#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:27:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180506 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/75/7217525.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_7217525
loop_
_publ_author_name
'Ding, Tao'
'Ren, Li-Di'
'Du, Xiao-Di'
'Quan, Li'
'Gao, Zi-Wei'
'Zhang, Wei-Qiang'
'Zheng, Chang-Zheng'
_publ_section_title
;
 Six new coordination polymers based on a tritopic pyridyldicarboxylate
 ligand: structural, magnetic and sorption properties
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              7790
_journal_paper_doi               10.1039/C4CE00890A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C44 H36 Co2 N4 O12'
_chemical_formula_weight         930.63
_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                96.548(4)
_cell_angle_beta                 99.122(4)
_cell_angle_gamma                113.712(4)
_cell_formula_units_Z            2
_cell_length_a                   9.690(3)
_cell_length_b                   11.998(4)
_cell_length_c                   19.891(7)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.0965
_cell_measurement_theta_min      2.545
_cell_volume                     2049.7(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29779
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.880
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             956
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1072P)²+0.8040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1576
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                6085
_reflns_number_total             7224
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216687
_cod_data_source_file            c4ce00890a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2049.6(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7217525
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.95426(4) 0.97026(3) 0.767270(17) 0.02187(15) Uani 1 1 d . . .
Co2 Co 0.51931(4) 1.01599(3) 0.726748(16) 0.02131(15) Uani 1 1 d . . .
N1 N 0.5502(3) 1.12756(19) 1.21289(11) 0.0250(5) Uani 1 1 d . . .
N2 N 0.9781(3) 0.88675(19) 0.29385(11) 0.0247(5) Uani 1 1 d . . .
O1 O 0.7288(2) 1.10760(17) 0.79715(9) 0.0281(4) Uani 1 1 d . . .
O2 O 0.8875(2) 1.0358(2) 0.84900(10) 0.0348(5) Uani 1 1 d . . .
O3 O 0.5758(2) 1.87069(16) 1.22628(10) 0.0292(4) Uani 1 1 d . . .
O4 O 0.4398(3) 1.79876(18) 1.30199(11) 0.0367(5) Uani 1 1 d . . .
O5 O 0.5875(2) 0.95292(19) 0.64484(10) 0.0345(5) Uani 1 1 d . . .
O6 O 0.7418(2) 0.87888(18) 0.69861(9) 0.0291(4) Uani 1 1 d . . .
O7 O 0.9517(2) 0.14356(16) 0.28041(10) 0.0291(4) Uani 1 1 d . . .
O8 O 1.0812(3) 0.21292(18) 0.20207(11) 0.0387(5) Uani 1 1 d . . .
C1 C 0.7926(3) 1.0825(2) 0.84947(13) 0.0239(5) Uani 1 1 d . . .
C2 C 0.7573(3) 1.1136(2) 0.91842(13) 0.0248(5) Uani 1 1 d . . .
C3 C 0.8096(4) 1.0767(3) 0.97736(15) 0.0345(7) Uani 1 1 d . . .
H3 H 0.8710 1.0341 0.9749 0.041 Uiso 1 1 calc R . .
C4 C 0.7713(4) 1.1027(3) 1.03975(14) 0.0345(7) Uani 1 1 d . . .
H4 H 0.8083 1.0781 1.0787 0.041 Uiso 1 1 calc R . .
C5 C 0.6785(3) 1.1648(2) 1.04460(13) 0.0249(5) Uani 1 1 d . . .
C6 C 0.6260(3) 1.2020(3) 0.98503(14) 0.0317(6) Uani 1 1 d . . .
H6 H 0.5642 1.2442 0.9874 0.038 Uiso 1 1 calc R . .
C7 C 0.6648(3) 1.1770(3) 0.92318(14) 0.0313(6) Uani 1 1 d . . .
H7 H 0.6290 1.2025 0.8843 0.038 Uiso 1 1 calc R . .
