#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:47:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179864 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/60/7016070.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_7016070
loop_
_publ_author_name
'Zhang, Jian-Yong'
'Ma, Yu'
'Cheng, Ai-Ling'
'Yue, Qi'
'Sun, Qian'
'Gao, En-Qing'
_publ_section_title
;
 Synthesis, structures, and magnetic properties of transition metal
 compounds with 2,2'-dinitrobiphenyl-4,4'-dicarboxylate and
 N,N'-chelating ligands.
;
_journal_issue                   27
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7219
_journal_page_last               7227
_journal_paper_doi               10.1039/c1dt10158g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C32 H22 Co N4 O10'
_chemical_formula_weight         681.47
_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                 91.8300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.0233(3)
_cell_length_b                   29.1407(9)
_cell_length_c                   11.0744(3)
_cell_measurement_reflns_used    9896
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.26
_cell_volume                     2910.48(15)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            35942
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  0.8906
_exptl_absorpt_correction_T_min  0.8268
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1396
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         5717
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0505
_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)+(0.0803P)²+3.8507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                4684
_reflns_number_total             5717
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10158g.txt
_cod_data_source_block           5
_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      'P2(1)/c '
_cod_database_code               7016070
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3458(4) 0.60969(10) 0.6577(3) 0.0366(7) Uani 1 1 d . . .
C2 C 0.4531(4) 0.63740(10) 0.5879(3) 0.0366(7) Uani 1 1 d . . .
C3 C 0.5964(4) 0.64411(13) 0.6334(4) 0.0476(9) Uani 1 1 d . . .
H3A H 0.6294 0.6284 0.7023 0.057 Uiso 1 1 calc R . .
C4 C 0.6905(4) 0.67413(13) 0.5766(4) 0.0497(9) Uani 1 1 d . . .
H4A H 0.7857 0.6789 0.6090 0.060 Uiso 1 1 calc R . .
C5 C 0.6456(4) 0.69719(10) 0.4723(3) 0.0393(8) Uani 1 1 d . . .
C6 C 0.5045(4) 0.68796(11) 0.4239(3) 0.0378(7) Uani 1 1 d . . .
C7 C 0.4081(4) 0.65900(11) 0.4817(3) 0.0384(7) Uani 1 1 d . . .
H7A H 0.3131 0.6541 0.4493 0.046 Uiso 1 1 calc R . .
C8 C 0.7436(4) 0.73505(11) 0.4303(3) 0.0394(8) Uani 1 1 d . . .
C9 C 0.7129(5) 0.77831(12) 0.4743(4) 0.0553(11) Uani 1 1 d . . .
H9A H 0.6290 0.7827 0.5196 0.066 Uiso 1 1 calc R . .
C10 C 0.8048(4) 0.81514(12) 0.4522(4) 0.0527(10) Uani 1 1 d . . .
H10A H 0.7799 0.8442 0.4795 0.063 Uiso 1 1 calc R . .
C11 C 0.9328(4) 0.80897(10) 0.3898(3) 0.0355(7) Uani 1 1 d . . .
C12 C 0.9647(4) 0.76624(11) 0.3423(3) 0.0389(8) Uani 1 1 d . . .
H12A H 1.0497 0.7618 0.2985 0.047 Uiso 1 1 calc R . .
C13 C 0.8682(4) 0.73026(11) 0.3610(3) 0.0399(8) Uani 1 1 d . . .
C14 C 1.0353(4) 0.84855(10) 0.3714(3) 0.0340(7) Uani 1 1 d . . .
C15 C -0.0436(3) 0.51314(11) 0.6859(3) 0.0336(7) Uani 1 1 d . . .
C16 C -0.0829(4) 0.54871(13) 0.6055(3) 0.0432(8) Uani 1 1 d . . .
H16A H -0.0326 0.5765 0.6094 0.052 Uiso 1 1 calc R . .
C17 C -0.1948(4) 0.54238(17) 0.5216(4) 0.0566(10) Uani 1 1 d . . .
H17A H -0.2218 0.5662 0.4694 0.068 Uiso 1 1 calc R . .
