#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:38:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180190 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/86/7108687.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_7108687
loop_
_publ_author_name
'Eustina Batisai'
'Matteo Lusi'
'Tia Jacobs'
'Leonard J. Barbour'
_publ_section_title
;
 A mechanochemically synthesised solid solution enables engineering of the
 sorption properties of a Werner clathrate
;
_journal_name_full               Chem.Commun.
_journal_page_first              12171
_journal_paper_doi               10.1039/c2cc37261d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety
'C44 H36 Cl2 Co N4, 2(C8 H10), 0.67(C8), 1.33(C6)'
_chemical_formula_sum            'C73.34 H56 Cl2 Co N4'
_chemical_formula_weight         1123.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.357(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7131(18)
_cell_length_b                   23.566(4)
_cell_length_c                   28.167(5)
_cell_measurement_reflns_used    2449
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.40
_cell_measurement_theta_min      2.26
_cell_volume                     6408(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Duo CCD Area Detector'
_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  0.0803
_diffrn_reflns_av_sigmaI/netI    0.0974
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23171
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.9729
_exptl_absorpt_correction_T_min  0.8743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker 2002)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2340.4
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         7934
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1829
_refine_ls_R_factor_gt           0.0997
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1612P)²+16.4445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2618
_refine_ls_wR_factor_ref         0.3154
_reflns_number_gt                4039
_reflns_number_total             7934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc37261d.txt
_cod_data_source_block           g:2
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7108687
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.5000 0.23746(4) 0.2500 0.0380(3) Uani 1 2 d S . .
Cl1 Cl 0.71552(13) 0.23580(6) 0.30515(4) 0.0440(4) Uani 1 1 d . D .
N13 N 0.5000 0.3281(3) 0.2500 0.0541(19) Uani 1 2 d S . .
C14 C 0.6167(6) 0.3586(2) 0.2480(3) 0.0601(19) Uani 1 1 d . . .
H14 H 0.7008 0.3383 0.2466 0.072 Uiso 1 1 calc R D .
C15 C 0.6228(6) 0.4165(2) 0.2477(3) 0.0615(19) Uani 1 1 d . D .
H15 H 0.7086 0.4352 0.2459 0.074 Uiso 1 1 calc R . .
C16 C 0.5000 0.4484(3) 0.2500 0.048(2) Uani 1 2 d S . .
C17 C 0.5000 0.5109(3) 0.2500 0.0387(17) Uani 1 2 d S . .
C18 C 0.6033(5) 0.5417(2) 0.22949(19) 0.0397(12) Uani 1 1 d . . .
H18 H 0.6742 0.5219 0.2157 0.048 Uiso 1 1 calc R D .
C19 C 0.6021(6) 0.6000(2) 0.22934(17) 0.0416(13) Uani 1 1 d . D .
H19 H 0.6713 0.6204 0.2151 0.050 Uiso 1 1 calc R . .
C20 C 0.5000 0.6290(3) 0.2500 0.0421(18) Uani 1 2 d S . .
H20 H 0.5000 0.6693 0.2500 0.051 Uiso 1 2 calc SR D .
N21 N 0.5000 0.1467(3) 0.2500 0.0403(15) Uani 1 2 d S . .
C22 C 0.5187(6) 0.1164(2) 0.29073(17) 0.0414(13) Uani 1 1 d . . .
H22 H 0.5326 0.1365 0.3201 0.050 Uiso 1 1 calc R D .
C23 C 0.5190(5) 0.0582(2) 0.29232(16) 0.0341(11) Uani 1 1 d . D .
H23 H 0.5321 0.0392 0.3223 0.041 Uiso 1 1 calc R . .
C24 C 0.5000 0.0266(3) 0.2500 0.0286(14) Uani 1 2 d S . .
C25 C 0.5000 -0.0366(3) 0.2500 0.0273(13) Uani 1 2 d S . .
C26 C 0.4999(5) -0.0670(2) 0.20773(19) 0.0404(12) Uani 1 1 d . . .
