#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/08/2230834.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2230834
loop_
_publ_author_name
'Hoffert, Wesley A.'
'Shores, Matthew P.'
_publ_section_title
;
 Crystallographic coincidence of two bridging species in a dinuclear
 CoIII ethynylbenzene complex
;
_journal_coeditor_code           QM2008
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m853
_journal_page_last               m854
_journal_paper_doi               10.1107/S1600536811019969
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
;
[Co2 (C12 H4) Cl2 (C10 H24 N4)2]0.88 [Co2 (C10 H3 Br) Cl2 (C10 H24 N4)2]0.12,
(C24 H20 B)2, 4C3 H6 O
;
_chemical_formula_moiety
'C31.75 H51.88 Br0.12 Cl2 Co2 N8 2+, 2(C24 H20 B -), 4(C3 H6 O)'
_chemical_formula_sum            'C91.75 H115.88 B2 Br0.12 Cl2 Co2 N8 O4'
_chemical_formula_weight         1614.61
_chemical_name_systematic
;
trans,trans-[μ-(m-phenylene)bis(ethyne-1,2-
diyl)]bis[chlorido(1,4,8,11-tetraazacyclotetradecane)cobalt(III)]--
trans,trans-[μ-(5-bromo-m-phenylene)bis(ethyne-1,2-
diyl)]bis[chlorido(1,4,8,11-tetraazacyclotetradecane)cobalt(III)]--
tetraphenylborate--acetone (0.88/0.12/2/4)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.6090(10)
_cell_angle_beta                 96.8640(10)
_cell_angle_gamma                104.3230(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1434(4)
_cell_length_b                   17.1412(7)
_cell_length_c                   25.5250(11)
_cell_measurement_reflns_used    9660
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      33.09
_cell_measurement_theta_min      2.14
_cell_volume                     4256.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            40567
_diffrn_reflns_theta_full        30.50
_diffrn_reflns_theta_max         30.50
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  0.8496
_exptl_absorpt_correction_T_min  0.7292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1711.8
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         25801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0368
_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)+(0.0448P)²+1.6289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                20379
_reflns_number_total             25801
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qm2008.cif
_cod_data_source_block           I
_cod_database_code               2230834
_cod_database_fobs_code          2230834
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.569900(17) 0.158047(10) 0.401709(7) 0.01310(4) Uani d . 1 1 A .
Co Co2 0.839505(18) 0.470946(10) 0.098236(7) 0.01540(4) Uani d . 1 1 A .
Cl Cl1 0.42722(3) 0.056323(18) 0.439190(13) 0.01862(6) Uani d . 1 1 . .
Cl Cl2 0.78675(3) 0.45872(2) 0.006915(13) 0.02340(7) Uani d . 1 1 . .
N N1 0.72417(11) 0.10677(6) 0.41499(4) 0.0158(2) Uani d . 1 1 . .
H H1 0.7961 0.1377 0.3995 0.019 Uiso calc R 1 1 . .
N N2 0.50440(11) 0.10322(7) 0.33001(4) 0.0173(2) Uani d . 1 1 . .
H H2 0.5574 0.1342 0.3074 0.021 Uiso calc R 1 1 . .
N N3 0.63209(11) 0.21325(6) 0.47314(4) 0.0163(2) Uani d . 1 1 . .
H H3 0.5739 0.1843 0.4950 0.020 Uiso calc R 1 1 . .
N N4 0.41663(11) 0.20999(7) 0.38934(4) 0.0170(2) Uani d . 1 1 . .
H H4 0.3477 0.1818 0.4074 0.020 Uiso calc R 1 1 . .
N N5 1.03433(12) 0.51527(7) 0.09070(5) 0.0187(2) Uani d . 1 1 . .
H H5 1.0394 0.5099 0.0546 0.022 Uiso calc R 1 1 . .
N N6 0.85298(12) 0.35773(7) 0.09466(5) 0.0208(2) Uani d . 1 1 . .
H H6 0.8449 0.3419 0.0588 0.025 Uiso calc R 1 1 . .
N N7 0.64379(12) 0.42663(7) 0.10699(5) 0.0215(2) Uani d . 1 1 . .
H H7 0.6393 0.4324 0.1431 0.026 Uiso calc R 1 1 . .
N N8 0.82626(12) 0.58398(7) 0.10179(5) 0.0202(2) Uani d . 1 1 . .
H H8 0.8332 0.5997 0.1376 0.024 Uiso calc R 1 1 . .
B B1 1.27714(15) 0.10990(8) 0.14789(6) 0.0172(3) Uani d . 1 1 . .
B B2 0.21036(15) 0.23378(8) 0.57547(6) 0.0156(3) Uani d . 1 1 . .
O O1 0.87863(16) 0.68935(8) 0.19688(5) 0.0460(3) Uani d . 1 1 . .
O O2 0.54710(14) 0.43689(8) 0.21263(5) 0.0436(3) Uani d . 1 1 . .
O O3 0.86420(18) 0.24635(10) 0.00500(7) 0.0645(5) Uani d . 1 1 . .
O O4 1.3523(2) 0.69047(12) 0.18809(10) 0.1043(8) Uani d . 1 1 . .
C C1 1.3457(4) 0.50591(15) 0.40696(12) 0.0352(6) Uani d P 0.8771(17) 1 A 1
H H1A 1.4333 0.5262 0.4274 0.042 Uiso calc PR 0.8771(17) 1 A 1
C C2 1.2357(3) 0.48043(18) 0.38132(13) 0.0226(6) Uani d P 0.8771(17) 1 A 1
C C3 1.10471(13) 0.44906(7) 0.35041(5) 0.0168(2) Uani d . 1 1 . .
C C4 1.00746(13) 0.38761(7) 0.36879(5) 0.0166(2) Uani d . 1 1 A .
H H4A 1.0280 0.3676 0.4021 0.020 Uiso calc R 1 1 . .
