data_jmf45y_0msp
_audit_creation_date               2021-10-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_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           'C H Cl3, C33 H32 N2 O2, C32 H28 N4 O4'
_chemical_formula_sum              'C66 H61 Cl3 N6 O6'
_chemical_formula_weight           1140.55
_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' 0.0033 0.0016 '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'
 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0106 0.0060 '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                     13.073(2)
_cell_length_b                     19.659(4)
_cell_length_c                     25.581(5)
_cell_angle_alpha                  90
_cell_angle_beta                   102.562(6)
_cell_angle_gamma                  90
_cell_volume                       6417(2)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      9650
_cell_measurement_temperature      100.0
_cell_measurement_theta_max        30.497
_cell_measurement_theta_min        2.269
_shelx_estimated_absorpt_T_max     0.992
_shelx_estimated_absorpt_T_min     0.971
_exptl_absorpt_coefficient_mu      0.196
_exptl_absorpt_correction_T_max    0.7417
_exptl_absorpt_correction_T_min    0.7101
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1048 before and 0.0712 after correction.
The Ratio of minimum to maximum transmission is 0.9574.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              colourless
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.181
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         prism
_exptl_crystal_F_000               2392
_exptl_crystal_size_max            0.15
_exptl_crystal_size_mid            0.12
_exptl_crystal_size_min            0.04
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.1056
_diffrn_reflns_av_unetI/netI       0.0534
_diffrn_reflns_Laue_measured_fraction_full  0.999
_diffrn_reflns_Laue_measured_fraction_max  0.997
_diffrn_reflns_limit_h_max         18
_diffrn_reflns_limit_h_min         -18
_diffrn_reflns_limit_k_max         28
_diffrn_reflns_limit_k_min         -28
_diffrn_reflns_limit_l_max         36
_diffrn_reflns_limit_l_min         -36
_diffrn_reflns_number              279917
_diffrn_reflns_point_group_measured_fraction_full  0.999
_diffrn_reflns_point_group_measured_fraction_max  0.997
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           30.568
_diffrn_reflns_theta_min           1.903
_diffrn_ambient_temperature        100.0
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.999
_diffrn_measured_fraction_theta_max  0.997
_diffrn_measurement_device_type    'Bruker D8 QUEST PHOTON II CMOS'
_diffrn_measurement_method         ?
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_diffrn_source_current             1.0
_diffrn_source_power               0.05
_diffrn_source_voltage             50.0
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  14612
_reflns_number_total               19654
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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         'SAINT V8.40B (?, 2016)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution      'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max           1.031
_refine_diff_density_min           -0.917
_refine_diff_density_rms           0.078
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.089
_refine_ls_hydrogen_treatment      mixed
_refine_ls_matrix_type             full
_refine_ls_number_parameters       789
_refine_ls_number_reflns           19654
_refine_ls_number_restraints       152
_refine_ls_R_factor_all            0.1327
_refine_ls_R_factor_gt             0.1034
_refine_ls_restrained_S_all        1.086
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0708P)²+14.0481P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2209
_refine_ls_wR_factor_ref           0.2358
_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
2. Restrained distances
 C302-C312 = C332-C282 = C282-C292
 1.37 with sigma of 0.02
 C302-C292
 1.38 with sigma of 0.02
 C312-C322 = C322-C332
 1.36 with sigma of 0.02
 C302-C282
 2.38 with sigma of 0.04
 C312-C332
 2.36 with sigma of 0.04
 C302-C322 = C322-C282 = C332-C292
 2.37 with sigma of 0.04
 C302-C312 \\sim C312-C322 \\sim C322-C332 \\sim C332-C282 \\sim C282-C292
\\sim C292-C302
 with sigma of 0.02
 C302-C282 \\sim C302-C322 \\sim C282-C322 \\sim C332-C312 \\sim C332-C292
\\sim C292-C312
 with sigma of 0.04
3. Restrained planarity
 C282, C292, C302, C312, C322, C332
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C282 \\sim C292 \\sim C302 \\sim C312 \\sim C322 \\sim C332: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C281) = Uanis(C282)
Uanis(C282) = Uanis(C281)
Uanis(C332) = Uanis(C331)
5. Rigid body (RIGU) restrains
 C282, C292, C302, C312, C322, C332
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C281, C291, C301, C311, C321, C331
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H27C)=Sof(H27D)=Sof(C282)=Sof(C292)=Sof(H292)=Sof(C302)=Sof(H302)=
 Sof(C312)=Sof(H312)=Sof(C322)=Sof(H322)=Sof(C332)=Sof(H332)=1-FVAR(1)
 Sof(H27A)=Sof(H27B)=Sof(C281)=Sof(C291)=Sof(H291)=Sof(C301)=Sof(H301)=
 Sof(C311)=Sof(H311)=Sof(C321)=Sof(H321)=Sof(C331)=Sof(H331)=FVAR(1)
7.a Ternary CH refined with riding coordinates:
 C1S(H1S)
7.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C16(H16A,H16B), C20(H20A,H20B), C27(H27A,H27B),
 C27(H27C,H27D), C42(H42A,H42B), C49(H49A,H49B), C58(H58A,H58B), C65(H65A,H65B)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C36(H36), C37(H37), C38(H38), C40(H40), C44(H44), C45(H45),
 C47(H47), C48(H48), C52(H52), C53(H53), C54(H54), C56(H56), C60(H60), C61(H61),
  C63(H63), C64(H64), C291(H291), C292(H292), C301(H301), C302(H302),
 C311(H311), C312(H312), C321(H321), C322(H322), C331(H331), C332(H332)
;
_atom_sites_solution_hydrogens     mixed
_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
 Cl1S Cl 0.04794(14) 0.06366(12) 0.73990(7) 0.1061(6) Uani 1 1 d . . . . .
 Cl2S Cl 0.21934(9) -0.01281(7) 0.71345(8) 0.0920(6) Uani 1 1 d . . . . .
 Cl3S Cl 0.01489(9) -0.01242(6) 0.64269(6) 0.0750(4) Uani 1 1 d . . . . .
 O1 O 0.44087(15) 0.42446(10) 0.57973(9) 0.0266(4) Uani 1 1 d . . . . .
 O2 O 0.39137(15) 0.21829(10) 0.69866(7) 0.0231(4) Uani 1 1 d . . . . .
 O3 O 0.12313(14) 0.17548(10) 0.64783(8) 0.0237(4) Uani 1 1 d . . . . .
 O4 O 0.30727(16) 0.36484(10) 0.84424(8) 0.0249(4) Uani 1 1 d . . . . .
 O5 O 0.78036(15) 0.30074(11) 0.59319(9) 0.0306(5) Uani 1 1 d . . . . .
 O6 O 0.29963(15) 0.31935(11) 0.48260(8) 0.0265(4) Uani 1 1 d . . . . .
 N1 N 0.30799(18) 0.49809(12) 0.55636(9) 0.0214(4) Uani 1 1 d . . . . .
 N2 N 0.38442(18) 0.15009(11) 0.62662(9) 0.0212(4) Uani 1 1 d . . . . .