H26 H 0.4997 -0.0471 0.1784 0.048 Uiso 1 1 calc R D .
C27 C 0.5002(6) -0.1263(2) 0.2075(2) 0.0489(14) Uani 1 1 d . D .
H27 H 0.5006 -0.1463 0.1783 0.059 Uiso 1 1 calc R . .
C28 C 0.5000 -0.1557(3) 0.2500 0.050(2) Uani 1 2 d S . .
H28 H 0.5000 -0.1960 0.2500 0.060 Uiso 1 2 calc SR D .
C2A C 0.6869(13) 0.4896(5) 0.4253(4) 0.018(3) Uiso 0.344(6) 1 d P A 2
C3A C 0.7038(16) 0.5171(6) 0.3763(6) 0.027(3) Uiso 0.344(6) 1 d P A 2
C4A C 0.705(3) 0.5737(8) 0.3735(10) 0.032(9) Uiso 0.344(6) 1 d P A 2
C5A C 0.6975(14) 0.6082(6) 0.4120(5) 0.030(3) Uiso 0.344(6) 1 d P A 2
C6A C 0.6827(14) 0.5864(6) 0.4550(5) 0.030(3) Uiso 0.344(6) 1 d P A 2
C7A C 0.6732(11) 0.5286(5) 0.4603(4) 0.014(2) Uiso 0.344(6) 1 d P A 2
C1B C 0.6732(12) 0.4034(3) 0.4224(3) 0.048(4) Uiso 0.335(7) 1 d PG B 1
C2B C 0.6977(11) 0.4125(3) 0.3753(3) 0.025(3) Uiso 0.335(7) 1 d PG B 1
C3B C 0.7045(11) 0.4675(4) 0.3579(2) 0.040(4) Uiso 0.335(7) 1 d PG B 1
C4B C 0.6867(11) 0.5134(3) 0.3876(3) 0.015(3) Uiso 0.335(7) 1 d PGD B 1
C5B C 0.6622(11) 0.5043(3) 0.4347(3) 0.027(3) Uiso 0.335(7) 1 d PGD B 1
C6B C 0.6555(13) 0.4493(4) 0.4521(3) 0.054(5) Uiso 0.335(7) 1 d PG B 1
C1C C 0.6791(9) 0.4279(2) 0.4304(2) 0.015(2) Uiso 0.322(5) 1 d PG C 3
C2C C 0.7382(8) 0.3921(3) 0.3990(2) 0.031(3) Uiso 0.322(5) 1 d PG C 3
C3C C 0.7312(8) 0.3336(3) 0.4047(3) 0.047(4) Uiso 0.322(5) 1 d PG C 3
C4C C 0.6652(10) 0.3109(2) 0.4418(3) 0.027(3) Uiso 0.322(5) 1 d PG C 3
C5C C 0.6062(9) 0.3467(3) 0.4731(2) 0.028(3) Uiso 0.322(5) 1 d PG C 3
C6C C 0.6131(8) 0.4052(3) 0.4674(2) 0.019(3) Uiso 0.322(5) 1 d PG C 3
N1D N 0.611(3) 0.2426(9) 0.1914(4) 0.053(8) Uani 0.550(8) 1 d PG D 1
C2D C 0.737(3) 0.2148(9) 0.1910(5) 0.044(4) Uani 0.550(8) 1 d PG D 1
H2D H 0.7651 0.1869 0.2144 0.053 Uiso 0.550(8) 1 calc PR D 1
C3D C 0.8154(15) 0.2276(12) 0.1578(10) 0.032(4) Uani 0.550(8) 1 d P D 1
H3D H 0.9020 0.2087 0.1589 0.039 Uiso 0.550(8) 1 calc PR D 1
C4D C 0.784(2) 0.2661(7) 0.1216(6) 0.039(4) Uani 0.550(8) 1 d P D 1
C5D C 0.6560(16) 0.2911(6) 0.1211(5) 0.047(3) Uani 0.550(8) 1 d P D 1
H5D H 0.6265 0.3174 0.0965 0.056 Uiso 0.550(8) 1 calc PR D 1
