#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:54:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180114 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/12/7101216.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_7101216
loop_
_publ_author_name
'Joseph Hupp'
'So-Hye Cho.'
'Baoqing Ma.'
'Sonbinh Nguyen.'
_publ_section_title
;
A metal-organic framework material that functions as
an enantioselective catalyst for olefin epoxidation
;
_journal_issue                   24
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b600408c
_journal_year                    2006
_chemical_formula_sum            'C96 H144 Cl Mn N14 O28 Zn2'
_chemical_formula_weight         2163.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.271(2)
_cell_angle_beta                 77.508(2)
_cell_angle_gamma                82.596(2)
_cell_formula_units_Z            2
_cell_length_a                   15.1376(18)
_cell_length_b                   15.2092(18)
_cell_length_c                   26.300(3)
_cell_measurement_reflns_used    20334
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.84
_cell_measurement_theta_min      1.38
_cell_volume                     5647.2(12)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_device_type  'Smart CCD 1000'
_diffrn_measurement_method       '/w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.1748
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            51451
_diffrn_reflns_theta_full        28.84
_diffrn_reflns_theta_max         28.84
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   XPREP
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    calcd
_exptl_crystal_description       block
_exptl_crystal_F_000             2288
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.798
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1472
_refine_ls_number_reflns         44994
_refine_ls_number_restraints     1048
_refine_ls_restrained_S_all      0.796
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0697P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1536
_reflns_number_gt                20334
_reflns_number_total             44994
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b600408c.txt
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'nm' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7101216
loop_
_symmetry_equiv_pos_as_xyz
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.681994(13) -0.742906(13) 0.580835(8) 0.02346(7) Uani 1 1 d .
Zn2 Zn 0.646528(13) -0.799012(13) 0.700983(8) 0.02361(7) Uani 1 1 d .
Zn3 Zn 0.389840(14) -0.461214(14) 0.361877(9) 0.02761(8) Uani 1 1 d .
Zn4 Zn 0.354173(14) -0.517217(14) 0.481847(9) 0.02573(8) Uani 1 1 d .
Mn1 Mn 0.64323(5) -0.73135(6) 0.13389(2) 0.0585(3) Uani 0.50 1 d PU
Mn1' Mn 0.63483(5) -0.78441(6) 0.15067(3) 0.0469(2) Uani 0.50 1 d PU
Mn2 Mn 0.39840(2) -0.55100(3) -0.068445(14) 0.06569(15) Uani 1 1 d .
Cl1 Cl 0.64859(16) -0.82362(18) 0.15523(8) 0.1442(11) Uani 0.50 1 d PU
Cl1' Cl 0.6377(3) -0.9450(3) 0.19920(16) 0.259(2) Uani 0.50 1 d P
Cl2 Cl 0.38584(9) -0.69232(11) -0.03791(6) 0.1873(7) Uani 1 1 d .
O1 O 0.65444(10) -0.65629(8) 0.67865(5) 0.0355(4) Uani 1 1 d U
O2 O 0.65779(9) -0.61337(9) 0.59000(5) 0.0344(4) Uani 1 1 d U
O3 O 0.65018(10) 0.06998(9) 0.69013(6) 0.0404(5) Uani 1 1 d U
O4 O 0.70757(9) 0.11372(8) 0.60200(5) 0.0305(4) Uani 1 1 d U
O5 O 0.81474(8) -0.73802(10) 0.58887(5) 0.0320(5) Uani 1 1 d U
O6 O 0.78346(9) -0.81173(9) 0.67852(5) 0.0290(5) Uani 1 1 d U
O7 O 1.55018(9) -0.76152(10) 0.61138(5) 0.0343(5) Uani 1 1 d U
O8 O 1.51234(8) -0.78333(10) 0.69958(5) 0.0375(5) Uani 1 1 d U
O9 O 0.72226(11) -0.79723(15) 0.08449(6) 0.0994(7) Uani 1 1 d U
O10 O 0.72728(11) -0.74999(15) 0.18117(6) 0.0831(7) Uani 1 1 d U
O101 O 0.52400(10) -0.48001(10) 0.36268(5) 0.0412(5) Uani 1 1 d U
O102 O 0.49158(9) -0.49841(9) 0.45470(5) 0.0317(5) Uani 1 1 d U
O103 O 1.25181(9) -0.45442(11) 0.38745(5) 0.0442(5) Uani 1 1 d U
O104 O 1.22846(10) -0.52509(9) 0.47532(5) 0.0346(5) Uani 1 1 d U
O105 O 0.37879(9) -0.64824(9) 0.47344(5) 0.0310(5) Uani 1 1 d U
O106 O 0.38001(10) -0.59959(11) 0.38539(6) 0.0440(5) Uani 1 1 d U
O107 O 0.33291(10) -1.37577(9) 0.46351(6) 0.0357(5) Uani 1 1 d U
O108 O 0.39303(10) -1.33886(10) 0.37489(5) 0.0411(5) Uani 1 1 d U
O109 O 0.31393(14) -0.52039(19) -0.01063(7) 0.1160(10) Uani 1 1 d U
O110 O 0.30518(14) -0.53212(16) -0.11229(7) 0.1086(9) Uani 1 1 d U
N1 N 0.64924(11) -0.81994(12) -0.21780(6) 0.0354(6) Uani 1 1 d U
N2 N 0.53142(13) -0.77639(16) 0.11304(7) 0.0679(8) Uani 1 1 d U
N3 N 0.53797(13) -0.73362(15) 0.20162(6) 0.0573(7) Uani 1 1 d U
