#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306369.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_4306369
loop_
_publ_author_name
'Patrick L. Feng'
'Changhyun Koo'
'John J. Henderson'
'Motohiro Nakano'
'Stephen Hill'
'Enrique del Barco'
'David N. Hendrickson'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry
University of California-San Diego
La Jolla, CA 92092
USA
;
_publ_contact_author_email       dhendrickson@ucsd.edu
_publ_contact_author_name        'David N. Hendrickson'
_publ_section_title
;
Single-Molecule-Magnet Behavior and Spin Changes Affected by Crystal
Packing Effects
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8610
_journal_page_last               8612
_journal_paper_doi               10.1021/ic801208z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C21 H12 I2 Mn3 N21 O7 Zn2, 3(C8 H20 N)'
_chemical_formula_sum            'C45 H72 I2 Mn3 N24 O7 Zn2'
_chemical_formula_weight         1610.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.521(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.918(5)
_cell_length_b                   48.221(11)
_cell_length_c                   14.693(3)
_cell_measurement_reflns_used    23834
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.44
_cell_measurement_theta_min      1.39
_cell_volume                     13085(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP32
_computing_publication_material  WINGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1215
_diffrn_reflns_av_sigmaI/netI    0.1087
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       58
_diffrn_reflns_limit_k_min       -58
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            141515
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.44
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    2.293
_exptl_absorpt_correction_T_max  0.709
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6456
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
  SQUEEZE (PLATON, A.Spek) was used to treat diffuse solvent
 contributions.  Total electron count found = 99/unit cell.
 Calculated for 1 methanol (the re'xtal solvent)
 = 108/unit cell.  The intensive properties (density, F(000), etc.)
 reflect these contributions.
;
_refine_diff_density_max         1.264
_refine_diff_density_min         -2.121
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1519
_refine_ls_number_reflns         23834
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.375
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0802P)²+86.0274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1783
_refine_ls_wR_factor_ref         0.1987
_reflns_number_gt                14746
_reflns_number_total             23834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801208z_si_002_4.cif
_cod_data_source_block           4
_cod_database_code               4306369
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
N48 N 0.7170(5) 0.29718(16) 0.0460(6) 0.033(2) Uani 1 1 d . . .
N44 N 0.4416(5) 0.3030(2) 0.6550(7) 0.046(3) Uani 1 1 d . . .
N47 N 0.9820(5) 0.43580(19) 0.1034(8) 0.052(3) Uani 1 1 d . . .
N43 N 0.0921(5) 0.2590(2) 0.6712(7) 0.046(3) Uani 1 1 d . . .
C37 C 0.8041(5) 0.30390(19) 0.7454(7) 0.025(2) Uani 1 1 d . . .
C83 C 0.7013(6) 0.31425(19) 0.1260(7) 0.032(2) Uani 1 1 d . . .
H83A H 0.6712 0.3034 0.1583 0.039 Uiso 1 1 calc R . .
H83B H 0.7466 0.3180 0.1698 0.039 Uiso 1 1 calc R . .
C38 C 0.8325(5) 0.2806(2) 0.7967(7) 0.029(2) Uani 1 1 d . . .
H38 H 0.8071 0.2639 0.7877 0.035 Uiso 1 1 calc R . .
C72 C 0.5321(6) 0.46990(19) 0.1154(7) 0.035(3) Uani 1 1 d . . .
H72A H 0.5138 0.4513 0.1066 0.052 Uiso 1 1 calc R . .
H72B H 0.5798 0.4706 0.1029 0.052 Uiso 1 1 calc R . .
H72C H 0.5006 0.4821 0.0736 0.052 Uiso 1 1 calc R . .
C87 C 0.7581(6) 0.27211(19) 0.0920(7) 0.033(2) Uani 1 1 d . . .
H87A H 0.8038 0.2783 0.1301 0.040 Uiso 1 1 calc R . .
H87B H 0.7305 0.2637 0.1333 0.040 Uiso 1 1 calc R . .
C88 C 0.7734(7) 0.2501(2) 0.0254(8) 0.049(3) Uani 1 1 d . . .
H88A H 0.7288 0.2443 -0.0145 0.073 Uiso 1 1 calc R . .
H88B H 0.7965 0.2345 0.0602 0.073 Uiso 1 1 calc R . .
H88C H 0.8047 0.2577 -0.0119 0.073 Uiso 1 1 calc R . .
C40 C 0.9328(6) 0.3074(3) 0.8754(8) 0.046(3) Uani 1 1 d . . .
H40 H 0.9752 0.3089 0.9211 0.055 Uiso 1 1 calc R . .
C39 C 0.8981(6) 0.2819(2) 0.8610(7) 0.038(3) Uani 1 1 d . . .
H39 H 0.9182 0.2662 0.8934 0.046 Uiso 1 1 calc R . .
C85 C 0.6488(7) 0.2885(3) -0.0202(9) 0.060(4) Uani 1 1 d . . .
H85A H 0.6228 0.3050 -0.0464 0.072 Uiso 1 1 calc R . .
H85B H 0.6617 0.2782 -0.0711 0.072 Uiso 1 1 calc R . .
C84 C 0.6639(6) 0.3414(2) 0.0964(8) 0.041(3) Uani 1 1 d . . .
H84A H 0.6933 0.3523 0.0644 0.062 Uiso 1 1 calc R . .
H84B H 0.6568 0.3513 0.1504 0.062 Uiso 1 1 calc R . .
H84C H 0.6179 0.3379 0.0555 0.062 Uiso 1 1 calc R . .
C49 C 0.1581(6) 0.2412(3) 0.6859(11) 0.069(4) Uani 1 1 d . . .
H49A H 0.2002 0.2527 0.6872 0.083 Uiso 1 1 calc R . .
H49B H 0.1539 0.2284 0.6340 0.083 Uiso 1 1 calc R . .
C57 C 0.4104(8) 0.3061(3) 0.5556(8) 0.056(4) Uani 1 1 d . . .
H57A H 0.4384 0.2950 0.5209 0.067 Uiso 1 1 calc R . .
H57B H 0.4145 0.3253 0.5383 0.067 Uiso 1 1 calc R . .
C43 C 0.0786(7) 0.2730(3) 0.5774(10) 0.069(4) Uani 1 1 d . . .
H43A H 0.0311 0.2664 0.5461 0.083 Uiso 1 1 calc R . .
H43B H 0.0720 0.2924 0.5913 0.083 Uiso 1 1 calc R . .
C55 C 0.4372(8) 0.2732(3) 0.6859(11) 0.069(5) Uani 1 1 d . . .
H55A H 0.3866 0.2679 0.6752 0.083 Uiso 1 1 calc R . .
H55B H 0.4569 0.2722 0.7526 0.083 Uiso 1 1 calc R . .
C51 C 0.4031(7) 0.3211(3) 0.7138(9) 0.060(4) Uani 1 1 d . . .
H51A H 0.3547 0.3138 0.7092 0.072 Uiso 1 1 calc R . .
H51B H 0.4285 0.3195 0.7784 0.072 Uiso 1 1 calc R . .
C89 C 0.7605(9) 0.3134(3) -0.0115(9) 0.064(4) Uani 1 1 d . . .
H89A H 0.7725 0.3012 -0.0584 0.077 Uiso 1 1 calc R . .
H89B H 0.7306 0.3283 -0.0437 0.077 Uiso 1 1 calc R . .
C81 C 1.0219(8) 0.4383(3) 0.0249(10) 0.068(4) Uani 1 1 d . . .
H81A H 1.0688 0.4466 0.0501 0.081 Uiso 1 1 calc R . .
