#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/70/7207088.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_7207088
loop_
_publ_author_name
'Jin, Rui-Fang'
'Yang, Shi-Yao'
'Li, Hui-Min'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Effect of ionic radius on the assemblies of first row transition
 metal--5-tert-butylisophthalates--(2,2′-bipyridine or
 phenanthroline) coordination compounds
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1301
_journal_paper_doi               10.1039/c1ce05959a
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '2(C42 H36 Co2 N3 O8), 1.5(H2 O)'
_chemical_formula_sum            'C84 H75 Co4 N6 O17.5'
_chemical_formula_weight         1684.22
_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                 116.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.932(7)
_cell_length_b                   9.4843(19)
_cell_length_c                   27.667(6)
_cell_measurement_reflns_used    17250
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      55.10
_cell_measurement_theta_min      6.22
_cell_volume                     7731(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku Corporation,1998)'
_computing_data_reduction
'teXsan (Molecular Structure Corporation & Rigaku Corporation, 1999)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID imaging plate'
_diffrn_measurement_method       'omega scan'
_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  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            29056
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_T_max  0.9138
_exptl_absorpt_correction_T_min  0.7897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Tompa_analytical (Rigaku Corporation, 1999)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3476
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.766
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.0015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1328
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1344P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.2255
_reflns_number_gt                4468
_reflns_number_total             8307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05959a.txt
_cod_data_source_block
CoPhen2-{[Co3(tbip)3(phen)2Co(tbip)(phen)].1.5H2O}n
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C84 H75 Co4 N6 O17.50'
_cod_database_code               7207088
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
Co1 Co 0.16959(3) 0.22210(6) 0.55031(3) 0.0377(2) Uani 1 1 d .
Co2 Co 0.2500 0.2500 0.5000 0.0404(3) Uani 1 2 d S
Co3 Co 0.5000 0.48486(9) 0.7500 0.0456(3) Uani 1 2 d S
O1 O 0.22979(15) 0.2359(3) 0.61765(14) 0.0456(10) Uani 1 1 d .
O2 O 0.27901(15) 0.2743(4) 0.58291(15) 0.0530(11) Uani 1 1 d .
O3 O 0.44008(15) 0.3651(3) 0.69991(16) 0.0519(10) Uani 1 1 d .
O4 O 0.45961(13) 0.4100(4) 0.78563(16) 0.0527(10) Uani 1 1 d .
O5 O 0.18700(13) 0.3348(3) 0.49356(13) 0.0404(9) Uani 1 1 d .
O6 O 0.16363(13) 0.4562(3) 0.54379(13) 0.0441(9) Uani 1 1 d .
O7 O 0.17284(13) 1.0149(3) 0.53165(13) 0.0433(9) Uani 1 1 d .
O8 O 0.22464(14) 1.0564(3) 0.50174(15) 0.0515(10) Uani 1 1 d .
N1 N 0.09961(17) 0.2169(4) 0.49061(16) 0.0421(11) Uani 1 1 d .
N2 N 0.1348(2) 0.1762(4) 0.59706(17) 0.0513(14) Uani 1 1 d .
N3 N 0.52851(17) 0.6572(4) 0.8023(2) 0.0479(12) Uani 1 1 d .
C1 C 0.3085(2) 0.2561(4) 0.67680(18) 0.0364(12) Uani 1 1 d .
C2 C 0.3501(2) 0.3007(4) 0.6823(2) 0.0386(12) Uani 1 1 d .
H2A H 0.3535 0.3308 0.6516 0.046 Uiso 1 1 calc R
C3 C 0.3873(2) 0.3013(4) 0.7335(2) 0.0413(13) Uani 1 1 d .
C4 C 0.38216(18) 0.2502(5) 0.7769(2) 0.0385(12) Uani 1 1 d .
H4A H 0.4077 0.2504 0.8114 0.046 Uiso 1 1 calc R
C5 C 0.34167(19) 0.1990(5) 0.77259(19) 0.0388(12) Uani 1 1 d .
C6 C 0.30408(19) 0.2062(4) 0.72151(19) 0.0366(11) Uani 1 1 d .
H6A H 0.2752 0.1765 0.7174 0.044 Uiso 1 1 calc R
C7 C 0.2691(2) 0.2563(4) 0.6213(2) 0.0405(13) Uani 1 1 d .
