#------------------------------------------------------------------------------
#$Date: 2016-02-05 00:21:25 +0200 (Fri, 05 Feb 2016) $
#$Revision: 175954 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/35/7223526.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_7223526
loop_
_publ_author_name
'Chisca, Diana'
'Croitor, Lilia'
'Coropceanu, Eduard B.'
'Petuhov, Oleg'
'Baca, Svetlana G.'
'Krämer, Karl'
'Liu, Shi-Xia'
'Decurtins, Silvio'
'Rivera-Jacquez, Hector J.'
'Masunov, Artëm E.'
'Fonari, Marina S.'
_publ_section_title
;
 From pink to blue and back to pink again: changing the Co(ii) ligation in
 a two-dimensional coordination network upon desolvation
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              384
_journal_paper_doi               10.1039/C5CE01581B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C42 H30 Co3 N6 O12 S3'
_chemical_formula_sum            'C42 H30 Co3 N6 O12 S3'
_chemical_formula_weight         1083.69
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-08 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                99.305(15)
_cell_angle_beta                 96.750(17)
_cell_angle_gamma                90.261(13)
_cell_formula_units_Z            2
_cell_length_a                   10.947(2)
_cell_length_b                   11.0433(16)
_cell_length_c                   17.924(4)
_cell_measurement_reflns_used    1205
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.2890
_cell_measurement_theta_min      3.5350
_cell_volume                     2122.9(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    PLATON
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.810
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0877
_diffrn_reflns_av_unetI/netI     0.2536
_diffrn_reflns_laue_measured_fraction_full 0.968
_diffrn_reflns_laue_measured_fraction_max 0.810
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12208
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.225
_diffrn_reflns_theta_min         3.123
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       block
_exptl_crystal_F_000             1098
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.423
_refine_diff_density_min         -1.855
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.164
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         9328
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.3281
_refine_ls_R_factor_gt           0.2028
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4767
_refine_ls_wR_factor_ref         0.5315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3075