C8 C 0.6322(3) 1.1914(2) 1.11024(13) 0.0240(5) Uani 1 1 d . . .
C9 C 0.6008(3) 1.1086(2) 1.15554(13) 0.0241(5) Uani 1 1 d . . .
H9 H 0.6156 1.0371 1.1456 0.029 Uiso 1 1 calc R . .
C10 C 0.5335(3) 1.2325(2) 1.22841(14) 0.0279(6) Uani 1 1 d . . .
H10 H 0.4994 1.2457 1.2684 0.033 Uiso 1 1 calc R . .
C11 C 0.5645(3) 1.3225(2) 1.18767(14) 0.0263(6) Uani 1 1 d . . .
C12 C 0.6128(3) 1.2994(2) 1.12748(14) 0.0277(6) Uani 1 1 d . . .
H12 H 0.6324 1.3567 1.0983 0.033 Uiso 1 1 calc R . .
C13 C 0.5490(3) 1.4399(2) 1.20740(14) 0.0276(6) Uani 1 1 d . . .
C14 C 0.4635(7) 1.4533(4) 1.2524(2) 0.0763(16) Uani 1 1 d . . .
H14 H 0.4116 1.3869 1.2727 0.092 Uiso 1 1 calc R . .
C15 C 0.4513(7) 1.5638(4) 1.2692(3) 0.0825(18) Uani 1 1 d . . .
H15 H 0.3915 1.5698 1.3004 0.099 Uiso 1 1 calc R . .
C16 C 0.5251(3) 1.6639(2) 1.24091(14) 0.0261(6) Uani 1 1 d . . .
C17 C 0.6096(7) 1.6494(3) 1.1966(3) 0.0850(18) Uani 1 1 d . . .
H17 H 0.6596 1.7150 1.1755 0.102 Uiso 1 1 calc R . .
C18 C 0.6251(7) 1.5409(4) 1.1813(3) 0.0883(19) Uani 1 1 d . . .
H18 H 0.6898 1.5369 1.1521 0.106 Uiso 1 1 calc R . .
C19 C 0.5128(3) 1.7846(2) 1.25814(14) 0.0257(6) Uani 1 1 d . . .
C20 C 0.6829(3) 0.9064(2) 0.64529(13) 0.0246(5) Uani 1 1 d . . .
C21 C 0.7264(3) 0.8798(2) 0.57798(13) 0.0240(5) Uani 1 1 d . . .
C22 C 0.8138(3) 0.8120(3) 0.57384(14) 0.0309(6) Uani 1 1 d . . .
H22 H 0.8390 0.7795 0.6117 0.037 Uiso 1 1 calc R . .
C23 C 0.8630(3) 0.7927(3) 0.51420(14) 0.0299(6) Uani 1 1 d . . .
H23 H 0.9217 0.7477 0.5124 0.036 Uiso 1 1 calc R . .
C24 C 0.8263(3) 0.8396(2) 0.45632(13) 0.0234(5) Uani 1 1 d . . .
C25 C 0.7382(3) 0.9063(3) 0.46054(14) 0.0323(6) Uani 1 1 d . . .
H25 H 0.7116 0.9378 0.4224 0.039 Uiso 1 1 calc R . .
C26 C 0.6894(3) 0.9267(3) 0.52075(14) 0.0310(6) Uani 1 1 d . . .
H26 H 0.6313 0.9721 0.5227 0.037 Uiso 1 1 calc R . .
C27 C 0.9188(3) 0.9022(2) 0.34889(13) 0.0224(5) Uani 1 1 d . . .
H27 H 0.9011 0.9725 0.3579 0.027 Uiso 1 1 calc R . .
C28 C 0.8825(3) 0.8177(2) 0.39314(13) 0.0235(5) Uani 1 1 d . . .
C29 C 0.9040(3) 0.7110(2) 0.37650(14) 0.0277(6) Uani 1 1 d . . .
