#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/28/4512895.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_4512895
loop_
_publ_author_name
'Hu, Jin-Song'
'Huang, Xin-Hua'
'Pan, Cheng-Ling'
'Zhang, Lei'
_publ_section_title
;
 Photochemical and Magnetic Properties of Seven New Metal--Organic
 Frameworks Constructed by Flexible Tetrapyridines and V-Shaped
 Polycarboxylate Acids
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2272
_journal_paper_doi               10.1021/acs.cgd.5b00067
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C53 H42 Co2 N4 O16'
_chemical_formula_weight         1108.77
_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                 95.872(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   46.330(7)
_cell_length_b                   10.7270(15)
_cell_length_c                   23.714(3)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.09
_cell_measurement_theta_min      2.31
_cell_volume                     11724(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0759
_diffrn_reflns_av_sigmaI/netI    0.1545
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28564
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.631
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7252
_platon_squeeze_details
;
;
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.801
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         10310
_refine_ls_number_restraints     465
_refine_ls_restrained_S_all      0.805
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0316P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                4557
_reflns_number_total             10310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b00067_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4512895--4512901.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4512895
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
C1 C 0.96536(6) 0.2458(3) 0.00762(12) 0.0417(9) Uani 1 1 d U
C2 C 0.93969(6) 0.1860(2) -0.02559(12) 0.0394(8) Uani 1 1 d U
C3 C 0.90251(6) 0.1817(3) -0.10282(13) 0.0535(10) Uani 1 1 d U
H3 H 0.8922 0.2208 -0.1336 0.064 Uiso 1 1 calc R
C4 C 0.89628(6) 0.0617(3) -0.08893(13) 0.0487(9) Uani 1 1 d U
C5 C 0.93237(6) 0.0657(3) -0.01098(13) 0.0518(10) Uani 1 1 d U
H5 H 0.9424 0.0270 0.0203 0.062 Uiso 1 1 calc R
C6 C 0.91025(6) 0.0032(3) -0.04283(13) 0.0567(10) Uani 1 1 d U
H6 H 0.9050 -0.0770 -0.0330 0.068 Uiso 1 1 calc R
C7 C 0.92442(6) 0.2441(3) -0.07023(12) 0.0484(10) Uani 1 1 d U
H7 H 0.9287 0.3261 -0.0788 0.058 Uiso 1 1 calc R
C8 C 0.82867(6) -0.2916(3) -0.06969(13) 0.0567(10) Uani 1 1 d U
C9 C 0.86151(6) -0.1004(3) -0.10500(14) 0.0580(10) Uani 1 1 d U
C10 C 0.84323(7) -0.0794(3) -0.06530(15) 0.0777(12) Uani 1 1 d U
H10 H 0.8415 0.0004 -0.0508 0.093 Uiso 1 1 calc R
C11 C 0.86390(6) -0.2131(3) -0.12834(14) 0.0608(11) Uani 1 1 d U
