#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:23:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180474 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/43/7214327.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_7214327
loop_
_publ_author_name
'Ovsyannikov, A.'
'Ferlay, S.'
'Solovieva, S. E.'
'Antipin, I. S.'
'Konovalov, A. I.'
'Kyritsakas, N.'
'Hosseini, M. W.'
_publ_section_title
;
 Molecular tectonics: generation of grid and porous diamondoid
 coordination networks by calixarene based tectons
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3765
_journal_paper_doi               10.1039/c3ce42305k
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C128 H136 Br2 Co N8 S16,2(C H4 O), H2 O'
_chemical_formula_sum            'C130 H146 Br2 Co N8 O3 S16'
_chemical_formula_weight         2600.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 100.242(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   28.1970(8)
_cell_length_b                   15.6401(4)
_cell_length_c                   15.4989(4)
_cell_measurement_reflns_used    9230
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.56
_cell_volume                     6726.2(3)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            102470
_diffrn_reflns_theta_full        30.05
_diffrn_reflns_theta_max         30.05
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.022
_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_correction_T_min  0.9412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2718
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.426
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.199
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.058(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         19261
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0604
_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)+(0.1018P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1736
_reflns_number_gt                13295
_reflns_number_total             19261
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42305k.txt
_cod_data_source_block           e2393a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7214327
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Co1 Co 1.0000 0.71548(5) 1.0000 0.02578(18) Uani 1 2 d S
Br1 Br 0.982220(17) 0.72907(3) 0.82568(3) 0.03893(13) Uani 1 1 d .
S1 S 0.79011(4) 0.86866(7) 0.60762(8) 0.0307(2) Uani 1 1 d .
C1 C 0.73908(14) 0.8552(3) 0.6601(3) 0.0237(8) Uani 1 1 d .
C2 C 0.73987(14) 0.8694(2) 0.7492(3) 0.0214(8) Uani 1 1 d .
C3 C 0.69827(14) 0.8469(3) 0.7825(3) 0.0228(8) Uani 1 1 d .
C4 C 0.65949(15) 0.8083(3) 0.7306(3) 0.0272(9) Uani 1 1 d .
H4 H 0.6324 0.7922 0.7556 0.033 Uiso 1 1 calc R
C5 C 0.65930(16) 0.7924(3) 0.6417(3) 0.0272(9) Uani 1 1 d .
C6 C 0.69950(16) 0.8178(3) 0.6079(3) 0.0298(9) Uani 1 1 d .
H6 H 0.6999 0.8094 0.5473 0.036 Uiso 1 1 calc R
S2 S 0.79121(4) 0.91603(7) 0.81627(7) 0.0275(2) Uani 1 1 d .
C7 C 0.81478(18) 0.8239(3) 0.8818(4) 0.0413(12) Uani 1 1 d .
H7A H 0.7912 0.8048 0.9181 0.050 Uiso 1 1 calc R
H7B H 0.8205 0.7761 0.8430 0.050 Uiso 1 1 calc R
C8 C 0.86159(15) 0.8492(3) 0.9401(3) 0.0297(9) Uani 1 1 d .
C9 C 0.90055(15) 0.7939(3) 0.9442(3) 0.0289(9) Uani 1 1 d .
H9 H 0.8971 0.7450 0.9072 0.035 Uiso 1 1 calc R
N1 N 0.94317(13) 0.8068(2) 0.9985(3) 0.0304(8) Uani 1 1 d .
C10 C 0.94772(17) 0.8782(3) 1.0463(3) 0.0375(11) Uani 1 1 d .
H10 H 0.9774 0.8886 1.0845 0.045 Uiso 1 1 calc R
C11 C 0.9117(2) 0.9370(4) 1.0428(4) 0.0493(14) Uani 1 1 d .
H11 H 0.9168 0.9876 1.0771 0.059 Uiso 1 1 calc R
C12 C 0.86755(18) 0.9225(3) 0.9891(4) 0.0447(13) Uani 1 1 d .