H29 H 0.8787 0.6515 0.4042 0.033 Uiso 1 1 calc R . .
C30 C 0.9629(3) 0.6917(2) 0.31889(14) 0.0262(6) Uani 1 1 d . A .
C31 C 1.0002(3) 0.7840(2) 0.27979(14) 0.0283(6) Uani 1 1 d . . .
H31 H 1.0425 0.7741 0.2420 0.034 Uiso 1 1 calc R . .
C32 C 0.9801(3) 0.5745(2) 0.29955(14) 0.0279(6) Uani 1 1 d . . .
C33 C 0.9840(12) 0.5011(11) 0.3505(5) 0.013(3) Uani 0.29(2) 1 d P A 1
H33A H 0.9824 0.5282 0.3960 0.016 Uiso 0.29(2) 1 calc PR A 1
C34 C 0.9904(14) 0.3877(13) 0.3314(6) 0.015(3) Uani 0.29(2) 1 d P A 1
H34A H 0.9872 0.3372 0.3638 0.018 Uiso 0.29(2) 1 calc PR A 1
C36 C 1.0000(13) 0.4203(13) 0.2185(7) 0.017(3) Uani 0.29(2) 1 d P A 1
H36A H 1.0059 0.3939 0.1737 0.020 Uiso 0.29(2) 1 calc PR A 1
C37 C 0.9904(16) 0.5314(15) 0.2341(8) 0.023(3) Uani 0.29(2) 1 d P A 1
H37A H 0.9908 0.5781 0.1999 0.028 Uiso 0.29(2) 1 calc PR A 1
C33' C 0.911(2) 0.4757(9) 0.3278(8) 0.085(5) Uani 0.71(2) 1 d P A 2
H33B H 0.8507 0.4813 0.3590 0.102 Uiso 0.71(2) 1 calc PR A 2
C34' C 0.9248(19) 0.3673(9) 0.3126(8) 0.083(4) Uani 0.71(2) 1 d P A 2
H34B H 0.8800 0.3039 0.3361 0.100 Uiso 0.71(2) 1 calc PR A 2
C36' C 1.072(2) 0.4499(10) 0.2335(7) 0.074(4) Uani 0.71(2) 1 d P A 2
H36B H 1.1277 0.4428 0.2006 0.089 Uiso 0.71(2) 1 calc PR A 2
C37' C 1.0592(19) 0.5598(10) 0.2511(6) 0.068(3) Uani 0.71(2) 1 d P A 2
H37B H 1.1059 0.6252 0.2293 0.081 Uiso 0.71(2) 1 calc PR A 2
C35 C 1.0012(3) 0.3496(2) 0.26491(14) 0.0266(6) Uani 1 1 d . . .
C38 C 1.0124(3) 0.2287(2) 0.24745(14) 0.0270(6) Uani 1 1 d . A .
O1W O 0.2950(2) 0.92217(18) 0.65862(10) 0.0327(4) Uani 1 1 d . . .
O2W O 1.1771(2) 1.05984(18) 0.83498(10) 0.0340(5) 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'
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
O2 Co1 O6 99.18(8) . .
O2 Co1 O2W 83.41(8) . .
O6 Co1 O2W 177.32(7) . .
O2 Co1 O7 152.12(8) . 2_766
O6 Co1 O7 93.31(8) . 2_766
O2W Co1 O7 84.06(8) . 2_766
O2 Co1 N2 107.42(9) . 2_776
O6 Co1 N2 90.00(8) . 2_776
O2W Co1 N2 89.87(8) . 2_776
O7 Co1 N2 97.34(8) 2_766 2_776
O2 Co1 O8 95.93(8) . 2_766
O6 Co1 O8 87.89(8) . 2_766
O2W Co1 O8 91.17(8) . 2_766
O7 Co1 O8 59.54(8) 2_766 2_766
N2 Co1 O8 156.59(8) 2_776 2_766
O5 Co2 O1 100.23(8) . .
