# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1_a
_database_code_depnum_ccdc_archive 'CCDC 1919898'
loop_
_audit_author_name
_audit_author_address
'JY T'
;FJIRSM
China
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2020-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H42 Br6 N6 O6 Zn3, 4(C6 H12 N2 O)'
_chemical_formula_sum            'C64 H90 Br6 N14 O10 Zn3'
_chemical_formula_weight         1891.06
_chemical_absolute_configuration ?
_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'
Br Br -0.2901 2.4595 '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'
Zn Zn 0.2839 1.4301 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.5576(6)
_cell_length_b                   13.6347(6)
_cell_length_c                   35.0720(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7917.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22743
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.5631
_cell_measurement_theta_min      2.0202
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.990
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0770
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            55963
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.257
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.967
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                13375
_reflns_number_total             15194
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.428(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         15194
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.043
_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)+(0.0714P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1386
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5
 0.5
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C26(H26a,H26b), C9(H9a,H9b), C6(H6a,H6b), C29(H29a,H29b), C35(H35a,H35b),
 C15(H15a,H15b), C62(H62a,H62b), C63(H63a,H63b), C51(H51a,H51b), C64(H64a,H64b),
  C52(H52a,H52b), C50(H50a,H50b), C44(H44a,H44b), C46(H46a,H46b), C57(H57a,
 H57b), C56(H56a,H56b), C58(H58a,H58b), C45(H45a,H45b)
3.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C3(H3), C33(H33), C18(H18), C12(H12), C11(H11), C2(H2), C19(H19),
 C37(H37), C38(H38), C17(H17), C31(H31), C24(H24), C22(H22), C21(H21), C13(H13),
  C32(H32), C23(H23), C39(H39), C14(H14), C1(H1), C20(H20), C4(H4), C40(H40)
3.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C28(H28a,H28b,H28c), C41(H41a,H41b,H41c), C59(H59a,H59b,
 H59c), C61(H61a,H61b,H61c), C55(H55a,H55b,H55c), C53(H53a,H53b,H53c), C47(H47a,
 H47b,H47c), C49(H49a,H49b,H49c), C43(H43a,H43b,H43c)
;
_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
Br4 Br 0.38460(6) 0.08286(7) 0.53363(3) 0.0379(2) Uani 1 1 d . . . . .
Br5 Br 0.61871(6) 1.08815(7) 0.39970(3) 0.0385(2) Uani 1 1 d . . . . .
Br2 Br -0.06785(6) 1.08042(7) 0.58448(3) 0.0415(3) Uani 1 1 d . . . . .
Br3 Br 0.18020(7) 0.07721(7) 0.46128(3) 0.0416(3) Uani 1 1 d . . . . .
Zn3 Zn 0.56731(6) 1.05757(7) 0.33779(3) 0.0298(2) Uani 1 1 d . . . . .
Br6 Br 0.61799(6) 1.13908(8) 0.28393(3) 0.0437(3) Uani 1 1 d . . . . .
Zn1 Zn -0.01809(6) 1.05307(7) 0.64665(3) 0.0298(2) Uani 1 1 d . . . . .
Zn2 Zn 0.27993(7) 0.16012(7) 0.49800(3) 0.0307(2) Uani 1 1 d . . . . .
Br1 Br -0.07329(7) 1.13287(8) 0.69987(4) 0.0495(3) Uani 1 1 d . . . . .
O4 O 0.4539(4) 0.3810(5) 0.36860(19) 0.0323(15) Uani 1 1 d . . . . .
O1 O -0.1485(4) 0.4302(4) 0.63970(19) 0.0295(14) Uani 1 1 d . . . . .
O6 O 0.6980(4) 0.4251(5) 0.35038(19) 0.0336(15) Uani 1 1 d . . . . .
O5 O 0.5766(4) 0.6082(5) 0.31337(18) 0.0327(15) Uani 1 1 d . . . . .
O2 O -0.0272(4) 0.6064(4) 0.67680(18) 0.0309(14) Uani 1 1 d . . . . .
N2 N -0.3969(5) 0.4195(5) 0.6435(2) 0.0287(16) Uani 1 1 d . . . . .
O3 O 0.0981(4) 0.3680(5) 0.6281(2) 0.0362(16) Uani 1 1 d . . . . .
O9 O 0.4431(5) 0.7130(7) 0.4256(2) 0.056(2) Uani 1 1 d . . . . .
N3 N 0.2151(4) 0.2368(5) 0.5378(2) 0.0300(16) Uani 1 1 d . . . . .
N6 N 0.5723(4) 0.9093(5) 0.3296(2) 0.0298(17) Uani 1 1 d . . . . .
N4 N 0.3418(5) 0.2431(5) 0.4587(2) 0.0312(16) Uani 1 1 d . . . . .
N5 N 0.9462(5) 0.4160(5) 0.3416(2) 0.0299(17) Uani 1 1 d . . . . .
N1 N -0.0215(5) 0.9047(5) 0.6563(2) 0.0286(17) Uani 1 1 d . . . . .
C34 C 0.8175(6) 0.3978(7) 0.3113(3) 0.031(2) Uani 1 1 d . . . . .
H34 H 0.787563 0.383918 0.288822 0.037 Uiso 1 1 calc R . . . .
C3 C 0.0067(5) 0.7409(6) 0.6342(3) 0.0301(19) Uani 1 1 d . . . . .
H3 H 0.027504 0.699236 0.614848 0.036 Uiso 1 1 calc R . . . .
O7 O -0.2757(7) 0.3564(7) 0.7594(2) 0.067(3) Uani 1 1 d . . . . .
C33 C 0.9010(6) 0.3998(7) 0.3109(3) 0.032(2) Uani 1 1 d . . . . .
H33 H 0.927622 0.388951 0.287275 0.038 Uiso 1 1 calc R . . . .
C10 C -0.2295(5) 0.4216(6) 0.6422(3) 0.0259(19) Uani 1 1 d . . . . .
C26 C 0.5393(5) 0.3694(7) 0.3615(3) 0.0283(19) Uani 1 1 d . . . . .
H26A H 0.551521 0.300468 0.354660 0.034 Uiso 1 1 calc R . . . .
H26B H 0.570727 0.386824 0.384496 0.034 Uiso 1 1 calc R . . . .
C18 C 0.1340(5) 0.2363(7) 0.5387(3) 0.033(2) Uani 1 1 d . . . . .
H18 H 0.105529 0.205858 0.518374 0.040 Uiso 1 1 calc R . . . .
C27 C 0.5616(5) 0.4378(6) 0.3283(3) 0.0259(19) Uani 1 1 d . . . . .
N13 N 0.7652(6) 0.3619(6) 0.1658(3) 0.045(2) Uani 1 1 d . . . . .
C30 C 0.7791(5) 0.4170(6) 0.3457(3) 0.0279(19) Uani 1 1 d . . . . .
C9 C -0.1005(6) 0.4161(7) 0.6740(3) 0.029(2) Uani 1 1 d . . . . .
H9A H -0.107373 0.348411 0.683619 0.035 Uiso 1 1 calc R . . . .
H9B H -0.118330 0.462298 0.694084 0.035 Uiso 1 1 calc R . . . .
C12 C -0.3554(6) 0.4434(7) 0.6113(3) 0.0295(19) Uani 1 1 d . . . . .
H12 H -0.384856 0.460528 0.589069 0.035 Uiso 1 1 calc R . . . .
C11 C -0.2741(5) 0.4438(6) 0.6099(3) 0.0255(18) Uani 1 1 d . . . . .
H11 H -0.247271 0.459321 0.586696 0.031 Uiso 1 1 calc R . . . .
C6 C -0.0004(5) 0.5377(6) 0.6484(3) 0.0272(18) Uani 1 1 d . . . . .
H6A H 0.057442 0.548380 0.642625 0.033 Uiso 1 1 calc R . . . .
H6B H -0.031727 0.546530 0.624593 0.033 Uiso 1 1 calc R . . . .
C5 C -0.0226(5) 0.7032(7) 0.6682(3) 0.0290(19) Uani 1 1 d . . . . .
C29 C 0.6477(5) 0.4163(7) 0.3169(3) 0.0283(19) Uani 1 1 d . . . . .
H29A H 0.651733 0.349237 0.306275 0.034 Uiso 1 1 calc R . . . .
H29B H 0.665564 0.463418 0.297130 0.034 Uiso 1 1 calc R . . . .
N7 N -0.2939(6) 0.3730(7) 0.8228(2) 0.043(2) Uani 1 1 d . . . . .
C2 C 0.0045(6) 0.8414(6) 0.6297(3) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.022650 0.867661 0.606060 0.039 Uiso 1 1 calc R . . . .
C19 C 0.2545(6) 0.2789(7) 0.5665(3) 0.038(2) Uani 1 1 d . . . . .
H19 H 0.311833 0.279199 0.565912 0.046 Uiso 1 1 calc R . . . .
C37 C 0.5955(6) 0.7688(7) 0.2912(3) 0.038(2) Uani 1 1 d . . . . .
H37 H 0.611742 0.742529 0.267292 0.046 Uiso 1 1 calc R . . . .
C16 C 0.1317(5) 0.3235(6) 0.5977(3) 0.029(2) Uani 1 1 d . . . . .
N11 N 0.4105(6) 0.8015(7) 0.4778(3) 0.047(2) Uani 1 1 d . . . . .
C38 C 0.5942(6) 0.8675(7) 0.2966(3) 0.033(2) Uani 1 1 d . . . . .
H38 H 0.609646 0.908819 0.276007 0.040 Uiso 1 1 calc R . . . .
C17 C 0.0901(6) 0.2783(6) 0.5681(3) 0.032(2) Uani 1 1 d . . . . .
H17 H 0.032711 0.276391 0.567954 0.038 Uiso 1 1 calc R . . . .
C7 C -0.0133(5) 0.4345(6) 0.6641(3) 0.0274(19) Uani 1 1 d . . . . .
N12 N 0.4211(7) 0.6328(7) 0.4809(3) 0.055(3) Uani 1 1 d . . . . .
C35 C 0.5530(5) 0.5432(6) 0.3435(3) 0.0281(19) Uani 1 1 d . . . . .
H35A H 0.496365 0.556125 0.351016 0.034 Uiso 1 1 calc R . . . .
H35B H 0.588038 0.552913 0.366012 0.034 Uiso 1 1 calc R . . . .
O10 O 0.8297(6) 0.3804(6) 0.2225(2) 0.060(2) Uani 1 1 d . . . . .
C25 C 0.4210(5) 0.3346(6) 0.3986(3) 0.0271(18) Uani 1 1 d . . . . .
C31 C 0.8245(6) 0.4315(7) 0.3788(3) 0.031(2) Uani 1 1 d . . . . .
H31 H 0.799349 0.441000 0.402824 0.037 Uiso 1 1 calc R . . . .
C24 C 0.3380(6) 0.3379(7) 0.4023(3) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.307003 0.373247 0.384143 0.047 Uiso 1 1 calc R . . . .
C15 C 0.0113(5) 0.3626(7) 0.6326(3) 0.029(2) Uani 1 1 d . . . . .
H15A H -0.004871 0.295034 0.639648 0.035 Uiso 1 1 calc R . . . .
H15B H -0.015750 0.380139 0.608401 0.035 Uiso 1 1 calc R . . . .
N14 N 0.8080(6) 0.2245(6) 0.2009(3) 0.044(2) Uani 1 1 d . . . . .
O8 O 0.1171(6) 0.6999(7) 0.5653(2) 0.059(2) Uani 1 1 d . . . . .
C22 C 0.2999(6) 0.2914(7) 0.4316(3) 0.041(2) Uani 1 1 d . . . . .
H22 H 0.242562 0.292909 0.432951 0.049 Uiso 1 1 calc R . . . .
N10 N 0.1398(7) 0.6118(7) 0.5116(3) 0.051(2) Uani 1 1 d . . . . .
N8 N -0.2978(7) 0.2185(7) 0.7940(3) 0.059(3) Uani 1 1 d . . . . .
C21 C 0.4215(6) 0.2407(7) 0.4559(3) 0.035(2) Uani 1 1 d . . . . .
H21 H 0.451076 0.207186 0.475170 0.041 Uiso 1 1 calc R . . . .
C13 C -0.3535(6) 0.3945(7) 0.6745(3) 0.031(2) Uani 1 1 d . . . . .
H13 H -0.381882 0.376843 0.697003 0.038 Uiso 1 1 calc R . . . .
C62 C 0.7332(8) 0.3011(9) 0.1350(3) 0.052(3) Uani 1 1 d . . . . .
H62A H 0.749474 0.329859 0.110220 0.062 Uiso 1 1 calc R . . . .
H62B H 0.673423 0.301881 0.136155 0.062 Uiso 1 1 calc R . . . .
C54 C 0.4272(6) 0.7136(8) 0.4592(3) 0.040(2) Uani 1 1 d . . . . .
C8 C 0.0358(6) 0.4187(7) 0.7006(3) 0.033(2) Uani 1 1 d . . . . .
H8A H 0.018664 0.465996 0.720030 0.049 Uiso 1 1 calc GR . . . .
H8B H 0.093356 0.427971 0.695128 0.049 Uiso 1 1 calc GR . . . .
H8C H 0.026908 0.351893 0.710069 0.049 Uiso 1 1 calc GR . . . .
C28 C 0.5081(6) 0.4204(7) 0.2935(3) 0.034(2) Uani 1 1 d . . . . .
H28A H 0.524808 0.464241 0.272790 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.451635 0.433651 0.300127 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.513456 0.352088 0.285133 0.050 Uiso 1 1 calc GR . . . .
C32 C 0.9075(6) 0.4316(6) 0.3750(3) 0.0300(19) Uani 1 1 d . . . . .
H32 H 0.939218 0.443296 0.397096 0.036 Uiso 1 1 calc R . . . .
N9 N 0.1511(7) 0.7823(7) 0.5120(3) 0.053(3) Uani 1 1 d . . . . .
C42 C -0.2884(7) 0.3181(8) 0.7909(3) 0.042(2) Uani 1 1 d . . . . .
C36 C 0.5731(5) 0.7065(7) 0.3205(3) 0.0293(19) Uani 1 1 d . . . . .
C23 C 0.4641(6) 0.2840(7) 0.4266(3) 0.0306(19) Uani 1 1 d . . . . .
H23 H 0.521303 0.279576 0.425521 0.037 Uiso 1 1 calc R . . . .
C39 C 0.5503(6) 0.8476(7) 0.3579(3) 0.033(2) Uani 1 1 d . . . . .
H39 H 0.534209 0.875617 0.381518 0.039 Uiso 1 1 calc R . . . .
C14 C -0.2706(6) 0.3930(6) 0.6754(3) 0.0299(19) Uani 1 1 d . . . . .
H14 H -0.242142 0.373379 0.697695 0.036 Uiso 1 1 calc R . . . .
C1 C -0.0480(6) 0.8658(7) 0.6894(3) 0.033(2) Uani 1 1 d . . . . .
H1 H -0.066957 0.908689 0.708777 0.040 Uiso 1 1 calc R . . . .
C63 C 0.7615(8) 0.1984(9) 0.1367(4) 0.063(4) Uani 1 1 d . . . . .
H63A H 0.725306 0.156811 0.121119 0.076 Uiso 1 1 calc R . . . .
H63B H 0.816383 0.194352 0.125675 0.076 Uiso 1 1 calc R . . . .
C20 C 0.2158(6) 0.3228(7) 0.5975(3) 0.041(2) Uani 1 1 d . . . . .
H20 H 0.245782 0.351191 0.617773 0.049 Uiso 1 1 calc R . . . .
C41 C -0.2870(8) 0.4790(9) 0.8203(4) 0.056(3) Uani 1 1 d . . . . .
H41A H -0.269228 0.497233 0.794572 0.084 Uiso 1 1 calc GR . . . .
H41B H -0.247504 0.502301 0.838990 0.084 Uiso 1 1 calc GR . . . .
H41C H -0.339664 0.508938 0.825485 0.084 Uiso 1 1 calc GR . . . .
C60 C 0.8016(7) 0.3241(7) 0.1976(3) 0.041(2) Uani 1 1 d . . . . .
C4 C -0.0486(6) 0.7672(6) 0.6961(3) 0.033(2) Uani 1 1 d . . . . .
H4 H -0.066874 0.742608 0.719988 0.039 Uiso 1 1 calc R . . . .
C40 C 0.5495(6) 0.7470(7) 0.3549(3) 0.033(2) Uani 1 1 d . . . . .
H40 H 0.533405 0.706857 0.375710 0.039 Uiso 1 1 calc R . . . .
C59 C 0.8384(9) 0.1852(9) 0.2365(4) 0.058(3) Uani 1 1 d . . . . .
H59A H 0.881707 0.227517 0.246177 0.087 Uiso 1 1 calc GR . . . .
H59B H 0.859607 0.118999 0.232269 0.087 Uiso 1 1 calc GR . . . .
H59C H 0.794535 0.182523 0.255257 0.087 Uiso 1 1 calc GR . . . .
C61 C 0.7525(7) 0.4658(8) 0.1628(4) 0.052(3) Uani 1 1 d . . . . .
H61A H 0.795745 0.494889 0.147426 0.077 Uiso 1 1 calc GR . . . .
H61B H 0.752636 0.495070 0.188266 0.077 Uiso 1 1 calc GR . . . .
H61C H 0.700289 0.478233 0.150470 0.077 Uiso 1 1 calc GR . . . .
C51 C 0.1593(11) 0.6993(12) 0.4524(4) 0.080(5) Uani 1 1 d . . . . .
H51A H 0.197906 0.697381 0.430895 0.096 Uiso 1 1 calc R . . . .
H51B H 0.104444 0.702422 0.441238 0.096 Uiso 1 1 calc R . . . .
C48 C 0.1352(7) 0.6998(8) 0.5316(3) 0.043(2) Uani 1 1 d . . . . .
C64 C 0.7633(10) 0.1605(8) 0.1758(4) 0.066(4) Uani 1 1 d . . . . .
H64A H 0.707292 0.153768 0.185398 0.080 Uiso 1 1 calc R . . . .
H64B H 0.788430 0.094679 0.175917 0.080 Uiso 1 1 calc R . . . .
C52 C 0.1723(14) 0.7879(12) 0.4722(4) 0.096(6) Uani 1 1 d . . . . .
H52A H 0.140053 0.840358 0.459994 0.115 Uiso 1 1 calc R . . . .
H52B H 0.230002 0.806127 0.469954 0.115 Uiso 1 1 calc R . . . .
C55 C 0.4147(12) 0.8931(11) 0.4563(4) 0.084(5) Uani 1 1 d . . . . .
H55A H 0.469511 0.919902 0.457974 0.126 Uiso 1 1 calc GR . . . .
H55B H 0.376294 0.940318 0.467053 0.126 Uiso 1 1 calc GR . . . .
H55C H 0.401148 0.880536 0.429579 0.126 Uiso 1 1 calc GR . . . .
C50 C 0.1659(14) 0.6065(12) 0.4725(5) 0.097(6) Uani 1 1 d . . . . .
H50A H 0.132973 0.556757 0.459067 0.116 Uiso 1 1 calc R . . . .
H50B H 0.222822 0.584496 0.471851 0.116 Uiso 1 1 calc R . . . .
C53 C 0.4411(14) 0.5387(11) 0.4615(6) 0.104(7) Uani 1 1 d . . . . .
H53A H 0.455985 0.551754 0.434961 0.156 Uiso 1 1 calc GR . . . .
H53B H 0.394064 0.495125 0.462217 0.156 Uiso 1 1 calc GR . . . .
H53C H 0.486538 0.507184 0.474633 0.156 Uiso 1 1 calc GR . . . .
C44 C -0.3199(11) 0.1735(11) 0.8298(6) 0.093(6) Uani 1 1 d . . . . .
H44A H -0.298341 0.105834 0.830786 0.111 Uiso 1 1 calc R . . . .
H44B H -0.379521 0.169743 0.831729 0.111 Uiso 1 1 calc R . . . .
C47 C 0.1529(13) 0.8749(10) 0.5335(4) 0.087(5) Uani 1 1 d . . . . .
H47A H 0.104755 0.879427 0.549663 0.130 Uiso 1 1 calc GR . . . .
H47B H 0.153800 0.930210 0.515660 0.130 Uiso 1 1 calc GR . . . .
H47C H 0.201383 0.876838 0.549526 0.130 Uiso 1 1 calc GR . . . .
C46 C -0.3105(9) 0.3332(11) 0.8607(4) 0.062(3) Uani 1 1 d . . . . .
H46A H -0.280242 0.371273 0.880053 0.074 Uiso 1 1 calc R . . . .
H46B H -0.368831 0.339646 0.866378 0.074 Uiso 1 1 calc R . . . .
C57 C 0.3835(11) 0.7221(12) 0.5372(4) 0.079(5) Uani 1 1 d . . . . .
H57A H 0.324250 0.719478 0.540703 0.094 Uiso 1 1 calc R . . . .
H57B H 0.407800 0.725219 0.562979 0.094 Uiso 1 1 calc R . . . .
C49 C 0.1250(12) 0.5226(10) 0.5318(6) 0.098(6) Uani 1 1 d . . . . .
H49A H 0.176513 0.490821 0.537859 0.147 Uiso 1 1 calc GR . . . .
H49B H 0.092234 0.478684 0.516025 0.147 Uiso 1 1 calc GR . . . .
H49C H 0.096010 0.537191 0.555541 0.147 Uiso 1 1 calc GR . . . .
C43 C -0.2987(12) 0.1596(12) 0.7603(6) 0.099(6) Uani 1 1 d . . . . .
H43A H -0.280787 0.198939 0.738467 0.148 Uiso 1 1 calc GR . . . .
H43B H -0.353653 0.135729 0.755638 0.148 Uiso 1 1 calc GR . . . .
H43C H -0.262235 0.103581 0.763589 0.148 Uiso 1 1 calc GR . . . .
C56 C 0.4014(15) 0.8105(12) 0.5189(4) 0.102(7) Uani 1 1 d . . . . .
H56A H 0.452020 0.837376 0.529635 0.123 Uiso 1 1 calc R . . . .
H56B H 0.357682 0.858092 0.524286 0.123 Uiso 1 1 calc R . . . .
C58 C 0.407(2) 0.6329(13) 0.5208(5) 0.142(12) Uani 1 1 d . . . . .
H58A H 0.365219 0.583438 0.526435 0.170 Uiso 1 1 calc R . . . .
H58B H 0.457575 0.611108 0.533544 0.170 Uiso 1 1 calc R . . . .
C45 C -0.2874(12) 0.2313(14) 0.8630(5) 0.100(7) Uani 1 1 d . . . . .
H45A H -0.308017 0.202928 0.887047 0.119 Uiso 1 1 calc R . . . .
H45B H -0.227721 0.226335 0.863271 0.119 Uiso 1 1 calc R . . . .


_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
Br4 Zn2 2.3821(15) . ?
Br5 Zn3 2.3690(16) . ?
Br2 Zn1 2.3603(16) . ?
Br3 Zn2 2.3797(16) . ?
Zn3 Br6 2.3469(15) . ?
Zn3 N6 2.044(8) . ?
Zn3 N5 2.042(8) 4_465 ?
Zn1 Br1 2.3459(15) . ?
Zn1 N2 2.044(8) 4_565 ?
Zn1 N1 2.052(7) . ?
Zn2 N3 2.047(7) . ?
Zn2 N4 2.055(7) . ?
O4 C26 1.446(10) . ?
O4 C25 1.344(11) . ?
O1 C10 1.349(11) . ?
O1 C9 1.453(11) . ?
O6 C30 1.356(11) . ?
O6 C29 1.445(11) . ?
O5 C35 1.433(10) . ?
O5 C36 1.364(11) . ?
O2 C6 1.437(10) . ?
O2 C5 1.356(11) . ?
N2 C12 1.360(13) . ?
N2 C13 1.347(13) . ?
O3 C16 1.348(11) . ?
O3 C15 1.447(11) . ?
O9 C54 1.208(12) . ?
N3 C18 1.344(12) . ?
N3 C19 1.331(13) . ?
N6 C38 1.340(13) . ?
N6 C39 1.353(12) . ?
N4 C22 1.349(13) . ?
N4 C21 1.324(12) . ?
N5 C33 1.329(13) . ?
N5 C32 1.352(13) . ?
N1 C2 1.343(12) . ?
N1 C1 1.349(12) . ?
C34 H34 0.9500 . ?
C34 C33 1.382(13) . ?
C34 C30 1.390(13) . ?
C3 H3 0.9500 . ?
C3 C5 1.385(13) . ?
C3 C2 1.381(12) . ?
O7 C42 1.239(14) . ?
C33 H33 0.9500 . ?
C10 C11 1.385(13) . ?
C10 C14 1.406(13) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.534(12) . ?
C18 H18 0.9500 . ?
C18 C17 1.384(14) . ?
C27 C29 1.510(12) . ?
C27 C35 1.539(12) . ?
C27 C28 1.529(13) . ?
N13 C62 1.463(15) . ?
N13 C60 1.367(14) . ?
N13 C61 1.435(13) . ?
C30 C31 1.396(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C7 1.507(13) . ?
C12 H12 0.9500 . ?
C12 C11 1.348(13) . ?
C11 H11 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.527(12) . ?
C5 C4 1.381(13) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
N7 C42 1.351(14) . ?
N7 C41 1.453(15) . ?
N7 C46 1.461(15) . ?
C2 H2 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.396(14) . ?
C37 H37 0.9500 . ?
C37 C38 1.360(13) . ?
C37 C36 1.383(13) . ?
C16 C17 1.391(13) . ?
C16 C20 1.392(13) . ?
N11 C54 1.393(13) . ?
N11 C55 1.459(17) . ?
N11 C56 1.453(16) . ?
C38 H38 0.9500 . ?
C17 H17 0.9500 . ?
C7 C15 1.533(13) . ?
C7 C8 1.531(13) . ?
N12 C54 1.344(15) . ?
N12 C53 1.490(17) . ?
N12 C58 1.416(19) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O10 C60 1.253(13) . ?
C25 C24 1.381(13) . ?
C25 C23 1.396(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(13) . ?
C24 H24 0.9500 . ?
C24 C22 1.363(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N14 C60 1.367(13) . ?
N14 C59 1.449(15) . ?
N14 C64 1.444(15) . ?
O8 C48 1.222(13) . ?
C22 H22 0.9500 . ?
N10 C48 1.391(15) . ?
N10 C50 1.437(19) . ?
N10 C49 1.431(17) . ?
N8 C42 1.370(14) . ?
N8 C44 1.45(2) . ?
N8 C43 1.429(19) . ?
C21 H21 0.9500 . ?
C21 C23 1.379(13) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.478(17) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C32 H32 0.9500 . ?
N9 C48 1.343(14) . ?
N9 C52 1.443(16) . ?
N9 C47 1.471(16) . ?
C36 C40 1.385(13) . ?
C23 H23 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.375(13) . ?
C14 H14 0.9500 . ?
C1 H1 0.9500 . ?
C1 C4 1.365(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.47(2) . ?
C20 H20 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C4 H4 0.9500 . ?
C40 H40 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.41(2) . ?
C51 C50 1.45(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.50(3) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.44(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C56 1.40(2) . ?
C57 C58 1.40(2) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?

