#------------------------------------------------------------------------------
#$Date: 2019-11-23 03:32:10 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232009 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/68/4346841.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_4346841
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            'C199 H231 B2 F8 Mn4 N16 O2'
_chemical_formula_weight         3272.36
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                96.246(5)
_cell_angle_beta                 106.556(5)
_cell_angle_gamma                113.735(5)
_cell_formula_units_Z            1
_cell_length_a                   14.656(5)
_cell_length_b                   15.833(5)
_cell_length_c                   23.555(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                     4638(2)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0481
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24076
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.453
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       block
_exptl_crystal_F_000             1735
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.683
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         16032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1667P)²+2.6277P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2363
_refine_ls_wR_factor_ref         0.2788
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10782
_reflns_number_total             16032
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02226_si_003.cif
_cod_data_source_block           8feba
_cod_database_code               4346841
_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   0.943
_shelx_estimated_absorpt_t_max   0.968
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.15966(5) 0.14416(5) 0.82129(3) 0.0221(2) Uani 1 1 d . . . . .
Mn2 Mn 0.11512(5) 0.03389(4) 0.65458(3) 0.0194(2) Uani 1 1 d . . . . .
O1 O 0.16459(19) 0.07582(18) 0.74607(12) 0.0103(6) Uani 1 1 d . . . . .
N1 N 0.0044(3) 0.1022(3) 0.80201(17) 0.0227(8) Uani 1 1 d . . . . .
N2 N 0.1761(3) 0.2677(3) 0.80192(18) 0.0257(9) Uani 1 1 d . . . . .
N3 N 0.3173(3) 0.2028(3) 0.86337(18) 0.0256(9) Uani 1 1 d . . . . .
N4 N 0.1421(3) 0.0329(3) 0.85717(18) 0.0233(8) Uani 1 1 d . . . . .
N5 N 0.0411(3) -0.1071(2) 0.64514(17) 0.0213(8) Uani 1 1 d . . . . .
N6 N 0.2433(3) 0.0239(3) 0.64661(18) 0.0232(9) Uani 1 1 d . . . . .
N7 N 0.1792(3) 0.1684(3) 0.64590(18) 0.0237(9) Uani 1 1 d . . . . .
N8 N -0.0245(3) 0.0350(2) 0.64385(17) 0.0208(8) Uani 1 1 d . . . . .
C1 C -0.0716(3) 0.0125(3) 0.7974(2) 0.0210(10) Uani 1 1 d . . . . .
C2 C -0.1729(3) 0.0130(3) 0.7903(2) 0.0237(10) Uani 1 1 d . . . . .
C3 C -0.1579(4) 0.1038(3) 0.7881(2) 0.0258(10) Uani 1 1 d . . . . .
C4 C -0.0481(4) 0.1578(3) 0.7927(2) 0.0247(10) Uani 1 1 d . . . . .
C5 C -0.0051(4) 0.2486(3) 0.7845(2) 0.0278(11) Uani 1 1 d . . . . .
H5A H -0.0503 0.2786 0.7763 0.033 Uiso 1 1 calc R U . . .
C6 C 0.0989(4) 0.2996(3) 0.7872(2) 0.0265(11) Uani 1 1 d . . . . .
C7 C 0.1430(4) 0.3924(3) 0.7758(2) 0.0300(11) Uani 1 1 d . . . . .
C8 C 0.2460(4) 0.4156(3) 0.7820(2) 0.0312(12) Uani 1 1 d . . . . .
C9 C 0.2674(4) 0.3392(3) 0.7993(2) 0.0273(11) Uani 1 1 d . . . . .
C10 C 0.3673(4) 0.3409(3) 0.8201(2) 0.0316(12) Uani 1 1 d . . . . .
H10A H 0.4232 0.3879 0.8114 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3919(4) 0.2808(3) 0.8517(2) 0.0298(11) Uani 1 1 d . . . . .
C12 C 0.4979(4) 0.2933(4) 0.8843(3) 0.0362(13) Uani 1 1 d . . . . .
C13 C 0.4889(4) 0.2274(4) 0.9175(2) 0.0331(12) Uani 1 1 d . . . . .
C14 C 0.3754(4) 0.1697(3) 0.9033(2) 0.0281(11) Uani 1 1 d . . . . .
C15 C 0.3307(4) 0.0859(3) 0.9198(2) 0.0292(11) Uani 1 1 d . . . . .
H15A H 0.3774 0.0722 0.9502 0.035 Uiso 1 1 calc R U . . .
C16 C 0.2233(4) 0.0195(3) 0.8956(2) 0.0255(10) Uani 1 1 d . . . . .
C17 C 0.1809(4) -0.0765(3) 0.9013(2) 0.0250(10) Uani 1 1 d . . . . .
C18 C 0.0765(4) -0.1235(3) 0.8639(2) 0.0243(10) Uani 1 1 d . . . . .
C19 C 0.0512(3) -0.0544(3) 0.8361(2) 0.0220(10) Uani 1 1 d . . . . .
C20 C -0.0504(3) -0.0661(3) 0.8012(2) 0.0234(10) Uani 1 1 d . . . . .
C21 C -0.2683(4) -0.0613(4) 0.7987(2) 0.0296(11) Uani 1 1 d . . . . .
H21B H -0.2920 -0.1236 0.7707 0.035 Uiso 1 1 calc R U . . .
H21C H -0.3277 -0.0439 0.7876 0.035 Uiso 1 1 calc R U . . .
C22 C -0.2436(4) -0.0709(4) 0.8644(3) 0.0394(13) Uani 1 1 d . . . . .
H22B H -0.3092 -0.1153 0.8689 0.059 Uiso 1 1 calc R U . . .
H22C H -0.2149 -0.0083 0.8925 0.059 Uiso 1 1 calc R U . . .
H22D H -0.1907 -0.0952 0.8740 0.059 Uiso 1 1 calc R U . . .
C23 C -0.2339(4) 0.1457(3) 0.7846(2) 0.0305(11) Uani 1 1 d . . . . .
H23A H -0.3081 0.0938 0.7675 0.037 Uiso 1 1 calc R U . . .
H23B H -0.2260 0.1881 0.7564 0.037 Uiso 1 1 calc R U . . .
C24 C -0.2143(5) 0.2025(4) 0.8470(3) 0.0430(14) Uani 1 1 d . . . . .
H24A H -0.2630 0.2314 0.8424 0.064 Uiso 1 1 calc R U . . .
H24B H -0.1402 0.2528 0.8647 0.064 Uiso 1 1 calc R U . . .
H24C H -0.2270 0.1598 0.8742 0.064 Uiso 1 1 calc R U . . .
C25 C 0.0849(5) 0.4507(4) 0.7638(3) 0.0413(14) Uani 1 1 d . . . . .
H25A H 0.0119 0.4100 0.7334 0.050 Uiso 1 1 calc R U . . .
H25B H 0.1223 0.5020 0.7460 0.050 Uiso 1 1 calc R U . . .
C26 C 0.0774(5) 0.4956(4) 0.8225(3) 0.0496(16) Uani 1 1 d . . . . .
H26A H 0.0355 0.5306 0.8125 0.074 Uiso 1 1 calc R U . . .
