#------------------------------------------------------------------------------
#$Date: 2019-11-23 03:33:02 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232012 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/68/4346844.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_4346844
loop_
_publ_author_name
'Sil, Debangsu'
'Bhowmik, Susovan'
'Khan, Firoz Shah Tuglak'
'Rath, Sankar Prasad'
_publ_section_title
;
 Experimental and Theoretical Investigation of a Series of Novel
 Dimanganese(III) μ-Hydroxo Bisporphyrins: Magneto-Structural Correlation
 and Effect of Metal Spin on Porphyrin Core Deformation.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3239
_journal_page_last               3251
_journal_paper_doi               10.1021/acs.inorgchem.5b02226
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C75 H89 Cl2 F6 Mn2 N8 O Sb'
_chemical_formula_weight         1535.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 116.234(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   17.832(5)
_cell_length_b                   24.159(5)
_cell_length_c                   18.505(5)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.5
_cell_volume                     7151(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0942
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20083
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.085
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         7018
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0728
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0826P)²+18.2957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4377
_reflns_number_total             7018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02226_si_002.cif
_cod_data_source_block           2novcm
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4346844
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.903
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.44280(5) 0.11673(3) 0.63396(5) 0.0308(2) Uani 1 1 d . . . . .
O1 O 0.5000 0.10211(16) 0.7500 0.0134(9) Uani 1 2 d S T P . .
N1 N 0.3797(3) 0.18299(18) 0.6398(3) 0.0294(10) Uani 1 1 d . . . . .
N2 N 0.5299(3) 0.1645(2) 0.6255(3) 0.0351(11) Uani 1 1 d . . . . .
N3 N 0.4953(3) 0.0523(2) 0.6076(3) 0.0348(11) Uani 1 1 d . . . . .
N4 N 0.3410(3) 0.07202(18) 0.6127(3) 0.0288(10) Uani 1 1 d . . . . .
C1 C 0.3137(3) 0.1841(2) 0.6592(4) 0.0351(13) Uani 1 1 d . . . . .
C2 C 0.2914(3) 0.2412(2) 0.6658(3) 0.0336(13) Uani 1 1 d . . . . .
C3 C 0.3461(4) 0.2743(2) 0.6510(3) 0.0364(13) Uani 1 1 d . . . . .
C4 C 0.4020(4) 0.2374(2) 0.6371(3) 0.0362(14) Uani 1 1 d . . . . .
C5 C 0.4689(4) 0.2541(3) 0.6243(4) 0.0482(16) Uani 1 1 d . . . . .
H5A H 0.4746 0.2929 0.6192 0.058 Uiso 1 1 calc R U . . .
C6 C 0.5285(4) 0.2210(3) 0.6180(4) 0.0499(18) Uani 1 1 d . . . . .
C7 C 0.6028(5) 0.2389(3) 0.6140(5) 0.068(2) Uani 1 1 d . . . . .
C8 C 0.6499(4) 0.1955(3) 0.6199(4) 0.056(2) Uani 1 1 d . . . . .
C9 C 0.6061(4) 0.1483(3) 0.6302(3) 0.0438(16) Uani 1 1 d . . . . .
C10 C 0.6320(4) 0.0934(3) 0.6404(5) 0.061(2) Uani 1 1 d . . . . .
C11 C 0.5800(4) 0.0478(3) 0.6265(4) 0.0452(16) Uani 1 1 d . . . . .
C12 C 0.5979(4) -0.0092(3) 0.6177(4) 0.0465(17) Uani 1 1 d . . . . .
C13 C 0.5253(4) -0.0388(3) 0.5934(4) 0.0429(15) Uani 1 1 d . . . . .
C14 C 0.4627(4) 0.0000(2) 0.5885(3) 0.0357(14) Uani 1 1 d . . . . .
C15 C 0.3816(4) -0.0141(2) 0.5721(3) 0.0364(14) Uani 1 1 d . . . . .
H15A H 0.3633 -0.0501 0.5509 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3246(3) 0.0191(2) 0.5835(3) 0.0337(13) Uani 1 1 d . . . . .