H81B H 1.0308 0.4197 0.0047 0.081 Uiso 1 1 calc R . .
C56 C 0.4770(9) 0.2518(3) 0.6375(11) 0.077(5) Uani 1 1 d . . .
H56A H 0.4624 0.2540 0.5711 0.115 Uiso 1 1 calc R . .
H56B H 0.4652 0.2334 0.6544 0.115 Uiso 1 1 calc R . .
H56C H 0.5283 0.2547 0.6567 0.115 Uiso 1 1 calc R . .
C79 C 0.9704(7) 0.4644(3) 0.1407(10) 0.065(4) Uani 1 1 d . . .
H79A H 0.9454 0.4758 0.0892 0.077 Uiso 1 1 calc R . .
H79B H 0.9387 0.4626 0.1842 0.077 Uiso 1 1 calc R . .
C86 C 0.6003(7) 0.2714(3) 0.0213(11) 0.074(5) Uani 1 1 d . . .
H86A H 0.6201 0.2530 0.0324 0.112 Uiso 1 1 calc R . .
H86B H 0.5537 0.2704 -0.0204 0.112 Uiso 1 1 calc R . .
H86C H 0.5953 0.2794 0.0793 0.112 Uiso 1 1 calc R . .
C77 C 1.0272(9) 0.4176(3) 0.1746(12) 0.092(6) Uani 1 1 d . . .
H77A H 1.0752 0.4256 0.1934 0.111 Uiso 1 1 calc R . .
H77B H 1.0321 0.3996 0.1471 0.111 Uiso 1 1 calc R . .
C78 C 0.9947(10) 0.4137(3) 0.2621(11) 0.088(5) Uani 1 1 d . . .
H78A H 0.9931 0.4313 0.2923 0.132 Uiso 1 1 calc R . .
H78B H 1.0243 0.4010 0.3044 0.132 Uiso 1 1 calc R . .
H78C H 0.9466 0.4064 0.2436 0.132 Uiso 1 1 calc R . .
C50 C 0.1691(8) 0.2244(3) 0.7780(12) 0.081(5) Uani 1 1 d . . .
H50A H 0.1772 0.2370 0.8300 0.121 Uiso 1 1 calc R . .
H50B H 0.2103 0.2124 0.7829 0.121 Uiso 1 1 calc R . .
H50C H 0.1267 0.2135 0.7782 0.121 Uiso 1 1 calc R . .
C53 C 0.5208(8) 0.3116(3) 0.6648(11) 0.078(5) Uani 1 1 d . . .
H53A H 0.5412 0.3014 0.6197 0.093 Uiso 1 1 calc R . .
H53B H 0.5228 0.3312 0.6506 0.093 Uiso 1 1 calc R . .
C82 C 0.9865(9) 0.4545(3) -0.0589(11) 0.078(5) Uani 1 1 d . . .
H82A H 0.9443 0.4448 -0.0915 0.118 Uiso 1 1 calc R . .
H82B H 1.0198 0.4568 -0.0993 0.118 Uiso 1 1 calc R . .
H82C H 0.9727 0.4724 -0.0400 0.118 Uiso 1 1 calc R . .
C52 C 0.3970(12) 0.3515(3) 0.6881(15) 0.130(9) Uani 1 1 d . . .
H52A H 0.4440 0.3600 0.7046 0.195 Uiso 1 1 calc R . .
H52B H 0.3649 0.3605 0.7211 0.195 Uiso 1 1 calc R . .
H52C H 0.3784 0.3534 0.6222 0.195 Uiso 1 1 calc R . .
C75 C 0.9085(9) 0.4243(3) 0.0635(13) 0.090(5) Uani 1 1 d . . .
H75A H 0.8834 0.4370 0.0161 0.108 Uiso 1 1 calc R . .
H75B H 0.8815 0.4236 0.1125 0.108 Uiso 1 1 calc R . .
C80 C 1.0382(9) 0.4797(3) 0.1894(12) 0.090(5) Uani 1 1 d . . .
H80A H 1.0656 0.4682 0.2377 0.135 Uiso 1 1 calc R . .
H80B H 1.0249 0.4965 0.2161 0.135 Uiso 1 1 calc R . .
H80C H 1.0671 0.4840 0.1450 0.135 Uiso 1 1 calc R . .
C90 C 0.8277(9) 0.3254(3) 0.0434(12) 0.083(6) Uani 1 1 d . . .
H90A H 0.8163 0.3379 0.0891 0.125 Uiso 1 1 calc R . .
H90B H 0.8523 0.3353 0.0028 0.125 Uiso 1 1 calc R . .
H90C H 0.8583 0.3108 0.0743 0.125 Uiso 1 1 calc R . .
C58 C 0.3332(8) 0.2976(3) 0.5279(11) 0.077(5) Uani 1 1 d . . .
H58A H 0.3295 0.2779 0.5339 0.116 Uiso 1 1 calc R . .
H58B H 0.3141 0.3029 0.4643 0.116 Uiso 1 1 calc R . .
H58C H 0.3060 0.3066 0.5675 0.116 Uiso 1 1 calc R . .
C45 C 0.106(2) 0.2802(5) 0.7389(14) 0.28(3) Uani 1 1 d . . .
H45A H 0.0934 0.2713 0.7923 0.335 Uiso 1 1 calc R . .
H45B H 0.1585 0.2809 0.7536 0.335 Uiso 1 1 calc R . .
C54 C 0.5664(9) 0.3063(5) 0.7617(13) 0.121(8) Uani 1 1 d . . .
H54A H 0.5529 0.3191 0.8050 0.181 Uiso 1 1 calc R . .
H54B H 0.6166 0.3087 0.7611 0.181 Uiso 1 1 calc R . .
H54C H 0.5584 0.2877 0.7804 0.181 Uiso 1 1 calc R . .
C48 C -0.0178(17) 0.2320(6) 0.6294(18) 0.24(2) Uani 1 1 d . . .
H48A H -0.0562 0.2446 0.6038 0.354 Uiso 1 1 calc R . .
H48B H -0.0355 0.2181 0.6658 0.354 Uiso 1 1 calc R . .
H48C H -0.0006 0.2232 0.5797 0.354 Uiso 1 1 calc R . .
C47 C 0.0301(10) 0.2443(8) 0.677(3) 0.27(3) Uani 1 1 d . . .
H47A H 0.0490 0.2308 0.7253 0.328 Uiso 1 1 calc R . .
H47B H 0.0043 0.2576 0.7076 0.328 Uiso 1 1 calc R . .
C46 C 0.0895(10) 0.3056(5) 0.750(2) 0.23(2) Uani 1 1 d . . .
H46A H 0.0393 0.3086 0.7222 0.347 Uiso 1 1 calc R . .
H46B H 0.1189 0.3176 0.7219 0.347 Uiso 1 1 calc R . .
H46C H 0.0977 0.3096 0.8159 0.347 Uiso 1 1 calc R . .
C76 C 0.9074(18) 0.3955(4) 0.0204(16) 0.200(16) Uani 1 1 d . . .
H76A H 0.9248 0.3966 -0.0362 0.300 Uiso 1 1 calc R . .
H76B H 0.8587 0.3885 0.0068 0.300 Uiso 1 1 calc R . .
H76C H 0.9379 0.3833 0.0634 0.300 Uiso 1 1 calc R . .
C44 C 0.1142(17) 0.2738(7) 0.5128(18) 0.27(2) Uani 1 1 d . . .
H44A H 0.1642 0.2697 0.5387 0.403 Uiso 1 1 calc R . .
H44B H 0.1103 0.2919 0.4853 0.403 Uiso 1 1 calc R . .