C6D C 0.5698(16) 0.2791(6) 0.1552(5) 0.036(3) Uani 0.550(8) 1 d P D 1
H6D H 0.4810 0.2964 0.1535 0.043 Uiso 0.550(8) 1 calc PR D 1
C7D C 0.8822(14) 0.2758(6) 0.0862(4) 0.043(3) Uani 0.550(8) 1 d P D 1
C8D C 1.0223(11) 0.2674(5) 0.0959(4) 0.047(3) Uani 0.550(8) 1 d P D 1
H8D H 1.0571 0.2534 0.1266 0.056 Uiso 0.550(8) 1 calc PR D 1
C9D C 1.1138(12) 0.2781(5) 0.0638(4) 0.052(3) Uani 0.550(8) 1 d P D 1
H9D H 1.2101 0.2718 0.0721 0.062 Uiso 0.550(8) 1 calc PR D 1
C10D C 1.0654(14) 0.2981(5) 0.0190(4) 0.055(3) Uani 0.550(8) 1 d P D 1
H10D H 1.1270 0.3025 -0.0046 0.065 Uiso 0.550(8) 1 calc PR D 1
C11D C 0.934(3) 0.3111(11) 0.0093(8) 0.065(6) Uani 0.550(8) 1 d P D 1
H11D H 0.8995 0.3255 -0.0213 0.078 Uiso 0.550(8) 1 calc PR D 1
C12D C 0.848(3) 0.3038(8) 0.0428(6) 0.056(4) Uani 0.550(8) 1 d P D 1
H12D H 0.7572 0.3187 0.0366 0.067 Uiso 0.550(8) 1 calc PR D 1
N1E N 0.630(4) 0.2395(10) 0.1883(5) 0.031(5) Uani 0.450(8) 1 d P D 2
C2E C 0.758(4) 0.2260(13) 0.1935(8) 0.044(4) Uani 0.450(8) 1 d P D 2
H2E H 0.7948 0.2144 0.2247 0.053 Uiso 0.450(8) 1 calc PR D 2
C3E C 0.8595(19) 0.2260(15) 0.1567(11) 0.028(4) Uani 0.450(8) 1 d P D 2
H3E H 0.9523 0.2130 0.1629 0.033 Uiso 0.450(8) 1 calc PR D 2
C4E C 0.800(2) 0.2479(9) 0.1104(8) 0.037(4) Uani 0.450(8) 1 d P D 2
C5E C 0.6633(18) 0.2642(9) 0.1066(6) 0.050(4) Uani 0.450(8) 1 d P D 2
H5E H 0.6221 0.2804 0.0776 0.060 Uiso 0.450(8) 1 calc PR D 2
C6E C 0.586(2) 0.2574(9) 0.1435(7) 0.045(5) Uani 0.450(8) 1 d P D 2
H6E H 0.4903 0.2663 0.1371 0.054 Uiso 0.450(8) 1 calc PR D 2
C7E C 0.8829(15) 0.2510(7) 0.0697(6) 0.051(4) Uani 0.450(8) 1 d PD D 2
C8E C 0.9865(12) 0.2116(6) 0.0634(4) 0.049(3) Uani 0.450(8) 1 d PD D 2
H8E H 1.0082 0.1835 0.0872 0.059 Uiso 0.450(8) 1 calc PR D 2
C9E C 1.0583(15) 0.2122(6) 0.0241(5) 0.059(4) Uani 0.450(8) 1 d PD D 2
H9E H 1.1213 0.1824 0.0194 0.071 Uiso 0.450(8) 1 calc PR D 2
C10E C 1.0394(14) 0.2559(8) -0.0089(6) 0.078(6) Uani 0.450(8) 1 d PD D 2
H10E H 1.0973 0.2605 -0.0337 0.094 Uiso 0.450(8) 1 calc PR D 2
C11E C 0.931(3) 0.2926(12) -0.0033(9) 0.067(8) Uani 0.450(8) 1 d PD D 2