C17 C 0.2455(3) 0.0009(2) 0.5785(4) 0.0352(13) Uani 1 1 d . . . . .
C18 C 0.2176(3) 0.0418(2) 0.6108(4) 0.0341(13) Uani 1 1 d . . . . .
C19 C 0.2775(3) 0.0869(2) 0.6324(3) 0.0342(13) Uani 1 1 d . . . . .
C20 C 0.2701(4) 0.1377(3) 0.6635(4) 0.0427(15) Uani 1 1 d . . . . .
C21 C 0.2152(3) 0.2610(2) 0.6730(4) 0.0360(13) Uani 1 1 d . . . . .
H21A H 0.2223 0.3006 0.6880 0.043 Uiso 1 1 calc R U . . .
H21B H 0.2102 0.2403 0.7168 0.043 Uiso 1 1 calc R U . . .
C22 C 0.1355(4) 0.2538(3) 0.5962(4) 0.0530(17) Uani 1 1 d . . . . .
H22A H 0.0880 0.2670 0.6046 0.079 Uiso 1 1 calc R U . . .
H22B H 0.1277 0.2146 0.5812 0.079 Uiso 1 1 calc R U . . .
H22C H 0.1391 0.2753 0.5529 0.079 Uiso 1 1 calc R U . . .
C23 C 0.3468(4) 0.3358(2) 0.6460(4) 0.0459(16) Uani 1 1 d . . . . .
H23A H 0.4054 0.3489 0.6707 0.055 Uiso 1 1 calc R U . . .
H23B H 0.3191 0.3515 0.6775 0.055 Uiso 1 1 calc R U . . .
C24 C 0.3029(5) 0.3572(3) 0.5601(4) 0.0603(19) Uani 1 1 d . . . . .
H24A H 0.3077 0.3976 0.5602 0.090 Uiso 1 1 calc R U . . .
H24B H 0.2437 0.3468 0.5365 0.090 Uiso 1 1 calc R U . . .
H24C H 0.3289 0.3411 0.5281 0.090 Uiso 1 1 calc R U . . .
C25 C 0.6323(7) 0.2925(5) 0.6178(8) 0.050(4) Uani 0.604(16) 1 d . . P A 1
H25A H 0.6927 0.2924 0.6319 0.060 Uiso 0.604(16) 1 calc R U P A 1
H25B H 0.6234 0.3145 0.6585 0.060 Uiso 0.604(16) 1 calc R U P A 1
C26 C 0.5822(7) 0.3158(6) 0.5345(11) 0.064(5) Uani 0.604(16) 1 d . . P A 1
H26A H 0.5869 0.3562 0.5363 0.096 Uiso 0.604(16) 1 calc R U P A 1
H26B H 0.5234 0.3052 0.5150 0.096 Uiso 0.604(16) 1 calc R U P A 1
H26C H 0.6037 0.3010 0.4980 0.096 Uiso 0.604(16) 1 calc R U P A 1
C25A C 0.5989(15) 0.3041(9) 0.5720(13) 0.033(5) Uiso 0.396(16) 1 d . . P A 2
H25C H 0.6317 0.3047 0.5407 0.039 Uiso 0.396(16) 1 calc R U P A 2
H25D H 0.5405 0.3149 0.5363 0.039 Uiso 0.396(16) 1 calc R U P A 2
C26A C 0.6371(11) 0.3424(7) 0.6445(11) 0.053(6) Uiso 0.396(16) 1 d . . P A 2
H26D H 0.6376 0.3804 0.6261 0.079 Uiso 0.396(16) 1 calc R U P A 2
H26E H 0.6944 0.3306 0.6793 0.079 Uiso 0.396(16) 1 calc R U P A 2
H26F H 0.6038 0.3410 0.6747 0.079 Uiso 0.396(16) 1 calc R U P A 2
C27 C 0.7300(5) 0.1939(4) 0.6102(5) 0.081(3) Uani 1 1 d . . . . .