H12 H 0.8420 0.9625 0.9864 0.054 Uiso 1 1 calc R
C13 C 0.61597(17) 0.7491(3) 0.5820(3) 0.0402(12) Uani 1 1 d .
C14 C 0.5721(3) 0.7450(8) 0.6241(5) 0.122(5) Uani 1 1 d .
H14A H 0.5653 0.8020 0.6452 0.184 Uiso 1 1 calc R
H14B H 0.5779 0.7051 0.6736 0.184 Uiso 1 1 calc R
H14C H 0.5445 0.7253 0.5810 0.184 Uiso 1 1 calc R
C15 C 0.6310(3) 0.6566(4) 0.5637(5) 0.076(2) Uani 1 1 d .
H15A H 0.6455 0.6292 0.6190 0.114 Uiso 1 1 calc R
H15B H 0.6544 0.6578 0.5240 0.114 Uiso 1 1 calc R
H15C H 0.6025 0.6241 0.5365 0.114 Uiso 1 1 calc R
C16 C 0.6042(2) 0.7923(5) 0.4934(4) 0.0578(16) Uani 1 1 d .
H16A H 0.5740 0.7690 0.4608 0.087 Uiso 1 1 calc R
H16B H 0.6302 0.7818 0.4605 0.087 Uiso 1 1 calc R
H16C H 0.6007 0.8539 0.5016 0.087 Uiso 1 1 calc R
S3 S 0.69439(4) 0.85070(7) 0.89587(7) 0.0282(2) Uani 1 1 d .
C17 C 0.70822(15) 0.9544(3) 0.9377(3) 0.0256(9) Uani 1 1 d .
C18 C 0.68940(14) 1.0316(3) 0.8979(2) 0.0229(8) Uani 1 1 d .
C19 C 0.70180(15) 1.1075(3) 0.9431(3) 0.0251(9) Uani 1 1 d .
C20 C 0.72715(16) 1.1067(3) 1.0300(3) 0.0292(9) Uani 1 1 d .
H20 H 0.7342 1.1593 1.0602 0.035 Uiso 1 1 calc R
C21 C 0.74199(16) 1.0310(3) 1.0725(3) 0.0276(9) Uani 1 1 d .
C22 C 0.73464(16) 0.9552(3) 1.0231(3) 0.0287(9) Uani 1 1 d .
H22 H 0.7480 0.9032 1.0483 0.034 Uiso 1 1 calc R
S4 S 0.65012(4) 1.03419(8) 0.79508(6) 0.0296(2) Uani 1 1 d .
C23 C 0.59754(17) 0.9795(3) 0.8226(3) 0.0351(10) Uani 1 1 d .
H23A H 0.5694 0.9912 0.7759 0.042 Uiso 1 1 calc R
H23B H 0.6035 0.9171 0.8233 0.042 Uiso 1 1 calc R
C24 C 0.91500(16) 0.5055(3) 1.0899(3) 0.0319(10) Uani 1 1 d .
C25 C 0.93512(16) 0.5840(3) 1.0789(3) 0.0316(10) Uani 1 1 d .
H25 H 0.9396 0.6225 1.1271 0.038 Uiso 1 1 calc R
N2 N 0.94876(13) 0.6095(2) 1.0046(2) 0.0289(8) Uani 1 1 d .
C26 C 0.9396(2) 0.5552(4) 0.9363(3) 0.0464(13) Uani 1 1 d .
H26 H 0.9487 0.5713 0.8824 0.056 Uiso 1 1 calc R
C27 C 0.9177(3) 0.4774(4) 0.9414(4) 0.0624(19) Uani 1 1 d .
H27 H 0.9111 0.4416 0.8912 0.075 Uiso 1 1 calc R
C28 C 0.9058(2) 0.4522(4) 1.0171(4) 0.0514(14) Uani 1 1 d .
