# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 1846793'
loop_
_audit_author_name
_audit_author_address
'Lise-Marie Chamoreau'
;Sorbonne Universite - CNRS - IPCM UMR8232 
France
;
_audit_update_record             
;
2018-06-01 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C93 H109 Cl3 Mn2 N7 O7 Zn, 5(C H4O), Cl'
_chemical_formula_sum            'C98 H129 Cl4 Mn2 N7 O12 Zn'
_chemical_formula_weight         1914.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0026 0.0014 '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'
N N 0.0052 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0094 0.0053 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1354 0.1413 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3233 0.6549 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3172 1.2900 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.1647(2)
_cell_length_b                   15.3020(2)
_cell_length_c                   25.9901(4)
_cell_angle_alpha                88.1420(10)
_cell_angle_beta                 84.2230(10)
_cell_angle_gamma                66.4380(10)
_cell_volume                     5137.24(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    41182
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      31.81

_exptl_crystal_description       plate-like
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_F_000             2020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.535
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.66825
_diffrn_source                   synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            178582
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.481
_diffrn_reflns_theta_max         30.414
_diffrn_reflns_theta_full        23.638
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             34853
_reflns_number_gt                25877
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       
'CrysAlisPro, Agilent Technologies V 1.171.37.34'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies V 1.171.37.34'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies V 1.171.37.34'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1267P)²+1.1518P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         34853
_refine_ls_number_parameters     1246
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.2087
_refine_ls_wR_factor_gt          0.1850
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
Mn1 Mn 0.35132(3) 0.91424(2) 0.28696(2) 0.03777(8) Uani 1 1 d . . . . .
Mn2 Mn 0.71396(3) 0.63128(2) 0.14162(2) 0.04086(9) Uani 1 1 d . . . . .
Zn1 Zn 0.76239(2) 0.55643(2) 0.47150(2) 0.03647(7) Uani 1 1 d . . . . .
Cl1 Cl 0.47391(5) 0.90828(5) 0.21049(2) 0.05185(14) Uani 1 1 d . . . . .
Cl2 Cl 0.62202(4) 0.69477(3) 0.47472(2) 0.04276(12) Uani 1 1 d . . . . .
Cl3 Cl 0.82028(4) 0.49218(3) 0.39124(2) 0.03825(10) Uani 1 1 d . . . . .
N1 N 0.33968(15) 0.79735(12) 0.26266(6) 0.0370(3) Uani 1 1 d . . . . .
N2 N 0.45994(15) 0.82057(11) 0.32594(6) 0.0358(3) Uani 1 1 d . . . . .
N3 N 0.69700(15) 0.44686(12) 0.49942(7) 0.0379(4) Uani 1 1 d . . . . .
N4 N 0.82517(14) 0.50586(12) 0.54218(6) 0.0367(3) Uani 1 1 d . . . . .
N5 N 0.87458(14) 0.62906(11) 0.48365(6) 0.0357(3) Uani 1 1 d . . . . .
N6 N 0.73119(17) 0.60574(13) 0.21579(7) 0.0421(4) Uani 1 1 d . . . . .
N7 N 0.71449(15) 0.75559(12) 0.16022(6) 0.0365(3) Uani 1 1 d . . . . .
O1 O 0.23517(14) 0.99398(11) 0.25504(6) 0.0434(3) Uani 1 1 d . . . . .
O2 O 0.35993(12) 1.01589(10) 0.32252(6) 0.0388(3) Uani 1 1 d . . . . .
O3 O 0.71291(16) 0.51108(12) 0.13135(7) 0.0492(4) Uani 1 1 d . . . . .
O4 O 0.70752(16) 0.66344(12) 0.07153(6) 0.0469(4) Uani 1 1 d . . . . .
O5 O 0.23296(17) 0.88750(15) 0.35832(8) 0.0558(4) Uani 1 1 d . . . . .
H5A H 0.1846 0.8714 0.3458 0.084 Uiso 1 1 d R U . . .
O6 O 0.53891(17) 0.70370(15) 0.16091(8) 0.0582(5) Uani 1 1 d . . . . .
H6A H 0.5034 0.6873 0.1444 0.087 Uiso 1 1 d R U . . .
H6B H 0.5147 0.7586 0.1685 0.087 Uiso 1 1 d R U . . .
O7 O 0.89100(19) 0.57487(18) 0.13163(10) 0.0690(6) Uani 1 1 d . . . . .
H7 H 0.9207 0.5642 0.1598 0.104 Uiso 1 1 d R U . . .
C1 C 0.18378(18) 0.97462(16) 0.22058(8) 0.0395(4) Uani 1 1 d . . . . .
C2 C 0.10521(19) 1.05092(16) 0.19667(9) 0.0419(4) Uani 1 1 d . . . . .
C3 C 0.0485(2) 1.02714(18) 0.16345(9) 0.0456(5) Uani 1 1 d . . . . .
H3 H -0.0045 1.0780 0.1481 0.055 Uiso 1 1 calc R U . . .
C4 C 0.0631(2) 0.93393(19) 0.15063(9) 0.0465(5) Uani 1 1 d . . . . .
C5 C 0.1418(2) 0.86093(18) 0.17230(8) 0.0445(5) Uani 1 1 d . . . . .
H5 H 0.1553 0.7968 0.1640 0.053 Uiso 1 1 calc R U . . .
C6 C 0.20299(19) 0.87943(16) 0.20664(8) 0.0400(4) Uani 1 1 d . . . . .
C7 C 0.0878(2) 1.15444(17) 0.20756(10) 0.0482(5) Uani 1 1 d . . . . .
C8 C 0.1867(2) 1.1703(2) 0.19087(12) 0.0562(6) Uani 1 1 d . . . . .
H8A H 0.2441 1.1246 0.2085 0.084 Uiso 1 1 calc R U . . .
H8B H 0.1762 1.2354 0.2001 0.084 Uiso 1 1 calc R U . . .
H8C H 0.2029 1.1611 0.1534 0.084 Uiso 1 1 calc R U . . .
C9 C 0.0554(3) 1.1792(2) 0.26519(12) 0.0605(7) Uani 1 1 d . . . . .
H9A H -0.0065 1.1670 0.2760 0.091 Uiso 1 1 calc R U . . .
H9B H 0.0402 1.2467 0.2709 0.091 Uiso 1 1 calc R U . . .
H9C H 0.1118 1.1397 0.2855 0.091 Uiso 1 1 calc R U . . .
C10 C 0.0011(3) 1.2253(2) 0.17707(14) 0.0628(7) Uani 1 1 d . . . . .
H10A H 0.0202 1.2128 0.1399 0.094 Uiso 1 1 calc R U . . .
H10B H -0.0082 1.2907 0.1849 0.094 Uiso 1 1 calc R U . . .
H10C H -0.0637 1.2175 0.1871 0.094 Uiso 1 1 calc R U . . .
C11 C -0.0059(2) 0.9126(2) 0.11544(10) 0.0549(6) Uani 1 1 d . . . . .
C12A C -0.0747(7) 1.0001(5) 0.0891(3) 0.109(3) Uani 0.75 1 d . . P A 1
H12A H -0.1259 0.9859 0.0723 0.163 Uiso 0.75 1 calc R U P A 1
H12B H -0.0328 1.0205 0.0630 0.163 Uiso 0.75 1 calc R U P A 1
H12C H -0.1103 1.0513 0.1147 0.163 Uiso 0.75 1 calc R U P A 1
C13A C -0.0701(5) 0.8699(6) 0.1492(2) 0.093(2) Uani 0.75 1 d . . P A 1
H13A H -0.1059 0.9123 0.1788 0.139 Uiso 0.75 1 calc R U P A 1
H13B H -0.0247 0.8075 0.1617 0.139 Uiso 0.75 1 calc R U P A 1
H13C H -0.1211 0.8622 0.1290 0.139 Uiso 0.75 1 calc R U P A 1
C14A C 0.0623(4) 0.8389(5) 0.0735(2) 0.0781(14) Uani 0.75 1 d . . P A 1
H14A H 0.0180 0.8250 0.0513 0.117 Uiso 0.75 1 calc R U P A 1
H14B H 0.1058 0.7800 0.0901 0.117 Uiso 0.75 1 calc R U P A 1
H14C H 0.1065 0.8648 0.0526 0.117 Uiso 0.75 1 calc R U P A 1
C12B C -0.1285(10) 0.9775(10) 0.1399(6) 0.066(3) Uani 0.25 1 d . . P A 2
H12D H -0.1401 0.9554 0.1749 0.099 Uiso 0.25 1 calc R U P A 2
H12E H -0.1768 0.9698 0.1178 0.099 Uiso 0.25 1 calc R U P A 2
H12F H -0.1397 1.0449 0.1413 0.099 Uiso 0.25 1 calc R U P A 2
C13B C 0.0060(18) 0.8100(14) 0.1152(10) 0.109(8) Uani 0.25 1 d . . P A 2
H13D H -0.0406 0.8028 0.0919 0.163 Uiso 0.25 1 calc R U P A 2
H13E H 0.0777 0.7688 0.1034 0.163 Uiso 0.25 1 calc R U P A 2
H13F H -0.0113 0.7919 0.1503 0.163 Uiso 0.25 1 calc R U P A 2
C14B C -0.0001(12) 0.9580(14) 0.0621(5) 0.069(4) Uani 0.25 1 d . . P A 2
H14D H -0.0260 1.0273 0.0661 0.104 Uiso 0.25 1 calc R U P A 2
H14E H -0.0426 0.9424 0.0394 0.104 Uiso 0.25 1 calc R U P A 2
H14F H 0.0718 0.9331 0.0468 0.104 Uiso 0.25 1 calc R U P A 2
C15 C 0.27674(19) 0.79686(15) 0.22942(8) 0.0405(4) Uani 1 1 d . . . . .
H15 H 0.2800 0.7365 0.2194 0.049 Uiso 1 1 calc R U . . .
C16 C 0.40206(18) 0.71313(14) 0.28755(8) 0.0375(4) Uani 1 1 d . . . . .
C17 C 0.46645(17) 0.72613(13) 0.32184(8) 0.0365(4) Uani 1 1 d . . . . .
C18 C 0.52457(18) 0.65124(14) 0.35208(8) 0.0390(4) Uani 1 1 d . . . . .
H18 H 0.5698 0.6596 0.3743 0.047 Uiso 1 1 calc R U . . .
C19 C 0.51620(19) 0.56359(14) 0.34969(8) 0.0409(4) Uani 1 1 d . . . . .
C20 C 0.4552(2) 0.54938(15) 0.31433(9) 0.0454(5) Uani 1 1 d . . . . .
H20 H 0.4521 0.4888 0.3116 0.054 Uiso 1 1 calc R U . . .
C21 C 0.3994(2) 0.62357(15) 0.28344(9) 0.0445(5) Uani 1 1 d . . . . .
H21 H 0.3589 0.6134 0.2591 0.053 Uiso 1 1 calc R U . . .
C22 C 0.51821(17) 0.84068(14) 0.35501(8) 0.0378(4) Uani 1 1 d . . . . .
H22 H 0.5706 0.7884 0.3699 0.045 Uiso 1 1 calc R U . . .
C23 C 0.51110(17) 0.93325(13) 0.36669(7) 0.0357(4) Uani 1 1 d . . . . .
C24 C 0.58439(17) 0.93709(14) 0.39875(8) 0.0372(4) Uani 1 1 d . . . . .
H24 H 0.6364 0.8793 0.4092 0.045 Uiso 1 1 calc R U . . .
C25 C 0.58226(17) 1.02218(13) 0.41512(7) 0.0355(4) Uani 1 1 d . . . . .
C26 C 0.50221(17) 1.10542(13) 0.39925(7) 0.0363(4) Uani 1 1 d . . . . .
H26 H 0.4991 1.1649 0.4108 0.044 Uiso 1 1 calc R U . . .
C27 C 0.42747(16) 1.10732(13) 0.36806(7) 0.0345(4) Uani 1 1 d . . . . .
C28 C 0.43105(16) 1.01851(13) 0.35081(7) 0.0339(4) Uani 1 1 d . . . . .
C29 C 0.66341(18) 1.02301(15) 0.44946(8) 0.0406(4) Uani 1 1 d D . . . .
C30A C 0.6698(3) 0.9556(2) 0.49552(11) 0.0445(6) Uani 0.75 1 d . . P B 1
H30A H 0.7228 0.9557 0.5170 0.067 Uiso 0.75 1 calc R U P B 1
H30B H 0.6881 0.8909 0.4826 0.067 Uiso 0.75 1 calc R U P B 1
H30C H 0.6027 0.9775 0.5162 0.067 Uiso 0.75 1 calc R U P B 1
C31A C 0.7700(2) 0.98305(19) 0.41619(12) 0.0395(5) Uani 0.75 1 d . . P B 1
H31A H 0.7682 1.0250 0.3867 0.059 Uiso 0.75 1 calc R U P B 1
H31B H 0.7841 0.9189 0.4036 0.059 Uiso 0.75 1 calc R U P B 1
H31C H 0.8246 0.9801 0.4374 0.059 Uiso 0.75 1 calc R U P B 1
C32A C 0.6431(3) 1.1214(2) 0.46774(13) 0.0463(7) Uani 0.75 1 d . . P B 1
H32A H 0.6385 1.1631 0.4379 0.069 Uiso 0.75 1 calc R U P B 1
H32B H 0.6998 1.1189 0.4873 0.069 Uiso 0.75 1 calc R U P B 1
H32C H 0.5779 1.1464 0.4900 0.069 Uiso 0.75 1 calc R U P B 1
C30B C 0.6002(10) 1.0759(11) 0.5048(5) 0.069(4) Uani 0.25 1 d D . P B 2
H30D H 0.5539 1.0455 0.5186 0.104 Uiso 0.25 1 calc R U P B 2
H30E H 0.5594 1.1435 0.4986 0.104 Uiso 0.25 1 calc R U P B 2
H30F H 0.6499 1.0698 0.5297 0.104 Uiso 0.25 1 calc R U P B 2
C31B C 0.7429(13) 0.9336(8) 0.4661(8) 0.083(5) Uani 0.25 1 d D . P B 2
H31D H 0.7115 0.8880 0.4756 0.124 Uiso 0.25 1 calc R U P B 2
H31E H 0.7726 0.9462 0.4961 0.124 Uiso 0.25 1 calc R U P B 2
H31F H 0.7975 0.9071 0.4378 0.124 Uiso 0.25 1 calc R U P B 2
C32B C 0.7111(13) 1.0968(11) 0.4339(7) 0.080(4) Uani 0.25 1 d D . P B 2
H32D H 0.6570 1.1559 0.4229 0.120 Uiso 0.25 1 calc R U P B 2
H32E H 0.7408 1.1101 0.4637 0.120 Uiso 0.25 1 calc R U P B 2
H32F H 0.7655 1.0708 0.4054 0.120 Uiso 0.25 1 calc R U P B 2
C33 C 0.34100(18) 1.20119(14) 0.35341(8) 0.0390(4) Uani 1 1 d . . . . .