 N3 N -0.04226(18) 0.21194(12) 0.61711(10) 0.0225(5) Uani 1 1 d . . . . .
 H3A H -0.091(3) 0.245(2) 0.6169(15) 0.039(10) Uiso 1 1 d . . . . .
 N4 N 0.37515(18) 0.31539(13) 0.77978(9) 0.0214(4) Uani 1 1 d . . . . .
 H4A H 0.366(2) 0.2932(16) 0.7553(13) 0.012(7) Uiso 1 1 d . . . . .
 N5 N 0.65008(18) 0.37669(13) 0.59258(9) 0.0232(5) Uani 1 1 d . . . . .
 H5A H 0.586(3) 0.3835(19) 0.5795(15) 0.033(10) Uiso 1 1 d . . . . .
 N6 N 0.2739(2) 0.23259(14) 0.42381(10) 0.0288(5) Uani 1 1 d . . . . .
 H6A H 0.303(3) 0.206(2) 0.4054(16) 0.039(10) Uiso 1 1 d . . . . .
 C1 C 0.1456(2) 0.51745(13) 0.48634(11) 0.0204(5) Uani 1 1 d . . . . .
 C1S C 0.1074(3) 0.0345(2) 0.68793(19) 0.0550(11) Uani 1 1 d . . . . .
 H1S H 0.127859 0.074912 0.668807 0.066 Uiso 1 1 calc R U . . .
 C2 C 0.1611(2) 0.46565(16) 0.45158(13) 0.0302(6) Uani 1 1 d . . . . .
 H2 H 0.207372 0.429158 0.464504 0.036 Uiso 1 1 calc R U . . .
 C3 C 0.1094(3) 0.46736(18) 0.39836(13) 0.0344(7) Uani 1 1 d . . . . .
 H3 H 0.118985 0.431472 0.375033 0.041 Uiso 1 1 calc R U . . .
 C4 C 0.0437(2) 0.52100(17) 0.37891(13) 0.0311(6) Uani 1 1 d . . . . .
 H4 H 0.009252 0.522269 0.342172 0.037 Uiso 1 1 calc R U . . .
 C5 C 0.0281(2) 0.57234(16) 0.41257(13) 0.0304(6) Uani 1 1 d . . . . .
 H5 H -0.017157 0.609129 0.399182 0.036 Uiso 1 1 calc R U . . .
 C6 C 0.0783(2) 0.57057(14) 0.46600(12) 0.0260(6) Uani 1 1 d . . . . .
 H6 H 0.066782 0.606153 0.489177 0.031 Uiso 1 1 calc R U . . .
 C7 C 0.1972(2) 0.51652(15) 0.54564(11) 0.0247(5) Uani 1 1 d . . . . .
 H7A H 0.190254 0.562120 0.560907 0.030 Uiso 1 1 calc R U . . .
 H7B H 0.159654 0.483706 0.564045 0.030 Uiso 1 1 calc R U . . .
 C8 C 0.3815(2) 0.54754(14) 0.54237(11) 0.0241(5) Uani 1 1 d . . . . .
 H8A H 0.341340 0.585110 0.521715 0.029 Uiso 1 1 calc R U . . .
 H8B H 0.422787 0.525178 0.519044 0.029 Uiso 1 1 calc R U . . .
 C9 C 0.4558(2) 0.57678(13) 0.59063(11) 0.0234(5) Uani 1 1 d . . . . .
 C10 C 0.4207(3) 0.59683(17) 0.63587(12) 0.0319(7) Uani 1 1 d . . . . .
 H10 H 0.349023 0.590920 0.636765 0.038 Uiso 1 1 calc R U . . .
 C11 C 0.4885(3) 0.62528(18) 0.67969(13) 0.0389(8) Uani 1 1 d . . . . .
 H11 H 0.463109 0.638358 0.710287 0.047 Uiso 1 1 calc R U . . .
 C12 C 0.5935(3) 0.63470(16) 0.67897(14) 0.0375(8) Uani 1 1 d . . . . .
 H12 H 0.640246 0.654312 0.708813 0.045 Uiso 1 1 calc R U . . .
 C13 C 0.6286(3) 0.61508(16) 0.63414(14) 0.0357(7) Uani 1 1 d . . . . .
 H13 H 0.700269 0.621229 0.633319 0.043 Uiso 1 1 calc R U . . .
 C14 C 0.5608(2) 0.58643(15) 0.59007(13) 0.0285(6) Uani 1 1 d . . . . .
 H14 H 0.586439 0.573440 0.559520 0.034 Uiso 1 1 calc R U . . .
 C15 C 0.3469(2) 0.43727(13) 0.57571(11) 0.0209(5) Uani 1 1 d . . . . .
 C16 C 0.2738(2) 0.38599(15) 0.59392(12) 0.0264(6) Uani 1 1 d . . . . .
 H16A H 0.233226 0.409388 0.617047 0.032 Uiso 1 1 calc R U . . .
 H16B H 0.223534 0.368412 0.562134 0.032 Uiso 1 1 calc R U . . .
 C17 C 0.3316(2) 0.32789(14) 0.62387(11) 0.0232(5) Uani 1 1 d . . . . .
 H17 H 0.390935 0.337802 0.651552 0.028 Uiso 1 1 calc R U . . .
 C18 C 0.3057(2) 0.26332(14) 0.61448(11) 0.0213(5) Uani 1 1 d . . . . .
 H18 H 0.250477 0.251440 0.585190 0.026 Uiso 1 1 calc R U . . .
 C19 C 0.36321(19) 0.20924(13) 0.64978(10) 0.0179(5) Uani 1 1 d . . . . .
 C20 C 0.4433(2) 0.09721(14) 0.66079(12) 0.0237(5) Uani 1 1 d . . . . .
 H20A H 0.411568 0.052348 0.649610 0.028 Uiso 1 1 calc R U . . .
 H20B H 0.437828 0.105148 0.698298 0.028 Uiso 1 1 calc R U . . .
 C21 C 0.5579(2) 0.09577(14) 0.65815(12) 0.0256(6) Uani 1 1 d . . . . .
 C22 C 0.6152(2) 0.15517(16) 0.65858(15) 0.0338(7) Uani 1 1 d . . . . .
 H22 H 0.581982 0.197855 0.660290 0.041 Uiso 1 1 calc R U . . .
 C23 C 0.7195(3) 0.15316(18) 0.65655(18) 0.0437(9) Uani 1 1 d . . . . .
 H23 H 0.758131 0.194240 0.657541 0.052 Uiso 1 1 calc R U . . .
 C24 C 0.7679(3) 0.0915(2) 0.6531(2) 0.0522(11) Uani 1 1 d . . . . .
 H24 H 0.839908 0.090098 0.651805 0.063 Uiso 1 1 calc R U . . .
 C25 C 0.7114(3) 0.0316(2) 0.6515(2) 0.0557(12) Uani 1 1 d . . . . .
 H25 H 0.744327 -0.010885 0.648613 0.067 Uiso 1 1 calc R U . . .
