#------------------------------------------------------------------------------
#$Date: 2021-04-28 09:02:22 +0300 (Wed, 28 Apr 2021) $
#$Revision: 264621 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/21/1562183.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_1562183
loop_
_publ_author_name
'Li, Gui-Lian'
'Yin, Wei-Dong'
'Liu, Guang-Zhen'
'Ma, Lu-Fang'
'Wang, Li-Ya'
_publ_section_title
;
 Syntheses, structures and magnetic properties of four coordination
 polymers based on nitrobenzene dicarboxylate and various N-donor
 coligands
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1
_journal_page_last               8
_journal_paper_doi               10.1016/j.jssc.2014.08.007
_journal_volume                  220
_journal_year                    2014
_chemical_formula_sum            'C42 H38 Co2 N6 O14'
_chemical_formula_weight         968.64
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           triclinic
_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                 123.252(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0192(16)
_cell_length_b                   27.598(4)
_cell_length_c                   17.5393(19)
_cell_measurement_reflns_used    3110
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.49
_cell_volume                     4055.7(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21102
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.9077
_exptl_absorpt_correction_T_min  0.7441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         7510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0489P)²+1.7039P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                4881
_reflns_number_total             7510
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2014-220-1.cif
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/C
_cod_database_code               1562183
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
Co1 Co 0.48909(6) 1.070592(18) 0.74806(3) 0.02387(14) Uani 1 1 d . . .
Co2 Co 0.06398(6) 1.075288(18) 0.79995(3) 0.02633(15) Uani 1 1 d . . .
N1 N 0.3786(4) 1.00473(11) 0.6795(2) 0.0276(7) Uani 1 1 d . . .
N2 N 0.3917(4) 0.63768(11) 0.6935(2) 0.0291(8) Uani 1 1 d . . .
N3 N -0.0747(4) 1.00862(11) 0.7192(2) 0.0307(8) Uani 1 1 d . . .
N4 N -0.1790(4) 0.64333(11) 0.6262(2) 0.0303(8) Uani 1 1 d . . .
N5 N 0.3247(5) 0.85459(14) 0.8737(3) 0.0510(10) Uani 1 1 d . . .
N6 N 0.2392(5) 1.29435(13) 0.6748(3) 0.0452(10) Uani 1 1 d . . .
O1 O 0.4384(3) 1.06535(9) 0.84804(17) 0.0280(6) Uani 1 1 d . . .
O2 O 0.2619(3) 1.03287(9) 0.87291(17) 0.0318(6) Uani 1 1 d . . .
O3 O 0.7029(3) 1.03525(9) 0.84311(17) 0.0299(6) Uani 1 1 d . . .
O4 O 0.8389(3) 1.02031(10) 0.99201(18) 0.0415(7) Uani 1 1 d . . .
O5 O 0.2049(5) 0.86306(13) 0.8760(3) 0.0918(14) Uani 1 1 d . . .
O6 O 0.3619(4) 0.81389(12) 0.8658(3) 0.0708(11) Uani 1 1 d . . .
O7 O 0.1010(3) 1.08492(9) 0.69443(17) 0.0302(6) Uani 1 1 d . . .
O8 O 0.2762(3) 1.11414(9) 0.66491(17) 0.0289(6) Uani 1 1 d . . .
O9 O -0.2936(4) 1.14158(14) 0.5770(2) 0.0773(12) Uani 1 1 d . . .
O10 O -0.1426(3) 1.11536(9) 0.71846(18) 0.0324(6) Uani 1 1 d . . .
O11 O 0.1999(6) 1.33535(13) 0.6765(4) 0.1032(17) Uani 1 1 d . . .
O12 O 0.3524(4) 1.28482(13) 0.6704(3) 0.0880(14) Uani 1 1 d . . .
O13W O 0.0072(3) 1.05970(9) 0.89432(17) 0.0345(7) Uani 1 1 d . . .
H3W H -0.0870 1.0548 0.8812 0.052 Uiso 1 1 d R . .
H4W H 0.0358 1.0308 0.9129 0.052 Uiso 1 1 d R . .
O14W O 0.5742(3) 1.07505(9) 0.66139(17) 0.0360(7) Uani 1 1 d . . .
H1W H 0.5375 1.0727 0.6049 0.054 Uiso 1 1 d R . .
H2W H 0.6635 1.0890 0.6827 0.054 Uiso 1 1 d R . .
C1 C 0.3823(4) 1.03031(13) 0.8681(2) 0.0244(8) Uani 1 1 d . . .