H11 H 0.8765 -0.2265 -0.1558 0.073 Uiso 1 1 calc R
C12 C 0.84701(6) -0.3098(3) -0.11039(14) 0.0609(11) Uani 1 1 d U
H12 H 0.8483 -0.3884 -0.1265 0.073 Uiso 1 1 calc R
C13 C 0.82726(7) -0.1749(3) -0.04632(15) 0.0778(12) Uani 1 1 d U
H13 H 0.8154 -0.1609 -0.0176 0.093 Uiso 1 1 calc R
C14 C 0.81027(7) -0.3966(3) -0.05113(14) 0.0657(10) Uani 1 1 d U
C15 C 0.76232(6) 0.2374(3) 0.12012(12) 0.0439(8) Uani 1 1 d U
C16 C 0.78956(6) 0.2895(3) 0.15004(12) 0.0460(9) Uani 1 1 d U
C17 C 0.80483(6) 0.2236(3) 0.19302(13) 0.0610(11) Uani 1 1 d U
H17 H 0.7984 0.1451 0.2027 0.073 Uiso 1 1 calc R
C18 C 0.79952(6) 0.4022(3) 0.13581(14) 0.0621(11) Uani 1 1 d U
H18 H 0.7894 0.4467 0.1064 0.075 Uiso 1 1 calc R
C19 C 0.83914(6) 0.3884(3) 0.20702(14) 0.0578(10) Uani 1 1 d U
C20 C 0.82972(7) 0.2730(3) 0.22212(14) 0.0679(11) Uani 1 1 d U
H20 H 0.8399 0.2285 0.2514 0.081 Uiso 1 1 calc R
C21 C 0.82485(7) 0.4540(3) 0.16435(14) 0.0658(11) Uani 1 1 d U
H21 H 0.8316 0.5316 0.1541 0.079 Uiso 1 1 calc R
C22 C 0.93684(6) 0.5271(3) 0.22180(12) 0.0485(9) Uani 1 1 d U
H22 H 0.9511 0.5775 0.2403 0.058 Uiso 1 1 calc R
C23 C 0.94286(6) 0.4610(3) 0.17419(13) 0.0434(9) Uani 1 1 d U
C24 C 0.89375(6) 0.3852(3) 0.16580(13) 0.0534(10) Uani 1 1 d U
H24 H 0.8790 0.3394 0.1459 0.064 Uiso 1 1 calc R
C25 C 0.88858(6) 0.4475(3) 0.21384(13) 0.0490(9) Uani 1 1 d U
C26 C 0.97223(6) 0.4633(3) 0.15247(13) 0.0457(9) Uani 1 1 d U
C27 C 0.91002(6) 0.5197(3) 0.24241(13) 0.0527(10) Uani 1 1 d U
H27 H 0.9065 0.5627 0.2751 0.063 Uiso 1 1 calc R
C28 C 0.92094(6) 0.3900(3) 0.14666(13) 0.0535(10) Uani 1 1 d U
H28 H 0.9245 0.3447 0.1147 0.064 Uiso 1 1 calc R
C29 C 1.06705(6) 0.0733(3) 0.20704(12) 0.0447(9) Uani 1 1 d U
C30 C 1.05143(6) 0.2692(3) 0.17036(12) 0.0529(10) Uani 1 1 d U
H30 H 1.0525 0.3555 0.1735 0.063 Uiso 1 1 calc R
C31 C 1.06783(6) 0.1998(3) 0.21029(13) 0.0532(10) Uani 1 1 d U
H31 H 1.0794 0.2390 0.2394 0.064 Uiso 1 1 calc R
C32 C 1.03384(6) 0.1009(3) 0.12481(13) 0.0523(9) Uani 1 1 d U
H32 H 1.0226 0.0646 0.0944 0.063 Uiso 1 1 calc R
C33 C 1.04889(6) 0.0227(3) 0.16342(13) 0.0520(10) Uani 1 1 d U
H33 H 1.0468 -0.0633 0.1601 0.062 Uiso 1 1 calc R
C34 C 1.10135(6) 0.0427(2) 0.28628(12) 0.0446(9) Uani 1 1 d U
H34A H 1.0916 0.1023 0.3086 0.054 Uiso 1 1 calc R
H34B H 1.1172 0.0847 0.2703 0.054 Uiso 1 1 calc R
C35 C 1.02922(6) -0.2446(3) 0.45765(13) 0.0573(10) Uani 1 1 d U
H35 H 1.0098 -0.2214 0.4514 0.069 Uiso 1 1 calc R
C36 C 1.06505(6) -0.3460(3) 0.51022(13) 0.0603(10) Uani 1 1 d U
H36 H 1.0713 -0.3949 0.5415 0.072 Uiso 1 1 calc R
C37 C 1.08454(7) -0.3177(3) 0.47365(13) 0.0620(10) Uani 1 1 d U
H37 H 1.1036 -0.3460 0.4802 0.074 Uiso 1 1 calc R
C38 C 1.04689(6) -0.2100(3) 0.41776(13) 0.0583(10) Uani 1 1 d U
H38 H 1.0398 -0.1641 0.3861 0.070 Uiso 1 1 calc R
C39 C 1.07587(6) -0.2458(3) 0.42607(13) 0.0502(9) Uani 1 1 d U
