#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:48:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180449 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/18/7211887.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_7211887
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            'C65 H53 Mn4 N3 O19'
_chemical_formula_weight         1413.90
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0693
_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
_platon_squeeze_details
;
;
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     802
_refine_ls_number_reflns         16813
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0635
_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)+(0.1314P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.1980
_reflns_number_gt                11777
_reflns_number_total             16813
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916168f.txt
_cod_data_source_block           1_Squeeze
_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               7211887
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
Mn1 Mn 0.82541(4) 0.35638(3) 0.67658(2) 0.03919(15) Uani 1 1 d .
Mn2 Mn 0.63215(4) 0.44381(3) 0.72615(2) 0.03928(15) Uani 1 1 d .
Mn3 Mn 0.39127(3) 0.34596(3) 0.67525(2) 0.03680(15) Uani 1 1 d .
Mn4 Mn 0.18134(4) 0.30157(4) 0.73739(3) 0.05147(17) Uani 1 1 d .
C1 C 0.8505(3) 0.6331(2) 0.67737(18) 0.0556(10) Uani 1 1 d .
C2 C 0.7753(4) 0.6787(3) 0.6841(3) 0.0934(18) Uani 1 1 d .
H2 H 0.7124 0.6475 0.6880 0.112 Uiso 1 1 calc R
C3 C 0.7915(4) 0.7713(3) 0.6851(3) 0.105(2) Uani 1 1 d .
H3 H 0.7393 0.8009 0.6902 0.126 Uiso 1 1 calc R
C4 C 0.8815(3) 0.8194(3) 0.6789(2) 0.0644(11) Uani 1 1 d .
C5 C 0.9573(3) 0.7733(3) 0.6711(3) 0.0883(18) Uani 1 1 d .
H5 H 1.0196 0.8042 0.6660 0.106 Uiso 1 1 calc R
C6 C 0.9414(4) 0.6818(3) 0.6707(3) 0.0862(17) Uani 1 1 d .
H6 H 0.9937 0.6523 0.6658 0.103 Uiso 1 1 calc R
C7 C 0.8989(3) 0.9189(3) 0.6804(2) 0.0640(11) Uani 1 1 d .
C8 C 0.8240(4) 0.9581(3) 0.6628(3) 0.103(2) Uani 1 1 d .
H8 H 0.7612 0.9224 0.6490 0.123 Uiso 1 1 calc R
C9 C 0.8409(3) 1.0507(3) 0.6656(3) 0.0878(17) Uani 1 1 d .
H9 H 0.7886 1.0756 0.6535 0.105 Uiso 1 1 calc R
C10 C 0.9312(3) 1.1066(2) 0.68519(18) 0.0544(9) Uani 1 1 d .
C11 C 1.0044(4) 1.0675(3) 0.7023(3) 0.123(3) Uani 1 1 d .
H11 H 1.0673 1.1032 0.7158 0.147 Uiso 1 1 calc R
C12 C 0.9881(4) 0.9747(3) 0.7004(4) 0.124(3) Uani 1 1 d .
H12 H 1.0403 0.9504 0.7133 0.149 Uiso 1 1 calc R
C13 C 0.8334(3) 0.5341(2) 0.67716(16) 0.0510(9) Uani 1 1 d .
C14 C 0.9471(3) 1.2075(2) 0.68729(17) 0.0488(9) Uani 1 1 d .
C15 C 0.8692(3) 0.4511(3) 0.86162(16) 0.0664(11) Uani 1 1 d .
C16 C 0.8373(4) 0.5036(5) 0.9055(2) 0.108(2) Uani 1 1 d .
H16 H 0.7813 0.5274 0.8989 0.130 Uiso 1 1 calc R
C17 C 0.8878(4) 0.5212(5) 0.9593(2) 0.118(3) Uani 1 1 d .
H17 H 0.8636 0.5550 0.9885 0.141 Uiso 1 1 calc R
C18 C 0.9730(4) 0.4901(4) 0.97110(18) 0.0861(16) Uani 1 1 d .
C19 C 1.0063(5) 0.4427(5) 0.9254(2) 0.123(3) Uani 1 1 d .
H19 H 1.0658 0.4239 0.9309 0.148 Uiso 1 1 calc R
C20 C 0.9548(4) 0.4226(5) 0.8728(2) 0.108(2) Uani 1 1 d .
H20 H 0.9789 0.3884 0.8437 0.130 Uiso 1 1 calc R
C21 C 0.8140(3) 0.4312(3) 0.80316(16) 0.0550(9) Uani 1 1 d .
C22 C 0.5655(2) 0.2068(2) 0.60053(14) 0.0426(8) Uani 1 1 d .
C23 C 0.4871(3) 0.1926(3) 0.55927(16) 0.0577(10) Uani 1 1 d .
H23 H 0.4506 0.2371 0.5573 0.069 Uiso 1 1 calc R
C24 C 0.4621(3) 0.1115(3) 0.52019(17) 0.0637(12) Uani 1 1 d .
H24 H 0.4086 0.1027 0.4923 0.076 Uiso 1 1 calc R
C25 C 0.5139(3) 0.0436(2) 0.52136(15) 0.0500(9) Uani 1 1 d .
C26 C 0.5939(3) 0.0606(3) 0.5631(2) 0.0813(16) Uani 1 1 d .
H26 H 0.6314 0.0167 0.5650 0.098 Uiso 1 1 calc R
C27 C 0.6193(3) 0.1403(3) 0.60192(19) 0.0722(14) Uani 1 1 d .
H27 H 0.6735 0.1497 0.6295 0.087 Uiso 1 1 calc R
C28 C 0.5917(2) 0.2915(2) 0.64480(13) 0.0383(7) Uani 1 1 d .
C29 C 0.4548(3) 0.4149(3) 0.85235(15) 0.0566(10) Uani 1 1 d .
C30 C 0.3793(3) 0.4264(4) 0.88277(18) 0.0916(19) Uani 1 1 d .
H30 H 0.3143 0.4118 0.8646 0.110 Uiso 1 1 calc R
C31 C 0.3968(4) 0.4596(5) 0.94033(18) 0.098(2) Uani 1 1 d .
H31 H 0.3433 0.4672 0.9598 0.117 Uiso 1 1 calc R
C32 C 0.4901(3) 0.4815(4) 0.96910(17) 0.0797(15) Uani 1 1 d .
C33 C 0.5653(4) 0.4665(6) 0.9376(2) 0.145(4) Uani 1 1 d .
H33 H 0.6300 0.4773 0.9557 0.174 Uiso 1 1 calc R
C34 C 0.5483(4) 0.4366(6) 0.8807(2) 0.128(3) Uani 1 1 d .
H34 H 0.6018 0.4309 0.8609 0.153 Uiso 1 1 calc R
C35 C 0.4362(3) 0.3812(2) 0.79003(14) 0.0440(8) Uani 1 1 d .