C2 C 0.4593(4) 0.98134(13) 0.8850(2) 0.0258(9) Uani 1 1 d . . .
C3 C 0.3701(5) 0.94175(14) 0.8813(3) 0.0323(10) Uani 1 1 d . . .
H3A H 0.2740 0.9464 0.8767 0.039 Uiso 1 1 calc R . .
C4 C 0.4251(5) 0.89583(14) 0.8845(3) 0.0332(10) Uani 1 1 d . . .
C5 C 0.5697(5) 0.88698(14) 0.8963(3) 0.0350(10) Uani 1 1 d . . .
H5A H 0.6046 0.8555 0.8985 0.042 Uiso 1 1 calc R . .
C6 C 0.6620(5) 0.92623(14) 0.9048(3) 0.0334(9) Uani 1 1 d . . .
H6A H 0.7617 0.9210 0.9142 0.040 Uiso 1 1 calc R . .
C7 C 0.6095(4) 0.97353(13) 0.8997(2) 0.0251(8) Uani 1 1 d . . .
C8 C 0.7242(4) 1.01347(13) 0.9134(3) 0.0277(9) Uani 1 1 d . . .
C9 C 0.1619(4) 1.11875(13) 0.6755(2) 0.0245(8) Uani 1 1 d . . .
C10 C 0.0967(4) 1.16893(13) 0.6683(2) 0.0239(8) Uani 1 1 d . . .
C11 C 0.1858(4) 1.20780(13) 0.6695(2) 0.0283(9) Uani 1 1 d . . .
H11A H 0.2763 1.2022 0.6685 0.034 Uiso 1 1 calc R . .
C12 C 0.1408(5) 1.25428(14) 0.6722(3) 0.0314(9) Uani 1 1 d . . .
C13 C 0.0081(5) 1.26440(15) 0.6738(3) 0.0384(10) Uani 1 1 d . . .
H13B H -0.0179 1.2962 0.6782 0.046 Uiso 1 1 calc R . .
C14 C -0.0854(5) 1.22644(14) 0.6688(3) 0.0374(10) Uani 1 1 d . . .
H14B H -0.1776 1.2328 0.6677 0.045 Uiso 1 1 calc R . .
C15 C -0.0445(4) 1.17832(13) 0.6653(2) 0.0269(9) Uani 1 1 d . . .
C16 C -0.1687(5) 1.14136(15) 0.6522(3) 0.0361(10) Uani 1 1 d . . .
C17 C 0.4664(5) 0.96927(15) 0.6769(3) 0.0396(11) Uani 1 1 d . . .
H17A H 0.5733 0.9754 0.6998 0.047 Uiso 1 1 calc R . .
C18 C 0.4069(5) 0.92408(15) 0.6419(3) 0.0448(11) Uani 1 1 d . . .
H18A H 0.4732 0.9005 0.6419 0.054 Uiso 1 1 calc R . .
C19 C 0.2477(5) 0.91353(14) 0.6065(3) 0.0346(10) Uani 1 1 d . . .
C20 C 0.1594(5) 0.95021(15) 0.6085(3) 0.0466(12) Uani 1 1 d . . .
H20A H 0.0517 0.9451 0.5847 0.056 Uiso 1 1 calc R . .
C21 C 0.2257(5) 0.99487(15) 0.6450(3) 0.0445(12) Uani 1 1 d . . .
H21A H 0.1611 1.0189 0.6454 0.053 Uiso 1 1 calc R . .
C22 C 0.1753(5) 0.86526(14) 0.5670(3) 0.0498(13) Uani 1 1 d . . .
H22A H 0.1603 0.8630 0.5075 0.060 Uiso 1 1 calc R . .
H22B H 0.0703 0.8644 0.5573 0.060 Uiso 1 1 calc R . .
C23 C 0.2645(6) 0.82111(15) 0.6204(3) 0.0525(13) Uani 1 1 d . . .
H23A H 0.3724 0.8225 0.6343 0.063 Uiso 1 1 calc R . .
H23B H 0.2711 0.8212 0.6777 0.063 Uiso 1 1 calc R . .
C24 C 0.1910(6) 0.77674(16) 0.5728(4) 0.083(2) Uani 1 1 d . . .
H24A H 0.1867 0.7776 0.5163 0.099 Uiso 1 1 calc R . .
H24B H 0.0815 0.7773 0.5565 0.099 Uiso 1 1 calc R . .
C25 C 0.2602(5) 0.72815(15) 0.6167(3) 0.0411(11) Uani 1 1 d . . .