H28 H 0.8910 0.3981 1.0211 0.062 Uiso 1 1 calc R
C29 C 0.76686(18) 1.0277(3) 1.1693(3) 0.0352(11) Uani 1 1 d .
C30 C 0.8187(3) 0.9977(6) 1.1753(4) 0.072(2) Uani 1 1 d .
H30A H 0.8320 0.9825 1.2362 0.108 Uiso 1 1 calc R
H30B H 0.8380 1.0438 1.1561 0.108 Uiso 1 1 calc R
H30C H 0.8195 0.9476 1.1376 0.108 Uiso 1 1 calc R
C31 C 0.7427(3) 0.9609(4) 1.2197(4) 0.0617(18) Uani 1 1 d .
H31A H 0.7083 0.9742 1.2141 0.092 Uiso 1 1 calc R
H31B H 0.7578 0.9620 1.2817 0.092 Uiso 1 1 calc R
H31C H 0.7465 0.9040 1.1954 0.092 Uiso 1 1 calc R
C32 C 0.7660(3) 1.1124(4) 1.2146(4) 0.072(2) Uani 1 1 d .
H32A H 0.7325 1.1303 1.2124 0.109 Uiso 1 1 calc R
H32B H 0.7828 1.1551 1.1850 0.109 Uiso 1 1 calc R
H32C H 0.7820 1.1069 1.2758 0.109 Uiso 1 1 calc R
S5 S 0.68090(4) 1.21024(7) 0.90501(7) 0.0331(3) Uani 1 1 d .
C33 C 0.68980(15) 1.2224(3) 0.7948(2) 0.0268(8) Uani 1 1 d .
C34 C 0.73300(15) 1.2068(3) 0.7647(3) 0.0242(8) Uani 1 1 d .
C35 C 0.73534(14) 1.2307(3) 0.6783(3) 0.0257(8) Uani 1 1 d .
C36 C 0.69605(16) 1.2694(3) 0.6248(3) 0.0301(9) Uani 1 1 d .
H36 H 0.6985 1.2848 0.5664 0.036 Uiso 1 1 calc R
C37 C 0.65330(16) 1.2860(3) 0.6556(3) 0.0286(9) Uani 1 1 d .
C38 C 0.65061(16) 1.2614(3) 0.7401(3) 0.0306(9) Uani 1 1 d .
H38 H 0.6216 1.2711 0.7618 0.037 Uiso 1 1 calc R
S6 S 0.78267(4) 1.15692(7) 0.83286(7) 0.0297(2) Uani 1 1 d .
C39 C 0.8153(2) 1.2485(4) 0.8788(4) 0.0628(13) Uani 1 1 d .
H39A H 0.8253 1.2826 0.8313 0.075 Uiso 1 1 calc R
H39B H 0.7942 1.2847 0.9082 0.075 Uiso 1 1 calc R
C40 C 0.8584(2) 1.2237(4) 0.9428(4) 0.0628(13) Uani 1 1 d .
C41 C 0.8562(2) 1.1806(4) 1.0209(4) 0.0602(16) Uani 1 1 d .
H41 H 0.8260 1.1625 1.0333 0.072 Uiso 1 1 calc R
C43 C 0.8980(3) 1.1641(4) 1.0805(4) 0.0644(18) Uani 1 1 d .
H43 H 0.8978 1.1354 1.1345 0.077 Uiso 1 1 calc R
C42 C 0.9389(3) 1.1915(5) 1.0565(7) 0.098(3) Uani 1 1 d .
H42 H 0.9680 1.1832 1.0972 0.117 Uiso 1 1 calc R
N3 N 0.9426(3) 1.2297(6) 0.9796(7) 0.117(3) Uani 1 1 d .
C44 C 0.9023(3) 1.2454(5) 0.9265(6) 0.075(2) Uani 1 1 d .