C34 C 0.3431(2) 1.21043(17) 0.29387(9) 0.0473(5) Uani 1 1 d . . . . .
H34A H 0.2869 1.2699 0.2850 0.071 Uiso 1 1 calc R U . . .
H34B H 0.3341 1.1563 0.2793 0.071 Uiso 1 1 calc R U . . .
H34C H 0.4096 1.2109 0.2796 0.071 Uiso 1 1 calc R U . . .
C35 C 0.3529(2) 1.28808(15) 0.37481(10) 0.0480(5) Uani 1 1 d . . . . .
H35A H 0.3494 1.2849 0.4126 0.072 Uiso 1 1 calc R U . . .
H35B H 0.2970 1.3465 0.3644 0.072 Uiso 1 1 calc R U . . .
H35C H 0.4197 1.2883 0.3610 0.072 Uiso 1 1 calc R U . . .
C36 C 0.2363(2) 1.20276(18) 0.37571(11) 0.0511(6) Uani 1 1 d . . . . .
H36A H 0.2331 1.2017 0.4136 0.077 Uiso 1 1 calc R U . . .
H36B H 0.2279 1.1468 0.3632 0.077 Uiso 1 1 calc R U . . .
H36C H 0.1809 1.2608 0.3647 0.077 Uiso 1 1 calc R U . . .
C37 C 0.56302(19) 0.49744(14) 0.38923(9) 0.0418(4) Uani 1 1 d . . . . .
C38 C 0.59961(19) 0.45994(14) 0.42779(9) 0.0419(4) Uani 1 1 d . . . . .
C39 C 0.63633(18) 0.41577(13) 0.47536(8) 0.0402(4) Uani 1 1 d . . . . .
C40 C 0.6059(2) 0.34458(16) 0.49572(10) 0.0483(5) Uani 1 1 d . . . . .
H40 H 0.5617 0.3252 0.4782 0.058 Uiso 1 1 calc R U . . .
C41 C 0.6409(3) 0.30281(17) 0.54158(10) 0.0558(7) Uani 1 1 d . . . . .
H41 H 0.6216 0.2539 0.5561 0.067 Uiso 1 1 calc R U . . .
C42 C 0.7043(2) 0.33278(16) 0.56616(9) 0.0508(6) Uani 1 1 d . . . . .
H42 H 0.7305 0.3038 0.5975 0.061 Uiso 1 1 calc R U . . .
C43 C 0.72983(19) 0.40634(14) 0.54464(8) 0.0406(4) Uani 1 1 d . . . . .
C44 C 0.79510(18) 0.44363(15) 0.56963(8) 0.0408(4) Uani 1 1 d . . . . .
C45 C 0.8272(2) 0.4154(2) 0.61896(9) 0.0515(6) Uani 1 1 d . . . . .
H45 H 0.8038 0.3732 0.6387 0.062 Uiso 1 1 calc R U . . .
C46 C 0.8930(2) 0.4494(2) 0.63870(9) 0.0549(6) Uani 1 1 d . . . . .
H46 H 0.9160 0.4302 0.6720 0.066 Uiso 1 1 calc R U . . .
C47 C 0.9253(2) 0.5114(2) 0.60989(8) 0.0483(5) Uani 1 1 d . . . . .
H47 H 0.9718 0.5345 0.6226 0.058 Uiso 1 1 calc R U . . .
C48 C 0.88802(17) 0.53962(15) 0.56152(7) 0.0386(4) Uani 1 1 d . . . . .
C49 C 0.91512(17) 0.60958(14) 0.52943(7) 0.0377(4) Uani 1 1 d . . . . .
C50 C 0.97677(18) 0.65243(15) 0.54588(8) 0.0421(5) Uani 1 1 d . . . . .
H50 H 1.0033 0.6373 0.5786 0.051 Uiso 1 1 calc R U . . .
C51 C 0.9992(2) 0.71742(16) 0.51412(9) 0.0456(5) Uani 1 1 d . . . . .
H51 H 1.0424 0.7466 0.5244 0.055 Uiso 1 1 calc R U . . .
C52 C 0.9573(2) 0.73907(15) 0.46691(9) 0.0456(5) Uani 1 1 d . . . . .
H52 H 0.9705 0.7840 0.4445 0.055 Uiso 1 1 calc R U . . .
C53 C 0.89559(19) 0.69360(14) 0.45317(8) 0.0400(4) Uani 1 1 d . . . . .
C54 C 0.8520(2) 0.71488(14) 0.40495(8) 0.0414(4) Uani 1 1 d . . . . .
C55 C 0.8201(2) 0.73609(16) 0.36353(8) 0.0429(5) Uani 1 1 d . . . . .
C56 C 0.78438(19) 0.74921(16) 0.31325(8) 0.0410(4) Uani 1 1 d . . . . .
C57 C 0.7704(2) 0.67372(16) 0.29226(8) 0.0448(5) Uani 1 1 d . . . . .
H57 H 0.7790 0.6183 0.3121 0.054 Uiso 1 1 calc R U . . .
C58 C 0.74382(19) 0.67986(15) 0.24197(8) 0.0403(4) Uani 1 1 d . . . . .
C59 C 0.73177(18) 0.76174(14) 0.21267(7) 0.0374(4) Uani 1 1 d . . . . .
C60 C 0.7397(2) 0.83960(16) 0.23520(8) 0.0419(5) Uani 1 1 d . . . . .
H60 H 0.7269 0.8967 0.2162 0.050 Uiso 1 1 calc R U . . .
C61 C 0.7665(2) 0.83346(16) 0.28539(8) 0.0420(4) Uani 1 1 d . . . . .
H61 H 0.7727 0.8861 0.3009 0.050 Uiso 1 1 calc R U . . .
C62 C 0.7293(2) 0.53065(16) 0.24039(9) 0.0460(5) Uani 1 1 d . . . . .
H62 H 0.7338 0.5293 0.2766 0.055 Uiso 1 1 calc R U . . .
C63 C 0.7211(2) 0.45059(16) 0.21794(9) 0.0470(5) Uani 1 1 d . . . . .
C64 C 0.7211(2) 0.37674(16) 0.25239(10) 0.0521(6) Uani 1 1 d . . . . .
H64 H 0.7262 0.3835 0.2881 0.062 Uiso 1 1 calc R U . . .
C65 C 0.7141(2) 0.29625(16) 0.23540(11) 0.0526(6) Uani 1 1 d . . . . .
C66 C 0.7061(2) 0.29082(16) 0.18186(12) 0.0519(6) Uani 1 1 d . . . . .
H66 H 0.6992 0.2360 0.1697 0.062 Uiso 1 1 calc R U . . .
C67 C 0.7074(2) 0.35897(16) 0.14590(10) 0.0492(5) Uani 1 1 d . . . . .
C68 C 0.7137(2) 0.44312(15) 0.16443(9) 0.0453(5) Uani 1 1 d . . . . .
C69 C 0.7095(3) 0.21717(18) 0.27219(12) 0.0628(8) Uani 1 1 d . . . . .
C70 C 0.7396(5) 0.2294(3) 0.32608(15) 0.0987(16) Uani 1 1 d . . . . .
H70A H 0.6903 0.2903 0.3414 0.148 Uiso 1 1 calc R U . . .
H70B H 0.8094 0.2289 0.3227 0.148 Uiso 1 1 calc R U . . .
H70C H 0.7382 0.1770 0.3484 0.148 Uiso 1 1 calc R U . . .
C71 C 0.6040(4) 0.2214(3) 0.2775(2) 0.1043(17) Uani 1 1 d . . . . .
H71A H 0.5563 0.2833 0.2922 0.156 Uiso 1 1 calc R U . . .
H71B H 0.6005 0.1704 0.3004 0.156 Uiso 1 1 calc R U . . .
H71C H 0.5845 0.2132 0.2434 0.156 Uiso 1 1 calc R U . . .
C72 C 0.7876(3) 0.1195(2) 0.25200(16) 0.0737(9) Uani 1 1 d . . . . .
H72A H 0.7881 0.0705 0.2773 0.111 Uiso 1 1 calc R U . . .
H72B H 0.8568 0.1203 0.2466 0.111 Uiso 1 1 calc R U . . .
H72C H 0.7680 0.1053 0.2192 0.111 Uiso 1 1 calc R U . . .
C73 C 0.6995(3) 0.34842(18) 0.08823(11) 0.0580(7) Uani 1 1 d . . . . .
C74 C 0.6012(3) 0.4294(2) 0.07115(14) 0.0715(9) Uani 1 1 d . . . . .
H74A H 0.5399 0.4251 0.0902 0.107 Uiso 1 1 calc R U . . .
H74B H 0.5983 0.4235 0.0340 0.107 Uiso 1 1 calc R U . . .
H74C H 0.6030 0.4911 0.0785 0.107 Uiso 1 1 calc R U . . .
C75 C 0.7966(4) 0.3490(3) 0.05687(13) 0.0779(10) Uani 1 1 d . . . . .
H75A H 0.8020 0.4099 0.0623 0.117 Uiso 1 1 calc R U . . .
H75B H 0.7923 0.3409 0.0201 0.117 Uiso 1 1 calc R U . . .
H75C H 0.8579 0.2967 0.0682 0.117 Uiso 1 1 calc R U . . .
C76 C 0.6913(4) 0.2546(2) 0.07623(15) 0.0826(12) Uani 1 1 d . . . . .
H76A H 0.7554 0.2010 0.0834 0.124 Uiso 1 1 calc R U . . .
H76B H 0.6803 0.2530 0.0397 0.124 Uiso 1 1 calc R U . . .
H76C H 0.6329 0.2497 0.0979 0.124 Uiso 1 1 calc R U . . .
C77 C 0.69867(18) 0.82712(14) 0.12897(7) 0.0373(4) Uani 1 1 d . . . . .
H77 H 0.6918 0.8857 0.1436 0.045 Uiso 1 1 calc R U . . .
C78 C 0.69072(19) 0.82561(15) 0.07491(7) 0.0380(4) Uani 1 1 d . . . . .
C79 C 0.6796(2) 0.91080(16) 0.04834(7) 0.0401(4) Uani 1 1 d . . . . .
H79 H 0.6741 0.9649 0.0674 0.048 Uiso 1 1 calc R U . . .
C80 C 0.6767(2) 0.91718(18) -0.00443(8) 0.0477(6) Uani 1 1 d . . . . .
C81 C 0.6850(3) 0.8344(2) -0.03035(9) 0.0647(9) Uani 1 1 d . . . . .
H81 H 0.6839 0.8374 -0.0669 0.078 Uiso 1 1 calc R U . . .
C82 C 0.6946(3) 0.7490(2) -0.00671(8) 0.0581(7) Uani 1 1 d . . . . .
C83 C 0.6981(2) 0.74317(16) 0.04778(8) 0.0423(5) Uani 1 1 d . . . . .
C84 C 0.6697(3) 1.0076(2) -0.03400(8) 0.0581(7) Uani 1 1 d . . . . .
C85 C 0.6196(7) 1.0943(3) 0.00045(13) 0.145(3) Uani 1 1 d . . . . .
H85A H 0.6146 1.1512 -0.0195 0.218 Uiso 1 1 calc R U . . .
H85B H 0.6614 1.0879 0.0293 0.218 Uiso 1 1 calc R U . . .
H85C H 0.5501 1.1003 0.0140 0.218 Uiso 1 1 calc R U . . .
C86 C 0.7803(4) 0.9931(4) -0.0546(2) 0.110(2) Uani 1 1 d . . . . .
H86A H 0.7802 1.0528 -0.0696 0.164 Uiso 1 1 calc R U . . .
H86B H 0.8065 0.9430 -0.0813 0.164 Uiso 1 1 calc R U . . .
H86C H 0.8248 0.9742 -0.0262 0.164 Uiso 1 1 calc R U . . .
C87 C 0.6073(3) 1.0231(2) -0.08009(12) 0.0657(8) Uani 1 1 d . . . . .
H87A H 0.5383 1.0255 -0.0684 0.098 Uiso 1 1 calc R U . . .
H87B H 0.6425 0.9704 -0.1049 0.098 Uiso 1 1 calc R U . . .
H87C H 0.6008 1.0833 -0.0968 0.098 Uiso 1 1 calc R U . . .