C C5 0.87944(13) 0.35534(7) 0.33824(5) 0.0156(2) Uani d . 1 1 . .
C C6 0.85153(13) 0.38488(7) 0.28917(5) 0.0162(2) Uani d . 1 1 A .
H H6A 0.7653 0.3627 0.2681 0.019 Uiso calc R 1 1 . .
C C7 0.94862(13) 0.44665(7) 0.27051(5) 0.0156(2) Uani d . 1 1 . .
C C8 1.07510(13) 0.47938(7) 0.30170(5) 0.0169(2) Uani d . 1 1 A .
H H8A 1.1409 0.5222 0.2898 0.020 Uiso calc R 1 1 . .
C C9 0.77736(14) 0.29242(8) 0.35681(5) 0.0176(2) Uani d . 1 1 A .
C C10 0.69030(13) 0.24154(8) 0.37286(5) 0.0174(2) Uani d . 1 1 . .
C C11 0.91742(14) 0.47036(8) 0.21806(5) 0.0188(3) Uani d . 1 1 A .
C C12 0.88563(13) 0.47697(8) 0.17195(5) 0.0181(2) Uani d . 1 1 . .
C C13 0.65879(16) 0.01084(9) 0.33459(6) 0.0256(3) Uani d . 1 1 . .
H H13A 0.6640 -0.0434 0.3214 0.031 Uiso calc R 1 1 . .
H H13B 0.7231 0.0513 0.3171 0.031 Uiso calc R 1 1 . .
C C14 0.51399(15) 0.01905(8) 0.31905(6) 0.0237(3) Uani d . 1 1 . .
H H14A 0.4855 0.0027 0.2808 0.028 Uiso calc R 1 1 . .
H H14B 0.4503 -0.0177 0.3390 0.028 Uiso calc R 1 1 . .
C C15 0.36217(14) 0.11045(9) 0.31500(6) 0.0217(3) Uani d . 1 1 . .
H H15A 0.2968 0.0710 0.3328 0.026 Uiso calc R 1 1 . .
H H15B 0.3354 0.1000 0.2762 0.026 Uiso calc R 1 1 . .
C C16 0.36136(15) 0.19552(9) 0.33246(6) 0.0223(3) Uani d . 1 1 . .
H H16A 0.4190 0.2345 0.3118 0.027 Uiso calc R 1 1 . .
H H16B 0.2666 0.2022 0.3268 0.027 Uiso calc R 1 1 . .
C C17 0.44139(14) 0.29657(8) 0.40764(6) 0.0209(3) Uani d . 1 1 . .
H H17A 0.3556 0.3139 0.3992 0.025 Uiso calc R 1 1 . .
H H17B 0.5119 0.3294 0.3884 0.025 Uiso calc R 1 1 . .
C C18 0.48881(14) 0.31183(8) 0.46657(6) 0.0214(3) Uani d . 1 1 . .
H H18A 0.4215 0.2755 0.4854 0.026 Uiso calc R 1 1 . .
H H18B 0.4899 0.3681 0.4777 0.026 Uiso calc R 1 1 . .
C C19 0.63025(14) 0.29889(8) 0.48330(6) 0.0212(3) Uani d . 1 1 . .
H H19A 0.6977 0.3335 0.4636 0.025 Uiso calc R 1 1 . .
H H19B 0.6581 0.3153 0.5215 0.025 Uiso calc R 1 1 . .
C C20 0.77018(14) 0.20181(8) 0.49135(6) 0.0209(3) Uani d . 1 1 . .
H H20A 0.7900 0.2099 0.5304 0.025 Uiso calc R 1 1 . .
H H20B 0.8415 0.2413 0.4762 0.025 Uiso calc R 1 1 . .
C C21 0.76967(14) 0.11677(8) 0.47297(5) 0.0195(3) Uani d . 1 1 . .
H H21A 0.8628 0.1082 0.4807 0.023 Uiso calc R 1 1 . .
H H21B 0.7059 0.0772 0.4912 0.023 Uiso calc R 1 1 . .
C C22 0.70448(14) 0.02212(8) 0.39365(6) 0.0208(3) Uani d . 1 1 . .
H H22A 0.6348 -0.0139 0.4117 0.025 Uiso calc R 1 1 . .
H H22B 0.7919 0.0063 0.4014 0.025 Uiso calc R 1 1 . .
C C23 0.95084(16) 0.63438(9) 0.08301(6) 0.0252(3) Uani d . 1 1 . .
H H23A 0.9649 0.6918 0.0954 0.030 Uiso calc R 1 1 . .
H H23B 0.9407 0.6298 0.0439 0.030 Uiso calc R 1 1 . .
C C24 1.07054(15) 0.60369(8) 0.10543(6) 0.0243(3) Uani d . 1 1 . .
H H24A 1.1543 0.6309 0.0906 0.029 Uiso calc R 1 1 . .
H H24B 1.0879 0.6144 0.1444 0.029 Uiso calc R 1 1 . .
C C25 1.13921(14) 0.47734(9) 0.11654(6) 0.0240(3) Uani d . 1 1 . .
H H25A 1.1435 0.4848 0.1555 0.029 Uiso calc R 1 1 . .
H H25B 1.2304 0.5044 0.1071 0.029 Uiso calc R 1 1 . .
C C26 1.10616(16) 0.38797(10) 0.09968(6) 0.0276(3) Uani d . 1 1 . .
H H26A 1.0930 0.3809 0.0605 0.033 Uiso calc R 1 1 . .
H H26B 1.1857 0.3671 0.1127 0.033 Uiso calc R 1 1 . .
C C27 0.97936(16) 0.33818(9) 0.11963(6) 0.0259(3) Uani d . 1 1 . .
H H27A 0.9723 0.2801 0.1118 0.031 Uiso calc R 1 1 . .
H H27B 0.9880 0.3487 0.1585 0.031 Uiso calc R 1 1 . .