C36 C 0.4513(3) 0.6454(3) 0.7111(2) 0.0674(12) Uani 1 1 d .
C37 C 0.3539(3) 0.6465(3) 0.6951(2) 0.0752(14) Uani 1 1 d .
H37 H 0.3065 0.5926 0.6858 0.090 Uiso 1 1 calc R
C38 C 0.3257(4) 0.7276(3) 0.6925(3) 0.0830(15) Uani 1 1 d .
H38 H 0.2592 0.7275 0.6820 0.100 Uiso 1 1 calc R
C39 C 0.3952(4) 0.8089(3) 0.7054(3) 0.0818(15) Uani 1 1 d .
C40 C 0.4936(4) 0.8077(3) 0.7246(4) 0.122(3) Uani 1 1 d .
H40 H 0.5408 0.8617 0.7352 0.147 Uiso 1 1 calc R
C41 C 0.5209(4) 0.7267(3) 0.7278(3) 0.108(2) Uani 1 1 d .
H41 H 0.5861 0.7265 0.7412 0.130 Uiso 1 1 calc R
C42 C 0.3662(4) 0.8957(3) 0.6996(3) 0.0811(15) Uani 1 1 d .
C43 C 0.2869(4) 0.9225(3) 0.7226(3) 0.0899(18) Uani 1 1 d .
H43 H 0.2465 0.8836 0.7403 0.108 Uiso 1 1 calc R
C44 C 0.2657(4) 1.0061(3) 0.7201(3) 0.0869(17) Uani 1 1 d .
H44 H 0.2124 1.0232 0.7366 0.104 Uiso 1 1 calc R
C45 C 0.3234(3) 1.0644(3) 0.6931(2) 0.0620(11) Uani 1 1 d .
C46 C 0.4009(4) 1.0365(3) 0.6693(3) 0.0852(16) Uani 1 1 d .
H46 H 0.4385 1.0735 0.6494 0.102 Uiso 1 1 calc R
C47 C 0.4243(4) 0.9560(3) 0.6739(3) 0.0950(19) Uani 1 1 d .
H47 H 0.4804 0.9412 0.6595 0.114 Uiso 1 1 calc R
C48 C 0.4829(3) 0.5567(3) 0.7112(2) 0.0603(11) Uani 1 1 d .
C49 C 0.3055(3) 1.1573(3) 0.69127(18) 0.0560(10) Uani 1 1 d .
C50 C 0.1608(3) 0.4025(3) 0.58039(17) 0.0646(12) Uani 1 1 d .
C51 C 0.1800(6) 0.4182(7) 0.5297(3) 0.177(5) Uani 1 1 d .
H51 H 0.2366 0.4034 0.5158 0.213 Uiso 1 1 calc R
C52 C 0.1174(6) 0.4564(8) 0.4969(3) 0.194(6) Uani 1 1 d .
H52 H 0.1329 0.4666 0.4620 0.233 Uiso 1 1 calc R
C53 C 0.0328(3) 0.4789(4) 0.51641(19) 0.0744(14) Uani 1 1 d .
C54 C 0.0171(4) 0.4650(4) 0.5687(2) 0.093(2) Uani 1 1 d .
H54 H -0.0377 0.4817 0.5837 0.112 Uiso 1 1 calc R
C55 C 0.0791(4) 0.4274(4) 0.6003(2) 0.0899(18) Uani 1 1 d .
H55 H 0.0649 0.4187 0.6357 0.108 Uiso 1 1 calc R
C56 C 0.2311(3) 0.3643(3) 0.61483(18) 0.0601(10) Uani 1 1 d .
C57 C 0.8044(6) 0.2745(5) 0.5496(2) 0.129(3) Uani 1 1 d .
H57 H 0.8417 0.2338 0.5591 0.155 Uiso 1 1 calc R
C58 C 0.6966(10) 0.3070(11) 0.4803(4) 0.245(8) Uani 1 1 d .
H58A H 0.6646 0.3259 0.5124 0.368 Uiso 1 1 calc R
H58B H 0.6485 0.2662 0.4516 0.368 Uiso 1 1 calc R
H58C H 0.7255 0.3589 0.4661 0.368 Uiso 1 1 calc R
C59 C 0.7823(18) 0.1965(17) 0.4533(5) 0.51(2) Uani 1 1 d .
H59A H 0.8332 0.2206 0.4325 0.763 Uiso 1 1 calc R
H59B H 0.7211 0.1728 0.4284 0.763 Uiso 1 1 calc R
H59C H 0.8017 0.1490 0.4694 0.763 Uiso 1 1 calc R
C60 C 0.1183(5) 0.4813(5) 0.7761(4) 0.132(3) Uani 1 1 d .
H60 H 0.0604 0.4595 0.7508 0.159 Uiso 1 1 calc R
C61 C 0.2195(12) 0.6008(10) 0.8399(7) 0.351(13) Uani 1 1 d .
H61A H 0.2042 0.5964 0.8771 0.527 Uiso 1 1 calc R
H61B H 0.2453 0.6630 0.8389 0.527 Uiso 1 1 calc R
H61C H 0.2683 0.5659 0.8303 0.527 Uiso 1 1 calc R
C62 C 0.0673(10) 0.6235(8) 0.7913(7) 0.306(10) Uani 1 1 d .
H62A H 0.0143 0.5900 0.7626 0.458 Uiso 1 1 calc R
H62B H 0.1019 0.6753 0.7788 0.458 Uiso 1 1 calc R
H62C H 0.0404 0.6431 0.8251 0.458 Uiso 1 1 calc R
N1 N 0.7689(7) 0.2645(6) 0.4957(2) 0.163(3) Uani 1 1 d .
N2 N 0.1339(7) 0.5680(4) 0.8018(4) 0.198(4) Uani 1 1 d .
O1 O 0.7456(2) 0.49139(18) 0.67726(12) 0.0619(7) Uani 1 1 d .
O2 O 0.9045(2) 0.49520(18) 0.67647(13) 0.0667(8) Uani 1 1 d .
O3 O 0.8727(2) 1.23592(17) 0.67049(12) 0.0591(7) Uani 1 1 d .
O4 O 1.0291(2) 1.25672(19) 0.70540(18) 0.0879(11) Uani 1 1 d .
O5 O 0.7364(2) 0.4619(2) 0.79679(11) 0.0684(8) Uani 1 1 d .
O6 O 0.8509(2) 0.38747(19) 0.76508(10) 0.0604(7) Uani 1 1 d .
O7 O 0.66646(16) 0.30525(15) 0.68169(9) 0.0421(5) Uani 1 1 d .
O8 O 0.53753(16) 0.35040(14) 0.64584(9) 0.0408(5) Uani 1 1 d .
O9 O 0.50923(18) 0.37432(18) 0.76344(10) 0.0530(6) Uani 1 1 d .