 C26 C 0.6060(3) 0.03401(17) 0.65409(18) 0.0460(9) Uani 1 1 d . . . . .
 H26 H 0.567162 -0.006987 0.653083 0.055 Uiso 1 1 calc R U . . .
 C27 C 0.3767(3) 0.14292(16) 0.56892(11) 0.0306(6) Uani 1 1 d . . . . .
 H27A H 0.447192 0.146185 0.560808 0.037 Uiso 0.755(10) 1 calc R U P A 1
 H27B H 0.332512 0.179732 0.549447 0.037 Uiso 0.755(10) 1 calc R U P A 1
 H27C H 0.331095 0.180439 0.551629 0.037 Uiso 0.245(10) 1 calc R U P A 2
 H27D H 0.447504 0.152282 0.562722 0.037 Uiso 0.245(10) 1 calc R U P A 2
 C34 C 0.05149(19) 0.21453(13) 0.65158(11) 0.0194(5) Uani 1 1 d . . . . .
 C35 C 0.0658(2) 0.26814(13) 0.69461(11) 0.0198(5) Uani 1 1 d . . . . .
 C36 C -0.0149(2) 0.30946(16) 0.70439(13) 0.0283(6) Uani 1 1 d . . . . .
 H36 H -0.083860 0.304857 0.683122 0.034 Uiso 1 1 calc R U . . .
 C37 C 0.0058(2) 0.35722(17) 0.74524(14) 0.0327(7) Uani 1 1 d . . . . .
 H37 H -0.049200 0.384996 0.752181 0.039 Uiso 1 1 calc R U . . .
 C38 C 0.1063(2) 0.36455(15) 0.77590(12) 0.0274(6) Uani 1 1 d . . . . .
 H38 H 0.119706 0.397254 0.803894 0.033 Uiso 1 1 calc R U . . .
 C39 C 0.1875(2) 0.32464(13) 0.76616(10) 0.0198(5) Uani 1 1 d . . . . .
 C40 C 0.1664(2) 0.27563(13) 0.72587(10) 0.0191(5) Uani 1 1 d . . . . .
 H40 H 0.221192 0.247083 0.719725 0.023 Uiso 1 1 calc R U . . .
 C41 C 0.2953(2) 0.33599(13) 0.80009(10) 0.0191(5) Uani 1 1 d . . . . .
 C42 C 0.4845(2) 0.32760(16) 0.80636(10) 0.0247(6) Uani 1 1 d . . . . .
 H42A H 0.515967 0.285143 0.823503 0.030 Uiso 1 1 calc R U . . .
 H42B H 0.487921 0.362496 0.834593 0.030 Uiso 1 1 calc R U . . .
 C43 C 0.5451(2) 0.35160(14) 0.76574(10) 0.0214(5) Uani 1 1 d . . . . .
 C44 C 0.6188(2) 0.30942(15) 0.75026(11) 0.0255(6) Uani 1 1 d . . . . .
 H44 H 0.633590 0.266006 0.766450 0.031 Uiso 1 1 calc R U . . .
 C45 C 0.6707(2) 0.33062(15) 0.71128(12) 0.0246(5) Uani 1 1 d . . . . .
 H45 H 0.721481 0.301647 0.701394 0.029 Uiso 1 1 calc R U . . .
 C46 C 0.64986(19) 0.39306(13) 0.68656(10) 0.0195(5) Uani 1 1 d . . . . .
 C47 C 0.5761(2) 0.43553(14) 0.70198(12) 0.0251(6) Uani 1 1 d . . . . .
 H47 H 0.560828 0.478630 0.685318 0.030 Uiso 1 1 calc R U . . .
 C48 C 0.5250(2) 0.41521(14) 0.74139(12) 0.0245(5) Uani 1 1 d . . . . .
 H48 H 0.475808 0.444831 0.751991 0.029 Uiso 1 1 calc R U . . .
 C49 C 0.7007(2) 0.41292(15) 0.64102(12) 0.0251(6) Uani 1 1 d . . . . .
 H49A H 0.693893 0.462593 0.634859 0.030 Uiso 1 1 calc R U . . .
 H49B H 0.776215 0.401476 0.650340 0.030 Uiso 1 1 calc R U . . .
 C50 C 0.6902(2) 0.32145(15) 0.57442(11) 0.0230(5) Uani 1 1 d . . . . .
 C51 C 0.6212(2) 0.28527(16) 0.52873(11) 0.0253(6) Uani 1 1 d . . . . .
 C52 C 0.6683(3) 0.2429(2) 0.49728(14) 0.0444(9) Uani 1 1 d . . . . .
 H52 H 0.742414 0.238241 0.504804 0.053 Uiso 1 1 calc R U . . .
 C53 C 0.6072(3) 0.2075(3) 0.45509(16) 0.0616(14) Uani 1 1 d . . . . .
 H53 H 0.639823 0.178527 0.433873 0.074 Uiso 1 1 calc R U . . .
 C54 C 0.4989(3) 0.2138(2) 0.44330(13) 0.0446(10) Uani 1 1 d . . . . .
 H54 H 0.457684 0.188184 0.414884 0.054 Uiso 1 1 calc R U . . .
 C55 C 0.4509(2) 0.25763(15) 0.47303(11) 0.0238(5) Uani 1 1 d . . . . .
 C56 C 0.5127(2) 0.29320(14) 0.51533(11) 0.0205(5) Uani 1 1 d . . . . .
 H56 H 0.480208 0.323624 0.535597 0.025 Uiso 1 1 calc R U . . .
 C57 C 0.3351(2) 0.27225(14) 0.46032(11) 0.0229(5) Uani 1 1 d . . . . .
 C58 C 0.1616(2) 0.24611(18) 0.40768(12) 0.0319(7) Uani 1 1 d . . . . .
 H58A H 0.133048 0.221725 0.373798 0.038 Uiso 1 1 calc R U . . .
 H58B H 0.150859 0.295416 0.400722 0.038 Uiso 1 1 calc R U . . .
 C59 C 0.1017(2) 0.22468(16) 0.44908(12) 0.0269(6) Uani 1 1 d . . . . .
 C60 C 0.0572(2) 0.27314(15) 0.47709(12) 0.0280(6) Uani 1 1 d . . . . .
 H60 H 0.062889 0.320046 0.469254 0.034 Uiso 1 1 calc R U . . .
 C61 C 0.0054(2) 0.25379(15) 0.51586(12) 0.0272(6) Uani 1 1 d . . . . .
 H61 H -0.024537 0.287627 0.534437 0.033 Uiso 1 1 calc R U . . .
 C62 C -0.0042(2) 0.18562(14) 0.52856(11) 0.0219(5) Uani 1 1 d . . . . .
 C63 C 0.0389(2) 0.13716(16) 0.50044(15) 0.0339(7) Uani 1 1 d . . . . .
 H63 H 0.032245 0.090266 0.508039 0.041 Uiso 1 1 calc R U . . .
 C64 C 0.0916(3) 0.15645(17) 0.46132(15) 0.0361(7) Uani 1 1 d . . . . .
