#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:17:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180421 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/90/7209050.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_7209050
loop_
_publ_author_name
'Bezzu, C. Grazia'
'Kariuki, Benson M.'
'Helliwell, Madeleine'
'Tuna, Floriana'
'Warren, John E.'
'Allan, David R.'
'McKeown, Neil B.'
_publ_section_title
;
 In-situ coordination chemistry within cobalt-containing phthalocyanine
 nanoporous crystals
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1545
_journal_paper_doi               10.1039/c2ce26463c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C132 H155 Cl3 Co N9 O9'
_chemical_formula_weight         2176.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   37.4908(2)
_cell_length_b                   37.4908(2)
_cell_length_c                   37.4908(2)
_cell_measurement_reflns_used    9339
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.18
_cell_volume                     52695.6(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67100
_diffrn_reflns_av_R_equivalents  0.0968
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            226206
_diffrn_reflns_theta_full        23.18
_diffrn_reflns_theta_max         23.18
_diffrn_reflns_theta_min         0.73
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.9296
_exptl_absorpt_correction_T_min  0.8814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             13920
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.772
_refine_diff_density_min         -1.434
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7453
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.057
_refine_ls_R_factor_all          0.1843
_refine_ls_R_factor_gt           0.1458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4153
_refine_ls_wR_factor_ref         0.4590
_reflns_number_gt                5513
_reflns_number_total             7453
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26463c.txt
_cod_data_source_block           pcco16daa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      Pn-3n
_cod_database_code               7209050
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x, y'
'z, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y'
'-z+1/2, x, -y+1/2'
'y, z, x'
'-y+1/2, z, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x'
'y, x, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'y, -x+1/2, z'
'-y+1/2, x, z'
'x, z, -y+1/2'
'-x+1/2, z, y'
'-x+1/2, -z+1/2, -y+1/2'
'x, -z+1/2, y'
'z, y, -x+1/2'
'z, -y+1/2, x'
'-z+1/2, y, x'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x-1/2, -y, z-1/2'
'-x, y-1/2, z-1/2'
'-z, -x, -y'
'-z, x-1/2, y-1/2'
'z-1/2, x-1/2, -y'
'z-1/2, -x, y-1/2'
'-y, -z, -x'
'y-1/2, -z, x-1/2'
'-y, z-1/2, x-1/2'
'y-1/2, z-1/2, -x'
'-y, -x, z-1/2'
'y-1/2, x-1/2, z-1/2'
'-y, x-1/2, -z'
'y-1/2, -x, -z'
'-x, -z, y-1/2'
'x-1/2, -z, -y'
'x-1/2, z-1/2, y-1/2'
'-x, z-1/2, -y'
'-z, -y, x-1/2'
'-z, y-1/2, -x'
'z-1/2, -y, -x'
'z-1/2, y-1/2, x-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 0.7500 0.7500 0.09308(4) 0.0436(5) Uani 1 4 d S . .
O1 O 0.88918(8) 0.59542(8) 0.11164(10) 0.0508(9) Uani 1 1 d . A .
O2 O 0.83156(8) 0.55953(8) 0.11143(10) 0.0540(9) Uani 1 1 d . . .
O3 O 0.7500 0.7500 0.0410(2) 0.064(2) Uani 1 4 d S . .
N1 N 0.77826(9) 0.70707(9) 0.09280(11) 0.0470(10) Uani 1 1 d . A .
N2 N 0.73151(10) 0.66204(10) 0.09422(11) 0.0505(10) Uani 1 1 d . A .
C1 C 0.82583(12) 0.66811(12) 0.09611(14) 0.0483(12) Uani 1 1 d . . .
C2 C 0.85877(11) 0.65189(12) 0.10040(13) 0.0475(11) Uani 1 1 d . A .
H2 H 0.8802 0.6654 0.1000 0.071 Uiso 1 1 calc R . .
C3 C 0.85935(11) 0.61533(12) 0.10528(13) 0.0472(11) Uani 1 1 d . . .
C4 C 0.82745(12) 0.59531(11) 0.10488(14) 0.0487(11) Uani 1 1 d . A .
C5 C 0.79471(12) 0.61134(11) 0.09921(14) 0.0506(12) Uani 1 1 d . . .
H5 H 0.7734 0.5977 0.0981 0.076 Uiso 1 1 calc R A .
C6 C 0.79441(11) 0.64827(12) 0.09525(13) 0.0489(11) Uani 1 1 d . A .
C7 C 0.76535(12) 0.67305(11) 0.09369(13) 0.0473(11) Uani 1 1 d . . .
C8 C 0.70486(11) 0.68525(11) 0.09387(13) 0.0461(11) Uani 1 1 d . . .
C9 C 0.92206(12) 0.61319(13) 0.11502(16) 0.0576(13) Uani 1 1 d . . .
