#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:45:27 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180447 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/16/7211630.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_7211630
loop_
_publ_author_name
'Min, Tianyin'
'Zheng, Bo'
'Bai, Junfeng'
'Sun, Ran'
'Li, Yizhi'
'Zhang, Zhuxiu'
_publ_section_title
;
 Topology diversity and reversible crystal-to-amorphous transformation
 properties of 3D cobalt coordination polymers from a series of 1D rodlike
 dipyridyl-containing building blocks and a flexible tripodal acid with
 additional amide groups
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              70
_journal_paper_doi               10.1039/b911380k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C60 H60 Co3 N12 O24, 10(H2 O)'
_chemical_formula_sum            'C60 H80 Co3 N12 O34'
_chemical_formula_weight         1690.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.802(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.5018(6)
_cell_length_b                   22.2844(12)
_cell_length_c                   14.1872(8)
_cell_measurement_reflns_used    4739
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      2.12
_cell_volume                     3545.9(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18960
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1754
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0648
_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)+(0.07P)²+1.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1517
_reflns_number_gt                4436
_reflns_number_total             6876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911380k.txt
_cod_data_source_block           complex1
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7211630
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.2340(4) 0.87094(19) 0.7416(3) 0.0324(10) Uani 1 1 d .
C2 C 0.1140(4) 0.88000(19) 0.7270(3) 0.0333(10) Uani 1 1 d .
H2 H 0.0835 0.9186 0.7155 0.040 Uiso 1 1 calc R
C3 C 0.0362(4) 0.83212(18) 0.7291(3) 0.0300(9) Uani 1 1 d .
C4 C 0.0819(4) 0.77448(19) 0.7426(3) 0.0338(10) Uani 1 1 d .
H4 H 0.0310 0.7424 0.7453 0.041 Uiso 1 1 calc R
C5 C 0.2035(4) 0.76418(19) 0.7522(3) 0.0316(9) Uani 1 1 d .
C6 C 0.2788(4) 0.81350(19) 0.7511(3) 0.0322(9) Uani 1 1 d .
H6 H 0.3600 0.8073 0.7568 0.039 Uiso 1 1 calc R
C7 C 0.3202(4) 0.92272(19) 0.7492(3) 0.0319(9) Uani 1 1 d .
C8 C 0.3470(4) 1.0304(2) 0.7834(3) 0.0359(10) Uani 1 1 d .
H8A H 0.3098 1.0577 0.7323 0.043 Uiso 1 1 calc R
H8B H 0.4267 1.0218 0.7751 0.043 Uiso 1 1 calc R
C9 C 0.3560(4) 1.0612(2) 0.8803(3) 0.0354(10) Uani 1 1 d .
C10 C -0.0906(4) 0.84927(18) 0.7248(3) 0.0303(9) Uani 1 1 d .
C11 C -0.2894(4) 0.8201(2) 0.7313(4) 0.0414(11) Uani 1 1 d .
H11A H -0.3105 0.8600 0.7059 0.050 Uiso 1 1 calc R
H11B H -0.2947 0.8197 0.7986 0.050 Uiso 1 1 calc R
C12 C -0.3780(4) 0.77433(18) 0.6745(3) 0.0303(9) Uani 1 1 d .
C13 C 0.2477(4) 0.7011(2) 0.7674(3) 0.0334(10) Uani 1 1 d .
C14 C 0.3982(4) 0.62716(19) 0.7556(3) 0.0318(9) Uani 1 1 d .
H14A H 0.4614 0.6244 0.7204 0.038 Uiso 1 1 calc R
H14B H 0.3357 0.5996 0.7253 0.038 Uiso 1 1 calc R
C15 C 0.4472(4) 0.60646(19) 0.8584(3) 0.0309(9) Uani 1 1 d .
C16 C 0.7468(4) 0.5494(2) 0.9785(3) 0.0349(10) Uani 1 1 d .
H16 H 0.7043 0.5852 0.9667 0.042 Uiso 1 1 calc R
C17 C 0.8667(4) 0.5512(2) 0.9806(3) 0.0357(10) Uani 1 1 d .
H17 H 0.9019 0.5875 0.9702 0.043 Uiso 1 1 calc R
C18 C 0.9359(4) 0.5002(2) 0.9979(3) 0.0356(10) Uani 1 1 d .