 H64 H 0.121307 0.122608 0.442637 0.043 Uiso 1 1 calc R U . . .
 C65 C -0.0584(2) 0.16479(14) 0.57253(12) 0.0251(6) Uani 1 1 d . . . . .
 H65A H -0.134552 0.160757 0.557297 0.030 Uiso 1 1 calc R U . . .
 H65B H -0.032456 0.119372 0.585989 0.030 Uiso 1 1 calc R U . . .
 C281 C 0.3280(5) 0.0737(3) 0.5512(2) 0.0321(11) Uani 0.755(10) 1 d . . P A 1
 C282 C 0.3398(17) 0.0815(10) 0.5386(7) 0.0321(11) Uani 0.245(10) 1 d D U P A
 2
 C291 C 0.2421(5) 0.0490(3) 0.5689(3) 0.0414(14) Uani 0.755(10) 1 d . . P A 1
 H291 H 0.212214 0.076114 0.592410 0.050 Uiso 0.755(10) 1 calc R U P A 1
 C292 C 0.2636(14) 0.0436(9) 0.5533(8) 0.042(4) Uani 0.245(10) 1 d D U P A 2
 H292 H 0.238701 0.055623 0.584342 0.050 Uiso 0.245(10) 1 calc R U P A 2
 C301 C 0.1983(5) -0.0143(3) 0.5533(3) 0.0585(18) Uani 0.755(10) 1 d . . P A
 1
 H301 H 0.141302 -0.031050 0.567059 0.070 Uiso 0.755(10) 1 calc R U P A 1
 C302 C 0.2226(13) -0.0118(10) 0.5235(10) 0.070(6) Uani 0.245(10) 1 d D U P A
 2
 H302 H 0.169333 -0.038428 0.533587 0.084 Uiso 0.245(10) 1 calc R U P A 2
 C311 C 0.2390(6) -0.0520(4) 0.5176(4) 0.078(3) Uani 0.755(10) 1 d . . P A 1
 H311 H 0.208976 -0.095023 0.506412 0.094 Uiso 0.755(10) 1 calc R U P A 1
 C312 C 0.260(2) -0.0283(12) 0.4788(12) 0.096(8) Uani 0.245(10) 1 d D U P A 2
 H312 H 0.229727 -0.065514 0.456997 0.116 Uiso 0.245(10) 1 calc R U P A 2
 C321 C 0.3225(7) -0.0290(4) 0.4975(3) 0.073(2) Uani 0.755(10) 1 d . . P A 1
 H321 H 0.349746 -0.055576 0.472687 0.088 Uiso 0.755(10) 1 calc R U P A 1
 C322 C 0.3385(18) 0.0081(13) 0.4656(11) 0.093(8) Uani 0.245(10) 1 d D U P A
 2
 H322 H 0.366002 -0.005204 0.435722 0.112 Uiso 0.245(10) 1 calc R U P A 2
 C331 C 0.3668(5) 0.0354(4) 0.5149(2) 0.0556(17) Uani 0.755(10) 1 d . . P A 1
 H331 H 0.423933 0.052206 0.501291 0.067 Uiso 0.755(10) 1 calc R U P A 1
 C332 C 0.3783(14) 0.0634(10) 0.4948(7) 0.0556(17) Uani 0.245(10) 1 d D U P A
 2
 H332 H 0.432426 0.089357 0.484963 0.067 Uiso 0.245(10) 1 calc R U 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
 Cl1S C1S 1.775(5) . ?
 Cl2S C1S 1.737(4) . ?
 Cl3S C1S 1.744(5) . ?
 O1 C15 1.236(3) . ?
 O2 C19 1.237(3) . ?
 O3 C34 1.231(3) . ?
 O4 C41 1.243(3) . ?
 O5 C50 1.241(3) . ?
 O6 C57 1.230(3) . ?
 N1 C7 1.459(3) . ?
 N1 C8 1.465(4) . ?
 N1 C15 1.351(3) . ?
 N2 C19 1.361(3) . ?
 N2 C20 1.465(3) . ?
 N2 C27 1.464(4) . ?
 N3 H3A 0.92(4) . ?
 N3 C34 1.346(3) . ?
 N3 C65 1.449(4) . ?
 N4 H4A 0.75(3) . ?
 N4 C41 1.326(3) . ?
 N4 C42 1.463(3) . ?
 N5 H5A 0.84(4) . ?
 N5 C49 1.457(4) . ?
 N5 C50 1.333(4) . ?
 N6 H6A 0.85(4) . ?
 N6 C57 1.340(4) . ?
 N6 C58 1.459(4) . ?
 C1 C2 1.396(4) . ?
 C1 C6 1.391(4) . ?
 C1 C7 1.521(4) . ?
 C1S H1S 1.0000 . ?
 C2 H2 0.9500 . ?
 C2 C3 1.383(4) . ?
 C3 H3 0.9500 . ?
 C3 C4 1.383(5) . ?
 C4 H4 0.9500 . ?
 C4 C5 1.370(5) . ?
 C5 H5 0.9500 . ?
 C5 C6 1.382(4) . ?
 C6 H6 0.9500 . ?
 C7 H7A 0.9900 . ?
 C7 H7B 0.9900 . ?
 C8 H8A 0.9900 . ?
 C8 H8B 0.9900 . ?
 C8 C9 1.508(4) . ?
 C9 C10 1.391(4) . ?
 C9 C14 1.389(4) . ?
 C10 H10 0.9500 . ?
 C10 C11 1.387(4) . ?
 C11 H11 0.9500 . ?
 C11 C12 1.388(5) . ?
 C12 H12 0.9500 . ?
 C12 C13 1.380(5) . ?
 C13 H13 0.9500 . ?
 C13 C14 1.392(4) . ?
 C14 H14 0.9500 . ?
 C15 C16 1.530(4) . ?
 C16 H16A 0.9900 . ?
 C16 H16B 0.9900 . ?
 C16 C17 1.487(4) . ?
 C17 H17 0.9500 . ?
 C17 C18 1.322(4) . ?
 C18 H18 0.9500 . ?
 C18 C19 1.488(4) . ?
 C20 H20A 0.9900 . ?
 C20 H20B 0.9900 . ?
 C20 C21 1.514(4) . ?
 C21 C22 1.386(4) . ?
 C21 C26 1.382(4) . ?
 C22 H22 0.9500 . ?
 C22 C23 1.376(4) . ?
 C23 H23 0.9500 . ?
 C23 C24 1.379(5) . ?
 C24 H24 0.9500 . ?
 C24 C25 1.386(6) . ?
 C25 H25 0.9500 . ?
 C25 C26 1.395(5) . ?
 C26 H26 0.9500 . ?
 C27 H27A 0.9900 . ?
 C27 H27B 0.9900 . ?
 C27 H27C 0.9900 . ?
 C27 H27D 0.9900 . ?
 C27 C281 1.529(7) . ?
 C27 C282 1.458(17) . ?
 C34 C35 1.506(4) . ?
 C35 C36 1.397(4) . ?
 C35 C40 1.390(4) . ?
 C36 H36 0.9500 . ?