C18 C -0.2700(5) 0.50014(18) 0.5134(4) 0.0617(12) Uani 1 1 d . . .
H18A H -0.3464 0.4964 0.4559 0.074 Uiso 1 1 calc R . .
C19 C -0.2332(4) 0.46508(16) 0.5874(3) 0.0541(10) Uani 1 1 d . . .
H19A H -0.2835 0.4373 0.5801 0.065 Uiso 1 1 calc R . .
C20 C -0.1185(4) 0.47021(12) 0.6760(3) 0.0398(8) Uani 1 1 d . . .
C21 C -0.0776(4) 0.43538(12) 0.7578(4) 0.0445(8) Uani 1 1 d . . .
H21A H -0.1222 0.4067 0.7513 0.053 Uiso 1 1 calc R . .
C22 C 0.0264(4) 0.44336(11) 0.8460(3) 0.0412(8) Uani 1 1 d . . .
H22A H 0.0526 0.4204 0.9011 0.049 Uiso 1 1 calc R . .
C23 C 0.0949(3) 0.48708(9) 0.8536(3) 0.0296(6) Uani 1 1 d . . .
C24 C 0.2029(3) 0.49878(9) 0.9523(3) 0.0295(6) Uani 1 1 d . . .
C25 C 0.2493(3) 0.46619(10) 1.0400(3) 0.0360(7) Uani 1 1 d . . .
H25A H 0.2092 0.4368 1.0391 0.043 Uiso 1 1 calc R . .
C26 C 0.3530(4) 0.47823(11) 1.1255(3) 0.0380(7) Uani 1 1 d . . .
H26A H 0.3857 0.4569 1.1827 0.046 Uiso 1 1 calc R . .
C27 C 0.4110(3) 0.52293(12) 1.1277(3) 0.0364(7) Uani 1 1 d . . .
C28 C 0.5200(4) 0.53770(14) 1.2136(3) 0.0455(8) Uani 1 1 d . . .
H28A H 0.5579 0.5171 1.2708 0.055 Uiso 1 1 calc R . .
C29 C 0.5693(4) 0.58133(14) 1.2134(4) 0.0505(9) Uani 1 1 d . . .
H29A H 0.6411 0.5906 1.2704 0.061 Uiso 1 1 calc R . .
C30 C 0.5134(4) 0.61273(13) 1.1281(3) 0.0464(9) Uani 1 1 d . . .
H30A H 0.5478 0.6428 1.1299 0.056 Uiso 1 1 calc R . .
C31 C 0.4093(4) 0.60009(11) 1.0424(3) 0.0374(7) Uani 1 1 d . . .
H31A H 0.3737 0.6213 0.9859 0.045 Uiso 1 1 calc R . .
C32 C 0.3562(3) 0.55452(10) 1.0401(3) 0.0312(6) Uani 1 1 d . . .
N1 N 0.0642(3) 0.52005(8) 0.7741(2) 0.0282(5) Uani 1 1 d . . .
N2 N 0.2525(3) 0.54162(8) 0.9535(2) 0.0280(5) Uani 1 1 d . . .
N3 N 0.4519(4) 0.70875(11) 0.3097(3) 0.0487(7) Uani 1 1 d . . .
N4 N 0.9003(4) 0.68644(10) 0.3028(4) 0.0588(10) Uani 1 1 d . . .
O1 O 0.3910(3) 0.58665(8) 0.7463(2) 0.0447(6) Uani 1 1 d . . .
OW1 O 0.0603(4) 0.69482(17) 0.5666(4) 0.0941(12) Uani 1 1 d D . .
HW1A H 0.058(7) 0.684(3) 0.493(3) 0.141 Uiso 1 1 d D . .
HW1B H 0.145(5) 0.710(2) 0.572(6) 0.141 Uiso 1 1 d D . .
O2 O 0.2092(2) 0.61181(8) 0.6308(2) 0.0409(5) Uani 1 1 d . . .
OW2 O 1.2857(5) 0.76673(14) 0.5120(4) 0.0909(12) Uani 1 1 d D . .
