#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315271.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_4315271
loop_
_publ_author_name
'Jack M. Harrowfield'
'George A. Koutsantonis'
'Nigel A. Lengkeek'
'Brian W. Skelton'
'Allan H. White'
_publ_contact_author_address
;
School of Biomedical, Biomolecular and Chemical Sciences, 
The University of Western Australia, 
35 Stirling Highway,
 Crawley, 
Western Australia, 6009

;
_publ_contact_author_email       brian.skelton@uwa.edu.au
_publ_contact_author_fax         (+61)_08_6488_1118
_publ_contact_author_name        'Skelton, B. W.'
_publ_contact_author_phone       (+61)_08_6488_7107
_publ_section_title
;
 Structural and Electrochemical Studies of Co(III) Cage Amine Complexes
 with Pendent Thienylmethylamino Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3152
_journal_page_last               3161
_journal_paper_doi               10.1021/ic9019603
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C20 H40 Co N7 S, 7(H2 O), 4(Cl) '
_chemical_formula_sum            'C20 H54 Cl4 Co N7 O7 S'
_chemical_formula_weight         737.49
_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_date             2009-09-06T10:35:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                95.0180(10)
_cell_angle_beta                 93.2580(10)
_cell_angle_gamma                105.5250(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9640(8)
_cell_length_b                   11.9100(10)
_cell_length_c                   14.7250(12)
_cell_measurement_reflns_used    9455
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      2.37
_cell_volume                     1671.4(2)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    ORTEPII
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_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            14430
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  .79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             780
_exptl_crystal_size_max          .58
_exptl_crystal_size_mid          .52
_exptl_crystal_size_min          .37
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7599
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0478P)²+0.5498P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                6600
_reflns_number_total             7599
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic9019603_si_001.cif
_cod_data_source_block           gk173
_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               4315271
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
Co1 Co 0.26983(2) 0.500341(17) 0.242909(13) 0.01231(6) Uani 1 1 d . . .
Cl1 Cl 0.03486(4) 0.66438(4) 0.07618(3) 0.02488(10) Uani 1 1 d . . .
Cl2 Cl 0.17942(4) 0.46290(4) 0.51628(3) 0.02097(9) Uani 1 1 d . . .
Cl3 Cl 0.62572(4) 0.40685(4) 0.15975(3) 0.02428(10) Uani 1 1 d . . .
Cl4 Cl 0.29802(5) 1.00268(4) 0.28733(3) 0.02733(10) Uani 1 1 d . . .
C1 C 0.44805(16) 0.74994(13) 0.30214(10) 0.0148(3) Uani 1 1 d . . .
N1 N 0.52699(14) 0.87559(11) 0.33521(9) 0.0161(3) Uani 1 1 d . B .
H1A H 0.4659 0.9208 0.3286 0.019 Uiso 1 1 calc R . .
H1B H 0.5509 0.8791 0.3969 0.019 Uiso 1 1 calc R . .
C10 C 0.65772(18) 0.93265(14) 0.29101(12) 0.0214(3) Uani 1 1 d . . .
H10A H 0.7289 0.8898 0.3013 0.026 Uiso 1 1 calc R A 1
H10B H 0.6359 0.9293 0.2242 0.026 Uiso 1 1 calc R A 1
S11 S 0.83926(17) 1.24309(12) 0.43282(12) 0.0238(3) Uani 0.694(3) 1 d PD B 1
C12 C 0.8071(13) 1.0939(6) 0.4033(8) 0.0202(9) Uani 0.694(3) 1 d PD B 1
H12 H 0.8505 1.0448 0.4348 0.024 Uiso 0.694(3) 1 calc PR B 1
C13 C 0.7134(11) 1.0561(7) 0.3305(10) 0.0153(11) Uani 0.694(3) 1 d PD B 1
C14 C 0.659(2) 1.1487(9) 0.3007(9) 0.0227(10) Uani 0.694(3) 1 d PD B 1
H14 H 0.5872 1.1364 0.2526 0.027 Uiso 0.694(3) 1 calc PR B 1
C15 C 0.7193(11) 1.2539(7) 0.3476(7) 0.0255(7) Uani 0.694(3) 1 d PD B 1
H15 H 0.6986 1.3247 0.3353 0.031 Uiso 0.694(3) 1 calc PR B 1
S11' S 0.7167(6) 1.2786(3) 0.3523(4) 0.0255(7) Uani 0.306(3) 1 d PD B 2
C12' C 0.650(5) 1.145(2) 0.288(2) 0.0227(10) Uani 0.306(3) 1 d PD B 2
H12' H 0.5906 1.131 0.2326 0.027 Uiso 0.306(3) 1 calc PR B 2
C13' C 0.695(3) 1.0655(17) 0.328(2) 0.0153(11) Uani 0.306(3) 1 d PD B 2
C14' C 0.806(3) 1.1154(16) 0.402(2) 0.0202(9) Uani 0.306(3) 1 d PD B 2
H14' H 0.8602 1.0717 0.4301 0.024 Uiso 0.306(3) 1 calc PR B 2
C15' C 0.8217(19) 1.2288(14) 0.4244(13) 0.0238(3) Uani 0.306(3) 1 d PD B 2
H15' H 0.8827 1.2754 0.4737 0.029 Uiso 0.306(3) 1 calc PR B 2
C2A C 0.54755(17) 0.67238(14) 0.30746(11) 0.0167(3) Uani 1 1 d . . .