H26B H 0.1495 0.5396 0.8516 0.074 Uiso 1 1 calc R U . . .
H26C H 0.0426 0.4452 0.8410 0.074 Uiso 1 1 calc R U . . .
C27 C 0.3284(4) 0.5081(3) 0.7781(3) 0.0360(12) Uani 1 1 d . . . . .
H27A H 0.2948 0.5286 0.7432 0.043 Uiso 1 1 calc R U . . .
H27B H 0.3864 0.4976 0.7704 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3764(5) 0.5876(4) 0.8371(3) 0.0568(18) Uani 1 1 d . . . . .
H28A H 0.4264 0.6471 0.8319 0.085 Uiso 1 1 calc R U . . .
H28B H 0.4145 0.5697 0.8713 0.085 Uiso 1 1 calc R U . . .
H28C H 0.3190 0.5967 0.8458 0.085 Uiso 1 1 calc R U . . .
C29 C 0.5979(4) 0.3659(4) 0.8788(3) 0.0429(14) Uani 1 1 d . . . . .
H29A H 0.5989 0.4292 0.8845 0.051 Uiso 1 1 calc R U . . .
H29B H 0.6615 0.3709 0.9113 0.051 Uiso 1 1 calc R U . . .
C30 C 0.6022(5) 0.3379(6) 0.8182(4) 0.073(2) Uani 1 1 d . . . . .
H30A H 0.6717 0.3808 0.8172 0.110 Uiso 1 1 calc R U . . .
H30B H 0.5452 0.3422 0.7865 0.110 Uiso 1 1 calc R U . . .
H30C H 0.5925 0.2722 0.8107 0.110 Uiso 1 1 calc R U . . .
C31 C 0.5752(4) 0.2150(4) 0.9615(3) 0.0369(13) Uani 1 1 d . . . . .
H31A H 0.6393 0.2393 0.9501 0.044 Uiso 1 1 calc R U . . .
H31B H 0.5515 0.1462 0.9588 0.044 Uiso 1 1 calc R U . . .
C32 C 0.6049(5) 0.2674(5) 1.0275(3) 0.0570(18) Uani 1 1 d . . . . .
H32A H 0.6650 0.2607 1.0544 0.086 Uiso 1 1 calc R U . . .
H32B H 0.5434 0.2398 1.0402 0.086 Uiso 1 1 calc R U . . .
H32C H 0.6254 0.3351 1.0301 0.086 Uiso 1 1 calc R U . . .
C33 C 0.2441(4) -0.1155(4) 0.9432(2) 0.0311(11) Uani 1 1 d . . . . .
H33A H 0.3165 -0.0913 0.9412 0.037 Uiso 1 1 calc R U . . .
H33B H 0.2087 -0.1859 0.9288 0.037 Uiso 1 1 calc R U . . .
C34 C 0.2537(5) -0.0865(5) 1.0101(3) 0.0450(14) Uani 1 1 d . . . . .
H34A H 0.2957 -0.1126 1.0359 0.068 Uiso 1 1 calc R U . . .
H34B H 0.1822 -0.1119 1.0124 0.068 Uiso 1 1 calc R U . . .
H34C H 0.2894 -0.0168 1.0247 0.068 Uiso 1 1 calc R U . . .
C35 C 0.0032(4) -0.2262(3) 0.8581(2) 0.0315(12) Uani 1 1 d . . . . .
H35A H -0.0711 -0.2350 0.8468 0.038 Uiso 1 1 calc R U . . .
H35B H 0.0232 -0.2408 0.8983 0.038 Uiso 1 1 calc R U . . .
C36 C 0.0075(4) -0.2967(4) 0.8099(3) 0.0402(14) Uani 1 1 d . . . . .
H36A H -0.0451 -0.3617 0.8058 0.060 Uiso 1 1 calc R U . . .
H36B H 0.0792 -0.2926 0.8227 0.060 Uiso 1 1 calc R U . . .
H36C H -0.0089 -0.2806 0.7704 0.060 Uiso 1 1 calc R U . . .
C37 C -0.1373(3) -0.1652(3) 0.7632(2) 0.0255(10) Uani 1 1 d . . . . .
H37A H -0.1897 -0.1895 0.7835 0.031 Uiso 1 1 calc R U . . .
H37B H -0.1047 -0.2089 0.7614 0.031 Uiso 1 1 calc R U . . .
C101 C -0.0529(3) -0.1577(3) 0.6549(2) 0.0214(10) Uani 1 1 d . . . . .
C102 C -0.0766(3) -0.2580(3) 0.6448(2) 0.0228(10) Uani 1 1 d . . . . .
C103 C 0.0021(3) -0.2659(3) 0.6283(2) 0.0243(10) Uani 1 1 d . . . . .
C104 C 0.0764(3) -0.1716(3) 0.6307(2) 0.0205(10) Uani 1 1 d . . . . .
C105 C 0.1733(3) -0.1489(3) 0.6233(2) 0.0229(10) Uani 1 1 d . . . . .
H10C H 0.1862 -0.2007 0.6106 0.027 Uiso 1 1 calc R U . . .
C106 C 0.2528(3) -0.0585(3) 0.6327(2) 0.0248(10) Uani 1 1 d . . . . .
C107 C 0.3580(3) -0.0354(3) 0.6318(2) 0.0259(11) Uani 1 1 d . . . . .
C108 C 0.4129(4) 0.0613(3) 0.6467(2) 0.0274(11) Uani 1 1 d . . . . .
C109 C 0.3415(3) 0.0989(3) 0.6542(2) 0.0235(10) Uani 1 1 d . . . . .
C110 C 0.3613(3) 0.1927(3) 0.6610(2) 0.0259(11) Uani 1 1 d . . . . .
H11B H 0.4333 0.2394 0.6718 0.031 Uiso 1 1 calc R U . . .
C111 C 0.2843(3) 0.2243(3) 0.6533(2) 0.0249(10) Uani 1 1 d . . . . .
C112 C 0.2989(4) 0.3176(3) 0.6460(2) 0.0286(11) Uani 1 1 d . . . . .
C113 C 0.2021(4) 0.3178(3) 0.6336(2) 0.0256(11) Uani 1 1 d . . . . .
C114 C 0.1291(3) 0.2249(3) 0.6355(2) 0.0223(10) Uani 1 1 d . . . . .
C115 C 0.0238(3) 0.1968(3) 0.6293(2) 0.0211(10) Uani 1 1 d . . . . .
H11C H -0.0024 0.2421 0.6219 0.025 Uiso 1 1 calc R U . . .
C116 C -0.0475(3) 0.1097(3) 0.6327(2) 0.0216(10) Uani 1 1 d . . . . .
C117 C -0.1541(3) 0.0862(3) 0.6280(2) 0.0220(10) Uani 1 1 d . . . . .
C118 C -0.1963(3) -0.0023(3) 0.6393(2) 0.0218(10) Uani 1 1 d . . . . .
C119 C -0.1137(3) -0.0332(3) 0.6510(2) 0.0208(10) Uani 1 1 d . . . . .
