#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:34:07 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/10/7231025.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_7231025
loop_
_publ_author_name
'Thorp-Greenwood, Flora L.'
'Berry, Gilberte Therese'
'Boyadjieva, Sophia S.'
'Oldknow, Samuel'
'Hardie, Michaele J.'
_publ_section_title
;
 2D networks of metallo-capsules and other coordination polymers from a
 hexapodal ligand
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              3960
_journal_paper_doi               10.1039/C8CE00806J
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C120 H86 Br6 Co3 N14 O26'
_chemical_formula_weight         2796.28
_chemical_name_systematic
'hexabromobis{hexakis(isonicotinoyl)cyclotricatechylene}tricobalt(II) dimethylformamide'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
_audit_update_record
;
2018-02-09 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.330(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.9310(11)
_cell_length_b                   20.5186(5)
_cell_length_c                   32.4986(15)
_cell_measurement_reflns_used    46183
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      1.13
_cell_volume                     22318.5(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Diamond Light Source Beamline I19-1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68890
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            79562
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CCP4 7.0.040: AIMLESS, version 0.5.32 : 29/03/17
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    0.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5612
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         21159
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.002
_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          0.2873
_refine_ls_wR_factor_ref         0.3030
_reflns_number_gt                12776
_reflns_number_total             21159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce00806j2.cif
_cod_data_source_block           cobrsqd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7231022--7231030.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7231025
_platon_squeeze_void_probe_radius 1.20
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
Br1 Br -0.295895(18) 0.60594(3) 0.72702(2) 0.0943(2) Uani 1 1 d .
Br2 Br -0.20981(2) 0.81583(4) 0.77607(3) 0.1050(3) Uani 1 1 d .
Br3 Br 0.05814(3) 0.96460(3) 0.72053(3) 0.1056(3) Uani 1 1 d .
Co1 Co -0.253106(17) 0.71114(3) 0.750523(19) 0.0659(2) Uani 1 1 d .
Co2 Co 0.0000 0.96521(3) 0.7500 0.0717(3) Uani 1 2 d S
O1 O -0.07954(7) 0.53680(12) 0.87506(9) 0.0485(6) Uani 1 1 d .
O2 O -0.11966(8) 0.49867(16) 0.90966(9) 0.0614(8) Uani 1 1 d .
O3 O -0.08070(8) 0.40133(13) 0.87566(9) 0.0503(6) Uani 1 1 d .
O4 O -0.08879(10) 0.34595(17) 0.93264(11) 0.0709(8) Uani 1 1 d .
O5 O 0.07156(9) 0.24077(13) 0.88486(10) 0.0589(7) Uani 1 1 d .
O6 O 0.12627(12) 0.17969(16) 0.91560(13) 0.0844(10) Uani 1 1 d .
O7 O 0.13949(9) 0.30412(14) 0.88405(10) 0.0593(7) Uani 1 1 d .
O8 O 0.19863(10) 0.29029(19) 0.93935(12) 0.0815(10) Uani 1 1 d .
O9 O 0.14819(10) 0.61440(13) 0.88416(11) 0.0647(8) Uani 1 1 d .
O10 O 0.16675(13) 0.71204(18) 0.91599(13) 0.0906(12) Uani 1 1 d .
O11 O 0.08096(10) 0.68725(12) 0.87928(10) 0.0590(7) Uani 1 1 d .
O12 O 0.08676(12) 0.75621(15) 0.93551(12) 0.0806(10) Uani 1 1 d .
N1 N -0.20599(10) 0.6547(2) 0.79609(12) 0.0656(10) Uani 1 1 d .
N2 N -0.19921(12) 0.2648(2) 0.79719(13) 0.0695(11) Uani 1 1 d .
N3 N 0.03085(15) 0.03921(16) 0.79756(15) 0.0711(11) Uani 1 1 d .
N4 N 0.22285(11) 0.2305(2) 0.80134(13) 0.0698(11) Uani 1 1 d .
N5 N 0.22791(12) 0.69545(19) 0.79956(13) 0.0687(11) Uani 1 1 d .
N6 N 0.02960(17) 0.89183(18) 0.79897(15) 0.0830(13) Uani 1 1 d .
N7 N -0.1946(3) 0.3551(6) 0.9467(4) 0.1927(18) Uiso 1 1 d D
C1 C 0.01930(10) 0.50297(16) 0.95896(11) 0.0370(7) Uani 1 1 d .