C88A C 0.7094(12) 0.6594(6) -0.0368(3) 0.062(2) Uani 0.5 1 d . U P C 1
C89A C 0.7252(11) 0.6728(7) -0.0962(3) 0.086(3) Uani 0.5 1 d . U P C 1
H89A H 0.7865 0.6872 -0.1044 0.130 Uiso 0.5 1 calc R U P C 1
H89B H 0.6643 0.7255 -0.1074 0.130 Uiso 0.5 1 calc R U P C 1
H89C H 0.7349 0.6140 -0.1141 0.130 Uiso 0.5 1 calc R U P C 1
C90A C 0.8091(12) 0.5719(6) -0.0254(3) 0.072(2) Uani 0.5 1 d . U P C 1
H90A H 0.8213 0.5204 -0.0499 0.108 Uiso 0.5 1 calc R U P C 1
H90B H 0.8005 0.5501 0.0099 0.108 Uiso 0.5 1 calc R U P C 1
H90C H 0.8683 0.5902 -0.0291 0.108 Uiso 0.5 1 calc R U P C 1
C91A C 0.6159(19) 0.6354(18) -0.0262(6) 0.082(4) Uani 0.5 1 d . U P C 1
H91A H 0.6257 0.5793 -0.0468 0.123 Uiso 0.5 1 calc R U P C 1
H91B H 0.5543 0.6895 -0.0357 0.123 Uiso 0.5 1 calc R U P C 1
H91C H 0.6070 0.6217 0.0106 0.123 Uiso 0.5 1 calc R U P C 1
C88B C 0.6873(18) 0.6681(14) -0.0405(6) 0.098(4) Uani 0.5 1 d . U P C 2
C89B C 0.6576(13) 0.6998(10) -0.0944(4) 0.108(4) Uani 0.5 1 d . U P C 2
H89D H 0.5868 0.7486 -0.0923 0.162 Uiso 0.5 1 calc R U P C 2
H89E H 0.6617 0.6450 -0.1144 0.162 Uiso 0.5 1 calc R U P C 2
H89F H 0.7052 0.7263 -0.1114 0.162 Uiso 0.5 1 calc R U P C 2
C90B C 0.7912(16) 0.5867(13) -0.0396(5) 0.104(4) Uani 0.5 1 d . U P C 2
H90D H 0.8451 0.6067 -0.0555 0.155 Uiso 0.5 1 calc R U P C 2
H90E H 0.7921 0.5325 -0.0591 0.155 Uiso 0.5 1 calc R U P C 2
H90F H 0.8042 0.5677 -0.0038 0.155 Uiso 0.5 1 calc R U P C 2
C91B C 0.6002(15) 0.6406(15) -0.0143(5) 0.068(3) Uani 0.5 1 d . U P C 2
H91D H 0.6116 0.6254 0.0221 0.101 Uiso 0.5 1 calc R U P C 2
H91E H 0.6006 0.5849 -0.0320 0.101 Uiso 0.5 1 calc R U P C 2
H91F H 0.5332 0.6942 -0.0164 0.101 Uiso 0.5 1 calc R U P C 2
Cl4 Cl 1.13732(8) 0.64719(6) 0.24064(3) 0.0707(2) Uani 1 1 d . . . . .
O8 O 0.9977(3) 0.5477(3) 0.21355(16) 0.1051(11) Uani 1 1 d . U . . .
H8 H 1.0321 0.5820 0.2155 0.158 Uiso 1 1 d R U . . .
C92 C 0.1767(4) 0.9588(3) 0.39251(17) 0.0923(13) Uani 1 1 d . . . . .
H92A H 0.2233 0.9794 0.4094 0.138 Uiso 1 1 calc R U . . .
H92B H 0.1373 0.9359 0.4186 0.138 Uiso 1 1 calc R U . . .
H92C H 0.1288 1.0128 0.3742 0.138 Uiso 1 1 calc R U . . .
O9 O 0.3347(3) 0.5067(2) 0.17722(13) 0.0920(9) Uani 1 1 d . . . . .
H9 H 0.2746 0.5501 0.1988 0.138 Uiso 1 1 d R U . . .
C93 C 0.9453(5) 0.6024(7) 0.0903(3) 0.156(3) Uani 1 1 d . . . . .
H93A H 0.9684 0.5539 0.0628 0.234 Uiso 1 1 calc R U . . .
H93B H 1.0056 0.6086 0.1026 0.234 Uiso 1 1 calc R U . . .
H93C H 0.8997 0.6637 0.0768 0.234 Uiso 1 1 calc R U . . .
O10 O 0.1029(2) 0.80956(19) 0.32161(10) 0.0720(6) Uani 1 1 d . . . . .
H10 H 0.1163 0.7599 0.2967 0.108 Uiso 1 1 d R U . . .
C94 C 1.0300(8) 0.4664(5) 0.2396(4) 0.191(5) Uani 1 1 d . U . . .
H94A H 1.0996 0.4521 0.2496 0.286 Uiso 1 1 calc R U . . .
H94B H 1.0318 0.4147 0.2178 0.286 Uiso 1 1 calc R U . . .
H94C H 0.9826 0.4727 0.2708 0.286 Uiso 1 1 calc R U . . .
O11 O 0.3977(2) 0.64129(19) 0.13679(10) 0.0747(6) Uani 1 1 d . . . . .
H11 H 0.3796 0.5886 0.1498 0.112 Uiso 1 1 d R U . . .
C95 C 0.3866(6) 0.4247(3) 0.2064(2) 0.115(2) Uani 1 1 d . . . . .
H95A H 0.4474 0.4291 0.2190 0.173 Uiso 1 1 calc R U . . .
H95B H 0.4086 0.3677 0.1845 0.173 Uiso 1 1 calc R U . . .
H95C H 0.3398 0.4203 0.2358 0.173 Uiso 1 1 calc R U . . .
C96 C 0.0076(3) 0.8842(4) 0.3094(2) 0.1030(16) Uani 1 1 d . . . . .
H96A H -0.0209 0.9294 0.3384 0.154 Uiso 1 1 calc R U . . .
H96B H -0.0419 0.8568 0.3030 0.154 Uiso 1 1 calc R U . . .
H96C H 0.0206 0.9175 0.2784 0.154 Uiso 1 1 calc R U . . .
C97 C 0.3656(4) 0.6587(4) 0.08570(19) 0.0928(13) Uani 1 1 d . . . . .
H97A H 0.3886 0.7060 0.0689 0.139 Uiso 1 1 calc R U . . .
H97B H 0.2900 0.6829 0.0875 0.139 Uiso 1 1 calc R U . . .
H97C H 0.3961 0.5992 0.0656 0.139 Uiso 1 1 calc R U . . .
O12 O 0.5864(3) 1.0459(3) 0.1871(2) 0.1160(13) Uani 1 1 d . . . . .
H12 H 0.5625 1.0043 0.1943 0.174 Uiso 1 1 calc R U . . .
C98 C 0.5164(5) 1.1198(4) 0.15932(19) 0.1078(17) Uani 1 1 d . . . . .
H98A H 0.4587 1.1609 0.1832 0.162 Uiso 1 1 calc R U . . .
H98B H 0.4899 1.0925 0.1335 0.162 Uiso 1 1 calc R U . . .
H98C H 0.5519 1.1576 0.1419 0.162 Uiso 1 1 calc R 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
Mn1 O1 1.8677(16) . ?
Mn1 O2 1.8856(15) . ?
Mn1 N2 1.9759(17) . ?
Mn1 N1 1.9888(18) . ?
Mn1 Cl1 2.4829(7) . ?
Mn1 O5 2.508(2) . ?
Mn2 O4 1.8730(16) . ?
Mn2 O3 1.8731(16) . ?
Mn2 N6 1.9744(18) . ?
Mn2 N7 1.9810(17) . ?
Mn2 O6 2.284(2) . ?
Mn2 O7 2.292(2) . ?
Zn1 N4 2.1097(16) . ?
Zn1 Cl2 2.2482(5) . ?
Zn1 Cl3 2.2658(5) . ?
Zn1 N3 2.2855(19) . ?
Zn1 N5 2.3229(19) . ?
N1 C15 1.305(3) . ?
N1 C16 1.418(3) . ?
N2 C22 1.300(3) . ?
N2 C17 1.418(2) . ?
N3 C39 1.345(3) . ?
N3 C43 1.347(3) . ?
N4 C48 1.337(3) . ?
N4 C44 1.348(3) . ?
N5 C49 1.346(2) . ?
N5 C53 1.352(3) . ?
N6 C62 1.305(3) . ?
N6 C58 1.421(3) . ?
N7 C77 1.300(2) . ?
N7 C59 1.421(2) . ?
O1 C1 1.319(3) . ?
O2 C28 1.319(3) . ?
O3 C68 1.325(3) . ?
O4 C83 1.313(3) . ?
O5 C92 1.357(5) . ?
O5 H5A 0.9056 . ?
O6 H6A 0.8068 . ?
O6 H6B 0.7928 . ?
O7 C93 1.409(7) . ?
O7 H7 0.8606 . ?
C1 C6 1.423(3) . ?
C1 C2 1.429(3) . ?
C2 C3 1.384(3) . ?
C2 C7 1.534(3) . ?
C3 C4 1.404(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 C11 1.533(3) . ?
C5 C6 1.412(3) . ?
C5 H5 0.9500 . ?
C6 C15 1.435(3) . ?
C7 C8 1.534(4) . ?
C7 C9 1.535(4) . ?
C7 C10 1.545(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12A 1.499(6) . ?
C11 C13B 1.510(19) . ?
C11 C13A 1.517(6) . ?
C11 C14B 1.540(13) . ?
C11 C14A 1.546(6) . ?
C11 C12B 1.687(16) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15 H15 0.9500 . ?
C16 C21 1.393(3) . ?
C16 C17 1.409(3) . ?
C17 C18 1.388(3) . ?
C18 C19 1.397(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(3) . ?
C19 C37 1.433(3) . ?
C20 C21 1.381(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.420(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.415(3) . ?
C23 C28 1.427(3) . ?
C24 C25 1.371(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(3) . ?
C25 C29 1.529(3) . ?
C26 C27 1.387(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.425(3) . ?
C27 C33 1.536(3) . ?
C29 C31B 1.467(11) . ?
C29 C32A 1.499(3) . ?
C29 C30A 1.540(4) . ?
C29 C32B 1.555(13) . ?
C29 C31A 1.560(4) . ?
C29 C30B 1.661(11) . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C31A H31A 0.9800 . ?
C31A H31B 0.9800 . ?
C31A H31C 0.9800 . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31B H31D 0.9800 . ?
C31B H31E 0.9800 . ?
C31B H31F 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33 C36 1.528(4) . ?
C33 C35 1.533(3) . ?
C33 C34 1.548(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.197(3) . ?
C38 C39 1.432(3) . ?
C39 C40 1.394(3) . ?
C40 C41 1.375(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.398(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.473(4) . ?
C44 C45 1.400(3) . ?
C45 C46 1.381(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.379(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.401(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.482(3) . ?
C49 C50 1.388(3) . ?
C50 C51 1.385(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.394(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.423(3) . ?
C54 C55 1.194(3) . ?
C55 C56 1.428(3) . ?
C56 C57 1.384(3) . ?
C56 C61 1.402(3) . ?
C57 C58 1.386(3) . ?
C57 H57 0.9500 . ?
C58 C59 1.404(3) . ?
C59 C60 1.393(3) . ?
C60 C61 1.385(3) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C63 1.424(3) . ?
C62 H62 0.9500 . ?
C63 C68 1.417(3) . ?
C63 C64 1.419(3) . ?
C64 C65 1.365(4) . ?
C64 H64 0.9500 . ?
C65 C66 1.415(4) . ?
C65 C69 1.536(3) . ?
C66 C67 1.382(4) . ?
C66 H66 0.9500 . ?
C67 C68 1.427(3) . ?
C67 C73 1.533(4) . ?
C69 C71 1.462(6) . ?
C69 C72 1.531(4) . ?
C69 C70 1.543(6) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C76 1.530(4) . ?
C73 C75 1.531(6) . ?
C73 C74 1.543(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.422(3) . ?
C77 H77 0.9500 . ?
C78 C79 1.415(3) . ?
C78 C83 1.427(3) . ?
C79 C80 1.375(3) . ?
C79 H79 0.9500 . ?
C80 C81 1.412(3) . ?
C80 C84 1.534(3) . ?
C81 C82 1.388(4) . ?
C81 H81 0.9500 . ?
C82 C83 1.421(3) . ?
C82 C88A 1.530(9) . ?
C82 C88B 1.582(17) . ?
C84 C85 1.504(5) . ?
C84 C87 1.517(4) . ?
C84 C86 1.533(6) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88A C91A 1.51(2) . ?
C88A C89A 1.555(11) . ?
C88A C90A 1.556(15) . ?
C89A H89A 0.9800 . ?
C89A H89B 0.9800 . ?
C89A H89C 0.9800 . ?
C90A H90A 0.9800 . ?
C90A H90B 0.9800 . ?
C90A H90C 0.9800 . ?
C91A H91A 0.9800 . ?
C91A H91B 0.9800 . ?
C91A H91C 0.9800 . ?
C88B C90B 1.50(2) . ?
C88B C89B 1.512(19) . ?
C88B C91B 1.54(2) . ?
C89B H89D 0.9800 . ?
C89B H89E 0.9800 . ?
C89B H89F 0.9800 . ?
C90B H90D 0.9800 . ?
C90B H90E 0.9800 . ?
C90B H90F 0.9800 . ?
C91B H91D 0.9800 . ?
C91B H91E 0.9800 . ?
C91B H91F 0.9800 . ?
O8 C94 1.330(7) . ?
O8 H8 0.8520 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O9 C95 1.415(5) . ?
O9 H9 0.9773 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
O10 C96 1.434(5) . ?
O10 H10 0.9611 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
O11 C97 1.430(5) . ?
O11 H11 0.9797 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
O12 C98 1.407(7) . ?
O12 H12 0.8400 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 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
O1 Mn1 O2 93.29(7) . . ?
O1 Mn1 N2 171.02(8) . . ?
O2 Mn1 N2 90.85(7) . . ?
O1 Mn1 N1 92.31(7) . . ?
O2 Mn1 N1 169.23(7) . . ?
N2 Mn1 N1 82.38(7) . . ?
O1 Mn1 Cl1 93.76(6) . . ?
O2 Mn1 Cl1 98.07(6) . . ?
N2 Mn1 Cl1 93.54(6) . . ?
N1 Mn1 Cl1 90.74(6) . . ?
O1 Mn1 O5 88.92(7) . . ?
O2 Mn1 O5 92.93(7) . . ?
N2 Mn1 O5 82.92(7) . . ?
N1 Mn1 O5 77.97(7) . . ?
Cl1 Mn1 O5 168.50(5) . . ?
O4 Mn2 O3 93.99(7) . . ?
O4 Mn2 N6 173.26(8) . . ?
O3 Mn2 N6 91.51(7) . . ?
O4 Mn2 N7 91.91(7) . . ?
O3 Mn2 N7 174.08(7) . . ?
N6 Mn2 N7 82.64(7) . . ?
