 C22 164.0(6) . . . . ?
 C9 C10 C16 C15 -150.0(7) . . . . ?
 C9 C10 C16 C28 36.2(10) . . . . ?
 C10 C9 C33 C6 -4.5(10) . . . . ?
 C10 C14 C22 C17 175.3(6) . . . . ?
 C10 C14 C22 C18 -9.2(10) . . . . ?
 C10 C16 C28 O5 7.2(11) . . . . ?
 C10 C16 C28 C30 -176.2(7) . . . . ?
 C11 C4 C7 C1 -23.6(9) . . . . ?
 C11 C4 C7 C32 150.8(7) . . . . ?
 C11 C4 C34 C17 11.5(10) . . . . ?
 C11 C4 C34 C25 -159.6(6) . . . . ?
 C11 C6 C33 C9 -6.8(10) . . . . ?
 C11 C14 C22 C17 -2.5(10) . . . . ?
 C11 C14 C22 C18 173.0(6) . . . . ?
 C12 C5 C21 C18 -148.1(7) . . . . ?
 C12 C5 C21 C23 41.9(10) . . . . ?
 C13 O4 C36 C52 -176.9(9) . . . . ?
 C14 C10 C16 C15 23.4(9) . . . . ?
 C14 C10 C16 C28 -150.4(7) . . . . ?
 C15 C16 C28 O5 -166.5(6) . . . . ?
 C15 C16 C28 C30 10.1(10) . . . . ?
 C15 C18 C21 C5 -19.9(9) . . . . ?
 C15 C18 C21 C23 151.1(6) . . . . ?
 C15 C18 C22 C14 14.8(10) . . . . ?
 C15 C18 C22 C17 -169.7(6) . . . . ?
 C15 C27 C35 C30 1.3(11) . . . . ?
 C16 C10 C14 C11 168.0(6) . . . . ?
 C16 C10 C14 C22 -9.7(10) . . . . ?
 C16 C15 C18 C21 -173.7(6) . . . . ?
 C16 C15 C18 C22 -1.0(10) . . . . ?
 C16 C15 C27 C2 -170.0(6) . . . . ?
 C16 C15 C27 C35 7.2(11) . . . . ?
 C16 C28 C30 O8 177.8(7) . . . . ?
 C16 C28 C30 C35 -1.8(11) . . . . ?
 C17 C8 C23 I2 169.6(5) . . . . ?
 C17 C8 C23 C21 3.9(10) . . . . ?
 C18 C15 C16 C10 -17.8(9) . . . . ?
 C18 C15 C16 C28 156.3(7) . . . . ?
 C18 C15 C27 C2 21.1(10) . . . . ?
 C18 C15 C27 C35 -161.8(7) . . . . ?
 C18 C21 C23 I2 -146.3(5) . . . . ?
 C18 C21 C23 C8 18.4(10) . . . . ?
 C19 C1 C3 C6 164.6(6) . . . . ?
 C19 C1 C3 C20 -11.4(9) . . . . ?
 C19 C1 C7 C4 -145.2(6) . . . . ?
 C19 C1 C7 C32 40.8(10) . . . . ?
 C20 C3 C6 C11 162.0(6) . . . . ?
 C20 C3 C6 C33 -15.1(10) . . . . ?
 C20 C13 C29 O3 176.5(6) . . . . ?
 C20 C13 C29 C19 -6.4(10) . . . . ?
 C21 C5 C12 I4 18.8(10) . . . . ?
 C21 C5 C12 C31 -175.9(7) . . . . ?
 C21 C18 C22 C14 -172.6(6) . . . . ?
 C21 C18 C22 C17 2.9(10) . . . . ?
 C22 C17 C34 C4 -19.9(10) . . . . ?
 C22 C17 C34 C25 150.7(7) . . . . ?
 C22 C18 C21 C5 167.3(6) . . . . ?
 C22 C18 C21 C23 -21.7(9) . . . . ?
 C23 C8 C17 C22 -22.8(10) . . . . ?
 C23 C8 C17 C34 156.6(7) . . . . ?
 C24 C2 C5 C12 -9.1(10) . . . . ?
 C24 C2 C5 C21 174.7(6) . . . . ?
 C24 C2 C27 C15 161.1(7) . . . . ?
 C24 C2 C27 C35 -16.0(11) . . . . ?
 C24 C26 C31 O10 177.0(7) . . . . ?
 C24 C26 C31 C12 -6.6(12) . . . . ?
 C25 O7 C50 C70 -165.1(10) . . . . ?
 C25 O7 C50 C85 167.5(15) . . . . ?