_reflns_number_total             9328
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01581b2.cif
_cod_data_source_block           dry_1
_cod_depositor_comments
'Adding full bibliography for 7223526--7223528.cif.'
_cod_original_cell_volume        2122.8(7)
_cod_database_code               7223526
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Co1A Co 0.8175(3) 0.2108(3) 0.75805(16) 0.0717(10) Uani 1 1 d . U
Co2A Co 0.8529(4) 0.2438(4) 0.91682(17) 0.0963(14) Uani 1 1 d . U
S1A S 0.8150(8) -0.1974(5) 0.4218(4) 0.115(3) Uani 1 1 d . U
S2A S 0.8435(9) 0.1985(7) 1.3030(5) 0.131(3) Uani 1 1 d . U
N2A N 0.9166(19) -0.1949(15) 0.5594(11) 0.111(8) Uani 1 1 d . U
H2A1 H 0.9372 -0.1563 0.6049 0.134 Uiso 1 1 calc R U
H2A2 H 0.9332 -0.2712 0.5481 0.134 Uiso 1 1 calc R U
N4A N 0.892(2) 0.0515(19) 1.1831(11) 0.148(11) Uani 1 1 d . U
H4A1 H 0.9034 0.0363 1.1359 0.177 Uiso 1 1 calc R U
H4A2 H 0.9020 -0.0053 1.2108 0.177 Uiso 1 1 calc R U
O1A O 0.8080(12) 0.0269(8) 0.7685(9) 0.078(4) Uani 1 1 d . U
O2A O 0.8582(15) 0.0521(11) 0.9052(6) 0.085(5) Uani 1 1 d . U
O3A O 0.0027(14) 0.2040(14) 0.7874(8) 0.091(5) Uani 1 1 d . U
O4A O 0.0424(13) 0.2570(14) 0.9147(7) 0.087(5) Uani 1 1 d . U
O5A O 0.8289(14) -0.6017(13) 0.7633(8) 0.086(5) Uani 1 1 d . U
O6A O 0.8536(17) -0.5768(14) 0.8930(7) 0.104(6) Uani 1 1 d . U
O7A O 0.6368(13) 0.2141(14) 0.7657(7) 0.082(4) Uani 1 1 d . U
O8A O 0.6661(17) 0.2423(16) 0.8926(9) 0.109(6) Uani 1 1 d . U
C1A C 0.823(2) -0.0194(16) 0.8395(11) 0.068(6) Uani 1 1 d . U
C2A C 0.834(2) -0.151(2) 0.8405(12) 0.089(7) Uani 1 1 d . U
C3A C 0.8130(19) -0.225(2) 0.7706(12) 0.086(7) Uani 1 1 d . U
H3A H 0.7980 -0.1911 0.7264 0.103 Uiso 1 1 calc R U
C4A C 0.8144(18) -0.357(2) 0.7668(12) 0.084(8) Uani 1 1 d . U
H4A H 0.7996 -0.4103 0.7208 0.101 Uiso 1 1 calc R U
C5A C 0.839(2) -0.398(2) 0.8358(11) 0.089(8) Uani 1 1 d . U
C6A C 0.856(2) -0.327(3) 0.9072(12) 0.104(9) Uani 1 1 d . U
H6A H 0.8653 -0.3595 0.9522 0.125 Uiso 1 1 calc R U
C7A C 0.858(2) -0.202(3) 0.9049(10) 0.093(8) Uani 1 1 d . U
H7A H 0.8777 -0.1492 0.9508 0.111 Uiso 1 1 calc R U
C8A C 0.075(2) 0.230(2) 0.8484(11) 0.073(6) Uani 1 1 d . U
C9A C 0.8405(19) -0.543(2) 0.8303(11) 0.076(6) Uani 1 1 d . U
C10A C 0.597(2) 0.225(2) 0.8294(15) 0.086(7) Uani 1 1 d . U
C11A C 0.461(3) 0.222(2) 0.8328(12) 0.088(7) Uani 1 1 d . U
C12A C 0.414(2) 0.234(2) 0.9080(11) 0.096(8) Uani 1 1 d . U
H12A H 0.4683 0.2385 0.9524 0.115 Uiso 1 1 calc R U
C13A C 0.292(3) 0.239(2) 0.9108(12) 0.113(10) Uani 1 1 d . U