H2A1 H 0.6163 0.6915 0.2613 0.02 Uiso 1 1 calc R . .
H2A2 H 0.5995 0.6884 0.3686 0.02 Uiso 1 1 calc R . .
N3A N 0.46942(14) 0.54534(11) 0.29088(9) 0.0142(3) Uani 1 1 d . . .
H3A H 0.5157 0.5124 0.2473 0.017 Uiso 1 1 calc R . .
C4A C 0.47661(17) 0.48209(14) 0.37323(11) 0.0184(3) Uani 1 1 d . . .
H4A1 H 0.4442 0.5216 0.4262 0.022 Uiso 1 1 calc R . .
H4A2 H 0.5738 0.4802 0.389 0.022 Uiso 1 1 calc R . .
C4A' C 0.38300(17) 0.35962(14) 0.34934(11) 0.0190(3) Uani 1 1 d . . .
H4A3 H 0.4194 0.3183 0.2993 0.023 Uiso 1 1 calc R . .
H4A4 H 0.3783 0.3149 0.4032 0.023 Uiso 1 1 calc R . .
N3A' N 0.24198(14) 0.37022(11) 0.31989(9) 0.0153(3) Uani 1 1 d . . .
H3A' H 0.2063 0.3952 0.3726 0.018 Uiso 1 1 calc R . .
C2A' C 0.14195(18) 0.25474(14) 0.28341(11) 0.0195(3) Uani 1 1 d . . .
H2A3 H 0.0607 0.2395 0.3208 0.023 Uiso 1 1 calc R . .
H2A4 H 0.1887 0.192 0.2902 0.023 Uiso 1 1 calc R . .
C2B C 0.38610(17) 0.74800(14) 0.20464(11) 0.0169(3) Uani 1 1 d . . .
H2B1 H 0.3194 0.7965 0.2052 0.02 Uiso 1 1 calc R . .
H2B2 H 0.462 0.7832 0.1666 0.02 Uiso 1 1 calc R . .
N3B N 0.31258(14) 0.62727(11) 0.16274(9) 0.0146(3) Uani 1 1 d . . .
H3B H 0.2268 0.6313 0.137 0.018 Uiso 1 1 calc R . .
C4B C 0.38533(18) 0.58708(15) 0.08567(11) 0.0194(3) Uani 1 1 d . . .
H4B1 H 0.4836 0.593 0.106 0.023 Uiso 1 1 calc R . .
H4B2 H 0.3844 0.6354 0.0344 0.023 Uiso 1 1 calc R . .
C4B' C 0.30602(18) 0.46135(15) 0.05643(11) 0.0204(3) Uani 1 1 d . . .
H4B3 H 0.2097 0.4562 0.0319 0.024 Uiso 1 1 calc R . .
H4B4 H 0.3532 0.427 0.0083 0.024 Uiso 1 1 calc R . .
N3B' N 0.30318(14) 0.39780(12) 0.13934(9) 0.0161(3) Uani 1 1 d . . .
H3B' H 0.3936 0.3919 0.1512 0.019 Uiso 1 1 calc R . .