H44 H 0.9039 1.2739 0.8730 0.090 Uiso 1 1 calc R
C45 C 0.61108(19) 1.3293(4) 0.5953(3) 0.0419(12) Uani 1 1 d .
C46 C 0.5992(2) 1.2798(4) 0.5077(4) 0.0580(16) Uani 1 1 d .
H46A H 0.6288 1.2708 0.4842 0.087 Uiso 1 1 calc R
H46B H 0.5763 1.3129 0.4657 0.087 Uiso 1 1 calc R
H46C H 0.5850 1.2244 0.5179 0.087 Uiso 1 1 calc R
C47 C 0.5664(3) 1.3352(7) 0.6347(5) 0.101(4) Uani 1 1 d .
H47A H 0.5545 1.2775 0.6434 0.152 Uiso 1 1 calc R
H47B H 0.5416 1.3672 0.5953 0.152 Uiso 1 1 calc R
H47C H 0.5738 1.3646 0.6914 0.152 Uiso 1 1 calc R
C48 C 0.6274(3) 1.4211(4) 0.5721(4) 0.071(2) Uani 1 1 d .
H48A H 0.6349 1.4554 0.6257 0.106 Uiso 1 1 calc R
H48B H 0.6014 1.4486 0.5311 0.106 Uiso 1 1 calc R
H48C H 0.6562 1.4167 0.5449 0.106 Uiso 1 1 calc R
S7 S 0.78900(4) 1.22728(7) 0.63302(7) 0.0308(2) Uani 1 1 d .
C49 C 0.81477(15) 1.1239(3) 0.6491(3) 0.0249(8) Uani 1 1 d .
C50 C 0.79000(13) 1.0478(3) 0.6236(2) 0.0228(8) Uani 1 1 d .
C51 C 0.81590(15) 0.9702(3) 0.6369(3) 0.0255(9) Uani 1 1 d .
C52 C 0.86557(15) 0.9709(3) 0.6689(3) 0.0271(9) Uani 1 1 d .
H52 H 0.8825 0.9182 0.6765 0.032 Uiso 1 1 calc R
C53 C 0.89059(14) 1.0465(3) 0.6897(3) 0.0261(8) Uani 1 1 d .
C54 C 0.86450(15) 1.1226(3) 0.6816(3) 0.0276(9) Uani 1 1 d .
H54 H 0.8808 1.1749 0.6983 0.033 Uiso 1 1 calc R
S8 S 0.72843(4) 1.04939(8) 0.57368(7) 0.0300(2) Uani 1 1 d .
C55 C 0.73624(18) 1.0388(5) 0.4595(3) 0.0531(15) Uani 1 1 d .
H55A H 0.7587 1.0832 0.4452 0.064 Uiso 1 1 calc R
H55B H 0.7498 0.9819 0.4497 0.064 Uiso 1 1 calc R
C56 C 0.68812(17) 1.0492(4) 0.4031(3) 0.0381(11) Uani 1 1 d .
C57 C 0.6608(2) 0.9787(4) 0.3756(4) 0.0447(12) Uani 1 1 d .
H57 H 0.6739 0.9240 0.3926 0.054 Uiso 1 1 calc R
N4 N 0.61654(18) 0.9822(4) 0.3261(3) 0.0589(14) Uani 1 1 d .
C58 C 0.5988(2) 1.0602(5) 0.3047(4) 0.0603(17) Uani 1 1 d .
H58 H 0.5668 1.0643 0.2731 0.072 Uiso 1 1 calc R
C59 C 0.6230(3) 1.1320(5) 0.3248(4) 0.069(2) Uani 1 1 d .
H59 H 0.6098 1.1854 0.3035 0.083 Uiso 1 1 calc R
C60 C 0.6683(3) 1.1278(4) 0.3777(4) 0.0559(15) Uani 1 1 d .
H60 H 0.6854 1.1788 0.3962 0.067 Uiso 1 1 calc R
C61 C 0.94511(15) 1.0454(3) 0.7280(3) 0.0350(10) Uani 1 1 d .