C26 C 0.3410(5) 0.72042(15) 0.7100(3) 0.0398(11) Uani 1 1 d . . .
H26A H 0.3526 0.7455 0.7485 0.048 Uiso 1 1 calc R . .
C27 C 0.4036(5) 0.67562(14) 0.7449(3) 0.0341(10) Uani 1 1 d . . .
H27A H 0.4572 0.6712 0.8076 0.041 Uiso 1 1 calc R . .
C28 C 0.3094(5) 0.64536(15) 0.6036(3) 0.0370(10) Uani 1 1 d . . .
H28A H 0.2957 0.6196 0.5658 0.044 Uiso 1 1 calc R . .
C29 C 0.2444(5) 0.68907(15) 0.5645(3) 0.0418(11) Uani 1 1 d . . .
H29A H 0.1886 0.6923 0.5015 0.050 Uiso 1 1 calc R . .
C30 C -0.1621(5) 1.00890(15) 0.6273(3) 0.0372(10) Uani 1 1 d . . .
H30A H -0.1739 1.0380 0.5975 0.045 Uiso 1 1 calc R . .
C31 C -0.2344(5) 0.96833(14) 0.5754(3) 0.0372(10) Uani 1 1 d . . .
H31A H -0.2954 0.9709 0.5122 0.045 Uiso 1 1 calc R . .
C32 C -0.2180(5) 0.92346(14) 0.6159(3) 0.0322(9) Uani 1 1 d . . .
C33 C -0.1305(5) 0.92334(14) 0.7101(3) 0.0365(10) Uani 1 1 d . . .
H33A H -0.1173 0.8946 0.7412 0.044 Uiso 1 1 calc R . .
C34 C -0.0626(5) 0.96562(15) 0.7584(3) 0.0358(10) Uani 1 1 d . . .
H34A H -0.0050 0.9642 0.8217 0.043 Uiso 1 1 calc R . .
C35 C -0.2948(5) 0.87934(14) 0.5559(3) 0.0395(11) Uani 1 1 d . . .
H35A H -0.2787 0.8815 0.5063 0.047 Uiso 1 1 calc R . .
H35B H -0.4088 0.8815 0.5291 0.047 Uiso 1 1 calc R . .
C36 C -0.2405(5) 0.82939(14) 0.5981(3) 0.0405(11) Uani 1 1 d . . .
H36A H -0.2628 0.8252 0.6450 0.049 Uiso 1 1 calc R . .
H36B H -0.1262 0.8264 0.6265 0.049 Uiso 1 1 calc R . .
C37 C -0.3271(5) 0.78991(14) 0.5251(3) 0.0454(12) Uani 1 1 d . . .
H37A H -0.4409 0.7930 0.4981 0.054 Uiso 1 1 calc R . .
H37B H -0.3078 0.7955 0.4773 0.054 Uiso 1 1 calc R . .
C38 C -0.2772(5) 0.73858(14) 0.5600(3) 0.0367(10) Uani 1 1 d . . .
C39 C -0.1470(6) 0.71691(16) 0.5659(3) 0.0510(12) Uani 1 1 d . . .
H39A H -0.0899 0.7338 0.5468 0.061 Uiso 1 1 calc R . .
C40 C -0.1013(5) 0.67063(15) 0.5998(3) 0.0454(12) Uani 1 1 d . . .
H40A H -0.0113 0.6577 0.6046 0.055 Uiso 1 1 calc R . .
C41 C -0.3092(5) 0.66337(15) 0.6160(3) 0.0348(10) Uani 1 1 d . . .
H41A H -0.3696 0.6448 0.6306 0.042 Uiso 1 1 calc R . .
C42 C -0.3593(5) 0.70985(15) 0.5852(3) 0.0374(10) Uani 1 1 d . . .
H42A H -0.4493 0.7220 0.5814 0.045 Uiso 1 1 calc 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'
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 O3 84.99(10) . .
O1 Co1 O14W 172.05(10) . .
O3 Co1 O14W 87.69(10) . .
O1 Co1 N1 97.18(11) . .
O3 Co1 N1 92.28(11) . .
O14W Co1 N1 86.19(11) . .
O1 Co1 N2 89.21(11) . 2_656
O3 Co1 N2 87.88(11) . 2_656
O14W Co1 N2 87.42(11) . 2_656
N1 Co1 N2 173.59(12) . 2_656
O1 Co1 O8 90.04(10) . .
