#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/95/7009548.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_7009548
loop_
_publ_author_name
'Kawata, Satoshi'
'Kumagai, Hitoshi'
'Adachi, Keiichi'
'Kitagawa, Susumu'
_publ_contact_author
;
    Satoshi Kawata
 Department of Chemistry
Shizuoka University
836 Oya, Shizuoka 422-8529, Japan
;
_publ_section_title
;
 Novel layered structures constructed from metal(II)--chloranilate
 monomer compounds
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2409
_journal_paper_doi               10.1039/b001822h
_journal_year                    2000
_chemical_formula_moiety         'C22 H16 Cl4 Co N2 O12 '
_chemical_formula_sum            'C22 H16 Cl4 Co N2 O12'
_chemical_formula_weight         701.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Feb 29 13:18:35 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                94.83(2)
_cell_angle_beta                 100.86(2)
_cell_angle_gamma                95.77(2)
_cell_formula_units_Z            2
_cell_length_a                   9.784(3)
_cell_length_b                   17.088(6)
_cell_length_c                   7.499(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.5
_cell_measurement_theta_min      12.6
_cell_volume                     1218.2(7)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.04320
_diffrn_orient_matrix_UB_12      0.01321
_diffrn_orient_matrix_UB_13      -0.10607
_diffrn_orient_matrix_UB_21      0.07930
_diffrn_orient_matrix_UB_22      -0.03067
_diffrn_orient_matrix_UB_23      0.04406
_diffrn_orient_matrix_UB_31      -0.05322
_diffrn_orient_matrix_UB_32      -0.04882
_diffrn_orient_matrix_UB_33      -0.07385
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_av_sigmaI/netI    0.149
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5798
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        -3.39
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.217
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   'psi scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             706.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.96
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.516
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     373
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0823
_refine_ls_shift/esd_max         0.0000
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00000|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0444
_reflns_number_observed          3762
_reflns_number_total             5609
_reflns_observed_criterion       >0.7sigma(I)
_cod_data_source_file            b001822h.txt
_cod_data_source_block           {(3pyOH2)2[Co(CA)2(H2O)2]}n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00000|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00000|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1218.2(6)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C22 H16 Cl4 Co N2 O12 '
_cod_database_code               7009548
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Co(1) 1.0000 0.5000 0.5000 0.0228(3) Uani d . 0.50 S
Co(2) 1.0000 1.0000 1.0000 0.0215(3) Uani d . 0.50 S
Cl(1) 0.6897(2) 0.71423(9) 0.5604(2) 0.0317(4) Uani d . 1.00 .
Cl(2) 1.3200(2) 0.75149(9) 0.4597(3) 0.0345(5) Uani d . 1.00 .
Cl(3) 0.6631(2) 0.76560(10) 1.0555(3) 0.0377(5) Uani d . 1.00 .
Cl(4) 1.2916(2) 0.76947(10) 0.9546(3) 0.0374(5) Uani d . 1.00 .
O(1) 0.9630(5) 0.5049(2) 0.2194(6) 0.037(1) Uani d . 1.00 .
O(2) 0.8765(4) 0.5891(2) 0.5364(6) 0.029(1) Uani d . 1.00 .
O(3) 1.1447(4) 0.6037(2) 0.5264(6) 0.028(1) Uani d . 1.00 .
O(4) 1.1262(4) 0.8728(2) 0.4453(7) 0.038(1) Uani d . 1.00 .
O(5) 0.8609(4) 0.8606(2) 0.4914(6) 0.036(1) Uani d . 1.00 .
O(6) 0.9506(5) 0.9988(2) 0.7180(6) 0.040(1) Uani d . 1.00 .
O(7) 0.8572(4) 0.9022(2) 0.9974(6) 0.030(1) Uani d . 1.00 .
O(8) 1.1202(4) 0.9061(2) 0.9622(6) 0.028(1) Uani d . 1.00 .
O(9) 1.0987(5) 0.6330(2) 1.0139(6) 0.040(1) Uani d . 1.00 .
O(10) 0.8392(4) 0.6324(2) 1.0786(6) 0.035(1) Uani d . 1.00 .
O(11) 0.5648(5) 0.3898(3) 0.3309(7) 0.054(2) Uani d . 1.00 .
