#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:24:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180433 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/02/7210286.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_7210286
loop_
_publ_author_name
'Zhou, Lian'
'Xue, Yun-Shan'
'Zhang, Jun'
'Du, Hong-Bin'
'You, Xiao-Zeng'
_publ_section_title
;
 Construction of three-dimensional metal--organic frameworks in the
 presence of a tetrahedral ligand and a secondary bidentate linker
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              6199
_journal_paper_doi               10.1039/c3ce40621k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C45 H34 Co2 N2 O12'
_chemical_formula_weight         912.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.687(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.763(3)
_cell_length_b                   21.535(2)
_cell_length_c                   26.471(3)
_cell_measurement_reflns_used    6930
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.349
_cell_measurement_theta_min      2.217
_cell_volume                     13424(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39055
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.9097
_exptl_absorpt_correction_T_min  0.9004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS;Bruker,2000
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.903
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         12505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0955
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0312P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1168
_reflns_number_gt                6007
_reflns_number_total             12505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40621k.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        13424(2)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               7210286
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.37042(16) 0.17654(19) 0.42286(13) 0.0602(10) Uani 1 1 d . .
C2 C 0.33090(14) 0.13431(17) 0.39045(13) 0.0584(9) Uani 1 1 d . .
C3 C 0.34576(16) 0.07412(19) 0.38064(14) 0.0759(12) Uani 1 1 d . .
H3 H 0.3814 0.0594 0.3941 0.091 Uiso 1 1 calc R .
C4 C 0.30823(17) 0.03509(18) 0.35093(15) 0.0810(12) Uani 1 1 d . .
H4 H 0.3186 -0.0055 0.3446 0.097 Uiso 1 1 calc R .
C5 C 0.25581(16) 0.0569(2) 0.33100(14) 0.0691(11) Uani 1 1 d . .
C6 C 0.24088(16) 0.1161(2) 0.34189(15) 0.0839(13) Uani 1 1 d . .
H6 H 0.2048 0.1306 0.3294 0.101 Uiso 1 1 calc R .
C7 C 0.27797(16) 0.15448(19) 0.37088(15) 0.0779(12) Uani 1 1 d . .
H7 H 0.2670 0.1949 0.3774 0.093 Uiso 1 1 calc R .
C8 C 0.23251(15) -0.02799(19) 0.27629(14) 0.082 Uani 1 1 d . .
H8A H 0.2396 -0.0628 0.2996 0.099 Uiso 1 1 calc R .
H8B H 0.2676 -0.0181 0.2630 0.099 Uiso 1 1 calc R .
C9 C 0.18691(14) -0.04531(16) 0.23269(13) 0.0605(9) Uani 1 1 d . .
C10 C 0.20942(15) -0.09965(17) 0.20081(14) 0.0713(11) Uani 1 1 d . .
H10A H 0.2164 -0.1368 0.2214 0.086 Uiso 1 1 calc R .
H10B H 0.1822 -0.1093 0.1712 0.086 Uiso 1 1 calc R .
C11 C 0.28896(18) -0.1131(2) 0.15637(15) 0.0752(11) Uani 1 1 d . .
C12 C 0.33901(17) -0.08664(19) 0.14810(15) 0.0839(12) Uani 1 1 d . .
H12 H 0.3504 -0.0489 0.1632 0.101 Uiso 1 1 calc R .
C13 C 0.37264(15) -0.11675(18) 0.11694(14) 0.0730(11) Uani 1 1 d . .
H13 H 0.4070 -0.0990 0.1115 0.088 Uiso 1 1 calc R .
C14 C 0.35644(14) -0.17194(16) 0.09410(12) 0.0567(9) Uani 1 1 d . .
C15 C 0.30645(15) -0.19791(17) 0.10366(14) 0.0716(11) Uani 1 1 d . .
H15 H 0.2949 -0.2357 0.0887 0.086 Uiso 1 1 calc R .
C16 C 0.27232(15) -0.1685(2) 0.13563(14) 0.0733(11) Uani 1 1 d . .
H16 H 0.2387 -0.1869 0.1425 0.088 Uiso 1 1 calc R .
C17 C 0.39046(14) -0.20073(18) 0.05660(12) 0.0543(9) Uani 1 1 d . .
C18 C 0.13103(14) -0.06536(18) 0.25409(13) 0.0693(11) Uani 1 1 d . .
H18A H 0.1177 -0.0317 0.2738 0.083 Uiso 1 1 calc R .
H18B H 0.1016 -0.0749 0.2261 0.083 Uiso 1 1 calc R .
C19 C 0.09893(18) -0.1345(2) 0.31207(15) 0.0798(12) Uani 1 1 d . .