O3 Co1 O8 172.04(10) . .
O14W Co1 O8 96.89(10) . .
N1 Co1 O8 94.50(11) . .
N2 Co1 O8 85.84(11) 2_656 .
O2 Co2 O13W 88.74(10) . .
O2 Co2 O10 176.21(11) . .
O13W Co2 O10 93.08(10) . .
O2 Co2 O7 92.58(10) . .
O13W Co2 O7 173.17(10) . .
O10 Co2 O7 85.23(10) . .
O2 Co2 N4 96.02(11) . 2_556
O13W Co2 N4 89.50(11) . 2_556
O10 Co2 N4 87.33(11) . 2_556
O7 Co2 N4 97.01(11) . 2_556
O2 Co2 N3 88.75(11) . .
O13W Co2 N3 89.30(11) . .
O10 Co2 N3 87.94(11) . .
O7 Co2 N3 84.04(10) . .
N4 Co2 N3 175.05(12) 2_556 .
C21 N1 C17 116.8(3) . .
C21 N1 Co1 123.0(3) . .
C17 N1 Co1 119.9(3) . .
C28 N2 C27 116.0(3) . .
C28 N2 Co1 121.7(3) . 2_646
C27 N2 Co1 122.2(3) . 2_646
C34 N3 C30 115.7(3) . .
C34 N3 Co2 122.9(3) . .
C30 N3 Co2 121.0(3) . .
C40 N4 C41 115.6(4) . .
C40 N4 Co2 117.8(3) . 2_546
C41 N4 Co2 125.9(3) . 2_546
O6 N5 O5 122.6(4) . .
O6 N5 C4 120.1(4) . .
O5 N5 C4 117.2(4) . .
O11 N6 O12 122.6(4) . .
O11 N6 C12 119.1(4) . .
O12 N6 C12 118.3(4) . .
C1 O1 Co1 129.8(2) . .
C1 O2 Co2 129.0(2) . .
C8 O3 Co1 122.8(2) . .
C9 O7 Co2 132.4(2) . .
C9 O8 Co1 126.4(2) . .
C16 O10 Co2 124.1(2) . .
Co2 O13W H3W 124.5 . .
Co2 O13W H4W 108.5 . .
H3W O13W H4W 92.7 . .
Co1 O14W H1W 138.3 . .
Co1 O14W H2W 116.9 . .
H1W O14W H2W 103.0 . .
O2 C1 O1 124.5(3) . .
O2 C1 C2 116.4(3) . .
O1 C1 C2 119.0(3) . .
C3 C2 C7 119.1(3) . .
C3 C2 C1 116.8(3) . .
C7 C2 C1 124.0(3) . .
C4 C3 C2 119.5(4) . .
C4 C3 H3A 120.3 . .
C2 C3 H3A 120.3 . .
C5 C4 C3 122.6(4) . .
C5 C4 N5 118.5(4) . .
C3 C4 N5 118.8(4) . .
C4 C5 C6 117.9(4) . .
C4 C5 H5A 121.0 . .
C6 C5 H5A 121.0 . .
C5 C6 C7 121.5(4) . .
C5 C6 H6A 119.2 . .
C7 C6 H6A 119.2 . .
C6 C7 C2 119.2(3) . .
C6 C7 C8 116.5(3) . .
C2 C7 C8 124.3(3) . .
O4 C8 O3 124.4(3) . .
O4 C8 C7 116.8(3) . .
O3 C8 C7 118.5(3) . .
O7 C9 O8 125.1(3) . .
O7 C9 C10 117.0(3) . .
O8 C9 C10 117.8(3) . .
C11 C10 C15 118.8(3) . .
C11 C10 C9 117.6(3) . .
C15 C10 C9 123.5(3) . .
C12 C11 C10 120.2(4) . .
C12 C11 H11A 119.9 . .
C10 C11 H11A 119.9 . .
C11 C12 C13 122.1(4) . .
C11 C12 N6 118.7(4) . .
C13 C12 N6 119.2(4) . .
C12 C13 C14 118.5(4) . .
C12 C13 H13B 120.8 . .
C14 C13 H13B 120.8 . .
C13 C14 C15 121.3(4) . .
C13 C14 H14B 119.3 . .
C15 C14 H14B 119.3 . .
C14 C15 C10 118.9(3) . .
C14 C15 C16 114.0(3) . .
C10 C15 C16 126.9(3) . .
O9 C16 O10 124.6(4) . .
O9 C16 C15 115.3(4) . .
O10 C16 C15 119.9(4) . .
