#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:01:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180000 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/94/7029450.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_7029450
loop_
_publ_author_name
'Cui, Lin'
'Yang, Guo-Ping'
'Wu, Wei-Ping'
'Miao, Hui-Hui'
'Shi, Qi-Zhen'
'Wang, Yao-Yu'
_publ_section_title
;
 Solvents and auxiliary ligands co-regulate three antiferromagnetic Co(ii)
 MOFs based on a semi-rigid carboxylate ligand.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5823
_journal_page_last               5830
_journal_paper_doi               10.1039/c3dt53342e
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C78 H62 Co3 N8 O14'
_chemical_formula_weight         1512.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 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                 114.913(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.856(3)
_cell_length_b                   11.081(3)
_cell_length_c                   27.351(6)
_cell_measurement_reflns_used    1551
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.859
_cell_measurement_theta_min      2.465
_cell_volume                     3533.8(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruck 1000 CCD area detector'
_diffrn_measurement_method       '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  0.0947
_diffrn_reflns_av_sigmaI/netI    0.1443
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21559
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.8491
_exptl_absorpt_correction_T_min  0.8022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pink
_exptl_crystal_F_000             1558
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.225
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.0706
_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)+(0.0900P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.2246
_reflns_number_gt                4147
_reflns_number_total             8638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53342e.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7029450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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 1.0000 1.01659(10) 0.2500 0.0296(3) Uani 1 2 d S
Co2 Co 0.19783(6) 0.47236(6) 0.01437(3) 0.0220(2) Uani 1 1 d .
C1 C 0.7889(5) 1.0099(5) 0.2122(2) 0.0328(14) Uani 1 1 d .
C2 C 0.6590(5) 1.0089(5) 0.1927(2) 0.0338(14) Uani 1 1 d .
C3 C 0.6023(6) 1.1131(6) 0.1936(3) 0.057(2) Uani 1 1 d .
H3 H 0.6427 1.1850 0.2046 0.068 Uiso 1 1 calc R
C4 C 0.4831(7) 1.1112(7) 0.1778(4) 0.069(2) Uani 1 1 d .
H4 H 0.4437 1.1824 0.1765 0.082 Uiso 1 1 calc R
C5 C 0.4250(5) 1.0020(6) 0.1642(3) 0.0529(19) Uani 1 1 d .
H5 H 0.3468 0.9994 0.1553 0.063 Uiso 1 1 calc R
C6 C 0.4831(5) 0.8965(6) 0.1640(2) 0.0396(15) Uani 1 1 d .
C7 C 0.6014(5) 0.9009(5) 0.1785(2) 0.0350(14) Uani 1 1 d .
H7 H 0.6410 0.8306 0.1785 0.042 Uiso 1 1 calc R
C8 C 0.3182(5) 0.7695(6) 0.1420(2) 0.0360(14) Uani 1 1 d .
C9 C 0.2882(6) 0.7870(6) 0.1851(2) 0.0440(16) Uani 1 1 d .
H9 H 0.3428 0.8122 0.2185 0.053 Uiso 1 1 calc R
C10 C 0.1765(6) 0.7662(6) 0.1772(3) 0.0439(16) Uani 1 1 d .
H10 H 0.1538 0.7798 0.2049 0.053 Uiso 1 1 calc R
C11 C 0.1000(6) 0.7254(5) 0.1283(2) 0.0414(16) Uani 1 1 d .
H11 H 0.0250 0.7107 0.1233 0.050 Uiso 1 1 calc R
C12 C 0.1292(5) 0.7048(5) 0.0855(2) 0.0284(13) Uani 1 1 d .
C13 C 0.2385(5) 0.7294(5) 0.0915(2) 0.0268(12) Uani 1 1 d .
C14 C 0.0386(5) 0.6524(4) 0.0336(2) 0.0258(12) Uani 1 1 d .
C15 C 0.2829(5) 0.7168(5) 0.0478(2) 0.0287(12) Uani 1 1 d .
C16 C 0.3175(5) 0.4568(6) 0.1382(2) 0.0430(16) Uani 1 1 d .
