#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/81/7208115.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_7208115
loop_
_publ_author_name
'Xing, Feifei'
'Bai, Yueling'
'He, Xiang'
'Jia, Juan'
'Zhou, Dong'
'Shao, Min'
'Zhu, Shourong'
_publ_section_title
;
 Novel complexes constructed by flexible 1,2,3,4,5,6-
 cyclohexanehexacarboxylate and transition metal ions -- From 0D
 mononuclear to 3D porous coordination polymers
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              4312
_journal_paper_doi               10.1039/c2ce25283j
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C42 H51 Co1.5 N6 O21'
_chemical_formula_weight         1064.28
_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                101.572(2)
_cell_angle_beta                 107.553(2)
_cell_angle_gamma                112.3380(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8575(16)
_cell_length_b                   14.2518(17)
_cell_length_c                   16.053(3)
_cell_measurement_reflns_used    5993
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.54
_cell_volume                     2422.8(6)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12243
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.8886
_exptl_absorpt_correction_T_min  0.8393
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1107
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.204
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0081(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         8416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0528
_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)+(0.0806P)²+3.5672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                6920
_reflns_number_total             8416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25283j.txt
_cod_data_source_block           090518b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C42 H51 Co1.50 N6 O21'
_cod_database_code               7208115
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
Co1 Co 0.63645(4) -0.16921(3) 0.32132(3) 0.02461(15) Uani 1 1 d .
Co2 Co 1.0000 0.5000 1.0000 0.02586(18) Uani 1 2 d S
C1 C 0.8158(3) 0.0995(2) 0.5927(2) 0.0232(6) Uani 1 1 d .
H1 H 0.8281 0.1563 0.5654 0.028 Uiso 1 1 calc R
C2 C 0.7826(3) 0.1389(2) 0.6740(2) 0.0238(6) Uani 1 1 d .
H2 H 0.7157 0.1556 0.6462 0.029 Uiso 1 1 calc R
C3 C 0.8927(3) 0.2481(2) 0.7454(2) 0.0227(6) Uani 1 1 d .
H3 H 0.9027 0.2956 0.7087 0.027 Uiso 1 1 calc R
C4 C 1.0186(3) 0.2478(2) 0.7806(2) 0.0241(7) Uani 1 1 d .
H4 H 1.0809 0.3243 0.8138 0.029 Uiso 1 1 calc R
C5 C 1.0442(3) 0.2088(2) 0.6957(2) 0.0247(7) Uani 1 1 d .
H5 H 1.0420 0.2602 0.6637 0.030 Uiso 1 1 calc R
C6 C 0.9403(3) 0.0976(2) 0.6224(2) 0.0235(6) Uani 1 1 d .
H6 H 0.9579 0.0900 0.5668 0.028 Uiso 1 1 calc R
C7 C 0.7129(3) -0.0036(3) 0.5111(2) 0.0280(7) Uani 1 1 d .
C8 C 0.7351(3) 0.0622(3) 0.7226(3) 0.0347(8) Uani 1 1 d .
C9 C 0.8636(3) 0.3034(2) 0.8205(2) 0.0249(7) Uani 1 1 d .
C10 C 1.0442(3) 0.1907(3) 0.8491(2) 0.0327(8) Uani 1 1 d .
C11 C 1.1764(3) 0.2259(3) 0.7259(2) 0.0308(7) Uani 1 1 d .
C12 C 0.9288(3) -0.0030(3) 0.6458(2) 0.0302(7) Uani 1 1 d .
C13 C 0.5428(5) -0.3909(4) 0.3465(4) 0.0775(17) Uani 1 1 d .
H13 H 0.4734 -0.4087 0.2937 0.093 Uiso 1 1 calc R
C14 C 0.5457(5) -0.4717(4) 0.3804(4) 0.0836(19) Uani 1 1 d .
H14 H 0.4805 -0.5420 0.3491 0.100 Uiso 1 1 calc R
C15 C 0.6430(4) -0.4500(3) 0.4595(3) 0.0416(9) Uani 1 1 d .
C16 C 0.7348(6) -0.3443(4) 0.4989(3) 0.084(2) Uani 1 1 d .