C20 C 0.11367(18) -0.1842(2) 0.34272(17) 0.1035(16) Uani 1 1 d . .
H20 H 0.1494 -0.2023 0.3441 0.124 Uiso 1 1 calc R .
C21 C 0.07453(17) -0.2069(2) 0.37131(15) 0.0940(14) Uani 1 1 d . .
H21 H 0.0835 -0.2421 0.3910 0.113 Uiso 1 1 calc R .
C22 C 0.02170(15) -0.17925(18) 0.37203(13) 0.0650(10) Uani 1 1 d . .
C23 C 0.00907(15) -0.12745(19) 0.34266(13) 0.0705(11) Uani 1 1 d . .
H23 H -0.0254 -0.1072 0.3433 0.085 Uiso 1 1 calc R .
C24 C 0.04822(17) -0.10473(18) 0.31135(13) 0.0746(11) Uani 1 1 d . .
H24 H 0.0395 -0.0702 0.2907 0.090 Uiso 1 1 calc R .
C25 C -0.01747(16) -0.20284(19) 0.40752(13) 0.0641(10) Uani 1 1 d . .
C26 C 0.17228(15) 0.01153(18) 0.19756(14) 0.079 Uani 1 1 d . .
H26A H 0.1587 0.0453 0.2170 0.095 Uiso 1 1 calc R .
H26B H 0.2061 0.0256 0.1841 0.095 Uiso 1 1 calc R .
C27 C 0.10324(18) 0.0425(2) 0.12921(14) 0.0706(11) Uani 1 1 d . .
C28 C 0.12089(17) 0.1031(2) 0.13179(15) 0.0853(13) Uani 1 1 d . .
H28 H 0.1532 0.1147 0.1535 0.102 Uiso 1 1 calc R .
C29 C 0.08878(17) 0.14761(19) 0.10070(15) 0.0827(12) Uani 1 1 d . .
H29 H 0.1013 0.1885 0.1008 0.099 Uiso 1 1 calc R .
C30 C 0.04007(15) 0.13140(19) 0.07083(13) 0.0618(10) Uani 1 1 d . .
C31 C 0.02379(16) 0.0707(2) 0.06977(15) 0.0793(12) Uani 1 1 d . .
H31 H -0.0096 0.0591 0.0496 0.095 Uiso 1 1 calc R .
C32 C 0.05592(18) 0.02601(19) 0.09813(16) 0.0808(12) Uani 1 1 d . .
H32 H 0.0448 -0.0154 0.0957 0.097 Uiso 1 1 calc R .
C33 C 0.00426(16) 0.1792(2) 0.04073(14) 0.0632(10) Uani 1 1 d . .
C34 C 0.29277(15) 0.35327(18) 0.49730(14) 0.0815(13) Uani 1 1 d . .
H34 H 0.2905 0.3163 0.5151 0.098 Uiso 1 1 calc R .
C35 C 0.25075(16) 0.3968(2) 0.49888(15) 0.0893(14) Uani 1 1 d . .
H35 H 0.2210 0.3887 0.5175 0.107 Uiso 1 1 calc R .
C36 C 0.25216(15) 0.45235(18) 0.47328(14) 0.0691(11) Uani 1 1 d . .
C37 C 0.29607(15) 0.45974(18) 0.44590(14) 0.0763(12) Uani 1 1 d . .
H37 H 0.2984 0.4957 0.4268 0.092 Uiso 1 1 calc R .
C38 C 0.33787(14) 0.41381(17) 0.44609(13) 0.0644(10) Uani 1 1 d . .
H38 H 0.3679 0.4206 0.4275 0.077 Uiso 1 1 calc R .
C39 C 0.20848(18) 0.49964(19) 0.47325(15) 0.0886(14) Uani 1 1 d . .
H39 H 0.2141 0.5360 0.4557 0.106 Uiso 1 1 calc R .
C40 C 0.16430(18) 0.4972(2) 0.49395(16) 0.0974(15) Uani 1 1 d . .
H40 H 0.1592 0.4612 0.5121 0.117 Uiso 1 1 calc R .
C41 C 0.1193(2) 0.5444(2) 0.4932(2) 0.0838(14) Uani 1 1 d . .