O5 Co2 O3 151.27(8) . 2_687
O1 Co2 O3 92.62(8) . 2_687
O5 Co2 O1W 83.18(8) . .
O1 Co2 O1W 176.53(7) . .
O3 Co2 O1W 84.58(8) 2_687 .
O5 Co2 N1 108.09(9) . 2_677
O1 Co2 N1 89.84(8) . 2_677
O3 Co2 N1 97.44(8) 2_687 2_677
O1W Co2 N1 88.49(8) . 2_677
O5 Co2 O4 95.42(8) . 2_687
O1 Co2 O4 86.67(8) . 2_687
O3 Co2 O4 59.55(8) 2_687 2_687
O1W Co2 O4 93.66(8) . 2_687
N1 Co2 O4 156.47(8) 2_677 2_687
C10 N1 C9 118.6(2) . .
C10 N1 Co2 121.41(17) . 2_677
C9 N1 Co2 119.76(16) . 2_677
C31 N2 C27 118.6(2) . .
C31 N2 Co1 121.26(17) . 2_776
C27 N2 Co1 120.09(16) . 2_776
C1 O1 Co2 134.13(17) . .
C1 O2 Co1 129.43(18) . .
C19 O3 Co2 92.19(15) . 2_687
C19 O4 Co2 87.45(16) . 2_687
C20 O5 Co2 128.33(18) . .
C20 O6 Co1 131.60(17) . .
C38 O7 Co1 92.06(15) . 2_766
C38 O8 Co1 87.42(16) . 2_766
O1 C1 O2 124.6(2) . .
O1 C1 C2 118.2(2) . .
O2 C1 C2 117.2(2) . .
C3 C2 C7 118.7(2) . .
C3 C2 C1 121.7(2) . .
C7 C2 C1 119.5(2) . .
C4 C3 C2 120.8(2) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C5 C4 C3 120.7(3) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 118.3(2) . .
C4 C5 C8 122.1(2) . .
C6 C5 C8 119.6(2) . .
C7 C6 C5 121.0(2) . .
C7 C6 H6 119.5 . .
C5 C6 H6 119.5 . .
C6 C7 C2 120.5(2) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
C9 C8 C12 117.2(2) . .
C9 C8 C5 122.0(2) . .
C12 C8 C5 120.8(2) . .
N1 C9 C8 122.8(2) . .
N1 C9 H9 118.6 . .
C8 C9 H9 118.6 . .
N1 C10 C11 123.3(2) . .
N1 C10 H10 118.4 . .
C11 C10 H10 118.4 . .
C10 C11 C12 117.1(2) . .
C10 C11 C13 122.0(2) . .
C12 C11 C13 120.9(2) . .
C11 C12 C8 120.9(2) . .
C11 C12 H12 119.6 . .
C8 C12 H12 119.6 . .
C14 C13 C18 116.4(3) . .
C14 C13 C11 123.3(3) . .
C18 C13 C11 120.3(3) . .
C13 C14 C15 121.5(3) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C16 C15 C14 121.6(3) . .
C16 C15 H15 119.2 . .
C14 C15 H15 119.2 . .
C17 C16 C15 116.3(3) . .
C17 C16 C19 121.3(3) . .
C15 C16 C19 122.4(3) . .
C16 C17 C18 122.3(3) . .
C16 C17 H17 118.8 . .
C18 C17 H17 118.8 . .
C13 C18 C17 121.8(4) . .
C13 C18 H18 119.1 . .
C17 C18 H18 119.1 . .
O4 C19 O3 120.6(2) . .
O4 C19 C16 120.6(2) . .
O3 C19 C16 118.8(2) . .
O5 C20 O6 123.8(2) . .
O5 C20 C21 117.7(2) . .
O6 C20 C21 118.5(2) . .
C26 C21 C22 118.7(2) . .
C26 C21 C20 121.8(2) . .
C22 C21 C20 119.4(2) . .
