#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:48:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180449 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/18/7211885.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_7211885
loop_
_publ_author_name
'Zhong, Rui-Qin'
'Zou, Ru-Qiang'
'Du, Miao'
'Yamada, Tetsuya'
'Maruta, Goro'
'Takeda, Sadamu'
'Li, Jing'
'Xu, Qiang'
_publ_section_title
;
 Metal--organic frameworks of manganese(ii)
 4,4′-biphenyldicarboxylates: crystal structures, hydrogen
 adsorption, and magnetism properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              677
_journal_paper_doi               10.1039/b916168f
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C68 H60 Mn4 N4 O20'
_chemical_formula_weight         1472.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.41(3)
_cell_angle_beta                 95.25(3)
_cell_angle_gamma                101.09(3)
_cell_formula_units_Z            2
_cell_length_a                   13.819(3)
_cell_length_b                   15.382(3)
_cell_length_c                   24.383(5)
_cell_measurement_reflns_used    2965
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.25
_cell_volume                     4959(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku, 1999)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35966
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         16813
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0808
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1901P)²+1.3017P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2439
_refine_ls_wR_factor_ref         0.2782
_reflns_number_gt                11923
_reflns_number_total             16813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916168f.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4959.8(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211885
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C70 C 0.2156(15) 0.2739(19) 0.9703(7) 0.290 Uiso 1 1 d D
Mn1 Mn 0.82539(5) 0.35644(4) 0.67661(3) 0.0394(2) Uani 1 1 d .
Mn2 Mn 0.63213(5) 0.44387(4) 0.72616(3) 0.0393(2) Uani 1 1 d .
Mn3 Mn 0.39124(5) 0.34591(4) 0.67524(3) 0.0369(2) Uani 1 1 d .
Mn4 Mn 0.18142(5) 0.30163(5) 0.73737(4) 0.0515(2) Uani 1 1 d .
C1 C 0.8504(4) 0.6332(3) 0.6769(2) 0.0564(13) Uani 1 1 d .
C2 C 0.7748(5) 0.6783(4) 0.6835(4) 0.092(2) Uani 1 1 d .
H2 H 0.7120 0.6470 0.6874 0.110 Uiso 1 1 calc R
C3 C 0.7912(5) 0.7709(5) 0.6846(4) 0.104(3) Uani 1 1 d .
H3 H 0.7388 0.8004 0.6894 0.124 Uiso 1 1 calc R
C4 C 0.8816(4) 0.8195(4) 0.6788(3) 0.0659(16) Uani 1 1 d .
C5 C 0.9574(5) 0.7735(4) 0.6706(4) 0.091(3) Uani 1 1 d .
H5 H 1.0194 0.8040 0.6649 0.110 Uiso 1 1 calc R
C6 C 0.9410(5) 0.6816(4) 0.6710(4) 0.091(3) Uani 1 1 d .
H6 H 0.9936 0.6522 0.6670 0.109 Uiso 1 1 calc R
C7 C 0.8986(4) 0.9186(4) 0.6799(3) 0.0648(15) Uani 1 1 d .
C8 C 0.8241(5) 0.9584(4) 0.6631(4) 0.101(3) Uani 1 1 d .
H8 H 0.7609 0.9229 0.6500 0.121 Uiso 1 1 calc R
C9 C 0.8408(5) 1.0504(4) 0.6652(4) 0.091(2) Uani 1 1 d .
H9 H 0.7885 1.0750 0.6527 0.110 Uiso 1 1 calc R
C10 C 0.9314(4) 1.1066(3) 0.6850(2) 0.0541(12) Uani 1 1 d .
C11 C 1.0044(5) 1.0674(5) 0.7018(5) 0.130(4) Uani 1 1 d .
H11 H 1.0672 1.1031 0.7156 0.155 Uiso 1 1 calc R
C12 C 0.9885(5) 0.9748(4) 0.6992(5) 0.134(4) Uani 1 1 d .
H12 H 1.0413 0.9503 0.7111 0.161 Uiso 1 1 calc R
C13 C 0.8332(4) 0.5338(3) 0.6771(2) 0.0513(12) Uani 1 1 d .
C14 C 0.9470(4) 1.2073(3) 0.6875(2) 0.0501(12) Uani 1 1 d .
C15 C 0.8694(4) 0.4515(5) 0.8616(2) 0.0661(15) Uani 1 1 d .
C16 C 0.8364(6) 0.5027(7) 0.9056(3) 0.110(3) Uani 1 1 d .
H16 H 0.7793 0.5249 0.8991 0.132 Uiso 1 1 calc R
C17 C 0.8877(6) 0.5215(8) 0.9594(3) 0.120(4) Uani 1 1 d .
H17 H 0.8642 0.5560 0.9886 0.144 Uiso 1 1 calc R
C18 C 0.9728(5) 0.4900(6) 0.9705(2) 0.088(2) Uani 1 1 d .
C19 C 1.0063(7) 0.4427(7) 0.9252(3) 0.123(4) Uani 1 1 d .
H19 H 1.0659 0.4240 0.9307 0.148 Uiso 1 1 calc R
C20 C 0.9552(6) 0.4226(7) 0.8729(3) 0.107(3) Uani 1 1 d .
H20 H 0.9791 0.3883 0.8438 0.128 Uiso 1 1 calc R
C21 C 0.8137(4) 0.4312(4) 0.8033(2) 0.0544(12) Uani 1 1 d .
C22 C 0.5653(3) 0.2070(3) 0.60086(19) 0.0429(10) Uani 1 1 d .
C23 C 0.4866(4) 0.1921(3) 0.5592(2) 0.0584(14) Uani 1 1 d .
H23 H 0.4495 0.2362 0.5574 0.070 Uiso 1 1 calc R
C24 C 0.4624(4) 0.1118(4) 0.5199(2) 0.0628(15) Uani 1 1 d .
H24 H 0.4097 0.1034 0.4915 0.075 Uiso 1 1 calc R
C25 C 0.5137(3) 0.0438(3) 0.5215(2) 0.0495(12) Uani 1 1 d .
C26 C 0.5930(5) 0.0597(4) 0.5635(3) 0.083(2) Uani 1 1 d .
H26 H 0.6297 0.0154 0.5655 0.100 Uiso 1 1 calc R
C27 C 0.6187(4) 0.1401(4) 0.6024(3) 0.0732(19) Uani 1 1 d .
H27 H 0.6728 0.1494 0.6301 0.088 Uiso 1 1 calc R
C28 C 0.5917(3) 0.2914(3) 0.64472(18) 0.0385(9) Uani 1 1 d .
C29 C 0.4549(4) 0.4154(4) 0.8523(2) 0.0568(13) Uani 1 1 d .
C30 C 0.3789(5) 0.4265(6) 0.8826(2) 0.094(3) Uani 1 1 d .
H30 H 0.3139 0.4117 0.8646 0.113 Uiso 1 1 calc R
C31 C 0.3970(5) 0.4597(7) 0.9404(3) 0.101(3) Uani 1 1 d .
H31 H 0.3437 0.4674 0.9601 0.121 Uiso 1 1 calc R
C32 C 0.4904(4) 0.4813(6) 0.9689(2) 0.079(2) Uani 1 1 d .
C33 C 0.5651(5) 0.4677(9) 0.9374(3) 0.145(5) Uani 1 1 d .
H33 H 0.6297 0.4789 0.9556 0.174 Uiso 1 1 calc R
C34 C 0.5492(5) 0.4389(8) 0.8810(3) 0.128(4) Uani 1 1 d .