H44C H 0.0950 0.2603 0.4660 0.403 Uiso 1 1 calc R . .
I1 I 0.31173(4) 0.277248(13) 0.90878(5) 0.0440(2) Uani 1 1 d . . .
I3 I 0.49755(4) 0.427350(15) 0.61029(6) 0.0444(2) Uani 1 1 d . . .
I2 I 0.20840(5) 0.503309(15) 1.02889(6) 0.0515(2) Uani 1 1 d . . .
I4 I 0.89944(5) 0.298420(18) 0.32863(7) 0.0618(3) Uani 1 1 d . . .
Zn2 Zn 0.23752(6) 0.45307(2) 0.99210(8) 0.0248(3) Uani 1 1 d . . .
Zn1 Zn 0.28245(6) 0.32837(2) 0.92923(8) 0.0240(3) Uani 1 1 d . . .
Zn4 Zn 0.79836(6) 0.32452(2) 0.38528(9) 0.0329(3) Uani 1 1 d . . .
Zn3 Zn 0.59302(6) 0.39372(2) 0.57144(8) 0.0290(3) Uani 1 1 d . . .
Mn2 Mn 0.36076(7) 0.39473(3) 1.00947(10) 0.0182(3) Uani 1 1 d . . .
Mn3 Mn 0.22194(7) 0.39434(3) 0.83185(10) 0.0187(3) Uani 1 1 d . . .
Mn1 Mn 0.19896(7) 0.38217(3) 1.04273(10) 0.0212(3) Uani 1 1 d . . .
Mn5 Mn 0.61886(7) 0.33127(3) 0.43977(10) 0.0209(3) Uani 1 1 d . . .
Mn4 Mn 0.70184(8) 0.38765(3) 0.39533(11) 0.0241(3) Uani 1 1 d . . .
Mn6 Mn 0.75782(8) 0.35465(3) 0.59208(11) 0.0277(4) Uani 1 1 d . . .
O1 O 0.2601(3) 0.39030(11) 0.9599(4) 0.0188(13) Uani 1 1 d . . .
O13 O 0.6471(3) 0.31138(12) 0.5541(5) 0.0269(15) Uani 1 1 d . . .
O11 O 0.6208(3) 0.37533(12) 0.3029(4) 0.0260(15) Uani 1 1 d . . .
O7 O 0.1142(3) 0.38795(12) 0.9483(5) 0.0245(15) Uani 1 1 d . . .
O6 O 0.1811(3) 0.39740(12) 0.7041(4) 0.0241(15) Uani 1 1 d . . .
N16 N 0.1953(4) 0.44121(15) 0.8617(6) 0.0241(18) Uani 1 1 d . . .
O3 O 0.3499(3) 0.39003(12) 1.1347(4) 0.0249(15) Uani 1 1 d . . .
N4 N 0.3747(4) 0.34837(14) 0.9800(5) 0.0202(17) Uani 1 1 d . . .
O12 O 0.5479(3) 0.30415(12) 0.4044(4) 0.0266(15) Uani 1 1 d . . .
N20 N 0.3758(4) 0.40136(13) 0.8793(5) 0.0204(17) Uani 1 1 d . . .
N42 N 0.7113(4) 0.31818(15) 0.6130(5) 0.0246(18) Uani 1 1 d . . .
N22 N 0.6377(4) 0.41394(15) 0.4799(6) 0.030(2) Uani 1 1 d . . .
N7 N 0.2364(4) 0.34783(15) 0.8102(5) 0.0230(18) Uani 1 1 d . . .
N21 N 0.1221(4) 0.38813(14) 0.8570(6) 0.0217(18) Uani 1 1 d . . .
O8 O 0.6943(3) 0.35757(11) 0.4749(4) 0.0232(14) Uani 1 1 d . . .
O9 O 0.8047(3) 0.38865(13) 0.5758(5) 0.0331(17) Uani 1 1 d . . .
O10 O 0.7092(3) 0.41783(12) 0.3175(5) 0.0291(16) Uani 1 1 d . . .
N25 N 0.5413(4) 0.36118(14) 0.4992(5) 0.0228(18) Uani 1 1 d . . .
N10 N 0.2041(4) 0.42906(16) 1.0852(6) 0.0275(19) Uani 1 1 d . . .
N40 N 0.7883(4) 0.40100(15) 0.4895(6) 0.0271(19) Uani 1 1 d . . .
N17 N 0.1428(4) 0.45111(14) 0.8114(6) 0.0234(18) Uani 1 1 d . . .
O5 O 0.3149(3) 0.40315(12) 0.8082(4) 0.0216(14) Uani 1 1 d . . .
O2 O 0.1380(3) 0.37290(13) 1.1217(5) 0.0291(16) Uani 1 1 d . . .
N5 N 0.4311(5) 0.33798(16) 0.9726(6) 0.035(2) Uani 1 1 d . . .
N23 N 0.6392(4) 0.43882(17) 0.4722(6) 0.033(2) Uani 1 1 d . . .
N26 N 0.4790(5) 0.36460(13) 0.4620(6) 0.0230(18) Uani 1 1 d . . .
N41 N 0.5816(4) 0.35244(14) 0.3221(6) 0.0242(18) Uani 1 1 d . . .
N1 N 0.2127(4) 0.33593(14) 1.0106(6) 0.0234(18) Uani 1 1 d . . .
N32 N 0.8042(5) 0.37118(17) 0.2665(7) 0.041(2) Uani 1 1 d . . .
C34 C 0.4354(5) 0.28440(17) 0.3360(7) 0.022(2) Uani 1 1 d . . .
H34 H 0.4443 0.2705 0.3808 0.027 Uiso 1 1 calc R . .
C15 C 0.0610(5) 0.38700(18) 0.7967(7) 0.026(2) Uani 1 1 d . . .
N35 N 0.6841(4) 0.28445(17) 0.3296(6) 0.030(2) Uani 1 1 d . . .
N34 N 0.6993(4) 0.30661(15) 0.3669(6) 0.0246(18) Uani 1 1 d . . .
O14 O 0.8194(4) 0.35214(14) 0.7097(5) 0.0371(18) Uani 1 1 d . . .
N19 N 0.2846(4) 0.37998(14) 1.1486(5) 0.0211(17) Uani 1 1 d . . .
N18 N 0.0933(5) 0.46053(17) 0.7622(7) 0.043(2) Uani 1 1 d . . .
N28 N 0.6743(5) 0.37647(18) 0.6614(6) 0.037(2) Uani 1 1 d . . .
N2 N 0.1615(5) 0.32087(17) 1.0085(6) 0.034(2) Uani 1 1 d . . .
O4 O 0.4592(3) 0.39896(13) 1.0601(4) 0.0248(15) Uani 1 1 d . . .
C35 C 0.4878(5) 0.30535(17) 0.3367(6) 0.022(2) Uani 1 1 d . . .
C27 C 0.7566(6) 0.45497(19) 0.2484(8) 0.036(3) Uani 1 1 d . . .
H27 H 0.7172 0.4542 0.1981 0.043 Uiso 1 1 calc R . .
C29 C 0.5223(5) 0.34814(17) 0.2600(7) 0.023(2) Uani 1 1 d . . .
C30 C 0.4739(5) 0.32554(17) 0.2663(6) 0.022(2) Uani 1 1 d . . .
N13 N 0.3423(4) 0.44383(14) 1.0038(6) 0.0238(18) Uani 1 1 d . . .
N14 N 0.3737(4) 0.45698(15) 0.9535(6) 0.0246(19) Uani 1 1 d . . .
C22 C 0.8310(5) 0.42115(19) 0.4802(7) 0.030(2) Uani 1 1 d . . .