C10 C 0.93105(14) 0.62707(13) 0.14772(17) 0.0659(16) Uani 1 1 d . A .
C11 C 0.96466(16) 0.64168(16) 0.1512(2) 0.086(2) Uani 1 1 d . . .
H11 H 0.9718 0.6514 0.1735 0.129 Uiso 1 1 calc R A .
C12 C 0.98756(17) 0.6425(2) 0.1236(3) 0.103(3) Uani 1 1 d . A .
H12 H 1.0105 0.6528 0.1266 0.154 Uiso 1 1 calc R . .
C13 C 0.97785(16) 0.6282(2) 0.0909(3) 0.098(3) Uani 1 1 d . . .
H13 H 0.9943 0.6290 0.0717 0.147 Uiso 1 1 calc R A .
C14 C 0.94426(14) 0.61280(17) 0.08583(19) 0.0772(19) Uani 1 1 d . A .
C15 C 0.90525(16) 0.62493(14) 0.17896(16) 0.0679(15) Uani 1 1 d . . .
H15 H 0.8810 0.6309 0.1697 0.102 Uiso 1 1 calc R A .
C16 C 0.90378(17) 0.58715(15) 0.19346(18) 0.0721(16) Uani 1 1 d . A .
H16A H 0.8957 0.5709 0.1747 0.108 Uiso 1 1 calc R . .
H16B H 0.8871 0.5862 0.2136 0.108 Uiso 1 1 calc R . .
H16C H 0.9276 0.5800 0.2015 0.108 Uiso 1 1 calc R . .
C17 C 0.9133(2) 0.65080(18) 0.2099(2) 0.105(3) Uani 1 1 d . A .
H17A H 0.9390 0.6512 0.2144 0.158 Uiso 1 1 calc R . .
H17B H 0.9008 0.6428 0.2314 0.158 Uiso 1 1 calc R . .
H17C H 0.9052 0.6748 0.2035 0.158 Uiso 1 1 calc R . .
C18 C 0.9330(2) 0.59431(19) 0.0512(2) 0.087(2) Uani 1 1 d . . .
H18 H 0.9071 0.5994 0.0474 0.130 Uiso 1 1 calc R A .
C19 C 0.9526(3) 0.6072(3) 0.0189(3) 0.142(4) Uani 1 1 d . A .
H19A H 0.9779 0.6011 0.0211 0.214 Uiso 1 1 calc R . .
H19B H 0.9500 0.6331 0.0169 0.214 Uiso 1 1 calc R . .
H19C H 0.9427 0.5957 -0.0024 0.214 Uiso 1 1 calc R . .
C20 C 0.9370(2) 0.5549(2) 0.0556(3) 0.108(3) Uani 1 1 d . A .
H20A H 0.9624 0.5486 0.0551 0.163 Uiso 1 1 calc R . .
H20B H 0.9246 0.5426 0.0362 0.163 Uiso 1 1 calc R . .
H20C H 0.9267 0.5476 0.0785 0.163 Uiso 1 1 calc R . .
C21A C 0.80055(15) 0.53931(18) 0.11274(19) 0.043(3) Uiso 0.524(11) 1 d PG A 1
C22A C 0.79139(18) 0.5195(2) 0.08277(17) 0.062(3) Uiso 0.524(11) 1 d PG A 1
C23A C 0.76047(19) 0.49904(18) 0.08281(19) 0.056(3) Uiso 0.524(11) 1 d PG A 1
H23A H 0.7542 0.4855 0.0623 0.084 Uiso 0.524(11) 1 calc PR A 1
C24A C 0.73869(15) 0.49842(18) 0.1128(2) 0.067(3) Uiso 0.524(11) 1 d PG A 1
H24A H 0.7176 0.4844 0.1128 0.100 Uiso 0.524(11) 1 calc PR A 1
C25A C 0.74785(15) 0.51824(18) 0.1428(2) 0.058(3) Uiso 0.524(11) 1 d PG A 1
H25A H 0.7330 0.5178 0.1633 0.087 Uiso 0.524(11) 1 calc PR A 1
C26A C 0.77878(16) 0.53868(17) 0.14274(17) 0.046(2) Uiso 0.524(11) 1 d PG A 1
C21B C 0.80270(16) 0.5397(2) 0.1051(2) 0.044(3) Uiso 0.476(11) 1 d PG A 2
C22B C 0.79959(18) 0.5214(2) 0.07303(19) 0.050(3) Uiso 0.476(11) 1 d PG A 2
C23B C 0.7697(2) 0.5005(2) 0.0664(2) 0.068(3) Uiso 0.476(11) 1 d PG A 2
H23B H 0.7676 0.4880 0.0445 0.101 Uiso 0.476(11) 1 calc PR A 2