C C28 0.72867(16) 0.30731(9) 0.11401(7) 0.0278(3) Uani d . 1 1 . .
H H28A 0.7401 0.3118 0.1532 0.033 Uiso calc R 1 1 . .
H H28B 0.7140 0.2499 0.1015 0.033 Uiso calc R 1 1 . .
C C29 0.60835(16) 0.33832(9) 0.09228(7) 0.0279(3) Uani d . 1 1 . .
H H29A 0.5899 0.3277 0.0533 0.034 Uiso calc R 1 1 . .
H H29B 0.5252 0.3109 0.1074 0.034 Uiso calc R 1 1 . .
C C30 0.53936(15) 0.46438(10) 0.08077(7) 0.0294(3) Uani d . 1 1 . .
H H30A 0.4482 0.4378 0.0904 0.035 Uiso calc R 1 1 . .
H H30B 0.5348 0.4559 0.0419 0.035 Uiso calc R 1 1 . .
C C31 0.57201(17) 0.55400(11) 0.09648(7) 0.0325(4) Uani d . 1 1 . .
H H31A 0.5845 0.5623 0.1356 0.039 Uiso calc R 1 1 . .
H H31B 0.4927 0.5746 0.0827 0.039 Uiso calc R 1 1 . .
C C32 0.69956(16) 0.60282(10) 0.07628(7) 0.0291(3) Uani d . 1 1 . .
H H32A 0.6911 0.5912 0.0375 0.035 Uiso calc R 1 1 . .
H H32B 0.7067 0.6611 0.0834 0.035 Uiso calc R 1 1 . .
C C33 1.16400(14) 0.02199(8) 0.13641(6) 0.0193(3) Uani d . 1 1 . .
C C34 1.15249(15) -0.03715(8) 0.17315(6) 0.0235(3) Uani d . 1 1 . .
H H34 1.2184 -0.0278 0.2040 0.028 Uiso calc R 1 1 . .
C C35 1.04886(17) -0.10891(9) 0.16644(7) 0.0295(3) Uani d . 1 1 . .
H H35 1.0451 -0.1471 0.1924 0.035 Uiso calc R 1 1 . .
C C36 0.95161(17) -0.12430(9) 0.12182(8) 0.0351(4) Uani d . 1 1 . .
H H36 0.8801 -0.1728 0.1170 0.042 Uiso calc R 1 1 . .
C C37 0.95980(18) -0.06811(10) 0.08420(8) 0.0368(4) Uani d . 1 1 . .
H H37 0.8941 -0.0782 0.0533 0.044 Uiso calc R 1 1 . .
C C38 1.06453(16) 0.00323(9) 0.09168(7) 0.0277(3) Uani d . 1 1 . .
H H38 1.0684 0.0407 0.0652 0.033 Uiso calc R 1 1 . .
C C39 1.21641(13) 0.16870(8) 0.18652(5) 0.0183(2) Uani d . 1 1 . .
C C40 1.10744(14) 0.13930(8) 0.21550(6) 0.0214(3) Uani d . 1 1 . .
H H40 1.0669 0.0828 0.2130 0.026 Uiso calc R 1 1 . .
C C41 1.05613(15) 0.18934(9) 0.24777(6) 0.0252(3) Uani d . 1 1 . .
H H41 0.9828 0.1665 0.2668 0.030 Uiso calc R 1 1 . .
C C42 1.11142(15) 0.27216(9) 0.25222(6) 0.0261(3) Uani d . 1 1 . .
H H42 1.0766 0.3065 0.2740 0.031 Uiso calc R 1 1 . .
C C43 1.21814(16) 0.30364(9) 0.22429(6) 0.0258(3) Uani d . 1 1 . .
H H43 1.2568 0.3604 0.2267 0.031 Uiso calc R 1 1 . .
C C44 1.26997(15) 0.25332(8) 0.19253(6) 0.0221(3) Uani d . 1 1 . .
H H44 1.3443 0.2769 0.1742 0.027 Uiso calc R 1 1 . .
C C45 1.42846(14) 0.09960(8) 0.17397(5) 0.0181(2) Uani d . 1 1 . .
C C46 1.52986(14) 0.16203(8) 0.20381(6) 0.0206(3) Uani d . 1 1 . .
H H46 1.5058 0.2097 0.2150 0.025 Uiso calc R 1 1 . .
C C47 1.66472(15) 0.15672(9) 0.21771(6) 0.0264(3) Uani d . 1 1 . .
H H47 1.7301 0.2003 0.2380 0.032 Uiso calc R 1 1 . .
C C48 1.70339(16) 0.08796(10) 0.20199(7) 0.0312(3) Uani d . 1 1 . .
H H48 1.7954 0.0845 0.2107 0.037 Uiso calc R 1 1 . .
C C49 1.60600(16) 0.02451(10) 0.17341(7) 0.0311(3) Uani d . 1 1 . .
H H49 1.6307 -0.0232 0.1628 0.037 Uiso calc R 1 1 . .
C C50 1.47178(15) 0.03053(8) 0.16026(6) 0.0245(3) Uani d . 1 1 . .
H H50 1.4064 -0.0142 0.1411 0.029 Uiso calc R 1 1 . .
C C51 1.30157(14) 0.15000(7) 0.09106(5) 0.0183(2) Uani d . 1 1 . .
C C52 1.22093(15) 0.19872(8) 0.06825(6) 0.0237(3) Uani d . 1 1 . .
H H52 1.1524 0.2111 0.0871 0.028 Uiso calc R 1 1 . .
C C53 1.23718(17) 0.22961(9) 0.01927(6) 0.0293(3) Uani d . 1 1 . .
H H53 1.1803 0.2624 0.0054 0.035 Uiso calc R 1 1 . .
C C54 1.33574(17) 0.21279(9) -0.00925(6) 0.0290(3) Uani d . 1 1 . .
H H54 1.3480 0.2342 -0.0425 0.035 Uiso calc R 1 1 . .
