#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:35:18 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179537 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/06/4500689.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_4500689
loop_
_publ_author_name
'Zhang, Jian-Yong'
'Jing, Xue-Hui'
'Ma, Yu'
'Cheng, Ai-Ling'
'Gao, En-Qing'
_publ_section_title
;
 Interpenetration, Self-Catenation, and New Topology in Metal--Organic
 Frameworks of Cobalt with Mixed Organic Linkers
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3681
_journal_paper_doi               10.1021/cg200120p
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C72 H50 Co3 N12 O28'
_chemical_formula_weight         1708.03
_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                 117.959(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.693(4)
_cell_length_b                   18.321(3)
_cell_length_c                   22.792(4)
_cell_measurement_reflns_used    3315
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.73
_cell_measurement_theta_min      2.44
_cell_volume                     8001(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22384
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.9331
_exptl_absorpt_correction_T_min  0.8609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3484
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7844
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0585
_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)+(0.0886P)²+16.5643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1794
_reflns_number_gt                5207
_reflns_number_total             7844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200120p_si_002.cif
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4500689
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_assembly
_atom_site_disorder_group
Co1 Co 0.10553(3) -0.01254(3) 0.06597(2) 0.02975(17) Uani 1 1 d . . .
Co2 Co 0.2500 0.7500 0.0000 0.0338(2) Uani 1 2 d S . .
C1 C 0.0031(2) 0.1210(2) 0.0050(2) 0.0395(10) Uani 1 1 d . . .
C2 C 0.0331(2) 0.1971(2) 0.0170(2) 0.0410(10) Uani 1 1 d . . .
C3 C 0.0950(3) 0.2109(3) 0.0728(3) 0.0615(14) Uani 1 1 d . . .
H3A H 0.1182 0.1737 0.1029 0.074 Uiso 1 1 calc R . .
C4 C 0.1225(3) 0.2798(3) 0.0837(3) 0.0693(16) Uani 1 1 d . . .
C5 C 0.0932(3) 0.3365(2) 0.0403(3) 0.0553(13) Uani 1 1 d . . .
C6 C 0.0306(3) 0.3219(3) -0.0152(3) 0.0680(15) Uani 1 1 d . . .
H6A H 0.0081 0.3591 -0.0455 0.082 Uiso 1 1 calc R . .
C7 C 0.0007(3) 0.2535(3) -0.0269(3) 0.0571(13) Uani 1 1 d . . .
H7A H -0.0417 0.2453 -0.0646 0.069 Uiso 1 1 calc R . .
C8 C 0.1222(3) 0.4120(2) 0.0488(3) 0.0577(13) Uani 1 1 d . . .
C9 C 0.1632(3) 0.4319(3) 0.0199(3) 0.0731(17) Uani 1 1 d . . .
H9A H 0.1761 0.3962 -0.0013 0.088 Uiso 1 1 calc R . .
C10 C 0.1860(3) 0.5026(3) 0.0212(3) 0.0643(15) Uani 1 1 d . . .
H10A H 0.2137 0.5139 0.0013 0.077 Uiso 1 1 calc R . .
C11 C 0.1674(3) 0.5563(2) 0.0523(2) 0.0498(11) Uani 1 1 d . . .
C12 C 0.1258(3) 0.5389(3) 0.0810(3) 0.0583(13) Uani 1 1 d . . .
H12A H 0.1123 0.5748 0.1014 0.070 Uiso 1 1 calc R . .
C13 C 0.1044(3) 0.4672(3) 0.0793(3) 0.0650(15) Uani 1 1 d . . .
C14 C 0.1879(2) 0.6352(2) 0.0525(2) 0.0471(11) Uani 1 1 d . . .
C15 C 0.2380(3) 0.0003(3) 0.1240(2) 0.0502(12) Uani 1 1 d . . .
C16 C 0.3149(3) 0.0077(3) 0.1608(3) 0.0542(12) Uani 1 1 d . . .
C17 C 0.3450(3) 0.0648(3) 0.2038(3) 0.0730(17) Uani 1 1 d . . .
H17A H 0.3167 0.0996 0.2090 0.088 Uiso 1 1 calc R . .
C18 C 0.4168(3) 0.0713(4) 0.2395(3) 0.0735(17) Uani 1 1 d . B .
C19 C 0.4609(3) 0.0227(3) 0.2314(3) 0.0621(14) Uani 1 1 d . . .