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
Br6 Zn3 Br5 121.73(6) . . ?
N6 Zn3 Br5 106.8(2) . . ?
N6 Zn3 Br6 109.9(2) . . ?
N5 Zn3 Br5 105.2(2) 4_465 . ?
N5 Zn3 Br6 108.6(2) 4_465 . ?
N5 Zn3 N6 102.9(3) 4_465 . ?
Br1 Zn1 Br2 121.72(6) . . ?
N2 Zn1 Br2 105.3(2) 4_565 . ?
N2 Zn1 Br1 109.9(2) 4_565 . ?
N2 Zn1 N1 102.5(3) 4_565 . ?
N1 Zn1 Br2 107.4(2) . . ?
N1 Zn1 Br1 108.4(2) . . ?
Br3 Zn2 Br4 125.36(5) . . ?
N3 Zn2 Br4 104.5(2) . . ?
N3 Zn2 Br3 104.3(2) . . ?
N3 Zn2 N4 115.9(3) . . ?
N4 Zn2 Br4 103.4(2) . . ?
N4 Zn2 Br3 104.2(2) . . ?
C25 O4 C26 118.7(7) . . ?
C10 O1 C9 118.6(7) . . ?
C30 O6 C29 117.8(7) . . ?
C36 O5 C35 117.5(7) . . ?
C5 O2 C6 117.6(7) . . ?
C12 N2 Zn1 119.8(6) . 4_465 ?
C13 N2 Zn1 121.8(6) . 4_465 ?
C13 N2 C12 117.4(8) . . ?
C16 O3 C15 118.2(7) . . ?
C18 N3 Zn2 122.6(6) . . ?
C19 N3 Zn2 118.6(6) . . ?
C19 N3 C18 118.2(8) . . ?
C38 N6 Zn3 123.6(6) . . ?
C38 N6 C39 116.3(8) . . ?
C39 N6 Zn3 120.0(7) . . ?
C22 N4 Zn2 119.0(6) . . ?
C21 N4 Zn2 122.2(6) . . ?
C21 N4 C22 118.2(8) . . ?
C33 N5 Zn3 122.0(7) . 4_565 ?
C33 N5 C32 117.4(8) . . ?
C32 N5 Zn3 119.6(6) . 4_565 ?
C2 N1 Zn1 120.6(6) . . ?
C2 N1 C1 116.8(8) . . ?
C1 N1 Zn1 122.6(6) . . ?
C33 C34 H34 121.2 . . ?
C33 C34 C30 117.6(9) . . ?
C30 C34 H34 121.2 . . ?
C5 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C2 C3 C5 117.3(9) . . ?
N5 C33 C34 123.9(9) . . ?
N5 C33 H33 118.0 . . ?
C34 C33 H33 118.0 . . ?
O1 C10 C11 117.2(8) . . ?
O1 C10 C14 124.0(8) . . ?
C11 C10 C14 118.8(8) . . ?
O4 C26 H26A 110.2 . . ?
O4 C26 H26B 110.2 . . ?
O4 C26 C27 107.4(7) . . ?
H26A C26 H26B 108.5 . . ?
C27 C26 H26A 110.2 . . ?
C27 C26 H26B 110.2 . . ?
N3 C18 H18 118.6 . . ?
N3 C18 C17 122.8(9) . . ?
C17 C18 H18 118.6 . . ?
C26 C27 C35 106.5(7) . . ?
C29 C27 C26 108.1(7) . . ?
C29 C27 C35 111.1(7) . . ?
C29 C27 C28 107.7(8) . . ?
C28 C27 C26 111.8(7) . . ?
C28 C27 C35 111.5(8) . . ?
C60 N13 C62 123.2(9) . . ?
C60 N13 C61 119.9(9) . . ?
C61 N13 C62 116.8(9) . . ?
O6 C30 C34 125.0(8) . . ?
O6 C30 C31 114.9(8) . . ?
C34 C30 C31 120.1(8) . . ?
O1 C9 H9A 110.0 . . ?
O1 C9 H9B 110.0 . . ?
O1 C9 C7 108.2(7) . . ?
H9A C9 H9B 108.4 . . ?
C7 C9 H9A 110.0 . . ?
C7 C9 H9B 110.0 . . ?
N2 C12 H12 118.7 . . ?
C11 C12 N2 122.5(9) . . ?
C11 C12 H12 118.7 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0(9) . . ?
C12 C11 H11 120.0 . . ?
O2 C6 H6A 110.1 . . ?
O2 C6 H6B 110.1 . . ?
O2 C6 C7 107.9(7) . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
O2 C5 C3 124.9(8) . . ?
O2 C5 C4 116.0(8) . . ?
C4 C5 C3 119.1(9) . . ?
O6 C29 C27 108.2(7) . . ?
O6 C29 H29A 110.1 . . ?
O6 C29 H29B 110.1 . . ?
C27 C29 H29A 110.1 . . ?
C27 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
C42 N7 C41 119.6(9) . . ?
C42 N7 C46 124.2(10) . . ?
C41 N7 C46 116.1(10) . . ?
N1 C2 C3 124.4(9) . . ?
N1 C2 H2 117.8 . . ?
C3 C2 H2 117.8 . . ?
N3 C19 H19 118.3 . . ?
N3 C19 C20 123.3(9) . . ?
C20 C19 H19 118.3 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0(10) . . ?
C36 C37 H37 120.0 . . ?
O3 C16 C17 125.9(8) . . ?
O3 C16 C20 114.8(8) . . ?
C17 C16 C20 119.2(9) . . ?
C54 N11 C55 119.0(10) . . ?
C54 N11 C56 123.9(10) . . ?
C56 N11 C55 116.3(11) . . ?
N6 C38 C37 123.0(9) . . ?
N6 C38 H38 118.5 . . ?
C37 C38 H38 118.5 . . ?
C18 C17 C16 118.6(9) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C9 C7 C6 111.7(7) . . ?
C9 C7 C15 108.3(7) . . ?
C9 C7 C8 107.1(8) . . ?
C6 C7 C15 107.0(7) . . ?
C6 C7 C8 111.0(7) . . ?
C8 C7 C15 111.8(7) . . ?
C54 N12 C53 115.4(12) . . ?
C54 N12 C58 124.9(11) . . ?
C58 N12 C53 119.2(13) . . ?
O5 C35 C27 107.4(7) . . ?
O5 C35 H35A 110.2 . . ?
O5 C35 H35B 110.2 . . ?
C27 C35 H35A 110.2 . . ?
C27 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
O4 C25 C24 117.4(8) . . ?
O4 C25 C23 125.3(8) . . ?
C24 C25 C23 117.3(8) . . ?
C30 C31 H31 121.4 . . ?
C32 C31 C30 117.2(9) . . ?
C32 C31 H31 121.4 . . ?
C25 C24 H24 119.4 . . ?
C22 C24 C25 121.1(9) . . ?
C22 C24 H24 119.4 . . ?
O3 C15 C7 108.0(7) . . ?
O3 C15 H15A 110.1 . . ?
O3 C15 H15B 110.1 . . ?
C7 C15 H15A 110.1 . . ?
C7 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
C60 N14 C59 118.0(10) . . ?
C60 N14 C64 120.5(10) . . ?
C64 N14 C59 118.7(9) . . ?
N4 C22 C24 121.3(9) . . ?
N4 C22 H22 119.3 . . ?
C24 C22 H22 119.3 . . ?
C48 N10 C50 122.7(11) . . ?
C48 N10 C49 118.2(12) . . ?
C49 N10 C50 118.8(13) . . ?
C42 N8 C44 121.2(12) . . ?
C42 N8 C43 119.6(13) . . ?
C43 N8 C44 118.5(13) . . ?
N4 C21 H21 118.2 . . ?
N4 C21 C23 123.6(9) . . ?
C23 C21 H21 118.2 . . ?
N2 C13 H13 118.1 . . ?
N2 C13 C14 123.8(9) . . ?
C14 C13 H13 118.1 . . ?
N13 C62 H62A 109.0 . . ?
N13 C62 H62B 109.0 . . ?
N13 C62 C63 113.0(10) . . ?
H62A C62 H62B 107.8 . . ?
C63 C62 H62A 109.0 . . ?
C63 C62 H62B 109.0 . . ?
O9 C54 N11 120.4(11) . . ?
O9 C54 N12 124.5(11) . . ?
N12 C54 N11 115.1(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N5 C32 C31 123.7(9) . . ?
N5 C32 H32 118.2 . . ?
C31 C32 H32 118.2 . . ?
C48 N9 C52 125.9(11) . . ?
C48 N9 C47 117.5(10) . . ?
C52 N9 C47 116.5(11) . . ?
O7 C42 N7 121.1(10) . . ?
O7 C42 N8 120.5(11) . . ?
N7 C42 N8 118.4(10) . . ?
O5 C36 C37 117.1(9) . . ?
O5 C36 C40 124.3(8) . . ?
C37 C36 C40 118.6(9) . . ?
C25 C23 H23 120.8 . . ?
C21 C23 C25 118.4(8) . . ?
C21 C23 H23 120.8 . . ?
N6 C39 H39 117.7 . . ?
N6 C39 C40 124.5(9) . . ?
C40 C39 H39 117.7 . . ?
C10 C14 H14 121.3 . . ?
C13 C14 C10 117.3(9) . . ?
C13 C14 H14 121.3 . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C4 122.6(9) . . ?
C4 C1 H1 118.7 . . ?
C62 C63 H63A 109.1 . . ?
C62 C63 H63B 109.1 . . ?
H63A C63 H63B 107.9 . . ?
C64 C63 C62 112.3(11) . . ?
C64 C63 H63A 109.1 . . ?
C64 C63 H63B 109.1 . . ?
C19 C20 H20 121.1 . . ?
C16 C20 C19 117.8(10) . . ?
C16 C20 H20 121.1 . . ?
N7 C41 H41A 109.5 . . ?
N7 C41 H41B 109.5 . . ?
N7 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O10 C60 N13 120.0(10) . . ?
O10 C60 N14 121.3(10) . . ?
N14 C60 N13 118.7(10) . . ?
C5 C4 H4 120.1 . . ?
C1 C4 C5 119.8(9) . . ?
C1 C4 H4 120.1 . . ?
C36 C40 H40 121.3 . . ?
C39 C40 C36 117.5(9) . . ?
C39 C40 H40 121.3 . . ?
N14 C59 H59A 109.5 . . ?
N14 C59 H59B 109.5 . . ?
N14 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N13 C61 H61A 109.5 . . ?
N13 C61 H61B 109.5 . . ?
N13 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
H51A C51 H51B 106.9 . . ?
C52 C51 H51A 107.4 . . ?
C52 C51 H51B 107.4 . . ?
C52 C51 C50 119.8(13) . . ?
C50 C51 H51A 107.4 . . ?
C50 C51 H51B 107.4 . . ?
O8 C48 N10 120.2(10) . . ?
O8 C48 N9 122.8(11) . . ?
N9 C48 N10 117.0(10) . . ?
N14 C64 C63 111.6(11) . . ?
N14 C64 H64A 109.3 . . ?
N14 C64 H64B 109.3 . . ?
C63 C64 H64A 109.3 . . ?
C63 C64 H64B 109.3 . . ?
H64A C64 H64B 108.0 . . ?
N9 C52 H52A 108.9 . . ?
N9 C52 H52B 108.9 . . ?
C51 C52 N9 113.2(13) . . ?
C51 C52 H52A 108.9 . . ?
C51 C52 H52B 108.9 . . ?
H52A C52 H52B 107.8 . . ?
N11 C55 H55A 109.5 . . ?
N11 C55 H55B 109.5 . . ?
N11 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N10 C50 C51 113.3(12) . . ?
N10 C50 H50A 108.9 . . ?
N10 C50 H50B 108.9 . . ?
C51 C50 H50A 108.9 . . ?
C51 C50 H50B 108.9 . . ?
H50A C50 H50B 107.7 . . ?
N12 C53 H53A 109.5 . . ?
N12 C53 H53B 109.5 . . ?
N12 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N8 C44 H44A 109.4 . . ?
N8 C44 H44B 109.4 . . ?
N8 C44 C45 111.0(12) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.4 . . ?
C45 C44 H44B 109.4 . . ?
N9 C47 H47A 109.5 . . ?
N9 C47 H47B 109.5 . . ?
N9 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N7 C46 H46A 109.5 . . ?
N7 C46 H46B 109.5 . . ?
H46A C46 H46B 108.0 . . ?
C45 C46 N7 110.9(12) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H57A C57 H57B 106.9 . . ?
C56 C57 H57A 107.3 . . ?
C56 C57 H57B 107.3 . . ?
C56 C57 C58 120.0(14) . . ?
C58 C57 H57A 107.3 . . ?
C58 C57 H57B 107.3 . . ?
N10 C49 H49A 109.5 . . ?
N10 C49 H49B 109.5 . . ?
N10 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N8 C43 H43A 109.5 . . ?
N8 C43 H43B 109.5 . . ?
N8 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N11 C56 H56A 108.8 . . ?
N11 C56 H56B 108.8 . . ?
C57 C56 N11 113.9(13) . . ?
C57 C56 H56A 108.8 . . ?
C57 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
N12 C58 H58A 108.1 . . ?
N12 C58 H58B 108.1 . . ?
C57 C58 N12 116.8(13) . . ?
C57 C58 H58A 108.1 . . ?
C57 C58 H58B 108.1 . . ?
H58A C58 H58B 107.3 . . ?
C44 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
C46 C45 C44 111.5(15) . . ?
C46 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5
2 0.5

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_data
_database_code_depnum_ccdc_archive 'CCDC 1919899'
loop_
_audit_author_name
_audit_author_address
'JY T'
;FJIRSM
China
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2020-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C80 H84 Br12 N12 O12 Zn6), 4(C5 H9 N O)'
_chemical_formula_sum            'C60 H78 Br6 N10 O10 Zn3'
_chemical_formula_weight         1774.89
_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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
Zn Zn -1.5491 0.6778 '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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   33.1022(15)
_cell_length_b                   13.6273(4)
_cell_length_c                   16.0057(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7220.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5339
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.7230
_cell_measurement_theta_min      4.4290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.534
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17519
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.143
_diffrn_reflns_theta_min         3.507
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5674
_reflns_number_total             7060
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.518
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         7060
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.154
_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)+(0.0156P)²+63.2602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1365
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Same fragment restrains
{C21, N25, C22, C23, C24, C25, O4} sigma for 1-2: 0.02, 1-3: 0.04
as
{C31, N35, C32, C33, C34, C35, O34}
{C21, N25, C22, C23, C24, C25, O4} sigma for 1-2: 0.02, 1-3: 0.04
as
{C41, N45, C42, C43, C44, C45, O44}
3. Others
 Fixed Sof: C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) N35(0.5) C32(0.5) H32A(0.5)
 H32B(0.5) C33(0.5) H33A(0.5) H33B(0.5) C34(0.5) H34A(0.5) H34B(0.5) C35(0.5)
 O34(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) N45(0.5) C42(0.5) H42A(0.5)
 H42B(0.5) C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5) C45(0.5)
 O44(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C9(H9A,H9B), C15(H15A,H15B), C22(H22A,H22B), C23(H23A,H23B),
 C24(H24A,H24B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C42(H42A,H42B),
  C43(H43A,H43B), C44(H44A,H44B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C21(H21A,H21B,H21C), C31(H31A,H31B,H31C), C41(H41A,H41B,H41C)
;
_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
Br1 Br 0.30066(3) 0.12397(5) 0.35430(5) 0.0426(2) Uani 1 1 d . . . . .
Br2 Br 0.41922(2) 0.18622(6) 0.39952(5) 0.04133(19) Uani 1 1 d . . . . .
Br3 Br 0.46280(3) 1.18629(7) 0.85598(6) 0.0541(2) Uani 1 1 d . . . . .
Zn1 Zn 0.35004(3) 0.20383(6) 0.43441(5) 0.0316(2) Uani 1 1 d . . . . .
Zn2 Zn 0.500000 1.10334(9) 0.750000 0.0386(3) Uani 1 2 d S T P . .
O1 O 0.31124(14) 0.6476(3) 0.4328(3) 0.0336(10) Uani 1 1 d . . . . .
O2 O 0.34796(14) 0.8214(3) 0.3171(3) 0.0343(10) Uani 1 1 d . . . . .
O3 O 0.36434(15) 0.8786(3) 0.5684(3) 0.0381(11) Uani 1 1 d . . . . .
N1 N 0.33675(17) 0.3507(4) 0.4333(3) 0.0296(12) Uani 1 1 d . . . . .
N2 N 0.34739(18) 0.8241(4) 0.0602(3) 0.0336(12) Uani 1 1 d . . . . .
N3 N 0.45894(19) 1.0210(4) 0.6859(4) 0.0367(13) Uani 1 1 d . . . . .
C1 C 0.3613(2) 0.4144(5) 0.4727(4) 0.0338(15) Uani 1 1 d . . . . .
H1 H 0.384671 0.389148 0.499542 0.041 Uiso 1 1 calc R . . . .
C2 C 0.3545(2) 0.5138(5) 0.4764(4) 0.0314(14) Uani 1 1 d . . . . .
H2 H 0.372405 0.555841 0.505982 0.038 Uiso 1 1 calc R . . . .
C3 C 0.3207(2) 0.5512(4) 0.4357(4) 0.0290(14) Uani 1 1 d . . . . .
C4 C 0.2949(2) 0.4868(5) 0.3939(4) 0.0335(15) Uani 1 1 d . . . . .
H4 H 0.271665 0.510259 0.365425 0.040 Uiso 1 1 calc R . . . .
C5 C 0.3041(2) 0.3883(5) 0.3950(4) 0.0300(14) Uani 1 1 d . . . . .
H5 H 0.286332 0.344463 0.367072 0.036 Uiso 1 1 calc R . . . .
C6 C 0.3396(2) 0.7160(4) 0.4688(4) 0.0318(14) Uani 1 1 d . . . . .
H6A H 0.366128 0.710061 0.440701 0.038 Uiso 1 1 calc R . . . .
H6B H 0.343282 0.701850 0.528951 0.038 Uiso 1 1 calc R . . . .
C7 C 0.3228(2) 0.8192(5) 0.4571(4) 0.0304(14) Uani 1 1 d . . . . .
C8 C 0.2850(2) 0.8360(5) 0.5103(4) 0.0370(16) Uani 1 1 d . . . . .
H8A H 0.275837 0.903881 0.503636 0.055 Uiso 1 1 calc GR . . . .
H8B H 0.291388 0.823664 0.569196 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.263608 0.791059 0.492218 0.055 Uiso 1 1 calc GR . . . .
C9 C 0.3117(2) 0.8369(5) 0.3661(4) 0.0296(14) Uani 1 1 d . . . . .
H9A H 0.290248 0.790698 0.348366 0.036 Uiso 1 1 calc R . . . .
H9B H 0.301658 0.904732 0.358444 0.036 Uiso 1 1 calc R . . . .
C10 C 0.3454(2) 0.8264(5) 0.2326(4) 0.0304(14) Uani 1 1 d . . . . .
C11 C 0.3814(2) 0.8061(5) 0.1908(4) 0.0351(15) Uani 1 1 d . . . . .
H11 H 0.405481 0.793030 0.221017 0.042 Uiso 1 1 calc R . . . .
C12 C 0.3812(2) 0.8053(5) 0.1052(4) 0.0343(15) Uani 1 1 d . . . . .
H12 H 0.405657 0.791028 0.076470 0.041 Uiso 1 1 calc R . . . .
C13 C 0.3134(2) 0.8446(5) 0.1011(4) 0.0374(16) Uani 1 1 d . . . . .
H13 H 0.289648 0.857592 0.069577 0.045 Uiso 1 1 calc R . . . .
C14 C 0.3110(2) 0.8480(5) 0.1873(4) 0.0367(16) Uani 1 1 d . . . . .
H14 H 0.286434 0.864650 0.214530 0.044 Uiso 1 1 calc R . . . .
C15 C 0.3567(2) 0.8902(5) 0.4799(4) 0.0322(15) Uani 1 1 d . . . . .
H15A H 0.381339 0.874851 0.447425 0.039 Uiso 1 1 calc R . . . .
H15B H 0.348502 0.958499 0.467472 0.039 Uiso 1 1 calc R . . . .
C16 C 0.3963(2) 0.9261(5) 0.6031(4) 0.0342(15) Uani 1 1 d . . . . .
C17 C 0.4263(2) 0.9743(5) 0.5582(4) 0.0368(16) Uani 1 1 d . . . . .
H17 H 0.425608 0.976143 0.498843 0.044 Uiso 1 1 calc R . . . .
C18 C 0.4570(2) 1.0192(5) 0.6017(4) 0.0375(16) Uani 1 1 d . . . . .
H18 H 0.477928 1.050562 0.570992 0.045 Uiso 1 1 calc R . . . .
C19 C 0.4296(2) 0.9746(5) 0.7280(4) 0.0426(19) Uani 1 1 d . . . . .
H19 H 0.430621 0.974870 0.787304 0.051 Uiso 1 1 calc R . . . .
C20 C 0.3979(3) 0.9267(5) 0.6898(4) 0.0420(18) Uani 1 1 d . . . . .
H20 H 0.377734 0.894722 0.721977 0.050 Uiso 1 1 calc R . . . .
C21 C 0.4744(4) 0.6946(8) 0.6028(9) 0.104(4) Uani 1 1 d D . . . .
H21A H 0.447115 0.693043 0.579107 0.157 Uiso 1 1 calc GR . . . .
H21B H 0.492309 0.731541 0.565454 0.157 Uiso 1 1 calc GR . . . .
H21C H 0.473685 0.726528 0.657623 0.157 Uiso 1 1 calc GR . . . .
N25 N 0.4897(2) 0.5933(6) 0.6120(6) 0.078(3) Uani 1 1 d D . . . .
C22 C 0.5303(3) 0.5734(9) 0.6429(11) 0.125(6) Uani 1 1 d D . . . .
H22A H 0.533482 0.595780 0.701342 0.150 Uiso 1 1 calc R . . . .
H22B H 0.550975 0.605663 0.607625 0.150 Uiso 1 1 calc R . . . .
C23 C 0.5331(3) 0.4605(7) 0.6365(7) 0.070(3) Uani 1 1 d D . . . .
H23A H 0.551579 0.441141 0.590732 0.084 Uiso 1 1 calc R . . . .
H23B H 0.543186 0.432199 0.689461 0.084 Uiso 1 1 calc R . . . .
C24 C 0.4903(3) 0.4249(8) 0.6186(7) 0.077(3) Uani 1 1 d D . . . .
H24A H 0.490060 0.379256 0.570493 0.092 Uiso 1 1 calc R . . . .
H24B H 0.478879 0.391025 0.667889 0.092 Uiso 1 1 calc R . . . .
C25 C 0.4667(3) 0.5162(8) 0.5990(5) 0.065(3) Uani 1 1 d D . . . .
O4 O 0.43148(18) 0.5175(6) 0.5766(4) 0.0719(19) Uani 1 1 d D . . . .
C31 C 0.2875(7) 0.5767(14) 0.1623(16) 0.069(7) Uani 0.5 1 d D . . A 1
H31A H 0.262953 0.540960 0.146972 0.104 Uiso 0.5 1 calc GR . . A 1
H31B H 0.297176 0.614397 0.114139 0.104 Uiso 0.5 1 calc GR . . A 1
H31C H 0.281620 0.621544 0.208611 0.104 Uiso 0.5 1 calc GR . . A 1
N35 N 0.3187(4) 0.5068(8) 0.1881(7) 0.040(3) Uani 0.5 1 d D . . A 1
C32 C 0.3583(9) 0.5429(17) 0.215(3) 0.061(10) Uani 0.5 1 d D . . A 1
H32A H 0.355645 0.590393 0.261763 0.073 Uiso 0.5 1 calc R . . A 1
H32B H 0.373078 0.574278 0.168604 0.073 Uiso 0.5 1 calc R . . A 1
C33 C 0.3795(5) 0.4479(11) 0.2442(9) 0.048(4) Uani 0.5 1 d D . . A 1
H33A H 0.407996 0.446709 0.225419 0.058 Uiso 0.5 1 calc R . . A 1
H33B H 0.378740 0.441874 0.305769 0.058 Uiso 0.5 1 calc R . . A 1
C34 C 0.3551(7) 0.3652(14) 0.2026(19) 0.039(5) Uani 0.5 1 d D . . A 1
H34A H 0.368684 0.342182 0.151056 0.047 Uiso 0.5 1 calc R . . A 1
H34B H 0.351854 0.308980 0.241127 0.047 Uiso 0.5 1 calc R . . A 1
C35 C 0.3145(7) 0.4109(12) 0.1823(17) 0.039(6) Uani 0.5 1 d D . . A 1
O34 O 0.2868(10) 0.367(2) 0.148(2) 0.046(5) Uani 0.5 1 d D . . A 1
C41 C 0.3636(9) 0.3422(19) 0.213(2) 0.057(8) Uani 0.5 1 d D . . B 2
H41A H 0.348069 0.282051 0.203036 0.085 Uiso 0.5 1 calc GR . . B 2
H41B H 0.372999 0.343888 0.270615 0.085 Uiso 0.5 1 calc GR . . B 2
H41C H 0.386982 0.343409 0.174904 0.085 Uiso 0.5 1 calc GR . . B 2
N45 N 0.3380(5) 0.4279(9) 0.1962(8) 0.038(3) Uani 0.5 1 d D . . B 2
C42 C 0.3537(8) 0.5263(16) 0.212(3) 0.070(13) Uani 0.5 1 d D . . B 2
H42A H 0.376611 0.541675 0.174605 0.084 Uiso 0.5 1 calc R . . B 2
H42B H 0.362633 0.533334 0.270876 0.084 Uiso 0.5 1 calc R . . B 2
C43 C 0.3171(7) 0.5929(11) 0.1936(11) 0.075(7) Uani 0.5 1 d D . . B 2
H43A H 0.308390 0.627748 0.244802 0.090 Uiso 0.5 1 calc R . . B 2
H43B H 0.324005 0.642121 0.150406 0.090 Uiso 0.5 1 calc R . . B 2
C44 C 0.2835(6) 0.5249(12) 0.1624(14) 0.061(6) Uani 0.5 1 d D . . B 2
H44A H 0.259184 0.531088 0.197872 0.073 Uiso 0.5 1 calc R . . B 2
H44B H 0.276145 0.541184 0.104039 0.073 Uiso 0.5 1 calc R . . B 2
C45 C 0.3006(7) 0.4224(12) 0.168(2) 0.045(7) Uani 0.5 1 d D . . B 2
O44 O 0.2806(10) 0.347(2) 0.162(2) 0.056(8) Uani 0.5 1 d D . . B 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
Br1 Zn1 2.3453(11) . ?
Br2 Zn1 2.3694(12) . ?
Br3 Zn2 2.3815(11) . ?
Zn1 N1 2.049(5) . ?
Zn1 N2 2.050(5) 8_566 ?
Zn2 N3 2.039(6) . ?
Zn2 N3 2.039(6) 4_656 ?
O1 C3 1.352(7) . ?
O1 C6 1.442(7) . ?
O2 C9 1.449(8) . ?
O2 C10 1.356(7) . ?
O3 C15 1.447(7) . ?
O3 C16 1.359(8) . ?
N1 C1 1.346(8) . ?
N1 C5 1.345(8) . ?
N2 C12 1.357(9) . ?
N2 C13 1.332(9) . ?
N3 C18 1.349(9) . ?
N3 C19 1.341(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.375(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(9) . ?
C3 C4 1.396(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.375(9) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.524(9) . ?
C7 C8 1.530(9) . ?
C7 C9 1.522(8) . ?
C7 C15 1.525(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.394(9) . ?
C10 C14 1.383(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.370(9) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.382(9) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.391(10) . ?
C16 C20 1.388(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.377(10) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 N25 1.478(12) . ?
N25 C22 1.457(12) . ?
N25 C25 1.313(11) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.546(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.523(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.502(13) . ?
C25 O4 1.221(9) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 N35 1.464(16) . ?
N35 C32 1.464(16) . ?
N35 C35 1.318(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.54(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.538(18) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.515(19) . ?
C35 O34 1.222(17) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 N45 1.467(16) . ?
N45 C42 1.462(17) . ?
N45 C45 1.322(15) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.54(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.530(18) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.509(18) . ?
C45 O44 1.221(16) . ?