C8 C 0.4308(2) 0.3610(5) 0.7396(2) 0.0449(13) Uani 1 1 d .
C9 C 0.3382(2) 0.1357(6) 0.8218(2) 0.0461(13) Uani 1 1 d .
C10 C 0.3764(3) 0.0321(7) 0.8498(3) 0.081(2) Uani 1 1 d .
H10A H 0.3740 -0.0442 0.8248 0.121 Uiso 1 1 calc R
H10B H 0.3744 -0.0072 0.8814 0.121 Uiso 1 1 calc R
H10C H 0.4055 0.0805 0.8613 0.121 Uiso 1 1 calc R
C11 C 0.2942(3) 0.0609(12) 0.8077(3) 0.134(4) Uani 1 1 d .
H11A H 0.2921 -0.0222 0.7856 0.201 Uiso 1 1 calc R
H11B H 0.2688 0.1247 0.7873 0.201 Uiso 1 1 calc R
H11C H 0.2929 0.0313 0.8409 0.201 Uiso 1 1 calc R
C12 C 0.3449(4) 0.2547(7) 0.8622(3) 0.103(3) Uani 1 1 d .
H12A H 0.3500 0.2141 0.8970 0.155 Uiso 1 1 calc R
H12B H 0.3179 0.3146 0.8484 0.155 Uiso 1 1 calc R
H12C H 0.3714 0.3113 0.8669 0.155 Uiso 1 1 calc R
C13 C 0.18116(19) 0.5859(4) 0.48146(18) 0.0396(13) Uani 1 1 d .
C14 C 0.1831(2) 0.7154(4) 0.5057(2) 0.0421(13) Uani 1 1 d .
H14A H 0.1802 0.7208 0.5383 0.051 Uiso 1 1 calc R
C15 C 0.1893(2) 0.8370(4) 0.48189(19) 0.0416(13) Uani 1 1 d .
C16 C 0.1912(2) 0.8280(4) 0.4327(2) 0.0424(13) Uani 1 1 d .
H16A H 0.1961 0.9117 0.4172 0.051 Uiso 1 1 calc R
C17 C 0.18609(19) 0.7015(4) 0.40552(18) 0.0381(12) Uani 1 1 d .
C18 C 0.18200(19) 0.5793(4) 0.43200(19) 0.0425(13) Uani 1 1 d .
H18A H 0.1798 0.4901 0.4154 0.051 Uiso 1 1 calc R
C19 C 0.17775(19) 0.4534(4) 0.50876(19) 0.0385(13) Uani 1 1 d .
C20 C 0.1960(2) 0.9804(4) 0.50774(19) 0.0412(13) Uani 1 1 d .
C21 C 0.1863(2) 0.6920(5) 0.35104(19) 0.0413(13) Uani 1 1 d .
C22 C 0.1441(2) 0.6147(6) 0.3105(2) 0.0578(17) Uani 1 1 d .
H22A H 0.1424 0.5215 0.3248 0.087 Uiso 1 1 calc R
H22B H 0.1459 0.6037 0.2762 0.087 Uiso 1 1 calc R
H22C H 0.1169 0.6691 0.3044 0.087 Uiso 1 1 calc R
C23 C 0.1877(3) 0.8395(5) 0.3278(2) 0.0636(19) Uani 1 1 d .
H23A H 0.1598 0.8909 0.3207 0.095 Uiso 1 1 calc R
H23B H 0.1904 0.8288 0.2941 0.095 Uiso 1 1 calc R
H23C H 0.2139 0.8921 0.3540 0.095 Uiso 1 1 calc R
C24 C 0.2287(2) 0.6121(5) 0.3575(2) 0.0482(14) Uani 1 1 d .
H24A H 0.2290 0.5185 0.3727 0.072 Uiso 1 1 calc R
H24B H 0.2558 0.6645 0.3818 0.072 Uiso 1 1 calc R
H24C H 0.2284 0.6020 0.3221 0.072 Uiso 1 1 calc R
C25 C 0.0830(2) 0.2238(5) 0.4371(2) 0.0516(15) Uani 1 1 d .
H25A H 0.1038 0.2356 0.4222 0.062 Uiso 1 1 calc R
C26 C 0.0366(3) 0.2146(6) 0.4015(3) 0.066(2) Uani 1 1 d .