H34 H 0.6032 0.4348 0.8613 0.153 Uiso 1 1 calc R
C35 C 0.4363(3) 0.3813(3) 0.78992(19) 0.0452(11) Uani 1 1 d .
C36 C 0.4515(4) 0.6458(4) 0.7112(3) 0.0689(17) Uani 1 1 d .
C37 C 0.3540(4) 0.6466(4) 0.6952(3) 0.0777(19) Uani 1 1 d .
H37 H 0.3065 0.5927 0.6865 0.093 Uiso 1 1 calc R
C38 C 0.3261(5) 0.7276(4) 0.6919(3) 0.083(2) Uani 1 1 d .
H38 H 0.2598 0.7274 0.6808 0.100 Uiso 1 1 calc R
C39 C 0.3949(5) 0.8085(4) 0.7048(4) 0.085(2) Uani 1 1 d .
C40 C 0.4936(5) 0.8071(5) 0.7255(5) 0.120(4) Uani 1 1 d .
H40 H 0.5402 0.8613 0.7374 0.144 Uiso 1 1 calc R
C41 C 0.5211(5) 0.7275(4) 0.7282(5) 0.110(3) Uani 1 1 d .
H41 H 0.5865 0.7275 0.7413 0.132 Uiso 1 1 calc R
C42 C 0.3667(5) 0.8960(4) 0.6996(4) 0.081(2) Uani 1 1 d .
C43 C 0.2868(5) 0.9225(4) 0.7225(4) 0.089(2) Uani 1 1 d .
H43 H 0.2464 0.8834 0.7400 0.107 Uiso 1 1 calc R
C44 C 0.2654(5) 1.0058(4) 0.7200(4) 0.086(2) Uani 1 1 d .
H44 H 0.2122 1.0228 0.7367 0.104 Uiso 1 1 calc R
C45 C 0.3229(4) 1.0640(4) 0.6927(3) 0.0631(15) Uani 1 1 d .
C46 C 0.4016(5) 1.0368(4) 0.6697(4) 0.087(2) Uani 1 1 d .
H46 H 0.4406 1.0746 0.6507 0.104 Uiso 1 1 calc R
C47 C 0.4243(6) 0.9554(5) 0.6740(4) 0.096(3) Uani 1 1 d .
H47 H 0.4800 0.9401 0.6593 0.115 Uiso 1 1 calc R
C48 C 0.4827(4) 0.5562(4) 0.7107(3) 0.0611(14) Uani 1 1 d .
C49 C 0.3055(4) 1.1572(3) 0.6914(2) 0.0569(13) Uani 1 1 d .
C50 C 0.1611(4) 0.4029(5) 0.5804(2) 0.0651(16) Uani 1 1 d .
C51 C 0.1788(8) 0.4162(11) 0.5290(4) 0.181(7) Uani 1 1 d .
H51 H 0.2331 0.3982 0.5141 0.217 Uiso 1 1 calc R
C52 C 0.1176(9) 0.4567(11) 0.4973(4) 0.194(8) Uani 1 1 d .
H52 H 0.1343 0.4691 0.4630 0.233 Uiso 1 1 calc R
C53 C 0.0330(4) 0.4781(6) 0.5165(3) 0.077(2) Uani 1 1 d .
C54 C 0.0162(5) 0.4630(6) 0.5680(3) 0.097(3) Uani 1 1 d .
H54 H -0.0398 0.4779 0.5824 0.116 Uiso 1 1 calc R
C55 C 0.0789(5) 0.4263(6) 0.6000(3) 0.091(3) Uani 1 1 d .
H55 H 0.0647 0.4175 0.6354 0.109 Uiso 1 1 calc R
C56 C 0.2310(4) 0.3642(4) 0.6153(2) 0.0614(14) Uani 1 1 d .
C57 C 0.8058(9) 0.2744(8) 0.5493(3) 0.137(4) Uani 1 1 d .
H57 H 0.8446 0.2346 0.5584 0.165 Uiso 1 1 calc R
C58 C 0.6924(15) 0.3039(17) 0.4788(6) 0.260(12) Uani 1 1 d .
H58A H 0.6575 0.3191 0.5103 0.390 Uiso 1 1 calc R
H58B H 0.6475 0.2619 0.4491 0.390 Uiso 1 1 calc R
H58C H 0.7186 0.3578 0.4657 0.390 Uiso 1 1 calc R
C59 C 0.779(3) 0.203(3) 0.4526(7) 0.60(4) Uani 1 1 d .
H59A H 0.7489 0.2133 0.4181 0.895 Uiso 1 1 calc R
H59B H 0.7482 0.1440 0.4581 0.895 Uiso 1 1 calc R
H59C H 0.8490 0.2050 0.4506 0.895 Uiso 1 1 calc R
C60 C 0.1169(7) 0.4821(7) 0.7767(5) 0.129(4) Uani 1 1 d .
H60 H 0.0576 0.4597 0.7526 0.155 Uiso 1 1 calc R
C61 C 0.2141(18) 0.5977(15) 0.8421(13) 0.41(2) Uani 1 1 d .
H61A H 0.1916 0.6006 0.8783 0.618 Uiso 1 1 calc R
H61B H 0.2483 0.6568 0.8390 0.618 Uiso 1 1 calc R
H61C H 0.2586 0.5568 0.8377 0.618 Uiso 1 1 calc R
C62 C 0.0665(15) 0.6192(11) 0.7871(11) 0.328(16) Uani 1 1 d .
H62A H 0.0179 0.5845 0.7564 0.492 Uiso 1 1 calc R
H62B H 0.1013 0.6726 0.7764 0.492 Uiso 1 1 calc R
H62C H 0.0337 0.6364 0.8192 0.492 Uiso 1 1 calc R
N1 N 0.7689(10) 0.2653(8) 0.4951(3) 0.170(5) Uani 1 1 d .
N2 N 0.1337(9) 0.5675(6) 0.8007(5) 0.193(6) Uani 1 1 d .
O1 O 0.7456(3) 0.4911(2) 0.67715(17) 0.0618(9) Uani 1 1 d .
O2 O 0.9043(3) 0.4949(2) 0.67618(18) 0.0659(10) Uani 1 1 d .
O3 O 0.8727(3) 1.2359(2) 0.67051(16) 0.0587(9) Uani 1 1 d .
O4 O 1.0290(3) 1.2572(3) 0.7053(2) 0.0894(16) Uani 1 1 d .
O5 O 0.7363(3) 0.4615(3) 0.79668(15) 0.0678(11) Uani 1 1 d .
O6 O 0.8507(3) 0.3875(3) 0.76512(14) 0.0603(10) Uani 1 1 d .
O7 O 0.6664(2) 0.3052(2) 0.68164(13) 0.0431(7) Uani 1 1 d .
O8 O 0.5372(2) 0.3501(2) 0.64568(13) 0.0410(7) Uani 1 1 d .
O9 O 0.5090(3) 0.3743(2) 0.76341(13) 0.0531(8) Uani 1 1 d .
O10 O 0.3491(3) 0.3613(3) 0.76556(13) 0.0553(9) Uani 1 1 d .
O11 O 0.4190(3) 0.4875(2) 0.68906(19) 0.0685(11) Uani 1 1 d .
O12 O 0.5704(3) 0.5584(2) 0.7312(2) 0.0758(12) Uani 1 1 d .
O13 O 0.3681(3) 1.2083(2) 0.67134(16) 0.0584(9) Uani 1 1 d .
