#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:00:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180022 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/16/7031620.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_7031620
loop_
_publ_author_name
'Han, Min-Le'
'Duan, Ya-Ping'
'Li, Dong-Sheng'
'Wang, Hai-Bin'
'Zhao, Jun'
'Wang, Yao-Yu'
_publ_section_title
;
 Positional isomeric tunable two Co(ii) 6-connected 3-D frameworks with
 pentanuclear to binuclear units: structures, ion-exchange and magnetic
 properties.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15450
_journal_page_last               15456
_journal_paper_doi               10.1039/c4dt01086h
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C86 H82 Cl2 Co5 N16 O22'
_chemical_formula_weight         2057.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.020(8)
_cell_angle_beta                 94.659(5)
_cell_angle_gamma                101.286(6)
_cell_formula_units_Z            1
_cell_length_a                   11.949(6)
_cell_length_b                   12.429(5)
_cell_length_c                   16.064(7)
_cell_measurement_temperature    296(2)
_cell_volume                     2326.1(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0463
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21213
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.8552
_exptl_absorpt_correction_T_min  0.8160
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1055
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     632
_refine_ls_number_reflns         8637
_refine_ls_number_restraints     386
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0562
_refine_ls_R_factor_gt           0.0499
_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)+(0.0832P)²+1.8006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1403
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                7558
_reflns_number_total             8637
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01086h2.cif
_cod_data_source_block           z
_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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031619--7031620.cif.
;
_cod_original_cell_volume        2326.2(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7031620
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O8 O 0.9018(7) 0.2967(6) 1.0098(5) 0.153(2) Uani 0.702(4) 1 d PDU A 1
O9 O 0.9079(5) 0.1224(5) 0.9605(4) 0.1089(18) Uani 0.702(4) 1 d PDU A 1
O10 O 0.7339(4) 0.1800(6) 0.9542(5) 0.123(2) Uani 0.702(4) 1 d PDU A 1
O11 O 0.8684(7) 0.2504(7) 0.8695(4) 0.150(2) Uani 0.702(4) 1 d PDU A 1
O8' O 0.8638(14) 0.3203(8) 0.9278(10) 0.153(2) Uani 0.298(4) 1 d PDU A 2
O9' O 0.9534(9) 0.1924(12) 0.9867(9) 0.1089(18) Uani 0.298(4) 1 d PDU A 2
O10' O 0.7744(10) 0.2034(13) 1.0188(8) 0.123(2) Uani 0.298(4) 1 d PDU A 2
O11' O 0.8005(13) 0.1377(11) 0.8875(7) 0.150(2) Uani 0.298(4) 1 d PDU A 2
Co1 Co 0.5000 0.5000 0.5000 0.02818(15) Uani 1 2 d S . .
Co2 Co 0.65295(3) 0.69900(3) 0.42720(2) 0.03128(14) Uani 1 1 d . . .
Co3 Co 0.44793(4) 0.47437(3) 0.30432(3) 0.03367(14) Uani 1 1 d . . .
Cl1 Cl 0.85018(11) 0.21419(13) 0.95211(10) 0.0843(4) Uani 1 1 d DU . .
O1 O 0.4654(2) 0.31490(18) 0.34274(14) 0.0442(6) Uani 1 1 d . . .
O2 O 0.48264(19) 0.33057(17) 0.48281(13) 0.0356(5) Uani 1 1 d . . .
O3 O 0.4163(2) -0.37817(19) 0.27268(16) 0.0513(7) Uani 1 1 d . . .
O4 O 0.5370(2) -0.24103(19) 0.34860(15) 0.0430(6) Uani 1 1 d . . .
O5 O 0.58134(18) 0.53602(16) 0.39240(12) 0.0301(4) Uani 1 1 d . . .
H5A H 0.6367 0.4981 0.3972 0.045 Uiso 1 1 d R . .
O6 O 0.23159(19) 0.3601(2) 0.48458(15) 0.0431(6) Uani 1 1 d . . .
O7 O 0.34724(18) 0.49059(18) 0.42283(14) 0.0365(5) Uani 1 1 d . . .
N1 N 0.5495(3) 0.4477(2) 0.20419(17) 0.0436(7) Uani 1 1 d . . .
N2 N 0.5854(3) 0.3911(3) 0.07808(19) 0.0523(8) Uani 1 1 d . . .
N3 N 0.1635(3) 0.2675(3) -0.21325(19) 0.0587(9) Uani 1 1 d . . .
N4 N 0.2275(2) 0.2922(2) -0.33670(17) 0.0405(6) Uani 1 1 d . . .
N5 N 0.2983(3) 0.3937(3) 0.23085(18) 0.0459(7) Uani 1 1 d . . .
N6 N 0.1803(3) 0.2587(3) 0.1563(2) 0.0653(10) Uani 1 1 d . . .
N7 N 0.1776(3) -0.0057(3) 0.4451(2) 0.0546(8) Uani 1 1 d . . .
N8 N 0.2768(3) 0.1391(2) 0.52080(19) 0.0425(7) Uani 1 1 d . . .
C1 C 0.4843(3) 0.2796(2) 0.4121(2) 0.0332(6) Uani 1 1 d . . .
C2 C 0.5197(4) 0.1688(3) 0.4181(2) 0.0477(9) Uani 1 1 d . . .
H2A H 0.5994 0.1822 0.4405 0.057 Uiso 1 1 calc R . .
H2B H 0.4750 0.1285 0.4585 0.057 Uiso 1 1 calc R . .