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
Br1 Zn1 Br2 119.85(4) . . ?
N1 Zn1 Br1 107.38(16) . . ?
N1 Zn1 Br2 107.71(16) . . ?
N1 Zn1 N2 100.4(2) . 8_566 ?
N2 Zn1 Br1 114.88(17) 8_566 . ?
N2 Zn1 Br2 104.71(17) 8_566 . ?
Br3 Zn2 Br3 123.33(7) 4_656 . ?
N3 Zn2 Br3 105.96(18) . . ?
N3 Zn2 Br3 104.32(17) . 4_656 ?
N3 Zn2 Br3 104.32(16) 4_656 . ?
N3 Zn2 Br3 105.95(18) 4_656 4_656 ?
N3 Zn2 N3 113.2(3) . 4_656 ?
C3 O1 C6 117.5(5) . . ?
C10 O2 C9 118.7(5) . . ?
C16 O3 C15 119.0(5) . . ?
C1 N1 Zn1 119.8(4) . . ?
C5 N1 Zn1 123.3(4) . . ?
C5 N1 C1 116.9(5) . . ?
C12 N2 Zn1 116.8(5) . 8_565 ?
C13 N2 Zn1 123.9(5) . 8_565 ?
C13 N2 C12 118.4(6) . . ?
C18 N3 Zn2 122.9(5) . . ?
C19 N3 Zn2 119.3(5) . . ?
C19 N3 C18 117.4(6) . . ?
N1 C1 H1 118.0 . . ?
N1 C1 C2 123.9(6) . . ?
C2 C1 H1 118.0 . . ?
C1 C2 H2 120.9 . . ?
C1 C2 C3 118.1(6) . . ?
C3 C2 H2 120.9 . . ?
O1 C3 C2 124.0(6) . . ?
O1 C3 C4 116.9(6) . . ?
C2 C3 C4 119.1(6) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(6) . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 123.8(6) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
O1 C6 H6A 110.1 . . ?
O1 C6 H6B 110.1 . . ?
O1 C6 C7 108.1(5) . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
C6 C7 C8 111.6(5) . . ?
C6 C7 C15 106.7(5) . . ?
C9 C7 C6 110.5(5) . . ?
C9 C7 C8 108.2(6) . . ?
C9 C7 C15 107.8(5) . . ?
C15 C7 C8 111.9(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C9 C7 107.2(5) . . ?
O2 C9 H9A 110.3 . . ?
O2 C9 H9B 110.3 . . ?
C7 C9 H9A 110.3 . . ?
C7 C9 H9B 110.3 . . ?
H9A C9 H9B 108.5 . . ?
O2 C10 C11 114.6(6) . . ?
O2 C10 C14 125.8(6) . . ?
C14 C10 C11 119.6(6) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 C10 118.6(7) . . ?
C12 C11 H11 120.7 . . ?
N2 C12 C11 122.2(7) . . ?
N2 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
N2 C13 H13 118.5 . . ?
N2 C13 C14 123.1(7) . . ?
C14 C13 H13 118.5 . . ?
C10 C14 H14 121.0 . . ?
C13 C14 C10 118.0(7) . . ?
C13 C14 H14 121.0 . . ?
O3 C15 C7 107.1(5) . . ?
O3 C15 H15A 110.3 . . ?
O3 C15 H15B 110.3 . . ?
C7 C15 H15A 110.3 . . ?
C7 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
O3 C16 C17 124.7(6) . . ?
O3 C16 C20 116.2(6) . . ?
C20 C16 C17 119.1(6) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 C16 118.4(6) . . ?
C18 C17 H17 120.8 . . ?
N3 C18 C17 123.2(7) . . ?
N3 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
N3 C19 H19 118.3 . . ?
N3 C19 C20 123.5(6) . . ?
C20 C19 H19 118.3 . . ?
C16 C20 H20 120.8 . . ?
C19 C20 C16 118.4(7) . . ?
C19 C20 H20 120.8 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N25 C21 H21A 109.5 . . ?
N25 C21 H21B 109.5 . . ?
N25 C21 H21C 109.5 . . ?
C22 N25 C21 121.5(9) . . ?
C25 N25 C21 122.3(9) . . ?
C25 N25 C22 116.0(9) . . ?
N25 C22 H22A 111.2 . . ?
N25 C22 H22B 111.2 . . ?
N25 C22 C23 102.6(9) . . ?
H22A C22 H22B 109.2 . . ?
C23 C22 H22A 111.2 . . ?
C23 C22 H22B 111.2 . . ?
C22 C23 H23A 110.6 . . ?
C22 C23 H23B 110.6 . . ?
H23A C23 H23B 108.7 . . ?
C24 C23 C22 105.9(8) . . ?
C24 C23 H23A 110.6 . . ?
C24 C23 H23B 110.6 . . ?
C23 C24 H24A 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C25 C24 C23 105.0(8) . . ?
C25 C24 H24A 110.7 . . ?
C25 C24 H24B 110.7 . . ?
N25 C25 C24 109.2(8) . . ?
O4 C25 N25 126.1(10) . . ?
O4 C25 C24 124.7(9) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N35 C31 H31A 109.5 . . ?
N35 C31 H31B 109.5 . . ?
N35 C31 H31C 109.5 . . ?
C32 N35 C31 119.7(15) . . ?
C35 N35 C31 123.4(14) . . ?
C35 N35 C32 116.6(15) . . ?
N35 C32 H32A 111.3 . . ?
N35 C32 H32B 111.3 . . ?
N35 C32 C33 102.4(14) . . ?
H32A C32 H32B 109.2 . . ?
C33 C32 H32A 111.3 . . ?
C33 C32 H32B 111.3 . . ?
C32 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 C32 104.3(13) . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
C33 C34 H34A 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.8 . . ?
C35 C34 C33 104.9(13) . . ?
C35 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
N35 C35 C34 107.4(14) . . ?
O34 C35 N35 127(2) . . ?
O34 C35 C34 124(2) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N45 C41 H41A 109.5 . . ?
N45 C41 H41B 109.5 . . ?
N45 C41 H41C 109.5 . . ?
C42 N45 C41 119.6(17) . . ?
C45 N45 C41 124.0(16) . . ?
C45 N45 C42 116.4(15) . . ?
N45 C42 H42A 111.1 . . ?
N45 C42 H42B 111.1 . . ?
N45 C42 C43 103.1(14) . . ?
H42A C42 H42B 109.1 . . ?
C43 C42 H42A 111.1 . . ?
C43 C42 H42B 111.1 . . ?
C42 C43 H43A 110.5 . . ?
C42 C43 H43B 110.5 . . ?
H43A C43 H43B 108.7 . . ?
C44 C43 C42 106.1(12) . . ?
C44 C43 H43A 110.5 . . ?
C44 C43 H43B 110.5 . . ?
C43 C44 H44A 110.6 . . ?
C43 C44 H44B 110.6 . . ?
H44A C44 H44B 108.7 . . ?
C45 C44 C43 105.7(13) . . ?
C45 C44 H44A 110.6 . . ?
C45 C44 H44B 110.6 . . ?
N45 C45 C44 108.5(14) . . ?
O44 C45 N45 125(2) . . ?
O44 C45 C44 125(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_190927-5
_database_code_depnum_ccdc_archive 'CCDC 1919903'
loop_
_audit_author_name
_audit_author_address
'JY T'
;FJIRSM
China
;
_audit_update_record             
;
2020-08-01 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2020-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H42 Br6 N6 O6 Zn3, 2(C5 H10 O)'
_chemical_formula_sum            'C50 H62 Br6 N6 O8 Zn3'
_chemical_formula_weight         1550.62
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Zn Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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'
Br Br -0.9520 1.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8160 0.5450 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.889(2)
_cell_length_b                   13.4934(13)
_cell_length_c                   33.290(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7137(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25648
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      59.5170
_cell_measurement_theta_min      2.3420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.675
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1214
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            252053
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.907
_diffrn_reflns_theta_min         2.308
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     33.00 130.00   0.50    0.20    --   72.34-151.00 -30.00  194
  2  ω     62.00 145.00   0.50    0.20    --   72.34 151.00  14.00  166
  3  ω     19.00 110.00   0.50    0.20    --   72.34-122.00 131.00  182
  4  ω     81.00 145.00   0.50    0.20    --   72.34 122.00-147.00  128
  5  ω   -148.00 -61.00   0.50    0.20    --  -75.15-151.00 -30.00  174
  6  ω   -109.00 -18.00   0.50    0.20    --  -75.15 122.00-147.00  182
  7  ω   -148.00 -81.00   0.50    0.20    --  -75.15-122.00 131.00  134
  8  ω    -74.00  15.00   0.50    0.05    --   -1.41 -57.00 -60.00  178
  9  ω    -75.00  13.00   0.50    0.05    --   -1.41 -38.00-180.00  176
 10  ω    -75.00  13.00   0.50    0.05    --   -1.41 -38.00 -90.00  176
 11  ω    -16.00  72.00   0.50    0.05    --   -1.41  38.00 -90.00  176
 12  ω    -75.00  13.00   0.50    0.05    --   -1.41 -38.00  90.00  176
 13  ω    -74.00  15.00   0.50    0.05    --   -1.41 -57.00 -90.00  178
 14  ω    -75.00  13.00   0.50    0.05    --   -1.41 -38.00  30.00  176
 15  ω    -74.00  22.00   0.50    0.05    --   -1.41 -77.00-150.00  192
 16  ω    -48.00 -18.00   0.50    0.05    --   -1.41 122.00 113.87   60
 17  ω     49.00 145.00   0.50    0.20    --   72.34  77.00-150.00  192
 18  ω     49.00 145.00   0.50    0.20    --   72.34  77.00  90.00  192
 19  ω      0.00  66.00   0.50    0.20    --   72.34 -57.00 150.00  132
 20  ω     56.00 145.00   0.50    0.20    --   72.34  54.00 145.31  178
 21  ω     49.00 145.00   0.50    0.20    --   72.34  77.00  30.00  192
 22  ω     51.00 145.00   0.50    0.20    --   72.34  71.00  80.53  188
 23  ω     56.00 145.00   0.50    0.20    --   72.34  57.00  80.18  178
 24  ω     49.00 145.00   0.50    0.20    --   72.34  77.00 -60.00  192
 25  ω      0.00  96.00   0.50    0.20    --   72.34 -77.00 150.00  192
 26  ω     49.00 145.00   0.50    0.20    --   72.34  77.00 150.00  192
 27  ω      1.00  63.00   0.50    0.20    --   72.34 -57.00  90.00  124
 28  ω     49.00  75.00   0.50    0.20    --   72.34  77.00-120.00   52
 29  ω     49.00  89.00   0.50    0.20    --   72.34  77.00 -90.00   80
 30  ω     50.00  75.00   0.50    0.20    --   72.34  77.00  60.00   50
 31  ω      0.00  96.00   0.50    0.20    --   72.34 -77.00 -30.00  192
 32  ω     47.00  73.00   0.50    0.20    --   72.34  80.00  -4.03   52
 33  ω     49.00  75.00   0.50    0.20    --   72.34  77.00 117.09   52
 34  ω     50.00 115.00   0.50    0.20    --   72.34  73.00-135.07  130
 35  ω     55.00  88.00   0.50    0.20    --   72.34  61.00  35.95   66
 36  ω     50.00  76.00   0.50    0.20    --   72.34  73.00  87.95   52
 37  ω     49.00  75.00   0.50    0.20    --   72.34  77.00 -30.00   52
 38  ω      1.00  94.00   0.50    0.20    --   72.34 -77.00-120.00  186
 39  ω     47.00  94.00   0.50    0.20    --   72.34  80.00-112.36   94
 40  ω     49.00  75.00   0.50    0.20    --   72.34  77.00-180.00   52
 41  ω      0.00 105.00   0.50    0.20    --   72.34 -99.00 -30.00  210
 42  ω    -79.00 -51.00   0.50    0.20    --  -75.15 -77.00-120.00   56
 43  ω   -115.00 -84.00   0.50    0.20    --  -75.15 -77.00-120.00   62
 44  ω   -135.00 -54.00   0.50    0.20    --  -75.15 -70.00 -24.73  162
 45  ω   -147.00 -51.00   0.50    0.20    --  -75.15 -77.00 -30.00  192
 46  ω    -85.00 -54.00   0.50    0.20    --  -75.15 -70.00-143.01   62
 47  ω   -148.00 -99.00   0.50    0.20    --  -75.15 -70.00-143.01   98
 48  ω   -148.00 -57.00   0.50    0.20    --  -75.15 -62.00 -99.30  182
 49  ω    -77.00 -51.00   0.50    0.20    --  -75.15 -77.00  90.00   52
 50  ω    -61.00  -2.00   0.50    0.20    --  -75.15  57.00  60.00  118
 51  ω   -112.00 -50.00   0.50    0.20    --  -75.15 -80.00 173.23  124
 52  ω    -77.00 -51.00   0.50    0.20    --  -75.15 -77.00 -90.00   52
 53  ω    -80.00 -54.00   0.50    0.20    --  -75.15 -70.00   5.88   52
 54  ω   -147.00 -51.00   0.50    0.20    --  -75.15 -77.00 -53.39  192
 55  ω    -76.00 -51.00   0.50    0.20    --  -75.15 -77.00   0.00   50
 56  ω   -120.00 -89.00   0.50    0.20    --  -75.15 -77.00   0.00   62
 57  ω    -75.00 -50.00   0.50    0.20    --  -75.15 -81.00  48.62   50
 58  ω   -143.00 -94.00   0.50    0.20    --  -75.15 -81.00  48.62   98
 59  ω    -83.00 -51.00   0.50    0.20    --  -75.15 -77.00  58.89   64
 60  ω   -147.00-102.00   0.50    0.20    --  -75.15 -77.00  58.89   90
 61  ω   -102.00 -51.00   0.50    0.20    --  -75.15 -77.00 150.00  102
 62  ω    -77.00 -51.00   0.50    0.20    --  -75.15 -77.00-150.00   52
 63  ω   -148.00 -92.00   0.50    0.20    --  -75.15 -77.00-150.00  112
 64  ω    -77.00 -51.00   0.50    0.20    --  -75.15 -77.00-171.65   52
 65  ω    -36.00  -6.00   0.50    0.20    --  -75.15  38.00  60.00   60
 66  ω   -122.00 -72.00   0.50    0.20    --  -75.15 151.00  14.00  100
;
_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      -0.0397707000
_diffrn_orient_matrix_UB_12      0.0075616000
_diffrn_orient_matrix_UB_13      -0.0142508000
_diffrn_orient_matrix_UB_21      0.0055590000
_diffrn_orient_matrix_UB_22      -0.0064079000
_diffrn_orient_matrix_UB_23      -0.0978860000
_diffrn_orient_matrix_UB_31      -0.0040422000
_diffrn_orient_matrix_UB_32      -0.0834952000
_diffrn_orient_matrix_UB_33      0.0062513000
_diffrn_oxdiff_digest_frames     
;
013c418a6824137a9a1d9e89a9b1cd4ac60821694f2
;
_diffrn_oxdiff_digest_hkl        
;
014c56eb9671e66eb3b773a6f35c903b4fb969
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                11582
_reflns_number_total             14560
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.066
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.124
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         14560
_refine_ls_number_restraints     698
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.1125
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1052P)²+44.1124P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2757
_refine_ls_wR_factor_ref         0.2923
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.49(8)
 0.51(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O5-C36 = O5-C35 = O6-C29 = O6-C30 = O4-C26 = O4-C23 = C50-C49 = C50-O8 = O7-
 C41 = O7-C45 = O1-C3 = O1-C6 = O3-C10 = O3-C9 = O2-C15 = O2-C16
 1.44 with sigma of 0.02
 C29-C27 = C26-C27 = C27-C35 = C28-C27 = C7-C9 = C15-C7 = C6-C7 = C8-C7 = C46-
 O8 = C46-C47 = C47-C48 = C49-C48 = C42-C41 = C42-C43 = C43-C44 = C44-C45
 1.53 with sigma of 0.02
 C46-C47
 1.55 with sigma of 0.02
 C47-C48
 1.53 with sigma of 0.02
 C50-O8
 1.44 with sigma of 0.02
 C50-C49
 1.58 with sigma of 0.04
 C47-C46
 1.6 with sigma of 0.02
 C49-C50
 1.65 with sigma of 0.02
 C48-C49
 1.6 with sigma of 0.02
 C46-O8
 1.4 with sigma of 0.02
 O5-C35
 1.4 with sigma of 0.02
 O6-C29
 1.35 with sigma of 0.02
 C30-O6
 1.55 with sigma of 0.02
 C36-O5
 1.55 with sigma of 0.02
 C27-C28
 1.55 with sigma of 0.02
 C28-C27
 1.6 with sigma of 0.02
 C50-C46
 2.48 with sigma of 0.04
 C49-O8
 2.5 with sigma of 0.04
 C30-C29
 2.8 with sigma of 0.04
 O6-C27
 2.8 with sigma of 0.04
 O5-C27
 2.8 with sigma of 0.04
 C27-O5
 2.9 with sigma of 0.04
 C27-O4
 2.9 with sigma of 0.04
4. Rigid bond restraints
 N3, C12, C11, C10, C14, C13
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O8, C48, C47, C49, C46, C50
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Br6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C35 \\sim N6 \\sim C32 \\sim N2 \\sim C26 \\sim C41 \\sim Br1 \\sim C17 \\sim
Br3 \\sim O3 \\sim N5 \\sim C37 \\sim Zn1 \\sim C4 \\sim C10 \\sim C5 \\sim C14
\\sim C13 \\sim N4 \\sim N1 \\sim Br5 \\sim C45 \\sim C27 \\sim C30 \\sim Zn2
\\sim C16 \\sim C31 \\sim O1 \\sim C38 \\sim C1 \\sim C44 \\sim Br2 \\sim C39
\\sim C12 \\sim C11 \\sim C34 \\sim C24 \\sim C40 \\sim C19 \\sim O5 \\sim C28
\\sim Br4 \\sim C25 \\sim C21 \\sim C3 \\sim O2 \\sim C23 \\sim C7 \\sim O8
\\sim Zn3 \\sim Br6 \\sim O7 \\sim C2 \\sim C33 \\sim O6 \\sim C18 \\sim C9
\\sim N3 \\sim O4 \\sim C20 \\sim C36 \\sim C6 \\sim C29 \\sim C15 \\sim C48
\\sim C22 \\sim C42 \\sim C43 \\sim C46 \\sim C50 \\sim C8 \\sim C47 \\sim C49:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.005
N3 \\sim C12 \\sim C11 \\sim C10 \\sim C14 \\sim C13: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
O8 \\sim C48 \\sim C47 \\sim C49 \\sim C46 \\sim C50: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
Br6: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O8) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C50) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Br5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Br6) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
6.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C35(H35A,H35B), C44(H44A,H44B), C26(H26A,H26B), C9(H9A,H9B),
 C41(H41A,H41B), C29(H29A,H29B), C15(H15A,H15B), C48(H48A,H48B), C6(H6A,H6B),
 C43(H43A,H43B), C42(H42A,H42B), C47(H47A,H47B), C49(H49A,H49B), C46(H46A,H46B),
  C50(H50A,H50B)
6.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C20(H20), C19(H19), C18(H18), C38(H38), C37(H37), C40(H40),
 C39(H39), C4(H4), C5(H5), C1(H1), C2(H2), C12(H12), C11(H11), C14(H14),
 C13(H13), C25(H25), C31(H31), C34(H34), C33(H33), C32(H32), C24(H24), C21(H21),
  C22(H22)
6.c Fitted hexagon refined as free rotating group:
 C17(C16,C20,C19,N2,C18), N5(C38,C37,C36,C40,C39), C3(C4,C5,N1,C1,C2), N3(C12,
 C11,C10,C14,C13), C31(C30,C34,C33,N6,C32)
6.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C8(H8A,H8B,H8C)
;
_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
Br1 Br 1.14853(19) 0.38780(17) 0.46553(12) 0.1109(13) Uani 1 1 d . U . . .
Br2 Br 1.12385(15) 0.44419(16) 0.58677(12) 0.1007(11) Uani 1 1 d . U . . .
Br4 Br 0.14176(16) 0.0211(2) 0.62043(8) 0.0864(9) Uani 1 1 d . U . . .
Br3 Br 0.34376(18) 0.0185(3) 0.69340(9) 0.1021(11) Uani 1 1 d . U . . .
Zn2 Zn 0.2433(2) 0.11138(19) 0.65637(12) 0.0690(9) Uani 1 1 d . U . . .
Zn1 Zn 1.08677(19) 0.47099(18) 0.51861(15) 0.0900(12) Uani 1 1 d . U . . .
Zn3 Zn -0.5917(2) 0.4746(3) 0.80215(16) 0.1037(13) Uani 1 1 d . U . . .
Br5 Br -0.63561(17) 0.4436(3) 0.73648(14) 0.1197(13) Uani 1 1 d . U . . .
Br6 Br -0.6487(2) 0.3929(3) 0.86017(14) 0.1206(12) Uani 1 1 d . U . . .
O3 O 0.5770(9) 0.5797(8) 0.4795(4) 0.069(3) Uani 1 1 d D U . . .
O1 O 0.7024(7) 0.4279(9) 0.5204(4) 0.062(2) Uani 1 1 d D U . . .
C17 C 0.4475(5) 0.2425(8) 0.5896(5) 0.071(3) Uani 1 1 d . U . . .
H17 H 0.505969 0.238516 0.589278 0.086 Uiso 1 1 calc R . . . .
C16 C 0.4058(8) 0.2987(9) 0.5609(4) 0.076(3) Uani 1 1 d DG U . . .
C20 C 0.3184(8) 0.3047(10) 0.5614(4) 0.084(4) Uani 1 1 d G U . . .
H20 H 0.290493 0.342275 0.542109 0.101 Uiso 1 1 calc R . . . .
C19 C 0.2729(5) 0.2545(10) 0.5906(5) 0.090(4) Uani 1 1 d G U . . .
H19 H 0.214452 0.258500 0.590961 0.108 Uiso 1 1 calc R . . . .
N2 N 0.3147(7) 0.1983(9) 0.6194(4) 0.081(3) Uani 1 1 d G U . . .
C18 C 0.4020(7) 0.1923(8) 0.6189(4) 0.075(4) Uani 1 1 d G U . . .
H18 H 0.429927 0.154738 0.638132 0.090 Uiso 1 1 calc R . . . .
O7 O 0.7856(8) 0.3196(8) 0.3942(5) 0.071(3) Uani 1 1 d D U . . .
N5 N -0.4693(5) 0.4524(12) 0.8020(5) 0.089(3) Uani 1 1 d . U . . .
C38 C -0.4270(8) 0.4152(12) 0.8353(4) 0.087(4) Uani 1 1 d G U . . .
H38 H -0.457105 0.395286 0.857898 0.104 Uiso 1 1 calc R . . . .
C37 C -0.3398(8) 0.4076(13) 0.8349(4) 0.084(4) Uani 1 1 d G U . . .
H37 H -0.311489 0.382716 0.857178 0.101 Uiso 1 1 calc R . . . .
C36 C -0.2948(5) 0.4373(13) 0.8012(4) 0.080(3) Uani 1 1 d DG U . . .
C40 C -0.3371(7) 0.4745(12) 0.7679(4) 0.073(3) Uani 1 1 d G U . . .
H40 H -0.306963 0.494412 0.745302 0.088 Uiso 1 1 calc R . . . .
C39 C -0.4243(7) 0.4821(12) 0.7683(4) 0.083(4) Uani 1 1 d G U . . .
H39 H -0.452580 0.506983 0.746022 0.099 Uiso 1 1 calc R . . . .
C3 C 0.7867(5) 0.4306(10) 0.5165(4) 0.065(3) Uani 1 1 d D U . . .
C4 C 0.8268(7) 0.4703(10) 0.5499(3) 0.069(3) Uani 1 1 d G U . . .
H4 H 0.795391 0.489930 0.572121 0.083 Uiso 1 1 calc R . . . .
C5 C 0.9138(7) 0.4807(10) 0.5502(3) 0.067(3) Uani 1 1 d G U . . .
H5 H 0.940659 0.507260 0.572586 0.081 Uiso 1 1 calc R . . . .
N1 N 0.9608(5) 0.4514(9) 0.5170(4) 0.071(3) Uani 1 1 d G U . . .
C1 C 0.9207(7) 0.4117(10) 0.4836(3) 0.071(3) Uani 1 1 d G U . . .
H1 H 0.952137 0.392042 0.461412 0.085 Uiso 1 1 calc R . . . .
C2 C 0.8337(7) 0.4013(10) 0.4833(3) 0.070(3) Uani 1 1 d G U . . .
H2 H 0.806868 0.374711 0.460947 0.084 Uiso 1 1 calc R . . . .
O2 O 0.4472(8) 0.3569(8) 0.5325(5) 0.075(3) Uani 1 1 d D U . . .
N3 N 0.5974(9) 0.8800(5) 0.5027(4) 0.070(3) Uani 1 1 d . U . . .
C12 C 0.5780(9) 0.8169(7) 0.5344(3) 0.069(3) Uani 1 1 d G U . . .
H12 H 0.569638 0.842502 0.559989 0.083 Uiso 1 1 calc R . . . .
C11 C 0.5711(10) 0.7155(7) 0.5277(3) 0.071(3) Uani 1 1 d G U . . .
H11 H 0.558096 0.673286 0.548942 0.085 Uiso 1 1 calc R . . . .
C10 C 0.5836(10) 0.6772(5) 0.4894(4) 0.068(3) Uani 1 1 d DG U . . .
C14 C 0.6030(10) 0.7403(8) 0.4578(3) 0.070(3) Uani 1 1 d G U . . .
H14 H 0.611303 0.714665 0.432133 0.084 Uiso 1 1 calc R . . . .
C13 C 0.6099(9) 0.8417(7) 0.4644(3) 0.069(3) Uani 1 1 d G U . . .
H13 H 0.622846 0.883882 0.443180 0.083 Uiso 1 1 calc R . . . .
O4 O 0.0473(9) 0.3422(12) 0.7827(5) 0.081(3) Uani 1 1 d D U . . .
N4 N 0.1734(10) 0.2014(13) 0.6930(6) 0.073(3) Uani 1 1 d . U . . .
O5 O -0.2086(7) 0.4227(12) 0.7997(5) 0.079(3) Uani 1 1 d D U . . .
C25 C 0.2140(13) 0.2534(16) 0.7232(7) 0.076(4) Uani 1 1 d . U . . .
H25 H 0.272384 0.251912 0.725038 0.091 Uiso 1 1 calc R . . . .
C45 C 0.8327(13) 0.2365(11) 0.4061(7) 0.077(4) Uani 1 1 d D U . . .
H45A H 0.813255 0.215587 0.432419 0.093 Uiso 1 1 calc R . . . .
H45B H 0.891165 0.256059 0.408805 0.093 Uiso 1 1 calc R . . . .
C35 C -0.1570(11) 0.3894(17) 0.8329(6) 0.080(4) Uani 1 1 d D U . . .
H35A H -0.168288 0.320017 0.838230 0.096 Uiso 1 1 calc R . . . .
H35B H -0.170996 0.426959 0.856820 0.096 Uiso 1 1 calc R . . . .
C27 C -0.0646(11) 0.4030(14) 0.8231(6) 0.082(3) Uani 1 1 d D U . . .
C44 C 0.8281(13) 0.1507(12) 0.3785(6) 0.075(4) Uani 1 1 d D U . . .
H44A H 0.770321 0.129499 0.374635 0.091 Uiso 1 1 calc R . . . .
H44B H 0.860891 0.095423 0.388564 0.091 Uiso 1 1 calc R . . . .
C28 C -0.0086(14) 0.3795(17) 0.8593(6) 0.083(4) Uani 1 1 d D U . . .
H28A H -0.032024 0.409355 0.882964 0.125 Uiso 1 1 calc GR . . . .
H28B H 0.046888 0.405309 0.854743 0.125 Uiso 1 1 calc GR . . . .
H28C H -0.005540 0.308971 0.862907 0.125 Uiso 1 1 calc GR . . . .
C31 C -0.1023(9) 0.7522(11) 0.8557(4) 0.087(4) Uani 1 1 d . U . . .
H31 H -0.109695 0.730700 0.881992 0.104 Uiso 1 1 calc R . . . .
C30 C -0.0828(10) 0.6845(8) 0.8257(5) 0.083(4) Uani 1 1 d DG U . . .
C34 C -0.0717(10) 0.7166(9) 0.7863(4) 0.091(4) Uani 1 1 d G U . . .
H34 H -0.058627 0.671298 0.766248 0.109 Uiso 1 1 calc R . . . .
C33 C -0.0801(9) 0.8166(11) 0.7771(4) 0.094(4) Uani 1 1 d G U . . .
H33 H -0.072621 0.838128 0.750773 0.112 Uiso 1 1 calc R . . . .
N6 N -0.0995(8) 0.8844(7) 0.8071(5) 0.091(4) Uani 1 1 d G U . . .
C32 C -0.1106(9) 0.8522(10) 0.8464(4) 0.089(4) Uani 1 1 d G U . . .
H32 H -0.123689 0.897534 0.866517 0.107 Uiso 1 1 calc R . . . .
C24 C 0.1683(14) 0.3064(16) 0.7501(8) 0.082(4) Uani 1 1 d . U . . .
H24 H 0.194177 0.347959 0.768634 0.098 Uiso 1 1 calc R . . . .
O6 O -0.0784(10) 0.5819(10) 0.8372(5) 0.081(3) Uani 1 1 d D U . . .
C21 C 0.0948(12) 0.1945(17) 0.6949(6) 0.071(4) Uani 1 1 d . U . . .
H21 H 0.069668 0.153484 0.675870 0.085 Uiso 1 1 calc R . . . .
C26 C -0.0430(11) 0.3305(18) 0.7898(7) 0.079(4) Uani 1 1 d D U . . .
H26A H -0.055714 0.263115 0.797941 0.094 Uiso 1 1 calc R . . . .
H26B H -0.074614 0.345619 0.765629 0.094 Uiso 1 1 calc R . . . .
C9 C 0.5437(13) 0.5136(10) 0.5109(6) 0.064(3) Uani 1 1 d D U . . .
H9A H 0.483695 0.522755 0.514862 0.077 Uiso 1 1 calc R . . . .
H9B H 0.572759 0.522516 0.536300 0.077 Uiso 1 1 calc R . . . .
C23 C 0.0829(13) 0.2962(17) 0.7488(7) 0.080(4) Uani 1 1 d D U . . .
C41 C 0.8363(14) 0.3636(15) 0.3633(7) 0.083(4) Uani 1 1 d D U . . .
H41A H 0.893460 0.373251 0.372733 0.100 Uiso 1 1 calc R . . . .
H41B H 0.813417 0.427475 0.355511 0.100 Uiso 1 1 calc R . . . .
C7 C 0.5631(12) 0.4161(11) 0.4924(5) 0.069(3) Uani 1 1 d D U . . .
O8 O 0.2982(13) 0.6781(14) 0.4206(6) 0.108(3) Uani 1 1 d D U . . .
C29 C -0.0554(13) 0.5090(14) 0.8073(6) 0.080(4) Uani 1 1 d D U . . .
H29A H 0.002497 0.519892 0.799096 0.096 Uiso 1 1 calc R . . . .
H29B H -0.090843 0.517209 0.783787 0.096 Uiso 1 1 calc R . . . .
C15 C 0.5357(10) 0.3403(12) 0.5253(7) 0.067(3) Uani 1 1 d D U . . .
H15A H 0.545157 0.273004 0.516043 0.080 Uiso 1 1 calc R . . . .
H15B H 0.567686 0.350613 0.549731 0.080 Uiso 1 1 calc R . . . .
C48 C 0.3655(19) 0.781(2) 0.4898(8) 0.108(3) Uani 1 1 d D U . . .
H48A H 0.425070 0.770631 0.484764 0.130 Uiso 1 1 calc R . . . .
H48B H 0.359816 0.820001 0.513969 0.130 Uiso 1 1 calc R . . . .
C6 C 0.6557(11) 0.4036(13) 0.4832(6) 0.068(3) Uani 1 1 d D U . . .
H6A H 0.667286 0.335930 0.475008 0.082 Uiso 1 1 calc R . . . .
H6B H 0.672293 0.447707 0.461588 0.082 Uiso 1 1 calc R . . . .
C43 C 0.8654(15) 0.1914(14) 0.3396(7) 0.084(4) Uani 1 1 d D U . . .
H43A H 0.926064 0.194146 0.342566 0.101 Uiso 1 1 calc R . . . .
H43B H 0.853064 0.144997 0.318170 0.101 Uiso 1 1 calc R . . . .
C42 C 0.8352(15) 0.2914(13) 0.3271(7) 0.084(4) Uani 1 1 d D U . . .
H42A H 0.778339 0.286266 0.316669 0.101 Uiso 1 1 calc R . . . .
H42B H 0.871006 0.316925 0.305930 0.101 Uiso 1 1 calc R . . . .
C8 C 0.5147(14) 0.4000(13) 0.4527(6) 0.071(3) Uani 1 1 d D U . . .
H8A H 0.525108 0.454806 0.434935 0.107 Uiso 1 1 calc GR . . . .
H8B H 0.455520 0.395592 0.458139 0.107 Uiso 1 1 calc GR . . . .
H8C H 0.533497 0.339785 0.440228 0.107 Uiso 1 1 calc GR . . . .
C47 C 0.323(2) 0.6806(19) 0.4959(8) 0.108(3) Uani 1 1 d D U . . .
H47A H 0.264100 0.688966 0.502618 0.130 Uiso 1 1 calc R . . . .
H47B H 0.350436 0.643630 0.517213 0.130 Uiso 1 1 calc R . . . .
C49 C 0.326(2) 0.836(2) 0.4543(7) 0.108(3) Uani 1 1 d D U . . .
H49A H 0.356612 0.898193 0.450533 0.130 Uiso 1 1 calc R . . . .
H49B H 0.268555 0.852689 0.460898 0.130 Uiso 1 1 calc R . . . .
C46 C 0.333(2) 0.628(2) 0.4554(7) 0.108(3) Uani 1 1 d D U . . .
H46A H 0.392694 0.617252 0.450728 0.130 Uiso 1 1 calc R . . . .
H46B H 0.306899 0.563106 0.457494 0.130 Uiso 1 1 calc R . . . .
C22 C 0.0391(13) 0.2417(17) 0.7225(6) 0.073(4) Uani 1 1 d . U . . .
H22 H -0.019223 0.235456 0.722269 0.088 Uiso 1 1 calc R . . . .
C50 C 0.328(2) 0.7780(17) 0.4148(7) 0.108(3) Uani 1 1 d D U . . .
H50A H 0.292455 0.811100 0.395204 0.130 Uiso 1 1 calc R . . . .
H50B H 0.384755 0.776366 0.404370 0.130 Uiso 1 1 calc R . . . .


