#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:14:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180383 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/52/7205234.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_7205234
loop_
_publ_author_name
'Karmakar, Anirban'
'Goldberg, Israel'
_publ_section_title
;
 Coordination polymers of flexible tetracarboxylic acids with metal
 ions. II. Supramolecular assemblies of 5,5′-methylene- and
 5,5′-(ethane-1,2-diyl)-bis(oxy)diisophthalic acid ligands with
 d-transition metals
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              350
_journal_paper_doi               10.1039/c0ce00268b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C30 H26 Co2 N2 O12'
_chemical_formula_sum            'C30 H26 Co2 N2 O12'
_chemical_formula_weight         724.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           8
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2y'
_symmetry_space_group_name_H-M   'C 1 m 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                 105.7777(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5405(3)
_cell_length_b                   21.5306(5)
_cell_length_c                   13.5016(3)
_cell_measurement_reflns_used    4354
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.46
_cell_volume                     3787.89(15)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        'Denzo & Scalepack'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 12.8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '1 deg. φ & ω scans'
_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  0.0491
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16647
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.8358
_exptl_absorpt_correction_T_min  0.7366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.465(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7833
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0708P)²+0.3994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1181
_reflns_number_gt                6458
_reflns_number_total             7833
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00268B.TXT
_cod_data_source_block           ka13
_cod_original_sg_symbol_H-M      'C m'
_cod_database_code               7205234
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1A Co -0.2111(3) 0.0000 0.6422(3) 0.01424(16) Uani 1 2 d S . .
Co1B Co -0.0577(3) 0.0000 0.8327(3) 0.01443(16) Uani 1 2 d S . .
Co2 Co -0.0270(3) 0.27231(3) 0.2131(3) 0.02416(14) Uani 1 1 d . . .
O1 O -0.1263(4) 0.34222(14) 0.2436(4) 0.0344(7) Uani 1 1 d . . .
H1A H -0.1871 0.3344 0.2104 0.052 Uiso 1 1 d R . .
H1B H -0.1210 0.3433 0.3182 0.052 Uiso 1 1 d R . .
O2 O 0.0611(3) 0.19856(15) 0.1800(4) 0.0335(7) Uani 1 1 d . . .
H2a H 0.1109 0.2003 0.1535 0.050 Uiso 1 1 d R . .
H2b H 0.0880 0.1764 0.2462 0.050 Uiso 1 1 d R . .
O3 O -0.0036(3) 0.06546(16) 0.7526(4) 0.0321(8) Uani 1 1 d . . .
O4 O -0.1240(3) 0.06640(15) 0.6019(4) 0.0277(7) Uani 1 1 d . . .
C5 C -0.0417(4) 0.0847(2) 0.6621(4) 0.0220(9) Uani 1 1 d . . .
C6 C 0.0166(4) 0.1347(2) 0.6251(4) 0.0216(9) Uani 1 1 d . . .
C7 C 0.0396(4) 0.2064(2) 0.4977(4) 0.0206(8) Uani 1 1 d . . .
C8 C -0.0176(4) 0.1600(2) 0.5273(4) 0.0222(8) Uani 1 1 d . . .
H8 H -0.0796 0.1458 0.4811 0.027 Uiso 1 1 calc R . .
C9 C 0.0066(4) 0.2318(2) 0.3892(4) 0.0291(10) Uani 1 1 d . . .
O10 O -0.0696(3) 0.21039(16) 0.3250(4) 0.0324(7) Uani 1 1 d . . .
O11 O 0.0606(3) 0.27520(15) 0.3657(4) 0.0313(7) Uani 1 1 d . . .
C12 C 0.1295(4) 0.2293(2) 0.5632(4) 0.0230(8) Uani 1 1 d . . .
H12 H 0.1656 0.2624 0.5424 0.028 Uiso 1 1 calc R . .
C13 C 0.1658(4) 0.2024(2) 0.6609(4) 0.0199(8) Uani 1 1 d . . .
C14 C 0.1101(4) 0.1558(2) 0.6919(4) 0.0208(8) Uani 1 1 d . . .
H14 H 0.1348 0.1379 0.7584 0.025 Uiso 1 1 calc R . .
O15 O 0.2549(3) 0.21818(14) 0.7311(4) 0.0236(6) Uani 1 1 d . . .
