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#$Date: 2024-08-06 04:18:01 +0300 (Tue, 06 Aug 2024) $
#$Revision: 293961 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/22/1572289.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_1572289
loop_
_publ_author_name
'Sugiyama, Junya'
'Umemoto, Yusuke'
'Sato, Sota'
'Yoneda, Ko'
'Koikawa, Masayuki'
_publ_section_title
;
 Crystal Structures, Magnetic Properties, and Redox Behaviors of
 Carboxylato-Bridged Mn(II) Complexes with Ditopic Ligands Featuring
 N3-Coordination Sites
;
_journal_issue                   4
_journal_name_full               Chemistry
_journal_page_first              601
_journal_page_last               617
_journal_paper_doi               10.3390/chemistry6040036
_journal_volume                  6
_journal_year                    2024
_chemical_formula_moiety
'C74 H92 Mn4 N12 O14, C78 H94 Mn4 N12 O16, 6(F6 P), 12(H2 O)'
_chemical_formula_sum            'C152 H210 F36 Mn8 N24 O42 P6'
_chemical_formula_weight         4354.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-15
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.229(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.719(5)
_cell_length_b                   20.878(5)
_cell_length_c                   18.209(4)
_cell_measurement_reflns_used    23808
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     9323(4)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      113.00
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device
;
AFC11 (Right): Eulerian 3 circle
;
_diffrn_measurement_device_type
;
Rigaku Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            74634
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         3.019
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       prism
_exptl_crystal_F_000             4480
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.292
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.00203(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         21041
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0581
_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)+(0.0796P)²+4.9136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15473
_reflns_number_total             21041
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Complex3.cif
_cod_data_source_block           mn4tpxn
_cod_database_code               1572289
_shelx_shelxl_version_number     2016/6
_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_max   0.874
_shelx_estimated_absorpt_t_min   0.678
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 Mn2-H7
 2.756106 with sigma of 0.02
 C37-H7
 1.906825 with sigma of 0.02
 Mn1-H3A \\sim Mn1-H3B
 with sigma of 0.02
 P4-F14 \\sim P4-F14A
 with sigma of 0.02
 P4-F15 \\sim P4-F15A
 with sigma of 0.02
 P4-F16 \\sim P4-F16A
 with sigma of 0.02
 P4-F17 \\sim P4-F17A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 F2, F3, F4, F5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(F14A)=Sof(F15A)=Sof(F16A)=Sof(F17A)=1-FVAR(1)
 Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=FVAR(1)
5.a Free rotating group:
 O3(H3A,H3B), O16(H16A,H16B), O17(H17A,H17B), O18(H18A,H18B), O19(H19A,H19B),
 O20(H20C,H20D), O21(H21A,H21B)
5.b Rotating group:
 O4(H4A,H4B), O12(H12A,H12B)
5.c Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12C,H12D), C13(H13A,H13B), C20(H20A,H20B), C26(H26A,H26B),
 C32(H32A,H32B), C43(H43A,H43B), C49(H49A,H49B), C50(H50A,H50B), C57(H57A,H57B),
  C63(H63A,H63B), C69(H69A,H69B)
5.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7A), C8(H8), C9(H9), C10(H10), C15(H15A),
 C16(H16), C17(H17), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C27(H27),
  C28(H28), C29(H29), C30(H30), C38(H38), C39(H39), C40(H40), C41(H41),
 C44(H44), C45(H45), C46(H46), C47(H47), C52(H52), C53(H53), C54(H54), C55(H55),
  C58(H58), C59(H59), C60(H60), C61(H61), C64(H64), C65(H65), C66(H66), C67(H67)
5.e Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C71(H71A,H71B,
 H71C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C)
5.f Idealised tetrahedral OH refined as rotating group:
 O15(H15)
;
_olex2_submission_original_sample_id mn4tpxn
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.17934(2) 0.56820(2) 0.70493(2) 0.01910(11) Uani 1 1 d D . . . .
Mn2 Mn -0.03593(2) 0.57921(2) 0.71374(3) 0.02289(12) Uani 1 1 d D . . . .
O1 O 0.12290(8) 0.64243(10) 0.71136(12) 0.0243(5) Uani 1 1 d . . . . .
O2 O 0.04521(8) 0.61368(10) 0.75137(13) 0.0291(5) Uani 1 1 d . . . . .
O3 O 0.19633(10) 0.59721(12) 0.59501(12) 0.0328(5) Uani 1 1 d G . . . .
H3A H 0.215025 0.575570 0.567779 0.049 Uiso 1 1 d DG U . . .
H3B H 0.173887 0.617922 0.564764 0.049 Uiso 1 1 d DG U . . .
O4 O 0.11247(9) 0.50290(12) 0.66495(13) 0.0340(5) Uani 1 1 d . . . . .
H4A H 0.084845 0.524400 0.645157 0.051 Uiso 1 1 d R U . . .
H4B H 0.121545 0.480161 0.629153 0.051 Uiso 1 1 d R U . . .
O5 O 0.00668(11) 0.54121(14) 0.62143(15) 0.0454(7) Uani 1 1 d . . . . .
O6 O -0.04197(12) 0.62624(14) 0.5864(2) 0.0600(9) Uani 1 1 d . . . . .
O7 O -0.11645(10) 0.53946(12) 0.66529(14) 0.0359(6) Uani 1 1 d D . . . .
H7 H -0.1332(11) 0.5600(11) 0.6284(15) 0.054 Uiso 1 1 d D U . . .
N1 N 0.24444(10) 0.63515(12) 0.76042(14) 0.0216(5) Uani 1 1 d . . . . .
N2 N 0.23143(10) 0.47731(12) 0.71799(14) 0.0218(5) Uani 1 1 d . . . . .
N3 N 0.18960(9) 0.54463(11) 0.83199(13) 0.0182(5) Uani 1 1 d . . . . .
N4 N 0.01300(10) 0.52057(12) 1.23728(15) 0.0244(5) Uani 1 1 d . . . . .
N5 N 0.07949(10) 0.32625(13) 1.25919(16) 0.0275(6) Uani 1 1 d . . . . .
N6 N 0.05092(9) 0.42158(11) 1.15860(13) 0.0192(5) Uani 1 1 d . . . . .
C1 C 0.28079(12) 0.66804(15) 0.72668(18) 0.0258(6) Uani 1 1 d . . . . .
H1 H 0.281571 0.661737 0.675157 0.031 Uiso 1 1 calc R U . . .
C2 C 0.31733(14) 0.71091(17) 0.7639(2) 0.0349(8) Uani 1 1 d . . . . .
H2 H 0.342324 0.733957 0.738369 0.042 Uiso 1 1 calc R U . . .
C3 C 0.31658(14) 0.71942(18) 0.8393(2) 0.0391(9) Uani 1 1 d . . . . .
H3 H 0.341266 0.748257 0.866411 0.047 Uiso 1 1 calc R U . . .
C4 C 0.27907(13) 0.68503(16) 0.87478(19) 0.0317(7) Uani 1 1 d . . . . .
H4 H 0.277994 0.689758 0.926463 0.038 Uiso 1 1 calc R U . . .
C5 C 0.24345(12) 0.64391(14) 0.83345(17) 0.0221(6) Uani 1 1 d . . . . .
C6 C 0.20027(12) 0.60734(13) 0.86845(16) 0.0210(6) Uani 1 1 d . . . . .
H6A H 0.212672 0.600791 0.921759 0.025 Uiso 1 1 calc R U . . .
H6B H 0.166143 0.632656 0.863957 0.025 Uiso 1 1 calc R U . . .
C7 C 0.24047(13) 0.43870(15) 0.66144(18) 0.0286(7) Uani 1 1 d . . . . .
H7A H 0.234073 0.455030 0.612413 0.034 Uiso 1 1 calc R U . . .
C8 C 0.25870(13) 0.37622(16) 0.6718(2) 0.0319(7) Uani 1 1 d . . . . .
H8 H 0.265667 0.350586 0.630968 0.038 Uiso 1 1 calc R U . . .
C9 C 0.26650(13) 0.35206(15) 0.7429(2) 0.0310(7) Uani 1 1 d . . . . .
H9 H 0.277941 0.308966 0.751466 0.037 Uiso 1 1 calc R U . . .
C10 C 0.25754(11) 0.39116(14) 0.80198(18) 0.0243(6) Uani 1 1 d . . . . .
H10 H 0.262457 0.375217 0.851234 0.029 Uiso 1 1 calc R U . . .
C11 C 0.24113(11) 0.45438(14) 0.78735(17) 0.0211(6) Uani 1 1 d . . . . .
C12 C 0.23650(11) 0.50109(14) 0.84931(16) 0.0207(6) Uani 1 1 d . . . . .
H12C H 0.232365 0.477105 0.895174 0.025 Uiso 1 1 calc R U . . .