O10 O 0.34916(18) 0.36086(19) 0.76569(10) 0.0550(6) Uani 1 1 d .
O11 O 0.4190(2) 0.48734(18) 0.68951(14) 0.0686(8) Uani 1 1 d .
O12 O 0.5702(2) 0.55861(18) 0.73113(15) 0.0753(9) Uani 1 1 d .
O13 O 0.3679(2) 1.20810(17) 0.67144(12) 0.0581(7) Uani 1 1 d .
O14 O 0.22976(19) 1.17793(18) 0.71195(14) 0.0663(8) Uani 1 1 d .
O15 O 0.3075(2) 0.3460(3) 0.59533(13) 0.0803(10) Uani 1 1 d .
O16 O 0.2147(2) 0.3570(2) 0.66452(12) 0.0657(7) Uani 1 1 d .
O17 O 0.7917(2) 0.3320(2) 0.58684(12) 0.0708(8) Uani 1 1 d .
O18 O 0.1667(3) 0.4307(3) 0.78123(19) 0.1021(13) Uani 1 1 d .
O21 O 0.1589(4) 0.2575(3) 0.81717(19) 0.1258(16) Uani 1 1 d D
C69 C 0.2115(10) 0.2383(11) 0.8572(5) 0.283 Uiso 1 1 d D
H69 H 0.2741 0.2249 0.8556 0.340 Uiso 1 1 calc R
C71 C 0.0477(10) 0.2300(12) 0.9009(7) 0.308 Uiso 1 1 d D
H71A H 0.0189 0.1829 0.9193 0.462 Uiso 1 1 calc R
H71B H 0.0223 0.2142 0.8616 0.462 Uiso 1 1 calc R
H71C H 0.0309 0.2858 0.9175 0.462 Uiso 1 1 calc R
C70 C 0.2074(11) 0.2804(11) 0.9636(6) 0.290 Uiso 1 1 d D
H70A H 0.2155 0.3450 0.9699 0.435 Uiso 1 1 calc R
H70B H 0.2715 0.2651 0.9670 0.435 Uiso 1 1 calc R
H70C H 0.1694 0.2574 0.9909 0.435 Uiso 1 1 calc R
N5 N 0.1558(11) 0.2407(12) 0.9076(6) 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
O3 Mn1 O6 93.96(11) 1_545 .
O3 Mn1 O17 90.26(12) 1_545 .
O6 Mn1 O17 175.50(10) . .
O3 Mn1 O2 132.05(11) 1_545 .
O6 Mn1 O2 88.68(13) . .
O17 Mn1 O2 89.66(13) . .
O3 Mn1 O7 98.78(10) 1_545 .
O6 Mn1 O7 88.77(10) . .
O17 Mn1 O7 89.03(11) . .
O2 Mn1 O7 129.16(9) . .
O5 Mn2 O12 108.88(13) . .
O5 Mn2 O1 91.75(12) . .
O12 Mn2 O1 94.48(12) . .
O5 Mn2 O9 94.48(12) . .
O12 Mn2 O9 91.23(11) . .
O1 Mn2 O9 169.73(10) . .
O5 Mn2 O8 149.70(10) . .
O12 Mn2 O8 101.03(11) . .
O1 Mn2 O8 90.71(10) . .
O9 Mn2 O8 79.80(9) . .
O5 Mn2 O7 94.97(10) . .
O12 Mn2 O7 155.60(11) . .
O1 Mn2 O7 79.32(9) . .
O9 Mn2 O7 91.99(9) . .
O8 Mn2 O7 55.91(8) . .
O13 Mn3 O11 173.15(12) 1_545 .
O13 Mn3 O15 99.39(13) 1_545 .
O11 Mn3 O15 87.03(14) . .
O13 Mn3 O8 92.28(10) 1_545 .
O11 Mn3 O8 89.23(10) . .
O15 Mn3 O8 97.44(11) . .
O13 Mn3 O10 87.81(11) 1_545 .
O11 Mn3 O10 86.11(12) . .
O15 Mn3 O10 131.93(10) . .
O8 Mn3 O10 129.93(9) . .
O13 Mn3 O16 97.40(11) 1_545 .
O11 Mn3 O16 84.12(11) . .
O15 Mn3 O16 56.45(11) . .
O8 Mn3 O16 153.25(9) . .
O10 Mn3 O16 75.53(10) . .
O13 Mn3 O9 90.57(11) 1_545 .
O11 Mn3 O9 83.31(11) . .
O15 Mn3 O9 168.33(12) . .
O8 Mn3 O9 75.95(8) . .
O10 Mn3 O9 53.99(8) . .
O16 Mn3 O9 128.55(9) . .
O13 Mn3 C56 103.32(13) 1_545 .
O11 Mn3 C56 81.22(13) . .
O15 Mn3 C56 28.25(12) . .
O8 Mn3 C56 124.68(12) . .
O10 Mn3 C56 103.76(12) . .
O16 Mn3 C56 28.66(12) . .
O9 Mn3 C56 153.78(11) . .
O4 Mn4 O18 95.06(14) 1_445 .
O4 Mn4 O14 99.02(12) 1_445 1_545
O18 Mn4 O14 163.89(15) . 1_545
O4 Mn4 O16 92.23(14) 1_445 .
O18 Mn4 O16 90.59(16) . .
O14 Mn4 O16 96.62(12) 1_545 .
O4 Mn4 O21 92.62(19) 1_445 .
O18 Mn4 O21 85.29(19) . .
O14 Mn4 O21 86.29(16) 1_545 .
O16 Mn4 O21 173.89(17) . .
O4 Mn4 O10 173.91(12) 1_445 .
O18 Mn4 O10 83.12(13) . .
O14 Mn4 O10 83.64(11) 1_545 .
O16 Mn4 O10 82.00(11) . .
O21 Mn4 O10 93.02(16) . .
C2 C1 C6 117.3(4) . .
C2 C1 C13 120.8(4) . .
C6 C1 C13 121.9(3) . .
C1 C2 C3 120.8(4) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C4 C3 C2 121.7(4) . .
C4 C3 H3 119.2 . .
C2 C3 H3 119.2 . .
C3 C4 C5 117.7(4) . .
C3 C4 C7 121.6(4) . .
C5 C4 C7 120.7(4) . .
C6 C5 C4 120.6(4) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C1 C6 C5 121.9(4) . .
C1 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C12 C7 C8 116.7(4) . .
C12 C7 C4 122.0(4) . .
C8 C7 C4 121.3(4) . .
C7 C8 C9 120.5(5) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C10 C9 C8 122.6(4) . .
C10 C9 H9 118.7 . .
C8 C9 H9 118.7 . .
C11 C10 C9 116.5(4) . .
C11 C10 C14 122.3(4) . .
C9 C10 C14 121.2(3) . .
C10 C11 C12 121.5(5) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C7 C12 C11 122.2(4) . .
C7 C12 H12 118.9 . .
