#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:38:32 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185297 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/45/7224562.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_7224562
loop_
_publ_author_name
'Li, Quan-Quan'
'Zhang, Wen-Qian'
'Ren, Chun-Yan'
'Fan, Yan-Ping'
'Li, Jian-Li'
'Liu, Ping'
'Wang, Yao-Yu'
_publ_section_title
;
 Reaction-determined assemblies of 0D to 3D complexes: structural
 diversities and luminescence properties
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3358
_journal_paper_doi               10.1039/C6CE00273K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C40 H24 Co2 N6 O14'
_chemical_formula_weight         930.51
_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
_audit_update_record
;
2015-12-25 deposited with the CCDC.
2016-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                105.994(9)
_cell_angle_beta                 93.197(8)
_cell_angle_gamma                109.106(9)
_cell_formula_units_Z            2
_cell_length_a                   9.782(5)
_cell_length_b                   13.006(7)
_cell_length_c                   16.517(9)
_cell_measurement_reflns_used    3748
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.29
_cell_volume                     1884.0(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9385
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.963
_exptl_absorpt_correction_T_max  0.8308
_exptl_absorpt_correction_T_min  0.8019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            rose-red
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.623
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         6553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0691
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0950P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.2470
_reflns_number_gt                5067
_reflns_number_total             6553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00273k2.cif
_cod_data_source_block           8
_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/rss-feeds/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224556--7224565.cif.
;
_cod_original_cell_volume        1883.9(17)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7224562
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
C1 C 0.3604(7) 0.9438(6) 0.1537(4) 0.0206(14) Uani 1 1 d .
C2 C 0.4234(7) 1.0160(6) 0.2460(4) 0.0181(14) Uani 1 1 d .
C3 C 0.5504(7) 1.0090(6) 0.2814(4) 0.0201(14) Uani 1 1 d .
H3 H 0.5887 0.9568 0.2501 0.024 Uiso 1 1 calc R
C4 C 0.6216(7) 1.0784(6) 0.3627(4) 0.0210(14) Uani 1 1 d .
C5 C 0.5655(7) 1.1572(6) 0.4089(4) 0.0199(14) Uani 1 1 d .
H5 H 0.6131 1.2053 0.4632 0.024 Uiso 1 1 calc R
C6 C 0.4387(7) 1.1637(6) 0.3740(4) 0.0203(14) Uani 1 1 d .
C7 C 0.3634(7) 1.0946(5) 0.2921(4) 0.0163(13) Uani 1 1 d .
C8 C 0.7545(8) 1.0675(6) 0.4026(4) 0.0220(15) Uani 1 1 d .
C9 C 0.2204(7) 1.0934(6) 0.2564(4) 0.0191(14) Uani 1 1 d .
C10 C 0.2079(7) 1.1627(6) 0.2066(4) 0.0204(14) Uani 1 1 d .
C11 C 0.0756(8) 1.1550(7) 0.1672(5) 0.0272(16) Uani 1 1 d .
H11 H 0.0718 1.2031 0.1352 0.033 Uiso 1 1 calc R
C12 C -0.0511(7) 1.0748(6) 0.1758(4) 0.0213(15) Uani 1 1 d .
C13 C -0.0462(7) 1.0038(6) 0.2245(4) 0.0212(15) Uani 1 1 d .
H13 H -0.1325 0.9498 0.2296 0.025 Uiso 1 1 calc R
C14 C 0.0895(7) 1.0134(5) 0.2663(4) 0.0173(13) Uani 1 1 d .
C15 C 0.0857(7) 0.9403(6) 0.3216(4) 0.0198(14) Uani 1 1 d .
C16 C -0.1965(7) 1.0589(7) 0.1271(5) 0.0256(16) Uani 1 1 d .
C17 C 0.3221(12) 0.6086(8) -0.1135(6) 0.046(2) Uani 1 1 d .
H17 H 0.4197 0.6553 -0.1070 0.055 Uiso 1 1 calc R
C18 C 0.2744(15) 0.4944(9) -0.1669(7) 0.064(3) Uani 1 1 d .
H18 H 0.3402 0.4661 -0.1954 0.077 Uiso 1 1 calc R
C19 C 0.1306(15) 0.4251(8) -0.1768(6) 0.063(3) Uani 1 1 d .
H19 H 0.0995 0.3488 -0.2103 0.075 Uiso 1 1 calc R
C20 C 0.0324(15) 0.4685(8) -0.1370(6) 0.059(3) Uani 1 1 d .