N4 N 0.68784(10) -0.72839(10) 0.50345(6) 0.0251(5) Uani 1 1 d U
N101 N 0.38921(11) -0.44288(12) 0.28342(7) 0.0308(6) Uani 1 1 d U
N102 N 0.50676(14) -0.55121(14) -0.03468(8) 0.0579(7) Uani 1 1 d U
N103 N 0.50089(13) -0.53214(15) -0.13431(7) 0.0616(8) Uani 1 1 d U
N104 N 0.34707(10) -0.53440(11) -0.43707(6) 0.0243(5) Uani 1 1 d U
C1 C 0.65902(14) -0.59541(14) 0.63608(8) 0.031 Uiso 1 1 d U
C2 C 0.65858(14) -0.49918(13) 0.63650(8) 0.0302(6) Uani 1 1 d U
C3 C 0.66665(17) -0.48637(15) 0.68267(8) 0.0482(8) Uani 1 1 d U
H3A H 0.6693 -0.5367 0.7138 0.058 Uiso 1 1 calc R
C4 C 0.67143(19) -0.38976(15) 0.68430(9) 0.0575(9) Uani 1 1 d U
H4A H 0.6757 -0.3781 0.7172 0.069 Uiso 1 1 calc R
C5 C 0.66979(16) -0.31951(14) 0.63998(8) 0.0401(7) Uani 1 1 d U
C6 C 0.66184(16) -0.33917(14) 0.59096(8) 0.0454(8) Uani 1 1 d U
H6A H 0.6580 -0.2912 0.5589 0.054 Uiso 1 1 calc R
C7 C 0.65999(18) -0.42742(17) 0.59195(10) 0.0597(9) Uani 1 1 d U
H7A H 0.6596 -0.4405 0.5588 0.072 Uiso 1 1 calc R
C8 C 0.67853(18) -0.22604(14) 0.64209(8) 0.0465(8) Uani 1 1 d U
C9 C 0.64729(17) -0.19571(16) 0.68790(9) 0.0514(9) Uani 1 1 d U
H9A H 0.6258 -0.2400 0.7206 0.062 Uiso 1 1 calc R
C10 C 0.64507(17) -0.10857(14) 0.68944(8) 0.0460(8) Uani 1 1 d U
H10A H 0.6162 -0.0918 0.7215 0.055 Uiso 1 1 calc R
C11 C 0.68509(15) -0.04111(13) 0.64403(8) 0.0357(7) Uani 1 1 d U
C12 C 0.72224(18) -0.06211(13) 0.59692(9) 0.0563(9) Uani 1 1 d U
H12A H 0.7510 -0.0170 0.5668 0.068 Uiso 1 1 calc R
C13 C 0.7173(2) -0.15662(15) 0.59308(9) 0.0687(10) Uani 1 1 d U
H13A H 0.7387 -0.1721 0.5598 0.082 Uiso 1 1 calc R
C14 C 0.68148(13) 0.05662(14) 0.64368(8) 0.0307(7) Uani 1 1 d U
C15 C 0.83907(13) -0.77796(14) 0.63448(8) 0.0281(6) Uani 1 1 d U
C16 C 0.93520(14) -0.78141(16) 0.63883(8) 0.0404(8) Uani 1 1 d U
C17 C 0.96554(14) -0.83147(18) 0.68059(10) 0.0534(9) Uani 1 1 d U
H17A H 0.9257 -0.8664 0.7105 0.064 Uiso 1 1 calc R
C18 C 1.06106(16) -0.8344(2) 0.68174(10) 0.0689(11) Uani 1 1 d U
H18A H 1.0845 -0.8778 0.7105 0.083 Uiso 1 1 calc R
C19 C 1.11954(13) -0.77580(17) 0.64225(8) 0.0387(8) Uani 1 1 d U
C20 C 1.08626(14) -0.72059(19) 0.60286(10) 0.0583(10) Uani 1 1 d U
H20A H 1.1241 -0.6780 0.5761 0.070 Uiso 1 1 calc R
C21 C 0.99098(14) -0.72110(18) 0.59774(10) 0.0506(9) Uani 1 1 d U
H21A H 0.9683 -0.6816 0.5674 0.061 Uiso 1 1 calc R
C22 C 1.21080(15) -0.77552(16) 0.64396(8) 0.0414(8) Uani 1 1 d U
C23 C 1.23726(13) -0.79802(17) 0.69433(9) 0.0484(9) Uani 1 1 d U
H23A H 1.1929 -0.8164 0.7262 0.058 Uiso 1 1 calc R
C24 C 1.32909(15) -0.79416(18) 0.69918(10) 0.0520(9) Uani 1 1 d U
H24A H 1.3455 -0.8046 0.7334 0.062 Uiso 1 1 calc R
C25 C 1.39210(13) -0.77472(16) 0.65220(8) 0.0359(7) Uani 1 1 d U
C26 C 1.36338(13) -0.75943(15) 0.60401(8) 0.0363(7) Uani 1 1 d U
H26A H 1.4067 -0.7459 0.5713 0.044 Uiso 1 1 calc R
C27 C 1.27903(14) -0.76289(16) 0.60182(8) 0.0453(8) Uani 1 1 d U
H27A H 1.2650 -0.7558 0.5673 0.054 Uiso 1 1 calc R
C28 C 1.49566(13) -0.77408(14) 0.65493(8) 0.0321(7) Uani 1 1 d U
C29 C 0.57736(15) -0.77463(15) -0.18959(8) 0.0395(7) Uani 1 1 d U
H29A H 0.5248 -0.7456 -0.2034 0.047 Uiso 1 1 calc R
C30 C 0.59323(16) -0.77739(17) -0.13555(9) 0.0552(8) Uani 1 1 d U
H30A H 0.5486 -0.7468 -0.1139 0.066 Uiso 1 1 calc R
C31 C 0.66790(14) -0.82101(15) -0.11451(7) 0.0318(7) Uani 1 1 d U
C32 C 0.73228(19) -0.8546(2) -0.14869(10) 0.0966(13) Uani 1 1 d U
H32A H 0.7893 -0.8743 -0.1381 0.116 Uiso 1 1 calc R
C33 C 0.72310(16) -0.86355(15) -0.19957(8) 0.0459(7) Uani 1 1 d U
H33A H 0.7667 -0.8983 -0.2193 0.055 Uiso 1 1 calc R
C34 C 0.67977(15) -0.82104(16) -0.06130(8) 0.0435(7) Uani 1 1 d U
C35 C 0.60224(18) -0.80672(17) -0.02331(9) 0.0575(9) Uani 1 1 d U
H35A H 0.5420 -0.8023 -0.0294 0.069 Uiso 1 1 calc R
C36 C 0.62513(17) -0.7990(2) 0.02819(9) 0.0713(10) Uani 1 1 d U
C37 C 0.70675(17) -0.80585(17) 0.04145(10) 0.051 Uiso 1 1 d U
C38 C 0.78347(17) -0.8090(3) -0.00601(9) 0.1058(14) Uani 1 1 d U
C39 C 0.76414(17) -0.82598(19) -0.05051(8) 0.0697(9) Uani 1 1 d U
H39A H 0.8137 -0.8426 -0.0759 0.084 Uiso 1 1 calc R
C40 C 0.53403(16) -0.7930(2) 0.06775(9) 0.0647(10) Uani 1 1 d U
H40A H 0.4793 -0.8017 0.0583 0.078 Uiso 1 1 calc R
C41 C 0.87989(18) -0.8277(2) 0.01055(10) 0.0767(11) Uani 1 1 d U
C42 C 0.8971(2) -0.7424(2) 0.02632(12) 0.1447(13) Uani 1 1 d U
H42A H 0.8480 -0.7314 0.0554 0.217 Uiso 1 1 calc R
H42B H 0.8993 -0.6887 -0.0052 0.217 Uiso 1 1 calc R
H42C H 0.9551 -0.7527 0.0388 0.217 Uiso 1 1 calc R
C43 C 0.95521(17) -0.8381(3) -0.04010(10) 0.1104(16) Uani 1 1 d U
H43A H 0.9430 -0.8896 -0.0523 0.166 Uiso 1 1 calc R
H43B H 1.0150 -0.8498 -0.0298 0.166 Uiso 1 1 calc R
H43C H 0.9542 -0.7812 -0.0694 0.166 Uiso 1 1 calc R