C11 C12 H12 118.9 . .
O2 C13 O1 121.3(3) . .
O2 C13 C1 120.1(3) . .
O1 C13 C1 118.6(3) . .
O4 C14 O3 123.7(3) . .
O4 C14 C10 120.0(3) . .
O3 C14 C10 116.3(3) . .
C20 C15 C16 117.5(4) . .
C20 C15 C21 121.7(4) . .
C16 C15 C21 120.7(4) . .
C15 C16 C17 120.5(4) . .
C15 C16 H16 119.7 . .
C17 C16 H16 119.7 . .
C18 C17 C16 122.1(5) . .
C18 C17 H17 119.0 . .
C16 C17 H17 119.0 . .
C17 C18 C19 115.7(4) . .
C17 C18 C18 121.7(5) . 2_767
C19 C18 C18 122.6(5) . 2_767
C20 C19 C18 122.3(5) . .
C20 C19 H19 118.8 . .
C18 C19 H19 118.8 . .
C15 C20 C19 121.7(5) . .
C15 C20 H20 119.1 . .
C19 C20 H20 119.1 . .
O6 C21 O5 126.0(3) . .
O6 C21 C15 116.9(3) . .
O5 C21 C15 117.1(3) . .
C23 C22 C27 119.0(3) . .
C23 C22 C28 121.2(3) . .
C27 C22 C28 119.9(3) . .
C22 C23 C24 119.7(3) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C25 C24 C23 122.3(4) . .
C25 C24 H24 118.9 . .
C23 C24 H24 118.9 . .
C24 C25 C26 116.6(3) . .
C24 C25 C25 121.5(4) . 2_656
C26 C25 C25 121.8(4) . 2_656
C27 C26 C25 121.6(3) . .
C27 C26 H26 119.2 . .
C25 C26 H26 119.2 . .
C26 C27 C22 120.8(4) . .
C26 C27 H27 119.6 . .
C22 C27 H27 119.6 . .
O7 C28 O8 119.5(3) . .
O7 C28 C22 120.6(3) . .
O8 C28 C22 119.9(3) . .
C30 C29 C34 117.2(4) . .
C30 C29 C35 121.3(4) . .
C34 C29 C35 121.5(3) . .
C29 C30 C31 121.3(4) . .
C29 C30 H30 119.3 . .
C31 C30 H30 119.3 . .
C32 C31 C30 121.9(4) . .
C32 C31 H31 119.0 . .
C30 C31 H31 119.0 . .
C31 C32 C33 115.7(4) . .
C31 C32 C32 122.3(5) . 2_667
C33 C32 C32 122.0(5) . 2_667
C34 C33 C32 122.2(5) . .
C34 C33 H33 118.9 . .
C32 C33 H33 118.9 . .
C29 C34 C33 121.6(4) . .
C29 C34 H34 119.2 . .
C33 C34 H34 119.2 . .
O10 C35 O9 121.7(3) . .
O10 C35 C29 119.4(3) . .
O9 C35 C29 118.9(3) . .
C37 C36 C41 119.6(4) . .
C37 C36 C48 120.3(4) . .
C41 C36 C48 120.1(4) . .
C36 C37 C38 120.4(4) . .
C36 C37 H37 119.8 . .
C38 C37 H37 119.8 . .
C37 C38 C39 120.9(4) . .
C37 C38 H38 119.6 . .
C39 C38 H38 119.6 . .
C38 C39 C40 118.3(4) . .
C38 C39 C42 121.0(4) . .
C40 C39 C42 120.6(4) . .
C41 C40 C39 120.3(5) . .
C41 C40 H40 119.8 . .
C39 C40 H40 119.8 . .
C40 C41 C36 120.3(5) . .
C40 C41 H41 119.9 . .
C36 C41 H41 119.9 . .
C43 C42 C47 117.2(4) . .
C43 C42 C39 122.6(4) . .
C47 C42 C39 120.0(4) . .
C42 C43 C44 121.5(5) . .
C42 C43 H43 119.3 . .
C44 C43 H43 119.3 . .
C45 C44 C43 120.3(4) . .
C45 C44 H44 119.9 . .
C43 C44 H44 119.9 . .
C46 C45 C44 117.9(4) . .
C46 C45 C49 120.0(4) . .
C44 C45 C49 122.1(4) . .
C47 C46 C45 121.8(5) . .
C47 C46 H46 119.1 . .
C45 C46 H46 119.1 . .
C46 C47 C42 121.2(4) . .
C46 C47 H47 119.4 . .
C42 C47 H47 119.4 . .
O11 C48 O12 125.7(3) . .
O11 C48 C36 115.9(4) . .
O12 C48 C36 118.4(4) . .
O13 C49 O14 125.8(3) . .
O13 C49 C45 117.1(3) . .
O14 C49 C45 117.1(4) . .
C51 C50 C55 117.7(4) . .
C51 C50 C56 120.4(4) . .
C55 C50 C56 121.8(4) . .
C50 C51 C52 122.0(5) . .
C50 C51 H51 119.0 . .
C52 C51 H51 119.0 . .
C53 C52 C51 120.2(5) . .
C53 C52 H52 119.9 . .
C51 C52 H52 119.9 . .
C54 C53 C52 116.4(4) . .
C54 C53 C53 122.1(5) . 2_566
C52 C53 C53 121.3(5) . 2_566
C53 C54 C55 122.7(4) . .
C53 C54 H54 118.7 . .
C55 C54 H54 118.7 . .
C50 C55 C54 120.9(4) . .
C50 C55 H55 119.5 . .
C54 C55 H55 119.5 . .
O15 C56 O16 122.0(3) . .
O15 C56 C50 119.2(4) . .
O16 C56 C50 118.6(4) . .
O15 C56 Mn3 55.03(19) . .
O16 C56 Mn3 68.5(2) . .
C50 C56 Mn3 162.1(3) . .
O17 C57 N1 124.8(6) . .
O17 C57 H57 117.6 . .
N1 C57 H57 117.6 . .
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 128.2(7) . .
O18 C60 H60 115.9 . .
N2 C60 H60 115.9 . .
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 . .
C57 N1 C58 120.7(7) . .
C57 N1 C59 124.2(10) . .
C58 N1 C59 113.3(10) . .
C60 N2 C61 116.4(8) . .
C60 N2 C62 122.3(9) . .
C61 N2 C62 121.3(9) . .
C13 O1 Mn2 147.4(3) . .
C13 O2 Mn1 99.9(2) . .
C14 O3 Mn1 139.0(3) . 1_565
C14 O4 Mn4 161.9(2) . 1_665
C21 O5 Mn2 130.5(2) . .
C21 O6 Mn1 135.4(2) . .
C28 O7 Mn1 129.8(2) . .
C28 O7 Mn2 91.56(18) . .
Mn1 O7 Mn2 97.24(9) . .
C28 O8 Mn3 128.4(2) . .