H26A H 0.0264 0.2164 0.3635 0.079 Uiso 1 1 calc R
C27 C 0.0069(3) 0.2029(7) 0.4228(3) 0.080(2) Uani 1 1 d .
H27A H -0.0248 0.2000 0.3998 0.096 Uiso 1 1 calc R
C28 C 0.0232(3) 0.1952(7) 0.4794(3) 0.071(2) Uani 1 1 d .
C29 C -0.0056(3) 0.1757(10) 0.5048(4) 0.099(3) Uani 1 1 d .
H29A H -0.0376 0.1765 0.4833 0.118 Uiso 1 1 calc R
C30 C 0.0107(4) 0.1565(9) 0.5573(4) 0.100(3) Uani 1 1 d .
H30A H -0.0097 0.1459 0.5727 0.120 Uiso 1 1 calc R
C31 C 0.0590(4) 0.1512(7) 0.5919(3) 0.079(3) Uani 1 1 d .
C32 C 0.0798(4) 0.1157(8) 0.6465(4) 0.104(4) Uani 1 1 d .
H32A H 0.0616 0.0949 0.6642 0.124 Uiso 1 1 calc R
C33 C 0.1250(4) 0.1105(8) 0.6744(3) 0.104(4) Uani 1 1 d .
H33A H 0.1385 0.0842 0.7114 0.125 Uiso 1 1 calc R
C34 C 0.1531(3) 0.1439(6) 0.6491(2) 0.076(2) Uani 1 1 d .
H34A H 0.1852 0.1431 0.6697 0.091 Uiso 1 1 calc R
C35 C 0.0892(3) 0.1761(5) 0.5695(2) 0.0534(17) Uani 1 1 d .
C36 C 0.0706(2) 0.1995(5) 0.5120(2) 0.0499(15) Uani 1 1 d .
C37 C 0.5563(2) 0.6537(6) 0.8543(3) 0.0585(17) Uani 1 1 d .
H37A H 0.5659 0.5645 0.8712 0.070 Uiso 1 1 calc R
C38 C 0.5723(2) 0.7764(6) 0.8861(3) 0.0642(18) Uani 1 1 d .
H38A H 0.5925 0.7702 0.9235 0.077 Uiso 1 1 calc R
C39 C 0.5582(3) 0.9039(6) 0.8616(3) 0.075(2) Uani 1 1 d .
H39A H 0.5682 0.9880 0.8823 0.090 Uiso 1 1 calc R
C40 C 0.5289(3) 0.9117(6) 0.8058(3) 0.070(2) Uani 1 1 d .
C41 C 0.5134(3) 1.0401(6) 0.7758(3) 0.090(3) Uani 1 1 d .
H41A H 0.5230 1.1277 0.7941 0.109 Uiso 1 1 calc R
C42 C 0.5144(2) 0.7830(5) 0.7779(2) 0.0519(15) Uani 1 1 d .
O1W O 0.1004(6) 0.8693(16) 0.5128(9) 0.199(9) Uani 0.50 1 d P
H1WD H 0.0834 0.9403 0.5047 0.299 Uiso 0.50 1 calc PR
H1WA H 0.1235 0.9192 0.5204 0.299 Uiso 0.50 1 d PR
O2W O 0.0814(11) 0.586(3) 0.5037(12) 0.165(14) Uani 0.25 1 d P
H2WA H 0.1071 0.5604 0.5270 0.248 Uiso 0.25 1 calc PR
H2WB H 0.0865 0.6746 0.5057 0.248 Uiso 0.25 1 d PR
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
O1 Co1 O7 98.85(14) . 1_545
O1 Co1 N2 91.47(19) . .
O7 Co1 N2 93.44(15) 1_545 .
O1 Co1 N1 167.71(17) . .
O7 Co1 N1 86.75(14) 1_545 .
N2 Co1 N1 77.22(19) . .
O1 Co1 O5 99.57(15) . .
O7 Co1 O5 103.24(13) 1_545 .
N2 Co1 O5 158.21(16) . .
N1 Co1 O5 89.69(15) . .
O1 Co1 O6 91.41(13) . .
O7 Co1 O6 161.54(13) 1_545 .
N2 Co1 O6 101.65(14) . .
N1 Co1 O6 86.30(13) . .