C3 C 0.5068(3) 0.0960(3) 0.3386(2) 0.0423(8) Uani 1 1 d U . .
C4 C 0.4443(3) -0.0101(3) 0.3353(3) 0.0486(8) Uani 1 1 d U . .
H4 H 0.4039 -0.0329 0.3805 0.058 Uiso 1 1 calc R . .
C5 C 0.4399(4) -0.0837(3) 0.2670(3) 0.0616(11) Uani 1 1 d U . .
C6 C 0.5016(5) -0.0483(4) 0.2012(3) 0.0776(13) Uani 1 1 d U . .
H6 H 0.5011 -0.0968 0.1551 0.093 Uiso 1 1 calc R . .
C7 C 0.5638(5) 0.0572(4) 0.2026(3) 0.0753(13) Uani 1 1 d U . .
H7 H 0.6040 0.0797 0.1573 0.090 Uiso 1 1 calc R . .
C8 C 0.5668(4) 0.1304(3) 0.2715(3) 0.0578(10) Uani 1 1 d U . .
H8 H 0.6088 0.2019 0.2725 0.069 Uiso 1 1 calc R . .
C9 C 0.3774(4) -0.2015(4) 0.2676(4) 0.0841(16) Uani 1 1 d U . .
H9A H 0.3445 -0.2270 0.2111 0.101 Uiso 1 1 calc R . .
H9B H 0.3146 -0.2039 0.3025 0.101 Uiso 1 1 calc R . .
C10 C 0.4510(3) -0.2802(3) 0.2987(2) 0.0414(8) Uani 1 1 d . . .
C11 C 0.5052(3) 0.4090(3) 0.1277(2) 0.0514(9) Uani 1 1 d . . .
H11 H 0.4272 0.3957 0.1105 0.062 Uiso 1 1 calc R . .
C12 C 0.6646(4) 0.4534(4) 0.2020(3) 0.0614(11) Uani 1 1 d . . .
H12 H 0.7193 0.4776 0.2471 0.074 Uiso 1 1 calc R . .
C13 C 0.6881(4) 0.4188(4) 0.1251(3) 0.0632(11) Uani 1 1 d . . .
H13 H 0.7598 0.4149 0.1080 0.076 Uiso 1 1 calc R . .
C14 C 0.5639(4) 0.3524(4) -0.0118(2) 0.0620(11) Uani 1 1 d . . .
H14A H 0.6282 0.3224 -0.0290 0.074 Uiso 1 1 calc R . .
H14B H 0.5568 0.4140 -0.0452 0.074 Uiso 1 1 calc R . .
C15 C 0.4561(4) 0.2658(3) -0.0269(2) 0.0532(10) Uani 1 1 d . . .
C16 C 0.3586(4) 0.2877(4) -0.0701(2) 0.0548(10) Uani 1 1 d . . .
H16 H 0.3603 0.3568 -0.0900 0.066 Uiso 1 1 calc R . .
C17 C 0.2576(4) 0.2074(5) -0.0841(2) 0.0673(13) Uani 1 1 d . . .
C18 C 0.2569(5) 0.1057(5) -0.0514(3) 0.0795(16) Uani 1 1 d . . .
H18 H 0.1911 0.0508 -0.0597 0.095 Uiso 1 1 calc R . .
C19 C 0.3545(6) 0.0861(4) -0.0065(3) 0.0819(16) Uani 1 1 d . . .
H19 H 0.3531 0.0186 0.0163 0.098 Uiso 1 1 calc R . .
C20 C 0.4523(5) 0.1651(4) 0.0045(3) 0.0704(13) Uani 1 1 d . . .
H20 H 0.5174 0.1503 0.0337 0.084 Uiso 1 1 calc R . .
C21 C 0.1507(4) 0.2325(7) -0.1270(3) 0.099(2) Uani 1 1 d . . .
H21A H 0.0902 0.1675 -0.1293 0.118 Uiso 1 1 calc R . .
H21B H 0.1273 0.2903 -0.0938 0.118 Uiso 1 1 calc R . .
C22 C 0.2455(3) 0.2550(4) -0.2622(2) 0.0525(9) Uani 1 1 d . . .
H22 H 0.3079 0.2239 -0.2459 0.063 Uiso 1 1 calc R . .
C23 C 0.1272(3) 0.3297(3) -0.3351(2) 0.0508(9) Uani 1 1 d . . .
H23 H 0.0921 0.3602 -0.3792 0.061 Uiso 1 1 calc R . .
C24 C 0.0874(3) 0.3152(4) -0.2593(3) 0.0612(11) Uani 1 1 d . . .
H24 H 0.0210 0.3340 -0.2418 0.073 Uiso 1 1 calc R . .
C25 C 0.2702(4) 0.2858(3) 0.2145(2) 0.0541(10) Uani 1 1 d . . .
H25 H 0.3077 0.2356 0.2400 0.065 Uiso 1 1 calc R . .
C26 C 0.1502(4) 0.3541(5) 0.1337(3) 0.0746(14) Uani 1 1 d . . .
H26 H 0.0907 0.3608 0.0944 0.090 Uiso 1 1 calc R . .
C27 C 0.2238(4) 0.4377(4) 0.1795(3) 0.0612(11) Uani 1 1 d . . .
H27 H 0.2237 0.5122 0.1765 0.073 Uiso 1 1 calc R . .
C28 C 0.1222(5) 0.1446(4) 0.1280(3) 0.0801(16) Uani 1 1 d . . .