O(12) 0.4156(4) 0.1337(3) 0.5958(6) 0.042(1) Uani d . 1.00 .
N(1) 0.5788(6) 0.5818(3) 0.1802(7) 0.042(2) Uani d . 1.00 .
N(2) 0.3575(6) -0.0472(3) 0.7937(8) 0.040(2) Uani d . 1.00 .
C(1) 0.8605(6) 0.7254(3) 0.5258(8) 0.022(2) Uani d . 1.00 .
C(2) 0.9298(6) 0.6585(3) 0.5240(8) 0.026(2) Uani d . 1.00 .
C(3) 1.0849(6) 0.6665(3) 0.5099(8) 0.022(2) Uani d . 1.00 .
C(4) 1.1454(6) 0.7398(3) 0.4816(9) 0.029(2) Uani d . 1.00 .
C(5) 1.0745(6) 0.8072(3) 0.4736(8) 0.027(2) Uani d . 1.00 .
C(6) 0.9202(6) 0.7991(3) 0.4971(8) 0.024(2) Uani d . 1.00 .
C(7) 0.8350(6) 0.7664(3) 1.0310(8) 0.023(2) Uani d . 1.00 .
C(8) 0.9083(6) 0.8373(3) 1.0052(8) 0.023(2) Uani d . 1.00 .
C(9) 1.0605(6) 0.8387(3) 0.9861(8) 0.020(2) Uani d . 1.00 .
C(10) 1.1220(6) 0.7701(4) 0.9882(9) 0.029(2) Uani d . 1.00 .
C(11) 1.0484(6) 0.6962(3) 1.0114(8) 0.025(2) Uani d . 1.00 .
C(12) 0.8969(6) 0.6962(3) 1.0429(8) 0.028(2) Uani d . 1.00 .
C(13) 0.6213(6) 0.5147(4) 0.2306(9) 0.034(2) Uani d . 1.00 .
C(14) 0.5278(6) 0.4584(3) 0.2790(9) 0.032(2) Uani d . 1.00 .
C(15) 0.3911(7) 0.4753(4) 0.2745(9) 0.038(2) Uani d . 1.00 .
C(16) 0.3529(7) 0.5466(4) 0.2224(10) 0.043(2) Uani d . 1.00 .
C(17) 0.4479(8) 0.6006(4) 0.1741(10) 0.046(2) Uani d . 1.00 .
C(18) 0.3296(6) 0.0192(4) 0.7230(9) 0.032(2) Uani d . 1.00 .
C(19) 0.4358(6) 0.0676(4) 0.6738(8) 0.030(2) Uani d . 1.00 .
C(20) 0.5702(6) 0.0450(4) 0.7067(9) 0.033(2) Uani d . 1.00 .
C(21) 0.5942(6) -0.0248(4) 0.7766(8) 0.034(2) Uani d . 1.00 .
C(22) 0.4843(8) -0.0719(4) 0.8188(9) 0.040(2) Uani d . 1.00 .
H(1) 0.9401 0.4563 0.1325 0.0489 Uiso calc . 1.00 .
H(2) 0.9103 0.5368 0.1383 0.0489 Uiso calc . 1.00 .
H(3) 0.9247 0.9561 0.6258 0.0489 Uiso calc . 1.00 .
H(4) 0.9377 1.0478 0.6439 0.0489 Uiso calc . 1.00 .
H(5) 0.6328 0.6094 0.1553 0.0489 Uiso calc . 1.00 .
H(6) 0.7262 0.5015 0.2151 0.0489 Uiso calc . 1.00 .
H(7) 0.6673 0.3877 0.4122 0.0489 Uiso calc . 1.00 .
H(8) 0.3332 0.4354 0.3372 0.0489 Uiso calc . 1.00 .
H(9) 0.2298 0.5395 0.2034 0.0489 Uiso calc . 1.00 .
H(10) 0.4342 0.6581 0.1487 0.0489 Uiso calc . 1.00 .
H(11) 0.2579 -0.0778 0.8428 0.0489 Uiso calc . 1.00 .
H(12) 0.2447 0.0540 0.7031 0.0489 Uiso calc . 1.00 .
H(13) 0.3333 0.1481 0.5833 0.0489 Uiso calc . 1.00 .
H(14) 0.6074 0.0780 0.6251 0.0489 Uiso calc . 1.00 .