C24B C 0.74291(17) 0.4979(2) 0.0919(2) 0.063(3) Uiso 0.476(11) 1 d PG A 2
H24B H 0.7225 0.4836 0.0874 0.095 Uiso 0.476(11) 1 calc PR A 2
C25B C 0.74603(16) 0.5162(2) 0.1240(2) 0.054(3) Uiso 0.476(11) 1 d PG A 2
H25B H 0.7277 0.5144 0.1415 0.081 Uiso 0.476(11) 1 calc PR A 2
C26B C 0.77592(19) 0.5371(2) 0.13064(19) 0.052(3) Uiso 0.476(11) 1 d PGD A 2
C27A C 0.8136(4) 0.5213(3) 0.0480(3) 0.064(3) Uiso 0.524(11) 1 d P A 1
H27A H 0.8199 0.5471 0.0451 0.095 Uiso 0.524(11) 1 calc PR A 1
C28A C 0.8518(4) 0.5008(5) 0.0527(5) 0.090(5) Uiso 0.524(11) 1 d P A 1
H28D H 0.8618 0.4956 0.0292 0.134 Uiso 0.524(11) 1 calc PR A 1
H28E H 0.8481 0.4784 0.0657 0.134 Uiso 0.524(11) 1 calc PR A 1
H28F H 0.8683 0.5160 0.0661 0.134 Uiso 0.524(11) 1 calc PR A 1
C29A C 0.7981(4) 0.5109(4) 0.0138(4) 0.105(5) Uiso 0.524(11) 1 d P A 1
H29A H 0.7876 0.5318 0.0022 0.158 Uiso 0.524(11) 1 calc PR A 1
H29B H 0.7795 0.4929 0.0178 0.158 Uiso 0.524(11) 1 calc PR A 1
H29C H 0.8167 0.5008 -0.0015 0.158 Uiso 0.524(11) 1 calc PR A 1
C27B C 0.8296(5) 0.5254(4) 0.0474(4) 0.069(4) Uiso 0.476(11) 1 d P A 2
H27B H 0.8478 0.5373 0.0627 0.104 Uiso 0.476(11) 1 calc PR A 2
C28B C 0.8466(4) 0.4915(5) 0.0406(5) 0.085(5) Uiso 0.476(11) 1 d P A 2
H28A H 0.8678 0.4952 0.0258 0.127 Uiso 0.476(11) 1 calc PR A 2
H28B H 0.8300 0.4757 0.0282 0.127 Uiso 0.476(11) 1 calc PR A 2
H28C H 0.8537 0.4807 0.0633 0.127 Uiso 0.476(11) 1 calc PR A 2
C29B C 0.8242(8) 0.5527(8) 0.0195(8) 0.178(12) Uiso 0.476(11) 1 d P A 2
H29D H 0.8116 0.5732 0.0298 0.267 Uiso 0.476(11) 1 calc PR A 2
H29E H 0.8100 0.5426 0.0000 0.267 Uiso 0.476(11) 1 calc PR A 2
H29F H 0.8474 0.5604 0.0103 0.267 Uiso 0.476(11) 1 calc PR A 2
C30 C 0.7838(2) 0.55796(19) 0.1705(2) 0.102(3) Uani 1 1 d D . .
H30 H 0.7995 0.5790 0.1659 0.154 Uiso 1 1 calc R A 1
C31 C 0.7955(2) 0.5359(2) 0.2029(3) 0.108(3) Uani 1 1 d . A .
H31A H 0.7765 0.5191 0.2094 0.162 Uiso 1 1 calc R . .
H31B H 0.8002 0.5519 0.2231 0.162 Uiso 1 1 calc R . .
H31C H 0.8173 0.5227 0.1971 0.162 Uiso 1 1 calc R . .
C32A C 0.7400(6) 0.5699(6) 0.1808(5) 0.101(7) Uiso 0.44(2) 1 d P A 1
H32A H 0.7299 0.5839 0.1611 0.151 Uiso 0.44(2) 1 calc PR A 1
H32B H 0.7398 0.5842 0.2026 0.151 Uiso 0.44(2) 1 calc PR A 1
H32C H 0.7257 0.5483 0.1844 0.151 Uiso 0.44(2) 1 calc PR A 1
C32B C 0.7606(4) 0.5897(4) 0.1845(3) 0.084(5) Uiso 0.56(2) 1 d P A 2
H32D H 0.7484 0.6011 0.1645 0.126 Uiso 0.56(2) 1 calc PR A 2
H32E H 0.7760 0.6071 0.1965 0.126 Uiso 0.56(2) 1 calc PR A 2
H32F H 0.7429 0.5806 0.2015 0.126 Uiso 0.56(2) 1 calc PR A 2
N1S N 0.7500 0.7500 0.1471(2) 0.0531(19) Uiso 1 4 d S . .