C44 C 0.9002(3) -0.8987(3) 0.05535(12) 0.1336(19) Uani 1 1 d U
H44A H 0.8576 -0.8921 0.0881 0.200 Uiso 1 1 calc R
H44B H 0.9623 -0.8949 0.0595 0.200 Uiso 1 1 calc R
H44C H 0.8949 -0.9585 0.0496 0.200 Uiso 1 1 calc R
C45 C 0.44613(16) -0.7773(2) 0.15079(8) 0.0830(9) Uani 1 1 d U
H45A H 0.4439 -0.8421 0.1740 0.100 Uiso 1 1 calc R
C46 C 0.44489(18) -0.7227(3) 0.18757(11) 0.1130(14) Uani 1 1 d U
H46 H 0.4449 -0.6592 0.1626 0.136 Uiso 1 1 calc R
C47 C 0.36749(15) -0.7133(2) 0.22914(10) 0.0664(10) Uani 1 1 d U
H47A H 0.3750 -0.6634 0.2448 0.080 Uiso 1 1 calc R
H47B H 0.3613 -0.7713 0.2584 0.080 Uiso 1 1 calc R
C48 C 0.27876(19) -0.6892(2) 0.20159(10) 0.1006(13) Uani 1 1 d U
H48A H 0.2234 -0.6940 0.2300 0.121 Uiso 1 1 calc R
H48B H 0.2791 -0.6253 0.1782 0.121 Uiso 1 1 calc R
C49 C 0.27768(18) -0.7550(3) 0.16820(10) 0.1230(13) Uani 1 1 d U
H49A H 0.2696 -0.8175 0.1929 0.148 Uiso 1 1 calc R
H49B H 0.2244 -0.7369 0.1503 0.148 Uiso 1 1 calc R
C50 C 0.35948(15) -0.7593(2) 0.12647(9) 0.0976(12) Uani 1 1 d U
H50A H 0.3623 -0.7005 0.0977 0.117 Uiso 1 1 calc R
H50B H 0.3559 -0.8091 0.1098 0.117 Uiso 1 1 calc R
C51 C 0.54769(16) -0.71664(18) 0.24495(9) 0.0544(8) Uani 1 1 d U
H51A H 0.4956 -0.6980 0.2679 0.065 Uiso 1 1 calc R
C52 C 0.63508(17) -0.72480(19) 0.26014(8) 0.0551(9) Uani 1 1 d U
C53 C 0.62866(15) -0.71524(16) 0.31498(8) 0.0452(7) Uani 1 1 d U
H53A H 0.5710 -0.7057 0.3365 0.054 Uiso 1 1 calc R
C54 C 0.71006(14) -0.72045(15) 0.33594(8) 0.0371(7) Uani 1 1 d U
C55 C 0.79666(16) -0.73558(18) 0.30002(9) 0.0565(9) Uani 1 1 d U
H55A H 0.8512 -0.7397 0.3132 0.068 Uiso 1 1 calc R
C56 C 0.80318(14) -0.74380(18) 0.25034(8) 0.0589(8) Uani 1 1 d U
C57 C 0.72675(18) -0.7462(2) 0.22920(10) 0.0768(11) Uani 1 1 d U
C58 C 0.89650(18) -0.74262(19) 0.21262(8) 0.0608(9) Uani 1 1 d U
C59 C 0.9725(2) -0.7356(3) 0.23580(14) 0.1428(19) Uani 1 1 d U
H59A H 0.9767 -0.7884 0.2673 0.214 Uiso 1 1 calc R
H59B H 0.9641 -0.6786 0.2471 0.214 Uiso 1 1 calc R
H59C H 1.0285 -0.7351 0.2088 0.214 Uiso 1 1 calc R
C60 C 0.9170(2) -0.8227(2) 0.19491(14) 0.117 Uiso 1 1 d U
H60A H 0.9132 -0.8767 0.2263 0.175 Uiso 1 1 calc R
H60B H 0.9786 -0.8219 0.1734 0.175 Uiso 1 1 calc R
H60C H 0.8736 -0.8254 0.1727 0.175 Uiso 1 1 calc R
C61 C 0.9096(2) -0.6726(3) 0.16482(11) 0.1502(14) Uani 1 1 d U
H61A H 0.8613 -0.6704 0.1449 0.225 Uiso 1 1 calc R
H61B H 0.9685 -0.6843 0.1427 0.225 Uiso 1 1 calc R
H61C H 0.9081 -0.6136 0.1732 0.225 Uiso 1 1 calc R
C62 C 0.70200(13) -0.72186(15) 0.39085(8) 0.0328(7) Uani 1 1 d U
C63 C 0.61742(15) -0.72104(16) 0.42664(8) 0.0463(7) Uani 1 1 d U
H63A H 0.5616 -0.7172 0.4149 0.056 Uiso 1 1 calc R
C64 C 0.62085(16) -0.72636(17) 0.48190(9) 0.0502(9) Uani 1 1 d U
H64A H 0.5636 -0.7287 0.5057 0.060 Uiso 1 1 calc R
C65 C 0.76559(17) -0.72311(16) 0.46750(9) 0.047 Uiso 1 1 d U
H65A H 0.8196 -0.7176 0.4789 0.056 Uiso 1 1 calc R
C66 C 0.77163(17) -0.72517(19) 0.41508(9) 0.0625(10) Uani 1 1 d U
H66A H 0.8308 -0.7293 0.3941 0.075 Uiso 1 1 calc R
C101 C 0.54663(14) -0.48694(14) 0.40979(7) 0.0263(7) Uani 1 1 d U
C102 C 0.63912(13) -0.48256(14) 0.41164(9) 0.0287(7) Uani 1 1 d U
C103 C 0.70711(15) -0.46340(16) 0.36322(8) 0.0434(8) Uani 1 1 d U
H10C H 0.6893 -0.4494 0.3291 0.052 Uiso 1 1 calc R
C104 C 0.79457(16) -0.46483(18) 0.36497(9) 0.0506(9) Uani 1 1 d U
H10D H 0.8384 -0.4551 0.3324 0.061 Uiso 1 1 calc R
C105 C 0.82286(13) -0.48070(15) 0.41504(9) 0.0335(7) Uani 1 1 d U
C106 C 0.75712(14) -0.50424(15) 0.46674(9) 0.0361(8) Uani 1 1 d U
H10B H 0.7756 -0.5211 0.5008 0.043 Uiso 1 1 calc R
C107 C 0.66213(13) -0.49989(14) 0.46209(8) 0.0304(7) Uani 1 1 d U
H10G H 0.6160 -0.5089 0.4936 0.036 Uiso 1 1 calc R
C108 C 0.92282(14) -0.48112(16) 0.42023(8) 0.0397(7) Uani 1 1 d U
C109 C 0.97966(14) -0.42061(16) 0.37894(9) 0.0386(8) Uani 1 1 d U
H10H H 0.9576 -0.3801 0.3487 0.046 Uiso 1 1 calc R
C110 C 1.06788(14) -0.42285(16) 0.38431(8) 0.0357(8) Uani 1 1 d U
H11A H 1.1075 -0.3823 0.3574 0.043 Uiso 1 1 calc R
C111 C 1.10245(13) -0.48438(14) 0.42930(8) 0.0256(6) Uani 1 1 d U
C112 C 1.04359(17) -0.54132(18) 0.46861(10) 0.0533(10) Uani 1 1 d U
H11B H 1.0649 -0.5814 0.4992 0.064 Uiso 1 1 calc R
C113 C 0.95722(15) -0.54128(17) 0.46450(9) 0.0497(9) Uani 1 1 d U
H11C H 0.9184 -0.5823 0.4917 0.060 Uiso 1 1 calc R
C114 C 1.20441(14) -0.49057(14) 0.43015(9) 0.0291(7) Uani 1 1 d U
C115 C 0.37899(13) -0.65992(13) 0.42932(7) 0.019 Uiso 1 1 d U
C116 C 0.37112(14) -0.75657(14) 0.42673(7) 0.0252(6) Uani 1 1 d U
C117 C 0.37260(15) -0.78281(15) 0.37884(9) 0.0408(8) Uani 1 1 d U
H11D H 0.3771 -0.7376 0.3450 0.049 Uiso 1 1 calc R
