# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Joseph Hupp'
_publ_contact_author_address     
;
Department of Chemistry
Northwestern University
2145 Sheridan Rd.
Evanston
IL
60208-3113
UNITED STATES OF AMERICA
;

_publ_contact_author_email       J-HUPP@NORTHWESTERN.EDU

_publ_section_title              
;
A metal-organic framework material that functions as
an enantioselective catalyst for olefin epoxidation
;
loop_
_publ_author_name
'Joseph Hupp'
'So-Hye Cho.'
'Baoqing Ma.'
'Sonbinh Nguyen.'

data_cavity
_database_code_depnum_ccdc_archive 'CCDC 284675'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H144 Cl Mn N14 O28 Zn2'
_chemical_formula_weight         2163.38

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   15.1376(18)
_cell_length_b                   15.2092(18)
_cell_length_c                   26.300(3)
_cell_angle_alpha                73.271(2)
_cell_angle_beta                 77.508(2)
_cell_angle_gamma                82.596(2)
_cell_volume                     5647.2(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    20334
_cell_measurement_theta_min      1.38
_cell_measurement_theta_max      28.84

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      nm
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    calcd
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_process_details   XPREP

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Smart CCD 1000'
_diffrn_measurement_method       '/w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_decay_%        0
_diffrn_reflns_number            51451
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.1748
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.38
_diffrn_reflns_theta_max         28.84
_reflns_number_total             44994
_reflns_number_gt                20334
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       SMART
_computing_cell_refinement       'SMART, SAINT'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0697P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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       0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_number_reflns         44994
_refine_ls_number_parameters     1472
_refine_ls_number_restraints     1048
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1536
_refine_ls_wR_factor_gt          0.1391
_refine_ls_goodness_of_fit_ref   0.798
_refine_ls_restrained_S_all      0.796
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001