H16 H 0.8038 -0.3235 0.5532 0.100 Uiso 1 1 calc R
C17 C 0.7270(6) -0.2684(4) 0.4600(3) 0.0763(17) Uani 1 1 d .
H17 H 0.7920 -0.1978 0.4883 0.092 Uiso 1 1 calc R
C18 C 0.6516(4) -0.5341(3) 0.4990(3) 0.0481(10) Uani 1 1 d .
C19 C 0.5898(5) -0.6430(4) 0.4450(4) 0.0778(17) Uani 1 1 d .
H19 H 0.5392 -0.6667 0.3817 0.093 Uiso 1 1 calc R
C20 C 0.6038(6) -0.7170(4) 0.4860(5) 0.092(2) Uani 1 1 d .
H20 H 0.5620 -0.7899 0.4477 0.111 Uiso 1 1 calc R
C21 C 0.7308(5) -0.5880(4) 0.6251(4) 0.0660(13) Uani 1 1 d .
H21 H 0.7804 -0.5672 0.6882 0.079 Uiso 1 1 calc R
C22 C 0.7251(5) -0.5071(4) 0.5919(3) 0.0590(12) Uani 1 1 d .
H22 H 0.7704 -0.4349 0.6319 0.071 Uiso 1 1 calc R
C23 C 0.5977(4) 0.0118(3) 0.2629(3) 0.0438(9) Uani 1 1 d .
H23 H 0.5665 0.0128 0.3081 0.053 Uiso 1 1 calc R
C24 C 0.5883(4) 0.0764(3) 0.2118(3) 0.0460(9) Uani 1 1 d .
H24 H 0.5512 0.1194 0.2227 0.055 Uiso 1 1 calc R
C25 C 0.6337(3) 0.0782(3) 0.1437(2) 0.0355(8) Uani 1 1 d .
C26 C 0.6897(4) 0.0134(3) 0.1338(3) 0.0445(9) Uani 1 1 d .
H26 H 0.7236 0.0125 0.0903 0.053 Uiso 1 1 calc R
C27 C 0.6956(4) -0.0496(3) 0.1879(3) 0.0397(8) Uani 1 1 d .
H27 H 0.7340 -0.0922 0.1794 0.048 Uiso 1 1 calc R
C28 C 0.6197(3) 0.1426(3) 0.0825(3) 0.0382(8) Uani 1 1 d .
C29 C 0.5571(4) 0.2018(4) 0.0882(3) 0.0565(11) Uani 1 1 d .
H29 H 0.5255 0.2052 0.1331 0.068 Uiso 1 1 calc R
C30 C 0.5414(5) 0.2560(4) 0.0272(4) 0.0647(13) Uani 1 1 d .
H30 H 0.4981 0.2948 0.0321 0.078 Uiso 1 1 calc R
C31 C 0.6466(4) 0.2012(4) -0.0423(3) 0.0551(11) Uani 1 1 d .
H31 H 0.6793 0.2008 -0.0867 0.066 Uiso 1 1 calc R
C32 C 0.6659(4) 0.1444(3) 0.0156(3) 0.0512(10) Uani 1 1 d .
H32 H 0.7105 0.1072 0.0095 0.061 Uiso 1 1 calc R
C33 C 0.9954(4) 0.6346(3) 0.8705(3) 0.0438(9) Uani 1 1 d .
H33 H 0.9489 0.6539 0.8981 0.053 Uiso 1 1 calc R
C34 C 1.0102(4) 0.6699(3) 0.7992(3) 0.0440(9) Uani 1 1 d .
H34 H 0.9755 0.7128 0.7806 0.053 Uiso 1 1 calc R
C35 C 1.0766(3) 0.6416(3) 0.7553(3) 0.0380(8) Uani 1 1 d .
C36 C 1.1306(4) 0.5815(3) 0.7899(3) 0.0439(9) Uani 1 1 d .
H36 H 1.1783 0.5620 0.7640 0.053 Uiso 1 1 calc R
C37 C 1.1132(4) 0.5513(3) 0.8623(3) 0.0400(9) Uani 1 1 d .