O4 Mn2 O6 93.72(8) . . ?
O3 Mn2 O6 93.93(8) . . ?
N6 Mn2 O6 89.78(9) . . ?
N7 Mn2 O6 85.21(7) . . ?
O4 Mn2 O7 90.88(9) . . ?
O3 Mn2 O7 93.51(9) . . ?
N6 Mn2 O7 84.90(10) . . ?
N7 Mn2 O7 86.87(8) . . ?
O6 Mn2 O7 170.96(8) . . ?
N4 Zn1 Cl2 116.56(5) . . ?
N4 Zn1 Cl3 128.66(5) . . ?
Cl2 Zn1 Cl3 114.75(2) . . ?
N4 Zn1 N3 74.69(7) . . ?
Cl2 Zn1 N3 103.57(5) . . ?
Cl3 Zn1 N3 95.16(5) . . ?
N4 Zn1 N5 73.19(7) . . ?
Cl2 Zn1 N5 93.78(4) . . ?
Cl3 Zn1 N5 102.08(4) . . ?
N3 Zn1 N5 147.69(6) . . ?
C15 N1 C16 121.95(18) . . ?
C15 N1 Mn1 124.38(14) . . ?
C16 N1 Mn1 113.54(13) . . ?
C22 N2 C17 121.12(17) . . ?
C22 N2 Mn1 125.35(13) . . ?
C17 N2 Mn1 113.44(13) . . ?
C39 N3 C43 118.03(19) . . ?
C39 N3 Zn1 128.41(14) . . ?
C43 N3 Zn1 113.46(15) . . ?
C48 N4 C44 119.99(17) . . ?
C48 N4 Zn1 120.98(13) . . ?
C44 N4 Zn1 118.86(15) . . ?
C49 N5 C53 117.46(19) . . ?
C49 N5 Zn1 113.99(15) . . ?
C53 N5 Zn1 128.24(13) . . ?
C62 N6 C58 121.17(19) . . ?
C62 N6 Mn2 125.53(16) . . ?
C58 N6 Mn2 113.28(13) . . ?
C77 N7 C59 121.48(17) . . ?
C77 N7 Mn2 124.96(14) . . ?
C59 N7 Mn2 113.55(13) . . ?
C1 O1 Mn1 130.52(15) . . ?
C28 O2 Mn1 131.07(12) . . ?
C68 O3 Mn2 131.28(15) . . ?
C83 O4 Mn2 131.02(14) . . ?
C92 O5 Mn1 119.8(2) . . ?
C92 O5 H5A 103.5 . . ?
Mn1 O5 H5A 111.7 . . ?
Mn2 O6 H6A 117.2 . . ?
Mn2 O6 H6B 118.0 . . ?
H6A O6 H6B 114.5 . . ?
C93 O7 Mn2 122.5(3) . . ?
C93 O7 H7 113.6 . . ?
Mn2 O7 H7 115.6 . . ?
O1 C1 C6 122.09(19) . . ?
O1 C1 C2 119.6(2) . . ?
C6 C1 C2 118.31(19) . . ?
C3 C2 C1 117.5(2) . . ?
C3 C2 C7 122.6(2) . . ?
C1 C2 C7 119.8(2) . . ?
C2 C3 C4 125.3(2) . . ?
C2 C3 H3 117.4 . . ?
C4 C3 H3 117.4 . . ?
C5 C4 C3 116.6(2) . . ?
C5 C4 C11 120.8(2) . . ?
C3 C4 C11 122.6(2) . . ?
C4 C5 C6 121.4(2) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 120.7(2) . . ?
C5 C6 C15 115.4(2) . . ?
C1 C6 C15 123.60(19) . . ?
C8 C7 C2 110.1(2) . . ?
C8 C7 C9 109.7(2) . . ?
C2 C7 C9 110.9(2) . . ?
C8 C7 C10 107.3(2) . . ?
C2 C7 C10 111.4(2) . . ?
C9 C7 C10 107.2(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12A C11 C13A 110.5(5) . . ?
C12A C11 C4 112.2(3) . . ?
C13B C11 C4 114.9(6) . . ?
C13A C11 C4 107.0(3) . . ?
C13B C11 C14B 116.2(12) . . ?
C4 C11 C14B 109.9(5) . . ?
C12A C11 C14A 108.4(5) . . ?
C13A C11 C14A 109.0(4) . . ?
C4 C11 C14A 109.7(3) . . ?
C13B C11 C12B 106.4(11) . . ?
C4 C11 C12B 105.5(5) . . ?
C14B C11 C12B 102.6(8) . . ?
C11 C12A H12A 109.5 . . ?
C11 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11 C13A H13A 109.5 . . ?
C11 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C11 C14A H14A 109.5 . . ?
C11 C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C11 C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C11 C12B H12D 109.5 . . ?
C11 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11 C13B H13D 109.5 . . ?
C11 C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11 C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C11 C14B H14D 109.5 . . ?
C11 C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C11 C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N1 C15 C6 125.8(2) . . ?
N1 C15 H15 117.1 . . ?
C6 C15 H15 117.1 . . ?
C21 C16 C17 119.18(18) . . ?
C21 C16 N1 126.07(19) . . ?
C17 C16 N1 114.60(17) . . ?
C18 C17 C16 120.38(18) . . ?
C18 C17 N2 123.86(18) . . ?
C16 C17 N2 115.55(17) . . ?
C17 C18 C19 119.6(2) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.11(19) . . ?
C18 C19 C37 115.1(2) . . ?
C20 C19 C37 124.4(2) . . ?
C21 C20 C19 119.9(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C16 120.7(2) . . ?
C20 C21 H21 119.7 . . ?
C16 C21 H21 119.7 . . ?
N2 C22 C23 126.28(18) . . ?
N2 C22 H22 116.9 . . ?
C23 C22 H22 116.9 . . ?
C24 C23 C22 115.96(17) . . ?
C24 C23 C28 120.81(17) . . ?
C22 C23 C28 123.08(19) . . ?
C25 C24 C23 121.64(18) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 116.59(19) . . ?
C24 C25 C29 119.89(17) . . ?
C26 C25 C29 123.52(18) . . ?
C27 C26 C25 125.05(18) . . ?
C27 C26 H26 117.5 . . ?
C25 C26 H26 117.5 . . ?
C26 C27 C28 117.89(17) . . ?
C26 C27 C33 121.93(17) . . ?
C28 C27 C33 120.15(18) . . ?
O2 C28 C27 120.51(17) . . ?
O2 C28 C23 121.44(17) . . ?
C27 C28 C23 118.01(18) . . ?
C31B C29 C25 120.9(5) . . ?
C32A C29 C25 112.5(2) . . ?
C32A C29 C30A 110.9(2) . . ?
C25 C29 C30A 110.0(2) . . ?
C31B C29 C32B 110.6(10) . . ?
C25 C29 C32B 114.8(7) . . ?
C32A C29 C31A 108.5(2) . . ?
C25 C29 C31A 107.06(19) . . ?
C30A C29 C31A 107.8(2) . . ?
C31B C29 C30B 103.5(9) . . ?
C25 C29 C30B 107.0(4) . . ?
C32B C29 C30B 96.3(9) . . ?
C29 C30A H30A 109.5 . . ?
C29 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C29 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C29 C31A H31A 109.5 . . ?
C29 C31A H31B 109.5 . . ?
H31A C31A H31B 109.5 . . ?
C29 C31A H31C 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C29 C32A H32A 109.5 . . ?
C29 C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C29 C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C29 C30B H30D 109.5 . . ?
C29 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C29 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C29 C31B H31D 109.5 . . ?
C29 C31B H31E 109.5 . . ?
H31D C31B H31E 109.5 . . ?
C29 C31B H31F 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C29 C32B H32D 109.5 . . ?
C29 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C29 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C36 C33 C35 108.12(19) . . ?
C36 C33 C27 109.37(18) . . ?
C35 C33 C27 111.73(18) . . ?
C36 C33 C34 109.4(2) . . ?
C35 C33 C34 107.96(19) . . ?
C27 C33 C34 110.18(17) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C19 165.6(2) . . ?
C37 C38 C39 176.0(3) . . ?
N3 C39 C40 122.5(2) . . ?
N3 C39 C38 118.20(19) . . ?
C40 C39 C38 119.2(2) . . ?
C41 C40 C39 119.0(3) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C42 C41 C40 119.1(2) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C41 C42 C43 119.4(2) . . ?
C41 C42 H42 120.3 . . ?
C43 C42 H42 120.3 . . ?
N3 C43 C42 122.0(2) . . ?
N3 C43 C44 115.86(19) . . ?
C42 C43 C44 122.2(2) . . ?
N4 C44 C45 120.6(2) . . ?
N4 C44 C43 116.67(17) . . ?
C45 C44 C43 122.7(2) . . ?
C46 C45 C44 119.4(2) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C47 C46 C45 119.6(2) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 118.4(3) . . ?
C46 C47 H47 120.8 . . ?
C48 C47 H47 120.8 . . ?
N4 C48 C47 121.9(2) . . ?
N4 C48 C49 116.50(17) . . ?
C47 C48 C49 121.6(2) . . ?
N5 C49 C50 122.8(2) . . ?
N5 C49 C48 115.0(2) . . ?
C50 C49 C48 122.18(18) . . ?
C51 C50 C49 119.44(19) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C50 C51 C52 118.6(2) . . ?
C50 C51 H51 120.7 . . ?
C52 C51 H51 120.7 . . ?
C51 C52 C53 118.7(2) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
N5 C53 C52 123.03(18) . . ?
N5 C53 C54 117.5(2) . . ?
C52 C53 C54 119.5(2) . . ?
C55 C54 C53 175.2(3) . . ?
C54 C55 C56 172.9(2) . . ?
C57 C56 C61 120.88(18) . . ?
C57 C56 C55 117.02(19) . . ?
C61 C56 C55 122.1(2) . . ?
C56 C57 C58 119.32(19) . . ?
C56 C57 H57 120.3 . . ?
C58 C57 H57 120.3 . . ?
C57 C58 C59 120.2(2) . . ?
C57 C58 N6 124.30(19) . . ?
C59 C58 N6 115.49(17) . . ?
C60 C59 C58 120.00(18) . . ?
C60 C59 N7 125.26(17) . . ?
C58 C59 N7 114.72(18) . . ?
C61 C60 C59 119.73(19) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C60 C61 C56 119.7(2) . . ?
C60 C61 H61 120.2 . . ?
C56 C61 H61 120.2 . . ?
N6 C62 C63 126.1(2) . . ?
N6 C62 H62 117.0 . . ?
C63 C62 H62 117.0 . . ?
C68 C63 C64 120.8(2) . . ?
C68 C63 C62 123.0(2) . . ?
C64 C63 C62 116.1(2) . . ?
C65 C64 C63 121.5(2) . . ?
C65 C64 H64 119.2 . . ?
C63 C64 H64 119.2 . . ?
C64 C65 C66 116.5(2) . . ?
C64 C65 C69 122.5(3) . . ?
C66 C65 C69 120.9(2) . . ?
C67 C66 C65 125.2(2) . . ?
C67 C66 H66 117.4 . . ?
C65 C66 H66 117.4 . . ?
C66 C67 C68 117.5(2) . . ?
C66 C67 C73 122.7(2) . . ?
C68 C67 C73 119.8(2) . . ?
O3 C68 C63 122.2(2) . . ?
O3 C68 C67 119.4(2) . . ?
C63 C68 C67 118.4(2) . . ?
C71 C69 C72 111.3(3) . . ?
C71 C69 C65 108.8(3) . . ?
C72 C69 C65 110.5(2) . . ?
C71 C69 C70 109.0(4) . . ?
C72 C69 C70 106.1(3) . . ?
C65 C69 C70 111.2(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C76 C73 C75 107.5(3) . . ?
C76 C73 C67 112.0(2) . . ?
C75 C73 C67 109.4(3) . . ?
C76 C73 C74 106.8(3) . . ?
C75 C73 C74 111.0(3) . . ?
C67 C73 C74 110.1(3) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N7 C77 C78 125.94(18) . . ?
N7 C77 H77 117.0 . . ?
C78 C77 H77 117.0 . . ?
C79 C78 C77 115.67(18) . . ?
C79 C78 C83 120.94(17) . . ?
C77 C78 C83 123.33(18) . . ?
C80 C79 C78 121.53(19) . . ?
C80 C79 H79 119.2 . . ?
C78 C79 H79 119.2 . . ?
C79 C80 C81 116.3(2) . . ?
C79 C80 C84 122.0(2) . . ?
C81 C80 C84 121.55(19) . . ?
C82 C81 C80 125.2(2) . . ?
C82 C81 H81 117.4 . . ?
C80 C81 H81 117.4 . . ?
C81 C82 C83 117.9(2) . . ?
C81 C82 C88A 123.2(3) . . ?
C83 C82 C88A 118.8(3) . . ?
C81 C82 C88B 118.4(6) . . ?
C83 C82 C88B 123.2(6) . . ?
O4 C83 C82 119.70(19) . . ?
O4 C83 C78 122.21(18) . . ?
C82 C83 C78 118.1(2) . . ?
C85 C84 C87 108.0(4) . . ?
C85 C84 C86 111.5(4) . . ?
C87 C84 C86 107.7(3) . . ?
C85 C84 C80 111.0(2) . . ?
C87 C84 C80 111.6(2) . . ?
C86 C84 C80 107.1(3) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C91A C88A C82 110.6(11) . . ?
C91A C88A C89A 107.5(10) . . ?
C82 C88A C89A 111.8(6) . . ?
C91A C88A C90A 110.2(12) . . ?
C82 C88A C90A 113.0(8) . . ?
C89A C88A C90A 103.5(9) . . ?
C88A C89A H89A 109.5 . . ?
C88A C89A H89B 109.5 . . ?
H89A C89A H89B 109.5 . . ?
C88A C89A H89C 109.5 . . ?
H89A C89A H89C 109.5 . . ?
H89B C89A H89C 109.5 . . ?
C88A C90A H90A 109.5 . . ?
C88A C90A H90B 109.5 . . ?
H90A C90A H90B 109.5 . . ?