HW2A H 1.305(7) 0.776(2) 0.587(2) 0.136 Uiso 1 1 d D . .
HW2B H 1.352(6) 0.780(3) 0.468(5) 0.136 Uiso 1 1 d D . .
O3 O 1.1709(3) 0.84240(8) 0.3633(2) 0.0429(6) Uani 1 1 d . . .
O4 O 0.9798(3) 0.88821(7) 0.3635(3) 0.0470(6) Uani 1 1 d . . .
O5 O 0.3262(3) 0.70099(14) 0.2744(3) 0.0793(11) Uani 1 1 d . . .
O6 O 0.5378(4) 0.73047(13) 0.2509(3) 0.0765(10) Uani 1 1 d . . .
O7 O 0.8143(4) 0.65573(11) 0.3094(4) 0.0987(15) Uani 1 1 d . . .
O8 O 1.0102(4) 0.68308(12) 0.2442(5) 0.1068(17) Uani 1 1 d . . .
Co1 Co 0.17487(4) 0.581707(12) 0.80978(4) 0.02864(15) 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
_geom_angle_publ_flag
O1 C1 O2 120.3(3) . . ?
O1 C1 C2 119.8(3) . . ?
O2 C1 C2 119.7(3) . . ?
O1 C1 Co1 58.62(17) . . ?
O2 C1 Co1 63.11(17) . . ?
C2 C1 Co1 164.6(2) . . ?
C7 C2 C3 119.3(3) . . ?
C7 C2 C1 120.6(3) . . ?
C3 C2 C1 120.0(3) . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 C6 117.9(3) . . ?
C4 C5 C8 117.1(3) . . ?
C6 C5 C8 124.4(3) . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 N3 117.4(3) . . ?
C5 C6 N3 121.2(3) . . ?
C2 C7 C6 120.0(3) . . ?
C2 C7 H7A 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C9 C8 C13 117.5(3) . . ?
C9 C8 C5 115.8(3) . . ?
C13 C8 C5 126.5(3) . . ?
C10 C9 C8 121.1(3) . . ?
C10 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 C14 120.0(3) . . ?
C12 C11 C14 120.3(3) . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C12 C13 C8 122.1(3) . . ?
C12 C13 N4 117.5(3) . . ?
C8 C13 N4 120.4(3) . . ?
O3 C14 O4 121.1(3) . . ?
O3 C14 C11 120.9(3) . . ?
O4 C14 C11 118.0(3) . . ?
O3 C14 Co1 65.90(16) . 4_675 ?
O4 C14 Co1 55.80(15) . 4_675 ?
C11 C14 Co1 169.6(2) . 4_675 ?
N1 C15 C16 120.2(3) . . ?
N1 C15 C20 120.5(3) . . ?
C16 C15 C20 119.3(3) . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.5(4) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C19 C18 C17 121.1(4) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C21 C20 C19 123.0(3) . . ?
C21 C20 C15 118.1(3) . . ?
C19 C20 C15 118.8(4) . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C21 C22 C23 119.2(3) . . ?
C21 C22 H22A 120.4 . . ?
C23 C22 H22A 120.4 . . ?
N1 C23 C22 122.0(3) . . ?
N1 C23 C24 116.2(2) . . ?
C22 C23 C24 121.7(3) . . ?
N2 C24 C25 122.3(3) . . ?
N2 C24 C23 116.0(3) . . ?
C25 C24 C23 121.8(3) . . ?
C26 C25 C24 119.3(3) . . ?
C26 C25 H25A 120.4 . . ?
C24 C25 H25A 120.4 . . ?
C25 C26 C27 120.0(3) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C26 C27 C28 123.0(3) . . ?
C26 C27 C32 118.0(3) . . ?
C28 C27 C32 118.9(3) . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C31 C30 C29 121.3(3) . . ?
C31 C30 H30A 119.4 . . ?
C29 C30 H30A 119.4 . . ?
C30 C31 C32 119.5(3) . . ?
C30 C31 H31A 120.3 . . ?
C32 C31 H31A 120.3 . . ?
N2 C32 C31 119.6(3) . . ?
N2 C32 C27 121.1(3) . . ?