 C36 C37 1.387(4) . ?
 C37 H37 0.9500 . ?
 C37 C38 1.383(4) . ?
 C38 H38 0.9500 . ?
 C38 C39 1.386(4) . ?
 C39 C40 1.394(4) . ?
 C39 C41 1.503(4) . ?
 C40 H40 0.9500 . ?
 C42 H42A 0.9900 . ?
 C42 H42B 0.9900 . ?
 C42 C43 1.513(4) . ?
 C43 C44 1.392(4) . ?
 C43 C48 1.396(4) . ?
 C44 H44 0.9500 . ?
 C44 C45 1.386(4) . ?
 C45 H45 0.9500 . ?
 C45 C46 1.381(4) . ?
 C46 C47 1.396(4) . ?
 C46 C49 1.512(4) . ?
 C47 H47 0.9500 . ?
 C47 C48 1.383(4) . ?
 C48 H48 0.9500 . ?
 C49 H49A 0.9900 . ?
 C49 H49B 0.9900 . ?
 C50 C51 1.492(4) . ?
 C51 C52 1.391(4) . ?
 C51 C56 1.394(4) . ?
 C52 H52 0.9500 . ?
 C52 C53 1.382(5) . ?
 C53 H53 0.9500 . ?
 C53 C54 1.388(5) . ?
 C54 H54 0.9500 . ?
 C54 C55 1.386(4) . ?
 C55 C56 1.390(4) . ?
 C55 C57 1.504(4) . ?
 C56 H56 0.9500 . ?
 C58 H58A 0.9900 . ?
 C58 H58B 0.9900 . ?
 C58 C59 1.508(4) . ?
 C59 C60 1.393(4) . ?
 C59 C64 1.390(5) . ?
 C60 H60 0.9500 . ?
 C60 C61 1.371(4) . ?
 C61 H61 0.9500 . ?
 C61 C62 1.391(4) . ?
 C62 C63 1.385(4) . ?
 C62 C65 1.510(4) . ?
 C63 H63 0.9500 . ?
 C63 C64 1.386(5) . ?
 C64 H64 0.9500 . ?
 C65 H65A 0.9900 . ?
 C65 H65B 0.9900 . ?
 C281 C291 1.387(8) . ?
 C281 C331 1.373(7) . ?
 C282 C292 1.361(11) . ?
 C282 C332 1.372(11) . ?
 C291 H291 0.9500 . ?
 C291 C301 1.391(8) . ?
 C292 H292 0.9500 . ?
 C292 C302 1.371(11) . ?
 C301 H301 0.9500 . ?
 C301 C311 1.369(10) . ?
 C302 H302 0.9500 . ?
 C302 C312 1.374(11) . ?
 C311 H311 0.9500 . ?
 C311 C321 1.379(12) . ?
 C312 H312 0.9500 . ?
 C312 C322 1.358(11) . ?
 C321 H321 0.9500 . ?
 C321 C331 1.424(10) . ?
 C322 H322 0.9500 . ?
 C322 C332 1.357(11) . ?
 C331 H331 0.9500 . ?
 C332 H332 0.9500 . ?

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
 C7 N1 C8 117.8(2) . . ?
 C15 N1 C7 124.6(2) . . ?
 C15 N1 C8 117.5(2) . . ?
 C19 N2 C20 118.5(2) . . ?
 C19 N2 C27 123.0(2) . . ?
 C27 N2 C20 116.5(2) . . ?
 C34 N3 H3A 121(2) . . ?
 C34 N3 C65 119.7(2) . . ?
 C65 N3 H3A 118(2) . . ?
 C41 N4 H4A 121(2) . . ?
 C41 N4 C42 122.7(2) . . ?
 C42 N4 H4A 116(2) . . ?
 C49 N5 H5A 119(3) . . ?
 C50 N5 H5A 115(3) . . ?
 C50 N5 C49 123.7(2) . . ?
 C57 N6 H6A 119(3) . . ?
 C57 N6 C58 120.2(3) . . ?
 C58 N6 H6A 120(3) . . ?
 C2 C1 C7 122.1(2) . . ?
 C6 C1 C2 118.5(3) . . ?
 C6 C1 C7 119.3(2) . . ?
 Cl1S C1S H1S 108.4 . . ?
 Cl2S C1S Cl1S 111.2(3) . . ?
 Cl2S C1S Cl3S 111.9(3) . . ?
 Cl2S C1S H1S 108.4 . . ?
 Cl3S C1S Cl1S 108.3(2) . . ?
 Cl3S C1S H1S 108.4 . . ?
 C1 C2 H2 119.9 . . ?
 C3 C2 C1 120.1(3) . . ?
 C3 C2 H2 119.9 . . ?
 C2 C3 H3 119.8 . . ?
 C2 C3 C4 120.4(3) . . ?
 C4 C3 H3 119.8 . . ?
 C3 C4 H4 120.0 . . ?
 C5 C4 C3 120.1(3) . . ?
 C5 C4 H4 120.0 . . ?
 C4 C5 H5 120.0 . . ?
 C4 C5 C6 120.0(3) . . ?
 C6 C5 H5 120.0 . . ?
 C1 C6 H6 119.5 . . ?
 C5 C6 C1 120.9(3) . . ?
 C5 C6 H6 119.5 . . ?
 N1 C7 C1 113.4(2) . . ?
 N1 C7 H7A 108.9 . . ?
 N1 C7 H7B 108.9 . . ?
 C1 C7 H7A 108.9 . . ?
 C1 C7 H7B 108.9 . . ?
 H7A C7 H7B 107.7 . . ?
 N1 C8 H8A 109.0 . . ?
 N1 C8 H8B 109.0 . . ?
 N1 C8 C9 113.1(2) . . ?
 H8A C8 H8B 107.8 . . ?
 C9 C8 H8A 109.0 . . ?
 C9 C8 H8B 109.0 . . ?
 C10 C9 C8 121.3(3) . . ?
 C14 C9 C8 120.3(3) . . ?
 C14 C9 C10 118.3(3) . . ?
 C9 C10 H10 119.4 . . ?
 C11 C10 C9 121.3(3) . . ?
 C11 C10 H10 119.4 . . ?
 C10 C11 H11 119.9 . . ?
 C10 C11 C12 120.2(3) . . ?
 C12 C11 H11 119.9 . . ?
 C11 C12 H12 120.6 . . ?
 C13 C12 C11 118.8(3) . . ?
 C13 C12 H12 120.6 . . ?
 C12 C13 H13 119.4 . . ?
 C12 C13 C14 121.2(3) . . ?
 C14 C13 H13 119.4 . . ?
 C9 C14 C13 120.2(3) . . ?
 C9 C14 H14 119.9 . . ?
 C13 C14 H14 119.9 . . ?
 O1 C15 N1 120.0(3) . . ?
 O1 C15 C16 121.0(2) . . ?
 N1 C15 C16 119.0(2) . . ?
 C15 C16 H16A 109.1 . . ?
 C15 C16 H16B 109.1 . . ?
 H16A C16 H16B 107.8 . . ?