H16 H 0.3798 0.4732 0.1303 0.052 Uiso 1 1 calc R
C17 C 0.3345(6) 0.4586(6) 0.1911(3) 0.0495(18) Uani 1 1 d .
H17 H 0.4067 0.4760 0.2180 0.059 Uiso 1 1 calc R
C18 C 0.2437(6) 0.4346(6) 0.2046(2) 0.0405(15) Uani 1 1 d .
C19 C 0.1429(5) 0.4059(6) 0.1626(2) 0.0436(16) Uani 1 1 d .
H19 H 0.0796 0.3862 0.1692 0.052 Uiso 1 1 calc R
C20 C 0.1333(6) 0.4055(5) 0.1108(2) 0.0410(16) Uani 1 1 d .
H20 H 0.0627 0.3842 0.0836 0.049 Uiso 1 1 calc R
C21 C 0.2584(7) 0.4485(8) 0.2619(3) 0.064(2) Uani 1 1 d .
H21A H 0.3105 0.3864 0.2837 0.077 Uiso 1 1 calc R
H21B H 0.2941 0.5260 0.2754 0.077 Uiso 1 1 calc R
C22 C 0.1507(8) 0.4408(9) 0.2691(3) 0.078(3) Uani 1 1 d .
H22A H 0.1166 0.3619 0.2573 0.094 Uiso 1 1 calc R
H22B H 0.0972 0.5007 0.2463 0.094 Uiso 1 1 calc R
C23 C 0.1678(6) 0.4606(8) 0.3270(3) 0.055(2) Uani 1 1 d .
C24 C 0.1696(6) 0.5746(7) 0.3480(3) 0.0535(19) Uani 1 1 d .
H24 H 0.1634 0.6419 0.3267 0.064 Uiso 1 1 calc R
C25 C 0.1806(5) 0.5904(6) 0.4002(3) 0.0420(16) Uani 1 1 d .
H25 H 0.1831 0.6683 0.4132 0.050 Uiso 1 1 calc R
C26 C 0.1888(5) 0.3853(6) 0.4138(2) 0.0406(15) Uani 1 1 d .
H26 H 0.1982 0.3198 0.4365 0.049 Uiso 1 1 calc R
C27 C 0.1767(6) 0.3644(7) 0.3621(3) 0.055(2) Uani 1 1 d .
H27 H 0.1743 0.2854 0.3502 0.067 Uiso 1 1 calc R
C28 C 0.4160(5) 0.3530(5) 0.0173(3) 0.0359(14) Uani 1 1 d .
H28 H 0.4337 0.4310 0.0107 0.043 Uiso 1 1 calc R
C29 C 0.4891(5) 0.2607(5) 0.0182(3) 0.0440(17) Uani 1 1 d .
H29 H 0.5542 0.2763 0.0124 0.053 Uiso 1 1 calc R
C30 C 0.4627(5) 0.1433(5) 0.0279(3) 0.0390(15) Uani 1 1 d .
C31 C 0.3685(5) 0.1259(5) 0.0385(2) 0.0347(14) Uani 1 1 d .
H31 H 0.3517 0.0494 0.0471 0.042 Uiso 1 1 calc R
C32 C 0.2976(5) 0.2240(5) 0.0362(2) 0.0355(15) Uani 1 1 d .
H32 H 0.2329 0.2106 0.0425 0.043 Uiso 1 1 calc R
C33 C 0.5346(5) 0.0369(6) 0.0258(3) 0.0447(16) Uani 1 1 d .
H33A H 0.5535 -0.0134 0.0574 0.054 Uiso 1 1 calc R
H33B H 0.6056 0.0651 0.0253 0.054 Uiso 1 1 calc R
C34 C 1.0817(8) 1.0787(7) 0.1606(3) 0.074(3) Uani 1 1 d .
H34 H 1.1461 1.1079 0.1896 0.089 Uiso 1 1 calc R
C35 C 1.0751(7) 1.0881(7) 0.1086(3) 0.067(2) Uani 1 1 d .