H(15) 0.6944 -0.0345 0.7577 0.0489 Uiso calc . 1.00 .
H(16) 0.4965 -0.1276 0.8461 0.0489 Uiso calc . 1.00 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cl 0 8 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 24 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C 0 44 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 32 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Co 0 2 0.349 0.972
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 4 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 -2 -2
-1 0 -2
1 -2 -2
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Co(1) O(1) 180.0 1_555 1_555 2_766 yes
O(1) Co(1) O(2) 91.8(2) 1_555 1_555 1_555 yes
O(1) Co(1) O(2) 88.2(2) 1_555 1_555 2_766 yes
O(1) Co(1) O(3) 87.9(2) 1_555 1_555 1_555 yes
O(1) Co(1) O(3) 92.1(2) 1_555 1_555 2_766 yes
O(1) Co(1) O(2) 88.2(2) 2_766 1_555 1_555 yes
O(1) Co(1) O(2) 91.8(2) 2_766 1_555 2_766 yes
O(1) Co(1) O(3) 92.1(2) 2_766 1_555 1_555 yes
O(1) Co(1) O(3) 87.9(2) 2_766 1_555 2_766 yes
O(2) Co(1) O(2) 180.0 1_555 1_555 2_766 yes
O(2) Co(1) O(3) 77.6(1) 1_555 1_555 1_555 yes
O(2) Co(1) O(3) 102.4(1) 1_555 1_555 2_766 yes
O(2) Co(1) O(3) 102.4(1) 2_766 1_555 1_555 yes
O(2) Co(1) O(3) 77.6(1) 2_766 1_555 2_766 yes
O(3) Co(1) O(3) 180.0 1_555 1_555 2_766 yes
O(6) Co(2) O(6) 180.0 1_555 1_555 2_777 yes
O(6) Co(2) O(7) 92.5(2) 1_555 1_555 1_555 yes
O(6) Co(2) O(7) 87.5(2) 1_555 1_555 2_777 yes
O(6) Co(2) O(8) 88.1(2) 1_555 1_555 1_555 yes
O(6) Co(2) O(8) 91.9(2) 1_555 1_555 2_777 yes
O(6) Co(2) O(7) 87.5(2) 2_777 1_555 1_555 yes
O(6) Co(2) O(7) 92.5(2) 2_777 1_555 2_777 yes
O(6) Co(2) O(8) 91.9(2) 2_777 1_555 1_555 yes
O(6) Co(2) O(8) 88.1(2) 2_777 1_555 2_777 yes
O(7) Co(2) O(7) 180.0 1_555 1_555 2_777 yes
O(7) Co(2) O(8) 78.0(1) 1_555 1_555 1_555 yes
O(7) Co(2) O(8) 102.0(1) 1_555 1_555 2_777 yes
O(7) Co(2) O(8) 102.0(1) 2_777 1_555 1_555 yes
O(7) Co(2) O(8) 78.0(1) 2_777 1_555 2_777 yes
O(8) Co(2) O(8) 180.0 1_555 1_555 2_777 yes
Co(1) O(1) H(1) 121.6(3) 1_555 1_555 1_555 no
Co(1) O(1) H(2) 134.1(3) 1_555 1_555 1_555 no
H(1) O(1) H(2) 94.5(4) 1_555 1_555 1_555 no
Co(1) O(2) C(2) 116.1(3) 1_555 1_555 1_555 yes
Co(1) O(3) C(3) 112.9(3) 1_555 1_555 1_555 yes
Co(1) O(3) H(7) 127.9(2) 1_555 1_555 2_766 no
C(3) O(3) H(7) 119.0(3) 1_555 1_555 2_766 no
C(5) O(4) H(4) 135.1(4) 1_555 1_555 2_776 no
C(6) O(5) H(3) 126.8(4) 1_555 1_555 1_555 no
C(6) O(5) H(13) 119.1(4) 1_555 1_555 2_666 no