C88A C90A H90C 109.5 . . ?
H90A C90A H90C 109.5 . . ?
H90B C90A H90C 109.5 . . ?
C88A C91A H91A 109.5 . . ?
C88A C91A H91B 109.5 . . ?
H91A C91A H91B 109.5 . . ?
C88A C91A H91C 109.5 . . ?
H91A C91A H91C 109.5 . . ?
H91B C91A H91C 109.5 . . ?
C90B C88B C89B 113.6(15) . . ?
C90B C88B C91B 111.2(16) . . ?
C89B C88B C91B 105.7(14) . . ?
C90B C88B C82 104.6(12) . . ?
C89B C88B C82 113.5(12) . . ?
C91B C88B C82 108.3(13) . . ?
C88B C89B H89D 109.5 . . ?
C88B C89B H89E 109.5 . . ?
H89D C89B H89E 109.5 . . ?
C88B C89B H89F 109.5 . . ?
H89D C89B H89F 109.5 . . ?
H89E C89B H89F 109.5 . . ?
C88B C90B H90D 109.5 . . ?
C88B C90B H90E 109.5 . . ?
H90D C90B H90E 109.5 . . ?
C88B C90B H90F 109.5 . . ?
H90D C90B H90F 109.5 . . ?
H90E C90B H90F 109.5 . . ?
C88B C91B H91D 109.5 . . ?
C88B C91B H91E 109.5 . . ?
H91D C91B H91E 109.5 . . ?
C88B C91B H91F 109.5 . . ?
H91D C91B H91F 109.5 . . ?
H91E C91B H91F 109.5 . . ?
C94 O8 H8 115.9 . . ?
O5 C92 H92A 109.5 . . ?
O5 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O5 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C95 O9 H9 108.7 . . ?
O7 C93 H93A 109.5 . . ?
O7 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
O7 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C96 O10 H10 105.0 . . ?
O8 C94 H94A 109.5 . . ?
O8 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
O8 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C97 O11 H11 105.4 . . ?
O9 C95 H95A 109.5 . . ?
O9 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
O9 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O10 C96 H96A 109.5 . . ?
O10 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
O10 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O11 C97 H97A 109.5 . . ?
O11 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
O11 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C98 O12 H12 109.5 . . ?
O12 C98 H98A 109.5 . . ?
O12 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
O12 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?

_refine_diff_density_max         2.092
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1846794'
loop_
_audit_author_name
_audit_author_address
'Lise-Marie Chamoreau'
;Sorbonne Universite - CNRS - IPCM UMR8232 
France
;
_audit_update_record             
;
2018-06-01 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C166 H240 Mn4 N17 O14 Zn2, Zn Cl4, 7(C H4 O), 3(H2 O)'
_chemical_formula_sum            'C194 H240 Cl4 Mn4 N17 O27 Zn3'
_chemical_formula_weight         3799.69

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'
Mn Mn -0.5299 2.8052 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.1358(12)
_cell_length_b                   16.5212(10)
_cell_length_c                   22.9401(16)
_cell_angle_alpha                89.629(5)
_cell_angle_beta                 72.981(5)
_cell_angle_gamma                73.972(5)
_cell_volume                     5254.7(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5828
_cell_measurement_theta_min      3.58
_cell_measurement_theta_max      47.18

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             1997
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    3.254
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_T_max  0.749
_exptl_absorpt_process_details   
; 
SADABS, Bruker AXS Inc., Madison, 
Wisconsin, USA. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus sealed tube'
_diffrn_radiation_monochromator  'multi layer miror'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18995
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.187
_diffrn_reflns_theta_max         47.321
_diffrn_reflns_theta_full        47.321
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             9405
_reflns_number_gt                6549
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1726P)²+8.7925P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9405
_refine_ls_number_parameters     1123
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0843
_refine_ls_wR_factor_ref         0.2657
_refine_ls_wR_factor_gt          0.2395
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.002

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
Mn1 Mn 0.56488(11) 0.86719(9) 0.74861(7) 0.0581(5) Uani 1 1 d . . . . .
Mn2 Mn 0.20546(10) 0.84151(8) 0.78061(6) 0.0477(5) Uani 1 1 d . . . . .
Zn1 Zn 0.45720(10) 0.37054(7) 0.55046(5) 0.0602(5) Uani 1 1 d . . . . .
O1 O 0.6276(5) 0.8761(4) 0.8069(3) 0.0664(18) Uani 1 1 d . . . . .
O2 O 0.5061(5) 0.9814(4) 0.7568(3) 0.0704(19) Uani 1 1 d . . . . .
O3 O 0.2816(4) 0.8056(3) 0.8328(2) 0.0523(16) Uani 1 1 d . . . . .
O4 O 0.1506(4) 0.9512(3) 0.8189(2) 0.0530(16) Uani 1 1 d . . . . .
O5 O 0.6981(4) 0.8628(3) 0.6642(2) 0.0558(16) Uiso 1 1 d . . . . .
O6 O 0.3165(5) 0.8779(3) 0.7077(3) 0.0537(16) Uani 1 1 d . . . . .
O7 O 0.0845(5) 0.7957(4) 0.8425(3) 0.0706(18) Uani 1 1 d D . . . .
N1 N 0.5966(5) 0.7431(4) 0.7533(3) 0.0527(19) Uani 1 1 d . . . . .
N2 N 0.4731(6) 0.8449(4) 0.7104(3) 0.0504(19) Uani 1 1 d . . . . .
N3 N 0.6006(6) 0.3072(5) 0.5640(3) 0.063(2) Uani 1 1 d . . . . .
N4 N 0.4984(8) 0.2500(5) 0.5080(4) 0.063(2) Uani 1 1 d . . . . .
N5 N 0.3471(6) 0.3705(5) 0.5024(3) 0.059(2) Uani 1 1 d . . . . .
N6 N 0.2467(5) 0.7266(4) 0.7389(3) 0.0450(18) Uani 1 1 d . . . . .
N7 N 0.1292(5) 0.8669(4) 0.7220(3) 0.0496(19) Uani 1 1 d . . . . .
N8 N 0.4929(6) 0.4685(5) 0.5099(4) 0.059(2) Uani 0.5 1 d . . P A 1
C92 C 0.4929(6) 0.4685(5) 0.5099(4) 0.059(2) Uani 0.5 1 d . . P A -1
N9 N 0.3273(8) 0.4356(5) 0.6847(5) 0.089(3) Uani 1 1 d . . . . .
C93 C 0.3739(8) 0.4076(6) 0.6374(5) 0.061(3) Uani 1 1 d . . . . .
C1 C 0.6658(7) 0.8213(7) 0.8406(5) 0.064(3) Uani 1 1 d . . . . .
C2 C 0.7024(8) 0.8491(7) 0.8860(5) 0.071(3) Uani 1 1 d . . . . .
C3 C 0.7403(9) 0.7913(9) 0.9204(5) 0.088(4) Uani 1 1 d . . . . .
H3 H 0.764531 0.810084 0.949968 0.106 Uiso 1 1 calc R U . . .
C4 C 0.7465(8) 0.7062(8) 0.9154(5) 0.084(3) Uani 1 1 d . . . . .
C5 C 0.7137(8) 0.6780(7) 0.8721(5) 0.082(3) Uani 1 1 d . . . . .
H5 H 0.717462 0.619892 0.867773 0.098 Uiso 1 1 calc R U . . .
C6 C 0.6745(7) 0.7342(7) 0.8339(5) 0.065(3) Uani 1 1 d . . . . .
C7 C 0.6934(10) 0.9429(8) 0.8952(6) 0.099(4) Uani 1 1 d . . . . .
C8 C 0.7545(12) 0.9703(8) 0.8342(8) 0.123(5) Uani 1 1 d . . . . .
H8A H 0.752554 1.029575 0.840057 0.185 Uiso 1 1 calc R U . . .
H8B H 0.727417 0.963794 0.801173 0.185 Uiso 1 1 calc R U . . .
H8C H 0.821434 0.934719 0.823429 0.185 Uiso 1 1 calc R U . . .
C9 C 0.5872(11) 0.9957(9) 0.9139(7) 0.141(6) Uani 1 1 d . . . . .
H9A H 0.551402 0.976194 0.951463 0.212 Uiso 1 1 calc R U . . .
H9B H 0.559505 0.989280 0.881105 0.212 Uiso 1 1 calc R U . . .
H9C H 0.582754 1.055316 0.920914 0.212 Uiso 1 1 calc R U . . .
C10 C 0.7314(11) 0.9595(8) 0.9478(7) 0.132(6) Uani 1 1 d . . . . .
H10A H 0.718727 1.020472 0.955740 0.198 Uiso 1 1 calc R U . . .
H10B H 0.800982 0.932047 0.936567 0.198 Uiso 1 1 calc R U . . .
H10C H 0.698660 0.936514 0.984732 0.198 Uiso 1 1 calc R U . . .
C11 C 0.7764(13) 0.6524(11) 0.9639(8) 0.086(5) Uiso 0.75 1 d D . P B 1
C12 C 0.8789(14) 0.6542(13) 0.9627(9) 0.110(7) Uiso 0.75 1 d . . P B 1
H12A H 0.876890 0.711454 0.975179 0.165 Uiso 0.75 1 calc R U P B 1
H12B H 0.923269 0.637308 0.921234 0.165 Uiso 0.75 1 calc R U P B 1
H12C H 0.901387 0.614863 0.991038 0.165 Uiso 0.75 1 calc R U P B 1
C13 C 0.7904(15) 0.5535(11) 0.9462(9) 0.105(6) Uiso 0.75 1 d . . P B 1
H13A H 0.809805 0.519201 0.977772 0.157 Uiso 0.75 1 calc R U P B 1
H13B H 0.840447 0.535094 0.906704 0.157 Uiso 0.75 1 calc R U P B 1
H13C H 0.729496 0.546703 0.943325 0.157 Uiso 0.75 1 calc R U P B 1
C14 C 0.7166(17) 0.6859(15) 1.0295(8) 0.133(8) Uiso 0.75 1 d D . P B 1
H14A H 0.740599 0.647762 1.057924 0.200 Uiso 0.75 1 calc R U P B 1
H14B H 0.648913 0.689237 1.035194 0.200 Uiso 0.75 1 calc R U P B 1
H14C H 0.721827 0.742318 1.037617 0.200 Uiso 0.75 1 calc R U P B 1
C11B C 0.815(2) 0.622(3) 0.9437(16) 0.050(11) Uiso 0.25 1 d D . P B 2
C12B C 0.916(2) 0.633(3) 0.933(2) 0.065(12) Uiso 0.25 1 d D . P B 2
H12D H 0.948227 0.597401 0.959067 0.098 Uiso 0.25 1 calc R U P B 2
H12E H 0.910167 0.692119 0.941966 0.098 Uiso 0.25 1 calc R U P B 2
H12F H 0.953791 0.615770 0.889696 0.098 Uiso 0.25 1 calc R U P B 2
C13B C 0.739(3) 0.577(3) 0.973(2) 0.077(13) Uiso 0.25 1 d D . P B 2
H13D H 0.733333 0.573206 1.016513 0.115 Uiso 0.25 1 calc R U P B 2
H13E H 0.757931 0.520354 0.952715 0.115 Uiso 0.25 1 calc R U P B 2
H13F H 0.676653 0.609545 0.968640 0.115 Uiso 0.25 1 calc R U P B 2
C14B C 0.754(5) 0.652(5) 1.010(2) 0.15(3) Uiso 0.25 1 d D . P B 2
H14D H 0.773668 0.697925 1.024679 0.219 Uiso 0.25 1 calc R U P B 2
H14E H 0.685419 0.672807 1.012480 0.219 Uiso 0.25 1 calc R U P B 2
H14F H 0.762698 0.605071 1.036266 0.219 Uiso 0.25 1 calc R U P B 2
C15 C 0.6383(7) 0.7007(6) 0.7907(5) 0.064(3) Uani 1 1 d . . . . .
H15 H 0.645583 0.641730 0.789434 0.077 Uiso 1 1 calc R U . . .
C16 C 0.5608(6) 0.7044(5) 0.7137(4) 0.048(2) Uani 1 1 d . . . . .
C17 C 0.5947(7) 0.6172(6) 0.6955(4) 0.053(2) Uani 1 1 d . . . . .
H17 H 0.643492 0.580751 0.709551 0.064 Uiso 1 1 calc R U . . .
C18 C 0.5547(7) 0.5862(5) 0.6566(4) 0.054(2) Uani 1 1 d . . . . .
C19 C 0.4848(7) 0.6404(6) 0.6354(4) 0.051(2) Uani 1 1 d . . . . .
H19 H 0.457972 0.618459 0.608683 0.061 Uiso 1 1 calc R U . . .
C20 C 0.4541(6) 0.7260(6) 0.6529(4) 0.051(2) Uani 1 1 d . . . . .
H20 H 0.407342 0.762488 0.637318 0.062 Uiso 1 1 calc R U . . .
C21 C 0.4906(6) 0.7591(5) 0.6930(4) 0.045(2) Uani 1 1 d . . . . .
C22 C 0.3869(8) 0.9012(6) 0.7113(4) 0.051(2) Uani 1 1 d . . . . .
C23 C 0.3788(7) 0.9920(6) 0.7128(4) 0.057(3) Uani 1 1 d . . . . .
C24 C 0.3075(7) 1.0438(6) 0.6923(4) 0.060(3) Uani 1 1 d . . . . .
H24 H 0.263960 1.019234 0.681586 0.072 Uiso 1 1 calc R U . . .
C25 C 0.2953(8) 1.1290(6) 0.6863(5) 0.066(3) Uani 1 1 d . . . . .
C26 C 0.3631(9) 1.1598(6) 0.7029(5) 0.078(3) Uani 1 1 d . . . . .
H26 H 0.357973 1.218076 0.699004 0.093 Uiso 1 1 calc R U . . .
C27 C 0.4355(8) 1.1139(6) 0.7242(5) 0.070(3) Uani 1 1 d . . . . .
C28 C 0.4430(8) 1.0263(6) 0.7313(5) 0.062(3) Uani 1 1 d . . . . .