C19 C 0.8747(4) 0.44850(19) 1.0124(3) 0.0309(9) Uani 1 1 d .
H19 H 0.9156 0.4123 1.0245 0.037 Uiso 1 1 calc R
C20 C 0.7532(4) 0.45034(19) 1.0090(3) 0.0314(9) Uani 1 1 d .
H20 H 0.7155 0.4147 1.0190 0.038 Uiso 1 1 calc R
C21 C 0.6431(4) 1.2368(2) 0.9923(3) 0.0338(10) Uani 1 1 d .
H21 H 0.6007 1.2726 0.9886 0.041 Uiso 1 1 calc R
C22 C 0.7631(4) 1.2394(2) 0.9934(3) 0.0354(10) Uani 1 1 d .
H22 H 0.7987 1.2766 0.9908 0.043 Uiso 1 1 calc R
C23 C 0.8320(4) 1.1881(2) 0.9983(3) 0.0378(10) Uani 1 1 d .
C24 C 0.7709(4) 1.1341(2) 1.0044(3) 0.0347(10) Uani 1 1 d .
H24 H 0.8115 1.0978 1.0096 0.042 Uiso 1 1 calc R
C25 C 0.6514(4) 1.1351(2) 1.0027(3) 0.0360(10) Uani 1 1 d .
H25 H 0.6137 1.0985 1.0061 0.043 Uiso 1 1 calc R
C26 C 0.9586(4) 1.1890(2) 0.9962(3) 0.0342(10) Uani 1 1 d .
C27 C 1.0318(4) 1.2372(2) 1.0202(3) 0.0342(10) Uani 1 1 d .
H27 H 1.0011 1.2727 1.0392 0.041 Uiso 1 1 calc R
C28 C 1.1499(4) 1.2344(2) 1.0168(3) 0.0336(10) Uani 1 1 d .
H28 H 1.1958 1.2689 1.0329 0.040 Uiso 1 1 calc R
C29 C 1.1323(4) 1.1403(2) 0.9674(3) 0.0357(10) Uani 1 1 d .
H29 H 1.1647 1.1058 0.9469 0.043 Uiso 1 1 calc R
C30 C 1.0141(4) 1.1395(2) 0.9692(3) 0.0355(10) Uani 1 1 d .
H30 H 0.9703 1.1046 0.9518 0.043 Uiso 1 1 calc R
Co1 Co 0.5000 0.5000 1.0000 0.0324(2) Uani 1 2 d S
Co2 Co 0.39535(5) 1.18313(3) 0.99168(4) 0.03151(17) Uani 1 1 d .
N1 N 0.2774(3) 0.97361(16) 0.7736(2) 0.0332(8) Uani 1 1 d .
H1A H 0.2587 0.9673 0.8311 0.040 Uiso 1 1 d R
N2 N -0.1687(3) 0.80669(16) 0.7248(2) 0.0329(8) Uani 1 1 d .
H2B H -0.1740 0.7862 0.6694 0.039 Uiso 1 1 d R
N3 N 0.3507(3) 0.68742(16) 0.7450(3) 0.0361(9) Uani 1 1 d .
H3A H 0.3900 0.7150 0.7234 0.043 Uiso 1 1 d R
N4 N 0.6870(3) 0.49991(16) 0.9922(3) 0.0359(9) Uani 1 1 d .
N5 N 0.5847(3) 1.18516(16) 0.9963(3) 0.0341(8) Uani 1 1 d .
N6 N 1.2028(3) 1.18614(16) 0.9923(3) 0.0345(8) Uani 1 1 d .
O1 O 0.4208(3) 0.91585(13) 0.7355(2) 0.0378(7) Uani 1 1 d .
O2 O 0.3510(3) 1.03044(13) 0.9522(2) 0.0357(7) Uani 1 1 d .
O3 O 0.3710(3) 1.11752(13) 0.8793(2) 0.0331(7) Uani 1 1 d .
O4 O -0.1163(3) 0.90157(13) 0.7272(2) 0.0396(8) Uani 1 1 d .
O5 O -0.3549(3) 0.75433(14) 0.5990(2) 0.0380(7) Uani 1 1 d .