C21 C -0.1198(15) 0.4057(10) -0.1428(7) 0.068(4) Uani 1 1 d .
H21 H -0.1587 0.3291 -0.1761 0.082 Uiso 1 1 calc R
C22 C -0.2068(13) 0.4535(10) -0.1020(7) 0.063(3) Uani 1 1 d .
H22 H -0.3054 0.4093 -0.1084 0.076 Uiso 1 1 calc R
C23 C -0.1563(10) 0.5707(9) -0.0481(6) 0.048(2) Uani 1 1 d .
C24 C -0.0061(9) 0.6359(7) -0.0402(5) 0.0359(19) Uani 1 1 d .
C25 C 0.0886(10) 0.5838(7) -0.0849(5) 0.039(2) Uani 1 1 d .
C26 C -0.2440(11) 0.6260(12) -0.0030(8) 0.067(3) Uani 1 1 d .
H26 H -0.3432 0.5859 -0.0057 0.080 Uiso 1 1 calc R
C27 C -0.1836(12) 0.7370(13) 0.0442(8) 0.068(3) Uani 1 1 d .
H27 H -0.2414 0.7757 0.0716 0.081 Uiso 1 1 calc R
C28 C -0.0323(11) 0.7935(9) 0.0515(6) 0.048(2) Uani 1 1 d .
H28 H 0.0097 0.8685 0.0875 0.057 Uiso 1 1 calc R
C29 C 0.3461(10) 0.7963(8) 0.3561(6) 0.043(2) Uani 1 1 d .
H29 H 0.3748 0.8735 0.3605 0.052 Uiso 1 1 calc R
C30 C 0.4430(11) 0.7408(11) 0.3344(7) 0.054(3) Uani 1 1 d .
H30 H 0.5359 0.7801 0.3250 0.065 Uiso 1 1 calc R
C31 C 0.4012(12) 0.6283(11) 0.3269(7) 0.058(3) Uani 1 1 d .
H31 H 0.4650 0.5895 0.3110 0.070 Uiso 1 1 calc R
C32 C 0.2639(11) 0.5698(8) 0.3428(6) 0.045(2) Uani 1 1 d .
C33 C 0.2139(17) 0.4553(10) 0.3361(10) 0.086(5) Uani 1 1 d .
H33 H 0.2714 0.4125 0.3155 0.104 Uiso 1 1 calc R
C34 C 0.083(2) 0.4022(11) 0.3587(12) 0.105(6) Uani 1 1 d .
H34 H 0.0588 0.3281 0.3618 0.126 Uiso 1 1 calc R
C35 C -0.0167(13) 0.4630(8) 0.3777(9) 0.065(3) Uani 1 1 d .
C36 C 0.0287(10) 0.5781(7) 0.3820(6) 0.038(2) Uani 1 1 d .
C37 C 0.1700(9) 0.6323(7) 0.3645(5) 0.0301(17) Uani 1 1 d .
C38 C -0.1593(17) 0.4145(10) 0.3958(12) 0.103(6) Uani 1 1 d .
H38 H -0.1946 0.3385 0.3950 0.124 Uiso 1 1 calc R
C39 C -0.2446(15) 0.4803(11) 0.4145(10) 0.084(4) Uani 1 1 d .
H39 H -0.3399 0.4487 0.4241 0.101 Uiso 1 1 calc R
C40 C -0.1868(11) 0.5954(9) 0.4191(7) 0.052(3) Uani 1 1 d .
H40 H -0.2440 0.6402 0.4343 0.062 Uiso 1 1 calc R
Co1 Co 0.27673(10) 0.82480(8) 0.00036(6) 0.0225(3) Uani 1 1 d .
Co2 Co 0.05807(10) 0.81969(8) 0.41922(6) 0.0195(3) Uani 1 1 d .
N1 N 0.3840(7) 1.2483(5) 0.4253(4) 0.0298(14) Uani 1 1 d .
N2 N 0.3391(7) 1.2510(6) 0.1976(5) 0.0372(17) Uani 1 1 d .
N3 N 0.2302(8) 0.6507(5) -0.0723(4) 0.0326(15) Uani 1 1 d .
N4 N 0.0528(7) 0.7459(6) 0.0102(4) 0.0334(15) Uani 1 1 d .
N5 N 0.2133(7) 0.7440(5) 0.3710(4) 0.0270(14) Uani 1 1 d .
N6 N -0.0541(7) 0.6438(5) 0.4026(4) 0.0293(14) Uani 1 1 d .
O1 O 0.3232(6) 0.9873(4) 0.1036(3) 0.0307(12) Uani 1 1 d .