C23 C22 C21 120.6(2) . .
C23 C22 H22 119.7 . .
C21 C22 H22 119.7 . .
C22 C23 C24 121.1(2) . .
C22 C23 H23 119.5 . .
C24 C23 H23 119.5 . .
C25 C24 C23 118.1(2) . .
C25 C24 C28 122.5(2) . .
C23 C24 C28 119.5(2) . .
C26 C25 C24 121.0(2) . .
C26 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
C21 C26 C25 120.6(2) . .
C21 C26 H26 119.7 . .
C25 C26 H26 119.7 . .
N2 C27 C28 123.0(2) . .
N2 C27 H27 118.5 . .
C28 C27 H27 118.5 . .
C29 C28 C27 117.0(2) . .
C29 C28 C24 120.5(2) . .
C27 C28 C24 122.5(2) . .
C28 C29 C30 121.0(2) . .
C28 C29 H29 119.5 . .
C30 C29 H29 119.5 . .
C31 C30 C29 117.0(2) . .
C31 C30 C32 122.0(2) . .
C29 C30 C32 120.9(2) . .
N2 C31 C30 123.2(2) . .
N2 C31 H31 118.4 . .
C30 C31 H31 118.4 . .
C33' C32 C37' 116.6(5) . .
C33' C32 C37 107.8(8) . .
C37' C32 C37 26.5(6) . .
C33' C32 C33 29.3(7) . .
C37' C32 C33 111.6(6) . .
C37 C32 C33 117.2(8) . .
C33' C32 C30 120.5(4) . .
C37' C32 C30 122.8(4) . .
C37 C32 C30 123.8(7) . .
C33 C32 C30 119.1(5) . .
C34 C33 C32 119.2(9) . .
C34 C33 H33A 120.4 . .
C32 C33 H33A 120.4 . .
C35 C34 C33 120.9(10) . .
C35 C34 H34A 119.5 . .
C33 C34 H34A 119.5 . .
C35 C36 C37 122.5(12) . .
C35 C36 H36A 118.8 . .
C37 C36 H36A 118.8 . .
C36 C37 C32 121.3(13) . .
C36 C37 H37A 119.4 . .
C32 C37 H37A 119.4 . .
C32 C33' C34' 122.7(7) . .
C32 C33' H33B 118.6 . .
C34' C33' H33B 118.6 . .
C35 C34' C33' 122.0(7) . .
C35 C34' H34B 119.0 . .
C33' C34' H34B 119.0 . .
C37' C36' C35 120.3(6) . .
C37' C36' H36B 119.8 . .
C35 C36' H36B 119.8 . .
C32 C37' C36' 121.7(7) . .
C32 C37' H37B 119.1 . .
C36' C37' H37B 119.1 . .
C36 C35 C34' 110.1(7) . .
C36 C35 C34 118.9(8) . .
C34' C35 C34 26.2(7) . .
C36 C35 C36' 27.1(6) . .
C34' C35 C36' 116.5(5) . .
C34 C35 C36' 112.0(7) . .
C36 C35 C38 122.1(6) . .
C34' C35 C38 121.5(4) . .
C34 C35 C38 119.0(6) . .
C36' C35 C38 122.1(4) . .
O8 C38 O7 120.7(2) . .
O8 C38 C35 120.6(2) . .
O7 C38 C35 118.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.0323(19) .
Co1 O6 2.063(2) .
Co1 O2W 2.125(2) .
Co1 O7 2.1384(18) 2_766
Co1 N2 2.162(2) 2_776
Co1 O8 2.255(2) 2_766
Co2 O5 2.0315(19) .
Co2 O1 2.060(2) .
Co2 O3 2.1359(18) 2_687
Co2 O1W 2.139(2) .
Co2 N1 2.158(2) 2_677
Co2 O4 2.253(2) 2_687
N1 C10 1.341(3) .
N1 C9 1.342(3) .