H(3) O(5) H(13) 109.8(2) 1_555 1_555 2_666 no
Co(2) O(6) H(3) 130.5(3) 1_555 1_555 1_555 no
Co(2) O(6) H(4) 126.9(3) 1_555 1_555 1_555 no
H(3) O(6) H(4) 102.3(4) 1_555 1_555 1_555 no
Co(2) O(7) C(8) 115.1(3) 1_555 1_555 1_555 yes
Co(2) O(8) C(9) 113.5(3) 1_555 1_555 1_555 yes
Co(2) O(8) H(11) 117.8(2) 1_555 1_555 1_665 no
C(9) O(8) H(11) 126.0(4) 1_555 1_555 1_665 no
C(11) O(9) H(1) 132.9(5) 1_555 1_555 2_766 no
C(12) O(10) H(2) 131.9(4) 1_555 1_555 1_556 no
C(14) O(11) H(7) 119.7(5) 1_555 1_555 1_555 no
C(19) O(12) H(13) 117.0(5) 1_555 1_555 1_555 no
C(13) N(1) C(17) 124.3(5) 1_555 1_555 1_555 yes
C(13) N(1) H(5) 114.8(7) 1_555 1_555 1_555 no
C(13) N(1) H(6) 27.4(3) 1_555 1_555 1_555 no
C(13) N(1) H(10) 151.6(4) 1_555 1_555 1_555 no
C(17) N(1) H(5) 120.9(7) 1_555 1_555 1_555 no
C(17) N(1) H(6) 151.3(5) 1_555 1_555 1_555 no
C(17) N(1) H(10) 27.7(3) 1_555 1_555 1_555 no
H(5) N(1) H(6) 87.6(5) 1_555 1_555 1_555 no
H(5) N(1) H(10) 93.4(5) 1_555 1_555 1_555 no
H(6) N(1) H(10) 179.0(3) 1_555 1_555 1_555 no
C(18) N(2) C(22) 123.5(5) 1_555 1_555 1_555 yes
C(18) N(2) H(11) 110.8(5) 1_555 1_555 1_555 no
C(18) N(2) H(16) 147.5(4) 1_555 1_555 1_555 no
C(22) N(2) H(11) 125.5(5) 1_555 1_555 1_555 no
C(22) N(2) H(16) 25.1(3) 1_555 1_555 1_555 no
H(11) N(2) H(16) 101.5(3) 1_555 1_555 1_555 no
Cl(1) C(1) C(2) 117.5(4) 1_555 1_555 1_555 yes
Cl(1) C(1) C(6) 119.3(4) 1_555 1_555 1_555 yes
C(2) C(1) C(6) 123.1(5) 1_555 1_555 1_555 yes
O(2) C(2) C(1) 125.4(5) 1_555 1_555 1_555 yes
O(2) C(2) C(3) 115.1(5) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 119.5(5) 1_555 1_555 1_555 yes
O(3) C(3) C(2) 115.7(5) 1_555 1_555 1_555 yes
O(3) C(3) C(4) 126.8(5) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 117.5(5) 1_555 1_555 1_555 yes
Cl(2) C(4) C(3) 119.3(4) 1_555 1_555 1_555 yes
Cl(2) C(4) C(5) 117.2(4) 1_555 1_555 1_555 yes
C(3) C(4) C(5) 123.5(5) 1_555 1_555 1_555 yes
O(4) C(5) C(4) 124.3(6) 1_555 1_555 1_555 yes
O(4) C(5) C(6) 117.3(5) 1_555 1_555 1_555 yes
C(4) C(5) C(6) 118.4(5) 1_555 1_555 1_555 yes
O(5) C(6) C(1) 125.7(5) 1_555 1_555 1_555 yes
O(5) C(6) C(5) 116.6(5) 1_555 1_555 1_555 yes
C(1) C(6) C(5) 117.7(5) 1_555 1_555 1_555 yes
Cl(3) C(7) C(8) 118.8(4) 1_555 1_555 1_555 yes
Cl(3) C(7) C(12) 118.8(4) 1_555 1_555 1_555 yes
C(8) C(7) C(12) 122.4(5) 1_555 1_555 1_555 yes
O(7) C(8) C(7) 124.4(5) 1_555 1_555 1_555 yes
O(7) C(8) C(9) 116.6(5) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 119.0(5) 1_555 1_555 1_555 yes