O2 O 0.3502(6) 0.8404(4) 0.1333(3) 0.0320(12) Uani 1 1 d .
O3 O 0.7726(7) 0.9733(5) 0.3756(4) 0.0426(15) Uani 1 1 d .
O4 O 0.8357(6) 1.1532(5) 0.4633(3) 0.0345(13) Uani 1 1 d .
O5 O 0.4642(8) 1.3202(7) 0.4892(5) 0.074(3) Uani 1 1 d .
O6 O 0.2644(7) 1.2473(6) 0.4044(4) 0.0536(19) Uani 1 1 d .
O7 O 0.1634(6) 0.9832(4) 0.3931(3) 0.0268(11) Uani 1 1 d .
O8 O -0.0008(6) 0.8383(4) 0.2962(3) 0.0285(12) Uani 1 1 d .
O9 O -0.2990(6) 0.9676(6) 0.1164(4) 0.0427(15) Uani 1 1 d .
O10 O -0.1976(6) 1.1408(5) 0.1008(4) 0.0383(14) Uani 1 1 d .
O11 O 0.3267(8) 1.2968(10) 0.1467(8) 0.109(4) Uani 1 1 d .
O12 O 0.4501(8) 1.2800(8) 0.2422(7) 0.092(4) Uani 1 1 d .
O1W O 0.4942(6) 0.8696(4) -0.0180(4) 0.0317(12) Uani 1 1 d .
O2W O -0.1185(6) 0.8647(4) 0.4579(3) 0.0307(12) Uani 1 1 d .
H1WA H 0.5483 0.9109 -0.0430 0.046 Uiso 1 1 d R
H1WB H 0.5618 0.9006 0.0260 0.046 Uiso 1 1 d R
H2WA H -0.1540 0.8997 0.4310 0.046 Uiso 1 1 d R
H2WB H -0.1317 0.9100 0.5022 0.046 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'
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 C1 O2 123.6(6) . .
O1 C1 C2 119.7(6) . .
O2 C1 C2 116.7(6) . .
O1 C1 Co1 62.0(4) . .
O2 C1 Co1 61.8(4) . .
C2 C1 Co1 175.4(5) . .
C3 C2 C7 120.5(6) . .
C3 C2 C1 117.5(6) . .
C7 C2 C1 121.8(6) . .
C4 C3 C2 121.3(6) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 119.3(6) . .
C5 C4 C8 119.2(6) . .
C3 C4 C8 121.4(6) . .
C4 C5 C6 119.5(6) . .
C4 C5 H5 120.3 . .
C6 C5 H5 120.3 . .
C5 C6 C7 122.8(6) . .
C5 C6 N1 117.4(6) . .
C7 C6 N1 119.8(6) . .
C6 C7 C2 116.6(6) . .
C6 C7 C9 123.5(6) . .
C2 C7 C9 119.6(6) . .
O3 C8 O4 126.0(6) . .
O3 C8 C4 117.7(6) . .
O4 C8 C4 116.2(6) . .
C10 C9 C14 117.4(6) . .
C10 C9 C7 122.9(6) . .
C14 C9 C7 119.5(6) . .
C11 C10 C9 123.2(6) . .
C11 C10 N2 116.9(6) . .
C9 C10 N2 119.8(6) . .
C10 C11 C12 118.8(7) . .
C10 C11 H11 120.6 . .
C12 C11 H11 120.6 . .
C11 C12 C13 120.8(6) . .
C11 C12 C16 119.5(6) . .
C13 C12 C16 119.6(6) . .
C12 C13 C14 120.2(6) . .
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
C13 C14 C9 119.5(6) . .
C13 C14 C15 117.3(6) . .
C9 C14 C15 123.2(6) . .
O7 C15 O8 121.9(7) . .
O7 C15 C14 119.1(6) . .
O8 C15 C14 118.9(6) . .
O7 C15 Co2 61.8(4) . .
O8 C15 Co2 60.2(4) . .
C14 C15 Co2 174.7(5) . .
O9 C16 O10 127.3(7) . .
O9 C16 C12 117.4(7) . .
O10 C16 C12 115.3(7) . .
N3 C17 C18 121.1(10) . .
N3 C17 H17 119.5 . .
C18 C17 H17 119.5 . .
C19 C18 C17 119.8(11) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C18 C19 C20 120.0(9) . .
C18 C19 H19 120.0 . .
C20 C19 H19 120.0 . .
C19 C20 C25 116.8(11) . .
C19 C20 C21 125.3(10) . .