O14 O 0.2299(3) 1.1783(2) 0.71227(19) 0.0662(11) Uani 1 1 d .
O15 O 0.3077(3) 0.3458(4) 0.59540(18) 0.0814(13) Uani 1 1 d .
O16 O 0.2147(3) 0.3563(3) 0.66429(16) 0.0653(10) Uani 1 1 d .
O17 O 0.7912(3) 0.3318(3) 0.58696(16) 0.0717(11) Uani 1 1 d .
O18 O 0.1667(4) 0.4307(4) 0.7816(3) 0.1019(17) Uani 1 1 d .
O21 O 0.1597(6) 0.2575(5) 0.8169(3) 0.125(2) Uani 1 1 d D
C63 C 0.5413(13) 0.7473(10) 0.6003(8) 0.117(6) Uiso 0.50 1 d PD
C64 C 0.671(2) 0.705(2) 0.5486(15) 0.219(14) Uiso 0.50 1 d PD
C65 C 0.546(2) 0.5864(12) 0.5727(14) 0.210(13) Uiso 0.50 1 d PD
C66 C 0.956(2) 0.851(3) 0.4408(13) 0.230(16) Uiso 0.50 1 d PD
C67 C 0.811(2) 0.915(3) 0.4479(14) 0.28(2) Uiso 0.50 1 d PD
C68 C 0.904(7) 0.897(9) 0.5331(9) 0.69(8) Uiso 0.50 1 d PD
N3 N 0.5843(14) 0.6779(12) 0.5731(9) 0.159(7) Uiso 0.50 1 d PD
N4 N 0.8886(13) 0.8846(12) 0.4741(7) 0.125(5) Uiso 0.50 1 d PD
O19 O 0.5885(10) 0.8259(9) 0.6038(6) 0.123(4) Uiso 0.50 1 d PD
O20 O 1.043(3) 0.871(3) 0.4671(16) 0.337(17) Uiso 0.50 1 d PD
C69 C 0.2054(14) 0.2541(17) 0.8633(6) 0.283 Uiso 1 1 d D
H69 H 0.2730 0.2543 0.8654 0.340 Uiso 1 1 calc R
C71 C 0.0481(13) 0.2305(17) 0.9139(9) 0.308 Uiso 1 1 d D
H71A H 0.0290 0.1854 0.9358 0.462 Uiso 1 1 calc R
H71B H 0.0169 0.2085 0.8758 0.462 Uiso 1 1 calc R
H71C H 0.0275 0.2848 0.9295 0.462 Uiso 1 1 calc R
H70A H 0.2078 0.3581 0.9836 0.462 Uiso 1 1 d R
H70B H 0.2795 0.2979 0.9764 0.462 Uiso 1 1 d R
H70C H 0.1824 0.2656 1.0043 0.462 Uiso 1 1 d R
N5 N 0.1562(14) 0.2497(17) 0.9150(7) 0.349 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N5 C70 H70A 98.6 . .
N5 C70 H70B 124.3 . .
H70A C70 H70B 83.1 . .
N5 C70 H70C 119.3 . .
H70A C70 H70C 85.6 . .
H70B C70 H70C 116.3 . .
O3 Mn1 O6 94.01(15) 1_545 .
O3 Mn1 O17 90.27(16) 1_545 .
O6 Mn1 O17 175.35(15) . .
O3 Mn1 O2 132.04(15) 1_545 .
O6 Mn1 O2 88.90(17) . .
O17 Mn1 O2 89.60(18) . .
O3 Mn1 O7 98.74(14) 1_545 .
O6 Mn1 O7 88.75(14) . .
O17 Mn1 O7 88.79(15) . .
O2 Mn1 O7 129.20(13) . .
O3 Mn1 O1 172.30(14) 1_545 .
O6 Mn1 O1 89.95(14) . .
O17 Mn1 O1 85.60(15) . .
O2 Mn1 O1 54.55(13) . .
O7 Mn1 O1 74.71(12) . .
O5 Mn2 O12 109.04(18) . .
O5 Mn2 O1 91.79(17) . .
O12 Mn2 O1 94.64(16) . .
O5 Mn2 O9 94.49(16) . .
O12 Mn2 O9 91.19(16) . .
O1 Mn2 O9 169.55(14) . .
O5 Mn2 O8 149.45(14) . .
O12 Mn2 O8 101.10(15) . .
O1 Mn2 O8 90.65(14) . .
O9 Mn2 O8 79.72(12) . .
O5 Mn2 O7 94.80(13) . .
O12 Mn2 O7 155.62(16) . .
O1 Mn2 O7 79.18(13) . .
O9 Mn2 O7 91.97(12) . .
O8 Mn2 O7 55.86(10) . .
O13 Mn3 O11 173.50(17) 1_545 .
O13 Mn3 O15 99.33(18) 1_545 .
O11 Mn3 O15 86.82(19) . .
O13 Mn3 O8 92.09(13) 1_545 .
O11 Mn3 O8 89.19(14) . .
O15 Mn3 O8 97.29(15) . .
O13 Mn3 O10 88.10(15) 1_545 .
O11 Mn3 O10 86.20(16) . .
O15 Mn3 O10 131.90(14) . .
O8 Mn3 O10 130.10(12) . .
O13 Mn3 O16 97.28(15) 1_545 .
O11 Mn3 O16 84.34(15) . .
O15 Mn3 O16 56.41(15) . .
O8 Mn3 O16 153.13(12) . .
O10 Mn3 O16 75.55(13) . .
O13 Mn3 O9 90.59(15) 1_545 .
O11 Mn3 O9 83.53(15) . .
O15 Mn3 O9 168.34(17) . .
O8 Mn3 O9 76.10(11) . .
O10 Mn3 O9 54.00(11) . .
O16 Mn3 O9 128.65(12) . .
O13 Mn3 C56 103.31(17) 1_545 .
O11 Mn3 C56 81.10(17) . .
O15 Mn3 C56 28.55(17) . .
O8 Mn3 C56 124.84(17) . .
O10 Mn3 C56 103.43(17) . .
O16 Mn3 C56 28.35(16) . .
O9 Mn3 C56 153.55(16) . .
O4 Mn4 O14 99.31(16) 1_445 1_545
O4 Mn4 O18 94.91(19) 1_445 .
O14 Mn4 O18 163.6(2) 1_545 .
O4 Mn4 O16 92.02(19) 1_445 .
O14 Mn4 O16 96.47(16) 1_545 .
O18 Mn4 O16 91.2(2) . .
O4 Mn4 O21 93.0(3) 1_445 .
O14 Mn4 O21 86.0(2) 1_545 .
O18 Mn4 O21 85.1(3) . .
O16 Mn4 O21 174.0(2) . .
O4 Mn4 O10 173.54(17) 1_445 .
O14 Mn4 O10 83.71(14) 1_545 .
O18 Mn4 O10 83.01(17) . .
O16 Mn4 O10 81.94(14) . .
O21 Mn4 O10 93.0(2) . .
C6 C1 C2 117.8(5) . .
C6 C1 C13 121.8(5) . .
C2 C1 C13 120.4(5) . .
C1 C2 C3 120.5(6) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C4 C3 C2 121.9(6) . .
C4 C3 H3 119.1 . .
C2 C3 H3 119.1 . .
C3 C4 C5 117.6(5) . .
C3 C4 C7 121.6(5) . .
C5 C4 C7 120.8(5) . .