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
_atom_site_disorder_assembly
_atom_site_disorder_group
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_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.02444(11) 0.02876(11) 0.02341(10) -0.01624(8) -0.00370(9) -0.00433(10)
Zn2 0.02525(12) 0.02591(11) 0.02426(10) -0.01303(9) -0.00343(9) -0.00589(10)
Zn3 0.02470(13) 0.03622(14) 0.02802(12) -0.01834(10) -0.00476(10) -0.00211(11)
Zn4 0.02345(12) 0.03190(13) 0.02719(11) -0.01491(10) -0.00529(10) -0.00428(11)
Mn1 0.0408(4) 0.1354(6) 0.0103(3) -0.0342(3) -0.0037(3) -0.0143(4)
Mn1' 0.0399(4) 0.0921(5) 0.0197(3) -0.0317(3) -0.0034(3) -0.0095(4)
Mn2 0.0327(2) 0.1417(3) 0.04053(19) -0.05437(18) -0.00584(16) -0.0036(2)
Cl1 0.1294(17) 0.241(2) 0.0868(11) -0.0830(12) -0.0254(11) -0.0044(17)
Cl1' 0.298(4) 0.197(3) 0.288(4) -0.039(3) -0.139(3) 0.045(3)
Cl2 0.1558(10) 0.2452(15) 0.1825(10) -0.0617(10) -0.0788(8) -0.0017(10)
O1 0.0564(9) 0.0188(6) 0.0384(7) -0.0268(5) 0.000 0.000
O2 0.0410(8) 0.0418(7) 0.0317(6) -0.0286(5) -0.0037(6) -0.0053(7)
O3 0.0584(9) 0.0220(7) 0.0488(8) -0.0196(6) -0.0076(7) -0.0123(7)
O4 0.0379(8) 0.0278(7) 0.0312(7) -0.0168(5) -0.0016(6) -0.0091(6)
O5 0.0042(6) 0.0558(9) 0.0372(7) -0.0118(6) -0.0058(5) -0.0051(6)
O6 0.0243(7) 0.0256(7) 0.0339(7) -0.0033(6) -0.0040(6) -0.0036(6)
O7 0.0223(7) 0.0632(9) 0.0205(6) -0.0107(6) -0.0042(5) -0.0156(7)
O8 0.0110(7) 0.0625(10) 0.0344(8) -0.0085(7) -0.0038(6) 0.0031(7)
O9 0.0388(9) 0.2384(17) 0.0608(8) -0.1007(8) -0.0178(7) 0.0010(11)
O10 0.0396(9) 0.1950(17) 0.0267(7) -0.0507(9) 0.0047(7) -0.0212(11)
O101 0.0371(8) 0.0566(9) 0.0489(7) -0.0378(6) -0.0183(6) 0.0001(7)
O102 0.0170(7) 0.0404(8) 0.0434(8) -0.0238(6) 0.0002(6) -0.0034(6)
O103 0.0278(8) 0.0913(11) 0.0217(7) -0.0274(7) 0.0028(6) -0.0187(8)
O104 0.0524(9) 0.0234(8) 0.0272(7) 0.0011(6) -0.0133(7) -0.0081(7)
O105 0.0331(8) 0.0237(8) 0.0334(8) -0.0053(6) -0.0068(7) 0.0030(7)
O106 0.0336(8) 0.0631(11) 0.0334(8) 0.000 -0.0218(6) 0.000
O107 0.0363(9) 0.0288(8) 0.0437(8) -0.0136(7) -0.0067(7) -0.0006(7)
O108 0.0428(9) 0.0496(9) 0.0329(8) -0.0243(6) 0.0142(7) -0.0161(8)
O109 0.0741(13) 0.244(2) 0.0410(10) -0.0464(12) -0.0103(10) -0.0326(15)
O110 0.0783(14) 0.2143(19) 0.0638(10) -0.0934(10) -0.0126(10) 0.0072(14)
N1 0.0374(10) 0.0586(11) 0.0150(7) -0.0177(7) 0.0034(7) -0.0168(9)
N2 0.0280(11) 0.1473(17) 0.0426(10) -0.0556(10) 0.0015(8) -0.0019(12)
N3 0.0550(11) 0.1075(16) 0.0196(8) -0.0191(9) -0.0204(8) -0.0155(11)
N4 0.0163(8) 0.0165(8) 0.0384(9) 0.0003(7) -0.0044(7) -0.0057(7)
N101 0.0211(9) 0.0363(10) 0.0394(9) -0.0189(8) -0.0134(7) 0.0159(8)
N102 0.0657(13) 0.0747(14) 0.0371(10) -0.0212(9) -0.0034(10) -0.0151(11)
N103 0.0333(11) 0.1232(16) 0.0466(10) -0.0521(10) -0.0019(9) -0.0128(11)
N104 0.0130(8) 0.0508(10) 0.0209(7) -0.0295(6) -0.0042(6) 0.0026(7)
C2 0.0320(11) 0.0264(10) 0.0396(10) -0.0201(8) -0.0089(9) 0.0007(9)
C3 0.0807(17) 0.0415(12) 0.0322(10) -0.0266(8) -0.0054(11) -0.0102(12)