C25 C20 C21 117.9(12) . .
C22 C21 C20 121.6(10) . .
C22 C21 H21 119.2 . .
C20 C21 H21 119.2 . .
C21 C22 C23 123.2(10) . .
C21 C22 H22 118.4 . .
C23 C22 H22 118.4 . .
C26 C23 C24 117.3(10) . .
C26 C23 C22 125.6(10) . .
C24 C23 C22 117.1(10) . .
N4 C24 C23 121.8(9) . .
N4 C24 C25 118.5(7) . .
C23 C24 C25 119.7(8) . .
N3 C25 C20 123.5(10) . .
N3 C25 C24 116.0(7) . .
C20 C25 C24 120.5(9) . .
C27 C26 C23 119.7(10) . .
C27 C26 H26 120.1 . .
C23 C26 H26 120.1 . .
C26 C27 C28 118.9(12) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
N4 C28 C27 123.3(10) . .
N4 C28 H28 118.4 . .
C27 C28 H28 118.4 . .
N5 C29 C30 122.6(9) . .
N5 C29 H29 118.7 . .
C30 C29 H29 118.7 . .
C31 C30 C29 118.9(10) . .
C31 C30 H30 120.5 . .
C29 C30 H30 120.5 . .
C30 C31 C32 120.8(9) . .
C30 C31 H31 119.6 . .
C32 C31 H31 119.6 . .
C33 C32 C31 123.9(10) . .
C33 C32 C37 119.0(10) . .
C31 C32 C37 117.1(9) . .
C34 C33 C32 122.6(11) . .
C34 C33 H33 118.7 . .
C32 C33 H33 118.7 . .
C33 C34 C35 118.8(11) . .
C33 C34 H34 120.6 . .
C35 C34 H34 120.6 . .
C36 C35 C38 116.5(10) . .
C36 C35 C34 119.4(11) . .
C38 C35 C34 124.1(11) . .
N6 C36 C35 124.0(9) . .
N6 C36 C37 116.5(7) . .
C35 C36 C37 119.5(8) . .
N5 C37 C32 121.2(8) . .
N5 C37 C36 118.7(7) . .
C32 C37 C36 120.1(8) . .
C39 C38 C35 119.5(10) . .
C39 C38 H38 120.3 . .
C35 C38 H38 120.3 . .
C38 C39 C40 119.2(11) . .
C38 C39 H39 120.4 . .
C40 C39 H39 120.4 . .
N6 C40 C39 123.0(10) . .
N6 C40 H40 118.5 . .
C39 C40 H40 118.5 . .
O10 Co1 O1W 97.6(2) 2_575 .
O10 Co1 N4 85.5(3) 2_575 .
O1W Co1 N4 169.0(2) . .
O10 Co1 N3 92.0(3) 2_575 .
O1W Co1 N3 91.6(2) . .
N4 Co1 N3 77.7(3) . .
O10 Co1 O2 160.6(2) 2_575 .
O1W Co1 O2 88.5(2) . .
N4 Co1 O2 92.0(2) . .
N3 Co1 O2 106.3(2) . .
O10 Co1 O1 101.7(2) 2_575 .
O1W Co1 O1 92.1(2) . .
N4 Co1 O1 97.7(2) . .
N3 Co1 O1 165.2(2) . .
O2 Co1 O1 59.5(2) . .
O10 Co1 C1 130.9(2) 2_575 .
O1W Co1 C1 89.1(2) . .
N4 Co1 C1 96.9(2) . .
N3 Co1 C1 136.5(2) . .
O2 Co1 C1 30.3(2) . .
O1 Co1 C1 29.3(2) . .
O4 Co2 O2W 97.8(2) 2_676 .
O4 Co2 N6 92.5(3) 2_676 .
O2W Co2 N6 93.2(2) . .
O4 Co2 N5 85.6(2) 2_676 .
O2W Co2 N5 170.2(2) . .
N6 Co2 N5 77.5(2) . .
O4 Co2 O8 162.5(2) 2_676 .
O2W Co2 O8 87.5(2) . .
N6 Co2 O8 103.9(2) . .
N5 Co2 O8 91.9(2) . .
O4 Co2 O7 103.4(2) 2_676 .
O2W Co2 O7 92.3(2) . .
N6 Co2 O7 162.3(2) . .
N5 Co2 O7 95.8(2) . .
O8 Co2 O7 59.58(19) . .
O4 Co2 C15 133.0(2) 2_676 .
O2W Co2 C15 89.2(2) . .
N6 Co2 C15 133.6(2) . .