C118 C 0.36777(16) -0.86986(16) 0.38150(9) 0.0487(8) Uani 1 1 d U
H11E H 0.3725 -0.8844 0.3482 0.058 Uiso 1 1 calc R
C119 C 0.35698(17) -0.93887(15) 0.42560(8) 0.0428(8) Uani 1 1 d U
C120 C 0.36164(16) -0.92161(15) 0.47155(10) 0.0447(9) Uani 1 1 d U
H12B H 0.3569 -0.9711 0.5035 0.054 Uiso 1 1 calc R
C121 C 0.37345(16) -0.83260(14) 0.47532(9) 0.0380(8) Uani 1 1 d U
H12C H 0.3824 -0.8231 0.5079 0.046 Uiso 1 1 calc R
C122 C 0.35700(17) -1.04063(16) 0.42545(9) 0.0440(8) Uani 1 1 d U
C123 C 0.4042(2) -1.06542(16) 0.37677(10) 0.0632(10) Uani 1 1 d U
H12D H 0.4384 -1.0231 0.3476 0.076 Uiso 1 1 calc R
C124 C 0.39609(18) -1.15634(16) 0.37538(10) 0.0535(9) Uani 1 1 d U
H12F H 0.4178 -1.1740 0.3428 0.064 Uiso 1 1 calc R
C125 C 0.35813(16) -1.21708(15) 0.41973(9) 0.0408(8) Uani 1 1 d U
C126 C 0.3238(2) -1.18494(17) 0.46368(9) 0.0629(10) Uani 1 1 d U
H12G H 0.3008 -1.2283 0.4965 0.075 Uiso 1 1 calc R
C127 C 0.3202(2) -1.10272(16) 0.46423(10) 0.0634(10) Uani 1 1 d U
H12H H 0.2879 -1.0862 0.4957 0.076 Uiso 1 1 calc R
C128 C 0.36220(15) -1.32115(14) 0.41851(8) 0.0345(7) Uani 1 1 d U
C129 C 0.44814(15) -0.47618(15) 0.25187(9) 0.0402(8) Uani 1 1 d U
H12I H 0.5013 -0.5024 0.2659 0.048 Uiso 1 1 calc R
C130 C 0.45028(15) -0.48196(18) 0.20039(9) 0.0517(9) Uani 1 1 d U
H13B H 0.5028 -0.5055 0.1799 0.062 Uiso 1 1 calc R
C131 C 0.37385(19) -0.4525(2) 0.18089(10) 0.0696(11) Uani 1 1 d U
C132 C 0.30414(16) -0.39842(16) 0.21117(9) 0.0454(8) Uani 1 1 d U
H13C H 0.2553 -0.3616 0.1965 0.054 Uiso 1 1 calc R
C133 C 0.31711(16) -0.40691(19) 0.26104(9) 0.0528(10) Uani 1 1 d U
H13D H 0.2677 -0.3839 0.2839 0.063 Uiso 1 1 calc R
C134 C 0.3610(2) -0.4686(2) 0.12917(10) 0.0806(12) Uani 1 1 d U
C135 C 0.42842(16) -0.4888(2) 0.09135(10) 0.0685(10) Uani 1 1 d U
H13E H 0.4881 -0.4921 0.0982 0.082 Uiso 1 1 calc R
C136 C 0.42180(16) -0.5050(2) 0.04464(9) 0.0654(10) Uani 1 1 d U
C137 C 0.33074(17) -0.4989(2) 0.03449(8) 0.0558(9) Uani 1 1 d U
C138 C 0.2529(2) -0.4537(2) 0.06323(12) 0.0991(12) Uani 1 1 d U
C139 C 0.26612(19) -0.4541(2) 0.11242(10) 0.0839(11) Uani 1 1 d U
H13F H 0.2143 -0.4450 0.1386 0.101 Uiso 1 1 calc R
C140 C 0.50076(17) -0.52573(19) 0.01063(9) 0.0621(9) Uani 1 1 d U
H14A H 0.5564 -0.5214 0.0206 0.074 Uiso 1 1 calc R
C141 C 0.1520(2) -0.4672(3) 0.06108(13) 0.1195(16) Uani 1 1 d U
C142 C 0.1515(2) -0.3806(3) 0.00602(12) 0.161(2) Uani 1 1 d U
H14B H 0.0949 -0.3773 -0.0070 0.242 Uiso 1 1 calc R
H14C H 0.2032 -0.3902 -0.0220 0.242 Uiso 1 1 calc R
H14D H 0.1562 -0.3229 0.0145 0.242 Uiso 1 1 calc R
C143 C 0.0886(3) -0.4683(4) 0.11450(16) 0.197(3) Uani 1 1 d U
H14E H 0.0272 -0.4784 0.1121 0.296 Uiso 1 1 calc R
H14F H 0.0881 -0.4092 0.1226 0.296 Uiso 1 1 calc R
H14G H 0.1096 -0.5180 0.1433 0.296 Uiso 1 1 calc R
C144 C 0.1356(2) -0.5499(3) 0.05529(13) 0.185(2) Uani 1 1 d U
H14H H 0.0755 -0.5453 0.0461 0.278 Uiso 1 1 calc R
H14I H 0.1379 -0.5977 0.0892 0.278 Uiso 1 1 calc R
H14J H 0.1818 -0.5659 0.0263 0.278 Uiso 1 1 calc R
C145 C 0.58983(18) -0.5706(2) -0.07080(10) 0.0629(10) Uani 1 1 d U
H14K H 0.5918 -0.6372 -0.0694 0.075 Uiso 1 1 calc R
C146 C 0.58375(17) -0.5207(2) -0.12420(9) 0.0733(10) Uani 1 1 d U
H14L H 0.5786 -0.4550 -0.1231 0.088 Uiso 1 1 calc R
C147 C 0.67371(17) -0.5281(2) -0.16714(9) 0.0651(9) Uani 1 1 d U
H14M H 0.6791 -0.5894 -0.1741 0.078 Uiso 1 1 calc R
H14N H 0.6675 -0.4814 -0.2015 0.078 Uiso 1 1 calc R
C148 C 0.75816(15) -0.5156(2) -0.15195(9) 0.0716(10) Uani 1 1 d U
H14O H 0.8107 -0.5338 -0.1775 0.086 Uiso 1 1 calc R
H14R H 0.7610 -0.4498 -0.1545 0.086 Uiso 1 1 calc R
C149 C 0.7637(2) -0.5706(3) -0.09709(13) 0.1263(17) Uani 1 1 d U
H14P H 0.8200 -0.5574 -0.0882 0.152 Uiso 1 1 calc R
H14Q H 0.7694 -0.6363 -0.0967 0.152 Uiso 1 1 calc R
C150 C 0.6844(2) -0.5563(3) -0.05220(12) 0.1199(15) Uani 1 1 d U
H15A H 0.6824 -0.4936 -0.0477 0.144 Uiso 1 1 calc R
H15B H 0.6911 -0.6015 -0.0175 0.144 Uiso 1 1 calc R
C151 C 0.48285(19) -0.52405(19) -0.18348(11) 0.064 Uiso 1 1 d U
H15C H 0.5323 -0.5083 -0.2128 0.077 Uiso 1 1 calc R
C152 C 0.39948(16) -0.53578(17) -0.19809(8) 0.0502(8) Uani 1 1 d U
C153 C 0.40261(17) -0.53319(18) -0.24986(9) 0.0526(9) Uani 1 1 d U
H15D H 0.4600 -0.5276 -0.2734 0.063 Uiso 1 1 calc R
C154 C 0.33143(16) -0.53783(19) -0.27054(9) 0.0529(9) Uani 1 1 d U
C155 C 0.25007(18) -0.5445(2) -0.23550(10) 0.0685(10) Uani 1 1 d U
H15E H 0.1981 -0.5511 -0.2485 0.082 Uiso 1 1 calc R
C156 C 0.2382(2) -0.5423(2) -0.18163(11) 0.0947(13) Uani 1 1 d DU
C157 C 0.32054(15) -0.53667(19) -0.16292(8) 0.0590(8) Uani 1 1 d U
C158 C 0.1409(2) -0.5323(4) -0.13744(18) 0.216(3) Uani 1 1 d DU
C159 C 0.06822(17) -0.5230(3) -0.18088(10) 0.1453(16) Uani 1 1 d .