O(8) C(9) C(8) 115.2(5) 1_555 1_555 1_555 yes
O(8) C(9) C(10) 124.8(5) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 119.9(5) 1_555 1_555 1_555 yes
Cl(4) C(10) C(9) 120.6(4) 1_555 1_555 1_555 yes
Cl(4) C(10) C(11) 117.3(5) 1_555 1_555 1_555 yes
C(9) C(10) C(11) 122.1(5) 1_555 1_555 1_555 yes
O(9) C(11) C(10) 124.7(6) 1_555 1_555 1_555 yes
O(9) C(11) C(12) 117.6(5) 1_555 1_555 1_555 yes
C(10) C(11) C(12) 117.7(5) 1_555 1_555 1_555 yes
O(10) C(12) C(7) 125.0(5) 1_555 1_555 1_555 yes
O(10) C(12) C(11) 116.5(5) 1_555 1_555 1_555 yes
C(7) C(12) C(11) 118.5(5) 1_555 1_555 1_555 yes
N(1) C(13) C(14) 119.5(6) 1_555 1_555 1_555 yes
N(1) C(13) H(5) 22.3(3) 1_555 1_555 1_555 no
N(1) C(13) H(6) 119.0(5) 1_555 1_555 1_555 no
C(14) C(13) H(5) 141.8(5) 1_555 1_555 1_555 no
C(14) C(13) H(6) 120.9(6) 1_555 1_555 1_555 no
H(5) C(13) H(6) 97.0(4) 1_555 1_555 1_555 no
O(11) C(14) C(13) 122.1(6) 1_555 1_555 1_555 yes
O(11) C(14) C(15) 119.8(6) 1_555 1_555 1_555 yes
O(11) C(14) H(7) 26.7(2) 1_555 1_555 1_555 no
O(11) C(14) H(8) 92.2(4) 1_555 1_555 1_555 no
C(13) C(14) C(15) 118.1(6) 1_555 1_555 1_555 yes
C(13) C(14) H(7) 99.9(4) 1_555 1_555 1_555 no
C(13) C(14) H(8) 145.2(5) 1_555 1_555 1_555 no
C(15) C(14) H(7) 138.7(5) 1_555 1_555 1_555 no
C(15) C(14) H(8) 28.0(3) 1_555 1_555 1_555 no
H(7) C(14) H(8) 111.3(3) 1_555 1_555 1_555 no
C(14) C(15) C(16) 119.8(6) 1_555 1_555 1_555 yes
C(14) C(15) H(8) 113.2(6) 1_555 1_555 1_555 no
C(14) C(15) H(9) 153.0(5) 1_555 1_555 1_555 no
C(16) C(15) H(8) 125.8(6) 1_555 1_555 1_555 no
C(16) C(15) H(9) 34.2(3) 1_555 1_555 1_555 no
H(8) C(15) H(9) 93.8(4) 1_555 1_555 1_555 no
C(15) C(16) C(17) 120.4(6) 1_555 1_555 1_555 yes
C(15) C(16) H(9) 104.7(6) 1_555 1_555 1_555 no
C(15) C(16) H(10) 142.8(5) 1_555 1_555 1_555 no
C(17) C(16) H(9) 133.6(7) 1_555 1_555 1_555 no
C(17) C(16) H(10) 22.7(3) 1_555 1_555 1_555 no
H(9) C(16) H(10) 112.2(5) 1_555 1_555 1_555 no
N(1) C(17) C(16) 117.8(6) 1_555 1_555 1_555 yes
N(1) C(17) H(5) 20.1(3) 1_555 1_555 1_555 no
N(1) C(17) H(10) 115.1(7) 1_555 1_555 1_555 no
C(16) C(17) H(5) 137.8(6) 1_555 1_555 1_555 no
C(16) C(17) H(10) 126.6(7) 1_555 1_555 1_555 no
H(5) C(17) H(10) 95.2(5) 1_555 1_555 1_555 no
N(2) C(18) C(19) 119.7(5) 1_555 1_555 1_555 yes
N(2) C(18) H(11) 32.6(3) 1_555 1_555 1_555 no
N(2) C(18) H(12) 137.7(6) 1_555 1_555 1_555 no
C(19) C(18) H(11) 151.9(5) 1_555 1_555 1_555 no