C16 C 0.3165(4) 0.2659(2) 0.7050(4) 0.0224(9) Uani 1 1 d . . .
H16A H 0.2825 0.3068 0.7029 0.027 Uiso 1 1 calc R . .
H16B H 0.3278 0.2577 0.6368 0.027 Uiso 1 1 calc R . .
C17 C 0.4161(4) 0.2651(2) 0.7870(4) 0.0218(9) Uani 1 1 d . . .
H17A H 0.4567 0.3029 0.7833 0.026 Uiso 1 1 calc R . .
H17B H 0.4044 0.2627 0.8562 0.026 Uiso 1 1 calc R . .
O18 O 0.4674(3) 0.21090(16) 0.7663(4) 0.0332(8) Uani 1 1 d . . .
C19 C 0.5656(4) 0.2001(2) 0.8258(4) 0.0244(9) Uani 1 1 d . . .
C20 C 0.6151(4) 0.1503(2) 0.7932(4) 0.0275(9) Uani 1 1 d . . .
H20 H 0.5809 0.1269 0.7343 0.033 Uiso 1 1 calc R . .
C21 C 0.7143(4) 0.1356(2) 0.8475(4) 0.0240(9) Uani 1 1 d . . .
C22 C 0.7708(4) 0.0857(2) 0.8100(4) 0.0254(9) Uani 1 1 d . . .
O23 O 0.8545(3) 0.06712(17) 0.8684(4) 0.0381(9) Uani 1 1 d . . .
O24 O 0.7313(3) 0.06460(16) 0.7213(4) 0.0331(8) Uani 1 1 d . . .
C25 C 0.7655(4) 0.17072(19) 0.9349(4) 0.0179(8) Uani 1 1 d . . .
H25 H 0.8336 0.1606 0.9726 0.022 Uiso 1 1 calc R . .
C26 C 0.7144(4) 0.22033(19) 0.9644(4) 0.0197(8) Uani 1 1 d . . .
C27 C 0.7701(4) 0.25890(18) 1.0534(4) 0.0198(8) Uani 1 1 d . . .
O28 O 0.7208(3) 0.29555(14) 1.0961(4) 0.0298(7) Uani 1 1 d . . .
O29 O 0.8675(3) 0.25391(15) 1.0789(4) 0.0254(6) Uani 1 1 d . . .
C30 C 0.6136(4) 0.2348(2) 0.9107(4) 0.0212(9) Uani 1 1 d . . .
H30 H 0.5787 0.2682 0.9325 0.025 Uiso 1 1 calc R . .
N31A N 0.0715(5) 0.3301(2) 0.1635(5) 0.037(2) Uani 0.50 1 d PG . 1
C32A C 0.1728(5) 0.3351(2) 0.2223(4) 0.0308(19) Uani 0.50 1 d PG . 1
H32A H 0.1989 0.3072 0.2779 0.037 Uiso 0.50 1 calc PR . 1
C33A C 0.2359(4) 0.3808(3) 0.1998(4) 0.0248(17) Uani 0.50 1 d PG . 1
H33A H 0.3052 0.3842 0.2400 0.030 Uiso 0.50 1 calc PR . 1
C34A C 0.1977(4) 0.4215(2) 0.1185(4) 0.0252(18) Uani 0.50 1 d PG . 1
C35A C 0.0964(4) 0.4165(2) 0.0597(4) 0.0260(18) Uani 0.50 1 d PG . 1
H35A H 0.0703 0.4444 0.0042 0.031 Uiso 0.50 1 calc PR . 1
C36A C 0.0333(4) 0.3708(2) 0.0822(4) 0.0102(13) Uani 0.50 1 d PG . 1
H36A H -0.0360 0.3674 0.0421 0.022 Uiso 0.50 1 calc PR . 1
C37A C 0.2705(6) 0.4719(4) 0.0972(7) 0.0266(18) Uani 0.50 1 d P . 1
H37A H 0.3377 0.4611 0.1451 0.032 Uiso 0.50 1 calc PR . 1
H37B H 0.2767 0.4611 0.0279 0.032 Uiso 0.50 1 calc PR . 1
N38 N 0.0673(4) 0.0000 0.9613(4) 0.0184(10) Uani 1 2 d S . .