H11E H 0.9144 0.3232 -0.0251 0.080 Uiso 0.450(8) 1 calc PR D 2
C12E C 0.846(4) 0.2869(10) 0.0320(7) 0.056(4) Uani 0.450(8) 1 d PD D 2
H12E H 0.7613 0.3076 0.0305 0.067 Uiso 0.450(8) 1 calc PR D 2
C1F C 0.8805(7) 0.5083(4) 0.0761(2) 0.092(3) Uani 1 1 d D E 1
C2F C 0.9391(9) 0.5614(5) 0.0686(3) 0.116(4) Uani 1 1 d D E 1
H2F H 1.0203 0.5657 0.0530 0.139 Uiso 1 1 calc R E 1
C3F C 0.8727(12) 0.6055(5) 0.0850(3) 0.108(3) Uani 1 1 d D E 1
H3F H 0.9139 0.6419 0.0831 0.130 Uiso 1 1 calc R E 1
C4F C 0.7421(12) 0.6023(4) 0.1057(3) 0.108(4) Uani 1 1 d D E 1
H4F H 0.6931 0.6348 0.1146 0.130 Uiso 1 1 calc R E 1
C5F C 0.6986(9) 0.5504(4) 0.1108(3) 0.081(2) Uani 1 1 d D E 1
H5F H 0.6151 0.5466 0.1252 0.097 Uiso 1 1 calc R E 1
C6F C 0.7560(8) 0.5027(4) 0.0986(2) 0.080(3) Uani 1 1 d D E 1
C7F C 0.7050(9) 0.4440(4) 0.1064(3) 0.097(3) Uani 1 1 d D E 1
H7F1 H 0.7840 0.4180 0.1117 0.146 Uiso 1 1 calc R E 1
H7F2 H 0.6439 0.4317 0.0783 0.146 Uiso 1 1 calc R E 1
H7F3 H 0.6536 0.4437 0.1345 0.146 Uiso 1 1 calc R E 1
C8F C 0.9474(9) 0.4536(5) 0.0632(3) 0.118(4) Uani 1 1 d D E 1
H8F1 H 0.9940 0.4593 0.0345 0.177 Uiso 1 1 calc R E 1
H8F2 H 0.8763 0.4242 0.0572 0.177 Uiso 1 1 calc R E 1
H8F3 H 1.0154 0.4418 0.0897 0.177 Uiso 1 1 calc R E 1
C7B C 0.6423(18) 0.5544(6) 0.4656(5) 0.043(4) Uiso 0.335(7) 1 d PD B 1
C8B C 0.697(3) 0.5717(7) 0.3673(10) 0.026(8) Uiso 0.335(7) 1 d PD 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'
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
N1D Co1 N1D 173.3(11) 2_655 .
N1D Co1 N13 86.7(5) 2_655 .
N1D Co1 N13 86.7(6) . .
N1D Co1 N21 93.3(5) 2_655 .
N1D Co1 N21 93.3(6) . .
N13 Co1 N21 180.000(1) . .
N1D Co1 N1E 3.4(13) 2_655 2_655
N1D Co1 N1E 174.7(8) . 2_655
N13 Co1 N1E 88.8(6) . 2_655
N21 Co1 N1E 91.2(6) . 2_655
N1D Co1 N1E 174.7(7) 2_655 .
N1D Co1 N1E 3.4(16) . .
N13 Co1 N1E 88.8(6) . .
N21 Co1 N1E 91.2(6) . .
N1E Co1 N1E 177.6(12) 2_655 .
N1D Co1 Cl1 91.4(5) 2_655 2_655
N1D Co1 Cl1 88.7(7) . 2_655
N13 Co1 Cl1 90.91(4) . 2_655
N21 Co1 Cl1 89.09(4) . 2_655
N1E Co1 Cl1 88.7(7) 2_655 2_655
N1E Co1 Cl1 91.3(7) . 2_655
N1D Co1 Cl1 88.7(4) 2_655 .
N1D Co1 Cl1 91.4(7) . .