C1S C 0.7690(11) 0.7708(11) 0.1688(12) 0.125(13) Uiso 0.25 1 d P . .
C2S C 0.7724(7) 0.7690(7) 0.2089(7) 0.071(6) Uiso 0.25 1 d P . .
C3S C 0.7925(12) 0.7942(12) 0.2275(12) 0.139(15) Uiso 0.25 1 d P . .
C4S C 0.8917(5) 0.7123(5) 0.0222(5) 0.053(4) Uiso 0.25 1 d P . .
H4S H 0.8717 0.7130 0.0398 0.4(4) Uiso 0.25 1 calc PR . .
Cl1S Cl 0.92925(12) 0.70951(13) 0.05079(16) 0.0624(14) Uani 0.25 1 d P . .
Cl2S Cl 0.8887(7) 0.7518(3) 0.0042(4) 0.245(11) Uani 0.25 1 d P . .
Cl3S Cl 0.8837(3) 0.6750(2) 0.0017(3) 0.140(4) Uani 0.25 1 d P . .
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'
Cl Cl 0.1484 0.1585 '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
N1 Co1 N1 89.998(2) 16_655 2_665
N1 Co1 N1 89.998(2) 16_655 .
N1 Co1 N1 179.4(3) 2_665 .
N1 Co1 N1 179.4(3) 16_655 15_565
N1 Co1 N1 89.998(2) 2_665 15_565
N1 Co1 N1 89.998(2) . 15_565
N1 Co1 O3 89.69(13) 16_655 .
N1 Co1 O3 89.69(13) 2_665 .
N1 Co1 O3 89.69(13) . .
N1 Co1 O3 89.69(13) 15_565 .
N1 Co1 N1S 90.31(13) 16_655 .
N1 Co1 N1S 90.31(13) 2_665 .
N1 Co1 N1S 90.31(13) . .
N1 Co1 N1S 90.31(13) 15_565 .
O3 Co1 N1S 180.000(2) . .
C3 O1 C9 118.3(3) . .
C21B O2 C4 114.9(5) . .
C21B O2 C21A 12.3(5) . .
C4 O2 C21A 116.5(4) . .
C7 N1 C8 107.3(3) . 16_655
C7 N1 Co1 125.8(3) . .
C8 N1 Co1 126.8(3) 16_655 .
C8 N2 C7 120.9(4) . .
C2 C1 C6 121.5(4) . .
C2 C1 C8 133.1(4) . 16_655
C6 C1 C8 105.4(4) . 16_655
C3 C2 C1 117.7(4) . .
C3 C2 H2 121.2 . .
C1 C2 H2 121.2 . .
O1 C3 C2 125.3(4) . .
O1 C3 C4 113.9(4) . .
C2 C3 C4 120.8(4) . .
O2 C4 C5 123.5(4) . .
O2 C4 C3 115.0(4) . .
C5 C4 C3 121.5(4) . .
C4 C5 C6 117.1(4) . .
C4 C5 H5 121.5 . .
C6 C5 H5 121.5 . .
C5 C6 C1 121.4(4) . .
C5 C6 C7 130.9(4) . .
C1 C6 C7 107.3(4) . .
N2 C7 N1 128.8(4) . .
N2 C7 C6 121.5(4) . .
N1 C7 C6 109.7(4) . .
N2 C8 N1 127.6(4) . 15_565
N2 C8 C1 122.1(4) . 15_565
N1 C8 C1 110.3(4) 15_565 15_565
C10 C9 C14 124.5(5) . .
C10 C9 O1 118.3(5) . .
C14 C9 O1 117.0(5) . .
C9 C10 C11 117.3(6) . .
C9 C10 C15 120.7(4) . .
C11 C10 C15 121.9(6) . .
C12 C11 C10 121.3(7) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C11 C12 C13 120.3(6) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C12 C13 C14 121.2(7) . .
C12 C13 H13 119.4 . .
C14 C13 H13 119.4 . .
C9 C14 C13 115.5(7) . .
C9 C14 C18 120.9(5) . .
C13 C14 C18 123.5(7) . .
C16 C15 C10 110.4(5) . .
C16 C15 C17 109.0(5) . .
C10 C15 C17 114.9(6) . .
C16 C15 H15 107.4 . .
C10 C15 H15 107.4 . .
C17 C15 H15 107.4 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C20 111.0(7) . .
C19 C18 C14 113.9(8) . .
C20 C18 C14 109.0(6) . .
C19 C18 H18 107.6 . .
C20 C18 H18 107.6 . .
C14 C18 H18 107.6 . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 H20A 109.5 . .
C18 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C18 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O2 C21A C22A 118.0(4) . .
O2 C21A C26A 122.0(4) . .
C22A C21A C26A 120.0 . .
C21A C22A C23A 120.0 . .
C21A C22A C27A 121.6(6) . .