N5 Co2 C15 95.2(2) . .
O8 Co2 C15 30.0(2) . .
O7 Co2 C15 29.6(2) . .
O6 N1 O5 121.2(7) . .
O6 N1 C6 120.7(6) . .
O5 N1 C6 118.1(6) . .
O12 N2 O11 120.7(8) . .
O12 N2 C10 121.6(7) . .
O11 N2 C10 117.6(7) . .
C17 N3 C25 118.8(7) . .
C17 N3 Co1 126.2(6) . .
C25 N3 Co1 114.3(6) . .
C28 N4 C24 118.8(8) . .
C28 N4 Co1 128.1(7) . .
C24 N4 Co1 112.7(6) . .
C29 N5 C37 119.4(7) . .
C29 N5 Co2 127.8(6) . .
C37 N5 Co2 112.5(5) . .
C40 N6 C36 117.8(7) . .
C40 N6 Co2 127.6(6) . .
C36 N6 Co2 114.2(5) . .
C1 O1 Co1 88.7(4) . .
C1 O2 Co1 88.0(4) . .
C8 O4 Co2 136.3(5) . 2_676
C15 O7 Co2 88.6(4) . .
C15 O8 Co2 89.8(4) . .
C16 O10 Co1 142.1(5) . 2_575
Co1 O1W H1WA 136.4 . .
Co1 O1W H1WB 118.7 . .
H1WA O1W H1WB 89.0 . .
Co2 O2W H2WA 119.5 . .
Co2 O2W H2WB 134.9 . .
H2WA O2W H2WB 84.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.223(9) .
C1 O2 1.262(9) .
C1 C2 1.521(9) .
C1 Co1 2.502(7) .
C2 C3 1.384(9) .
C2 C7 1.409(10) .
C3 C4 1.385(10) .
C3 H3 0.9300 .
C4 C5 1.384(10) .
C4 C8 1.491(9) .
C5 C6 1.377(9) .
C5 H5 0.9300 .
C6 C7 1.402(9) .
C6 N1 1.462(9) .
C7 C9 1.481(9) .
C8 O3 1.257(9) .
C8 O4 1.263(9) .
C9 C10 1.404(10) .
C9 C14 1.412(10) .
C10 C11 1.376(10) .
C10 N2 1.463(10) .
C11 C12 1.378(11) .
C11 H11 0.9300 .
C12 C13 1.393(10) .
C12 C16 1.516(9) .
C13 C14 1.412(9) .
C13 H13 0.9300 .
C14 C15 1.483(10) .
C15 O7 1.242(8) .
C15 O8 1.253(9) .
C15 Co2 2.510(7) .
C16 O9 1.237(10) .
C16 O10 1.260(10) .
C17 N3 1.325(12) .
C17 C18 1.407(14) .
C17 H17 0.9300 .
C18 C19 1.372(18) .
C18 H18 0.9300 .
C19 C20 1.377(18) .
C19 H19 0.9300 .
C20 C25 1.410(12) .
C20 C21 1.428(18) .
C21 C22 1.320(19) .
C21 H21 0.9300 .
C22 C23 1.439(16) .
C22 H22 0.9300 .
C23 C26 1.411(17) .
C23 C24 1.413(12) .
C24 N4 1.349(11) .
C24 C25 1.440(13) .
C25 N3 1.341(11) .
C26 C27 1.346(18) .
C26 H26 0.9300 .
C27 C28 1.402(15) .
C27 H27 0.9300 .
C28 N4 1.307(12) .
C28 H28 0.9300 .
C29 N5 1.326(11) .
C29 C30 1.375(14) .
C29 H29 0.9300 .
C30 C31 1.352(16) .
C30 H30 0.9300 .
C31 C32 1.390(15) .
C31 H31 0.9300 .
C32 C33 1.377(16) .
C32 C37 1.412(11) .
C33 C34 1.37(2) .
C33 H33 0.9300 .
C34 C35 1.442(17) .
C34 H34 0.9300 .
C35 C36 1.395(12) .
C35 C38 1.417(17) .
C36 N6 1.351(11) .
C36 C37 1.418(12) .
C37 N5 1.345(10) .
C38 C39 1.370(19) .
C38 H38 0.9300 .
C39 C40 1.395(16) .
C39 H39 0.9300 .
C40 N6 1.324(11) .
C40 H40 0.9300 .
Co1 O10 2.021(5) 2_575
Co1 O1W 2.077(6) .
Co1 N4 2.130(7) .
Co1 N3 2.131(6) .