C2B' C 0.21135(18) 0.27435(14) 0.12310(11) 0.0200(3) Uani 1 1 d . . .
H2B3 H 0.269 0.2201 0.1339 0.024 Uiso 1 1 calc R . .
H2B4 H 0.1735 0.2583 0.0582 0.024 Uiso 1 1 calc R . .
C2C C 0.33510(17) 0.72051(14) 0.36954(11) 0.0163(3) Uani 1 1 d . . .
H2C1 H 0.3803 0.7178 0.4307 0.02 Uiso 1 1 calc R . .
H2C2 H 0.2878 0.7838 0.3747 0.02 Uiso 1 1 calc R . .
N3C N 0.22853(13) 0.60686(11) 0.34180(9) 0.0137(3) Uani 1 1 d . . .
H3C H 0.2196 0.5664 0.3934 0.016 Uiso 1 1 calc R . .
C4C C 0.08766(17) 0.62135(14) 0.31668(11) 0.0183(3) Uani 1 1 d . . .
H4C1 H 0.0932 0.6765 0.2696 0.022 Uiso 1 1 calc R . .
H4C2 H 0.0494 0.6523 0.371 0.022 Uiso 1 1 calc R . .
C4C' C -0.00349(17) 0.50182(15) 0.28002(11) 0.0188(3) Uani 1 1 d . . .
H4C3 H -0.0155 0.4486 0.3288 0.023 Uiso 1 1 calc R . .
H4C4 H -0.0968 0.5068 0.257 0.023 Uiso 1 1 calc R . .
N3C' N 0.06813(14) 0.45705(12) 0.20379(9) 0.0155(3) Uani 1 1 d . . .
H3C' H 0.0583 0.4998 0.1551 0.019 Uiso 1 1 calc R . .
C2C' C -0.00194(17) 0.33116(14) 0.17050(12) 0.0195(3) Uani 1 1 d . . .
H2C3 H -0.0319 0.3255 0.1046 0.023 Uiso 1 1 calc R . .
H2C4 H -0.087 0.3046 0.2033 0.023 Uiso 1 1 calc R . .
C1' C 0.08968(17) 0.24884(14) 0.18360(11) 0.0183(3) Uani 1 1 d . . .
C0' C -0.0002(2) 0.12343(15) 0.15362(13) 0.0248(4) Uani 1 1 d . . .
H0'1 H -0.0786 0.1041 0.1921 0.037 Uiso 1 1 calc R . .
H0'2 H 0.0568 0.0686 0.1601 0.037 Uiso 1 1 calc R . .
H0'3 H -0.0362 0.1174 0.0895 0.037 Uiso 1 1 calc R . .
O1 O 0.62704(15) 0.86037(12) 0.50857(9) 0.0298(3) Uani 1 1 d D . .
H1AO H 0.639(3) 0.905(2) 0.5593(14) 0.057(8) Uiso 1 1 d D . .
H1BO H 0.709(2) 0.851(2) 0.5002(17) 0.057(8) Uiso 1 1 d D . .
O2 O 0.2282(2) 0.91977(15) 0.06314(11) 0.0465(4) Uani 1 1 d D . .
H2AO H 0.160(3) 0.857(2) 0.066(2) 0.089(12) Uiso 1 1 d D . .
H2BO H 0.248(3) 0.950(2) 0.1192(13) 0.066(9) Uiso 1 1 d D . .
O3 O 0.79930(19) 0.76400(16) 0.16349(11) 0.0440(4) Uani 1 1 d D . .
H3AO H 0.845(3) 0.724(2) 0.1374(16) 0.050(8) Uiso 1 1 d D . .
H3BO H 0.772(3) 0.807(2) 0.1255(16) 0.051(8) Uiso 1 1 d D . .
O4 O -0.13526(18) 0.80854(14) 0.47116(11) 0.0384(4) Uani 1 1 d D . .
H4AO H -0.145(2) 0.7372(14) 0.4713(15) 0.036(6) Uiso 1 1 d D . .
H4BO H -0.097(3) 0.834(2) 0.4248(15) 0.052(8) Uiso 1 1 d D . .
O5 O 0.6895(2) 0.89840(16) 0.05552(11) 0.0453(4) Uani 1 1 d D . .