C29 C 0.2179(8) 1.1862(6) 0.6645(5) 0.074(3) Uani 1 1 d . . . . .
C30 C 0.1478(10) 1.1419(8) 0.6520(7) 0.116(5) Uani 1 1 d . . . . .
H30A H 0.182588 1.098237 0.618076 0.175 Uiso 1 1 calc R U . . .
H30B H 0.096122 1.183449 0.641077 0.175 Uiso 1 1 calc R U . . .
H30C H 0.119968 1.115878 0.688672 0.175 Uiso 1 1 calc R U . . .
C31 C 0.1554(10) 1.2615(8) 0.7136(6) 0.121(5) Uani 1 1 d . . . . .
H31A H 0.125457 1.239385 0.751804 0.182 Uiso 1 1 calc R U . . .
H31B H 0.104966 1.298077 0.698686 0.182 Uiso 1 1 calc R U . . .
H31C H 0.196557 1.294240 0.721160 0.182 Uiso 1 1 calc R U . . .
C32 C 0.2636(9) 1.2214(8) 0.6056(6) 0.108(4) Uani 1 1 d . . . . .
H32A H 0.306625 1.252302 0.612885 0.162 Uiso 1 1 calc R U . . .
H32B H 0.212935 1.259812 0.591868 0.162 Uiso 1 1 calc R U . . .
H32C H 0.300670 1.174850 0.574134 0.162 Uiso 1 1 calc R U . . .
C33 C 0.5062(10) 1.1542(6) 0.7425(6) 0.087(4) Uani 1 1 d . . . . .
C34 C 0.6108(10) 1.1034(8) 0.7102(8) 0.131(5) Uani 1 1 d . . . . .
H34A H 0.619173 1.092102 0.666762 0.197 Uiso 1 1 calc R U . . .
H34B H 0.625941 1.049696 0.728824 0.197 Uiso 1 1 calc R U . . .
H34C H 0.654281 1.135735 0.714455 0.197 Uiso 1 1 calc R U . . .
C35 C 0.4866(12) 1.1558(8) 0.8120(6) 0.125(5) Uani 1 1 d . . . . .
H35A H 0.523329 1.189307 0.824375 0.188 Uiso 1 1 calc R U . . .
H35B H 0.506433 1.097921 0.823681 0.188 Uiso 1 1 calc R U . . .
H35C H 0.417596 1.181066 0.832402 0.188 Uiso 1 1 calc R U . . .
C36 C 0.4924(10) 1.2445(7) 0.7239(6) 0.106(4) Uani 1 1 d . . . . .
H36A H 0.542755 1.266264 0.730888 0.159 Uiso 1 1 calc R U . . .
H36B H 0.428918 1.280058 0.748444 0.159 Uiso 1 1 calc R U . . .
H36C H 0.496514 1.245185 0.680494 0.159 Uiso 1 1 calc R U . . .
C37 C 0.5879(7) 0.4975(7) 0.6356(4) 0.061(3) Uani 1 1 d . . . . .
C38 C 0.6126(7) 0.4258(7) 0.6164(4) 0.061(3) Uani 1 1 d . . . . .
C39 C 0.6516(9) 0.3387(6) 0.5934(4) 0.066(3) Uani 1 1 d . . . . .
C40 C 0.7364(9) 0.2906(7) 0.6020(5) 0.083(3) Uani 1 1 d . . . . .
H40 H 0.769432 0.315508 0.622758 0.099 Uiso 1 1 calc R U . . .
C41 C 0.7730(10) 0.2078(7) 0.5808(6) 0.098(4) Uani 1 1 d . . . . .
H41 H 0.830900 0.173793 0.586909 0.118 Uiso 1 1 calc R U . . .
C42 C 0.7231(11) 0.1751(7) 0.5504(5) 0.094(4) Uani 1 1 d . . . . .
H42 H 0.747382 0.117528 0.534735 0.112 Uiso 1 1 calc R U . . .
C43 C 0.6371(9) 0.2249(7) 0.5419(5) 0.075(3) Uani 1 1 d . . . . .
C44 C 0.5797(11) 0.1944(7) 0.5107(4) 0.075(3) Uani 1 1 d . . . . .
C45 C 0.6067(11) 0.1108(7) 0.4851(5) 0.098(4) Uani 1 1 d . . . . .
H45 H 0.664089 0.070598 0.487234 0.117 Uiso 1 1 calc R U . . .
C46 C 0.5459(13) 0.0893(8) 0.4565(6) 0.098(4) Uani 1 1 d . . . . .
H46 H 0.562334 0.033049 0.439242 0.118 Uiso 1 1 calc R U . . .
C47 C 0.4657(10) 0.1446(8) 0.4524(5) 0.082(3) Uani 1 1 d . . . . .
H47 H 0.425062 0.129185 0.432569 0.098 Uiso 1 1 calc R U . . .
C48 C 0.4439(9) 0.2281(6) 0.4793(4) 0.068(3) Uani 1 1 d . . . . .
C49 C 0.3610(8) 0.2957(7) 0.4750(4) 0.064(3) Uani 1 1 d . . . . .
C50 C 0.3026(10) 0.2839(8) 0.4406(5) 0.088(4) Uani 1 1 d . . . . .
H50 H 0.314143 0.229643 0.421256 0.106 Uiso 1 1 calc R U . . .
C51 C 0.2290(10) 0.3498(9) 0.4345(5) 0.099(4) Uani 1 1 d . . . . .
H51 H 0.188944 0.341420 0.411436 0.119 Uiso 1 1 calc R U . . .
C52 C 0.2131(8) 0.4293(8) 0.4624(5) 0.084(3) Uani 1 1 d . . . . .
H52 H 0.163394 0.476889 0.458601 0.101 Uiso 1 1 calc R U . . .
C53 C 0.2760(9) 0.4347(8) 0.4969(4) 0.070(3) Uani 1 1 d . . . . .
C54 C 0.2592(7) 0.5122(7) 0.5307(5) 0.070(3) Uani 1 1 d . . . . .
C55 C 0.2347(7) 0.5814(7) 0.5567(4) 0.062(3) Uani 1 1 d . . . . .
C56 C 0.2082(7) 0.6588(6) 0.5959(4) 0.059(3) Uani 1 1 d . . . . .
C57 C 0.2416(7) 0.6531(6) 0.6467(4) 0.057(3) Uani 1 1 d . . . . .
H57 H 0.282166 0.601297 0.653876 0.069 Uiso 1 1 calc R U . . .
C58 C 0.2151(6) 0.7234(5) 0.6862(4) 0.047(2) Uani 1 1 d . . . . .
C59 C 0.1544(7) 0.7990(6) 0.6770(4) 0.053(2) Uani 1 1 d . . . . .
C60 C 0.1227(7) 0.8033(6) 0.6255(5) 0.066(3) Uani 1 1 d . . . . .
H60 H 0.081976 0.854753 0.618015 0.079 Uiso 1 1 calc R U . . .
C61 C 0.1498(8) 0.7342(6) 0.5862(5) 0.071(3) Uani 1 1 d . . . . .
H61 H 0.128167 0.737827 0.551112 0.085 Uiso 1 1 calc R U . . .
C62 C 0.3023(6) 0.6601(5) 0.7553(4) 0.046(2) Uani 1 1 d . . . . .
H62 H 0.314347 0.607638 0.733342 0.055 Uiso 1 1 calc R U . . .
C63 C 0.3459(6) 0.6584(5) 0.8019(4) 0.047(2) Uani 1 1 d . . . . .
C64 C 0.4039(6) 0.5788(5) 0.8098(4) 0.049(2) Uani 1 1 d . . . . .
H64 H 0.412585 0.531531 0.783173 0.059 Uiso 1 1 calc R U . . .
C65 C 0.4478(6) 0.5677(5) 0.8545(4) 0.050(2) Uani 1 1 d . . . . .
C66 C 0.4346(7) 0.6404(5) 0.8917(4) 0.055(2) Uani 1 1 d . . . . .
H66 H 0.465935 0.633769 0.922466 0.066 Uiso 1 1 calc R U . . .
C67 C 0.3794(6) 0.7202(5) 0.8865(4) 0.047(2) Uani 1 1 d . . . . .
C68 C 0.3340(6) 0.7313(5) 0.8400(4) 0.044(2) Uani 1 1 d . . . . .
C69 C 0.5095(7) 0.4810(5) 0.8643(5) 0.063(3) Uani 1 1 d . . . . .
C70 C 0.5285(12) 0.4148(10) 0.8164(7) 0.092(5) Uiso 0.75 1 d . . P C 1
H70A H 0.577756 0.422370 0.779813 0.138 Uiso 0.75 1 calc R U P C 1
H70B H 0.468946 0.418317 0.806373 0.138 Uiso 0.75 1 calc R U P C 1
H70C H 0.551440 0.359315 0.830976 0.138 Uiso 0.75 1 calc R U P C 1
C71 C 0.458(2) 0.4512(17) 0.9200(13) 0.149(11) Uiso 0.75 1 d . . P C 1
H71A H 0.442861 0.492678 0.954452 0.224 Uiso 0.75 1 calc R U P C 1
H71B H 0.398351 0.443570 0.915761 0.224 Uiso 0.75 1 calc R U P C 1
H71C H 0.498718 0.397093 0.927454 0.224 Uiso 0.75 1 calc R U P C 1
C72 C 0.5927(15) 0.4841(13) 0.8860(10) 0.116(7) Uiso 0.75 1 d . . P C 1
H72A H 0.625765 0.427178 0.893958 0.174 Uiso 0.75 1 calc R U P C 1
H72B H 0.569021 0.521438 0.923729 0.174 Uiso 0.75 1 calc R U P C 1
H72C H 0.637898 0.505867 0.854536 0.174 Uiso 0.75 1 calc R U P C 1
C70B C 0.459(3) 0.414(3) 0.860(2) 0.084(13) Uiso 0.25 1 d . . P C 2
H70D H 0.450904 0.411899 0.818679 0.126 Uiso 0.25 1 calc R U P C 2
H70E H 0.395243 0.428841 0.890426 0.126 Uiso 0.25 1 calc R U P C 2
H70F H 0.497616 0.358849 0.866335 0.126 Uiso 0.25 1 calc R U P C 2
C71B C 0.451(3) 0.471(3) 0.9430(19) 0.048(11) Uiso 0.25 1 d . . P C 2
H71D H 0.483597 0.416775 0.954953 0.072 Uiso 0.25 1 calc R U P C 2
H71E H 0.383623 0.475332 0.948778 0.072 Uiso 0.25 1 calc R U P C 2
H71F H 0.455410 0.517058 0.968362 0.072 Uiso 0.25 1 calc R U P C 2
C72B C 0.618(2) 0.4887(17) 0.8553(14) 0.015(7) Uiso 0.25 1 d . . P C 2
H72D H 0.645188 0.503136 0.813565 0.023 Uiso 0.25 1 calc R U P C 2
H72E H 0.659440 0.434561 0.862137 0.023 Uiso 0.25 1 calc R U P C 2
H72F H 0.615260 0.532874 0.884654 0.023 Uiso 0.25 1 calc R U P C 2
C73 C 0.3620(7) 0.7949(5) 0.9320(4) 0.056(3) Uani 1 1 d . . . . .
C74 C 0.4196(8) 0.7701(6) 0.9778(5) 0.077(3) Uani 1 1 d . . . . .
H74A H 0.406185 0.819003 1.006283 0.116 Uiso 1 1 calc R U . . .
H74B H 0.488678 0.751131 0.955629 0.116 Uiso 1 1 calc R U . . .
H74C H 0.400590 0.724157 1.000721 0.116 Uiso 1 1 calc R U . . .
C75 C 0.2540(7) 0.8225(6) 0.9681(4) 0.069(3) Uani 1 1 d . . . . .
H75A H 0.236526 0.775268 0.989850 0.103 Uiso 1 1 calc R U . . .
H75B H 0.215966 0.839731 0.939775 0.103 Uiso 1 1 calc R U . . .
H75C H 0.240649 0.870215 0.997684 0.103 Uiso 1 1 calc R U . . .
C76 C 0.3913(7) 0.8680(6) 0.8991(4) 0.066(3) Uani 1 1 d . . . . .
H76A H 0.358673 0.882918 0.867736 0.099 Uiso 1 1 calc R U . . .
H76B H 0.461293 0.851218 0.879713 0.099 Uiso 1 1 calc R U . . .
H76C H 0.372845 0.916879 0.928583 0.099 Uiso 1 1 calc R U . . .
C77 C 0.0603(7) 0.9367(6) 0.7252(4) 0.050(2) Uani 1 1 d . . . . .
H77 H 0.025092 0.940261 0.696651 0.060 Uiso 1 1 calc R U . . .
C78 C 0.0341(7) 1.0071(6) 0.7677(4) 0.054(2) Uani 1 1 d . . . . .
C79 C -0.0445(7) 1.0756(6) 0.7632(4) 0.063(3) Uani 1 1 d . . . . .
H79 H -0.077277 1.070005 0.734591 0.076 Uiso 1 1 calc R U . . .
C80 C -0.0736(7) 1.1493(6) 0.7996(5) 0.062(3) Uani 1 1 d . . . . .
C81 C -0.0212(7) 1.1554(6) 0.8405(4) 0.062(3) Uani 1 1 d . . . . .
H81 H -0.039884 1.207205 0.864714 0.074 Uiso 1 1 calc R U . . .
C82 C 0.0550(7) 1.0920(5) 0.8480(4) 0.053(2) Uani 1 1 d . . . . .
C83 C 0.0822(7) 1.0141(6) 0.8109(4) 0.049(2) Uani 1 1 d . . . . .
C84 C -0.1610(8) 1.2229(6) 0.7971(5) 0.072(3) Uani 1 1 d . . . . .
C85 C -0.1965(11) 1.2083(9) 0.7440(7) 0.144(7) Uani 1 1 d . . . . .
H85A H -0.215344 1.155885 0.747958 0.216 Uiso 1 1 calc R U . . .
H85B H -0.144795 1.203778 0.705555 0.216 Uiso 1 1 calc R U . . .
H85C H -0.252211 1.255782 0.744142 0.216 Uiso 1 1 calc R U . . .
