#------------------------------------------------------------------------------
#$Date: 2017-09-29 15:49:59 +0300 (Fri, 29 Sep 2017) $
#$Revision: 201513 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/74/1547483.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_1547483
loop_
_publ_author_name
'Tsui, Emily Y.'
'Tran, Rosalie'
'Yano, Junko'
'Agapie, Theodor'
_publ_section_title
;
 Redox-inactive metals modulate the reduction potential in heterometallic
 manganese-oxido clusters
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              293
_journal_page_last               299
_journal_paper_doi               10.1038/NCHEM.1578
_journal_volume                  5
_journal_year                    2013
_chemical_formula_sum            'C76 H65 Ca F6 Mn3 N6 O19 S2'
_chemical_formula_weight         1749.36
_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                 93.682(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6790(4)
_cell_length_b                   27.0308(9)
_cell_length_c                   25.7452(9)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.59
_cell_measurement_theta_min      2.19
_cell_volume                     8110.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.1355
_diffrn_reflns_av_sigmaI/netI    0.1286
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            180608
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.34
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_correction_T_min  0.8472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stub
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.192
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.351
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         27226
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.356
_refine_ls_R_factor_all          0.1808
_refine_ls_R_factor_gt           0.0939
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0985P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2338
_refine_ls_wR_factor_ref         0.2615
_reflns_number_gt                14695
_reflns_number_total             27226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nchem.1578-s4.cif
_cod_data_source_block           eyt69
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1547483
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
Ca1 Ca 0.85718(8) 0.43417(3) 0.76496(4) 0.0224(2) Uani 1 1 d . A .
Mn1 Mn 0.93936(5) 0.36332(2) 0.67070(2) 0.01576(14) Uani 1 1 d . . .
Mn2 Mn 0.72069(5) 0.30734(2) 0.70617(2) 0.01641(14) Uani 1 1 d . . .
Mn3 Mn 0.95334(5) 0.29976(2) 0.76695(2) 0.01703(15) Uani 1 1 d . . .
C1 C 0.6030(4) 0.40624(17) 0.69877(18) 0.0237(10) Uani 1 1 d . . .
C2 C 0.5031(4) 0.43895(18) 0.6799(2) 0.0294(11) Uani 1 1 d . . .
H2A H 0.5291 0.4630 0.6547 0.044 Uiso 1 1 calc R . .
H2B H 0.4736 0.4565 0.7096 0.044 Uiso 1 1 calc R . .
H2C H 0.4420 0.4185 0.6632 0.044 Uiso 1 1 calc R . .
C3 C 0.8725(4) 0.34926(19) 0.85878(19) 0.0284(11) Uani 1 1 d . . .
C4 C 0.8225(6) 0.3446(2) 0.9113(2) 0.0475(16) Uani 1 1 d . . .
H4A H 0.7495 0.3625 0.9108 0.071 Uiso 1 1 calc R . .
H4B H 0.8761 0.3587 0.9382 0.071 Uiso 1 1 calc R . .
H4C H 0.8096 0.3096 0.9190 0.071 Uiso 1 1 calc R . .
C5 C 0.7347(5) 0.5438(2) 0.7156(3) 0.0472(16) Uani 1 1 d . . .
H5A H 0.7458 0.5716 0.6920 0.071 Uiso 1 1 calc R . .
H5B H 0.7031 0.5559 0.7475 0.071 Uiso 1 1 calc R . .
H5C H 0.6813 0.5200 0.6985 0.071 Uiso 1 1 calc R . .
C6 C 0.9282(8) 0.5506(3) 0.7499(4) 0.091(3) Uani 1 1 d . . .
H6A H 0.9969 0.5460 0.7298 0.109 Uiso 1 1 calc R . .
H6B H 0.9029 0.5853 0.7447 0.109 Uiso 1 1 calc R . .
C7 C 0.9608(8) 0.5448(2) 0.8009(4) 0.081(3) Uani 1 1 d . . .
H7A H 0.8980 0.5556 0.8223 0.098 Uiso 1 1 calc R . .
H7B H 1.0287 0.5657 0.8100 0.098 Uiso 1 1 calc R . .
C8 C 1.0157(8) 0.4883(3) 0.8667(3) 0.084(3) Uani 1 1 d . . .
H8A H 0.9486 0.4971 0.8857 0.126 Uiso 1 1 calc R . .
H8B H 1.0797 0.5103 0.8773 0.126 Uiso 1 1 calc R . .
H8C H 1.0376 0.4540 0.8744 0.126 Uiso 1 1 calc R . .
C10 C 0.5010(5) 0.8995(2) 0.1046(3) 0.0477(13) Uani 1 1 d . . .
C11 C 0.9368(4) 0.23636(16) 0.58783(17) 0.0210(9) Uani 1 1 d . . .
C12 C 0.8518(4) 0.20818(15) 0.61011(18) 0.0214(9) Uani 1 1 d . . .
H12 H 0.7769 0.2063 0.5935 0.026 Uiso 1 1 calc R . .
C13 C 0.8770(4) 0.18303(15) 0.65641(17) 0.0189(9) Uani 1 1 d . . .
C14 C 0.9889(4) 0.18362(15) 0.67834(17) 0.0201(9) Uani 1 1 d . . .
H14 H 1.0079 0.1648 0.7088 0.024 Uiso 1 1 calc R . .
C15 C 1.0735(4) 0.21154(15) 0.65623(18) 0.0203(9) Uani 1 1 d . . .
C16 C 1.0469(4) 0.23629(15) 0.61021(17) 0.0207(9) Uani 1 1 d . . .
H16 H 1.1055 0.2535 0.5937 0.025 Uiso 1 1 calc R . .
C17 C 0.9118(4) 0.26856(16) 0.54142(17) 0.0231(9) Uani 1 1 d . . .
C18 C 0.8434(4) 0.31162(16) 0.54202(17) 0.0201(9) Uani 1 1 d . . .
C19 C 0.8341(4) 0.34087(17) 0.49731(17) 0.0237(9) Uani 1 1 d . . .
H19 H 0.7887 0.3700 0.4972 0.028 Uiso 1 1 calc R . .
C20 C 0.8891(4) 0.32849(19) 0.45324(18) 0.0287(11) Uani 1 1 d . . .