O5 Co1 O6 59.65(12) . .
O8 Co2 O8 180.000(1) 1_545 7_566
O8 Co2 O2 86.23(14) 1_545 7_556
O8 Co2 O2 93.77(14) 7_566 7_556
O8 Co2 O2 93.77(14) 1_545 .
O8 Co2 O2 86.23(14) 7_566 .
O2 Co2 O2 180.000(1) 7_556 .
O8 Co2 O5 87.03(14) 1_545 .
O8 Co2 O5 92.97(14) 7_566 .
O2 Co2 O5 89.97(15) 7_556 .
O2 Co2 O5 90.03(15) . .
O8 Co2 O5 92.97(14) 1_545 7_556
O8 Co2 O5 87.03(14) 7_566 7_556
O2 Co2 O5 90.03(15) 7_556 7_556
O2 Co2 O5 89.97(15) . 7_556
O5 Co2 O5 180.00(17) . 7_556
O4 Co3 O4 140.5(2) 2_656 .
O4 Co3 N3 96.94(16) 2_656 2_656
O4 Co3 N3 113.81(17) . 2_656
O4 Co3 N3 113.81(17) 2_656 .
O4 Co3 N3 96.94(16) . .
N3 Co3 N3 78.2(3) 2_656 .
O4 Co3 O3 96.29(15) 2_656 .
O4 Co3 O3 62.28(14) . .
N3 Co3 O3 88.18(16) 2_656 .
N3 Co3 O3 148.05(17) . .
O4 Co3 O3 62.28(14) 2_656 2_656
O4 Co3 O3 96.29(15) . 2_656
N3 Co3 O3 148.05(17) 2_656 2_656
N3 Co3 O3 88.18(16) . 2_656
O3 Co3 O3 116.5(2) . 2_656
O4 Co3 C8 122.01(17) 2_656 .
O4 Co3 C8 31.54(16) . .
N3 Co3 C8 100.64(19) 2_656 .
N3 Co3 C8 123.75(18) . .
O3 Co3 C8 30.85(15) . .
O3 Co3 C8 110.90(16) 2_656 .
O4 Co3 C8 31.54(16) 2_656 2_656
O4 Co3 C8 122.01(16) . 2_656
N3 Co3 C8 123.75(18) 2_656 2_656
N3 Co3 C8 100.64(19) . 2_656
O3 Co3 C8 110.90(16) . 2_656
O3 Co3 C8 30.85(15) 2_656 2_656
C8 Co3 C8 123.0(2) . 2_656
C7 O1 Co1 128.9(4) . .
C7 O2 Co2 139.3(4) . .
C8 O3 Co3 88.0(3) . .
C8 O4 Co3 89.9(3) . .
C19 O5 Co2 131.3(3) . .
C19 O5 Co1 90.9(3) . .
Co2 O5 Co1 108.12(13) . .
C19 O6 Co1 89.5(2) . .
C20 O7 Co1 119.7(3) . 1_565
C20 O8 Co2 149.9(4) . 1_565
C25 N1 C36 118.5(5) . .
C25 N1 Co1 128.3(4) . .
C36 N1 Co1 113.2(4) . .
C34 N2 C35 117.7(6) . .
C34 N2 Co1 127.1(5) . .
C35 N2 Co1 115.1(3) . .
C37 N3 C42 119.1(5) . .
C37 N3 Co3 127.6(3) . .
C42 N3 Co3 113.2(4) . .
C2 C1 C6 120.1(5) . .
C2 C1 C7 118.4(5) . .
C6 C1 C7 121.4(5) . .
C1 C2 C3 119.5(5) . .
C1 C2 H2A 120.3 . .
C3 C2 H2A 120.3 . .
C4 C3 C2 119.3(5) . .
C4 C3 C8 121.8(5) . .
C2 C3 C8 118.9(5) . .
C5 C4 C3 122.8(5) . .
C5 C4 H4A 118.6 . .
C3 C4 H4A 118.6 . .
C4 C5 C6 117.1(5) . .
C4 C5 C9 121.0(5) . .
C6 C5 C9 121.9(5) . .
C1 C6 C5 121.0(5) . .
C1 C6 H6A 119.5 . .
C5 C6 H6A 119.5 . .
O2 C7 O1 126.6(6) . .
O2 C7 C1 115.5(6) . .