C40 C 1.08723(6) -0.1180(3) 0.34971(12) 0.0457(9) Uani 1 1 d U
H40A H 1.0773 -0.0510 0.3673 0.055 Uiso 1 1 calc R
H40B H 1.0737 -0.1549 0.3205 0.055 Uiso 1 1 calc R
C41 C 1.12668(6) -0.1631(3) 0.28835(12) 0.0474(9) Uani 1 1 d U
H41A H 1.1350 -0.2294 0.3127 0.057 Uiso 1 1 calc R
H41B H 1.1124 -0.1989 0.2601 0.057 Uiso 1 1 calc R
C42 C 1.11279(6) -0.0652(3) 0.32289(12) 0.0384(8) Uani 1 1 d U
C43 C 1.13647(6) -0.0210(3) 0.36780(11) 0.0440(8) Uani 1 1 d U
H43A H 1.1427 -0.0901 0.3925 0.053 Uiso 1 1 calc R
H43B H 1.1531 0.0074 0.3495 0.053 Uiso 1 1 calc R
C44 C 1.17679(6) -0.3368(3) 0.17204(13) 0.0552(9) Uani 1 1 d U
H44 H 1.1750 -0.4217 0.1646 0.066 Uiso 1 1 calc R
C45 C 1.16326(6) -0.1627(3) 0.22508(13) 0.0493(9) Uani 1 1 d U
C46 C 1.19675(7) -0.1537(3) 0.15546(13) 0.0597(9) Uani 1 1 d U
H46 H 1.2094 -0.1061 0.1362 0.072 Uiso 1 1 calc R
C47 C 1.16083(6) -0.2880(3) 0.21318(13) 0.0523(10) Uani 1 1 d U
H47 H 1.1488 -0.3387 0.2323 0.063 Uiso 1 1 calc R
C48 C 1.18213(7) -0.0934(3) 0.19552(14) 0.0613(11) Uani 1 1 d U
H48 H 1.1848 -0.0086 0.2025 0.074 Uiso 1 1 calc R
C49 C 1.15653(6) 0.2873(3) 0.50885(12) 0.0524(10) Uani 1 1 d U
H49 H 1.1497 0.3506 0.5308 0.063 Uiso 1 1 calc R
C50 C 1.14606(6) 0.1333(3) 0.43777(12) 0.0396(8) Uani 1 1 d U
C51 C 1.13705(6) 0.2269(3) 0.47039(12) 0.0484(10) Uani 1 1 d U
H51 H 1.1176 0.2504 0.4667 0.058 Uiso 1 1 calc R
C52 C 1.17467(6) 0.1007(3) 0.44502(12) 0.0448(9) Uani 1 1 d U
H52 H 1.1818 0.0364 0.4241 0.054 Uiso 1 1 calc R
C53 C 1.19254(6) 0.1660(3) 0.48430(12) 0.0485(9) Uani 1 1 d U
H53 H 1.2120 0.1426 0.4891 0.058 Uiso 1 1 calc R
Co1 Co 1.008540(8) 0.33105(4) 0.069107(17) 0.04020(12) Uani 1 1 d .
Co2 Co 0.714902(8) 0.15164(4) 0.074686(17) 0.04088(13) Uani 1 1 d .
N1 N 1.03733(5) -0.3085(2) 0.50475(10) 0.0464(8) Uani 1 1 d U
N2 N 1.18474(5) 0.2594(2) 0.51605(10) 0.0458(7) Uani 1 1 d U
N3 N 1.03426(5) 0.2226(2) 0.12791(10) 0.0427(7) Uani 1 1 d U
N4 N 1.19441(5) -0.2717(2) 0.14228(10) 0.0438(7) Uani 1 1 d U
O1 O 0.73662(4) 0.06998(17) 0.00953(8) 0.0491(6) Uani 1 1 d .
H1A H 0.7251 0.0030 -0.0075 0.074 Uiso 0.50 1 d PR
H1B H 0.7394 0.1318 -0.0187 0.074 Uiso 0.50 1 d PR
O2 O 0.74815(4) 0.29807(16) 0.08169(8) 0.0455(6) Uani 1 1 d U
O3 O 0.75372(4) 0.13046(18) 0.13415(8) 0.0555(7) Uani 1 1 d U
O4 O 0.97763(4) 0.37051(18) 0.12293(9) 0.0560(7) Uani 1 1 d U
O5 O 0.98889(4) 0.55155(18) 0.16421(9) 0.0647(7) Uani 1 1 d U
O6 O 0.98100(4) 0.18032(16) 0.04303(8) 0.0476(6) Uani 1 1 d U
O7 O 0.97132(4) 0.35876(17) -0.00030(8) 0.0475(6) Uani 1 1 d U
O8 O 0.80818(4) -0.49173(17) -0.08136(8) 0.0522(6) Uani 1 1 d U
O9 O 0.79819(6) -0.3809(2) -0.00707(12) 0.1289(10) Uani 1 1 d U
O10 O 0.87618(5) 0.00029(19) -0.12674(9) 0.0687(7) Uani 1 1 d U
O11 O 0.86324(4) 0.4398(2) 0.23925(9) 0.0654(7) Uani 1 1 d U
O12 O 1.02789(4) 0.50068(15) 0.09254(8) 0.0466(6) Uani 1 1 d .