C120 C -0.1199(3) -0.1187(3) 0.6650(2) 0.0209(10) Uani 1 1 d . . . . .
C121 C -0.1749(4) -0.3430(3) 0.6436(2) 0.0288(11) Uani 1 1 d . . . . .
H12B H -0.1933 -0.3273 0.6793 0.035 Uiso 1 1 calc R U . . .
H12C H -0.1588 -0.3977 0.6470 0.035 Uiso 1 1 calc R U . . .
C122 C -0.2706(4) -0.3715(3) 0.5847(2) 0.0357(13) Uani 1 1 d . . . . .
H12D H -0.3344 -0.4220 0.5874 0.054 Uiso 1 1 calc R U . . .
H12E H -0.2561 -0.3950 0.5497 0.054 Uiso 1 1 calc R U . . .
H12F H -0.2827 -0.3159 0.5792 0.054 Uiso 1 1 calc R U . . .
C123 C 0.0110(4) -0.3553(3) 0.6096(2) 0.0288(11) Uani 1 1 d . . . . .
H12G H 0.0475 -0.3471 0.5796 0.035 Uiso 1 1 calc R U . . .
H12H H -0.0617 -0.4090 0.5891 0.035 Uiso 1 1 calc R U . . .
C124 C 0.0727(5) -0.3805(4) 0.6639(3) 0.0423(14) Uani 1 1 d . . . . .
H12I H 0.0759 -0.4392 0.6491 0.063 Uiso 1 1 calc R U . . .
H12J H 0.0363 -0.3901 0.6933 0.063 Uiso 1 1 calc R U . . .
H12K H 0.1455 -0.3283 0.6838 0.063 Uiso 1 1 calc R U . . .
C125 C 0.3975(4) -0.1065(4) 0.6195(2) 0.0297(11) Uani 1 1 d . . . . .
H12L H 0.4550 -0.0785 0.6030 0.036 Uiso 1 1 calc R U . . .
H12M H 0.3383 -0.1636 0.5878 0.036 Uiso 1 1 calc R U . . .
C126 C 0.4402(4) -0.1366(4) 0.6763(2) 0.0361(12) Uani 1 1 d . . . . .
H12N H 0.4677 -0.1810 0.6660 0.054 Uiso 1 1 calc R U . . .
H12O H 0.3825 -0.1681 0.6913 0.054 Uiso 1 1 calc R U . . .
H12P H 0.4980 -0.0802 0.7081 0.054 Uiso 1 1 calc R U . . .
C127 C 0.5256(3) 0.1219(3) 0.6497(2) 0.0300(12) Uani 1 1 d . . . . .
H12Q H 0.5675 0.0861 0.6594 0.036 Uiso 1 1 calc R U . . .
H12R H 0.5596 0.1805 0.6833 0.036 Uiso 1 1 calc R U . . .
C128 C 0.5290(4) 0.1498(4) 0.5902(3) 0.0371(13) Uani 1 1 d . . . . .
H12S H 0.6024 0.1950 0.5962 0.056 Uiso 1 1 calc R U . . .
H12T H 0.4820 0.1797 0.5782 0.056 Uiso 1 1 calc R U . . .
H12U H 0.5050 0.0927 0.5579 0.056 Uiso 1 1 calc R U . . .
C129 C 0.4034(4) 0.3956(3) 0.6494(3) 0.0346(13) Uani 1 1 d . . . . .
H12V H 0.4626 0.3933 0.6814 0.041 Uiso 1 1 calc R U . . .
H12W H 0.4050 0.4581 0.6616 0.041 Uiso 1 1 calc R U . . .
C130 C 0.4214(5) 0.3875(4) 0.5889(3) 0.0482(15) Uani 1 1 d . . . . .
H13A H 0.4882 0.4419 0.5929 0.072 Uiso 1 1 calc R U . . .
H13B H 0.3617 0.3872 0.5567 0.072 Uiso 1 1 calc R U . . .
H13C H 0.4260 0.3281 0.5782 0.072 Uiso 1 1 calc R U . . .
C131 C 0.1715(4) 0.3938(3) 0.6184(3) 0.0328(12) Uani 1 1 d . . . . .
H13D H 0.2374 0.4547 0.6297 0.039 Uiso 1 1 calc R U . . .
H13E H 0.1303 0.4021 0.6434 0.039 Uiso 1 1 calc R U . . .
C132 C 0.1052(4) 0.3734(4) 0.5510(3) 0.0439(14) Uani 1 1 d . . . . .
H13F H 0.0867 0.4254 0.5445 0.066 Uiso 1 1 calc R U . . .
H13G H 0.0397 0.3133 0.5393 0.066 Uiso 1 1 calc R U . . .
H13H H 0.1467 0.3682 0.5259 0.066 Uiso 1 1 calc R U . . .
C133 C -0.2084(3) 0.1473(3) 0.6109(2) 0.0259(11) Uani 1 1 d . . . . .
H13I H -0.1559 0.2152 0.6297 0.031 Uiso 1 1 calc R U . . .
H13J H -0.2659 0.1328 0.6279 0.031 Uiso 1 1 calc R U . . .
C134 C -0.2562(4) 0.1319(4) 0.5418(2) 0.0378(13) Uani 1 1 d . . . . .
H13K H -0.2897 0.1739 0.5331 0.057 Uiso 1 1 calc R U . . .
H13L H -0.3101 0.0653 0.5231 0.057 Uiso 1 1 calc R U . . .
H13M H -0.1995 0.1466 0.5247 0.057 Uiso 1 1 calc R U . . .
C135 C -0.3142(3) -0.0562(3) 0.6292(2) 0.0273(11) Uani 1 1 d . . . . .
H13N H -0.3481 -0.0140 0.6198 0.033 Uiso 1 1 calc R U . . .
H13O H -0.3216 -0.0731 0.6674 0.033 Uiso 1 1 calc R U . . .
C136 C -0.3735(4) -0.1477(4) 0.5768(3) 0.0376(13) Uani 1 1 d . . . . .
H13P H -0.4501 -0.1763 0.5697 0.056 Uiso 1 1 calc R U . . .
H13Q H -0.3460 -0.1931 0.5880 0.056 Uiso 1 1 calc R U . . .
H13R H -0.3623 -0.1322 0.5395 0.056 Uiso 1 1 calc R U . . .
C137 C -0.1967(3) -0.1658(3) 0.6970(2) 0.0223(10) Uani 1 1 d . . . . .
H13S H -0.2460 -0.2325 0.6730 0.027 Uiso 1 1 calc R U . . .
H13T H -0.2401 -0.1317 0.6982 0.027 Uiso 1 1 calc R U . . .
B1 B 0.7783(6) 0.3962(4) 0.7169(3) 0.0454(18) Uani 1 1 d . . . . .
F1 F 0.8435(4) 0.4728(3) 0.7019(2) 0.0970(18) Uani 1 1 d . . . . .
F2 F 0.6735(3) 0.3707(3) 0.6912(2) 0.0786(13) Uani 1 1 d . . . . .
F3 F 0.7991(4) 0.3207(3) 0.7007(3) 0.0935(16) Uani 1 1 d . . . . .