H12D H 0.270431 0.526627 0.858312 0.025 Uiso 1 1 calc R U . . .
C13 C 0.13819(11) 0.51458(14) 0.84845(16) 0.0198(6) Uani 1 1 d . . . . .
H13A H 0.132661 0.474748 0.818952 0.024 Uiso 1 1 calc R U . . .
H13B H 0.107777 0.543857 0.830960 0.024 Uiso 1 1 calc R U . . .
C14 C 0.13403(11) 0.49804(14) 0.92859(16) 0.0189(6) Uani 1 1 d . . . . .
C15 C 0.14022(11) 0.43442(14) 0.95309(17) 0.0211(6) Uani 1 1 d . . . . .
H15A H 0.149817 0.402384 0.920003 0.025 Uiso 1 1 calc R U . . .
C16 C 0.13255(11) 0.41734(14) 1.02507(16) 0.0202(6) Uani 1 1 d . . . . .
H16 H 0.137237 0.373992 1.040442 0.024 Uiso 1 1 calc R U . . .
C17 C 0.12138(11) 0.54427(14) 0.97875(17) 0.0207(6) Uani 1 1 d . . . . .
H17 H 0.117835 0.587822 0.963804 0.025 Uiso 1 1 calc R U . . .
C18 C 0.11388(11) 0.52718(13) 1.05076(16) 0.0201(6) Uani 1 1 d . . . . .
H18 H 0.105752 0.559564 1.084350 0.024 Uiso 1 1 calc R U . . .
C19 C 0.11803(11) 0.46331(14) 1.07488(16) 0.0193(6) Uani 1 1 d . . . . .
C20 C 0.10685(11) 0.44636(13) 1.15214(16) 0.0198(6) Uani 1 1 d . . . . .
H20A H 0.133673 0.413618 1.172287 0.024 Uiso 1 1 calc R U . . .
H20B H 0.113101 0.484982 1.183601 0.024 Uiso 1 1 calc R U . . .
C21 C 0.00737(13) 0.57399(16) 1.2774(2) 0.0321(7) Uani 1 1 d . . . . .
H21 H 0.012994 0.571148 1.329868 0.039 Uiso 1 1 calc R U . . .
C22 C -0.00635(14) 0.63300(16) 1.2449(2) 0.0371(8) Uani 1 1 d . . . . .
H22 H -0.009618 0.669810 1.274690 0.045 Uiso 1 1 calc R U . . .
C23 C -0.01511(14) 0.63729(16) 1.1690(2) 0.0369(8) Uani 1 1 d . . . . .
H23 H -0.024911 0.677010 1.145602 0.044 Uiso 1 1 calc R U . . .
C24 C -0.00942(12) 0.58270(15) 1.1272(2) 0.0287(7) Uani 1 1 d . . . . .
H24 H -0.014817 0.584652 1.074654 0.034 Uiso 1 1 calc R U . . .
C25 C 0.00432(11) 0.52491(14) 1.16328(18) 0.0224(6) Uani 1 1 d . . . . .
C26 C 0.00779(12) 0.46302(14) 1.12133(17) 0.0222(6) Uani 1 1 d . . . . .
H26A H -0.027660 0.440445 1.117865 0.027 Uiso 1 1 calc R U . . .
H26B H 0.015592 0.472456 1.070431 0.027 Uiso 1 1 calc R U . . .
C27 C 0.10663(13) 0.28665(17) 1.3092(2) 0.0361(8) Uani 1 1 d . . . . .
H27 H 0.109659 0.297829 1.360082 0.043 Uiso 1 1 calc R U . . .
C28 C 0.13031(14) 0.23023(17) 1.2892(3) 0.0447(10) Uani 1 1 d . . . . .
H28 H 0.149266 0.203365 1.325949 0.054 Uiso 1 1 calc R U . . .
C29 C 0.12608(15) 0.21343(17) 1.2154(3) 0.0457(10) Uani 1 1 d . . . . .
H29 H 0.141626 0.174591 1.200748 0.055 Uiso 1 1 calc R U . . .
C30 C 0.09867(14) 0.25429(16) 1.1627(2) 0.0364(8) Uani 1 1 d . . . . .
H30 H 0.095737 0.244230 1.111474 0.044 Uiso 1 1 calc R U . . .
C31 C 0.07576(12) 0.31002(15) 1.1867(2) 0.0277(7) Uani 1 1 d . . . . .
C32 C 0.04323(12) 0.35502(14) 1.13293(17) 0.0237(6) Uani 1 1 d . . . . .
H32A H 0.055287 0.350601 1.083353 0.028 Uiso 1 1 calc R U . . .
H32B H 0.004068 0.343692 1.128763 0.028 Uiso 1 1 calc R U . . .
C33 C 0.07397(12) 0.65282(13) 0.72099(16) 0.0206(6) Uani 1 1 d . . . . .
C34 C 0.05056(13) 0.71678(15) 0.6969(2) 0.0324(8) Uani 1 1 d . . . . .
H34A H 0.058577 0.747723 0.737255 0.049 Uiso 1 1 calc R U . . .
H34B H 0.010983 0.712931 0.684131 0.049 Uiso 1 1 calc R U . . .
H34C H 0.066823 0.731515 0.653485 0.049 Uiso 1 1 calc R U . . .
C35 C -0.00725(16) 0.58408(18) 0.5735(2) 0.0400(9) Uani 1 1 d . . . . .
C36 C 0.0195(2) 0.5826(2) 0.5034(2) 0.0557(12) Uani 1 1 d . . . . .
H36A H -0.003375 0.558322 0.465317 0.084 Uiso 1 1 calc R U . . .
H36B H 0.055344 0.562141 0.513447 0.084 Uiso 1 1 calc R U . . .
H36C H 0.023937 0.626518 0.486021 0.084 Uiso 1 1 calc R U . . .
C37 C -0.13774(16) 0.47512(18) 0.6624(2) 0.0459(10) Uani 1 1 d D . . . .
H37A H -0.127821 0.453403 0.618278 0.069 Uiso 1 1 calc R U . . .
H37B H -0.177546 0.476550 0.660135 0.069 Uiso 1 1 calc R U . . .
H37C H -0.122349 0.451662 0.706768 0.069 Uiso 1 1 calc R U . . .
Mn3 Mn 0.31133(2) 0.54384(2) 0.28718(2) 0.01826(11) Uani 1 1 d . . . . .
Mn4 Mn 0.52777(2) 0.55154(2) 0.29368(2) 0.01963(11) Uani 1 1 d . . . . .
O8 O 0.37101(8) 0.61693(10) 0.29678(12) 0.0251(5) Uani 1 1 d . . . . .
O9 O 0.44849(8) 0.59087(10) 0.25407(12) 0.0232(4) Uani 1 1 d . . . . .
O10 O 0.28023(9) 0.53674(11) 0.39028(12) 0.0279(5) Uani 1 1 d . . . . .
O11 O 0.24904(9) 0.53476(11) 0.49803(12) 0.0298(5) Uani 1 1 d . . . . .
O12 O 0.37351(8) 0.47026(10) 0.31846(12) 0.0269(5) Uani 1 1 d . . . . .
H12A H 0.402008 0.487585 0.342038 0.040 Uiso 1 1 d R U . . .
H12B H 0.362288 0.444515 0.349806 0.040 Uiso 1 1 d R U . . .
O13 O 0.47621(9) 0.50324(10) 0.37521(12) 0.0267(5) Uani 1 1 d . . . . .
O14 O 0.51846(9) 0.59248(10) 0.41066(12) 0.0279(5) Uani 1 1 d . . . . .
O15 O 0.60653(9) 0.51143(11) 0.34384(13) 0.0304(5) Uani 1 1 d . . . . .
H15 H 0.618890 0.531869 0.382027 0.046 Uiso 1 1 calc R U . . .
N7 N 0.25228(10) 0.62074(11) 0.23683(14) 0.0211(5) Uani 1 1 d . . . . .
N8 N 0.25923(10) 0.45370(12) 0.25110(14) 0.0207(5) Uani 1 1 d . . . . .
N9 N 0.30696(9) 0.53589(11) 0.15730(13) 0.0174(5) Uani 1 1 d . . . . .
N10 N 0.49176(10) 0.54507(11) -0.23316(14) 0.0225(5) Uani 1 1 d . . . . .
N11 N 0.42449(9) 0.35177(12) -0.27953(14) 0.0214(5) Uani 1 1 d . . . . .
N12 N 0.45172(9) 0.43947(11) -0.16946(13) 0.0183(5) Uani 1 1 d . . . . .
C38 C 0.21568(12) 0.65279(15) 0.27159(18) 0.0257(6) Uani 1 1 d . . . . .
H38 H 0.211232 0.640905 0.320830 0.031 Uiso 1 1 calc R U . . .
