#------------------------------------------------------------------------------
#$Date: 2019-11-03 14:34:21 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221660 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/85/4128580.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_4128580
loop_
_publ_author_name
'Lorzing, Gregory R.'
'Gosselin, Eric J.'
'Trump, Benjamin A.'
'York, Arthur H. P.'
'Sturluson, Arni'
'Rowland, Casey A.'
'Yap, Glenn P. A.'
'Brown, Craig M.'
'Simon, Cory M.'
'Bloch, Eric D.'
_publ_section_title
;
 Understanding Gas Storage in Cuboctahedral Porous Coordination Cages.
;
_journal_issue                   30
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12128
_journal_page_last               12138
_journal_paper_doi               10.1021/jacs.9b05872
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         '(C18 H12 Co2 O8)12, (H2 O)12, (C6 H12 N2)6'
_chemical_formula_sum            'C252 H242 Co24 N12 O109'
_chemical_formula_weight         6596.88
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.887(3)
_cell_length_b                   39.887(3)
_cell_length_c                   39.887(3)
_cell_measurement_reflns_used    3370
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      18.91
_cell_measurement_theta_min      2.28
_cell_volume                     63459(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1361
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            61671
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.693
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX3 (Bruker, 2015)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.690
_exptl_crystal_description       block
_exptl_crystal_F_000             13432
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.242
_refine_diff_density_max         0.908
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         3542
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1072P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2147
_reflns_number_total             3542
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b05872_si_008.cif
_cod_data_source_block           eric007_sq
_cod_original_cell_volume        63460(14)
_cod_database_code               4128580
_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. 
;
_shelx_estimated_absorpt_t_min   0.810
_shelx_estimated_absorpt_t_max   0.859
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-y, -x, z'
'y, x, z'
'-y, x, -z'
'y, -x, -z'
'-x, -z, y'
'x, -z, -y'
'x, z, y'
'-x, z, -y'
'-z, -y, x'
'-z, y, -x'
'z, -y, -x'
'z, y, x'
'-x, -y+1/2, -z+1/2'
'x, y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
'-x, y+1/2, z+1/2'
'-z, -x+1/2, -y+1/2'
'-z, x+1/2, y+1/2'
'z, x+1/2, -y+1/2'
'z, -x+1/2, y+1/2'
'-y, -z+1/2, -x+1/2'
'y, -z+1/2, x+1/2'
'-y, z+1/2, x+1/2'
'y, z+1/2, -x+1/2'
'-y, -x+1/2, z+1/2'
'y, x+1/2, z+1/2'
'-y, x+1/2, -z+1/2'
'y, -x+1/2, -z+1/2'
'-x, -z+1/2, y+1/2'
'x, -z+1/2, -y+1/2'
'x, z+1/2, y+1/2'
'-x, z+1/2, -y+1/2'
'-z, -y+1/2, x+1/2'
'-z, y+1/2, -x+1/2'
'z, -y+1/2, -x+1/2'
'z, y+1/2, x+1/2'
'-x+1/2, -y, -z+1/2'
'x+1/2, y, -z+1/2'
'x+1/2, -y, z+1/2'
'-x+1/2, y, z+1/2'
'-z+1/2, -x, -y+1/2'
'-z+1/2, x, y+1/2'
'z+1/2, x, -y+1/2'
'z+1/2, -x, y+1/2'
'-y+1/2, -z, -x+1/2'
'y+1/2, -z, x+1/2'
'-y+1/2, z, x+1/2'
'y+1/2, z, -x+1/2'
'-y+1/2, -x, z+1/2'
'y+1/2, x, z+1/2'
'-y+1/2, x, -z+1/2'
'y+1/2, -x, -z+1/2'
'-x+1/2, -z, y+1/2'
'x+1/2, -z, -y+1/2'
'x+1/2, z, y+1/2'
'-x+1/2, z, -y+1/2'
'-z+1/2, -y, x+1/2'
'-z+1/2, y, -x+1/2'
'z+1/2, -y, -x+1/2'
'z+1/2, y, x+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'-z+1/2, -x+1/2, -y'
'-z+1/2, x+1/2, y'
'z+1/2, x+1/2, -y'
'z+1/2, -x+1/2, y'
'-y+1/2, -z+1/2, -x'
'y+1/2, -z+1/2, x'
'-y+1/2, z+1/2, x'
'y+1/2, z+1/2, -x'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-x+1/2, -z+1/2, y'
'x+1/2, -z+1/2, -y'
'x+1/2, z+1/2, y'
'-x+1/2, z+1/2, -y'
'-z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, -x'
'z+1/2, y+1/2, x'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.5000 0.35945(2) 0.64055(2) 0.0459(3) Uani 1 4 d S T P . .