H28A H 0.1788 0.1019 0.1144 0.096 Uiso 1 1 calc R . .
H28B H 0.0713 0.1453 0.0779 0.096 Uiso 1 1 calc R . .
C29 C 0.0540(4) 0.0919(4) 0.1956(3) 0.0584(11) Uani 1 1 d . . .
C30 C 0.1023(4) 0.0310(4) 0.2513(3) 0.0637(12) Uani 1 1 d . . .
H30 H 0.1761 0.0203 0.2450 0.076 Uiso 1 1 calc R . .
C31 C 0.0464(4) -0.0156(3) 0.3168(3) 0.0592(11) Uani 1 1 d . . .
C32 C -0.0631(4) -0.0013(4) 0.3241(3) 0.0748(14) Uani 1 1 d . . .
H32 H -0.1025 -0.0310 0.3679 0.090 Uiso 1 1 calc R . .
C33 C -0.1158(4) 0.0566(5) 0.2676(4) 0.0871(17) Uani 1 1 d . . .
H33 H -0.1914 0.0629 0.2722 0.104 Uiso 1 1 calc R . .
C34 C -0.0566(5) 0.1062(5) 0.2032(4) 0.0791(14) Uani 1 1 d . . .
H34 H -0.0911 0.1479 0.1663 0.095 Uiso 1 1 calc R . .
C35 C 0.1027(5) -0.0783(4) 0.3786(3) 0.0848(17) Uani 1 1 d . . .
H35A H 0.0442 -0.1280 0.4039 0.102 Uiso 1 1 calc R . .
H35B H 0.1480 -0.1223 0.3495 0.102 Uiso 1 1 calc R . .
C36 C 0.2030(4) 0.1053(3) 0.4552(3) 0.0528(10) Uani 1 1 d . . .
H36 H 0.1723 0.1516 0.4202 0.063 Uiso 1 1 calc R . .
C37 C 0.2990(3) 0.0458(3) 0.5542(3) 0.0507(9) Uani 1 1 d . . .
H37 H 0.3485 0.0441 0.6016 0.061 Uiso 1 1 calc R . .
C38 C 0.2385(4) -0.0433(3) 0.5081(3) 0.0566(10) Uani 1 1 d . . .
H38 H 0.2384 -0.1165 0.5177 0.068 Uiso 1 1 calc R . .
C39 C 0.2496(3) 0.4379(3) 0.43818(19) 0.0351(7) Uani 1 1 d . B .
C40 C 0.1468(3) 0.4792(4) 0.4001(3) 0.0603(11) Uani 1 1 d D . .
H40A H 0.1441 0.4648 0.3406 0.072 Uiso 1 1 d R B .
H40B H 0.1628 0.5577 0.4109 0.072 Uiso 1 1 d R . .
C41 C 0.0344(6) 0.4381(7) 0.4219(5) 0.0513(16) Uani 0.50 1 d PU B -1
C42 C 0.001(2) 0.4902(19) 0.4925(14) 0.044(2) Uani 0.50 1 d PU B -1
H42A H 0.0512 0.5522 0.5230 0.052 Uiso 0.50 1 d PR B -1
C43 C -0.1058(6) 0.4612(6) 0.5220(4) 0.0433(14) Uani 0.50 1 d PU . -1
C44 C -0.1812(7) 0.3706(7) 0.4778(6) 0.0589(18) Uani 0.50 1 d PU B -1
H44 H -0.2529 0.3458 0.4962 0.071 Uiso 0.50 1 calc PR B -1
C45 C -0.1505(8) 0.3184(8) 0.4080(7) 0.072(2) Uani 0.50 1 d PU B -1
H45 H -0.2025 0.2609 0.3784 0.086 Uiso 0.50 1 calc PR B -1
C46 C -0.0422(8) 0.3514(8) 0.3819(6) 0.066(2) Uani 0.50 1 d PU B -1
H46 H -0.0213 0.3137 0.3361 0.079 Uiso 0.50 1 calc PR B -1
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Co1 O2 180.000(1) . 2_666
O2 Co1 O5 95.87(8) . .
O2 Co1 O5 84.13(8) 2_666 .
O2 Co1 O5 84.13(8) . 2_666
O2 Co1 O5 95.87(8) 2_666 2_666
O5 Co1 O5 180.000(1) . 2_666
O2 Co1 O7 89.88(9) . .
O2 Co1 O7 90.12(9) 2_666 .
O5 Co1 O7 85.29(9) . .
O5 Co1 O7 94.71(9) 2_666 .
O2 Co1 O7 90.12(9) . 2_666
O2 Co1 O7 89.88(9) 2_666 2_666
O5 Co1 O7 94.71(9) . 2_666
O5 Co1 O7 85.29(9) 2_666 2_666
O7 Co1 O7 180.000(1) . 2_666
O5 Co2 O4 94.10(9) . 1_565
O5 Co2 N4 93.08(10) . 2_665
O4 Co2 N4 92.53(11) 1_565 2_665
O5 Co2 N8 172.51(10) . 2_666
O4 Co2 N8 90.18(11) 1_565 2_666
N4 Co2 N8 92.86(12) 2_665 2_666
O5 Co2 O6 87.05(9) . 2_666
O4 Co2 O6 176.46(10) 1_565 2_666
N4 Co2 O6 90.76(11) 2_665 2_666
N8 Co2 O6 88.32(11) 2_666 2_666
O5 Co2 O2 80.22(8) . 2_666
O4 Co2 O2 87.58(10) 1_565 2_666
N4 Co2 O2 173.29(9) 2_665 2_666
N8 Co2 O2 93.85(10) 2_666 2_666
O6 Co2 O2 89.32(9) 2_666 2_666
O3 Co3 O5 96.08(9) 1_565 .