H5AO H 0.735(2) 0.9592(17) 0.0341(16) 0.042(7) Uiso 1 1 d D . .
H5BO H 0.6089(18) 0.879(2) 0.0256(17) 0.049(8) Uiso 1 1 d D . .
O6 O -0.02221(18) 0.87870(16) 0.31615(12) 0.0460(4) Uani 1 1 d D . .
H6AO H 0.0614(18) 0.913(2) 0.3092(17) 0.052(8) Uiso 1 1 d D . .
H6BO H -0.065(3) 0.850(3) 0.2634(15) 0.069(10) Uiso 1 1 d D . .
O7 O 0.4350(2) 0.84038(17) -0.03944(16) 0.0604(5) Uani 1 1 d D . .
H7AO H 0.406(3) 0.780(2) -0.077(2) 0.101(13) Uiso 1 1 d D . .
H7BO H 0.362(2) 0.856(3) -0.019(2) 0.066(10) Uiso 1 1 d D . .
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 0 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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
_geom_angle_publ_flag
N3B' Co1 N3A' 90.18(6) . . ?
N3B' Co1 N3B 86.52(5) . . ?
N3A' Co1 N3B 175.02(6) . . ?
N3B' Co1 N3C' 90.95(6) . . ?
N3A' Co1 N3C' 91.10(6) . . ?
N3B Co1 N3C' 92.68(6) . . ?
N3B' Co1 N3C 176.44(5) . . ?
N3A' Co1 N3C 92.30(5) . . ?
N3B Co1 N3C 91.16(5) . . ?
N3C' Co1 N3C 86.45(5) . . ?
N3B' Co1 N3A 92.38(5) . . ?
N3A' Co1 N3A 86.94(5) . . ?
N3B Co1 N3A 89.47(5) . . ?
N3C' Co1 N3A 176.14(5) . . ?
N3C Co1 N3A 90.30(5) . . ?
N1 C1 C2B 107.55(12) . . ?
N1 C1 C2A 109.40(13) . . ?
C2B C1 C2A 112.21(13) . . ?
N1 C1 C2C 103.19(12) . . ?
C2B C1 C2C 112.25(13) . . ?
C2A C1 C2C 111.73(13) . . ?
C10 N1 C1 118.99(12) . . ?
C10 N1 H1A 107.6 . . ?
C1 N1 H1A 107.6 . . ?
C10 N1 H1B 107.6 . . ?
C1 N1 H1B 107.6 . . ?
H1A N1 H1B 107 . . ?
C13 C10 N1 109.8(6) . . ?
N1 C10 C13' 104.9(14) . . ?
C13 C10 H10A 109.7 . . ?
N1 C10 H10A 109.7 . . ?
C13' C10 H10A 118.1 . . ?
C13 C10 H10B 109.7 . . ?
N1 C10 H10B 109.7 . . ?
C13' C10 H10B 105.9 . . ?
H10A C10 H10B 108.2 . . ?
C15 S11 C12 92.0(4) . . ?
C13 C12 S11 111.6(5) . . ?
C13 C12 H12 124.2 . . ?
S11 C12 H12 124.2 . . ?
C12 C13 C14 111.9(5) . . ?
C12 C13 C10 125.2(7) . . ?
C14 C13 C10 122.5(7) . . ?
C15 C14 C13 113.6(8) . . ?
C15 C14 H14 123.2 . . ?
C13 C14 H14 123.2 . . ?
C14 C15 S11 110.9(7) . . ?
C14 C15 H15 124.6 . . ?
S11 C15 H15 124.6 . . ?
C15' S11' C12' 94.5(10) . . ?
C13' C12' S11' 108.1(14) . . ?
C13' C12' H12' 126 . . ?
S11' C12' H12' 126 . . ?
C12' C13' C14' 113.8(14) . . ?
C12' C13' C10 124.0(19) . . ?
C14' C13' C10 121.1(16) . . ?
C15' C14' C13' 112.3(16) . . ?
C15' C14' H14' 123.8 . . ?
C13' C14' H14' 123.8 . . ?
C14' C15' S11' 110.0(13) . . ?
C14' C15' H15' 125 . . ?
S11' C15' H15' 125 . . ?
N3A C2A C1 111.11(13) . . ?
N3A C2A H2A1 109.4 . . ?