C17 C -0.0116(6) 0.3791(2) 0.6395(8) 0.035(3) Uani 1 1 d . . .
H17 H -0.0519 0.3779 0.6658 0.042 Uiso 1 1 calc R . .
C31 C 0.4095(5) 0.32464(19) 0.2002(7) 0.028(2) Uani 1 1 d . . .
H31 H 0.4012 0.3377 0.1525 0.033 Uiso 1 1 calc R . .
C20 C 0.1074(5) 0.38357(19) 0.5604(7) 0.030(2) Uani 1 1 d . . .
H20 H 0.1468 0.3847 0.5321 0.036 Uiso 1 1 calc R . .
N31 N 0.7822(4) 0.36192(15) 0.3305(6) 0.030(2) Uani 1 1 d . . .
C1 C 0.2873(5) 0.37212(17) 1.2331(7) 0.023(2) Uani 1 1 d . . .
C28 C 0.7624(5) 0.43654(18) 0.3220(7) 0.030(2) Uani 1 1 d . . .
N29 N 0.6785(6) 0.3692(2) 0.7411(9) 0.061(3) Uani 1 1 d . . .
N38 N 0.8838(6) 0.3170(2) 0.5662(8) 0.064(3) Uani 1 1 d . . .
N11 N 0.2184(5) 0.43511(16) 1.1681(7) 0.034(2) Uani 1 1 d . . .
C13 C 0.5841(4) 0.40396(17) 1.0754(7) 0.022(2) Uani 1 1 d . . .
H13 H 0.5903 0.4018 1.1395 0.027 Uiso 1 1 calc R . .
C36 C 0.7361(5) 0.30029(18) 0.6772(7) 0.026(2) Uani 1 1 d . . .
C21 C 0.1163(5) 0.38877(16) 0.6563(7) 0.023(2) Uani 1 1 d . . .
C12 C 0.6426(5) 0.40823(18) 1.0381(7) 0.026(2) Uani 1 1 d . . .
H12 H 0.6884 0.4090 1.0772 0.032 Uiso 1 1 calc R . .
N15 N 0.4061(5) 0.46881(17) 0.9064(7) 0.042(2) Uani 1 1 d . . .
C2 C 0.2222(6) 0.36151(19) 1.2629(7) 0.029(2) Uani 1 1 d . . .
N27 N 0.4195(5) 0.36707(17) 0.4261(6) 0.032(2) Uani 1 1 d . . .
N33 N 0.8239(6) 0.3802(2) 0.2049(9) 0.062(3) Uani 1 1 d . . .
C24 C 0.8747(5) 0.45899(19) 0.3971(9) 0.036(3) Uani 1 1 d . . .
H24 H 0.9140 0.4603 0.4473 0.043 Uiso 1 1 calc R . .
C9 C 0.5056(5) 0.40552(16) 0.9222(7) 0.021(2) Uani 1 1 d . . .
C11 C 0.6359(5) 0.4115(2) 0.9429(9) 0.038(3) Uani 1 1 d . . .
H11 H 0.6765 0.4149 0.9184 0.045 Uiso 1 1 calc R . .
N36 N 0.6670(5) 0.26356(17) 0.2942(6) 0.038(2) Uani 1 1 d . . .
N6 N 0.4858(5) 0.3290(2) 0.9666(8) 0.054(3) Uani 1 1 d . . .
N8 N 0.2300(5) 0.33906(18) 0.7336(7) 0.038(2) Uani 1 1 d . . .
C32 C 0.3574(5) 0.30492(19) 0.2033(7) 0.032(2) Uani 1 1 d . . .
H32 H 0.3132 0.3054 0.1607 0.038 Uiso 1 1 calc R . .
C16 C 0.0556(5) 0.38533(18) 0.6970(7) 0.026(2) Uani 1 1 d . . .
C41 C 0.9073(6) 0.3297(2) 0.8259(8) 0.040(3) Uani 1 1 d . . .
H41 H 0.9334 0.3462 0.8367 0.048 Uiso 1 1 calc R . .
C42 C 0.8431(6) 0.3294(2) 0.7587(7) 0.034(2) Uani 1 1 d . . .
C23 C 0.8218(5) 0.43825(17) 0.3970(7) 0.026(2) Uani 1 1 d . . .
C26 C 0.8110(6) 0.47474(18) 0.2510(8) 0.035(3) Uani 1 1 d . . .
H26 H 0.8078 0.4868 0.2009 0.042 Uiso 1 1 calc R . .
N37 N 0.8323(5) 0.32951(17) 0.5231(6) 0.036(2) Uani 1 1 d . . .
C8 C 0.4353(5) 0.40571(18) 0.8557(7) 0.023(2) Uani 1 1 d . . .
C14 C 0.5148(5) 0.40268(16) 1.0189(6) 0.022(2) Uani 1 1 d . . .
N30 N 0.6887(9) 0.3622(3) 0.8188(10) 0.119(7) Uani 1 1 d . . .
C7 C 0.1522(5) 0.36127(19) 1.2059(8) 0.031(2) Uani 1 1 d . . .
N24 N 0.6401(5) 0.46178(16) 0.4603(7) 0.043(2) Uani 1 1 d . . .
C25 C 0.8686(6) 0.4770(2) 0.3244(8) 0.037(3) Uani 1 1 d . . .
H25 H 0.9033 0.4907 0.3250 0.044 Uiso 1 1 calc R . .
C18 C -0.0197(6) 0.3749(2) 0.5471(8) 0.038(3) Uani 1 1 d . . .
H18 H -0.0650 0.3708 0.5103 0.046 Uiso 1 1 calc R . .
C19 C 0.0394(6) 0.3768(2) 0.5081(8) 0.038(3) Uani 1 1 d . . .
H19 H 0.0339 0.3734 0.4446 0.046 Uiso 1 1 calc R . .
N9 N 0.2245(6) 0.3317(2) 0.6592(8) 0.071(4) Uani 1 1 d . . .
C4 C 0.1760(6) 0.3412(2) 1.3884(8) 0.041(3) Uani 1 1 d . . .
H4 H 0.1837 0.3354 1.4501 0.049 Uiso 1 1 calc R . .
N12 N 0.2300(6) 0.4398(2) 1.2459(7) 0.052(3) Uani 1 1 d . . .
C5 C 0.1074(6) 0.3400(2) 1.3321(8) 0.040(3) Uani 1 1 d . . .
H5 H 0.0691 0.3328 1.3550 0.048 Uiso 1 1 calc R . .
C6 C 0.0963(6) 0.3495(2) 1.2406(8) 0.035(3) Uani 1 1 d . . .
H6 H 0.0505 0.3480 1.2020 0.042 Uiso 1 1 calc R . .
C33 C 0.3714(5) 0.28430(18) 0.2704(8) 0.031(2) Uani 1 1 d . . .
H33 H 0.3375 0.2704 0.2711 0.038 Uiso 1 1 calc R . .
C10 C 0.5677(5) 0.40942(18) 0.8845(7) 0.028(2) Uani 1 1 d . . .
H10 H 0.5627 0.4106 0.8203 0.034 Uiso 1 1 calc R . .
N3 N 0.1145(6) 0.3071(2) 1.0125(9) 0.075(4) Uani 1 1 d . . .
C3 C 0.2325(6) 0.3509(2) 1.3539(8) 0.038(3) Uani 1 1 d . . .
H3 H 0.2789 0.3504 1.3913 0.045 Uiso 1 1 calc R . .
N39 N 0.9300(8) 0.3054(4) 0.6065(11) 0.148(9) Uani 1 1 d . . .
C70 C 0.4863(6) 0.42637(19) 0.3050(7) 0.034(3) Uani 1 1 d . . .