C39 C 0.18419(13) 0.70240(16) 0.2386(2) 0.0312(7) Uani 1 1 d . . . . .
H39 H 0.159530 0.724842 0.265333 0.037 Uiso 1 1 calc R U . . .
C40 C 0.18926(14) 0.71872(17) 0.1661(2) 0.0367(8) Uani 1 1 d . . . . .
H40 H 0.167668 0.751980 0.141818 0.044 Uiso 1 1 calc R U . . .
C41 C 0.22647(13) 0.68558(15) 0.12950(19) 0.0292(7) Uani 1 1 d . . . . .
H41 H 0.230608 0.695741 0.079654 0.035 Uiso 1 1 calc R U . . .
C42 C 0.25759(12) 0.63746(14) 0.16641(17) 0.0221(6) Uani 1 1 d . . . . .
C43 C 0.30076(12) 0.60267(13) 0.13012(16) 0.0217(6) Uani 1 1 d . . . . .
H43A H 0.290531 0.602506 0.075777 0.026 Uiso 1 1 calc R U . . .
H43B H 0.335986 0.625438 0.141038 0.026 Uiso 1 1 calc R U . . .
C44 C 0.25074(12) 0.40592(15) 0.29774(17) 0.0252(6) Uani 1 1 d . . . . .
H44 H 0.253985 0.414965 0.349238 0.030 Uiso 1 1 calc R U . . .
C45 C 0.23743(12) 0.34382(15) 0.27425(18) 0.0262(7) Uani 1 1 d . . . . .
H45 H 0.231126 0.311454 0.308847 0.031 Uiso 1 1 calc R U . . .
C46 C 0.23357(12) 0.33022(14) 0.19926(18) 0.0258(6) Uani 1 1 d . . . . .
H46 H 0.225228 0.288111 0.181569 0.031 Uiso 1 1 calc R U . . .
C47 C 0.24215(11) 0.37943(13) 0.15023(17) 0.0211(6) Uani 1 1 d . . . . .
H47 H 0.240120 0.371290 0.098628 0.025 Uiso 1 1 calc R U . . .
C48 C 0.25370(11) 0.44046(13) 0.17800(16) 0.0181(6) Uani 1 1 d . . . . .
C49 C 0.25923(11) 0.49737(13) 0.12836(16) 0.0194(6) Uani 1 1 d . . . . .
H49A H 0.263294 0.482380 0.077764 0.023 Uiso 1 1 calc R U . . .
H49B H 0.225911 0.524032 0.125577 0.023 Uiso 1 1 calc R U . . .
C50 C 0.35858(11) 0.50539(14) 0.14163(15) 0.0186(6) Uani 1 1 d . . . . .
H50A H 0.361864 0.463283 0.166790 0.022 Uiso 1 1 calc R U . . .
H50B H 0.389391 0.532222 0.163852 0.022 Uiso 1 1 calc R U . . .
C51 C 0.36445(11) 0.49523(13) 0.06053(16) 0.0182(6) Uani 1 1 d . . . . .
C52 C 0.37846(11) 0.54575(14) 0.01641(17) 0.0214(6) Uani 1 1 d . . . . .
H52 H 0.382694 0.587640 0.036683 0.026 Uiso 1 1 calc R U . . .
C53 C 0.38628(11) 0.53537(14) -0.05684(16) 0.0208(6) Uani 1 1 d . . . . .
H53 H 0.395468 0.570448 -0.086107 0.025 Uiso 1 1 calc R U . . .
C54 C 0.35693(11) 0.43420(14) 0.02845(16) 0.0202(6) Uani 1 1 d . . . . .
H54 H 0.346176 0.399559 0.057187 0.024 Uiso 1 1 calc R U . . .
C55 C 0.36500(11) 0.42378(14) -0.04481(17) 0.0212(6) Uani 1 1 d . . . . .
H55 H 0.359698 0.382140 -0.065487 0.025 Uiso 1 1 calc R U . . .
C56 C 0.38086(11) 0.47397(14) -0.08847(16) 0.0193(6) Uani 1 1 d . . . . .
C57 C 0.39501(11) 0.46340(13) -0.16573(16) 0.0192(6) Uani 1 1 d . . . . .
H57A H 0.368884 0.432216 -0.191164 0.023 Uiso 1 1 calc R U . . .
H57B H 0.390203 0.504335 -0.193233 0.023 Uiso 1 1 calc R U . . .
C58 C 0.39808(12) 0.31620(15) -0.33358(18) 0.0260(6) Uani 1 1 d . . . . .
H58 H 0.395856 0.331362 -0.383062 0.031 Uiso 1 1 calc R U . . .
C59 C 0.37371(13) 0.25799(16) -0.3206(2) 0.0327(8) Uani 1 1 d . . . . .
H59 H 0.355707 0.233732 -0.360561 0.039 Uiso 1 1 calc R U . . .
C60 C 0.37605(13) 0.23592(15) -0.2488(2) 0.0330(8) Uani 1 1 d . . . . .
H60 H 0.359801 0.196197 -0.238557 0.040 Uiso 1 1 calc R U . . .
C61 C 0.40260(12) 0.27283(14) -0.19154(19) 0.0269(7) Uani 1 1 d . . . . .
H61 H 0.404465 0.259100 -0.141547 0.032 Uiso 1 1 calc R U . . .
C62 C 0.42635(11) 0.33034(14) -0.20929(17) 0.0213(6) Uani 1 1 d . . . . .
C63 C 0.45837(11) 0.37090(13) -0.15024(16) 0.0199(6) Uani 1 1 d . . . . .
H63A H 0.445266 0.362824 -0.101888 0.024 Uiso 1 1 calc R U . . .
H63B H 0.497446 0.359181 -0.145890 0.024 Uiso 1 1 calc R U . . .
C64 C 0.49564(13) 0.60196(15) -0.26666(19) 0.0276(7) Uani 1 1 d . . . . .
H64 H 0.492090 0.603191 -0.319199 0.033 Uiso 1 1 calc R U . . .
C65 C 0.50461(13) 0.65899(15) -0.2278(2) 0.0322(7) Uani 1 1 d . . . . .
H65 H 0.506641 0.698428 -0.253380 0.039 Uiso 1 1 calc R U . . .
C66 C 0.51054(14) 0.65736(15) -0.1514(2) 0.0330(7) Uani 1 1 d . . . . .
H66 H 0.516895 0.695636 -0.123393 0.040 Uiso 1 1 calc R U . . .
C67 C 0.50705(12) 0.59867(15) -0.11603(19) 0.0271(7) Uani 1 1 d . . . . .
H67 H 0.511253 0.596176 -0.063523 0.033 Uiso 1 1 calc R U . . .
C68 C 0.49730(11) 0.54364(14) -0.15891(17) 0.0213(6) Uani 1 1 d . . . . .
C69 C 0.49343(11) 0.47810(13) -0.12508(16) 0.0204(6) Uani 1 1 d . . . . .
H69A H 0.529188 0.456300 -0.122450 0.024 Uiso 1 1 calc R U . . .
H69B H 0.484005 0.482439 -0.074059 0.024 Uiso 1 1 calc R U . . .
C70 C 0.41970(11) 0.62866(13) 0.28671(16) 0.0203(6) Uani 1 1 d . . . . .
C71 C 0.44272(12) 0.69237(14) 0.31397(19) 0.0258(6) Uani 1 1 d . . . . .
H71A H 0.429422 0.725927 0.278600 0.039 Uiso 1 1 calc R U . . .
H71B H 0.482630 0.690759 0.318728 0.039 Uiso 1 1 calc R U . . .
H71C H 0.431087 0.701871 0.362301 0.039 Uiso 1 1 calc R U . . .
C72 C 0.48277(12) 0.55061(15) 0.41878(17) 0.0247(6) Uani 1 1 d . . . . .
C73 C 0.44666(14) 0.55837(17) 0.47851(19) 0.0339(8) Uani 1 1 d . . . . .
H73A H 0.416436 0.587224 0.461274 0.051 Uiso 1 1 calc R U . . .
H73B H 0.467825 0.576452 0.522798 0.051 Uiso 1 1 calc R U . . .
H73C H 0.432114 0.516507 0.490485 0.051 Uiso 1 1 calc R U . . .
C74 C 0.27116(12) 0.56413(15) 0.44804(17) 0.0234(6) Uani 1 1 d . . . . .
C75 C 0.28646(15) 0.63348(16) 0.4612(2) 0.0359(8) Uani 1 1 d . . . . .
H75A H 0.308926 0.647721 0.423613 0.054 Uiso 1 1 calc R U . . .
H75B H 0.307110 0.638205 0.510476 0.054 Uiso 1 1 calc R U . . .
H75C H 0.253303 0.659589 0.458016 0.054 Uiso 1 1 calc R U . . .