O6 O -0.4682(3) 0.76298(12) 0.7062(2) 0.0318(7) Uani 1 1 d .
O7 O 0.1885(3) 0.66219(13) 0.8009(2) 0.0357(7) Uani 1 1 d .
O8 O 0.4788(3) 0.64486(13) 0.9241(2) 0.0348(7) Uani 1 1 d .
O9 O 0.4530(3) 0.55028(13) 0.8710(2) 0.0319(7) Uani 1 1 d .
O1W O 0.5317(3) 0.57814(13) 1.08411(19) 0.0321(7) Uani 1 1 d .
H1X H 0.4686 0.5968 1.0570 0.039 Uiso 1 1 d R
H1Y H 0.5147 0.5518 1.1223 0.039 Uiso 1 1 d R
O2W O 0.4236(3) 1.24745(13) 1.1027(2) 0.0335(7) Uani 1 1 d .
H2X H 0.4842 1.2686 1.1000 0.040 Uiso 1 1 d R
H2Y H 0.4351 1.2295 1.1568 0.040 Uiso 1 1 d R
O3W O 0.4137(3) 1.11211(14) 1.0917(2) 0.0403(8) Uani 1 1 d .
H3X H 0.3662 1.0874 1.0573 0.048 Uiso 1 1 d R
H3Y H 0.4577 1.0936 1.1388 0.048 Uiso 1 1 d R
O4W O 0.7308(3) 0.98638(13) 0.7637(2) 0.0338(7) Uani 1 1 d .
H4X H 0.7813 0.9584 0.7647 0.041 Uiso 1 1 d R
H4Y H 0.7290 1.0087 0.7148 0.041 Uiso 1 1 d R
O5W O 0.8106(3) 0.67734(13) 0.7752(2) 0.0381(7) Uani 1 1 d .
H5X H 0.8718 0.6939 0.7623 0.046 Uiso 1 1 d R
H5Y H 0.7474 0.6587 0.7288 0.046 Uiso 1 1 d R
O6W O 0.9835(3) 0.59582(14) 0.7776(2) 0.0402(8) Uani 1 1 d .
H6X H 0.9621 0.5592 0.7746 0.048 Uiso 1 1 d R
H6Y H 1.0154 0.6038 0.7305 0.048 Uiso 1 1 d R
O7W O 0.0497(3) 0.99414(13) 0.8421(2) 0.0373(7) Uani 1 1 d .
H7X H 0.0683 1.0138 0.8946 0.045 Uiso 1 1 d R
H7Y H -0.0138 0.9743 0.8409 0.045 Uiso 1 1 d R
O8W O 0.8455(3) 0.49824(13) 0.4486(2) 0.0360(7) Uani 1 1 d .
H8X H 0.8035 0.5244 0.4693 0.043 Uiso 1 1 d R
H8Y H 0.8093 0.4867 0.3926 0.043 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'
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
C2 C1 C6 119.8(4) . .
C2 C1 C7 121.6(4) . .
C6 C1 C7 118.6(4) . .
C1 C2 C3 121.0(4) . .
C1 C2 H2 119.5 . .
C3 C2 H2 119.5 . .
C4 C3 C2 119.1(4) . .
C4 C3 C10 125.4(4) . .
C2 C3 C10 115.3(4) . .
C3 C4 C5 120.5(4) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C4 C5 C6 118.6(4) . .
C4 C5 C13 118.1(4) . .
C6 C5 C13 123.2(4) . .
C1 C6 C5 120.8(4) . .
C1 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
O1 C7 N1 124.9(4) . .
O1 C7 C1 121.4(4) . .
N1 C7 C1 113.6(4) . .
N1 C8 C9 113.4(4) . .
N1 C8 H8A 108.9 . .
C9 C8 H8A 108.9 . .
N1 C8 H8B 108.9 . .
C9 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
O2 C9 O3 126.0(4) . .
O2 C9 C8 119.2(4) . .
O3 C9 C8 114.8(4) . .
O4 C10 N2 121.9(4) . .
O4 C10 C3 119.3(4) . .
N2 C10 C3 118.6(4) . .
N2 C11 C12 111.5(4) . .
N2 C11 H11A 109.3 . .
C12 C11 H11A 109.3 . .
N2 C11 H11B 109.3 . .