H20 H 0.8835 0.3496 0.4237 0.034 Uiso 1 1 calc R . .
C21 C 0.9511(5) 0.2862(2) 0.4522(2) 0.0369(13) Uani 1 1 d . . .
H21 H 0.9862 0.2768 0.4214 0.044 Uiso 1 1 calc R . .
C22 C 0.9633(4) 0.25661(18) 0.4962(2) 0.0309(11) Uani 1 1 d . . .
H22 H 1.0083 0.2274 0.4953 0.037 Uiso 1 1 calc R . .
C23 C 0.7846(4) 0.15630(15) 0.68184(18) 0.0212(9) Uani 1 1 d . . .
C24 C 0.7500(4) 0.16836(15) 0.73262(17) 0.0198(9) Uani 1 1 d . . .
C25 C 0.6640(4) 0.13927(16) 0.75302(19) 0.0242(10) Uani 1 1 d . . .
H25 H 0.6391 0.1469 0.7865 0.029 Uiso 1 1 calc R . .
C26 C 0.6146(4) 0.09985(17) 0.7257(2) 0.0309(11) Uani 1 1 d . . .
H26 H 0.5587 0.0802 0.7412 0.037 Uiso 1 1 calc R . .
C27 C 0.6454(4) 0.08873(18) 0.6763(2) 0.0346(12) Uani 1 1 d . . .
H27 H 0.6092 0.0625 0.6570 0.042 Uiso 1 1 calc R . .
C28 C 0.7317(4) 0.11723(17) 0.6553(2) 0.0286(11) Uani 1 1 d . . .
H28 H 0.7547 0.1093 0.6216 0.034 Uiso 1 1 calc R . .
C29 C 1.1867(4) 0.21470(17) 0.68628(19) 0.0237(10) Uani 1 1 d . . .
C30 C 1.2282(3) 0.25786(16) 0.71162(17) 0.0202(9) Uani 1 1 d . . .
C31 C 1.3297(4) 0.25472(19) 0.74313(19) 0.0280(11) Uani 1 1 d . . .
H31 H 1.3582 0.2834 0.7610 0.034 Uiso 1 1 calc R . .
C32 C 1.3897(4) 0.2107(2) 0.7489(2) 0.0356(13) Uani 1 1 d . . .
H32 H 1.4587 0.2096 0.7705 0.043 Uiso 1 1 calc R . .
C33 C 1.3512(4) 0.16878(19) 0.7238(2) 0.0379(14) Uani 1 1 d . . .
H33 H 1.3930 0.1387 0.7275 0.045 Uiso 1 1 calc R . .
C34 C 1.2505(4) 0.17115(17) 0.6932(2) 0.0338(13) Uani 1 1 d . . .
H34 H 1.2231 0.1420 0.6760 0.041 Uiso 1 1 calc R . .
C35 C 0.7765(3) 0.32615(15) 0.58988(16) 0.0169(8) Uani 1 1 d . . .
C36 C 0.8025(4) 0.21274(15) 0.76400(17) 0.0187(9) Uani 1 1 d . . .
C37 C 1.1602(3) 0.30753(16) 0.70646(17) 0.0197(9) Uani 1 1 d . . .
C38 C 0.7525(4) 0.38204(15) 0.58790(16) 0.0187(9) Uani 1 1 d . . .
C39 C 0.8322(4) 0.45811(16) 0.61132(18) 0.0233(9) Uani 1 1 d . . .
H39 H 0.8919 0.4766 0.6290 0.028 Uiso 1 1 calc R . .
C40 C 0.7427(4) 0.48334(17) 0.5850(2) 0.0282(11) Uani 1 1 d . . .
H40 H 0.7420 0.5185 0.5837 0.034 Uiso 1 1 calc R . .
C41 C 0.6538(4) 0.45583(18) 0.56062(19) 0.0281(11) Uani 1 1 d . . .
H41 H 0.5905 0.4720 0.5428 0.034 Uiso 1 1 calc R . .
C42 C 0.6589(4) 0.40456(18) 0.56263(17) 0.0241(10) Uani 1 1 d . . .
H42 H 0.5985 0.3852 0.5467 0.029 Uiso 1 1 calc R . .
C43 C 0.6642(4) 0.29529(15) 0.58838(17) 0.0202(9) Uani 1 1 d . . .
C44 C 0.6043(4) 0.2839(2) 0.54168(19) 0.0316(11) Uani 1 1 d . . .
H44 H 0.6282 0.2966 0.5097 0.038 Uiso 1 1 calc R . .
C45 C 0.5077(5) 0.2533(2) 0.5427(2) 0.0421(14) Uani 1 1 d . . .
H45 H 0.4634 0.2457 0.5115 0.051 Uiso 1 1 calc R . .
C46 C 0.4781(5) 0.2345(2) 0.5898(2) 0.0402(13) Uani 1 1 d . . .
H46 H 0.4148 0.2126 0.5914 0.048 Uiso 1 1 calc R . .
C47 C 0.5411(4) 0.24793(17) 0.63432(19) 0.0262(10) Uani 1 1 d . . .
H47 H 0.5192 0.2353 0.6667 0.031 Uiso 1 1 calc R . .
C48 C 0.7131(4) 0.23460(16) 0.80050(18) 0.0214(9) Uani 1 1 d . . .
C49 C 0.5818(4) 0.29735(18) 0.81011(19) 0.0273(10) Uani 1 1 d . . .
H49 H 0.5440 0.3262 0.7967 0.033 Uiso 1 1 calc R . .
C50 C 0.5575(4) 0.2806(2) 0.8590(2) 0.0339(12) Uani 1 1 d . . .
H50 H 0.5034 0.2974 0.8787 0.041 Uiso 1 1 calc R . .
C51 C 0.6136(4) 0.2391(2) 0.8785(2) 0.0340(12) Uani 1 1 d . . .
H51 H 0.5985 0.2266 0.9119 0.041 Uiso 1 1 calc R . .
C52 C 0.6918(4) 0.21590(18) 0.84897(19) 0.0284(11) Uani 1 1 d . . .
H52 H 0.7310 0.1872 0.8618 0.034 Uiso 1 1 calc R . .
C53 C 0.9120(4) 0.19612(16) 0.79506(16) 0.0205(9) Uani 1 1 d . . .