N1 Co2 2.158(2) 2_677
N2 C31 1.340(3) .
N2 C27 1.342(3) .
N2 Co1 2.162(2) 2_776
O1 C1 1.254(3) .
O2 C1 1.255(3) .
O3 C19 1.267(3) .
O3 Co2 2.1359(18) 2_687
O4 C19 1.244(3) .
O4 Co2 2.253(2) 2_687
O5 C20 1.257(3) .
O6 C20 1.265(3) .
O7 C38 1.269(3) .
O7 Co1 2.1384(18) 2_766
O8 C38 1.244(3) .
O8 Co1 2.255(2) 2_766
C1 C2 1.508(3) .
C2 C3 1.393(4) .
C2 C7 1.396(4) .
C3 C4 1.388(4) .
C3 H3 0.9300 .
C4 C5 1.388(4) .
C4 H4 0.9300 .
C5 C6 1.405(4) .
C5 C8 1.488(3) .
C6 C7 1.378(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.393(4) .
C8 C12 1.395(4) .
C9 H9 0.9300 .
C10 C11 1.389(4) .
C10 H10 0.9300 .
C11 C12 1.391(4) .
C11 C13 1.491(3) .
C12 H12 0.9300 .
C13 C14 1.351(5) .
C13 C18 1.353(5) .
C14 C15 1.385(5) .
C14 H14 0.9300 .
C15 C16 1.364(5) .
C15 H15 0.9300 .
C16 C17 1.335(5) .
C16 C19 1.506(3) .
C17 C18 1.376(5) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C20 C21 1.504(3) .
C21 C26 1.385(4) .
C21 C22 1.395(4) .
C22 C23 1.376(4) .
C22 H22 0.9300 .
C23 C24 1.396(4) .
C23 H23 0.9300 .
C24 C25 1.391(4) .
C24 C28 1.484(3) .
C25 C26 1.387(4) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 C28 1.393(4) .
C27 H27 0.9300 .
C28 C29 1.389(4) .
C29 C30 1.395(4) .
C29 H29 0.9300 .
C30 C31 1.388(4) .
C30 C32 1.496(3) .
C31 H31 0.9300 .
C32 C33' 1.343(8) .
C32 C37' 1.360(9) .
C32 C37 1.378(17) .
C32 C33 1.422(11) .
C33 C34 1.399(19) .
C33 H33A 0.9300 .
C34 C35 1.383(14) .
C34 H34A 0.9300 .
C36 C35 1.324(15) .
C36 C37 1.38(2) .
C36 H36A 0.9300 .
C37 H37A 0.9300 .
C33' C34' 1.366(11) .
C33' H33B 0.9300 .
C34' C35 1.340(9) .
C34' H34B 0.9300 .
C36' C37' 1.383(10) .
C36' C35 1.397(9) .
C36' H36B 0.9300 .
C37' H37B 0.9300 .
C35 C38 1.503(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
O5 Co2 O1 C1 -102.6(2) .
O3 Co2 O1 C1 103.2(2) 2_687
O1W Co2 O1 C1 67.0(12) .
N1 Co2 O1 C1 5.8(2) 2_677
O4 Co2 O1 C1 162.5(2) 2_687
O6 Co1 O2 C1 -41.5(2) .
O2W Co1 O2 C1 139.2(2) .
O7 Co1 O2 C1 -157.0(2) 2_766
N2 Co1 O2 C1 51.4(2) 2_776
O8 Co1 O2 C1 -130.3(2) 2_766
O1 Co2 O5 C20 41.9(2) .
O3 Co2 O5 C20 157.1(2) 2_687
O1W Co2 O5 C20 -137.5(2) .
N1 Co2 O5 C20 -51.3(2) 2_677
O4 Co2 O5 C20 129.5(2) 2_687
O2 Co1 O6 C20 104.8(2) .
O2W Co1 O6 C20 -90.1(15) .
