#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/96/7009664.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_7009664
loop_
_publ_author_name
'Angus, Patricia M.'
'Elliott, Anthony J.'
'Sargeson, Alan M.'
'Willis, Anthony C.'
_publ_section_title
;
 Template synthesis of amidine- and amide-functionalised cobalt(III)
 hexaaza cage complexes
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2933
_journal_paper_doi               10.1039/b002531n
_journal_year                    2000
_chemical_formula_moiety         'C16 H32 Co N7 2-, 2(Cl O4 -) '
_chemical_formula_sum            'C16 H32 Cl2 Co N7 O8'
_chemical_formula_weight         580.31
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2000-03-15
_audit_creation_method           'by teXsan v1.8'
_audit_update_record
;
1994-07-19  Report prepared by ACW for AJE etc
2000-03-15  Cif produced
2000-03-15  ACW modifies cif
2000-03-16  cif passes checkcif with alerts arising from max 2theta
;
_cell_angle_alpha                90
_cell_angle_beta                 108.522(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.143(1)
_cell_length_b                   10.794(2)
_cell_length_c                   17.061(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      54.9
_cell_measurement_theta_min      52.2
_cell_volume                     4565.0(10)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SHELXS86 (Sheldrick, 1985)
;
_diffrn_ambient_temperature      213.2
_diffrn_measurement_device_details
;
Rigaku AFC6R diffractometer with extended arm and
evacuated collimator and beam tunnel.
Data cannot be collected beyond ψ 60 deg in this configuration.
;
_diffrn_measurement_device_type  'Rigaku AFC6R'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.01055
_diffrn_orient_matrix_UB_12      -0.04954
_diffrn_orient_matrix_UB_13      0.05223
_diffrn_orient_matrix_UB_21      0.03886
_diffrn_orient_matrix_UB_22      0.01821
_diffrn_orient_matrix_UB_23      0.00820
_diffrn_orient_matrix_UB_31      -0.00243
_diffrn_orient_matrix_UB_32      0.07614
_diffrn_orient_matrix_UB_33      0.03203
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.02839
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3734
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         60.05
_diffrn_reflns_theta_min         3.57
_diffrn_standards_decay_%        -0.44
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.588
_exptl_absorpt_correction_T_max  0.580
_exptl_absorpt_correction_T_min  0.396
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416.00
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.640
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     404
_refine_ls_number_reflns         2284
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.0410
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00001|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0260
_reflns_number_gt                2284
_reflns_number_total             3385
_reflns_threshold_expression     I>3.00σ(I)
_cod_data_source_file            b002531n.txt
_cod_data_source_block           AJE3_-60_deg_C_-_crystal_#2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00001|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) + 0.00001|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4564.9(9)
_cod_original_sg_symbol_H-M      'C 2/c      '
_cod_original_formula_sum        'C16 H32 Cl2 Co N7 O8 '
_cod_database_code               7009664
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'  1/2+x,   1/2+y,   +z'
'   -x,   +y,1/2-z'
'   1/2-x,   1/2+y,   1/2-z'
'   -x,   -y,   -z'
'   1/2-x,   1/2-y,   -z'
'   +x,   -y,1/2+z'
'   1/2+x,   1/2-y,   1/2+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_occupancy
_atom_site_refinement_flags
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Co(1) 0.36008(2) 0.24600(7) 0.32275(4) 0.0151(2) 1.000 . Uani d ?
Cl(1) 0.0000 0.2946(2) 0.2500 0.0364(5) 1. ST Uani d ?
Cl(2) 0.12091(5) 0.2995(1) 0.04847(8) 0.0367(4) 1.000 . Uani d ?
Cl(3) 0.5000 0.3139(1) 0.2500 0.0346(5) 1. ST Uani d ?
O(11) 0.0325(1) 0.3709(3) 0.3159(2) 0.046(1) 1.000 . Uani d ?
O(12) 0.0347(1) 0.2206(4) 0.2206(3) 0.090(2) 1.000 . Uani d ?
O(21) 0.1148(2) 0.4205(3) 0.0138(2) 0.069(1) 1.000 . Uani d ?
O(22) 0.1449(2) 0.2223(3) 0.0032(2) 0.069(1) 1.000 . Uani d ?
O(23) 0.0703(1) 0.2529(4) 0.0472(2) 0.077(1) 1.000 . Uani d ?