C4 C5 C6 120.1(6) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C1 C6 C5 122.1(5) . .
C1 C6 H6 119.0 . .
C5 C6 H6 119.0 . .
C12 C7 C8 116.2(6) . .
C12 C7 C4 121.8(5) . .
C8 C7 C4 121.9(6) . .
C7 C8 C9 121.2(6) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C10 C9 C8 122.4(5) . .
C10 C9 H9 118.8 . .
C8 C9 H9 118.8 . .
C11 C10 C9 116.3(5) . .
C11 C10 C14 122.5(5) . .
C9 C10 C14 121.2(4) . .
C10 C11 C12 121.7(6) . .
C10 C11 H11 119.2 . .
C12 C11 H11 119.2 . .
C7 C12 C11 122.3(6) . .
C7 C12 H12 118.8 . .
C11 C12 H12 118.8 . .
O2 C13 O1 121.4(5) . .
O2 C13 C1 120.0(5) . .
O1 C13 C1 118.6(5) . .
O4 C14 O3 123.0(4) . .
O4 C14 C10 120.6(4) . .
O3 C14 C10 116.4(5) . .
C20 C15 C16 117.6(5) . .
C20 C15 C21 121.9(5) . .
C16 C15 C21 120.5(5) . .
C15 C16 C17 120.6(6) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C18 C17 C16 121.2(6) . .
C18 C17 H17 119.4 . .
C16 C17 H17 119.4 . .
C19 C18 C17 116.7(6) . .
C19 C18 C18 122.6(7) . 2_767
C17 C18 C18 120.7(7) . 2_767
C20 C19 C18 122.0(6) . .
C20 C19 H19 119.0 . .
C18 C19 H19 119.0 . .
C19 C20 C15 121.7(6) . .
C19 C20 H20 119.1 . .
C15 C20 H20 119.1 . .
O6 C21 O5 125.7(5) . .
O6 C21 C15 116.7(5) . .
O5 C21 C15 117.5(5) . .
C23 C22 C27 118.5(4) . .
C23 C22 C28 121.6(4) . .
C27 C22 C28 119.9(4) . .
C22 C23 C24 120.1(4) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C25 C24 C23 122.1(5) . .
C25 C24 H24 119.0 . .
C23 C24 H24 119.0 . .
C24 C25 C26 117.3(4) . .
C24 C25 C25 121.6(5) . 2_656
C26 C25 C25 121.1(5) . 2_656
C27 C26 C25 121.2(5) . .
C27 C26 H26 119.4 . .
C25 C26 H26 119.4 . .
C26 C27 C22 120.9(5) . .
C26 C27 H27 119.6 . .
C22 C27 H27 119.6 . .
O7 C28 O8 119.7(4) . .
O7 C28 C22 120.7(4) . .
O8 C28 C22 119.6(4) . .
C30 C29 C34 117.1(5) . .
C30 C29 C35 121.2(5) . .
C34 C29 C35 121.6(5) . .
C29 C30 C31 120.8(6) . .
C29 C30 H30 119.6 . .
C31 C30 H30 119.6 . .
C32 C31 C30 121.8(6) . .
C32 C31 H31 119.1 . .
C30 C31 H31 119.1 . .
C31 C32 C33 116.0(6) . .
C31 C32 C32 121.5(6) . 2_667
C33 C32 C32 122.5(7) . 2_667
C34 C33 C32 122.8(6) . .
C34 C33 H33 118.6 . .
C32 C33 H33 118.6 . .
C33 C34 C29 121.2(6) . .
C33 C34 H34 119.4 . .
C29 C34 H34 119.4 . .
O10 C35 O9 121.7(4) . .
O10 C35 C29 119.3(4) . .
O9 C35 C29 119.0(4) . .
C37 C36 C41 119.6(5) . .
C37 C36 C48 119.9(5) . .
C41 C36 C48 120.6(5) . .
C36 C37 C38 120.2(6) . .
C36 C37 H37 119.9 . .
C38 C37 H37 119.9 . .
C39 C38 C37 121.0(6) . .
C39 C38 H38 119.5 . .
C37 C38 H38 119.5 . .
C38 C39 C40 117.9(5) . .
C38 C39 C42 121.7(6) . .
C40 C39 C42 120.3(6) . .
C41 C40 C39 120.8(7) . .
C41 C40 H40 119.6 . .
C39 C40 H40 119.6 . .
C40 C41 C36 120.1(6) . .
C40 C41 H41 119.9 . .
C36 C41 H41 119.9 . .
C47 C42 C43 117.5(5) . .
C47 C42 C39 119.9(6) . .
C43 C42 C39 122.5(6) . .
C42 C43 C44 121.6(6) . .
C42 C43 H43 119.2 . .
C44 C43 H43 119.2 . .
C43 C44 C45 120.1(6) . .
C43 C44 H44 120.0 . .
C45 C44 H44 120.0 . .
C46 C45 C44 117.9(5) . .
C46 C45 C49 120.0(5) . .
C44 C45 C49 121.9(5) . .
C47 C46 C45 121.6(6) . .
C47 C46 H46 119.2 . .
C45 C46 H46 119.2 . .
C46 C47 C42 121.2(6) . .
C46 C47 H47 119.4 . .
C42 C47 H47 119.4 . .
O11 C48 O12 126.1(5) . .
O11 C48 C36 116.0(5) . .
O12 C48 C36 117.9(5) . .
O13 C49 O14 125.5(4) . .
O13 C49 C45 117.1(5) . .
O14 C49 C45 117.4(5) . .
C51 C50 C55 117.9(5) . .
C51 C50 C56 120.8(5) . .
C55 C50 C56 121.2(5) . .
C50 C51 C52 121.5(7) . .
C50 C51 H51 119.2 . .
C52 C51 H51 119.2 . .
C53 C52 C51 120.4(7) . .
C53 C52 H52 119.8 . .
C51 C52 H52 119.8 . .
C54 C53 C52 116.8(5) . .
C54 C53 C53 121.9(6) . 2_566
C52 C53 C53 121.2(7) . 2_566
C53 C54 C55 122.6(6) . .
C53 C54 H54 118.7 . .
C55 C54 H54 118.7 . .
C50 C55 C54 120.7(6) . .
C50 C55 H55 119.6 . .
C54 C55 H55 119.6 . .
O16 C56 O15 122.1(5) . .
O16 C56 C50 119.3(5) . .
O15 C56 C50 118.4(5) . .
O16 C56 Mn3 68.7(3) . .
O15 C56 Mn3 55.1(3) . .
C50 C56 Mn3 161.6(4) . .
O17 C57 N1 123.5(9) . .
O17 C57 H57 118.2 . .
N1 C57 H57 118.2 . .
N1 C58 H58A 109.5 . .
N1 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
N1 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N1 C59 H59A 109.5 . .
N1 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N1 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
O18 C60 N2 128.1(10) . .
O18 C60 H60 116.0 . .
N2 C60 H60 116.0 . .
N2 C61 H61A 109.5 . .
N2 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
N2 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
N2 C62 H62A 109.5 . .
N2 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
N2 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C59 N1 C57 126.3(16) . .
C59 N1 C58 108.7(16) . .
C57 N1 C58 122.7(10) . .
C60 N2 C61 116.0(11) . .
C60 N2 C62 119.3(12) . .
C61 N2 C62 124.4(12) . .
C13 O1 Mn2 147.3(4) . .
C13 O1 Mn1 84.2(3) . .
Mn2 O1 Mn1 94.08(13) . .