C2 C -0.01428(10) 0.53530(16) 0.93063(13) 0.0412(8) Uani 1 1 d .
H2 H -0.0144 0.5816 0.9296 0.049 Uiso 1 1 calc R
C3 C -0.04720(10) 0.50132(17) 0.90412(12) 0.0436(8) Uani 1 1 d .
C4 C -0.04723(11) 0.43377(18) 0.90500(12) 0.0453(8) Uani 1 1 d .
C5 C -0.01435(11) 0.40113(17) 0.93254(12) 0.0425(8) Uani 1 1 d .
H5 H -0.0143 0.3548 0.9328 0.051 Uiso 1 1 calc R
C6 C 0.01901(10) 0.43474(16) 0.96005(12) 0.0392(8) Uani 1 1 d .
C7 C 0.05431(11) 0.39432(17) 0.99001(12) 0.0412(8) Uani 1 1 d .
H7A H 0.0708 0.4212 1.0154 0.049 Uiso 1 1 calc R
H7B H 0.0442 0.3564 1.0016 0.049 Uiso 1 1 calc R
C8 C 0.07963(11) 0.37093(16) 0.96484(12) 0.0418(8) Uani 1 1 d .
C9 C 0.06745(12) 0.31597(17) 0.93889(14) 0.0487(9) Uani 1 1 d .
H9 H 0.0445 0.2932 0.9390 0.058 Uiso 1 1 calc R
C10 C 0.08752(13) 0.29299(18) 0.91286(14) 0.0520(10) Uani 1 1 d .
C11 C 0.12124(12) 0.32517(19) 0.91321(13) 0.0506(9) Uani 1 1 d .
C12 C 0.13447(11) 0.38063(19) 0.93922(13) 0.0490(9) Uani 1 1 d .
H12 H 0.1576 0.4030 0.9392 0.059 Uiso 1 1 calc R
C13 C 0.11375(11) 0.40334(16) 0.96537(12) 0.0423(8) Uani 1 1 d .
C14 C 0.12967(11) 0.46534(16) 0.99148(13) 0.0436(8) Uani 1 1 d .
H14A H 0.1206 0.4674 1.0168 0.052 Uiso 1 1 calc R
H14B H 0.1592 0.4640 1.0034 0.052 Uiso 1 1 calc R
C15 C 0.11598(11) 0.52538(17) 0.96380(13) 0.0435(8) Uani 1 1 d .
C16 C 0.13764(12) 0.54626(18) 0.93831(14) 0.0501(9) Uani 1 1 d .
H16 H 0.1608 0.5227 0.9396 0.060 Uiso 1 1 calc R
C17 C 0.12643(13) 0.59970(19) 0.91151(15) 0.0558(10) Uani 1 1 d .
C18 C 0.09284(13) 0.63437(18) 0.90875(14) 0.0522(9) Uani 1 1 d .
C19 C 0.07090(11) 0.61541(17) 0.93364(13) 0.0459(9) Uani 1 1 d .
H19 H 0.0479 0.6398 0.9319 0.055 Uiso 1 1 calc R
C20 C 0.08157(10) 0.56157(17) 0.96112(12) 0.0400(8) Uani 1 1 d .
C21 C 0.05522(10) 0.54348(16) 0.98638(12) 0.0386(8) Uani 1 1 d .
H21A H 0.0457 0.5838 0.9962 0.046 Uiso 1 1 calc R
H21B H 0.0711 0.5185 1.0131 0.046 Uiso 1 1 calc R
C22 C -0.11503(12) 0.5324(2) 0.88136(15) 0.0529(10) Uani 1 1 d .
C23 C -0.14569(11) 0.5746(2) 0.85139(13) 0.0547(10) Uani 1 1 d .
C24 C -0.13713(13) 0.6222(2) 0.82489(16) 0.0633(11) Uani 1 1 d .
H24 H -0.1108 0.6270 0.8249 0.076 Uiso 1 1 calc R
C25 C -0.16756(13) 0.6614(2) 0.79899(16) 0.0684(12) Uani 1 1 d .
H25 H -0.1614 0.6948 0.7823 0.082 Uiso 1 1 calc R
C26 C -0.21293(13) 0.6082(3) 0.82159(16) 0.0714(13) Uani 1 1 d .
H26 H -0.2396 0.6023 0.8200 0.086 Uiso 1 1 calc R
C27 C -0.18454(13) 0.5693(2) 0.84916(15) 0.0648(11) Uani 1 1 d .