C1 C2A H2A1 109.4 . . ?
N3A C2A H2A2 109.4 . . ?
C1 C2A H2A2 109.4 . . ?
H2A1 C2A H2A2 108 . . ?
C4A N3A C2A 112.66(12) . . ?
C4A N3A Co1 106.40(10) . . ?
C2A N3A Co1 119.22(10) . . ?
C4A N3A H3A 105.9 . . ?
C2A N3A H3A 105.9 . . ?
Co1 N3A H3A 105.9 . . ?
N3A C4A C4A' 106.64(12) . . ?
N3A C4A H4A1 110.4 . . ?
C4A' C4A H4A1 110.4 . . ?
N3A C4A H4A2 110.4 . . ?
C4A' C4A H4A2 110.4 . . ?
H4A1 C4A H4A2 108.6 . . ?
N3A' C4A' C4A 107.13(13) . . ?
N3A' C4A' H4A3 110.3 . . ?
C4A C4A' H4A3 110.3 . . ?
N3A' C4A' H4A4 110.3 . . ?
C4A C4A' H4A4 110.3 . . ?
H4A3 C4A' H4A4 108.5 . . ?
C4A' N3A' C2A' 112.74(13) . . ?
C4A' N3A' Co1 107.04(10) . . ?
C2A' N3A' Co1 118.36(10) . . ?
C4A' N3A' H3A' 105.9 . . ?
C2A' N3A' H3A' 105.9 . . ?
Co1 N3A' H3A' 105.9 . . ?
N3A' C2A' C1' 113.67(13) . . ?
N3A' C2A' H2A3 108.8 . . ?
C1' C2A' H2A3 108.8 . . ?
N3A' C2A' H2A4 108.8 . . ?
C1' C2A' H2A4 108.8 . . ?
H2A3 C2A' H2A4 107.7 . . ?
N3B C2B C1 112.41(12) . . ?
N3B C2B H2B1 109.1 . . ?
C1 C2B H2B1 109.1 . . ?
N3B C2B H2B2 109.1 . . ?
C1 C2B H2B2 109.1 . . ?
H2B1 C2B H2B2 107.9 . . ?
C2B N3B C4B 112.57(12) . . ?
C2B N3B Co1 118.47(10) . . ?
C4B N3B Co1 107.06(10) . . ?
C2B N3B H3B 106 . . ?
C4B N3B H3B 106 . . ?
Co1 N3B H3B 106 . . ?
N3B C4B C4B' 106.07(13) . . ?
N3B C4B H4B1 110.5 . . ?
C4B' C4B H4B1 110.5 . . ?
N3B C4B H4B2 110.5 . . ?
C4B' C4B H4B2 110.5 . . ?
H4B1 C4B H4B2 108.7 . . ?
N3B' C4B' C4B 106.69(13) . . ?
N3B' C4B' H4B3 110.4 . . ?
C4B C4B' H4B3 110.4 . . ?
N3B' C4B' H4B4 110.4 . . ?
C4B C4B' H4B4 110.4 . . ?
H4B3 C4B' H4B4 108.6 . . ?
C4B' N3B' C2B' 112.49(12) . . ?
C4B' N3B' Co1 107.56(10) . . ?
C2B' N3B' Co1 118.11(10) . . ?
C4B' N3B' H3B' 105.9 . . ?
C2B' N3B' H3B' 105.9 . . ?
Co1 N3B' H3B' 105.9 . . ?
N3B' C2B' C1' 113.96(13) . . ?
N3B' C2B' H2B3 108.8 . . ?
C1' C2B' H2B3 108.8 . . ?
N3B' C2B' H2B4 108.8 . . ?
C1' C2B' H2B4 108.8 . . ?
H2B3 C2B' H2B4 107.7 . . ?
N3C C2C C1 113.13(12) . . ?
N3C C2C H2C1 109 . . ?
C1 C2C H2C1 109 . . ?
N3C C2C H2C2 109 . . ?
C1 C2C H2C2 109 . . ?
H2C1 C2C H2C2 107.8 . . ?
C2C N3C C4C 112.74(12) . . ?
C2C N3C Co1 117.66(9) . . ?
C4C N3C Co1 107.35(9) . . ?
C2C N3C H3C 106.1 . . ?
C4C N3C H3C 106.1 . . ?