C23A C22A C27A 118.3(6) . .
C22A C23A C24A 120.0 . .
C22A C23A H23A 120.0 . .
C24A C23A H23A 120.0 . .
C25A C24A C23A 120.0 . .
C25A C24A H24A 120.0 . .
C23A C24A H24A 120.0 . .
C26A C25A C24A 120.0 . .
C26A C25A H25A 120.0 . .
C24A C25A H25A 120.0 . .
C30 C26A C25A 115.6(6) . .
C30 C26A C21A 124.2(6) . .
C25A C26A C21A 120.0 . .
O2 C21B C22B 119.7(5) . .
O2 C21B C26B 120.3(5) . .
C22B C21B C26B 120.0 . .
C21B C22B C23B 120.0 . .
C21B C22B C27B 116.6(7) . .
C23B C22B C27B 123.4(7) . .
C24B C23B C22B 120.0 . .
C24B C23B H23B 120.0 . .
C22B C23B H23B 120.0 . .
C23B C24B C25B 120.0 . .
C23B C24B H24B 120.0 . .
C25B C24B H24B 120.0 . .
C26B C25B C24B 120.0 . .
C26B C25B H25B 120.0 . .
C24B C25B H25B 120.0 . .
C25B C26B C21B 120.0 . .
C25B C26B C30 123.5(5) . .
C21B C26B C30 116.3(5) . .
C29A C27A C22A 120.8(12) . .
C29A C27A C28A 108.5(11) . .
C22A C27A C28A 111.0(9) . .
C29A C27A H27A 105.1 . .
C22A C27A H27A 105.1 . .
C28A C27A H27A 105.1 . .
C27A C28A H28D 109.5 . .
C27A C28A H28E 109.5 . .
H28D C28A H28E 109.5 . .
C27A C28A H28F 109.5 . .
H28D C28A H28F 109.5 . .
H28E C28A H28F 109.5 . .
C27A C29A H29A 109.5 . .
C27A C29A H29B 109.5 . .
H29A C29A H29B 109.5 . .
C27A C29A H29C 109.5 . .
H29A C29A H29C 109.5 . .
H29B C29A H29C 109.5 . .
C28B C27B C29B 123.2(17) . .
C28B C27B C22B 111.1(12) . .
C29B C27B C22B 115.1(16) . .
C28B C27B H27B 100.9 . .
C29B C27B H27B 100.9 . .
C22B C27B H27B 100.9 . .
C27B C28B H28A 109.5 . .
C27B C28B H28B 109.5 . .
H28A C28B H28B 109.5 . .
C27B C28B H28C 109.5 . .
H28A C28B H28C 109.5 . .
H28B C28B H28C 109.5 . .
C27B C29B H29D 109.5 . .
C27B C29B H29E 109.5 . .
H29D C29B H29E 109.5 . .
C27B C29B H29F 109.5 . .
H29D C29B H29F 109.5 . .
H29E C29B H29F 109.5 . .
C26A C30 C31 112.4(7) . .
C26A C30 C32B 128.4(9) . .
C31 C30 C32B 107.5(7) . .
C26A C30 C26B 7.2(5) . .
C31 C30 C26B 119.6(6) . .
C32B C30 C26B 123.1(8) . .
C26A C30 C32A 100.8(9) . .
C31 C30 C32A 103.4(8) . .
C32B C30 C32A 37.6(7) . .
C26B C30 C32A 98.6(8) . .
C26A C30 H30 113.1 . .
C31 C30 H30 113.1 . .
C32B C30 H30 77.7 . .
C26B C30 H30 108.2 . .
C32A C30 H30 113.1 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C30 C32A H32A 109.5 . .
C30 C32A H32B 109.5 . .
C30 C32A H32C 109.5 . .
C30 C32B H32D 109.5 . .
C30 C32B H32E 109.5 . .
H32D C32B H32E 109.5 . .
C30 C32B H32F 109.5 . .
H32D C32B H32F 109.5 . .
H32E C32B H32F 109.5 . .
C1S N1S C1S 105(4) 16_655 15_565
C1S N1S C1S 68(2) 16_655 .
C1S N1S C1S 68(2) 15_565 .
C1S N1S C1S 68(2) 16_655 2_665
C1S N1S C1S 68(2) 15_565 2_665
C1S N1S C1S 105(4) . 2_665
C1S N1S Co1 127.6(19) 16_655 .
C1S N1S Co1 127.6(19) 15_565 .
C1S N1S Co1 127.6(19) . .
C1S N1S Co1 127.6(19) 2_665 .
N1S C1S C1S 55.9(10) . 16_655
N1S C1S C1S 55.9(10) . 15_565
C1S C1S C1S 90.000(9) 16_655 15_565
N1S C1S C2S 129(3) . .