C12 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
O5 C12 O6 126.4(4) . .
O5 C12 C11 116.5(4) . .
O6 C12 C11 117.1(4) . .
O7 C13 N3 121.1(4) . .
O7 C13 C5 120.5(4) . .
N3 C13 C5 118.4(4) . .
N3 C14 C15 115.7(3) . .
N3 C14 H14A 108.3 . .
C15 C14 H14A 108.3 . .
N3 C14 H14B 108.3 . .
C15 C14 H14B 108.3 . .
H14A C14 H14B 107.4 . .
O8 C15 O9 124.8(4) . .
O8 C15 C14 119.4(4) . .
O9 C15 C14 115.8(4) . .
N4 C16 C17 124.6(4) . .
N4 C16 H16 117.7 . .
C17 C16 H16 117.7 . .
C16 C17 C18 121.2(4) . .
C16 C17 H17 119.4 . .
C18 C17 H17 119.4 . .
C17 C18 C19 114.8(4) . .
C17 C18 C18 123.4(5) . 3_767
C19 C18 C18 121.8(5) . 3_767
C20 C19 C18 120.6(4) . .
C20 C19 H19 119.7 . .
C18 C19 H19 119.7 . .
N4 C20 C19 124.2(4) . .
N4 C20 H20 117.9 . .
C19 C20 H20 117.9 . .
N5 C21 C22 123.0(4) . .
N5 C21 H21 118.5 . .
C22 C21 H21 118.5 . .
C21 C22 C23 121.9(4) . .
C21 C22 H22 119.0 . .
C23 C22 H22 119.0 . .
C22 C23 C24 114.9(4) . .
C22 C23 C26 123.4(4) . .
C24 C23 C26 121.7(4) . .
C25 C24 C23 119.9(4) . .
C25 C24 H24 120.0 . .
C23 C24 H24 120.0 . .
N5 C25 C24 124.7(4) . .
N5 C25 H25 117.6 . .
C24 C25 H25 117.6 . .
C27 C26 C30 113.8(4) . .
C27 C26 C23 124.7(4) . .
C30 C26 C23 121.5(4) . .
C26 C27 C28 121.3(4) . .
C26 C27 H27 119.3 . .
C28 C27 H27 119.3 . .
N6 C28 C27 124.2(4) . .
N6 C28 H28 117.9 . .
C27 C28 H28 117.9 . .
N6 C29 C30 124.5(4) . .
N6 C29 H29 117.7 . .
C30 C29 H29 117.7 . .
C29 C30 C26 121.5(4) . .
C29 C30 H30 119.2 . .
C26 C30 H30 119.2 . .
O1W Co1 O1W 180.00(9) . 3_667
O1W Co1 O9 88.21(11) . 3_667
O1W Co1 O9 91.79(11) 3_667 3_667
O1W Co1 O9 91.79(11) . .
O1W Co1 O9 88.21(11) 3_667 .
O9 Co1 O9 180.000(1) 3_667 .
O1W Co1 N4 91.11(13) . 3_667
O1W Co1 N4 88.89(13) 3_667 3_667
O9 Co1 N4 91.31(13) 3_667 3_667
O9 Co1 N4 88.69(13) . 3_667
O1W Co1 N4 88.89(13) . .
O1W Co1 N4 91.11(13) 3_667 .
O9 Co1 N4 88.69(13) 3_667 .
O9 Co1 N4 91.31(13) . .
N4 Co1 N4 180.0 3_667 .
O1W Co1 H1Y 23.6 . .
O1W Co1 H1Y 156.4 3_667 .
O9 Co1 H1Y 67.0 3_667 .
O9 Co1 H1Y 113.0 . .
N4 Co1 H1Y 81.6 3_667 .
N4 Co1 H1Y 98.4 . .
O5 Co2 O2W 85.28(12) 2_556 .
O5 Co2 O3W 171.58(13) 2_556 .
O2W Co2 O3W 91.82(12) . .
O5 Co2 O3 95.05(12) 2_556 .
O2W Co2 O3 178.67(12) . .
O3W Co2 O3 88.03(12) . .
O5 Co2 N5 95.22(14) 2_556 .
O2W Co2 N5 88.58(12) . .
O3W Co2 N5 92.61(13) . .