F4 F 0.8158(4) 0.4192(5) 0.7799(2) 0.128(2) Uani 1 1 d . . . . .
C1S C -0.2977(7) 0.6238(6) 0.8402(6) 0.099(3) Uani 1 1 d . . . . .
H1SA H -0.2628 0.6233 0.8807 0.118 Uiso 1 1 calc R U . . .
C2S C -0.2883(8) 0.5765(6) 0.7938(7) 0.098(4) Uani 1 1 d . . . . .
H2SA H -0.2480 0.5419 0.8013 0.118 Uiso 1 1 calc R U . . .
C3S C -0.3364(7) 0.5778(6) 0.7356(6) 0.081(3) Uani 1 1 d . . . . .
H3SA H -0.3272 0.5440 0.7036 0.098 Uiso 1 1 calc R U . . .
C4S C -0.3955(6) 0.6229(6) 0.7200(4) 0.079(3) Uani 1 1 d . . . . .
H4SA H -0.4280 0.6216 0.6786 0.094 Uiso 1 1 calc R U . . .
C5S C -0.4079(6) 0.6760(6) 0.7719(6) 0.093(3) Uani 1 1 d . . . . .
H5S H -0.4490 0.7100 0.7649 0.112 Uiso 1 1 calc R U . . .
C6S C -0.3562(7) 0.6732(6) 0.8310(4) 0.077(2) Uani 1 1 d . . . . .
H6SA H -0.3618 0.7060 0.8651 0.092 Uiso 1 1 calc R U . . .
C7S C -0.3788(6) 0.3845(5) 0.4866(5) 0.074(2) Uani 1 1 d . . . . .
H7SA H -0.4441 0.3871 0.4821 0.089 Uiso 1 1 calc R U . . .
C8S C -0.3475(7) 0.3800(5) 0.4361(4) 0.074(2) Uani 1 1 d . . . . .
H8SA H -0.3919 0.3782 0.3972 0.088 Uiso 1 1 calc R U . . .
C9S C -0.2513(6) 0.3781(4) 0.4429(4) 0.0618(19) Uani 1 1 d . . . . .
H9SA H -0.2282 0.3765 0.4092 0.074 Uiso 1 1 calc R U . . .
C10S C -0.1914(6) 0.3784(4) 0.4979(4) 0.064(2) Uani 1 1 d . . . . .
H10B H -0.1258 0.3764 0.5026 0.076 Uiso 1 1 calc R U . . .
C11S C -0.2223(6) 0.3816(4) 0.5485(4) 0.066(2) Uani 1 1 d . . . . .
H11A H -0.1786 0.3814 0.5870 0.080 Uiso 1 1 calc R U . . .
C12S C -0.3166(6) 0.3852(4) 0.5420(4) 0.065(2) Uani 1 1 d . . . . .
H12A H -0.3384 0.3882 0.5762 0.079 Uiso 1 1 calc R U . . .
C13S C -0.0879(8) 0.4130(8) 0.9828(5) 0.107(4) Uani 1 1 d . . . . .
H13U H -0.1498 0.3532 0.9702 0.128 Uiso 1 1 calc R U . . .
C14S C -0.0702(8) 0.4651(8) 0.9409(5) 0.100(3) Uani 1 1 d . . . . .
H14B H -0.1187 0.4404 0.8997 0.120 Uiso 1 1 calc R U . . .
C15S C 0.0198(8) 0.5555(8) 0.9586(5) 0.103(3) Uani 1 1 d . . . . .
H15C H 0.0318 0.5928 0.9300 0.124 Uiso 1 1 calc R U . . .
C16S C 0.2844(3) -0.0946(6) 0.7860(2) 0.069(3) Uani 0.75 1 d G . P A 1
H16S H 0.2114 -0.1150 0.7674 0.082 Uiso 0.75 1 d G U P A 1
C17S C 0.3568(5) -0.0028(5) 0.7893(2) 0.056(3) Uani 0.75 1 d G . P A 1
H17S H 0.3322 0.0383 0.7729 0.067 Uiso 0.75 1 d G U P A 1
C18S C 0.4659(5) 0.0277(3) 0.8171(2) 0.0392(17) Uani 0.75 1 d G . P A 1
H18S H 0.5143 0.0891 0.8194 0.047 Uiso 0.75 1 d G U P A 1
C19S C 0.5026(3) -0.0337(4) 0.8416(2) 0.0338(16) Uani 0.75 1 d G . P A 1
H19S H 0.5756 -0.0133 0.8602 0.041 Uiso 0.75 1 d G U P A 1
C20S C 0.4302(5) -0.1256(3) 0.8383(2) 0.0441(19) Uani 0.75 1 d G . P A 1
H20S H 0.4548 -0.1666 0.8547 0.053 Uiso 0.75 1 d G U P A 1
C21S C 0.3211(4) -0.1560(3) 0.8105(3) 0.071(3) Uani 0.75 1 d G . P A 1
H21S H 0.2727 -0.2174 0.8083 0.086 Uiso 0.75 1 d G U P A 1
C22S C 0.4957(3) 0.0044(3) 0.8334(2) 0.042(8) Uiso 0.25 1 d G . P A 2
H22S H 0.5663 0.0508 0.8459 0.050 Uiso 0.25 1 d G U P A 2
C23S C 0.4729(4) -0.0851(4) 0.8443(2) 0.036(7) Uiso 0.25 1 d G . P A 2
H23S H 0.5283 -0.0985 0.8641 0.043 Uiso 0.25 1 d G U P A 2
C24S C 0.3674(5) -0.1545(3) 0.8257(2) 0.037(7) Uiso 0.25 1 d G . P A 2
H24S H 0.3522 -0.2144 0.8330 0.044 Uiso 0.25 1 d G U P A 2
C25S C 0.2847(3) -0.1345(5) 0.7961(2) 0.034(7) Uiso 0.25 1 d G . P A 2
H25S H 0.2141 -0.1810 0.7836 0.041 Uiso 0.25 1 d G U P A 2
C26S C 0.3075(4) -0.0450(6) 0.7851(2) 0.024(6) Uiso 0.25 1 d G . P A 2
H26S H 0.2522 -0.0316 0.7653 0.028 Uiso 0.25 1 d G U P A 2
C27S C 0.4130(6) 0.0244(4) 0.8038(2) 0.048(9) Uiso 0.25 1 d G . P A 2
H27S H 0.4283 0.0843 0.7965 0.057 Uiso 0.25 1 d G U P A 2
C28S C -0.0206(6) -0.0191(8) 0.5020(7) 0.056(5) Uani 0.5 1 d G . P B -1
H28S H -0.0840 -0.0660 0.5024 0.068 Uiso 0.5 1 d G U P B -1
C29S C -0.0139(6) 0.0683(8) 0.4934(6) 0.053(5) Uani 0.5 1 d G . P B -1
H29S H -0.0727 0.0800 0.4879 0.064 Uiso 0.5 1 d G U P B -1
C30S C 0.0809(7) 0.1384(5) 0.4929(4) 0.046(3) Uani 0.5 1 d G . P B -1
H30S H 0.0854 0.1969 0.4871 0.055 Uiso 0.5 1 d G U P B -1
C31S C 0.1689(5) 0.1210(5) 0.5010(4) 0.044(3) Uani 0.5 1 d G . P B -1
H31S H 0.2323 0.1679 0.5007 0.053 Uiso 0.5 1 d G U P B -1
C32S C 0.1621(5) 0.0335(5) 0.5097(4) 0.042(3) Uani 0.5 1 d G . P B -1
H32S H 0.2210 0.0219 0.5151 0.051 Uiso 0.5 1 d G U P B -1
C33S C 0.0674(7) -0.0365(5) 0.5102(5) 0.045(4) Uani 0.5 1 d G . P B -1
H33S H 0.0628 -0.0951 0.5160 0.054 Uiso 0.5 1 d G U P B -1
C34S C 0.9361(13) 0.8317(12) 1.0111(9) 0.042(5) Uiso 0.25 1 d G . P . .