C1S C1S C2S 94.7(18) 16_655 .
C1S C1S C2S 87(2) 15_565 .
C3S C2S C1S 121(3) . .
C3S C2S C2S 119(3) . 16_655
C1S C2S C2S 85.0(19) . 16_655
C3S C2S C2S 136(3) . 15_565
C1S C2S C2S 92.1(18) . 15_565
C2S C2S C2S 90.000(4) 16_655 15_565
C2S C3S C3S 120(2) . 13
Cl3S C4S Cl2S 125.1(14) . .
Cl3S C4S Cl1S 112.6(12) . .
Cl2S C4S Cl1S 111.0(13) . .
Cl3S C4S H4S 101.3 . .
Cl2S C4S H4S 101.3 . .
Cl1S C4S H4S 101.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 1.927(3) 16_655
Co1 N1 1.927(3) 2_665
Co1 N1 1.927(3) .
Co1 N1 1.927(3) 15_565
Co1 O3 1.953(9) .
Co1 N1S 2.024(9) .
O1 C3 1.366(5) .
O1 C9 1.407(6) .
O2 C21B 1.334(5) .
O2 C4 1.373(5) .
O2 C21A 1.389(5) .
N1 C7 1.365(5) .
N1 C8 1.371(6) 16_655
N2 C8 1.325(6) .
N2 C7 1.334(6) .
C1 C2 1.386(6) .
C1 C6 1.393(6) .
C1 C8 1.442(6) 16_655
C2 C3 1.383(6) .
C2 H2 0.9500 .
C3 C4 1.412(6) .
C4 C5 1.383(6) .
C5 C6 1.393(6) .
C5 H5 0.9500 .
C6 C7 1.433(6) .
C8 N1 1.371(6) 15_565
C8 C1 1.442(6) 15_565
C9 C10 1.374(8) .
C9 C14 1.375(8) .
C10 C11 1.380(8) .
C10 C15 1.521(9) .
C11 C12 1.344(11) .
C11 H11 0.9500 .
C12 C13 1.385(13) .
C12 H12 0.9500 .
C13 C14 1.399(10) .
C13 H13 0.9500 .
C14 C18 1.532(10) .
C15 C16 1.518(8) .
C15 C17 1.541(9) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.495(11) .
C18 C20 1.496(10) .
C18 H18 1.0000 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21A C22A 1.3900 .
C21A C26A 1.3900 .
C22A C23A 1.3900 .
C22A C27A 1.549(13) .
C23A C24A 1.3900 .
C23A H23A 0.9500 .
C24A C25A 1.3900 .
C24A H24A 0.9500 .
C25A C26A 1.3900 .
C25A H25A 0.9500 .
C26A C30 1.281(9) .
C21B C22B 1.3900 .
C21B C26B 1.3900 .
C22B C23B 1.3900 .
C22B C27B 1.487(16) .
C23B C24B 1.3900 .
C23B H23B 0.9500 .
C24B C25B 1.3900 .
C24B H24B 0.9500 .
C25B C26B 1.3900 .
C25B H25B 0.9500 .
C26B C30 1.712(10) .
C27A C29A 1.461(19) .
C27A C28A 1.63(2) .
C27A H27A 1.0000 .
C28A H28D 0.9800 .
C28A H28E 0.9800 .
C28A H28F 0.9800 .
C29A H29A 0.9800 .
C29A H29B 0.9800 .
C29A H29C 0.9800 .
C27B C28B 1.44(2) .
C27B C29B 1.48(3) .
C27B H27B 1.0000 .
C28B H28A 0.9800 .
C28B H28B 0.9800 .
C28B H28C 0.9800 .
C29B H29D 0.9800 .
C29B H29E 0.9800 .
C29B H29F 0.9800 .
C30 C31 1.536(11) .
C30 C32B 1.563(14) .
C30 C32A 1.74(2) .
C30 H30 1.0000 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32A H32A 0.9800 .
C32A H32B 0.9800 .
C32A H32C 0.9800 .
C32B H32D 0.9800 .
C32B H32E 0.9800 .
C32B H32F 0.9800 .
N1S C1S 1.33(4) 16_655
N1S C1S 1.33(4) 15_565
N1S C1S 1.33(4) .
N1S C1S 1.33(4) 2_665
C1S C1S 1.49(6) 16_655
C1S C1S 1.49(6) 15_565
C1S C2S 1.51(5) .
C2S C3S 1.39(5) .
C2S C2S 1.56(4) 16_655
C2S C2S 1.56(4) 15_565
C3S C3S 1.69(9) 13
C4S Cl3S 1.62(2) .
C4S Cl2S 1.63(2) .
C4S Cl1S 1.77(2) .
C4S H4S 1.0000 .
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
N1 Co1 N1 C7 178.4(3) 16_655 .