H12A H 1.0172 0.5400 0.1203 0.070 Uiso 0.50 1 d PR
H12B H 1.0277 0.5533 0.0598 0.070 Uiso 0.50 1 d PR
O13 O 1.08142(4) -0.00738(17) 0.24222(8) 0.0478(6) Uani 1 1 d U
O18 O 1.12621(4) 0.07824(17) 0.40072(8) 0.0467(6) Uani 1 1 d U
O19 O 1.09613(4) -0.21119(18) 0.39189(9) 0.0537(7) Uani 1 1 d U
O20 O 1.14870(4) -0.10070(18) 0.26183(9) 0.0560(7) Uani 1 1 d U
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
O7 C1 O6 120.9(2) . .
O7 C1 C2 120.4(2) . .
O6 C1 C2 118.7(2) . .
O7 C1 Co1 64.23(14) . .
O6 C1 Co1 56.72(13) . .
C2 C1 Co1 175.2(2) . .
C7 C2 C5 119.9(3) . .
C7 C2 C1 122.2(2) . .
C5 C2 C1 117.8(2) . .
C4 C3 C7 118.8(3) . .
C4 C3 H3 120.6 . .
C7 C3 H3 120.6 . .
C6 C4 C3 122.1(3) . .
C6 C4 O10 122.0(3) . .
C3 C4 O10 115.8(3) . .
C6 C5 C2 120.0(3) . .
C6 C5 H5 120.0 . .
C2 C5 H5 120.0 . .
C4 C6 C5 118.6(3) . .
C4 C6 H6 120.7 . .
C5 C6 H6 120.7 . .
C2 C7 C3 120.4(3) . .
C2 C7 H7 119.8 . .
C3 C7 H7 119.8 . .
C12 C8 C13 118.3(3) . .
C12 C8 C14 120.8(3) . .
C13 C8 C14 120.8(3) . .
C11 C9 C10 121.6(3) . .
C11 C9 O10 118.7(3) . .
C10 C9 O10 119.4(3) . .
C9 C10 C13 120.3(3) . .
C9 C10 H10 119.8 . .
C13 C10 H10 119.8 . .
C9 C11 C12 118.3(3) . .
C9 C11 H11 120.9 . .
C12 C11 H11 120.9 . .
C8 C12 C11 121.4(3) . .
C8 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C10 C13 C8 120.0(3) . .
C10 C13 H13 120.0 . .
C8 C13 H13 120.0 . .
O8 C14 O9 125.3(3) . .
O8 C14 C8 117.3(3) . .
O9 C14 C8 117.4(3) . .
O2 C15 O3 120.4(2) . .
O2 C15 C16 120.5(3) . .
O3 C15 C16 119.1(3) . .
O2 C15 Co2 60.56(14) . .
O3 C15 Co2 59.94(14) . .
C16 C15 Co2 176.7(2) . .
C18 C16 C17 118.8(3) . .
C18 C16 C15 120.7(3) . .
C17 C16 C15 120.4(3) . .
C16 C17 C20 120.7(3) . .
C16 C17 H17 119.6 . .
C20 C17 H17 119.6 . .
C16 C18 C21 121.6(3) . .
C16 C18 H18 119.2 . .
C21 C18 H18 119.2 . .
C21 C19 C20 121.5(3) . .
C21 C19 O11 120.4(3) . .
C20 C19 O11 118.0(3) . .
C19 C20 C17 119.0(3) . .
C19 C20 H20 120.5 . .
C17 C20 H20 120.5 . .
C19 C21 C18 118.4(3) . .
C19 C21 H21 120.8 . .
C18 C21 H21 120.8 . .
C23 C22 C27 121.4(3) . .
C23 C22 H22 119.3 . .