H35 H 1.1353 1.1239 0.1036 0.081 Uiso 1 1 calc R
C36 C 0.9824(6) 1.0460(5) 0.0646(2) 0.0390(15) Uani 1 1 d .
C37 C 0.9032(7) 0.9898(9) 0.0759(3) 0.078(3) Uani 1 1 d .
H37 H 0.8406 0.9550 0.0479 0.093 Uiso 1 1 calc R
C38 C 0.9113(6) 0.9819(8) 0.1271(3) 0.065(2) Uani 1 1 d .
H38 H 0.8532 0.9412 0.1321 0.078 Uiso 1 1 calc R
C39 C 0.9779(6) 1.0546(6) 0.0091(3) 0.0479(18) Uani 1 1 d .
H39A H 1.0222 1.1243 0.0078 0.058 Uiso 1 1 calc R
H39B H 0.8990 1.0684 -0.0162 0.058 Uiso 1 1 calc R
N1 N 0.2155(4) 0.4326(4) 0.09666(17) 0.0246(10) Uani 1 1 d .
N2 N 0.1877(4) 0.4962(4) 0.43259(18) 0.0307(11) Uani 1 1 d .
N3 N 0.3200(4) 0.3365(4) 0.02536(19) 0.0309(11) Uani 1 1 d .
N4 N 0.9948(4) 1.0274(5) 0.16965(19) 0.0365(12) Uani 1 1 d .
O1 O 0.8402(4) 1.1124(4) 0.22012(16) 0.0397(10) Uani 1 1 d .
O2 O 0.8448(3) 0.9134(4) 0.22026(16) 0.0371(10) Uani 1 1 d .
O3 O 0.4335(3) 0.7840(4) 0.15005(17) 0.0464(11) Uani 1 1 d .
O4 O 0.0749(3) 0.6057(3) 0.00117(14) 0.0270(9) Uani 1 1 d .
O5 O -0.0633(3) 0.6566(3) 0.02592(15) 0.0294(9) Uani 1 1 d .
O6 O 0.3175(3) 0.6103(3) 0.04128(15) 0.0297(9) Uani 1 1 d .
O7 O 0.2890(4) 0.8091(4) 0.02399(18) 0.0442(11) Uani 1 1 d .
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
O2 Co1 O2 115.4(2) . 2_755
O2 Co1 O1 61.96(16) . .
O2 Co1 O1 177.33(16) 2_755 .
O2 Co1 O1 177.34(16) . 2_755
O2 Co1 O1 61.96(16) 2_755 2_755
O1 Co1 O1 120.7(2) . 2_755
O2 Co1 N4 92.31(16) . 2_755
O2 Co1 N4 91.05(17) 2_755 2_755
O1 Co1 N4 88.55(17) . 2_755
O1 Co1 N4 88.33(17) 2_755 2_755
O2 Co1 N4 91.05(17) . .
O2 Co1 N4 92.31(16) 2_755 .
O1 Co1 N4 88.33(17) . .
O1 Co1 N4 88.55(17) 2_755 .
N4 Co1 N4 173.7(3) 2_755 .
O2 Co1 C1 30.59(16) . .
O2 Co1 C1 145.9(2) 2_755 .
O1 Co1 C1 31.43(16) . .
O1 Co1 C1 152.0(2) 2_755 .
N4 Co1 C1 89.14(18) 2_755 .
N4 Co1 C1 91.05(18) . .
O2 Co1 C1 145.9(2) . 2_755
O2 Co1 C1 30.59(16) 2_755 2_755
O1 Co1 C1 152.0(2) . 2_755
O1 Co1 C1 31.43(16) 2_755 2_755
N4 Co1 C1 91.05(18) 2_755 2_755
N4 Co1 C1 89.14(18) . 2_755
C1 Co1 C1 176.5(3) . 2_755
O6 Co2 O4 86.20(14) . .
O6 Co2 N3 94.57(17) . .
O4 Co2 N3 178.38(16) . .
O6 Co2 O5 170.81(15) . 3_565
O4 Co2 O5 89.70(14) . 3_565
N3 Co2 O5 89.34(16) . 3_565
O6 Co2 N1 92.46(15) . .