H70A H 0.5333 0.4265 0.2903 0.052 Uiso 1 1 calc R . .
H70B H 0.4665 0.4080 0.2968 0.052 Uiso 1 1 calc R . .
H70C H 0.4904 0.4320 0.3686 0.052 Uiso 1 1 calc R . .
N46 N 0.4620(4) 0.47621(14) 0.2454(5) 0.0229(17) Uani 1 1 d . . .
C74 C 0.4170(7) 0.5221(2) 0.1687(9) 0.048(3) Uani 1 1 d . . .
H74A H 0.4198 0.5314 0.2272 0.072 Uiso 1 1 calc R . .
H74B H 0.3778 0.5297 0.1229 0.072 Uiso 1 1 calc R . .
H74C H 0.4616 0.5247 0.1486 0.072 Uiso 1 1 calc R . .
C69 C 0.4370(6) 0.44610(18) 0.2414(7) 0.029(2) Uani 1 1 d . . .
H69A H 0.3897 0.4455 0.2567 0.035 Uiso 1 1 calc R . .
H69B H 0.4315 0.4395 0.1778 0.035 Uiso 1 1 calc R . .
C67 C 0.4748(6) 0.4881(2) 0.3428(7) 0.034(3) Uani 1 1 d . . .
H67A H 0.5137 0.4777 0.3823 0.040 Uiso 1 1 calc R . .
H67B H 0.4909 0.5071 0.3409 0.040 Uiso 1 1 calc R . .
C73 C 0.4042(5) 0.49186(18) 0.1800(7) 0.030(2) Uani 1 1 d . . .
H73A H 0.3594 0.4898 0.2012 0.036 Uiso 1 1 calc R . .
H73B H 0.3972 0.4832 0.1191 0.036 Uiso 1 1 calc R . .
C71 C 0.5352(5) 0.47878(19) 0.2145(7) 0.031(2) Uani 1 1 d . . .
H71A H 0.5512 0.4979 0.2216 0.038 Uiso 1 1 calc R . .
H71B H 0.5711 0.4676 0.2558 0.038 Uiso 1 1 calc R . .
C68 C 0.4103(7) 0.4875(3) 0.3863(9) 0.058(4) Uani 1 1 d . . .
H68A H 0.3694 0.4953 0.3439 0.087 Uiso 1 1 calc R . .
H68B H 0.4204 0.4982 0.4429 0.087 Uiso 1 1 calc R . .
H68C H 0.3998 0.4687 0.4002 0.087 Uiso 1 1 calc R . .
N45 N 0.2261(4) 0.46015(16) 0.5204(6) 0.031(2) Uani 1 1 d . . .
C66 C 0.2158(7) 0.4995(3) 0.3974(9) 0.056(4) Uani 1 1 d . . .
H66A H 0.2410 0.4880 0.3617 0.084 Uiso 1 1 calc R . .
H66B H 0.2297 0.5185 0.3923 0.084 Uiso 1 1 calc R . .
H66C H 0.1646 0.4976 0.3741 0.084 Uiso 1 1 calc R . .
C61 C 0.2853(6) 0.4431(2) 0.4906(8) 0.041(3) Uani 1 1 d . . .
H61A H 0.2813 0.4461 0.4243 0.049 Uiso 1 1 calc R . .
H61B H 0.3318 0.4505 0.5225 0.049 Uiso 1 1 calc R . .
C59 C 0.2332(7) 0.4574(2) 0.6246(8) 0.044(3) Uani 1 1 d . . .
H59A H 0.1959 0.4687 0.6426 0.053 Uiso 1 1 calc R . .
H59B H 0.2239 0.4383 0.6387 0.053 Uiso 1 1 calc R . .
C63 C 0.1529(6) 0.4495(2) 0.4700(10) 0.050(3) Uani 1 1 d . . .
H63A H 0.1489 0.4302 0.4868 0.060 Uiso 1 1 calc R . .
H63B H 0.1508 0.4502 0.4035 0.060 Uiso 1 1 calc R . .
C64 C 0.0866(6) 0.4653(3) 0.4896(11) 0.067(4) Uani 1 1 d . . .
H64A H 0.0905 0.4667 0.5557 0.100 Uiso 1 1 calc R . .
H64B H 0.0431 0.4555 0.4620 0.100 Uiso 1 1 calc R . .
H64C H 0.0850 0.4836 0.4632 0.100 Uiso 1 1 calc R . .
C65 C 0.2350(6) 0.4907(2) 0.4983(8) 0.037(3) Uani 1 1 d . . .
H65A H 0.2055 0.5015 0.5318 0.044 Uiso 1 1 calc R . .
H65B H 0.2850 0.4958 0.5232 0.044 Uiso 1 1 calc R . .
C60 C 0.3047(7) 0.4658(3) 0.6828(8) 0.054(3) Uani 1 1 d . . .
H60A H 0.3416 0.4535 0.6704 0.082 Uiso 1 1 calc R . .
H60B H 0.3031 0.4646 0.7476 0.082 Uiso 1 1 calc R . .
H60C H 0.3155 0.4845 0.6680 0.082 Uiso 1 1 calc R . .
C62 C 0.2857(7) 0.4134(2) 0.5074(11) 0.068(4) Uani 1 1 d . . .
H62A H 0.2856 0.4100 0.5717 0.101 Uiso 1 1 calc R . .
H62B H 0.3283 0.4054 0.4927 0.101 Uiso 1 1 calc R . .
H62C H 0.2434 0.4052 0.4688 0.101 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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C85 N48 C87 110.7(8) . . ?
C85 N48 C83 111.7(9) . . ?
C87 N48 C83 104.8(7) . . ?
C85 N48 C89 106.1(10) . . ?
C87 N48 C89 111.8(8) . . ?
C83 N48 C89 111.9(8) . . ?
C57 N44 C55 111.1(11) . . ?
C57 N44 C51 111.8(10) . . ?
C55 N44 C51 108.0(9) . . ?
C57 N44 C53 104.0(10) . . ?
C55 N44 C53 110.1(10) . . ?
C51 N44 C53 111.8(10) . . ?
C77 N47 C75 113.8(12) . . ?
C77 N47 C81 106.0(10) . . ?
C75 N47 C81 107.8(12) . . ?
C77 N47 C79 112.9(12) . . ?
C75 N47 C79 106.5(10) . . ?
C81 N47 C79 109.7(10) . . ?
C47 N43 C45 111(2) . . ?
C47 N43 C49 112.7(14) . . ?
C45 N43 C49 107.0(16) . . ?
C47 N43 C43 108.1(14) . . ?
C45 N43 C43 106.9(14) . . ?
C49 N43 C43 111.2(10) . . ?
C38 C37 C42 119.6(9) . . ?
C38 C37 C36 117.0(9) . . ?
C42 C37 C36 123.4(8) . . ?
C84 C83 N48 114.0(8) . . ?
C39 C38 C37 121.0(10) . . ?
C88 C87 N48 115.0(9) . . ?
C41 C40 C39 122.0(11) . . ?
C38 C39 C40 117.7(10) . . ?
C86 C85 N48 114.6(11) . . ?
N43 C49 C50 112.2(11) . . ?
N44 C57 C58 114.0(11) . . ?
C44 C43 N43 132.9(15) . . ?
N44 C55 C56 115.6(10) . . ?
C52 C51 N44 115.7(10) . . ?
C90 C89 N48 113.9(11) . . ?
C82 C81 N47 117.5(11) . . ?
C80 C79 N47 116.0(12) . . ?
N47 C77 C78 112.5(12) . . ?
C54 C53 N44 112.8(12) . . ?