_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
Br1 Zn1 2.312(5) . ?
Br2 Zn1 2.372(6) . ?
Br4 Zn2 2.349(4) . ?
Br3 Zn2 2.374(4) . ?
Zn2 N2 2.044(9) . ?
Zn2 N4 2.048(18) . ?
Zn1 N1 2.020(8) . ?
Zn1 N3 2.087(8) 3_565 ?
Zn3 Br5 2.332(7) . ?
Zn3 Br6 2.401(6) . ?
Zn3 N5 1.969(9) . ?
Zn3 N6 1.91(7) 3_465 ?
O3 C10 1.360(13) . ?
O3 C9 1.472(18) . ?
O1 C3 1.347(13) . ?
O1 C6 1.481(19) . ?
C17 H17 0.9300 . ?
C17 C16 1.3900 . ?
C17 C18 1.3900 . ?
C16 C20 1.3900 . ?
C16 O2 1.394(15) . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 N2 1.3900 . ?
N2 C18 1.3900 . ?
C18 H18 0.9300 . ?
O7 C45 1.406(18) . ?
O7 C41 1.43(2) . ?
N5 C38 1.3900 . ?
N5 C39 1.3900 . ?
C38 H38 0.9300 . ?
C38 C37 1.3900 . ?
C37 H37 0.9300 . ?
C37 C36 1.3900 . ?
C36 C40 1.3900 . ?
C36 O5 1.384(13) . ?
C40 H40 0.9300 . ?
C40 C39 1.3900 . ?
C39 H39 0.9300 . ?
C3 C4 1.3900 . ?
C3 C2 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 N1 1.3900 . ?
N1 C1 1.3900 . ?
C1 H1 0.9300 . ?
C1 C2 1.3900 . ?
C2 H2 0.9300 . ?
O2 C15 1.444(18) . ?
N3 C12 1.3900 . ?
N3 C13 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 C14 1.3900 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
O4 C26 1.462(19) . ?
O4 C23 1.407(19) . ?
N4 C25 1.39(3) . ?
N4 C21 1.25(3) . ?
O5 C35 1.446(17) . ?
C25 H25 0.9300 . ?
C25 C24 1.36(3) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C44 1.479(19) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C27 1.52(2) . ?
C27 C28 1.531(15) . ?
C27 C26 1.52(2) . ?
C27 C29 1.53(2) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 C43 1.53(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C31 H31 0.9300 . ?
C31 C30 1.3900 . ?
C31 C32 1.3900 . ?
C30 C34 1.3900 . ?
C30 O6 1.437(14) . ?
C34 H34 0.9300 . ?
C34 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 N6 1.3900 . ?
N6 C32 1.3900 . ?
C32 H32 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.37(3) . ?
O6 C29 1.447(16) . ?
C21 H21 0.9300 . ?
C21 C22 1.43(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C7 1.486(18) . ?
C23 C22 1.34(3) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.55(2) . ?
C7 C15 1.56(2) . ?
C7 C6 1.51(2) . ?
C7 C8 1.55(2) . ?
O8 C46 1.455(18) . ?
O8 C50 1.440(18) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C47 1.522(19) . ?
C48 C49 1.531(18) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C42 1.49(2) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C46 1.533(16) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C50 1.534(17) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C22 H22 0.9300 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?

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
Br4 Zn2 Br3 116.89(15) . . ?
N2 Zn2 Br4 111.8(5) . . ?
N2 Zn2 Br3 104.1(4) . . ?
N2 Zn2 N4 108.6(6) . . ?
N4 Zn2 Br4 103.8(5) . . ?
N4 Zn2 Br3 111.6(6) . . ?
Br1 Zn1 Br2 123.48(17) . . ?
N1 Zn1 Br1 109.7(4) . . ?
N1 Zn1 Br2 104.5(4) . . ?
N1 Zn1 N3 101.5(6) . 3_565 ?
N3 Zn1 Br1 103.8(4) 3_565 . ?
N3 Zn1 Br2 111.7(4) 3_565 . ?
Br5 Zn3 Br6 124.0(2) . . ?
N5 Zn3 Br5 105.4(5) . . ?
N5 Zn3 Br6 107.7(5) . . ?
N6 Zn3 Br5 104(2) 3_465 . ?
N6 Zn3 Br6 111(2) 3_465 . ?
N6 Zn3 N5 102.4(10) 3_465 . ?
C10 O3 C9 116.2(12) . . ?
C3 O1 C6 115.1(12) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C16 O2 123.3(10) . . ?
C20 C16 C17 120.0 . . ?
C20 C16 O2 116.5(10) . . ?
C16 C20 H20 120.0 . . ?
C19 C20 C16 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
N2 C19 C20 120.0 . . ?
N2 C19 H19 120.0 . . ?
C19 N2 Zn2 117.6(7) . . ?
C19 N2 C18 120.0 . . ?
C18 N2 Zn2 121.8(6) . . ?
C17 C18 H18 120.0 . . ?
N2 C18 C17 120.0 . . ?
N2 C18 H18 120.0 . . ?
C45 O7 C41 103.6(17) . . ?
C38 N5 Zn3 122.1(8) . . ?
C38 N5 C39 120.0 . . ?
C39 N5 Zn3 117.8(8) . . ?
N5 C38 H38 120.0 . . ?
C37 C38 N5 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C40 C36 C37 120.0 . . ?
O5 C36 C37 119.7(12) . . ?
O5 C36 C40 120.1(12) . . ?
C36 C40 H40 120.0 . . ?
C39 C40 C36 120.0 . . ?
C39 C40 H40 120.0 . . ?
N5 C39 H39 120.0 . . ?
C40 C39 N5 120.0 . . ?
C40 C39 H39 120.0 . . ?
O1 C3 C4 112.9(10) . . ?
O1 C3 C2 127.0(10) . . ?
C4 C3 C2 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 N1 120.0 . . ?
N1 C5 H5 120.0 . . ?
C5 N1 Zn1 118.3(7) . . ?
C1 N1 Zn1 121.7(7) . . ?
C1 N1 C5 120.0 . . ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C16 O2 C15 119.0(13) . . ?
C12 N3 Zn1 112.3(6) . 3_465 ?
C12 N3 C13 120.0 . . ?
C13 N3 Zn1 127.1(6) . 3_465 ?
N3 C12 H12 120.0 . . ?
N3 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
O3 C10 C11 124.8(10) . . ?
O3 C10 C14 115.2(10) . . ?
C14 C10 C11 120.0 . . ?
C10 C14 H14 120.0 . . ?
C10 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
N3 C13 H13 120.0 . . ?
C14 C13 N3 120.0 . . ?
C14 C13 H13 120.0 . . ?
C23 O4 C26 118.4(15) . . ?
C25 N4 Zn2 118.7(13) . . ?
C21 N4 Zn2 121.7(15) . . ?
C21 N4 C25 117.7(18) . . ?
C36 O5 C35 125.3(15) . . ?
N4 C25 H25 120.1 . . ?
C24 C25 N4 119.8(19) . . ?
C24 C25 H25 120.1 . . ?
O7 C45 H45A 108.5 . . ?
O7 C45 H45B 108.5 . . ?
O7 C45 C44 114.9(17) . . ?
H45A C45 H45B 107.5 . . ?
C44 C45 H45A 108.5 . . ?
C44 C45 H45B 108.5 . . ?
O5 C35 H35A 109.6 . . ?
O5 C35 H35B 109.6 . . ?
O5 C35 C27 110.3(16) . . ?
H35A C35 H35B 108.1 . . ?
C27 C35 H35A 109.6 . . ?
C27 C35 H35B 109.6 . . ?
C35 C27 C28 111.6(17) . . ?
C35 C27 C26 107.3(15) . . ?
C35 C27 C29 106.2(15) . . ?
C26 C27 C28 108.0(16) . . ?
C26 C27 C29 109.2(17) . . ?
C29 C27 C28 114.2(17) . . ?
C45 C44 H44A 111.1 . . ?
C45 C44 H44B 111.1 . . ?
C45 C44 C43 103.1(17) . . ?
H44A C44 H44B 109.1 . . ?
C43 C44 H44A 111.1 . . ?
C43 C44 H44B 111.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C30 O6 116.9(11) . . ?
C34 C30 C31 120.0 . . ?
C34 C30 O6 123.1(11) . . ?
C30 C34 H34 120.0 . . ?
C30 C34 C33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 N6 120.0 . . ?
N6 C33 H33 120.0 . . ?
C33 N6 Zn3 125.3(9) . 3_565 ?
C32 N6 Zn3 113.6(9) . 3_565 ?
C32 N6 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
N6 C32 C31 120.0 . . ?
N6 C32 H32 120.0 . . ?
C25 C24 H24 121.4 . . ?
C25 C24 C23 117(2) . . ?
C23 C24 H24 121.4 . . ?
C30 O6 C29 118.9(15) . . ?
N4 C21 H21 116.0 . . ?
N4 C21 C22 128(2) . . ?
C22 C21 H21 116.0 . . ?
O4 C26 C27 105.6(14) . . ?
O4 C26 H26A 110.6 . . ?
O4 C26 H26B 110.6 . . ?
C27 C26 H26A 110.6 . . ?
C27 C26 H26B 110.6 . . ?
H26A C26 H26B 108.7 . . ?
O3 C9 H9A 111.8 . . ?
O3 C9 H9B 111.8 . . ?
O3 C9 C7 99.7(13) . . ?
H9A C9 H9B 109.6 . . ?
C7 C9 H9A 111.8 . . ?
C7 C9 H9B 111.8 . . ?
C24 C23 O4 109.3(19) . . ?
C22 C23 O4 123.9(19) . . ?
C22 C23 C24 126.4(19) . . ?
O7 C41 H41A 110.4 . . ?
O7 C41 H41B 110.4 . . ?
O7 C41 C42 106.9(16) . . ?
H41A C41 H41B 108.6 . . ?
C42 C41 H41A 110.4 . . ?
C42 C41 H41B 110.4 . . ?
C9 C7 C15 103.4(14) . . ?
C9 C7 C6 112.6(15) . . ?
C9 C7 C8 112.1(16) . . ?
C6 C7 C15 109.9(15) . . ?
C6 C7 C8 107.1(15) . . ?
C8 C7 C15 111.7(15) . . ?
C50 O8 C46 115(2) . . ?
C27 C29 H29A 109.2 . . ?
C27 C29 H29B 109.2 . . ?
O6 C29 C27 112.0(16) . . ?
O6 C29 H29A 109.2 . . ?
O6 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
O2 C15 C7 106.6(14) . . ?
O2 C15 H15A 110.4 . . ?
O2 C15 H15B 110.4 . . ?
C7 C15 H15A 110.4 . . ?
C7 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
H48A C48 H48B 108.0 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
C47 C48 C49 111(2) . . ?
C49 C48 H48A 109.4 . . ?
C49 C48 H48B 109.4 . . ?
O1 C6 C7 107.0(14) . . ?
O1 C6 H6A 110.3 . . ?
O1 C6 H6B 110.3 . . ?
C7 C6 H6A 110.3 . . ?
C7 C6 H6B 110.3 . . ?
H6A C6 H6B 108.6 . . ?
C44 C43 H43A 108.3 . . ?
C44 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C42 C43 C44 115.9(18) . . ?
C42 C43 H43A 108.3 . . ?
C42 C43 H43B 108.3 . . ?
C41 C42 H42A 109.6 . . ?
C41 C42 H42B 109.6 . . ?
C43 C42 C41 110.4(19) . . ?
C43 C42 H42A 109.6 . . ?
C43 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C48 C47 H47A 110.9 . . ?
C48 C47 H47B 110.9 . . ?
C48 C47 C46 104(2) . . ?
H47A C47 H47B 108.9 . . ?
C46 C47 H47A 110.9 . . ?
C46 C47 H47B 110.9 . . ?
C48 C49 H49A 108.8 . . ?
C48 C49 H49B 108.8 . . ?
C48 C49 C50 114(2) . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
O8 C46 C47 116(2) . . ?
O8 C46 H46A 108.2 . . ?
O8 C46 H46B 108.2 . . ?
C47 C46 H46A 108.2 . . ?
C47 C46 H46B 108.2 . . ?
H46A C46 H46B 107.3 . . ?
C21 C22 H22 124.9 . . ?
C23 C22 C21 110.1(19) . . ?
C23 C22 H22 124.9 . . ?
O8 C50 C49 111(2) . . ?
O8 C50 H50A 109.4 . . ?
O8 C50 H50B 109.4 . . ?
C49 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?

_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 -0.818 0.250 0.162 782.4 238.0 ?
2 -0.072 -0.250 0.662 782.4 237.9 ?