O(24) 0.1553(1) 0.3067(4) 0.1320(2) 0.083(2) 1.000 . Uani d ?
O(31) 0.2458(1) -0.0061(3) 0.2091(2) 0.0272(9) 1.000 . Uani d ?
O(50) 0.1530(2) 0.2780(4) 0.3060(3) 0.072(2) 1.000 . Uani d ?
N(1) 0.2564(1) 0.0120(3) 0.0190(2) 0.036(1) 1.000 . Uani d ?
N(12) 0.3986(1) 0.1521(3) 0.2590(2) 0.018(1) 1.000 . Uani d ?
N(15) 0.4071(1) 0.1599(3) 0.4212(2) 0.021(1) 1.000 . Uani d ?
N(22) 0.3184(1) 0.3358(3) 0.2211(2) 0.019(1) 1.000 . Uani d ?
N(25) 0.4121(1) 0.3845(3) 0.3434(2) 0.018(1) 1.000 . Uani d ?
N(32) 0.3051(1) 0.1237(3) 0.2987(2) 0.017(1) 1.000 . Uani d ?
N(35) 0.3200(1) 0.3137(3) 0.3933(2) 0.017(1) 1.000 . Uani d ?
C(1) 0.2776(2) 0.0580(4) 0.0801(3) 0.025(1) 1.000 . Uani d ?
C(2) 0.3054(2) 0.1216(4) 0.1589(2) 0.020(1) 1.000 . Uani d ?
C(3) 0.4121(2) 0.3682(4) 0.4915(3) 0.022(1) 1.000 . Uani d ?
C(4) 0.4368(2) 0.4310(5) 0.5751(3) 0.034(2) 1.000 . Uani d ?
C(11) 0.3662(2) 0.1019(4) 0.1766(3) 0.023(1) 1.000 . Uani d ?
C(13) 0.4300(2) 0.0532(4) 0.3139(3) 0.027(1) 1.000 . Uani d ?
C(14) 0.4532(2) 0.1070(4) 0.3983(3) 0.028(1) 1.000 . Uani d ?
C(16) 0.4250(2) 0.2299(5) 0.5015(3) 0.027(1) 1.000 . Uani d ?
C(21) 0.2904(2) 0.2605(4) 0.1465(3) 0.023(1) 1.000 . Uani d ?
C(23) 0.3556(2) 0.4307(4) 0.2050(3) 0.023(1) 1.000 . Uani d ?
C(24) 0.3854(2) 0.4877(4) 0.2868(3) 0.025(1) 1.000 . Uani d ?
C(26) 0.4377(2) 0.4241(4) 0.4310(3) 0.027(1) 1.000 . Uani d ?
C(31) 0.2839(2) 0.0709(4) 0.2273(3) 0.021(1) 1.000 . Uani d ?
C(33) 0.2755(2) 0.1092(4) 0.3582(3) 0.025(1) 1.000 . Uani d ?
C(34) 0.2948(2) 0.2074(4) 0.4242(3) 0.024(1) 1.000 . Uani d ?
C(36) 0.3515(2) 0.3939(4) 0.4632(3) 0.025(1) 1.000 . Uani d ?
H(4A) 0.424(2) 0.393(4) 0.616(2) 0.040 1.000 . Uiso d ?
H(4B) 0.429(2) 0.518(4) 0.570(2) 0.040 1.000 . Uiso d ?
H(4C) 0.472(2) 0.417(4) 0.595(2) 0.040 1.000 . Uiso d ?
H(11A) 0.372(1) 0.011(4) 0.174(2) 0.027 1.000 . Uiso d ?
H(11B) 0.378(1) 0.146(3) 0.135(2) 0.027 1.000 . Uiso d ?
H(12) 0.422(1) 0.203(3) 0.250(2) 0.022 1.000 . Uiso d ?
H(13A) 0.457(1) 0.026(3) 0.293(2) 0.032 1.000 . Uiso d ?
H(13B) 0.403(1) -0.015(3) 0.314(2) 0.032 1.000 . Uiso d ?
H(14A) 0.472(2) 0.052(4) 0.436(2) 0.034 1.000 . Uiso d ?
H(14B) 0.483(1) 0.181(3) 0.401(2) 0.034 1.000 . Uiso d ?