H15F H 0.0078 -0.4999 -0.1656 0.218 Uiso 1 1 calc R
H15G H 0.0645 -0.5836 -0.1861 0.218 Uiso 1 1 calc R
H15H H 0.0908 -0.4802 -0.2158 0.218 Uiso 1 1 calc R
C160 C 0.1289(2) -0.6003(3) -0.09260(11) 0.163(3) Uani 1 1 d U
H16A H 0.0728 -0.5868 -0.0687 0.245 Uiso 1 1 calc R
H16B H 0.1803 -0.6070 -0.0743 0.245 Uiso 1 1 calc R
H16C H 0.1249 -0.6577 -0.1016 0.245 Uiso 1 1 calc R
C161 C 0.1344(2) -0.4211(4) -0.14505(17) 0.241(3) Uani 1 1 d U
H16D H 0.0741 -0.4015 -0.1275 0.362 Uiso 1 1 calc R
H16E H 0.1445 -0.3889 -0.1837 0.362 Uiso 1 1 calc R
H16F H 0.1806 -0.4062 -0.1285 0.362 Uiso 1 1 calc R
C162 C 0.33432(16) -0.54316(16) -0.32898(8) 0.0395(8) Uani 1 1 d U
C163 C 0.41771(17) -0.54580(17) -0.36293(9) 0.0493(9) Uani 1 1 d U
H16G H 0.4709 -0.5492 -0.3486 0.059 Uiso 1 1 calc R
C164 C 0.42761(14) -0.54377(14) -0.41708(8) 0.0332(7) Uani 1 1 d U
H16H H 0.4856 -0.5484 -0.4393 0.040 Uiso 1 1 calc R
C165 C 0.26666(17) -0.52655(16) -0.40602(9) 0.044 Uiso 1 1 d U
H16I H 0.2139 -0.5149 -0.4217 0.053 Uiso 1 1 calc R
C166 C 0.25731(15) -0.53493(17) -0.35087(8) 0.0465(8) Uani 1 1 d U
H16J H 0.1988 -0.5350 -0.3286 0.056 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N4 Zn1 O7 102.05(6) . 1_455
N4 Zn1 O2 105.23(6) . .
O7 Zn1 O2 88.00(6) 1_455 .
N4 Zn1 O5 105.44(6) . .
O7 Zn1 O5 152.36(5) 1_455 .
O2 Zn1 O5 87.55(6) . .
N4 Zn1 O4 96.14(6) . 1_545
O7 Zn1 O4 88.42(5) 1_455 1_545
O2 Zn1 O4 158.61(5) . 1_545
O5 Zn1 O4 85.90(6) . 1_545
N4 Zn1 Zn2 166.98(5) . .
O7 Zn1 Zn2 68.58(4) 1_455 .
O2 Zn1 Zn2 83.95(4) . .
O5 Zn1 Zn2 83.83(4) . .
O4 Zn1 Zn2 75.11(4) 1_545 .
O8 Zn2 O6 162.71(6) 1_455 .
O8 Zn2 N1 102.98(6) 1_455 1_556
O6 Zn2 N1 94.27(6) . 1_556
O8 Zn2 O3 89.01(6) 1_455 1_545
O6 Zn2 O3 85.19(6) . 1_545
N1 Zn2 O3 105.57(6) 1_556 1_545
O8 Zn2 O1 91.01(6) 1_455 .
O6 Zn2 O1 88.15(5) . .
N1 Zn2 O1 96.56(6) 1_556 .
O3 Zn2 O1 157.28(5) 1_545 .
O8 Zn2 Zn1 88.27(4) 1_455 .
O6 Zn2 Zn1 74.86(4) . .
N1 Zn2 Zn1 165.86(5) 1_556 .
O3 Zn2 Zn1 82.85(4) 1_545 .
O1 Zn2 Zn1 74.44(4) . .
O108 Zn3 N101 108.81(6) 1_565 .
O108 Zn3 O101 87.26(6) 1_565 .
N101 Zn3 O101 101.48(6) . .
O108 Zn3 O106 153.99(6) 1_565 .
N101 Zn3 O106 97.05(7) . .
O101 Zn3 O106 90.35(6) . .
O108 Zn3 O103 89.38(6) 1_565 1_455
N101 Zn3 O103 96.86(6) . 1_455
O101 Zn3 O103 161.46(6) . 1_455
O106 Zn3 O103 84.71(6) . 1_455
O108 Zn3 Zn4 80.93(4) 1_565 .
N101 Zn3 Zn4 166.00(5) . .
O101 Zn3 Zn4 88.76(4) . .
O106 Zn3 Zn4 73.12(4) . .
O103 Zn3 Zn4 72.71(4) 1_455 .
O104 Zn4 O105 86.68(6) 1_455 .
O104 Zn4 N104 104.30(6) 1_455 1_556
O105 Zn4 N104 103.85(6) . 1_556
O104 Zn4 O107 89.49(6) 1_455 1_565
O105 Zn4 O107 161.32(6) . 1_565
N104 Zn4 O107 94.82(6) 1_556 1_565
O104 Zn4 O102 156.35(6) 1_455 .
O105 Zn4 O102 88.96(6) . .
N104 Zn4 O102 99.31(6) 1_556 .
O107 Zn4 O102 87.25(6) 1_565 .
O104 Zn4 Zn3 84.69(4) 1_455 .
O105 Zn4 Zn3 84.52(4) . .
N104 Zn4 Zn3 167.88(5) 1_556 .
O107 Zn4 Zn3 76.92(4) 1_565 .
O102 Zn4 Zn3 71.75(4) . .
Mn1' Mn1 Cl1 13.36(11) . .
Mn1' Mn1 O10 80.68(10) . .
Cl1 Mn1 O10 76.66(13) . .
Mn1' Mn1 O9 79.23(10) . .
Cl1 Mn1 O9 67.23(11) . .
O10 Mn1 O9 94.66(8) . .
Mn1' Mn1 N3 70.81(9) . .
Cl1 Mn1 N3 83.58(11) . .
O10 Mn1 N3 87.81(7) . .
O9 Mn1 N3 149.14(10) . .
Mn1' Mn1 N2 69.48(10) . .
Cl1 Mn1 N2 75.74(13) . .
O10 Mn1 N2 149.33(9) . .
O9 Mn1 N2 86.80(9) . .
N3 Mn1 N2 76.10(8) . .
Cl1 Mn1' Mn1 148.2(2) . .
Cl1 Mn1' O10 93.2(3) . .
Mn1 Mn1' O10 75.02(10) . .
Cl1 Mn1' O9 74.0(2) . .
Mn1 Mn1' O9 77.11(9) . .
O10 Mn1' O9 92.91(8) . .
Cl1 Mn1' N3 123.5(2) . .
Mn1 Mn1' N3 86.63(10) . .
O10 Mn1' N3 90.01(9) . .
O9 Mn1' N3 162.10(9) . .
Cl1 Mn1' N2 104.9(3) . .
Mn1 Mn1' N2 88.16(10) . .
O10 Mn1' N2 161.73(10) . .
O9 Mn1' N2 90.18(8) . .
N3 Mn1' N2 81.78(9) . .
Cl1 Mn1' Cl1' 23.8(2) . .
Mn1 Mn1' Cl1' 170.19(13) . .
O10 Mn1' Cl1' 97.48(12) . .
O9 Mn1' Cl1' 97.25(12) . .
N3 Mn1' Cl1' 99.87(11) . .
N2 Mn1' Cl1' 99.99(13) . .
O109 Mn2 O110 91.88(9) . .
O109 Mn2 N102 93.56(9) . .
O110 Mn2 N102 169.01(8) . .
O109 Mn2 N103 157.25(11) . .