 C17 C16 C15 112.5(2) . . ?
 C17 C16 H16A 109.1 . . ?
 C17 C16 H16B 109.1 . . ?
 C16 C17 H17 117.9 . . ?
 C18 C17 C16 124.3(3) . . ?
 C18 C17 H17 117.9 . . ?
 C17 C18 H18 120.0 . . ?
 C17 C18 C19 120.0(2) . . ?
 C19 C18 H18 120.0 . . ?
 O2 C19 N2 121.3(2) . . ?
 O2 C19 C18 120.7(2) . . ?
 N2 C19 C18 118.0(2) . . ?
 N2 C20 H20A 109.1 . . ?
 N2 C20 H20B 109.1 . . ?
 N2 C20 C21 112.5(2) . . ?
 H20A C20 H20B 107.8 . . ?
 C21 C20 H20A 109.1 . . ?
 C21 C20 H20B 109.1 . . ?
 C22 C21 C20 121.5(3) . . ?
 C26 C21 C20 119.4(3) . . ?
 C26 C21 C22 119.1(3) . . ?
 C21 C22 H22 119.6 . . ?
 C23 C22 C21 120.9(3) . . ?
 C23 C22 H22 119.6 . . ?
 C22 C23 H23 120.0 . . ?
 C22 C23 C24 120.0(3) . . ?
 C24 C23 H23 120.0 . . ?
 C23 C24 H24 120.0 . . ?
 C23 C24 C25 120.0(3) . . ?
 C25 C24 H24 120.0 . . ?
 C24 C25 H25 120.2 . . ?
 C24 C25 C26 119.7(3) . . ?
 C26 C25 H25 120.2 . . ?
 C21 C26 C25 120.3(3) . . ?
 C21 C26 H26 119.9 . . ?
 C25 C26 H26 119.9 . . ?
 N2 C27 H27A 110.0 . . ?
 N2 C27 H27B 110.0 . . ?
 N2 C27 H27C 106.4 . . ?
 N2 C27 H27D 106.4 . . ?
 N2 C27 C281 108.5(3) . . ?
 H27A C27 H27B 108.4 . . ?
 H27C C27 H27D 106.4 . . ?
 C281 C27 H27A 110.0 . . ?
 C281 C27 H27B 110.0 . . ?
 C282 C27 N2 123.9(7) . . ?
 C282 C27 H27C 106.4 . . ?
 C282 C27 H27D 106.4 . . ?
 O3 C34 N3 121.7(3) . . ?
 O3 C34 C35 121.2(2) . . ?
 N3 C34 C35 117.1(2) . . ?
 C36 C35 C34 124.0(2) . . ?
 C40 C35 C34 116.5(2) . . ?
 C40 C35 C36 119.5(3) . . ?
 C35 C36 H36 120.1 . . ?
 C37 C36 C35 119.8(3) . . ?
 C37 C36 H36 120.1 . . ?
 C36 C37 H37 119.9 . . ?
 C38 C37 C36 120.3(3) . . ?
 C38 C37 H37 119.9 . . ?
 C37 C38 H38 119.7 . . ?
 C37 C38 C39 120.6(3) . . ?
 C39 C38 H38 119.7 . . ?
 C38 C39 C40 119.2(3) . . ?
 C38 C39 C41 118.1(2) . . ?
 C40 C39 C41 122.7(2) . . ?
 C35 C40 C39 120.6(2) . . ?
 C35 C40 H40 119.7 . . ?
 C39 C40 H40 119.7 . . ?
 O4 C41 N4 122.7(3) . . ?
 O4 C41 C39 120.6(2) . . ?
 N4 C41 C39 116.6(2) . . ?
 N4 C42 H42A 109.7 . . ?
 N4 C42 H42B 109.7 . . ?
 N4 C42 C43 109.7(2) . . ?
 H42A C42 H42B 108.2 . . ?
 C43 C42 H42A 109.7 . . ?
 C43 C42 H42B 109.7 . . ?
 C44 C43 C42 120.5(3) . . ?
 C44 C43 C48 118.8(3) . . ?
 C48 C43 C42 120.6(3) . . ?
 C43 C44 H44 119.9 . . ?
 C45 C44 C43 120.2(3) . . ?
 C45 C44 H44 119.9 . . ?
 C44 C45 H45 119.4 . . ?
 C46 C45 C44 121.2(3) . . ?
 C46 C45 H45 119.4 . . ?
 C45 C46 C47 118.8(3) . . ?
 C45 C46 C49 120.4(2) . . ?
 C47 C46 C49 120.6(2) . . ?
 C46 C47 H47 119.8 . . ?
 C48 C47 C46 120.4(3) . . ?
 C48 C47 H47 119.8 . . ?
 C43 C48 H48 119.7 . . ?
 C47 C48 C43 120.7(3) . . ?
 C47 C48 H48 119.7 . . ?
 N5 C49 C46 109.5(2) . . ?
 N5 C49 H49A 109.8 . . ?
 N5 C49 H49B 109.8 . . ?
 C46 C49 H49A 109.8 . . ?
 C46 C49 H49B 109.8 . . ?
 H49A C49 H49B 108.2 . . ?
 O5 C50 N5 123.0(3) . . ?
 O5 C50 C51 120.5(3) . . ?
 N5 C50 C51 116.4(2) . . ?
 C52 C51 C50 118.1(3) . . ?
 C52 C51 C56 118.7(3) . . ?
 C56 C51 C50 123.2(2) . . ?
 C51 C52 H52 120.0 . . ?
 C53 C52 C51 119.9(3) . . ?
 C53 C52 H52 120.0 . . ?
 C52 C53 H53 119.5 . . ?
 C52 C53 C54 120.9(3) . . ?
 C54 C53 H53 119.5 . . ?
 C53 C54 H54 120.0 . . ?
 C55 C54 C53 119.9(3) . . ?
 C55 C54 H54 120.0 . . ?
 C54 C55 C56 118.9(3) . . ?
 C54 C55 C57 123.7(3) . . ?
 C56 C55 C57 117.3(2) . . ?
 C51 C56 H56 119.2 . . ?
 C55 C56 C51 121.6(3) . . ?
 C55 C56 H56 119.2 . . ?
 O6 C57 N6 122.2(3) . . ?
 O6 C57 C55 120.4(3) . . ?
 N6 C57 C55 117.4(2) . . ?
 N6 C58 H58A 108.9 . . ?
 N6 C58 H58B 108.9 . . ?
 N6 C58 C59 113.2(3) . . ?
 H58A C58 H58B 107.7 . . ?
 C59 C58 H58A 108.9 . . ?
 C59 C58 H58B 108.9 . . ?
 C60 C59 C58 120.6(3) . . ?
 C64 C59 C58 121.1(3) . . ?
 C64 C59 C60 118.3(3) . . ?
 C59 C60 H60 119.7 . . ?
 C61 C60 C59 120.6(3) . . ?
 C61 C60 H60 119.7 . . ?
 C60 C61 H61 119.3 . . ?
 C60 C61 C62 121.4(3) . . ?
 C62 C61 H61 119.3 . . ?