H(15) 0.391(2) 0.098(3) 0.427(2) 0.025 1.000 . Uiso d ?
H(16A) 0.411(1) 0.194(3) 0.544(2) 0.032 1.000 . Uiso d ?
H(16B) 0.461(1) 0.221(4) 0.522(2) 0.032 1.000 . Uiso d ?
H(21A) 0.250(1) 0.274(3) 0.134(2) 0.028 1.000 . Uiso d ?
H(21B) 0.299(1) 0.291(3) 0.100(2) 0.028 1.000 . Uiso d ?
H(22) 0.293(1) 0.373(3) 0.235(2) 0.022 1.000 . Uiso d ?
H(23A) 0.381(1) 0.388(3) 0.177(2) 0.027 1.000 . Uiso d ?
H(23B) 0.335(1) 0.487(3) 0.165(2) 0.027 1.000 . Uiso d ?
H(24A) 0.360(1) 0.530(3) 0.309(2) 0.030 1.000 . Uiso d ?
H(24B) 0.410(1) 0.546(4) 0.282(2) 0.030 1.000 . Uiso d ?
H(25) 0.437(1) 0.355(3) 0.326(2) 0.021 1.000 . Uiso d ?
H(26A) 0.475(1) 0.398(3) 0.449(2) 0.032 1.000 . Uiso d ?
H(26B) 0.435(1) 0.512(4) 0.432(2) 0.032 1.000 . Uiso d ?
H(33A) 0.238(1) 0.123(4) 0.331(2) 0.030 1.000 . Uiso d ?
H(33B) 0.284(1) 0.025(3) 0.384(2) 0.030 1.000 . Uiso d ?
H(34A) 0.325(1) 0.176(3) 0.475(2) 0.028 1.000 . Uiso d ?
H(34B) 0.264(1) 0.237(4) 0.440(2) 0.028 1.000 . Uiso d ?
H(35) 0.293(1) 0.366(3) 0.359(2) 0.021 1.000 . Uiso d ?
H(36A) 0.339(1) 0.384(4) 0.509(2) 0.030 1.000 . Uiso d ?
H(36B) 0.346(1) 0.488(3) 0.444(2) 0.030 1.000 . Uiso d ?
H(50A) 0.117(2) 0.277(5) 0.294(3) 0.085 1.000 . Uiso d ?
H(50B) 0.161(2) 0.291(5) 0.253(3) 0.085 1.000 . Uiso d ?
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
C 0 128 0.017 0.009
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 256 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Cl 0 16 0.348 0.702
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Co 0 8 -2.464 3.608
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 56 0.029 0.018
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 64 0.047 0.032
;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
-6 0 2
0 0 4
0 2 0
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
N(12) Co(1) N(15) 86.5(1) . . . yes
N(12) Co(1) N(22) 90.2(1) . . . yes
N(12) Co(1) N(25) 92.5(1) . . . yes
N(12) Co(1) N(32) 90.5(1) . . . yes
N(12) Co(1) N(35) 170.9(1) . . . yes
N(15) Co(1) N(22) 175.1(1) . . . yes
N(15) Co(1) N(25) 89.9(1) . . . yes
N(15) Co(1) N(32) 94.6(1) . . . yes
N(15) Co(1) N(35) 87.9(1) . . . yes
N(22) Co(1) N(25) 86.7(1) . . . yes
N(22) Co(1) N(32) 89.0(1) . . . yes
N(22) Co(1) N(35) 95.9(1) . . . yes
N(25) Co(1) N(32) 174.8(1) . . . yes
N(25) Co(1) N(35) 94.6(1) . . . yes
N(32) Co(1) N(35) 82.9(1) . . . yes
O(11) Cl(1) O(11) 110.0(3) . . 2 yes
O(11) Cl(1) O(12) 108.3(2) . . . yes
O(11) Cl(1) O(12) 109.5(2) . . 2 yes
O(11) Cl(1) O(12) 109.5(2) 2 . . yes
O(11) Cl(1) O(12) 108.3(2) 2 . 2 yes