C4 0.123(2) 0.0267(12) 0.0301(11) -0.0090(9) -0.0195(13) -0.0185(13)
C5 0.0568(14) 0.0286(11) 0.0433(11) -0.0209(9) -0.0111(10) -0.0042(11)
C6 0.0808(16) 0.0335(11) 0.0334(10) -0.0240(8) -0.0121(11) -0.0089(12)
C7 0.0688(17) 0.0631(15) 0.0574(14) -0.0362(11) -0.0038(13) -0.0089(14)
C8 0.0840(17) 0.0249(11) 0.0327(11) -0.0173(9) 0.0043(12) -0.0156(12)
C9 0.0695(16) 0.0502(14) 0.0286(12) -0.0066(11) 0.0114(12) -0.0274(13)
C10 0.0758(17) 0.0352(12) 0.0301(11) -0.0227(9) 0.0040(11) -0.0067(12)
C11 0.0531(14) 0.0202(10) 0.0389(11) -0.0194(8) -0.0023(10) -0.0052(10)
C12 0.0907(19) 0.0052(10) 0.0555(14) -0.0083(10) 0.0325(14) -0.0191(12)
C13 0.122(2) 0.0409(12) 0.0457(12) -0.0377(9) 0.0218(14) -0.0176(15)
C14 0.0223(10) 0.0329(11) 0.0410(11) -0.0140(9) -0.0122(9) 0.0038(9)
C15 0.0189(10) 0.0388(11) 0.0295(10) -0.0184(8) -0.0016(8) 0.0035(9)
C16 0.0252(12) 0.0612(15) 0.0329(11) -0.0174(10) 0.0010(10) 0.0041(11)
C17 0.0188(11) 0.0791(18) 0.0488(15) 0.0105(13) -0.0038(11) -0.0231(12)
C18 0.0343(13) 0.111(2) 0.0440(14) 0.0159(16) -0.0223(11) -0.0016(15)
C19 0.0128(10) 0.0619(16) 0.0310(12) 0.0047(11) -0.0063(9) -0.0014(11)
C20 0.0193(11) 0.092(2) 0.0484(15) 0.0085(14) 0.0001(11) -0.0235(12)
C21 0.0126(10) 0.0779(18) 0.0506(14) -0.0001(13) -0.0102(10) 0.0029(12)
C22 0.0400(12) 0.0737(15) 0.0144(9) -0.0132(9) -0.0066(9) -0.0126(12)
C23 0.0065(9) 0.0914(18) 0.0471(13) -0.0160(12) -0.0081(9) -0.0038(11)
C24 0.0289(12) 0.0792(19) 0.0444(13) -0.0069(13) -0.0183(10) 0.0054(13)
C25 0.0232(11) 0.0672(14) 0.0208(9) -0.0175(9) 0.0008(8) -0.0112(10)
C26 0.0191(10) 0.0668(14) 0.0230(10) -0.0172(9) 0.0094(9) -0.0139(10)
C27 0.0460(12) 0.0667(16) 0.0247(10) 0.0058(10) -0.0236(9) -0.0229(11)
C28 0.0091(9) 0.0508(12) 0.0466(11) -0.0313(9) -0.0061(8) 0.0050(9)
C29 0.0307(12) 0.0635(13) 0.0258(10) -0.0293(9) 0.0015(9) 0.0202(11)
C30 0.0458(14) 0.0915(16) 0.0421(11) -0.0492(10) 0.0075(11) -0.0096(13)
C31 0.0274(11) 0.0565(13) 0.0150(9) -0.0154(8) -0.0062(8) 0.0010(10)
C32 0.0657(16) 0.186(3) 0.0489(13) -0.0331(16) -0.0448(11) 0.0118(19)
C33 0.0654(14) 0.0583(13) 0.0302(9) -0.0331(8) -0.0279(9) 0.0180(12)
C34 0.0361(12) 0.0665(14) 0.0392(10) -0.0329(9) -0.0169(9) 0.0160(11)
C35 0.0629(16) 0.0766(16) 0.0413(12) -0.0357(10) 0.0045(12) -0.0136(14)
C36 0.0469(15) 0.140(2) 0.0352(11) -0.0478(12) -0.0086(11) 0.0211(16)
C38 0.0317(14) 0.276(3) 0.0203(11) -0.0566(15) -0.0003(10) -0.0172(19)
C39 0.0579(15) 0.140(2) 0.0337(10) -0.0535(10) -0.0129(10) -0.0102(15)
C40 0.0339(13) 0.138(2) 0.0294(11) -0.0346(12) -0.0036(10) -0.0074(15)
C41 0.0487(16) 0.149(2) 0.0401(13) -0.0477(13) -0.0016(12) 0.0038(17)
C42 0.102(2) 0.247(3) 0.1634(18) -0.1522(15) -0.0547(15) -0.022(2)
C43 0.0283(14) 0.263(4) 0.0423(14) -0.0505(19) -0.0080(12) 0.006(2)
C44 0.108(3) 0.229(4) 0.0518(19) -0.047(2) 0.015(2) 0.002(3)
C45 0.0495(14) 0.192(2) 0.0417(10) -0.0753(10) -0.0132(9) -0.0240(14)
C46 0.0404(15) 0.264(4) 0.0504(15) -0.0541(18) -0.0115(12) -0.033(2)
C47 0.0259(13) 0.125(2) 0.0578(14) -0.0452(13) 0.0114(11) -0.0242(13)