C62 C 0.9492(3) 1.0305(7) 0.8266(5) 0.098(3) Uani 1 1 d .
H62A H 0.9395 0.9718 0.8370 0.147 Uiso 1 1 calc R
H62B H 0.9281 1.0707 0.8503 0.147 Uiso 1 1 calc R
H62C H 0.9826 1.0396 0.8557 0.147 Uiso 1 1 calc R
C63 C 0.9696(2) 0.9738(7) 0.6897(9) 0.137(5) Uani 1 1 d .
H63A H 1.0046 0.9814 0.7044 0.206 Uiso 1 1 calc R
H63B H 0.9596 0.9735 0.6258 0.206 Uiso 1 1 calc R
H63C H 0.9607 0.9193 0.7137 0.206 Uiso 1 1 calc R
C64 C 0.9683(2) 1.1295(5) 0.7174(6) 0.085(3) Uani 1 1 d .
H64A H 1.0031 1.1252 0.7392 0.127 Uiso 1 1 calc R
H64B H 0.9545 1.1732 0.7509 0.127 Uiso 1 1 calc R
H64C H 0.9627 1.1454 0.6553 0.127 Uiso 1 1 calc R
O1 O 0.93290(16) 0.3394(3) 0.7530(3) 0.0690(12) Uani 1 1 d D
H1 H 0.9181 0.3650 0.7087 0.104 Uiso 1 1 calc R
C65 C 0.9819(2) 0.3629(5) 0.7672(8) 0.110(4) Uani 1 1 d D
H65A H 0.9846 0.4243 0.7567 0.165 Uiso 1 1 calc R
H65B H 0.9984 0.3310 0.7269 0.165 Uiso 1 1 calc R
H65C H 0.9967 0.3497 0.8278 0.165 Uiso 1 1 calc R
O2 O 0.5923(4) 0.0335(7) 0.5666(6) 0.079(3) Uani 0.50 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
N1 Co1 N1 96.4(2) 2_757 .
N1 Co1 N2 172.69(14) 2_757 .
N1 Co1 N2 90.49(14) . .
N1 Co1 N2 90.49(14) 2_757 2_757
N1 Co1 N2 172.70(14) . 2_757
N2 Co1 N2 82.70(19) . 2_757
N1 Co1 Br1 86.01(10) 2_757 2_757
N1 Co1 Br1 87.90(10) . 2_757
N2 Co1 Br1 91.92(10) . 2_757
N2 Co1 Br1 94.94(10) 2_757 2_757
N1 Co1 Br1 87.90(10) 2_757 .
N1 Co1 Br1 86.01(10) . .
N2 Co1 Br1 94.95(10) . .
N2 Co1 Br1 91.92(10) 2_757 .
Br1 Co1 Br1 170.86(4) 2_757 .
C51 S1 C1 108.45(19) . .
C6 C1 C2 121.0(4) . .
C6 C1 S1 114.4(3) . .
C2 C1 S1 124.0(3) . .
C1 C2 C3 117.1(3) . .
C1 C2 S2 120.7(3) . .
C3 C2 S2 122.2(3) . .
C4 C3 C2 121.5(4) . .
C4 C3 S3 114.2(3) . .
C2 C3 S3 123.7(3) . .
C3 C4 C5 121.1(4) . .
C3 C4 H4 119.4 . .
C5 C4 H4 119.4 . .
C6 C5 C4 117.4(4) . .
C6 C5 C13 120.6(4) . .
C4 C5 C13 122.0(4) . .
C1 C6 C5 121.8(4) . .
C1 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C2 S2 C7 100.3(2) . .
C8 C7 S2 108.6(3) . .
C8 C7 H7A 110.0 . .
S2 C7 H7A 110.0 . .
C8 C7 H7B 110.0 . .
S2 C7 H7B 110.0 . .