C54 C 0.9303(4) 0.15017(17) 0.81743(18) 0.0259(10) Uani 1 1 d . . .
H54 H 0.8703 0.1264 0.8162 0.031 Uiso 1 1 calc R . .
C55 C 1.0361(4) 0.13884(19) 0.84161(19) 0.0323(12) Uani 1 1 d . . .
H55 H 1.0486 0.1074 0.8575 0.039 Uiso 1 1 calc R . .
C56 C 1.1227(4) 0.1730(2) 0.84270(18) 0.0305(11) Uani 1 1 d . . .
H56 H 1.1965 0.1652 0.8583 0.037 Uiso 1 1 calc R . .
C57 C 1.1009(4) 0.21849(19) 0.82092(18) 0.0263(10) Uani 1 1 d . . .
H57 H 1.1602 0.2426 0.8225 0.032 Uiso 1 1 calc R . .
C58 C 1.1970(4) 0.34133(17) 0.75325(19) 0.0242(10) Uani 1 1 d . . .
C59 C 1.1588(5) 0.3611(2) 0.8372(2) 0.0462(15) Uani 1 1 d . . .
H59 H 1.1125 0.3573 0.8659 0.055 Uiso 1 1 calc R . .
C60 C 1.2537(5) 0.3917(3) 0.8428(3) 0.0570(18) Uani 1 1 d . . .
H60 H 1.2714 0.4088 0.8745 0.068 Uiso 1 1 calc R . .
C61 C 1.3210(5) 0.3969(2) 0.8021(3) 0.0467(15) Uani 1 1 d . . .
H61 H 1.3868 0.4176 0.8052 0.056 Uiso 1 1 calc R . .
C62 C 1.2937(4) 0.37183(19) 0.7560(2) 0.0328(12) Uani 1 1 d . . .
H62 H 1.3395 0.3753 0.7270 0.039 Uiso 1 1 calc R . .
C63 C 1.1843(4) 0.33288(16) 0.65433(18) 0.0228(9) Uani 1 1 d . . .
C64 C 1.2899(4) 0.33102(18) 0.6328(2) 0.0300(11) Uani 1 1 d . . .
H64 H 1.3538 0.3161 0.6513 0.036 Uiso 1 1 calc R . .
C65 C 1.3013(4) 0.3514(2) 0.5835(2) 0.0374(13) Uani 1 1 d . . .
H65 H 1.3728 0.3501 0.5679 0.045 Uiso 1 1 calc R . .
C66 C 1.2071(4) 0.37333(19) 0.5580(2) 0.0335(12) Uani 1 1 d . . .
H66 H 1.2127 0.3874 0.5244 0.040 Uiso 1 1 calc R . .
C67 C 1.1048(4) 0.37467(16) 0.58167(18) 0.0241(10) Uani 1 1 d . . .
H67 H 1.0401 0.3895 0.5637 0.029 Uiso 1 1 calc R . .
C68 C 0.2189(6) 0.4990(3) 0.7258(3) 0.065(2) Uani 1 1 d . . .
H68A H 0.2294 0.5344 0.7324 0.098 Uiso 1 1 calc R . .
H68B H 0.2939 0.4827 0.7267 0.098 Uiso 1 1 calc R . .
H68C H 0.1730 0.4846 0.7525 0.098 Uiso 1 1 calc R . .
C69 C 0.2230(5) 0.5135(2) 0.6374(3) 0.0565(19) Uani 1 1 d . . .
H69A H 0.2930 0.4939 0.6324 0.068 Uiso 1 1 calc R . .
H69B H 0.2466 0.5474 0.6479 0.068 Uiso 1 1 calc R . .
C70 C 0.1480(6) 0.5152(2) 0.5867(3) 0.0582(19) Uani 1 1 d . . .
H70A H 0.1953 0.5242 0.5575 0.070 Uiso 1 1 calc R . .
H70B H 0.1138 0.4822 0.5793 0.070 Uiso 1 1 calc R . .
C71 C -0.0100(6) 0.5542(2) 0.5443(2) 0.0512(16) Uani 1 1 d . . .
H71A H -0.0489 0.5226 0.5370 0.077 Uiso 1 1 calc R . .
H71B H 0.0370 0.5627 0.5154 0.077 Uiso 1 1 calc R . .
H71C H -0.0673 0.5802 0.5484 0.077 Uiso 1 1 calc R . .
F4 F 0.3913(3) 0.89044(18) 0.08932(18) 0.0809(10) Uani 1 1 d . . .
F5 F 0.5218(4) 0.8765(2) 0.14856(14) 0.0831(15) Uani 1 1 d . . .
F6 F 0.5074(4) 0.94825(14) 0.1151(2) 0.0968(19) Uani 1 1 d . . .
N1 N 1.0931(3) 0.35573(12) 0.62927(14) 0.0184(7) Uani 1 1 d . . .
N2 N 0.8377(3) 0.40827(13) 0.61266(14) 0.0195(7) Uani 1 1 d . . .
N3 N 0.6329(3) 0.27826(13) 0.63416(14) 0.0194(7) Uani 1 1 d . . .
N4 N 0.6566(3) 0.27435(13) 0.78093(15) 0.0205(8) Uani 1 1 d . . .
N5 N 0.9980(3) 0.23022(14) 0.79733(14) 0.0215(8) Uani 1 1 d . . .
N6 N 1.1290(3) 0.33661(15) 0.79322(16) 0.0285(9) Uani 1 1 d . . .
O1 O 0.8670(2) 0.35040(10) 0.73503(11) 0.0160(6) Uani 1 1 d . . .
O2 O 1.0001(2) 0.41988(11) 0.70547(12) 0.0234(7) Uani 1 1 d . . .
O3 O 0.8383(2) 0.31637(10) 0.63742(11) 0.0157(6) Uani 1 1 d . . .
O4 O 0.8326(2) 0.25043(10) 0.73102(11) 0.0156(6) Uani 1 1 d . . .
O5 O 1.0424(2) 0.30005(10) 0.70610(11) 0.0169(6) Uani 1 1 d . . .
O6 O 0.6986(3) 0.42704(12) 0.70820(13) 0.0304(8) Uani 1 1 d . . .
O7 O 0.5857(3) 0.36038(11) 0.70348(13) 0.0251(7) Uani 1 1 d . . .