H27 H -0.1913 0.5383 0.8670 0.078 Uiso 1 1 calc R
C28 C -0.09911(13) 0.3578(2) 0.89385(17) 0.0622(11) Uani 1 1 d .
C29 C -0.13389(14) 0.3268(2) 0.85911(15) 0.0642(12) Uani 1 1 d .
C30 C -0.15308(14) 0.3538(3) 0.81753(16) 0.0709(13) Uani 1 1 d .
H30 H -0.1441 0.3936 0.8095 0.085 Uiso 1 1 calc R
C31 C -0.18497(16) 0.3220(3) 0.78878(17) 0.0797(15) Uani 1 1 d .
H31 H -0.1982 0.3413 0.7607 0.096 Uiso 1 1 calc R
C32 C -0.18068(16) 0.2406(3) 0.83767(16) 0.0751(14) Uani 1 1 d .
H32 H -0.1904 0.2009 0.8450 0.090 Uiso 1 1 calc R
C33 C -0.14799(15) 0.2697(3) 0.86987(16) 0.0713(13) Uani 1 1 d .
H33 H -0.1359 0.2507 0.8983 0.086 Uiso 1 1 calc R
C34 C 0.09323(17) 0.1860(2) 0.88912(17) 0.0681(12) Uani 1 1 d .
C35 C 0.07015(15) 0.1354(2) 0.85710(17) 0.0670(12) Uani 1 1 d .
C36 C 0.03014(16) 0.1408(2) 0.83331(17) 0.0718(13) Uani 1 1 d .
H36 H 0.0155 0.1779 0.8364 0.086 Uiso 1 1 calc R
C37 C 0.01135(17) 0.0906(2) 0.80448(18) 0.0741(13) Uani 1 1 d .
H37 H -0.0167 0.0931 0.7890 0.089 Uiso 1 1 calc R
C38 C 0.06945(19) 0.0356(2) 0.8203(2) 0.0840(16) Uani 1 1 d .
H38 H 0.0836 -0.0008 0.8154 0.101 Uiso 1 1 calc R
C39 C 0.09048(18) 0.0812(2) 0.85060(19) 0.0846(16) Uani 1 1 d .
H39 H 0.1183 0.0759 0.8667 0.101 Uiso 1 1 calc R
C40 C 0.17859(14) 0.2884(2) 0.90110(17) 0.0659(12) Uani 1 1 d .
C41 C 0.19311(15) 0.2666(2) 0.86584(16) 0.0689(13) Uani 1 1 d .
C42 C 0.16768(13) 0.2454(3) 0.82461(16) 0.0689(12) Uani 1 1 d .
H42 H 0.1396 0.2436 0.8175 0.083 Uiso 1 1 calc R
C43 C 0.18434(15) 0.2271(3) 0.79431(17) 0.0771(14) Uani 1 1 d .
H43 H 0.1670 0.2109 0.7666 0.093 Uiso 1 1 calc R
C44 C 0.24740(15) 0.2518(3) 0.84132(17) 0.0829(16) Uani 1 1 d .
H44 H 0.2752 0.2550 0.8469 0.099 Uiso 1 1 calc R
C45 C 0.23356(15) 0.2694(3) 0.87478(18) 0.0817(15) Uani 1 1 d .
H45 H 0.2516 0.2829 0.9029 0.098 Uiso 1 1 calc R
C46 C 0.16770(17) 0.6722(3) 0.89029(19) 0.0773(14) Uani 1 1 d .
C47 C 0.18932(15) 0.6781(2) 0.85886(17) 0.0688(12) Uani 1 1 d .
C48 C 0.19491(15) 0.6260(2) 0.83485(17) 0.0692(12) Uani 1 1 d .
H48 H 0.1855 0.5838 0.8381 0.083 Uiso 1 1 calc R
C49 C 0.21459(15) 0.6368(2) 0.80582(17) 0.0725(13) Uani 1 1 d .
H49 H 0.2188 0.6008 0.7896 0.087 Uiso 1 1 calc R
C50 C 0.22158(18) 0.7451(3) 0.82285(18) 0.0812(15) Uani 1 1 d .
H50 H 0.2306 0.7872 0.8186 0.097 Uiso 1 1 calc R
C51 C 0.20283(18) 0.7386(3) 0.85234(19) 0.0842(16) Uani 1 1 d .