 C26 O9 C39 C57 174.9(8) . . . . ?
 C27 C2 C5 C12 164.9(6) . . . . ?
 C27 C2 C5 C21 -11.3(10) . . . . ?
 C27 C2 C24 C26 -171.6(7) . . . . ?
 C27 C15 C16 C10 173.1(6) . . . . ?
 C27 C15 C16 C28 -12.8(10) . . . . ?
 C27 C15 C18 C21 -4.6(10) . . . . ?
 C27 C15 C18 C22 168.1(7) . . . . ?
 C28 O5 C48 C60 161.9(9) . . . . ?
 C28 O5 C48 C78 -168.1(17) . . . . ?
 C28 C30 C35 C27 -4.1(12) . . . . ?
 C29 O3 C42 C53 177.9(7) . . . . ?
 C29 C13 C20 C3 5.3(10) . . . . ?
 C30 O8 C41 C49 178.6(7) . . . . ?
 C31 O10 C58 C65 145.5(8) . . . . ?
 C31 O10 C58 C86 177.9(18) . . . . ?
 C33 C6 C11 C4 -163.0(6) . . . . ?
 C33 C6 C11 C14 5.4(10) . . . . ?
 C33 C9 C10 C14 16.8(10) . . . . ?
 C33 C9 C10 C16 -169.7(6) . . . . ?
 C34 C4 C7 C1 165.6(6) . . . . ?
 C34 C4 C7 C32 -20.0(10) . . . . ?
 C34 C4 C11 C6 169.8(6) . . . . ?
 C34 C4 C11 C14 1.6(10) . . . . ?
 C34 C17 C22 C14 15.6(10) . . . . ?
 C34 C17 C22 C18 -159.8(6) . . . . ?
 C34 C25 C38 O6 169.7(6) . . . . ?
 C34 C25 C38 C32 -7.5(11) . . . . ?
 C36 O4 C13 C20 1.8(10) . . . . ?
 C36 O4 C13 C29 176.8(6) . . . . ?
 C36 C52 C59 C64 172.3(11) . . . . ?
 C37 O1 C9 C10 -177.1(6) . . . . ?
 C37 O1 C9 C33 7.2(10) . . . . ?
 C37 C44 C55 C63 -175.7(10) . . . . ?
 C37 C44 C55 C79 155(2) . . . . ?
 C38 O6 C43 C46 -176.7(7) . . . . ?
 C38 C25 C34 C4 2.9(10) . . . . ?
 C38 C25 C34 C17 -167.7(7) . . . . ?
 C39 O9 C26 C24 6.0(12) . . . . ?
 C39 O9 C26 C31 -177.0(7) . . . . ?
 C39 C57 C68 C80 174(3) . . . . ?
 C39 C57 C82 C81 109(5) . . . . ?
 C40 O2 C8 C17 -36.5(10) . . . . ?
 C40 O2 C8 C23 141.4(7) . . . . ?
 C40 C45 C51 C56 -177.9(10) . . . . ?
 C41 O8 C30 C28 -178.9(7) . . . . ?
 C41 O8 C30 C35 0.7(12) . . . . ?
 C41 C49 C54 C61 174.0(9) . . . . ?
 C42 O3 C29 C13 -75.8(8) . . . . ?
 C42 O3 C29 C19 107.2(8) . . . . ?
 C42 C53 C72 C73 -72(3) . . . . ?
 C42 C53 C75 C74 72.9(19) . . . . ?
 C43 O6 C38 C25 101.3(8) . . . . ?
 C43 O6 C38 C32 -81.4(9) . . . . ?
 C43 C46 C47 C62 59.5(12) . . . . ?
 C48 O5 C28 C16 103.5(8) . . . . ?
 C48 O5 C28 C30 -73.2(9) . . . . ?
 C48 C60 C76 C77 174.8(14) . . . . ?
 C50 O7 C25 C34 -85.9(9) . . . . ?
 C50 O7 C25 C38 86.6(8) . . . . ?
 C50 C70 C83 C88 177.1(15) . . . . ?
 C58 O10 C31 C12 116.0(9) . . . . ?
 C58 O10 C31 C26 -67.6(10) . . . . ?
 C58 C65 C71 C66 179.0(16) . . . . ?
 C58 C86 C87 C66 -176(3) . . . . ?
 C69 C67 C78 C48 177(4) . . . . ?
 C88 C84 C85 C50 -175(2) . . . . ?
 I5 C32 C38 O6 -14.0(9) . . . . ?
 I5 C32 C38 C25 163.2(5) . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max  3.881
_oxdiff_exptl_absorpt_empirical_full_min  0.428