H27A H 0.7578 0.2305 0.6249 0.098 Uiso 1 1 calc R U . . .
H27B H 0.7683 0.1661 0.6477 0.098 Uiso 1 1 calc R U . . .
C28 C 0.7152(4) 0.1800(3) 0.5268(5) 0.058(2) Uani 1 1 d . . . . .
H28A H 0.7687 0.1792 0.5238 0.087 Uiso 1 1 calc R U . . .
H28B H 0.6787 0.2080 0.4895 0.087 Uiso 1 1 calc R U . . .
H28C H 0.6884 0.1436 0.5121 0.087 Uiso 1 1 calc R U . . .
C29 C 0.6819(4) -0.0324(3) 0.6312(4) 0.0508(17) Uani 1 1 d . . . . .
H29A H 0.6732 -0.0624 0.5918 0.061 Uiso 1 1 calc R U . . .
H29B H 0.7150 -0.0029 0.6217 0.061 Uiso 1 1 calc R U . . .
C30 C 0.7303(4) -0.0549(3) 0.7149(4) 0.0542(18) Uani 1 1 d . . . . .
H30A H 0.7851 -0.0679 0.7216 0.081 Uiso 1 1 calc R U . . .
H30B H 0.6996 -0.0858 0.7234 0.081 Uiso 1 1 calc R U . . .
H30C H 0.7379 -0.0257 0.7542 0.081 Uiso 1 1 calc R U . . .
C31 C 0.5124(4) -0.0999(3) 0.5792(4) 0.0507(17) Uani 1 1 d . . . . .
H31A H 0.5582 -0.1153 0.5689 0.061 Uiso 1 1 calc R U . . .
H31B H 0.4592 -0.1064 0.5306 0.061 Uiso 1 1 calc R U . . .
C32 C 0.5099(5) -0.1303(3) 0.6503(4) 0.0566(18) Uani 1 1 d . . . . .
H32A H 0.4999 -0.1698 0.6376 0.085 Uiso 1 1 calc R U . . .
H32B H 0.4647 -0.1152 0.6609 0.085 Uiso 1 1 calc R U . . .
H32C H 0.5633 -0.1254 0.6981 0.085 Uiso 1 1 calc R U . . .
C33 C 0.2038(4) -0.0524(2) 0.5423(4) 0.0442(16) Uani 1 1 d . . . . .
H33A H 0.1606 -0.0607 0.5606 0.053 Uiso 1 1 calc R U . . .
H33B H 0.2457 -0.0826 0.5614 0.053 Uiso 1 1 calc R U . . .
C34 C 0.1639(5) -0.0509(3) 0.4519(5) 0.063(2) Uani 1 1 d . . . . .
H34A H 0.1342 -0.0858 0.4307 0.094 Uiso 1 1 calc R U . . .
H34B H 0.2071 -0.0459 0.4334 0.094 Uiso 1 1 calc R U . . .
H34C H 0.1242 -0.0201 0.4328 0.094 Uiso 1 1 calc R U . . .
C35 C 0.1367(4) 0.0417(3) 0.6177(4) 0.0457(16) Uani 1 1 d . . . . .
H35A H 0.1462 0.0584 0.6698 0.055 Uiso 1 1 calc R U . . .
H35B H 0.1185 0.0029 0.6174 0.055 Uiso 1 1 calc R U . . .
C36 C 0.0672(4) 0.0732(3) 0.5500(5) 0.0575(19) Uani 1 1 d . . . . .
H36A H 0.0159 0.0710 0.5569 0.086 Uiso 1 1 calc R U . . .
H36B H 0.0573 0.0568 0.4981 0.086 Uiso 1 1 calc R U . . .
H36C H 0.0836 0.1120 0.5513 0.086 Uiso 1 1 calc R U . . .
C37 C 0.2320(7) 0.1356(5) 0.7247(7) 0.035(3) Uani 0.5 1 d . . P . .
H37A H 0.1719 0.1264 0.6942 0.042 Uiso 0.5 1 calc R U P . .