N47 C75 C76 115.4(18) . . ?
C46 C45 N43 140(2) . . ?
C48 C47 N43 140(3) . . ?
N16 Zn2 N10 111.8(3) . . ?
N16 Zn2 N13 101.6(3) . . ?
N10 Zn2 N13 105.5(3) . . ?
N16 Zn2 I2 114.4(2) . . ?
N10 Zn2 I2 106.8(2) . . ?
N13 Zn2 I2 116.4(2) . . ?
N4 Zn1 N1 109.1(3) . . ?
N4 Zn1 N7 106.2(3) . . ?
N1 Zn1 N7 102.6(3) . . ?
N4 Zn1 I1 108.4(2) . . ?
N1 Zn1 I1 115.7(2) . . ?
N7 Zn1 I1 114.3(2) . . ?
N31 Zn4 N37 106.9(4) . . ?
N31 Zn4 N34 106.1(3) . . ?
N37 Zn4 N34 105.7(3) . . ?
N31 Zn4 I4 112.1(2) . . ?
N37 Zn4 I4 106.7(3) . . ?
N34 Zn4 I4 118.6(2) . . ?
N28 Zn3 N22 105.9(4) . . ?
N28 Zn3 N25 103.9(3) . . ?
N22 Zn3 N25 104.6(3) . . ?
N28 Zn3 I3 126.6(3) . . ?
N22 Zn3 I3 105.2(2) . . ?
N25 Zn3 I3 108.7(2) . . ?
O4 Mn2 O1 179.1(3) . . ?
O4 Mn2 O3 86.3(3) . . ?
O1 Mn2 O3 92.8(3) . . ?
O4 Mn2 N20 91.5(3) . . ?
O1 Mn2 N20 89.4(3) . . ?
O3 Mn2 N20 177.0(3) . . ?
O4 Mn2 N4 92.0(3) . . ?
O1 Mn2 N4 88.0(2) . . ?
O3 Mn2 N4 96.1(3) . . ?
N20 Mn2 N4 86.0(3) . . ?
O4 Mn2 N13 91.8(3) . . ?
O1 Mn2 N13 88.3(2) . . ?
O3 Mn2 N13 96.1(3) . . ?
N20 Mn2 N13 81.9(3) . . ?
N4 Mn2 N13 167.4(3) . . ?
O1 Mn3 O6 177.8(3) . . ?
O1 Mn3 O5 92.1(3) . . ?
O6 Mn3 O5 89.8(3) . . ?
O1 Mn3 N21 88.5(3) . . ?
O6 Mn3 N21 89.7(3) . . ?
O5 Mn3 N21 175.7(3) . . ?
O1 Mn3 N7 90.4(3) . . ?
O6 Mn3 N7 88.5(3) . . ?
O5 Mn3 N7 92.9(3) . . ?
N21 Mn3 N7 91.4(3) . . ?
O1 Mn3 N16 88.0(3) . . ?
O6 Mn3 N16 93.0(3) . . ?
O5 Mn3 N16 93.6(3) . . ?
N21 Mn3 N16 82.2(3) . . ?
N7 Mn3 N16 173.4(3) . . ?
O2 Mn1 O1 177.8(3) . . ?
O2 Mn1 O7 87.2(3) . . ?
O1 Mn1 O7 92.1(3) . . ?
O2 Mn1 N19 90.6(3) . . ?
O1 Mn1 N19 90.4(3) . . ?
O7 Mn1 N19 173.5(3) . . ?
O2 Mn1 N1 90.4(3) . . ?
O1 Mn1 N1 87.6(3) . . ?
O7 Mn1 N1 96.1(3) . . ?
N19 Mn1 N1 90.0(3) . . ?
O2 Mn1 N10 93.5(3) . . ?
O1 Mn1 N10 88.6(3) . . ?
O7 Mn1 N10 91.9(3) . . ?
N19 Mn1 N10 82.1(3) . . ?
N1 Mn1 N10 171.2(3) . . ?
O12 Mn5 O8 177.3(3) . . ?
O12 Mn5 O13 86.5(3) . . ?
O8 Mn5 O13 92.6(3) . . ?
O12 Mn5 N41 91.1(3) . . ?
O8 Mn5 N41 89.9(3) . . ?
O13 Mn5 N41 175.5(3) . . ?
O12 Mn5 N25 93.7(3) . . ?
O8 Mn5 N25 89.0(3) . . ?
O13 Mn5 N25 93.4(3) . . ?
N41 Mn5 N25 82.9(3) . . ?
O12 Mn5 N34 90.9(3) . . ?
O8 Mn5 N34 86.5(3) . . ?
O13 Mn5 N34 93.5(3) . . ?
N41 Mn5 N34 90.3(3) . . ?
N25 Mn5 N34 171.9(3) . . ?
O10 Mn4 O8 179.3(3) . . ?
O10 Mn4 O11 87.8(3) . . ?
O8 Mn4 O11 92.6(3) . . ?
O10 Mn4 N40 90.8(3) . . ?
O8 Mn4 N40 88.8(3) . . ?
O11 Mn4 N40 178.3(3) . . ?
O10 Mn4 N22 91.1(3) . . ?
O8 Mn4 N22 88.3(3) . . ?
O11 Mn4 N22 96.9(3) . . ?
N40 Mn4 N22 84.1(3) . . ?
O10 Mn4 N31 91.3(3) . . ?
O8 Mn4 N31 89.3(3) . . ?
O11 Mn4 N31 92.2(3) . . ?
N40 Mn4 N31 86.9(3) . . ?
N22 Mn4 N31 170.7(3) . . ?
O14 Mn6 O8 178.7(3) . . ?
O14 Mn6 O9 87.6(3) . . ?
O8 Mn6 O9 92.5(3) . . ?
O14 Mn6 N42 90.4(3) . . ?
O8 Mn6 N42 89.5(3) . . ?
O9 Mn6 N42 177.9(3) . . ?
O14 Mn6 N37 93.2(3) . . ?
O8 Mn6 N37 88.1(3) . . ?
O9 Mn6 N37 93.0(3) . . ?
N42 Mn6 N37 86.3(3) . . ?
O14 Mn6 N28 88.4(3) . . ?
O8 Mn6 N28 90.4(3) . . ?
O9 Mn6 N28 92.6(3) . . ?
N42 Mn6 N28 88.1(3) . . ?
N37 Mn6 N28 174.2(3) . . ?
Mn3 O1 Mn1 120.8(3) . . ?
Mn3 O1 Mn2 120.7(3) . . ?
Mn1 O1 Mn2 118.6(3) . . ?
N42 O13 Mn5 118.4(5) . . ?
N41 O11 Mn4 118.9(5) . . ?
N21 O7 Mn1 117.3(5) . . ?
C21 O6 Mn3 129.2(6) . . ?
N17 N16 Zn2 125.7(6) . . ?
N17 N16 Mn3 116.4(6) . . ?
Zn2 N16 Mn3 113.2(3) . . ?
N19 O3 Mn2 118.1(5) . . ?
N5 N4 Zn1 119.1(6) . . ?
N5 N4 Mn2 124.1(6) . . ?
Zn1 N4 Mn2 114.4(3) . . ?
C35 O12 Mn5 128.3(5) . . ?
C8 N20 O5 115.4(8) . . ?
C8 N20 Mn2 127.0(7) . . ?
O5 N20 Mn2 117.5(5) . . ?
C36 N42 O13 115.7(7) . . ?
C36 N42 Mn6 126.4(7) . . ?
O13 N42 Mn6 117.9(5) . . ?
N23 N22 Zn3 124.9(7) . . ?
N23 N22 Mn4 118.2(7) . . ?