C31 C32 C27 119.3(3) . . ?
C23 N1 C15 119.7(3) . . ?
C23 N1 Co1 114.1(2) . . ?
C15 N1 Co1 125.9(2) . . ?
C24 N2 C32 119.2(3) . . ?
C24 N2 Co1 114.6(2) . . ?
C32 N2 Co1 126.00(19) . . ?
O6 N3 O5 122.4(4) . . ?
O6 N3 C6 119.1(3) . . ?
O5 N3 C6 118.4(3) . . ?
O7 N4 O8 121.5(3) . . ?
O7 N4 C13 119.4(3) . . ?
O8 N4 C13 119.0(3) . . ?
C1 O1 Co1 90.9(2) . . ?
HW1A OW1 HW1B 103(3) . . ?
C1 O2 Co1 86.1(2) . . ?
HW2A OW2 HW2B 106(3) . . ?
C14 O3 Co1 84.42(18) . 4_675 ?
C14 O4 Co1 93.94(19) . 4_675 ?
O4 Co1 N2 106.67(10) 4_476 . ?
O4 Co1 N1 90.74(9) 4_476 . ?
N2 Co1 N1 78.98(10) . . ?
O4 Co1 O1 150.99(9) 4_476 . ?
N2 Co1 O1 90.07(9) . . ?
N1 Co1 O1 116.08(9) . . ?
O4 Co1 O2 103.62(10) 4_476 . ?
N2 Co1 O2 149.45(9) . . ?
N1 Co1 O2 104.65(9) . . ?
O1 Co1 O2 60.75(9) . . ?
O4 Co1 O3 59.76(9) 4_476 4_476 ?
N2 Co1 O3 110.62(9) . 4_476 ?
N1 Co1 O3 150.34(9) . 4_476 ?
O1 Co1 O3 92.45(9) . 4_476 ?
O2 Co1 O3 81.48(9) . 4_476 ?
O4 Co1 C1 127.87(10) 4_476 . ?
N2 Co1 C1 120.51(10) . . ?
N1 Co1 C1 117.54(10) . . ?
O1 Co1 C1 30.45(10) . . ?
O2 Co1 C1 30.76(10) . . ?
O3 Co1 C1 82.67(10) 4_476 . ?
O4 Co1 C14 30.26(10) 4_476 4_476 ?
N2 Co1 C14 114.13(10) . 4_476 ?
N1 Co1 C14 120.66(10) . 4_476 ?
O1 Co1 C14 121.17(10) . 4_476 ?
O2 Co1 C14 90.48(10) . 4_476 ?
O3 Co1 C14 29.69(9) 4_476 4_476 ?
C1 Co1 C14 104.48(10) . 4_476 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.246(4) . ?
C1 O2 1.261(4) . ?
C1 C2 1.495(4) . ?
C1 Co1 2.459(3) . ?
C2 C7 1.382(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.385(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.385(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.392(5) . ?
C5 C8 1.497(4) . ?
C6 C7 1.384(5) . ?
C6 N3 1.467(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.383(5) . ?
C8 C13 1.388(5) . ?
C9 C10 1.383(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.376(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.386(4) . ?
C11 C14 1.497(4) . ?
C12 C13 1.383(4) . ?
C12 H12A 0.9300 . ?
C13 N4 1.463(4) . ?
C14 O3 1.243(4) . ?
C14 O4 1.262(4) . ?
C14 Co1 2.497(3) 4_675 ?
C15 N1 1.371(4) . ?
C15 C16 1.405(5) . ?
C15 C20 1.425(4) . ?
C16 C17 1.362(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.407(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.345(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.411(5) . ?
C19 H19A 0.9300 . ?
C20 C21 1.402(5) . ?
C21 C22 1.353(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.418(4) . ?
C22 H22A 0.9300 . ?
C23 N1 1.327(4) . ?
C23 C24 1.481(4) . ?
C24 N2 1.326(4) . ?
C24 C25 1.412(4) . ?
C25 C26 1.356(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.404(5) . ?
C26 H26A 0.9300 . ?
C27 C28 1.413(5) . ?