O(12) Cl(1) O(12) 111.2(4) . . 2 yes
O(21) Cl(2) O(22) 109.0(2) . . . yes
O(21) Cl(2) O(23) 109.9(2) . . . yes
O(21) Cl(2) O(24) 108.5(3) . . . yes
O(22) Cl(2) O(23) 111.1(2) . . . yes
O(22) Cl(2) O(24) 109.3(2) . . . yes
O(23) Cl(2) O(24) 109.0(2) . . . yes
H(50A) O(50) H(50B) 107(5) . . . no
Co(1) N(12) C(11) 117.8(3) . . . yes
Co(1) N(12) C(13) 107.3(3) . . . yes
Co(1) N(12) H(12) 107(3) . . . no
C(11) N(12) C(13) 111.6(3) . . . yes
C(11) N(12) H(12) 106(3) . . . no
C(13) N(12) H(12) 107(3) . . . no
Co(1) N(15) C(14) 107.1(3) . . . yes
Co(1) N(15) C(16) 117.9(3) . . . yes
Co(1) N(15) H(15) 106(3) . . . no
C(14) N(15) C(16) 112.8(3) . . . yes
C(14) N(15) H(15) 102(3) . . . no
C(16) N(15) H(15) 109(3) . . . no
Co(1) N(22) C(21) 117.7(3) . . . yes
Co(1) N(22) C(23) 106.7(3) . . . yes
Co(1) N(22) H(22) 104(3) . . . no
C(21) N(22) C(23) 112.9(3) . . . yes
C(21) N(22) H(22) 106(3) . . . no
C(23) N(22) H(22) 109(3) . . . no
Co(1) N(25) C(24) 107.2(3) . . . yes
Co(1) N(25) C(26) 117.3(3) . . . yes
Co(1) N(25) H(25) 102(3) . . . no
C(24) N(25) C(26) 113.7(3) . . . yes
C(24) N(25) H(25) 108(3) . . . no
C(26) N(25) H(25) 108(3) . . . no
Co(1) N(32) C(31) 125.1(3) . . . yes
Co(1) N(32) C(33) 117.1(3) . . . yes
C(31) N(32) C(33) 116.2(3) . . . yes
Co(1) N(35) C(34) 107.9(2) . . . yes
Co(1) N(35) C(36) 115.9(3) . . . yes
Co(1) N(35) H(35) 106(2) . . . no
C(34) N(35) C(36) 110.9(3) . . . yes
C(34) N(35) H(35) 110(2) . . . no
C(36) N(35) H(35) 106(2) . . . no
N(1) C(1) C(2) 178.4(5) . . . yes
C(1) C(2) C(11) 107.1(3) . . . yes
C(1) C(2) C(21) 107.2(4) . . . yes
C(1) C(2) C(31) 109.3(3) . . . yes
C(11) C(2) C(21) 111.3(3) . . . yes
C(11) C(2) C(31) 113.8(3) . . . yes
C(21) C(2) C(31) 107.9(3) . . . yes
C(4) C(3) C(16) 108.5(4) . . . yes
C(4) C(3) C(26) 108.1(4) . . . yes
C(4) C(3) C(36) 107.6(4) . . . yes
C(16) C(3) C(26) 109.5(4) . . . yes
C(16) C(3) C(36) 112.5(4) . . . yes
C(26) C(3) C(36) 110.4(4) . . . yes
C(3) C(4) H(4A) 110(3) . . . no
C(3) C(4) H(4B) 110(3) . . . no
C(3) C(4) H(4C) 112(3) . . . no
H(4A) C(4) H(4B) 112(4) . . . no
H(4A) C(4) H(4C) 102(4) . . . no
H(4B) C(4) H(4C) 111(4) . . . no
N(12) C(11) C(2) 112.2(3) . . . yes
N(12) C(11) H(11A) 110(2) . . . no
N(12) C(11) H(11B) 107(2) . . . no
C(2) C(11) H(11A) 107(2) . . . no
C(2) C(11) H(11B) 109(2) . . . no
H(11A) C(11) H(11B) 112(3) . . . no
N(12) C(13) C(14) 107.6(4) . . . yes
N(12) C(13) H(13A) 109(2) . . . no
N(12) C(13) H(13B) 106(2) . . . no
C(14) C(13) H(13A) 112(3) . . . no
C(14) C(13) H(13B) 111(2) . . . no
H(13A) C(13) H(13B) 112(3) . . . no