H13A H 0.2610 0.2473 0.9574 0.136 Uiso 1 1 calc R U
C14A C 0.217(3) 0.232(2) 0.8463(12) 0.100(9) Uani 1 1 d . U
C15A C 0.260(2) 0.220(2) 0.7733(13) 0.089(7) Uani 1 1 d . U
H15A H 0.2051 0.2115 0.7292 0.107 Uiso 1 1 calc R U
C16A C 0.376(2) 0.222(2) 0.7692(13) 0.087(7) Uani 1 1 d . U
H16A H 0.4043 0.2224 0.7223 0.104 Uiso 1 1 calc R U
N1A N 0.8220(13) 0.1587(12) 0.6425(9) 0.060(4) Uani 1 1 d . U
C17A C 0.7967(14) 0.2291(18) 0.5963(10) 0.058(5) Uani 1 1 d . U
H17A H 0.7787 0.3092 0.6160 0.069 Uiso 1 1 calc R U
C18A C 0.7926(15) 0.2001(14) 0.5174(11) 0.059(5) Uani 1 1 d . U
H18A H 0.7738 0.2590 0.4864 0.071 Uiso 1 1 calc R U
C19A C 0.8177(15) 0.0787(18) 0.4862(10) 0.060(5) Uani 1 1 d . U
H19A H 0.8205 0.0528 0.4345 0.072 Uiso 1 1 calc R U
C20A C 0.8375(16) 0.0030(13) 0.5388(11) 0.050(4) Uani 1 1 d . U
C21A C 0.8450(15) 0.0377(14) 0.6142(12) 0.061(5) Uani 1 1 d . U
H21A H 0.8652 -0.0182 0.6470 0.073 Uiso 1 1 calc R U
C22A C 0.8607(16) -0.1380(17) 0.5079(11) 0.060(5) Uani 1 1 d . U
N3A N 0.841(2) 0.295(3) 1.0349(12) 0.118(9) Uani 1 1 d . U
C23A C 0.823(3) 0.406(3) 1.0651(19) 0.128(12) Uani 1 1 d . U
H23A H 0.8109 0.4622 1.0318 0.153 Uiso 1 1 calc R U
C24A C 0.821(4) 0.450(4) 1.1388(18) 0.21(2) Uani 1 1 d . U
H24A H 0.8193 0.5336 1.1564 0.251 Uiso 1 1 calc R U
C25A C 0.820(3) 0.369(2) 1.1853(13) 0.109(11) Uani 1 1 d . U
H25A H 0.8021 0.3922 1.2350 0.131 Uiso 1 1 calc R U
C26A C 0.848(2) 0.243(2) 1.1569(13) 0.100(9) Uani 1 1 d . U
C27A C 0.856(2) 0.214(2) 1.0801(13) 0.097(9) Uani 1 1 d . U
H27A H 0.8729 0.1337 1.0599 0.117 Uiso 1 1 calc R U
C28A C 0.8593(19) 0.1629(18) 1.2135(13) 0.071(6) Uani 1 1 d . U
Co1B Co 0.51750(13) 0.51742(12) 0.57781(12) 0.0338(7) Uani 1 1 d . U
S1B S 0.5008(16) 0.9194(11) 0.9144(6) 0.274(9) Uani 1 1 d . U
N1B N 0.5137(11) 0.5709(9) 0.6951(8) 0.044(4) Uani 1 1 d . U
N2B N 0.449(3) 0.9259(17) 0.7791(15) 0.25(2) Uani 1 1 d . U
H2B1 H 0.4390 0.8998 0.7308 0.301 Uiso 1 1 calc R U
H2B2 H 0.4389 1.0021 0.7961 0.301 Uiso 1 1 calc R U
O1B O 0.7016(7) 0.5159(6) 0.5754(6) 0.0399(14) Uani 1 1 d . U
O2B O 0.6692(7) 0.4830(6) 0.4457(6) 0.0399(14) Uani 1 1 d . U
O3B O 0.5186(7) 0.6967(7) 0.5583(6) 0.0399(14) Uani 1 1 d . U
O4B O 0.4855(7) 0.6660(6) 0.4279(6) 0.0399(14) Uani 1 1 d . U
C1B C 0.7343(10) 0.5008(9) 0.5094(9) 0.0321(13) Uani 1 1 d . U
C2B C 0.8692(10) 0.4971(9) 0.5027(9) 0.0321(13) Uani 1 1 d . U
C3B C 0.9572(10) 0.5070(8) 0.5703(9) 0.0321(13) Uani 1 1 d . U
H3B H 0.9283 0.5123 0.6175 0.038 Uiso 1 1 calc R U
C4B C 0.9157(10) 0.4910(9) 0.4327(9) 0.0321(13) Uani 1 1 d . U
H4B H 0.8619 0.4856 0.3881 0.038 Uiso 1 1 calc R U