C27 C32 1.415(4) . ?
C28 C29 1.347(6) . ?
C28 H28A 0.9300 . ?
C29 C30 1.397(6) . ?
C29 H29A 0.9300 . ?
C30 C31 1.365(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.412(4) . ?
C31 H31A 0.9300 . ?
C32 N2 1.371(4) . ?
N1 Co1 2.087(2) . ?
N2 Co1 2.077(2) . ?
N3 O6 1.207(4) . ?
N3 O5 1.209(4) . ?
N4 O7 1.188(4) . ?
N4 O8 1.206(5) . ?
O1 Co1 2.100(2) . ?
OW1 HW1A 0.87(2) . ?
OW1 HW1B 0.88(2) . ?
O2 Co1 2.198(2) . ?
OW2 HW2A 0.88(2) . ?
OW2 HW2B 0.88(2) . ?
O3 Co1 2.290(2) 4_675 ?
O4 Co1 2.070(2) 4_675 ?
Co1 O4 2.070(2) 4_476 ?
Co1 O3 2.290(2) 4_476 ?
Co1 C14 2.497(3) 4_476 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 172.7(3) . . . . ?
O2 C1 C2 C7 -11.3(5) . . . . ?
Co1 C1 C2 C7 -107.7(9) . . . . ?
O1 C1 C2 C3 -11.5(5) . . . . ?
O2 C1 C2 C3 164.5(3) . . . . ?
Co1 C1 C2 C3 68.1(10) . . . . ?
C7 C2 C3 C4 3.5(6) . . . . ?
C1 C2 C3 C4 -172.3(3) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
C3 C4 C5 C6 -2.3(6) . . . . ?
C3 C4 C5 C8 169.1(4) . . . . ?
C4 C5 C6 C7 4.1(5) . . . . ?
C8 C5 C6 C7 -166.6(3) . . . . ?
C4 C5 C6 N3 -176.2(3) . . . . ?
C8 C5 C6 N3 13.1(5) . . . . ?
C3 C2 C7 C6 -1.8(5) . . . . ?
C1 C2 C7 C6 174.0(3) . . . . ?
C5 C6 C7 C2 -2.1(5) . . . . ?
N3 C6 C7 C2 178.1(3) . . . . ?
C4 C5 C8 C9 -90.5(4) . . . . ?
C6 C5 C8 C9 80.3(5) . . . . ?
C4 C5 C8 C13 83.6(5) . . . . ?
C6 C5 C8 C13 -105.6(4) . . . . ?
C13 C8 C9 C10 -1.4(7) . . . . ?
C5 C8 C9 C10 173.3(4) . . . . ?
C8 C9 C10 C11 -2.8(7) . . . . ?
C9 C10 C11 C12 4.2(6) . . . . ?
C9 C10 C11 C14 -177.1(4) . . . . ?
C10 C11 C12 C13 -1.4(6) . . . . ?
C14 C11 C12 C13 179.9(3) . . . . ?
C11 C12 C13 C8 -2.9(6) . . . . ?
C11 C12 C13 N4 176.1(3) . . . . ?
C9 C8 C13 C12 4.2(6) . . . . ?
C5 C8 C13 C12 -169.7(4) . . . . ?
C9 C8 C13 N4 -174.7(4) . . . . ?
C5 C8 C13 N4 11.3(6) . . . . ?
C10 C11 C14 O3 149.8(4) . . . . ?
C12 C11 C14 O3 -31.5(5) . . . . ?
C10 C11 C14 O4 -30.7(5) . . . . ?
C12 C11 C14 O4 148.0(3) . . . . ?
C10 C11 C14 Co1 -81.7(14) . . . 4_675 ?
C12 C11 C14 Co1 97.0(13) . . . 4_675 ?
N1 C15 C16 C17 -176.9(3) . . . . ?
C20 C15 C16 C17 2.0(5) . . . . ?
C15 C16 C17 C18 -1.1(6) . . . . ?
C16 C17 C18 C19 -0.2(7) . . . . ?
C17 C18 C19 C20 0.6(6) . . . . ?
C18 C19 C20 C21 178.3(4) . . . . ?