C27 C22 H22 119.3 . .
C28 C23 C22 117.9(3) . .
C28 C23 C26 119.7(3) . .
C22 C23 C26 122.4(3) . .
C25 C24 C28 120.0(3) . .
C25 C24 H24 120.0 . .
C28 C24 H24 120.0 . .
C24 C25 O11 124.6(3) . .
C24 C25 C27 120.4(3) . .
O11 C25 C27 115.0(3) . .
O5 C26 O4 125.3(3) . .
O5 C26 C23 120.1(3) . .
O4 C26 C23 114.6(3) . .
C25 C27 C22 119.1(3) . .
C25 C27 H27 120.5 . .
C22 C27 H27 120.5 . .
C23 C28 C24 121.1(3) . .
C23 C28 H28 119.4 . .
C24 C28 H28 119.4 . .
O13 C29 C31 127.2(3) . .
O13 C29 C33 116.3(3) . .
C31 C29 C33 116.5(3) . .
N3 C30 C31 124.8(3) . .
N3 C30 H30 117.6 . .
C31 C30 H30 117.6 . .
C29 C31 C30 119.5(3) . .
C29 C31 H31 120.2 . .
C30 C31 H31 120.2 . .
N3 C32 C33 124.5(3) . .
N3 C32 H32 117.7 . .
C33 C32 H32 117.7 . .
C29 C33 C32 119.2(3) . .
C29 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
O13 C34 C42 107.2(2) . .
O13 C34 H34A 110.3 . .
C42 C34 H34A 110.3 . .
O13 C34 H34B 110.3 . .
C42 C34 H34B 110.3 . .
H34A C34 H34B 108.5 . .
N1 C35 C38 125.7(3) . .
N1 C35 H35 117.2 . .
C38 C35 H35 117.2 . .
N1 C36 C37 124.7(3) . .
N1 C36 H36 117.7 . .
C37 C36 H36 117.7 . .
C36 C37 C39 119.3(3) . .
C36 C37 H37 120.4 . .
C39 C37 H37 120.4 . .
C35 C38 C39 117.8(3) . .
C35 C38 H38 121.1 . .
C39 C38 H38 121.1 . .
O19 C39 C37 118.5(3) . .
O19 C39 C38 123.9(3) . .
C37 C39 C38 117.5(3) . .
O19 C40 C42 111.8(2) . .
O19 C40 H40A 109.3 . .
C42 C40 H40A 109.3 . .
O19 C40 H40B 109.3 . .
C42 C40 H40B 109.3 . .
H40A C40 H40B 107.9 . .
O20 C41 C42 106.1(2) . .
O20 C41 H41A 110.5 . .
C42 C41 H41A 110.5 . .
O20 C41 H41B 110.5 . .
C42 C41 H41B 110.5 . .
H41A C41 H41B 108.7 . .
C34 C42 C40 106.6(2) . .
C34 C42 C41 111.4(2) . .
C40 C42 C41 111.2(2) . .
C34 C42 C43 110.4(2) . .
C40 C42 C43 111.2(2) . .
C41 C42 C43 106.1(2) . .
O18 C43 C42 110.9(2) . .
O18 C43 H43A 109.5 . .
C42 C43 H43A 109.5 . .
O18 C43 H43B 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 108.0 . .
N4 C44 C47 125.2(3) . .
N4 C44 H44 117.4 . .
C47 C44 H44 117.4 . .
O20 C45 C47 125.8(3) . .
O20 C45 C48 116.7(3) . .
C47 C45 C48 117.5(3) . .
N4 C46 C48 125.7(3) . .
N4 C46 H46 117.1 . .
C48 C46 H46 117.1 . .
C45 C47 C44 118.3(3) . .
C45 C47 H47 120.8 . .
C44 C47 H47 120.8 . .
C46 C48 C45 118.3(3) . .
C46 C48 H48 120.9 . .
C45 C48 H48 120.9 . .
N2 C49 C51 123.1(3) . .
N2 C49 H49 118.5 . .
C51 C49 H49 118.5 . .
O18 C50 C51 117.9(2) . .
O18 C50 C52 124.1(3) . .
C51 C50 C52 118.0(3) . .
C50 C51 C49 120.4(3) . .
C50 C51 H51 119.8 . .
C49 C51 H51 119.8 . .