O3 Co3 N5 90.26(12) 1_565 .
O5 Co3 N5 169.64(10) . .
O3 Co3 N1 97.42(12) 1_565 .
O5 Co3 N1 96.77(10) . .
N5 Co3 N1 90.50(12) . .
O3 Co3 O1 174.41(11) 1_565 .
O5 Co3 O1 86.16(9) . .
N5 Co3 O1 86.81(11) . .
N1 Co3 O1 87.37(11) . .
O3 Co3 O7 88.40(10) 1_565 .
O5 Co3 O7 79.84(9) . .
N5 Co3 O7 92.20(11) . .
N1 Co3 O7 173.57(10) . .
O1 Co3 O7 86.95(9) . .
O8 Cl1 O10 115.7(4) . .
O8 Cl1 O8' 62.6(7) . .
O10 Cl1 O8' 104.8(8) . .
O8 Cl1 O11' 174.3(7) . .
O10 Cl1 O11' 66.8(7) . .
O8' Cl1 O11' 112.0(6) . .
O8 Cl1 O9' 70.1(7) . .
O10 Cl1 O9' 140.6(7) . .
O8' Cl1 O9' 111.3(6) . .
O11' Cl1 O9' 111.6(6) . .
O8 Cl1 O11 108.8(4) . .
O10 Cl1 O11 107.0(4) . .
O8' Cl1 O11 52.8(7) . .
O11' Cl1 O11 65.5(6) . .
O9' Cl1 O11 107.2(7) . .
O8 Cl1 O9 108.6(4) . .
O10 Cl1 O9 110.7(4) . .
O8' Cl1 O9 143.1(7) . .
O11' Cl1 O9 74.4(7) . .
O9' Cl1 O9 40.4(6) . .
O11 Cl1 O9 105.6(4) . .
O8 Cl1 O10' 76.6(7) . .
O10 Cl1 O10' 46.0(6) . .
O8' Cl1 O10' 108.2(6) . .
O11' Cl1 O10' 107.7(6) . .
O9' Cl1 O10' 105.7(6) . .
O11 Cl1 O10' 146.4(7) . .
O9 Cl1 O10' 103.6(7) . .
C1 O1 Co3 132.8(2) . .
C1 O2 Co1 123.8(2) . .
C1 O2 Co2 128.1(2) . 2_666
Co1 O2 Co2 92.10(8) . 2_666
C10 O3 Co3 136.5(2) . 1_545
C10 O4 Co2 137.0(2) . 1_545
Co3 O5 Co2 128.06(10) . .
Co3 O5 Co1 99.36(9) . .
Co2 O5 Co1 97.48(8) . .
Co3 O5 H5A 116.1 . .
Co2 O5 H5A 107.8 . .
Co1 O5 H5A 101.7 . .
C39 O6 Co2 130.4(2) . 2_666
C39 O7 Co1 124.6(2) . .
C39 O7 Co3 129.4(2) . .
Co1 O7 Co3 89.50(9) . .
C11 N1 C12 104.1(3) . .
C11 N1 Co3 123.4(3) . .
C12 N1 Co3 132.1(2) . .
C11 N2 C13 106.9(3) . .
C11 N2 C14 125.4(3) . .
C13 N2 C14 127.7(3) . .
C22 N3 C24 106.7(3) . .
C22 N3 C21 128.0(4) . .
C24 N3 C21 125.2(4) . .
C22 N4 C23 105.5(3) . .
C22 N4 Co2 122.8(3) . 2_665
C23 N4 Co2 131.4(2) . 2_665
C25 N5 C27 106.2(3) . .
C25 N5 Co3 123.9(3) . .
C27 N5 Co3 129.0(3) . .
C25 N6 C26 107.3(4) . .
C25 N6 C28 124.8(4) . .
C26 N6 C28 127.7(4) . .
C36 N7 C38 107.0(3) . .
C36 N7 C35 129.4(4) . .
C38 N7 C35 123.6(4) . .
C36 N8 C37 105.6(3) . .
C36 N8 Co2 130.0(3) . 2_666
C37 N8 Co2 124.4(2) . 2_666
O1 C1 O2 125.8(3) . .
O1 C1 C2 120.1(3) . .
O2 C1 C2 113.9(3) . .
C3 C2 C1 117.2(3) . .
C3 C2 H2A 108.0 . .
C1 C2 H2A 108.0 . .
C3 C2 H2B 108.0 . .
C1 C2 H2B 108.0 . .
H2A C2 H2B 107.2 . .
C4 C3 C8 119.2(4) . .
C4 C3 C2 119.9(3) . .
C8 C3 C2 120.5(4) . .
C3 C4 C5 122.1(4) . .
C3 C4 H4 118.9 . .
C5 C4 H4 118.9 . .
C6 C5 C4 117.8(4) . .
C6 C5 C9 121.1(4) . .
C4 C5 C9 120.9(5) . .
C7 C6 C5 121.3(4) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C6 C7 C8 120.2(5) . .
C6 C7 H7 119.9 . .
C8 C7 H7 119.9 . .
C3 C8 C7 119.4(4) . .
C3 C8 H8 120.3 . .
C7 C8 H8 120.3 . .
C5 C9 C10 114.8(4) . .