Co1 O2 2.205(5) .
Co1 O1 2.209(5) .
Co2 O4 2.031(5) 2_676
Co2 O2W 2.076(5) .
Co2 N6 2.119(6) .
Co2 N5 2.143(6) .
Co2 O8 2.179(5) .
Co2 O7 2.212(5) .
N1 O6 1.196(9) .
N1 O5 1.220(9) .
N2 O12 1.163(9) .
N2 O11 1.179(10) .
O4 Co2 2.031(5) 2_676
O10 Co1 2.021(5) 2_575
O1W H1WA 0.8364 .
O1W H1WB 0.8589 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
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
O1 C1 C2 C3 -132.7(7) . .
O2 C1 C2 C3 47.1(9) . .
O1 C1 C2 C7 41.9(10) . .
O2 C1 C2 C7 -138.3(7) . .
C7 C2 C3 C4 0.1(10) . .
C1 C2 C3 C4 174.8(6) . .
C2 C3 C4 C5 -0.7(11) . .
C2 C3 C4 C8 177.2(7) . .
C3 C4 C5 C6 1.1(11) . .
C8 C4 C5 C6 -176.8(6) . .
C4 C5 C6 C7 -1.0(11) . .
C4 C5 C6 N1 -179.9(6) . .
C5 C6 C7 C2 0.3(10) . .
N1 C6 C7 C2 179.2(6) . .
C5 C6 C7 C9 174.6(6) . .
N1 C6 C7 C9 -6.5(10) . .
C3 C2 C7 C6 0.1(9) . .
C1 C2 C7 C6 -174.4(6) . .
C3 C2 C7 C9 -174.4(6) . .
C1 C2 C7 C9 11.1(9) . .
C5 C4 C8 O3 154.5(7) . .
C3 C4 C8 O3 -23.3(11) . .
C5 C4 C8 O4 -22.6(10) . .
C3 C4 C8 O4 159.5(7) . .
C6 C7 C9 C10 93.1(8) . .
C2 C7 C9 C10 -92.8(8) . .
C6 C7 C9 C14 -92.2(8) . .
C2 C7 C9 C14 81.9(8) . .
C14 C9 C10 C11 -0.6(10) . .
C7 C9 C10 C11 174.2(7) . .
C14 C9 C10 N2 176.9(6) . .
C7 C9 C10 N2 -8.2(10) . .
C9 C10 C11 C12 -0.7(11) . .
N2 C10 C11 C12 -178.4(7) . .
C10 C11 C12 C13 0.9(11) . .
C10 C11 C12 C16 -175.2(7) . .
C11 C12 C13 C14 0.3(10) . .
C16 C12 C13 C14 176.4(6) . .
C12 C13 C14 C9 -1.7(10) . .
C12 C13 C14 C15 176.1(6) . .
C10 C9 C14 C13 1.8(9) . .
C7 C9 C14 C13 -173.2(6) . .
C10 C9 C14 C15 -175.8(6) . .
C7 C9 C14 C15 9.1(10) . .
C13 C14 C15 O7 -135.1(7) . .
C9 C14 C15 O7 42.6(9) . .
C13 C14 C15 O8 41.8(9) . .
C9 C14 C15 O8 -140.5(7) . .
C11 C12 C16 O9 159.7(7) . .
C13 C12 C16 O9 -16.4(10) . .
C11 C12 C16 O10 -19.1(10) . .
C13 C12 C16 O10 164.8(7) . .
N3 C17 C18 C19 0.0(17) . .
C17 C18 C19 C20 2.4(17) . .
C18 C19 C20 C25 -2.1(15) . .
C18 C19 C20 C21 179.5(10) . .
C19 C20 C21 C22 179.4(10) . .
C25 C20 C21 C22 1.1(15) . .
C20 C21 C22 C23 -0.9(17) . .
C21 C22 C23 C26 -179.8(11) . .
C21 C22 C23 C24 0.5(15) . .
C26 C23 C24 N4 1.6(13) . .
C22 C23 C24 N4 -178.6(8) . .
C26 C23 C24 C25 180.0(8) . .
C22 C23 C24 C25 -0.3(13) . .
C19 C20 C25 N3 -0.5(13) . .
C21 C20 C25 N3 178.0(8) . .
C19 C20 C25 C24 -179.4(8) . .
C21 C20 C25 C24 -0.9(13) . .
N4 C24 C25 N3 0.0(11) . .
C23 C24 C25 N3 -178.4(8) . .
N4 C24 C25 C20 178.9(8) . .