N1 Co1 N1 C7 -92.0(4) 2_665 .
N1 Co1 N1 C7 -2.3(5) 15_565 .
O3 Co1 N1 C7 -92.0(4) . .
N1S Co1 N1 C7 88.0(4) . .
N1 Co1 N1 C8 2.6(5) 16_655 16_655
N1 Co1 N1 C8 92.3(4) 2_665 16_655
N1 Co1 N1 C8 -178.0(3) 15_565 16_655
O3 Co1 N1 C8 92.3(4) . 16_655
N1S Co1 N1 C8 -87.7(4) . 16_655
C6 C1 C2 C3 -2.6(8) . .
C8 C1 C2 C3 173.2(5) 16_655 .
C9 O1 C3 C2 2.7(7) . .
C9 O1 C3 C4 -175.7(4) . .
C1 C2 C3 O1 -176.6(5) . .
C1 C2 C3 C4 1.7(7) . .
C21B O2 C4 C5 12.6(8) . .
C21A O2 C4 C5 -0.9(7) . .
C21B O2 C4 C3 -169.1(5) . .
C21A O2 C4 C3 177.3(5) . .
O1 C3 C4 O2 1.0(6) . .
C2 C3 C4 O2 -177.5(4) . .
O1 C3 C4 C5 179.3(5) . .
C2 C3 C4 C5 0.8(8) . .
O2 C4 C5 C6 175.8(5) . .
C3 C4 C5 C6 -2.4(8) . .
C4 C5 C6 C1 1.5(8) . .
C4 C5 C6 C7 -171.0(5) . .
C2 C1 C6 C5 1.0(8) . .
C8 C1 C6 C5 -175.8(5) 16_655 .
C2 C1 C6 C7 175.0(5) . .
C8 C1 C6 C7 -1.8(5) 16_655 .
C8 N2 C7 N1 0.1(8) . .
C8 N2 C7 C6 177.9(5) . .
C8 N1 C7 N2 177.8(5) 16_655 .
Co1 N1 C7 N2 1.4(7) . .
C8 N1 C7 C6 -0.2(5) 16_655 .
Co1 N1 C7 C6 -176.6(3) . .
C5 C6 C7 N2 -3.6(8) . .
C1 C6 C7 N2 -176.9(5) . .
C5 C6 C7 N1 174.6(5) . .
C1 C6 C7 N1 1.3(6) . .
C7 N2 C8 N1 0.4(8) . 15_565
C7 N2 C8 C1 -177.0(5) . 15_565
C3 O1 C9 C10 84.4(5) . .
C3 O1 C9 C14 -100.8(5) . .
C14 C9 C10 C11 0.2(7) . .
O1 C9 C10 C11 174.6(4) . .
C14 C9 C10 C15 -177.4(5) . .
O1 C9 C10 C15 -3.1(7) . .
C9 C10 C11 C12 0.4(8) . .
C15 C10 C11 C12 178.0(5) . .
C10 C11 C12 C13 -0.5(10) . .
C11 C12 C13 C14 0.0(10) . .
C10 C9 C14 C13 -0.7(8) . .
O1 C9 C14 C13 -175.1(5) . .
C10 C9 C14 C18 175.5(5) . .
O1 C9 C14 C18 1.1(7) . .
C12 C13 C14 C9 0.6(9) . .
C12 C13 C14 C18 -175.5(6) . .
C9 C10 C15 C16 74.1(6) . .
C11 C10 C15 C16 -103.5(6) . .
C9 C10 C15 C17 -162.2(5) . .
C11 C10 C15 C17 20.2(7) . .
C9 C14 C18 C19 158.5(6) . .
C13 C14 C18 C19 -25.6(9) . .
C9 C14 C18 C20 -77.0(7) . .
C13 C14 C18 C20 99.0(7) . .
C21B O2 C21A C22A 14(3) . .
C4 O2 C21A C22A 100.2(5) . .
C21B O2 C21A C26A -165(3) . .
C4 O2 C21A C26A -79.3(6) . .
O2 C21A C22A C23A -179.6(7) . .
C26A C21A C22A C23A 0.0 . .
O2 C21A C22A C27A -3.5(8) . .
C26A C21A C22A C27A 176.1(8) . .
C21A C22A C23A C24A 0.0 . .
C27A C22A C23A C24A -176.2(8) . .
C22A C23A C24A C25A 0.0 . .
C23A C24A C25A C26A 0.0 . .
C24A C25A C26A C30 175.3(7) . .
C24A C25A C26A C21A 0.0 . .
O2 C21A C26A C30 4.7(8) . .
C22A C21A C26A C30 -174.9(8) . .
O2 C21A C26A C25A 179.6(7) . .
C22A C21A C26A C25A 0.0 . .
C4 O2 C21B C22B 97.9(6) . .
C21A O2 C21B C22B -162(3) . .