C5 C9 H9A 108.6 . .
C10 C9 H9A 108.6 . .
C5 C9 H9B 108.6 . .
C10 C9 H9B 108.6 . .
H9A C9 H9B 107.6 . .
O3 C10 O4 127.4(3) . .
O3 C10 C9 115.3(3) . .
O4 C10 C9 117.4(3) . .
N1 C11 N2 112.3(4) . .
N1 C11 H11 123.8 . .
N2 C11 H11 123.8 . .
C13 C12 N1 110.7(4) . .
C13 C12 H12 124.7 . .
N1 C12 H12 124.7 . .
C12 C13 N2 105.9(4) . .
C12 C13 H13 127.0 . .
N2 C13 H13 127.0 . .
N2 C14 C15 110.5(3) . .
N2 C14 H14A 109.6 . .
C15 C14 H14A 109.6 . .
N2 C14 H14B 109.6 . .
C15 C14 H14B 109.6 . .
H14A C14 H14B 108.1 . .
C20 C15 C16 119.3(4) . .
C20 C15 C14 119.9(4) . .
C16 C15 C14 120.8(4) . .
C15 C16 C17 121.1(4) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C18 C17 C16 118.0(5) . .
C18 C17 C21 120.6(5) . .
C16 C17 C21 121.2(5) . .
C19 C18 C17 120.1(5) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C20 C19 C18 120.5(5) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C19 C20 C15 121.0(5) . .
C19 C20 H20 119.5 . .
C15 C20 H20 119.5 . .
N3 C21 C17 113.8(4) . .
N3 C21 H21A 108.8 . .
C17 C21 H21A 108.8 . .
N3 C21 H21B 108.8 . .
C17 C21 H21B 108.8 . .
H21A C21 H21B 107.7 . .
N4 C22 N3 111.8(4) . .
N4 C22 H22 124.1 . .
N3 C22 H22 124.1 . .
C24 C23 N4 109.2(4) . .
C24 C23 H23 125.4 . .
N4 C23 H23 125.4 . .
C23 C24 N3 106.8(4) . .
C23 C24 H24 126.6 . .
N3 C24 H24 126.6 . .
N5 C25 N6 110.9(4) . .
N5 C25 H25 124.5 . .
N6 C25 H25 124.5 . .
C27 C26 N6 106.8(4) . .
C27 C26 H26 126.6 . .
N6 C26 H26 126.6 . .
C26 C27 N5 108.7(4) . .
C26 C27 H27 125.7 . .
N5 C27 H27 125.7 . .
N6 C28 C29 110.5(4) . .
N6 C28 H28A 109.6 . .
C29 C28 H28A 109.6 . .
N6 C28 H28B 109.6 . .
C29 C28 H28B 109.6 . .
H28A C28 H28B 108.1 . .
C30 C29 C34 119.1(4) . .
C30 C29 C28 120.0(4) . .
C34 C29 C28 120.8(5) . .
C29 C30 C31 122.9(4) . .
C29 C30 H30 118.5 . .
C31 C30 H30 118.5 . .
C32 C31 C30 117.8(5) . .
C32 C31 C35 120.4(5) . .
C30 C31 C35 121.8(5) . .
C31 C32 C33 120.9(5) . .
C31 C32 H32 119.6 . .
C33 C32 H32 119.6 . .
C32 C33 C34 120.6(5) . .
C32 C33 H33 119.7 . .
C34 C33 H33 119.7 . .
C29 C34 C33 118.6(5) . .
C29 C34 H34 120.7 . .
C33 C34 H34 120.7 . .
N7 C35 C31 112.6(4) . .
N7 C35 H35A 109.1 . .
C31 C35 H35A 109.1 . .
N7 C35 H35B 109.1 . .
C31 C35 H35B 109.1 . .
H35A C35 H35B 107.8 . .
N8 C36 N7 111.0(3) . .
N8 C36 H36 124.5 . .
N7 C36 H36 124.5 . .
C38 C37 N8 109.8(4) . .
C38 C37 H37 125.1 . .
N8 C37 H37 125.1 . .
C37 C38 N7 106.6(3) . .
C37 C38 H38 126.7 . .
N7 C38 H38 126.7 . .
O6 C39 O7 126.0(3) . .
O6 C39 C40 117.9(3) . .
O7 C39 C40 116.0(3) . .
C41 C40 C39 121.6(4) . .
C41 C40 C43 62.6(5) . 2_566
C39 C40 C43 102.9(4) . 2_566
C41 C40 H40A 106.1 . .
C39 C40 H40A 106.5 . .
C43 C40 H40A 149.8 2_566 .
C41 C40 H40B 107.9 . .
C39 C40 H40B 107.1 . .
C43 C40 H40B 57.0 2_566 .
H40A C40 H40B 106.9 . .
C46 C41 C42 117.6(13) . .
C46 C41 C40 126.0(7) . .
C42 C41 C40 116.3(12) . .
C43 C42 C41 123.8(16) . .
C43 C42 H42A 114.5 . .
C41 C42 H42A 121.6 . .
C42 C43 C44 115.7(9) . .
C42 C43 C40 124.9(9) . 2_566
C44 C43 C40 119.3(6) . 2_566
C45 C44 C43 121.3(8) . .
C45 C44 H44 119.3 . .
C43 C44 H44 119.3 . .
C44 C45 C46 120.0(9) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C41 C46 C45 121.4(9) . .
C41 C46 H46 119.3 . .