N1 C17 C18 123.3(4) . .
N1 C17 H17A 118.4 . .
C18 C17 H17A 118.4 . .
C17 C18 C19 120.1(4) . .
C17 C18 H18A 120.0 . .
C19 C18 H18A 120.0 . .
C20 C19 C18 115.9(4) . .
C20 C19 C22 121.3(4) . .
C18 C19 C22 122.8(4) . .
C19 C20 C21 121.6(4) . .
C19 C20 H20A 119.2 . .
C21 C20 H20A 119.2 . .
N1 C21 C20 122.3(4) . .
N1 C21 H21A 118.8 . .
C20 C21 H21A 118.8 . .
C19 C22 C23 117.6(4) . .
C19 C22 H22A 107.9 . .
C23 C22 H22A 107.9 . .
C19 C22 H22B 107.9 . .
C23 C22 H22B 107.9 . .
H22A C22 H22B 107.2 . .
C24 C23 C22 113.0(4) . .
C24 C23 H23A 109.0 . .
C22 C23 H23A 109.0 . .
C24 C23 H23B 109.0 . .
C22 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
C23 C24 C25 121.0(4) . .
C23 C24 H24A 107.1 . .
C25 C24 H24A 107.1 . .
C23 C24 H24B 107.1 . .
C25 C24 H24B 107.1 . .
H24A C24 H24B 106.8 . .
C29 C25 C26 116.6(4) . .
C29 C25 C24 120.4(4) . .
C26 C25 C24 123.0(4) . .
C27 C26 C25 119.7(4) . .
C27 C26 H26A 120.2 . .
C25 C26 H26A 120.2 . .
N2 C27 C26 123.5(4) . .
N2 C27 H27A 118.2 . .
C26 C27 H27A 118.2 . .
N2 C28 C29 123.3(4) . .
N2 C28 H28A 118.3 . .
C29 C28 H28A 118.3 . .
C28 C29 C25 120.9(4) . .
C28 C29 H29A 119.6 . .
C25 C29 H29A 119.6 . .
N3 C30 C31 123.3(4) . .
N3 C30 H30A 118.4 . .
C31 C30 H30A 118.4 . .
C30 C31 C32 121.1(4) . .
C30 C31 H31A 119.5 . .
C32 C31 H31A 119.5 . .
C33 C32 C31 115.6(4) . .
C33 C32 C35 125.2(4) . .
C31 C32 C35 119.2(4) . .
C34 C33 C32 120.4(4) . .
C34 C33 H33A 119.8 . .
C32 C33 H33A 119.8 . .
N3 C34 C33 123.9(4) . .
N3 C34 H34A 118.1 . .
C33 C34 H34A 118.1 . .
C32 C35 C36 118.8(3) . .
C32 C35 H35A 107.6 . .
C36 C35 H35A 107.6 . .
C32 C35 H35B 107.6 . .
C36 C35 H35B 107.6 . .
H35A C35 H35B 107.1 . .
C35 C36 C37 110.5(3) . .
C35 C36 H36A 109.6 . .
C37 C36 H36A 109.6 . .
C35 C36 H36B 109.6 . .
C37 C36 H36B 109.6 . .
H36A C36 H36B 108.1 . .
C38 C37 C36 114.6(3) . .
C38 C37 H37A 108.6 . .
C36 C37 H37A 108.6 . .
C38 C37 H37B 108.6 . .
C36 C37 H37B 108.6 . .
H37A C37 H37B 107.6 . .
C42 C38 C39 115.5(4) . .
C42 C38 C37 123.0(4) . .
C39 C38 C37 121.5(4) . .
C40 C39 C38 120.6(4) . .
C40 C39 H39A 119.7 . .
C38 C39 H39A 119.7 . .
N4 C40 C39 123.7(4) . .
N4 C40 H40A 118.2 . .
C39 C40 H40A 118.2 . .
N4 C41 C42 123.9(4) . .
N4 C41 H41A 118.1 . .
C42 C41 H41A 118.1 . .
C41 C42 C38 120.6(4) . .
C41 C42 H42A 119.7 . .
C38 C42 H42A 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.081(2) .
Co1 O3 2.098(3) .
Co1 O14W 2.116(3) .
Co1 N1 2.125(3) .
Co1 N2 2.136(3) 2_656
Co1 O8 2.170(2) .
Co2 O2 2.039(2) .
Co2 O13W 2.069(2) .
Co2 O10 2.075(3) .
Co2 O7 2.094(3) .