C28 O8 Mn2 93.01(19) . .
Mn3 O8 Mn2 97.27(8) . .
C35 O9 Mn2 146.9(2) . .
C35 O9 Mn3 87.4(2) . .
Mn2 O9 Mn3 92.73(9) . .
C35 O10 Mn4 165.7(2) . .
C35 O10 Mn3 96.0(2) . .
Mn4 O10 Mn3 94.73(9) . .
C48 O11 Mn3 142.8(3) . .
C48 O12 Mn2 123.7(3) . .
C49 O13 Mn3 130.6(2) . 1_565
C49 O14 Mn4 134.9(3) . 1_565
C56 O15 Mn3 96.7(2) . .
C56 O16 Mn4 162.5(3) . .
C56 O16 Mn3 82.8(2) . .
Mn4 O16 Mn3 94.54(10) . .
C57 O17 Mn1 133.1(4) . .
C60 O18 Mn4 137.6(5) . .
C69 O21 Mn4 137.6(8) . .
O21 C69 N5 109.0(11) . .
O21 C69 H69 125.5 . .
N5 C69 H69 125.5 . .
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 . .
N5 C70 H70A 109.5 . .
N5 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
N5 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C70 N5 C71 116.2(11) . .
C70 N5 C69 120.5(12) . .
C71 N5 C69 120.7(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O3 2.066(2) 1_545
Mn1 O6 2.105(3) .
Mn1 O17 2.144(3) .
Mn1 O2 2.204(3) .
Mn1 O7 2.209(2) .
Mn2 O5 2.083(3) .
Mn2 O12 2.095(2) .
Mn2 O1 2.152(3) .
Mn2 O9 2.189(3) .
Mn2 O8 2.324(3) .
Mn2 O7 2.364(2) .
Mn3 O13 2.066(3) 1_545
Mn3 O11 2.093(3) .
Mn3 O15 2.174(3) .
Mn3 O8 2.199(2) .
Mn3 O10 2.315(2) .
Mn3 O16 2.472(3) .
Mn3 O9 2.494(3) .
Mn3 C56 2.635(4) .
Mn4 O4 2.111(3) 1_445
Mn4 O18 2.135(4) .
Mn4 O14 2.142(3) 1_545
Mn4 O16 2.155(3) .
Mn4 O21 2.202(4) .
Mn4 O10 2.314(3) .
C1 C2 1.368(6) .
C1 C6 1.372(6) .
C1 C13 1.494(5) .
C2 C3 1.394(6) .
C2 H2 0.9300 .
C3 C4 1.356(6) .
C3 H3 0.9300 .
C4 C5 1.382(5) .
C4 C7 1.496(5) .
C5 C6 1.380(6) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C12 1.350(7) .
C7 C8 1.368(6) .
C8 C9 1.386(6) .
C8 H8 0.9300 .
C9 C10 1.361(6) .
C9 H9 0.9300 .
C10 C11 1.344(6) .
C10 C14 1.516(5) .
C11 C12 1.393(6) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 O2 1.246(4) .
C13 O1 1.264(5) .
C14 O4 1.229(5) .
C14 O3 1.256(4) .
C15 C20 1.361(6) .
C15 C16 1.380(6) .
C15 C21 1.503(5) .
C16 C17 1.384(6) .
C16 H16 0.9300 .
C17 C18 1.378(7) .
C17 H17 0.9300 .
C18 C19 1.384(7) .
C18 C18 1.484(8) 2_767
C19 C20 1.361(7) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 O6 1.251(4) .
C21 O5 1.262(4) .
C22 C23 1.366(5) .
C22 C27 1.378(5) .
C22 C28 1.494(4) .
C23 C24 1.389(5) .
C23 H23 0.9300 .
C24 C25 1.378(5) .
C24 H24 0.9300 .
C25 C26 1.384(5) .
C25 C25 1.501(6) 2_656
C26 C27 1.370(5) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 O7 1.264(4) .
C28 O8 1.280(4) .
C29 C30 1.356(5) .
C29 C34 1.358(6) .
C29 C35 1.495(5) .
C30 C31 1.386(6) .
C30 H30 0.9300 .
C31 C32 1.359(6) .
C31 H31 0.9300 .
C32 C33 1.378(6) .
C32 C32 1.492(8) 2_667
C33 C34 1.362(7) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 O10 1.247(4) .
C35 O9 1.259(4) .
C36 C37 1.372(6) .
C36 C41 1.391(7) .
C36 C48 1.511(5) .
C37 C38 1.386(5) .
C37 H37 0.9300 .
C38 C39 1.389(7) .
C38 H38 0.9300 .
C39 C40 1.401(7) .
C39 C42 1.493(5) .
C40 C41 1.384(6) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C42 C43 1.374(6) .
C42 C47 1.383(7) .
C43 C44 1.383(5) .
C43 H43 0.9300 .
C44 C45 1.379(6) .
C44 H44 0.9300 .
C45 C46 1.367(6) .
C45 C49 1.505(5) .
C46 C47 1.359(6) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 O11 1.242(5) .
C48 O12 1.252(5) .
C49 O13 1.241(5) .
C49 O14 1.272(4) .
C50 C51 1.342(7) .
C50 C55 1.363(6) .
C50 C56 1.498(5) .
C51 C52 1.404(6) .
C51 H51 0.9300 .
C52 C53 1.383(6) .
C52 H52 0.9300 .
C53 C54 1.359(6) .
C53 C53 1.471(7) 2_566
C54 C55 1.376(6) .
C54 H54 0.9300 .
C55 H55 0.9300 .
C56 O15 1.256(5) .
C56 O16 1.274(5) .
C57 O17 1.198(6) .
C57 N1 1.331(8) .
C57 H57 0.9300 .
C58 N1 1.355(10) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 N1 1.384(12) .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C60 O18 1.135(7) .
C60 N2 1.334(9) .
C60 H60 0.9300 .
C61 N2 1.384(12) .
C61 H61A 0.9600 .
C61 H61B 0.9600 .
C61 H61C 0.9600 .
C62 N2 1.407(10) .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
O3 Mn1 2.066(2) 1_565
O4 Mn4 2.111(3) 1_665
O13 Mn3 2.066(3) 1_565
O14 Mn4 2.142(3) 1_565
O21 C69 1.276(9) .
C69 N5 1.508(9) .
C69 H69 0.9300 .
C71 N5 1.461(9) .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C70 N5 1.447(9) .
C70 H70A 0.9600 .
C70 H70B 0.9600 .
C70 H70C 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 -1.2(9) . .
C13 C1 C2 C3 179.1(5) . .
C1 C2 C3 C4 0.8(11) . .
C2 C3 C4 C5 0.4(10) . .
C2 C3 C4 C7 -179.6(6) . .
C3 C4 C5 C6 -1.1(9) . .
C7 C4 C5 C6 178.9(5) . .
C2 C1 C6 C5 0.5(9) . .