N(15) C(14) C(13) 106.7(4) . . . yes
N(15) C(14) H(14A) 111(3) . . . no
N(15) C(14) H(14B) 109(2) . . . no
C(13) C(14) H(14A) 113(3) . . . no
C(13) C(14) H(14B) 113(2) . . . no
H(14A) C(14) H(14B) 104(3) . . . no
N(15) C(16) C(3) 113.3(4) . . . yes
N(15) C(16) H(16A) 113(2) . . . no
N(15) C(16) H(16B) 106(3) . . . no
C(3) C(16) H(16A) 110(2) . . . no
C(3) C(16) H(16B) 108(3) . . . no
H(16A) C(16) H(16B) 105(3) . . . no
N(22) C(21) C(2) 112.1(3) . . . yes
N(22) C(21) H(21A) 107(2) . . . no
N(22) C(21) H(21B) 110(2) . . . no
C(2) C(21) H(21A) 112(2) . . . no
C(2) C(21) H(21B) 110(2) . . . no
H(21A) C(21) H(21B) 106(3) . . . no
N(22) C(23) C(24) 106.6(3) . . . yes
N(22) C(23) H(23A) 109(2) . . . no
N(22) C(23) H(23B) 108(2) . . . no
C(24) C(23) H(23A) 113(2) . . . no
C(24) C(23) H(23B) 115(2) . . . no
H(23A) C(23) H(23B) 105(3) . . . no
N(25) C(24) C(23) 107.0(3) . . . yes
N(25) C(24) H(24A) 109(2) . . . no
N(25) C(24) H(24B) 112(2) . . . no
C(23) C(24) H(24A) 110(2) . . . no
C(23) C(24) H(24B) 111(2) . . . no
H(24A) C(24) H(24B) 108(3) . . . no
N(25) C(26) C(3) 114.3(4) . . . yes
N(25) C(26) H(26A) 108(2) . . . no
N(25) C(26) H(26B) 107(2) . . . no
C(3) C(26) H(26A) 107(2) . . . no
C(3) C(26) H(26B) 110(2) . . . no
H(26A) C(26) H(26B) 110(3) . . . no
O(31) C(31) N(32) 126.1(4) . . . yes
O(31) C(31) C(2) 119.7(4) . . . yes
N(32) C(31) C(2) 113.9(3) . . . yes
N(32) C(33) C(34) 108.3(3) . . . yes
N(32) C(33) H(33A) 110(2) . . . no
N(32) C(33) H(33B) 108(2) . . . no
C(34) C(33) H(33A) 107(2) . . . no
C(34) C(33) H(33B) 110(2) . . . no
H(33A) C(33) H(33B) 114(3) . . . no
N(35) C(34) C(33) 110.9(3) . . . yes
N(35) C(34) H(34A) 104(2) . . . no
N(35) C(34) H(34B) 109(2) . . . no
C(33) C(34) H(34A) 112(2) . . . no
C(33) C(34) H(34B) 109(2) . . . no
H(34A) C(34) H(34B) 111(3) . . . no
N(35) C(36) C(3) 113.7(4) . . . yes
N(35) C(36) H(36A) 110(2) . . . no
N(35) C(36) H(36B) 109(2) . . . no
C(3) C(36) H(36A) 108(2) . . . no
C(3) C(36) H(36B) 107(2) . . . no
H(36A) C(36) H(36B) 109(3) . . . 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) N(12) 1.980(3) . . yes
Co(1) N(15) 1.971(4) . . yes
Co(1) N(22) 1.983(3) . . yes
Co(1) N(25) 1.976(3) . . yes
Co(1) N(32) 1.898(3) . . yes
Co(1) N(35) 1.971(3) . . yes
Cl(1) O(11) 1.434(3) . . yes
Cl(1) O(11) 1.434(3) . 2 yes
Cl(1) O(12) 1.416(3) . . yes
Cl(1) O(12) 1.416(3) . 2 yes
Cl(2) O(21) 1.421(3) . . yes
Cl(2) O(22) 1.412(3) . . yes
Cl(2) O(23) 1.410(3) . . yes
Cl(2) O(24) 1.426(4) . . yes
O(31) C(31) 1.259(4) . . yes
O(50) H(50A) 0.89(5) . . no