H7A C7 H7B 108.3 . .
C12 C8 C9 118.5(4) . .
C12 C8 C7 124.0(4) . .
C9 C8 C7 117.5(4) . .
N1 C9 C8 122.8(4) . .
N1 C9 H9 118.6 . .
C8 C9 H9 118.6 . .
C10 N1 C9 117.2(4) . .
C10 N1 Co1 123.6(3) . .
C9 N1 Co1 119.1(3) . .
N1 C10 C11 123.0(4) . .
N1 C10 H10 118.5 . .
C11 C10 H10 118.5 . .
C10 C11 C12 119.7(5) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C8 C12 C11 118.6(4) . .
C8 C12 H12 120.7 . .
C11 C12 H12 120.7 . .
C14 C13 C16 110.4(6) . .
C14 C13 C15 108.3(7) . .
C16 C13 C15 105.9(5) . .
C14 C13 C5 112.5(4) . .
C16 C13 C5 111.6(4) . .
C15 C13 C5 107.8(4) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C17 S3 C3 110.18(19) . .
C22 C17 C18 120.0(4) . .
C22 C17 S3 113.7(3) . .
C18 C17 S3 125.6(3) . .
C19 C18 C17 117.9(3) . .
C19 C18 S4 119.6(3) . .
C17 C18 S4 122.5(3) . .
C18 C19 C20 120.8(4) . .
C18 C19 S5 124.5(3) . .
C20 C19 S5 114.1(3) . .
C21 C20 C19 121.5(4) . .
C21 C20 H20 119.3 . .
C19 C20 H20 119.3 . .
C20 C21 C22 117.4(4) . .
C20 C21 C29 122.6(4) . .
C22 C21 C29 120.0(4) . .
C17 C22 C21 121.6(4) . .
C17 C22 H22 119.2 . .
C21 C22 H22 119.2 . .
C18 S4 C23 100.5(2) . .
C24 C23 S4 114.3(3) 4_657 .
C24 C23 H23A 108.7 4_657 .
S4 C23 H23A 108.7 . .
C24 C23 H23B 108.7 4_657 .
S4 C23 H23B 108.7 . .
H23A C23 H23B 107.6 . .
C25 C24 C28 117.1(5) . .
C25 C24 C23 121.1(4) . 4_647
C28 C24 C23 121.7(5) . 4_647
N2 C25 C24 124.1(4) . .
N2 C25 H25 118.0 . .
C24 C25 H25 118.0 . .
C25 N2 C26 116.4(4) . .
C25 N2 Co1 122.8(3) . .
C26 N2 Co1 118.9(3) . .
N2 C26 C27 122.6(5) . .
N2 C26 H26 118.7 . .
C27 C26 H26 118.7 . .
C28 C27 C26 119.9(5) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C27 C28 C24 119.7(5) . .
C27 C28 H28 120.1 . .
C24 C28 H28 120.1 . .
C32 C29 C30 109.8(5) . .
C32 C29 C31 108.5(5) . .
C30 C29 C31 105.5(5) . .
C32 C29 C21 112.6(4) . .
C30 C29 C21 109.6(4) . .
C31 C29 C21 110.6(4) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C19 S5 C33 108.70(19) . .
C34 C33 C38 120.7(4) . .
C34 C33 S5 125.4(3) . .
C38 C33 S5 113.3(3) . .
C33 C34 C35 117.6(3) . .
C33 C34 S6 121.2(3) . .
C35 C34 S6 121.2(3) . .
C36 C35 C34 121.0(4) . .
C36 C35 S7 114.7(3) . .
C34 C35 S7 123.8(3) . .
C37 C36 C35 121.2(4) . .
C37 C36 H36 119.4 . .
C35 C36 H36 119.4 . .
C38 C37 C36 118.0(4) . .
C38 C37 C45 122.2(4) . .
C36 C37 C45 119.8(4) . .