H34S H 0.9861 0.8832 1.0032 0.050 Uiso 0.25 1 d G U P . .
C35S C 0.9581(13) 0.7571(14) 1.0247(10) 0.124(16) Uiso 0.25 1 d G . P . .
H35S H 1.0228 0.7587 1.0260 0.149 Uiso 0.25 1 d G U P . .
C36S C 0.8833(16) 0.6801(12) 1.0365(10) 0.063(7) Uiso 0.25 1 d G . P . .
H36S H 0.8980 0.6302 1.0456 0.075 Uiso 0.25 1 d G U P . .
C37S C 0.7867(14) 0.6778(12) 1.0345(10) 0.087(10) Uiso 0.25 1 d G . P . .
H37S H 0.7367 0.6263 1.0424 0.104 Uiso 0.25 1 d G U P . .
C38S C 0.7647(13) 0.7524(15) 1.0209(11) 0.066(8) Uiso 0.25 1 d G . P . .
H38S H 0.7000 0.7508 1.0196 0.079 Uiso 0.25 1 d G U P . .
C39S C 0.8394(15) 0.8294(12) 1.0092(10) 0.118(14) Uiso 0.25 1 d G . P . .
H39S H 0.8247 0.8793 1.0000 0.141 Uiso 0.25 1 d G 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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
N3 Mn1 N1 163.90(17) .
N3 Mn1 N4 90.53(16) .
N1 Mn1 N4 87.40(15) .
N3 Mn1 N2 88.85(16) .
N1 Mn1 N2 89.82(15) .
N4 Mn1 N2 167.82(17) .
N3 Mn1 O1 92.48(14) .
N1 Mn1 O1 103.52(13) .
N4 Mn1 O1 90.83(14) .
N2 Mn1 O1 101.35(14) .
N8 Mn2 N5 88.05(15) .
N8 Mn2 O1 92.18(13) .
N5 Mn2 O1 97.94(13) .
N8 Mn2 N6 168.27(16) .
N5 Mn2 N6 90.17(15) .
O1 Mn2 N6 99.56(14) .
N8 Mn2 N7 91.11(15) .
N5 Mn2 N7 168.68(16) .
O1 Mn2 N7 93.37(14) .
N6 Mn2 N7 88.36(15) .
Mn2 O1 Mn1 149.90(15) .
C1 N1 C4 106.2(4) .
C1 N1 Mn1 126.8(3) .
C4 N1 Mn1 127.0(3) .
C9 N2 C6 105.6(4) .
C9 N2 Mn1 126.7(3) .
C6 N2 Mn1 127.6(3) .
C14 N3 C11 106.2(4) .
C14 N3 Mn1 128.0(3) .
C11 N3 Mn1 125.4(3) .
C16 N4 C19 106.9(4) .
C16 N4 Mn1 126.2(3) .
C19 N4 Mn1 125.0(3) .
C104 N5 C101 106.7(3) .
C104 N5 Mn2 126.5(3) .
C101 N5 Mn2 126.8(3) .
C106 N6 C109 105.8(4) .
C106 N6 Mn2 127.2(3) .
C109 N6 Mn2 127.0(3) .
C114 N7 C111 106.1(4) .
C114 N7 Mn2 126.9(3) .
C111 N7 Mn2 126.8(3) .
C116 N8 C119 106.3(4) .
C116 N8 Mn2 125.6(3) .
C119 N8 Mn2 127.9(3) .
N1 C1 C20 123.5(4) .
N1 C1 C2 110.3(4) .
C20 C1 C2 126.1(4) .
C3 C2 C1 106.5(4) .
C3 C2 C21 124.4(4) .
C1 C2 C21 127.6(4) .
C2 C3 C4 106.8(4) .
C2 C3 C23 129.4(4) .
C4 C3 C23 123.7(4) .
C5 C4 N1 125.1(4) .
C5 C4 C3 124.9(4) .
N1 C4 C3 109.9(4) .
C4 C5 C6 125.2(5) .
C4 C5 H5A 117.4 .
C6 C5 H5A 117.4 .
C5 C6 N2 124.2(4) .
C5 C6 C7 125.5(5) .
N2 C6 C7 110.2(4) .
C8 C7 C6 106.7(4) .
C8 C7 C25 128.8(5) .
C6 C7 C25 124.3(5) .
C7 C8 C9 107.6(4) .
C7 C8 C27 127.5(5) .
C9 C8 C27 124.7(5) .
N2 C9 C10 123.2(4) .
N2 C9 C8 109.8(4) .
C10 C9 C8 126.2(4) .
C11 C10 C9 125.6(5) .
C11 C10 H10A 117.2 .
C9 C10 H10A 117.2 .
C10 C11 N3 124.4(4) .
C10 C11 C12 126.2(5) .
N3 C11 C12 109.0(4) .
C13 C12 C11 108.0(4) .
C13 C12 C29 128.1(5) .
C11 C12 C29 123.9(5) .
C12 C13 C14 106.6(4) .
C12 C13 C31 128.6(5) .
C14 C13 C31 124.7(5) .
N3 C14 C15 124.0(4) .
N3 C14 C13 110.1(4) .
C15 C14 C13 125.3(5) .
C14 C15 C16 125.7(5) .
C14 C15 H15A 117.2 .
C16 C15 H15A 117.2 .
N4 C16 C15 125.2(4) .
N4 C16 C17 109.1(4) .
C15 C16 C17 125.4(4) .
C18 C17 C16 108.3(4) .
C18 C17 C33 127.4(4) .
C16 C17 C33 124.3(4) .
C17 C18 C19 106.7(4) .
C17 C18 C35 124.3(4) .
C19 C18 C35 128.8(4) .
N4 C19 C20 123.1(4) .
N4 C19 C18 108.9(4) .
C20 C19 C18 127.3(4) .
C1 C20 C19 121.4(4) .
C1 C20 C37 119.1(4) .
C19 C20 C37 119.4(4) .
C2 C21 C22 112.0(4) .
C2 C21 H21B 109.2 .
C22 C21 H21B 109.2 .
C2 C21 H21C 109.2 .
C22 C21 H21C 109.2 .
H21B C21 H21C 107.9 .
C21 C22 H22B 109.5 .
C21 C22 H22C 109.5 .
H22B C22 H22C 109.5 .