O4 Co2 N1 93.61(14) . .
N3 Co2 N1 87.78(16) . .
O5 Co2 N1 96.01(15) 3_565 .
O6 Co2 N2 87.82(15) . 4_565
O4 Co2 N2 89.77(15) . 4_565
N3 Co2 N2 88.84(17) . 4_565
O5 Co2 N2 83.94(16) 3_565 4_565
N1 Co2 N2 176.61(16) . 4_565
O2 C1 O1 120.6(5) . .
O2 C1 C2 121.1(5) . .
O1 C1 C2 118.3(5) . .
O2 C1 Co1 60.3(3) . .
O1 C1 Co1 60.4(3) . .
C2 C1 Co1 176.0(4) . .
C3 C2 C7 120.8(6) . .
C3 C2 C1 120.0(6) . .
C7 C2 C1 119.0(5) . .
C2 C3 C4 120.1(7) . .
C2 C3 H3 120.0 . .
C4 C3 H3 120.0 . .
C5 C4 C3 119.3(7) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C6 C5 C4 120.4(6) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
O3 C6 C5 125.2(6) . .
O3 C6 C7 115.4(5) . .
C5 C6 C7 119.4(6) . .
C2 C7 C6 120.1(6) . .
C2 C7 H7 120.0 . .
C6 C7 H7 120.0 . .
C13 C8 C9 121.9(5) . .
C13 C8 O3 118.3(5) . .
C9 C8 O3 119.7(5) . .
C10 C9 C8 118.9(5) . .
C10 C9 H9 120.6 . .
C8 C9 H9 120.6 . .
C11 C10 C9 118.9(6) . .
C11 C10 H10 120.6 . .
C9 C10 H10 120.6 . .
C10 C11 C12 122.9(6) . .
C10 C11 H11 118.6 . .
C12 C11 H11 118.6 . .
C13 C12 C11 119.5(5) . .
C13 C12 C14 122.1(4) . .
C11 C12 C14 118.3(5) . .
C12 C13 C8 117.9(5) . .
C12 C13 C15 126.1(5) . .
C8 C13 C15 116.0(5) . .
O5 C14 O4 124.7(5) . .
O5 C14 C12 119.1(4) . .
O4 C14 C12 116.3(5) . .
O7 C15 O6 125.3(5) . .
O7 C15 C13 117.7(5) . .
O6 C15 C13 116.9(5) . .
N1 C16 C17 123.8(6) . .
N1 C16 H16 118.1 . .
C17 C16 H16 118.1 . .
C16 C17 C18 119.9(6) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C19 C18 C17 115.5(6) . .
C19 C18 C21 124.1(6) . .
C17 C18 C21 120.3(6) . .
C18 C19 C20 120.9(6) . .
C18 C19 H19 119.6 . .
C20 C19 H19 119.6 . .
N1 C20 C19 125.1(6) . .
N1 C20 H20 117.4 . .
C19 C20 H20 117.4 . .
C22 C21 C18 114.7(6) . .
C22 C21 H21A 108.6 . .
C18 C21 H21A 108.6 . .
C22 C21 H21B 108.6 . .
C18 C21 H21B 108.6 . .
H21A C21 H21B 107.6 . .
C21 C22 C23 113.4(7) . .
C21 C22 H22A 108.9 . .
C23 C22 H22A 108.9 . .
C21 C22 H22B 108.9 . .
C23 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
C24 C23 C27 115.2(6) . .
C24 C23 C22 122.3(7) . .
C27 C23 C22 122.4(7) . .
C25 C24 C23 121.3(6) . .
C25 C24 H24 119.3 . .
C23 C24 H24 119.3 . .
N2 C25 C24 122.0(6) . .
N2 C25 H25 119.0 . .
C24 C25 H25 119.0 . .
N2 C26 C27 122.5(6) . .
N2 C26 H26 118.7 . .
C27 C26 H26 118.7 . .
C26 C27 C23 121.0(6) . .