Co2 N4 2.213(3) 2_556
Co2 N3 2.272(3) .
N1 C21 1.331(5) .
N1 C17 1.334(5) .
N2 C28 1.336(5) .
N2 C27 1.344(5) .
N2 Co1 2.136(3) 2_646
N3 C34 1.343(5) .
N3 C30 1.348(5) .
N4 C40 1.335(5) .
N4 C41 1.336(5) .
N4 Co2 2.213(3) 2_546
N5 O6 1.215(5) .
N5 O5 1.245(5) .
N5 C4 1.461(5) .
N6 O11 1.204(5) .
N6 O12 1.208(5) .
N6 C12 1.466(5) .
O1 C1 1.262(4) .
O2 C1 1.257(4) .
O3 C8 1.281(4) .
O4 C8 1.232(4) .
O7 C9 1.255(4) .
O8 C9 1.263(4) .
O9 C16 1.222(5) .
O10 C16 1.266(5) .
O13W H3W 0.8500 .
O13W H4W 0.8502 .
O14W H1W 0.8500 .
O14W H2W 0.8500 .
C1 C2 1.503(5) .
C2 C3 1.390(5) .
C2 C7 1.398(5) .
C3 C4 1.371(5) .
C3 H3A 0.9300 .
C4 C5 1.369(5) .
C5 C6 1.378(5) .
C5 H5A 0.9300 .
C6 C7 1.392(5) .
C6 H6A 0.9300 .
C7 C8 1.513(5) .
C9 C10 1.507(5) .
C10 C11 1.389(5) .
C10 C15 1.410(5) .
C11 C12 1.369(5) .
C11 H11A 0.9300 .
C12 C13 1.374(5) .
C13 C14 1.376(5) .
C13 H13B 0.9300 .
C14 C15 1.401(5) .
C14 H14B 0.9300 .
C15 C16 1.526(5) .
C17 C18 1.373(5) .
C17 H17A 0.9300 .
C18 C19 1.388(6) .
C18 H18A 0.9300 .
C19 C20 1.358(5) .
C19 C22 1.493(5) .
C20 C21 1.380(5) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C23 1.497(6) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.436(6) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.512(6) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C29 1.367(6) .
C25 C26 1.386(6) .
C26 C27 1.370(5) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 C29 1.364(5) .
C28 H28A 0.9300 .
C29 H29A 0.9300 .
C30 C31 1.372(5) .
C30 H30A 0.9300 .
C31 C32 1.392(5) .
C31 H31A 0.9300 .
C32 C33 1.382(5) .
C32 C35 1.515(5) .
C33 C34 1.382(5) .
C33 H33A 0.9300 .
C34 H34A 0.9300 .
C35 C36 1.518(5) .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 C37 1.537(5) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C38 1.515(5) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 C42 1.379(6) .
C38 C39 1.386(6) .
C39 C40 1.377(6) .
C39 H39A 0.9300 .
C40 H40A 0.9300 .
C41 C42 1.376(5) .
C41 H41A 0.9300 .
C42 H42A 0.9300 .
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
O13W H3W O3 0.85 1.90 2.748(3) 171.4 1_455
O13W H3W O4 0.85 2.61 3.182(4) 125.6 1_455
O13W H4W O4 0.85 2.01 2.803(4) 154.3 3_677
O14W H2W O10 0.85 1.83 2.678(4) 173.3 1_655
O14W H2W O9 0.85 2.57 3.076(4) 119.5 1_655
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
O1 Co1 N1 C21 57.2(3) . . . .
O3 Co1 N1 C21 142.5(3) . . . .
O14W Co1 N1 C21 -130.0(3) . . . .
N2 Co1 N1 C21 -126.2(10) 2_656 . . .
O8 Co1 N1 C21 -33.4(3) . . . .
O1 Co1 N1 C17 -116.7(3) . . . .
O3 Co1 N1 C17 -31.5(3) . . . .
O14W Co1 N1 C17 56.0(3) . . . .
N2 Co1 N1 C17 59.8(12) 2_656 . . .
O8 Co1 N1 C17 152.7(3) . . . .
O2 Co2 N3 C34 44.2(3) . . . .
O13W Co2 N3 C34 -44.5(3) . . . .
O10 Co2 N3 C34 -137.6(3) . . . .
O7 Co2 N3 C34 137.0(3) . . . .
N4 Co2 N3 C34 -120.5(13) 2_556 . . .
O2 Co2 N3 C30 -128.6(3) . . . .