Co2 Co 0.5000 0.30985(2) 0.69015(2) 0.0456(3) Uani 1 4 d DS TU P . .
C1 C 0.41004(7) 0.29912(11) 0.58996(7) 0.0512(10) Uani 1 2 d S T P . .
H1 H 0.4185 0.3192 0.5815 0.061 Uiso 1 2 calc R U P . .
C2 C 0.42512(8) 0.28451(8) 0.61732(8) 0.0591(8) Uani 1 1 d . . . . .
C3 C 0.41267(9) 0.25350(10) 0.62917(9) 0.0816(11) Uani 1 1 d . . . . .
H3 H 0.4230 0.2432 0.6473 0.098 Uiso 1 1 calc R U . . .
C4 C 0.38564(13) 0.23849(15) 0.61436(13) 0.106(2) Uani 1 2 d S T P . .
C5 C 0.3727(2) 0.2047(2) 0.6273(2) 0.175(5) Uani 1 2 d S T P . .
H5A H 0.3858 0.1978 0.6462 0.263 Uiso 0.5 1 calc R U P . .
H5B H 0.3497 0.2069 0.6339 0.263 Uiso 0.5 1 calc R U P . .
H5C H 0.3745 0.1882 0.6099 0.263 Uiso 0.5 1 calc R U P . .
C6 C 0.45359(7) 0.30201(8) 0.63477(8) 0.0541(7) Uani 1 1 d . . . . .
O1 O 0.46429(5) 0.32815(6) 0.62178(6) 0.0631(6) Uani 1 1 d . . . . .
O2 O 0.46435(6) 0.28872(6) 0.66107(6) 0.0745(7) Uani 1 1 d . . . . .
O3 O 0.5000 0.39905(10) 0.60095(10) 0.136(3) Uani 1 4 d S T P . .
O4 O 0.5000 0.5000 0.5000 0.134(9) Uani 1 48 d S T P . .
N1 N 0.4994(3) 0.2707(6) 0.7286(6) 0.036(2) Uani 0.125 1 d DG U P A -1
N2 N 0.4990(3) 0.2251(6) 0.7739(6) 0.036(2) Uani 0.125 1 d G . P A -1
C7 C 0.5084(3) 0.2384(6) 0.7141(6) 0.037(4) Uani 0.125 1 d DG U P A -1
H7A H 0.5305 0.2398 0.7041 0.044 Uiso 0.125 1 calc R U P A -1
H7B H 0.4925 0.2327 0.6965 0.044 Uiso 0.125 1 calc R U P A -1
C8 C 0.5081(3) 0.2107(6) 0.7414(6) 0.037(4) Uani 0.125 1 d G . P A -1
H8A H 0.4921 0.1934 0.7354 0.044 Uiso 0.125 1 calc R U P A -1
H8B H 0.5301 0.2005 0.7429 0.044 Uiso 0.125 1 calc R U P A -1
C9 C 0.4660(2) 0.2681(6) 0.7438(6) 0.040(4) Uani 0.125 1 d DG U P A -1
H9A H 0.4497 0.2628 0.7266 0.048 Uiso 0.125 1 calc R U P A -1
H9B H 0.4599 0.2894 0.7537 0.048 Uiso 0.125 1 calc R U P A -1
C10 C 0.4658(3) 0.2404(6) 0.7711(6) 0.040(4) Uani 0.125 1 d G . P A -1
H10A H 0.4594 0.2501 0.7925 0.048 Uiso 0.125 1 calc R U P A -1
H10B H 0.4494 0.2234 0.7654 0.048 Uiso 0.125 1 calc R U P A -1
C11 C 0.5236(2) 0.2788(6) 0.7552(6) 0.043(4) Uani 0.125 1 d DG U P A -1