C23 C24 C25 C20 0.5(12) . .
C24 C23 C26 C27 0.9(16) . .
C22 C23 C26 C27 -178.8(11) . .
C23 C26 C27 C28 -3.8(18) . .
C26 C27 C28 N4 4.6(17) . .
N5 C29 C30 C31 0.8(15) . .
C29 C30 C31 C32 -1.5(16) . .
C30 C31 C32 C33 179.8(12) . .
C30 C31 C32 C37 1.7(15) . .
C31 C32 C33 C34 174.6(15) . .
C37 C32 C33 C34 -7(2) . .
C32 C33 C34 C35 10(3) . .
C33 C34 C35 C36 -7(2) . .
C33 C34 C35 C38 175.3(17) . .
C38 C35 C36 N6 0.4(19) . .
C34 C35 C36 N6 -177.2(12) . .
C38 C35 C36 C37 -179.9(12) . .
C34 C35 C36 C37 2.4(19) . .
C33 C32 C37 N5 -179.4(11) . .
C31 C32 C37 N5 -1.2(13) . .
C33 C32 C37 C36 2.2(15) . .
C31 C32 C37 C36 -179.6(9) . .
N6 C36 C37 N5 1.3(12) . .
C35 C36 C37 N5 -178.4(9) . .
N6 C36 C37 C32 179.7(8) . .
C35 C36 C37 C32 0.0(14) . .
C36 C35 C38 C39 1(2) . .
C34 C35 C38 C39 178.8(17) . .
C35 C38 C39 C40 -3(3) . .
C38 C39 C40 N6 3(2) . .
O1 C1 Co1 O10 -3.4(6) . 2_575
O2 C1 Co1 O10 172.2(4) . 2_575
O1 C1 Co1 O1W 95.9(4) . .
O2 C1 Co1 O1W -88.5(4) . .
O1 C1 Co1 N4 -93.4(4) . .
O2 C1 Co1 N4 82.2(4) . .
O1 C1 Co1 N3 -172.7(4) . .
O2 C1 Co1 N3 2.9(6) . .
O1 C1 Co1 O2 -175.6(7) . .
O2 C1 Co1 O1 175.6(7) . .
O7 C15 Co2 O4 -3.7(5) . 2_676
O8 C15 Co2 O4 173.6(4) . 2_676
O7 C15 Co2 O2W 96.2(4) . .
O8 C15 Co2 O2W -86.5(4) . .
O7 C15 Co2 N6 -170.2(4) . .
O8 C15 Co2 N6 7.1(5) . .
O7 C15 Co2 N5 -92.6(4) . .
O8 C15 Co2 N5 84.7(4) . .
O7 C15 Co2 O8 -177.3(7) . .
O8 C15 Co2 O7 177.3(7) . .
C5 C6 N1 O6 -169.0(8) . .
C7 C6 N1 O6 12.1(11) . .
C5 C6 N1 O5 11.6(11) . .
C7 C6 N1 O5 -167.3(8) . .
C11 C10 N2 O12 163.6(10) . .
C9 C10 N2 O12 -14.1(13) . .
C11 C10 N2 O11 -12.0(13) . .
C9 C10 N2 O11 170.2(10) . .
C18 C17 N3 C25 -2.6(14) . .
C18 C17 N3 Co1 -173.1(8) . .
C20 C25 N3 C17 2.9(13) . .
C24 C25 N3 C17 -178.2(8) . .
C20 C25 N3 Co1 174.5(7) . .
C24 C25 N3 Co1 -6.6(9) . .
O10 Co1 N3 C17 93.5(8) 2_575 .
O1W Co1 N3 C17 -4.1(7) . .
N4 Co1 N3 C17 178.5(8) . .
O2 Co1 N3 C17 -93.0(8) . .
O1 Co1 N3 C17 -108.5(11) . .
C1 Co1 N3 C17 -94.5(8) . .
O10 Co1 N3 C25 -77.4(6) 2_575 .
O1W Co1 N3 C25 -175.0(6) . .
N4 Co1 N3 C25 7.6(6) . .
O2 Co1 N3 C25 96.1(6) . .
O1 Co1 N3 C25 80.6(11) . .
C1 Co1 N3 C25 94.6(6) . .
C27 C28 N4 C24 -2.1(14) . .
C27 C28 N4 Co1 170.9(8) . .
C23 C24 N4 C28 -1.0(12) . .
C25 C24 N4 C28 -179.4(8) . .
C23 C24 N4 Co1 -175.1(6) . .
C25 C24 N4 Co1 6.5(9) . .