O110 Mn2 N103 92.89(8) . .
N102 Mn2 N103 78.50(8) . .
O109 Mn2 Cl2 94.53(9) . .
O110 Mn2 Cl2 94.36(8) . .
N102 Mn2 Cl2 94.72(7) . .
N103 Mn2 Cl2 107.26(8) . .
Mn1' Cl1 Mn1 18.47(15) . .
Mn1' Cl1 Cl1' 148.8(3) . .
Mn1 Cl1 Cl1' 166.4(2) . .
Mn1' Cl1 O9 88.6(2) . .
Mn1 Cl1 O9 72.07(11) . .
Cl1' Cl1 O9 121.56(19) . .
Mn1' Cl1 O10 70.1(3) . .
Mn1 Cl1 O10 63.81(13) . .
Cl1' Cl1 O10 112.68(18) . .
O9 Cl1 O10 91.52(13) . .
Cl1 Cl1' Mn1' 7.31(8) . .
C1 O1 Zn2 135.11(15) . .
C1 O2 Zn1 122.12(11) . .
C14 O3 Zn2 120.03(12) . 1_565
C14 O4 Zn1 130.16(14) . 1_565
C15 O5 Zn1 119.60(11) . .
C15 O6 Zn2 133.40(12) . .
C28 O7 Zn1 140.72(15) . 1_655
C28 O8 Zn2 113.46(12) . 1_655
C37 O9 Cl1 129.55(19) . .
C37 O9 Mn1 126.88(16) . .
Cl1 O9 Mn1 40.70(9) . .
C37 O9 Mn1' 128.95(16) . .
Cl1 O9 Mn1' 17.34(8) . .
Mn1 O9 Mn1' 23.66(4) . .
C57 O10 Mn1 138.17(17) . .
C57 O10 Mn1' 130.76(17) . .
Mn1 O10 Mn1' 24.30(4) . .
C57 O10 Cl1 129.08(18) . .
Mn1 O10 Cl1 39.52(8) . .
Mn1' O10 Cl1 16.63(7) . .
C101 O101 Zn3 115.54(12) . .
C101 O102 Zn4 136.45(15) . .
C114 O103 Zn3 131.52(14) . 1_655
C114 O104 Zn4 119.56(12) . 1_655
C115 O105 Zn4 118.29(12) . .
C115 O106 Zn3 134.10(16) . .
C128 O107 Zn4 124.99(14) . 1_545
C128 O108 Zn3 124.11(13) . 1_545
C137 O109 Mn2 128.61(17) . .
C157 O110 Mn2 124.72(16) . .
C33 N1 C29 126.30(18) . .
C33 N1 Zn2 118.04(13) . 1_554
C29 N1 Zn2 115.00(13) . 1_554
C40 N2 C45 119.6(2) . .
C40 N2 Mn1' 127.69(17) . .
C45 N2 Mn1' 110.18(15) . .
C40 N2 Mn1 123.78(16) . .
C45 N2 Mn1 116.19(17) . .
Mn1' N2 Mn1 22.36(4) . .
C51 N3 C46 119.8(2) . .
C51 N3 Mn1' 126.18(17) . .
C46 N3 Mn1' 113.79(17) . .
C51 N3 Mn1 124.14(17) . .
C46 N3 Mn1 112.61(14) . .
Mn1' N3 Mn1 22.56(4) . .
C64 N4 C65 111.6(2) . .
C64 N4 Zn1 125.14(13) . .
C65 N4 Zn1 123.17(16) . .
C129 N101 C133 110.9(2) . .
C129 N101 Zn3 125.12(15) . .
C133 N101 Zn3 123.00(14) . .
C140 N102 C145 126.5(2) . .
C140 N102 Mn2 123.44(17) . .
C145 N102 Mn2 109.55(17) . .
C151 N103 C146 125.3(2) . .
C151 N103 Mn2 119.84(17) . .
C146 N103 Mn2 114.62(16) . .
C165 N104 C164 121.42(18) . .
C165 N104 Zn4 118.88(15) . 1_554
C164 N104 Zn4 119.31(11) . 1_554
O1 C1 O2 121.6(2) . .
O1 C1 C2 119.6(2) . .
O2 C1 C2 118.56(16) . .
C3 C2 C7 120.4(2) . .
C3 C2 C1 115.51(17) . .
C7 C2 C1 123.7(2) . .
C2 C3 C4 117.50(18) . .
C5 C4 C3 120.9(2) . .
C4 C5 C6 118.3(2) . .
C4 C5 C8 119.8(2) . .
C6 C5 C8 121.90(17) . .
C7 C6 C5 117.77(19) . .
C6 C7 C2 124.9(3) . .
C9 C8 C5 123.38(19) . .
C9 C8 C13 116.1(2) . .
C5 C8 C13 120.5(2) . .
C10 C9 C8 124.62(19) . .
C9 C10 C11 120.7(2) . .
C12 C11 C10 120.8(2) . .
C12 C11 C14 116.72(17) . .
C10 C11 C14 122.22(19) . .
C11 C12 C13 118.93(19) . .
C8 C13 C12 118.4(2) . .
O4 C14 O3 127.3(2) . .
O4 C14 C11 119.83(19) . .
O3 C14 C11 112.90(16) . .
O5 C15 O6 123.95(18) . .
O5 C15 C16 119.52(16) . .
O6 C15 C16 116.42(17) . .
C17 C16 C21 120.4(2) . .
C17 C16 C15 121.98(19) . .
C21 C16 C15 117.39(18) . .
C16 C17 C18 119.4(2) . .
C19 C18 C17 122.2(2) . .
C20 C19 C18 117.2(2) . .
C20 C19 C22 120.03(19) . .
C18 C19 C22 122.8(2) . .
C19 C20 C21 122.2(2) . .
C16 C21 C20 118.0(2) . .
C27 C22 C19 126.2(2) . .
C27 C22 C23 114.5(2) . .
C19 C22 C23 119.04(17) . .
C22 C23 C24 122.06(19) . .
C25 C24 C23 117.0(2) . .
C24 C25 C26 118.4(2) . .
C24 C25 C28 119.46(19) . .
C26 C25 C28 122.10(16) . .
C27 C26 C25 122.18(18) . .
C26 C27 C22 125.3(2) . .
O8 C28 O7 127.24(19) . .
O8 C28 C25 116.19(16) . .
O7 C28 C25 116.54(18) . .
N1 C29 C30 111.77(18) . .
C31 C30 C29 124.7(2) . .
C32 C31 C30 114.9(2) . .
C32 C31 C34 122.6(2) . .
C30 C31 C34 122.11(19) . .
C31 C32 C33 125.7(3) . .
N1 C33 C32 115.5(2) . .
C39 C34 C35 121.1(2) . .
C39 C34 C31 120.35(19) . .
C35 C34 C31 118.2(2) . .
C34 C35 C36 112.6(2) . .
C37 C36 C35 128.7(2) . .
C37 C36 C40 124.2(2) . .
C35 C36 C40 106.7(2) . .
O9 C37 C36 126.2(2) . .
O9 C37 C38 120.8(2) . .
C36 C37 C38 112.2(2) . .
C39 C38 C37 118.6(2) . .
C39 C38 C41 124.9(2) . .
C37 C38 C41 112.7(2) . .
C34 C39 C38 125.1(2) . .
N2 C40 C36 120.9(2) . .
C44 C41 C42 100.9(3) . .
C44 C41 C38 123.4(3) . .
C42 C41 C38 107.0(3) . .
C44 C41 C43 106.9(3) . .
C42 C41 C43 108.2(2) . .
C38 C41 C43 109.4(2) . .
C46 C45 N2 112.4(2) . .