C21 C22 H22D 109.5 .
H22B C22 H22D 109.5 .
H22C C22 H22D 109.5 .
C3 C23 C24 112.1(4) .
C3 C23 H23A 109.2 .
C24 C23 H23A 109.2 .
C3 C23 H23B 109.2 .
C24 C23 H23B 109.2 .
H23A C23 H23B 107.9 .
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 111.9(5) .
C7 C25 H25A 109.2 .
C26 C25 H25A 109.2 .
C7 C25 H25B 109.2 .
C26 C25 H25B 109.2 .
H25A C25 H25B 107.9 .
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 .
C8 C27 C28 112.1(5) .
C8 C27 H27A 109.2 .
C28 C27 H27A 109.2 .
C8 C27 H27B 109.2 .
C28 C27 H27B 109.2 .
H27A C27 H27B 107.9 .
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 110.3(5) .
C30 C29 H29A 109.6 .
C12 C29 H29A 109.6 .
C30 C29 H29B 109.6 .
C12 C29 H29B 109.6 .
H29A C29 H29B 108.1 .
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 112.4(5) .
C13 C31 H31A 109.1 .
C32 C31 H31A 109.1 .
C13 C31 H31B 109.1 .
C32 C31 H31B 109.1 .
H31A C31 H31B 107.9 .
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 111.9(4) .
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 112.8(4) .
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 C137 112.6(4) .
C20 C37 H37A 109.1 .
C137 C37 H37A 109.1 .
C20 C37 H37B 109.1 .
C137 C37 H37B 109.1 .
H37A C37 H37B 107.8 .
N5 C101 C120 124.2(4) .
N5 C101 C102 108.8(4) .
C120 C101 C102 126.5(4) .
C103 C102 C101 106.9(4) .
C103 C102 C121 123.4(4) .
C101 C102 C121 129.2(4) .
C102 C103 C104 107.1(4) .
C102 C103 C123 127.7(4) .
C104 C103 C123 125.1(4) .
N5 C104 C105 125.2(4) .
N5 C104 C103 110.4(4) .
C105 C104 C103 124.3(4) .
C106 C105 C104 126.3(4) .
C106 C105 H10C 116.8 .
C104 C105 H10C 116.8 .
C105 C106 N6 124.0(4) .
C105 C106 C107 125.7(4) .
N6 C106 C107 110.2(4) .
C108 C107 C106 106.8(4) .
C108 C107 C125 127.9(4) .
C106 C107 C125 125.2(4) .
C107 C108 C109 107.7(4) .
C107 C108 C127 128.0(5) .
C109 C108 C127 124.1(4) .
C110 C109 N6 124.3(4) .
C110 C109 C108 125.9(4) .
N6 C109 C108 109.4(4) .
C109 C110 C111 125.0(4) .
C109 C110 H11B 117.5 .
C111 C110 H11B 117.5 .
N7 C111 C110 124.8(4) .
N7 C111 C112 109.7(4) .
C110 C111 C112 125.3(4) .
C113 C112 C111 107.4(4) .
C113 C112 C129 129.0(5) .
C111 C112 C129 123.6(4) .
C112 C113 C114 106.0(4) .
C112 C113 C131 129.2(4) .
C114 C113 C131 124.7(4) .
N7 C114 C115 124.1(4) .
N7 C114 C113 110.8(4) .
C115 C114 C113 125.1(4) .
C114 C115 C116 126.8(4) .
C114 C115 H11C 116.6 .
C116 C115 H11C 116.6 .
C115 C116 N8 125.4(4) .
C115 C116 C117 124.1(4) .
N8 C116 C117 110.4(4) .
C118 C117 C116 107.2(4) .
C118 C117 C133 128.2(4) .
C116 C117 C133 124.5(4) .
C117 C118 C119 107.0(4) .
C117 C118 C135 121.5(4) .
C119 C118 C135 130.7(4) .
N8 C119 C120 123.5(4) .
N8 C119 C118 109.0(4) .
C120 C119 C118 127.5(4) .
C119 C120 C101 122.7(4) .
C119 C120 C137 117.4(4) .
C101 C120 C137 119.7(4) .
C102 C121 C122 111.7(4) .
C102 C121 H12B 109.3 .
C122 C121 H12B 109.3 .
C102 C121 H12C 109.3 .
C122 C121 H12C 109.3 .
H12B C121 H12C 107.9 .
C121 C122 H12D 109.5 .
C121 C122 H12E 109.5 .
H12D C122 H12E 109.5 .
C121 C122 H12F 109.5 .
H12D C122 H12F 109.5 .
H12E C122 H12F 109.5 .
C103 C123 C124 113.0(4) .
C103 C123 H12G 109.0 .
C124 C123 H12G 109.0 .
C103 C123 H12H 109.0 .
C124 C123 H12H 109.0 .
H12G C123 H12H 107.8 .
C123 C124 H12I 109.5 .
C123 C124 H12J 109.5 .
H12I C124 H12J 109.5 .
C123 C124 H12K 109.5 .
H12I C124 H12K 109.5 .
H12J C124 H12K 109.5 .
C107 C125 C126 112.9(4) .
C107 C125 H12L 109.0 .
C126 C125 H12L 109.0 .
C107 C125 H12M 109.0 .
C126 C125 H12M 109.0 .
H12L C125 H12M 107.8 .
C125 C126 H12N 109.5 .
C125 C126 H12O 109.5 .
H12N C126 H12O 109.5 .
C125 C126 H12P 109.5 .
H12N C126 H12P 109.5 .
H12O C126 H12P 109.5 .
C108 C127 C128 112.9(4) .
C108 C127 H12Q 109.0 .
C128 C127 H12Q 109.0 .
C108 C127 H12R 109.0 .
C128 C127 H12R 109.0 .
H12Q C127 H12R 107.8 .
C127 C128 H12S 109.5 .
C127 C128 H12T 109.5 .
H12S C128 H12T 109.5 .
C127 C128 H12U 109.5 .
H12S C128 H12U 109.5 .
H12T C128 H12U 109.5 .
C112 C129 C130 112.8(4) .
C112 C129 H12V 109.0 .
C130 C129 H12V 109.0 .
C112 C129 H12W 109.0 .
C130 C129 H12W 109.0 .
H12V C129 H12W 107.8 .
C129 C130 H13A 109.5 .
C129 C130 H13B 109.5 .
H13A C130 H13B 109.5 .
C129 C130 H13C 109.5 .
H13A C130 H13C 109.5 .
H13B C130 H13C 109.5 .
C113 C131 C132 114.0(4) .
C113 C131 H13D 108.8 .
C132 C131 H13D 108.8 .
C113 C131 H13E 108.8 .
C132 C131 H13E 108.8 .
H13D C131 H13E 107.7 .
C131 C132 H13F 109.5 .
C131 C132 H13G 109.5 .
H13F C132 H13G 109.5 .
C131 C132 H13H 109.5 .
H13F C132 H13H 109.5 .
H13G C132 H13H 109.5 .
C117 C133 C134 112.7(4) .
C117 C133 H13I 109.1 .
C134 C133 H13I 109.1 .
C117 C133 H13J 109.1 .