O10 Co1 N4 C28 -87.7(8) 2_575 .
O1W Co1 N4 C28 165.7(11) . .
N3 Co1 N4 C28 179.3(8) . .
O2 Co1 N4 C28 73.0(8) . .
O1 Co1 N4 C28 13.6(8) . .
C1 Co1 N4 C28 43.1(8) . .
O10 Co1 N4 C24 85.7(6) 2_575 .
O1W Co1 N4 C24 -21.0(16) . .
N3 Co1 N4 C24 -7.4(5) . .
O2 Co1 N4 C24 -113.6(6) . .
O1 Co1 N4 C24 -173.1(5) . .
C1 Co1 N4 C24 -143.6(6) . .
C30 C29 N5 C37 -0.3(13) . .
C30 C29 N5 Co2 172.2(7) . .
C32 C37 N5 C29 0.5(12) . .
C36 C37 N5 C29 178.9(8) . .
C32 C37 N5 Co2 -173.1(6) . .
C36 C37 N5 Co2 5.3(9) . .
O4 Co2 N5 C29 -86.2(7) 2_676 .
N6 Co2 N5 C29 -179.7(7) . .
O8 Co2 N5 C29 76.5(7) . .
O7 Co2 N5 C29 16.9(7) . .
C15 Co2 N5 C29 46.6(7) . .
O4 Co2 N5 C37 86.7(5) 2_676 .
N6 Co2 N5 C37 -6.8(5) . .
O8 Co2 N5 C37 -110.6(5) . .
O7 Co2 N5 C37 -170.2(5) . .
C15 Co2 N5 C37 -140.4(5) . .
C39 C40 N6 C36 -1.1(16) . .
C39 C40 N6 Co2 -172.9(10) . .
C35 C36 N6 C40 -0.5(15) . .
C37 C36 N6 C40 179.8(8) . .
C35 C36 N6 Co2 172.3(9) . .
C37 C36 N6 Co2 -7.3(10) . .
O4 Co2 N6 C40 94.7(8) 2_676 .
O2W Co2 N6 C40 -3.3(8) . .
N5 Co2 N6 C40 179.7(9) . .
O8 Co2 N6 C40 -91.5(8) . .
O7 Co2 N6 C40 -111.2(10) . .
C15 Co2 N6 C40 -95.2(8) . .
O4 Co2 N6 C36 -77.4(6) 2_676 .
O2W Co2 N6 C36 -175.4(6) . .
N5 Co2 N6 C36 7.6(6) . .
O8 Co2 N6 C36 96.4(6) . .
O7 Co2 N6 C36 76.7(10) . .
C15 Co2 N6 C36 92.8(6) . .
O2 C1 O1 Co1 -4.6(7) . .
C2 C1 O1 Co1 175.1(6) . .
O10 Co1 O1 C1 177.4(4) 2_575 .
O1W Co1 O1 C1 -84.5(4) . .
N4 Co1 O1 C1 90.4(4) . .
N3 Co1 O1 C1 19.8(11) . .
O2 Co1 O1 C1 2.6(4) . .
O1 C1 O2 Co1 4.6(7) . .
C2 C1 O2 Co1 -175.1(5) . .
O10 Co1 O2 C1 -18.0(9) 2_575 .
O1W Co1 O2 C1 90.8(4) . .
N4 Co1 O2 C1 -100.2(4) . .
N3 Co1 O2 C1 -177.9(4) . .
O1 Co1 O2 C1 -2.5(4) . .
O3 C8 O4 Co2 -41.2(12) . 2_676
C4 C8 O4 Co2 135.8(6) . 2_676
O8 C15 O7 Co2 -2.8(7) . .
C14 C15 O7 Co2 174.0(5) . .
O4 Co2 O7 C15 177.2(4) 2_676 .
O2W Co2 O7 C15 -84.2(4) . .
N6 Co2 O7 C15 23.8(9) . .
N5 Co2 O7 C15 90.3(4) . .
O8 Co2 O7 C15 1.6(4) . .
O7 C15 O8 Co2 2.8(7) . .
C14 C15 O8 Co2 -174.0(5) . .
O4 Co2 O8 C15 -15.8(9) 2_676 .
O2W Co2 O8 C15 92.6(4) . .
N6 Co2 O8 C15 -174.7(4) . .
N5 Co2 O8 C15 -97.2(4) . .
O7 Co2 O8 C15 -1.5(4) . .
O9 C16 O10 Co1 -38.4(14) . 2_575
C12 C16 O10 Co1 140.3(7) . 2_575