C76 C 0.63057(15) 0.44927(16) 0.3459(2) 0.0373(8) Uani 1 1 d . . . . .
H76A H 0.620781 0.427994 0.298132 0.056 Uiso 1 1 calc R U . . .
H76B H 0.617134 0.423885 0.385133 0.056 Uiso 1 1 calc R U . . .
H76C H 0.670319 0.453212 0.355964 0.056 Uiso 1 1 calc R U . . .
P1 P 0.40897(3) 0.75535(4) 0.56581(5) 0.02484(18) Uani 1 1 d . . . . .
F7 F 0.46765(9) 0.72895(12) 0.60081(13) 0.0516(6) Uani 1 1 d . . . . .
F8 F 0.37981(11) 0.70278(12) 0.60956(15) 0.0600(7) Uani 1 1 d . . . . .
F9 F 0.41001(9) 0.80369(12) 0.63402(13) 0.0491(6) Uani 1 1 d . . . . .
F10 F 0.43901(10) 0.80804(11) 0.52211(15) 0.0552(6) Uani 1 1 d . . . . .
F11 F 0.40849(10) 0.70783(11) 0.49741(13) 0.0498(6) Uani 1 1 d . . . . .
F12 F 0.35134(9) 0.78300(12) 0.53199(13) 0.0495(6) Uani 1 1 d . . . . .
P2 P 0.11166(4) 0.73718(5) 0.44475(6) 0.0385(2) Uani 1 1 d . . . . .
F1 F 0.11892(12) 0.69193(12) 0.51709(15) 0.0649(7) Uani 1 1 d . . . . .
F2 F 0.0920(2) 0.79223(18) 0.4918(2) 0.1335(18) Uani 1 1 d . . . A 1
F3 F 0.17029(15) 0.7624(2) 0.4660(2) 0.1224(17) Uani 1 1 d . . . B 1
F4 F 0.1288(2) 0.68038(19) 0.3989(2) 0.1229(15) Uani 1 1 d . . . C 1
F5 F 0.05070(13) 0.71585(19) 0.4247(2) 0.1044(14) Uani 1 1 d . . . D 1
F6 F 0.10373(13) 0.78315(15) 0.37405(16) 0.0813(10) Uani 1 1 d . . . . .
P4 P 0.74507(4) 0.75553(4) 0.52215(5) 0.02884(19) Uani 1 1 d D . . . .
F13 F 0.71551(10) 0.75780(11) 0.59490(13) 0.0515(6) Uani 1 1 d . . . . .
F14 F 0.7791(3) 0.8155(4) 0.5480(4) 0.052(2) Uani 0.569(15) 1 d D . P E 1
F14A F 0.7497(6) 0.8345(3) 0.5245(4) 0.052(3) Uani 0.431(15) 1 d D . P E 2
F15 F 0.7916(3) 0.7089(4) 0.5635(3) 0.055(2) Uani 0.569(15) 1 d D . P E 1
F15A F 0.8021(3) 0.7505(8) 0.5687(6) 0.098(4) Uani 0.431(15) 1 d D . P E 2
F16 F 0.7136(3) 0.6907(3) 0.4918(5) 0.061(2) Uani 0.569(15) 1 d D . P E 1
F16A F 0.7351(5) 0.6828(3) 0.5282(7) 0.066(3) Uani 0.431(15) 1 d D . P E 2
F17 F 0.6997(3) 0.7966(4) 0.4762(3) 0.050(2) Uani 0.569(15) 1 d D . P E 1
F17A F 0.6841(4) 0.7674(7) 0.4856(8) 0.105(4) Uani 0.431(15) 1 d D . P E 2
F18 F 0.77379(13) 0.75146(11) 0.44914(13) 0.0645(8) Uani 1 1 d . . . . .
O16 O 0.11962(12) 0.39876(17) 0.57061(18) 0.0584(8) Uani 1 1 d G . . . .
H16A H 0.089337 0.388229 0.543650 0.088 Uiso 1 1 d G U . . .
H16B H 0.142069 0.407296 0.538786 0.088 Uiso 1 1 d G U . . .
O17 O 0.18706(11) 0.42542(12) 0.46178(15) 0.0385(6) Uani 1 1 d G . . . .
H17A H 0.209379 0.457764 0.467729 0.058 Uiso 1 1 d G U . . .
H17B H 0.207831 0.392553 0.456585 0.058 Uiso 1 1 d G U . . .
O18 O 0.54725(10) 0.68845(14) 0.50900(17) 0.0465(7) Uani 1 1 d G . . . .
H18A H 0.521582 0.710704 0.522715 0.070 Uiso 1 1 d G U . . .
H18B H 0.531212 0.660528 0.480035 0.070 Uiso 1 1 d G U . . .
O19 O 0.63562(10) 0.63484(12) 0.58561(15) 0.0387(6) Uani 1 1 d G . . . .
H19A H 0.659190 0.665146 0.581406 0.058 Uiso 1 1 d G U . . .
H19B H 0.604770 0.650325 0.564933 0.058 Uiso 1 1 d G U . . .
O20 O 0.66388(11) 0.55908(13) 0.46470(15) 0.0417(6) Uani 1 1 d G . . . .
H20C H 0.691072 0.535908 0.480874 0.063 Uiso 1 1 d G U . . .
H20D H 0.656241 0.579569 0.502428 0.063 Uiso 1 1 d G U . . .
O21 O -0.03904(19) 0.7476(2) 1.0249(2) 0.0950(15) Uani 1 1 d G . . F 1
H21A H -0.053598 0.782863 1.010041 0.142 Uiso 1 1 d G U . F 1
H21B H -0.014658 0.741079 0.996762 0.142 Uiso 1 1 d G U . F 1
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'
Mn Mn 0.3368 0.7283 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mn1 O3 93.00(9) . . ?
O1 Mn1 O4 89.94(9) . . ?
O1 Mn1 N1 87.68(9) . . ?
O1 Mn1 N2 167.38(9) . . ?
O1 Mn1 N3 95.16(8) . . ?
O3 Mn1 O4 95.28(10) . . ?
O3 Mn1 N1 91.71(10) . . ?
O3 Mn1 N2 98.90(9) . . ?
O3 Mn1 N3 162.33(9) . . ?
O4 Mn1 N1 172.72(9) . . ?
O4 Mn1 N2 84.82(9) . . ?
O4 Mn1 N3 100.37(9) . . ?
N1 Mn1 N2 96.10(9) . . ?
N1 Mn1 N3 73.02(9) . . ?
N2 Mn1 N3 74.59(9) . . ?
O2 Mn2 O5 81.40(10) . . ?
O2 Mn2 O6 96.20(9) . . ?
O2 Mn2 O7 174.37(10) . . ?
O2 Mn2 N4 90.29(8) . 3_567 ?
O2 Mn2 N5 94.94(9) . 3_567 ?
O2 Mn2 N6 86.87(8) . 3_567 ?
O5 Mn2 O6 54.74(10) . . ?
O5 Mn2 N4 81.63(10) . 3_567 ?
O5 Mn2 N5 137.11(10) . 3_567 ?
O5 Mn2 N6 150.43(10) . 3_567 ?
O7 Mn2 O5 92.97(10) . . ?
O7 Mn2 O6 80.43(9) . . ?
O7 Mn2 N4 88.88(9) . 3_567 ?
O7 Mn2 N5 89.18(10) . 3_567 ?
O7 Mn2 N6 98.14(9) . 3_567 ?
N4 Mn2 O6 133.99(10) 3_567 . ?
N4 Mn2 N5 141.26(10) 3_567 3_567 ?
N4 Mn2 N6 71.33(9) 3_567 3_567 ?
N5 Mn2 O6 83.60(10) 3_567 . ?
N5 Mn2 N6 70.68(9) 3_567 3_567 ?
N6 Mn2 O6 154.27(9) 3_567 . ?
C33 O1 Mn1 142.18(19) . . ?
C33 O2 Mn2 129.16(19) . . ?
Mn1 O3 H3A 124.7 . . ?
Mn1 O3 H3B 123.4 . . ?
H3A O3 H3B 104.6 . . ?
Mn1 O4 H4A 109.9 . . ?
Mn1 O4 H4B 109.7 . . ?
H4A O4 H4B 103.9 . . ?
C35 O5 Mn2 98.9(2) . . ?
C35 O6 Mn2 86.4(3) . . ?
Mn2 O7 H7 116.2(13) . . ?
C37 O7 Mn2 131.6(2) . . ?
C37 O7 H7 107.4(14) . . ?
C1 N1 Mn1 126.2(2) . . ?
C1 N1 C5 118.7(3) . . ?
C5 N1 Mn1 115.06(19) . . ?
C7 N2 Mn1 124.2(2) . . ?