N13 Co1 Cl1 90.91(4) . .
N21 Co1 Cl1 89.09(4) . .
N1E Co1 Cl1 91.3(7) 2_655 .
N1E Co1 Cl1 88.7(7) . .
Cl1 Co1 Cl1 178.18(8) 2_655 .
C14 N13 C14 115.6(7) 2_655 .
C14 N13 Co1 122.2(3) 2_655 .
C14 N13 Co1 122.2(3) . .
N13 C14 C15 124.7(5) . .
N13 C14 H14 117.6 . .
C15 C14 H14 117.6 . .
C14 C15 C16 119.5(5) . .
C14 C15 H15 120.2 . .
C16 C15 H15 120.2 . .
C15 C16 C15 115.9(7) 2_655 .
C15 C16 C17 122.1(3) 2_655 .
C15 C16 C17 122.1(3) . .
C18 C17 C18 118.1(6) . 2_655
C18 C17 C16 120.9(3) . .
C18 C17 C16 120.9(3) 2_655 .
C19 C18 C17 120.6(5) . .
C19 C18 H18 119.7 . .
C17 C18 H18 119.7 . .
C18 C19 C20 119.8(5) . .
C18 C19 H19 120.1 . .
C20 C19 H19 120.1 . .
C19 C20 C19 121.0(7) . 2_655
C19 C20 H20 119.5 . .
C19 C20 H20 119.5 2_655 .
C22 N21 C22 116.0(6) . 2_655
C22 N21 Co1 122.0(3) . .
C22 N21 Co1 122.0(3) 2_655 .
N21 C22 C23 123.8(5) . .
N21 C22 H22 118.1 . .
C23 C22 H22 118.1 . .
C22 C23 C24 120.3(4) . .
C22 C23 H23 119.9 . .
C24 C23 H23 119.9 . .
C23 C24 C23 115.7(6) 2_655 .
C23 C24 C25 122.1(3) 2_655 .
C23 C24 C25 122.1(3) . .
C26 C25 C26 117.8(6) 2_655 .
C26 C25 C24 121.1(3) 2_655 .
C26 C25 C24 121.1(3) . .
C25 C26 C27 121.3(5) . .
C25 C26 H26 119.3 . .
C27 C26 H26 119.3 . .
C28 C27 C26 119.8(6) . .
C28 C27 H27 120.1 . .
C26 C27 H27 120.1 . .
C27 C28 C27 119.8(7) . 2_655
C27 C28 H28 120.1 . .
C27 C28 H28 120.1 2_655 .
C7A C2A C3A 113.0(11) . .
C4A C3A C2A 118.1(17) . .
C3A C4A C5A 123(2) . .
C6A C5A C4A 120.8(14) . .
C5A C6A C7A 119.5(12) . .
C2A C7A C6A 125.1(11) . .
C2B C1B C6B 120.0 . .
C3B C2B C1B 120.0 . .
C2B C3B C4B 120.0 . .
C5B C4B C3B 120.0 . .
C5B C4B C8B 122.2(12) . .
C3B C4B C8B 117.8(12) . .
C6B C5B C4B 120.0 . .
C6B C5B C7B 121.1(9) . .
C4B C5B C7B 118.9(9) . .
C5B C6B C1B 120.0 . .
C2C C1C C6C 120.0 . .
C3C C2C C1C 120.0 . .
C4C C3C C2C 120.0 . .
C3C C4C C5C 120.0 . .
C6C C5C C4C 120.0 . .
C5C C6C C1C 120.0 . .
C6D N1D C2D 118.5(14) . .
C6D N1D Co1 120.1(19) . .
C2D N1D Co1 120.9(7) . .
C3D C2D N1D 118.8(18) . .
C3D C2D H2D 120.6 . .
N1D C2D H2D 120.6 . .
C2D C3D C4D 126(2) . .
C2D C3D H3D 117.2 . .
C4D C3D H3D 117.2 . .
C3D C4D C5D 114.8(17) . .
C3D C4D C7D 119.8(16) . .