H51 H 0.1991 0.7754 0.8682 0.101 Uiso 1 1 calc R
C52 C 0.07835(17) 0.7461(2) 0.89687(19) 0.0705(13) Uani 1 1 d .
C53 C 0.06286(18) 0.7957(2) 0.86217(17) 0.0729(13) Uani 1 1 d .
C54 C 0.06207(18) 0.7884(2) 0.81951(17) 0.0762(14) Uani 1 1 d .
H54 H 0.0721 0.7499 0.8110 0.091 Uiso 1 1 calc R
C55 C 0.04624(18) 0.8387(2) 0.78933(18) 0.0790(15) Uani 1 1 d .
H55 H 0.0473 0.8350 0.7607 0.095 Uiso 1 1 calc R
C56 C 0.0304(2) 0.8988(2) 0.84020(19) 0.096(2) Uani 1 1 d .
H56 H 0.0192 0.9372 0.8473 0.115 Uiso 1 1 calc R
C57 C 0.0468(2) 0.8526(2) 0.87320(19) 0.0918(18) Uani 1 1 d .
H57 H 0.0471 0.8592 0.9022 0.110 Uiso 1 1 calc R
C58 C -0.1858(5) 0.4122(7) 0.9304(4) 0.1927(18) Uiso 1 1 d .
H58 H -0.1586 0.4228 0.9362 0.231 Uiso 1 1 calc R
C59 C -0.1606(4) 0.3151(6) 0.9752(4) 0.1927(18) Uiso 1 1 d .
H59A H -0.1367 0.3253 0.9686 0.289 Uiso 1 1 calc R
H59B H -0.1671 0.2688 0.9695 0.289 Uiso 1 1 calc R
H59C H -0.1555 0.3248 1.0063 0.289 Uiso 1 1 calc R
C60 C -0.2315(4) 0.3484(7) 0.9624(4) 0.1927(18) Uiso 1 1 d D
H60A H -0.2565 0.3505 0.9367 0.289 Uiso 1 1 calc R
H60B H -0.2308 0.3840 0.9828 0.289 Uiso 1 1 calc R
H60C H -0.2300 0.3065 0.9775 0.289 Uiso 1 1 calc R
O13 O -0.2127(3) 0.4516(4) 0.9077(3) 0.1927(18) Uiso 1 1 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 0.0000 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'
Br Br -0.2901 2.4595 '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 N2 177.67(15) . 4_456
N1 Co1 N5 89.88(13) . 2_556
N2 Co1 N5 88.57(14) 4_456 2_556
N1 Co1 N4 90.36(14) . 3_455
N2 Co1 N4 91.25(14) 4_456 3_455
N5 Co1 N4 177.72(17) 2_556 3_455
N1 Co1 Br1 89.33(12) . .
N2 Co1 Br1 88.97(13) 4_456 .
N5 Co1 Br1 91.16(12) 2_556 .
N4 Co1 Br1 91.11(13) 3_455 .
N1 Co1 Br2 89.74(12) . .
N2 Co1 Br2 91.99(13) 4_456 .
N5 Co1 Br2 89.86(12) 2_556 .
N4 Co1 Br2 87.88(13) 3_455 .
Br1 Co1 Br2 178.62(3) . .
N3 Co2 N3 90.8(2) 2_566 1_565
N3 Co2 N6 88.62(17) 2_566 2_556
N3 Co2 N6 177.99(17) 1_565 2_556
N3 Co2 N6 177.99(17) 2_566 .
N3 Co2 N6 88.62(17) 1_565 .
N6 Co2 N6 92.0(2) 2_556 .
N3 Co2 Br3 89.71(13) 2_566 2_556
N3 Co2 Br3 90.68(13) 1_565 2_556
N6 Co2 Br3 91.24(14) 2_556 2_556
N6 Co2 Br3 88.37(14) . 2_556
N3 Co2 Br3 90.68(13) 2_566 .
N3 Co2 Br3 89.71(13) 1_565 .
N6 Co2 Br3 88.37(14) 2_556 .
N6 Co2 Br3 91.25(14) . .
Br3 Co2 Br3 179.44(4) 2_556 .
C22 O1 C3 117.0(3) . .
C28 O3 C4 116.5(3) . .
C34 O5 C10 119.5(4) . .
C40 O7 C11 118.0(3) . .
C46 O9 C17 118.0(3) . .