C45 C46 H46 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O8 Cl1 1.360(6) .
O9 Cl1 1.451(5) .
O10 Cl1 1.375(5) .
O11 Cl1 1.444(6) .
O8' Cl1 1.379(9) .
O9' Cl1 1.392(8) .
O10' Cl1 1.452(9) .
O11' Cl1 1.382(9) .
Co1 O2 2.077(2) .
Co1 O2 2.077(2) 2_666
Co1 O5 2.078(2) .
Co1 O5 2.078(2) 2_666
Co1 O7 2.101(2) .
Co1 O7 2.101(2) 2_666
Co2 O5 2.067(2) .
Co2 O4 2.071(2) 1_565
Co2 N4 2.112(3) 2_665
Co2 N8 2.122(3) 2_666
Co2 O6 2.154(2) 2_666
Co2 O2 2.248(2) 2_666
Co3 O3 2.024(3) 1_565
Co3 O5 2.043(2) .
Co3 N5 2.103(3) .
Co3 N1 2.142(3) .
Co3 O1 2.150(2) .
Co3 O7 2.354(2) .
O1 C1 1.239(4) .
O2 C1 1.274(4) .
O2 Co2 2.248(2) 2_666
O3 C10 1.245(4) .
O3 Co3 2.024(3) 1_545
O4 C10 1.251(4) .
O4 Co2 2.071(2) 1_545
O5 H5A 0.8851 .
O6 C39 1.248(4) .
O6 Co2 2.154(2) 2_666
O7 C39 1.272(4) .
N1 C11 1.324(5) .
N1 C12 1.367(5) .
N2 C11 1.340(5) .
N2 C13 1.361(5) .
N2 C14 1.484(5) .
N3 C22 1.333(5) .
N3 C24 1.369(6) .
N3 C21 1.485(5) .
N4 C22 1.322(5) .
N4 C23 1.369(5) .
N4 Co2 2.112(3) 2_665
N5 C25 1.323(5) .
N5 C27 1.376(5) .
N6 C25 1.343(5) .
N6 C26 1.364(7) .
N6 C28 1.482(6) .
N7 C36 1.352(5) .
N7 C38 1.355(5) .
N7 C35 1.478(5) .
N8 C36 1.313(5) .
N8 C37 1.366(5) .
N8 Co2 2.122(3) 2_666
C1 C2 1.523(4) .
C2 C3 1.506(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.378(5) .
C3 C8 1.383(5) .
C4 C5 1.382(6) .
C4 H4 0.9300 .
C5 C6 1.379(7) .
C5 C9 1.508(6) .
C6 C7 1.372(8) .
C6 H6 0.9300 .
C7 C8 1.389(6) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.515(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C11 H11 0.9300 .
C12 C13 1.355(6) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C15 1.502(6) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C20 1.368(6) .
C15 C16 1.388(6) .
C16 C17 1.401(6) .
C16 H16 0.9300 .
C17 C18 1.393(8) .
C17 C21 1.496(7) .
C18 C19 1.391(8) .
C18 H18 0.9300 .
C19 C20 1.364(8) .
C19 H19 0.9300 .
C20 H20 0.9300 .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22 0.9300 .
C23 C24 1.351(6) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 C27 1.360(6) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.511(6) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.366(7) .
C29 C34 1.382(7) .
C30 C31 1.384(6) .
C30 H30 0.9300 .
C31 C32 1.368(7) .
C31 C35 1.491(7) .
C32 C33 1.374(8) .
C32 H32 0.9300 .
C33 C34 1.403(8) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 H35A 0.9700 .
C35 H35B 0.9700 .
C36 H36 0.9300 .
C37 C38 1.346(5) .
C37 H37 0.9300 .
C38 H38 0.9300 .
C39 C40 1.518(5) .
C40 C41 1.419(8) .
C40 C43 1.580(7) 2_566
C40 H40A 0.9600 .
C40 H40B 0.9601 .
C41 C46 1.363(13) .
C41 C42 1.40(2) .
C42 C43 1.39(3) .
C42 H42A 0.9600 .
C43 C44 1.413(11) .
C43 C40 1.580(7) 2_566
C44 C45 1.378(12) .
C44 H44 0.9300 .
C45 C46 1.384(12) .
C45 H45 0.9300 .
C46 H46 0.9300 .
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
O3 Co3 O1 C1 -73.2(10) 1_565 .
O5 Co3 O1 C1 40.6(3) . .
N5 Co3 O1 C1 -131.7(3) . .
N1 Co3 O1 C1 137.6(3) . .
O7 Co3 O1 C1 -39.4(3) . .
O2 Co1 O2 C1 -106(100) 2_666 .
O5 Co1 O2 C1 -22.0(2) . .
O5 Co1 O2 C1 158.0(2) 2_666 .
O7 Co1 O2 C1 63.2(2) . .
O7 Co1 O2 C1 -116.8(2) 2_666 .
O2 Co1 O2 Co2 114(100) 2_666 2_666
O5 Co1 O2 Co2 -162.08(8) . 2_666
O5 Co1 O2 Co2 17.92(8) 2_666 2_666
O7 Co1 O2 Co2 -76.83(9) . 2_666
O7 Co1 O2 Co2 103.17(9) 2_666 2_666
O3 Co3 O5 Co2 -1.65(15) 1_565 .
N5 Co3 O5 Co2 -129.2(6) . .
N1 Co3 O5 Co2 96.60(14) . .
O1 Co3 O5 Co2 -176.51(13) . .