C5B C 0.5033(9) 0.7328(9) 0.4933(9) 0.0321(13) Uani 1 1 d . U
C6B C 0.5048(9) 0.8728(9) 0.4947(9) 0.0321(13) Uani 1 1 d . U
C7B C 0.5250(9) 0.9525(9) 0.5671(9) 0.0321(13) Uani 1 1 d . U
H7B H 0.5430 0.9186 0.6113 0.038 Uiso 1 1 calc R U
C8B C 0.5182(10) 1.0748(9) 0.5721(9) 0.0321(13) Uani 1 1 d . U
H8B H 0.5287 1.1248 0.6195 0.038 Uiso 1 1 calc R U
C9B C 0.528(2) 0.4938(16) 0.7384(13) 0.091(8) Uani 1 1 d . U
H9B H 0.5397 0.4120 0.7188 0.109 Uiso 1 1 calc R U
C10B C 0.527(3) 0.5295(17) 0.8155(13) 0.121(12) Uani 1 1 d . U
H10B H 0.5255 0.4687 0.8458 0.145 Uiso 1 1 calc R U
C11B C 0.528(2) 0.640(2) 0.8474(11) 0.082(7) Uani 1 1 d . U
H11B H 0.5487 0.6613 0.8998 0.098 Uiso 1 1 calc R U
C12B C 0.495(2) 0.7345(14) 0.7989(14) 0.082(7) Uani 1 1 d . U
C13B C 0.5011(16) 0.6874(14) 0.7201(10) 0.057(5) Uani 1 1 d . U
H13B H 0.4960 0.7420 0.6855 0.068 Uiso 1 1 calc R U
C14B C 0.479(2) 0.852(2) 0.8252(16) 0.094(8) Uani 1 1 d . U
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'
S S 0.1246 0.1234 '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
O7A Co1A O3A 161.1(6) . 1_655
O7A Co1A O5A 92.3(6) . 1_565
O3A Co1A O5A 91.1(6) 1_655 1_565
O7A Co1A N1A 102.1(6) . .
O3A Co1A N1A 95.8(6) 1_655 .
O5A Co1A N1A 98.7(6) 1_565 .
O7A Co1A O1A 86.9(6) . .
O3A Co1A O1A 87.3(6) 1_655 .
O5A Co1A O1A 172.4(6) 1_565 .
N1A Co1A O1A 88.9(6) . .
O7A Co1A Co2A 87.2(4) . .
O3A Co1A Co2A 74.2(4) 1_655 .
O5A Co1A Co2A 89.4(4) 1_565 .
N1A Co1A Co2A 167.3(4) . .
O1A Co1A Co2A 83.0(4) . .
O8A Co2A O6A 87.4(7) . 1_565
O8A Co2A O4A 165.7(6) . 1_655
O6A Co2A O4A 84.4(7) 1_565 1_655
O8A Co2A O2A 92.8(7) . .
O6A Co2A O2A 162.5(5) 1_565 .
O4A Co2A O2A 91.6(6) 1_655 .
O8A Co2A N3A 91.5(8) . .
O6A Co2A N3A 95.5(9) 1_565 .
O4A Co2A N3A 100.9(8) 1_655 .
O2A Co2A N3A 102.0(9) . .
O8A Co2A Co1A 76.8(4) . .
O6A Co2A Co1A 76.5(4) 1_565 .
O4A Co2A Co1A 89.9(4) 1_655 .
O2A Co2A Co1A 86.5(3) . .
N3A Co2A Co1A 166.0(7) . .
C1A O1A Co1A 124.9(11) . .
C1A O2A Co2A 121.8(12) . .
C8A O3A Co1A 135.4(15) . 1_455
C8A O4A Co2A 113.7(13) . 1_455
C9A O5A Co1A 113.7(15) . 1_545
C9A O6A Co2A 128.4(16) . 1_545
C10A O7A Co1A 120.8(16) . .
C10A O8A Co2A 131.4(18) . .
O2A C1A O1A 122.2(15) . .
O2A C1A C2A 115.1(18) . .
O1A C1A C2A 120.5(16) . .
C7A C2A C3A 120(3) . .
C7A C2A C1A 124(2) . .
C3A C2A C1A 115(2) . .
C2A C3A C4A 119(2) . .
C5A C4A C3A 116(2) . .
C6A C5A C4A 126(3) . .
C6A C5A C9A 118(2) . .
C4A C5A C9A 115.2(19) . .
C5A C6A C7A 113(2) . .
C2A C7A C6A 125(2) . .
O4A C8A O3A 125(2) . .
O4A C8A C14A 114.3(17) . .
O3A C8A C14A 120.3(19) . .