O1 C7 C1 117.9(5) . .
O3 C8 O4 119.4(5) . .
O3 C8 C3 120.7(5) . .
O4 C8 C3 119.9(5) . .
O3 C8 Co3 61.1(3) . .
O4 C8 Co3 58.6(3) . .
C3 C8 Co3 174.0(4) . .
C11 C9 C10 108.2(6) . .
C11 C9 C12 110.3(7) . .
C10 C9 C12 106.8(6) . .
C11 C9 C5 113.6(5) . .
C10 C9 C5 109.4(5) . .
C12 C9 C5 108.3(5) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C18 C13 C14 120.1(4) . .
C18 C13 C19 120.1(4) . .
C14 C13 C19 119.8(4) . .
C13 C14 C15 119.4(5) . .
C13 C14 H14A 120.3 . .
C15 C14 H14A 120.3 . .
C14 C15 C16 119.5(4) . .
C14 C15 C20 123.2(4) . .
C16 C15 C20 117.3(4) . .
C17 C16 C15 122.4(4) . .
C17 C16 H16A 118.8 . .
C15 C16 H16A 118.8 . .
C16 C17 C18 116.5(4) . .
C16 C17 C21 122.6(4) . .
C18 C17 C21 120.9(4) . .
C13 C18 C17 121.8(4) . .
C13 C18 H18A 119.1 . .
C17 C18 H18A 119.1 . .
O6 C19 O5 119.8(4) . .
O6 C19 C13 120.8(4) . .
O5 C19 C13 119.2(4) . .
O8 C20 O7 126.1(4) . .
O8 C20 C15 114.5(5) . .
O7 C20 C15 119.3(5) . .
C17 C21 C24 108.9(4) . .
C17 C21 C22 110.7(5) . .
C24 C21 C22 109.3(4) . .
C17 C21 C23 112.0(4) . .
C24 C21 C23 107.5(5) . .
C22 C21 C23 108.4(4) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C21 C23 H23A 109.5 . .
C21 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C21 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N1 C25 C26 123.8(6) . .
N1 C25 H25A 118.1 . .
C26 C25 H25A 118.1 . .
C27 C26 C25 118.1(6) . .
C27 C26 H26A 121.0 . .
C25 C26 H26A 121.0 . .
C26 C27 C28 119.8(7) . .
C26 C27 H27A 120.1 . .
C28 C27 H27A 120.1 . .
C36 C28 C27 118.1(7) . .
C36 C28 C29 118.6(8) . .
C27 C28 C29 123.3(8) . .
C30 C29 C28 121.9(9) . .
C30 C29 H29A 119.0 . .
C28 C29 H29A 119.0 . .
C29 C30 C31 121.6(9) . .
C29 C30 H30A 119.2 . .
C31 C30 H30A 119.2 . .
C32 C31 C35 114.6(9) . .
C32 C31 C30 126.3(8) . .
C35 C31 C30 119.1(7) . .
C33 C32 C31 121.2(8) . .
C33 C32 H32A 119.4 . .
C31 C32 H32A 119.4 . .
C32 C33 C34 120.5(7) . .
C32 C33 H33A 119.7 . .
C34 C33 H33A 119.7 . .
N2 C34 C33 120.4(8) . .
N2 C34 H34A 119.8 . .
C33 C34 H34A 119.8 . .
N2 C35 C31 125.4(6) . .
N2 C35 C36 116.2(5) . .
C31 C35 C36 118.3(7) . .
N1 C36 C28 121.6(6) . .
N1 C36 C35 118.0(6) . .
C28 C36 C35 120.3(6) . .
N3 C37 C38 123.0(6) . .
N3 C37 H37A 118.5 . .
C38 C37 H37A 118.5 . .
C39 C38 C37 118.2(7) . .
C39 C38 H38A 120.9 . .
C37 C38 H38A 120.9 . .
C38 C39 C40 120.3(6) . .
C38 C39 H39A 119.8 . .
C40 C39 H39A 119.8 . .
C42 C40 C39 117.0(6) . .
C42 C40 C41 118.2(7) . .
C39 C40 C41 124.8(6) . .
C41 C41 C40 121.8(4) 2_656 .
C41 C41 H41A 119.1 2_656 .
C40 C41 H41A 119.1 . .