O7 Co1 O6 C20 -100.2(2) 2_766
N2 Co1 O6 C20 -2.9(2) 2_776
O8 Co1 O6 C20 -159.5(2) 2_766
Co2 O1 C1 O2 95.9(3) .
Co2 O1 C1 C2 -86.0(3) .
Co1 O2 C1 O1 -6.6(4) .
Co1 O2 C1 C2 175.26(17) .
O1 C1 C2 C3 172.9(3) .
O2 C1 C2 C3 -8.9(4) .
O1 C1 C2 C7 -4.6(4) .
O2 C1 C2 C7 173.6(2) .
C7 C2 C3 C4 -0.3(4) .
C1 C2 C3 C4 -177.8(3) .
C2 C3 C4 C5 0.7(5) .
C3 C4 C5 C6 -0.8(4) .
C3 C4 C5 C8 178.5(3) .
C4 C5 C6 C7 0.4(4) .
C8 C5 C6 C7 -178.9(3) .
C5 C6 C7 C2 0.1(5) .
C3 C2 C7 C6 -0.1(4) .
C1 C2 C7 C6 177.4(3) .
C4 C5 C8 C9 -35.9(4) .
C6 C5 C8 C9 143.3(3) .
C4 C5 C8 C12 146.5(3) .
C6 C5 C8 C12 -34.2(4) .
C10 N1 C9 C8 -2.1(4) .
Co2 N1 C9 C8 173.1(2) 2_677
C12 C8 C9 N1 1.6(4) .
C5 C8 C9 N1 -176.0(2) .
C9 N1 C10 C11 0.7(4) .
Co2 N1 C10 C11 -174.4(2) 2_677
N1 C10 C11 C12 1.0(4) .
N1 C10 C11 C13 -178.3(3) .
C10 C11 C12 C8 -1.4(4) .
C13 C11 C12 C8 177.9(3) .
C9 C8 C12 C11 0.2(4) .
C5 C8 C12 C11 177.8(3) .
C10 C11 C13 C14 -20.1(5) .
C12 C11 C13 C14 160.6(4) .
C10 C11 C13 C18 158.3(4) .
C12 C11 C13 C18 -21.0(5) .
C18 C13 C14 C15 1.8(8) .
C11 C13 C14 C15 -179.7(5) .
C13 C14 C15 C16 0.0(9) .
C14 C15 C16 C17 -0.2(8) .
C14 C15 C16 C19 179.7(5) .
C15 C16 C17 C18 -1.5(8) .
C19 C16 C17 C18 178.6(5) .
C14 C13 C18 C17 -3.5(8) .
C11 C13 C18 C17 177.9(5) .
C16 C17 C18 C13 3.5(10) .
Co2 O4 C19 O3 4.4(3) 2_687
Co2 O4 C19 C16 -174.3(2) 2_687
Co2 O3 C19 O4 -4.7(3) 2_687
Co2 O3 C19 C16 174.1(2) 2_687
C17 C16 C19 O4 -176.5(4) .
C15 C16 C19 O4 3.6(5) .
C17 C16 C19 O3 4.7(5) .
C15 C16 C19 O3 -175.2(4) .
Co2 O5 C20 O6 7.9(4) .
Co2 O5 C20 C21 -173.39(17) .
Co1 O6 C20 O5 -100.1(3) .
Co1 O6 C20 C21 81.2(3) .
O5 C20 C21 C26 12.9(4) .
O6 C20 C21 C26 -168.3(3) .
O5 C20 C21 C22 -170.7(2) .
O6 C20 C21 C22 8.1(4) .
C26 C21 C22 C23 0.4(4) .
C20 C21 C22 C23 -176.1(2) .
C21 C22 C23 C24 -0.4(4) .
C22 C23 C24 C25 -0.1(4) .
C22 C23 C24 C28 179.6(3) .
C23 C24 C25 C26 0.6(4) .
C28 C24 C25 C26 -179.1(3) .
C22 C21 C26 C25 0.1(4) .