H37 H 1.1517 0.5125 0.8851 0.048 Uiso 1 1 calc R
C38 C 1.0872(4) 0.6715(3) 0.6736(3) 0.0442(9) Uani 1 1 d .
C39 C 1.0714(5) 0.7553(4) 0.6559(3) 0.0588(12) Uani 1 1 d .
H39 H 1.0554 0.7983 0.6967 0.071 Uiso 1 1 calc R
C40 C 1.0793(6) 0.7767(4) 0.5774(4) 0.0749(16) Uani 1 1 d .
H40 H 1.0710 0.8365 0.5686 0.090 Uiso 1 1 calc R
C41 C 1.1165(7) 0.6406(5) 0.5332(4) 0.088(2) Uani 1 1 d .
H41 H 1.1328 0.5995 0.4910 0.106 Uiso 1 1 calc R
C42 C 1.1146(6) 0.6136(5) 0.6105(4) 0.0772(17) Uani 1 1 d .
H42 H 1.1313 0.5577 0.6204 0.093 Uiso 1 1 calc R
N1 N 0.6307(3) -0.2919(2) 0.3837(2) 0.0347(7) Uani 1 1 d .
N2 N 0.6716(4) -0.6919(3) 0.5747(3) 0.0735(13) Uani 1 1 d .
N3 N 0.6492(3) -0.0527(2) 0.25190(19) 0.0318(6) Uani 1 1 d .
N4 N 0.5849(3) 0.2559(3) -0.0385(2) 0.0543(9) Uani 1 1 d .
N5 N 1.0440(3) 0.5742(2) 0.9024(2) 0.0355(7) Uani 1 1 d .
N6 N 1.0976(5) 0.7186(4) 0.5140(3) 0.0807(15) Uani 1 1 d .
O1 O 0.7429(2) -0.04076(18) 0.44965(14) 0.0288(5) Uani 1 1 d .
O2 O 0.6050(2) -0.0432(2) 0.50685(18) 0.0534(8) Uani 1 1 d .
O3 O 0.6295(3) -0.0267(2) 0.67215(19) 0.0484(7) Uani 1 1 d .
H3A H 0.6068 -0.0320 0.6171 0.073 Uiso 1 1 calc R
O4 O 0.7858(3) 0.0858(2) 0.80617(18) 0.0492(7) Uani 1 1 d .
O5 O 0.7648(2) 0.3059(2) 0.79809(16) 0.0372(6) Uani 1 1 d .
O6 O 0.9502(2) 0.35265(18) 0.90383(15) 0.0305(5) Uani 1 1 d .
O7 O 1.0486(3) 0.2302(2) 0.93231(16) 0.0458(7) Uani 1 1 d .
H7 H 1.0162 0.2698 0.9309 0.069 Uiso 1 1 calc R
O8 O 1.0698(3) 0.1181(2) 0.83179(17) 0.0446(7) Uani 1 1 d .
O9 O 1.2598(2) 0.3094(2) 0.7928(2) 0.0544(8) Uani 1 1 d .
O10 O 1.1951(2) 0.15696(18) 0.67810(16) 0.0318(5) Uani 1 1 d .
O11 O 1.0162(2) -0.0308(2) 0.6463(2) 0.0423(6) Uani 1 1 d .
H11 H 1.0751 0.0202 0.6472 0.064 Uiso 1 1 calc R
O12 O 0.8399(2) -0.0609(2) 0.65536(19) 0.0405(6) Uani 1 1 d .
O1W O 0.4766(2) -0.1739(2) 0.32841(16) 0.0357(6) Uani 1 1 d .
H1WB H 0.4914 -0.1428 0.3827 0.054 Uiso 1 1 calc R
O2W O 0.5281(2) -0.30044(19) 0.18991(16) 0.0356(6) Uani 1 1 d .
H2WB H 0.4972 -0.2794 0.1501 0.053 Uiso 1 1 calc R
O3W O 1.1826(2) 0.5201(2) 1.06077(17) 0.0392(6) Uani 1 1 d .
H3WB H 1.2261 0.5774 1.1056 0.059 Uiso 1 1 calc R
O4W O 0.8499(7) 0.8015(5) 0.7564(4) 0.140(2) Uani 1 1 d .