O6A C9A O5A 132(2) . .
O6A C9A C5A 113.5(19) . .
O5A C9A C5A 114.7(18) . .
O7A C10A O8A 124(3) . .
O7A C10A C11A 119(2) . .
O8A C10A C11A 117(2) . .
C16A C11A C12A 118(2) . .
C16A C11A C10A 122(2) . .
C12A C11A C10A 119(2) . .
C13A C12A C11A 119(2) . .
C14A C13A C12A 119(2) . .
C13A C14A C15A 122(3) . .
C13A C14A C8A 120(2) . .
C15A C14A C8A 118(2) . .
C16A C15A C14A 120(3) . .
C15A C16A C11A 122(3) . .
C17A N1A C21A 117.8(18) . .
C17A N1A Co1A 122.7(13) . .
C21A N1A Co1A 119.4(13) . .
N1A C17A C18A 126.4(18) . .
C17A C18A C19A 117.7(16) . .
C20A C19A C18A 113.7(15) . .
C21A C20A C19A 125.4(15) . .
C21A C20A C22A 117.4(15) . .
C19A C20A C22A 117.1(17) . .
C20A C21A N1A 118.7(16) . .
N2A C22A C20A 113.2(17) . .
N2A C22A S1A 125.8(16) . .
C20A C22A S1A 120.9(15) . .
C23A N3A C27A 117(2) . .
C23A N3A Co2A 122(2) . .
C27A N3A Co2A 120(2) . .
N3A C23A C24A 128(3) . .
C25A C24A C23A 117(3) . .
C24A C25A C26A 118(2) . .
C27A C26A C25A 116.8(19) . .
C27A C26A C28A 128(2) . .
C25A C26A C28A 115(2) . .
N3A C27A C26A 122(2) . .
N4A C28A C26A 111(2) . .
N4A C28A S2A 122.0(18) . .
C26A C28A S2A 127.3(17) . .
O4B Co1B O1B 90.0(3) 2_666 .
O4B Co1B O2B 90.9(3) 2_666 2_666
O1B Co1B O2B 167.0(4) . 2_666
O4B Co1B O3B 167.6(4) 2_666 .
O1B Co1B O3B 88.9(3) . .
O2B Co1B O3B 87.5(3) 2_666 .
O4B Co1B N1B 99.6(4) 2_666 .
O1B Co1B N1B 99.2(5) . .
O2B Co1B N1B 93.4(4) 2_666 .
O3B Co1B N1B 92.8(4) . .
O4B Co1B Co1B 88.5(3) 2_666 2_666
O1B Co1B Co1B 89.9(3) . 2_666
O2B Co1B Co1B 77.1(3) 2_666 2_666
O3B Co1B Co1B 79.1(3) . 2_666
N1B Co1B Co1B 167.7(3) . 2_666
C9B N1B C13B 122.4(16) . .
C9B N1B Co1B 120.0(11) . .
C13B N1B Co1B 117.5(12) . .
C1B O1B Co1B 114.4(9) . .
C1B O2B Co1B 128.9(8) . 2_666
C5B O3B Co1B 126.7(8) . .
C5B O4B Co1B 118.4(9) . 2_666
O2B C1B O1B 129.5(11) . .
O2B C1B C2B 112.7(12) . .
O1B C1B C2B 117.7(13) . .
C4B C2B C3B 117.4(10) . .
C4B C2B C1B 122.4(13) . .
C3B C2B C1B 120.1(12) . .
C4B C3B C2B 122.3(13) 2_766 .
C3B C4B C2B 120.3(14) 2_766 .
O4B C5B O3B 127.3(10) . .
O4B C5B C6B 116.4(12) . .
O3B C5B C6B 116.3(12) . .
C8B C6B C7B 119.0(10) 2_676 .
C8B C6B C5B 122.3(12) 2_676 .
C7B C6B C5B 118.7(12) . .
C8B C7B C6B 121.2(14) . .