O8 O 0.8930(3) 0.39052(13) 0.84195(14) 0.0385(9) Uani 1 1 d . . .
O9 O 0.8924(3) 0.30837(12) 0.83604(12) 0.0249(7) Uani 1 1 d . . .
O10 O 0.8420(3) 0.52020(13) 0.72806(15) 0.0376(9) Uani 1 1 d . . .
O11 O 0.9885(3) 0.49357(13) 0.81242(16) 0.0432(10) Uani 1 1 d . . .
O12 O 0.7251(3) 0.47307(15) 0.81883(16) 0.0457(10) Uani 1 1 d . . .
O13 O 0.5224(3) 0.49182(15) 0.80318(17) 0.0474(10) Uani 1 1 d . . .
O15 O 0.5700(5) 0.8345(2) 0.0458(3) 0.136(4) Uani 1 1 d . . .
O16 O 0.7092(3) 0.89295(13) 0.08047(15) 0.0362(8) Uani 1 1 d . . .
O17 O 0.5684(4) 0.9151(3) 0.01455(18) 0.115(3) Uani 1 1 d . . .
O18 O 0.1614(4) 0.49200(15) 0.67605(18) 0.0511(11) Uani 1 1 d . . .
O19 O 0.0617(4) 0.55000(15) 0.59114(17) 0.0539(11) Uani 1 1 d . . .
S2 S 0.59837(11) 0.88329(5) 0.05627(5) 0.0350(3) Uani 1 1 d . . .
S1A S 0.6216(3) 0.49493(19) 0.83569(15) 0.0409(10) Uani 0.464(4) 1 d PD A 1
O14A O 0.6478(10) 0.5477(4) 0.8506(4) 0.074(4) Uani 0.464(4) 1 d PD A 1
C9A C 0.5852(9) 0.4618(4) 0.8914(5) 0.0477(13) Uani 0.464(4) 1 d PD A 1
F3A F 0.6673(9) 0.4615(4) 0.9285(3) 0.079(3) Uani 0.464(4) 1 d PD A 1
F1A F 0.5633(10) 0.4149(4) 0.8812(4) 0.103(4) Uani 0.464(4) 1 d PD A 1
F2A F 0.4824(7) 0.4752(4) 0.9085(4) 0.0809(10) Uani 0.464(4) 1 d PD A 1
S1B S 0.6134(2) 0.46908(12) 0.83623(13) 0.0314(7) Uani 0.536(4) 1 d PD A 2
O14B O 0.5894(6) 0.4199(3) 0.8523(3) 0.0362(8) Uani 0.536(4) 1 d PD A 2
C9B C 0.6212(8) 0.5068(4) 0.8937(4) 0.0477(13) Uani 0.536(4) 1 d PD A 2
F1B F 0.6460(7) 0.5513(4) 0.8815(4) 0.0809(10) Uani 0.536(4) 1 d PD A 2
F3B F 0.7097(7) 0.4919(4) 0.9257(3) 0.0809(10) Uani 0.536(4) 1 d PD A 2
F2B F 0.5227(4) 0.4991(2) 0.91719(19) 0.0809(10) Uani 0.536(4) 1 d PD A 2
C72A C 0.2536(4) 0.2396(2) 0.43309(19) 0.121(4) Uani 0.646(8) 1 d PR B 3
C73A C 0.2801(4) 0.1952(2) 0.46887(19) 0.138(5) Uani 0.646(8) 1 d PRU B 3
C74A C 0.4017(4) 0.1748(2) 0.46502(19) 0.081(3) Uani 0.646(8) 1 d PRU B 3
C75A C 0.4294(4) 0.1304(2) 0.50065(19) 0.130(8) Uani 0.646(8) 1 d PR B 3
C76A C 0.5511(4) 0.1103(2) 0.49642(19) 0.224(14) Uani 0.646(8) 1 d PR B 3
C72B C 0.2646(4) 0.2348(2) 0.43096(19) 0.121(4) Uani 0.354(8) 1 d PR B 4
C73B C 0.2819(4) 0.1892(2) 0.46593(19) 0.138(5) Uani 0.354(8) 1 d PR B 4
C74B C 0.1728(4) 0.1735(2) 0.49165(19) 0.081(3) Uani 0.354(8) 1 d PRU B 4
C75B C 0.1889(4) 0.1279(2) 0.52678(19) 0.143(12) Uani 0.354(8) 1 d PRU B 4
C76B C 0.0793(4) 0.1126(2) 0.55222(19) 0.224(14) Uani 0.354(8) 1 d PR B 4
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'
F F 0.0171 0.0103 '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'
Ca Ca 0.2262 0.3064 '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'
S S 0.1246 0.1234 '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
O6 Ca1 O8 126.56(13) . .
O6 Ca1 O2 98.51(12) . .
O8 Ca1 O2 111.92(12) . .
O6 Ca1 O12 83.20(14) . .
O8 Ca1 O12 79.37(14) . .
O2 Ca1 O12 163.21(13) . .
O6 Ca1 O1 76.64(11) . .
O8 Ca1 O1 77.56(11) . .
O2 Ca1 O1 65.66(10) . .
O12 Ca1 O1 130.52(12) . .
O6 Ca1 O11 144.60(13) . .
O8 Ca1 O11 80.61(14) . .
O2 Ca1 O11 89.15(12) . .
O12 Ca1 O11 80.27(14) . .
O1 Ca1 O11 136.66(12) . .
O6 Ca1 O10 78.60(12) . .
O8 Ca1 O10 142.87(13) . .
O2 Ca1 O10 86.67(12) . .
O12 Ca1 O10 77.25(13) . .
O1 Ca1 O10 139.11(12) . .
O11 Ca1 O10 67.33(13) . .
O6 Ca1 Mn1 75.07(9) . .
O8 Ca1 Mn1 106.82(9) . .
O2 Ca1 Mn1 34.42(8) . .
O12 Ca1 Mn1 156.66(11) . .
O1 Ca1 Mn1 35.81(7) . .
O11 Ca1 Mn1 122.66(10) . .
O10 Ca1 Mn1 106.09(9) . .
O6 Ca1 Mn3 98.87(9) . .
O8 Ca1 Mn3 57.72(9) . .
O2 Ca1 Mn3 68.47(8) . .