O5W O 0.6444(8) 0.7339(8) 0.7977(6) 0.235(5) Uani 1 1 d .
O6W O 0.7322(6) 0.9488(5) 0.9071(5) 0.139(2) Uani 1 1 d .
O7W O 0.3488(12) 0.4589(6) 0.9749(5) 0.283(6) Uani 1 1 d .
O8W O 0.0461(6) 0.9749(5) 0.9304(4) 0.140(2) Uani 1 1 d .
O9W O 0.3112(13) 0.3763(16) 0.0959(9) 0.406(11) Uani 1 1 d .
H7WA H 0.4010 0.4331 0.9729 0.487 Uiso 1 1 d R
H1WA H 0.3979 -0.2234 0.2990 0.487 Uiso 1 1 d R
H5WA H 0.6280 0.7822 0.7798 0.487 Uiso 1 1 d R
H2WA H 0.5873 -0.3054 0.1810 0.487 Uiso 1 1 d R
H3WA H 1.2172 0.4802 1.0545 0.487 Uiso 1 1 d R
H4WA H 0.8304 0.8239 0.7130 0.487 Uiso 1 1 d R
H8WA H 0.0072 0.9221 0.8764 0.487 Uiso 1 1 d R
H6WA H 0.7366 0.9831 0.8704 0.487 Uiso 1 1 d R
H8WB H 0.0603 1.0268 0.9131 0.487 Uiso 1 1 d R
H4WB H 0.7711 0.7690 0.7222 0.487 Uiso 1 1 d R
H6WB H 0.7833 0.9344 0.8908 0.487 Uiso 1 1 d R
H7WB H 0.3339 0.4061 0.9264 0.487 Uiso 1 1 d R
H9WA H 0.3525 0.4451 0.1150 0.487 Uiso 1 1 d R
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
O1W Co1 O1 90.28(9) . .
O1W Co1 O10 176.60(9) . 2_756
O1 Co1 O10 86.32(8) . 2_756
O1W Co1 O2W 89.93(9) . .
O1 Co1 O2W 179.77(9) . .
O10 Co1 O2W 93.47(9) 2_756 .
O1W Co1 N3 90.28(11) . .
O1 Co1 N3 89.10(10) . .
O10 Co1 N3 89.75(10) 2_756 .
O2W Co1 N3 90.83(10) . .
O1W Co1 N1 93.94(11) . .
O1 Co1 N1 93.67(10) . .
O10 Co1 N1 86.20(10) 2_756 .
O2W Co1 N1 86.39(10) . .
N3 Co1 N1 174.93(11) . .
O6 Co2 O6 179.999(1) 2_767 .
O6 Co2 O3W 91.48(9) 2_767 .
O6 Co2 O3W 88.52(9) . .
O6 Co2 O3W 88.52(9) 2_767 2_767
O6 Co2 O3W 91.48(9) . 2_767
O3W Co2 O3W 180.000(1) . 2_767
O6 Co2 N5 92.23(10) 2_767 .
O6 Co2 N5 87.77(10) . .
O3W Co2 N5 90.93(11) . .
O3W Co2 N5 89.07(11) 2_767 .
O6 Co2 N5 87.77(10) 2_767 2_767
O6 Co2 N5 92.23(10) . 2_767
O3W Co2 N5 89.07(11) . 2_767
O3W Co2 N5 90.93(11) 2_767 2_767
N5 Co2 N5 180.000(1) . 2_767
C7 C1 C6 111.7(2) . .
C7 C1 C2 116.0(2) . .
C6 C1 C2 115.7(2) . .
C7 C1 H1 103.8 . .
C6 C1 H1 103.8 . .
C2 C1 H1 103.8 . .
C8 C2 C3 111.0(3) . .
C8 C2 C1 119.3(3) . .
C3 C2 C1 108.7(2) . .
C8 C2 H2 105.6 . .
C3 C2 H2 105.6 . .
C1 C2 H2 105.6 . .
C9 C3 C2 113.4(2) . .
C9 C3 C4 115.8(2) . .
C2 C3 C4 114.9(2) . .