Co1 N3C H3C 106.1 . . ?
N3C C4C C4C' 106.49(13) . . ?
N3C C4C H4C1 110.4 . . ?
C4C' C4C H4C1 110.4 . . ?
N3C C4C H4C2 110.4 . . ?
C4C' C4C H4C2 110.4 . . ?
H4C1 C4C H4C2 108.6 . . ?
N3C' C4C' C4C 107.00(13) . . ?
N3C' C4C' H4C3 110.3 . . ?
C4C C4C' H4C3 110.3 . . ?
N3C' C4C' H4C4 110.3 . . ?
C4C C4C' H4C4 110.3 . . ?
H4C3 C4C' H4C4 108.6 . . ?
C4C' N3C' C2C' 112.06(12) . . ?
C4C' N3C' Co1 107.38(10) . . ?
C2C' N3C' Co1 117.77(10) . . ?
C4C' N3C' H3C' 106.3 . . ?
C2C' N3C' H3C' 106.3 . . ?
Co1 N3C' H3C' 106.3 . . ?
N3C' C2C' C1' 114.22(13) . . ?
N3C' C2C' H2C3 108.7 . . ?
C1' C2C' H2C3 108.7 . . ?
N3C' C2C' H2C4 108.7 . . ?
C1' C2C' H2C4 108.7 . . ?
H2C3 C2C' H2C4 107.6 . . ?
C2A' C1' C2C' 111.58(14) . . ?
C2A' C1' C2B' 110.97(14) . . ?
C2C' C1' C2B' 110.96(14) . . ?
C2A' C1' C0' 107.80(14) . . ?
C2C' C1' C0' 107.73(14) . . ?
C2B' C1' C0' 107.62(14) . . ?
C1' C0' H0'1 109.5 . . ?
C1' C0' H0'2 109.5 . . ?
H0'1 C0' H0'2 109.5 . . ?
C1' C0' H0'3 109.5 . . ?
H0'1 C0' H0'3 109.5 . . ?
H0'2 C0' H0'3 109.5 . . ?
H1AO O1 H1BO 104(2) . . ?
H2AO O2 H2BO 104(2) . . ?
H3AO O3 H3BO 110(2) . . ?
H4AO O4 H4BO 111(2) . . ?
H5AO O5 H5BO 105.4(19) . . ?
H6AO O6 H6BO 109(2) . . ?
H7AO O7 H7BO 107(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N3B' 1.9689(13) . ?
Co1 N3A' 1.9689(13) . ?
Co1 N3B 1.9710(13) . ?
Co1 N3C' 1.9744(13) . ?
Co1 N3C 1.9809(13) . ?
Co1 N3A 1.9862(13) . ?
C1 N1 1.5147(19) . ?
C1 C2B 1.526(2) . ?
C1 C2A 1.529(2) . ?
C1 C2C 1.533(2) . ?
N1 C10 1.511(2) . ?
N1 H1A 0.92 . ?
N1 H1B 0.92 . ?
C10 C13 1.478(7) . ?
C10 C13' 1.567(17) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
S11 C15 1.721(10) . ?
S11 C12 1.730(6) . ?
C12 C13 1.342(10) . ?
C12 H12 0.95 . ?
C13 C14 1.443(10) . ?
C14 C15 1.345(11) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
S11' C15' 1.700(14) . ?
S11' C12' 1.725(19) . ?
C12' C13' 1.33(2) . ?
C12' H12' 0.95 . ?
C13' C14' 1.46(2) . ?
C14' C15' 1.327(19) . ?
C14' H14' 0.95 . ?
C15' H15' 0.95 . ?
C2A N3A 1.496(2) . ?
C2A H2A1 0.99 . ?
C2A H2A2 0.99 . ?
N3A C4A 1.491(2) . ?
N3A H3A 0.93 . ?
C4A C4A' 1.505(2) . ?
C4A H4A1 0.99 . ?
C4A H4A2 0.99 . ?
C4A' N3A' 1.488(2) . ?
C4A' H4A3 0.99 . ?
C4A' H4A4 0.99 . ?
N3A' C2A' 1.500(2) . ?
N3A' H3A' 0.93 . ?
C2A' C1' 1.520(2) . ?
C2A' H2A3 0.99 . ?