C4 O2 C21B C26B -82.6(6) . .
C21A O2 C21B C26B 17(3) . .
O2 C21B C22B C23B 179.5(7) . .
C26B C21B C22B C23B 0.0 . .
O2 C21B C22B C27B 0.1(9) . .
C26B C21B C22B C27B -179.4(9) . .
C21B C22B C23B C24B 0.0 . .
C27B C22B C23B C24B 179.4(9) . .
C22B C23B C24B C25B 0.0 . .
C23B C24B C25B C26B 0.0 . .
C24B C25B C26B C21B 0.0 . .
C24B C25B C26B C30 -175.1(7) . .
O2 C21B C26B C25B -179.5(7) . .
C22B C21B C26B C25B 0.0 . .
O2 C21B C26B C30 -4.1(7) . .
C22B C21B C26B C30 175.4(6) . .
C21A C22A C27A C29A -158.9(10) . .
C23A C22A C27A C29A 17.2(13) . .
C21A C22A C27A C28A 72.5(11) . .
C23A C22A C27A C28A -111.4(11) . .
C21B C22B C27B C28B 117.6(12) . .
C23B C22B C27B C28B -61.8(15) . .
C21B C22B C27B C29B -96.4(17) . .
C23B C22B C27B C29B 84.2(17) . .
C25A C26A C30 C31 74.4(8) . .
C21A C26A C30 C31 -110.5(7) . .
C25A C26A C30 C32B -63.6(11) . .
C21A C26A C30 C32B 111.5(10) . .
C25A C26A C30 C26B -108(3) . .
C21A C26A C30 C26B 67(3) . .
C25A C26A C30 C32A -35.1(9) . .
C21A C26A C30 C32A 140.0(8) . .
C25B C26B C30 C26A 71(3) . .
C21B C26B C30 C26A -104(3) . .
C25B C26B C30 C31 73.6(8) . .
C21B C26B C30 C31 -101.7(7) . .
C25B C26B C30 C32B -68.1(10) . .
C21B C26B C30 C32B 116.7(9) . .
C25B C26B C30 C32A -37.2(9) . .
C21B C26B C30 C32A 147.5(8) . .
N1 Co1 N1S C1S 104(2) 16_655 16_655
N1 Co1 N1S C1S 14(2) 2_665 16_655
N1 Co1 N1S C1S -166(2) . 16_655
N1 Co1 N1S C1S -76(2) 15_565 16_655
O3 Co1 N1S C1S 48(100) . 16_655
N1 Co1 N1S C1S -76(2) 16_655 15_565
N1 Co1 N1S C1S -166(2) 2_665 15_565
N1 Co1 N1S C1S 14(2) . 15_565
N1 Co1 N1S C1S 104(2) 15_565 15_565
O3 Co1 N1S C1S -132(100) . 15_565
N1 Co1 N1S C1S 14(2) 16_655 .
N1 Co1 N1S C1S -76(2) 2_665 .
N1 Co1 N1S C1S 104(2) . .
N1 Co1 N1S C1S -166(2) 15_565 .
O3 Co1 N1S C1S -42(100) . .
N1 Co1 N1S C1S -166(2) 16_655 2_665
N1 Co1 N1S C1S 104(2) 2_665 2_665
N1 Co1 N1S C1S -76(2) . 2_665
N1 Co1 N1S C1S 14(2) 15_565 2_665
O3 Co1 N1S C1S 138(100) . 2_665
C1S N1S C1S C1S -117(2) 15_565 16_655
C1S N1S C1S C1S -58.6(11) 2_665 16_655
Co1 N1S C1S C1S 121.4(11) . 16_655
C1S N1S C1S C1S 117(2) 16_655 15_565
C1S N1S C1S C1S 58.6(11) 2_665 15_565
Co1 N1S C1S C1S -121.4(11) . 15_565
C1S N1S C1S C2S 65(3) 16_655 .
C1S N1S C1S C2S -52(3) 15_565 .
C1S N1S C1S C2S 7(3) 2_665 .
Co1 N1S C1S C2S -173(3) . .
N1S C1S C2S C3S -177(4) . .
C1S C1S C2S C3S -128(3) 16_655 .
C1S C1S C2S C3S 142(3) 15_565 .
N1S C1S C2S C2S -56(4) . 16_655
C1S C1S C2S C2S -7(3) 16_655 16_655
C1S C1S C2S C2S -97(3) 15_565 16_655
N1S C1S C2S C2S 34(4) . 15_565
C1S C1S C2S C2S 83(3) 16_655 15_565
C1S C1S C2S C2S -7(3) 15_565 15_565
C1S C2S C3S C3S 177(4) . 13
C2S C2S C3S C3S 75(5) 16_655 13
C2S C2S C3S C3S -50(6) 15_565 13