C13 O2 Mn1 99.9(3) . .
C14 O3 Mn1 139.0(4) . 1_565
C14 O4 Mn4 161.2(3) . 1_665
C21 O5 Mn2 131.0(3) . .
C21 O6 Mn1 135.5(3) . .
C28 O7 Mn1 129.8(3) . .
C28 O7 Mn2 91.6(2) . .
Mn1 O7 Mn2 97.17(12) . .
C28 O8 Mn3 128.6(3) . .
C28 O8 Mn2 92.8(3) . .
Mn3 O8 Mn2 97.15(11) . .
C35 O9 Mn2 146.9(3) . .
C35 O9 Mn3 87.4(3) . .
Mn2 O9 Mn3 92.76(12) . .
C35 O10 Mn3 96.0(3) . .
C35 O10 Mn4 165.4(3) . .
Mn3 O10 Mn4 94.78(12) . .
C48 O11 Mn3 142.5(4) . .
C48 O12 Mn2 123.5(4) . .
C49 O13 Mn3 130.5(3) . 1_565
C49 O14 Mn4 135.1(3) . 1_565
C56 O15 Mn3 96.3(3) . .
C56 O16 Mn4 163.3(4) . .
C56 O16 Mn3 83.0(3) . .
Mn4 O16 Mn3 94.61(13) . .
C57 O17 Mn1 132.9(5) . .
C60 O18 Mn4 137.6(7) . .
C69 O21 Mn4 142.6(11) . .
O19 C63 N3 115.9(15) . .
O20 C66 N4 112(3) . .
C65 N3 C64 121.0(13) . .
C65 N3 C63 122.0(13) . .
C64 N3 C63 117.0(13) . .
C67 N4 C66 118.2(14) . .
C67 N4 C68 119.8(15) . .
C66 N4 C68 121.6(15) . .
O21 C69 N5 123.0(15) . .
O21 C69 H69 118.5 . .
N5 C69 H69 118.5 . .
N5 C71 H71A 109.5 . .
N5 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
N5 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C70 N5 C71 116.7(12) . .
C70 N5 C69 120.2(12) . .
C71 N5 C69 122.8(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C70 N5 1.460(9) .
C70 H70A 1.3048 .
C70 H70B 0.8768 .
C70 H70C 0.9980 .
Mn1 O3 2.066(3) 1_545
Mn1 O6 2.105(3) .
Mn1 O17 2.142(4) .
Mn1 O2 2.201(4) .
Mn1 O7 2.209(3) .
Mn1 O1 2.526(4) .
Mn2 O5 2.081(4) .
Mn2 O12 2.089(3) .
Mn2 O1 2.152(4) .
Mn2 O9 2.190(4) .
Mn2 O8 2.330(3) .
Mn2 O7 2.366(3) .
Mn3 O13 2.062(3) 1_545
Mn3 O11 2.096(4) .
Mn3 O15 2.170(4) .
Mn3 O8 2.197(3) .
Mn3 O10 2.312(3) .
Mn3 O16 2.468(4) .
Mn3 O9 2.492(3) .
Mn3 C56 2.630(5) .
Mn4 O4 2.114(4) 1_445
Mn4 O14 2.137(3) 1_545
Mn4 O18 2.137(5) .
Mn4 O16 2.153(4) .
Mn4 O21 2.195(6) .
Mn4 O10 2.313(4) .
C1 C6 1.364(8) .
C1 C2 1.367(8) .
C1 C13 1.502(7) .
C2 C3 1.394(9) .
C2 H2 0.9300 .
C3 C4 1.362(9) .
C3 H3 0.9300 .
C4 C5 1.382(8) .
C4 C7 1.492(7) .
C5 C6 1.389(8) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C12 1.359(9) .
C7 C8 1.362(8) .
C8 C9 1.380(8) .
C8 H8 0.9300 .
C9 C10 1.368(8) .
C9 H9 0.9300 .
C10 C11 1.342(8) .
C10 C14 1.511(7) .
C11 C12 1.387(9) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 O2 1.244(6) .
C13 O1 1.262(6) .
C14 O4 1.231(6) .
C14 O3 1.259(6) .
C15 C20 1.366(8) .
C15 C16 1.378(9) .
C15 C21 1.503(7) .
C16 C17 1.386(9) .
C16 H16 0.9300 .
C17 C18 1.378(9) .
C17 H17 0.9300 .
C18 C19 1.377(9) .
C18 C18 1.513(11) 2_767
C19 C20 1.352(9) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O6 1.253(6) .
C21 O5 1.255(6) .
C22 C23 1.374(7) .
C22 C27 1.380(7) .
C22 C28 1.486(6) .
C23 C24 1.383(7) .
C23 H23 0.9300 .
C24 C25 1.375(7) .
C24 H24 0.9300 .
C25 C26 1.382(7) .
C25 C25 1.511(9) 2_656
C26 C27 1.379(7) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O7 1.264(5) .
C28 O8 1.281(5) .
C29 C30 1.359(8) .
C29 C34 1.372(9) .
C29 C35 1.497(7) .
C30 C31 1.391(8) .
C30 H30 0.9300 .
C31 C32 1.359(9) .
C31 H31 0.9300 .
C32 C33 1.366(8) .
C32 C32 1.503(11) 2_667
C33 C34 1.350(9) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 O10 1.248(6) .
C35 O9 1.255(5) .
C36 C37 1.371(8) .
C36 C41 1.397(9) .
C36 C48 1.519(6) .
C37 C38 1.387(8) .
C37 H37 0.9300 .
C38 C39 1.378(9) .
C38 H38 0.9300 .
C39 C40 1.415(10) .
C39 C42 1.495(7) .
C40 C41 1.361(8) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 C47 1.370(10) .
C42 C43 1.378(9) .
C43 C44 1.379(8) .
C43 H43 0.9300 .
C44 C45 1.385(9) .
C44 H44 0.9300 .
C45 C46 1.368(8) .
C45 C49 1.504(7) .
C46 C47 1.367(8) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 O11 1.235(7) .
C48 O12 1.259(7) .
C49 O13 1.249(7) .
C49 O14 1.275(6) .
C50 C51 1.343(9) .
C50 C55 1.357(8) .
C50 C56 1.505(6) .
C51 C52 1.399(9) .
C51 H51 0.9300 .
C52 C53 1.374(9) .
C52 H52 0.9300 .
C53 C54 1.349(8) .
C53 C53 1.495(10) 2_566
C54 C55 1.379(7) .
C54 H54 0.9300 .
C55 H55 0.9300 .
C56 O16 1.258(7) .
C56 O15 1.264(7) .
C57 O17 1.214(8) .
C57 N1 1.345(11) .
C57 H57 0.9300 .
C58 N1 1.370(15) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 N1 1.322(19) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 O18 1.158(10) .
C60 N2 1.305(12) .
C60 H60 0.9300 .
C61 N2 1.377(18) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 N2 1.389(15) .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
O3 Mn1 2.066(3) 1_565
O4 Mn4 2.114(4) 1_665
O13 Mn3 2.062(3) 1_565
O14 Mn4 2.137(3) 1_565
O21 C69 1.258(9) .
C63 O19 1.243(9) .
C63 N3 1.411(9) .
C64 N3 1.411(9) .
C65 N3 1.401(9) .
C66 O20 1.258(10) .
C66 N4 1.403(9) .
C67 N4 1.402(9) .
C68 N4 1.405(9) .
C69 N5 1.494(9) .
C69 H69 0.9300 .