C20 C 0.4297(3) -0.0350(3) 0.1874(3) 0.0654(15) Uani 1 1 d . . .
H20A H 0.4578 -0.0687 0.1807 0.078 Uiso 1 1 calc R . .
C21 C 0.3580(3) -0.0431(3) 0.1535(3) 0.0621(14) Uani 1 1 d . . .
H21A H 0.3387 -0.0831 0.1257 0.075 Uiso 1 1 calc R . .
C22 C 0.1063(3) -0.0594(3) -0.0622(2) 0.0601(14) Uani 1 1 d . . .
H22A H 0.1042 -0.1051 -0.0455 0.072 Uiso 1 1 calc R . .
C23 C 0.1084(3) -0.0556(3) -0.1214(2) 0.0649(15) Uani 1 1 d . . .
H23A H 0.1073 -0.0984 -0.1438 0.078 Uiso 1 1 calc R . .
C24 C 0.1119(3) 0.0102(3) -0.1480(2) 0.0490(11) Uani 1 1 d . A .
C25 C 0.1147(3) 0.0713(3) -0.1112(3) 0.0703(17) Uani 1 1 d . . .
H25A H 0.1185 0.1174 -0.1262 0.084 Uiso 1 1 calc R . .
C26 C 0.1117(3) 0.0640(3) -0.0528(3) 0.0688(16) Uani 1 1 d . . .
H26A H 0.1128 0.1060 -0.0294 0.083 Uiso 1 1 calc R . .
C27 C 0.1123(3) 0.0145(3) -0.2132(2) 0.0525(12) Uani 1 1 d . . .
C28 C 0.1422(7) -0.0410(5) -0.2329(5) 0.075(4) Uani 0.614(12) 1 d P A 1
H28A H 0.1626 -0.0809 -0.2053 0.090 Uiso 0.614(12) 1 calc PR A 1
C29 C 0.1414(7) -0.0367(5) -0.2929(5) 0.070(4) Uani 0.614(12) 1 d P A 1
H29A H 0.1635 -0.0733 -0.3042 0.084 Uiso 0.614(12) 1 calc PR A 1
C30 C 0.0901(8) 0.0736(8) -0.3125(7) 0.067(4) Uani 0.614(12) 1 d P A 1
H30A H 0.0755 0.1160 -0.3378 0.081 Uiso 0.614(12) 1 calc PR A 1
C31 C 0.0895(8) 0.0730(7) -0.2542(7) 0.073(4) Uani 0.614(12) 1 d P A 1
H31A H 0.0730 0.1137 -0.2415 0.088 Uiso 0.614(12) 1 calc PR A 1
C28' C 0.0730(11) -0.0391(8) -0.2619(7) 0.070(6) Uani 0.386(12) 1 d P A 2
H28B H 0.0474 -0.0742 -0.2532 0.084 Uiso 0.386(12) 1 calc PR A 2
C29' C 0.0737(11) -0.0379(8) -0.3221(7) 0.072(6) Uani 0.386(12) 1 d P A 2
H29B H 0.0501 -0.0739 -0.3535 0.087 Uiso 0.386(12) 1 calc PR A 2
C30' C 0.1315(16) 0.0697(14) -0.2983(13) 0.092(9) Uani 0.386(12) 1 d P A 2
H30B H 0.1485 0.1101 -0.3109 0.110 Uiso 0.386(12) 1 calc PR A 2
C31' C 0.1319(13) 0.0720(13) -0.2358(10) 0.078(8) Uani 0.386(12) 1 d P A 2
H31B H 0.1462 0.1143 -0.2103 0.094 Uiso 0.386(12) 1 calc PR A 2
N2 N 0.1101(2) 0.0178(2) -0.33668(19) 0.0525(10) Uani 1 1 d . . .
C32 C 0.3440(2) 0.7434(3) 0.1527(2) 0.0482(11) Uani 1 1 d . . .
H32A H 0.3011 0.7354 0.1515 0.058 Uiso 1 1 calc R . .
C33 C 0.4025(2) 0.7441(3) 0.2138(2) 0.0486(11) Uani 1 1 d . . .
H33A H 0.3986 0.7371 0.2523 0.058 Uiso 1 1 calc R . .
C34 C 0.4676(2) 0.7555(2) 0.2174(2) 0.0403(10) Uani 1 1 d . . .