N3 C42 C42 117.6(3) . 2_656
N3 C42 C40 122.4(6) . .
C42 C42 C40 120.0(4) 2_656 .
H1WD O1W H1WA 92.1 . .
H2WA O2W H2WB 98.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.029(4) .
Co1 O7 2.047(3) 1_545
Co1 N2 2.121(5) .
Co1 N1 2.154(5) .
Co1 O5 2.177(3) .
Co1 O6 2.229(3) .
Co2 O8 2.027(4) 1_545
Co2 O8 2.027(4) 7_566
Co2 O2 2.066(4) 7_556
Co2 O2 2.066(4) .
Co2 O5 2.157(4) .
Co2 O5 2.157(4) 7_556
Co3 O4 2.102(4) 2_656
Co3 O4 2.102(4) .
Co3 N3 2.106(4) 2_656
Co3 N3 2.106(4) .
Co3 O3 2.159(4) .
Co3 O3 2.159(4) 2_656
Co3 C8 2.463(6) .
Co3 C8 2.463(6) 2_656
O1 C7 1.266(7) .
O2 C7 1.256(7) .
O3 C8 1.264(6) .
O4 C8 1.288(6) .
O5 C19 1.284(5) .
O6 C19 1.249(6) .
O7 C20 1.256(6) .
O7 Co1 2.047(3) 1_565
O8 C20 1.255(6) .
O8 Co2 2.027(3) 1_565
N1 C25 1.330(7) .
N1 C36 1.342(7) .
N2 C34 1.324(7) .
N2 C35 1.347(8) .
N3 C37 1.315(8) .
N3 C42 1.348(7) .
C1 C2 1.374(8) .
C1 C6 1.392(7) .
C1 C7 1.504(8) .
C2 C3 1.399(7) .
C2 H2A 0.9500 .
C3 C4 1.374(7) .
C3 C8 1.479(8) .
C4 C5 1.373(7) .
C4 H4A 0.9500 .
C5 C6 1.404(7) .
C5 C9 1.539(7) .
C6 H6A 0.9500 .
C9 C11 1.499(9) .
C9 C10 1.509(8) .
C9 C12 1.533(8) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C18 1.383(7) .
C13 C14 1.387(6) .
C13 C19 1.496(6) .
C14 C15 1.388(6) .
C14 H14A 0.9500 .
C15 C16 1.392(7) .
C15 C20 1.506(6) .
C16 C17 1.386(6) .
C16 H16A 0.9500 .
C17 C18 1.409(6) .
C17 C21 1.513(7) .
C18 H18A 0.9500 .
C21 C24 1.527(8) .
C21 C22 1.528(8) .
C21 C23 1.549(7) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 C26 1.402(9) .
C25 H25A 0.9500 .
C26 C27 1.355(10) .
C26 H26A 0.9500 .
C27 C28 1.412(10) .
C27 H27A 0.9500 .
C28 C36 1.412(10) .
C28 C29 1.422(11) .
C29 C30 1.315(12) .
C29 H29A 0.9500 .
C30 C31 1.444(13) .
C30 H30A 0.9500 .
C31 C32 1.391(11) .
C31 C35 1.409(9) .
C32 C33 1.337(13) .
C32 H32A 0.9500 .
C33 C34 1.423(11) .
C33 H33A 0.9500 .
C34 H34A 0.9500 .
C35 C36 1.443(8) .
C37 C38 1.411(8) .
C37 H37A 0.9500 .
C38 C39 1.362(9) .
C38 H38A 0.9500 .
C39 C40 1.412(10) .
C39 H39A 0.9500 .
C40 C42 1.408(8) .
C40 C41 1.434(9) .
C41 C41 1.299(15) 2_656
C41 H41A 0.9500 .
C42 C42 1.404(12) 2_656
O1W H1WD 0.8400 .
O1W H1WA 0.8400 .
O2W H2WA 0.8400 .
O2W H2WB 0.8499 .
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
O1W H1WA O7 0.84 1.76 2.601(16) 174.6
O2W H2WA O6 0.84 1.97 2.72(3) 148.1
O2W H2WB O1W 0.85 1.89 2.74(3) 177.3
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
O7 Co1 O1 C7 82.8(4) 1_545
N2 Co1 O1 C7 176.5(4) .
N1 Co1 O1 C7 -160.8(5) .