_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 2.395
_oxdiff_exptl_absorpt_empirical_full_min 0.414
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49(8)
2 0.51(8)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_190927-4
_database_code_depnum_ccdc_archive 'CCDC 1919902'
loop_
_audit_author_name
_audit_author_address
'JY T'
;FJIRSM
China
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2020-07-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H42 Br6 N6 O6 Zn3, 4(C4 H8 O2)'
_chemical_formula_sum            'C56 H74 Br6 N6 O14 Zn3'
_chemical_formula_weight         1730.78
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Zn Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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'
Br Br -0.9520 1.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8160 0.5450 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.659(3)
_cell_length_b                   13.6267(18)
_cell_length_c                   32.010(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6830.2(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    55460
_cell_measurement_temperature    99.9(6)
_cell_measurement_theta_max      60.0290
_cell_measurement_theta_min      2.3800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.929
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            230666
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        52.928
_diffrn_reflns_theta_max         52.928
_diffrn_reflns_theta_min         2.400
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00  26.00   0.50    0.10    --   -1.41 -19.00 -84.00  216
  2  ω     44.00 156.00   0.50    0.40    --   75.22  19.00  82.00  224
  3  ω   -159.00 -47.00   0.50    0.40    --  -78.03 -19.00 -84.00  224
  4  ω    -26.00   3.00   0.50    0.40    --  -78.03  19.00  82.00   58
  5  ω    -26.00  79.00   0.50    0.10    --   -1.41  19.00  82.00  210
  6  ω    -75.00  22.00   0.50    0.10    --   -1.41 -57.00-150.00  194
  7  ω     -8.00  38.00   0.50    0.10    --   -1.41 -99.00 150.00   92
  8  ω     -8.00  38.00   0.50    0.10    --   -1.41 -99.00  30.00   92
  9  ω     -8.00  38.00   0.50    0.10    --   -1.41 -99.00 -60.00   92
 10  ω    -78.00  22.00   0.50    0.10    --   -1.41 -38.00 -30.00  200
 11  ω     -8.00  38.00   0.50    0.10    --   -1.41 -99.00  90.00   92
 12  ω    -78.00  22.00   0.50    0.10    --   -1.41 -38.00 120.00  200
 13  ω    -75.00  28.00   0.50    0.10    --   -1.41 -77.00-120.00  206
 14  ω     -8.00  38.00   0.50    0.10    --   -1.41 -99.00-150.00   92
 15  ω     52.00 149.00   0.50    0.40    --   75.22  57.00   0.00  194
 16  ω     46.00 149.00   0.50    0.40    --   75.22  77.00-150.00  206
 17  ω      1.00 104.00   0.50    0.40    --   75.22 -77.00-180.00  206
 18  ω     45.00 149.00   0.50    0.40    --   75.22  80.00 157.16  208
 19  ω     46.00 149.00   0.50    0.40    --   75.22  77.00  90.00  206
 20  ω     20.00 112.00   0.50    0.40    --   75.22-125.00 -60.00  184
 21  ω     20.00 112.00   0.50    0.40    --   75.22-125.00-120.00  184
 22  ω     20.00 112.00   0.50    0.40    --   75.22-125.00 150.00  184
 23  ω     46.00 149.00   0.50    0.40    --   75.22  77.00-180.00  206
 24  ω     46.00 149.00   0.50    0.40    --   75.22  77.00 150.00  206
 25  ω     46.00 149.00   0.50    0.40    --   75.22  77.00   0.00  206
 26  ω     46.00 149.00   0.50    0.40    --   75.22  77.00  60.00  206
 27  ω     46.00 149.00   0.50    0.40    --   75.22  77.00-120.00  206
 28  ω     46.00 149.00   0.50    0.40    --   75.22  77.00 120.00  206
 29  ω     47.00  73.00   0.50    0.40    --   75.22  75.00 -14.35   52
 30  ω    115.00 148.00   0.50    0.40    --   75.22  77.00  30.00   66
 31  ω     46.00  72.00   0.50    0.40    --   75.22  77.00  30.00   52
 32  ω     46.00 140.00   0.50    0.40    --   75.22  77.00 -60.00  188
 33  ω    109.00 149.00   0.50    0.40    --   75.22 125.00  90.00   80
 34  ω     -4.00  26.00   0.50    0.40    --   75.22 -19.00 -84.00   60
 35  ω      1.00 101.00   0.50    0.40    --   75.22 -99.00 -30.00  200
 36  ω     46.00 139.00   0.50    0.40    --   75.22  77.00 -90.00  186
 37  ω    -42.00  -1.00   0.50    0.40    --  -78.03  38.00  90.00   82
 38  ω    -80.00 -49.00   0.50    0.40    --  -78.03 -77.00  30.00   62
 39  ω    -78.00 -50.00   0.50    0.40    --  -78.03 -74.00 135.26   56
 40  ω   -152.00 -88.00   0.50    0.40    --  -78.03 -74.00 135.26  128
 41  ω   -152.00 -52.00   0.50    0.40    --  -78.03 -72.00-168.33  200
 42  ω    -96.00 -21.00   0.50    0.40    --  -78.03 125.00  90.00  150
 43  ω    -75.00 -49.00   0.50    0.40    --  -78.03 -77.00   0.00   52
 44  ω   -150.00 -50.00   0.50    0.40    --  -78.03 -76.00 112.67  200
 45  ω    -75.00 -49.00   0.50    0.40    --  -78.03 -77.00 -30.00   52
 46  ω    -83.00 -49.00   0.50    0.40    --  -78.03 -77.00-150.00   68
 47  ω   -124.00 -49.00   0.50    0.40    --  -78.03 -77.00-180.00  150
 48  ω   -151.00 -49.00   0.50    0.40    --  -78.03 -77.00  60.00  204
 49  ω    -75.00 -50.00   0.50    0.40    --  -78.03 -75.00-115.26   50
 50  ω   -143.00 -83.00   0.50    0.40    --  -78.03 -75.00-115.26  120
 51  ω    -42.00  -1.00   0.50    0.40    --  -78.03  38.00  30.00   82
 52  ω   -152.00-114.00   0.50    0.40    --  -78.03-125.00  90.00   76
 53  ω   -100.00 -47.00   0.50    0.40    --  -78.03 -81.00 166.88  106
 54  ω   -114.00 -48.00   0.50    0.40    --  -78.03 -79.00  -8.58  132
 55  ω    -74.00 -47.00   0.50    0.40    --  -78.03 -81.00 -74.01   54
 56  ω   -149.00 -48.00   0.50    0.40    --  -78.03 -80.00-121.10  202
 57  ω    -75.00 -49.00   0.50    0.40    --  -78.03 -78.00 -40.56   52
 58  ω   -104.00 -39.00   0.50    0.40    --  -78.03  77.00  60.00  130
 59  ω    -79.00 -50.00   0.50    0.40    --  -78.03 -75.00  80.76   58
 60  ω   -150.00 -96.00   0.50    0.40    --  -78.03 -75.00  80.76  108
 61  ω   -151.00 -79.00   0.50    0.40    --  -78.03 -78.00  15.52  144
 62  ω    -75.00 -49.00   0.50    0.40    --  -78.03 -78.00  15.52   52
 63  ω    -88.00 -49.00   0.50    0.40    --  -78.03 -77.00 -60.00   78
 64  ω   -151.00 -96.00   0.50    0.40    --  -78.03 -77.00 -60.00  110
 65  ω    -98.00 -15.00   0.50    0.40    --  -78.03  77.00 120.00  166
;
_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      -0.0830592000
_diffrn_orient_matrix_UB_12      -0.0403093000
_diffrn_orient_matrix_UB_13      -0.0107951000
_diffrn_orient_matrix_UB_21      0.0477863000
_diffrn_orient_matrix_UB_22      -0.0747146000
_diffrn_orient_matrix_UB_23      0.0001472000
_diffrn_orient_matrix_UB_31      -0.0219594000
_diffrn_orient_matrix_UB_32      -0.0104595000
_diffrn_orient_matrix_UB_33      0.0404002000
_diffrn_oxdiff_digest_frames     
;
0112fe5bd17e856d53ce614232041c4f45090088a6f
;
_diffrn_oxdiff_digest_hkl        
;
01ec7d7124a29ae5edda82bfc4c06e6e538e9d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.962
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                11060
_reflns_number_total             11948
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.303
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.234
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.51(14)
_refine_ls_extinction_coef       0.000045(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         11948
_refine_ls_number_restraints     904
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.1275
_refine_ls_restrained_S_all      1.136
_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)+(0.0112P)²+264.7582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2571
_refine_ls_wR_factor_ref         0.2600
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.49(14)
 0.51(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C42-O12 = C42-C41 = C44-O11 = C44-C43 = O13-C47 = O13-C46 = O14-C45 = O14-C48
 = O6-C29 = O6-C30 = O5-C35 = O5-C36 = O4-C26 = O4-C23 = O2-C15 = O2-C16 = O3-
 C10 = O3-C9 = O1-C3 = O1-C6 = C50-C49 = C50-O7 = C52-O8 = C52-C51 = C54-O10 =
 C54-C53 = C56-O9 = C56-C55
 1.44 with sigma of 0.08
 C49-O8 = O7-C51 = O9-C53 = C55-O10 = C46-C45 = C47-C48 = C41-O11 = O12-C43 =
 C35-C27 = C29-C27 = C26-C27 = C28-C27 = C7-C9 = C7-C6 = C7-C8 = C7-C15
 1.53 with sigma of 0.08
 C44-C43 = C44-O11 = C42-O12 = C42-C41
 1.44 with sigma of 0.08
 C41-O11 = O12-C43
 1.53 with sigma of 0.08
 C42-C41 = C43-C44
 1.53 with sigma of 0.08
 O14-C45 = O14-C48 = O13-C46 = O13-C47 = C42-C41 = C42-O12 = C44-C43 = C44-O11
 1.44 with sigma of 0.08
 C41-O11 = C43-O12 = C46-C45 = C47-C48
 1.53 with sigma of 0.08
 C44-C43 = C42-C41
 1.44 with sigma of 0.08
 O14-C48
 1.46 with sigma of 0.08
 C42-O12
 1.45 with sigma of 0.08
 O12-C43 = O12-C42 = O11-C41 = O11-C44
 1.44 with sigma of 0.08
 C41-C42 = C43-C44
 1.53 with sigma of 0.08
 C46-C45 = C46-O13 = C48-C47 = C48-O14
 1.44 with sigma of 0.08
 O13-C47 = O14-C45
 1.55 with sigma of 0.08
 C46-C45 = C48-C47
 1.42 with sigma of 0.08
 O13-C47
 1.55 with sigma of 0.08
 O3-C10
 1.48 with sigma of 0.08
 O5-C35 = O5-C36
 1.48 with sigma of 0.08
 O2-C16
 1.48 with sigma of 0.08
 O6-C29
 1.4 with sigma of 0.08
 O13-C46 = O14-C45 = O14-C48 = O13-C47
 1.4 with sigma of 0.08
 C47-C48 = C45-C46
 1.6 with sigma of 0.08
 C48-O14 = O14-C45
 1.4 with sigma of 0.08
 C46-C45
 1.6 with sigma of 0.08
 C47-C48
 1.6 with sigma of 0.08
 C48-O14
 1.35 with sigma of 0.08
 O14-C45
 1.35 with sigma of 0.08
 C47-O13
 1.35 with sigma of 0.08
 O6-C30
 1.6 with sigma of 0.08
 O9-C53
 1.45 with sigma of 0.08
 C55-C56
 1.5 with sigma of 0.08
 C53-O9
 1.5 with sigma of 0.08
 O10-C55
 1.5 with sigma of 0.08
 C56-O9
 1.35 with sigma of 0.08
 C16-O2
 1.55 with sigma of 0.08
 O2-C15
 1.35 with sigma of 0.08
 C35-C27
 1.75 with sigma of 0.08
 C36-O5
 1.55 with sigma of 0.08
 C35-O5
 1.3 with sigma of 0.08
 C8-C7
 1.8 with sigma of 0.8
 C6-O1
 1.6 with sigma of 0.8
 C26-C27
 2 with sigma of 0.8
 C27-C29
 1.1 with sigma of 0.8
 C29-O6
 1.1 with sigma of 0.8
 C15-O2
 1.1 with sigma of 0.8
 C9-C7
 1.1 with sigma of 0.8
 C7-C15
 1.2 with sigma of 0.8
 C45-O14
 1.2 with sigma of 0.1
 C27-C35
 2.5 with sigma of 0.1
 C6-C7
 1 with sigma of 0.1
 O1-C6
 2 with sigma of 0.1
 C3-O1
 2 with sigma of 0.1
 O7-C51 = O7-C50 = O8-C52 = O8-C49
 1.4 with sigma of 0.04
 O7-C51 = O8-C49
 1.4 with sigma of 0.04
 O7-C51 = O8-C52
 1.4 with sigma of 0.04
 C50-C49
 1.8 with sigma of 0.04
 O7-C50
 1.5 with sigma of 0.04
 O9-C53 = O9-C56 = O10-C55
 1.4 with sigma of 0.04
 O10-C54
 1.7 with sigma of 0.04
 O10-C54 = O9-C56 = O9-C53
 1.3 with sigma of 0.04
 C56-C55 = C54-C53
 1.8 with sigma of 0.04
 C46-C47
 2.45 with sigma of 0.16
 C42-O11
 2.4 with sigma of 0.16
 C43-O11
 2.4 with sigma of 0.16
 O12-C41
 2.4 with sigma of 0.16
 C44-O12
 2.45 with sigma of 0.16
 C44-C41
 2.45 with sigma of 0.16
 O11-C42
 2.45 with sigma of 0.16
 C41-O12
 2.45 with sigma of 0.16
 C42-C43
 2.45 with sigma of 0.16
 O12-C44
 2.45 with sigma of 0.16
 O11-O12
 3 with sigma of 0.16
 O11-C40
 3.1 with sigma of 0.16
 C9-C10
 2.45 with sigma of 0.16
 C15-C16
 2.45 with sigma of 0.16
 O5-C27
 2.5 with sigma of 0.16
 O6-C27
 2.5 with sigma of 0.16
 C30-C29
 2.5 with sigma of 0.16
 C27-O6
 2.6 with sigma of 0.16
 O13-C48
 2.5 with sigma of 0.16
 C47-O14
 2.5 with sigma of 0.16
 O14-C46
 2.5 with sigma of 0.16
 C29-C30
 2.6 with sigma of 0.16
 C55-O9
 2.45 with sigma of 0.16
 O10-C53
 2.5 with sigma of 0.16
 C56-C53
 2.5 with sigma of 0.16
 C54-O9
 2.5 with sigma of 0.16
 C54-C56
 2.9 with sigma of 0.16
 C16-C15
 2.5 with sigma of 0.16
 C6-C3
 2.6 with sigma of 1.6
 O1-C2
 2.8 with sigma of 1.6
 O1-C4
 2.8 with sigma of 1.6
 C3-C6
 2.8 with sigma of 1.6
 C27-O5
 2.8 with sigma of 1.6
 C35-C36
 2.8 with sigma of 1.6
 O14-C47
 3 with sigma of 0.2
 C48-O13
 3 with sigma of 0.2
 C47-C46
 3 with sigma of 0.2
 C45-C48
 3.3 with sigma of 0.2
 C48-C45
 4 with sigma of 0.2
 C52-C49
 2.5 with sigma of 0.08
 O8-C50
 2.6 with sigma of 0.08
 C51-C50
 2.6 with sigma of 0.08
 C56-O10
 2.6 with sigma of 0.08
4. Rigid bond restraints
 C44, O11, C41, C42, O12, C43
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C13, C14, C10, C11, C12, N3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C13, C14, C11, C12, N3, C10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O3, C13, C14, C10, C11, C12, N3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C13, C14, C10, C11, C12, N3, O3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N6, C33, C34, C30, C31, C32
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C56, O10, C55, C53, O9, C54
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
Br2 \\sim Br5 \\sim Zn3 \\sim Zn2 \\sim Br4 \\sim O4 \\sim C3 \\sim Zn1 \\sim
Br1 \\sim O1 \\sim N1 \\sim C1 \\sim C4 \\sim C52 \\sim O3 \\sim Br3 \\sim Br6
\\sim C5 \\sim N6 \\sim C33 \\sim C2 \\sim O14 \\sim C22 \\sim O6 \\sim C26
\\sim C51 \\sim C13 \\sim C24 \\sim C35 \\sim C18 \\sim C14 \\sim N3 \\sim C11
\\sim O10 \\sim C45 \\sim C41 \\sim O5 \\sim C50 \\sim C43 \\sim C46 \\sim C42
\\sim O12 \\sim C48 \\sim C49 \\sim C39 \\sim O8 \\sim C54 \\sim C38 \\sim C10
\\sim C40 \\sim C12 \\sim C30 \\sim C9 \\sim C44 \\sim C29 \\sim C47 \\sim C8
\\sim C6 \\sim C16 \\sim O13 \\sim C37 \\sim C53 \\sim C17 \\sim C15 \\sim C23
\\sim C32 \\sim N5 \\sim O11 \\sim C31 \\sim N4 \\sim C21 \\sim C56 \\sim C25
\\sim C27 \\sim C55 \\sim C20 \\sim C34 \\sim C36 \\sim N2 \\sim O2 \\sim O9
\\sim C28 \\sim C19 \\sim C7 \\sim O7: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.005
C13 \\sim C14 \\sim C10 \\sim N3 \\sim C11 \\sim C12: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
C44 \\sim O11 \\sim C43 \\sim C41 \\sim C42 \\sim O12: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
N4 \\sim C25 \\sim C24 \\sim C23 \\sim C22 \\sim C21: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
C47 \\sim O13 \\sim C46 \\sim C45 \\sim O14 \\sim C48: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
C13 \\sim C14 \\sim C11 \\sim N3 \\sim C12 \\sim C10: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
C13 \\sim C14 \\sim C10 \\sim C11 \\sim C12 \\sim N3: within 2A with sigma of
0.002 and sigma for terminal atoms of 0.004
O3 \\sim C13 \\sim C14 \\sim C10 \\sim C11 \\sim C12 \\sim N3: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
C13 \\sim C14 \\sim C10 \\sim C11 \\sim C12 \\sim N3 \\sim O3: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
N6 \\sim C33 \\sim C34 \\sim C30 \\sim C31 \\sim C32: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.002
C56 \\sim O10 \\sim C55 \\sim C53 \\sim O9 \\sim C54: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.01
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.01
Uanis(C26) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Br5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Br3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O3) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N3) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N6) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C56) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6.a Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C6(H6A,H6B), C56(H56A,H56B), C44(H44A,H44B), C26(H26A,H26B),
 C9(H9A,H9B), C55(H55A,H55B), C15(H15A,H15B), C53(H53A,H53B), C29(H29A,H29B),
 C45(H45A,H45B), C50(H50A,H50B), C51(H51A,H51B), C43(H43A,H43B), C54(H54A,H54B),
  C49(H49A,H49B), C35(H35A,H35B), C41(H41A,H41B), C46(H46A,H46B), C47(H47A,
 H47B), C42(H42A,H42B), C48(H48A,H48B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C33(H33), C34(H34), C31(H31), C32(H32),
 C25(H25), C24(H24), C22(H22), C21(H21), C13(H13), C14(H14), C11(H11), C12(H12),
  C37(H37), C38(H38), C39(H39), C40(H40), C20(H20), C17(H17), C18(H18), C19(H19)
6.c Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C4,C5), N6(C33,C34,C30,C31,C32), N4(C25,C24,C23,C22,C21), C37(C38,
 N5,C39,C40,C36), C20(C16,C17,C18,N2,C19)
6.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C28(H28A,H28B,H28C)
;
_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
Br1 Br 1.14057(19) 0.5528(2) 0.36382(14) 0.0524(10) Uani 1 1 d . U . . .
Br3 Br 0.3524(4) 0.9969(4) 0.46974(18) 0.0899(15) Uani 1 1 d . U . . .
Br2 Br 1.1689(3) 0.6045(4) 0.23709(14) 0.0720(13) Uani 1 1 d . U . . .
Br5 Br -0.16511(18) -0.1064(2) 0.62831(15) 0.0537(10) Uani 1 1 d . U . . .
Br6 Br -0.1388(3) -0.0541(3) 0.50158(13) 0.0683(12) Uani 1 1 d . U . . .
Zn1 Zn 1.1075(3) 0.5191(3) 0.29370(19) 0.0524(14) Uani 1 1 d . U . . .
Zn3 Zn -0.1011(3) -0.0226(3) 0.57134(17) 0.0465(12) Uani 1 1 d . U . . .
Zn2 Zn 0.2526(5) 0.9021(2) 0.4334(2) 0.0572(11) Uani 1 1 d . U . . .
Br4 Br 0.1490(4) 0.9960(3) 0.39653(17) 0.0895(18) Uani 1 1 d . U . . .
O4 O 0.0418(14) 0.6532(15) 0.5530(7) 0.051(4) Uani 1 1 d D U . . .
O1 O 0.7143(12) 0.5713(18) 0.2943(9) 0.059(5) Uani 1 1 d D U . . .
N1 N 0.9737(8) 0.5396(17) 0.2883(8) 0.060(6) Uani 1 1 d . U . . .
C1 C 0.9307(11) 0.5834(18) 0.2552(7) 0.062(6) Uani 1 1 d G U . . .
H1 H 0.960881 0.604963 0.231912 0.075 Uiso 1 1 calc R . . . .
C2 C 0.8426(11) 0.5950(19) 0.2569(7) 0.067(6) Uani 1 1 d DG U . . .
H2 H 0.813787 0.624252 0.234713 0.080 Uiso 1 1 calc R . . . .
C3 C 0.7974(8) 0.5627(19) 0.2916(8) 0.063(5) Uani 1 1 d DG U . . .
C4 C 0.8404(12) 0.5189(19) 0.3247(7) 0.064(6) Uani 1 1 d DG U . . .
H4 H 0.810200 0.497364 0.348018 0.077 Uiso 1 1 calc R . . . .
C5 C 0.9285(12) 0.5074(17) 0.3231(7) 0.064(6) Uani 1 1 d G U . . .
H5 H 0.957295 0.478074 0.345217 0.077 Uiso 1 1 calc R . . . .
C52 C 0.6060(15) 1.1930(16) 0.4274(7) 0.028(4) Uani 1 1 d D U . . .
H52A H 0.580987 1.238198 0.407417 0.034 Uiso 1 1 calc R . . . .
H52B H 0.652953 1.157788 0.414428 0.034 Uiso 1 1 calc R . . . .
O3 O 0.5852(12) 0.4181(15) 0.2582(7) 0.041(2) Uani 1 1 d D U . . .
N6 N -0.1114(13) 0.1287(9) 0.5799(6) 0.049(3) Uani 1 1 d . U . . .
C33 C -0.0930(14) 0.1949(12) 0.5481(5) 0.049(3) Uani 1 1 d G U . . .
H33 H -0.090832 0.173597 0.520562 0.059 Uiso 1 1 calc R . . . .
C34 C -0.0777(14) 0.2929(11) 0.5576(5) 0.049(3) Uani 1 1 d G U . . .
H34 H -0.065411 0.337185 0.536331 0.059 Uiso 1 1 calc R . . . .
C30 C -0.0810(14) 0.3247(10) 0.5988(6) 0.049(3) Uani 1 1 d DG U . . .
C31 C -0.0994(14) 0.2585(13) 0.6306(5) 0.049(3) Uani 1 1 d G U . . .
H31 H -0.101540 0.279779 0.658188 0.059 Uiso 1 1 calc R . . . .
C32 C -0.1146(13) 0.1605(12) 0.6212(5) 0.049(3) Uani 1 1 d G U . . .
H32 H -0.126961 0.116191 0.642420 0.059 Uiso 1 1 calc R . . . .
N4 N 0.1825(12) 0.8159(13) 0.4699(6) 0.052(4) Uani 1 1 d . U . . .
C25 C 0.0940(12) 0.8237(13) 0.4691(6) 0.051(4) Uani 1 1 d G U . . .
H25 H 0.067687 0.864128 0.449540 0.061 Uiso 1 1 calc R . . . .
C24 C 0.0449(9) 0.7713(14) 0.4975(8) 0.051(4) Uani 1 1 d G U . . .
H24 H -0.014277 0.776525 0.497022 0.062 Uiso 1 1 calc R . . . .
C23 C 0.0843(12) 0.7109(14) 0.5268(6) 0.050(4) Uani 1 1 d DG U . . .
C22 C 0.1728(13) 0.7030(13) 0.5275(6) 0.051(4) Uani 1 1 d G U . . .
H22 H 0.199144 0.662613 0.547098 0.061 Uiso 1 1 calc R . . . .
C21 C 0.2219(9) 0.7555(14) 0.4991(7) 0.052(4) Uani 1 1 d G U . . .
H21 H 0.281110 0.750216 0.499616 0.062 Uiso 1 1 calc R . . . .
C6 C 0.661(2) 0.612(3) 0.2603(13) 0.062(6) Uani 1 1 d D U . . .
H6A H 0.676536 0.581900 0.233844 0.074 Uiso 1 1 calc R . . . .
H6B H 0.670215 0.682327 0.257967 0.074 Uiso 1 1 calc R . . . .
C13 C 0.6174(16) 0.156(2) 0.2421(9) 0.041(2) Uani 1 1 d . U . . .
H13 H 0.623776 0.111738 0.220328 0.049 Uiso 1 1 calc R . . . .
C14 C 0.6152(16) 0.257(2) 0.2338(10) 0.041(2) Uani 1 1 d . U . . .
H14 H 0.625759 0.281365 0.207084 0.049 Uiso 1 1 calc R . . . .
C10 C 0.5968(16) 0.320(2) 0.2665(9) 0.041(2) Uani 1 1 d D U . . .
C11 C 0.5924(16) 0.2852(19) 0.3062(9) 0.041(2) Uani 1 1 d . U . . .
H11 H 0.585710 0.328000 0.328563 0.049 Uiso 1 1 calc R . . . .
C12 C 0.5979(16) 0.186(2) 0.3128(9) 0.041(2) Uani 1 1 d . U . . .
H12 H 0.592822 0.160817 0.339712 0.049 Uiso 1 1 calc R . . . .
N3 N 0.6106(14) 0.1248(17) 0.2803(8) 0.041(2) Uani 1 1 d . U . . .
C56 C 0.352(3) 1.363(4) 0.3611(13) 0.118(7) Uani 1 1 d D U . . .
H56A H 0.315589 1.395558 0.340802 0.142 Uiso 1 1 calc R . . . .
H56B H 0.396081 1.329232 0.345558 0.142 Uiso 1 1 calc R . . . .
C37 C -0.3368(12) 0.5103(14) 0.5441(6) 0.047(5) Uani 1 1 d . U . . .
H37 H -0.302846 0.484974 0.522811 0.056 Uiso 1 1 calc R . . . .
C38 C -0.4250(12) 0.4998(13) 0.5423(5) 0.046(5) Uani 1 1 d G U . . .
H38 H -0.450091 0.467400 0.519860 0.055 Uiso 1 1 calc R . . . .
N5 N -0.4758(9) 0.5376(13) 0.5741(6) 0.043(5) Uani 1 1 d G U . . .
C39 C -0.4383(12) 0.5859(14) 0.6076(5) 0.054(5) Uani 1 1 d G U . . .
H39 H -0.472230 0.611260 0.628905 0.064 Uiso 1 1 calc R . . . .
C40 C -0.3501(13) 0.5965(15) 0.6094(6) 0.052(5) Uani 1 1 d DG U . . .
H40 H -0.324985 0.628834 0.631858 0.063 Uiso 1 1 calc R . . . .
C36 C -0.2993(9) 0.5586(15) 0.5776(7) 0.048(5) Uani 1 1 d DG U . . .
C20 C 0.4614(8) 0.7636(16) 0.3657(7) 0.052(5) Uani 1 1 d . U . . .
H20 H 0.520456 0.769836 0.364136 0.062 Uiso 1 1 calc R . . . .
C16 C 0.4190(11) 0.6993(15) 0.3391(7) 0.050(5) Uani 1 1 d DG U . . .
C17 C 0.3308(11) 0.6899(14) 0.3414(7) 0.052(5) Uani 1 1 d G U . . .
H17 H 0.302405 0.646914 0.323604 0.063 Uiso 1 1 calc R . . . .
C18 C 0.2849(8) 0.7449(15) 0.3703(7) 0.051(5) Uani 1 1 d G U . . .
H18 H 0.225790 0.738709 0.371783 0.061 Uiso 1 1 calc R . . . .
N2 N 0.3272(10) 0.8093(13) 0.3968(6) 0.047(5) Uani 1 1 d G U . . .
C19 C 0.4155(10) 0.8186(14) 0.3945(7) 0.052(5) Uani 1 1 d G U . . .
H19 H 0.443839 0.861633 0.412316 0.062 Uiso 1 1 calc R . . . .
O6 O -0.0723(15) 0.4158(14) 0.6151(7) 0.051(4) Uani 1 1 d D U . . .
C44 C -0.355(4) 0.772(3) 0.6987(15) 0.124(7) Uani 1 1 d D U . . .
H44A H -0.414671 0.755818 0.693089 0.149 Uiso 1 1 calc R . . . .
H44B H -0.336630 0.820681 0.678725 0.149 Uiso 1 1 calc R . . . .
C27 C -0.071(2) 0.589(2) 0.6008(11) 0.051(4) Uani 1 1 d D U . . .
O10 O 0.437(2) 1.401(3) 0.4255(12) 0.118(7) Uani 1 1 d D U . . .
C26 C -0.0460(18) 0.661(2) 0.5670(10) 0.042(5) Uani 1 1 d D U . . .
H26A H -0.083273 0.650586 0.543150 0.051 Uiso 1 1 calc R . . . .
H26B H -0.055741 0.726667 0.577182 0.051 Uiso 1 1 calc R . . . .
C9 C 0.558(2) 0.484(2) 0.2886(12) 0.048(5) Uani 1 1 d D U . . .
H9A H 0.591585 0.475953 0.313881 0.058 Uiso 1 1 calc R . . . .
H9B H 0.498464 0.472298 0.295407 0.058 Uiso 1 1 calc R . . . .
C8 C 0.5232(19) 0.617(2) 0.2330(11) 0.054(5) Uani 1 1 d D U . . .
H8A H 0.534435 0.684390 0.226144 0.080 Uiso 1 1 calc GR . . . .
H8B H 0.463074 0.608405 0.237703 0.080 Uiso 1 1 calc GR . . . .
H8C H 0.541148 0.575741 0.210381 0.080 Uiso 1 1 calc GR . . . .
O11 O -0.303(3) 0.684(3) 0.6960(13) 0.123(7) Uani 1 1 d D U . . .
C55 C 0.395(4) 1.443(4) 0.3862(15) 0.117(7) Uani 1 1 d D U . . .
H55A H 0.353558 1.491926 0.394035 0.141 Uiso 1 1 calc R . . . .
H55B H 0.438439 1.474244 0.369089 0.141 Uiso 1 1 calc R . . . .
C15 C 0.5455(18) 0.664(2) 0.3070(11) 0.050(5) Uani 1 1 d D U . . .
H15A H 0.567733 0.642948 0.333866 0.059 Uiso 1 1 calc R . . . .
H15B H 0.563227 0.730699 0.301238 0.059 Uiso 1 1 calc R . . . .
O5 O -0.2089(15) 0.5670(16) 0.5732(8) 0.053(4) Uani 1 1 d D U . . .
O2 O 0.4523(14) 0.6510(17) 0.3038(8) 0.054(5) Uani 1 1 d D U . . .
C53 C 0.347(3) 1.232(3) 0.4124(15) 0.118(7) Uani 1 1 d D U . . .
H53A H 0.384233 1.184775 0.398658 0.142 Uiso 1 1 calc R . . . .
H53B H 0.307757 1.196412 0.430389 0.142 Uiso 1 1 calc R . . . .
C29 C -0.052(2) 0.4897(19) 0.5806(11) 0.052(5) Uani 1 1 d D U . . .
H29A H -0.087436 0.478880 0.556227 0.063 Uiso 1 1 calc R . . . .
H29B H 0.007741 0.485439 0.572338 0.063 Uiso 1 1 calc R . . . .
C45 C 0.135(2) 0.144(3) 0.6496(10) 0.077(5) Uani 1 1 d D U . . .
H45A H 0.188387 0.109116 0.646011 0.092 Uiso 1 1 calc R . . . .
H45B H 0.092445 0.098880 0.660172 0.092 Uiso 1 1 calc R . . . .
C50 C 0.6208(18) 1.103(2) 0.5083(8) 0.049(5) Uani 1 1 d D U . . .
H50A H 0.572681 1.130957 0.523168 0.058 Uiso 1 1 calc R . . . .
H50B H 0.649637 1.057238 0.526884 0.058 Uiso 1 1 calc R . . . .
C51 C 0.6313(18) 1.241(2) 0.4655(9) 0.051(5) Uani 1 1 d D U . . .
H51A H 0.581150 1.269686 0.478460 0.061 Uiso 1 1 calc R . . . .
H51B H 0.670099 1.294375 0.458685 0.061 Uiso 1 1 calc R . . . .
C43 C -0.345(4) 0.809(4) 0.7427(15) 0.126(7) Uani 1 1 d D U . . .
H43A H -0.378015 0.868548 0.746976 0.151 Uiso 1 1 calc R . . . .
H43B H -0.285607 0.822296 0.748930 0.151 Uiso 1 1 calc R . . . .
O9 O 0.301(2) 1.290(3) 0.3819(12) 0.121(7) Uani 1 1 d D U . . .
C54 C 0.399(4) 1.307(3) 0.4375(14) 0.115(7) Uani 1 1 d D U . . .
H54A H 0.363349 1.322348 0.461293 0.137 Uiso 1 1 calc R . . . .
H54B H 0.446662 1.269379 0.448599 0.137 Uiso 1 1 calc R . . . .
C28 C -0.012(2) 0.597(2) 0.6388(11) 0.053(5) Uani 1 1 d D U . . .
H28A H 0.045768 0.585024 0.630220 0.079 Uiso 1 1 calc GR . . . .
H28B H -0.028545 0.549020 0.659239 0.079 Uiso 1 1 calc GR . . . .
H28C H -0.016424 0.661404 0.650609 0.079 Uiso 1 1 calc GR . . . .
C7 C 0.570(2) 0.591(2) 0.2706(11) 0.053(4) Uani 1 1 d D U . . .
O8 O 0.5441(15) 1.1283(16) 0.4451(7) 0.067(5) Uani 1 1 d D U . . .
C49 C 0.590(2) 1.049(2) 0.4693(10) 0.060(6) Uani 1 1 d D U . . .
H49A H 0.637361 1.022813 0.453408 0.073 Uiso 1 1 calc R . . . .
H49B H 0.551211 0.996032 0.476448 0.073 Uiso 1 1 calc R . . . .
O14 O 0.1068(16) 0.187(2) 0.6094(8) 0.080(5) Uani 1 1 d D U . . .
C35 C -0.168(2) 0.594(2) 0.6089(10) 0.051(5) Uani 1 1 d D U . . .
H35A H -0.183438 0.550459 0.631536 0.061 Uiso 1 1 calc R . . . .
H35B H -0.184346 0.660458 0.616569 0.061 Uiso 1 1 calc R . . . .
C41 C -0.353(4) 0.608(3) 0.7190(14) 0.124(7) Uani 1 1 d D U . . .
H41A H -0.412389 0.609124 0.711040 0.148 Uiso 1 1 calc R . . . .
H41B H -0.330002 0.542506 0.713608 0.148 Uiso 1 1 calc R . . . .
C46 C 0.147(3) 0.229(3) 0.6796(12) 0.075(5) Uani 1 1 d D U . . .
H46A H 0.090701 0.251816 0.688297 0.090 Uiso 1 1 calc R . . . .
H46B H 0.175802 0.205018 0.704347 0.090 Uiso 1 1 calc R . . . .
C47 C 0.155(2) 0.340(3) 0.6247(11) 0.079(5) Uani 1 1 d D U . . .
H47A H 0.179690 0.400263 0.614410 0.094 Uiso 1 1 calc R . . . .
H47B H 0.093353 0.348142 0.627386 0.094 Uiso 1 1 calc R . . . .
C42 C -0.342(4) 0.634(4) 0.7627(13) 0.126(7) Uani 1 1 d D U . . .
H42A H -0.368543 0.585506 0.780475 0.151 Uiso 1 1 calc R . . . .
H42B H -0.281591 0.637245 0.769587 0.151 Uiso 1 1 calc R . . . .
O12 O -0.379(2) 0.725(3) 0.7695(11) 0.126(7) Uani 1 1 d D U . . .
C48 C 0.177(2) 0.253(3) 0.5968(12) 0.081(5) Uani 1 1 d D U . . .
H48A H 0.173989 0.269818 0.567353 0.097 Uiso 1 1 calc R . . . .
H48B H 0.232468 0.225740 0.603223 0.097 Uiso 1 1 calc R . . . .
O13 O 0.1928(19) 0.310(2) 0.6639(9) 0.076(5) Uani 1 1 d D U . . .
O7 O 0.6745(16) 1.1734(19) 0.4966(8) 0.075(5) Uani 1 1 d D U . . .


_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
Br1 Zn1 2.349(8) . ?
Br3 Zn2 2.338(8) . ?
Br2 Zn1 2.359(7) . ?
Br5 Zn3 2.374(7) . ?
Br6 Zn3 2.349(7) . ?
Zn1 N1 2.121(13) . ?
Zn1 N3 2.01(2) 3 ?
Zn3 N6 2.086(14) . ?
Zn3 N5 1.98(9) 3 ?
Zn2 Br4 2.379(9) . ?
Zn2 N4 1.988(14) . ?
Zn2 N2 2.081(16) . ?
O4 C23 1.33(2) . ?
O4 C26 1.45(3) . ?
O1 C3 1.31(2) . ?
O1 C6 1.48(4) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 H1 0.9300 . ?
C1 C2 1.3900 . ?
C2 H2 0.9300 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C51 1.44(4) . ?
C52 O8 1.43(3) . ?
O3 C10 1.37(3) . ?
O3 C9 1.39(4) . ?
N6 C33 1.3900 . ?
N6 C32 1.3900 . ?
C33 H33 0.9300 . ?
C33 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C30 1.3900 . ?
C30 C31 1.3900 . ?
C30 O6 1.35(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C32 H32 0.9300 . ?
N4 C25 1.3900 . ?
N4 C21 1.3900 . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C21 H21 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.50(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.40(4) . ?
C13 N3 1.30(3) . ?
C14 H14 0.9300 . ?
C14 C10 1.38(4) . ?
C10 C11 1.36(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.37(4) . ?
C12 H12 0.9300 . ?
C12 N3 1.35(3) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C55 1.51(4) . ?
C56 O9 1.45(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.3900 . ?
C37 C36 1.3900 . ?
C38 H38 0.9300 . ?
C38 N5 1.3900 . ?
N5 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 H40 0.9300 . ?
C40 C36 1.3900 . ?
C36 O5 1.43(3) . ?
C20 H20 0.9300 . ?
C20 C16 1.3900 . ?
C20 C19 1.3900 . ?
C16 C17 1.3900 . ?
C16 O2 1.41(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 N2 1.3900 . ?
N2 C19 1.3900 . ?
C19 H19 0.9300 . ?
O6 C29 1.53(3) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 O11 1.45(4) . ?
C44 C43 1.50(4) . ?
C27 C26 1.51(4) . ?
C27 C29 1.53(4) . ?
C27 C28 1.53(4) . ?
C27 C35 1.54(4) . ?
O10 C55 1.52(4) . ?
O10 C54 1.47(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C7 1.58(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8 C7 1.45(5) . ?
O11 C41 1.50(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 O2 1.47(3) . ?
C15 C7 1.58(4) . ?
O5 C35 1.36(4) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 O9 1.45(3) . ?
C53 C54 1.54(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 O14 1.48(3) . ?
C45 C46 1.51(4) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.53(3) . ?
C50 O7 1.33(3) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 O7 1.52(2) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 O12 1.53(4) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
O8 C49 1.51(3) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
O14 C48 1.47(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.46(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 O13 1.41(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.52(4) . ?
C47 O13 1.45(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 O12 1.39(4) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?