C13 C1 C6 C5 -179.8(5) . .
C4 C5 C6 C1 0.7(10) . .
C3 C4 C7 C12 148.2(7) . .
C5 C4 C7 C12 -31.8(9) . .
C3 C4 C7 C8 -30.0(9) . .
C5 C4 C7 C8 150.0(6) . .
C12 C7 C8 C9 0.4(10) . .
C4 C7 C8 C9 178.7(5) . .
C7 C8 C9 C10 0.3(10) . .
C8 C9 C10 C11 -0.3(9) . .
C8 C9 C10 C14 179.7(5) . .
C9 C10 C11 C12 -0.4(10) . .
C14 C10 C11 C12 179.6(6) . .
C8 C7 C12 C11 -1.1(11) . .
C4 C7 C12 C11 -179.4(6) . .
C10 C11 C12 C7 1.2(13) . .
C2 C1 C13 O2 -173.1(5) . .
C6 C1 C13 O2 7.2(7) . .
C2 C1 C13 O1 7.5(7) . .
C6 C1 C13 O1 -172.3(5) . .
C11 C10 C14 O4 -0.4(7) . .
C9 C10 C14 O4 179.7(5) . .
C11 C10 C14 O3 -179.5(5) . .
C9 C10 C14 O3 0.6(6) . .
C20 C15 C16 C17 -4.0(10) . .
C21 C15 C16 C17 179.5(6) . .
C15 C16 C17 C18 2.2(12) . .
C16 C17 C18 C19 1.9(11) . .
C16 C17 C18 C18 179.6(8) . 2_767
C17 C18 C19 C20 -4.2(12) . .
C18 C18 C19 C20 178.1(8) 2_767 .
C16 C15 C20 C19 1.7(11) . .
C21 C15 C20 C19 178.2(6) . .
C18 C19 C20 C15 2.5(13) . .
C20 C15 C21 O6 -0.4(8) . .
C16 C15 C21 O6 176.0(5) . .
C20 C15 C21 O5 -178.7(5) . .
C16 C15 C21 O5 -2.3(8) . .
C27 C22 C23 C24 0.9(6) . .
C28 C22 C23 C24 -177.2(4) . .
C22 C23 C24 C25 0.1(7) . .
C23 C24 C25 C26 -1.1(7) . .
C23 C24 C25 C25 -179.8(5) . 2_656
C24 C25 C26 C27 1.0(8) . .
C25 C25 C26 C27 179.7(5) 2_656 .
C25 C26 C27 C22 0.0(9) . .
C23 C22 C27 C26 -1.0(7) . .
C28 C22 C27 C26 177.2(4) . .
C23 C22 C28 O7 -177.6(4) . .
C27 C22 C28 O7 4.2(5) . .
C23 C22 C28 O8 3.0(5) . .
C27 C22 C28 O8 -175.1(4) . .
C34 C29 C30 C31 0.5(10) . .
C35 C29 C30 C31 -178.5(5) . .
C29 C30 C31 C32 -0.5(11) . .
C30 C31 C32 C33 -1.4(11) . .
C30 C31 C32 C32 179.0(7) . 2_667
C31 C32 C33 C34 3.5(13) . .
C32 C32 C33 C34 -176.9(8) 2_667 .
C30 C29 C34 C33 1.6(11) . .
C35 C29 C34 C33 -179.4(7) . .
C32 C33 C34 C29 -3.8(14) . .
C30 C29 C35 O10 -2.1(7) . .
C34 C29 C35 O10 179.0(5) . .
C30 C29 C35 O9 177.8(5) . .
C34 C29 C35 O9 -1.1(7) . .
C41 C36 C37 C38 3.5(9) . .
C48 C36 C37 C38 -177.0(5) . .
C36 C37 C38 C39 0.8(9) . .
C37 C38 C39 C40 -4.0(10) . .
C37 C38 C39 C42 176.6(5) . .
C38 C39 C40 C41 3.1(11) . .
C42 C39 C40 C41 -177.5(6) . .
C39 C40 C41 C36 1.1(11) . .
C37 C36 C41 C40 -4.5(10) . .
C48 C36 C41 C40 176.0(6) . .
C38 C39 C42 C43 50.7(9) . .
C40 C39 C42 C43 -128.7(7) . .
C38 C39 C42 C47 -134.3(7) . .
C40 C39 C42 C47 46.3(9) . .
C47 C42 C43 C44 0.2(10) . .
C39 C42 C43 C44 175.3(6) . .
C42 C43 C44 C45 1.2(9) . .
C43 C44 C45 C46 0.2(9) . .
C43 C44 C45 C49 -177.6(5) . .
C44 C45 C46 C47 -3.2(9) . .
C49 C45 C46 C47 174.7(5) . .
C45 C46 C47 C42 4.7(10) . .
C43 C42 C47 C46 -3.1(10) . .
C39 C42 C47 C46 -178.4(6) . .
C37 C36 C48 O11 8.6(7) . .
C41 C36 C48 O11 -171.9(5) . .
C37 C36 C48 O12 -173.3(5) . .
C41 C36 C48 O12 6.2(8) . .
C46 C45 C49 O13 -5.5(7) . .
C44 C45 C49 O13 172.4(5) . .
C46 C45 C49 O14 176.9(5) . .
C44 C45 C49 O14 -5.2(7) . .
C55 C50 C51 C52 -1.9(14) . .
C56 C50 C51 C52 -178.1(9) . .
C50 C51 C52 C53 -0.1(18) . .
C51 C52 C53 C54 2.3(15) . .
C51 C52 C53 C53 178.5(10) . 2_566
C52 C53 C54 C55 -2.5(11) . .
C53 C53 C54 C55 -178.6(7) 2_566 .
C51 C50 C55 C54 1.7(11) . .
C56 C50 C55 C54 177.9(6) . .
C53 C54 C55 C50 0.5(11) . .
C51 C50 C56 O15 -1.0(9) . .
C55 C50 C56 O15 -177.1(5) . .
C51 C50 C56 O16 174.5(7) . .
C55 C50 C56 O16 -1.6(7) . .
C51 C50 C56 Mn3 65.0(13) . .
C55 C50 C56 Mn3 -111.1(10) . .
O13 Mn3 C56 O15 -85.1(3) 1_545 .
O11 Mn3 C56 O15 100.2(3) . .
O8 Mn3 C56 O15 17.3(3) . .
O10 Mn3 C56 O15 -176.1(3) . .
O16 Mn3 C56 O15 -166.0(4) . .
O9 Mn3 C56 O15 154.7(3) . .
O13 Mn3 C56 O16 81.0(2) 1_545 .
O11 Mn3 C56 O16 -93.8(2) . .
O15 Mn3 C56 O16 166.0(4) . .
O8 Mn3 C56 O16 -176.73(19) . .
O10 Mn3 C56 O16 -10.0(2) . .