C C55 1.41599(17) 0.16437(10) 0.01146(6) 0.0302(3) Uani d . 1 1 . .
H H55 1.4832 0.1517 -0.0079 0.036 Uiso calc R 1 1 . .
C C56 1.39934(15) 0.13410(9) 0.06036(6) 0.0249(3) Uani d . 1 1 . .
H H56 1.4565 0.1012 0.0737 0.030 Uiso calc R 1 1 . .
C C57 0.12531(13) 0.17868(7) 0.61823(5) 0.0161(2) Uani d . 1 1 . .
C C58 0.18508(15) 0.16756(9) 0.66888(6) 0.0217(3) Uani d . 1 1 . .
H H58 0.2798 0.1926 0.6794 0.026 Uiso calc R 1 1 . .
C C59 0.11139(17) 0.12135(9) 0.70445(6) 0.0276(3) Uani d . 1 1 . .
H H59 0.1564 0.1156 0.7384 0.033 Uiso calc R 1 1 . .
C C60 -0.02683(16) 0.08372(9) 0.69081(6) 0.0265(3) Uani d . 1 1 . .
H H60 -0.0769 0.0519 0.7149 0.032 Uiso calc R 1 1 . .
C C61 -0.09077(15) 0.09338(8) 0.64126(6) 0.0225(3) Uani d . 1 1 . .
H H61 -0.1857 0.0685 0.6312 0.027 Uiso calc R 1 1 . .
C C62 -0.01504(14) 0.13983(8) 0.60623(6) 0.0193(3) Uani d . 1 1 . .
H H62 -0.0609 0.1455 0.5725 0.023 Uiso calc R 1 1 . .
C C63 0.15508(12) 0.19151(7) 0.51470(5) 0.0147(2) Uani d . 1 1 . .
C C64 0.13326(13) 0.10780(7) 0.50289(5) 0.0164(2) Uani d . 1 1 . .
H H64 0.1457 0.0752 0.5312 0.020 Uiso calc R 1 1 . .
C C65 0.09449(13) 0.07054(8) 0.45201(6) 0.0189(3) Uani d . 1 1 . .
H H65 0.0832 0.0140 0.4462 0.023 Uiso calc R 1 1 . .
C C66 0.07204(14) 0.11584(8) 0.40941(6) 0.0203(3) Uani d . 1 1 . .
H H66 0.0460 0.0909 0.3744 0.024 Uiso calc R 1 1 . .
C C67 0.08858(14) 0.19838(8) 0.41920(6) 0.0201(3) Uani d . 1 1 . .
H H67 0.0722 0.2301 0.3908 0.024 Uiso calc R 1 1 . .
C C68 0.12925(13) 0.23501(8) 0.47066(5) 0.0174(2) Uani d . 1 1 . .
H H68 0.1399 0.2915 0.4762 0.021 Uiso calc R 1 1 . .
C C69 0.18314(14) 0.32439(7) 0.57628(5) 0.0178(2) Uani d . 1 1 . .
C C70 0.05760(15) 0.33885(8) 0.58577(6) 0.0231(3) Uani d . 1 1 . .
H H70 -0.0087 0.2968 0.5981 0.028 Uiso calc R 1 1 . .
C C71 0.02615(18) 0.41240(10) 0.57785(7) 0.0334(4) Uani d . 1 1 . .
H H71 -0.0606 0.4194 0.5845 0.040 Uiso calc R 1 1 . .
C C72 0.1206(2) 0.47546(10) 0.56037(7) 0.0386(4) Uani d . 1 1 . .
H H72 0.0993 0.5256 0.5546 0.046 Uiso calc R 1 1 . .
C C73 0.2465(2) 0.46410(9) 0.55142(7) 0.0358(4) Uani d . 1 1 . .
H H73 0.3130 0.5069 0.5399 0.043 Uiso calc R 1 1 . .
C C74 0.27607(16) 0.38996(8) 0.55925(6) 0.0262(3) Uani d . 1 1 . .
H H74 0.3633 0.3836 0.5527 0.031 Uiso calc R 1 1 . .
C C75 0.37407(13) 0.23679(7) 0.59177(5) 0.0170(2) Uani d . 1 1 . .
C C76 0.46187(15) 0.29513(9) 0.62896(6) 0.0255(3) Uani d . 1 1 . .
H H76 0.4289 0.3385 0.6420 0.031 Uiso calc R 1 1 . .
C C77 0.59527(16) 0.29242(10) 0.64763(7) 0.0310(3) Uani d . 1 1 . .
H H77 0.6512 0.3338 0.6726 0.037 Uiso calc R 1 1 . .
C C78 0.64713(15) 0.22949(9) 0.62999(6) 0.0265(3) Uani d . 1 1 . .
H H78 0.7377 0.2271 0.6429 0.032 Uiso calc R 1 1 . .
C C79 0.56393(14) 0.17049(8) 0.59322(6) 0.0207(3) Uani d . 1 1 . .
H H79 0.5970 0.1267 0.5810 0.025 Uiso calc R 1 1 . .
C C80 0.43166(13) 0.17531(7) 0.57407(5) 0.0165(2) Uani d . 1 1 . .
H H80 0.3780 0.1352 0.5479 0.020 Uiso calc R 1 1 . .
C C81 0.7888(2) 0.63258(11) 0.27193(8) 0.0423(4) Uani d . 1 1 . .
H H81A 0.6998 0.6292 0.2510 0.063 Uiso calc R 1 1 . .
H H81B 0.7945 0.6623 0.3062 0.063 Uiso calc R 1 1 . .
H H81C 0.7985 0.5780 0.2777 0.063 Uiso calc R 1 1 . .
C C82 0.90102(18) 0.67547(9) 0.24293(7) 0.0303(3) Uani d . 1 1 . .
C C83 1.04117(19) 0.70107(12) 0.27313(8) 0.0429(4) Uani d . 1 1 . .