C35 C 0.4690(2) 0.7658(3) 0.1584(2) 0.0510(12) Uani 1 1 d . . .
H35A H 0.5113 0.7735 0.1583 0.061 Uiso 1 1 calc R . .
C36 C 0.4072(2) 0.7647(3) 0.0988(2) 0.0504(12) Uani 1 1 d . . .
H36A H 0.4095 0.7722 0.0596 0.061 Uiso 1 1 calc R . .
N1 N 0.1072(2) -0.00054(19) -0.02767(18) 0.0463(9) Uani 1 1 d . . .
N3 N 0.34500(18) 0.75361(19) 0.09518(17) 0.0411(8) Uani 1 1 d . . .
N4 N 0.1889(4) 0.2906(4) 0.1454(4) 0.147(4) Uani 1 1 d . . .
N5 N 0.0585(4) 0.4528(3) 0.1095(3) 0.097(2) Uani 1 1 d . . .
N6 N 0.4454(3) 0.1314(4) 0.2882(3) 0.112(2) Uani 1 1 d D . .
O1 O 0.03837(17) 0.07262(16) 0.04559(16) 0.0505(8) Uani 1 1 d . . .
O2 O -0.05608(17) 0.11108(17) -0.04347(15) 0.0499(8) Uani 1 1 d . . .
O3 O 0.22148(16) 0.64973(15) 0.02194(16) 0.0485(8) Uani 1 1 d . . .
O4 O 0.1689(2) 0.68018(18) 0.0819(2) 0.0753(12) Uani 1 1 d . . .
O5 O 0.21030(17) -0.06148(17) 0.10468(16) 0.0542(8) Uani 1 1 d . . .
O6 O 0.20060(16) 0.05675(18) 0.11289(17) 0.0549(8) Uani 1 1 d . . .
O7 O 0.19386(18) 0.80468(16) 0.04100(15) 0.0467(8) Uani 1 1 d D . .
H7B H 0.205(3) 0.8440(15) 0.064(2) 0.070 Uiso 1 1 d D . .
H7C H 0.186(3) 0.7696(17) 0.062(2) 0.070 Uiso 1 1 d D . .
O8 O 0.1979(4) 0.2503(4) 0.1937(4) 0.208(4) Uani 1 1 d . . .
O9 O 0.2255(3) 0.3392(3) 0.1531(3) 0.176(4) Uani 1 1 d . . .
O10 O 0.0640(4) 0.3962(3) 0.1366(4) 0.155(3) Uani 1 1 d . . .
O11 O 0.0181(4) 0.5010(3) 0.1063(4) 0.151(3) Uani 1 1 d . . .
O12 O 0.5042(3) 0.1398(3) 0.3204(3) 0.1187(19) Uani 1 1 d D B .
O13 O 0.4107(8) 0.1931(10) 0.2606(9) 0.150(5) Uani 0.339(10) 1 d PD B 1
O13' O 0.4069(4) 0.1573(7) 0.3091(6) 0.150(5) Uani 0.661(10) 1 d PD B 2
O14 O 0.2418(6) 0.1840(6) 0.0607(7) 0.144(5) Uani 0.50 1 d P . .
O15 O 0.3614(7) 0.2493(6) 0.0780(8) 0.146(5) Uani 0.50 1 d P . .
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
O1 Co1 O2 112.68(13) . 5
O1 Co1 N1 92.21(14) . .
O2 Co1 N1 95.29(13) 5 .
O1 Co1 N2 87.28(15) . 6_556
O2 Co1 N2 89.09(14) 5 6_556
N1 Co1 N2 175.43(15) . 6_556
O1 Co1 O5 153.67(12) . .
O2 Co1 O5 93.59(12) 5 .
N1 Co1 O5 86.84(14) . .
N2 Co1 O5 91.61(15) 6_556 .
O1 Co1 O6 94.33(12) . .
O2 Co1 O6 152.48(13) 5 .
N1 Co1 O6 88.59(14) . .
N2 Co1 O6 86.92(14) 6_556 .
O5 Co1 O6 59.35(12) . .
O3 Co2 O3 180.00(18) 7_565 .
O3 Co2 O7 90.83(12) 7_565 7_565
O3 Co2 O7 89.17(12) . 7_565
O3 Co2 O7 89.17(12) 7_565 .
O3 Co2 O7 90.83(12) . .
O7 Co2 O7 180.00(13) 7_565 .