O13W Co2 N3 C30 142.6(3) . . . .
O10 Co2 N3 C30 49.5(3) . . . .
O7 Co2 N3 C30 -35.9(3) . . . .
N4 Co2 N3 C30 66.7(14) 2_556 . . .
O3 Co1 O1 C1 -82.1(3) . . . .
O14W Co1 O1 C1 -105.1(7) . . . .
N1 Co1 O1 C1 9.6(3) . . . .
N2 Co1 O1 C1 -170.0(3) 2_656 . . .
O8 Co1 O1 C1 104.1(3) . . . .
O13W Co2 O2 C1 -165.1(3) . . . .
O10 Co2 O2 C1 76.2(16) . . . .
O7 Co2 O2 C1 21.6(3) . . . .
N4 Co2 O2 C1 -75.8(3) 2_556 . . .
N3 Co2 O2 C1 105.5(3) . . . .
O1 Co1 O3 C8 15.1(3) . . . .
O14W Co1 O3 C8 -168.0(3) . . . .
N1 Co1 O3 C8 -81.9(3) . . . .
N2 Co1 O3 C8 104.5(3) 2_656 . . .
O8 Co1 O3 C8 66.6(8) . . . .
O2 Co2 O7 C9 -99.1(3) . . . .
O13W Co2 O7 C9 159.9(8) . . . .
O10 Co2 O7 C9 84.0(3) . . . .
N4 Co2 O7 C9 -2.7(3) 2_556 . . .
N3 Co2 O7 C9 172.5(3) . . . .
O1 Co1 O8 C9 -15.1(3) . . . .
O3 Co1 O8 C9 -66.3(8) . . . .
O14W Co1 O8 C9 168.8(3) . . . .
N1 Co1 O8 C9 82.1(3) . . . .
N2 Co1 O8 C9 -104.3(3) 2_656 . . .
O2 Co2 O10 C16 -71.7(16) . . . .
O13W Co2 O10 C16 169.8(3) . . . .
O7 Co2 O10 C16 -16.9(3) . . . .
N4 Co2 O10 C16 80.4(3) 2_556 . . .
N3 Co2 O10 C16 -101.1(3) . . . .
Co2 O2 C1 O1 32.0(5) . . . .
Co2 O2 C1 C2 -146.1(3) . . . .
Co1 O1 C1 O2 -126.5(3) . . . .
Co1 O1 C1 C2 51.5(4) . . . .
O2 C1 C2 C3 15.9(5) . . . .
O1 C1 C2 C3 -162.3(3) . . . .
O2 C1 C2 C7 -167.3(3) . . . .
O1 C1 C2 C7 14.6(5) . . . .
C7 C2 C3 C4 -5.4(6) . . . .
C1 C2 C3 C4 171.7(3) . . . .
C2 C3 C4 C5 3.7(6) . . . .
C2 C3 C4 N5 -175.5(4) . . . .
O6 N5 C4 C5 -7.7(6) . . . .
O5 N5 C4 C5 170.1(4) . . . .
O6 N5 C4 C3 171.5(4) . . . .
O5 N5 C4 C3 -10.6(6) . . . .
C3 C4 C5 C6 -0.3(6) . . . .
N5 C4 C5 C6 178.9(4) . . . .
C4 C5 C6 C7 -1.3(6) . . . .
C5 C6 C7 C2 -0.4(6) . . . .
C5 C6 C7 C8 177.9(4) . . . .
C3 C2 C7 C6 3.8(5) . . . .
C1 C2 C7 C6 -173.1(3) . . . .
C3 C2 C7 C8 -174.4(4) . . . .
C1 C2 C7 C8 8.8(6) . . . .
Co1 O3 C8 O4 -128.4(3) . . . .
Co1 O3 C8 C7 57.1(4) . . . .
C6 C7 C8 O4 -74.2(5) . . . .
C2 C7 C8 O4 104.0(4) . . . .
C6 C7 C8 O3 100.7(4) . . . .
C2 C7 C8 O3 -81.1(5) . . . .
Co2 O7 C9 O8 124.7(3) . . . .
Co2 O7 C9 C10 -53.1(4) . . . .
Co1 O8 C9 O7 -42.0(5) . . . .
Co1 O8 C9 C10 135.7(3) . . . .
O7 C9 C10 C11 164.8(3) . . . .
O8 C9 C10 C11 -13.1(5) . . . .
O7 C9 C10 C15 -11.8(5) . . . .
O8 C9 C10 C15 170.3(3) . . . .
