#------------------------------------------------------------------------------
#$Date: 2020-08-06 17:04:27 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254996 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/81/1558155.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1558155
loop_
_publ_author_name
'Doistau, Benjamin'
'Benda, Lorien'
'Cantin, Jean-Louis'
'Cador, Olivier'
'Pointillart, Fabrice'
'Wernsdorfer, Wolfgang'
'Chamoreau, Lise-Marie'
'Marvaud, Valérie'
'Hasenknopf, Bernold'
'Vives, Guillaume'
_publ_section_title
;
 Dual switchable molecular tweezers incorporating anisotropic
 MnIII-salphen complexes.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8872
_journal_page_last               8882
_journal_paper_doi               10.1039/d0dt01465f
_journal_volume                  49
_journal_year                    2020
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-06-01 deposited with the CCDC.	2020-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                88.1420(10)
_cell_angle_beta                 84.2230(10)
_cell_angle_gamma                66.4380(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1647(2)
_cell_length_b                   15.3020(2)
_cell_length_c                   25.9901(4)
_cell_measurement_reflns_used    41182
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.81
_cell_measurement_theta_min      2.42
_cell_volume                     5137.23(13)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies V 1.171.37.34'
_computing_data_collection
'CrysAlisPro, Agilent Technologies V 1.171.37.34'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies V 1.171.37.34'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.66825
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            178582
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        23.638
_diffrn_reflns_theta_max         30.414
_diffrn_reflns_theta_min         1.481
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             2020
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.092
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.108
_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     1246
_refine_ls_number_reflns         34853
_refine_ls_number_restraints     144
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0654
_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)+(0.1267P)²+1.1518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.2087
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25877
_reflns_number_total             34853
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01465f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 1558155--1558156.cif.'
_cod_original_cell_volume        5137.24(13)
_cod_database_code               1558155
_shelx_shelxl_version_number     2014/7
_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'
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 . . .
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'
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 . . ?
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 . ?