O7 Co3 O5 Co2 -88.92(13) . .
O3 Co3 O5 Co1 105.61(11) 1_565 .
N5 Co3 O5 Co1 -21.9(6) . .
N1 Co3 O5 Co1 -156.14(10) . .
O1 Co3 O5 Co1 -69.25(9) . .
O7 Co3 O5 Co1 18.33(8) . .
O4 Co2 O5 Co3 2.97(14) 1_565 .
N4 Co2 O5 Co3 -89.79(14) 2_665 .
N8 Co2 O5 Co3 127.8(7) 2_666 .
O6 Co2 O5 Co3 179.61(13) 2_666 .
O2 Co2 O5 Co3 89.80(13) 2_666 .
O4 Co2 O5 Co1 -105.16(10) 1_565 .
N4 Co2 O5 Co1 162.09(10) 2_665 .
N8 Co2 O5 Co1 19.6(8) 2_666 .
O6 Co2 O5 Co1 71.49(10) 2_666 .
O2 Co2 O5 Co1 -18.33(8) 2_666 .
O2 Co1 O5 Co3 69.03(9) . .
O2 Co1 O5 Co3 -110.97(9) 2_666 .
O5 Co1 O5 Co3 -152(100) 2_666 .
O7 Co1 O5 Co3 -20.36(9) . .
O7 Co1 O5 Co3 159.64(9) 2_666 .
O2 Co1 O5 Co2 -160.29(9) . .
O2 Co1 O5 Co2 19.71(9) 2_666 .
O5 Co1 O5 Co2 -21(100) 2_666 .
O7 Co1 O5 Co2 110.32(9) . .
O7 Co1 O5 Co2 -69.68(9) 2_666 .
O2 Co1 O7 C39 61.4(2) . .
O2 Co1 O7 C39 -118.6(2) 2_666 .
O5 Co1 O7 C39 157.3(2) . .
O5 Co1 O7 C39 -22.7(2) 2_666 .
O7 Co1 O7 C39 -70(100) 2_666 .
O2 Co1 O7 Co3 -78.56(8) . .
O2 Co1 O7 Co3 101.44(8) 2_666 .
O5 Co1 O7 Co3 17.34(8) . .
O5 Co1 O7 Co3 -162.66(8) 2_666 .
O7 Co1 O7 Co3 150(100) 2_666 .
O3 Co3 O7 C39 108.9(3) 1_565 .
O5 Co3 O7 C39 -154.7(3) . .
N5 Co3 O7 C39 18.7(3) . .
N1 Co3 O7 C39 -96.1(9) . .
O1 Co3 O7 C39 -68.0(3) . .
O3 Co3 O7 Co1 -114.34(9) 1_565 .
O5 Co3 O7 Co1 -17.87(8) . .
N5 Co3 O7 Co1 155.45(11) . .
N1 Co3 O7 Co1 40.7(9) . .
O1 Co3 O7 Co1 68.77(9) . .
O3 Co3 N1 C11 -81.4(3) 1_565 .
O5 Co3 N1 C11 -178.5(3) . .
N5 Co3 N1 C11 8.9(3) . .
O1 Co3 N1 C11 95.7(3) . .
O7 Co3 N1 C11 123.8(8) . .
O3 Co3 N1 C12 106.0(4) 1_565 .
O5 Co3 N1 C12 8.9(4) . .
N5 Co3 N1 C12 -163.7(4) . .
O1 Co3 N1 C12 -76.9(4) . .
O7 Co3 N1 C12 -48.9(10) . .
O3 Co3 N5 C25 171.8(3) 1_565 .
O5 Co3 N5 C25 -60.2(7) . .
N1 Co3 N5 C25 74.4(3) . .
O1 Co3 N5 C25 -12.9(3) . .
O7 Co3 N5 C25 -99.7(3) . .
O3 Co3 N5 C27 4.7(3) 1_565 .
O5 Co3 N5 C27 132.6(6) . .
N1 Co3 N5 C27 -92.7(3) . .
O1 Co3 N5 C27 179.9(3) . .
O7 Co3 N5 C27 93.1(3) . .
Co3 O1 C1 O2 10.6(5) . .
Co3 O1 C1 C2 -165.6(3) . .
Co1 O2 C1 O1 -20.6(5) . .
Co2 O2 C1 O1 104.8(3) 2_666 .
Co1 O2 C1 C2 155.8(2) . .
Co2 O2 C1 C2 -78.7(3) 2_666 .
O1 C1 C2 C3 -12.3(5) . .
O2 C1 C2 C3 171.0(3) . .
C1 C2 C3 C4 -125.3(4) . .
C1 C2 C3 C8 61.5(5) . .
C8 C3 C4 C5 0.2(6) . .
C2 C3 C4 C5 -173.1(3) . .
C3 C4 C5 C6 0.7(6) . .
C3 C4 C5 C9 175.8(4) . .
C4 C5 C6 C7 -1.2(7) . .
C9 C5 C6 C7 -176.3(4) . .
C5 C6 C7 C8 0.8(8) . .
C4 C3 C8 C7 -0.6(6) . .
C2 C3 C8 C7 172.7(4) . .
C6 C7 C8 C3 0.1(7) . .
C6 C5 C9 C10 83.4(6) . .
C4 C5 C9 C10 -91.5(6) . .
Co3 O3 C10 O4 13.8(7) 1_545 .
Co3 O3 C10 C9 -164.3(4) 1_545 .
Co2 O4 C10 O3 -10.6(7) 1_545 .