C71 N5 1.462(9) .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
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_4
C6 C1 C2 C3 -0.5(13) . .
C13 C1 C2 C3 178.6(7) . .
C1 C2 C3 C4 0.4(15) . .
C2 C3 C4 C5 1.2(14) . .
C2 C3 C4 C7 179.9(8) . .
C3 C4 C5 C6 -2.7(13) . .
C7 C4 C5 C6 178.6(7) . .
C2 C1 C6 C5 -1.1(13) . .
C13 C1 C6 C5 179.8(7) . .
C4 C5 C6 C1 2.7(14) . .
C3 C4 C7 C12 149.7(10) . .
C5 C4 C7 C12 -31.7(12) . .
C3 C4 C7 C8 -28.3(12) . .
C5 C4 C7 C8 150.4(8) . .
C12 C7 C8 C9 0.9(14) . .
C4 C7 C8 C9 179.0(8) . .
C7 C8 C9 C10 -1.3(14) . .
C8 C9 C10 C11 0.8(13) . .
C8 C9 C10 C14 -179.1(8) . .
C9 C10 C11 C12 0.0(15) . .
C14 C10 C11 C12 179.9(9) . .
C8 C7 C12 C11 -0.1(16) . .
C4 C7 C12 C11 -178.2(10) . .
C10 C11 C12 C7 -0.4(19) . .
C6 C1 C13 O2 5.7(9) . .
C2 C1 C13 O2 -173.4(6) . .
C6 C1 C13 O1 -173.1(7) . .
C2 C1 C13 O1 7.7(9) . .
C11 C10 C14 O4 0.3(10) . .
C9 C10 C14 O4 -179.8(7) . .
C11 C10 C14 O3 -180.0(7) . .
C9 C10 C14 O3 -0.1(9) . .
C20 C15 C16 C17 -1.9(15) . .
C21 C15 C16 C17 -180.0(9) . .
C15 C16 C17 C18 0.3(17) . .
C16 C17 C18 C19 2.7(16) . .
C16 C17 C18 C18 -179.2(11) . 2_767
C17 C18 C19 C20 -4.2(17) . .
C18 C18 C19 C20 177.7(11) 2_767 .
C18 C19 C20 C15 2.7(18) . .
C16 C15 C20 C19 0.4(15) . .
C21 C15 C20 C19 178.5(9) . .
C20 C15 C21 O6 -1.0(10) . .
C16 C15 C21 O6 177.0(7) . .
C20 C15 C21 O5 -179.0(7) . .
C16 C15 C21 O5 -1.0(10) . .
C27 C22 C23 C24 -0.1(9) . .
C28 C22 C23 C24 -178.2(5) . .
C22 C23 C24 C25 1.3(10) . .
C23 C24 C25 C26 -1.6(10) . .
C23 C24 C25 C25 179.7(6) . 2_656
C24 C25 C26 C27 0.6(11) . .
C25 C25 C26 C27 179.3(7) 2_656 .
C25 C26 C27 C22 0.6(12) . .
C23 C22 C27 C26 -0.8(10) . .
C28 C22 C27 C26 177.3(6) . .
C23 C22 C28 O7 -177.6(5) . .
C27 C22 C28 O7 4.3(7) . .
C23 C22 C28 O8 3.5(7) . .
C27 C22 C28 O8 -174.6(5) . .
C34 C29 C30 C31 -0.4(14) . .
C35 C29 C30 C31 -178.8(8) . .
C29 C30 C31 C32 -0.9(15) . .
C30 C31 C32 C33 -0.4(15) . .
C30 C31 C32 C32 178.9(10) . 2_667
C31 C32 C33 C34 3.1(18) . .
C32 C32 C33 C34 -176.2(12) 2_667 .
C32 C33 C34 C29 -4(2) . .
C30 C29 C34 C33 3.0(16) . .
C35 C29 C34 C33 -178.6(10) . .
C30 C29 C35 O10 -1.2(9) . .
C34 C29 C35 O10 -179.5(7) . .
C30 C29 C35 O9 178.2(6) . .
C34 C29 C35 O9 -0.2(10) . .
C41 C36 C37 C38 4.6(12) . .
C48 C36 C37 C38 -175.6(7) . .
C36 C37 C38 C39 -0.3(13) . .
C37 C38 C39 C40 -4.6(13) . .
C37 C38 C39 C42 177.9(7) . .
C38 C39 C40 C41 5.2(15) . .
C42 C39 C40 C41 -177.2(9) . .
C39 C40 C41 C36 -1.0(16) . .
C37 C36 C41 C40 -4.0(14) . .
C48 C36 C41 C40 176.3(8) . .
C38 C39 C42 C47 -133.9(9) . .
C40 C39 C42 C47 48.6(13) . .
C38 C39 C42 C43 49.8(13) . .
C40 C39 C42 C43 -127.7(10) . .
C47 C42 C43 C44 -0.2(13) . .
C39 C42 C43 C44 176.2(8) . .
C42 C43 C44 C45 1.9(13) . .
C43 C44 C45 C46 -1.3(12) . .
C43 C44 C45 C49 -176.9(7) . .
C44 C45 C46 C47 -0.9(12) . .
C49 C45 C46 C47 174.8(7) . .
C45 C46 C47 C42 2.6(14) . .
C43 C42 C47 C46 -2.0(14) . .
C39 C42 C47 C46 -178.6(8) . .
C37 C36 C48 O11 8.3(10) . .
C41 C36 C48 O11 -171.9(8) . .
C37 C36 C48 O12 -172.7(7) . .
C41 C36 C48 O12 7.0(11) . .
C46 C45 C49 O13 -3.5(9) . .
C44 C45 C49 O13 172.0(6) . .
C46 C45 C49 O14 178.5(6) . .
C44 C45 C49 O14 -6.0(9) . .
C55 C50 C51 C52 3(2) . .
C56 C50 C51 C52 -176.5(13) . .
C50 C51 C52 C53 -5(3) . .
C51 C52 C53 C54 4(2) . .
C51 C52 C53 C53 179.6(14) . 2_566
C52 C53 C54 C55 -1.2(16) . .
C53 C53 C54 C55 -177.1(10) 2_566 .
C51 C50 C55 C54 -0.3(15) . .
C56 C50 C55 C54 179.0(8) . .
C53 C54 C55 C50 -0.5(15) . .
C51 C50 C56 O16 176.8(10) . .
C55 C50 C56 O16 -2.4(10) . .
C51 C50 C56 O15 1.1(13) . .
C55 C50 C56 O15 -178.2(7) . .
C51 C50 C56 Mn3 65.3(18) . .
C55 C50 C56 Mn3 -114.0(14) . .
O13 Mn3 C56 O16 80.5(3) 1_545 .
O11 Mn3 C56 O16 -94.6(3) . .
O15 Mn3 C56 O16 165.6(6) . .
O8 Mn3 C56 O16 -177.3(3) . .
O10 Mn3 C56 O16 -10.7(3) . .
O9 Mn3 C56 O16 -39.4(5) . .
O13 Mn3 C56 O15 -85.0(4) 1_545 .
O11 Mn3 C56 O15 99.8(4) . .
O8 Mn3 C56 O15 17.1(4) . .
O10 Mn3 C56 O15 -176.3(4) . .
O16 Mn3 C56 O15 -165.6(6) . .
O9 Mn3 C56 O15 155.0(4) . .
O13 Mn3 C56 C50 -160.0(14) 1_545 .
O11 Mn3 C56 C50 24.9(14) . .