O3 Co2 N3 87.91(13) 7_565 .
O3 Co2 N3 92.10(13) . .
O7 Co2 N3 88.99(13) 7_565 .
O7 Co2 N3 91.01(13) . .
O3 Co2 N3 92.10(12) 7_565 7_565
O3 Co2 N3 87.90(13) . 7_565
O7 Co2 N3 91.01(13) 7_565 7_565
O7 Co2 N3 88.99(13) . 7_565
N3 Co2 N3 180.0 . 7_565
O1 C1 O2 124.5(4) . .
O1 C1 C2 117.3(4) . .
O2 C1 C2 118.1(4) . .
C3 C2 C7 118.6(4) . .
C3 C2 C1 119.4(4) . .
C7 C2 C1 122.0(4) . .
C4 C3 C2 119.5(5) . .
C4 C3 H3A 120.2 . .
C2 C3 H3A 120.2 . .
C3 C4 C5 123.6(5) . .
C3 C4 N4 116.4(5) . .
C5 C4 N4 120.0(5) . .
C4 C5 C6 116.0(4) . .
C4 C5 C8 125.8(5) . .
C6 C5 C8 118.1(5) . .
C7 C6 C5 121.7(5) . .
C7 C6 H6A 119.2 . .
C5 C6 H6A 119.2 . .
C6 C7 C2 120.5(5) . .
C6 C7 H7A 119.8 . .
C2 C7 H7A 119.8 . .
C9 C8 C13 116.2(4) . .
C9 C8 C5 120.6(5) . .
C13 C8 C5 122.9(5) . .
C8 C9 C10 122.7(5) . .
C8 C9 H9A 118.6 . .
C10 C9 H9A 118.6 . .
C11 C10 C9 119.5(5) . .
C11 C10 H10A 120.2 . .
C9 C10 H10A 120.2 . .
C12 C11 C10 119.5(4) . .
C12 C11 C14 118.6(4) . .
C10 C11 C14 121.8(4) . .
C11 C12 C13 119.5(5) . .
C11 C12 H12A 120.3 . .
C13 C12 H12A 120.3 . .
C8 C13 C12 122.6(5) . .
C8 C13 N5 120.8(5) . .
C12 C13 N5 116.5(5) . .
O4 C14 O3 125.7(4) . .
O4 C14 C11 117.6(4) . .
O3 C14 C11 116.7(4) . .
O5 C15 O6 120.6(4) . .
O5 C15 C16 120.4(4) . .
O6 C15 C16 119.0(4) . .
C17 C16 C21 118.5(5) . .
C17 C16 C15 120.4(5) . .
C21 C16 C15 121.1(5) . .
C16 C17 C18 120.8(5) . .
C16 C17 H17A 119.6 . .
C18 C17 H17A 119.6 . .
C19 C18 C17 121.7(5) . .
C19 C18 N6 120.5(5) . .
C17 C18 N6 117.7(5) . .
C18 C19 C20 116.8(5) . .
C18 C19 C19 126.6(5) . 2_655
C20 C19 C19 116.4(4) . 2_655
C21 C20 C19 121.6(5) . .
C21 C20 H20A 119.2 . .
C19 C20 H20A 119.2 . .
C20 C21 C16 120.4(5) . .
C20 C21 H21A 119.8 . .
C16 C21 H21A 119.8 . .
N1 C22 C23 122.9(4) . .
N1 C22 H22A 118.6 . .
C23 C22 H22A 118.6 . .
C24 C23 C22 121.0(5) . .
C24 C23 H23A 119.5 . .
C22 C23 H23A 119.5 . .
C23 C24 C25 116.1(4) . .
C23 C24 C27 121.1(4) . .
C25 C24 C27 122.8(4) . .
C26 C25 C24 120.2(5) . .
C26 C25 H25A 119.9 . .
C24 C25 H25A 119.9 . .
N1 C26 C25 123.2(5) . .
N1 C26 H26A 118.4 . .
C25 C26 H26A 118.4 . .
C31' C27 C31 35.4(9) . .
C31' C27 C28 99.9(12) . .
C31 C27 C28 115.6(7) . .
C31' C27 C28' 115.3(10) . .
C31 C27 C28' 96.6(9) . .
C28 C27 C28' 56.2(8) . .
C31' C27 C24 125.5(9) . .
C31 C27 C24 123.9(7) . .