C86 C -0.2406(10) 1.2312(8) 0.8542(7) 0.119(5) Uani 1 1 d . . . . .
H86A H -0.217247 1.235662 0.889309 0.179 Uiso 1 1 calc R U . . .
H86B H -0.264235 1.181329 0.856311 0.179 Uiso 1 1 calc R U . . .
H86C H -0.293105 1.281940 0.854954 0.179 Uiso 1 1 calc R U . . .
C87 C -0.1321(10) 1.3046(7) 0.7911(8) 0.140(6) Uani 1 1 d . . . . .
H87A H -0.178991 1.347522 0.777182 0.210 Uiso 1 1 calc R U . . .
H87B H -0.067965 1.294217 0.761344 0.210 Uiso 1 1 calc R U . . .
H87C H -0.130861 1.324475 0.830909 0.210 Uiso 1 1 calc R U . . .
C88 C 0.1050(7) 1.1034(5) 0.8934(4) 0.058(3) Uani 1 1 d . . . . .
C89 C 0.2132(8) 1.0895(6) 0.8624(5) 0.081(3) Uani 1 1 d . . . . .
H89A H 0.243114 1.030901 0.844865 0.121 Uiso 1 1 calc R U . . .
H89B H 0.243393 1.100917 0.892640 0.121 Uiso 1 1 calc R U . . .
H89C H 0.222323 1.127822 0.829783 0.121 Uiso 1 1 calc R U . . .
C90 C 0.0899(8) 1.0425(6) 0.9427(5) 0.080(3) Uani 1 1 d . . . . .
H90A H 0.020602 1.051659 0.962197 0.120 Uiso 1 1 calc R U . . .
H90B H 0.119858 1.052204 0.973540 0.120 Uiso 1 1 calc R U . . .
H90C H 0.119332 0.984294 0.924305 0.120 Uiso 1 1 calc R U . . .
C91 C 0.0661(8) 1.1945(6) 0.9257(5) 0.082(3) Uani 1 1 d . . . . .
H91A H 0.079183 1.235077 0.895318 0.122 Uiso 1 1 calc R U . . .
H91B H 0.098253 1.198079 0.956583 0.122 Uiso 1 1 calc R U . . .
H91C H -0.003587 1.207655 0.945463 0.122 Uiso 1 1 calc R U . . .
C94 C 0.006(3) 0.846(3) 0.8857(18) 0.16(3) Uani 0.56(14) 1 d D . P D 1
H94A H -0.035968 0.811653 0.906394 0.197 Uiso 0.56(14) 1 calc R U P D 1
H94B H 0.026767 0.871372 0.915775 0.197 Uiso 0.56(14) 1 calc R U P D 1
H94C H -0.030116 0.890510 0.866069 0.197 Uiso 0.56(14) 1 calc R U P D 1
C94A C 0.018(6) 0.827(6) 0.898(4) 0.17(3) Uani 0.44(14) 1 d D . P D 2
H94D H -0.023058 0.789442 0.910742 0.205 Uiso 0.44(14) 1 calc R U P D 2
H94E H 0.051705 0.829553 0.928146 0.205 Uiso 0.44(14) 1 calc R U P D 2
H94F H -0.021336 0.883430 0.894427 0.205 Uiso 0.44(14) 1 calc R U P D 2
Zn2 Zn 0.8910(3) -0.0789(3) 0.5297(3) 0.1400(16) Uani 0.5 1 d . . P E 1
Cl1 Cl 0.7309(5) -0.0562(4) 0.5511(4) 0.111(2) Uani 0.5 1 d . . P E 1
Cl2 Cl 0.9203(8) -0.0132(5) 0.6112(5) 0.185(5) Uani 0.5 1 d . . P E 1
Cl3 Cl 0.9429(16) -0.0075(13) 0.4443(10) 0.328(9) Uiso 0.5 1 d . . P E 1
Cl4 Cl 0.9847(17) -0.254(2) 0.4954(15) 0.51(2) Uani 0.5 1 d . . P F 1
O81 O 0.845(2) -0.1041(19) 0.5807(14) 0.188(11) Uiso 0.5 1 d . . P G 2
O82 O 1.060(3) -0.412(3) 0.3935(19) 0.289(17) Uiso 0.5 1 d . . P H 2
O11 O 0.807(3) -0.041(2) 0.4957(19) 0.264(15) Uiso 0.5 1 d . . P E 1
O8 O 0.8163(14) 0.5269(12) 0.7249(9) 0.253(7) Uiso 1 1 d . . . I 1
C100 C 0.825(3) 0.457(3) 0.680(2) 0.203(17) Uiso 0.5 1 d . . P I 1
C104 C 0.941(10) 0.555(8) 0.698(6) 0.52(7) Uiso 0.5 1 d . . P J 1
O90 O 0.131(3) 0.256(2) 0.3152(17) 0.248(14) Uiso 0.5 1 d . . P K 1
C103 C 0.081(4) 0.255(3) 0.270(3) 0.23(2) Uiso 0.5 1 d . . P K 1
O9 O 0.1952(10) 0.4946(9) 0.7989(6) 0.188(5) Uiso 1 1 d . . . L 1
C101 C 0.177(2) 0.423(2) 0.8345(14) 0.263(12) Uiso 1 1 d . . . L 1
O10 O 0.1267(7) 0.6345(6) 0.8700(4) 0.128(3) Uiso 1 1 d . . . M 1
C102 C 0.1604(12) 0.6163(10) 0.9257(8) 0.138(5) Uiso 1 1 d . . . M 1


_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
Mn1 O2 1.835(6) . ?
Mn1 O1 1.881(6) . ?
Mn1 N2 1.958(7) . ?
Mn1 N1 1.982(7) . ?
Mn1 O5 2.337(6) . ?
Mn2 O4 1.874(6) . ?
Mn2 O3 1.880(6) . ?
Mn2 N6 1.982(6) . ?
Mn2 N7 1.987(7) . ?
Mn2 O6 2.209(6) . ?
Mn2 O7 2.274(7) . ?
Zn1 C92 1.987(7) . ?
Zn1 N8 1.987(7) . ?
Zn1 C93 2.015(12) . ?
Zn1 N4 2.071(8) . ?
Zn1 N3 2.245(8) . ?
Zn1 N5 2.253(8) . ?
O1 C1 1.308(11) . ?
O2 C28 1.317(11) . ?
O3 C68 1.304(9) . ?
O4 C83 1.303(9) . ?
O6 C22 1.252(10) . ?
O7 C94 1.37(2) . ?
O7 C94A 1.36(2) . ?
N1 C15 1.298(11) . ?
N1 C16 1.421(10) . ?
N2 C22 1.372(11) . ?
N2 C21 1.407(10) . ?
N3 C43 1.357(12) . ?
N3 C39 1.362(12) . ?
N4 C48 1.316(13) . ?
N4 C44 1.334(13) . ?
N5 C53 1.322(12) . ?
N5 C49 1.324(12) . ?
N6 C62 1.312(10) . ?
N6 C58 1.432(10) . ?
N7 C77 1.310(10) . ?
N7 C59 1.420(10) . ?
N8 N8 1.181(14) 2_666 ?
N9 C93 1.126(11) . ?
C1 C6 1.413(13) . ?
C1 C2 1.445(13) . ?
C2 C3 1.348(14) . ?
C2 C7 1.529(15) . ?
C3 C4 1.386(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.369(14) . ?
C4 C11 1.515(18) . ?
C4 C11B 1.74(4) . ?
C5 C6 1.404(13) . ?
C5 H5 0.9500 . ?
C6 C15 1.443(13) . ?
C7 C9 1.536(17) . ?
C7 C10 1.537(15) . ?
C7 C8 1.576(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.526(18) . ?
C11 C12 1.55(2) . ?
C11 C13 1.63(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11B C13B 1.53(2) . ?
C11B C12B 1.53(2) . ?
C11B C14B 1.54(2) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B C14B 1.61(8) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15 H15 0.9500 . ?
C16 C21 1.389(11) . ?
C16 C17 1.410(12) . ?
C17 C18 1.384(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.390(12) . ?
C18 C37 1.447(14) . ?
C19 C20 1.383(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(11) . ?
C20 H20 0.9500 . ?
C22 C23 1.471(12) . ?
C23 C24 1.378(12) . ?
C23 C28 1.412(13) . ?
C24 C25 1.380(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(14) . ?
C25 C29 1.497(14) . ?
C26 C27 1.365(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.433(13) . ?
C27 C33 1.557(15) . ?
C29 C32 1.519(15) . ?
C29 C30 1.535(15) . ?
C29 C31 1.568(15) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C36 1.523(14) . ?
C33 C35 1.533(16) . ?
C33 C34 1.533(17) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.183(13) . ?
C38 C39 1.433(15) . ?
C39 C40 1.378(14) . ?
C40 C41 1.359(14) . ?
C40 H40 0.9500 . ?
C41 C42 1.375(16) . ?
C41 H41 0.9500 . ?
C42 C43 1.402(15) . ?
C42 H42 0.9500 . ?
C43 C44 1.460(15) . ?
C44 C45 1.407(14) . ?
C45 C46 1.393(17) . ?
C45 H45 0.9500 . ?
C46 C47 1.330(16) . ?
C46 H46 0.9500 . ?
C47 C48 1.426(14) . ?
C47 H47 0.9500 . ?
C48 C49 1.459(14) . ?
C49 C50 1.396(15) . ?
C50 C51 1.366(16) . ?
C50 H50 0.9500 . ?
C51 C52 1.391(15) . ?
C51 H51 0.9500 . ?
C52 C53 1.425(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.423(15) . ?
C54 C55 1.203(13) . ?
C55 C56 1.458(15) . ?
C56 C61 1.373(12) . ?
C56 C57 1.394(12) . ?
C57 C58 1.369(11) . ?
C57 H57 0.9500 . ?
C58 C59 1.386(11) . ?
C59 C60 1.396(12) . ?
C60 C61 1.348(12) . ?
C60 H60 0.9500 . ?
C61 H61 0.9500 . ?
C62 C63 1.409(11) . ?
C62 H62 0.9500 . ?
C63 C64 1.409(11) . ?
C63 C68 1.431(11) . ?
C64 C65 1.362(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.411(12) . ?
C65 C69 1.534(12) . ?
C66 C67 1.379(11) . ?
C66 H66 0.9500 . ?
C67 C68 1.416(11) . ?
C67 C73 1.536(12) . ?
C69 C71 1.45(3) . ?
C69 C70B 1.53(4) . ?
C69 C70 1.464(17) . ?
C69 C72 1.50(2) . ?
C69 C72B 1.64(3) . ?
C69 C71B 1.79(4) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C70B H70D 0.9800 . ?
C70B H70E 0.9800 . ?
C70B H70F 0.9800 . ?
C71B H71D 0.9800 . ?
C71B H71E 0.9800 . ?
C71B H71F 0.9800 . ?
C72B H72D 0.9800 . ?
C72B H72E 0.9800 . ?
C72B H72F 0.9800 . ?
C73 C76 1.520(13) . ?
C73 C74 1.538(12) . ?
C73 C75 1.538(13) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.412(12) . ?
C77 H77 0.9500 . ?
C78 C83 1.413(12) . ?
C78 C79 1.426(12) . ?
C79 C80 1.369(13) . ?
C79 H79 0.9500 . ?
C80 C81 1.414(13) . ?
C80 C84 1.546(13) . ?
C81 C82 1.379(12) . ?
C81 H81 0.9500 . ?
C82 C83 1.437(12) . ?
C82 C88 1.497(12) . ?
C84 C86 1.474(16) . ?
C84 C85 1.512(15) . ?
C84 C87 1.522(15) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 C90 1.519(13) . ?
C88 C89 1.534(14) . ?
C88 C91 1.558(12) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94A H94D 0.9800 . ?
C94A H94E 0.9800 . ?
C94A H94F 0.9800 . ?
Zn2 O11 1.66(4) . ?
Zn2 Cl1 2.249(9) . ?
Zn2 Cl3 2.33(2) . ?
Zn2 Cl2 2.376(10) . ?
Cl1 O11 1.52(4) . ?
Cl2 Cl3 2.21(3) 2_756 ?
O8 C100 1.50(5) . ?
O90 C103 1.46(5) . ?
O9 C101 1.48(3) . ?
O10 C102 1.508(17) . ?

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
O2 Mn1 O1 92.3(3) . . ?
O2 Mn1 N2 91.8(3) . . ?
O1 Mn1 N2 161.5(3) . . ?
O2 Mn1 N1 165.7(3) . . ?
O1 Mn1 N1 90.3(3) . . ?
N2 Mn1 N1 81.5(3) . . ?
O2 Mn1 O5 98.5(3) . . ?
O1 Mn1 O5 94.9(3) . . ?
N2 Mn1 O5 102.3(2) . . ?
N1 Mn1 O5 95.3(3) . . ?
O4 Mn2 O3 94.1(2) . . ?
O4 Mn2 N6 172.5(3) . . ?
O3 Mn2 N6 91.8(3) . . ?
O4 Mn2 N7 91.8(3) . . ?
O3 Mn2 N7 174.0(3) . . ?
N6 Mn2 N7 82.2(3) . . ?
O4 Mn2 O6 93.5(2) . . ?
O3 Mn2 O6 96.5(2) . . ?
N6 Mn2 O6 90.4(2) . . ?
N7 Mn2 O6 84.0(3) . . ?
O4 Mn2 O7 92.0(2) . . ?
O3 Mn2 O7 91.0(2) . . ?
N6 Mn2 O7 83.3(3) . . ?
N7 Mn2 O7 87.9(3) . . ?
O6 Mn2 O7 170.3(2) . . ?
C92 Zn1 N8 0.0 . . ?
C92 Zn1 C93 109.6(3) . . ?
N8 Zn1 C93 109.6(3) . . ?
C92 Zn1 N4 124.3(3) . . ?
N8 Zn1 N4 124.3(3) . . ?
C93 Zn1 N4 126.0(3) . . ?
C92 Zn1 N3 96.8(3) . . ?
N8 Zn1 N3 96.8(3) . . ?
C93 Zn1 N3 101.3(3) . . ?