Co2 O4 C10 C9 167.5(4) 1_545 .
C5 C9 C10 O3 -155.1(4) . .
C5 C9 C10 O4 26.6(7) . .
C12 N1 C11 N2 -0.5(5) . .
Co3 N1 C11 N2 -174.9(3) . .
C13 N2 C11 N1 0.6(5) . .
C14 N2 C11 N1 -177.3(4) . .
C11 N1 C12 C13 0.3(5) . .
Co3 N1 C12 C13 173.9(3) . .
N1 C12 C13 N2 0.1(6) . .
C11 N2 C13 C12 -0.4(5) . .
C14 N2 C13 C12 177.4(4) . .
C11 N2 C14 C15 -40.1(6) . .
C13 N2 C14 C15 142.5(5) . .
N2 C14 C15 C20 -68.2(5) . .
N2 C14 C15 C16 109.7(4) . .
C20 C15 C16 C17 -1.9(6) . .
C14 C15 C16 C17 -179.8(4) . .
C15 C16 C17 C18 1.7(6) . .
C15 C16 C17 C21 177.0(4) . .
C16 C17 C18 C19 -0.1(6) . .
C21 C17 C18 C19 -175.4(4) . .
C17 C18 C19 C20 -1.4(7) . .
C18 C19 C20 C15 1.3(7) . .
C16 C15 C20 C19 0.3(6) . .
C14 C15 C20 C19 178.3(4) . .
C22 N3 C21 C17 16.9(9) . .
C24 N3 C21 C17 -166.5(5) . .
C18 C17 C21 N3 -124.7(5) . .
C16 C17 C21 N3 60.2(7) . .
C23 N4 C22 N3 -0.6(5) . .
Co2 N4 C22 N3 173.8(3) 2_665 .
C24 N3 C22 N4 0.4(5) . .
C21 N3 C22 N4 177.5(5) . .
C22 N4 C23 C24 0.5(5) . .
Co2 N4 C23 C24 -173.1(3) 2_665 .
N4 C23 C24 N3 -0.3(5) . .
C22 N3 C24 C23 0.0(5) . .
C21 N3 C24 C23 -177.2(5) . .
C27 N5 C25 N6 -1.0(5) . .
Co3 N5 C25 N6 -170.6(3) . .
C26 N6 C25 N5 0.6(5) . .
C28 N6 C25 N5 -175.6(4) . .
C25 N6 C26 C27 0.0(5) . .
C28 N6 C26 C27 176.0(4) . .
N6 C26 C27 N5 -0.6(6) . .
C25 N5 C27 C26 1.0(5) . .
Co3 N5 C27 C26 169.9(3) . .
C25 N6 C28 C29 71.5(6) . .
C26 N6 C28 C29 -103.9(6) . .
N6 C28 C29 C30 -93.1(6) . .
N6 C28 C29 C34 85.6(5) . .
C34 C29 C30 C31 -1.5(6) . .
C28 C29 C30 C31 177.2(4) . .
C29 C30 C31 C32 1.5(6) . .
C29 C30 C31 C35 -177.7(4) . .
C30 C31 C32 C33 0.6(7) . .
C35 C31 C32 C33 179.8(5) . .
C31 C32 C33 C34 -2.7(9) . .
C30 C29 C34 C33 -0.6(7) . .
C28 C29 C34 C33 -179.3(5) . .
C32 C33 C34 C29 2.7(9) . .
C36 N7 C35 C31 -2.2(8) . .
C38 N7 C35 C31 -179.6(4) . .
C32 C31 C35 N7 -97.2(6) . .
C30 C31 C35 N7 81.9(6) . .
C37 N8 C36 N7 -0.2(5) . .
Co2 N8 C36 N7 -177.9(3) 2_666 .
C38 N7 C36 N8 0.2(5) . .
C35 N7 C36 N8 -177.5(5) . .
C36 N8 C37 C38 0.1(5) . .
Co2 N8 C37 C38 177.9(3) 2_666 .
N8 C37 C38 N7 0.0(5) . .
C36 N7 C38 C37 -0.1(5) . .
C35 N7 C38 C37 177.8(5) . .
Co2 O6 C39 O7 12.2(5) 2_666 .
Co2 O6 C39 C40 -163.8(3) 2_666 .
Co1 O7 C39 O6 -22.3(4) . .
Co3 O7 C39 O6 101.4(4) . .
Co1 O7 C39 C40 153.8(3) . .
Co3 O7 C39 C40 -82.6(4) . .
O6 C39 C40 C41 5.5(7) . .
O7 C39 C40 C41 -170.9(5) . .
O6 C39 C40 C43 71.1(5) . 2_566
O7 C39 C40 C43 -105.4(4) . 2_566
C39 C40 C41 C46 -91.3(9) . .
C43 C40 C41 C46 -179.9(10) 2_566 .
C39 C40 C41 C42 86.8(15) . .
C43 C40 C41 C42 -1.8(14) 2_566 .
C46 C41 C42 C43 -2(3) . .
C40 C41 C42 C43 179.3(17) . .
C41 C42 C43 C44 3(3) . .
C41 C42 C43 C40 -178.0(15) . 2_566
C42 C43 C44 C45 -2.6(18) . .
C40 C43 C44 C45 177.9(8) 2_566 .
C43 C44 C45 C46 2.7(15) . .
C42 C41 C46 C45 2.4(19) . .
C40 C41 C46 C45 -179.5(8) . .
C44 C45 C46 C41 -2.6(16) . .