C15 C10 C11 C12 3.1(5) . . . .
C9 C10 C11 C12 -173.6(3) . . . .
C10 C11 C12 C13 0.0(6) . . . .
C10 C11 C12 N6 179.0(3) . . . .
O11 N6 C12 C11 179.5(4) . . . .
O12 N6 C12 C11 3.3(6) . . . .
O11 N6 C12 C13 -1.4(6) . . . .
O12 N6 C12 C13 -177.7(4) . . . .
C11 C12 C13 C14 -2.7(6) . . . .
N6 C12 C13 C14 178.3(4) . . . .
C12 C13 C14 C15 2.2(6) . . . .
C13 C14 C15 C10 0.9(6) . . . .
C13 C14 C15 C16 -175.3(4) . . . .
C11 C10 C15 C14 -3.6(5) . . . .
C9 C10 C15 C14 173.0(3) . . . .
C11 C10 C15 C16 172.1(4) . . . .
C9 C10 C15 C16 -11.4(6) . . . .
Co2 O10 C16 O9 133.8(4) . . . .
Co2 O10 C16 C15 -51.1(5) . . . .
C14 C15 C16 O9 70.0(5) . . . .
C10 C15 C16 O9 -105.8(5) . . . .
C14 C15 C16 O10 -105.6(4) . . . .
C10 C15 C16 O10 78.6(5) . . . .
C21 N1 C17 C18 -0.9(6) . . . .
Co1 N1 C17 C18 173.4(3) . . . .
N1 C17 C18 C19 0.3(7) . . . .
C17 C18 C19 C20 0.6(7) . . . .
C17 C18 C19 C22 179.6(4) . . . .
C18 C19 C20 C21 -1.0(7) . . . .
C22 C19 C20 C21 180.0(4) . . . .
C17 N1 C21 C20 0.5(6) . . . .
Co1 N1 C21 C20 -173.6(3) . . . .
C19 C20 C21 N1 0.5(7) . . . .
C20 C19 C22 C23 -133.7(5) . . . .
C18 C19 C22 C23 47.4(7) . . . .
C19 C22 C23 C24 -175.2(5) . . . .
C22 C23 C24 C25 -178.0(5) . . . .
C23 C24 C25 C29 -149.2(5) . . . .
C23 C24 C25 C26 31.1(8) . . . .
C29 C25 C26 C27 1.8(6) . . . .
C24 C25 C26 C27 -178.5(4) . . . .
C28 N2 C27 C26 -2.0(6) . . . .
Co1 N2 C27 C26 173.7(3) 2_646 . . .
C25 C26 C27 N2 0.1(6) . . . .
C27 N2 C28 C29 2.1(6) . . . .
Co1 N2 C28 C29 -173.7(3) 2_646 . . .
N2 C28 C29 C25 -0.3(7) . . . .
C26 C25 C29 C28 -1.7(6) . . . .
C24 C25 C29 C28 178.6(4) . . . .
C34 N3 C30 C31 -0.4(6) . . . .
Co2 N3 C30 C31 173.0(3) . . . .
N3 C30 C31 C32 -1.5(6) . . . .
C30 C31 C32 C33 2.4(6) . . . .
C30 C31 C32 C35 -177.7(4) . . . .
C31 C32 C33 C34 -1.5(6) . . . .
C35 C32 C33 C34 178.6(4) . . . .
C30 N3 C34 C33 1.3(6) . . . .
Co2 N3 C34 C33 -171.9(3) . . . .
C32 C33 C34 N3 -0.4(6) . . . .
C33 C32 C35 C36 -16.8(6) . . . .
C31 C32 C35 C36 163.3(4) . . . .
C32 C35 C36 C37 -177.3(4) . . . .
C35 C36 C37 C38 178.2(4) . . . .
C36 C37 C38 C42 95.7(5) . . . .
C36 C37 C38 C39 -86.2(5) . . . .
C42 C38 C39 C40 -3.3(7) . . . .
C37 C38 C39 C40 178.5(4) . . . .
C41 N4 C40 C39 1.3(6) . . . .
Co2 N4 C40 C39 -169.8(4) 2_546 . . .
C38 C39 C40 N4 2.0(7) . . . .
C40 N4 C41 C42 -3.3(6) . . . .
Co2 N4 C41 C42 167.0(3) 2_546 . . .
N4 C41 C42 C38 2.0(6) . . . .
C39 C38 C42 C41 1.5(6) . . . .
C37 C38 C42 C41 179.7(4) . . . .