C37 C38 C33 121.5(4) . .
C37 C38 H38 119.2 . .
C33 C38 H38 119.2 . .
C34 S6 C39 100.5(2) . .
C40 C39 S6 111.2(4) . .
C40 C39 H39A 109.4 . .
S6 C39 H39A 109.4 . .
C40 C39 H39B 109.4 . .
S6 C39 H39B 109.4 . .
H39A C39 H39B 108.0 . .
C44 C40 C41 117.8(6) . .
C44 C40 C39 118.7(7) . .
C41 C40 C39 123.5(7) . .
C43 C41 C40 120.3(7) . .
C43 C41 H41 119.9 . .
C40 C41 H41 119.9 . .
C42 C43 C41 115.2(7) . .
C42 C43 H43 122.4 . .
C41 C43 H43 122.4 . .
N3 C42 C43 126.1(7) . .
N3 C42 H42 117.0 . .
C43 C42 H42 117.0 . .
C44 N3 C42 116.4(8) . .
N3 C44 C40 124.1(8) . .
N3 C44 H44 118.0 . .
C40 C44 H44 118.0 . .
C47 C45 C37 113.4(5) . .
C47 C45 C46 108.8(6) . .
C37 C45 C46 109.6(4) . .
C47 C45 C48 109.9(6) . .
C37 C45 C48 108.5(5) . .
C46 C45 C48 106.5(5) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C45 C47 H47A 109.5 . .
C45 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C45 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C49 S7 C35 109.1(2) . .
C50 C49 C54 120.4(4) . .
C50 C49 S7 124.3(3) . .
C54 C49 S7 115.0(3) . .
C49 C50 C51 118.0(3) . .
C49 C50 S8 120.8(3) . .
C51 C50 S8 121.1(3) . .
C52 C51 C50 120.3(4) . .
C52 C51 S1 115.9(3) . .
C50 C51 S1 123.7(3) . .
C53 C52 C51 121.6(4) . .
C53 C52 H52 119.2 . .
C51 C52 H52 119.2 . .
C52 C53 C54 118.0(4) . .
C52 C53 C61 120.7(4) . .
C54 C53 C61 121.1(4) . .
C53 C54 C49 121.5(4) . .
C53 C54 H54 119.3 . .
C49 C54 H54 119.3 . .
C50 S8 C55 98.3(2) . .
C56 C55 S8 107.7(3) . .
C56 C55 H55A 110.2 . .
S8 C55 H55A 110.2 . .
C56 C55 H55B 110.2 . .
S8 C55 H55B 110.2 . .
H55A C55 H55B 108.5 . .
C57 C56 C60 116.9(5) . .
C57 C56 C55 119.9(5) . .
C60 C56 C55 123.2(6) . .
N4 C57 C56 123.9(5) . .
N4 C57 H57 118.0 . .
C56 C57 H57 118.0 . .
C58 N4 C57 116.5(5) . .
C59 C58 N4 124.2(6) . .
C59 C58 H58 117.9 . .
N4 C58 H58 117.9 . .
C58 C59 C60 118.7(6) . .
C58 C59 H59 120.7 . .
C60 C59 H59 120.7 . .
C56 C60 C59 119.6(6) . .
C56 C60 H60 120.2 . .
C59 C60 H60 120.2 . .
C63 C61 C64 112.1(7) . .
C63 C61 C62 108.9(8) . .
C64 C61 C62 106.7(6) . .
C63 C61 C53 110.7(4) . .
C64 C61 C53 112.0(4) . .
C62 C61 C53 106.2(4) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C61 C63 H63A 109.5 . .
C61 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C61 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
C61 C64 H64A 109.5 . .
C61 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C61 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C65 O1 H1 109.5 . .
O1 C65 H65A 109.5 . .
O1 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
O1 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N1 2.144(4) 2_757
Co1 N1 2.144(4) .
Co1 N2 2.208(4) .