C134 C133 H13J 109.1 .
H13I C133 H13J 107.8 .
C133 C134 H13K 109.5 .
C133 C134 H13L 109.5 .
H13K C134 H13L 109.5 .
C133 C134 H13M 109.5 .
H13K C134 H13M 109.5 .
H13L C134 H13M 109.5 .
C118 C135 C136 112.9(4) .
C118 C135 H13N 109.0 .
C136 C135 H13N 109.0 .
C118 C135 H13O 109.0 .
C136 C135 H13O 109.0 .
H13N C135 H13O 107.8 .
C135 C136 H13P 109.5 .
C135 C136 H13Q 109.5 .
H13P C136 H13Q 109.5 .
C135 C136 H13R 109.5 .
H13P C136 H13R 109.5 .
H13Q C136 H13R 109.5 .
C120 C137 C37 112.2(4) .
C120 C137 H13S 109.2 .
C37 C137 H13S 109.2 .
C120 C137 H13T 109.2 .
C37 C137 H13T 109.2 .
H13S C137 H13T 107.9 .
F2 B1 F1 114.6(6) .
F2 B1 F4 113.5(7) .
F1 B1 F4 105.3(5) .
F2 B1 F3 110.5(5) .
F1 B1 F3 107.7(7) .
F4 B1 F3 104.5(6) .
C2S C1S C6S 121.7(12) .
C2S C1S H1SA 119.1 .
C6S C1S H1SA 119.1 .
C1S C2S C3S 119.8(11) .
C1S C2S H2SA 120.1 .
C3S C2S H2SA 120.1 .
C4S C3S C2S 124.9(10) .
C4S C3S H3SA 117.5 .
C2S C3S H3SA 117.5 .
C3S C4S C5S 116.0(9) .
C3S C4S H4SA 122.0 .
C5S C4S H4SA 122.0 .
C6S C5S C4S 116.9(9) .
C6S C5S H5S 121.5 .
C4S C5S H5S 121.5 .
C1S C6S C5S 120.6(9) .
C1S C6S H6SA 119.7 .
C5S C6S H6SA 119.7 .
C12S C7S C8S 120.5(8) .
C12S C7S H7SA 119.8 .
C8S C7S H7SA 119.8 .
C9S C8S C7S 119.7(8) .
C9S C8S H8SA 120.2 .
C7S C8S H8SA 120.2 .
C10S C9S C8S 118.9(8) .
C10S C9S H9SA 120.5 .
C8S C9S H9SA 120.5 .
C9S C10S C11S 122.1(8) .
C9S C10S H10B 119.0 .
C11S C10S H10B 119.0 .
C12S C11S C10S 119.1(8) .
C12S C11S H11A 120.5 .
C10S C11S H11A 120.5 .
C7S C12S C11S 119.8(8) .
C7S C12S H12A 120.1 .
C11S C12S H12A 120.1 .
C15S C13S C14S 121.6(10) 2_567
C15S C13S H13U 119.2 2_567
C14S C13S H13U 119.2 .
C13S C14S C15S 120.5(9) .
C13S C14S H14B 119.7 .
C15S C14S H14B 119.7 .
C13S C15S C14S 117.9(10) 2_567
C13S C15S H15C 121.1 2_567
C14S C15S H15C 121.1 .
C17S C16S C21S 120.0 .
C17S C16S H16S 120.0 .
C21S C16S H16S 120.0 .
C16S C17S C18S 120.0 .
C16S C17S H17S 120.0 .
C18S C17S H17S 120.0 .
C19S C18S C17S 120.0 .
C19S C18S H18S 120.0 .
C17S C18S H18S 120.0 .
C18S C19S C20S 120.0 .
C18S C19S H19S 120.0 .
C20S C19S H19S 120.0 .
C21S C20S C19S 120.0 .
C21S C20S H20S 120.0 .
C19S C20S H20S 120.0 .
C20S C21S C16S 120.0 .
C20S C21S H21S 120.0 .
C16S C21S H21S 120.0 .
C23S C22S C27S 120.0 .
C23S C22S H22S 120.0 .
C27S C22S H22S 120.0 .
C22S C23S C24S 120.0 .
C22S C23S H23S 120.0 .
C24S C23S H23S 120.0 .
C25S C24S C23S 120.0 .
C25S C24S H24S 120.0 .
C23S C24S H24S 120.0 .
C26S C25S C24S 120.0 .
C26S C25S H25S 120.0 .
C24S C25S H25S 120.0 .
C25S C26S C27S 120.0 .
C25S C26S H26S 120.0 .
C27S C26S H26S 120.0 .
C26S C27S C22S 120.0 .
C26S C27S H27S 120.0 .
C22S C27S H27S 120.0 .
C29S C28S C33S 120.0 .
C29S C28S H28S 120.0 .
C33S C28S H28S 120.0 .
C30S C29S C28S 120.0 .
C30S C29S H29S 120.0 .
C28S C29S H29S 120.0 .
C29S C30S C31S 120.0 .
C29S C30S H30S 120.0 .
C31S C30S H30S 120.0 .
C32S C31S C30S 120.0 .
C32S C31S H31S 120.0 .
C30S C31S H31S 120.0 .
C31S C32S C33S 120.0 .
C31S C32S H32S 120.0 .
C33S C32S H32S 120.0 .
C28S C33S C32S 120.0 .
C28S C33S H33S 120.0 .
C32S C33S H33S 120.0 .
C39S C34S C35S 120.0 .
C39S C34S H34S 120.0 .
C35S C34S H34S 120.0 .
C34S C35S C36S 120.0 .
C34S C35S H35S 120.0 .
C36S C35S H35S 120.0 .
C37S C36S C35S 120.0 .
C37S C36S H36S 120.0 .
C35S C36S H36S 120.0 .
C36S C37S C38S 120.0 .
C36S C37S H37S 120.0 .
C38S C37S H37S 120.0 .
C37S C38S C39S 120.0 .
C37S C38S H38S 120.0 .
C39S C38S H38S 120.0 .
C34S C39S C38S 120.0 .
C34S C39S H39S 120.0 .
C38S C39S H39S 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 N3 1.988(4) .
Mn1 N1 1.988(4) .
Mn1 N4 1.992(4) .
Mn1 N2 1.992(4) .
Mn1 O1 2.008(3) .
Mn2 N8 1.997(4) .
Mn2 N5 2.004(4) .
Mn2 O1 2.005(3) .
Mn2 N6 2.006(4) .
Mn2 N7 2.013(4) .
N1 C1 1.376(6) .
N1 C4 1.381(6) .
N2 C9 1.384(6) .
N2 C6 1.389(6) .
N3 C14 1.376(6) .
N3 C11 1.398(6) .
N4 C16 1.383(6) .
N4 C19 1.387(5) .
N5 C104 1.370(6) .
N5 C101 1.388(5) .
N6 C106 1.380(6) .
N6 C109 1.394(5) .
N7 C114 1.369(6) .
N7 C111 1.380(5) .
N8 C116 1.385(6) .
N8 C119 1.389(5) .
C1 C20 1.405(6) .
C1 C2 1.450(6) .
C2 C3 1.373(7) .