C11 N2 Mn1 115.12(19) . . ?
C11 N2 C7 118.5(3) . . ?
C6 N3 Mn1 104.37(16) . . ?
C6 N3 C13 113.2(2) . . ?
C12 N3 Mn1 108.92(17) . . ?
C12 N3 C6 111.0(2) . . ?
C12 N3 C13 111.5(2) . . ?
C13 N3 Mn1 107.41(16) . . ?
C21 N4 Mn2 125.0(2) . 3_567 ?
C25 N4 Mn2 116.73(19) . 3_567 ?
C25 N4 C21 118.3(3) . . ?
C27 N5 Mn2 125.6(3) . 3_567 ?
C27 N5 C31 118.2(3) . . ?
C31 N5 Mn2 116.2(2) . 3_567 ?
C20 N6 Mn2 109.62(17) . 3_567 ?
C26 N6 Mn2 105.05(17) . 3_567 ?
C26 N6 C20 112.6(2) . . ?
C32 N6 Mn2 105.77(17) . 3_567 ?
C32 N6 C20 112.7(2) . . ?
C32 N6 C26 110.6(2) . . ?
N1 C1 H1 118.7 . . ?
N1 C1 C2 122.7(3) . . ?
C2 C1 H1 118.7 . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 C6 116.6(2) . . ?
C4 C5 C6 121.2(3) . . ?
N3 C6 C5 110.7(2) . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C7 H7A 118.6 . . ?
N2 C7 C8 122.7(3) . . ?
C8 C7 H7A 118.6 . . ?
C7 C8 H8 120.7 . . ?
C9 C8 C7 118.5(3) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.6(3) . . ?
C11 C10 H10 120.7 . . ?
N2 C11 C10 121.9(3) . . ?
N2 C11 C12 116.9(3) . . ?
C10 C11 C12 121.1(3) . . ?
N3 C12 C11 111.7(2) . . ?
N3 C12 H12C 109.3 . . ?
N3 C12 H12D 109.3 . . ?
C11 C12 H12C 109.3 . . ?
C11 C12 H12D 109.3 . . ?
H12C C12 H12D 107.9 . . ?
N3 C13 H13A 108.0 . . ?
N3 C13 H13B 108.0 . . ?
N3 C13 C14 117.1(2) . . ?
H13A C13 H13B 107.3 . . ?
C14 C13 H13A 108.0 . . ?
C14 C13 H13B 108.0 . . ?
C15 C14 C13 120.3(3) . . ?
C17 C14 C13 121.5(3) . . ?
C17 C14 C15 118.2(3) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 C14 121.2(3) . . ?
C16 C15 H15A 119.4 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C19 120.7(3) . . ?
C19 C16 H16 119.6 . . ?
C14 C17 H17 119.7 . . ?
C14 C17 C18 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C16 C19 C18 117.6(3) . . ?
C16 C19 C20 122.4(3) . . ?
C18 C19 C20 120.0(3) . . ?
N6 C20 C19 115.7(2) . . ?
N6 C20 H20A 108.3 . . ?
N6 C20 H20B 108.3 . . ?
C19 C20 H20A 108.3 . . ?
C19 C20 H20B 108.3 . . ?
H20A C20 H20B 107.4 . . ?
N4 C21 H21 118.7 . . ?
N4 C21 C22 122.6(3) . . ?
C22 C21 H21 118.7 . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(3) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(3) . . ?
C24 C23 H23 120.5 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.1(3) . . ?
C25 C24 H24 120.4 . . ?
N4 C25 C24 122.0(3) . . ?
N4 C25 C26 116.0(3) . . ?
C24 C25 C26 121.9(3) . . ?
N6 C26 C25 110.7(2) . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N5 C27 H27 118.7 . . ?
N5 C27 C28 122.5(4) . . ?
C28 C27 H27 118.7 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.3(4) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.0(4) . . ?
C30 C29 H29 120.5 . . ?
C29 C30 H30 120.7 . . ?
C31 C30 C29 118.5(4) . . ?
C31 C30 H30 120.7 . . ?
N5 C31 C30 122.4(3) . . ?
N5 C31 C32 116.2(3) . . ?
C30 C31 C32 121.4(3) . . ?
N6 C32 C31 110.1(2) . . ?
N6 C32 H32A 109.6 . . ?
N6 C32 H32B 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.2 . . ?
O1 C33 C34 117.0(3) . . ?
O2 C33 O1 123.7(3) . . ?
O2 C33 C34 119.3(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C35 O6 119.5(4) . . ?
O5 C35 C36 117.3(4) . . ?
O6 C35 C36 123.2(4) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O7 C37 H37A 109.5 . . ?
O7 C37 H37B 109.5 . . ?
O7 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O8 Mn3 O10 107.70(9) . . ?
O8 Mn3 O12 91.45(8) . . ?
O8 Mn3 N7 85.97(8) . . ?
O8 Mn3 N8 164.21(9) . . ?
O8 Mn3 N9 94.42(8) . . ?
O10 Mn3 O12 92.37(9) . . ?
O10 Mn3 N7 96.89(9) . . ?
O10 Mn3 N8 86.80(9) . . ?
O10 Mn3 N9 154.96(8) . . ?
O12 Mn3 N7 170.74(9) . . ?
O12 Mn3 N8 81.49(8) . . ?
O12 Mn3 N9 98.80(8) . . ?
N7 Mn3 N8 98.75(9) . . ?
N7 Mn3 N9 72.58(9) . . ?
N8 Mn3 N9 72.92(8) . . ?
O9 Mn4 O13 80.20(8) . . ?
O9 Mn4 O14 88.63(8) . . ?
O9 Mn4 O15 175.04(9) . . ?
O9 Mn4 N10 92.63(8) . 3_665 ?
O9 Mn4 N11 94.77(8) . 3_665 ?
O9 Mn4 N12 86.89(8) . 3_665 ?
O13 Mn4 O14 56.40(8) . . ?
O13 Mn4 N10 80.03(9) . 3_665 ?
O13 Mn4 N11 139.97(8) . 3_665 ?
O13 Mn4 N12 147.64(8) . 3_665 ?
O14 Mn4 N11 83.96(8) . 3_665 ?
O14 Mn4 N12 153.30(8) . 3_665 ?
O15 Mn4 O13 95.61(9) . . ?
O15 Mn4 O14 86.82(8) . . ?
O15 Mn4 N10 89.24(9) . 3_665 ?
O15 Mn4 N11 86.72(9) . 3_665 ?
O15 Mn4 N12 98.07(9) . 3_665 ?
N10 Mn4 O14 135.53(9) 3_665 . ?
N10 Mn4 N11 140.00(9) 3_665 3_665 ?
N10 Mn4 N12 71.01(9) 3_665 3_665 ?
N11 Mn4 N12 70.23(8) 3_665 3_665 ?
C70 O8 Mn3 142.65(19) . . ?
C70 O9 Mn4 128.46(18) . . ?
C74 O10 Mn3 147.3(2) . . ?
Mn3 O12 H12A 109.8 . . ?
Mn3 O12 H12B 109.7 . . ?
H12A O12 H12B 104.2 . . ?
C72 O13 Mn4 91.39(19) . . ?
C72 O14 Mn4 90.22(19) . . ?
Mn4 O15 H15 111.1 . . ?
C76 O15 Mn4 134.3(2) . . ?
C76 O15 H15 109.5 . . ?
C38 N7 Mn3 126.5(2) . . ?
C38 N7 C42 118.0(3) . . ?
C42 N7 Mn3 115.42(19) . . ?
C44 N8 Mn3 123.13(19) . . ?
C44 N8 C48 117.8(2) . . ?
C48 N8 Mn3 115.33(18) . . ?
C43 N9 Mn3 104.99(16) . . ?
C43 N9 C50 113.2(2) . . ?
C49 N9 Mn3 109.35(17) . . ?
C49 N9 C43 110.5(2) . . ?
C49 N9 C50 111.5(2) . . ?
C50 N9 Mn3 106.89(16) . . ?
C64 N10 Mn4 125.1(2) . 3_665 ?
C68 N10 Mn4 116.61(19) . 3_665 ?
C68 N10 C64 118.2(3) . . ?
C58 N11 Mn4 126.7(2) . 3_665 ?
C58 N11 C62 118.0(3) . . ?
C62 N11 Mn4 115.30(19) . 3_665 ?
C57 N12 Mn4 109.17(16) . 3_665 ?
C63 N12 Mn4 105.67(17) . 3_665 ?
C63 N12 C57 112.9(2) . . ?
C69 N12 Mn4 105.07(17) . 3_665 ?
C69 N12 C57 112.8(2) . . ?
C69 N12 C63 110.6(2) . . ?
N7 C38 H38 118.6 . . ?
N7 C38 C39 122.8(3) . . ?
C39 C38 H38 118.6 . . ?