C18 C19 C20 C15 0.4(5) . . . . ?
N1 C15 C20 C21 -0.7(5) . . . . ?
C16 C15 C20 C21 -179.7(3) . . . . ?
N1 C15 C20 C19 177.3(3) . . . . ?
C16 C15 C20 C19 -1.7(5) . . . . ?
C19 C20 C21 C22 -175.5(3) . . . . ?
C15 C20 C21 C22 2.4(5) . . . . ?
C20 C21 C22 C23 -1.0(5) . . . . ?
C21 C22 C23 N1 -2.5(5) . . . . ?
C21 C22 C23 C24 176.4(3) . . . . ?
N1 C23 C24 N2 2.8(4) . . . . ?
C22 C23 C24 N2 -176.1(3) . . . . ?
N1 C23 C24 C25 -177.5(3) . . . . ?
C22 C23 C24 C25 3.6(4) . . . . ?
N2 C24 C25 C26 -3.0(5) . . . . ?
C23 C24 C25 C26 177.3(3) . . . . ?
C24 C25 C26 C27 1.2(5) . . . . ?
C25 C26 C27 C28 -179.6(3) . . . . ?
C25 C26 C27 C32 1.1(5) . . . . ?
C26 C27 C28 C29 -178.4(3) . . . . ?
C32 C27 C28 C29 0.9(5) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C31 -0.8(6) . . . . ?
C29 C30 C31 C32 0.5(5) . . . . ?
C30 C31 C32 N2 -179.5(3) . . . . ?
C30 C31 C32 C27 0.5(5) . . . . ?
C26 C27 C32 N2 -1.8(4) . . . . ?
C28 C27 C32 N2 178.8(3) . . . . ?
C26 C27 C32 C31 178.2(3) . . . . ?
C28 C27 C32 C31 -1.2(5) . . . . ?
C22 C23 N1 C15 4.2(4) . . . . ?
C24 C23 N1 C15 -174.7(2) . . . . ?
C22 C23 N1 Co1 177.9(2) . . . . ?
C24 C23 N1 Co1 -1.0(3) . . . . ?
C16 C15 N1 C23 176.4(3) . . . . ?
C20 C15 N1 C23 -2.6(4) . . . . ?
C16 C15 N1 Co1 3.5(4) . . . . ?
C20 C15 N1 Co1 -175.5(2) . . . . ?
C25 C24 N2 C32 2.3(4) . . . . ?
C23 C24 N2 C32 -178.0(2) . . . . ?
C25 C24 N2 Co1 177.1(2) . . . . ?
C23 C24 N2 Co1 -3.2(3) . . . . ?
C31 C32 N2 C24 -179.8(3) . . . . ?
C27 C32 N2 C24 0.2(4) . . . . ?
C31 C32 N2 Co1 6.0(4) . . . . ?
C27 C32 N2 Co1 -174.1(2) . . . . ?
C7 C6 N3 O6 -172.7(4) . . . . ?
C5 C6 N3 O6 7.6(5) . . . . ?
C7 C6 N3 O5 2.7(5) . . . . ?
C5 C6 N3 O5 -177.0(4) . . . . ?
C12 C13 N4 O7 -174.6(5) . . . . ?
C8 C13 N4 O7 4.4(7) . . . . ?
C12 C13 N4 O8 1.9(6) . . . . ?
C8 C13 N4 O8 -179.1(5) . . . . ?
O2 C1 O1 Co1 -13.8(3) . . . . ?
C2 C1 O1 Co1 162.2(3) . . . . ?
O1 C1 O2 Co1 13.2(3) . . . . ?
C2 C1 O2 Co1 -162.8(3) . . . . ?
O4 C14 O3 Co1 -8.3(3) . . . 4_675 ?
C11 C14 O3 Co1 171.1(3) . . . 4_675 ?
O3 C14 O4 Co1 9.2(4) . . . 4_675 ?
C11 C14 O4 Co1 -170.3(3) . . . 4_675 ?
C24 N2 Co1 O4 89.5(2) . . . 4_476 ?