O12 Ca1 Mn3 127.97(11) . .
O1 Ca1 Mn3 23.29(7) . .
O11 Ca1 Mn3 115.98(9) . .
O10 Ca1 Mn3 154.50(9) . .
Mn1 Ca1 Mn3 49.638(19) . .
O2 Mn1 O3 163.56(13) . .
O2 Mn1 O1 84.95(13) . .
O3 Mn1 O1 88.43(12) . .
O2 Mn1 N1 90.71(13) . .
O3 Mn1 N1 103.07(13) . .
O1 Mn1 N1 145.89(13) . .
O2 Mn1 N2 92.55(14) . .
O3 Mn1 N2 76.78(13) . .
O1 Mn1 N2 115.57(13) . .
N1 Mn1 N2 98.39(13) . .
O2 Mn1 O5 104.41(12) . .
O3 Mn1 O5 88.59(11) . .
O1 Mn1 O5 76.61(11) . .
N1 Mn1 O5 71.77(12) . .
N2 Mn1 O5 160.24(13) . .
O2 Mn1 Mn3 94.19(10) . .
O3 Mn1 Mn3 89.38(8) . .
O1 Mn1 Mn3 36.66(8) . .
N1 Mn1 Mn3 110.48(10) . .
N2 Mn1 Mn3 150.22(9) . .
O5 Mn1 Mn3 39.98(7) . .
O2 Mn1 Mn2 122.56(9) . .
O3 Mn1 Mn2 47.06(8) . .
O1 Mn1 Mn2 42.32(9) . .
N1 Mn1 Mn2 144.39(10) . .
N2 Mn1 Mn2 92.85(9) . .
O5 Mn1 Mn2 86.57(7) . .
Mn3 Mn1 Mn2 59.34(2) . .
O2 Mn1 Ca1 45.20(9) . .
O3 Mn1 Ca1 121.37(9) . .
O1 Mn1 Ca1 46.33(8) . .
N1 Mn1 Ca1 135.52(10) . .
N2 Mn1 Ca1 90.54(10) . .
O5 Mn1 Ca1 108.56(8) . .
Mn3 Mn1 Ca1 74.19(2) . .
Mn2 Mn1 Ca1 77.60(2) . .
O4 Mn2 O7 162.17(12) . .
O4 Mn2 O1 80.00(11) . .
O7 Mn2 O1 102.48(12) . .
O4 Mn2 N3 104.04(12) . .
O7 Mn2 N3 84.80(13) . .
O1 Mn2 N3 142.79(12) . .
O4 Mn2 N4 71.83(11) . .
O7 Mn2 N4 90.46(12) . .
O1 Mn2 N4 102.41(12) . .
N3 Mn2 N4 114.10(13) . .
O4 Mn2 O3 85.53(10) . .
O7 Mn2 O3 112.19(11) . .
O1 Mn2 O3 73.26(10) . .
N3 Mn2 O3 70.28(11) . .
N4 Mn2 O3 157.35(11) . .
O4 Mn2 Mn3 43.64(8) . .
O7 Mn2 Mn3 133.98(9) . .
O1 Mn2 Mn3 37.02(7) . .
N3 Mn2 Mn3 139.22(9) . .
N4 Mn2 Mn3 82.61(9) . .
O3 Mn2 Mn3 81.21(7) . .
O4 Mn2 Mn1 86.56(8) . .
O7 Mn2 Mn1 106.21(9) . .
O1 Mn2 Mn1 37.20(7) . .
N3 Mn2 Mn1 105.61(9) . .
N4 Mn2 Mn1 138.13(10) . .
O3 Mn2 Mn1 36.79(7) . .
Mn3 Mn2 Mn1 58.01(2) . .
O1 Mn3 O5 86.79(12) . .
O1 Mn3 O9 95.45(12) . .
O5 Mn3 O9 166.82(13) . .
O1 Mn3 N5 160.53(14) . .
O5 Mn3 N5 99.92(13) . .
O9 Mn3 N5 82.20(13) . .
O1 Mn3 O4 86.74(12) . .
O5 Mn3 O4 91.53(12) . .
O9 Mn3 O4 101.55(12) . .
N5 Mn3 O4 74.90(13) . .
O1 Mn3 N6 104.76(14) . .
O5 Mn3 N6 74.06(13) . .
O9 Mn3 N6 92.83(14) . .
N5 Mn3 N6 94.67(15) . .
O4 Mn3 N6 160.73(13) . .
O1 Mn3 Mn1 38.49(8) . .
O5 Mn3 Mn1 48.34(8) . .
O9 Mn3 Mn1 132.18(9) . .
N5 Mn3 Mn1 145.14(10) . .
O4 Mn3 Mn1 90.03(8) . .
N6 Mn3 Mn1 89.72(10) . .
O1 Mn3 Mn2 44.35(9) . .
O5 Mn3 Mn2 95.27(9) . .
O9 Mn3 Mn2 95.38(10) . .
N5 Mn3 Mn2 116.41(11) . .
O4 Mn3 Mn2 43.15(7) . .
N6 Mn3 Mn2 148.63(11) . .
Mn1 Mn3 Mn2 62.65(2) . .
O1 Mn3 Ca1 30.63(9) . .
O5 Mn3 Ca1 99.15(9) . .
O9 Mn3 Ca1 77.05(9) . .
N5 Mn3 Ca1 158.62(10) . .
O4 Mn3 Ca1 114.16(8) . .
N6 Mn3 Ca1 81.37(10) . .
Mn1 Mn3 Ca1 56.17(2) . .
Mn2 Mn3 Ca1 71.14(2) . .
O6 C1 O7 124.4(4) . .
O6 C1 C2 117.1(4) . .
O7 C1 C2 118.6(4) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O8 C3 O9 125.4(4) . .
O8 C3 C4 119.2(5) . .
O9 C3 C4 115.4(4) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
O10 C5 H5A 109.5 . .
O10 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
O10 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 O10 118.3(7) . .
C7 C6 H6A 107.7 . .
O10 C6 H6A 107.7 . .
C7 C6 H6B 107.7 . .
O10 C6 H6B 107.7 . .
H6A C6 H6B 107.1 . .
C6 C7 O11 110.8(7) . .
C6 C7 H7A 109.5 . .
O11 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
O11 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
O11 C8 H8A 109.5 . .