H11A H 0.5178 0.3002 0.7652 0.052 Uiso 0.125 1 calc R U P A -1
H11B H 0.5459 0.2807 0.7456 0.052 Uiso 0.125 1 calc R U P A -1
C12 C 0.5233(3) 0.2511(6) 0.7825(6) 0.043(4) Uani 0.125 1 d G . P A -1
H12A H 0.5455 0.2413 0.7844 0.052 Uiso 0.125 1 calc R U P A -1
H12B H 0.5176 0.2609 0.8040 0.052 Uiso 0.125 1 calc R U P A -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'
O O 0.0106 0.0060 '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
O1 Co1 O1 160.01(13) . 19_666
O1 Co1 O1 87.79(13) . 114_566
O1 Co1 O1 88.76(13) 19_666 114_566
O1 Co1 O1 88.76(13) . 100_655
O1 Co1 O1 87.79(13) 19_666 100_655
O1 Co1 O1 160.01(13) 114_566 100_655
O1 Co1 O3 99.99(6) . .
O1 Co1 O3 99.99(6) 19_666 .
O1 Co1 O3 99.99(6) 114_566 .
O1 Co1 O3 99.99(6) 100_655 .
O1 Co1 Co2 80.01(6) . .
O1 Co1 Co2 80.01(6) 19_666 .
O1 Co1 Co2 80.01(6) 114_566 .
O1 Co1 Co2 80.01(6) 100_655 .
O3 Co1 Co2 180.00(15) . .
O2 Co2 O2 167.27(13) . 19_666
O2 Co2 O2 89.07(15) . 114_566
O2 Co2 O2 89.53(15) 19_666 114_566
O2 Co2 O2 89.52(15) . 100_655
O2 Co2 O2 89.06(15) 19_666 100_655
O2 Co2 O2 167.27(13) 114_566 100_655
O2 Co2 N1 95.6(3) . .
O2 Co2 N1 97.2(3) 19_666 .
O2 Co2 N1 96.3(3) 114_566 .
O2 Co2 N1 96.5(3) 100_655 .
O2 Co2 Co1 83.63(7) . .
O2 Co2 Co1 83.63(7) 19_666 .
O2 Co2 Co1 83.63(7) 114_566 .
O2 Co2 Co1 83.63(7) 100_655 .
N1 Co2 Co1 179.2(3) . .
C2 C1 C2 120.9(4) 118_656 .
C2 C1 H1 119.5 118_656 .
C2 C1 H1 119.5 . .
C1 C2 C3 118.8(3) . .
C1 C2 C6 120.0(3) . .
C3 C2 C6 121.1(3) . .
C4 C3 C2 121.0(3) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C3 119.3(5) 118_656 .
C3 C4 C5 120.3(2) 118_656 .
C3 C4 C5 120.3(2) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
O1 C6 O2 126.1(3) . .
O1 C6 C2 117.2(3) . .
O2 C6 C2 116.8(3) . .
C6 O1 Co1 127.04(19) . .
C6 O2 Co2 123.1(2) . .
C7 N1 C9 108.9 . .
C7 N1 C11 108.7 . .
C9 N1 C11 108.4 . .
C7 N1 Co2 110.4(6) . .
C9 N1 Co2 110.5(6) . .
C11 N1 Co2 109.9(6) . .
C12 N2 C10 108.9 . .
C12 N2 C8 108.7 . .
C10 N2 C8 108.7 . .
N1 C7 C8 110.4 . .
N1 C7 H7A 109.6 . .
C8 C7 H7A 109.6 . .