C52 O11 C18 116.8(3) . .
C26 N1 C25 116.2(4) . .
C26 N1 Co1 122.2(3) . .
C25 N1 Co1 121.5(3) . .
C32 N2 C31 115.7(4) . .
C32 N2 Co1 120.1(3) . 4_446
C31 N2 Co1 124.2(3) . 4_446
C38 N3 C37 117.5(4) . .
C38 N3 Co2 121.6(3) . 1_545
C37 N3 Co2 120.8(4) . 1_545
C43 N4 C44 117.4(4) . .
C43 N4 Co1 122.9(3) . 3_545
C44 N4 Co1 119.5(3) . 3_545
C50 N5 C49 117.1(4) . .
C50 N5 Co1 121.2(3) . 2_556
C49 N5 Co1 121.4(3) . 2_556
C55 N6 C56 118.4(4) . .
C55 N6 Co2 122.5(3) . .
C56 N6 Co2 119.1(3) . .
C58 N7 C59 117.6(12) . .
C58 N7 C60 122.3(12) . .
C59 N7 C60 110.1(10) . .
C2 C1 C6 118.7(3) . .
C2 C1 C21 118.3(3) . .
C6 C1 C21 122.9(3) . .
C3 C2 C1 121.0(3) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C2 C3 C4 120.1(3) . .
C2 C3 O1 118.1(3) . .
C4 C3 O1 121.7(3) . .
C5 C4 C3 119.7(3) . .
C5 C4 O3 122.3(3) . .
C3 C4 O3 117.9(3) . .
C4 C5 C6 121.0(3) . .
C4 C5 H5 119.5 . .
C6 C5 H5 119.5 . .
C5 C6 C1 119.5(3) . .
C5 C6 C7 117.5(3) . .
C1 C6 C7 123.0(3) . .
C8 C7 C6 110.6(3) . .
C8 C7 H7A 109.5 . .
C6 C7 H7A 109.5 . .
C8 C7 H7B 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 108.1 . .
C9 C8 C13 118.7(3) . .
C9 C8 C7 118.2(3) . .
C13 C8 C7 123.1(3) . .
C10 C9 C8 122.3(4) . .
C10 C9 H9 118.9 . .
C8 C9 H9 118.9 . .
C11 C10 C9 119.1(4) . .
C11 C10 O5 121.9(3) . .
C9 C10 O5 118.9(4) . .
C10 C11 C12 120.1(3) . .
C10 C11 O7 118.3(4) . .
C12 C11 O7 121.4(4) . .
C11 C12 C13 120.1(4) . .
C11 C12 H12 120.0 . .
C13 C12 H12 120.0 . .
C8 C13 C12 119.7(3) . .
C8 C13 C14 123.9(3) . .
C12 C13 C14 116.3(3) . .
C15 C14 C13 112.2(3) . .
C15 C14 H14A 109.2 . .
C13 C14 H14A 109.2 . .
C15 C14 H14B 109.2 . .
C13 C14 H14B 109.2 . .
H14A C14 H14B 107.9 . .
C16 C15 C20 117.7(3) . .
C16 C15 C14 118.5(3) . .
C20 C15 C14 123.8(3) . .
C17 C16 C15 121.8(3) . .
C17 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C16 C17 C18 120.3(3) . .
C16 C17 O9 118.0(4) . .
C18 C17 O9 121.4(4) . .
C19 C18 C17 119.5(4) . .
C19 C18 O11 121.4(4) . .
C17 C18 O11 119.0(3) . .
C18 C19 C20 121.5(3) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C19 C20 C15 119.2(3) . .
C19 C20 C21 117.8(3) . .
C15 C20 C21 123.0(3) . .
C20 C21 C1 112.5(3) . .
C20 C21 H21A 109.1 . .
C1 C21 H21A 109.1 . .
C20 C21 H21B 109.1 . .
C1 C21 H21B 109.1 . .
H21A C21 H21B 107.8 . .
O2 C22 O1 123.1(4) . .
O2 C22 C23 124.6(4) . .
O1 C22 C23 112.3(3) . .
C27 C23 C24 117.8(4) . .
C27 C23 C22 119.5(4) . .
C24 C23 C22 122.7(3) . .
C25 C24 C23 118.6(4) . .
C25 C24 H24 120.7 . .
C23 C24 H24 120.7 . .
N1 C25 C24 123.2(4) . .