C5D C4D C7D 125.4(16) . .
C6D C5D C4D 121.7(14) . .
C6D C5D H5D 119.2 . .
C4D C5D H5D 119.2 . .
N1D C6D C5D 120.4(17) . .
N1D C6D H6D 119.8 . .
C5D C6D H6D 119.8 . .
C8D C7D C12D 112.0(16) . .
C8D C7D C4D 123.1(12) . .
C12D C7D C4D 123.9(17) . .
C9D C8D C7D 123.2(11) . .
C9D C8D H8D 118.4 . .
C7D C8D H8D 118.4 . .
C8D C9D C10D 119.3(11) . .
C8D C9D H9D 120.3 . .
C10D C9D H9D 120.3 . .
C11D C10D C9D 119.7(15) . .
C11D C10D H10D 120.1 . .
C9D C10D H10D 120.1 . .
C10D C11D C12D 119(2) . .
C10D C11D H11D 120.4 . .
C12D C11D H11D 120.4 . .
C11D C12D C7D 125(3) . .
C11D C12D H12D 117.4 . .
C7D C12D H12D 117.4 . .
C2E N1E C6E 113(2) . .
C2E N1E Co1 121.9(9) . .
C6E N1E Co1 125(2) . .
N1E C2E C3E 129(2) . .
N1E C2E H2E 115.7 . .
C3E C2E H2E 115.7 . .
C4E C3E C2E 113(2) . .
C4E C3E H3E 123.5 . .
C2E C3E H3E 123.5 . .
C5E C4E C3E 116.7(18) . .
C5E C4E C7E 122(2) . .
C3E C4E C7E 121.0(18) . .
C6E C5E C4E 121.4(18) . .
C6E C5E H5E 119.3 . .
C4E C5E H5E 119.3 . .
N1E C6E C5E 127(2) . .
N1E C6E H6E 116.3 . .
C5E C6E H6E 116.3 . .
C12E C7E C8E 116.3(17) . .
C12E C7E C4E 120.7(18) . .
C8E C7E C4E 122.1(14) . .
C9E C8E C7E 122.3(13) . .
C9E C8E H8E 118.8 . .
C7E C8E H8E 118.8 . .
C8E C9E C10E 120.4(14) . .
C8E C9E H9E 119.8 . .
C10E C9E H9E 119.8 . .
C9E C10E C11E 115.7(17) . .
C9E C10E H10E 122.2 . .
C11E C10E H10E 122.2 . .
C12E C11E C10E 123(3) . .
C12E C11E H11E 118.3 . .
C10E C11E H11E 118.3 . .
C11E C12E C7E 120(3) . .
C11E C12E H12E 120.2 . .
C7E C12E H12E 120.2 . .
C2F C1F C6F 121.8(8) . .
C2F C1F C8F 122.4(8) . .
C6F C1F C8F 115.8(8) . .
C3F C2F C1F 115.1(9) . .
C3F C2F H2F 122.4 . .
C1F C2F H2F 122.4 . .
C2F C3F C4F 125.1(10) . .
C2F C3F H3F 117.5 . .
C4F C3F H3F 117.5 . .
C5F C4F C3F 113.6(9) . .
C5F C4F H4F 123.2 . .
C3F C4F H4F 123.2 . .
C4F C5F C6F 128.1(9) . .
C4F C5F H5F 115.9 . .
C6F C5F H5F 115.9 . .
C5F C6F C1F 116.1(8) . .
C5F C6F C7F 126.4(8) . .
C1F C6F C7F 117.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1D 2.071(18) 2_655
Co1 N1D 2.071(19) .
Co1 N13 2.135(6) .
Co1 N21 2.139(6) .
Co1 N1E 2.26(3) 2_655
Co1 N1E 2.26(3) .
Co1 Cl1 2.4651(12) 2_655
Co1 Cl1 2.4651(12) .
N13 C14 1.349(6) 2_655
N13 C14 1.349(6) .
C14 C15 1.366(8) .
C14 H14 0.9500 .