C2A' H2A4 0.99 . ?
C2B N3B 1.488(2) . ?
C2B H2B1 0.99 . ?
C2B H2B2 0.99 . ?
N3B C4B 1.492(2) . ?
N3B H3B 0.93 . ?
C4B C4B' 1.506(2) . ?
C4B H4B1 0.99 . ?
C4B H4B2 0.99 . ?
C4B' N3B' 1.489(2) . ?
C4B' H4B3 0.99 . ?
C4B' H4B4 0.99 . ?
N3B' C2B' 1.500(2) . ?
N3B' H3B' 0.93 . ?
C2B' C1' 1.526(2) . ?
C2B' H2B3 0.99 . ?
C2B' H2B4 0.99 . ?
C2C N3C 1.487(2) . ?
C2C H2C1 0.99 . ?
C2C H2C2 0.99 . ?
N3C C4C 1.489(2) . ?
N3C H3C 0.93 . ?
C4C C4C' 1.504(2) . ?
C4C H4C1 0.99 . ?
C4C H4C2 0.99 . ?
C4C' N3C' 1.498(2) . ?
C4C' H4C3 0.99 . ?
C4C' H4C4 0.99 . ?
N3C' C2C' 1.499(2) . ?
N3C' H3C' 0.93 . ?
C2C' C1' 1.524(2) . ?
C2C' H2C3 0.99 . ?
C2C' H2C4 0.99 . ?
C1' C0' 1.533(2) . ?
C0' H0'1 0.98 . ?
C0' H0'2 0.98 . ?
C0' H0'3 0.98 . ?
O1 H1AO 0.860(16) . ?
O1 H1BO 0.870(16) . ?
O2 H2AO 0.872(17) . ?
O2 H2BO 0.862(16) . ?
O3 H3AO 0.825(16) . ?
O3 H3BO 0.871(16) . ?
O4 H4AO 0.829(15) . ?
O4 H4BO 0.839(16) . ?
O5 H5AO 0.842(16) . ?
O5 H5BO 0.858(16) . ?
O6 H6AO 0.840(16) . ?
O6 H6BO 0.860(16) . ?
O7 H7AO 0.848(17) . ?
O7 H7BO 0.860(17) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Cl4 0.92 2.23 3.1378(15) 167.9 .
N1 H1B O1 0.92 1.83 2.7261(19) 164.5 .
N3A H3A Cl3 0.93 2.25 3.1677(13) 169.3 .
N3A' H3A' Cl2 0.93 2.25 3.1598(14) 164.5 .
N3B H3B Cl1 0.93 2.21 3.1353(14) 172.9 .
N3B' H3B' Cl3 0.93 2.27 3.1827(14) 167.9 .
N3C H3C Cl2 0.93 2.27 3.2006(14) 175.5 .
N3C' H3C' Cl1 0.93 2.42 3.3042(14) 158.6 .
O1 H1AO Cl4 0.860(16) 2.396(18) 3.2382(14) 166(2) 2_676
O1 H1BO O4 0.870(16) 1.815(16) 2.677(2) 170(3) 1_655
O2 H2AO Cl1 0.872(17) 2.32(2) 3.1634(17) 162(3) .
O2 H2BO Cl4 0.862(16) 2.488(18) 3.3404(18) 170(3) .
O3 H3AO Cl1 0.825(16) 2.389(18) 3.1838(16) 162(3) 1_655
O3 H3BO O5 0.871(16) 1.870(16) 2.733(2) 171(2) .
O4 H4AO Cl2 0.829(15) 2.340(15) 3.1672(17) 175(2) 2_566
O4 H4BO O6 0.839(16) 1.865(16) 2.702(2) 175(3) .
O5 H5AO O2 0.842(16) 2.098(19) 2.879(2) 154(2) 2_675
O5 H5BO O7 0.858(16) 1.855(16) 2.712(3) 178(2) .
O6 H6AO Cl4 0.840(16) 2.367(16) 3.2067(18) 178(3) .
O6 H6BO O3 0.860(16) 1.952(16) 2.791(3) 165(3) 1_455
O7 H7AO Cl3 0.848(17) 2.369(18) 3.192(2) 164(3) 2_665
O7 H7BO O2 0.860(17) 2.094(17) 2.927(3) 163(3) .