Zn3 N22 Mn4 116.5(3) . . ?
N8 N7 Zn1 126.6(6) . . ?
N8 N7 Mn3 119.4(6) . . ?
Zn1 N7 Mn3 112.3(3) . . ?
C15 N21 O7 113.3(7) . . ?
C15 N21 Mn3 127.7(7) . . ?
O7 N21 Mn3 118.6(5) . . ?
Mn6 O8 Mn4 120.4(3) . . ?
Mn6 O8 Mn5 119.6(3) . . ?
Mn4 O8 Mn5 119.9(3) . . ?
N40 O9 Mn6 118.0(5) . . ?
C28 O10 Mn4 130.2(6) . . ?
N26 N25 Zn3 116.6(6) . . ?
N26 N25 Mn5 123.1(6) . . ?
Zn3 N25 Mn5 113.6(3) . . ?
N11 N10 Zn2 120.6(7) . . ?
N11 N10 Mn1 118.9(6) . . ?
Zn2 N10 Mn1 112.2(4) . . ?
C22 N40 O9 113.7(8) . . ?
C22 N40 Mn4 127.2(7) . . ?
O9 N40 Mn4 119.0(5) . . ?
N18 N17 N16 178.7(11) . . ?
N20 O5 Mn3 119.9(5) . . ?
C7 O2 Mn1 130.7(6) . . ?
N6 N5 N4 177.5(10) . . ?
N24 N23 N22 176.5(11) . . ?
N27 N26 N25 178.1(9) . . ?
C29 N41 O11 113.6(7) . . ?
C29 N41 Mn5 127.9(6) . . ?
O11 N41 Mn5 118.4(6) . . ?
N2 N1 Zn1 120.4(6) . . ?
N2 N1 Mn1 117.6(6) . . ?
Zn1 N1 Mn1 114.7(3) . . ?
N33 N32 N31 178.7(13) . . ?
C33 C34 C35 121.1(8) . . ?
N21 C15 C16 123.4(9) . . ?
N36 N35 N34 177.5(10) . . ?
N35 N34 Zn4 124.1(6) . . ?
N35 N34 Mn5 122.5(6) . . ?
Zn4 N34 Mn5 113.1(3) . . ?
C42 O14 Mn6 128.5(6) . . ?
C1 N19 O3 113.3(8) . . ?
C1 N19 Mn1 128.6(6) . . ?
O3 N19 Mn1 117.9(5) . . ?
N29 N28 Zn3 130.4(8) . . ?
N29 N28 Mn6 112.7(7) . . ?
Zn3 N28 Mn6 113.8(4) . . ?
N3 N2 N1 175.5(12) . . ?
C14 O4 Mn2 130.7(6) . . ?
O12 C35 C30 124.8(8) . . ?
O12 C35 C34 117.1(8) . . ?
C30 C35 C34 118.1(9) . . ?
C28 C27 C26 118.8(11) . . ?
N41 C29 C30 122.7(8) . . ?
C31 C30 C35 119.5(8) . . ?
C31 C30 C29 117.0(8) . . ?
C35 C30 C29 123.5(9) . . ?
N14 N13 Zn2 115.8(6) . . ?
N14 N13 Mn2 116.6(6) . . ?
Zn2 N13 Mn2 110.9(3) . . ?
N15 N14 N13 177.3(9) . . ?
N40 C22 C23 123.6(9) . . ?
C18 C17 C16 122.1(11) . . ?
C32 C31 C30 121.7(9) . . ?
C19 C20 C21 119.5(10) . . ?
N32 N31 Zn4 127.8(7) . . ?
N32 N31 Mn4 119.6(6) . . ?
Zn4 N31 Mn4 112.3(4) . . ?
N19 C1 C2 121.6(9) . . ?
O10 C28 C27 117.4(9) . . ?
O10 C28 C23 123.0(8) . . ?
C27 C28 C23 119.6(9) . . ?
N30 N29 N28 174.5(15) . . ?
N39 N38 N37 178.9(14) . . ?
N12 N11 N10 177.0(11) . . ?
C12 C13 C14 120.8(9) . . ?
N42 C36 C37 123.3(9) . . ?
O6 C21 C20 118.6(8) . . ?
O6 C21 C16 123.3(9) . . ?
C20 C21 C16 118.1(9) . . ?
C13 C12 C11 121.5(9) . . ?
C7 C2 C3 118.9(9) . . ?
C7 C2 C1 124.1(9) . . ?
C3 C2 C1 117.0(9) . . ?
C25 C24 C23 120.7(11) . . ?
C14 C9 C10 118.6(9) . . ?
C14 C9 C8 124.7(8) . . ?
C10 C9 C8 116.6(9) . . ?
C12 C11 C10 118.9(9) . . ?
N9 N8 N7 177.3(12) . . ?
C31 C32 C33 119.4(9) . . ?
C17 C16 C21 119.0(9) . . ?
C17 C16 C15 118.6(9) . . ?
C21 C16 C15 122.4(9) . . ?
C40 C41 C42 122.5(11) . . ?
O14 C42 C41 121.0(9) . . ?
O14 C42 C37 122.1(9) . . ?
C41 C42 C37 116.9(9) . . ?
C28 C23 C24 119.4(9) . . ?
C28 C23 C22 124.1(8) . . ?
C24 C23 C22 116.4(10) . . ?
C25 C26 C27 122.4(10) . . ?
N38 N37 Zn4 121.2(8) . . ?
N38 N37 Mn6 123.1(8) . . ?
Zn4 N37 Mn6 115.1(4) . . ?
N20 C8 C9 123.2(9) . . ?
O4 C14 C13 117.9(8) . . ?
O4 C14 C9 122.5(9) . . ?
C13 C14 C9 119.6(9) . . ?
O2 C7 C6 119.7(10) . . ?
O2 C7 C2 121.7(9) . . ?
C6 C7 C2 118.5(10) . . ?
C26 C25 C24 119.1(10) . . ?
C17 C18 C19 119.2(11) . . ?
C18 C19 C20 121.9(11) . . ?
C3 C4 C5 120.2(11) . . ?
C4 C5 C6 119.3(10) . . ?
C7 C6 C5 121.4(11) . . ?
C34 C33 C32 120.1(9) . . ?
C11 C10 C9 120.5(10) . . ?
C4 C3 C2 121.5(11) . . ?
C73 N46 C67 111.3(7) . . ?
C73 N46 C69 106.2(7) . . ?
C67 N46 C69 112.4(7) . . ?
C73 N46 C71 110.3(7) . . ?
C67 N46 C71 106.0(7) . . ?
C69 N46 C71 110.7(7) . . ?
C70 C69 N46 115.7(8) . . ?
C68 C67 N46 114.8(9) . . ?
N46 C73 C74 116.9(8) . . ?
C72 C71 N46 114.1(8) . . ?
C63 N45 C59 109.7(9) . . ?
C63 N45 C65 110.7(8) . . ?
C59 N45 C65 108.0(7) . . ?
C63 N45 C61 109.2(8) . . ?
C59 N45 C61 109.6(8) . . ?
C65 N45 C61 109.7(8) . . ?
C62 C61 N45 117.3(9) . . ?
C60 C59 N45 115.3(9) . . ?
N45 C63 C64 115.9(9) . . ?
C66 C65 N45 117.8(9) . . ?
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
N48 C85 1.498(15) . ?
N48 C87 1.515(12) . ?
N48 C83 1.515(12) . ?
N48 C89 1.519(15) . ?
N44 C57 1.459(15) . ?
N44 C55 1.517(14) . ?
N44 C51 1.519(16) . ?
N44 C53 1.531(16) . ?