C48 0.0640(18) 0.213(3) 0.0432(13) -0.0594(15) -0.0130(13) -0.015(2)
C49 0.0381(16) 0.306(3) 0.0622(13) -0.1173(14) 0.0002(12) -0.006(2)
C50 0.0156(12) 0.264(3) 0.0308(11) -0.0681(14) 0.0020(9) -0.0193(16)
C51 0.0381(14) 0.092(2) 0.020 0.000 0.000 0.000
C52 0.0462(14) 0.0986(19) 0.0204(11) -0.0184(11) 0.0043(10) -0.0172(14)
C53 0.0391(12) 0.0802(15) 0.0301(10) -0.0285(9) -0.0126(9) -0.0123(11)
C54 0.0338(11) 0.0533(13) 0.0296(10) -0.0122(9) -0.0138(9) -0.0075(11)
C55 0.0337(13) 0.1096(19) 0.0354(11) -0.0360(11) -0.0041(10) -0.0038(13)
C56 0.0226(11) 0.1337(18) 0.0466(10) -0.0595(10) -0.0183(8) 0.0022(12)
C57 0.0452(16) 0.154(2) 0.0345(13) -0.0399(14) 0.0048(12) -0.0050(17)
C58 0.0694(17) 0.0806(18) 0.010 0.000 0.000 0.035
C59 0.069(2) 0.277(4) 0.104(2) -0.085(2) -0.011(2) -0.020(3)
C61 0.0758(19) 0.321(3) 0.1062(17) -0.1506(16) 0.0505(16) -0.104(2)
C62 0.0208(10) 0.0510(13) 0.0323(10) -0.0185(9) -0.0042(8) -0.0073(10)
C63 0.0361(11) 0.0941(15) 0.0266(9) -0.0371(9) -0.0044(8) -0.0242(11)
C64 0.0328(13) 0.0798(16) 0.0357(11) -0.0314(11) 0.0194(11) -0.0032(13)
C66 0.0345(14) 0.119(2) 0.0423(12) -0.0438(12) 0.0038(11) -0.0040(14)
C101 0.0420(12) 0.0223(11) 0.0178(9) -0.0011(8) -0.0147(9) -0.0075(10)
C102 0.0114(10) 0.0302(12) 0.0471(12) -0.0105(9) -0.0115(9) -0.0012(9)
C103 0.0353(12) 0.0837(16) 0.0192(10) -0.0197(10) -0.0010(9) -0.0264(11)
C104 0.0390(13) 0.0943(19) 0.0239(11) -0.0191(11) -0.0039(10) -0.0197(13)
C105 0.0074(9) 0.0428(13) 0.0495(13) -0.0058(11) -0.0104(9) -0.0061(9)
C106 0.0177(11) 0.0541(14) 0.0393(12) -0.0177(10) -0.0050(9) -0.0014(11)
C107 0.0208(11) 0.0396(12) 0.0380(11) -0.0199(9) -0.0045(9) -0.0082(9)
C108 0.0221(11) 0.0755(15) 0.0348(10) -0.0257(9) -0.0093(8) -0.0192(10)
C109 0.0222(11) 0.0526(15) 0.0297(12) 0.0053(11) 0.0026(10) -0.0129(11)
C110 0.0255(12) 0.0498(14) 0.0293(11) -0.0115(10) -0.0010(10) 0.0017(11)
C111 0.0305(11) 0.0272(11) 0.0211(10) -0.0012(8) -0.0167(8) -0.0015(9)
C112 0.0497(15) 0.0631(18) 0.0313(13) 0.0227(13) -0.0146(12) -0.0164(14)
C113 0.0301(12) 0.0595(17) 0.0413(14) 0.0311(13) -0.0200(10) -0.0183(12)
C114 0.0235(11) 0.0241(11) 0.0422(12) -0.0086(9) -0.0068(9) -0.0110(9)
C116 0.0280(11) 0.0308(11) 0.0183(9) -0.0117(8) 0.0014(9) -0.0050(10)
C117 0.0527(14) 0.0224(12) 0.0532(13) -0.0077(10) -0.0220(11) -0.0093(11)
C118 0.0608(16) 0.0524(13) 0.0490(12) -0.0367(9) -0.0095(11) -0.0098(12)
C119 0.0719(17) 0.0331(13) 0.0239(11) -0.0129(9) -0.0012(12) -0.0071(13)
C120 0.0608(16) 0.0236(13) 0.0451(14) 0.0003(11) -0.0084(12) -0.0108(12)
C121 0.0721(17) 0.0172(11) 0.0249(11) -0.0073(9) -0.0087(11) -0.0004(12)
C122 0.0538(15) 0.0420(14) 0.0390(12) -0.0148(10) -0.0083(11) -0.0055(12)
C123 0.111(2) 0.0385(13) 0.0488(14) -0.0231(10) -0.0065(14) -0.0257(14)
C124 0.0722(18) 0.0426(14) 0.0465(14) -0.0206(11) 0.0065(14) -0.0171(14)
C125 0.0440(14) 0.0354(12) 0.0480(13) -0.0217(10) -0.0027(11) -0.0071(11)
C126 0.109(2) 0.0546(15) 0.0304(12) -0.0210(10) 0.0037(14) -0.0327(15)
C127 0.115(2) 0.0352(14) 0.0328(13) -0.0107(11) 0.0195(15) -0.0317(15)