H H83A 1.1091 0.7130 0.2484 0.064 Uiso calc R 1 1 . .
H H83B 1.0579 0.6575 0.2945 0.064 Uiso calc R 1 1 . .
H H83C 1.0490 0.7495 0.2964 0.064 Uiso calc R 1 1 . .
C C84 0.5345(2) 0.44214(14) 0.30441(8) 0.0484(5) Uani d . 1 1 . .
H H84A 0.5679 0.3932 0.3032 0.073 Uiso calc R 1 1 . .
H H84B 0.4497 0.4315 0.3206 0.073 Uiso calc R 1 1 . .
H H84C 0.6042 0.4859 0.3255 0.073 Uiso calc R 1 1 . .
C C85 0.50690(16) 0.46621(10) 0.24968(7) 0.0301(3) Uani d . 1 1 . .
C C86 0.42688(18) 0.52871(11) 0.24327(8) 0.0384(4) Uani d . 1 1 . .
H H86A 0.4299 0.5478 0.2077 0.058 Uiso calc R 1 1 . .
H H86B 0.4671 0.5743 0.2697 0.058 Uiso calc R 1 1 . .
H H86C 0.3313 0.5050 0.2482 0.058 Uiso calc R 1 1 . .
C C87 0.7971(3) 0.10881(17) 0.02143(12) 0.0735(8) Uani d . 1 1 . .
H H87A 0.8724 0.1227 0.0509 0.110 Uiso calc R 1 1 . .
H H87B 0.8046 0.0616 0.0000 0.110 Uiso calc R 1 1 . .
H H87C 0.7091 0.0965 0.0354 0.110 Uiso calc R 1 1 . .
C C88 0.8052(2) 0.17801(12) -0.01189(9) 0.0450(5) Uani d . 1 1 . .
C C89 0.7376(2) 0.16136(14) -0.06804(9) 0.0539(6) Uani d . 1 1 . .
H H89A 0.7317 0.2123 -0.0829 0.081 Uiso calc R 1 1 . .
H H89B 0.6450 0.1260 -0.0692 0.081 Uiso calc R 1 1 . .
H H89C 0.7917 0.1348 -0.0888 0.081 Uiso calc R 1 1 . .
C C90 1.5688(4) 0.7675(2) 0.17338(18) 0.1143(14) Uani d . 1 1 . .
H H90A 1.6321 0.7445 0.1960 0.171 Uiso calc R 1 1 . .
H H90B 1.6082 0.8257 0.1726 0.171 Uiso calc R 1 1 . .
H H90C 1.5539 0.7415 0.1374 0.171 Uiso calc R 1 1 . .
C C91 1.4373(2) 0.75380(12) 0.19444(10) 0.0533(6) Uani d . 1 1 . .
C C92 1.4179(4) 0.82311(16) 0.22727(13) 0.0810(9) Uani d . 1 1 . .
H H92A 1.3207 0.8141 0.2316 0.121 Uiso calc R 1 1 . .
H H92B 1.4472 0.8730 0.2097 0.121 Uiso calc R 1 1 . .
H H92C 1.4729 0.8279 0.2621 0.121 Uiso calc R 1 1 . .
Br Br1 1.2806(2) 0.49635(14) 0.39366(9) 0.0274(7) Uani d P 0.1229(17) 1 A 2
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C10 Co1 N3 . . 90.39(5) ?
C10 Co1 N4 . . 92.33(5) ?
N3 Co1 N4 . . 92.75(5) ?
C10 Co1 N1 . . 87.66(5) ?
N3 Co1 N1 . . 86.53(4) ?
N4 Co1 N1 . . 179.27(5) ?
C10 Co1 N2 . . 89.89(5) ?
N3 Co1 N2 . . 178.99(4) ?
N4 Co1 N2 . . 86.27(5) ?
N1 Co1 N2 . . 94.45(5) ?
C10 Co1 Cl1 . . 178.32(4) ?
N3 Co1 Cl1 . . 88.24(3) ?
N4 Co1 Cl1 . . 88.70(3) ?
N1 Co1 Cl1 . . 91.29(3) ?
N2 Co1 Cl1 . . 91.49(3) ?
C12 Co2 N5 . . 89.92(5) ?
C12 Co2 N8 . . 90.84(5) ?
N5 Co2 N8 . . 86.22(5) ?
C12 Co2 N6 . . 89.17(5) ?
N5 Co2 N6 . . 93.72(5) ?
N8 Co2 N6 . . 179.94(6) ?
C12 Co2 N7 . . 89.23(5) ?
N5 Co2 N7 . . 179.14(5) ?
N8 Co2 N7 . . 93.66(5) ?
N6 Co2 N7 . . 86.40(5) ?
C12 Co2 Cl2 . . 177.48(4) ?
N5 Co2 Cl2 . . 89.35(4) ?
N8 Co2 Cl2 . . 91.52(4) ?
N6 Co2 Cl2 . . 88.47(4) ?
N7 Co2 Cl2 . . 91.50(4) ?
C22 N1 C21 . . 111.44(10) ?
C22 N1 Co1 . . 118.63(8) ?
C21 N1 Co1 . . 107.18(8) ?
C22 N1 H1 . . 106.3 ?
C21 N1 H1 . . 106.3 ?
Co1 N1 H1 . . 106.3 ?
C15 N2 C14 . . 111.18(11) ?
C15 N2 Co1 . . 107.35(8) ?
C14 N2 Co1 . . 119.67(9) ?
C15 N2 H2 . . 105.9 ?
C14 N2 H2 . . 105.9 ?
Co1 N2 H2 . . 105.9 ?
C19 N3 C20 . . 110.57(10) ?
C19 N3 Co1 . . 120.30(9) ?
C20 N3 Co1 . . 107.98(8) ?
C19 N3 H3 . . 105.6 ?
C20 N3 H3 . . 105.6 ?
Co1 N3 H3 . . 105.6 ?
C16 N4 C17 . . 110.99(10) ?