C26 C27 H27 119.5 . .
C23 C27 H27 119.5 . .
N3 C28 C29 123.8(5) . .
N3 C28 H28 118.1 . .
C29 C28 H28 118.1 . .
C28 C29 C30 118.3(5) . .
C28 C29 H29 120.8 . .
C30 C29 H29 120.8 . .
C31 C30 C29 118.5(5) . .
C31 C30 C33 120.4(6) . .
C29 C30 C33 121.1(5) . .
C30 C31 C32 119.8(5) . .
C30 C31 H31 120.1 . .
C32 C31 H31 120.1 . .
N3 C32 C31 122.3(5) . .
N3 C32 H32 118.9 . .
C31 C32 H32 118.9 . .
C30 C33 C33 108.7(6) . 3_655
C30 C33 H33A 110.0 . .
C33 C33 H33A 110.0 3_655 .
C30 C33 H33B 110.0 . .
C33 C33 H33B 110.0 3_655 .
H33A C33 H33B 108.3 . .
N4 C34 C35 120.8(7) . .
N4 C34 H34 119.6 . .
C35 C34 H34 119.6 . .
C36 C35 C34 121.9(6) . .
C36 C35 H35 119.1 . .
C34 C35 H35 119.1 . .
C37 C36 C35 114.9(6) . .
C37 C36 C39 123.8(7) . .
C35 C36 C39 121.1(6) . .
C36 C37 C38 122.2(7) . .
C36 C37 H37 118.9 . .
C38 C37 H37 118.9 . .
N4 C38 C37 124.6(7) . .
N4 C38 H38 117.7 . .
C37 C38 H38 117.7 . .
C36 C39 C39 115.2(6) . 3_775
C36 C39 H39A 108.5 . .
C39 C39 H39A 108.5 3_775 .
C36 C39 H39B 108.5 . .
C39 C39 H39B 108.5 3_775 .
H39A C39 H39B 107.5 . .
C20 N1 C16 114.7(5) . .
C20 N1 Co2 126.9(4) . .
C16 N1 Co2 117.6(4) . .
C26 N2 C25 117.9(5) . .
C26 N2 Co2 122.0(4) . 4_566
C25 N2 Co2 120.2(4) . 4_566
C32 N3 C28 117.2(5) . .
C32 N3 Co2 118.7(4) . .
C28 N3 Co2 123.8(4) . .
C38 N4 C34 115.4(6) . .
C38 N4 Co1 122.9(4) . .
C34 N4 Co1 121.7(5) . .
C1 O1 Co1 88.1(3) . .
C1 O2 Co1 89.1(3) . .
C6 O3 C8 118.6(5) . .
C14 O4 Co2 129.9(3) . .
C14 O5 Co2 128.8(3) . 3_565
C15 O6 Co2 118.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.141(4) .
Co1 O2 2.141(4) 2_755
Co1 O1 2.145(4) .
Co1 O1 2.145(4) 2_755
Co1 N4 2.174(5) 2_755
Co1 N4 2.174(5) .
Co1 C1 2.464(6) .
Co1 C1 2.464(6) 2_755
Co2 O6 2.071(4) .
Co2 O4 2.081(3) .
Co2 N3 2.104(4) .
Co2 O5 2.154(4) 3_565
Co2 N1 2.209(4) .
Co2 N2 2.212(4) 4_565
C1 O2 1.254(7) .
C1 O1 1.286(6) .
C1 C2 1.525(8) .
C2 C3 1.371(9) .
C2 C7 1.375(8) .
C3 C4 1.406(10) .
C3 H3 0.9300 .
C4 C5 1.388(10) .
C4 H4 0.9300 .
C5 C6 1.388(9) .
C5 H5 0.9300 .
C6 O3 1.378(7) .
C6 C7 1.402(8) .
C7 H7 0.9300 .
C8 C13 1.402(7) .
C8 C9 1.400(8) .
C8 O3 1.413(6) .
C9 C10 1.379(8) .
C9 H9 0.9300 .
C10 C11 1.360(8) .
C10 H10 0.9300 .