C42 C 0.0648(4) 0.5304(4) 0.5020(4) 0.108(3) Uani 0.712(9) 1 d P 1
H42 H 0.0541 0.4892 0.5048 0.130 Uiso 0.712(9) 1 calc PR 1
C43 C 0.0265(4) 0.5767(5) 0.5067(4) 0.105(3) Uani 0.712(9) 1 d P 1
H43 H -0.0079 0.5672 0.5181 0.126 Uiso 0.712(9) 1 calc PR 1
C44 C 0.0902(3) 0.6496(3) 0.4912(3) 0.094(3) Uani 0.712(9) 1 d P 1
H44 H 0.1002 0.6914 0.4905 0.113 Uiso 0.712(9) 1 calc PR 1
C45 C 0.1319(3) 0.6045(4) 0.4879(4) 0.102(3) Uani 0.712(9) 1 d P 1
H45 H 0.1682 0.6161 0.4821 0.123 Uiso 0.712(9) 1 calc PR 1
N1 N 0.038(5) 0.635(6) 0.495(3) 0.063(6) Uani 0.712(9) 1 d P 1
C43' C 0.0562(8) 0.6192(8) 0.4541(8) 0.084(6) Uani 0.288(9) 1 d P 2
H43' H 0.0418 0.6353 0.4224 0.101 Uiso 0.288(9) 1 calc PR 2
C45' C 0.0977(8) 0.5619(9) 0.5350(8) 0.095(7) Uani 0.288(9) 1 d P 2
H45' H 0.1097 0.5418 0.5656 0.114 Uiso 0.288(9) 1 calc PR 2
C42' C 0.1001(8) 0.5753(10) 0.4546(8) 0.091(6) Uani 0.288(9) 1 d P 2
H42' H 0.1158 0.5688 0.4247 0.109 Uiso 0.288(9) 1 calc PR 2
C44' C 0.0576(8) 0.6094(11) 0.5342(9) 0.086(6) Uani 0.288(9) 1 d P 2
H44' H 0.0469 0.6205 0.5655 0.104 Uiso 0.288(9) 1 calc PR 2
N1' N 0.033(12) 0.640(15) 0.494(9) 0.08(5) Uani 0.288(9) 1 d P 2
Co1 Co 0.475783(17) 0.20300(2) 0.493489(16) 0.05185(15) Uani 1 1 d . .
Co2 Co 0.398137(16) 0.29568(2) 0.470334(16) 0.04954(14) Uani 1 1 d . .
N2 N 0.33639(10) 0.36152(13) 0.47147(10) 0.0520(7) Uani 1 1 d . .
O1 O 0.41703(10) 0.15421(11) 0.44381(8) 0.0685(7) Uani 1 1 d . .
O2 O 0.35435(9) 0.23146(12) 0.42720(9) 0.0696(7) Uani 1 1 d . .
O3 O 0.21455(11) 0.02307(13) 0.30198(10) 0.0891(8) Uani 1 1 d . .
O4 O 0.25945(11) -0.07703(13) 0.18638(10) 0.0868(8) Uani 1 1 d . .
O5 O 0.43594(9) -0.17292(11) 0.05014(8) 0.0681(7) Uani 1 1 d . .
O6 O 0.37246(9) -0.24867(11) 0.03368(8) 0.0653(7) Uani 1 1 d . .
O7 O 0.14248(11) -0.11648(14) 0.28424(11) 0.0928(9) Uani 1 1 d . .
O8 O -0.06218(10) -0.17298(12) 0.41167(9) 0.0741(7) Uani 1 1 d . .
O9 O -0.00152(10) -0.25089(12) 0.43308(9) 0.0757(7) Uani 1 1 d . .
O10 O 0.13072(10) -0.00475(12) 0.15770(9) 0.0816(8) Uani 1 1 d . .
O11 O 0.02218(10) 0.23360(12) 0.03862(9) 0.0706(7) Uani 1 1 d . .
O12 O -0.04276(10) 0.16008(11) 0.01799(9) 0.0711(7) Uani 1 1 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'
Co Co 0.3494 0.9721 '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
O2 C1 O1 125.3(3) . .
O2 C1 C2 116.9(3) . .
O1 C1 C2 117.8(4) . .
C7 C2 C3 118.3(3) . .
C7 C2 C1 120.1(4) . .
C3 C2 C1 121.6(3) . .
C2 C3 C4 121.0(3) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C5 C4 C3 119.4(4) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C6 C5 C4 119.2(4) . .
C6 C5 O3 115.4(3) . .
C4 C5 O3 125.3(4) . .
C5 C6 C7 121.1(4) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C2 C7 C6 120.9(4) . .
C2 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
O3 C8 C9 109.3(3) . .
O3 C8 H8A 109.8 . .
C9 C8 H8A 109.8 . .
O3 C8 H8B 109.8 . .
C9 C8 H8B 109.8 . .
H8A C8 H8B 108.3 . .
C8 C9 C26 110.0(3) . .
C8 C9 C18 110.1(3) . .
C26 C9 C18 107.5(3) . .
C8 C9 C10 109.3(3) . .
C26 C9 C10 109.3(3) . .
C18 C9 C10 110.6(3) . .
O4 C10 C9 104.6(3) . .
O4 C10 H10A 110.8 . .