Co1 N2 2.208(4) 2_757
Co1 Br1 2.6673(5) 2_757
Co1 Br1 2.6674(5) .
S1 C51 1.772(4) .
S1 C1 1.787(4) .
C1 C6 1.386(6) .
C1 C2 1.394(6) .
C2 C3 1.407(6) .
C2 S2 1.781(4) .
C3 C4 1.376(6) .
C3 S3 1.781(4) .
C4 C5 1.399(6) .
C4 H4 0.9500 .
C5 C6 1.388(6) .
C5 C13 1.551(6) .
C6 H6 0.9500 .
S2 C7 1.819(5) .
C7 C8 1.514(6) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C12 1.369(7) .
C8 C9 1.391(6) .
C9 N1 1.354(5) .
C9 H9 0.9500 .
N1 C10 1.333(6) .
C10 C11 1.365(7) .
C10 H10 0.9500 .
C11 C12 1.387(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.498(8) .
C13 C16 1.514(8) .
C13 C15 1.547(9) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
S3 C17 1.765(4) .
C17 C22 1.398(6) .
C17 C18 1.415(6) .
C18 C19 1.391(6) .
C18 S4 1.773(4) .
C19 C20 1.409(6) .
C19 S5 1.775(4) .
C20 C21 1.383(6) .
C20 H20 0.9500 .
C21 C22 1.406(6) .
C21 C29 1.540(6) .
C22 H22 0.9500 .
S4 C23 1.826(5) .
C23 C24 1.517(7) 4_657
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 C25 1.376(7) .
C24 C28 1.390(7) .
C24 C23 1.517(7) 4_647
C25 N2 1.338(6) .
C25 H25 0.9500 .
N2 C26 1.346(6) .
C26 C27 1.373(8) .
C26 H26 0.9500 .
C27 C28 1.337(8) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C32 1.500(8) .
C29 C30 1.522(9) .
C29 C31 1.535(8) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
S5 C33 1.780(4) .
C33 C34 1.401(6) .
C33 C38 1.407(6) .
C34 C35 1.402(6) .
C34 S6 1.778(4) .
C35 C36 1.399(6) .
C35 S7 1.778(4) .
C36 C37 1.397(6) .
C36 H36 0.9500 .
C37 C38 1.380(6) .
C37 C45 1.534(6) .
C38 H38 0.9500 .
S6 C39 1.781(6) .
C39 C40 1.477(8) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C44 1.350(11) .
C40 C41 1.397(10) .
C41 C43 1.387(9) .
C41 H41 0.9500 .
C43 C42 1.343(13) .
C43 H43 0.9500 .
C42 N3 1.353(13) .
C42 H42 0.9500 .
N3 C44 1.302(11) .
C44 H44 0.9500 .
C45 C47 1.499(8) .
C45 C46 1.547(8) .
C45 C48 1.568(9) .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
S7 C49 1.772(4) .
C49 C50 1.401(6) .
C49 C54 1.403(6) .
C50 C51 1.412(6) .
C50 S8 1.771(4) .
C51 C52 1.400(6) .
C52 C53 1.386(6) .
C52 H52 0.9500 .
C53 C54 1.393(6) .
C53 C61 1.546(6) .
C54 H54 0.9500 .
S8 C55 1.830(5) .
C55 C56 1.486(7) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.369(8) .
C56 C60 1.379(8) .
C57 N4 1.345(7) .
C57 H57 0.9500 .
N4 C58 1.338(9) .
C58 C59 1.323(10) .
C58 H58 0.9500 .
C59 C60 1.390(9) .
C59 H59 0.9500 .
C60 H60 0.9500 .
C61 C63 1.494(9) .
C61 C64 1.491(8) .
C61 C62 1.531(9) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
O1 C65 1.408(8) .
O1 H1 0.8400 .
C65 H65A 0.9800 .
C65 H65B 0.9800 .
C65 H65C 0.9800 .