H37B H 0.2352 0.1733 0.7466 0.042 Uiso 0.5 1 calc R U P . .
C37A C 0.2709(6) 0.0943(4) 0.7985(6) 0.027(2) Uani 0.5 1 d . . P . .
H37C H 0.2563 0.0565 0.7761 0.032 Uiso 0.5 1 calc R U P . .
H37D H 0.2404 0.1006 0.8314 0.032 Uiso 0.5 1 calc R U P . .
Sb1 Sb 0.5000 0.32551(3) 0.2500 0.0486(2) Uani 1 2 d S T P . .
F1 F 0.4281(3) 0.2733(2) 0.2544(4) 0.118(2) Uani 1 1 d . . . . .
F2 F 0.5598(4) 0.3270(3) 0.3611(3) 0.142(3) Uani 1 1 d . . . . .
F3 F 0.5711(4) 0.3815(2) 0.2498(5) 0.149(3) Uani 1 1 d . . . . .
Cl1 Cl 0.51755(15) 0.44588(13) 0.68109(19) 0.1201(11) Uani 1 1 d . . . . .
C1S C 0.5000 0.4847(5) 0.7500 0.165(10) Uani 1 2 d S T P . .
H1SA H 0.4524 0.5089 0.7216 0.198 Uiso 0.5 1 d . U P . .
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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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
O1 Mn1 N3 93.12(16) . .
O1 Mn1 N1 96.81(16) . .
N3 Mn1 N1 170.06(19) . .
O1 Mn1 N2 98.27(15) . .
N3 Mn1 N2 88.08(19) . .
N1 Mn1 N2 91.01(18) . .
O1 Mn1 N4 96.09(15) . .
N3 Mn1 N4 90.77(18) . .
N1 Mn1 N4 87.66(17) . .
N2 Mn1 N4 165.63(19) . .
Mn1 O1 Mn1 159.2(2) 2_656 .
C1 N1 C4 106.6(4) . .
C1 N1 Mn1 126.9(4) . .
C4 N1 Mn1 125.8(3) . .
C6 N2 C9 105.2(5) . .
C6 N2 Mn1 127.1(4) . .
C9 N2 Mn1 127.6(4) . .
C14 N3 C11 106.4(5) . .
C14 N3 Mn1 126.5(3) . .
C11 N3 Mn1 125.0(4) . .
C16 N4 C19 106.8(4) . .
C16 N4 Mn1 126.9(3) . .
C19 N4 Mn1 126.0(4) . .
N1 C1 C20 124.5(5) . .
N1 C1 C2 109.7(5) . .
C20 C1 C2 125.5(5) . .
C3 C2 C1 106.8(5) . .
C3 C2 C21 125.6(5) . .
C1 C2 C21 126.9(5) . .
C2 C3 C4 106.5(5) . .
C2 C3 C23 128.0(5) . .
C4 C3 C23 125.4(5) . .
C5 C4 N1 124.9(5) . .
C5 C4 C3 124.8(5) . .
N1 C4 C3 110.3(5) . .
C4 C5 C6 127.2(6) . .
C4 C5 H5A 116.4 . .
C6 C5 H5A 116.4 . .
N2 C6 C5 123.5(5) . .
N2 C6 C7 109.4(6) . .
C5 C6 C7 126.6(6) . .
C8 C7 C25 121.6(7) . .
C8 C7 C6 109.1(6) . .
C25 C7 C6 128.4(8) . .
C8 C7 C25A 130.8(9) . .
C6 C7 C25A 116.3(10) . .
C7 C8 C9 106.1(6) . .
C7 C8 C27 127.6(7) . .
C9 C8 C27 126.2(7) . .
N2 C9 C10 122.6(5) . .
N2 C9 C8 110.1(6) . .
C10 C9 C8 127.2(6) . .
C11 C10 C9 125.2(6) . .
C11 C10 C37A 124.8(6) . 2_656
C9 C10 C37A 105.9(7) . 2_656
C10 C11 N3 123.1(6) . .
C10 C11 C12 128.0(6) . .