C9 C10 H10A 110.8 . .
O4 C10 H10B 110.8 . .
C9 C10 H10B 110.8 . .
H10A C10 H10B 108.9 . .
C16 C11 C12 121.2(4) . .
C16 C11 O4 126.3(4) . .
C12 C11 O4 112.5(4) . .
C11 C12 C13 119.1(4) . .
C11 C12 H12 120.5 . .
C13 C12 H12 120.5 . .
C14 C13 C12 121.4(4) . .
C14 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
C13 C14 C15 118.4(3) . .
C13 C14 C17 120.6(3) . .
C15 C14 C17 120.9(3) . .
C14 C15 C16 121.0(3) . .
C14 C15 H15 119.5 . .
C16 C15 H15 119.5 . .
C11 C16 C15 118.9(4) . .
C11 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
O6 C17 O5 124.8(3) . .
O6 C17 C14 119.1(3) . .
O5 C17 C14 116.1(3) . .
O7 C18 C9 108.7(3) . .
O7 C18 H18A 110.0 . .
C9 C18 H18A 110.0 . .
O7 C18 H18B 110.0 . .
C9 C18 H18B 110.0 . .
H18A C18 H18B 108.3 . .
C20 C19 C24 122.3(4) . .
C20 C19 O7 112.4(4) . .
C24 C19 O7 125.2(4) . .
C19 C20 C21 118.1(4) . .
C19 C20 H20 120.9 . .
C21 C20 H20 120.9 . .
C20 C21 C22 122.5(4) . .
C20 C21 H21 118.7 . .
C22 C21 H21 118.8 . .
C23 C22 C21 118.0(3) . .
C23 C22 C25 121.7(3) . .
C21 C22 C25 120.1(4) . .
C22 C23 C24 120.2(4) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C19 C24 C23 118.6(4) . .
C19 C24 H24 120.7 . .
C23 C24 H24 120.7 . .
O8 C25 O9 124.5(3) . .
O8 C25 C22 119.0(4) . .
O9 C25 C22 116.5(3) . .
O10 C26 C9 109.6(3) . .
O10 C26 H26A 109.7 . .
C9 C26 H26A 109.7 . .
O10 C26 H26B 109.7 . .
C9 C26 H26B 109.7 . .
H26A C26 H26B 108.2 . .
C32 C27 C28 120.4(4) . .
C32 C27 O10 115.8(4) . .
C28 C27 O10 123.8(4) . .
C27 C28 C29 118.5(4) . .
C27 C28 H28 120.7 . .
C29 C28 H28 120.7 . .
C30 C29 C28 121.0(4) . .
C30 C29 H29 119.5 . .
C28 C29 H29 119.5 . .
C29 C30 C31 118.5(4) . .
C29 C30 C33 120.9(4) . .
C31 C30 C33 120.6(4) . .
C30 C31 C32 121.4(4) . .
C30 C31 H31 119.3 . .
C32 C31 H31 119.3 . .
C27 C32 C31 120.1(4) . .
C27 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
O11 C33 O12 124.6(4) . .
O11 C33 C30 119.7(3) . .
O12 C33 C30 115.7(4) . .
N2 C34 C35 123.0(3) . .
N2 C34 H34 118.5 . .
C35 C34 H34 118.5 . .
C34 C35 C36 120.8(3) . .
C34 C35 H35 119.6 . .
C36 C35 H35 119.6 . .
C37 C36 C35 115.8(3) . .
C37 C36 C39 121.2(4) . .
C35 C36 C39 123.0(4) . .
C36 C37 C38 120.7(3) . .
C36 C37 H37 119.7 . .
C38 C37 H37 119.7 . .
N2 C38 C37 122.6(3) . .
N2 C38 H38 118.7 . .
C37 C38 H38 118.7 . .
C40 C39 C36 127.8(4) . .
C40 C39 H39 116.1 . .
C36 C39 H39 116.1 . .
C39 C40 C41 128.1(5) . .
C39 C40 H40 115.9 . .
C41 C40 H40 115.9 . .
C42' C41 C45' 112.9(11) . .
C42' C41 C45 57.6(9) . .
C45' C41 C45 86.1(10) . .
C42' C41 C42 90.4(10) . .
C45' C41 C42 56.5(8) . .
C45 C41 C42 117.3(5) . .
C42' C41 C40 124.1(9) . .
C45' C41 C40 122.9(8) . .
C45 C41 C40 119.6(5) . .
C42 C41 C40 122.9(6) . .
C43 C42 C41 120.5(7) . .
C43 C42 H42 119.7 . .
C41 C42 H42 119.7 . .
N1 C43 C42 121(5) . .
N1 C43 H43 119.5 . .