C(19) C(18) H(12) 102.2(5) 1_555 1_555 1_555 no
H(11) C(18) H(12) 105.2(4) 1_555 1_555 1_555 no
O(12) C(19) C(18) 123.5(6) 1_555 1_555 1_555 yes
O(12) C(19) C(20) 118.5(5) 1_555 1_555 1_555 yes
O(12) C(19) H(12) 91.0(4) 1_555 1_555 1_555 no
O(12) C(19) H(13) 23.9(2) 1_555 1_555 1_555 no
O(12) C(19) H(14) 87.3(4) 1_555 1_555 1_555 no
C(18) C(19) C(20) 117.9(6) 1_555 1_555 1_555 yes
C(18) C(19) H(12) 32.9(3) 1_555 1_555 1_555 no
C(18) C(19) H(13) 99.7(4) 1_555 1_555 1_555 no
C(18) C(19) H(14) 147.8(5) 1_555 1_555 1_555 no
C(20) C(19) H(12) 150.2(5) 1_555 1_555 1_555 no
C(20) C(19) H(13) 142.4(5) 1_555 1_555 1_555 no
C(20) C(19) H(14) 32.5(3) 1_555 1_555 1_555 no
H(12) C(19) H(13) 67.1(2) 1_555 1_555 1_555 no
H(12) C(19) H(14) 174.8(4) 1_555 1_555 1_555 no
H(13) C(19) H(14) 111.1(3) 1_555 1_555 1_555 no
C(19) C(20) C(21) 120.5(5) 1_555 1_555 1_555 yes
C(19) C(20) H(14) 96.5(6) 1_555 1_555 1_555 no
C(19) C(20) H(15) 150.5(5) 1_555 1_555 1_555 no
C(21) C(20) H(14) 137.8(6) 1_555 1_555 1_555 no
C(21) C(20) H(15) 31.5(3) 1_555 1_555 1_555 no
H(14) C(20) H(15) 107.4(4) 1_555 1_555 1_555 no
C(20) C(21) C(22) 119.3(6) 1_555 1_555 1_555 yes
C(20) C(21) H(15) 105.4(6) 1_555 1_555 1_555 no
C(20) C(21) H(16) 143.5(5) 1_555 1_555 1_555 no
C(22) C(21) H(15) 133.7(7) 1_555 1_555 1_555 no
C(22) C(21) H(16) 25.0(3) 1_555 1_555 1_555 no
H(15) C(21) H(16) 108.8(4) 1_555 1_555 1_555 no
N(2) C(22) C(21) 118.9(6) 1_555 1_555 1_555 yes
N(2) C(22) H(16) 120.6(6) 1_555 1_555 1_555 no
C(21) C(22) H(16) 119.5(7) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co(1) O(1) 2.077(4) 1_555 1_555 yes
Co(1) O(1) 2.077(4) 1_555 2_766 yes
Co(1) O(2) 2.069(4) 1_555 1_555 yes
Co(1) O(2) 2.069(4) 1_555 2_766 yes
Co(1) O(3) 2.125(4) 1_555 1_555 yes
Co(1) O(3) 2.125(4) 1_555 2_766 yes
Co(2) O(6) 2.076(4) 1_555 1_555 yes
Co(2) O(6) 2.076(4) 1_555 2_777 yes
Co(2) O(7) 2.065(4) 1_555 1_555 yes
Co(2) O(7) 2.065(4) 1_555 2_777 yes
Co(2) O(8) 2.114(4) 1_555 1_555 yes
Co(2) O(8) 2.114(4) 1_555 2_777 yes
Cl(1) C(1) 1.734(5) 1_555 1_555 yes
Cl(2) C(4) 1.740(6) 1_555 1_555 yes
Cl(3) C(7) 1.725(6) 1_555 1_555 yes
Cl(4) C(10) 1.725(6) 1_555 1_555 yes
O(1) H(1) 0.990 1_555 1_555 no
O(1) H(2) 0.963 1_555 1_555 no
O(2) C(2) 1.265(6) 1_555 1_555 yes
O(3) C(3) 1.278(6) 1_555 1_555 yes
O(3) H(7) 1.797 1_555 2_766 no
O(4) C(5) 1.235(6) 1_555 1_555 yes
O(4) H(4) 1.687 1_555 2_776 no
O(5) C(6) 1.250(6) 1_555 1_555 yes
O(5) H(3) 1.831 1_555 1_555 no