N4 Zn1 N3 75.0(4) . . ?
C92 Zn1 N5 94.5(3) . . ?
N8 Zn1 N5 94.5(3) . . ?
C93 Zn1 N5 102.1(4) . . ?
N4 Zn1 N5 74.6(4) . . ?
N3 Zn1 N5 148.8(3) . . ?
C1 O1 Mn1 132.7(6) . . ?
C28 O2 Mn1 130.0(6) . . ?
C68 O3 Mn2 132.0(5) . . ?
C83 O4 Mn2 131.1(5) . . ?
C22 O6 Mn2 129.4(5) . . ?
C94 O7 Mn2 125(2) . . ?
C94A O7 Mn2 132.6(19) . . ?
C15 N1 C16 122.2(8) . . ?
C15 N1 Mn1 125.9(6) . . ?
C16 N1 Mn1 111.7(6) . . ?
C22 N2 C21 119.2(7) . . ?
C22 N2 Mn1 125.2(6) . . ?
C21 N2 Mn1 114.1(6) . . ?
C43 N3 C39 117.3(9) . . ?
C43 N3 Zn1 113.5(8) . . ?
C39 N3 Zn1 129.1(6) . . ?
C48 N4 C44 120.3(9) . . ?
C48 N4 Zn1 120.0(8) . . ?
C44 N4 Zn1 119.7(7) . . ?
C53 N5 C49 118.8(9) . . ?
C53 N5 Zn1 128.3(6) . . ?
C49 N5 Zn1 112.8(8) . . ?
C62 N6 C58 122.4(7) . . ?
C62 N6 Mn2 124.1(6) . . ?
C58 N6 Mn2 113.4(5) . . ?
C77 N7 C59 122.8(7) . . ?
C77 N7 Mn2 124.6(6) . . ?
C59 N7 Mn2 112.6(6) . . ?
N8 N8 Zn1 173.7(11) 2_666 . ?
N9 C93 Zn1 173.7(9) . . ?
O1 C1 C6 122.5(9) . . ?
O1 C1 C2 119.9(9) . . ?
C6 C1 C2 117.6(10) . . ?
C3 C2 C1 118.5(10) . . ?
C3 C2 C7 122.3(10) . . ?
C1 C2 C7 119.2(10) . . ?
C2 C3 C4 124.3(10) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C5 C4 C3 118.4(10) . . ?
C5 C4 C11 123.5(12) . . ?
C3 C4 C11 117.6(11) . . ?
C5 C4 C11B 110.7(15) . . ?
C3 C4 C11B 129.2(15) . . ?
C4 C5 C6 120.6(10) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.6(9) . . ?
C5 C6 C15 117.6(9) . . ?
C1 C6 C15 121.6(10) . . ?
C2 C7 C9 110.7(11) . . ?
C2 C7 C10 110.9(11) . . ?
C9 C7 C10 105.7(11) . . ?
C2 C7 C8 108.4(10) . . ?
C9 C7 C8 111.9(12) . . ?
C10 C7 C8 109.3(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C11 C14 114.6(14) . . ?
C4 C11 C12 109.2(14) . . ?
C14 C11 C12 102.4(15) . . ?
C4 C11 C13 110.0(13) . . ?
C14 C11 C13 115.9(16) . . ?
C12 C11 C13 103.6(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13B C11B C12B 151(4) . . ?
C13B C11B C14B 63(3) . . ?
C12B C11B C14B 110(4) . . ?
C13B C11B C4 100(2) . . ?
C12B C11B C4 108(2) . . ?
C14B C11B C4 92(4) . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C13B C14B 59(2) . . ?
C11B C13B H13D 109.5 . . ?
C14B C13B H13D 60.7 . . ?
C11B C13B H13E 109.5 . . ?
C14B C13B H13E 154.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
C14B C13B H13F 96.0 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C11B C14B C13B 57.9(19) . . ?
C11B C14B H14D 109.5 . . ?
C13B C14B H14D 167.3 . . ?
C11B C14B H14E 109.5 . . ?
C13B C14B H14E 77.2 . . ?
H14D C14B H14E 109.5 . . ?
C11B C14B H14F 109.5 . . ?
C13B C14B H14F 77.2 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
N1 C15 C6 126.6(9) . . ?
N1 C15 H15 116.7 . . ?
C6 C15 H15 116.7 . . ?
C21 C16 C17 122.0(8) . . ?
C21 C16 N1 115.1(7) . . ?
C17 C16 N1 122.9(8) . . ?
C18 C17 C16 118.0(8) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C17 C18 C19 120.4(8) . . ?
C17 C18 C37 120.5(9) . . ?
C19 C18 C37 119.0(8) . . ?
C20 C19 C18 120.5(8) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.8(9) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C16 118.3(8) . . ?
C20 C21 N2 127.1(8) . . ?
C16 C21 N2 114.2(7) . . ?
O6 C22 N2 122.4(8) . . ?
O6 C22 C23 118.8(9) . . ?
N2 C22 C23 118.7(9) . . ?
C24 C23 C28 119.9(9) . . ?
C24 C23 C22 117.1(9) . . ?
C28 C23 C22 122.9(10) . . ?
C23 C24 C25 124.2(9) . . ?
C23 C24 H24 117.9 . . ?
C25 C24 H24 117.9 . . ?
C24 C25 C26 114.0(9) . . ?
C24 C25 C29 124.8(10) . . ?
C26 C25 C29 121.1(9) . . ?
C27 C26 C25 126.2(9) . . ?
C27 C26 H26 116.9 . . ?
C25 C26 H26 116.9 . . ?
C26 C27 C28 117.5(9) . . ?
C26 C27 C33 122.4(9) . . ?
C28 C27 C33 120.1(10) . . ?
O2 C28 C23 122.3(8) . . ?
O2 C28 C27 119.5(9) . . ?
C23 C28 C27 118.1(10) . . ?
C25 C29 C32 109.5(9) . . ?
C25 C29 C30 113.4(9) . . ?
C32 C29 C30 107.8(10) . . ?
C25 C29 C31 110.7(9) . . ?
C32 C29 C31 108.9(9) . . ?
C30 C29 C31 106.5(10) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 C35 108.7(10) . . ?
C36 C33 C34 108.1(11) . . ?
C35 C33 C34 109.8(11) . . ?
C36 C33 C27 110.6(10) . . ?
C35 C33 C27 109.4(10) . . ?
C34 C33 C27 110.2(9) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C18 176.9(10) . . ?
C37 C38 C39 174.5(11) . . ?
N3 C39 C40 122.9(9) . . ?
N3 C39 C38 116.8(10) . . ?
C40 C39 C38 120.3(10) . . ?
C41 C40 C39 120.4(11) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 117.6(11) . . ?
C40 C41 H41 121.2 . . ?
C42 C41 H41 121.2 . . ?
C41 C42 C43 121.4(10) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 H42 119.3 . . ?
N3 C43 C42 120.5(11) . . ?
N3 C43 C44 115.1(11) . . ?
C42 C43 C44 124.5(11) . . ?
N4 C44 C45 120.8(12) . . ?
N4 C44 C43 116.5(9) . . ?
C45 C44 C43 122.6(13) . . ?
C46 C45 C44 117.2(13) . . ?
C46 C45 H45 121.4 . . ?
C44 C45 H45 121.4 . . ?
C47 C46 C45 122.6(11) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C46 C47 C48 116.6(12) . . ?
C46 C47 H47 121.7 . . ?
C48 C47 H47 121.7 . . ?
N4 C48 C47 122.5(12) . . ?
N4 C48 C49 115.5(9) . . ?
C47 C48 C49 122.0(12) . . ?
N5 C49 C50 121.3(11) . . ?
N5 C49 C48 116.7(9) . . ?
C50 C49 C48 121.8(11) . . ?
C51 C50 C49 120.4(11) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 119.6(11) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C53 115.8(11) . . ?
C51 C52 H52 122.1 . . ?
C53 C52 H52 122.1 . . ?
N5 C53 C52 124.1(10) . . ?
N5 C53 C54 116.8(10) . . ?
C52 C53 C54 119.0(11) . . ?
C55 C54 C53 171.4(12) . . ?
C54 C55 C56 171.4(10) . . ?
C61 C56 C57 119.9(8) . . ?
C61 C56 C55 123.2(9) . . ?
C57 C56 C55 116.9(9) . . ?
C58 C57 C56 118.8(8) . . ?
C58 C57 H57 120.6 . . ?
C56 C57 H57 120.6 . . ?
C57 C58 C59 121.2(8) . . ?
C57 C58 N6 124.3(8) . . ?
C59 C58 N6 114.5(7) . . ?
C58 C59 C60 118.8(8) . . ?
C58 C59 N7 116.3(7) . . ?
C60 C59 N7 124.9(8) . . ?
C61 C60 C59 119.9(9) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C56 121.4(9) . . ?
C60 C61 H61 119.3 . . ?
C56 C61 H61 119.3 . . ?
N6 C62 C63 126.8(8) . . ?
N6 C62 H62 116.6 . . ?
C63 C62 H62 116.6 . . ?
C62 C63 C64 115.8(8) . . ?
C62 C63 C68 123.9(8) . . ?
C64 C63 C68 120.4(8) . . ?
C65 C64 C63 121.9(8) . . ?
C65 C64 H64 119.1 . . ?
C63 C64 H64 119.1 . . ?
C64 C65 C66 116.8(7) . . ?
C64 C65 C69 122.3(8) . . ?
C66 C65 C69 120.9(8) . . ?
C67 C66 C65 124.6(8) . . ?
C67 C66 H66 117.7 . . ?
C65 C66 H66 117.7 . . ?
C66 C67 C68 118.3(8) . . ?
C66 C67 C73 121.5(8) . . ?
C68 C67 C73 120.1(7) . . ?
O3 C68 C67 120.8(7) . . ?
O3 C68 C63 121.2(7) . . ?
C67 C68 C63 118.0(8) . . ?
C71 C69 C70 104.7(14) . . ?
C71 C69 C72 95.1(15) . . ?
C70 C69 C72 116.7(12) . . ?
C71 C69 C65 109.3(13) . . ?
C70B C69 C65 109.4(18) . . ?
C70 C69 C65 114.2(9) . . ?
C72 C69 C65 114.3(10) . . ?
C70B C69 C72B 140(2) . . ?
C65 C69 C72B 107.3(12) . . ?
C70B C69 C71B 78(2) . . ?
C65 C69 C71B 101.3(14) . . ?
C72B C69 C71B 110.3(18) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.4 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 C70B H70D 109.4 . . ?
C69 C70B H70E 109.5 . . ?
H70D C70B H70E 109.5 . . ?
C69 C70B H70F 109.5 . . ?
H70D C70B H70F 109.5 . . ?
H70E C70B H70F 109.5 . . ?
C69 C71B H71D 109.5 . . ?
C69 C71B H71E 109.5 . . ?
H71D C71B H71E 109.5 . . ?
C69 C71B H71F 109.4 . . ?
H71D C71B H71F 109.5 . . ?
H71E C71B H71F 109.5 . . ?
C69 C72B H72D 109.5 . . ?
C69 C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C69 C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C76 C73 C67 111.2(7) . . ?
C76 C73 C74 107.7(8) . . ?
C67 C73 C74 111.8(7) . . ?
C76 C73 C75 110.4(7) . . ?
C67 C73 C75 107.6(7) . . ?
C74 C73 C75 108.2(8) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N7 C77 C78 125.2(8) . . ?
N7 C77 H77 117.4 . . ?
C78 C77 H77 117.4 . . ?
C83 C78 C77 124.6(8) . . ?
C83 C78 C79 120.1(8) . . ?
C77 C78 C79 115.3(9) . . ?
C80 C79 C78 121.0(9) . . ?
C80 C79 H79 119.5 . . ?
C78 C79 H79 119.5 . . ?
C79 C80 C81 117.4(8) . . ?
C79 C80 C84 121.7(10) . . ?
C81 C80 C84 120.9(9) . . ?
C82 C81 C80 125.1(8) . . ?
C82 C81 H81 117.4 . . ?
C80 C81 H81 117.4 . . ?
C81 C82 C83 116.5(8) . . ?
C81 C82 C88 121.5(8) . . ?
C83 C82 C88 122.0(8) . . ?
O4 C83 C78 121.9(8) . . ?
O4 C83 C82 118.3(8) . . ?
C78 C83 C82 119.7(8) . . ?
C86 C84 C85 108.4(11) . . ?
C86 C84 C87 108.9(10) . . ?
C85 C84 C87 109.4(11) . . ?
C86 C84 C80 109.3(9) . . ?
C85 C84 C80 111.7(9) . . ?
C87 C84 C80 109.0(9) . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C84 C86 H86A 109.5 . . ?
C84 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C84 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84 C87 H87A 109.5 . . ?
C84 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C84 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C82 C88 C90 109.7(8) . . ?
C82 C88 C89 111.2(8) . . ?
C90 C88 C89 110.0(8) . . ?
C82 C88 C91 112.4(8) . . ?
C90 C88 C91 107.5(8) . . ?
C89 C88 C91 105.8(8) . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C88 C91 H91A 109.5 . . ?
C88 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C88 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
O7 C94 H94A 109.5 . . ?
O7 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
O7 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O7 C94A H94D 109.5 . . ?
O7 C94A H94E 109.6 . . ?
H94D C94A H94E 109.5 . . ?
O7 C94A H94F 109.3 . . ?
H94D C94A H94F 109.5 . . ?
H94E C94A H94F 109.5 . . ?
O11 Zn2 Cl1 42.4(15) . . ?
O11 Zn2 Cl3 66.8(15) . . ?
Cl1 Zn2 Cl3 108.2(6) . . ?
O11 Zn2 Cl2 128.3(14) . . ?
Cl1 Zn2 Cl2 108.4(4) . . ?
Cl3 Zn2 Cl2 105.5(6) . . ?
O11 Cl1 Zn2 47.5(15) . . ?
Cl3 Cl2 Zn2 95.9(7) 2_756 . ?
Cl2 Cl3 Zn2 137.3(10) 2_756 . ?
Cl1 O11 Zn2 90(2) . . ?

_refine_diff_density_max         0.951
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.090