O15 Mn3 C56 C50 -74.9(14) . .
O8 Mn3 C56 C50 -57.8(14) . .
O10 Mn3 C56 C50 108.8(14) . .
O16 Mn3 C56 C50 119.5(15) . .
O9 Mn3 C56 C50 80.1(15) . .
O17 C57 N1 C59 -178(3) . .
O17 C57 N1 C58 -17(3) . .
O18 C60 N2 C61 -9(3) . .
O18 C60 N2 C62 176.9(17) . .
O2 C13 O1 Mn2 89.3(7) . .
C1 C13 O1 Mn2 -91.8(7) . .
O2 C13 O1 Mn1 0.8(5) . .
C1 C13 O1 Mn1 179.6(5) . .
O5 Mn2 O1 C13 -18.1(6) . .
O12 Mn2 O1 C13 91.1(6) . .
O9 Mn2 O1 C13 -145.1(7) . .
O8 Mn2 O1 C13 -167.7(6) . .
O7 Mn2 O1 C13 -112.7(6) . .
O5 Mn2 O1 Mn1 67.51(16) . .
O12 Mn2 O1 Mn1 176.78(16) . .
O9 Mn2 O1 Mn1 -59.5(8) . .
O8 Mn2 O1 Mn1 -82.03(13) . .
O7 Mn2 O1 Mn1 -27.03(11) . .
O3 Mn1 O1 C13 -150.8(10) 1_545 .
O6 Mn1 O1 C13 88.2(3) . .
O17 Mn1 O1 C13 -93.1(3) . .
O2 Mn1 O1 C13 -0.5(3) . .
O7 Mn1 O1 C13 176.9(3) . .
O3 Mn1 O1 Mn2 62.0(11) 1_545 .
O6 Mn1 O1 Mn2 -59.00(16) . .
O17 Mn1 O1 Mn2 119.66(18) . .
O2 Mn1 O1 Mn2 -147.7(2) . .
O7 Mn1 O1 Mn2 29.71(13) . .
O1 C13 O2 Mn1 -0.9(6) . .
C1 C13 O2 Mn1 -179.7(4) . .
O3 Mn1 O2 C13 175.3(3) 1_545 .
O6 Mn1 O2 C13 -90.2(3) . .
O17 Mn1 O2 C13 85.4(3) . .
O7 Mn1 O2 C13 -2.8(4) . .
O1 Mn1 O2 C13 0.5(3) . .
O4 C14 O3 Mn1 -18.1(9) . 1_565
C10 C14 O3 Mn1 162.2(4) . 1_565
O3 C14 O4 Mn4 -177.1(12) . 1_665
C10 C14 O4 Mn4 2.6(19) . 1_665
O6 C21 O5 Mn2 6.7(9) . .
C15 C21 O5 Mn2 -175.5(4) . .
O12 Mn2 O5 C21 -150.7(5) . .
O1 Mn2 O5 C21 -55.1(5) . .
O9 Mn2 O5 C21 116.5(5) . .
O8 Mn2 O5 C21 39.2(7) . .
O7 Mn2 O5 C21 24.1(5) . .
O5 C21 O6 Mn1 9.8(9) . .
C15 C21 O6 Mn1 -168.1(4) . .
O3 Mn1 O6 C21 -151.2(5) 1_545 .
O17 Mn1 O6 C21 5(2) . .
O2 Mn1 O6 C21 76.7(5) . .
O7 Mn1 O6 C21 -52.6(5) . .
O1 Mn1 O6 C21 22.1(5) . .
O8 C28 O7 Mn1 -99.5(4) . .
C22 C28 O7 Mn1 81.6(5) . .
O8 C28 O7 Mn2 1.2(4) . .
C22 C28 O7 Mn2 -177.7(4) . .
O3 Mn1 O7 C28 -104.7(4) 1_545 .
O6 Mn1 O7 C28 161.5(4) . .
O17 Mn1 O7 C28 -14.6(4) . .
O2 Mn1 O7 C28 73.9(4) . .
O1 Mn1 O7 C28 71.2(4) . .
O3 Mn1 O7 Mn2 157.20(13) 1_545 .
O6 Mn1 O7 Mn2 63.34(14) . .
O17 Mn1 O7 Mn2 -112.72(15) . .
O2 Mn1 O7 Mn2 -24.2(2) . .
O1 Mn1 O7 Mn2 -26.95(12) . .
O5 Mn2 O7 C28 170.2(3) . .
O12 Mn2 O7 C28 -21.8(5) . .
O1 Mn2 O7 C28 -98.9(3) . .
O9 Mn2 O7 C28 75.5(3) . .
O8 Mn2 O7 C28 -0.7(2) . .
O5 Mn2 O7 Mn1 -59.42(16) . .
O12 Mn2 O7 Mn1 108.6(3) . .
O1 Mn2 O7 Mn1 31.49(14) . .
O9 Mn2 O7 Mn1 -154.10(13) . .
O8 Mn2 O7 Mn1 129.74(16) . .
O7 C28 O8 Mn3 -102.7(4) . .
C22 C28 O8 Mn3 76.2(5) . .
O7 C28 O8 Mn2 -1.2(4) . .
C22 C28 O8 Mn2 177.7(4) . .
O13 Mn3 O8 C28 -17.7(4) 1_545 .
O11 Mn3 O8 C28 156.0(4) . .
O15 Mn3 O8 C28 -117.3(4) . .
O10 Mn3 O8 C28 71.6(4) . .
O16 Mn3 O8 C28 -128.3(4) . .
O9 Mn3 O8 C28 72.4(3) . .
C56 Mn3 O8 C28 -125.5(4) . .
O13 Mn3 O8 Mn2 -117.10(14) 1_545 .
O11 Mn3 O8 Mn2 56.53(15) . .
O15 Mn3 O8 Mn2 143.22(16) . .
O10 Mn3 O8 Mn2 -27.82(19) . .
O16 Mn3 O8 Mn2 132.3(3) . .
O9 Mn3 O8 Mn2 -27.00(11) . .
C56 Mn3 O8 Mn2 135.08(16) . .
O5 Mn2 O8 C28 -17.5(4) . .
O12 Mn2 O8 C28 172.0(3) . .
O1 Mn2 O8 C28 77.1(3) . .
O9 Mn2 O8 C28 -98.8(3) . .
O7 Mn2 O8 C28 0.7(2) . .
O5 Mn2 O8 Mn3 112.0(3) . .
O12 Mn2 O8 Mn3 -58.56(16) . .
O1 Mn2 O8 Mn3 -153.42(13) . .
O9 Mn2 O8 Mn3 30.63(12) . .
O7 Mn2 O8 Mn3 130.15(16) . .
O10 C35 O9 Mn2 100.4(7) . .
C29 C35 O9 Mn2 -78.9(7) . .
O10 C35 O9 Mn3 9.3(5) . .
C29 C35 O9 Mn3 -170.0(4) . .
O5 Mn2 O9 C35 94.2(6) . .
O12 Mn2 O9 C35 -15.0(6) . .
O1 Mn2 O9 C35 -139.0(8) . .
O8 Mn2 O9 C35 -116.1(6) . .
O7 Mn2 O9 C35 -170.8(6) . .
O5 Mn2 O9 Mn3 -176.24(13) . .
O12 Mn2 O9 Mn3 74.56(16) . .
O1 Mn2 O9 Mn3 -49.4(8) . .
O8 Mn2 O9 Mn3 -26.51(10) . .