O(5) H(13) 1.864 1_555 2_666 no
O(6) H(3) 0.941 1_555 1_555 no
O(6) H(4) 1.048 1_555 1_555 no
O(7) C(8) 1.262(6) 1_555 1_555 yes
O(8) C(9) 1.281(6) 1_555 1_555 yes
O(8) H(11) 1.764 1_555 1_665 no
O(9) C(11) 1.232(6) 1_555 1_555 yes
O(9) H(1) 1.766 1_555 2_766 no
O(10) C(12) 1.249(6) 1_555 1_555 yes
O(10) H(2) 1.893 1_555 1_556 no
O(11) C(14) 1.328(7) 1_555 1_555 yes
O(11) H(7) 1.077 1_555 1_555 no
O(12) C(19) 1.331(7) 1_555 1_555 yes
O(12) H(13) 0.856 1_555 1_555 no
N(1) C(13) 1.319(8) 1_555 1_555 yes
N(1) C(17) 1.345(9) 1_555 1_555 yes
N(1) H(5) 0.733 1_555 1_555 no
N(1) H(6) 2.086 1_555 1_555 no
N(1) H(10) 2.013 1_555 1_555 no
N(2) C(18) 1.324(8) 1_555 1_555 yes
N(2) C(22) 1.335(8) 1_555 1_555 yes
N(2) H(11) 1.194 1_555 1_555 no
N(2) H(16) 2.039 1_555 1_555 no
C(1) C(2) 1.386(8) 1_555 1_555 yes
C(1) C(6) 1.385(7) 1_555 1_555 yes
C(2) C(3) 1.534(7) 1_555 1_555 yes
C(3) C(4) 1.380(7) 1_555 1_555 yes
C(4) C(5) 1.403(8) 1_555 1_555 yes
C(5) C(6) 1.547(8) 1_555 1_555 yes
C(7) C(8) 1.393(7) 1_555 1_555 yes
C(7) C(12) 1.399(8) 1_555 1_555 yes
C(8) C(9) 1.521(7) 1_555 1_555 yes
C(9) C(10) 1.371(8) 1_555 1_555 yes
C(10) C(11) 1.429(8) 1_555 1_555 yes
C(11) C(12) 1.545(8) 1_555 1_555 yes
C(13) C(14) 1.380(8) 1_555 1_555 yes
C(13) H(5) 1.757 1_555 1_555 no
C(13) H(6) 1.098 1_555 1_555 no
C(14) C(15) 1.391(8) 1_555 1_555 yes
C(14) H(7) 2.084 1_555 1_555 no
C(14) H(8) 2.040 1_555 1_555 no
C(15) C(16) 1.375(9) 1_555 1_555 yes
C(15) H(8) 1.041 1_555 1_555 no
C(15) H(9) 2.027 1_555 1_555 no
C(16) C(17) 1.363(9) 1_555 1_555 yes
C(16) H(9) 1.179 1_555 1_555 no
C(16) H(10) 2.145 1_555 1_555 no
C(17) H(5) 1.832 1_555 1_555 no
C(17) H(10) 1.032 1_555 1_555 no
C(18) C(19) 1.387(8) 1_555 1_555 yes
C(18) H(11) 2.074 1_555 1_555 no
C(18) H(12) 1.064 1_555 1_555 no
C(19) C(20) 1.391(8) 1_555 1_555 yes
C(19) H(12) 1.917 1_555 1_555 no
C(19) H(13) 1.881 1_555 1_555 no
C(19) H(14) 1.779 1_555 1_555 no
C(20) C(21) 1.366(8) 1_555 1_555 yes
C(20) H(14) 0.962 1_555 1_555 no
C(20) H(15) 1.927 1_555 1_555 no
C(21) C(22) 1.380(9) 1_555 1_555 yes
C(21) H(15) 1.043 1_555 1_555 no
C(21) H(16) 2.068 1_555 1_555 no
C(22) H(16) 1.004 1_555 1_555 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl(1) O(12) 3.128(4) 1_555 2_666 ?
O(1) O(10) 2.786(6) 1_555 1_554 ?
O(1) O(9) 3.112(6) 1_555 1_554 ?
O(4) O(6) 2.704(6) 1_555 2_776 ?
O(5) O(12) 2.675(6) 1_555 2_666 ?
O(8) N(2) 2.920(6) 1_555 1_665 ?
O(10) N(1) 2.866(7) 1_555 1_556 ?