C42 C43 H43 119.5 . .
N1 C44 C45 122(6) . .
N1 C44 H44 119.1 . .
C45 C44 H44 119.1 . .
C41 C45 C44 119.5(6) . .
C41 C45 H45 120.2 . .
C44 C45 H45 120.2 . .
C44 N1 C43 118(10) . .
C44 N1 Co1 120(8) . 3_455
C43 N1 Co1 121(6) . 3_455
N1' C43' C42' 127(10) . .
N1' C43' H43' 116.2 . .
C42' C43' H43' 116.3 . .
C41 C45' C44' 122.1(16) . .
C41 C45' H45' 118.9 . .
C44' C45' H45' 118.9 . .
C41 C42' C43' 123.6(15) . .
C41 C42' H42' 118.2 . .
C43' C42' H42' 118.2 . .
N1' C44' C45' 127(10) . .
N1' C44' H44' 116.4 . .
C45' C44' H44' 116.4 . .
C43' N1' C44' 106(10) . .
C43' N1' Co1 128(10) . 3_455
C44' N1' Co1 126(10) . 3_455
N1' Co1 O5 100(7) 3_545 6_556
N1' Co1 O9 95(7) 3_545 3
O5 Co1 O9 164.71(10) 6_556 3
N1' Co1 O11 98(9) 3_545 8_556
O5 Co1 O11 92.92(10) 6_556 8_556
O9 Co1 O11 87.36(10) 3 8_556
N1' Co1 N1 1(9) 3_545 3_545
O5 Co1 N1 99(2) 6_556 3_545
O9 Co1 N1 96(2) 3 3_545
O11 Co1 N1 98(3) 8_556 3_545
N1' Co1 O1 94(9) 3_545 .
O5 Co1 O1 87.99(10) 6_556 .
O9 Co1 O1 88.59(10) 3 .
O11 Co1 O1 167.85(10) 8_556 .
N1 Co1 O1 94(3) 3_545 .
N1' Co1 Co2 167(7) 3_545 .
O5 Co1 Co2 91.82(7) 6_556 .
O9 Co1 Co2 72.93(7) 3 .
O11 Co1 Co2 86.46(7) 8_556 .
N1 Co1 Co2 168(2) 3_545 .
O1 Co1 Co2 81.40(7) . .
O2 Co2 O12 163.72(10) . 8_556
O2 Co2 O8 93.02(10) . 3
O12 Co2 O8 88.01(10) 8_556 3
O2 Co2 N2 99.73(10) . .
O12 Co2 N2 96.03(10) 8_556 .
O8 Co2 N2 100.82(10) 3 .
O2 Co2 O6 86.47(10) . 6_556
O12 Co2 O6 88.89(9) 8_556 6_556
O8 Co2 O6 166.96(9) 3 6_556
N2 Co2 O6 92.10(10) . 6_556
O2 Co2 Co1 84.66(7) . .
O12 Co2 Co1 79.06(7) 8_556 .
O8 Co2 Co1 92.61(7) 3 .
N2 Co2 Co1 165.58(8) . .
O6 Co2 Co1 74.37(6) 6_556 .
C38 N2 C34 117.0(3) . .
C38 N2 Co2 121.2(2) . .
C34 N2 Co2 121.7(2) . .
C1 O1 Co1 124.2(2) . .
C1 O2 Co2 124.4(2) . .
C5 O3 C8 116.8(3) . .
C11 O4 C10 119.1(3) . .
C17 O5 Co1 116.7(2) . 6
C17 O6 Co2 131.8(2) . 6
C18 O7 C19 115.2(3) . .
C25 O8 Co2 112.3(2) . 3_445
C25 O9 Co1 137.2(2) . 3_445
C27 O10 C26 117.8(3) . .
C33 O11 Co1 119.5(2) . 8_455
C33 O12 Co2 130.3(2) . 8_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.253(4) .
C1 O1 1.265(4) .
C1 C2 1.493(4) .
C2 C7 1.365(4) .
C2 C3 1.377(4) .
C3 C4 1.390(4) .
C3 H3 0.9300 .
C4 C5 1.369(4) .
C4 H4 0.9300 .
C5 C6 1.364(5) .
C5 O3 1.372(4) .
C6 C7 1.366(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O3 1.390(4) .
C8 C9 1.520(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C26 1.548(4) .
C9 C18 1.572(4) .
C9 C10 1.578(5) .
C10 O4 1.385(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C16 1.351(5) .
C11 C12 1.362(5) .
C11 O4 1.369(4) .
C12 C13 1.384(5) .
C12 H12 0.9300 .
C13 C14 1.365(4) .
C13 H13 0.9300 .
C14 C15 1.367(4) .
C14 C17 1.496(4) .