O11 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O11 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
F5 C10 F4 106.9(5) . .
F5 C10 F6 106.8(6) . .
F4 C10 F6 106.2(5) . .
F5 C10 S2 113.3(5) . .
F4 C10 S2 112.8(5) . .
F6 C10 S2 110.4(4) . .
C16 C11 C12 119.7(4) . .
C16 C11 C17 117.8(4) . .
C12 C11 C17 122.5(4) . .
C13 C12 C11 120.1(4) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C12 C13 C14 119.1(4) . .
C12 C13 C23 119.8(4) . .
C14 C13 C23 121.2(4) . .
C13 C14 C15 120.9(4) . .
C13 C14 H14 119.6 . .
C15 C14 H14 119.6 . .
C16 C15 C14 119.1(4) . .
C16 C15 C29 124.2(4) . .
C14 C15 C29 116.6(4) . .
C11 C16 C15 120.9(4) . .
C11 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C22 C17 C18 118.6(4) . .
C22 C17 C11 117.7(4) . .
C18 C17 C11 123.7(4) . .
C19 C18 C17 118.2(4) . .
C19 C18 C35 119.7(4) . .
C17 C18 C35 122.1(4) . .
C20 C19 C18 121.7(4) . .
C20 C19 H19 119.2 . .
C18 C19 H19 119.2 . .
C21 C20 C19 119.9(4) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C20 C21 C22 119.9(5) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C17 C22 C21 121.7(5) . .
C17 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C28 C23 C24 118.9(4) . .
C28 C23 C13 117.9(4) . .
C24 C23 C13 123.2(4) . .
C25 C24 C23 117.7(4) . .
C25 C24 C36 120.5(4) . .
C23 C24 C36 121.8(4) . .
C26 C25 C24 121.8(5) . .
C26 C25 H25 119.1 . .
C24 C25 H25 119.1 . .
C27 C26 C25 120.9(4) . .
C27 C26 H26 119.5 . .
C25 C26 H26 119.5 . .
C26 C27 C28 118.2(5) . .
C26 C27 H27 120.9 . .
C28 C27 H27 120.9 . .
C23 C28 C27 122.5(5) . .
C23 C28 H28 118.7 . .
C27 C28 H28 118.7 . .
C34 C29 C30 118.3(4) . .
C34 C29 C15 117.7(4) . .
C30 C29 C15 123.7(4) . .
C31 C30 C29 118.2(4) . .
C31 C30 C37 120.7(4) . .
C29 C30 C37 121.0(4) . .
C32 C31 C30 121.3(5) . .
C32 C31 H31 119.3 . .
C30 C31 H31 119.3 . .
C33 C32 C31 120.9(5) . .
C33 C32 H32 119.6 . .
C31 C32 H32 119.6 . .
C32 C33 C34 118.4(5) . .
C32 C33 H33 120.8 . .
C34 C33 H33 120.8 . .
C33 C34 C29 122.8(5) . .
C33 C34 H34 118.6 . .
C29 C34 H34 118.6 . .
O3 C35 C38 107.2(3) . .
O3 C35 C18 112.8(3) . .
C38 C35 C18 108.8(3) . .
O3 C35 C43 107.9(3) . .
C38 C35 C43 112.1(3) . .
C18 C35 C43 108.2(3) . .
O4 C36 C53 107.4(3) . .
O4 C36 C24 110.9(3) . .
C53 C36 C24 109.5(3) . .
O4 C36 C48 107.2(3) . .
C53 C36 C48 111.4(4) . .
C24 C36 C48 110.4(3) . .
O5 C37 C63 107.1(3) . .
O5 C37 C58 108.4(3) . .
C63 C37 C58 110.8(4) . .
O5 C37 C30 111.9(3) . .
C63 C37 C30 109.5(3) . .
C58 C37 C30 109.1(3) . .
N2 C38 C42 122.0(4) . .
N2 C38 C35 111.9(3) . .
C42 C38 C35 126.0(4) . .
N2 C39 C40 122.4(4) . .
N2 C39 H39 118.8 . .
C40 C39 H39 118.8 . .
C39 C40 C41 118.3(4) . .
C39 C40 H40 120.8 . .
C41 C40 H40 120.8 . .
C42 C41 C40 119.1(4) . .
C42 C41 H41 120.4 . .
C40 C41 H41 120.4 . .
C38 C42 C41 119.3(4) . .
C38 C42 H42 120.3 . .
C41 C42 H42 120.3 . .
N3 C43 C44 122.4(4) . .
N3 C43 C35 116.2(4) . .
C44 C43 C35 121.3(4) . .
C43 C44 C45 118.6(5) . .
C43 C44 H44 120.7 . .
C45 C44 H44 120.7 . .
C46 C45 C44 118.8(5) . .
C46 C45 H45 120.6 . .
C44 C45 H45 120.6 . .
C47 C46 C45 119.1(5) . .
C47 C46 H46 120.4 . .
C45 C46 H46 120.4 . .
N3 C47 C46 122.8(5) . .
N3 C47 H47 118.6 . .
C46 C47 H47 118.6 . .
N4 C48 C52 121.2(4) . .
N4 C48 C36 114.1(4) . .
C52 C48 C36 124.7(4) . .
N4 C49 C50 122.5(4) . .
N4 C49 H49 118.7 . .
C50 C49 H49 118.7 . .
C51 C50 C49 118.5(4) . .
C51 C50 H50 120.8 . .
C49 C50 H50 120.8 . .
C52 C51 C50 119.2(4) . .
C52 C51 H51 120.4 . .
C50 C51 H51 120.4 . .
C51 C52 C48 119.7(4) . .
C51 C52 H52 120.1 . .
C48 C52 H52 120.1 . .
N5 C53 C54 119.8(4) . .
N5 C53 C36 114.4(4) . .
C54 C53 C36 125.7(4) . .
C53 C54 C55 119.9(5) . .
C53 C54 H54 120.1 . .
C55 C54 H54 120.1 . .
C56 C55 C54 119.9(4) . .
C56 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C55 C56 C57 118.7(5) . .
C55 C56 H56 120.7 . .
C57 C56 H56 120.7 . .
N5 C57 C56 122.1(5) . .
N5 C57 H57 118.9 . .
C56 C57 H57 118.9 . .