C15 C16 1.418(7) .
C15 H15 0.9500 .
C16 C15 1.418(7) 2_655
C16 C17 1.472(10) .
C17 C18 1.413(6) .
C17 C18 1.413(6) 2_655
C18 C19 1.375(7) .
C18 H18 0.9500 .
C19 C20 1.384(7) .
C19 H19 0.9500 .
C20 C19 1.384(7) 2_655
C20 H20 0.9500 .
N21 C22 1.346(6) .
N21 C22 1.346(6) 2_655
C22 C23 1.373(7) .
C22 H22 0.9500 .
C23 C24 1.400(6) .
C23 H23 0.9500 .
C24 C23 1.400(6) 2_655
C24 C25 1.488(9) .
C25 C26 1.390(6) 2_655
C25 C26 1.390(6) .
C26 C27 1.396(7) .
C26 H26 0.9500 .
C27 C28 1.383(7) .
C27 H27 0.9500 .
C28 C27 1.383(7) 2_655
C28 H28 0.9500 .
C2A C7A 1.365(17) .
C2A C3A 1.55(2) .
C3A C4A 1.34(2) .
C4A C5A 1.36(3) .
C5A C6A 1.339(18) .
C6A C7A 1.375(18) .
C1B C2B 1.3900 .
C1B C6B 1.3900 .
C2B C3B 1.3900 .
C3B C4B 1.3900 .
C4B C5B 1.3900 .
C4B C8B 1.495(10) .
C5B C6B 1.3900 .
C5B C7B 1.492(9) .
C1C C2C 1.3900 .
C1C C6C 1.3900 .
C2C C3C 1.3900 .
C3C C4C 1.3900 .
C4C C5C 1.3900 .
C5C C6C 1.3900 .
N1D C6D 1.36(3) .
N1D C2D 1.3900 .
C2D C3D 1.31(3) .
C2D H2D 0.9500 .
C3D C4D 1.37(3) .
C3D H3D 0.9500 .
C4D C5D 1.37(3) .
C4D C7D 1.47(2) .
C5D C6D 1.37(2) .
C5D H5D 0.9500 .
C6D H6D 0.9500 .
C7D C8D 1.373(17) .
C7D C12D 1.40(2) .
C8D C9D 1.360(14) .
C8D H8D 0.9500 .
C9D C10D 1.379(15) .
C9D H9D 0.9500 .
C10D C11D 1.32(3) .
C10D H10D 0.9500 .
C11D C12D 1.33(3) .
C11D H11D 0.9500 .
C12D H12D 0.9500 .
N1E C2E 1.28(2) .
N1E C6E 1.36(3) .
C2E C3E 1.50(4) .
C2E H2E 0.9500 .
C3E C4E 1.46(4) .
C3E H3E 0.9500 .
C4E C5E 1.37(3) .
C4E C7E 1.47(3) .
C5E C6E 1.36(3) .
C5E H5E 0.9500 .
C6E H6E 0.9500 .
C7E C12E 1.374(19) .
C7E C8E 1.395(15) .
C8E C9E 1.373(14) .
C8E H8E 0.9500 .
C9E C10E 1.385(15) .
C9E H9E 0.9500 .
C10E C11E 1.388(18) .
C10E H10E 0.9500 .
C11E C12E 1.368(19) .
C11E H11E 0.9500 .
C12E H12E 0.9500 .
C1F C2F 1.401(12) .
C1F C6F 1.432(9) .
C1F C8F 1.505(8) .
C2F C3F 1.333(11) .
C2F H2F 0.9500 .
C3F C4F 1.454(12) .
C3F H3F 0.9500 .
C4F C5F 1.308(10) .
C4F H4F 0.9500 .
C5F C6F 1.318(10) .
C5F H5F 0.9500 .
C6F C7F 1.494(8) .
C7F H7F1 0.9800 .
C7F H7F2 0.9800 .
C7F H7F3 0.9800 .
C8F H8F1 0.9800 .
C8F H8F2 0.9800 .
C8F H8F3 0.9800 .