C15 C16 1.399(4) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 O6 1.244(4) .
C17 O5 1.267(3) .
C18 O7 1.366(4) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.361(5) .
C19 C24 1.363(5) .
C19 O7 1.403(4) .
C20 C21 1.366(5) .
C20 H20 0.9300 .
C21 C22 1.392(4) .
C21 H21 0.9300 .
C22 C23 1.370(4) .
C22 C25 1.497(4) .
C23 C24 1.413(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 O8 1.259(4) .
C25 O9 1.266(4) .
C26 O10 1.390(4) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 C32 1.349(5) .
C27 C28 1.369(5) .
C27 O10 1.378(4) .
C28 C29 1.419(5) .
C28 H28 0.9300 .
C29 C30 1.357(4) .
C29 H29 0.9300 .
C30 C31 1.362(5) .
C30 C33 1.495(5) .
C31 C32 1.386(5) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 O11 1.251(4) .
C33 O12 1.265(4) .
C34 N2 1.328(4) .
C34 C35 1.374(4) .
C34 H34 0.9300 .
C35 C36 1.377(5) .
C35 H35 0.9300 .
C36 C37 1.357(4) .
C36 C39 1.454(4) .
C37 C38 1.401(4) .
C37 H37 0.9300 .
C38 N2 1.314(4) .
C38 H38 0.9300 .
C39 C40 1.249(5) .
C39 H39 0.9300 .
C40 C41 1.474(5) .
C40 H40 0.9300 .
C41 C42' 1.252(18) .
C41 C45' 1.334(18) .
C41 C45 1.340(9) .
C41 C42 1.378(9) .
C42 C43 1.366(9) .
C42 H42 0.9300 .
C43 N1 1.32(12) .
C43 H43 0.9300 .
C44 N1 1.31(10) .
C44 C45 1.399(8) .
C44 H44 0.9300 .
C45 H45 0.9300 .
N1 Co1 2.07(13) 3_455
C43' N1' 1.3(2) .
C43' C42' 1.41(2) .
C43' H43' 0.9300 .
C45' C44' 1.39(2) .
C45' H45' 0.9300 .
C42' H42' 0.9300 .
C44' N1' 1.3(3) .
C44' H44' 0.9300 .
N1' Co1 1.9(3) 3_455
Co1 N1' 1.9(3) 3_545
Co1 O5 1.986(2) 6_556
Co1 O9 2.016(2) 3
Co1 O11 2.038(2) 8_556
Co1 N1 2.07(13) 3_545
Co1 O1 2.072(2) .
Co1 Co2 2.7313(6) .
Co2 O2 1.995(2) .
Co2 O12 2.000(2) 8_556
Co2 O8 2.037(2) 3
Co2 N2 2.044(2) .
Co2 O6 2.117(2) 6_556
O5 Co1 1.986(2) 6
O6 Co2 2.117(2) 6
O8 Co2 2.037(2) 3_445
O9 Co1 2.016(2) 3_445
O11 Co1 2.038(2) 8_455
O12 Co2 2.000(2) 8_455
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
O2 C1 C2 C7 -5.8(5) . .
O1 C1 C2 C7 173.9(3) . .
O2 C1 C2 C3 176.1(3) . .
O1 C1 C2 C3 -4.2(5) . .
C7 C2 C3 C4 1.0(6) . .
C1 C2 C3 C4 179.2(4) . .
C2 C3 C4 C5 0.2(6) . .
C3 C4 C5 C6 -1.8(6) . .
C3 C4 C5 O3 -178.7(4) . .
C4 C5 C6 C7 2.2(6) . .
O3 C5 C6 C7 179.4(4) . .
C3 C2 C7 C6 -0.6(6) . .
C1 C2 C7 C6 -178.8(4) . .
C5 C6 C7 C2 -1.0(7) . .
O3 C8 C9 C26 55.4(4) . .
O3 C8 C9 C18 -63.0(4) . .
O3 C8 C9 C10 175.3(3) . .
C8 C9 C10 O4 -56.0(4) . .
C26 C9 C10 O4 64.4(3) . .
C18 C9 C10 O4 -177.4(3) . .
C16 C11 C12 C13 1.4(6) . .
O4 C11 C12 C13 -177.8(3) . .
C11 C12 C13 C14 0.6(6) . .
C12 C13 C14 C15 -1.5(6) . .
C12 C13 C14 C17 174.0(3) . .
C13 C14 C15 C16 0.6(6) . .
C17 C14 C15 C16 -174.9(3) . .
C12 C11 C16 C15 -2.3(6) . .
O4 C11 C16 C15 176.8(4) . .
C14 C15 C16 C11 1.3(6) . .
C13 C14 C17 O6 -174.9(3) . .