C46 C45 C50 112.7(2) . .
N2 C45 C50 116.34(18) . .
C45 C46 C47 122.8(3) . .
C45 C46 N3 108.2(2) . .
C47 C46 N3 117.8(2) . .
C46 C47 C48 107.6(2) . .
C49 C48 C47 110.1(2) . .
C50 C49 C48 115.2(3) . .
C49 C50 C45 111.2(2) . .
N3 C51 C52 122.3(2) . .
C51 C52 C53 112.9(2) . .
C51 C52 C57 128.7(2) . .
C53 C52 C57 118.3(2) . .
C54 C53 C52 119.72(19) . .
C62 C54 C53 118.69(18) . .
C62 C54 C55 124.2(2) . .
C53 C54 C55 116.7(2) . .
C56 C55 C54 124.1(2) . .
C55 C56 C57 122.0(2) . .
C55 C56 C58 119.9(2) . .
C57 C56 C58 117.9(2) . .
O10 C57 C56 125.7(2) . .
O10 C57 C52 114.6(2) . .
C56 C57 C52 118.6(2) . .
C61 C58 C60 103.2(3) . .
C61 C58 C59 101.6(3) . .
C60 C58 C59 105.4(3) . .
C61 C58 C56 118.0(2) . .
C60 C58 C56 111.6(3) . .
C59 C58 C56 115.5(2) . .
C66 C62 C63 112.2(2) . .
C66 C62 C54 124.80(19) . .
C63 C62 C54 123.0(2) . .
C62 C63 C64 116.3(2) . .
N4 C64 C63 130.0(2) . .
N4 C65 C66 123.5(2) . .
C62 C66 C65 125.9(2) . .
O102 C101 O101 124.94(19) . .
O102 C101 C102 115.97(19) . .
O101 C101 C102 119.09(17) . .
C107 C102 C101 117.69(17) . .
C107 C102 C103 120.87(19) . .
C101 C102 C103 121.4(2) . .
C104 C103 C102 121.6(2) . .
C103 C104 C105 120.57(19) . .
C104 C105 C106 120.77(19) . .
C104 C105 C108 123.59(18) . .
C106 C105 C108 115.53(19) . .
C107 C106 C105 115.77(19) . .
C102 C107 C106 120.07(18) . .
C113 C108 C109 120.5(2) . .
C113 C108 C105 121.24(18) . .
C109 C108 C105 118.28(18) . .
C110 C109 C108 117.10(19) . .
C109 C110 C111 122.14(19) . .
C112 C111 C110 118.2(2) . .
C112 C111 C114 122.05(18) . .
C110 C111 C114 119.60(16) . .
C113 C112 C111 121.3(2) . .
C112 C113 C108 120.8(2) . .
O103 C114 O104 127.3(2) . .
O103 C114 C111 115.12(18) . .
O104 C114 C111 117.29(16) . .
O105 C115 O106 127.3(2) . .
O105 C115 C116 117.94(15) . .
O106 C115 C116 114.66(19) . .
C117 C116 C121 115.21(19) . .
C117 C116 C115 125.38(16) . .
C121 C116 C115 118.95(19) . .
C118 C117 C116 119.8(2) . .
C117 C118 C119 126.7(3) . .
C118 C119 C120 117.1(2) . .
C118 C119 C122 123.9(2) . .
C120 C119 C122 117.99(19) . .
C119 C120 C121 123.2(2) . .
C120 C121 C116 116.9(2) . .
C127 C122 C123 118.1(2) . .
C127 C122 C119 125.0(2) . .
C123 C122 C119 116.90(19) . .
C124 C123 C122 116.0(2) . .
C125 C124 C123 120.0(2) . .
C124 C125 C126 116.4(2) . .
C124 C125 C128 118.2(2) . .
C126 C125 C128 125.31(19) . .
C127 C126 C125 124.9(2) . .
C126 C127 C122 123.7(3) . .
O108 C128 O107 128.3(2) . .
O108 C128 C125 117.45(17) . .
O107 C128 C125 114.25(19) . .
N101 C129 C130 131.6(2) . .
C131 C130 C129 115.9(2) . .
C130 C131 C132 116.8(3) . .
C130 C131 C134 121.7(3) . .
C132 C131 C134 121.4(2) . .
C133 C132 C131 113.3(2) . .
N101 C133 C132 129.5(2) . .
C135 C134 C131 124.5(3) . .
C135 C134 C139 113.2(3) . .
C131 C134 C139 122.1(2) . .
C134 C135 C136 127.6(3) . .
C135 C136 C140 118.7(2) . .
C135 C136 C137 115.7(2) . .
C140 C136 C137 125.6(2) . .
O109 C137 C136 121.4(2) . .
O109 C137 C138 114.3(2) . .
C136 C137 C138 123.2(3) . .
C139 C138 C137 111.3(3) . .
C139 C138 C141 114.5(3) . .
C137 C138 C141 121.8(3) . .
C138 C139 C134 124.3(2) . .
N102 C140 C136 126.9(3) . .
C144 C141 C143 99.7(3) . .
C144 C141 C138 116.9(3) . .
C143 C141 C138 111.6(3) . .
C144 C141 C142 114.3(3) . .
C143 C141 C142 123.2(3) . .
C138 C141 C142 92.3(2) . .
C146 C145 N102 109.1(2) . .
C146 C145 C150 113.7(2) . .
N102 C145 C150 114.1(2) . .
N103 C146 C145 109.1(2) . .
N103 C146 C147 120.5(2) . .
C145 C146 C147 114.3(2) . .
C148 C147 C146 115.8(2) . .
C149 C148 C147 111.3(2) . .
C148 C149 C150 116.7(3) . .
C149 C150 C145 106.9(3) . .
N103 C151 C152 129.5(2) . .
C153 C152 C157 121.7(2) . .
C153 C152 C151 117.1(2) . .
C157 C152 C151 120.6(2) . .
C154 C153 C152 124.8(2) . .
C153 C154 C155 115.7(2) . .
C153 C154 C162 125.7(2) . .
C155 C154 C162 118.4(2) . .
C154 C155 C156 124.2(3) . .
C155 C156 C157 115.7(2) . .
C155 C156 C158 128.9(3) . .
C157 C156 C158 114.9(3) . .
O110 C157 C152 129.2(2) . .
O110 C157 C156 113.2(2) . .
C152 C157 C156 117.6(2) . .
C160 C158 C161 129.6(5) . .
C160 C158 C156 115.3(4) . .
C161 C158 C156 99.3(3) . .
C160 C158 C159 116.1(4) . .
C161 C158 C159 93.2(3) . .
C156 C158 C159 97.0(3) . .
C163 C162 C166 117.8(2) . .
C163 C162 C154 118.6(2) . .
C166 C162 C154 123.17(19) . .
C162 C163 C164 123.2(2) . .
C163 C164 N104 116.24(18) . .
N104 C165 C166 121.8(2) . .
C162 C166 C165 119.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N4 1.9666(17) .
Zn1 O7 2.0070(13) 1_455
Zn1 O2 2.0306(14) .
Zn1 O5 2.0782(13) .
Zn1 O4 2.0956(13) 1_545
Zn1 Zn2 2.9721(5) .
Zn2 O8 2.0216(13) 1_455
Zn2 O6 2.0287(13) .
Zn2 N1 2.0758(16) 1_556
Zn2 O3 2.0849(15) 1_545
Zn2 O1 2.0913(13) .
Zn3 O108 1.9948(16) 1_565
Zn3 N101 2.0030(18) .
Zn3 O101 2.0179(15) .
Zn3 O106 2.0311(17) .