O(50) H(50B) 1.00(5) . . no
N(1) C(1) 1.129(5) . . yes
N(12) C(11) 1.495(5) . . yes
N(12) C(13) 1.482(5) . . yes
N(12) H(12) 0.87(3) . . no
N(15) C(14) 1.493(5) . . yes
N(15) C(16) 1.503(5) . . yes
N(15) H(15) 0.81(3) . . no
N(22) C(21) 1.491(5) . . yes
N(22) C(23) 1.497(5) . . yes
N(22) H(22) 0.88(3) . . no
N(25) C(24) 1.495(5) . . yes
N(25) C(26) 1.494(5) . . yes
N(25) H(25) 0.85(3) . . no
N(32) C(31) 1.298(5) . . yes
N(32) C(33) 1.467(5) . . yes
N(35) C(34) 1.499(5) . . yes
N(35) C(36) 1.492(5) . . yes
N(35) H(35) 0.95(3) . . no
C(1) C(2) 1.479(5) . . yes
C(2) C(11) 1.534(5) . . yes
C(2) C(21) 1.548(6) . . yes
C(2) C(31) 1.548(5) . . yes
C(3) C(4) 1.525(6) . . yes
C(3) C(16) 1.527(6) . . yes
C(3) C(26) 1.523(6) . . yes
C(3) C(36) 1.527(5) . . yes
C(4) H(4A) 0.95(4) . . no
C(4) H(4B) 0.96(4) . . no
C(4) H(4C) 0.88(4) . . no
C(11) H(11A) 1.00(4) . . no
C(11) H(11B) 0.98(3) . . no
C(13) C(14) 1.492(6) . . yes
C(13) H(13A) 0.93(4) . . no
C(13) H(13B) 1.03(4) . . no
C(14) H(14A) 0.90(4) . . no
C(14) H(14B) 1.10(4) . . no
C(16) H(16A) 0.99(4) . . no
C(16) H(16B) 0.90(4) . . no
C(21) H(21A) 1.01(4) . . no
C(21) H(21B) 0.95(4) . . no
C(23) C(24) 1.497(6) . . yes
C(23) H(23A) 1.04(3) . . no
C(23) H(23B) 0.96(4) . . no
C(24) H(24A) 0.98(4) . . no
C(24) H(24B) 0.94(4) . . no
C(26) H(26A) 0.98(4) . . no
C(26) H(26B) 0.95(4) . . no
C(33) C(34) 1.512(6) . . yes
C(33) H(33A) 0.96(4) . . no
C(33) H(33B) 1.01(4) . . no
C(34) H(34A) 1.03(4) . . no
C(34) H(34B) 0.97(3) . . no
C(36) H(36A) 0.94(4) . . no
C(36) H(36B) 1.06(4) . . 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(3) N(12) 3.219(3) . . no
Cl(3) N(12) 3.219(3) . 2_655 no
Cl(3) N(25) 3.275(3) . . no
Cl(3) N(25) 3.275(3) . 2_655 no
O(11) C(16) 3.151(5) . 7_556 no
O(11) C(13) 3.317(5) . 5_455 no
O(11) C(13) 3.334(5) . 6 no
O(11) O(50) 3.361(5) . . no
O(12) O(50) 3.034(5) . . no
O(12) C(24) 3.296(5) . 6_545 no
O(12) C(4) 3.370(7) . 8_454 no
O(12) O(23) 3.389(5) . . no
O(21) N(15) 2.939(4) . 6 no
O(21) C(14) 3.340(6) . 6 no
O(21) C(11) 3.447(5) . 7 no
O(21) C(16) 3.483(6) . 6 no
O(22) C(21) 3.488(5) . 7 no
O(22) C(11) 3.539(6) . 7 no
O(22) C(36) 3.588(6) . 6_545 no
O(23) C(26) 3.582(6) . 6_545 no
O(24) O(50) 3.004(6) . . no
O(24) C(21) 3.496(6) . . no
O(31) N(35) 2.808(4) . 6_545 no
O(31) N(22) 2.902(4) . 6_545 no
O(31) C(36) 3.396(5) . 6_545 no
O(31) C(24) 3.454(5) . 6_545 no
O(31) C(23) 3.481(5) . 6_545 no
O(31) O(50) 3.594(5) . 6_545 no
O(50) C(24) 3.510(6) . 6_545 no
O(50) C(33) 3.542(6) . . no
O(50) C(11) 3.558(6) . 6 no