N6 C58 C62 122.2(5) . .
N6 C58 C37 113.0(4) . .
C62 C58 C37 124.7(4) . .
N6 C59 C60 123.2(6) . .
N6 C59 H59 118.4 . .
C60 C59 H59 118.4 . .
C61 C60 C59 118.7(6) . .
C61 C60 H60 120.6 . .
C59 C60 H60 120.6 . .
C60 C61 C62 119.9(5) . .
C60 C61 H61 120.1 . .
C62 C61 H61 120.1 . .
C61 C62 C58 118.2(5) . .
C61 C62 H62 120.9 . .
C58 C62 H62 120.9 . .
N1 C63 C64 121.2(4) . .
N1 C63 C37 115.6(4) . .
C64 C63 C37 123.2(4) . .
C63 C64 C65 119.3(5) . .
C63 C64 H64 120.4 . .
C65 C64 H64 120.4 . .
C66 C65 C64 118.8(4) . .
C66 C65 H65 120.6 . .
C64 C65 H65 120.6 . .
C67 C66 C65 119.3(5) . .
C67 C66 H66 120.4 . .
C65 C66 H66 120.4 . .
N1 C67 C66 122.4(4) . .
N1 C67 H67 118.8 . .
C66 C67 H67 118.8 . .
O18 C68 H68A 109.5 . .
O18 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
O18 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
O18 C69 C70 109.3(5) . .
O18 C69 H69A 109.8 . .
C70 C69 H69A 109.8 . .
O18 C69 H69B 109.8 . .
C70 C69 H69B 109.8 . .
H69A C69 H69B 108.3 . .
O19 C70 C69 109.3(6) . .
O19 C70 H70A 109.8 . .
C69 C70 H70A 109.8 . .
O19 C70 H70B 109.8 . .
C69 C70 H70B 109.8 . .
H70A C70 H70B 108.3 . .
O19 C71 H71A 109.5 . .
O19 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
O19 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C67 N1 C63 118.9(4) . .
C67 N1 Mn1 123.5(3) . .
C63 N1 Mn1 117.5(3) . .
C38 N2 C39 118.7(4) . .
C38 N2 Mn1 112.2(3) . .
C39 N2 Mn1 126.0(3) . .
C43 N3 C47 118.3(4) . .
C43 N3 Mn2 118.6(3) . .
C47 N3 Mn2 122.7(3) . .
C49 N4 C48 118.9(4) . .
C49 N4 Mn2 123.4(3) . .
C48 N4 Mn2 116.6(3) . .
C57 N5 C53 119.6(4) . .
C57 N5 Mn3 125.0(3) . .
C53 N5 Mn3 115.3(3) . .
C59 N6 C58 117.7(4) . .
C59 N6 Mn3 129.1(4) . .
C58 N6 Mn3 111.6(3) . .
Mn3 O1 Mn1 104.84(13) . .
Mn3 O1 Mn2 98.63(12) . .
Mn1 O1 Mn2 100.48(12) . .
Mn3 O1 Ca1 126.08(14) . .
Mn1 O1 Ca1 97.86(11) . .
Mn2 O1 Ca1 124.53(12) . .
Mn1 O2 Ca1 100.37(13) . .
C35 O3 Mn1 122.5(2) . .
C35 O3 Mn2 112.8(2) . .
Mn1 O3 Mn2 96.16(12) . .
C36 O4 Mn2 123.4(2) . .
C36 O4 Mn3 112.6(2) . .
Mn2 O4 Mn3 93.22(11) . .
C37 O5 Mn3 125.3(3) . .
C37 O5 Mn1 113.3(2) . .
Mn3 O5 Mn1 91.68(11) . .
C1 O6 Ca1 146.1(3) . .
C1 O7 Mn2 122.8(3) . .
C3 O8 Ca1 137.4(3) . .
C3 O9 Mn3 127.0(3) . .
C6 O10 C5 115.5(5) . .
C6 O10 Ca1 111.3(4) . .
C5 O10 Ca1 122.6(3) . .
C8 O11 C7 109.2(6) . .
C8 O11 Ca1 120.8(4) . .
C7 O11 Ca1 113.2(4) . .
S1B O12 S1A 28.67(16) . .
S1B O12 Ca1 142.9(3) . .
S1A O12 Ca1 160.9(3) . .
S1A O13 S1B 28.63(18) . .
C69 O18 C68 110.7(5) . .
C70 O19 C71 111.9(5) . .
O15 S2 O17 113.0(5) . .
O15 S2 O16 117.4(4) . .
O17 S2 O16 113.4(3) . .
O15 S2 C10 102.4(3) . .
O17 S2 C10 104.1(4) . .
O16 S2 C10 104.5(3) . .
O13 S1A O12 118.6(4) . .
O13 S1A O14A 111.1(6) . .
O12 S1A O14A 107.8(5) . .
O13 S1A C9A 102.9(5) . .
O12 S1A C9A 106.7(5) . .
O14A S1A C9A 109.2(6) . .
F3A C9A F1A 105.3(11) . .
F3A C9A F2A 112.6(10) . .
F1A C9A F2A 99.1(10) . .
F3A C9A S1A 113.1(8) . .
F1A C9A S1A 112.4(9) . .
F2A C9A S1A 113.2(9) . .
O12 S1B O14B 111.5(4) . .
O12 S1B O13 116.0(3) . .
O14B S1B O13 114.4(4) . .
O12 S1B C9B 102.7(4) . .
O14B S1B C9B 106.9(5) . .
O13 S1B C9B 103.8(4) . .
F1B C9B F3B 104.7(9) . .
F1B C9B F2B 117.9(9) . .
F3B C9B F2B 108.9(8) . .
F1B C9B S1B 109.4(8) . .
F3B C9B S1B 109.4(7) . .
F2B C9B S1B 106.4(6) . .
C72A C73A C74A 113.3 . .
C73A C74A C75A 113.8 . .
C76A C75A C74A 113.3 . .
C72B C73B C74B 113.3 . .
C73B C74B C75B 113.8 . .
C76B C75B C74B 113.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ca1 O6 2.292(4) .
Ca1 O8 2.322(4) .
Ca1 O2 2.368(3) .
Ca1 O12 2.384(4) .
Ca1 O1 2.397(3) .
Ca1 O11 2.486(4) .