C11 C12 1.393(7) .
C11 H11 0.9300 .
C12 C13 1.371(7) .
C12 C14 1.521(8) .
C13 C15 1.530(7) .
C14 O5 1.237(6) .
C14 O4 1.274(5) .
C15 O7 1.233(6) .
C15 O6 1.300(6) .
C16 N1 1.351(7) .
C16 C17 1.371(8) .
C16 H16 0.9300 .
C17 C18 1.390(9) .
C17 H17 0.9300 .
C18 C19 1.358(8) .
C18 C21 1.506(8) .
C19 C20 1.370(8) .
C19 H19 0.9300 .
C20 N1 1.305(7) .
C20 H20 0.9300 .
C21 C22 1.482(10) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.520(9) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.384(10) .
C23 C27 1.407(10) .
C24 C25 1.384(8) .
C24 H24 0.9300 .
C25 N2 1.346(7) .
C25 H25 0.9300 .
C26 N2 1.335(7) .
C26 C27 1.374(8) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 N3 1.355(7) .
C28 C29 1.383(8) .
C28 H28 0.9300 .
C29 C30 1.398(8) .
C29 H29 0.9300 .
C30 C31 1.373(8) .
C30 C33 1.514(7) .
C31 C32 1.404(7) .
C31 H31 0.9300 .
C32 N3 1.340(7) .
C32 H32 0.9300 .
C33 C33 1.546(12) 3_655
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 N4 1.366(8) .
C34 C35 1.393(9) .
C34 H34 0.9300 .
C35 C36 1.370(10) .
C35 H35 0.9300 .
C36 C37 1.335(10) .
C36 C39 1.497(8) .
C37 C38 1.363(10) .
C37 H37 0.9300 .
C38 N4 1.307(8) .
C38 H38 0.9300 .
C39 C39 1.508(11) 3_775
C39 H39A 0.9700 .
C39 H39B 0.9700 .
N2 Co2 2.212(4) 4_566
O5 Co2 2.154(4) 3_565
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
O2 Co1 C1 O2 -5.4(5) 2_755 .
O1 Co1 C1 O2 175.4(5) . .
O1 Co1 C1 O2 179.2(3) 2_755 .
N4 Co1 C1 O2 -96.0(3) 2_755 .
N4 Co1 C1 O2 90.3(3) . .
C1 Co1 C1 O2 -2.8(3) 2_755 .
O2 Co1 C1 O1 -175.4(5) . .
O2 Co1 C1 O1 179.2(3) 2_755 .
O1 Co1 C1 O1 3.8(6) 2_755 .
N4 Co1 C1 O1 88.6(3) 2_755 .
N4 Co1 C1 O1 -85.1(3) . .
C1 Co1 C1 O1 -178.2(3) 2_755 .
O2 Co1 C1 C2 112(6) . .
O2 Co1 C1 C2 107(6) 2_755 .
O1 Co1 C1 C2 -72(6) . .
O1 Co1 C1 C2 -69(6) 2_755 .
N4 Co1 C1 C2 16(6) 2_755 .
N4 Co1 C1 C2 -158(6) . .
C1 Co1 C1 C2 109(6) 2_755 .
O2 C1 C2 C3 168.1(6) . .
O1 C1 C2 C3 -12.2(8) . .
Co1 C1 C2 C3 58(6) . .
O2 C1 C2 C7 -6.6(8) . .
O1 C1 C2 C7 173.1(5) . .
Co1 C1 C2 C7 -117(6) . .
C7 C2 C3 C4 -2.6(10) . .
C1 C2 C3 C4 -177.2(6) . .
C2 C3 C4 C5 3.4(12) . .
C3 C4 C5 C6 -2.8(12) . .
C4 C5 C6 O3 -178.6(7) . .
C4 C5 C6 C7 1.2(10) . .
C3 C2 C7 C6 0.9(9) . .
C1 C2 C7 C6 175.6(5) . .
O3 C6 C7 C2 179.5(5) . .
C5 C6 C7 C2 -0.2(9) . .