N(1) C(36) 3.197(6) . 6_545 no
N(1) C(34) 3.204(6) . 4_554 no
N(1) C(33) 3.218(6) . 4_554 no
N(1) N(35) 3.563(5) . 6_545 no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Co(1) N(12) C(11) C(2) . . . . -6.0(5) no
Co(1) N(12) C(13) C(14) . . . . -39.9(4) no
Co(1) N(15) C(14) C(13) . . . . -42.4(4) no
Co(1) N(15) C(16) C(3) . . . . -10.6(5) no
Co(1) N(22) C(21) C(2) . . . . -7.8(5) no
Co(1) N(22) C(23) C(24) . . . . -42.7(4) no
Co(1) N(25) C(24) C(23) . . . . -41.1(4) no
Co(1) N(25) C(26) C(3) . . . . -11.1(5) no
Co(1) N(32) C(31) O(31) . . . . -176.6(3) no
Co(1) N(32) C(31) C(2) . . . . -3.2(5) no
Co(1) N(32) C(33) C(34) . . . . 4.2(5) no
Co(1) N(35) C(34) C(33) . . . . -37.3(4) no
Co(1) N(35) C(36) C(3) . . . . -24.6(5) no
O(31) C(31) N(32) C(33) . . . . -11.7(6) no
O(31) C(31) C(2) C(1) . . . . -4.4(5) no
O(31) C(31) C(2) C(11) . . . . -124.1(4) no
O(31) C(31) C(2) C(21) . . . . 111.8(4) no
N(1) C(1) C(2) C(11) . . . . -90.8(2) no
N(1) C(1) C(2) C(21) . . . . 28.8(2) no
N(1) C(1) C(2) C(31) . . . . 145.5(2) no
N(12) Co(1) N(15) C(14) . . . . 16.5(3) no
N(12) Co(1) N(15) C(16) . . . . 144.9(3) no
N(12) Co(1) N(22) C(21) . . . . 51.5(3) no
N(12) Co(1) N(22) C(23) . . . . -76.4(3) no
N(12) Co(1) N(25) C(24) . . . . 103.9(3) no
N(12) Co(1) N(25) C(26) . . . . -126.8(3) no
N(12) Co(1) N(32) C(31) . . . . -42.3(3) no
N(12) Co(1) N(32) C(33) . . . . 153.0(3) no
N(12) Co(1) N(35) C(34) . . . . -12(1) no
N(12) Co(1) N(35) C(36) . . . . 113.0(9) no
N(12) C(11) C(2) C(1) . . . . -174.6(3) no
N(12) C(11) C(2) C(21) . . . . 68.5(5) no
N(12) C(11) C(2) C(31) . . . . -53.7(5) no
N(12) C(13) C(14) N(15) . . . . 54.7(5) no
N(15) Co(1) N(12) C(11) . . . . 139.8(3) no
N(15) Co(1) N(12) C(13) . . . . 12.9(3) no
N(15) Co(1) N(22) C(21) . . . . 99(2) no
N(15) Co(1) N(22) C(23) . . . . -29(2) no
N(15) Co(1) N(25) C(24) . . . . -169.6(3) no
N(15) Co(1) N(25) C(26) . . . . -40.4(3) no
N(15) Co(1) N(32) C(31) . . . . -128.7(3) no
N(15) Co(1) N(32) C(33) . . . . 66.5(3) no
N(15) Co(1) N(35) C(34) . . . . -63.5(3) no
N(15) Co(1) N(35) C(36) . . . . 61.6(3) no
N(15) C(16) C(3) C(4) . . . . -174.6(4) no
N(15) C(16) C(3) C(26) . . . . -56.8(5) no
N(15) C(16) C(3) C(36) . . . . 66.4(5) no
N(22) Co(1) N(12) C(11) . . . . -43.8(3) no
N(22) Co(1) N(12) C(13) . . . . -170.8(3) no
N(22) Co(1) N(15) C(14) . . . . -31(2) no
N(22) Co(1) N(15) C(16) . . . . 97(2) no
N(22) Co(1) N(25) C(24) . . . . 13.8(3) no
N(22) Co(1) N(25) C(26) . . . . 143.1(3) no
N(22) Co(1) N(32) C(31) . . . . 47.9(3) no
N(22) Co(1) N(32) C(33) . . . . -116.8(3) no