C38 C39 H39 120.5 . . ?
C40 C39 C38 118.9(3) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 120.6 . . ?
C39 C40 C41 118.7(3) . . ?
C41 C40 H40 120.6 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.3(3) . . ?
C42 C41 H41 120.3 . . ?
N7 C42 C41 122.2(3) . . ?
N7 C42 C43 116.7(2) . . ?
C41 C42 C43 121.1(3) . . ?
N9 C43 C42 110.8(2) . . ?
N9 C43 H43A 109.5 . . ?
N9 C43 H43B 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
N8 C44 H44 118.4 . . ?
N8 C44 C45 123.2(3) . . ?
C45 C44 H44 118.4 . . ?
C44 C45 H45 120.7 . . ?
C46 C45 C44 118.5(3) . . ?
C46 C45 H45 120.7 . . ?
C45 C46 H46 120.6 . . ?
C45 C46 C47 118.8(3) . . ?
C47 C46 H46 120.6 . . ?
C46 C47 H47 120.5 . . ?
C48 C47 C46 119.0(3) . . ?
C48 C47 H47 120.5 . . ?
N8 C48 C47 122.6(3) . . ?
N8 C48 C49 115.1(2) . . ?
C47 C48 C49 122.3(3) . . ?
N9 C49 C48 110.2(2) . . ?
N9 C49 H49A 109.6 . . ?
N9 C49 H49B 109.6 . . ?
C48 C49 H49A 109.6 . . ?
C48 C49 H49B 109.6 . . ?
H49A C49 H49B 108.1 . . ?
N9 C50 H50A 108.3 . . ?
N9 C50 H50B 108.3 . . ?
N9 C50 C51 115.9(2) . . ?
H50A C50 H50B 107.4 . . ?
C51 C50 H50A 108.3 . . ?
C51 C50 H50B 108.3 . . ?
C52 C51 C50 121.1(2) . . ?
C52 C51 C54 118.4(3) . . ?
C54 C51 C50 120.5(3) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(3) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C56 121.2(3) . . ?
C56 C53 H53 119.4 . . ?
C51 C54 H54 119.6 . . ?
C55 C54 C51 120.9(3) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.8(3) . . ?
C56 C55 H55 119.6 . . ?
C53 C56 C57 119.7(3) . . ?
C55 C56 C53 118.0(3) . . ?
C55 C56 C57 122.3(3) . . ?
N12 C57 C56 114.8(2) . . ?
N12 C57 H57A 108.6 . . ?
N12 C57 H57B 108.6 . . ?
C56 C57 H57A 108.6 . . ?
C56 C57 H57B 108.6 . . ?
H57A C57 H57B 107.5 . . ?
N11 C58 H58 118.6 . . ?
N11 C58 C59 122.9(3) . . ?
C59 C58 H58 118.6 . . ?
C58 C59 H59 120.5 . . ?
C60 C59 C58 119.0(3) . . ?
C60 C59 H59 120.5 . . ?
C59 C60 H60 120.5 . . ?
C59 C60 C61 118.9(3) . . ?
C61 C60 H60 120.5 . . ?
C60 C61 H61 120.8 . . ?
C60 C61 C62 118.5(3) . . ?
C62 C61 H61 120.8 . . ?
N11 C62 C61 122.7(3) . . ?
N11 C62 C63 116.1(3) . . ?
C61 C62 C63 121.1(3) . . ?
N12 C63 C62 110.0(2) . . ?
N12 C63 H63A 109.7 . . ?
N12 C63 H63B 109.7 . . ?
C62 C63 H63A 109.7 . . ?
C62 C63 H63B 109.7 . . ?
H63A C63 H63B 108.2 . . ?
N10 C64 H64 118.6 . . ?
N10 C64 C65 122.9(3) . . ?
C65 C64 H64 118.6 . . ?
C64 C65 H65 120.6 . . ?
C66 C65 C64 118.8(3) . . ?
C66 C65 H65 120.6 . . ?
C65 C66 H66 120.6 . . ?
C65 C66 C67 118.9(3) . . ?
C67 C66 H66 120.6 . . ?
C66 C67 H67 120.5 . . ?
C66 C67 C68 118.9(3) . . ?
C68 C67 H67 120.5 . . ?
N10 C68 C67 122.3(3) . . ?
N10 C68 C69 115.3(3) . . ?
C67 C68 C69 122.3(3) . . ?
N12 C69 C68 110.5(2) . . ?
N12 C69 H69A 109.6 . . ?
N12 C69 H69B 109.6 . . ?
C68 C69 H69A 109.6 . . ?
C68 C69 H69B 109.6 . . ?
H69A C69 H69B 108.1 . . ?
O8 C70 C71 116.8(3) . . ?
O9 C70 O8 123.5(3) . . ?
O9 C70 C71 119.7(3) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O13 C72 C73 119.9(3) . . ?
O14 C72 O13 120.2(3) . . ?
O14 C72 C73 119.9(3) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O10 C74 O11 121.5(3) . . ?
O10 C74 C75 120.5(3) . . ?
O11 C74 C75 118.0(3) . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O15 C76 H76A 109.5 . . ?
O15 C76 H76B 109.5 . . ?
O15 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
F8 P1 F7 90.46(15) . . ?
F8 P1 F9 90.61(15) . . ?
F8 P1 F10 179.35(16) . . ?
F8 P1 F11 90.14(14) . . ?
F8 P1 F12 90.24(15) . . ?
F9 P1 F7 89.02(12) . . ?
F10 P1 F7 88.90(14) . . ?
F10 P1 F9 89.38(14) . . ?
F11 P1 F7 90.80(13) . . ?
F11 P1 F9 179.22(15) . . ?
F11 P1 F10 89.86(14) . . ?
F12 P1 F7 178.71(14) . . ?
F12 P1 F9 89.88(12) . . ?
F12 P1 F10 90.41(14) . . ?
F12 P1 F11 90.29(13) . . ?
F2 P2 F1 89.61(19) . . ?
F2 P2 F5 88.8(3) . . ?
F2 P2 F6 89.1(2) . . ?
F3 P2 F1 89.43(17) . . ?
F3 P2 F2 87.7(3) . . ?
F3 P2 F5 176.3(3) . . ?
F3 P2 F6 90.78(17) . . ?
F4 P2 F1 88.96(19) . . ?
F4 P2 F2 177.1(3) . . ?
F4 P2 F3 94.8(3) . . ?
F4 P2 F5 88.7(3) . . ?
F4 P2 F6 92.3(2) . . ?
F5 P2 F1 91.65(16) . . ?
F5 P2 F6 88.06(16) . . ?
F6 P2 F1 178.7(2) . . ?
F13 P4 F14A 89.2(2) . . ?
F13 P4 F15 90.3(2) . . ?
F13 P4 F16 93.3(3) . . ?
F14 P4 F13 90.7(2) . . ?
F14 P4 F15 91.0(3) . . ?
F14 P4 F16 175.3(3) . . ?
F14 P4 F17 92.6(3) . . ?
F14 P4 F18 90.8(2) . . ?
F15 P4 F16 86.5(3) . . ?
F15A P4 F13 91.6(4) . . ?
F15A P4 F14A 89.9(5) . . ?
F15A P4 F17A 170.6(7) . . ?
F15A P4 F18 89.0(4) . . ?
F16A P4 F13 82.9(4) . . ?
F16A P4 F14A 171.9(5) . . ?
F16A P4 F15A 92.1(5) . . ?
F16A P4 F17A 91.9(5) . . ?
F16A P4 F18 95.7(4) . . ?
F17 P4 F13 93.2(2) . . ?
F17 P4 F15 175.0(3) . . ?
F17 P4 F16 89.7(3) . . ?
F17 P4 F18 87.0(2) . . ?
F17A P4 F13 80.4(6) . . ?
F17A P4 F14A 85.0(4) . . ?
F18 P4 F13 178.47(15) . . ?
F18 P4 F14A 92.2(3) . . ?
F18 P4 F15 89.5(2) . . ?
F18 P4 F16 85.1(3) . . ?
F18 P4 F17A 99.1(6) . . ?
H16A O16 H16B 104.6 . . ?
H17A O17 H17B 104.6 . . ?
H18A O18 H18B 104.5 . . ?
H19A O19 H19B 104.6 . . ?
H20C O20 H20D 104.6 . . ?
H21A O21 H21B 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O1 2.098(2) . ?
Mn1 O3 2.182(2) . ?
Mn1 O4 2.195(2) . ?
Mn1 N1 2.270(2) . ?
Mn1 N2 2.289(2) . ?
Mn1 N3 2.348(2) . ?
Mn2 O2 2.160(2) . ?
Mn2 O5 2.238(3) . ?
Mn2 O6 2.505(4) . ?
Mn2 O7 2.233(2) . ?