N1 C25 H25 118.4 . .
C24 C25 H25 118.4 . .
N1 C26 C27 124.4(4) . .
N1 C26 H26 117.8 . .
C27 C26 H26 117.8 . .
C26 C27 C23 119.8(4) . .
C26 C27 H27 120.1 . .
C23 C27 H27 120.1 . .
O4 C28 O3 125.0(4) . .
O4 C28 C29 124.2(4) . .
O3 C28 C29 110.8(4) . .
C33 C29 C30 119.3(4) . .
C33 C29 C28 117.3(4) . .
C30 C29 C28 123.4(4) . .
C31 C30 C29 118.3(4) . .
C31 C30 H30 120.8 . .
C29 C30 H30 120.8 . .
N2 C31 C30 124.7(5) . .
N2 C31 H31 117.7 . .
C30 C31 H31 117.7 . .
N2 C32 C33 124.3(4) . .
N2 C32 H32 117.8 . .
C33 C32 H32 117.8 . .
C29 C33 C32 117.6(5) . .
C29 C33 H33 121.2 . .
C32 C33 H33 121.2 . .
O6 C34 O5 123.5(4) . .
O6 C34 C35 125.6(4) . .
O5 C34 C35 110.9(4) . .
C36 C35 C39 118.9(5) . .
C36 C35 C34 122.8(4) . .
C39 C35 C34 118.3(5) . .
C35 C36 C37 118.3(4) . .
C35 C36 H36 120.9 . .
C37 C36 H36 120.9 . .
N3 C37 C36 123.0(5) . .
N3 C37 H37 118.5 . .
C36 C37 H37 118.5 . .
N3 C38 C39 124.0(4) . .
N3 C38 H38 118.0 . .
C39 C38 H38 118.0 . .
C38 C39 C35 118.3(5) . .
C38 C39 H39 120.9 . .
C35 C39 H39 120.9 . .
O8 C40 O7 124.5(4) . .
O8 C40 C41 124.4(4) . .
O7 C40 C41 111.1(4) . .
C45 C41 C42 119.4(4) . .
C45 C41 C40 117.6(5) . .
C42 C41 C40 123.0(4) . .
C43 C42 C41 118.1(4) . .
C43 C42 H42 121.0 . .
C41 C42 H42 121.0 . .
N4 C43 C42 124.2(5) . .
N4 C43 H43 117.9 . .
C42 C43 H43 117.9 . .
N4 C44 C45 122.6(5) . .
N4 C44 H44 118.7 . .
C45 C44 H44 118.7 . .
C41 C45 C44 118.2(5) . .
C41 C45 H45 120.9 . .
C44 C45 H45 120.9 . .
O10 C46 O9 124.4(4) . .
O10 C46 C47 125.7(5) . .
O9 C46 C47 109.9(4) . .
C51 C47 C48 118.6(4) . .
C51 C47 C46 118.5(5) . .
C48 C47 C46 122.8(4) . .
C47 C48 C49 118.4(4) . .
C47 C48 H48 120.8 . .
C49 C48 H48 120.8 . .
N5 C49 C48 123.1(4) . .
N5 C49 H49 118.5 . .
C48 C49 H49 118.5 . .
N5 C50 C51 123.6(4) . .
N5 C50 H50 118.2 . .
C51 C50 H50 118.2 . .
C50 C51 C47 119.2(5) . .
C50 C51 H51 120.4 . .
C47 C51 H51 120.4 . .
O12 C52 O11 124.6(4) . .
O12 C52 C53 124.4(4) . .
O11 C52 C53 111.0(4) . .
C54 C53 C57 119.0(5) . .
C54 C53 C52 123.9(4) . .
C57 C53 C52 117.1(5) . .
C53 C54 C55 118.6(4) . .
C53 C54 H54 120.7 . .
C55 C54 H54 120.7 . .
N6 C55 C54 122.9(5) . .
N6 C55 H55 118.6 . .
C54 C55 H55 118.6 . .
N6 C56 C57 123.2(5) . .
N6 C56 H56 118.4 . .
C57 C56 H56 118.4 . .
C56 C57 C53 117.9(5) . .
C56 C57 H57 121.1 . .
C53 C57 H57 121.1 . .
O13 C58 N7 122.4(14) . .
O13 C58 H58 118.8 . .
N7 C58 H58 118.8 . .
N7 C59 H59A 109.5 . .