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
Br1 Zn1 Br2 123.2(3) . . ?
N1 Zn1 Br1 105.7(7) . . ?
N1 Zn1 Br2 105.9(6) . . ?
N3 Zn1 Br1 112.9(7) 3 . ?
N3 Zn1 Br2 108.0(7) 3 . ?
N3 Zn1 N1 97.8(9) 3 . ?
Br6 Zn3 Br5 122.4(2) . . ?
N6 Zn3 Br5 110.0(6) . . ?
N6 Zn3 Br6 106.7(6) . . ?
N5 Zn3 Br5 110(3) 3 . ?
N5 Zn3 Br6 106(4) 3 . ?
N5 Zn3 N6 100(2) 3 . ?
Br3 Zn2 Br4 113.9(2) . . ?
N4 Zn2 Br3 113.8(7) . . ?
N4 Zn2 Br4 103.5(7) . . ?
N4 Zn2 N2 106.3(6) . . ?
N2 Zn2 Br3 103.9(6) . . ?
N2 Zn2 Br4 115.5(7) . . ?
C23 O4 C26 129(2) . . ?
C3 O1 C6 123(2) . . ?
C1 N1 Zn1 126.7(11) . . ?
C1 N1 C5 120.0 . . ?
C5 N1 Zn1 113.3(11) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
O1 C3 C2 122(2) . . ?
O1 C3 C4 118(2) . . ?
C2 C3 C4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 H5 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
H52A C52 H52B 109.9 . . ?
C51 C52 H52A 112.3 . . ?
C51 C52 H52B 112.3 . . ?
O8 C52 H52A 112.3 . . ?
O8 C52 H52B 112.3 . . ?
O8 C52 C51 98(2) . . ?
C10 O3 C9 122(2) . . ?
C33 N6 Zn3 121.9(10) . . ?
C33 N6 C32 120.0 . . ?
C32 N6 Zn3 115.9(10) . . ?
N6 C33 H33 120.0 . . ?
N6 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C30 120.0 . . ?
C30 C34 H34 120.0 . . ?
C31 C30 C34 120.0 . . ?
O6 C30 C34 130.4(16) . . ?
O6 C30 C31 109.5(16) . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C32 C31 H31 120.0 . . ?
N6 C32 H32 120.0 . . ?
C31 C32 N6 120.0 . . ?
C31 C32 H32 120.0 . . ?
C25 N4 Zn2 119.6(11) . . ?
C25 N4 C21 120.0 . . ?
C21 N4 Zn2 120.0(11) . . ?
N4 C25 H25 120.0 . . ?
N4 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C23 C24 H24 120.0 . . ?
O4 C23 C24 123.5(18) . . ?
O4 C23 C22 116.3(18) . . ?
C22 C23 C24 120.0 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C21 C22 H22 120.0 . . ?
N4 C21 H21 120.0 . . ?
C22 C21 N4 120.0 . . ?
C22 C21 H21 120.0 . . ?
O1 C6 H6A 110.2 . . ?
O1 C6 H6B 110.2 . . ?
O1 C6 C7 107(3) . . ?
H6A C6 H6B 108.5 . . ?
C7 C6 H6A 110.2 . . ?
C7 C6 H6B 110.2 . . ?
C14 C13 H13 120.0 . . ?
N3 C13 H13 120.0 . . ?
N3 C13 C14 120(3) . . ?
C13 C14 H14 121.0 . . ?
C10 C14 C13 118(3) . . ?
C10 C14 H14 121.0 . . ?
O3 C10 C14 119(3) . . ?
C11 C10 O3 121(2) . . ?
C11 C10 C14 120(3) . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119(3) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 120.0 . . ?
N3 C12 C11 120(3) . . ?
N3 C12 H12 120.0 . . ?
C13 N3 Zn1 122(2) . 3_455 ?
C13 N3 C12 122(2) . . ?
C12 N3 Zn1 115.8(19) . 3_455 ?
H56A C56 H56B 106.9 . . ?
C55 C56 H56A 107.3 . . ?
C55 C56 H56B 107.3 . . ?
O9 C56 H56A 107.3 . . ?
O9 C56 H56B 107.3 . . ?
O9 C56 C55 120(4) . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 N5 120.0 . . ?
N5 C38 H38 120.0 . . ?
C38 N5 Zn3 119.8(11) . 3_455 ?
C38 N5 C39 120.0 . . ?
C39 N5 Zn3 120.2(11) . 3_455 ?
N5 C39 H39 120.0 . . ?
N5 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C36 C40 C39 120.0 . . ?
C36 C40 H40 120.0 . . ?
C37 C36 O5 112.3(17) . . ?
C40 C36 C37 120.0 . . ?
C40 C36 O5 127.6(17) . . ?
C16 C20 H20 120.0 . . ?
C16 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C16 O2 127.5(16) . . ?
C17 C16 C20 120.0 . . ?
C17 C16 O2 111.6(16) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 N2 120.0 . . ?
N2 C18 H18 120.0 . . ?
C18 N2 Zn2 117.3(9) . . ?
C18 N2 C19 120.0 . . ?
C19 N2 Zn2 122.1(9) . . ?
C20 C19 H19 120.0 . . ?
N2 C19 C20 120.0 . . ?
N2 C19 H19 120.0 . . ?
C30 O6 C29 110(2) . . ?
H44A C44 H44B 108.7 . . ?
O11 C44 H44A 110.6 . . ?
O11 C44 H44B 110.6 . . ?
O11 C44 C43 106(4) . . ?
C43 C44 H44A 110.6 . . ?
C43 C44 H44B 110.6 . . ?
C26 C27 C29 102(3) . . ?
C26 C27 C28 112(3) . . ?
C26 C27 C35 110(3) . . ?
C29 C27 C28 106(3) . . ?
C29 C27 C35 108(3) . . ?
C28 C27 C35 117(3) . . ?
C54 O10 C55 112(4) . . ?
O4 C26 C27 115(3) . . ?
O4 C26 H26A 108.5 . . ?
O4 C26 H26B 108.5 . . ?
C27 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
O3 C9 H9A 110.2 . . ?
O3 C9 H9B 110.2 . . ?
O3 C9 C7 108(3) . . ?
H9A C9 H9B 108.5 . . ?
C7 C9 H9A 110.2 . . ?
C7 C9 H9B 110.2 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
C44 O11 C41 104(4) . . ?
C56 C55 O10 112(4) . . ?
C56 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
O10 C55 H55A 109.3 . . ?
O10 C55 H55B 109.3 . . ?
H55A C55 H55B 108.0 . . ?
H15A C15 H15B 110.0 . . ?
O2 C15 H15A 112.5 . . ?
O2 C15 H15B 112.5 . . ?
O2 C15 C7 96(2) . . ?
C7 C15 H15A 112.5 . . ?
C7 C15 H15B 112.5 . . ?
C35 O5 C36 114(2) . . ?
C16 O2 C15 105(2) . . ?
H53A C53 H53B 108.9 . . ?
O9 C53 H53A 110.8 . . ?
O9 C53 H53B 110.8 . . ?
O9 C53 C54 105(4) . . ?
C54 C53 H53A 110.8 . . ?
C54 C53 H53B 110.8 . . ?
O6 C29 C27 104(2) . . ?
O6 C29 H29A 111.0 . . ?
O6 C29 H29B 111.0 . . ?
C27 C29 H29A 111.0 . . ?
C27 C29 H29B 111.0 . . ?
H29A C29 H29B 109.0 . . ?
H45A C45 H45B 108.6 . . ?
O14 C45 H45A 110.4 . . ?
O14 C45 H45B 110.4 . . ?
O14 C45 C46 107(3) . . ?
C46 C45 H45A 110.4 . . ?
C46 C45 H45B 110.4 . . ?
H50A C50 H50B 108.4 . . ?
C49 C50 H50A 110.0 . . ?
C49 C50 H50B 110.0 . . ?
O7 C50 H50A 110.0 . . ?
O7 C50 H50B 110.0 . . ?
O7 C50 C49 108(2) . . ?
C52 C51 H51A 108.8 . . ?
C52 C51 H51B 108.8 . . ?
C52 C51 O7 114(2) . . ?
H51A C51 H51B 107.7 . . ?
O7 C51 H51A 108.8 . . ?
O7 C51 H51B 108.8 . . ?
C44 C43 H43A 111.0 . . ?
C44 C43 H43B 111.0 . . ?
C44 C43 O12 104(4) . . ?
H43A C43 H43B 109.0 . . ?
O12 C43 H43A 111.0 . . ?
O12 C43 H43B 111.0 . . ?
C56 O9 C53 114(4) . . ?
O10 C54 C53 131(4) . . ?
O10 C54 H54A 104.4 . . ?
O10 C54 H54B 104.4 . . ?
C53 C54 H54A 104.4 . . ?
C53 C54 H54B 104.4 . . ?
H54A C54 H54B 105.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C6 C7 C9 112(3) . . ?
C6 C7 C15 106(3) . . ?
C9 C7 C15 106(3) . . ?
C8 C7 C6 104(3) . . ?
C8 C7 C9 118(3) . . ?
C8 C7 C15 110(3) . . ?
C52 O8 C49 109(2) . . ?
C50 C49 H49A 111.1 . . ?
C50 C49 H49B 111.1 . . ?
O8 C49 C50 103(2) . . ?
O8 C49 H49A 111.1 . . ?
O8 C49 H49B 111.1 . . ?
H49A C49 H49B 109.1 . . ?
C48 O14 C45 105(3) . . ?
C27 C35 H35A 110.1 . . ?
C27 C35 H35B 110.1 . . ?
O5 C35 C27 108(3) . . ?
O5 C35 H35A 110.1 . . ?
O5 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
O11 C41 H41A 111.0 . . ?
O11 C41 H41B 111.0 . . ?
H41A C41 H41B 109.0 . . ?
C42 C41 O11 104(4) . . ?
C42 C41 H41A 111.0 . . ?
C42 C41 H41B 111.0 . . ?
C45 C46 H46A 108.4 . . ?
C45 C46 H46B 108.4 . . ?
H46A C46 H46B 107.5 . . ?
O13 C46 C45 116(3) . . ?
O13 C46 H46A 108.4 . . ?
O13 C46 H46B 108.4 . . ?
H47A C47 H47B 109.3 . . ?
C48 C47 H47A 111.5 . . ?
C48 C47 H47B 111.5 . . ?
O13 C47 H47A 111.5 . . ?
O13 C47 H47B 111.5 . . ?
O13 C47 C48 101(3) . . ?
C41 C42 H42A 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
O12 C42 C41 109(4) . . ?
O12 C42 H42A 109.9 . . ?
O12 C42 H42B 109.9 . . ?
C42 O12 C43 116(4) . . ?
O14 C48 C47 98(3) . . ?
O14 C48 H48A 112.1 . . ?
O14 C48 H48B 112.1 . . ?
C47 C48 H48A 112.1 . . ?
C47 C48 H48B 112.1 . . ?
H48A C48 H48B 109.8 . . ?
C46 O13 C47 109(3) . . ?
C50 O7 C51 110(2) . . ?

_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 2.284
_oxdiff_exptl_absorpt_empirical_full_min 0.480
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.49(14)
2 0.51(14)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_0_a
_database_code_depnum_ccdc_archive 'CCDC 1919901'
loop_
_audit_author_name
_audit_author_address
'JY T'
;FJIRSM
China
;
_audit_update_record             
;
2020-08-01 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2020-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H42 Br6 N6 O6 Zn3, 2(C2 H3 N)'
_chemical_formula_sum            'C44 H48 Br6 N8 O6 Zn3'
_chemical_formula_weight         1460.47
_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'
Br Br -0.2901 2.4595 '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'
Zn Zn 0.2839 1.4301 '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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4998(6)
_cell_length_b                   25.3392(11)
_cell_length_c                   27.2058(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10685.1(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6641
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.7670
_cell_measurement_theta_min      2.9930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.875
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.816
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5728
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1185
_diffrn_reflns_av_unetI/netI     0.1042
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            60857
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         2.762
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6621
_reflns_number_total             10899
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.287
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         10899
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1292
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      1.052
_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)+(0.0587P)²+37.1590P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1698
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C6(H6A,H6B), C15(H15A,H15B), C26(H26A,H26B), C29(H29A,H29B),
 C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C13(H13), C32(H32), C2(H2), C31(H31), C12(H12), C37(H37), C4(H4),
 C14(H14), C22(H22), C11(H11), C1(H1), C17(H17), C23(H23), C24(H24), C19(H19),
 C38(H38), C21(H21), C39(H39), C18(H18), C40(H40), C20(H20), C34(H34), C33(H33)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C41(H41A,H41B,H41C), C28(H28A,H28B,H28C), C43(H43A,H43B,H43C)
;
_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
Br1 Br -0.24947(6) 0.42741(4) 0.42011(3) 0.0383(2) Uani 1 1 d . . . . .
Br2 Br -0.22313(6) 0.42678(4) 0.56932(3) 0.0380(2) Uani 1 1 d . . . . .
Zn1 Zn -0.17420(6) 0.40096(4) 0.49101(3) 0.0239(2) Uani 1 1 d . . . . .
Br6 Br 0.97998(6) 0.85605(4) 0.64784(3) 0.0434(3) Uani 1 1 d . . . . .
Zn3 Zn 0.93248(6) 0.77012(4) 0.62580(3) 0.0294(3) Uani 1 1 d . . . . .
Br5 Br 1.00653(7) 0.69706(5) 0.65731(4) 0.0508(3) Uani 1 1 d . . . . .
Zn2 Zn 0.59133(7) 0.51789(5) 0.20868(4) 0.0371(3) Uani 1 1 d . . . . .
Br4 Br 0.69332(7) 0.45237(5) 0.18561(4) 0.0528(3) Uani 1 1 d . . . . .
Br3 Br 0.47312(7) 0.55245(6) 0.16387(4) 0.0651(4) Uani 1 1 d . . . . .
O2 O 0.3559(3) 0.3421(2) 0.51234(18) 0.0228(12) Uani 1 1 d . . . . .
O1 O 0.2143(3) 0.4304(2) 0.46046(18) 0.0262(13) Uani 1 1 d . . . . .
O3 O 0.4629(3) 0.4462(2) 0.41401(18) 0.0250(13) Uani 1 1 d . . . . .
N2 N 0.3357(4) 0.1797(2) 0.5125(2) 0.0205(14) Uani 1 1 d . . . . .
O5 O 0.8955(4) 0.7926(3) 0.4004(2) 0.0427(16) Uani 1 1 d . . . . .
N1 N -0.0488(4) 0.4218(3) 0.4832(2) 0.0234(15) Uani 1 1 d . . . . .
O4 O 0.7870(4) 0.7128(3) 0.2858(2) 0.0376(15) Uani 1 1 d . . . . .
O6 O 1.0440(4) 0.7314(2) 0.3257(2) 0.0388(15) Uani 1 1 d . . . . .
N6 N 0.9200(4) 0.7731(3) 0.5508(2) 0.0280(16) Uani 1 1 d . . . . .
N5 N 1.3062(5) 0.7349(3) 0.3530(2) 0.0301(17) Uani 1 1 d . . . . .
N4 N 0.6613(5) 0.5827(3) 0.2288(2) 0.0318(17) Uani 1 1 d . . . . .
N3 N 0.5428(4) 0.4947(3) 0.2762(2) 0.0298(17) Uani 1 1 d . . . . .
C10 C 0.3512(5) 0.2892(3) 0.5100(3) 0.0212(17) Uani 1 1 d . . . . .
C3 C 0.0921(5) 0.4396(3) 0.5167(3) 0.0225(18) Uani 1 1 d . . . . .
H3 H 0.127147 0.449022 0.543925 0.027 Uiso 1 1 calc R . . . .
C9 C 0.3687(5) 0.3708(3) 0.4670(3) 0.0212(17) Uani 1 1 d . . . . .
H9A H 0.323381 0.361451 0.442858 0.025 Uiso 1 1 calc R . . . .
H9B H 0.425687 0.362158 0.452647 0.025 Uiso 1 1 calc R . . . .
C6 C 0.2745(5) 0.4426(3) 0.4985(3) 0.0228(18) Uani 1 1 d . . . . .
H6A H 0.261520 0.421517 0.528235 0.027 Uiso 1 1 calc R . . . .
H6B H 0.270662 0.480457 0.507159 0.027 Uiso 1 1 calc R . . . .
C5 C 0.1274(5) 0.4306(3) 0.4702(3) 0.0243(18) Uani 1 1 d . . . . .
C7 C 0.3638(5) 0.4298(3) 0.4800(3) 0.0196(17) Uani 1 1 d . . . . .
C16 C 0.4838(5) 0.4646(3) 0.3688(3) 0.0230(18) Uani 1 1 d . . . . .
C13 C 0.3304(5) 0.2087(3) 0.5531(3) 0.0260(19) Uani 1 1 d . . . . .
H13 H 0.319997 0.190921 0.583242 0.031 Uiso 1 1 calc R . . . .
C15 C 0.3797(5) 0.4617(3) 0.4331(3) 0.0241(18) Uani 1 1 d . . . . .
H15A H 0.334017 0.454382 0.408658 0.029 Uiso 1 1 calc R . . . .
H15B H 0.379354 0.499932 0.440621 0.029 Uiso 1 1 calc R . . . .
C32 C 0.9175(5) 0.8207(4) 0.5282(3) 0.031(2) Uani 1 1 d . . . . .
H32 H 0.922381 0.851449 0.548009 0.038 Uiso 1 1 calc R . . . .
C2 C 0.0043(5) 0.4342(3) 0.5210(3) 0.0249(18) Uani 1 1 d . . . . .
H2 H -0.020766 0.439448 0.552500 0.030 Uiso 1 1 calc R . . . .
C31 C 0.9084(5) 0.8272(4) 0.4785(3) 0.034(2) Uani 1 1 d . . . . .
H31 H 0.907963 0.861413 0.464253 0.041 Uiso 1 1 calc R . . . .
C12 C 0.3525(6) 0.2064(3) 0.4713(3) 0.036(2) Uani 1 1 d . . . . .
H12 H 0.359396 0.186491 0.441967 0.043 Uiso 1 1 calc R . . . .
C8 C 0.4289(5) 0.4442(3) 0.5205(3) 0.0254(18) Uani 1 1 d . . . . .
H8A H 0.418851 0.480622 0.531295 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.487739 0.441025 0.507637 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.421680 0.420250 0.548495 0.038 Uiso 1 1 calc GR . . . .
N7 N 0.7910(6) 0.6374(4) 0.3927(3) 0.050(2) Uani 1 1 d . . . . .
C30 C 0.9001(5) 0.7833(4) 0.4501(3) 0.030(2) Uani 1 1 d . . . . .
C37 C 1.1781(6) 0.7809(4) 0.3267(3) 0.034(2) Uani 1 1 d . . . . .
H37 H 1.151886 0.812240 0.314553 0.041 Uiso 1 1 calc R . . . .
C4 C 0.0754(5) 0.4195(4) 0.4311(3) 0.031(2) Uani 1 1 d . . . . .
H4 H 0.098895 0.415151 0.399091 0.037 Uiso 1 1 calc R . . . .
C14 C 0.3390(5) 0.2629(3) 0.5543(3) 0.0286(19) Uani 1 1 d . . . . .
H14 H 0.336692 0.281639 0.584564 0.034 Uiso 1 1 calc R . . . .
C22 C 0.7480(5) 0.5859(4) 0.2251(3) 0.035(2) Uani 1 1 d . . . . .
H22 H 0.778224 0.557727 0.209708 0.042 Uiso 1 1 calc R . . . .
C11 C 0.3604(6) 0.2599(3) 0.4679(3) 0.029(2) Uani 1 1 d . . . . .
H11 H 0.372032 0.276363 0.437252 0.035 Uiso 1 1 calc R . . . .
C26 C 0.8782(6) 0.7178(4) 0.2837(3) 0.036(2) Uani 1 1 d . . . . .
H26A H 0.897452 0.723533 0.249449 0.043 Uiso 1 1 calc R . . . .
H26B H 0.906254 0.685478 0.296506 0.043 Uiso 1 1 calc R . . . .
C1 C -0.0111(6) 0.4149(4) 0.4390(3) 0.033(2) Uani 1 1 d . . . . .
H1 H -0.046886 0.406294 0.411823 0.039 Uiso 1 1 calc R . . . .
C17 C 0.4396(5) 0.5014(3) 0.3421(3) 0.029(2) Uani 1 1 d . . . . .
H17 H 0.388850 0.517390 0.354824 0.035 Uiso 1 1 calc R . . . .
C23 C 0.7949(6) 0.6284(4) 0.2427(3) 0.034(2) Uani 1 1 d . . . . .
H23 H 0.855680 0.629907 0.238627 0.041 Uiso 1 1 calc R . . . .
C25 C 0.7510(6) 0.6687(4) 0.2664(3) 0.034(2) Uani 1 1 d . . . . .
C24 C 0.6623(6) 0.6661(4) 0.2709(3) 0.035(2) Uani 1 1 d . . . . .
H24 H 0.630994 0.693396 0.286818 0.042 Uiso 1 1 calc R . . . .
C19 C 0.5852(6) 0.4592(4) 0.3029(3) 0.036(2) Uani 1 1 d . . . . .
H19 H 0.636026 0.443939 0.289568 0.043 Uiso 1 1 calc R . . . .
C38 C 1.2673(6) 0.7786(4) 0.3380(3) 0.037(2) Uani 1 1 d . . . . .
H38 H 1.300662 0.809854 0.334771 0.045 Uiso 1 1 calc R . . . .
C21 C 0.6204(6) 0.6225(4) 0.2515(3) 0.033(2) Uani 1 1 d . . . . .
H21 H 0.559453 0.620677 0.254505 0.040 Uiso 1 1 calc R . . . .
C39 C 1.2569(6) 0.6916(4) 0.3587(3) 0.039(2) Uani 1 1 d . . . . .
H39 H 1.284344 0.659949 0.369072 0.047 Uiso 1 1 calc R . . . .
C27 C 0.9013(6) 0.7657(4) 0.3159(3) 0.032(2) Uani 1 1 d . . . . .
C36 C 1.1317(6) 0.7355(4) 0.3341(3) 0.041(2) Uani 1 1 d . . . . .
C18 C 0.4713(6) 0.5149(3) 0.2954(3) 0.032(2) Uani 1 1 d . . . . .
H18 H 0.439711 0.539798 0.276495 0.038 Uiso 1 1 calc R . . . .
C29 C 0.8813(6) 0.7490(4) 0.3693(3) 0.039(2) Uani 1 1 d . . . . .
H29A H 0.820570 0.737271 0.371883 0.047 Uiso 1 1 calc R . . . .
H29B H 0.919115 0.719360 0.379032 0.047 Uiso 1 1 calc R . . . .
C40 C 1.1704(6) 0.6902(4) 0.3504(3) 0.036(2) Uani 1 1 d . . . . .
H40 H 1.138004 0.658887 0.355760 0.044 Uiso 1 1 calc R . . . .
C20 C 0.5588(6) 0.4436(4) 0.3490(3) 0.036(2) Uani 1 1 d . . . . .
H20 H 0.591735 0.418607 0.367093 0.043 Uiso 1 1 calc R . . . .
C42 C 0.7563(6) 0.6038(4) 0.3751(3) 0.037(2) Uani 1 1 d . . . . .
C41 C 0.7102(8) 0.5587(4) 0.3551(4) 0.057(3) Uani 1 1 d . . . . .
H41A H 0.712381 0.529500 0.378636 0.085 Uiso 1 1 calc GR . . . .
H41B H 0.737255 0.547836 0.324159 0.085 Uiso 1 1 calc GR . . . .
H41C H 0.649999 0.568509 0.349022 0.085 Uiso 1 1 calc GR . . . .
C34 C 0.8977(6) 0.7341(4) 0.4716(3) 0.041(2) Uani 1 1 d . . . . .
H34 H 0.887957 0.703225 0.452585 0.049 Uiso 1 1 calc R . . . .
C35 C 0.9973(6) 0.7773(4) 0.3109(3) 0.039(2) Uani 1 1 d . . . . .
H35A H 1.011256 0.786380 0.276453 0.047 Uiso 1 1 calc R . . . .
H35B H 1.013193 0.807636 0.332055 0.047 Uiso 1 1 calc R . . . .
C33 C 0.9102(6) 0.7314(4) 0.5228(3) 0.038(2) Uani 1 1 d . . . . .
H33 H 0.911632 0.697561 0.537854 0.045 Uiso 1 1 calc R . . . .
C28 C 0.8499(7) 0.8136(4) 0.3001(3) 0.048(3) Uani 1 1 d . . . . .
H28A H 0.859171 0.842305 0.323628 0.072 Uiso 1 1 calc GR . . . .
H28B H 0.788399 0.804582 0.299134 0.072 Uiso 1 1 calc GR . . . .
H28C H 0.868782 0.824795 0.267377 0.072 Uiso 1 1 calc GR . . . .
N8 N 1.0878(8) 0.8857(5) 0.2789(5) 0.089(4) Uani 1 1 d . . . . .
C44 C 1.1121(9) 0.9043(5) 0.2405(6) 0.075(4) Uani 1 1 d . . . . .
C43 C 1.1451(11) 0.9250(7) 0.1991(5) 0.101(5) Uani 1 1 d . . . . .
H43A H 1.189891 0.950732 0.207449 0.151 Uiso 1 1 calc GR . . . .
H43B H 1.099126 0.942530 0.180472 0.151 Uiso 1 1 calc GR . . . .
H43C H 1.170232 0.896764 0.179020 0.151 Uiso 1 1 calc GR . . . .