C7B C8B C6B 119.8(13) . 2_676
N1B C9B C10B 119.9(17) . .
C11B C10B C9B 124(2) . .
C10B C11B C12B 118(2) . .
C14B C12B C13B 124(2) . .
C14B C12B C11B 125(2) . .
C13B C12B C11B 111.2(15) . .
N1B C13B C12B 122.5(17) . .
N2B C14B C12B 120(3) . .
N2B C14B S1B 113.0(19) . .
C12B C14B S1B 127(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1A O7A 1.999(14) .
Co1A O3A 2.039(15) 1_655
Co1A O5A 2.060(15) 1_565
Co1A N1A 2.064(16) .
Co1A O1A 2.073(10) .
Co1A Co2A 2.790(4) .
Co2A O8A 2.040(18) .
Co2A O6A 2.093(15) 1_565
Co2A O4A 2.083(15) 1_655
Co2A O2A 2.095(13) .
Co2A N3A 2.12(2) .
S1A C22A 1.597(19) .
S2A C28A 1.62(2) .
N2A C22A 1.30(2) .
N4A C28A 1.33(2) .
O1A C1A 1.44(2) .
O2A C1A 1.32(2) .
O3A C8A 1.26(2) .
O3A Co1A 2.039(15) 1_455
O4A C8A 1.27(2) .
O4A Co2A 2.083(15) 1_455
O5A C9A 1.26(2) .
O5A Co1A 2.060(15) 1_545
O6A C9A 1.24(2) .
O6A Co2A 2.093(15) 1_545
O7A C10A 1.26(2) .
O8A C10A 1.27(3) .
C1A C2A 1.46(3) .
C2A C7A 1.36(3) .
C2A C3A 1.37(3) .
C3A C4A 1.44(3) .
C4A C5A 1.39(3) .
C5A C6A 1.38(3) .
C5A C9A 1.58(3) .
C6A C7A 1.39(3) .
C8A C14A 1.56(3) .
C10A C11A 1.50(3) .
C11A C16A 1.38(3) .
C11A C12A 1.48(3) .
C12A C13A 1.34(3) .
C13A C14A 1.33(3) .
C14A C15A 1.43(3) .
C15A C16A 1.28(3) .
N1A C17A 1.23(2) .
N1A C21A 1.386(19) .
C17A C18A 1.39(2) .
C18A C19A 1.41(2) .
C19A C20A 1.36(2) .
C20A C21A 1.34(2) .
C20A C22A 1.60(2) .
N3A C23A 1.28(3) .
N3A C27A 1.30(3) .
C23A C24A 1.33(4) .
C24A C25A 1.32(4) .
C25A C26A 1.45(3) .
C26A C27A 1.38(3) .
C26A C28A 1.45(3) .
Co1B O4B 2.012(7) 2_666
Co1B O1B 2.021(7) .
Co1B O2B 2.038(8) 2_666
Co1B O3B 2.065(8) .
Co1B N1B 2.095(14) .
Co1B Co1B 2.734(4) 2_666
S1B C14B 1.64(3) .
N1B C9B 1.24(3) .
N1B C13B 1.306(16) .
N2B C14B 1.27(3) .
O1B C1B 1.261(16) .
O2B C1B 1.259(17) .
O2B Co1B 2.038(8) 2_666
O3B C5B 1.285(17) .
O4B C5B 1.272(16) .
O4B Co1B 2.012(7) 2_666
C1B C2B 1.496(13) .
C2B C4B 1.400(18) .
C2B C3B 1.45(2) .
C3B C4B 1.399(13) 2_766
C4B C3B 1.399(13) 2_766
C5B C6B 1.542(14) .
C6B C8B 1.41(2) 2_676
C6B C7B 1.439(18) .
C7B C8B 1.342(13) .
C8B C6B 1.41(2) 2_676
C9B C10B 1.38(3) .
C10B C11B 1.26(2) .
C11B C12B 1.49(3) .
C12B C14B 1.32(3) .
C12B C13B 1.43(3) .