C16 N4 Co1 . . 107.97(8) ?
C17 N4 Co1 . . 118.43(8) ?
C16 N4 H4 . . 106.2 ?
C17 N4 H4 . . 106.2 ?
Co1 N4 H4 . . 106.2 ?
C25 N5 C24 . . 111.17(11) ?
C25 N5 Co2 . . 119.50(9) ?
C24 N5 Co2 . . 108.19(9) ?
C25 N5 H5 . . 105.7 ?
C24 N5 H5 . . 105.7 ?
Co2 N5 H5 . . 105.7 ?
C27 N6 C28 . . 110.89(11) ?
C27 N6 Co2 . . 119.69(9) ?
C28 N6 Co2 . . 107.78(9) ?
C27 N6 H6 . . 105.8 ?
C28 N6 H6 . . 105.8 ?
Co2 N6 H6 . . 105.8 ?
C30 N7 C29 . . 111.23(12) ?
C30 N7 Co2 . . 118.84(9) ?
C29 N7 Co2 . . 107.59(9) ?
C30 N7 H7 . . 106.1 ?
C29 N7 H7 . . 106.1 ?
Co2 N7 H7 . . 106.1 ?
C32 N8 C23 . . 111.27(11) ?
C32 N8 Co2 . . 119.11(10) ?
C23 N8 Co2 . . 107.87(9) ?
C32 N8 H8 . . 105.9 ?
C23 N8 H8 . . 105.9 ?
Co2 N8 H8 . . 105.9 ?
C33 B1 C39 . . 108.24(11) ?
C33 B1 C51 . . 109.11(11) ?
C39 B1 C51 . . 110.31(10) ?
C33 B1 C45 . . 111.16(10) ?
C39 B1 C45 . . 112.18(11) ?
C51 B1 C45 . . 105.80(11) ?
C69 B2 C75 . . 112.19(10) ?
C69 B2 C63 . . 106.59(10) ?
C75 B2 C63 . . 110.50(10) ?
C69 B2 C57 . . 111.05(10) ?
C75 B2 C57 . . 106.73(10) ?
C63 B2 C57 . . 109.81(10) ?
C2 C1 H1A . . 180.0 ?
C1 C2 C3 . . 179.3(4) ?
C4 C3 C8 . . 120.41(12) ?
C4 C3 C2 . . 119.67(17) ?
C8 C3 C2 . . 119.91(17) ?
C4 C3 Br1 . . 120.24(12) ?
C8 C3 Br1 . . 119.31(12) ?
C3 C4 C5 . . 120.10(12) ?
C3 C4 H4A . . 120.0 ?
C5 C4 H4A . . 120.0 ?
C6 C5 C4 . . 119.17(11) ?
C6 C5 C9 . . 119.98(12) ?
C4 C5 C9 . . 120.85(12) ?
C5 C6 C7 . . 121.03(12) ?
C5 C6 H6A . . 119.5 ?
C7 C6 H6A . . 119.5 ?
C8 C7 C6 . . 119.32(12) ?
C8 C7 C11 . . 122.29(12) ?
C6 C7 C11 . . 118.26(12) ?
C3 C8 C7 . . 119.94(12) ?
C3 C8 H8A . . 120.0 ?
C7 C8 H8A . . 120.0 ?
C10 C9 C5 . . 178.08(14) ?
C9 C10 Co1 . . 173.79(12) ?
C12 C11 C7 . . 169.37(14) ?
C11 C12 Co2 . . 171.04(12) ?
C22 C13 C14 . . 113.56(12) ?
C22 C13 H13A . . 108.9 ?
C14 C13 H13A . . 108.9 ?
C22 C13 H13B . . 108.9 ?
C14 C13 H13B . . 108.9 ?
H13A C13 H13B . . 107.7 ?
N2 C14 C13 . . 111.62(11) ?
N2 C14 H14A . . 109.3 ?
C13 C14 H14A . . 109.3 ?
N2 C14 H14B . . 109.3 ?
C13 C14 H14B . . 109.3 ?
H14A C14 H14B . . 108.0 ?
N2 C15 C16 . . 106.66(11) ?
N2 C15 H15A . . 110.4 ?
C16 C15 H15A . . 110.4 ?
N2 C15 H15B . . 110.4 ?
C16 C15 H15B . . 110.4 ?
H15A C15 H15B . . 108.6 ?
N4 C16 C15 . . 107.56(11) ?
N4 C16 H16A . . 110.2 ?
C15 C16 H16A . . 110.2 ?
N4 C16 H16B . . 110.2 ?
C15 C16 H16B . . 110.2 ?
H16A C16 H16B . . 108.5 ?
N4 C17 C18 . . 111.90(10) ?
N4 C17 H17A . . 109.2 ?
C18 C17 H17A . . 109.2 ?
N4 C17 H17B . . 109.2 ?
C18 C17 H17B . . 109.2 ?
H17A C17 H17B . . 107.9 ?
C17 C18 C19 . . 114.00(11) ?
C17 C18 H18A . . 108.8 ?
C19 C18 H18A . . 108.8 ?
C17 C18 H18B . . 108.8 ?
C19 C18 H18B . . 108.8 ?
H18A C18 H18B . . 107.6 ?
N3 C19 C18 . . 111.67(11) ?
N3 C19 H19A . . 109.3 ?
C18 C19 H19A . . 109.3 ?
N3 C19 H19B . . 109.3 ?
C18 C19 H19B . . 109.3 ?
H19A C19 H19B . . 107.9 ?
N3 C20 C21 . . 107.42(11) ?
N3 C20 H20A . . 110.2 ?
C21 C20 H20A . . 110.2 ?
N3 C20 H20B . . 110.2 ?
C21 C20 H20B . . 110.2 ?
H20A C20 H20B . . 108.5 ?
N1 C21 C20 . . 106.89(10) ?
N1 C21 H21A . . 110.3 ?