C2 C21 1.504(6) .
C3 C4 1.452(6) .
C3 C23 1.497(7) .
C4 C5 1.380(7) .
C5 C6 1.386(7) .
C5 H5A 0.9500 .
C6 C7 1.439(7) .
C7 C8 1.360(7) .
C7 C25 1.487(7) .
C8 C9 1.439(7) .
C8 C27 1.510(7) .
C9 C10 1.394(7) .
C10 C11 1.366(7) .
C10 H10A 0.9500 .
C11 C12 1.444(7) .
C12 C13 1.356(8) .
C12 C29 1.507(7) .
C13 C14 1.451(7) .
C13 C31 1.487(7) .
C14 C15 1.377(7) .
C15 C16 1.391(6) .
C15 H15A 0.9500 .
C16 C17 1.430(7) .
C17 C18 1.358(6) .
C17 C33 1.510(7) .
C18 C19 1.453(7) .
C18 C35 1.509(6) .
C19 C20 1.405(6) .
C20 C37 1.524(6) .
C21 C22 1.525(7) .
C21 H21B 0.9900 .
C21 H21C 0.9900 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C22 H22D 0.9800 .
C23 C24 1.522(7) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.539(8) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.536(8) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 C30 1.474(10) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.527(8) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.543(8) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.536(7) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 C137 1.551(7) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C101 C120 1.411(6) .
C101 C102 1.458(6) .
C102 C103 1.364(7) .
C102 C121 1.515(6) .
C103 C104 1.433(6) .
C103 C123 1.504(6) .
C104 C105 1.385(6) .
C105 C106 1.378(6) .
C105 H10C 0.9500 .
C106 C107 1.441(6) .
C107 C108 1.358(7) .
C107 C125 1.496(7) .
C108 C109 1.438(7) .
C108 C127 1.514(6) .
C109 C110 1.375(7) .
C110 C111 1.383(7) .
C110 H11B 0.9500 .
C111 C112 1.442(6) .
C112 C113 1.366(7) .
C112 C129 1.504(6) .
C113 C114 1.443(6) .
C113 C131 1.489(7) .
C114 C115 1.381(6) .
C115 C116 1.383(6) .
C115 H11C 0.9500 .
C116 C117 1.420(6) .
C117 C118 1.376(6) .
C117 C133 1.500(6) .
C118 C119 1.449(6) .
C118 C135 1.518(6) .
C119 C120 1.402(6) .
C120 C137 1.523(6) .
C121 C122 1.531(7) .
C121 H12B 0.9900 .
C121 H12C 0.9900 .
C122 H12D 0.9800 .
C122 H12E 0.9800 .
C122 H12F 0.9800 .
C123 C124 1.534(7) .
C123 H12G 0.9900 .
C123 H12H 0.9900 .
C124 H12I 0.9800 .
C124 H12J 0.9800 .
C124 H12K 0.9800 .
C125 C126 1.520(7) .
C125 H12L 0.9900 .
C125 H12M 0.9900 .
C126 H12N 0.9800 .
C126 H12O 0.9800 .
C126 H12P 0.9800 .
C127 C128 1.523(7) .
C127 H12Q 0.9900 .
C127 H12R 0.9900 .
C128 H12S 0.9800 .
C128 H12T 0.9800 .
C128 H12U 0.9800 .
C129 C130 1.522(8) .
C129 H12V 0.9900 .
C129 H12W 0.9900 .
C130 H13A 0.9800 .
C130 H13B 0.9800 .
C130 H13C 0.9800 .
C131 C132 1.523(8) .
C131 H13D 0.9900 .
C131 H13E 0.9900 .
C132 H13F 0.9800 .
C132 H13G 0.9800 .
C132 H13H 0.9800 .
C133 C134 1.527(7) .
C133 H13I 0.9900 .
C133 H13J 0.9900 .
C134 H13K 0.9800 .
C134 H13L 0.9800 .
C134 H13M 0.9800 .
C135 C136 1.537(7) .
C135 H13N 0.9900 .
C135 H13O 0.9900 .
C136 H13P 0.9800 .
C136 H13Q 0.9800 .
C136 H13R 0.9800 .
C137 H13S 0.9900 .
C137 H13T 0.9900 .
B1 F2 1.345(8) .
B1 F1 1.365(8) .
B1 F4 1.377(9) .
B1 F3 1.387(8) .
C1S C2S 1.328(14) .
C1S C6S 1.365(13) .
C1S H1SA 0.9500 .
C2S C3S 1.357(14) .
C2S H2SA 0.9500 .
C3S C4S 1.329(12) .
C3S H3SA 0.9500 .
C4S C5S 1.504(12) .
C4S H4SA 0.9500 .
C5S C6S 1.397(12) .
C5S H5S 0.9500 .
C6S H6SA 0.9500 .
C7S C12S 1.359(11) .
C7S C8S 1.397(11) .
C7S H7SA 0.9500 .
C8S C9S 1.385(11) .
C8S H8SA 0.9500 .
C9S C10S 1.340(10) .
C9S H9SA 0.9500 .
C10S C11S 1.393(11) .
C10S H10B 0.9500 .
C11S C12S 1.372(10) .
C11S H11A 0.9500 .
C12S H12A 0.9500 .
C13S C15S 1.348(13) 2_567
C13S C14S 1.367(14) .
C13S H13U 0.9500 .
C14S C15S 1.413(13) .
C14S H14B 0.9500 .
C15S C13S 1.348(13) 2_567
C15S H15C 0.9500 .
C16S C17S 1.3898 .
C16S C21S 1.3903 .
C16S H16S 0.9299 .
C17S C18S 1.3900 .
C17S H17S 0.9303 .
C18S C19S 1.3899 .
C18S H18S 0.9302 .
C19S C20S 1.3900 .
C19S H19S 0.9300 .
C20S C21S 1.3899 .
C20S H20S 0.9302 .
C21S H21S 0.9297 .
C22S C23S 1.3900 .
C22S C27S 1.3901 .
C22S H22S 0.9301 .
C23S C24S 1.3900 .
C23S H23S 0.9298 .
C24S C25S 1.3900 .
C24S H24S 0.9301 .
C25S C26S 1.3900 .
C25S H25S 0.9299 .
C26S C27S 1.3901 .
C26S H26S 0.9300 .
C27S H27S 0.9300 .
C28S C29S 1.3900 .
C28S C33S 1.3901 .
C28S H28S 0.9300 .
C29S C30S 1.3899 .
C29S H29S 0.9301 .
C30S C31S 1.3899 .
C30S H30S 0.9300 .
C31S C32S 1.3899 .
C31S H31S 0.9301 .
C32S C33S 1.3901 .
C32S H32S 0.9298 .
C33S H33S 0.9299 .
C34S C39S 1.3900 .
C34S C35S 1.3901 .
C34S H34S 0.9300 .
C35S C36S 1.3901 .
C35S H35S 0.9298 .
C36S C37S 1.3900 .
C36S H36S 0.9300 .
C37S C38S 1.3900 .
C37S H37S 0.9299 .
C38S C39S 1.3901 .
C38S H38S 0.9299 .
C39S H39S 0.9299 .