O9 Mn3 C56 O16 -39.3(4) . .
O13 Mn3 C56 C50 -161.8(10) 1_545 .
O11 Mn3 C56 C50 23.4(10) . .
O15 Mn3 C56 C50 -76.7(11) . .
O8 Mn3 C56 C50 -59.5(11) . .
O10 Mn3 C56 C50 107.2(10) . .
O16 Mn3 C56 C50 117.3(11) . .
O9 Mn3 C56 C50 78.0(11) . .
O17 C57 N1 C58 -14.9(17) . .
O17 C57 N1 C59 -178.5(16) . .
O18 C60 N2 C61 -1(2) . .
O18 C60 N2 C62 179.8(12) . .
O2 C13 O1 Mn2 88.9(5) . .
C1 C13 O1 Mn2 -91.7(5) . .
O5 Mn2 O1 C13 -17.7(5) . .
O12 Mn2 O1 C13 91.4(5) . .
O9 Mn2 O1 C13 -145.0(5) . .
O8 Mn2 O1 C13 -167.5(5) . .
O7 Mn2 O1 C13 -112.5(5) . .
O1 C13 O2 Mn1 -0.5(4) . .
C1 C13 O2 Mn1 -180.0(3) . .
O3 Mn1 O2 C13 175.3(2) 1_545 .
O6 Mn1 O2 C13 -90.6(3) . .
O17 Mn1 O2 C13 85.3(3) . .
O7 Mn1 O2 C13 -3.2(3) . .
O4 C14 O3 Mn1 -17.2(7) . 1_565
C10 C14 O3 Mn1 161.9(3) . 1_565
O3 C14 O4 Mn4 -176.2(9) . 1_665
C10 C14 O4 Mn4 4.7(14) . 1_665
O6 C21 O5 Mn2 7.0(7) . .
C15 C21 O5 Mn2 -175.0(3) . .
O12 Mn2 O5 C21 -150.9(4) . .
O1 Mn2 O5 C21 -55.5(4) . .
O9 Mn2 O5 C21 116.3(4) . .
O8 Mn2 O5 C21 38.9(5) . .
O7 Mn2 O5 C21 23.9(4) . .
O5 C21 O6 Mn1 9.6(7) . .
C15 C21 O6 Mn1 -168.5(3) . .
O3 Mn1 O6 C21 -151.3(4) 1_545 .
O17 Mn1 O6 C21 8.2(18) . .
O2 Mn1 O6 C21 76.7(4) . .
O7 Mn1 O6 C21 -52.6(4) . .
O8 C28 O7 Mn1 -99.4(3) . .
C22 C28 O7 Mn1 81.2(4) . .
O8 C28 O7 Mn2 1.3(3) . .
C22 C28 O7 Mn2 -178.0(3) . .
O3 Mn1 O7 C28 -104.7(3) 1_545 .
O6 Mn1 O7 C28 161.5(3) . .
O17 Mn1 O7 C28 -14.6(3) . .
O2 Mn1 O7 C28 74.2(3) . .
O3 Mn1 O7 Mn2 157.21(10) 1_545 .
O6 Mn1 O7 Mn2 63.40(10) . .
O17 Mn1 O7 Mn2 -112.68(11) . .
O2 Mn1 O7 Mn2 -23.90(15) . .
O5 Mn2 O7 C28 170.2(2) . .
O12 Mn2 O7 C28 -21.9(3) . .
O1 Mn2 O7 C28 -99.0(2) . .
O9 Mn2 O7 C28 75.5(2) . .
O8 Mn2 O7 C28 -0.76(17) . .
O5 Mn2 O7 Mn1 -59.40(12) . .
O12 Mn2 O7 Mn1 108.5(2) . .
O1 Mn2 O7 Mn1 31.44(10) . .
O9 Mn2 O7 Mn1 -154.07(10) . .
O8 Mn2 O7 Mn1 129.66(12) . .
O7 C28 O8 Mn3 -103.1(3) . .
C22 C28 O8 Mn3 76.3(4) . .
O7 C28 O8 Mn2 -1.3(3) . .
C22 C28 O8 Mn2 178.0(3) . .
O13 Mn3 O8 C28 -17.3(3) 1_545 .
O11 Mn3 O8 C28 156.0(3) . .
O15 Mn3 O8 C28 -117.1(3) . .
O10 Mn3 O8 C28 71.7(3) . .
O16 Mn3 O8 C28 -128.7(3) . .
O9 Mn3 O8 C28 72.7(3) . .
C56 Mn3 O8 C28 -125.2(3) . .
O13 Mn3 O8 Mn2 -117.01(10) 1_545 .
O11 Mn3 O8 Mn2 56.31(11) . .
O15 Mn3 O8 Mn2 143.21(11) . .
O10 Mn3 O8 Mn2 -27.96(14) . .
O16 Mn3 O8 Mn2 131.58(19) . .
O9 Mn3 O8 Mn2 -26.99(8) . .
C56 Mn3 O8 Mn2 135.06(12) . .
O5 Mn2 O8 C28 -17.4(3) . .
O12 Mn2 O8 C28 172.03(19) . .
O1 Mn2 O8 C28 77.33(19) . .
O9 Mn2 O8 C28 -98.70(19) . .
O7 Mn2 O8 C28 0.75(17) . .
O5 Mn2 O8 Mn3 111.98(19) . .
O12 Mn2 O8 Mn3 -58.63(12) . .
O1 Mn2 O8 Mn3 -153.33(10) . .
O9 Mn2 O8 Mn3 30.64(9) . .
O7 Mn2 O8 Mn3 130.09(12) . .
O10 C35 O9 Mn2 100.6(5) . .
C29 C35 O9 Mn2 -79.3(5) . .
O10 C35 O9 Mn3 9.6(3) . .
C29 C35 O9 Mn3 -170.3(3) . .
O5 Mn2 O9 C35 94.1(4) . .
O12 Mn2 O9 C35 -14.9(4) . .
O1 Mn2 O9 C35 -138.7(6) . .
O8 Mn2 O9 C35 -115.9(4) . .
O7 Mn2 O9 C35 -170.7(4) . .
O5 Mn2 O9 Mn3 -176.48(9) . .
O12 Mn2 O9 Mn3 74.48(12) . .
O1 Mn2 O9 Mn3 -49.4(6) . .
O8 Mn2 O9 Mn3 -26.50(7) . .
O7 Mn2 O9 Mn3 -81.33(9) . .
O13 Mn3 O9 C35 -92.3(2) 1_545 .
O11 Mn3 O9 C35 84.6(2) . .
O15 Mn3 O9 C35 118.9(5) . .
O8 Mn3 O9 C35 175.5(2) . .
O10 Mn3 O9 C35 -5.5(2) . .
O16 Mn3 O9 C35 7.6(2) . .
C56 Mn3 O9 C35 30.5(4) . .
O13 Mn3 O9 Mn2 120.79(10) 1_545 .