C28 C27 C24 120.3(5) . .
C28' C27 C24 117.3(7) . .
C29 C28 C27 119.6(8) . .
C29 C28 H28A 120.2 . .
C27 C28 H28A 120.2 . .
N2 C29 C28 123.5(8) . .
N2 C29 H29A 118.3 . .
C28 C29 H29A 118.3 . .
N2 C30 C31 124.4(11) . .
N2 C30 H30A 117.8 . .
C31 C30 H30A 117.8 . .
C30 C31 C27 121.5(11) . .
C30 C31 H31A 119.3 . .
C27 C31 H31A 119.3 . .
C29' C28' C27 118.8(12) . .
C29' C28' H28B 120.6 . .
C27 C28' H28B 120.6 . .
C28' C29' N2 120.7(11) . .
C28' C29' H29B 119.7 . .
N2 C29' H29B 119.7 . .
N2 C30' C31' 124.1(19) . .
N2 C30' H30B 117.9 . .
C31' C30' H30B 117.9 . .
C27 C31' C30' 120.8(17) . .
C27 C31' H31B 119.6 . .
C30' C31' H31B 119.6 . .
C30' N2 C30 36.4(12) . .
C30' N2 C29 98.9(15) . .
C30 N2 C29 114.3(7) . .
C30' N2 C29' 117.1(12) . .
C30 N2 C29' 97.4(9) . .
C29 N2 C29' 55.7(8) . .
C30' N2 Co1 125.7(11) . 6
C30 N2 Co1 126.2(6) . 6
C29 N2 Co1 119.2(4) . 6
C29' N2 Co1 116.2(6) . 6
N3 C32 C33 124.1(4) . .
N3 C32 H32A 117.9 . .
C33 C32 H32A 117.9 . .
C32 C33 C34 119.4(4) . .
C32 C33 H33A 120.3 . .
C34 C33 H33A 120.3 . .
C35 C34 C33 116.8(4) . .
C35 C34 C34 122.1(5) . 2_655
C33 C34 C34 121.0(5) . 2_655
C34 C35 C36 120.0(4) . .
C34 C35 H35A 120.0 . .
C36 C35 H35A 120.0 . .
N3 C36 C35 123.3(4) . .
N3 C36 H36A 118.3 . .
C35 C36 H36A 118.3 . .
C22 N1 C26 116.6(4) . .
C22 N1 Co1 120.0(3) . .
C26 N1 Co1 123.3(3) . .
C36 N3 C32 116.3(4) . .
C36 N3 Co2 121.7(3) . .
C32 N3 Co2 122.0(3) . .
O9 N4 O8 120.5(7) . .
O9 N4 C4 122.9(7) . .
O8 N4 C4 115.6(7) . .
O10 N5 O11 123.9(6) . .
O10 N5 C13 118.4(7) . .
O11 N5 C13 117.7(5) . .
O12 N6 O13' 116.9(7) . .
O12 N6 O13 113.5(10) . .
O13' N6 O13 61.7(9) . .
O12 N6 C18 122.0(6) . .
O13' N6 C18 117.1(6) . .
O13 N6 C18 109.4(9) . .
C1 O1 Co1 146.8(3) . .
C1 O2 Co1 123.5(3) . 5
C14 O3 Co2 129.9(3) . .
C15 O5 Co1 90.4(3) . .
C15 O6 Co1 89.5(3) . .
Co2 O7 H7B 128(4) . .
Co2 O7 H7C 100(3) . .
H7B O7 H7C 112(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.034(3) .
Co1 O2 2.039(3) 5
Co1 N1 2.163(4) .
Co1 N2 2.176(4) 6_556
Co1 O5 2.206(3) .
Co1 O6 2.223(3) .
Co2 O3 2.073(3) 7_565
Co2 O3 2.073(3) .
Co2 O7 2.104(3) 7_565
Co2 O7 2.104(3) .
Co2 N3 2.183(3) .
Co2 N3 2.183(3) 7_565
C1 O1 1.251(5) .
C1 O2 1.254(5) .
C1 C2 1.507(6) .
C2 C3 1.372(6) .
C2 C7 1.380(6) .
C3 C4 1.368(7) .
C3 H3A 0.9300 .
C4 C5 1.369(7) .
C4 N4 1.481(8) .
C5 C6 1.381(7) .
C5 C8 1.494(6) .