 C61 C62 C65 121.1(2) . . ?
 C63 C62 C61 118.3(3) . . ?
 C63 C62 C65 120.7(3) . . ?
 C62 C63 H63 119.7 . . ?
 C62 C63 C64 120.6(3) . . ?
 C64 C63 H63 119.7 . . ?
 C59 C64 H64 119.6 . . ?
 C63 C64 C59 120.9(3) . . ?
 C63 C64 H64 119.6 . . ?
 N3 C65 C62 113.6(2) . . ?
 N3 C65 H65A 108.8 . . ?
 N3 C65 H65B 108.8 . . ?
 C62 C65 H65A 108.8 . . ?
 C62 C65 H65B 108.8 . . ?
 H65A C65 H65B 107.7 . . ?
 C291 C281 C27 122.0(5) . . ?
 C331 C281 C27 119.8(5) . . ?
 C331 C281 C291 118.2(6) . . ?
 C292 C282 C27 118.9(12) . . ?
 C292 C282 C332 120.3(12) . . ?
 C332 C282 C27 120.8(12) . . ?
 C281 C291 H291 118.9 . . ?
 C281 C291 C301 122.1(6) . . ?
 C301 C291 H291 118.9 . . ?
 C282 C292 H292 119.9 . . ?
 C282 C292 C302 120.2(12) . . ?
 C302 C292 H292 119.9 . . ?
 C291 C301 H301 120.7 . . ?
 C311 C301 C291 118.7(7) . . ?
 C311 C301 H301 120.7 . . ?
 C292 C302 H302 120.5 . . ?
 C292 C302 C312 119.0(12) . . ?
 C312 C302 H302 120.5 . . ?
 C301 C311 H311 119.2 . . ?
 C301 C311 C321 121.6(6) . . ?
 C321 C311 H311 119.2 . . ?
 C302 C312 H312 119.8 . . ?
 C322 C312 C302 120.4(13) . . ?
 C322 C312 H312 119.8 . . ?
 C311 C321 H321 120.8 . . ?
 C311 C321 C331 118.4(6) . . ?
 C331 C321 H321 120.8 . . ?
 C312 C322 H322 119.8 . . ?
 C332 C322 C312 120.5(12) . . ?
 C332 C322 H322 119.8 . . ?
 C281 C331 C321 120.9(7) . . ?
 C281 C331 H331 119.5 . . ?
 C321 C331 H331 119.5 . . ?
 C282 C332 H332 120.2 . . ?
 C322 C332 C282 119.5(12) . . ?
 C322 C332 H332 120.2 . . ?

loop_
  _geom_hbond_atom_site_label_D
  _geom_hbond_atom_site_label_H
  _geom_hbond_atom_site_label_A
  _geom_hbond_distance_DH
  _geom_hbond_distance_HA
  _geom_hbond_distance_DA
  _geom_hbond_angle_DHA
  _geom_hbond_site_symmetry_A
  _geom_hbond_publ_flag
 N3 H3A O5 0.92(4) 1.98(4) 2.860(3) 160(4) 1_455 yes
 N4 H4A O2 0.75(3) 2.14(3) 2.861(3) 161(3) . yes
 N5 H5A O1 0.84(4) 2.06(4) 2.842(3) 154(3) . yes
 N6 H6A O4 0.85(4) 2.10(4) 2.897(3) 156(4) 4_565 yes

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
 O1 C15 C16 C17 9.5(4) . . . . ?
 O3 C34 C35 C36 -173.4(3) . . . . ?
 O3 C34 C35 C40 6.5(4) . . . . ?
 O5 C50 C51 C52 -20.0(4) . . . . ?
 O5 C50 C51 C56 161.7(3) . . . . ?
 N1 C8 C9 C10 -43.4(4) . . . . ?
 N1 C8 C9 C14 138.8(3) . . . . ?
 N1 C15 C16 C17 -168.6(2) . . . . ?
 N2 C20 C21 C22 42.5(4) . . . . ?
 N2 C20 C21 C26 -136.1(3) . . . . ?
 N2 C27 C281 C291 43.8(6) . . . . ?
 N2 C27 C281 C331 -138.9(5) . . . . ?
 N2 C27 C282 C292 34(2) . . . . ?
 N2 C27 C282 C332 -148.2(15) . . . . ?
 N3 C34 C35 C36 7.5(4) . . . . ?
 N3 C34 C35 C40 -172.6(2) . . . . ?
 N4 C42 C43 C44 -109.1(3) . . . . ?
 N4 C42 C43 C48 68.1(3) . . . . ?
 N5 C50 C51 C52 158.9(3) . . . . ?
 N5 C50 C51 C56 -19.5(4) . . . . ?
 N6 C58 C59 C60 111.1(3) . . . . ?
 N6 C58 C59 C64 -67.2(4) . . . . ?
 C1 C2 C3 C4 1.4(5) . . . . ?
 C2 C1 C6 C5 -0.2(4) . . . . ?
 C2 C1 C7 N1 45.0(4) . . . . ?
 C2 C3 C4 C5 -1.1(5) . . . . ?
 C3 C4 C5 C6 0.1(5) . . . . ?
 C4 C5 C6 C1 0.5(5) . . . . ?
 C6 C1 C2 C3 -0.8(4) . . . . ?
 C6 C1 C7 N1 -136.7(3) . . . . ?
 C7 N1 C8 C9 112.5(3) . . . . ?
 C7 N1 C15 O1 174.6(3) . . . . ?
 C7 N1 C15 C16 -7.2(4) . . . . ?
 C7 C1 C2 C3 177.5(3) . . . . ?
 C7 C1 C6 C5 -178.5(3) . . . . ?
 C8 N1 C7 C1 71.0(3) . . . . ?
 C8 N1 C15 O1 -1.8(4) . . . . ?
 C8 N1 C15 C16 176.4(2) . . . . ?
 C8 C9 C10 C11 -178.4(3) . . . . ?
 C8 C9 C14 C13 178.3(3) . . . . ?
 C9 C10 C11 C12 0.4(5) . . . . ?
 C10 C9 C14 C13 0.4(4) . . . . ?
 C10 C11 C12 C13 -0.2(5) . . . . ?
 C11 C12 C13 C14 0.2(5) . . . . ?
 C12 C13 C14 C9 -0.3(5) . . . . ?
 C14 C9 C10 C11 -0.5(5) . . . . ?
 C15 N1 C7 C1 -105.4(3) . . . . ?
 C15 N1 C8 C9 -70.8(3) . . . . ?
 C15 C16 C17 C18 -132.3(3) . . . . ?
 C16 C17 C18 C19 -174.8(3) . . . . ?
 C17 C18 C19 O2 38.2(4) . . . . ?
 C17 C18 C19 N2 -141.3(3) . . . . ?
 C19 N2 C20 C21 -100.6(3) . . . . ?
 C19 N2 C27 C281 -139.6(4) . . . . ?
 C19 N2 C27 C282 -143.5(11) . . . . ?
 C20 N2 C19 O2 -1.0(4) . . . . ?