N47 C77 1.486(16) . ?
N47 C75 1.493(18) . ?
N47 C81 1.515(16) . ?
N47 C79 1.519(16) . ?
N43 C47 1.39(2) . ?
N43 C45 1.41(2) . ?
N43 C49 1.494(14) . ?
N43 C43 1.505(15) . ?
C37 C38 1.395(13) . ?
C37 C42 1.427(14) . ?
C37 C36 1.460(13) . ?
C83 C84 1.506(13) . ?
C38 C39 1.389(14) . ?
C72 C71 1.506(14) . ?
C87 C88 1.513(14) . ?
C40 C41 1.330(15) . ?
C40 C39 1.390(16) . ?
C85 C86 1.463(19) . ?
C49 C50 1.550(19) . ?
C57 C58 1.486(18) . ?
C43 C44 1.28(2) . ?
C55 C56 1.539(18) . ?
C51 C52 1.51(2) . ?
C89 C90 1.47(2) . ?
C81 C82 1.490(19) . ?
C79 C80 1.516(19) . ?
C77 C78 1.55(2) . ?
C53 C54 1.52(2) . ?
C75 C76 1.52(2) . ?
C45 C46 1.28(3) . ?
C48 C47 1.18(4) . ?
I1 Zn1 2.5586(13) . ?
I3 Zn3 2.5815(14) . ?
I2 Zn2 2.5680(13) . ?
I4 Zn4 2.5736(15) . ?
Zn2 N16 1.993(8) . ?
Zn2 N10 1.997(8) . ?
Zn2 N13 2.003(8) . ?
Zn1 N4 1.993(7) . ?
Zn1 N1 1.998(8) . ?
Zn1 N7 2.009(8) . ?
Zn4 N31 1.971(7) . ?
Zn4 N37 2.001(9) . ?
Zn4 N34 2.027(8) . ?
Zn3 N28 1.980(9) . ?
Zn3 N22 1.992(8) . ?
Zn3 N25 2.024(7) . ?
Mn2 O4 1.860(6) . ?
Mn2 O1 1.898(6) . ?
Mn2 O3 1.908(7) . ?
Mn2 N20 2.019(8) . ?
Mn2 N4 2.303(7) . ?
Mn2 N13 2.392(7) . ?
Mn3 O1 1.873(6) . ?
Mn3 O6 1.875(6) . ?
Mn3 O5 1.912(6) . ?
Mn3 N21 2.024(8) . ?
Mn3 N7 2.289(7) . ?
Mn3 N16 2.377(7) . ?
Mn1 O2 1.859(6) . ?
Mn1 O1 1.893(6) . ?
Mn1 O7 1.899(6) . ?
Mn1 N19 1.991(8) . ?
Mn1 N1 2.305(7) . ?
Mn1 N10 2.342(8) . ?
Mn5 O12 1.865(6) . ?
Mn5 O8 1.895(6) . ?
Mn5 O13 1.907(6) . ?
Mn5 N41 2.000(8) . ?
Mn5 N25 2.355(7) . ?
Mn5 N34 2.364(8) . ?
Mn4 O10 1.874(6) . ?
Mn4 O8 1.888(6) . ?
Mn4 O11 1.910(6) . ?
Mn4 N40 2.005(8) . ?
Mn4 N22 2.296(8) . ?
Mn4 N31 2.320(8) . ?
Mn6 O14 1.867(7) . ?
Mn6 O8 1.879(6) . ?
Mn6 O9 1.904(6) . ?
Mn6 N42 2.020(7) . ?
Mn6 N37 2.260(9) . ?
Mn6 N28 2.311(9) . ?
O13 N42 1.370(10) . ?
O11 N41 1.392(9) . ?
O7 N21 1.382(9) . ?
O6 C21 1.340(11) . ?
N16 N17 1.201(11) . ?
O3 N19 1.383(9) . ?
N4 N5 1.204(11) . ?
O12 C35 1.341(11) . ?
N20 C8 1.265(11) . ?
N20 O5 1.380(9) . ?
N42 C36 1.289(11) . ?
N22 N23 1.206(11) . ?
N7 N8 1.183(11) . ?
N21 C15 1.296(12) . ?
O9 N40 1.375(10) . ?
O10 C28 1.343(11) . ?
N25 N26 1.199(11) . ?
N10 N11 1.223(12) . ?
N40 C22 1.290(12) . ?
N17 N18 1.145(11) . ?
O2 C7 1.332(12) . ?
N5 N6 1.143(12) . ?
N23 N24 1.122(11) . ?
N26 N27 1.141(11) . ?
N41 C29 1.300(12) . ?
N1 N2 1.205(11) . ?
N32 N33 1.138(13) . ?
N32 N31 1.195(12) . ?
C34 C33 1.373(13) . ?
C34 C35 1.415(12) . ?
C15 C16 1.448(13) . ?
N35 N36 1.148(11) . ?
N35 N34 1.206(11) . ?
O14 C42 1.334(11) . ?
N19 C1 1.288(11) . ?
N28 N29 1.209(14) . ?
N2 N3 1.122(12) . ?
O4 C14 1.335(11) . ?
C35 C30 1.403(12) . ?
C27 C28 1.385(14) . ?
C27 C26 1.398(14) . ?
C29 C30 1.439(12) . ?
C30 C31 1.384(13) . ?
N13 N14 1.222(11) . ?
N14 N15 1.167(12) . ?
C22 C23 1.453(14) . ?
C17 C18 1.349(15) . ?
C17 C16 1.397(14) . ?
C31 C32 1.378(13) . ?
C20 C19 1.387(14) . ?
C20 C21 1.405(13) . ?
C1 C2 1.484(13) . ?
C28 C23 1.395(14) . ?
N29 N30 1.166(16) . ?
N38 N39 1.096(14) . ?
N38 N37 1.203(13) . ?
N11 N12 1.139(12) . ?
C13 C12 1.353(13) . ?
C13 C14 1.393(13) . ?
C21 C16 1.415(13) . ?
C12 C11 1.386(14) . ?
C2 C7 1.405(14) . ?
C2 C3 1.405(14) . ?
C24 C25 1.362(15) . ?
C24 C23 1.414(12) . ?
C9 C14 1.400(13) . ?
C9 C10 1.414(13) . ?
C9 C8 1.470(13) . ?
C11 C10 1.390(14) . ?
N8 N9 1.133(12) . ?
C32 C33 1.385(13) . ?
C41 C42 1.390(14) . ?
C26 C25 1.360(15) . ?
C7 C6 1.390(14) . ?
C18 C19 1.364(15) . ?
C4 C3 1.359(14) . ?
C4 C5 1.381(16) . ?
C5 C6 1.394(15) . ?
C70 C69 1.507(13) . ?
N46 C73 1.494(12) . ?
N46 C67 1.512(12) . ?
N46 C69 1.524(11) . ?
N46 C71 1.553(12) . ?
C74 C73 1.494(13) . ?
C67 C68 1.496(14) . ?
N45 C63 1.511(13) . ?
N45 C59 1.514(14) . ?
N45 C65 1.527(12) . ?
N45 C61 1.526(13) . ?
C66 C65 1.507(15) . ?
C61 C62 1.455(15) . ?
C59 C60 1.491(17) . ?
C63 C64 1.547(16) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.002 0.338 0.050 16 0
2 0.838 0.057 0.233 155 25
3 0.161 0.557 0.267 155 24
4 0.002 0.838 0.449 16 0
5 -0.002 0.161 0.550 16 0
6 0.838 0.443 0.733 155 25
7 0.161 0.943 0.767 155 25
8 0.002 0.662 0.949 16 -1