N3 C11 C12 108.3(6) . .
C13 C12 C11 108.2(5) . .
C13 C12 C29 125.7(6) . .
C11 C12 C29 126.1(6) . .
C12 C13 C14 106.1(6) . .
C12 C13 C31 128.5(6) . .
C14 C13 C31 125.3(6) . .
N3 C14 C15 124.5(5) . .
N3 C14 C13 110.9(5) . .
C15 C14 C13 124.4(6) . .
C16 C15 C14 126.4(6) . .
C16 C15 H15A 116.8 . .
C14 C15 H15A 116.8 . .
N4 C16 C15 123.9(5) . .
N4 C16 C17 110.0(5) . .
C15 C16 C17 125.4(5) . .
C18 C17 C16 106.9(5) . .
C18 C17 C33 128.3(5) . .
C16 C17 C33 124.8(5) . .
C17 C18 C19 107.4(5) . .
C17 C18 C35 126.1(5) . .
C19 C18 C35 126.4(5) . .
N4 C19 C20 125.3(5) . .
N4 C19 C18 108.7(5) . .
C20 C19 C18 125.9(5) . .
C19 C20 C1 122.3(5) . .
C19 C20 C37 115.1(6) . .
C1 C20 C37 120.3(6) . .
C2 C21 C22 113.1(5) . .
C2 C21 H21A 109.0 . .
C22 C21 H21A 109.0 . .
C2 C21 H21B 109.0 . .
C22 C21 H21B 109.0 . .
H21A C21 H21B 107.8 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C3 C23 C24 113.0(5) . .
C3 C23 H23A 109.0 . .
C24 C23 H23A 109.0 . .
C3 C23 H23B 109.0 . .
C24 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C7 C25 C26 104.8(10) . .
C7 C25 H25A 110.8 . .
C26 C25 H25A 110.8 . .
C7 C25 H25B 110.8 . .
C26 C25 H25B 110.8 . .
H25A C25 H25B 108.9 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C26A C25A C7 104.1(15) . .
C26A C25A H25C 110.9 . .
C7 C25A H25C 110.9 . .
C26A C25A H25D 110.9 . .
C7 C25A H25D 110.9 . .
H25C C25A H25D 109.0 . .
C25A C26A H26D 109.5 . .
C25A C26A H26E 109.5 . .
H26D C26A H26E 109.5 . .
C25A C26A H26F 109.5 . .
H26D C26A H26F 109.5 . .
H26E C26A H26F 109.5 . .
C28 C27 C8 112.6(6) . .
C28 C27 H27A 109.1 . .
C8 C27 H27A 109.1 . .
C28 C27 H27B 109.1 . .
C8 C27 H27B 109.1 . .
H27A C27 H27B 107.8 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C30 C29 C12 112.4(5) . .
C30 C29 H29A 109.1 . .
C12 C29 H29A 109.1 . .
C30 C29 H29B 109.1 . .
C12 C29 H29B 109.1 . .
H29A C29 H29B 107.9 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C13 C31 C32 112.7(5) . .
C13 C31 H31A 109.1 . .
C32 C31 H31A 109.1 . .
C13 C31 H31B 109.1 . .
C32 C31 H31B 109.1 . .
H31A C31 H31B 107.8 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C17 C33 C34 112.2(5) . .
C17 C33 H33A 109.2 . .
C34 C33 H33A 109.2 . .
C17 C33 H33B 109.2 . .
C34 C33 H33B 109.2 . .
H33A C33 H33B 107.9 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C18 C35 C36 113.1(5) . .
C18 C35 H35A 109.0 . .
C36 C35 H35A 109.0 . .
C18 C35 H35B 109.0 . .
C36 C35 H35B 109.0 . .
H35A C35 H35B 107.8 . .
C35 C36 H36A 109.5 . .
C35 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C35 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C20 C37 C37A 118.8(8) . .
C20 C37 H37A 107.6 . .
C37A C37 H37A 107.6 . .
C20 C37 H37B 107.6 . .