C39A C 0.1401(7) 0.0448(6) 0.9796(7) 0.040(2) Uani 0.58 1 d P . 1
H39A H 0.1320 0.0779 0.9315 0.048 Uiso 0.58 1 calc PR . 1
C40A C 0.2270(7) 0.0457(4) 1.0653(8) 0.047(2) Uani 0.58 1 d P . 1
H40A H 0.2783 0.0767 1.0721 0.057 Uiso 0.58 1 calc PR . 1
C41 C 0.2354(5) 0.0000 1.1393(5) 0.0241(13) Uani 1 2 d S . 1
C42 C 0.3223(5) 0.0000 1.2396(5) 0.0270(13) Uani 1 2 d S . 1
H42A H 0.3155 0.0372 1.2804 0.032 Uiso 0.50 1 calc PR . 1
H42B H 0.3155 -0.0372 1.2804 0.032 Uiso 0.50 1 calc PR . 1
C43 C 0.4290(5) 0.0000 1.2209(5) 0.0334(15) Uani 1 2 d S . 1
H43A H 0.4362 -0.0372 1.1802 0.040 Uiso 0.50 1 calc PR . 1
H43B H 0.4362 0.0372 1.1802 0.040 Uiso 0.50 1 calc PR . 1
C44 C 0.5145(5) 0.0000 1.3219(5) 0.0289(14) Uani 1 2 d S . 1
C45 C 0.5540(4) -0.0542(2) 1.3698(4) 0.0378(11) Uani 1 1 d . . 1
H45 H 0.5274 -0.0929 1.3408 0.045 Uiso 1 1 calc R . 1
C46 C 0.6326(4) -0.0529(2) 1.4603(4) 0.0345(10) Uani 1 1 d . . 1
H46 H 0.6613 -0.0910 1.4902 0.041 Uiso 1 1 calc R . 1
N47 N 0.6689(4) 0.0000 1.5065(4) 0.0169(10) Uani 1 2 d S . 1
N31B N 0.0534(3) 0.3407(2) 0.1473(3) 0.0220(14) Uani 0.50 1 d PG . 2
C32B C 0.1539(3) 0.3547(2) 0.2012(3) 0.0305(19) Uani 0.50 1 d PG . 2
H32B H 0.1847 0.3344 0.2645 0.037 Uiso 0.50 1 calc PR . 2
C33B C 0.2093(3) 0.3983(3) 0.1623(3) 0.034(2) Uani 0.50 1 d PG . 2
H33B H 0.2780 0.4078 0.1992 0.040 Uiso 0.50 1 calc PR . 2
C34B C 0.1642(3) 0.4279(2) 0.0696(3) 0.0244(17) Uani 0.50 1 d PG . 2
C35B C 0.0637(4) 0.4140(3) 0.0157(3) 0.033(2) Uani 0.50 1 d PG . 2
H35B H 0.0329 0.4343 -0.0476 0.040 Uiso 0.50 1 calc PR . 2
C36B C 0.0083(3) 0.3704(3) 0.0546(3) 0.046(2) Uani 0.50 1 d PG . 2
H36B H -0.0603 0.3609 0.0177 0.055 Uiso 0.50 1 calc PR . 2
C37B C 0.2253(7) 0.4758(4) 0.0256(7) 0.035(2) Uani 0.50 1 d P . 2
H37C H 0.2979 0.4645 0.0570 0.042 Uiso 0.50 1 calc PR . 2
H37D H 0.2111 0.4645 -0.0480 0.042 Uiso 0.50 1 calc PR . 2
C39B C 0.0804(7) 0.0446(5) 1.0314(7) 0.032(2) Uani 0.42 1 d P . 2
H39B H 0.0311 0.0771 1.0200 0.038 Uiso 0.42 1 calc PR . 2
C40B C 0.1603(7) 0.0469(5) 1.1192(7) 0.036(3) Uani 0.42 1 d P . 2
H40B H 0.1987 0.0787 1.1614 0.043 Uiso 0.42 1 calc PR . 2
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'
Co Co 0.3494 0.9721 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Co1A O4 90.07(18) . 2 ?
O4 Co1A O24 163.90(13) . 2_455 ?