C50 C52 C53 117.7(3) . .
C50 C52 H52 121.2 . .
C53 C52 H52 121.2 . .
N2 C53 C52 126.2(3) . .
N2 C53 H53 116.9 . .
C52 C53 H53 116.9 . .
O4 Co1 O12 87.86(8) . .
O4 Co1 N3 94.93(9) . .
O12 Co1 N3 96.19(8) . .
O4 Co1 O6 84.33(8) . .
O12 Co1 O6 168.28(7) . .
N3 Co1 O6 93.18(8) . .
O4 Co1 N1 171.68(8) . 6
O12 Co1 N1 90.37(8) . 6
N3 Co1 N1 93.35(9) . 6
O6 Co1 N1 96.11(8) . 6
O4 Co1 O7 84.14(7) . .
O12 Co1 O7 110.65(7) . .
N3 Co1 O7 153.06(8) . .
O6 Co1 O7 59.90(7) . .
N1 Co1 O7 88.88(8) 6 .
O4 Co1 C1 82.65(8) . .
O12 Co1 C1 140.02(8) . .
N3 Co1 C1 123.20(9) . .
O6 Co1 C1 30.02(7) . .
N1 Co1 C1 93.55(9) 6 .
O7 Co1 C1 29.89(7) . .
O8 Co2 N2 96.62(8) 7_645 8_455
O8 Co2 N4 89.33(8) 7_645 3_455
N2 Co2 N4 90.29(9) 8_455 3_455
O8 Co2 O1 90.04(8) 7_645 .
N2 Co2 O1 92.22(8) 8_455 .
N4 Co2 O1 177.46(8) 3_455 .
O8 Co2 O3 105.48(8) 7_645 .
N2 Co2 O3 157.74(8) 8_455 .
N4 Co2 O3 87.42(8) 3_455 .
O1 Co2 O3 90.38(7) . .
O8 Co2 O2 165.32(7) 7_645 .
N2 Co2 O2 98.01(8) 8_455 .
N4 Co2 O2 91.76(8) 3_455 .
O1 Co2 O2 88.23(7) . .
O3 Co2 O2 59.97(7) . .
O8 Co2 C15 135.74(9) 7_645 .
N2 Co2 C15 127.58(9) 8_455 .
N4 Co2 C15 88.48(9) 3_455 .
O1 Co2 C15 90.26(8) . .
O3 Co2 C15 30.26(8) . .
O2 Co2 C15 29.74(7) . .
C35 N1 C36 114.9(3) . .
C35 N1 Co1 120.9(2) . 6_556
C36 N1 Co1 123.9(2) . 6_556
C53 N2 C49 114.7(2) . .
C53 N2 Co2 121.24(18) . 8_556
C49 N2 Co2 124.0(2) . 8_556
C32 N3 C30 115.2(2) . .
C32 N3 Co1 120.89(19) . .
C30 N3 Co1 123.88(19) . .
C46 N4 C44 115.0(3) . .
C46 N4 Co2 121.8(2) . 3_545
C44 N4 Co2 123.1(2) . 3_545
Co2 O1 H1A 109.3 . .
Co2 O1 H1B 109.2 . .
H1A O1 H1B 109.5 . .
C15 O2 Co2 89.69(16) . .
C15 O3 Co2 89.79(16) . .
C26 O4 Co1 134.38(19) . .
C1 O6 Co1 93.26(16) . .
C1 O7 Co1 85.88(15) . .
C14 O8 Co2 131.0(2) . 7_645
C4 O10 C9 116.5(2) . .
C25 O11 C19 116.9(2) . .
Co1 O12 H12A 109.2 . .
Co1 O12 H12B 109.2 . .
H12A O12 H12B 109.5 . .
C29 O13 C34 117.3(2) . .
C50 O18 C43 116.2(2) . .
C39 O19 C40 116.0(2) . .
C45 O20 C41 119.3(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O7 1.261(3) .
C1 O6 1.264(3) .
C1 C2 1.502(3) .
C1 Co1 2.523(3) .
C2 C7 1.362(4) .
C2 C5 1.388(4) .
C3 C4 1.367(4) .
C3 C7 1.384(3) .
C3 H3 0.9300 .
C4 C6 1.365(4) .
C4 O10 1.391(3) .
C5 C6 1.382(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C12 1.364(4) .