O3 Co2 N5 90.11(12) . .
O5 Co2 N6 83.67(13) 2_556 1_455
O2W Co2 N6 88.01(13) . 1_455
O3W Co2 N6 88.33(13) . 1_455
O3 Co2 N6 93.31(12) . 1_455
N5 Co2 N6 176.49(14) . 1_455
C7 N1 C8 122.3(4) . .
C7 N1 H1A 106.4 . .
C8 N1 H1A 106.3 . .
C10 N2 C11 121.5(4) . .
C10 N2 H2B 106.3 . .
C11 N2 H2B 106.3 . .
C13 N3 C14 121.8(4) . .
C13 N3 H3A 119.2 . .
C14 N3 H3A 119.0 . .
C20 N4 C16 114.7(4) . .
C20 N4 Co1 121.5(3) . .
C16 N4 Co1 123.5(3) . .
C21 N5 C25 115.5(4) . .
C21 N5 Co2 121.8(3) . .
C25 N5 Co2 122.7(3) . .
C29 N6 C28 114.6(4) . .
C29 N6 Co2 122.5(3) . 1_655
C28 N6 Co2 123.0(3) . 1_655
C9 O3 Co2 131.7(3) . .
C12 O5 Co2 139.8(3) . 2_546
C15 O9 Co1 130.1(3) . .
Co1 O1W H1X 97.2 . .
Co1 O1W H1Y 75.7 . .
H1X O1W H1Y 109.5 . .
Co2 O2W H2X 109.7 . .
Co2 O2W H2Y 108.9 . .
H2X O2W H2Y 109.8 . .
Co2 O3W H3X 98.3 . .
Co2 O3W H3Y 147.9 . .
H3X O3W H3Y 109.5 . .
H4X O4W H4Y 109.5 . .
H5X O5W H5Y 125.3 . .
H6X O6W H6Y 109.5 . .
H7X O7W H7Y 109.5 . .
H8X O8W H8Y 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.365(6) .
C1 C6 1.375(6) .
C1 C7 1.509(6) .
C2 C3 1.397(6) .
C2 H2 0.9300 .
C3 C4 1.385(6) .
C3 C10 1.496(6) .
C4 C5 1.394(6) .
C4 H4 0.9300 .
C5 C6 1.402(6) .
C5 C13 1.493(6) .
C6 H6 0.9300 .
C7 O1 1.225(5) .
C7 N1 1.313(5) .
C8 N1 1.487(5) .
C8 C9 1.518(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O2 1.241(5) .
C9 O3 1.268(5) .
C10 O4 1.205(5) .
C10 N2 1.307(5) .
C11 N2 1.442(6) .
C11 C12 1.537(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 O5 1.242(5) .
C12 O6 1.244(5) .
C13 O7 1.259(5) .
C13 N3 1.328(6) .
C14 N3 1.445(5) .
C14 C15 1.515(6) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O8 1.258(5) .
C15 O9 1.264(5) .
C16 N4 1.338(6) .
C16 C17 1.374(6) .
C16 H16 0.9300 .
C17 C18 1.377(6) .
C17 H17 0.9300 .
C18 C19 1.390(6) .
C18 C18 1.462(9) 3_767
C19 C20 1.389(6) .
C19 H19 0.9300 .
C20 N4 1.333(5) .
C20 H20 0.9300 .
C21 N5 1.341(6) .
C21 C22 1.378(6) .
C21 H21 0.9300 .
C22 C23 1.383(6) .
C22 H22 0.9300 .
C23 C24 1.407(6) .
C23 C26 1.463(6) .
C24 C25 1.368(6) .
C24 H24 0.9300 .
C25 N5 1.346(6) .
C25 H25 0.9300 .
C26 C27 1.361(6) .
C26 C30 1.370(6) .
C27 C28 1.371(6) .
C27 H27 0.9300 .
C28 N6 1.320(6) .
C28 H28 0.9300 .
C29 N6 1.303(5) .
C29 C30 1.366(6) .
C29 H29 0.9300 .
C30 H30 0.9300 .
Co1 O1W 2.097(3) .
Co1 O1W 2.097(3) 3_667
Co1 O9 2.111(3) 3_667
Co1 O9 2.111(3) .