O4 Co1A O24 89.57(12) 2 2_455 ?
O4 Co1A O24 89.57(12) . 1_455 ?
O4 Co1A O24 163.90(13) 2 1_455 ?
O24 Co1A O24 86.36(19) 2_455 1_455 ?
O4 Co1A N47 97.76(13) . 1_454 ?
O4 Co1A N47 97.76(13) 2 1_454 ?
O24 Co1A N47 98.23(13) 2_455 1_454 ?
O24 Co1A N47 98.23(13) 1_455 1_454 ?
O23 Co1B O23 91.8(2) 2_455 1_455 ?
O23 Co1B O3 161.53(13) 2_455 . ?
O23 Co1B O3 87.21(14) 1_455 . ?
O23 Co1B O3 87.21(14) 2_455 2 ?
O23 Co1B O3 161.53(13) 1_455 2 ?
O3 Co1B O3 87.9(2) . 2 ?
O23 Co1B N38 101.61(13) 2_455 . ?
O23 Co1B N38 101.61(13) 1_455 . ?
O3 Co1B N38 96.64(13) . . ?
O3 Co1B N38 96.65(13) 2 . ?
O29 Co2 N31A 100.90(15) 1_454 . ?
O29 Co2 O11 165.68(11) 1_454 . ?
N31A Co2 O11 93.36(15) . . ?
O29 Co2 O2 88.00(12) 1_454 . ?
N31A Co2 O2 86.13(16) . . ?
O11 Co2 O2 91.68(13) . . ?
O29 Co2 O1 88.98(12) 1_454 . ?
N31A Co2 O1 97.71(16) . . ?
O11 Co2 O1 90.42(13) . . ?
O2 Co2 O1 175.51(13) . . ?
O29 Co2 N31B 94.43(13) 1_454 . ?
N31A Co2 N31B 9.46(16) . . ?
O11 Co2 N31B 99.88(13) . . ?
O2 Co2 N31B 92.79(14) . . ?
O1 Co2 N31B 90.76(14) . . ?
O29 Co2 O10 104.08(11) 1_454 . ?
N31A Co2 O10 154.00(14) . . ?
O11 Co2 O10 61.61(11) . . ?
O2 Co2 O10 87.60(12) . . ?
O1 Co2 O10 89.90(13) . . ?
N31B Co2 O10 161.49(12) . . ?
O29 Co2 C9 134.36(13) 1_454 . ?
N31A Co2 C9 124.19(16) . . ?
O11 Co2 C9 31.35(13) . . ?
O2 Co2 C9 88.34(14) . . ?
O1 Co2 C9 91.39(14) . . ?
N31B Co2 C9 131.18(14) . . ?
O10 Co2 C9 30.30(12) . . ?
C5 O3 Co1B 129.2(3) . . ?
C5 O4 Co1A 122.0(3) . . ?
O4 C5 O3 125.8(4) . . ?
O4 C5 C6 117.8(4) . . ?
O3 C5 C6 116.4(4) . . ?
C8 C6 C14 119.3(4) . . ?
C8 C6 C5 122.1(4) . . ?
C14 C6 C5 118.6(4) . . ?
C12 C7 C8 122.3(4) . . ?
C12 C7 C9 117.8(3) . . ?
C8 C7 C9 119.9(4) . . ?
C6 C8 C7 119.3(4) . . ?
C6 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
O10 C9 O11 121.4(4) . . ?
O10 C9 C7 120.8(4) . . ?
O11 C9 C7 117.8(4) . . ?
O10 C9 Co2 63.7(2) . . ?
O11 C9 Co2 57.9(2) . . ?
C7 C9 Co2 173.7(3) . . ?
C9 O10 Co2 86.0(2) . . ?
C9 O11 Co2 90.8(3) . . ?
C7 C12 C13 118.5(4) . . ?
C7 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
O15 C13 C14 115.0(3) . . ?
O15 C13 C12 124.8(4) . . ?
C14 C13 C12 120.2(4) . . ?
C13 C14 C6 120.4(3) . . ?
C13 C14 H14 119.8 . . ?
C6 C14 H14 119.8 . . ?
C13 O15 C16 118.4(3) . . ?
O15 C16 C17 106.2(3) . . ?
O15 C16 H16A 110.5 . . ?