C9 C3 H3 103.6 . .
C2 C3 H3 103.6 . .
C4 C3 H3 103.6 . .
C10 C4 C5 111.0(3) . .
C10 C4 C3 119.4(3) . .
C5 C4 C3 109.0(2) . .
C10 C4 H4 105.4 . .
C5 C4 H4 105.4 . .
C3 C4 H4 105.4 . .
C11 C5 C6 117.1(3) . .
C11 C5 C4 111.5(3) . .
C6 C5 C4 114.0(2) . .
C11 C5 H5 104.2 . .
C6 C5 H5 104.2 . .
C4 C5 H5 104.2 . .
C12 C6 C1 110.8(3) . .
C12 C6 C5 117.8(3) . .
C1 C6 C5 109.8(2) . .
C12 C6 H6 105.9 . .
C1 C6 H6 105.9 . .
C5 C6 H6 105.9 . .
O2 C7 O1 124.3(3) . .
O2 C7 C1 119.8(3) . .
O1 C7 C1 115.9(3) . .
O4 C8 O3 120.5(3) . .
O4 C8 C2 121.8(3) . .
O3 C8 C2 117.4(3) . .
O5 C9 O6 123.5(3) . .
O5 C9 C3 119.6(3) . .
O6 C9 C3 116.7(3) . .
O8 C10 O7 120.3(3) . .
O8 C10 C4 122.1(3) . .
O7 C10 C4 117.3(3) . .
O9 C11 O10 123.9(3) . .
O9 C11 C5 118.1(3) . .
O10 C11 C5 117.9(3) . .
O12 C12 O11 120.6(3) . .
O12 C12 C6 122.6(3) . .
O11 C12 C6 116.6(3) . .
N1 C13 C14 123.9(5) . .
N1 C13 H13 118.1 . .
C14 C13 H13 118.1 . .
C15 C14 C13 120.9(4) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C16 114.6(4) . .
C14 C15 C18 123.3(4) . .
C16 C15 C18 122.1(4) . .
C15 C16 C17 121.4(5) . .
C15 C16 H16 119.3 . .
C17 C16 H16 119.3 . .
N1 C17 C16 122.5(5) . .
N1 C17 H17 118.8 . .
C16 C17 H17 118.8 . .
C19 C18 C22 115.9(4) . .
C19 C18 C15 122.2(4) . .
C22 C18 C15 121.8(4) . .
C18 C19 C20 119.3(5) . .
C18 C19 H19 120.4 . .
C20 C19 H19 120.4 . .
N2 C20 C19 124.9(5) . .
N2 C20 H20 117.5 . .
C19 C20 H20 117.5 . .
N2 C21 C22 125.0(5) . .
N2 C21 H21 117.5 . .
C22 C21 H21 117.5 . .
C21 C22 C18 119.7(4) . .
C21 C22 H22 120.2 . .
C18 C22 H22 120.2 . .
N3 C23 C24 123.9(3) . .
N3 C23 H23 118.1 . .
C24 C23 H23 118.1 . .
C23 C24 C25 120.4(4) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C26 C25 C24 115.7(3) . .
C26 C25 C28 121.7(3) . .
C24 C25 C28 122.5(3) . .
C27 C26 C25 120.6(3) . .
C27 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
N3 C27 C26 123.3(3) . .
N3 C27 H27 118.3 . .
C26 C27 H27 118.3 . .
C32 C28 C29 116.1(4) . .
C32 C28 C25 122.0(4) . .
C29 C28 C25 121.9(4) . .
C30 C29 C28 119.8(4) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
N4 C30 C29 123.6(5) . .
N4 C30 H30 118.2 . .
C29 C30 H30 118.2 . .
N4 C31 C32 123.9(4) . .
N4 C31 H31 118.1 . .
C32 C31 H31 118.1 . .
C28 C32 C31 120.3(4) . .
C28 C32 H32 119.8 . .
C31 C32 H32 119.8 . .
N5 C33 C34 123.7(4) . .
N5 C33 H33 118.1 . .
C34 C33 H33 118.1 . .
C33 C34 C35 120.0(4) . .
C33 C34 H34 120.0 . .