C20 C21 H21A . . 110.3 ?
N1 C21 H21B . . 110.3 ?
C20 C21 H21B . . 110.3 ?
H21A C21 H21B . . 108.6 ?
N1 C22 C13 . . 112.21(11) ?
N1 C22 H22A . . 109.2 ?
C13 C22 H22A . . 109.2 ?
N1 C22 H22B . . 109.2 ?
C13 C22 H22B . . 109.2 ?
H22A C22 H22B . . 107.9 ?
N8 C23 C24 . . 107.16(11) ?
N8 C23 H23A . . 110.3 ?
C24 C23 H23A . . 110.3 ?
N8 C23 H23B . . 110.3 ?
C24 C23 H23B . . 110.3 ?
H23A C23 H23B . . 108.5 ?
N5 C24 C23 . . 107.02(11) ?
N5 C24 H24A . . 110.3 ?
C23 C24 H24A . . 110.3 ?
N5 C24 H24B . . 110.3 ?
C23 C24 H24B . . 110.3 ?
H24A C24 H24B . . 108.6 ?
N5 C25 C26 . . 111.35(12) ?
N5 C25 H25A . . 109.4 ?
C26 C25 H25A . . 109.4 ?
N5 C25 H25B . . 109.4 ?
C26 C25 H25B . . 109.4 ?
H25A C25 H25B . . 108.0 ?
C27 C26 C25 . . 114.01(12) ?
C27 C26 H26A . . 108.7 ?
C25 C26 H26A . . 108.7 ?
C27 C26 H26B . . 108.7 ?
C25 C26 H26B . . 108.7 ?
H26A C26 H26B . . 107.6 ?
N6 C27 C26 . . 111.46(12) ?
N6 C27 H27A . . 109.3 ?
C26 C27 H27A . . 109.3 ?
N6 C27 H27B . . 109.3 ?
C26 C27 H27B . . 109.3 ?
H27A C27 H27B . . 108.0 ?
N6 C28 C29 . . 107.21(12) ?
N6 C28 H28A . . 110.3 ?
C29 C28 H28A . . 110.3 ?
N6 C28 H28B . . 110.3 ?
C29 C28 H28B . . 110.3 ?
H28A C28 H28B . . 108.5 ?
N7 C29 C28 . . 107.56(12) ?
N7 C29 H29A . . 110.2 ?
C28 C29 H29A . . 110.2 ?
N7 C29 H29B . . 110.2 ?
C28 C29 H29B . . 110.2 ?
H29A C29 H29B . . 108.5 ?
N7 C30 C31 . . 111.89(13) ?
N7 C30 H30A . . 109.2 ?
C31 C30 H30A . . 109.2 ?
N7 C30 H30B . . 109.2 ?
C31 C30 H30B . . 109.2 ?
H30A C30 H30B . . 107.9 ?
C30 C31 C32 . . 113.79(13) ?
C30 C31 H31A . . 108.8 ?
C32 C31 H31A . . 108.8 ?
C30 C31 H31B . . 108.8 ?
C32 C31 H31B . . 108.8 ?
H31A C31 H31B . . 107.7 ?
N8 C32 C31 . . 111.89(12) ?
N8 C32 H32A . . 109.2 ?
C31 C32 H32A . . 109.2 ?
N8 C32 H32B . . 109.2 ?
C31 C32 H32B . . 109.2 ?
H32A C32 H32B . . 107.9 ?
C38 C33 C34 . . 115.02(13) ?
C38 C33 B1 . . 122.53(12) ?
C34 C33 B1 . . 122.23(12) ?
C35 C34 C33 . . 123.09(15) ?
C35 C34 H34 . . 118.5 ?
C33 C34 H34 . . 118.5 ?
C36 C35 C34 . . 119.77(15) ?
C36 C35 H35 . . 120.1 ?
C34 C35 H35 . . 120.1 ?
C35 C36 C37 . . 119.17(14) ?
C35 C36 H36 . . 120.4 ?
C37 C36 H36 . . 120.4 ?
C36 C37 C38 . . 120.08(16) ?
C36 C37 H37 . . 120.0 ?
C38 C37 H37 . . 120.0 ?
C37 C38 C33 . . 122.86(15) ?
C37 C38 H38 . . 118.6 ?
C33 C38 H38 . . 118.6 ?
C40 C39 C44 . . 114.61(12) ?
C40 C39 B1 . . 123.29(11) ?
C44 C39 B1 . . 122.10(12) ?
C41 C40 C39 . . 122.97(13) ?
C41 C40 H40 . . 118.5 ?
C39 C40 H40 . . 118.5 ?
C42 C41 C40 . . 120.40(14) ?
C42 C41 H41 . . 119.8 ?
C40 C41 H41 . . 119.8 ?
C43 C42 C41 . . 118.57(13) ?
C43 C42 H42 . . 120.7 ?
C41 C42 H42 . . 120.7 ?
C42 C43 C44 . . 120.81(13) ?
C42 C43 H43 . . 119.6 ?
C44 C43 H43 . . 119.6 ?
C43 C44 C39 . . 122.63(14) ?
C43 C44 H44 . . 118.7 ?
C39 C44 H44 . . 118.7 ?
C50 C45 C46 . . 115.03(12) ?
C50 C45 B1 . . 120.59(12) ?
C46 C45 B1 . . 123.65(11) ?
C47 C46 C45 . . 122.58(13) ?
C47 C46 H46 . . 118.7 ?
C45 C46 H46 . . 118.7 ?
C48 C47 C46 . . 120.18(14) ?
C48 C47 H47 . . 119.9 ?
C46 C47 H47 . . 119.9 ?
C49 C48 C47 . . 119.04(14) ?
C49 C48 H48 . . 120.5 ?
C47 C48 H48 . . 120.5 ?
C48 C49 C50 . . 120.04(14) ?
C48 C49 H49 . . 120.0 ?
C50 C49 H49 . . 120.0 ?