C17 C16 H16A 110.5 . . ?
O15 C16 H16B 110.5 . . ?
C17 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
O18 C17 C16 104.7(3) . . ?
O18 C17 H17A 110.8 . . ?
C16 C17 H17A 110.8 . . ?
O18 C17 H17B 110.8 . . ?
C16 C17 H17B 110.8 . . ?
H17A C17 H17B 108.9 . . ?
C19 O18 C17 118.0(3) . . ?
O18 C19 C30 124.0(4) . . ?
O18 C19 C20 114.7(4) . . ?
C30 C19 C20 121.4(4) . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C25 120.4(4) . . ?
C20 C21 C22 120.1(4) . . ?
C25 C21 C22 119.3(4) . . ?
O24 C22 O23 124.2(4) . . ?
O24 C22 C21 117.4(4) . . ?
O23 C22 C21 118.4(4) . . ?
C22 O23 Co1B 124.7(3) . 1_655 ?
C22 O24 Co1A 128.5(3) . 1_655 ?
C26 C25 C21 118.8(3) . . ?
C26 C25 H25 120.6 . . ?
C21 C25 H25 120.6 . . ?
C25 C26 C30 121.1(4) . . ?
C25 C26 C27 118.6(3) . . ?
C30 C26 C27 120.3(4) . . ?
O28 C27 O29 124.3(3) . . ?
O28 C27 C26 120.0(3) . . ?
O29 C27 C26 115.6(3) . . ?
C27 O29 Co2 130.9(2) . 1_656 ?
C19 C30 C26 119.0(4) . . ?
C19 C30 H30 120.5 . . ?
C26 C30 H30 120.5 . . ?
C32A N31A C36A 120.0 . . ?
C32A N31A Co2 119.1(2) . . ?
C36A N31A Co2 120.1(2) . . ?
C33A C32A N31A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
N31A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A C37A 118.1(4) . . ?
C35A C34A C37A 121.9(4) . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A N31A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
N31A C36A H36A 120.0 . . ?
C37A C37A C34A 134.6(4) 2_565 . ?
C37A C37A H37A 103.5 2_565 . ?
C34A C37A H37A 103.5 . . ?
C37A C37A H37B 103.5 2_565 . ?
C34A C37A H37B 103.5 . . ?
H37A C37A H37B 105.3 . . ?
C39B N38 C39A 115.9(5) . 2 ?
C39B N38 Co1B 121.2(4) 2 . ?
C39B N38 Co1B 121.2(4) . . ?
C39A N38 Co1B 122.8(4) . . ?
C39A N38 Co1B 122.8(4) 2 . ?
N38 C39A C40A 124.3(6) . . ?
N38 C39A H39A 117.8 . . ?
C40A C39A H39A 117.8 . . ?
C41 C40A C39A 118.0(7) . . ?
C41 C40A H40A 121.0 . . ?
C39A C40A H40A 121.0 . . ?
C40A C41 C42 122.0(5) . . ?
C40A C41 C42 122.0(5) 2 . ?
C43 C42 C41 112.7(4) . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C42 111.8(4) . . ?
C44 C43 H43A 109.3 . . ?
C42 C43 H43A 109.3 . . ?
C44 C43 H43B 109.3 . . ?
C42 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C45 C44 C45 116.7(6) 2 . ?
C45 C44 C43 121.7(3) 2 . ?
C45 C44 C43 121.7(3) . . ?
C44 C45 C46 120.5(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
N47 C46 C45 122.0(4) . . ?
N47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C46 N47 C46 118.2(5) . 2 ?
C46 N47 Co1A 120.8(3) . 1_656 ?
C46 N47 Co1A 120.8(3) 2 1_656 ?
C32B N31B C36B 120.0 . . ?
C32B N31B Co2 117.6(2) . . ?
C36B N31B Co2 122.4(2) . . ?
N31B C32B C33B 120.0 . . ?
N31B C32B H32B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C35B C34B C33B 120.0 . . ?
C35B C34B C37B 119.7(5) . . ?
C33B C34B C37B 120.3(5) . . ?
C34B C35B C36B 120.0 . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C35B C36B N31B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
N31B C36B H36B 120.0 . . ?
C37B C37B H37C 104.2 2_565 . ?