C35 C34 H34 120.0 . .
C34 C35 C36 116.6(3) . .
C34 C35 C38 121.5(4) . .
C36 C35 C38 121.9(3) . .
C37 C36 C35 119.7(4) . .
C37 C36 H36 120.1 . .
C35 C36 H36 120.1 . .
N5 C37 C36 124.0(4) . .
N5 C37 H37 118.0 . .
C36 C37 H37 118.0 . .
C39 C38 C42 116.2(4) . .
C39 C38 C35 123.0(4) . .
C42 C38 C35 120.8(4) . .
C38 C39 C40 119.9(4) . .
C38 C39 H39 120.0 . .
C40 C39 H39 120.0 . .
N6 C40 C39 124.7(5) . .
N6 C40 H40 117.7 . .
C39 C40 H40 117.7 . .
N6 C41 C42 125.6(5) . .
N6 C41 H41 117.2 . .
C42 C41 H41 117.2 . .
C41 C42 C38 118.6(5) . .
C41 C42 H42 120.7 . .
C38 C42 H42 120.7 . .
C13 N1 C17 116.7(4) . .
C13 N1 Co1 123.9(3) . .
C17 N1 Co1 119.1(3) . .
C21 N2 C20 115.2(4) . .
C23 N3 C27 116.0(3) . .
C23 N3 Co1 121.2(2) . .
C27 N3 Co1 122.3(2) . .
C31 N4 C30 116.2(4) . .
C37 N5 C33 115.8(3) . .
C37 N5 Co2 120.1(2) . .
C33 N5 Co2 123.7(2) . .
C41 N6 C40 114.8(4) . .
C7 O1 Co1 130.9(2) . .
C8 O3 H3A 109.5 . .
C9 O6 Co2 127.9(2) . .
C10 O7 H7 109.5 . .
C11 O10 Co1 128.7(2) . 2_756
C12 O11 H11 109.5 . .
Co1 O1W H1WB 109.5 . .
Co1 O1W H1WA 133.1 . .
H1WB O1W H1WA 109.0 . .
Co1 O2W H2WB 109.5 . .
Co1 O2W H2WA 96.9 . .
H2WB O2W H2WA 107.0 . .
Co2 O3W H3WB 109.5 . .
Co2 O3W H3WA 135.6 . .
H3WB O3W H3WA 114.3 . .
H4WA O4W H4WB 66.9 . .
H6WA O6W H6WB 82.4 . .
H7WA O7W H7WB 56.3 . .
H8WA O8W H8WB 99.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1W 2.069(2) .
Co1 O1 2.086(2) .
Co1 O10 2.103(2) 2_756
Co1 O2W 2.134(2) .
Co1 N3 2.161(3) .
Co1 N1 2.171(3) .
Co2 O6 2.070(2) 2_767
Co2 O6 2.070(2) .
Co2 O3W 2.132(2) .
Co2 O3W 2.132(2) 2_767
Co2 N5 2.153(3) .
Co2 N5 2.153(3) 2_767
C1 C7 1.526(4) .
C1 C6 1.538(4) .
C1 C2 1.558(4) .
C1 H1 0.9800 .
C2 C8 1.517(5) .
C2 C3 1.540(4) .
C2 H2 0.9800 .
C3 C9 1.526(4) .
C3 C4 1.548(4) .
C3 H3 0.9800 .
C4 C10 1.524(5) .
C4 C5 1.542(4) .
C4 H4 0.9800 .
C5 C11 1.525(4) .
C5 C6 1.541(4) .
C5 H5 0.9800 .
C6 C12 1.519(4) .
C6 H6 0.9800 .
C7 O2 1.256(4) .
C7 O1 1.256(4) .
C8 O4 1.210(4) .
C8 O3 1.311(4) .
C9 O5 1.229(4) .
C9 O6 1.285(4) .
C10 O8 1.207(4) .
C10 O7 1.316(4) .
C11 O9 1.241(4) .
C11 O10 1.266(4) .
C12 O12 1.204(4) .
C12 O11 1.325(4) .
C13 N1 1.292(6) .
C13 C14 1.376(7) .
C13 H13 0.9300 .