Mn2 N4 2.309(3) 3_567 ?
Mn2 N5 2.331(3) 3_567 ?
Mn2 N6 2.400(3) 3_567 ?
O1 C33 1.262(3) . ?
O2 C33 1.256(4) . ?
O3 H3A 0.8492 . ?
O3 H3B 0.8493 . ?
O4 H4A 0.8577 . ?
O4 H4B 0.8588 . ?
O5 C35 1.268(5) . ?
O6 C35 1.272(5) . ?
O7 H7 0.858(9) . ?
O7 C37 1.441(4) . ?
N1 C1 1.340(4) . ?
N1 C5 1.346(4) . ?
N2 C7 1.348(4) . ?
N2 C11 1.344(4) . ?
N3 C6 1.477(3) . ?
N3 C12 1.476(3) . ?
N3 C13 1.481(4) . ?
N4 C21 1.350(4) . ?
N4 C25 1.341(4) . ?
N5 C27 1.344(4) . ?
N5 C31 1.354(4) . ?
N6 C20 1.495(3) . ?
N6 C26 1.471(3) . ?
N6 C32 1.471(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C5 C6 1.517(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9500 . ?
C7 C8 1.385(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.397(4) . ?
C11 C12 1.506(4) . ?
C12 H12C 0.9900 . ?
C12 H12D 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.516(4) . ?
C14 C15 1.404(4) . ?
C14 C17 1.391(4) . ?
C15 H15A 0.9500 . ?
C15 C16 1.394(4) . ?
C16 H16 0.9500 . ?
C16 C19 1.398(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.404(4) . ?
C19 C20 1.509(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21 0.9500 . ?
C21 C22 1.390(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.374(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(4) . ?
C25 C26 1.509(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27 0.9500 . ?
C27 C28 1.384(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(5) . ?
C31 C32 1.514(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.499(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.509(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Mn3 O8 2.114(2) . ?
Mn3 O10 2.121(2) . ?
Mn3 O12 2.197(2) . ?
Mn3 N7 2.283(2) . ?
Mn3 N8 2.328(2) . ?
Mn3 N9 2.360(2) . ?
Mn4 O9 2.163(2) . ?
Mn4 O13 2.307(2) . ?
Mn4 O14 2.333(2) . ?
Mn4 O15 2.209(2) . ?
Mn4 N10 2.320(2) 3_665 ?
Mn4 N11 2.369(3) 3_665 ?
Mn4 N12 2.387(3) 3_665 ?
O8 C70 1.264(3) . ?
O9 C70 1.261(3) . ?
O10 C74 1.242(4) . ?
O11 C74 1.276(4) . ?
O12 H12A 0.8576 . ?
O12 H12B 0.8552 . ?
O13 C72 1.265(4) . ?
O14 C72 1.264(4) . ?
O15 H15 0.8400 . ?
O15 C76 1.426(4) . ?
N7 C38 1.346(4) . ?
N7 C42 1.351(4) . ?
N8 C44 1.344(4) . ?
N8 C48 1.349(4) . ?
N9 C43 1.481(3) . ?
N9 C49 1.470(3) . ?
N9 C50 1.486(3) . ?
N10 C64 1.344(4) . ?
N10 C68 1.342(4) . ?
N11 C58 1.336(4) . ?
N11 C62 1.350(4) . ?
N12 C57 1.498(3) . ?
N12 C63 1.478(3) . ?
N12 C69 1.469(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.386(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.387(4) . ?
C42 C43 1.510(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44 0.9500 . ?
C44 C45 1.392(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.386(4) . ?
C46 H46 0.9500 . ?
C46 C47 1.395(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(4) . ?
C48 C49 1.510(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.517(4) . ?
C51 C52 1.396(4) . ?
C51 C54 1.404(4) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(4) . ?
C53 H53 0.9500 . ?
C53 C56 1.405(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.390(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.401(4) . ?
C56 C57 1.508(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58 0.9500 . ?
C58 C59 1.390(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.381(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.392(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.392(4) . ?
C62 C63 1.512(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64 0.9500 . ?
C64 C65 1.388(4) . ?
C65 H65 0.9500 . ?
C65 C66 1.382(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.392(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.393(4) . ?
C68 C69 1.508(4) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.506(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.500(5) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.508(4) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
P1 F7 1.607(2) . ?
P1 F8 1.582(2) . ?
P1 F9 1.598(2) . ?
P1 F10 1.595(2) . ?
P1 F11 1.591(2) . ?
P1 F12 1.588(2) . ?
P2 F1 1.613(3) . ?
P2 F2 1.549(4) . ?
P2 F3 1.545(3) . ?
P2 F4 1.540(4) . ?
P2 F5 1.570(3) . ?
P2 F6 1.598(3) . ?
P4 F13 1.592(2) . ?
P4 F14 1.547(4) . ?
P4 F14A 1.654(6) . ?
P4 F15 1.619(4) . ?
P4 F15A 1.554(7) . ?
P4 F16 1.622(5) . ?
P4 F16A 1.545(6) . ?
P4 F17 1.568(5) . ?
P4 F17A 1.589(8) . ?
P4 F18 1.586(3) . ?
O16 H16A 0.8701 . ?
O16 H16B 0.8698 . ?
O17 H17A 0.8701 . ?
O17 H17B 0.8693 . ?
O18 H18A 0.8489 . ?
O18 H18B 0.8500 . ?
O19 H19A 0.8700 . ?
O19 H19B 0.8693 . ?
O20 H20C 0.8501 . ?
O20 H20D 0.8505 . ?
O21 H21A 0.8495 . ?
O21 H21B 0.8499 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 O1 C33 O2 20.9(5) . . . . ?
Mn1 O1 C33 C34 -161.5(3) . . . . ?
Mn1 N1 C1 C2 176.2(2) . . . . ?
Mn1 N1 C5 C4 -177.6(2) . . . . ?
Mn1 N1 C5 C6 1.1(3) . . . . ?
Mn1 N2 C7 C8 -161.6(2) . . . . ?
Mn1 N2 C11 C10 160.6(2) . . . . ?
Mn1 N2 C11 C12 -22.6(3) . . . . ?
Mn1 N3 C6 C5 -47.5(2) . . . . ?
Mn1 N3 C12 C11 -35.7(3) . . . . ?
Mn1 N3 C13 C14 -176.98(19) . . . . ?
Mn2 O2 C33 O1 -130.2(3) . . . . ?
Mn2 O2 C33 C34 52.3(4) . . . . ?
Mn2 O5 C35 O6 -7.5(4) . . . . ?
Mn2 O5 C35 C36 171.6(3) . . . . ?
Mn2 O6 C35 O5 6.6(3) . . . . ?
Mn2 O6 C35 C36 -172.4(3) . . . . ?
Mn2 N4 C21 C22 179.8(2) 3_567 . . . ?
Mn2 N4 C25 C24 -179.6(2) 3_567 . . . ?
Mn2 N4 C25 C26 3.1(3) 3_567 . . . ?
Mn2 N5 C27 C28 178.2(2) 3_567 . . . ?
Mn2 N5 C31 C30 -178.5(2) 3_567 . . . ?
Mn2 N5 C31 C32 -0.7(3) 3_567 . . . ?
Mn2 N6 C20 C19 -167.17(19) 3_567 . . . ?
Mn2 N6 C26 C25 48.2(3) 3_567 . . . ?
Mn2 N6 C32 C31 -49.2(3) 3_567 . . . ?
N1 C1 C2 C3 0.8(5) . . . . ?
N1 C5 C6 N3 33.4(3) . . . . ?
N2 C7 C8 C9 1.8(5) . . . . ?
N2 C11 C12 N3 40.5(3) . . . . ?
N3 C13 C14 C15 -103.1(3) . . . . ?
N3 C13 C14 C17 80.2(3) . . . . ?
N4 C21 C22 C23 0.7(5) . . . . ?
N4 C25 C26 N6 -36.7(4) . . . . ?
N5 C27 C28 C29 -0.1(5) . . . . ?
N5 C31 C32 N6 35.3(4) . . . . ?
C1 N1 C5 C4 -0.8(4) . . . . ?
C1 N1 C5 C6 177.9(3) . . . . ?
C1 C2 C3 C4 -0.4(6) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C3 C4 C5 N1 1.2(5) . . . . ?
C3 C4 C5 C6 -177.5(3) . . . . ?
C4 C5 C6 N3 -147.9(3) . . . . ?
C5 N1 C1 C2 -0.2(5) . . . . ?
C6 N3 C12 C11 -150.1(2) . . . . ?
C6 N3 C13 C14 -62.3(3) . . . . ?
C7 N2 C11 C10 -3.3(4) . . . . ?
C7 N2 C11 C12 173.4(3) . . . . ?
C7 C8 C9 C10 -1.9(5) . . . . ?