O5 Co1 O1 C7 -22.3(4) .
O6 Co1 O1 C7 -81.8(4) .
O8 Co2 O2 C7 -45.1(5) 1_545
O8 Co2 O2 C7 134.9(5) 7_566
O5 Co2 O2 C7 42.0(5) .
O5 Co2 O2 C7 -138.0(5) 7_556
O4 Co3 O3 C8 148.8(3) 2_656
O4 Co3 O3 C8 3.8(3) .
N3 Co3 O3 C8 -114.4(3) 2_656
N3 Co3 O3 C8 -50.4(4) .
O3 Co3 O3 C8 86.7(3) 2_656
C8 Co3 O3 C8 119.9(3) 2_656
O4 Co3 O4 C8 -67.4(3) 2_656
N3 Co3 O4 C8 70.5(3) 2_656
N3 Co3 O4 C8 150.6(3) .
O3 Co3 O4 C8 -3.7(3) .
O3 Co3 O4 C8 -120.4(3) 2_656
C8 Co3 O4 C8 -102.2(4) 2_656
O8 Co2 O5 C19 151.4(4) 1_545
O8 Co2 O5 C19 -28.6(4) 7_566
O2 Co2 O5 C19 -122.3(4) 7_556
O2 Co2 O5 C19 57.7(4) .
O8 Co2 O5 Co1 43.38(15) 1_545
O8 Co2 O5 Co1 -136.62(15) 7_566
O2 Co2 O5 Co1 129.60(15) 7_556
O2 Co2 O5 Co1 -50.40(15) .
O1 Co1 O5 C19 -85.2(3) .
O7 Co1 O5 C19 173.3(3) 1_545
N2 Co1 O5 C19 34.3(5) .
N1 Co1 O5 C19 86.7(3) .
O6 Co1 O5 C19 0.8(3) .
O1 Co1 O5 Co2 49.18(15) .
O7 Co1 O5 Co2 -52.35(17) 1_545
N2 Co1 O5 Co2 168.6(3) .
N1 Co1 O5 Co2 -138.94(15) .
O6 Co1 O5 Co2 135.2(2) .
O1 Co1 O6 C19 99.5(3) .
O7 Co1 O6 C19 -24.5(7) 1_545
N2 Co1 O6 C19 -168.8(3) .
N1 Co1 O6 C19 -92.6(3) .
O5 Co1 O6 C19 -0.8(3) .
O1 Co1 N1 C25 163.9(5) .
O7 Co1 N1 C25 -78.5(4) 1_545
N2 Co1 N1 C25 -172.8(4) .
O5 Co1 N1 C25 24.8(4) .
O6 Co1 N1 C25 84.4(4) .
O1 Co1 N1 C36 -18.6(8) .
O7 Co1 N1 C36 99.0(3) 1_545
N2 Co1 N1 C36 4.7(3) .
O5 Co1 N1 C36 -157.7(3) .
O6 Co1 N1 C36 -98.1(3) .
O1 Co1 N2 C34 -11.3(4) .
O7 Co1 N2 C34 87.6(4) 1_545
N1 Co1 N2 C34 173.5(4) .
O5 Co1 N2 C34 -132.2(5) .
O6 Co1 N2 C34 -103.1(4) .
O1 Co1 N2 C35 170.9(3) .
O7 Co1 N2 C35 -90.1(3) 1_545
N1 Co1 N2 C35 -4.3(3) .
O5 Co1 N2 C35 50.1(6) .
O6 Co1 N2 C35 79.2(3) .
O4 Co3 N3 C37 -88.5(5) 2_656
O4 Co3 N3 C37 66.1(5) .
N3 Co3 N3 C37 179.0(6) 2_656
O3 Co3 N3 C37 112.4(5) .
O3 Co3 N3 C37 -30.0(5) 2_656
C8 Co3 N3 C37 84.0(5) .
C8 Co3 N3 C37 -58.4(5) 2_656
O4 Co3 N3 C42 93.6(4) 2_656
O4 Co3 N3 C42 -111.8(4) .
N3 Co3 N3 C42 1.2(3) 2_656
O3 Co3 N3 C42 -65.4(5) .
O3 Co3 N3 C42 152.1(4) 2_656
C8 Co3 N3 C42 -93.8(4) .
C8 Co3 N3 C42 123.7(4) 2_656