C6 C7 1.379(7) .
C6 H6A 0.9300 .
C7 H7A 0.9300 .
C8 C9 1.381(7) .
C8 C13 1.382(7) .
C9 C10 1.383(7) .
C9 H9A 0.9300 .
C10 C11 1.379(7) .
C10 H10A 0.9300 .
C11 C12 1.378(6) .
C11 C14 1.511(6) .
C12 C13 1.387(7) .
C12 H12A 0.9300 .
C13 N5 1.476(7) .
C14 O4 1.247(5) .
C14 O3 1.250(5) .
C15 O5 1.259(5) .
C15 O6 1.265(5) .
C15 C16 1.482(7) .
C16 C17 1.372(7) .
C16 C21 1.383(7) .
C17 C18 1.385(7) .
C17 H17A 0.9300 .
C18 C19 1.380(7) .
C18 N6 1.478(7) .
C19 C20 1.394(7) .
C19 C19 1.499(10) 2_655
C20 C21 1.382(7) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 N1 1.329(6) .
C22 C23 1.372(6) .
C22 H22A 0.9300 .
C23 C24 1.367(7) .
C23 H23A 0.9300 .
C24 C25 1.382(7) .
C24 C27 1.492(6) .
C25 C26 1.371(7) .
C25 H25A 0.9300 .
C26 N1 1.336(6) .
C26 H26A 0.9300 .
C27 C31' 1.33(2) .
C27 C31 1.354(14) .
C27 C28 1.388(10) .
C27 C28' 1.426(14) .
C28 C29 1.361(11) .
C28 H28A 0.9300 .
C29 N2 1.349(9) .
C29 H29A 0.9300 .
C30 N2 1.327(14) .
C30 C31 1.334(18) .
C30 H30A 0.9300 .
C31 H31A 0.9300 .
C28' C29' 1.379(18) .
C28' H28B 0.9300 .
C29' N2 1.423(15) .
C29' H29B 0.9300 .
C30' N2 1.23(2) .
C30' C31' 1.42(3) .
C30' H30B 0.9300 .
C31' H31B 0.9300 .
N2 Co1 2.176(4) 6
C32 N3 1.335(6) .
C32 C33 1.375(6) .
C32 H32A 0.9300 .
C33 C34 1.390(6) .
C33 H33A 0.9300 .
C34 C35 1.372(6) .
C34 C34 1.493(8) 2_655
C35 C36 1.391(6) .
C35 H35A 0.9300 .
C36 N3 1.327(6) .
C36 H36A 0.9300 .
N4 O9 1.150(7) .
N4 O8 1.262(9) .
N5 O10 1.184(7) .
N5 O11 1.223(7) .
N6 O12 1.147(6) .
N6 O13' 1.234(8) .
N6 O13 1.340(16) .
O2 Co1 2.039(3) 5
O7 H7B 0.855(19) .
O7 H7C 0.854(19) .
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
O1 C1 C2 C3 -3.1(6) . .
O2 C1 C2 C3 174.5(4) . .
O1 C1 C2 C7 175.9(4) . .
O2 C1 C2 C7 -6.5(6) . .
C7 C2 C3 C4 0.7(8) . .
C1 C2 C3 C4 179.7(5) . .
C2 C3 C4 C5 -3.0(10) . .
C2 C3 C4 N4 179.1(6) . .
C3 C4 C5 C6 3.5(9) . .
N4 C4 C5 C6 -178.7(7) . .
C3 C4 C5 C8 -177.9(6) . .
N4 C4 C5 C8 -0.1(10) . .
C4 C5 C6 C7 -1.8(9) . .
C8 C5 C6 C7 179.5(5) . .
C5 C6 C7 C2 -0.3(9) . .
C3 C2 C7 C6 0.9(8) . .
C1 C2 C7 C6 -178.1(5) . .
C4 C5 C8 C9 95.2(8) . .
C6 C5 C8 C9 -86.3(7) . .
C4 C5 C8 C13 -91.6(8) . .
C6 C5 C8 C13 86.9(7) . .
C13 C8 C9 C10 0.3(10) . .
C5 C8 C9 C10 174.0(6) . .
C8 C9 C10 C11 -0.2(10) . .
C9 C10 C11 C12 -0.6(9) . .
C9 C10 C11 C14 -177.1(5) . .
C10 C11 C12 C13 1.2(8) . .