C128 0.0408(13) 0.0392(11) 0.0332(10) -0.0288(8) 0.0062(10) -0.0162(10)
C129 0.0361(12) 0.0479(14) 0.0448(12) -0.0190(10) -0.0148(10) -0.0053(11)
C130 0.0288(12) 0.0889(18) 0.0527(13) -0.0394(11) -0.0165(10) 0.0020(13)
C131 0.0580(17) 0.120(2) 0.0444(13) -0.0360(13) -0.0186(12) -0.0071(16)
C132 0.0347(14) 0.0516(14) 0.0511(14) -0.0259(11) 0.0010(12) 0.0046(12)
C133 0.0339(14) 0.088(2) 0.0278(12) -0.0140(12) 0.0106(11) -0.0043(14)
C134 0.0683(18) 0.148(2) 0.0387(13) -0.0398(14) -0.0123(13) -0.0184(18)
C135 0.0265(12) 0.140(2) 0.0591(13) -0.0537(13) -0.0125(10) -0.0092(14)
C136 0.0334(13) 0.138(2) 0.0383(12) -0.0443(12) -0.0110(10) -0.0002(15)
C137 0.0478(15) 0.097(2) 0.010 0.000 0.000 0.000
C138 0.0741(19) 0.158(2) 0.1069(17) -0.0865(15) -0.0423(14) 0.0038(18)
C139 0.0408(16) 0.174(3) 0.0567(14) -0.0677(14) -0.0041(12) -0.0049(17)
C140 0.0512(14) 0.114(2) 0.0304(12) -0.0199(12) -0.0107(10) -0.0318(14)
C141 0.0439(17) 0.260(4) 0.0796(18) -0.074(2) -0.0198(14) -0.021(2)
C142 0.0611(19) 0.361(5) 0.0977(19) -0.115(2) -0.0567(15) 0.050(3)
C143 0.068(3) 0.413(6) 0.148(3) -0.148(3) -0.031(2) 0.035(3)
C144 0.0376(16) 0.473(6) 0.074(2) -0.101(3) 0.0077(15) -0.089(2)
C145 0.0596(17) 0.0791(17) 0.0492(14) -0.0275(12) 0.0138(13) -0.0192(14)
C146 0.0360(15) 0.155(2) 0.0545(12) -0.0748(12) -0.0048(11) 0.0033(15)
C147 0.0764(17) 0.1095(18) 0.0245(11) -0.0312(11) -0.0018(11) -0.0433(14)
C148 0.0348(13) 0.149(2) 0.0339(13) -0.0219(14) 0.0029(11) -0.0412(14)
C149 0.0360(17) 0.255(4) 0.110(2) -0.092(2) -0.0025(17) -0.014(2)
C150 0.090(2) 0.232(3) 0.0624(17) -0.0671(18) -0.0048(17) -0.050(2)
C152 0.0441(14) 0.0940(15) 0.0344(10) -0.0512(9) -0.0127(9) 0.0038(13)
C153 0.0366(14) 0.0811(17) 0.0426(13) -0.0326(11) 0.0054(12) 0.0020(14)
C154 0.0268(13) 0.1067(18) 0.0349(11) -0.0450(11) 0.0036(10) 0.0045(13)
C155 0.0447(16) 0.120(2) 0.0546(14) -0.0475(13) -0.0075(13) -0.0017(16)
C156 0.083(2) 0.130(3) 0.0301(15) 0.000 0.042 0.000
C157 0.0303(12) 0.1338(18) 0.0405(10) -0.0603(10) -0.0192(9) 0.0014(13)
C158 0.0224(17) 0.416(6) 0.129(4) 0.065(4) -0.002(2) -0.064(3)
C159 0.0192(15) 0.386(4) 0.0685(14) -0.1396(17) -0.0022(12) 0.020(2)
C160 0.068(2) 0.372(6) 0.0152(15) -0.012(3) -0.0080(15) 0.016(3)
C161 0.0200(17) 0.395(7) 0.156(4) 0.149 -0.010(2) 0.007(3)
C162 0.0435(14) 0.0612(14) 0.0210(10) -0.0269(9) -0.0096(9) 0.0132(12)
C163 0.0393(14) 0.0651(16) 0.0491(13) -0.0288(11) -0.0165(11) 0.0209(13)
C164 0.0301(10) 0.0455(13) 0.0366(10) -0.0179(9) -0.0276(8) 0.0043(10)
C166 0.0280(12) 0.0979(18) 0.0203(10) -0.0223(11) -0.0047(9) -0.0138(12)

_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
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) . ?

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
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) . . ?

_diffrn_measured_fraction_theta_max 0.884
_diffrn_reflns_theta_full        28.84
_diffrn_measured_fraction_theta_full 0.884
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.070