O7 Mn2 O9 Mn3 -81.27(12) . .
O13 Mn3 O9 C35 -92.5(3) 1_545 .
O11 Mn3 O9 C35 84.7(3) . .
O15 Mn3 O9 C35 119.0(7) . .
O8 Mn3 O9 C35 175.5(3) . .
O10 Mn3 O9 C35 -5.3(3) . .
O16 Mn3 O9 C35 7.3(3) . .
C56 Mn3 O9 C35 30.0(5) . .
O13 Mn3 O9 Mn2 120.68(14) 1_545 .
O11 Mn3 O9 Mn2 -62.09(15) . .
O15 Mn3 O9 Mn2 -27.8(7) . .
O8 Mn3 O9 Mn2 28.67(11) . .
O10 Mn3 O9 Mn2 -152.10(19) . .
O16 Mn3 O9 Mn2 -139.51(14) . .
C56 Mn3 O9 Mn2 -116.8(3) . .
O9 C35 O10 Mn3 -10.1(5) . .
C29 C35 O10 Mn3 169.3(4) . .
O9 C35 O10 Mn4 127.1(11) . .
C29 C35 O10 Mn4 -53.6(15) . .
O13 Mn3 O10 C35 97.4(3) 1_545 .
O11 Mn3 O10 C35 -79.4(3) . .
O15 Mn3 O10 C35 -161.7(3) . .
O8 Mn3 O10 C35 6.3(4) . .
O16 Mn3 O10 C35 -164.6(3) . .
O9 Mn3 O10 C35 5.3(3) . .
C56 Mn3 O10 C35 -159.3(3) . .
O13 Mn3 O10 Mn4 -72.64(15) 1_545 .
O11 Mn3 O10 Mn4 110.50(16) . .
O15 Mn3 O10 Mn4 28.2(3) . .
O8 Mn3 O10 Mn4 -163.77(11) . .
O16 Mn3 O10 Mn4 25.38(13) . .
O9 Mn3 O10 Mn4 -164.7(2) . .
C56 Mn3 O10 Mn4 30.60(18) . .
O4 Mn4 O10 C35 173.3(15) 1_445 .
O14 Mn4 O10 C35 -68.5(13) 1_545 .
O18 Mn4 O10 C35 101.9(13) . .
O16 Mn4 O10 C35 -165.9(13) . .
O21 Mn4 O10 C35 17.1(13) . .
O4 Mn4 O10 Mn3 -49.4(15) 1_445 .
O14 Mn4 O10 Mn3 68.76(16) 1_545 .
O18 Mn4 O10 Mn3 -120.9(2) . .
O16 Mn4 O10 Mn3 -28.71(15) . .
O21 Mn4 O10 Mn3 154.4(2) . .
O12 C48 O11 Mn3 7.1(12) . .
C36 C48 O11 Mn3 -174.1(5) . .
O13 Mn3 O11 C48 53.3(17) 1_545 .
O15 Mn3 O11 C48 -145.4(7) . .
O8 Mn3 O11 C48 -48.1(7) . .
O10 Mn3 O11 C48 82.2(7) . .
O16 Mn3 O11 C48 158.0(7) . .
O9 Mn3 O11 C48 28.0(7) . .
C56 Mn3 O11 C48 -173.6(8) . .
O11 C48 O12 Mn2 6.0(10) . .
C36 C48 O12 Mn2 -172.8(4) . .
O5 Mn2 O12 C48 -149.4(5) . .
O1 Mn2 O12 C48 117.1(5) . .
O9 Mn2 O12 C48 -54.2(5) . .
O8 Mn2 O12 C48 25.6(5) . .
O7 Mn2 O12 C48 43.2(7) . .
O14 C49 O13 Mn3 11.8(9) . 1_565
C45 C49 O13 Mn3 -166.1(4) . 1_565
O13 C49 O14 Mn4 -12.3(9) . 1_565
C45 C49 O14 Mn4 165.5(4) . 1_565
O16 C56 O15 Mn3 -15.9(6) . .
C50 C56 O15 Mn3 159.7(5) . .
O13 Mn3 O15 C56 100.7(4) 1_545 .
O11 Mn3 O15 C56 -77.2(4) . .
O8 Mn3 O15 C56 -165.9(4) . .
O10 Mn3 O15 C56 4.9(5) . .
O16 Mn3 O15 C56 8.2(3) . .
O9 Mn3 O15 C56 -111.3(7) . .
O15 C56 O16 Mn4 -68.7(15) . .
C50 C56 O16 Mn4 115.8(12) . .
Mn3 C56 O16 Mn4 -82.6(12) . .
O15 C56 O16 Mn3 14.0(6) . .
C50 C56 O16 Mn3 -161.6(5) . .
O4 Mn4 O16 C56 -74.6(13) 1_445 .
O14 Mn4 O16 C56 25.0(13) 1_545 .
O18 Mn4 O16 C56 -169.6(13) . .
O21 Mn4 O16 C56 139(2) . .
O10 Mn4 O16 C56 107.6(13) . .
O4 Mn4 O16 Mn3 -155.55(16) 1_445 .
O14 Mn4 O16 Mn3 -55.94(16) 1_545 .
O18 Mn4 O16 Mn3 109.50(18) . .
O21 Mn4 O16 Mn3 58(2) . .
O10 Mn4 O16 Mn3 26.73(13) . .
O13 Mn3 O16 C56 -104.6(3) 1_545 .
O11 Mn3 O16 C56 81.7(3) . .
O15 Mn3 O16 C56 -8.2(3) . .
O8 Mn3 O16 C56 4.9(5) . .
O10 Mn3 O16 C56 169.3(3) . .
O9 Mn3 O16 C56 158.8(3) . .
O13 Mn3 O16 Mn4 58.74(17) 1_545 .
O11 Mn3 O16 Mn4 -114.92(18) . .
O15 Mn3 O16 Mn4 155.1(2) . .
O8 Mn3 O16 Mn4 168.2(2) . .
O10 Mn3 O16 Mn4 -27.40(15) . .
O9 Mn3 O16 Mn4 -37.9(2) . .
C56 Mn3 O16 Mn4 163.3(4) . .
N1 C57 O17 Mn1 172.9(9) . .
O3 Mn1 O17 C57 -7.2(10) 1_545 .
O6 Mn1 O17 C57 -164(2) . .
O2 Mn1 O17 C57 124.8(10) . .
O7 Mn1 O17 C57 -105.9(10) . .
O1 Mn1 O17 C57 179.3(10) . .
N2 C60 O18 Mn4 -161.9(11) . .
O4 Mn4 O18 C60 -30.9(11) 1_445 .
O14 Mn4 O18 C60 179.2(10) 1_545 .
O16 Mn4 O18 C60 61.3(11) . .
O21 Mn4 O18 C60 -123.4(11) . .
O10 Mn4 O18 C60 143.0(11) . .
O4 Mn4 O21 C69 180(2) 1_445 .
O14 Mn4 O21 C69 81(2) 1_545 .
O18 Mn4 O21 C69 -86(2) . .
O16 Mn4 O21 C69 -34(3) . .
O10 Mn4 O21 C69 -3(2) . .
O19 C63 N3 C65 171(2) . .
O19 C63 N3 C64 -6(3) . .
O20 C66 N4 C67 145(4) . .
O20 C66 N4 C68 -28(9) . .
Mn4 O21 C69 N5 155.6(15) . .
O21 C69 N5 C70 -161(2) . .
O21 C69 N5 C71 13(4) . .