C14 C11 C12 C13 177.8(5) . .
C9 C8 C13 C12 0.3(9) . .
C5 C8 C13 C12 -173.2(5) . .
C9 C8 C13 N5 177.6(6) . .
C5 C8 C13 N5 4.1(9) . .
C11 C12 C13 C8 -1.0(9) . .
C11 C12 C13 N5 -178.4(6) . .
C12 C11 C14 O4 3.5(7) . .
C10 C11 C14 O4 -179.9(5) . .
C12 C11 C14 O3 -175.2(5) . .
C10 C11 C14 O3 1.4(7) . .
O5 C15 C16 C17 -153.8(5) . .
O6 C15 C16 C17 25.4(8) . .
O5 C15 C16 C21 25.1(8) . .
O6 C15 C16 C21 -155.7(5) . .
C21 C16 C17 C18 -0.4(9) . .
C15 C16 C17 C18 178.6(6) . .
C16 C17 C18 C19 2.6(10) . .
C16 C17 C18 N6 -176.0(6) . .
C17 C18 C19 C20 -2.4(10) . .
N6 C18 C19 C20 176.2(6) . .
C17 C18 C19 C19 -178.0(6) . 2_655
N6 C18 C19 C19 0.6(11) . 2_655
C18 C19 C20 C21 0.0(9) . .
C19 C19 C20 C21 176.0(6) 2_655 .
C19 C20 C21 C16 2.2(9) . .
C17 C16 C21 C20 -2.0(9) . .
C15 C16 C21 C20 179.1(5) . .
N1 C22 C23 C24 0.4(10) . .
C22 C23 C24 C25 1.2(9) . .
C22 C23 C24 C27 -178.4(5) . .
C23 C24 C25 C26 -1.9(9) . .
C27 C24 C25 C26 177.7(6) . .
C24 C25 C26 N1 1.1(10) . .
C23 C24 C27 C31' -163.0(16) . .
C25 C24 C27 C31' 17.4(18) . .
C23 C24 C27 C31 153.7(10) . .
C25 C24 C27 C31 -25.9(12) . .
C23 C24 C27 C28 -31.5(10) . .
C25 C24 C27 C28 148.9(9) . .
C23 C24 C27 C28' 33.4(12) . .
C25 C24 C27 C28' -146.2(11) . .
C31' C27 C28 C29 -39.1(15) . .
C31 C27 C28 C29 -5.6(16) . .
C28' C27 C28 C29 74.9(12) . .
C24 C27 C28 C29 179.2(9) . .
C27 C28 C29 N2 -2.9(19) . .
N2 C30 C31 C27 2(2) . .
C31' C27 C31 C30 76(2) . .
C28 C27 C31 C30 5.9(18) . .
C28' C27 C31 C30 -49.7(16) . .
C24 C27 C31 C30 -179.1(11) . .
C31' C27 C28' C29' 16(2) . .
C31 C27 C28' C29' 47.9(19) . .
C28 C27 C28' C29' -68.6(17) . .
C24 C27 C28' C29' -178.3(14) . .
C27 C28' C29' N2 -3(3) . .
C31 C27 C31' C30' -81(2) . .
C28 C27 C31' C30' 40(2) . .
C28' C27 C31' C30' -17(3) . .
C24 C27 C31' C30' 178.8(18) . .
N2 C30' C31' C27 4(4) . .
C31' C30' N2 C30 74(3) . .
C31' C30' N2 C29 -46(3) . .
C31' C30' N2 C29' 10(3) . .
C31' C30' N2 Co1 178.2(19) . 6
C31 C30 N2 C30' -82(3) . .
C31 C30 N2 C29 -10.6(18) . .
C31 C30 N2 C29' 45.1(17) . .
C31 C30 N2 Co1 175.4(11) . 6
C28 C29 N2 C30' 45.3(18) . .
C28 C29 N2 C30 10.7(16) . .
C28 C29 N2 C29' -71.5(13) . .
C28 C29 N2 Co1 -174.8(10) . 6
C28' C29' N2 C30' -11(3) . .
C28' C29' N2 C30 -42.8(19) . .
C28' C29' N2 C29 71.6(17) . .
C28' C29' N2 Co1 -179.5(14) . 6
N3 C32 C33 C34 -0.5(7) . .
C32 C33 C34 C35 0.3(7) . .