Zn3 O103 2.0506(14) 1_455
Zn3 Zn4 2.9677(5) .
Zn4 O104 1.9691(16) 1_455
Zn4 O105 2.0459(15) .
Zn4 N104 2.0529(15) 1_556
Zn4 O107 2.0630(14) 1_565
Zn4 O102 2.0763(13) .
Mn1 Mn1' 0.8120(11) .
Mn1 Cl1 1.352(3) .
Mn1 O10 1.9065(19) .
Mn1 O9 1.973(2) .
Mn1 N3 2.1129(18) .
Mn1 N2 2.133(2) .
Mn1' Cl1 0.593(3) .
Mn1' O10 1.947(2) .
Mn1' O9 1.9880(17) .
Mn1' N3 1.999(2) .
Mn1' N2 1.999(2) .
Mn1' Cl1' 2.408(4) .
Mn2 O109 1.891(2) .
Mn2 O110 1.952(2) .
Mn2 N102 2.026(2) .
Mn2 N103 2.0386(18) .
Mn2 Cl2 2.0849(17) .
Cl1 Cl1' 1.882(4) .
Cl1 O9 1.912(2) .
Cl1 O10 2.067(4) .
O1 C1 1.225(2) .
O2 C1 1.321(3) .
O3 C14 1.275(3) .
O3 Zn2 2.0849(15) 1_565
O4 C14 1.210(2) .
O4 Zn1 2.0956(13) 1_565
O5 C15 1.288(2) .
O6 C15 1.289(2) .
O7 C28 1.239(2) .
O7 Zn1 2.0070(13) 1_655
O8 C28 1.219(3) .
O8 Zn2 2.0216(13) 1_655
O9 C37 1.250(3) .
O10 C57 1.279(3) .
O101 C101 1.328(3) .
O102 C101 1.270(2) .
O103 C114 1.215(2) .
O103 Zn3 2.0506(14) 1_655
O104 C114 1.264(3) .
O104 Zn4 1.9691(16) 1_655
O105 C115 1.223(3) .
O106 C115 1.250(2) .
O107 C128 1.261(2) .
O107 Zn4 2.0630(14) 1_545
O108 C128 1.233(3) .
O108 Zn3 1.9948(16) 1_545
O109 C137 1.398(4) .
O110 C157 1.322(3) .
N1 C33 1.333(3) .
N1 C29 1.400(3) .
N1 Zn2 2.0758(16) 1_554
N2 C40 1.278(3) .
N2 C45 1.447(3) .
N3 C51 1.280(3) .
N3 C46 1.510(3) .
N4 C64 1.257(3) .
N4 C65 1.336(3) .
N101 C129 1.243(3) .
N101 C133 1.332(3) .
N102 C140 1.337(3) .
N102 C145 1.456(3) .
N103 C151 1.347(4) .
N103 C146 1.379(3) .
N104 C165 1.323(3) .
N104 C164 1.405(3) .
N104 Zn4 2.0529(15) 1_554
C1 C2 1.466(3) .
C2 C3 1.317(3) .
C2 C7 1.350(3) .
C3 C4 1.494(3) .
C4 C5 1.338(3) .
C5 C6 1.437(3) .
C5 C8 1.462(3) .
C6 C7 1.339(3) .
C8 C9 1.380(3) .
C8 C13 1.473(3) .
C9 C10 1.334(3) .
C10 C11 1.410(3) .
C11 C12 1.354(3) .
C11 C14 1.478(3) .
C12 C13 1.482(3) .
C15 C16 1.477(3) .
C16 C17 1.282(3) .
C16 C21 1.399(3) .
C17 C18 1.448(3) .
C18 C19 1.389(3) .
C19 C20 1.284(3) .
C19 C22 1.392(3) .
C20 C21 1.478(3) .
C22 C27 1.329(3) .
C22 C23 1.402(3) .
C23 C24 1.433(3) .
C24 C25 1.370(3) .
C25 C26 1.375(3) .
C25 C28 1.586(3) .
C26 C27 1.299(3) .
C29 C30 1.480(3) .
C30 C31 1.375(3) .
C31 C32 1.333(3) .
C31 C34 1.449(3) .
C32 C33 1.421(4) .
C34 C39 1.355(3) .
C34 C35 1.405(3) .
C35 C36 1.508(4) .
C36 C37 1.339(4) .
C36 C40 1.547(3) .
C37 C38 1.517(3) .
C38 C39 1.365(4) .
C38 C41 1.580(4) .
C41 C44 1.410(4) .
C41 C42 1.540(5) .
C41 C43 1.586(3) .
C45 C46 1.440(5) .
C45 C50 1.541(3) .
C46 C47 1.443(3) .
C47 C48 1.614(4) .
C48 C49 1.513(5) .
C49 C50 1.474(3) .
C51 C52 1.443(4) .
C52 C53 1.472(3) .
C52 C57 1.497(3) .
C53 C54 1.439(3) .
C54 C62 1.417(3) .
C54 C55 1.475(3) .
C55 C56 1.329(3) .
C56 C57 1.397(4) .
C56 C58 1.540(3) .
C58 C61 1.389(4) .
C58 C60 1.401(5) .
C58 C59 1.442(5) .
C62 C66 1.333(3) .
C62 C63 1.417(3) .
C63 C64 1.444(3) .
C65 C66 1.371(3) .
C101 C102 1.422(3) .
C102 C107 1.388(3) .
C102 C103 1.436(3) .
C103 C104 1.332(3) .
C104 C105 1.418(3) .
C105 C106 1.481(3) .
C105 C108 1.547(3) .
C106 C107 1.461(3) .
C108 C113 1.411(3) .
C108 C109 1.411(3) .
C109 C110 1.368(3) .
C110 C111 1.433(3) .
C111 C112 1.378(3) .
C111 C114 1.539(3) .
C112 C113 1.335(3) .
C115 C116 1.512(3) .
C116 C117 1.422(3) .
C116 C121 1.459(3) .
C117 C118 1.316(3) .
C118 C119 1.317(3) .
C119 C120 1.326(4) .
C119 C122 1.549(3) .
C120 C121 1.422(3) .
C122 C127 1.256(3) .
C122 C123 1.450(3) .
C123 C124 1.415(4) .
C124 C125 1.331(3) .
C125 C126 1.358(4) .
C125 C128 1.585(3) .
C126 C127 1.249(4) .
C129 C130 1.375(3) .
C130 C131 1.339(4) .
C131 C132 1.488(4) .
C131 C134 1.506(4) .
C132 C133 1.335(4) .
C134 C135 1.334(4) .
C134 C139 1.563(4) .
C135 C136 1.347(4) .
C136 C140 1.390(3) .
C136 C137 1.446(4) .
C137 C138 1.462(4) .
C138 C139 1.349(4) .
C138 C141 1.583(5) .
C141 C144 1.369(7) .
C141 C143 1.517(5) .
C141 C142 1.654(5) .
C145 C146 1.408(3) .
C145 C150 1.667(5) .
C146 C147 1.585(3) .
C147 C148 1.469(4) .
C148 C149 1.459(4) .
C149 C150 1.533(4) .
C151 C152 1.442(4) .
C152 C153 1.341(3) .
C152 C157 1.343(3) .
C153 C154 1.326(4) .
C154 C155 1.365(3) .
C154 C162 1.553(3) .
C155 C156 1.399(4) .
C156 C157 1.456(4) .
C156 C158 1.688(4) .
C158 C160 1.322(6) .
C158 C161 1.638(9) .
C158 C159 1.716(5) .
C162 C163 1.383(3) .
C162 C166 1.385(3) .
C163 C164 1.391(3) .
C165 C166 1.396(3) .