O11 Mn3 O9 Mn2 -62.29(11) . .
O15 Mn3 O9 Mn2 -27.9(5) . .
O8 Mn3 O9 Mn2 28.59(8) . .
O10 Mn3 O9 Mn2 -152.33(14) . .
O16 Mn3 O9 Mn2 -139.27(10) . .
C56 Mn3 O9 Mn2 -116.4(2) . .
O9 C35 O10 Mn4 128.2(8) . .
C29 C35 O10 Mn4 -51.9(11) . .
O9 C35 O10 Mn3 -10.5(4) . .
C29 C35 O10 Mn3 169.5(3) . .
O4 Mn4 O10 C35 173.8(11) 1_445 .
O18 Mn4 O10 C35 100.9(10) . .
O14 Mn4 O10 C35 -69.9(10) 1_545 .
O16 Mn4 O10 C35 -167.6(10) . .
O21 Mn4 O10 C35 16.0(10) . .
O4 Mn4 O10 Mn3 -47.5(11) 1_445 .
O18 Mn4 O10 Mn3 -120.38(15) . .
O14 Mn4 O10 Mn3 68.82(12) 1_545 .
O16 Mn4 O10 Mn3 -28.81(11) . .
O21 Mn4 O10 Mn3 154.74(15) . .
O13 Mn3 O10 C35 97.8(2) 1_545 .
O11 Mn3 O10 C35 -79.0(2) . .
O15 Mn3 O10 C35 -161.5(2) . .
O8 Mn3 O10 C35 6.7(3) . .
O16 Mn3 O10 C35 -164.0(2) . .
O9 Mn3 O10 C35 5.5(2) . .
C56 Mn3 O10 C35 -159.0(2) . .
O13 Mn3 O10 Mn4 -72.77(11) 1_545 .
O11 Mn3 O10 Mn4 110.38(12) . .
O15 Mn3 O10 Mn4 27.90(19) . .
O8 Mn3 O10 Mn4 -163.90(8) . .
O16 Mn3 O10 Mn4 25.45(9) . .
O9 Mn3 O10 Mn4 -165.07(15) . .
C56 Mn3 O10 Mn4 30.41(13) . .
O12 C48 O11 Mn3 7.1(9) . .
C36 C48 O11 Mn3 -175.0(3) . .
O13 Mn3 O11 C48 55.2(12) 1_545 .
O15 Mn3 O11 C48 -145.0(5) . .
O8 Mn3 O11 C48 -47.5(5) . .
O10 Mn3 O11 C48 82.6(5) . .
O16 Mn3 O11 C48 158.4(5) . .
O9 Mn3 O11 C48 28.4(5) . .
C56 Mn3 O11 C48 -172.8(5) . .
O11 C48 O12 Mn2 5.4(7) . .
C36 C48 O12 Mn2 -172.5(3) . .
O5 Mn2 O12 C48 -148.8(4) . .
O1 Mn2 O12 C48 117.8(4) . .
O9 Mn2 O12 C48 -53.7(4) . .
O8 Mn2 O12 C48 26.2(4) . .
O7 Mn2 O12 C48 43.9(5) . .
O14 C49 O13 Mn3 11.8(6) . 1_565
C45 C49 O13 Mn3 -165.5(3) . 1_565
O13 C49 O14 Mn4 -12.7(7) . 1_565
C45 C49 O14 Mn4 164.7(3) . 1_565
O16 C56 O15 Mn3 -15.4(5) . .
C50 C56 O15 Mn3 159.9(4) . .
O13 Mn3 O15 C56 100.7(3) 1_545 .
O11 Mn3 O15 C56 -76.9(3) . .
O8 Mn3 O15 C56 -165.7(3) . .
O10 Mn3 O15 C56 5.2(3) . .
O16 Mn3 O15 C56 8.0(2) . .
O9 Mn3 O15 C56 -111.1(5) . .
O15 C56 O16 Mn4 -68.7(11) . .
C50 C56 O16 Mn4 116.0(8) . .
Mn3 C56 O16 Mn4 -82.2(9) . .
O15 C56 O16 Mn3 13.5(4) . .
C50 C56 O16 Mn3 -161.9(4) . .
O4 Mn4 O16 C56 -74.7(9) 1_445 .
O18 Mn4 O16 C56 -169.8(9) . .
O14 Mn4 O16 C56 24.6(9) 1_545 .
O21 Mn4 O16 C56 142.8(15) . .
O10 Mn4 O16 C56 107.2(9) . .
O4 Mn4 O16 Mn3 -155.12(11) 1_445 .
O18 Mn4 O16 Mn3 109.79(13) . .
O14 Mn4 O16 Mn3 -55.77(12) 1_545 .
O21 Mn4 O16 Mn3 62.3(15) . .
O10 Mn4 O16 Mn3 26.82(10) . .
O13 Mn3 O16 C56 -104.3(2) 1_545 .
O11 Mn3 O16 C56 82.4(2) . .
O15 Mn3 O16 C56 -7.9(2) . .
O8 Mn3 O16 C56 6.0(4) . .
O10 Mn3 O16 C56 169.9(2) . .
O9 Mn3 O16 C56 159.0(2) . .
O13 Mn3 O16 Mn4 58.32(13) 1_545 .
O11 Mn3 O16 Mn4 -114.95(13) . .
O15 Mn3 O16 Mn4 154.72(18) . .
O8 Mn3 O16 Mn4 168.60(14) . .
O10 Mn3 O16 Mn4 -27.47(11) . .
O9 Mn3 O16 Mn4 -38.35(16) . .
C56 Mn3 O16 Mn4 162.6(3) . .
N1 C57 O17 Mn1 172.6(6) . .
O3 Mn1 O17 C57 -5.4(7) 1_545 .
O6 Mn1 O17 C57 -165.0(15) . .
O2 Mn1 O17 C57 126.6(7) . .
O7 Mn1 O17 C57 -104.2(7) . .
N2 C60 O18 Mn4 -164.2(8) . .
O4 Mn4 O18 C60 -31.4(8) 1_445 .
O14 Mn4 O18 C60 177.7(7) 1_545 .
O16 Mn4 O18 C60 60.9(8) . .
O21 Mn4 O18 C60 -123.6(8) . .
O10 Mn4 O18 C60 142.8(8) . .
O4 Mn4 O21 C69 159.6(13) 1_445 .
O18 Mn4 O21 C69 -105.5(13) . .
O14 Mn4 O21 C69 60.7(13) 1_545 .
O16 Mn4 O21 C69 -58(2) . .
O10 Mn4 O21 C69 -22.7(13) . .
Mn4 O21 C69 N5 162.4(8) . .
O21 C69 N5 C70 -138.8(15) . .
O21 C69 N5 C71 22(2) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.018 0.000 0.000 1629 164 ' '
2 0.025 0.025 0.500 609 82 ' '