N(22) Co(1) N(35) C(34) . . . . 119.7(3) no
N(22) Co(1) N(35) C(36) . . . . -115.2(3) no
N(22) C(21) C(2) C(1) . . . . -177.2(3) no
N(22) C(21) C(2) C(11) . . . . -60.3(5) no
N(22) C(21) C(2) C(31) . . . . 65.3(4) no
N(22) C(23) C(24) N(25) . . . . 55.8(4) no
N(25) Co(1) N(12) C(11) . . . . -130.5(3) no
N(25) Co(1) N(12) C(13) . . . . 102.6(3) no
N(25) Co(1) N(15) C(14) . . . . -76.0(3) no
N(25) Co(1) N(15) C(16) . . . . 52.4(3) no
N(25) Co(1) N(22) C(21) . . . . 144.0(3) no
N(25) Co(1) N(22) C(23) . . . . 16.1(3) no
N(25) Co(1) N(32) C(31) . . . . 82(2) no
N(25) Co(1) N(32) C(33) . . . . -82(2) no
N(25) Co(1) N(35) C(34) . . . . -153.1(3) no
N(25) Co(1) N(35) C(36) . . . . -28.1(3) no
N(25) C(26) C(3) C(4) . . . . -171.9(4) no
N(25) C(26) C(3) C(16) . . . . 70.1(5) no
N(25) C(26) C(3) C(36) . . . . -54.4(5) no
N(32) Co(1) N(12) C(11) . . . . 45.2(3) no
N(32) Co(1) N(12) C(13) . . . . -81.7(3) no
N(32) Co(1) N(15) C(14) . . . . 106.7(3) no
N(32) Co(1) N(15) C(16) . . . . -124.9(3) no
N(32) Co(1) N(22) C(21) . . . . -38.9(3) no
N(32) Co(1) N(22) C(23) . . . . -166.9(3) no
N(32) Co(1) N(25) C(24) . . . . -21(2) no
N(32) Co(1) N(25) C(26) . . . . 109(2) no
N(32) Co(1) N(35) C(34) . . . . 31.5(3) no
N(32) Co(1) N(35) C(36) . . . . 156.5(3) no
N(32) C(31) C(2) C(1) . . . . -178.3(4) no
N(32) C(31) C(2) C(11) . . . . 62.1(5) no
N(32) C(31) C(2) C(21) . . . . -62.0(4) no
N(32) C(33) C(34) N(35) . . . . 21.8(5) no
N(35) Co(1) N(12) C(11) . . . . 88.3(9) no
N(35) Co(1) N(12) C(13) . . . . -39(1) no
N(35) Co(1) N(15) C(14) . . . . -170.6(3) no
N(35) Co(1) N(15) C(16) . . . . -42.2(3) no
N(35) Co(1) N(22) C(21) . . . . -121.7(3) no
N(35) Co(1) N(22) C(23) . . . . 110.4(3) no
N(35) Co(1) N(25) C(24) . . . . -81.8(3) no
N(35) Co(1) N(25) C(26) . . . . 47.5(3) no
N(35) Co(1) N(32) C(31) . . . . 144.0(4) no
N(35) Co(1) N(32) C(33) . . . . -20.7(3) no
N(35) C(36) C(3) C(4) . . . . -165.7(4) no
N(35) C(36) C(3) C(16) . . . . -46.3(5) no
N(35) C(36) C(3) C(26) . . . . 76.5(5) no
C(2) C(11) N(12) C(13) . . . . 118.8(4) no
C(2) C(21) N(22) C(23) . . . . 117.2(4) no
C(2) C(31) N(32) C(33) . . . . 161.6(3) no
C(3) C(16) N(15) C(14) . . . . 115.0(4) no
C(3) C(26) N(25) C(24) . . . . 115.0(4) no
C(3) C(36) N(35) C(34) . . . . 98.9(4) no
C(11) N(12) C(13) C(14) . . . . -170.3(3) no
C(13) C(14) N(15) C(16) . . . . -173.8(4) no
C(21) N(22) C(23) C(24) . . . . -173.5(3) no
C(23) C(24) N(25) C(26) . . . . -172.5(3) no
C(31) N(32) C(33) C(34) . . . . -161.9(4) no
C(33) C(34) N(35) C(36) . . . . -165.2(4) no