C13 C8 C9 C10 -1.2(10) . .
O3 C8 C9 C10 -176.6(6) . .
C8 C9 C10 C11 2.2(10) . .
C9 C10 C11 C12 -0.7(10) . .
C10 C11 C12 C13 -1.9(9) . .
C10 C11 C12 C14 176.6(6) . .
C11 C12 C13 C8 2.9(8) . .
C14 C12 C13 C8 -175.6(5) . .
C11 C12 C13 C15 -177.3(5) . .
C14 C12 C13 C15 4.3(8) . .
C9 C8 C13 C12 -1.4(9) . .
O3 C8 C13 C12 174.1(5) . .
C9 C8 C13 C15 178.8(5) . .
O3 C8 C13 C15 -5.7(8) . .
C13 C12 C14 O5 -164.3(5) . .
C11 C12 C14 O5 17.2(7) . .
C13 C12 C14 O4 16.3(7) . .
C11 C12 C14 O4 -162.2(5) . .
C12 C13 C15 O7 99.5(7) . .
C8 C13 C15 O7 -80.7(7) . .
C12 C13 C15 O6 -84.4(7) . .
C8 C13 C15 O6 95.4(6) . .
N1 C16 C17 C18 0.1(11) . .
C16 C17 C18 C19 2.4(10) . .
C16 C17 C18 C21 -173.9(6) . .
C17 C18 C19 C20 -2.1(10) . .
C21 C18 C19 C20 174.0(7) . .
C18 C19 C20 N1 -0.7(11) . .
C19 C18 C21 C22 -6.0(11) . .
C17 C18 C21 C22 169.9(7) . .
C18 C21 C22 C23 -177.5(7) . .
C21 C22 C23 C24 85.3(10) . .
C21 C22 C23 C27 -98.2(9) . .
C27 C23 C24 C25 0.6(10) . .
C22 C23 C24 C25 177.3(7) . .
C23 C24 C25 N2 -1.3(10) . .
N2 C26 C27 C23 3.1(11) . .
C24 C23 C27 C26 -1.4(11) . .
C22 C23 C27 C26 -178.1(7) . .
N3 C28 C29 C30 0.1(10) . .
C28 C29 C30 C31 -2.9(10) . .
C28 C29 C30 C33 175.9(6) . .
C29 C30 C31 C32 3.8(10) . .
C33 C30 C31 C32 -175.1(6) . .
C30 C31 C32 N3 -1.8(10) . .
C31 C30 C33 C33 71.2(9) . 3_655
C29 C30 C33 C33 -107.6(8) . 3_655
N4 C34 C35 C36 -0.4(13) . .
C34 C35 C36 C37 -3.7(12) . .
C34 C35 C36 C39 -178.7(7) . .
C35 C36 C37 C38 3.8(12) . .
C39 C36 C37 C38 178.7(7) . .
C36 C37 C38 N4 0.2(15) . .
C37 C36 C39 C39 -82.1(11) . 3_775
C35 C36 C39 C39 92.5(10) . 3_775
C19 C20 N1 C16 3.1(9) . .
C19 C20 N1 Co2 -165.7(5) . .
C17 C16 N1 C20 -2.8(9) . .
C17 C16 N1 Co2 167.1(5) . .
O6 Co2 N1 C20 139.9(5) . .
O4 Co2 N1 C20 53.6(5) . .
N3 Co2 N1 C20 -125.6(5) . .
O5 Co2 N1 C20 -36.5(5) 3_565 .
N2 Co2 N1 C20 -125(3) 4_565 .
O6 Co2 N1 C16 -28.6(4) . .
O4 Co2 N1 C16 -114.9(4) . .
N3 Co2 N1 C16 65.9(4) . .
O5 Co2 N1 C16 155.0(4) 3_565 .
N2 Co2 N1 C16 66(3) 4_565 .
C27 C26 N2 C25 -3.7(9) . .
C27 C26 N2 Co2 176.6(5) . 4_566
C24 C25 N2 C26 2.8(9) . .
C24 C25 N2 Co2 -177.5(5) . 4_566
C31 C32 N3 C28 -1.0(9) . .