C20 C21 C26 C25 176.5(3) .
C24 C25 C26 C21 -0.6(5) .
C31 N2 C27 C28 1.6(4) .
Co1 N2 C27 C28 -175.6(2) 2_776
N2 C27 C28 C29 -2.7(4) .
N2 C27 C28 C24 176.1(2) .
C25 C24 C28 C29 -149.9(3) .
C23 C24 C28 C29 30.4(4) .
C25 C24 C28 C27 31.4(4) .
C23 C24 C28 C27 -148.3(3) .
C27 C28 C29 C30 1.5(4) .
C24 C28 C29 C30 -177.3(2) .
C28 C29 C30 C31 0.6(4) .
C28 C29 C30 C32 -177.6(3) .
C27 N2 C31 C30 0.8(4) .
Co1 N2 C31 C30 178.0(2) 2_776
C29 C30 C31 N2 -1.9(4) .
C32 C30 C31 N2 176.3(3) .
C31 C30 C32 C33' -164.3(11) .
C29 C30 C32 C33' 13.9(11) .
C31 C30 C32 C37' 12.7(10) .
C29 C30 C32 C37' -169.1(9) .
C31 C30 C32 C37 -19.1(8) .
C29 C30 C32 C37 159.0(7) .
C31 C30 C32 C33 161.9(5) .
C29 C30 C32 C33 -20.0(6) .
C33' C32 C33 C34 74.7(13) .
C37' C32 C33 C34 -31.5(11) .
C37 C32 C33 C34 -3.0(11) .
C30 C32 C33 C34 176.0(7) .
C32 C33 C34 C35 3.5(13) .
C35 C36 C37 C32 -0.5(15) .
C33' C32 C37 C36 -28.5(13) .
C37' C32 C37 C36 86(2) .
C33 C32 C37 C36 1.6(13) .
C30 C32 C37 C36 -177.4(7) .
C37' C32 C33' C34' 3.8(13) .
C37 C32 C33' C34' 30.9(14) .
C33 C32 C33' C34' -83.2(17) .
C30 C32 C33' C34' -179.0(8) .
C32 C33' C34' C35 -4.3(16) .
C33' C32 C37' C36' -2.1(13) .
C37 C32 C37' C36' -78(2) .
C33 C32 C37' C36' 29.6(12) .
C30 C32 C37' C36' -179.2(7) .
C35 C36' C37' C32 0.8(15) .
C37 C36 C35 C34' 28.0(12) .
C37 C36 C35 C34 0.9(12) .
C37 C36 C35 C36' -81.1(18) .
C37 C36 C35 C38 -179.7(8) .
C33' C34' C35 C36 -26.0(13) .
C33' C34' C35 C34 89(2) .
C33' C34' C35 C36' 2.7(13) .
C33' C34' C35 C38 -178.5(8) .
C33 C34 C35 C36 -2.4(12) .
C33 C34 C35 C34' -78.7(18) .
C33 C34 C35 C36' 26.7(12) .
C33 C34 C35 C38 178.2(7) .
C37' C36' C35 C36 81.4(19) .
C37' C36' C35 C34' -1.0(12) .
C37' C36' C35 C34 -29.4(12) .
C37' C36' C35 C38 -179.8(7) .
Co1 O8 C38 O7 -5.5(3) 2_766
Co1 O8 C38 C35 173.8(2) 2_766
Co1 O7 C38 O8 5.8(3) 2_766
Co1 O7 C38 C35 -173.5(2) 2_766
C36 C35 C38 O8 29.4(7) .
C34' C35 C38 O8 178.6(10) .
C34 C35 C38 O8 -151.2(6) .
C36' C35 C38 O8 -2.7(10) .
C36 C35 C38 O7 -151.3(6) .
C34' C35 C38 O7 -2.1(10) .
C34 C35 C38 O7 28.1(7) .
C36' C35 C38 O7 176.6(9) .