C32 N2 Co1 O4 -96.0(2) . . . 4_476 ?
C24 N2 Co1 N1 2.1(2) . . . . ?
C32 N2 Co1 N1 176.5(2) . . . . ?
C24 N2 Co1 O1 -114.5(2) . . . . ?
C32 N2 Co1 O1 59.9(2) . . . . ?
C24 N2 Co1 O2 -98.1(2) . . . . ?
C32 N2 Co1 O2 76.3(3) . . . . ?
C24 N2 Co1 O3 152.83(19) . . . 4_476 ?
C32 N2 Co1 O3 -32.7(2) . . . 4_476 ?
C24 N2 Co1 C1 -113.5(2) . . . . ?
C32 N2 Co1 C1 60.9(3) . . . . ?
C24 N2 Co1 C14 120.9(2) . . . 4_476 ?
C32 N2 Co1 C14 -64.7(2) . . . 4_476 ?
C23 N1 Co1 O4 -107.4(2) . . . 4_476 ?
C15 N1 Co1 O4 65.9(2) . . . 4_476 ?
C23 N1 Co1 N2 -0.51(19) . . . . ?
C15 N1 Co1 N2 172.7(2) . . . . ?
C23 N1 Co1 O1 84.1(2) . . . . ?
C15 N1 Co1 O1 -102.6(2) . . . . ?
C23 N1 Co1 O2 148.36(19) . . . . ?
C15 N1 Co1 O2 -38.4(2) . . . . ?
C23 N1 Co1 O3 -113.0(2) . . . 4_476 ?
C15 N1 Co1 O3 60.2(3) . . . 4_476 ?
C23 N1 Co1 C1 118.3(2) . . . . ?
C15 N1 Co1 C1 -68.5(3) . . . . ?
C23 N1 Co1 C14 -112.1(2) . . . 4_476 ?
C15 N1 Co1 C14 61.1(3) . . . 4_476 ?
C1 O1 Co1 O4 -55.3(3) . . . 4_476 ?
C1 O1 Co1 N2 178.3(2) . . . . ?
C1 O1 Co1 N1 100.6(2) . . . . ?
C1 O1 Co1 O2 7.77(18) . . . . ?
C1 O1 Co1 O3 -71.1(2) . . . 4_476 ?
C1 O1 Co1 C14 -63.1(2) . . . 4_476 ?
C1 O2 Co1 O4 145.89(18) . . . 4_476 ?
C1 O2 Co1 N2 -26.6(3) . . . . ?
C1 O2 Co1 N1 -119.69(18) . . . . ?
C1 O2 Co1 O1 -7.70(18) . . . . ?
C1 O2 Co1 O3 89.96(18) . . . 4_476 ?
C1 O2 Co1 C14 118.35(19) . . . 4_476 ?
O1 C1 Co1 O4 149.68(19) . . . 4_476 ?
O2 C1 Co1 O4 -43.7(2) . . . 4_476 ?
C2 C1 Co1 O4 61.0(10) . . . 4_476 ?
O1 C1 Co1 N2 -2.0(2) . . . . ?
O2 C1 Co1 N2 164.69(17) . . . . ?
C2 C1 Co1 N2 -90.7(9) . . . . ?
O1 C1 Co1 N1 -95.2(2) . . . . ?
O2 C1 Co1 N1 71.4(2) . . . . ?
C2 C1 Co1 N1 176.1(9) . . . . ?
O2 C1 Co1 O1 166.7(3) . . . . ?
C2 C1 Co1 O1 -88.7(10) . . . . ?
O1 C1 Co1 O2 -166.7(3) . . . . ?
C2 C1 Co1 O2 104.6(10) . . . . ?
O1 C1 Co1 O3 107.7(2) . . . 4_476 ?
O2 C1 Co1 O3 -85.65(18) . . . 4_476 ?
C2 C1 Co1 O3 19.0(9) . . . 4_476 ?
O1 C1 Co1 C14 128.0(2) . . . 4_476 ?
O2 C1 Co1 C14 -65.4(2) . . . 4_476 ?
C2 C1 Co1 C14 39.3(9) . . . 4_476 ?