N7 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
N7 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
N7 C60 H60A 109.5 . .
N7 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
N7 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Co1 2.5984(10) .
Br2 Co1 2.6045(11) .
Br3 Co2 2.5955(8) .
Co1 N1 2.140(4) .
Co1 N2 2.149(4) 4_456
Co1 N5 2.155(3) 2_556
Co1 N4 2.161(4) 3_455
Co2 N3 2.163(4) 2_566
Co2 N3 2.163(4) 1_565
Co2 N6 2.168(4) 2_556
Co2 N6 2.168(4) .
Co2 Br3 2.5955(8) 2_556
O1 C22 1.366(5) .
O1 C3 1.405(4) .
O2 C22 1.210(5) .
O3 C28 1.366(5) .
O3 C4 1.402(4) .
O4 C28 1.203(5) .
O5 C34 1.345(5) .
O5 C10 1.388(5) .
O6 C34 1.193(6) .
O7 C40 1.348(5) .
O7 C11 1.402(5) .
O8 C40 1.189(5) .
O9 C46 1.354(6) .
O9 C17 1.413(5) .
O10 C46 1.178(6) .
O11 C52 1.354(6) .
O11 C18 1.407(5) .
O12 C52 1.198(6) .
N1 C26 1.345(6) .
N1 C25 1.356(5) .
N2 C32 1.335(6) .
N2 C31 1.348(6) .
N2 Co1 2.149(4) 4_446
N3 C38 1.315(7) .
N3 C37 1.329(6) .
N3 Co2 2.163(4) 1_545
N4 C43 1.320(6) .
N4 C44 1.350(7) .
N4 Co1 2.161(4) 3_545
N5 C50 1.337(6) .
N5 C49 1.338(6) .
N5 Co1 2.155(3) 2_556
N6 C55 1.334(6) .
N6 C56 1.338(7) .
N7 C58 1.369(15) .
N7 C59 1.483(15) .
N7 C60 1.594(15) .
C1 C2 1.391(5) .
C1 C6 1.401(5) .
C1 C21 1.521(5) .
C2 C3 1.373(5) .
C2 H2 0.9500 .
C3 C4 1.386(5) .
C4 C5 1.370(5) .
C5 C6 1.390(5) .
C5 H5 0.9500 .
C6 C7 1.532(5) .
C7 C8 1.506(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.381(5) .
C8 C13 1.389(5) .
C9 C10 1.379(5) .
C9 H9 0.9500 .
C10 C11 1.376(6) .
C11 C12 1.394(6) .
C12 C13 1.398(5) .
C12 H12 0.9500 .
C13 C14 1.521(5) .
C14 C15 1.499(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.395(5) .
C15 C20 1.417(5) .
C16 C17 1.367(6) .
C16 H16 0.9500 .
C17 C18 1.376(6) .
C18 C19 1.375(5) .
C19 C20 1.384(5) .
C19 H19 0.9500 .
C20 C21 1.508(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.460(6) .
C23 C27 1.376(6) .
C23 C24 1.407(6) .
C24 C25 1.372(6) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.347(6) .
C26 H26 0.9500 .
C27 H27 0.9500 .
C28 C29 1.488(6) .
C29 C33 1.371(6) .
C29 C30 1.389(7) .
C30 C31 1.354(7) .
C30 H30 0.9500 .
C31 H31 0.9500 .
C32 C33 1.392(7) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C34 C35 1.490(7) .
C35 C36 1.367(7) .
C35 C39 1.387(6) .
C36 C37 1.391(7) .
C36 H36 0.9500 .
C37 H37 0.9500 .
C38 C39 1.369(8) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.490(6) .
C41 C45 1.376(7) .
C41 C42 1.389(7) .
C42 C43 1.378(6) .
C42 H42 0.9500 .
C43 H43 0.9500 .
C44 C45 1.398(7) .
C44 H44 0.9500 .
C45 H45 0.9500 .
C46 C47 1.496(7) .
C47 C51 1.378(7) .
C47 C48 1.380(7) .
C48 C49 1.387(6) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 C51 1.364(7) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C52 C53 1.470(7) .
C53 C54 1.384(7) .
C53 C57 1.405(7) .
C54 C55 1.395(7) .
C54 H54 0.9500 .
C55 H55 0.9500 .
C56 C57 1.393(8) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 O13 1.270(14) .
C58 H58 0.9500 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 0.000 -0.007 12889 3133 ' '