C34B C37B H37C 104.2 . . ?
C37B C37B H37D 104.2 2_565 . ?
C34B C37B H37D 104.2 . . ?
H37C C37B H37D 105.5 . . ?
N38 C39B C40B 124.3(7) . . ?
N38 C39B H39B 117.8 . . ?
C40B C39B H39B 117.8 . . ?
C39B C40B H40B 136.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1A O4 2.021(3) . ?
Co1A O4 2.021(3) 2 ?
Co1A O24 2.033(3) 2_455 ?
Co1A O24 2.033(3) 1_455 ?
Co1A N47 2.092(4) 1_454 ?
Co1B O23 2.012(3) 2_455 ?
Co1B O23 2.012(3) 1_455 ?
Co1B O3 2.031(3) . ?
Co1B O3 2.031(3) 2 ?
Co1B N38 2.069(4) . ?
Co2 O29 2.018(3) 1_454 ?
Co2 N31A 2.064(3) . ?
Co2 O11 2.080(3) . ?
Co2 O2 2.105(3) . ?
Co2 O1 2.132(3) . ?
Co2 N31B 2.162(3) . ?
Co2 O10 2.206(3) . ?
Co2 C9 2.455(4) . ?
O3 C5 1.260(5) . ?
O4 C5 1.251(5) . ?
C5 C6 1.498(6) . ?
C6 C8 1.387(6) . ?
C6 C14 1.415(5) . ?
C7 C12 1.386(5) . ?
C7 C8 1.387(5) . ?
C7 C9 1.513(6) . ?
C8 H8 0.9500 . ?
C9 O10 1.242(5) . ?
C9 O11 1.278(5) . ?
C12 C13 1.402(6) . ?
C12 H12 0.9500 . ?
C13 O15 1.359(5) . ?
C13 C14 1.387(5) . ?
C14 H14 0.9500 . ?
O15 C16 1.426(5) . ?
C16 C17 1.495(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O18 1.425(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
O18 C19 1.373(5) . ?
C19 C30 1.376(6) . ?
C19 C20 1.398(6) . ?
C20 C21 1.380(6) . ?
C20 H20 0.9500 . ?
C21 C25 1.414(6) . ?
C21 C22 1.486(6) . ?
C22 O24 1.256(5) . ?
C22 O23 1.256(5) . ?
O23 Co1B 2.012(3) 1_655 ?
O24 Co1A 2.033(3) 1_655 ?
C25 C26 1.389(5) . ?
C25 H25 0.9500 . ?
C26 C30 1.395(5) . ?
C26 C27 1.486(5) . ?
C27 O28 1.270(5) . ?
C27 O29 1.273(5) . ?
O29 Co2 2.018(3) 1_656 ?
C30 H30 0.9500 . ?
N31A C32A 1.3900 . ?
N31A C36A 1.3900 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A C37A 1.544(9) . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
C37A C37A 1.212(17) 2_565 ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
N38 C39B 1.325(9) 2 ?
N38 C39B 1.325(9) . ?
N38 C39A 1.352(6) . ?
N38 C39A 1.352(6) 2 ?
C39A C40A 1.408(11) . ?
C39A H39A 0.9500 . ?
C40A C41 1.384(10) . ?
C40A H40A 0.9500 . ?
C41 C40A 1.384(10) 2 ?
C41 C42 1.534(8) . ?
C42 C43 1.533(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.530(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.370(6) 2 ?
C44 C45 1.370(6) . ?
C45 C46 1.385(6) . ?
C45 H45 0.9500 . ?
C46 N47 1.327(5) . ?
C46 H46 0.9500 . ?
N47 C46 1.327(5) 2 ?
N47 Co1A 2.092(4) 1_656 ?
N31B C32B 1.3900 . ?
N31B C36B 1.3900 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C35B 1.3900 . ?
C34B C37B 1.538(8) . ?
C35B C36B 1.3900 . ?
C35B H35B 0.9500 . ?
C36B H36B 0.9500 . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C39B C40B 1.371(13) . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O28 0.84 1.89 2.650(4) 148 1_454
O2 H2A O28 0.85 1.86 2.703(4) 179 4_454
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 0.250 0.000 0.539 479 193 ' '
2 -0.250 0.500 0.539 479 193 ' '