C15 C14 C17 O6 0.6(5) . .
C13 C14 C17 O5 4.1(5) . .
C15 C14 C17 O5 179.5(3) . .
C8 C9 C18 O7 -61.7(4) . .
C26 C9 C18 O7 178.5(3) . .
C10 C9 C18 O7 59.2(4) . .
C24 C19 C20 C21 3.9(7) . .
O7 C19 C20 C21 -179.0(4) . .
C19 C20 C21 C22 -3.2(7) . .
C20 C21 C22 C23 0.2(7) . .
C20 C21 C22 C25 -174.7(4) . .
C21 C22 C23 C24 2.3(6) . .
C25 C22 C23 C24 177.0(3) . .
C20 C19 C24 C23 -1.6(6) . .
O7 C19 C24 C23 -178.2(4) . .
C22 C23 C24 C19 -1.6(6) . .
C23 C22 C25 O8 -2.5(6) . .
C21 C22 C25 O8 172.2(4) . .
C23 C22 C25 O9 -179.6(3) . .
C21 C22 C25 O9 -5.0(6) . .
C8 C9 C26 O10 179.8(3) . .
C18 C9 C26 O10 -60.3(4) . .
C10 C9 C26 O10 59.8(4) . .
C32 C27 C28 C29 -0.8(6) . .
O10 C27 C28 C29 -179.7(4) . .
C27 C28 C29 C30 3.2(6) . .
C28 C29 C30 C31 -2.6(6) . .
C28 C29 C30 C33 175.9(4) . .
C29 C30 C31 C32 -0.3(6) . .
C33 C30 C31 C32 -178.8(4) . .
C28 C27 C32 C31 -2.1(6) . .
O10 C27 C32 C31 176.9(3) . .
C30 C31 C32 C27 2.7(6) . .
C29 C30 C33 O11 7.7(6) . .
C31 C30 C33 O11 -173.8(4) . .
C29 C30 C33 O12 -173.7(3) . .
C31 C30 C33 O12 4.8(5) . .
N2 C34 C35 C36 -0.2(7) . .
C34 C35 C36 C37 1.9(6) . .
C34 C35 C36 C39 179.3(4) . .
C35 C36 C37 C38 -2.4(6) . .
C39 C36 C37 C38 -179.9(4) . .
C36 C37 C38 N2 1.3(6) . .
C37 C36 C39 C40 175.2(5) . .
C35 C36 C39 C40 -2.1(7) . .
C36 C39 C40 C41 -178.6(4) . .
C39 C40 C41 C42' 41.1(17) . .
C39 C40 C41 C45' -133.7(14) . .
C39 C40 C41 C45 -27.8(10) . .
C39 C40 C41 C42 157.8(7) . .
C42' C41 C42 C43 -55.3(13) . .
C45' C41 C42 C43 62.2(12) . .
C45 C41 C42 C43 -2.0(13) . .
C40 C41 C42 C43 172.5(7) . .
C41 C42 C43 N1 10(5) . .
C42' C41 C45 C44 71.2(11) . .
C45' C41 C45 C44 -49.1(12) . .
C42 C41 C45 C44 -0.3(13) . .
C40 C41 C45 C44 -175.0(6) . .
N1 C44 C45 C41 -6(5) . .
C45 C44 N1 C43 14(9) . .
C45 C44 N1 Co1 -174(3) . 3_455
C42 C43 N1 C44 -16(9) . .
C42 C43 N1 Co1 172(3) . 3_455
C42' C41 C45' C44' 1(3) . .
C45 C41 C45' C44' 53(2) . .
C42 C41 C45' C44' -74(2) . .
C40 C41 C45' C44' 175.9(16) . .
C45' C41 C42' C43' -6(3) . .
C45 C41 C42' C43' -75(2) . .
C42 C41 C42' C43' 47(2) . .
C40 C41 C42' C43' 178.5(14) . .
N1' C43' C42' C41 9(17) . .
C41 C45' C44' N1' 4(17) . .
C42' C43' N1' C44' -3(27) . .
C42' C43' N1' Co1 177(11) . 3_455
C45' C44' N1' C43' -3(27) . .
C45' C44' N1' Co1 177(10) . 3_455
N1' Co1 Co2 O2 70(38) 3_545 .
O5 Co1 Co2 O2 -86.78(10) 6_556 .
O9 Co1 Co2 O2 92.08(10) 3 .
O11 Co1 Co2 O2 -179.60(10) 8_556 .
N1 Co1 Co2 O2 69(14) 3_545 .
O1 Co1 Co2 O2 0.91(10) . .