C8 C13 1.373(4) .
C8 C14 1.505(4) .
C9 C11 1.340(4) .
C9 C10 1.348(5) .
C9 O10 1.402(3) .
C10 C13 1.367(4) .
C10 H10 0.9300 .
C11 C12 1.392(4) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O8 1.245(3) .
C14 O9 1.246(4) .
C15 O2 1.250(3) .
C15 O3 1.270(3) .
C15 C16 1.492(4) .
C15 Co2 2.520(3) .
C16 C18 1.349(4) .
C16 C17 1.375(4) .
C17 C20 1.387(4) .
C17 H17 0.9300 .
C18 C21 1.408(4) .
C18 H18 0.9300 .
C19 C21 1.349(4) .
C19 C20 1.372(4) .
C19 O11 1.400(3) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.386(4) .
C22 C27 1.383(4) .
C22 H22 0.9300 .
C23 C28 1.379(4) .
C23 C26 1.504(4) .
C24 C25 1.363(4) .
C24 C28 1.383(4) .
C24 H24 0.9300 .
C25 O11 1.376(3) .
C25 C27 1.381(4) .
C26 O5 1.235(3) .
C26 O4 1.257(3) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 O13 1.332(3) .
C29 C31 1.359(4) .
C29 C33 1.376(4) .
C30 N3 1.316(3) .
C30 C31 1.371(4) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 N3 1.308(3) .
C32 C33 1.378(4) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 O13 1.427(3) .
C34 C42 1.509(4) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 N1 1.332(3) .
C35 C38 1.364(4) .
C35 H35 0.9300 .
C36 N1 1.339(3) .
C36 C37 1.349(4) .
C36 H36 0.9300 .
C37 C39 1.392(4) .
C37 H37 0.9300 .
C38 C39 1.391(4) .
C38 H38 0.9300 .
C39 O19 1.353(3) .
C40 O19 1.444(3) .
C40 C42 1.511(4) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 O20 1.420(3) .
C41 C42 1.516(4) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.524(3) .
C43 O18 1.430(3) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 N4 1.330(4) .
C44 C47 1.386(4) .
C44 H44 0.9300 .
C45 O20 1.333(3) .
C45 C47 1.376(4) .
C45 C48 1.390(4) .
C46 N4 1.306(3) .
C46 C48 1.383(4) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 N2 1.335(3) .
C49 C51 1.378(4) .
C49 H49 0.9300 .
C50 O18 1.342(3) .
C50 C51 1.359(4) .
C50 C52 1.365(4) .
C51 H51 0.9300 .
C52 C53 1.373(4) .
C52 H52 0.9300 .
C53 N2 1.325(3) .
C53 H53 0.9300 .
Co1 O4 2.057(2) .
Co1 O12 2.0788(17) .
Co1 N3 2.092(2) .
Co1 O6 2.1128(18) .
Co1 N1 2.141(2) 6
Co1 O7 2.2781(18) .
Co2 O8 2.0361(18) 7_645
Co2 N2 2.098(2) 8_455
Co2 N4 2.111(2) 3_455
Co2 O1 2.1178(19) .
Co2 O3 2.1808(19) .
Co2 O2 2.1943(18) .
N1 Co1 2.141(2) 6_556
N2 Co2 2.098(2) 8_556
N4 Co2 2.111(2) 3_545
O1 H1A 0.9600 .
O1 H1B 0.9600 .
O8 Co2 2.0361(18) 7_645
O12 H12A 0.9600 .
O12 H12B 0.9600 .
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 0.000 -0.036 0.250 168 40 ' '
2 0.000 0.036 0.750 168 40 ' '
3 0.250 -0.006 0.260 833 150 ' '
4 0.392 0.007 0.385 22 2 ' '
5 0.392 -0.007 0.885 22 2 ' '
6 0.608 0.007 0.115 22 2 ' '
7 0.608 -0.007 0.615 22 2 ' '
8 0.750 0.263 0.423 833 150 ' '
9 0.500 0.536 0.750 168 40 ' '
10 0.500 0.464 0.250 168 40 ' '
11 0.108 0.507 0.115 22 2 ' '
12 0.108 0.493 0.615 22 2 ' '
13 0.892 0.493 0.885 22 2 ' '
14 0.892 0.507 0.385 22 2 ' '