 C20 N2 C19 C18 178.4(2) . . . . ?
 C20 N2 C27 C281 56.7(4) . . . . ?
 C20 N2 C27 C282 52.9(11) . . . . ?
 C20 C21 C22 C23 179.5(3) . . . . ?
 C20 C21 C26 C25 179.8(4) . . . . ?
 C21 C22 C23 C24 1.2(6) . . . . ?
 C22 C21 C26 C25 1.2(6) . . . . ?
 C22 C23 C24 C25 0.2(7) . . . . ?
 C23 C24 C25 C26 -0.8(7) . . . . ?
 C24 C25 C26 C21 0.1(7) . . . . ?
 C26 C21 C22 C23 -1.8(6) . . . . ?
 C27 N2 C19 O2 -164.3(3) . . . . ?
 C27 N2 C19 C18 15.1(4) . . . . ?
 C27 N2 C20 C21 63.8(3) . . . . ?
 C27 C281 C291 C301 -179.3(6) . . . . ?
 C27 C281 C331 C321 -179.6(6) . . . . ?
 C27 C282 C292 C302 176(2) . . . . ?
 C27 C282 C332 C322 -176(2) . . . . ?
 C34 N3 C65 C62 -73.3(3) . . . . ?
 C34 C35 C36 C37 179.6(3) . . . . ?
 C34 C35 C40 C39 179.0(2) . . . . ?
 C35 C36 C37 C38 0.7(5) . . . . ?
 C36 C35 C40 C39 -1.1(4) . . . . ?
 C36 C37 C38 C39 0.3(5) . . . . ?
 C37 C38 C39 C40 -1.6(4) . . . . ?
 C37 C38 C39 C41 178.8(3) . . . . ?
 C38 C39 C40 C35 2.0(4) . . . . ?
 C38 C39 C41 O4 20.3(4) . . . . ?
 C38 C39 C41 N4 -158.0(3) . . . . ?
 C40 C35 C36 C37 -0.3(4) . . . . ?
 C40 C39 C41 O4 -159.4(2) . . . . ?
 C40 C39 C41 N4 22.4(4) . . . . ?
 C41 N4 C42 C43 -135.6(3) . . . . ?
 C41 C39 C40 C35 -178.4(2) . . . . ?
 C42 N4 C41 O4 -2.9(4) . . . . ?
 C42 N4 C41 C39 175.3(2) . . . . ?
 C42 C43 C44 C45 177.1(3) . . . . ?
 C42 C43 C48 C47 -176.2(2) . . . . ?
 C43 C44 C45 C46 -0.8(4) . . . . ?
 C44 C43 C48 C47 1.1(4) . . . . ?
 C44 C45 C46 C47 0.9(4) . . . . ?
 C44 C45 C46 C49 -175.0(3) . . . . ?
 C45 C46 C47 C48 0.1(4) . . . . ?
 C45 C46 C49 N5 75.3(3) . . . . ?
 C46 C47 C48 C43 -1.0(4) . . . . ?
 C47 C46 C49 N5 -100.5(3) . . . . ?
 C48 C43 C44 C45 -0.1(4) . . . . ?
 C49 N5 C50 O5 -9.4(4) . . . . ?
 C49 N5 C50 C51 171.7(2) . . . . ?
 C49 C46 C47 C48 175.9(2) . . . . ?
 C50 N5 C49 C46 -100.6(3) . . . . ?
 C50 C51 C52 C53 178.9(4) . . . . ?
 C50 C51 C56 C55 -178.8(3) . . . . ?
 C51 C52 C53 C54 0.3(7) . . . . ?
 C52 C51 C56 C55 2.8(4) . . . . ?
 C52 C53 C54 C55 2.0(7) . . . . ?
 C53 C54 C55 C56 -1.8(6) . . . . ?
 C53 C54 C55 C57 174.7(4) . . . . ?
 C54 C55 C56 C51 -0.6(4) . . . . ?
 C54 C55 C57 O6 -168.3(3) . . . . ?
 C54 C55 C57 N6 11.1(4) . . . . ?
 C56 C51 C52 C53 -2.6(6) . . . . ?
 C56 C55 C57 O6 8.2(4) . . . . ?
 C56 C55 C57 N6 -172.4(3) . . . . ?
 C57 N6 C58 C59 -75.3(4) . . . . ?
 C57 C55 C56 C51 -177.3(3) . . . . ?
 C58 N6 C57 O6 2.4(4) . . . . ?
 C58 N6 C57 C55 -177.0(3) . . . . ?
 C58 C59 C60 C61 -178.0(3) . . . . ?
 C58 C59 C64 C63 178.2(3) . . . . ?
 C59 C60 C61 C62 0.2(5) . . . . ?
 C60 C59 C64 C63 -0.1(5) . . . . ?
 C60 C61 C62 C63 -0.8(4) . . . . ?
 C60 C61 C62 C65 178.0(3) . . . . ?
 C61 C62 C63 C64 1.0(4) . . . . ?
 C61 C62 C65 N3 -34.8(4) . . . . ?
 C62 C63 C64 C59 -0.6(5) . . . . ?
 C63 C62 C65 N3 144.1(3) . . . . ?
 C64 C59 C60 C61 0.3(4) . . . . ?
 C65 N3 C34 O3 -3.5(4) . . . . ?
 C65 N3 C34 C35 175.6(2) . . . . ?
 C65 C62 C63 C64 -177.8(3) . . . . ?
 C281 C291 C301 C311 -2.7(10) . . . . ?
 C282 C292 C302 C312 0(2) . . . . ?
 C291 C281 C331 C321 -2.3(9) . . . . ?
 C291 C301 C311 C321 0.7(11) . . . . ?
 C292 C282 C332 C322 1(3) . . . . ?
 C292 C302 C312 C322 3(4) . . . . ?
 C301 C311 C321 C331 0.3(11) . . . . ?
 C302 C312 C322 C332 -3(5) . . . . ?
 C311 C321 C331 C281 0.5(10) . . . . ?
 C312 C322 C332 C282 1(4) . . . . ?
 C331 C281 C291 C301 3.4(9) . . . . ?
 C332 C282 C292 C302 -1.9(19) . . . . ?

_smtbx_masks_special_details       ?
loop_
  _smtbx_masks_void_nr
  _smtbx_masks_void_average_x
  _smtbx_masks_void_average_y
  _smtbx_masks_void_average_z
  _smtbx_masks_void_volume
  _smtbx_masks_void_count_electrons
  _smtbx_masks_void_content
 1 -0.193 0.189 0.837 256.0 39.5 '1 CH3CH2CH2CH2CH3'
 2 -0.193 0.311 0.337 256.0 39.2 '1 CH3CH2CH2CH2CH3'
 3 0.193 0.689 0.663 256.0 39.5 '1 CH3CH2CH2CH2CH3'
 4 0.193 0.811 0.163 256.0 39.2 '1 CH3CH2CH2CH2CH3'

_smtbx_masks_void_probe_radius     1.2
_smtbx_masks_void_truncation_radius  1.2
_olex2_submission_special_instructions  'No special instructions were received'