Ca1 O10 2.514(4) .
Ca1 Mn1 3.2827(11) .
Ca1 Mn3 3.8022(11) .
Mn1 O2 1.887(3) .
Mn1 O3 1.900(3) .
Mn1 O1 1.939(3) .
Mn1 N1 2.156(4) .
Mn1 N2 2.211(4) .
Mn1 O5 2.250(3) .
Mn1 Mn3 3.0111(9) .
Mn1 Mn2 3.1536(9) .
Mn2 O4 2.092(3) .
Mn2 O7 2.129(3) .
Mn2 O1 2.159(3) .
Mn2 N3 2.205(4) .
Mn2 N4 2.290(4) .
Mn2 O3 2.322(3) .
Mn2 Mn3 3.0541(9) .
Mn3 O1 1.860(3) .
Mn3 O5 1.936(3) .
Mn3 O9 1.971(3) .
Mn3 N5 2.089(4) .
Mn3 O4 2.111(3) .
Mn3 N6 2.341(4) .
C1 O6 1.260(5) .
C1 O7 1.263(5) .
C1 C2 1.519(6) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 O8 1.225(6) .
C3 O9 1.279(6) .
C3 C4 1.513(7) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 O10 1.424(6) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.354(11) .
C6 O10 1.390(8) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 O11 1.448(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 O11 1.419(8) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C10 F5 1.300(8) .
C10 F4 1.339(7) .
C10 F6 1.345(7) .
C10 S2 1.794(6) .
C11 C16 1.375(6) .
C11 C12 1.403(6) .
C11 C17 1.492(6) .
C12 C13 1.387(6) .
C12 H12 0.9500 .
C13 C14 1.389(6) .
C13 C23 1.486(6) .
C14 C15 1.394(6) .
C14 H14 0.9500 .
C15 C16 1.379(6) .
C15 C29 1.490(6) .
C16 H16 0.9500 .
C17 C22 1.383(6) .
C17 C18 1.412(6) .
C18 C19 1.395(6) .
C18 C35 1.552(6) .
C19 C20 1.381(6) .
C19 H19 0.9500 .
C20 C21 1.354(7) .
C20 H20 0.9500 .
C21 C22 1.387(7) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C28 1.382(6) .
C23 C24 1.431(6) .
C24 C25 1.403(6) .
C24 C36 1.551(6) .
C25 C26 1.383(7) .
C25 H25 0.9500 .
C26 C27 1.375(8) .
C26 H26 0.9500 .
C27 C28 1.405(7) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C34 1.398(6) .
C29 C30 1.408(7) .
C30 C31 1.395(6) .
C30 C37 1.561(6) .
C31 C32 1.384(7) .
C31 H31 0.9500 .
C32 C33 1.365(8) .
C32 H32 0.9500 .
C33 C34 1.375(7) .
C33 H33 0.9500 .
C34 H34 0.9500 .
C35 O3 1.406(5) .
C35 C38 1.537(6) .
C35 C43 1.552(6) .
C36 O4 1.386(5) .
C36 C53 1.531(6) .
C36 C48 1.564(6) .
C37 O5 1.390(5) .
C37 C63 1.549(6) .
C37 C58 1.551(6) .
C38 N2 1.348(5) .
C38 C42 1.377(6) .
C39 N2 1.349(5) .
C39 C40 1.388(6) .
C39 H39 0.9500 .
C40 C41 1.393(7) .
C40 H40 0.9500 .
C41 C42 1.388(7) .
C41 H41 0.9500 .
C42 H42 0.9500 .
C43 N3 1.338(5) .
C43 C44 1.386(6) .
C44 C45 1.400(7) .
C44 H44 0.9500 .
C45 C46 1.381(8) .
C45 H45 0.9500 .
C46 C47 1.370(7) .
C46 H46 0.9500 .
C47 N3 1.350(5) .
C47 H47 0.9500 .
C48 N4 1.343(5) .
C48 C52 1.384(6) .
C49 N4 1.341(6) .
C49 C50 1.385(7) .
C49 H49 0.9500 .
C50 C51 1.378(7) .
C50 H50 0.9500 .
C51 C52 1.377(7) .
C51 H51 0.9500 .
C52 H52 0.9500 .
C53 N5 1.362(6) .
C53 C54 1.380(6) .
C54 C55 1.381(7) .
C54 H54 0.9500 .
C55 C56 1.368(7) .
C55 H55 0.9500 .
C56 C57 1.370(7) .
C56 H56 0.9500 .
C57 N5 1.349(6) .
C57 H57 0.9500 .
C58 N6 1.346(6) .
C58 C62 1.396(6) .
C59 N6 1.338(7) .
C59 C60 1.383(8) .
C59 H59 0.9500 .
C60 C61 1.357(9) .
C60 H60 0.9500 .
C61 C62 1.386(8) .
C61 H61 0.9500 .
C62 H62 0.9500 .
C63 N1 1.359(5) .
C63 C64 1.385(6) .
C64 C65 1.397(7) .
C64 H64 0.9500 .
C65 C66 1.379(7) .
C65 H65 0.9500 .
C66 C67 1.377(6) .
C66 H66 0.9500 .
C67 N1 1.343(6) .
C67 H67 0.9500 .
C68 O18 1.419(8) .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 O18 1.392(7) .
C69 C70 1.525(10) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 O19 1.389(7) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 O19 1.428(7) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
O12 S1B 1.410(4) .
O12 S1A 1.438(5) .
O13 S1A 1.387(5) .
O13 S1B 1.454(5) .
O15 S2 1.382(5) .
O16 S2 1.424(4) .
O17 S2 1.403(6) .
S1A O14A 1.504(12) .
S1A C9A 1.765(12) .
C9A F3A 1.311(11) .
C9A F1A 1.316(12) .
C9A F2A 1.355(10) .
S1B O14B 1.425(8) .
S1B C9B 1.794(11) .
C9B F1B 1.280(10) .
C9B F3B 1.342(10) .
C9B F2B 1.349(9) .
C72A C73A 1.5311 .
C73A C74A 1.5331 .
C74A C75A 1.5331 .
C75A C76A 1.5311 .
C72B C73B 1.5311 .
C73B C74B 1.5331 .
C74B C75B 1.5331 .
C75B C76B 1.5311 .