C31 C32 N3 Co2 173.1(4) . .
C29 C28 N3 C32 1.9(9) . .
C29 C28 N3 Co2 -171.9(5) . .
O6 Co2 N3 C32 151.1(4) . .
O4 Co2 N3 C32 -91(6) . .
O5 Co2 N3 C32 -37.2(4) 3_565 .
N1 Co2 N3 C32 58.9(4) . .
N2 Co2 N3 C32 -121.1(4) 4_565 .
O6 Co2 N3 C28 -35.2(5) . .
O4 Co2 N3 C28 83(6) . .
O5 Co2 N3 C28 136.5(5) 3_565 .
N1 Co2 N3 C28 -127.5(5) . .
N2 Co2 N3 C28 52.5(5) 4_565 .
C37 C38 N4 C34 -4.4(12) . .
C37 C38 N4 Co1 178.0(7) . .
C35 C34 N4 C38 4.3(11) . .
C35 C34 N4 Co1 -178.0(6) . .
O2 Co1 N4 C38 2.6(6) . .
O2 Co1 N4 C38 118.1(6) 2_755 .
O1 Co1 N4 C38 -59.3(6) . .
O1 Co1 N4 C38 179.9(6) 2_755 .
N4 Co1 N4 C38 -119.7(6) 2_755 .
C1 Co1 N4 C38 -28.0(6) . .
C1 Co1 N4 C38 148.5(6) 2_755 .
O2 Co1 N4 C34 -174.9(6) . .
O2 Co1 N4 C34 -59.4(6) 2_755 .
O1 Co1 N4 C34 123.2(6) . .
O1 Co1 N4 C34 2.5(6) 2_755 .
N4 Co1 N4 C34 62.8(6) 2_755 .
C1 Co1 N4 C34 154.5(6) . .
C1 Co1 N4 C34 -29.0(6) 2_755 .
O2 C1 O1 Co1 -4.7(5) . .
C2 C1 O1 Co1 175.6(4) . .
O2 Co1 O1 C1 2.7(3) . .
O2 Co1 O1 C1 -9(3) 2_755 .
O1 Co1 O1 C1 -177.9(3) 2_755 .
N4 Co1 O1 C1 -90.7(3) 2_755 .
N4 Co1 O1 C1 94.7(3) . .
C1 Co1 O1 C1 179.77(4) 2_755 .
O1 C1 O2 Co1 4.7(5) . .
C2 C1 O2 Co1 -175.6(4) . .
O2 Co1 O2 C1 176.7(3) 2_755 .
O1 Co1 O2 C1 -2.7(3) . .
O1 Co1 O2 C1 -172(3) 2_755 .
N4 Co1 O2 C1 84.4(3) 2_755 .
N4 Co1 O2 C1 -90.3(3) . .
C1 Co1 O2 C1 179.70(4) 2_755 .
C5 C6 O3 C8 -8.7(9) . .
C7 C6 O3 C8 171.6(5) . .
C13 C8 O3 C6 120.6(6) . .
C9 C8 O3 C6 -63.9(8) . .
O5 C14 O4 Co2 -125.2(5) . .
C12 C14 O4 Co2 54.2(6) . .
O6 Co2 O4 C14 -84.8(4) . .
N3 Co2 O4 C14 157(5) . .
O5 Co2 O4 C14 103.5(4) 3_565 .
N1 Co2 O4 C14 7.4(4) . .
N2 Co2 O4 C14 -172.6(4) 4_565 .
O4 C14 O5 Co2 34.0(7) . 3_565
C12 C14 O5 Co2 -145.4(4) . 3_565
O7 C15 O6 Co2 -119.5(5) . .
C13 C15 O6 Co2 64.8(6) . .
O4 Co2 O6 C15 9.0(4) . .
N3 Co2 O6 C15 -172.4(4) . .
O5 Co2 O6 C15 72.7(9) 3_565 .
N1 Co2 O6 C15 -84.4(4) . .
N2 Co2 O6 C15 99.0(4) 4_565 .