Co1 N4 2.178(4) 3_667
Co1 N4 2.178(4) .
Co1 H1Y 2.0588 .
Co2 O5 2.031(3) 2_556
Co2 O2W 2.101(3) .
Co2 O3W 2.105(3) .
Co2 O3 2.135(3) .
Co2 N5 2.164(4) .
Co2 N6 2.218(4) 1_455
N1 H1A 0.8999 .
N2 H2B 0.9001 .
N3 H3A 0.8598 .
N6 Co2 2.218(4) 1_655
O5 Co2 2.031(3) 2_546
O1W H1X 0.8502 .
O1W H1Y 0.8500 .
O2W H2X 0.8498 .
O2W H2Y 0.8500 .
O3W H3X 0.8494 .
O3W H3Y 0.8499 .
O4W H4X 0.8499 .
O4W H4Y 0.8500 .
O5W H5X 0.8500 .
O5W H5Y 0.9600 .
O6W H6X 0.8501 .
O6W H6Y 0.8500 .
O7W H7X 0.8500 .
O7W H7Y 0.8501 .
O8W H8X 0.8499 .
O8W H8Y 0.8501 .
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
N1 H1A O2 0.90 2.29 2.791(4) 115 .
N1 H1A O7W 0.90 2.52 3.023(5) 116 .
N2 H2B O5 0.90 2.22 2.727(4) 116 .
N3 H3A O6 0.86 2.01 2.827(5) 158 1_655
O4W H4X O4 0.85 1.88 2.709(4) 163.0 1_655
O1W H1X O8 0.85 2.19 2.669(4) 115 .
O3W H3X O2 0.85 1.94 2.668(4) 144 .
O7W H7Y O4 0.85 2.40 3.029(4) 131 .
O1W H1Y O1 0.85 2.24 2.733(4) 117 4_576
O2W H2X O8 0.85 2.02 2.711(4) 138.0 3_677
O2W H2Y O6 0.85 1.90 2.656(4) 147 3_577
O3W H3Y O1 0.85 2.02 2.820(4) 157.0 3_677
O4W H4Y O9 0.85 2.37 2.891(4) 121 2_656
O7W H7X O8W 0.85 2.25 2.949(4) 139 2_656
O5W H5X N2 0.85 2.59 2.992(5) 110 1_655
O5W H5Y O3 0.96 2.03 2.986(4) 173 2_646
O6W H6X O7W 0.85 2.18 2.806(4) 130 2_646
O8W H8X O2 0.85 2.30 3.002(4) 140 2_646
O7W H7Y O8W 0.85 2.53 3.066(4) 122 4_476
O8W H8Y O4W 0.85 1.95 2.683(4) 144 4_575
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
C6 C1 C2 C3 5.1(6) . .
C7 C1 C2 C3 -174.0(4) . .
C1 C2 C3 C4 -2.5(6) . .
C1 C2 C3 C10 172.4(4) . .
C2 C3 C4 C5 -1.2(6) . .
C10 C3 C4 C5 -175.5(4) . .
C3 C4 C5 C6 2.0(6) . .
C3 C4 C5 C13 179.6(4) . .
C2 C1 C6 C5 -4.2(6) . .
C7 C1 C6 C5 175.0(4) . .
C4 C5 C6 C1 0.6(6) . .
C13 C5 C6 C1 -176.8(4) . .
C2 C1 C7 O1 -159.5(4) . .
C6 C1 C7 O1 21.4(6) . .
C2 C1 C7 N1 22.1(6) . .
C6 C1 C7 N1 -157.0(4) . .
N1 C8 C9 O2 27.9(6) . .
N1 C8 C9 O3 -153.7(4) . .
C4 C3 C10 O4 169.0(4) . .
C2 C3 C10 O4 -5.5(6) . .
C4 C3 C10 N2 -6.6(6) . .
C2 C3 C10 N2 178.9(4) . .
N2 C11 C12 O5 -34.7(5) . .
N2 C11 C12 O6 148.3(4) . .
C4 C5 C13 O7 -22.3(6) . .
C6 C5 C13 O7 155.1(4) . .
C4 C5 C13 N3 157.9(4) . .
C6 C5 C13 N3 -24.7(6) . .
N3 C14 C15 O8 -22.0(6) . .