_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
Br1 Zn1 2.3519(12) . ?
Br2 Zn1 2.3544(13) . ?
Zn1 N2 2.052(6) 3_456 ?
Zn1 N1 2.025(6) . ?
Br6 Zn3 2.3755(15) . ?
Zn3 Br5 2.3409(15) . ?
Zn3 N6 2.050(6) . ?
Zn3 N5 2.044(7) 3_466 ?
Zn2 Br4 2.3768(16) . ?
Zn2 Br3 2.3686(15) . ?
Zn2 N4 2.044(7) . ?
Zn2 N3 2.069(7) . ?
O2 C10 1.342(9) . ?
O2 C9 1.446(8) . ?
O1 C6 1.427(9) . ?
O1 C5 1.372(9) . ?
O3 C16 1.355(9) . ?
O3 C15 1.444(9) . ?
N2 C13 1.328(10) . ?
N2 C12 1.334(10) . ?
O5 C30 1.375(9) . ?
O5 C29 1.410(11) . ?
N1 C2 1.353(10) . ?
N1 C1 1.349(10) . ?
O4 C26 1.420(10) . ?
O4 C25 1.356(11) . ?
O6 C36 1.383(11) . ?
O6 C35 1.429(11) . ?
N6 C32 1.356(11) . ?
N6 C33 1.312(11) . ?
N5 C38 1.325(11) . ?
N5 C39 1.347(12) . ?
N4 C22 1.350(11) . ?
N4 C21 1.342(11) . ?
N3 C19 1.330(11) . ?
N3 C18 1.329(11) . ?
C10 C14 1.391(11) . ?
C10 C11 1.374(11) . ?
C3 H3 0.9500 . ?
C3 C5 1.397(11) . ?
C3 C2 1.373(11) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C7 1.538(10) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.508(11) . ?
C5 C4 1.363(11) . ?
C7 C15 1.529(10) . ?
C7 C8 1.540(10) . ?
C16 C17 1.365(11) . ?
C16 C20 1.389(12) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(11) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C32 H32 0.9500 . ?
C32 C31 1.369(11) . ?
C2 H2 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.360(12) . ?
C12 H12 0.9500 . ?
C12 C11 1.364(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N7 C42 1.115(12) . ?
C30 C34 1.376(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.418(12) . ?
C37 C36 1.372(13) . ?
C4 H4 0.9500 . ?
C4 C1 1.363(12) . ?
C14 H14 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.384(12) . ?
C11 H11 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.538(12) . ?
C1 H1 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.405(11) . ?
C23 H23 0.9500 . ?
C23 C25 1.385(12) . ?
C25 C24 1.381(12) . ?
C24 H24 0.9500 . ?
C24 C21 1.385(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.377(12) . ?
C38 H38 0.9500 . ?
C21 H21 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.360(12) . ?
C27 C29 1.543(12) . ?
C27 C35 1.523(13) . ?
C27 C28 1.514(13) . ?
C36 C40 1.371(13) . ?
C18 H18 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C40 H40 0.9500 . ?
C20 H20 0.9500 . ?
C42 C41 1.452(15) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C33 1.409(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C33 H33 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N8 C44 1.206(17) . ?
C44 C43 1.346(18) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
Br1 Zn1 Br2 120.21(5) . . ?
N2 Zn1 Br1 106.42(17) 3_456 . ?
N2 Zn1 Br2 110.07(18) 3_456 . ?
N1 Zn1 Br1 108.44(18) . . ?
N1 Zn1 Br2 109.34(19) . . ?
N1 Zn1 N2 100.5(2) . 3_456 ?
Br5 Zn3 Br6 118.72(5) . . ?
N6 Zn3 Br6 104.3(2) . . ?
N6 Zn3 Br5 116.1(2) . . ?
N5 Zn3 Br6 106.4(2) 3_466 . ?
N5 Zn3 Br5 108.5(2) 3_466 . ?
N5 Zn3 N6 101.1(3) 3_466 . ?
Br3 Zn2 Br4 129.56(6) . . ?
N4 Zn2 Br4 106.2(2) . . ?
N4 Zn2 Br3 104.5(2) . . ?
N4 Zn2 N3 100.6(3) . . ?
N3 Zn2 Br4 106.1(2) . . ?
N3 Zn2 Br3 106.30(19) . . ?
C10 O2 C9 118.0(6) . . ?
C5 O1 C6 120.1(6) . . ?
C16 O3 C15 116.5(6) . . ?
C13 N2 Zn1 125.8(5) . 3_556 ?
C13 N2 C12 115.5(7) . . ?
C12 N2 Zn1 118.7(5) . 3_556 ?
C30 O5 C29 117.7(7) . . ?
C2 N1 Zn1 124.4(5) . . ?
C1 N1 Zn1 118.4(5) . . ?
C1 N1 C2 116.4(7) . . ?
C25 O4 C26 117.9(7) . . ?
C36 O6 C35 118.8(8) . . ?
C32 N6 Zn3 119.1(6) . . ?
C33 N6 Zn3 124.0(6) . . ?
C33 N6 C32 116.8(7) . . ?
C38 N5 Zn3 125.1(6) . 3_566 ?
C38 N5 C39 117.3(8) . . ?
C39 N5 Zn3 117.4(6) . 3_566 ?
C22 N4 Zn2 123.8(6) . . ?
C21 N4 Zn2 118.5(6) . . ?
C21 N4 C22 117.4(8) . . ?
C19 N3 Zn2 119.9(6) . . ?
C18 N3 Zn2 122.9(6) . . ?
C18 N3 C19 117.2(7) . . ?
O2 C10 C14 116.5(7) . . ?
O2 C10 C11 125.0(7) . . ?
C11 C10 C14 118.5(7) . . ?
C5 C3 H3 121.6 . . ?
C2 C3 H3 121.6 . . ?
C2 C3 C5 116.8(7) . . ?
O2 C9 H9A 110.4 . . ?
O2 C9 H9B 110.4 . . ?
O2 C9 C7 106.6(6) . . ?
H9A C9 H9B 108.6 . . ?
C7 C9 H9A 110.4 . . ?
C7 C9 H9B 110.4 . . ?
O1 C6 H6A 110.1 . . ?
O1 C6 H6B 110.1 . . ?
O1 C6 C7 108.1(6) . . ?
H6A C6 H6B 108.4 . . ?
C7 C6 H6A 110.1 . . ?
C7 C6 H6B 110.1 . . ?
O1 C5 C3 124.0(7) . . ?
C4 C5 O1 115.4(7) . . ?
C4 C5 C3 120.5(7) . . ?
C9 C7 C8 111.3(6) . . ?
C6 C7 C9 109.4(6) . . ?
C6 C7 C15 108.2(6) . . ?
C6 C7 C8 108.1(6) . . ?
C15 C7 C9 108.4(6) . . ?
C15 C7 C8 111.4(6) . . ?
O3 C16 C17 126.7(7) . . ?
O3 C16 C20 114.8(7) . . ?
C17 C16 C20 118.4(7) . . ?
N2 C13 H13 117.8 . . ?
N2 C13 C14 124.4(7) . . ?
C14 C13 H13 117.8 . . ?
O3 C15 C7 107.5(6) . . ?
O3 C15 H15A 110.2 . . ?
O3 C15 H15B 110.2 . . ?
C7 C15 H15A 110.2 . . ?
C7 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
N6 C32 H32 118.0 . . ?
N6 C32 C31 123.9(8) . . ?
C31 C32 H32 118.0 . . ?
N1 C2 C3 124.1(7) . . ?
N1 C2 H2 118.0 . . ?
C3 C2 H2 118.0 . . ?
C32 C31 H31 120.9 . . ?
C30 C31 C32 118.2(9) . . ?
C30 C31 H31 120.9 . . ?
N2 C12 H12 117.4 . . ?
N2 C12 C11 125.3(8) . . ?
C11 C12 H12 117.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C30 C34 124.9(8) . . ?
C31 C30 O5 115.0(8) . . ?
C31 C30 C34 120.2(7) . . ?
C38 C37 H37 121.8 . . ?
C36 C37 H37 121.8 . . ?
C36 C37 C38 116.4(9) . . ?
C5 C4 H4 120.8 . . ?
C1 C4 C5 118.4(8) . . ?
C1 C4 H4 120.8 . . ?
C10 C14 H14 121.0 . . ?
C13 C14 C10 118.0(8) . . ?
C13 C14 H14 121.0 . . ?
N4 C22 H22 118.6 . . ?
N4 C22 C23 122.8(9) . . ?
C23 C22 H22 118.6 . . ?
C10 C11 H11 120.9 . . ?
C12 C11 C10 118.2(7) . . ?
C12 C11 H11 120.9 . . ?
O4 C26 H26A 110.5 . . ?
O4 C26 H26B 110.5 . . ?
O4 C26 C27 106.3(7) . . ?
H26A C26 H26B 108.7 . . ?
C27 C26 H26A 110.5 . . ?
C27 C26 H26B 110.5 . . ?
N1 C1 C4 123.8(8) . . ?
N1 C1 H1 118.1 . . ?
C4 C1 H1 118.1 . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.2(8) . . ?
C18 C17 H17 120.9 . . ?
C22 C23 H23 120.8 . . ?
C22 C23 C25 118.5(8) . . ?
C25 C23 H23 120.8 . . ?
O4 C25 C23 125.9(8) . . ?
O4 C25 C24 114.4(8) . . ?
C24 C25 C23 119.7(9) . . ?
C25 C24 H24 121.0 . . ?
C25 C24 C21 118.0(9) . . ?
C21 C24 H24 121.0 . . ?
N3 C19 H19 118.4 . . ?
N3 C19 C20 123.1(8) . . ?
C20 C19 H19 118.4 . . ?
N5 C38 C37 123.1(9) . . ?
N5 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
N4 C21 C24 123.6(8) . . ?
N4 C21 H21 118.2 . . ?
C24 C21 H21 118.2 . . ?
N5 C39 H39 117.9 . . ?
N5 C39 C40 124.2(10) . . ?
C40 C39 H39 117.9 . . ?
C26 C27 C29 105.9(7) . . ?
C35 C27 C26 109.3(7) . . ?
C35 C27 C29 109.4(7) . . ?
C28 C27 C26 110.4(7) . . ?
C28 C27 C29 112.3(8) . . ?
C28 C27 C35 109.4(8) . . ?
C37 C36 O6 123.7(9) . . ?
C40 C36 O6 114.8(9) . . ?
C40 C36 C37 121.4(9) . . ?
N3 C18 C17 123.7(8) . . ?
N3 C18 H18 118.2 . . ?
C17 C18 H18 118.2 . . ?
O5 C29 C27 108.7(7) . . ?
O5 C29 H29A 109.9 . . ?
O5 C29 H29B 109.9 . . ?
C27 C29 H29A 109.9 . . ?
C27 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C39 C40 C36 117.6(10) . . ?
C39 C40 H40 121.2 . . ?
C36 C40 H40 121.2 . . ?
C16 C20 H20 120.3 . . ?
C19 C20 C16 119.4(8) . . ?
C19 C20 H20 120.3 . . ?
N7 C42 C41 176.5(10) . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C30 C34 H34 121.3 . . ?
C30 C34 C33 117.4(8) . . ?
C33 C34 H34 121.3 . . ?
O6 C35 C27 108.2(8) . . ?
O6 C35 H35A 110.1 . . ?
O6 C35 H35B 110.1 . . ?
C27 C35 H35A 110.1 . . ?
C27 C35 H35B 110.1 . . ?
H35A C35 H35B 108.4 . . ?
N6 C33 C34 123.5(9) . . ?
N6 C33 H33 118.3 . . ?
C34 C33 H33 118.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C44 C43 175.8(16) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_190927-6
_database_code_depnum_ccdc_archive 'CCDC 1919906'
loop_
_audit_author_name
_audit_author_address
'JY T'
;FJIRSM
China
;
_audit_update_record             
;
2020-08-01 deposited with the CCDC.	2020-08-11 downloaded from the CCDC.
;
_audit_creation_date             2020-08-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H42 Br6 N6 O6 Zn3, 4(C4 H8 O2)'
_chemical_formula_sum            'C56 H74 Br6 N6 O14 Zn3'
_chemical_formula_weight         1730.78
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Zn Br'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0150 0.0070 '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'
Br Br -0.9520 1.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0250 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0410 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -2.8160 0.5450 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   16.3631(3)
_cell_length_b                   13.1544(2)
_cell_length_c                   30.7790(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6625.08(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35348
_cell_measurement_temperature    100.0(7)
_cell_measurement_theta_max      59.1330
_cell_measurement_theta_min      2.4720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.051
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1193
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            246534
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         56.909
_diffrn_reflns_theta_min         2.496
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(7)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  79.00   0.38    0.15    --   32.49 -97.00   3.00  250
  2  ω     20.00 110.06   0.38    0.60    --   80.28-125.00 -30.00  237
  3  ω      1.00 104.36   0.38    0.60    --   80.28 -77.00  90.00  272
  4  ω     43.00 157.00   0.38    0.60    --   80.28  74.00 105.86  300
  5  ω     87.00 163.00   0.38    0.60    --   80.28  97.00 111.00  200
  6  ω     45.00 113.02   0.38    0.15    --   32.49 179.00  30.00  179
  7  ω     42.00 158.28   0.38    0.60    --   80.28  77.00  90.00  306
  8  ω     42.00 158.28   0.38    0.60    --   80.28  77.00   0.00  306
  9  ω     40.00 159.70   0.38    0.60    --   80.28  81.00 -75.15  315
 10  ω     42.00 158.28   0.38    0.60    --   80.28  77.00-120.00  306
 11  ω     42.00 158.28   0.38    0.60    --   80.28  77.00-180.00  306
 12  ω     42.00 158.28   0.38    0.60    --   80.28  77.00 -90.00  306
 13  ω     40.00 159.70   0.38    0.60    --   80.28  81.00  46.57  315
 14  ω     42.00 158.28   0.38    0.60    --   80.28  77.00 -60.00  306
 15  ω     42.00 158.28   0.38    0.60    --   80.28  77.00   0.00  306
 16  ω     42.00 158.28   0.38    0.60    --   80.28  77.00  30.00  306
 17  ω     42.00 158.28   0.38    0.60    --   80.28  77.00-150.00  306
 18  ω     42.00 158.28   0.38    0.60    --   80.28  77.00  60.00  306
 19  ω     42.00 158.28   0.38    0.60    --   80.28  77.00 -30.00  306
 20  ω     42.00 158.28   0.38    0.60    --   80.28  77.00 150.00  306
 21  ω     42.00 158.28   0.38    0.60    --   80.28  77.00 120.00  306
 22  ω      5.00  70.36   0.38    0.60    --   80.28 -61.00-180.00  172
 23  ω     -8.00  80.16   0.38    0.15    --   32.49 -99.00-180.00  232
 24  ω     -5.00 104.06   0.38    0.60    --   80.28 -97.00   3.00  287
 25  ω     -5.00 113.18   0.38    0.15    --   32.49  38.00 120.00  311
 26  ω     -8.00  80.16   0.38    0.15    --   32.49 -99.00 -90.00  232
 27  ω    -71.00  -7.92   0.38    0.60    --  -82.78  61.00-150.00  166
 28  ω    -71.00  -7.92   0.38    0.60    --  -82.78  61.00 -30.00  166
 29  ω    -83.00  16.18   0.38    0.15    --  -34.99  97.00 111.00  261
 30  ω   -105.00  -1.26   0.38    0.60    --  -82.78  97.00 111.00  273
 31  ω   -112.00  -5.98   0.38    0.15    --  -34.99 -57.00 -60.00  279
 32  ω   -114.00   2.28   0.38    0.15    --  -34.99 -77.00 120.00  306
 33  ω   -114.00   2.28   0.38    0.15    --  -34.99 -77.00 150.00  306
 34  ω   -114.00   2.28   0.38    0.15    --  -34.99 -77.00   0.00  306
 35  ω   -112.00  -5.98   0.38    0.15    --  -34.99 -57.00-150.00  279
 36  ω   -114.00   2.28   0.38    0.15    --  -34.99 -77.00  30.00  306
 37  ω   -114.00   2.28   0.38    0.15    --  -34.99 -77.00 -90.00  306
 38  ω   -114.00   2.28   0.38    0.15    --  -34.99 -77.00-150.00  306
 39  ω   -114.00   2.28   0.38    0.15    --  -34.99 -77.00-120.00  306
 40  ω   -112.00  -5.98   0.38    0.15    --  -34.99 -57.00 120.00  279
 41  ω   -112.00  -5.98   0.38    0.15    --  -34.99 -57.00   0.00  279
 42  ω   -112.00  -5.98   0.38    0.15    --  -34.99 -57.00 150.00  279
 43  ω   -125.00  46.76   0.38    0.15    --  -34.99   0.00-120.00  452
 44  ω   -112.00 -20.80   0.38    0.60    --  -82.78 125.00-150.00  240
 45  ω   -125.00  46.76   0.38    0.15    --  -34.99   0.00-180.00  452
 46  ω   -125.00  46.76   0.38    0.15    --  -34.99   0.00-150.00  452
 47  ω   -163.00 -43.68   0.38    0.60    --  -82.78 -80.00 -87.44  314
 48  ω   -162.00 -45.72   0.38    0.60    --  -82.78 -77.00  30.00  306
 49  ω   -167.00 -88.34   0.38    0.60    --  -82.78 -97.00   3.00  207
 50  ω   -163.00 -43.68   0.38    0.60    --  -82.78 -80.00-148.94  314
 51  ω   -164.00 -43.92   0.38    0.60    --  -82.78 -81.00  55.69  316
 52  ω   -163.00 -43.68   0.38    0.60    --  -82.78 -80.00 171.12  314
 53  ω   -163.00 -43.68   0.38    0.60    --  -82.78 -80.00 171.12  314
 54  ω   -163.00 -44.82   0.38    0.60    --  -82.78 -79.00-134.23  311
;
_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      0.0217710000
_diffrn_orient_matrix_UB_12      0.0830665000
_diffrn_orient_matrix_UB_13      -0.0222743000
_diffrn_orient_matrix_UB_21      -0.0422646000
_diffrn_orient_matrix_UB_22      -0.0334836000
_diffrn_orient_matrix_UB_23      -0.0344209000
_diffrn_orient_matrix_UB_31      -0.0666473000
_diffrn_orient_matrix_UB_32      0.0484206000
_diffrn_orient_matrix_UB_33      0.0145165000
_diffrn_oxdiff_digest_frames     
;
015732b556b62bbecb319e113184e031a81567563c4
;
_diffrn_oxdiff_digest_hkl        
;
0129231b9ca5494dd7226873fc6ec462c84225
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                11582
_reflns_number_total             13525
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.930
_refine_diff_density_min         -1.775
_refine_diff_density_rms         0.201
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.50(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         13525
_refine_ls_number_restraints     1060
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.1073
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+188.7820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2277
_refine_ls_wR_factor_ref         0.2351
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.50(14)
 0.50(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 O5-C29 = O5-C28 = O6-C35 = O6-C36 = O4-C26 = O4-C23 = O12-C46 = O12-C47 = O11-
 C47 = O11-C48 = O13-C43 = O13-C44 = O14-C44 = O14-C41 = O3-C16 = O3-C15 = O9-
 C50 = O9-C49 = O10-C49 = O10-C52 = O1-C6 = O1-C3 = O2-C8 = O2-C9 = C53-O7 =
 C55-O8
 1.44 with sigma of 0.01
 C28-C27 = C35-C27 = C26-C27 = C34-C27 = C46-C45 = C48-C45 = C43-C42 = C41-C42
 = C7-C6 = C7-C8 = C7-C15 = C7-C14 = C51-C50 = C52-C51
 1.53 with sigma of 0.01
 C9-O2
 1.44 with sigma of 0.01
 O3-C16
 1.44 with sigma of 0.01
 C55-O8 = C53-O7
 1.44 with sigma of 0.01
 C56-O8 = O7-C56
 1.44 with sigma of 0.01
 O9-C50 = O9-C49 = O10-C49 = O10-C52
 1.44 with sigma of 0.01
 O9-C49
 1.44 with sigma of 0.01
 O12-C46 = O12-C47 = O11-C47 = O11-C48
 1.45 with sigma of 0.01
 C46-C45 = C48-C45
 1.53 with sigma of 0.01
 O14-C41 = O14-C44 = O13-C44 = O13-C43
 1.44 with sigma of 0.01
 C42-C41 = C43-C42
 1.53 with sigma of 0.01
 C54-C53 = C54-C55
 1.53 with sigma of 0.01
 O8-C56 = O8-C55
 1.44 with sigma of 0.01
 O8-C56
 1.44 with sigma of 0.01
 O7-C53
 1.44 with sigma of 0.01
 O7-C53 = O7-C56 = O8-C55 = O8-C56
 1.44 with sigma of 0.01
 O8-C55 = O8-C56 = O7-C56 = O7-C53
 1.44 with sigma of 0.01
 O8-C56 = O7-C56 = O7-C53
 1.44 with sigma of 0.01
 O7-C53 = O7-C56 = O8-C56
 1.44 with sigma of 0.01
 C55-C54 = C54-C53
 1.53 with sigma of 0.01
 Zn1_$1-N2
 2.1 with sigma of 0.04
 C9-C8
 2.65 with sigma of 0.08
 O2-C7
 2.6 with sigma of 0.08
 C7-O3
 2.7 with sigma of 0.08
 O3-C7
 2.8 with sigma of 0.08
 C53-C56
 2.5 with sigma of 0.08
 C49-C50
 2.65 with sigma of 0.08
 O9-C51
 2.65 with sigma of 0.08
 C50-C52
 2.65 with sigma of 0.08
 C51-O10
 2.65 with sigma of 0.08
 C52-C49
 2.65 with sigma of 0.08
 C47-C48
 2.7 with sigma of 0.08
 O11-C45
 2.6 with sigma of 0.08
 C45-O12
 2.55 with sigma of 0.08
 C46-C47
 2.8 with sigma of 0.08
 C47-C46
 2.9 with sigma of 0.08
 O12-O11
 2.7 with sigma of 0.08
 C53-C55
 2.7 with sigma of 0.08
 C54-O8
 2.7 with sigma of 0.08
 O8-C54
 2.8 with sigma of 0.08
 C55-C56
 2.8 with sigma of 0.08
 C56-C55
 2.9 with sigma of 0.08
 O8-O7
 2.8 with sigma of 0.08
 C48-C46
 2.8 with sigma of 0.08
 O9-O10
 2.8 with sigma of 0.08
 O11-O12
 2.95 with sigma of 0.08
 O14-C42
 2.7 with sigma of 0.08
 C42-O13
 2.5 with sigma of 0.08
 C43-C44
 2.7 with sigma of 0.08
 O13-O14
 2.9 with sigma of 0.08
 C44-C41
 2.7 with sigma of 0.08
4. Rigid bond restraints
 N6, C36, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O13, O14, C44, C42, C41, C43
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N5, C32, C33, C29, C30, C31, O5
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N6, C38, C37, C36, C40, C39, O6
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N3, C16, O3, C15, C12, N2, C11, C10, C9, C13, C8, O2, C6, C20, C14, C19, C17,
 C7, C18, Br1, Br2, Zn1, O1, C4, C5, C2, N1, C1, C3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O7, O8, C53, C55, C56, C54
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 O9, O10, C50, C49, C51, C52
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
C54 \\sim C48 \\sim C43 \\sim C18 \\sim C30 \\sim C56 \\sim C7 \\sim C23 \\sim
C41 \\sim C16 \\sim C27 \\sim C20 \\sim C1 \\sim O3 \\sim O12 \\sim C2 \\sim
O11 \\sim O8 \\sim C51 \\sim C33 \\sim C11 \\sim C14 \\sim O6 \\sim C49 \\sim
C39 \\sim C13 \\sim N1 \\sim C47 \\sim C53 \\sim O14 \\sim C4 \\sim O13 \\sim
C45 \\sim C8 \\sim C5 \\sim C52 \\sim C36 \\sim C44 \\sim C42 \\sim O2 \\sim C6
\\sim C25 \\sim C50 \\sim C10 \\sim O10 \\sim N4 \\sim C34 \\sim C40 \\sim O7
\\sim C24 \\sim C31 \\sim N2 \\sim C12 \\sim C32 \\sim C22 \\sim C26 \\sim C17
\\sim C55 \\sim C9 \\sim C46 \\sim C37 \\sim C15 \\sim C29 \\sim C38 \\sim C19
\\sim C3 \\sim C35 \\sim C28 \\sim C21 \\sim N3 \\sim O9 \\sim N6 \\sim Br5
\\sim Br6 \\sim Br1 \\sim Br4 \\sim Zn2 \\sim O1 \\sim O5 \\sim N5 \\sim Br2
\\sim Br3 \\sim Zn3 \\sim Zn1 \\sim O4: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
N6 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
C28 \\sim O5 \\sim C29: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
O13 \\sim O14 \\sim C44 \\sim C42 \\sim C41 \\sim C43: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
Zn3: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
N5 \\sim C32 \\sim C33 \\sim C29 \\sim C30 \\sim C31 \\sim O5: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
N6 \\sim C38 \\sim C37 \\sim C36 \\sim C40 \\sim C39 \\sim O6: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
N3 \\sim C16 \\sim O3 \\sim C15 \\sim C12 \\sim N2 \\sim C11 \\sim C10 \\sim C9
\\sim C13 \\sim C8 \\sim O2 \\sim C20 \\sim C14 \\sim C19 \\sim C17 \\sim C7
\\sim C18 \\sim O1 \\sim C4 \\sim C6 \\sim C5 \\sim C2 \\sim N1 \\sim C1 \\sim
C3 \\sim Br1 \\sim Br2 \\sim Zn1: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
O7 \\sim O8 \\sim C53 \\sim C55 \\sim C56 \\sim C54: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
O9 \\sim O10 \\sim C50 \\sim C49 \\sim C51 \\sim C52: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O5) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.01
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Br5) \\sim Ueq, Uanis(Zn3) \\sim Ueq, Uanis(Br6) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(Br5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(N6) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(O6) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C20) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(Br1) \\sim Ueq, Uanis(Br2) \\sim Ueq,
Uanis(Zn1) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C2) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
Uanis(O7) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.01
Uanis(O9) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C49)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.02 and
sigma for terminal atoms of 0.01
6.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C8(H8A,H8B), C50(H50A,H50B), C53(H53A,H53B), C6(H6A,H6B),
 C47(H47A,H47B), C45(H45A,H45B), C46(H46A,H46B), C49(H49A,H49B), C51(H51A,H51B),
  C35(H35A,H35B), C52(H52A,H52B), C44(H44A,H44B), C28(H28A,H28B), C42(H42A,
 H42B), C26(H26A,H26B), C41(H41A,H41B), C55(H55A,H55B), C56(H56A,H56B),
 C43(H43A,H43B), C54(H54A,H54B), C48(H48A,H48B)
6.b Aromatic/amide H refined with riding coordinates:
 C32(H32), C33(H33), C30(H30), C31(H31), C38(H38), C37(H37), C40(H40),
 C39(H39), C21(H21), C25(H25), C24(H24), C22(H22), C12(H12), C11(H11), C10(H10),
  C13(H13), C4(H4), C20(H20), C5(H5), C19(H19), C2(H2), C1(H1), C17(H17),
 C18(H18)
6.c Fitted hexagon refined as free rotating group:
 N5(C32,C33,C29,C30,C31), N6(C38,C37,C36,C40,C39), C21(N4,C25,C24,C23,C22),
 C12(N2,C11,C10,C9,C13)
6.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C34(H34A,H34B,H34C)
;
_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
Br1 Br -0.14304(19) -0.08896(19) 0.31208(14) 0.0540(8) Uani 1 1 d . U . . .
Br4 Br 0.35349(17) 0.9599(2) 0.46776(14) 0.0592(9) Uani 1 1 d . U . . .
Br5 Br 1.1105(2) 0.5748(3) 0.55588(13) 0.0633(9) Uani 1 1 d . U . . .
Br2 Br -0.10756(18) -0.07375(19) 0.44613(14) 0.0534(8) Uani 1 1 d . U . . .
Zn1 Zn -0.0755(2) -0.0258(3) 0.37423(18) 0.0485(10) Uani 1 1 d D U . . .
Br3 Br 0.1465(3) 0.9602(3) 0.53378(11) 0.0678(10) Uani 1 1 d . U . . .
Br6 Br 1.1484(2) 0.5886(3) 0.68963(13) 0.0604(8) Uani 1 1 d . U . . .
Zn2 Zn 0.2509(4) 0.8577(2) 0.5012(2) 0.0518(7) Uani 1 1 d . U . . .
Zn3 Zn 1.0756(3) 0.5284(4) 0.62685(17) 0.0561(11) Uani 1 1 d . U . . .
N5 N 0.9537(7) 0.5489(13) 0.6357(6) 0.050(3) Uani 1 1 d . U . . .
C32 C 0.8999(10) 0.5161(14) 0.6037(5) 0.053(3) Uani 1 1 d G U . . .
H32 H 0.919953 0.488405 0.578035 0.064 Uiso 1 1 calc R . . . .
C33 C 0.8161(9) 0.5248(15) 0.6101(6) 0.053(3) Uani 1 1 d G U . . .
H33 H 0.780068 0.502912 0.588645 0.064 Uiso 1 1 calc R . . . .
C29 C 0.7861(7) 0.5663(16) 0.6484(7) 0.054(3) Uani 1 1 d DG U . . .
C30 C 0.8399(10) 0.5990(14) 0.6804(5) 0.052(3) Uani 1 1 d G U . . .
H30 H 0.819887 0.626755 0.706098 0.063 Uiso 1 1 calc R . . . .
C31 C 0.9238(9) 0.5903(13) 0.6741(5) 0.051(3) Uani 1 1 d G U . . .
H31 H 0.959772 0.612249 0.695488 0.061 Uiso 1 1 calc R . . . .
O1 O -0.0874(11) 0.4413(11) 0.3536(6) 0.047(3) Uani 1 1 d D U . . .
O5 O 0.7021(9) 0.5856(14) 0.6456(6) 0.054(3) Uani 1 1 d D U . . .
O4 O 0.4566(10) 0.6416(15) 0.6425(6) 0.055(3) Uani 1 1 d D U . . .
N6 N 0.5771(12) 0.1227(9) 0.6299(7) 0.053(3) Uani 1 1 d . U . . .
C38 C 0.6229(11) 0.1849(13) 0.6027(6) 0.054(3) Uani 1 1 d G U . . .
H38 H 0.653746 0.156441 0.580404 0.064 Uiso 1 1 calc R . . . .
C37 C 0.6224(12) 0.2896(12) 0.6087(6) 0.054(3) Uani 1 1 d G U . . .
H37 H 0.652968 0.331239 0.590423 0.065 Uiso 1 1 calc R . . . .
C36 C 0.5762(13) 0.3322(9) 0.6419(7) 0.054(3) Uani 1 1 d DG U . . .
C40 C 0.5305(12) 0.2700(13) 0.6692(6) 0.055(3) Uani 1 1 d G U . . .
H40 H 0.499602 0.298494 0.691422 0.066 Uiso 1 1 calc R . . . .
C39 C 0.5310(11) 0.1653(12) 0.6632(6) 0.054(3) Uani 1 1 d G U . . .
H39 H 0.500378 0.123694 0.681404 0.065 Uiso 1 1 calc R . . . .
O9 O 0.1440(12) 0.1674(14) 0.3082(6) 0.053(3) Uani 1 1 d D U . . .
N3 N 0.1825(13) 0.7730(16) 0.4578(7) 0.046(3) Uani 1 1 d . U . . .
C21 C 0.4007(10) 0.7679(14) 0.5396(6) 0.054(4) Uani 1 1 d . U . . .
H21 H 0.425918 0.796245 0.515449 0.065 Uiso 1 1 calc R . . . .
N4 N 0.3160(10) 0.7703(13) 0.5434(6) 0.053(4) Uani 1 1 d G U . . .
C25 C 0.2783(8) 0.7279(15) 0.5796(7) 0.055(4) Uani 1 1 d G U . . .
H25 H 0.221657 0.729574 0.582085 0.066 Uiso 1 1 calc R . . . .
C24 C 0.3252(11) 0.6831(15) 0.6120(5) 0.055(4) Uani 1 1 d G U . . .
H24 H 0.299899 0.654681 0.636186 0.066 Uiso 1 1 calc R . . . .
C23 C 0.4098(11) 0.6806(15) 0.6082(6) 0.054(3) Uani 1 1 d DG U . . .
C22 C 0.4475(8) 0.7230(16) 0.5721(7) 0.055(4) Uani 1 1 d G U . . .
H22 H 0.504162 0.721349 0.569549 0.066 Uiso 1 1 calc R . . . .
C16 C 0.0878(14) 0.6842(19) 0.3961(7) 0.046(3) Uani 1 1 d D U . . .
O3 O 0.0477(10) 0.6372(14) 0.3604(6) 0.045(3) Uani 1 1 d D U . . .
C27 C 0.5718(13) 0.6023(16) 0.6823(8) 0.053(3) Uani 1 1 d D U . . .
O10 O 0.2231(13) 0.2653(13) 0.2626(7) 0.055(3) Uani 1 1 d D U . . .
O11 O 0.2924(16) 0.3176(17) 0.5555(9) 0.082(5) Uani 1 1 d D U . . .
C15 C -0.0406(11) 0.644(2) 0.3592(8) 0.043(3) Uani 1 1 d D U . . .
H15A H -0.056401 0.715438 0.359512 0.052 Uiso 1 1 calc R . . . .
H15B H -0.063070 0.612357 0.384894 0.052 Uiso 1 1 calc R . . . .
C12 C -0.4225(9) 0.5968(13) 0.3266(5) 0.046(3) Uani 1 1 d . U . . .
H12 H -0.455975 0.620478 0.304338 0.056 Uiso 1 1 calc R . . . .
N2 N -0.4569(6) 0.5514(13) 0.3630(6) 0.046(3) Uani 1 1 d DG U . . .
C11 C -0.4068(9) 0.5161(13) 0.3963(5) 0.046(3) Uani 1 1 d G U . . .
H11 H -0.429820 0.485703 0.420671 0.055 Uiso 1 1 calc R . . . .
C10 C -0.3225(9) 0.5262(14) 0.3931(5) 0.045(3) Uani 1 1 d G U . . .
H10 H -0.289048 0.502538 0.415288 0.054 Uiso 1 1 calc R . . . .
C9 C -0.2882(6) 0.5716(14) 0.3566(6) 0.044(3) Uani 1 1 d DG U . . .
C13 C -0.3382(9) 0.6069(13) 0.3234(5) 0.046(3) Uani 1 1 d G U . . .
H13 H -0.315202 0.637314 0.298955 0.055 Uiso 1 1 calc R . . . .
O12 O 0.4329(15) 0.2517(18) 0.5483(10) 0.084(5) Uani 1 1 d D U . . .
C8 C -0.1668(12) 0.6190(17) 0.3157(7) 0.043(3) Uani 1 1 d D U . . .
H8A H -0.190188 0.594307 0.288712 0.052 Uiso 1 1 calc R . . . .
H8B H -0.175342 0.691798 0.317574 0.052 Uiso 1 1 calc R . . . .
O7 O -0.2983(11) 0.1841(13) 0.4428(8) 0.059(3) Uani 1 1 d D U . . .
C50 C 0.1692(17) 0.2149(16) 0.3482(7) 0.053(3) Uani 1 1 d D U . . .
H50A H 0.215333 0.178994 0.360688 0.063 Uiso 1 1 calc R . . . .
H50B H 0.124803 0.215026 0.369018 0.063 Uiso 1 1 calc R . . . .
C4 C -0.0370(16) 0.2757(17) 0.3311(9) 0.045(3) Uani 1 1 d . U . . .
H4 H -0.011283 0.303133 0.306869 0.054 Uiso 1 1 calc R . . . .
O8 O -0.4217(10) 0.2532(14) 0.4555(8) 0.060(3) Uani 1 1 d D U . . .
C53 C -0.3235(13) 0.0823(15) 0.4536(13) 0.059(4) Uani 1 1 d D U . . .
H53A H -0.316028 0.070238 0.484441 0.071 Uiso 1 1 calc R . . . .
H53B H -0.290834 0.033382 0.437696 0.071 Uiso 1 1 calc R . . . .
O2 O -0.2024(7) 0.5677(12) 0.3525(6) 0.043(3) Uani 1 1 d D U . . .
O6 O 0.5772(12) 0.4393(11) 0.6429(6) 0.054(3) Uani 1 1 d D U . . .
C6 C -0.0435(16) 0.4837(15) 0.3173(8) 0.048(3) Uani 1 1 d D U . . .
H6A H -0.056960 0.449694 0.290320 0.058 Uiso 1 1 calc R . . . .
H6B H 0.015177 0.481517 0.321866 0.058 Uiso 1 1 calc R . . . .
C20 C 0.1699(15) 0.681(2) 0.3918(9) 0.047(3) Uani 1 1 d . U . . .
H20 H 0.195091 0.648751 0.368473 0.056 Uiso 1 1 calc R . . . .
O13 O 0.3567(16) 0.1679(19) 0.6903(9) 0.082(5) Uani 1 1 d D U . . .
C47 C 0.3470(15) 0.241(2) 0.5383(12) 0.083(5) Uani 1 1 d D U . . .
H47A H 0.341147 0.240482 0.506965 0.099 Uiso 1 1 calc R . . . .
H47B H 0.328989 0.175491 0.548940 0.099 Uiso 1 1 calc R . . . .
C45 C 0.4133(19) 0.432(2) 0.5546(14) 0.082(5) Uani 1 1 d D U . . .
H45A H 0.430444 0.496434 0.542251 0.098 Uiso 1 1 calc R . . . .
H45B H 0.421997 0.435813 0.585718 0.098 Uiso 1 1 calc R . . . .
C14 C -0.0405(17) 0.643(2) 0.2777(8) 0.045(4) Uani 1 1 d D U . . .
H14A H -0.050666 0.714972 0.278545 0.068 Uiso 1 1 calc GR . . . .
H14B H -0.065807 0.614567 0.252314 0.068 Uiso 1 1 calc GR . . . .
H14C H 0.017291 0.631083 0.276661 0.068 Uiso 1 1 calc GR . . . .
C46 C 0.468(2) 0.3484(19) 0.5363(14) 0.083(5) Uani 1 1 d D U . . .
H46A H 0.471796 0.354007 0.504931 0.100 Uiso 1 1 calc R . . . .
H46B H 0.523033 0.354386 0.548223 0.100 Uiso 1 1 calc R . . . .
C5 C -0.0347(16) 0.1746(17) 0.3399(9) 0.045(3) Uani 1 1 d . U . . .
H5 H -0.003467 0.133512 0.321822 0.054 Uiso 1 1 calc R . . . .
O14 O 0.2849(17) 0.2724(17) 0.7394(9) 0.082(5) Uani 1 1 d D U . . .
C19 C 0.2134(15) 0.727(2) 0.4239(8) 0.048(3) Uani 1 1 d . U . . .
H19 H 0.270026 0.726604 0.421427 0.057 Uiso 1 1 calc R . . . .
C49 C 0.2051(17) 0.1624(14) 0.2748(9) 0.054(3) Uani 1 1 d D U . . .
H49A H 0.184797 0.124569 0.250031 0.065 Uiso 1 1 calc R . . . .
H49B H 0.253847 0.128982 0.285653 0.065 Uiso 1 1 calc R . . . .
C2 C -0.1164(16) 0.2933(17) 0.3950(9) 0.045(3) Uani 1 1 d . U . . .
H2 H -0.142056 0.332864 0.415976 0.054 Uiso 1 1 calc R . . . .
C34 C 0.5319(18) 0.650(2) 0.7228(9) 0.054(5) Uani 1 1 d D U . . .
H34A H 0.473517 0.648268 0.719743 0.082 Uiso 1 1 calc GR . . . .
H34B H 0.549817 0.718900 0.725870 0.082 Uiso 1 1 calc GR . . . .
H34C H 0.547426 0.611776 0.748152 0.082 Uiso 1 1 calc GR . . . .
C51 C 0.1935(17) 0.3244(17) 0.3362(9) 0.054(4) Uani 1 1 d D U . . .
H51A H 0.144393 0.363026 0.330025 0.065 Uiso 1 1 calc R . . . .
H51B H 0.220020 0.355601 0.361075 0.065 Uiso 1 1 calc R . . . .
N1 N -0.0730(14) 0.1317(13) 0.3717(8) 0.044(3) Uani 1 1 d . U . . .
C1 C -0.1145(15) 0.1937(16) 0.3979(9) 0.044(3) Uani 1 1 d . U . . .
H1 H -0.144714 0.163997 0.420132 0.053 Uiso 1 1 calc R . . . .
C3 C -0.0796(16) 0.3358(13) 0.3603(9) 0.047(3) Uani 1 1 d D U . . .
C35 C 0.5553(16) 0.4874(17) 0.6832(8) 0.054(3) Uani 1 1 d D U . . .
H35A H 0.586307 0.456758 0.706662 0.065 Uiso 1 1 calc R . . . .
H35B H 0.497735 0.475742 0.688935 0.065 Uiso 1 1 calc R . . . .
C52 C 0.2507(16) 0.331(2) 0.2972(8) 0.055(4) Uani 1 1 d D U . . .
H52A H 0.252771 0.400495 0.286815 0.066 Uiso 1 1 calc R . . . .
H52B H 0.305421 0.311241 0.305879 0.066 Uiso 1 1 calc R . . . .
C44 C 0.296(2) 0.1701(19) 0.7243(11) 0.081(5) Uani 1 1 d D U . . .
H44A H 0.314197 0.127343 0.748180 0.098 Uiso 1 1 calc R . . . .
H44B H 0.245132 0.143422 0.713403 0.098 Uiso 1 1 calc R . . . .
C28 C 0.6647(12) 0.605(2) 0.6871(7) 0.051(3) Uani 1 1 d D U . . .
H28A H 0.681801 0.670465 0.697930 0.062 Uiso 1 1 calc R . . . .
H28B H 0.681905 0.553223 0.707770 0.062 Uiso 1 1 calc R . . . .
C42 C 0.307(2) 0.337(2) 0.6691(11) 0.081(5) Uani 1 1 d D U . . .
H42A H 0.285965 0.376757 0.645069 0.097 Uiso 1 1 calc R . . . .
H42B H 0.356289 0.369490 0.680051 0.097 Uiso 1 1 calc R . . . .
C26 C 0.5439(12) 0.653(2) 0.6399(9) 0.054(3) Uani 1 1 d D U . . .
H26A H 0.559751 0.723567 0.638859 0.065 Uiso 1 1 calc R . . . .
H26B H 0.565819 0.617615 0.614762 0.065 Uiso 1 1 calc R . . . .
C41 C 0.243(2) 0.326(3) 0.7049(10) 0.081(5) Uani 1 1 d D U . . .
H41A H 0.224579 0.391710 0.714769 0.098 Uiso 1 1 calc R . . . .
H41B H 0.196738 0.286894 0.694714 0.098 Uiso 1 1 calc R . . . .
C17 C 0.0516(15) 0.727(2) 0.4310(8) 0.046(3) Uani 1 1 d . U . . .
H17 H -0.004840 0.728256 0.434375 0.056 Uiso 1 1 calc R . . . .
C55 C -0.4556(14) 0.1558(14) 0.4671(11) 0.058(4) Uani 1 1 d D U . . .
H55A H -0.513759 0.155328 0.460908 0.070 Uiso 1 1 calc R . . . .
H55B H -0.448472 0.144278 0.498002 0.070 Uiso 1 1 calc R . . . .
C56 C -0.3382(10) 0.2578(19) 0.4701(9) 0.059(4) Uani 1 1 d D U . . .
H56A H -0.333748 0.239430 0.500513 0.071 Uiso 1 1 calc R . . . .
H56B H -0.315427 0.325114 0.465852 0.071 Uiso 1 1 calc R . . . .
C43 C 0.325(3) 0.228(2) 0.6548(10) 0.081(5) Uani 1 1 d D U . . .
H43A H 0.275118 0.196860 0.644098 0.097 Uiso 1 1 calc R . . . .
H43B H 0.364422 0.228434 0.631304 0.097 Uiso 1 1 calc R . . . .
C54 C -0.4137(12) 0.070(2) 0.4416(11) 0.058(4) Uani 1 1 d D U . . .
H54A H -0.434234 0.004379 0.450294 0.070 Uiso 1 1 calc R . . . .
H54B H -0.421827 0.078867 0.410580 0.070 Uiso 1 1 calc R . . . .
C48 C 0.322(2) 0.4192(19) 0.5463(14) 0.082(5) Uani 1 1 d D U . . .
H48A H 0.291975 0.467253 0.564203 0.098 Uiso 1 1 calc R . . . .
H48B H 0.310285 0.435279 0.516136 0.098 Uiso 1 1 calc R . . . .
C7 C -0.0764(12) 0.5931(15) 0.3185(7) 0.047(2) Uani 1 1 d D U . . .
C18 C 0.1028(15) 0.7678(19) 0.4606(8) 0.047(3) Uani 1 1 d . U . . .
H18 H 0.079105 0.794807 0.485520 0.057 Uiso 1 1 calc R . . . .