C37A C37 H37B 107.6 . .
H37A C37 H37B 107.0 . .
C37 C37A C10 123.1(8) . 2_656
C37 C37A H37C 106.6 . .
C10 C37A H37C 106.6 2_656 .
C37 C37A H37D 106.6 . .
C10 C37A H37D 106.6 2_656 .
H37C C37A H37D 106.5 . .
F1 Sb1 F1 92.5(4) 2_655 .
F1 Sb1 F2 89.6(3) 2_655 .
F1 Sb1 F2 92.0(3) . .
F1 Sb1 F2 92.0(3) 2_655 2_655
F1 Sb1 F2 89.6(3) . 2_655
F2 Sb1 F2 177.8(5) . 2_655
F1 Sb1 F3 90.6(3) 2_655 .
F1 Sb1 F3 176.3(3) . .
F2 Sb1 F3 86.0(3) . .
F2 Sb1 F3 92.4(3) 2_655 .
F1 Sb1 F3 176.3(3) 2_655 2_655
F1 Sb1 F3 90.6(3) . 2_655
F2 Sb1 F3 92.4(3) . 2_655
F2 Sb1 F3 86.0(3) 2_655 2_655
F3 Sb1 F3 86.4(4) . 2_655
Cl1 C1S Cl1 113.9(8) . 2_656
Cl1 C1S H1SA 109.1 . .
Cl1 C1S H1SA 109.1 2_656 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 1.9596(12) .
Mn1 N3 1.986(5) .
Mn1 N1 1.987(4) .
Mn1 N2 1.995(4) .
Mn1 N4 1.996(4) .
O1 Mn1 1.9596(12) 2_656
N1 C1 1.374(6) .
N1 C4 1.382(7) .
N2 C6 1.371(8) .
N2 C9 1.380(7) .
N3 C14 1.369(7) .
N3 C11 1.396(7) .
N4 C16 1.369(7) .
N4 C19 1.383(6) .
C1 C20 1.386(8) .
C1 C2 1.458(7) .
C2 C3 1.379(7) .
C2 C21 1.499(7) .
C3 C4 1.443(8) .
C3 C23 1.489(8) .
C4 C5 1.374(8) .
C5 C6 1.376(9) .
C5 H5A 0.9500 .
C6 C7 1.426(8) .
C7 C8 1.319(10) .
C7 C25 1.388(13) .
C7 C25A 1.74(2) .
C8 C9 1.442(9) .
C8 C27 1.517(8) .
C9 C10 1.389(9) .
C10 C11 1.387(9) .
C10 C37A 1.595(12) 2_656
C11 C12 1.439(9) .
C12 C13 1.369(9) .
C12 C29 1.513(8) .
C13 C14 1.429(8) .
C13 C31 1.500(9) .
C14 C15 1.382(8) .
C15 C16 1.382(7) .
C15 H15A 0.9500 .
C16 C17 1.441(7) .
C17 C18 1.356(8) .
C17 C33 1.491(8) .
C18 C19 1.453(8) .
C18 C35 1.504(7) .
C19 C20 1.385(8) .
C20 C37 1.559(12) .
C21 C22 1.511(8) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.519(9) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.51(2) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C25A C26A 1.52(3) .
C25A H25C 0.9900 .
C25A H25D 0.9900 .
C26A H26D 0.9800 .
C26A H26E 0.9800 .
C26A H26F 0.9800 .
C27 C28 1.484(10) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.502(9) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.524(9) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.500(9) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.520(9) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C37A 1.582(15) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C37A C10 1.596(12) 2_656
C37A H37C 0.9900 .
C37A H37D 0.9900 .
Sb1 F1 1.826(4) 2_655
Sb1 F1 1.827(4) .
Sb1 F2 1.851(6) .
Sb1 F2 1.851(6) 2_655
Sb1 F3 1.854(5) .
Sb1 F3 1.854(5) 2_655
Cl1 C1S 1.720(8) .
C1S Cl1 1.720(8) 2_656
C1S H1SA 0.9705 .