N1 C7 H7B 109.6 . .
C8 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
N2 C8 C7 110.1 . .
N2 C8 H8A 109.6 . .
C7 C8 H8A 109.6 . .
N2 C8 H8B 109.6 . .
C7 C8 H8B 109.6 . .
H8A C8 H8B 108.1 . .
N1 C9 C10 110.3 . .
N1 C9 H9A 109.6 . .
C10 C9 H9A 109.6 . .
N1 C9 H9B 109.6 . .
C10 C9 H9B 109.6 . .
H9A C9 H9B 108.1 . .
N2 C10 C9 110.2 . .
N2 C10 H10A 109.6 . .
C9 C10 H10A 109.6 . .
N2 C10 H10B 109.6 . .
C9 C10 H10B 109.6 . .
H10A C10 H10B 108.1 . .
N1 C11 C12 110.2 . .
N1 C11 H11A 109.6 . .
C12 C11 H11A 109.6 . .
N1 C11 H11B 109.6 . .
C12 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
N2 C12 C11 110.2 . .
N2 C12 H12A 109.6 . .
C11 C12 H12A 109.6 . .
N2 C12 H12B 109.6 . .
C11 C12 H12B 109.6 . .
H12A C12 H12B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.037(2) .
Co1 O1 2.037(2) 19_666
Co1 O1 2.037(2) 114_566
Co1 O1 2.037(2) 100_655
Co1 O3 2.234(6) .
Co1 Co2 2.7978(10) .
Co2 O2 2.019(2) .
Co2 O2 2.019(2) 19_666
Co2 O2 2.019(2) 114_566
Co2 O2 2.019(2) 100_655
Co2 N1 2.19(3) .
C1 C2 1.376(4) 118_656
C1 C2 1.376(4) .
C1 H1 0.9300 .
C2 C3 1.414(5) .
C2 C6 1.504(4) .
C3 C4 1.368(4) .
C3 H3 0.9300 .
C4 C3 1.367(4) 118_656
C4 C5 1.531(8) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 O1 1.240(3) .
C6 O2 1.251(3) .
N1 C7 1.4589 .
N1 C9 1.4645 .
N1 C11 1.4683 .
N2 C12 1.4618 .
N2 C10 1.4619 .
N2 C8 1.4646 .
C7 C8 1.5540 .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.5539 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.5539 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C2 C1 C2 C3 2.0(7) 118_656 .
C2 C1 C2 C6 -176.1(3) 118_656 .
C1 C2 C3 C4 -1.5(7) . .
C6 C2 C3 C4 176.5(5) . .
C2 C3 C4 C3 1.1(11) . 118_656
C2 C3 C4 C5 179.4(7) . .
C1 C2 C6 O1 -5.9(5) . .
C3 C2 C6 O1 176.1(3) . .
C1 C2 C6 O2 174.3(3) . .
C3 C2 C6 O2 -3.7(5) . .
O2 C6 O1 Co1 -4.9(5) . .
C2 C6 O1 Co1 175.3(2) . .
O1 C6 O2 Co2 4.9(5) . .
C2 C6 O2 Co2 -175.3(2) . .
C9 N1 C7 C8 -58.8 . .
C11 N1 C7 C8 59.0 . .
Co2 N1 C7 C8 179.7(7) . .
C12 N2 C8 C7 -59.2 . .
C10 N2 C8 C7 59.2 . .
N1 C7 C8 N2 -0.1 . .
C7 N1 C9 C10 58.8 . .
C11 N1 C9 C10 -59.3 . .
Co2 N1 C9 C10 -179.8(7) . .
C12 N2 C10 C9 59.1 . .
C8 N2 C10 C9 -59.2 . .
N1 C9 C10 N2 0.3 . .
C7 N1 C11 C12 -59.0 . .
C9 N1 C11 C12 59.2 . .
Co2 N1 C11 C12 -179.9(7) . .
C10 N2 C12 C11 -59.1 . .
C8 N2 C12 C11 59.2 . .
N1 C11 C12 N2 -0.2 . .