C14 C15 1.364(6) .
C14 H14 0.9300 .
C15 C16 1.371(6) .
C15 C18 1.489(5) .
C16 C17 1.374(7) .
C16 H16 0.9300 .
C17 N1 1.323(6) .
C17 H17 0.9300 .
C18 C19 1.378(6) .
C18 C22 1.382(6) .
C19 C20 1.389(7) .
C19 H19 0.9300 .
C20 N2 1.313(7) .
C20 H20 0.9300 .
C21 N2 1.311(6) .
C21 C22 1.380(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 N3 1.335(5) .
C23 C24 1.366(5) .
C23 H23 0.9300 .
C24 C25 1.386(5) .
C24 H24 0.9300 .
C25 C26 1.381(5) .
C25 C28 1.491(5) .
C26 C27 1.376(5) .
C26 H26 0.9300 .
C27 N3 1.335(4) .
C27 H27 0.9300 .
C28 C32 1.374(6) .
C28 C29 1.378(6) .
C29 C30 1.378(6) .
C29 H29 0.9300 .
C30 N4 1.334(6) .
C30 H30 0.9300 .
C31 N4 1.311(6) .
C31 C32 1.377(6) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 N5 1.338(5) .
C33 C34 1.374(5) .
C33 H33 0.9300 .
C34 C35 1.379(5) .
C34 H34 0.9300 .
C35 C36 1.390(6) .
C35 C38 1.485(5) .
C36 C37 1.368(5) .
C36 H36 0.9300 .
C37 N5 1.339(5) .
C37 H37 0.9300 .
C38 C39 1.353(6) .
C38 C42 1.391(6) .
C39 C40 1.379(6) .
C39 H39 0.9300 .
C40 N6 1.315(6) .
C40 H40 0.9300 .
C41 N6 1.300(7) .
C41 C42 1.376(7) .
C41 H41 0.9300 .
C42 H42 0.9300 .
O3 H3A 0.8200 .
O7 H7 0.8200 .
O10 Co1 2.103(2) 2_756
O11 H11 0.8200 .
O1W H1WB 0.8200 .
O1W H1WA 0.8837 .
O2W H2WB 0.8200 .
O2W H2WA 0.8402 .
O3W H3WB 0.8200 .
O3W H3WA 0.8523 .
O4W H4WA 0.8337 .
O4W H4WB 0.8649 .
O5W H5WA 0.8690 .
O6W H6WA 0.8392 .
O6W H6WB 0.8527 .
O7W H7WA 0.8837 .
O7W H7WB 0.8797 .
O8W H8WA 0.8720 .
O8W H8WB 0.8171 .
O9W H9WA 0.8500 .
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
O7W H7WB O9 0.88 2.00 2.833(7) 157.9 1_455
O4W H4WB O5W 0.86 2.28 2.778(11) 117.0 .
O8W H8WB O8 0.82 2.02 2.807(5) 162.3 1_465
O6W H6WA O4 0.84 1.98 2.799(5) 166.9 1_565
O8W H8WA O4W 0.87 2.10 2.918(10) 154.9 1_455
O4W H4WA O12 0.83 2.02 2.799(5) 154.6 1_565
O3W H3WA O7W 0.85 2.48 3.152(13) 136.9 1_655
O3W H3WA O9W 0.85 2.32 3.118(17) 156.8 1_656
O2W H2WA O10 0.84 2.68 3.085(3) 111.2 2_756
O2W H2WA O9 0.84 1.91 2.711(4) 159.4 2_756
O5W H5WA O6W 0.87 2.36 2.785(12) 110.0 .
O1W H1WA O5 0.88 1.90 2.743(3) 158.5 2_656
O3W H3WB O5 0.82 1.97 2.699(3) 147.9 2_767
O2W H2WB N4 0.82 1.95 2.759(4) 169.0 2_655
O1W H1WB O2 0.82 1.91 2.659(3) 151.0 .
O11 H11 O10 0.82 1.81 2.603(3) 160.9 .
O7 H7 O6 0.82 1.75 2.551(3) 167.0 .
O3 H3A O2 0.82 1.74 2.527(4) 161.0 .