C8 C9 C10 C11 -0.5(4) . . . . ?
C9 C10 C11 N2 3.1(4) . . . . ?
C9 C10 C11 C12 -173.5(3) . . . . ?
C10 C11 C12 N3 -142.7(3) . . . . ?
C11 N2 C7 C8 0.8(5) . . . . ?
C12 N3 C6 C5 69.7(3) . . . . ?
C12 N3 C13 C14 63.8(3) . . . . ?
C13 N3 C6 C5 -163.9(2) . . . . ?
C13 N3 C12 C11 82.6(3) . . . . ?
C13 C14 C15 C16 -175.2(3) . . . . ?
C13 C14 C17 C18 175.3(2) . . . . ?
C14 C15 C16 C19 0.5(4) . . . . ?
C14 C17 C18 C19 -0.8(4) . . . . ?
C15 C14 C17 C18 -1.5(4) . . . . ?
C15 C16 C19 C18 -2.7(4) . . . . ?
C15 C16 C19 C20 177.2(3) . . . . ?
C16 C19 C20 N6 -82.2(3) . . . . ?
C17 C14 C15 C16 1.7(4) . . . . ?
C17 C18 C19 C16 2.9(4) . . . . ?
C17 C18 C19 C20 -177.0(2) . . . . ?
C18 C19 C20 N6 97.7(3) . . . . ?
C20 N6 C26 C25 -71.0(3) . . . . ?
C20 N6 C32 C31 70.6(3) . . . . ?
C21 N4 C25 C24 1.0(4) . . . . ?
C21 N4 C25 C26 -176.4(3) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C23 C24 C25 N4 -1.0(5) . . . . ?
C23 C24 C25 C26 176.2(3) . . . . ?
C24 C25 C26 N6 146.0(3) . . . . ?
C25 N4 C21 C22 -0.8(5) . . . . ?
C26 N6 C20 C19 -50.6(3) . . . . ?
C26 N6 C32 C31 -162.4(2) . . . . ?
C27 N5 C31 C30 0.2(5) . . . . ?
C27 N5 C31 C32 178.0(3) . . . . ?
C27 C28 C29 C30 0.9(5) . . . . ?
C28 C29 C30 C31 -1.1(5) . . . . ?
C29 C30 C31 N5 0.6(5) . . . . ?
C29 C30 C31 C32 -177.2(3) . . . . ?
C30 C31 C32 N6 -146.8(3) . . . . ?
C31 N5 C27 C28 -0.4(5) . . . . ?
C32 N6 C20 C19 75.3(3) . . . . ?
C32 N6 C26 C25 161.9(2) . . . . ?
Mn3 O8 C70 O9 9.0(5) . . . . ?
Mn3 O8 C70 C71 -172.8(2) . . . . ?
Mn3 O10 C74 O11 179.8(2) . . . . ?
Mn3 O10 C74 C75 -0.5(6) . . . . ?
Mn3 N7 C38 C39 174.8(2) . . . . ?
Mn3 N7 C42 C41 -176.9(2) . . . . ?
Mn3 N7 C42 C43 1.0(3) . . . . ?
Mn3 N8 C44 C45 -156.3(2) . . . . ?
Mn3 N8 C48 C47 156.1(2) . . . . ?
Mn3 N8 C48 C49 -25.8(3) . . . . ?
Mn3 N9 C43 C42 -46.8(2) . . . . ?
Mn3 N9 C49 C48 -41.5(3) . . . . ?
Mn3 N9 C50 C51 179.75(18) . . . . ?
Mn4 O9 C70 O8 -125.0(3) . . . . ?
Mn4 O9 C70 C71 56.8(4) . . . . ?
Mn4 O13 C72 O14 -13.4(3) . . . . ?
Mn4 O13 C72 C73 164.3(3) . . . . ?
Mn4 O14 C72 O13 13.2(3) . . . . ?
Mn4 O14 C72 C73 -164.5(3) . . . . ?
Mn4 N10 C64 C65 176.5(2) 3_665 . . . ?
Mn4 N10 C68 C67 -177.6(2) 3_665 . . . ?
Mn4 N10 C68 C69 3.7(3) 3_665 . . . ?
Mn4 N11 C58 C59 176.2(2) 3_665 . . . ?
Mn4 N11 C62 C61 -177.0(2) 3_665 . . . ?
Mn4 N11 C62 C63 0.1(3) 3_665 . . . ?
Mn4 N12 C57 C56 -167.37(19) 3_665 . . . ?
Mn4 N12 C63 C62 -51.2(2) 3_665 . . . ?
Mn4 N12 C69 C68 50.0(2) 3_665 . . . ?
N7 C38 C39 C40 1.9(5) . . . . ?
N7 C42 C43 N9 32.8(3) . . . . ?
N8 C44 C45 C46 1.1(5) . . . . ?
N8 C48 C49 N9 46.1(3) . . . . ?
N9 C50 C51 C52 78.2(3) . . . . ?
N9 C50 C51 C54 -103.1(3) . . . . ?
N10 C64 C65 C66 0.9(5) . . . . ?
N10 C68 C69 N12 -38.0(3) . . . . ?
N11 C58 C59 C60 0.9(5) . . . . ?
N11 C62 C63 N12 35.7(3) . . . . ?
C38 N7 C42 C41 -0.6(4) . . . . ?
C38 N7 C42 C43 177.3(3) . . . . ?
C38 C39 C40 C41 -1.2(5) . . . . ?
C39 C40 C41 C42 -0.3(5) . . . . ?
C40 C41 C42 N7 1.2(5) . . . . ?
C40 C41 C42 C43 -176.6(3) . . . . ?
C41 C42 C43 N9 -149.3(3) . . . . ?
C42 N7 C38 C39 -1.0(4) . . . . ?
C43 N9 C49 C48 -156.6(2) . . . . ?
C43 N9 C50 C51 -65.1(3) . . . . ?
C44 N8 C48 C47 -2.9(4) . . . . ?
C44 N8 C48 C49 175.2(2) . . . . ?
C44 C45 C46 C47 -1.2(4) . . . . ?
C45 C46 C47 C48 -0.7(4) . . . . ?
C46 C47 C48 N8 2.8(4) . . . . ?
C46 C47 C48 C49 -175.2(3) . . . . ?
C47 C48 C49 N9 -135.7(3) . . . . ?
C48 N8 C44 C45 1.0(4) . . . . ?
C49 N9 C43 C42 71.1(3) . . . . ?
C49 N9 C50 C51 60.3(3) . . . . ?
C50 N9 C43 C42 -163.0(2) . . . . ?
C50 N9 C49 C48 76.5(3) . . . . ?
C50 C51 C52 C53 176.9(3) . . . . ?
C50 C51 C54 C55 -176.6(3) . . . . ?
C51 C52 C53 C56 -0.6(4) . . . . ?
C51 C54 C55 C56 0.0(4) . . . . ?
C52 C51 C54 C55 2.1(4) . . . . ?
C52 C53 C56 C55 2.7(4) . . . . ?
C52 C53 C56 C57 -174.0(3) . . . . ?
C53 C56 C57 N12 95.4(3) . . . . ?
C54 C51 C52 C53 -1.8(4) . . . . ?
C54 C55 C56 C53 -2.4(4) . . . . ?
C54 C55 C56 C57 174.3(3) . . . . ?
C55 C56 C57 N12 -81.2(3) . . . . ?
C57 N12 C63 C62 68.1(3) . . . . ?
C57 N12 C69 C68 -68.8(3) . . . . ?
C58 N11 C62 C61 0.8(4) . . . . ?
C58 N11 C62 C63 177.9(2) . . . . ?
C58 C59 C60 C61 0.2(5) . . . . ?
C59 C60 C61 C62 -0.8(5) . . . . ?
C60 C61 C62 N11 0.3(4) . . . . ?
C60 C61 C62 C63 -176.7(3) . . . . ?
C61 C62 C63 N12 -147.2(3) . . . . ?
C62 N11 C58 C59 -1.4(4) . . . . ?
C63 N12 C57 C56 75.4(3) . . . . ?
C63 N12 C69 C68 163.6(2) . . . . ?
C64 N10 C68 C67 -0.3(4) . . . . ?
C64 N10 C68 C69 -179.0(3) . . . . ?
C64 C65 C66 C67 -0.3(5) . . . . ?
C65 C66 C67 C68 -0.5(5) . . . . ?
C66 C67 C68 N10 0.8(5) . . . . ?
C66 C67 C68 C69 179.4(3) . . . . ?
C67 C68 C69 N12 143.3(3) . . . . ?
C68 N10 C64 C65 -0.6(5) . . . . ?
C69 N12 C57 C56 -50.9(3) . . . . ?
C69 N12 C63 C62 -164.4(2) . . . . ?