_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
Br1 Zn1 2.361(6) . ?
Br4 Zn2 2.384(6) . ?
Br5 Zn3 2.339(6) . ?
Br2 Zn1 2.360(7) . ?
Zn1 N2 2.00(10) 3 ?
Zn1 N1 2.073(18) . ?
Br3 Zn2 2.396(7) . ?
Br6 Zn3 2.404(6) . ?
Zn2 N3 2.07(2) . ?
Zn2 N4 2.035(14) . ?
Zn3 N5 2.031(13) . ?
Zn3 N6 1.991(13) 3 ?
N5 C32 1.3900 . ?
N5 C31 1.3900 . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 O5 1.400(12) . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
O1 C6 1.440(13) . ?
O1 C3 1.409(13) . ?
O5 C28 1.439(13) . ?
O4 C23 1.402(13) . ?
O4 C26 1.437(13) . ?
N6 C38 1.3900 . ?
N6 C39 1.3900 . ?
C38 H38 0.9300 . ?
C38 C37 1.3900 . ?
C37 H37 0.9300 . ?
C37 C36 1.3900 . ?
C36 C40 1.3900 . ?
C36 O6 1.409(12) . ?
C40 H40 0.9300 . ?
C40 C39 1.3900 . ?
C39 H39 0.9300 . ?
O9 C50 1.441(10) . ?
O9 C49 1.434(8) . ?
N3 C19 1.31(3) . ?
N3 C18 1.31(3) . ?
C21 H21 0.9300 . ?
C21 N4 1.3900 . ?
C21 C22 1.3900 . ?
N4 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C23 C22 1.3900 . ?
C22 H22 0.9300 . ?
C16 O3 1.422(10) . ?
C16 C20 1.35(3) . ?
C16 C17 1.35(3) . ?
O3 C15 1.448(13) . ?
C27 C34 1.540(14) . ?
C27 C35 1.536(14) . ?
C27 C28 1.527(13) . ?
C27 C26 1.533(14) . ?
O10 C49 1.436(10) . ?
O10 C52 1.441(10) . ?
O11 C47 1.445(10) . ?
O11 C48 1.447(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C7 1.538(13) . ?
C12 H12 0.9300 . ?
C12 N2 1.3900 . ?
C12 C13 1.3900 . ?
N2 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 C13 1.3900 . ?
C9 O2 1.409(9) . ?
C13 H13 0.9300 . ?
O12 C47 1.445(10) . ?
O12 C46 1.446(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 O2 1.442(13) . ?
C8 C7 1.520(13) . ?
O7 C53 1.440(6) . ?
O7 C56 1.439(6) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.538(13) . ?
C4 H4 0.9300 . ?
C4 C5 1.36(3) . ?
C4 C3 1.38(3) . ?
O8 C55 1.441(6) . ?
O8 C56 1.439(6) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C54 1.529(10) . ?
O6 C35 1.438(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C7 1.537(13) . ?
C20 H20 0.9300 . ?
C20 C19 1.36(3) . ?
O13 C44 1.436(10) . ?
O13 C43 1.443(10) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.530(10) . ?
C45 C48 1.530(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C7 1.534(13) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C5 H5 0.9300 . ?
C5 N1 1.29(3) . ?
O14 C44 1.438(10) . ?
O14 C41 1.442(10) . ?
C19 H19 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C2 H2 0.9300 . ?
C2 C1 1.31(3) . ?
C2 C3 1.35(3) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.526(14) . ?
N1 C1 1.33(3) . ?
C1 H1 0.9300 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C41 1.528(10) . ?
C42 C43 1.530(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C18 1.35(3) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C54 1.532(10) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C18 H18 0.9300 . ?

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
Br1 Zn1 Br2 124.2(2) . . ?
N2 Zn1 Br1 105(3) 3 . ?
N2 Zn1 Br2 109(3) 3 . ?
N2 Zn1 N1 98.2(18) 3 . ?
N1 Zn1 Br1 109.3(7) . . ?
N1 Zn1 Br2 107.9(7) . . ?
Br4 Zn2 Br3 111.41(14) . . ?
N3 Zn2 Br4 113.9(7) . . ?
N3 Zn2 Br3 100.8(7) . . ?
N4 Zn2 Br4 103.0(6) . . ?
N4 Zn2 Br3 115.1(6) . . ?
N4 Zn2 N3 113.1(6) . . ?
Br5 Zn3 Br6 123.0(2) . . ?
N5 Zn3 Br5 109.3(6) . . ?
N5 Zn3 Br6 109.6(6) . . ?
N6 Zn3 Br5 107.6(6) 3 . ?
N6 Zn3 Br6 106.5(7) 3 . ?
N6 Zn3 N5 98.0(8) 3 . ?
C32 N5 Zn3 119.1(10) . . ?
C32 N5 C31 120.0 . . ?
C31 N5 Zn3 120.8(10) . . ?
N5 C32 H32 120.0 . . ?
N5 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C29 C33 C32 120.0 . . ?
C29 C33 H33 120.0 . . ?
C33 C29 C30 120.0 . . ?
O5 C29 C33 111.3(15) . . ?
O5 C29 C30 127.6(15) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
N5 C31 H31 120.0 . . ?
C30 C31 N5 120.0 . . ?
C30 C31 H31 120.0 . . ?
C3 O1 C6 116.7(18) . . ?
C29 O5 C28 113.2(17) . . ?
C23 O4 C26 117.7(18) . . ?
C38 N6 Zn3 124.5(10) . 3_455 ?
C38 N6 C39 120.0 . . ?
C39 N6 Zn3 115.5(10) . 3_455 ?
N6 C38 H38 120.0 . . ?
C37 C38 N6 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 C40 120.0 . . ?
O6 C36 C37 114.3(15) . . ?
O6 C36 C40 125.5(15) . . ?
C36 C40 H40 120.0 . . ?
C36 C40 C39 120.0 . . ?
C39 C40 H40 120.0 . . ?
N6 C39 H39 120.0 . . ?
C40 C39 N6 120.0 . . ?
C40 C39 H39 120.0 . . ?
C49 O9 C50 116(2) . . ?
C19 N3 Zn2 123.6(17) . . ?
C19 N3 C18 115(2) . . ?
C18 N3 Zn2 121.6(18) . . ?
N4 C21 H21 120.0 . . ?
N4 C21 C22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 N4 Zn2 118.8(10) . . ?
C21 N4 C25 120.0 . . ?
C25 N4 Zn2 120.3(10) . . ?
N4 C25 H25 120.0 . . ?
N4 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
O4 C23 C24 119.4(15) . . ?
O4 C23 C22 120.5(15) . . ?
C24 C23 C22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
O3 C16 C17 127(2) . . ?
C20 C16 O3 112(2) . . ?
C20 C16 C17 121.8(19) . . ?
C16 O3 C15 116.8(18) . . ?
C35 C27 C34 108(2) . . ?
C35 C27 C28 101.1(17) . . ?
C28 C27 C34 109.7(19) . . ?
C26 C27 C34 113(2) . . ?
C26 C27 C35 113(2) . . ?
C26 C27 C28 111.7(19) . . ?
C49 O10 C52 116(2) . . ?
C47 O11 C48 111(3) . . ?
O3 C15 H15A 109.2 . . ?
O3 C15 H15B 109.2 . . ?
O3 C15 C7 111.9(16) . . ?
H15A C15 H15B 107.9 . . ?
C7 C15 H15A 109.2 . . ?
C7 C15 H15B 109.2 . . ?
N2 C12 H12 120.0 . . ?
N2 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 N2 Zn1 127.1(9) . 3_455 ?
C12 N2 C11 120.0 . . ?
C11 N2 Zn1 112.8(9) . 3_455 ?
N2 C11 H11 120.0 . . ?
C10 C11 N2 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 C13 120.0 . . ?
O2 C9 C10 117.3(13) . . ?
O2 C9 C13 122.2(13) . . ?
C12 C13 H13 120.0 . . ?
C9 C13 C12 120.0 . . ?
C9 C13 H13 120.0 . . ?
C46 O12 C47 115(2) . . ?
H8A C8 H8B 108.9 . . ?
O2 C8 H8A 110.9 . . ?
O2 C8 H8B 110.9 . . ?
C7 C8 H8A 110.9 . . ?
C7 C8 H8B 110.9 . . ?
C7 C8 O2 104.2(15) . . ?
C56 O7 C53 111(2) . . ?
O9 C50 H50A 110.5 . . ?
O9 C50 H50B 110.5 . . ?
O9 C50 C51 106.1(19) . . ?
H50A C50 H50B 108.7 . . ?
C51 C50 H50A 110.5 . . ?
C51 C50 H50B 110.5 . . ?
C5 C4 H4 121.8 . . ?
C5 C4 C3 116(2) . . ?
C3 C4 H4 121.8 . . ?
C56 O8 C55 109.0(18) . . ?
O7 C53 H53A 110.0 . . ?
O7 C53 H53B 110.0 . . ?
O7 C53 C54 108.4(19) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.0 . . ?
C54 C53 H53B 110.0 . . ?
C9 O2 C8 117.1(15) . . ?
C36 O6 C35 117.1(18) . . ?
O1 C6 H6A 111.8 . . ?
O1 C6 H6B 111.8 . . ?
O1 C6 C7 99.8(16) . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6A 111.8 . . ?
C7 C6 H6B 111.8 . . ?
C16 C20 H20 122.1 . . ?
C19 C20 C16 116(2) . . ?
C19 C20 H20 122.1 . . ?
C44 O13 C43 107(3) . . ?
O11 C47 O12 117(2) . . ?
O11 C47 H47A 108.0 . . ?
O11 C47 H47B 108.0 . . ?
O12 C47 H47A 108.0 . . ?
O12 C47 H47B 108.0 . . ?
H47A C47 H47B 107.2 . . ?
H45A C45 H45B 107.4 . . ?
C46 C45 H45A 108.3 . . ?
C46 C45 H45B 108.3 . . ?
C46 C45 C48 116(3) . . ?
C48 C45 H45A 108.3 . . ?
C48 C45 H45B 108.3 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
O12 C46 C45 108(2) . . ?
O12 C46 H46A 110.2 . . ?
O12 C46 H46B 110.2 . . ?
C45 C46 H46A 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
C4 C5 H5 117.8 . . ?
N1 C5 C4 124(2) . . ?
N1 C5 H5 117.8 . . ?
C44 O14 C41 106(3) . . ?
N3 C19 C20 126(2) . . ?
N3 C19 H19 117.2 . . ?
C20 C19 H19 117.2 . . ?
O9 C49 O10 106.7(18) . . ?
O9 C49 H49A 110.4 . . ?
O9 C49 H49B 110.4 . . ?
O10 C49 H49A 110.4 . . ?
O10 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C1 C2 H2 121.4 . . ?
C1 C2 C3 117(2) . . ?
C3 C2 H2 121.4 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C50 C51 H51A 108.9 . . ?
C50 C51 H51B 108.9 . . ?
H51A C51 H51B 107.7 . . ?
C52 C51 C50 114(2) . . ?
C52 C51 H51A 108.9 . . ?
C52 C51 H51B 108.9 . . ?
C5 N1 Zn1 118.4(16) . . ?
C5 N1 C1 115.9(19) . . ?
C1 N1 Zn1 125.4(17) . . ?
C2 C1 N1 125(2) . . ?
C2 C1 H1 117.3 . . ?
N1 C1 H1 117.3 . . ?
O1 C3 C4 121(2) . . ?
O1 C3 C2 119(2) . . ?
C2 C3 C4 120.1(17) . . ?
C27 C35 H35A 109.2 . . ?
C27 C35 H35B 109.2 . . ?
O6 C35 C27 111.9(18) . . ?
O6 C35 H35A 109.2 . . ?
O6 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
O10 C52 C51 111(2) . . ?
O10 C52 H52A 109.5 . . ?
O10 C52 H52B 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
O13 C44 O14 110(2) . . ?
O13 C44 H44A 109.6 . . ?
O13 C44 H44B 109.6 . . ?
O14 C44 H44A 109.6 . . ?
O14 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
O5 C28 C27 109.6(18) . . ?
O5 C28 H28A 109.8 . . ?
O5 C28 H28B 109.8 . . ?
C27 C28 H28A 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
H42A C42 H42B 108.9 . . ?
C41 C42 H42A 110.9 . . ?
C41 C42 H42B 110.9 . . ?
C43 C42 H42A 110.9 . . ?
C43 C42 H42B 110.9 . . ?
C43 C42 C41 104(3) . . ?
O4 C26 C27 101.9(16) . . ?
O4 C26 H26A 111.4 . . ?
O4 C26 H26B 111.4 . . ?
C27 C26 H26A 111.4 . . ?
C27 C26 H26B 111.4 . . ?
H26A C26 H26B 109.3 . . ?
O14 C41 C42 105(3) . . ?
O14 C41 H41A 110.8 . . ?
O14 C41 H41B 110.8 . . ?
C42 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
H41A C41 H41B 108.8 . . ?
C16 C17 H17 122.2 . . ?
C18 C17 C16 116(2) . . ?
C18 C17 H17 122.2 . . ?
O8 C55 H55A 109.5 . . ?
O8 C55 H55B 109.5 . . ?
O8 C55 C54 111(2) . . ?
H55A C55 H55B 108.1 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
O7 C56 H56A 111.2 . . ?
O7 C56 H56B 111.2 . . ?
O8 C56 O7 102.8(16) . . ?
O8 C56 H56A 111.2 . . ?
O8 C56 H56B 111.2 . . ?
H56A C56 H56B 109.1 . . ?
O13 C43 C42 111(2) . . ?
O13 C43 H43A 109.4 . . ?
O13 C43 H43B 109.4 . . ?
C42 C43 H43A 109.4 . . ?
C42 C43 H43B 109.4 . . ?
H43A C43 H43B 108.0 . . ?
C53 C54 C55 104(2) . . ?
C53 C54 H54A 111.1 . . ?
C53 C54 H54B 111.1 . . ?
C55 C54 H54A 111.1 . . ?
C55 C54 H54B 111.1 . . ?
H54A C54 H54B 109.0 . . ?
O11 C48 C45 113(3) . . ?
O11 C48 H48A 108.9 . . ?
O11 C48 H48B 108.9 . . ?
C45 C48 H48A 108.9 . . ?
C45 C48 H48B 108.9 . . ?
H48A C48 H48B 107.7 . . ?
C8 C7 C15 108.6(17) . . ?
C8 C7 C6 123.3(18) . . ?
C8 C7 C14 103.3(17) . . ?
C6 C7 C15 107.2(19) . . ?
C14 C7 C15 109.4(18) . . ?
C14 C7 C6 104.4(18) . . ?
N3 C18 C17 126(2) . . ?
N3 C18 H18 116.8 . . ?
C17 C18 H18 116.8 . . ?

_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 0.122 0.472 0.269 7.2 1.4 ?
2 0.378 -0.028 0.769 7.2 1.4 ?
3 0.622 0.028 0.269 7.2 1.3 ?
4 0.878 0.528 0.769 7.2 1.3 ?

_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 2.859
_oxdiff_exptl_absorpt_empirical_full_min 0.317
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.50(14)
2 0.50(14)