N3 C14 C15 O9 158.1(4) . .
N4 C16 C17 C18 -0.1(7) . .
C16 C17 C18 C19 0.0(7) . .
C16 C17 C18 C18 -179.2(5) . 3_767
C17 C18 C19 C20 0.0(6) . .
C18 C18 C19 C20 179.3(5) 3_767 .
C18 C19 C20 N4 0.0(7) . .
N5 C21 C22 C23 0.3(7) . .
C21 C22 C23 C24 -1.5(6) . .
C21 C22 C23 C26 177.9(4) . .
C22 C23 C24 C25 1.7(6) . .
C26 C23 C24 C25 -177.7(4) . .
C23 C24 C25 N5 -0.7(7) . .
C22 C23 C26 C27 22.1(7) . .
C24 C23 C26 C27 -158.6(4) . .
C22 C23 C26 C30 -158.0(4) . .
C24 C23 C26 C30 21.3(7) . .
C30 C26 C27 C28 -0.2(7) . .
C23 C26 C27 C28 179.8(4) . .
C26 C27 C28 N6 -1.0(7) . .
N6 C29 C30 C26 1.6(8) . .
C27 C26 C30 C29 0.0(7) . .
C23 C26 C30 C29 180.0(4) . .
O1 C7 N1 C8 2.7(7) . .
C1 C7 N1 C8 -179.0(3) . .
C9 C8 N1 C7 -126.6(4) . .
O4 C10 N2 C11 -2.2(6) . .
C3 C10 N2 C11 173.3(4) . .
C12 C11 N2 C10 147.1(4) . .
O7 C13 N3 C14 1.6(6) . .
C5 C13 N3 C14 -178.6(4) . .
C15 C14 N3 C13 -72.7(5) . .
C19 C20 N4 C16 0.0(6) . .
C19 C20 N4 Co1 -174.9(3) . .
C17 C16 N4 C20 0.1(6) . .
C17 C16 N4 Co1 174.8(3) . .
O1W Co1 N4 C20 132.6(3) . .
O1W Co1 N4 C20 -47.4(3) 3_667 .
O9 Co1 N4 C20 44.4(3) 3_667 .
O9 Co1 N4 C20 -135.6(3) . .
O1W Co1 N4 C16 -41.7(3) . .
O1W Co1 N4 C16 138.3(3) 3_667 .
O9 Co1 N4 C16 -130.0(4) 3_667 .
O9 Co1 N4 C16 50.0(4) . .
C22 C21 N5 C25 0.7(6) . .
C22 C21 N5 Co2 -178.8(3) . .
C24 C25 N5 C21 -0.5(6) . .
C24 C25 N5 Co2 179.0(3) . .
O5 Co2 N5 C21 34.3(3) 2_556 .
O2W Co2 N5 C21 -50.8(3) . .
O3W Co2 N5 C21 -142.6(3) . .
O3 Co2 N5 C21 129.4(3) . .
O5 Co2 N5 C25 -145.2(3) 2_556 .
O2W Co2 N5 C25 129.7(3) . .
O3W Co2 N5 C25 38.0(3) . .
O3 Co2 N5 C25 -50.1(3) . .
C30 C29 N6 C28 -2.6(7) . .
C30 C29 N6 Co2 178.0(4) . 1_655
C27 C28 N6 C29 2.4(6) . .
C27 C28 N6 Co2 -178.3(3) . 1_655
O2 C9 O3 Co2 0.7(7) . .
C8 C9 O3 Co2 -177.6(3) . .
O5 Co2 O3 C9 -162.6(4) 2_556 .
O3W Co2 O3 C9 9.6(4) . .
N5 Co2 O3 C9 102.2(4) . .
N6 Co2 O3 C9 -78.6(4) 1_455 .
O6 C12 O5 Co2 -23.7(8) . 2_546
C11 C12 O5 Co2 159.7(3) . 2_546
O8 C15 O9 Co1 5.8(7) . .
C14 C15 O9 Co1 -174.3(3) . .
O1W Co1 O9 C15 -1.1(4) . .
O1W Co1 O9 C15 178.9(4) 3_667 .
N4 Co1 O9 C15 90.0(4) 3_667 .
N4 Co1 O9 C15 -90.0(4) . .