N1' Co1 Co2 O12 -111(38) 3_545 8_556
O5 Co1 Co2 O12 92.96(10) 6_556 8_556
O9 Co1 Co2 O12 -88.18(10) 3 8_556
O11 Co1 Co2 O12 0.14(10) 8_556 8_556
N1 Co1 Co2 O12 -111(14) 3_545 8_556
O1 Co1 Co2 O12 -179.35(10) . 8_556
N1' Co1 Co2 O8 -23(38) 3_545 3
O5 Co1 Co2 O8 -179.57(10) 6_556 3
O9 Co1 Co2 O8 -0.71(10) 3 3
O11 Co1 Co2 O8 87.61(10) 8_556 3
N1 Co1 Co2 O8 -24(14) 3_545 3
O1 Co1 Co2 O8 -91.88(10) . 3
N1' Co1 Co2 N2 178(38) 3_545 .
O5 Co1 Co2 N2 21.7(3) 6_556 .
O9 Co1 Co2 N2 -159.4(3) 3 .
O11 Co1 Co2 N2 -71.1(3) 8_556 .
N1 Co1 Co2 N2 178(14) 3_545 .
O1 Co1 Co2 N2 109.4(3) . .
N1' Co1 Co2 O6 158(38) 3_545 6_556
O5 Co1 Co2 O6 1.03(9) 6_556 6_556
O9 Co1 Co2 O6 179.89(10) 3 6_556
O11 Co1 Co2 O6 -91.79(10) 8_556 6_556
N1 Co1 Co2 O6 157(14) 3_545 6_556
O1 Co1 Co2 O6 88.73(9) . 6_556
C37 C38 N2 C34 0.4(5) . .
C37 C38 N2 Co2 179.7(3) . .
C35 C34 N2 C38 -0.9(6) . .
C35 C34 N2 Co2 179.8(3) . .
O2 Co2 N2 C38 -108.1(3) . .
O12 Co2 N2 C38 76.1(3) 8_556 .
O8 Co2 N2 C38 -13.1(3) 3 .
O6 Co2 N2 C38 165.2(3) 6_556 .
Co1 Co2 N2 C38 145.2(3) . .
O2 Co2 N2 C34 71.2(3) . .
O12 Co2 N2 C34 -104.7(3) 8_556 .
O8 Co2 N2 C34 166.2(3) 3 .
O6 Co2 N2 C34 -15.6(3) 6_556 .
Co1 Co2 N2 C34 -35.5(5) . .
O2 C1 O1 Co1 3.4(5) . .
C2 C1 O1 Co1 -176.3(2) . .
N1' Co1 O1 C1 -170(7) 3_545 .
O5 Co1 O1 C1 89.8(3) 6_556 .
O9 Co1 O1 C1 -75.3(3) 3 .
O11 Co1 O1 C1 -4.8(6) 8_556 .
N1 Co1 O1 C1 -171(2) 3_545 .
Co2 Co1 O1 C1 -2.4(3) . .
O1 C1 O2 Co2 -2.0(5) . .
C2 C1 O2 Co2 177.6(2) . .
O12 Co2 O2 C1 -0.8(5) 8_556 .
O8 Co2 O2 C1 92.5(3) 3 .
N2 Co2 O2 C1 -166.0(3) . .
O6 Co2 O2 C1 -74.5(3) 6_556 .
Co1 Co2 O2 C1 0.1(3) . .
C6 C5 O3 C8 159.4(4) . .
C4 C5 O3 C8 -23.6(6) . .
C9 C8 O3 C5 -159.7(3) . .
C16 C11 O4 C10 4.9(6) . .
C12 C11 O4 C10 -175.9(3) . .
C9 C10 O4 C11 -178.0(3) . .
O6 C17 O5 Co1 7.6(5) . 6
C14 C17 O5 Co1 -171.3(2) . 6
O5 C17 O6 Co2 -10.5(5) . 6
C14 C17 O6 Co2 168.4(2) . 6
C9 C18 O7 C19 171.1(3) . .
C20 C19 O7 C18 -177.8(4) . .
C24 C19 O7 C18 -0.8(6) . .
O9 C25 O8 Co2 6.8(5) . 3_445
C22 C25 O8 Co2 -170.1(3) . 3_445
O8 C25 O9 Co1 -10.0(6) . 3_445
C22 C25 O9 Co1 166.9(2) . 3_445
C32 C27 O10 C26 -166.9(3) . .
C28 C27 O10 C26 12.0(5) . .
C9 C26 O10 C27 165.8(3) . .
O12 C33 O11 Co1 -2.9(5) . 8_455
C30 C33 O11 Co1 175.6(2) . 8_455
O11 C33 O12 Co2 3.0(6) . 8_455
C30 C33 O12 Co2 -175.6(2) . 8_455
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 0.820 -0.098 0.039 6830 1885 ' '