C32 C33 C34 C34 -179.0(3) . 2_655
C33 C34 C35 C36 0.1(7) . .
C34 C34 C35 C36 179.5(3) 2_655 .
C34 C35 C36 N3 -0.4(8) . .
C23 C22 N1 C26 -1.3(9) . .
C23 C22 N1 Co1 -179.0(4) . .
C25 C26 N1 C22 0.5(9) . .
C25 C26 N1 Co1 178.2(5) . .
O1 Co1 N1 C22 -139.4(4) . .
O2 Co1 N1 C22 -26.4(4) 5 .
N2 Co1 N1 C22 137.2(19) 6_556 .
O5 Co1 N1 C22 66.9(4) . .
O6 Co1 N1 C22 126.3(4) . .
O1 Co1 N1 C26 43.0(5) . .
O2 Co1 N1 C26 156.0(5) 5 .
N2 Co1 N1 C26 -40(2) 6_556 .
O5 Co1 N1 C26 -110.6(5) . .
O6 Co1 N1 C26 -51.3(5) . .
C35 C36 N3 C32 0.2(7) . .
C35 C36 N3 Co2 -178.6(4) . .
C33 C32 N3 C36 0.2(7) . .
C33 C32 N3 Co2 179.0(4) . .
O3 Co2 N3 C36 -53.1(4) 7_565 .
O3 Co2 N3 C36 126.9(4) . .
O7 Co2 N3 C36 37.8(4) 7_565 .
O7 Co2 N3 C36 -142.2(4) . .
N3 Co2 N3 C36 -170.3(4) 7_565 .
O3 Co2 N3 C32 128.2(3) 7_565 .
O3 Co2 N3 C32 -51.8(3) . .
O7 Co2 N3 C32 -140.9(3) 7_565 .
O7 Co2 N3 C32 39.1(3) . .
N3 Co2 N3 C32 11.0(5) 7_565 .
C3 C4 N4 O9 161.0(9) . .
C5 C4 N4 O9 -17.0(14) . .
C3 C4 N4 O8 -30.3(12) . .
C5 C4 N4 O8 151.7(9) . .
C8 C13 N5 O10 36.7(10) . .
C12 C13 N5 O10 -145.9(7) . .
C8 C13 N5 O11 -145.0(7) . .
C12 C13 N5 O11 32.4(10) . .
C19 C18 N6 O12 0.1(12) . .
C17 C18 N6 O12 178.8(8) . .
C19 C18 N6 O13' -156.7(10) . .
C17 C18 N6 O13' 22.0(13) . .
C19 C18 N6 O13 136.0(11) . .
C17 C18 N6 O13 -45.4(12) . .
O2 C1 O1 Co1 82.8(7) . .
C2 C1 O1 Co1 -99.7(5) . .
O2 Co1 O1 C1 -95.9(5) 5 .
N1 Co1 O1 C1 0.8(5) . .
N2 Co1 O1 C1 176.2(5) 6_556 .
O5 Co1 O1 C1 88.1(6) . .
O6 Co1 O1 C1 89.5(5) . .
O1 C1 O2 Co1 -1.0(6) . 5
C2 C1 O2 Co1 -178.5(3) . 5
O4 C14 O3 Co2 -6.5(8) . .
C11 C14 O3 Co2 172.0(3) . .
O3 Co2 O3 C14 -12(42) 7_565 .
O7 Co2 O3 C14 175.6(4) 7_565 .
O7 Co2 O3 C14 -4.4(4) . .
N3 Co2 O3 C14 86.6(4) . .
N3 Co2 O3 C14 -93.4(4) 7_565 .
O6 C15 O5 Co1 -2.4(5) . .
C16 C15 O5 Co1 176.8(4) . .
O1 Co1 O5 C15 3.0(4) . .
O2 Co1 O5 C15 -173.3(3) 5 .
N1 Co1 O5 C15 91.6(3) . .
N2 Co1 O5 C15 -84.1(3) 6_556 .
O6 Co1 O5 C15 1.3(3) . .
O5 C15 O6 Co1 2.3(5) . .
C16 C15 O6 Co1 -176.9(4) . .
O1 Co1 O6 C15 179.4(3) . .
O2 Co1 O6 C15 10.3(4) 5 .
N1 Co1 O6 C15 -88.5(3) . .
N2 Co1 O6 C15 92.4(3) 6_556 .
O5 Co1 O6 C15 -1.3(3) . .