C49 C50 C45 . . 123.10(14) ?
C49 C50 H50 . . 118.5 ?
C45 C50 H50 . . 118.5 ?
C56 C51 C52 . . 114.81(13) ?
C56 C51 B1 . . 122.44(12) ?
C52 C51 B1 . . 122.65(12) ?
C53 C52 C51 . . 122.80(14) ?
C53 C52 H52 . . 118.6 ?
C51 C52 H52 . . 118.6 ?
C54 C53 C52 . . 120.21(14) ?
C54 C53 H53 . . 119.9 ?
C52 C53 H53 . . 119.9 ?
C55 C54 C53 . . 118.82(14) ?
C55 C54 H54 . . 120.6 ?
C53 C54 H54 . . 120.6 ?
C54 C55 C56 . . 120.55(15) ?
C54 C55 H55 . . 119.7 ?
C56 C55 H55 . . 119.7 ?
C55 C56 C51 . . 122.82(14) ?
C55 C56 H56 . . 118.6 ?
C51 C56 H56 . . 118.6 ?
C58 C57 C62 . . 114.62(12) ?
C58 C57 B2 . . 123.68(12) ?
C62 C57 B2 . . 121.70(11) ?
C59 C58 C57 . . 122.79(14) ?
C59 C58 H58 . . 118.6 ?
C57 C58 H58 . . 118.6 ?
C60 C59 C58 . . 120.61(14) ?
C60 C59 H59 . . 119.7 ?
C58 C59 H59 . . 119.7 ?
C59 C60 C61 . . 118.73(14) ?
C59 C60 H60 . . 120.6 ?
C61 C60 H60 . . 120.6 ?
C60 C61 C62 . . 119.72(13) ?
C60 C61 H61 . . 120.1 ?
C62 C61 H61 . . 120.1 ?
C61 C62 C57 . . 123.53(13) ?
C61 C62 H62 . . 118.2 ?
C57 C62 H62 . . 118.2 ?
C64 C63 C68 . . 114.59(12) ?
C64 C63 B2 . . 121.56(11) ?
C68 C63 B2 . . 123.83(11) ?
C65 C64 C63 . . 123.44(12) ?
C65 C64 H64 . . 118.3 ?
C63 C64 H64 . . 118.3 ?
C64 C65 C66 . . 120.20(12) ?
C64 C65 H65 . . 119.9 ?
C66 C65 H65 . . 119.9 ?
C67 C66 C65 . . 118.55(13) ?
C67 C66 H66 . . 120.7 ?
C65 C66 H66 . . 120.7 ?
C66 C67 C68 . . 120.43(12) ?
C66 C67 H67 . . 119.8 ?
C68 C67 H67 . . 119.8 ?
C67 C68 C63 . . 122.75(12) ?
C67 C68 H68 . . 118.6 ?
C63 C68 H68 . . 118.6 ?
C74 C69 C70 . . 115.08(12) ?
C74 C69 B2 . . 121.57(12) ?
C70 C69 B2 . . 122.61(12) ?
C71 C70 C69 . . 122.65(14) ?
C71 C70 H70 . . 118.7 ?
C69 C70 H70 . . 118.7 ?
C72 C71 C70 . . 120.37(15) ?
C72 C71 H71 . . 119.8 ?
C70 C71 H71 . . 119.8 ?
C73 C72 C71 . . 118.77(14) ?
C73 C72 H72 . . 120.6 ?
C71 C72 H72 . . 120.6 ?
C72 C73 C74 . . 120.15(15) ?
C72 C73 H73 . . 119.9 ?
C74 C73 H73 . . 119.9 ?
C73 C74 C69 . . 122.97(15) ?
C73 C74 H74 . . 118.5 ?
C69 C74 H74 . . 118.5 ?
C76 C75 C80 . . 114.78(12) ?
C76 C75 B2 . . 122.69(12) ?
C80 C75 B2 . . 122.12(11) ?
C77 C76 C75 . . 122.97(13) ?
C77 C76 H76 . . 118.5 ?
C75 C76 H76 . . 118.5 ?
C78 C77 C76 . . 120.38(14) ?
C78 C77 H77 . . 119.8 ?
C76 C77 H77 . . 119.8 ?
C79 C78 C77 . . 118.62(13) ?
C79 C78 H78 . . 120.7 ?
C77 C78 H78 . . 120.7 ?
C78 C79 C80 . . 120.13(13) ?
C78 C79 H79 . . 119.9 ?
C80 C79 H79 . . 119.9 ?
C79 C80 C75 . . 123.08(12) ?
C79 C80 H80 . . 118.5 ?
C75 C80 H80 . . 118.5 ?
C82 C81 H81A . . 109.5 ?
C82 C81 H81B . . 109.5 ?
H81A C81 H81B . . 109.5 ?
C82 C81 H81C . . 109.5 ?
H81A C81 H81C . . 109.5 ?
H81B C81 H81C . . 109.5 ?
O1 C82 C83 . . 121.67(17) ?
O1 C82 C81 . . 121.55(17) ?
C83 C82 C81 . . 116.78(16) ?
C82 C83 H83A . . 109.5 ?
C82 C83 H83B . . 109.5 ?
H83A C83 H83B . . 109.5 ?
C82 C83 H83C . . 109.5 ?
H83A C83 H83C . . 109.5 ?
H83B C83 H83C . . 109.5 ?
C85 C84 H84A . . 109.5 ?
C85 C84 H84B . . 109.5 ?
H84A C84 H84B . . 109.5 ?
C85 C84 H84C . . 109.5 ?
H84A C84 H84C . . 109.5 ?
H84B C84 H84C . . 109.5 ?
O2 C85 C84 . . 121.66(17) ?
O2 C85 C86 . . 122.14(17) ?
C84 C85 C86 . . 116.21(15) ?
C85 C86 H86A . . 109.5 ?
C85 C86 H86B . . 109.5 ?
H86A C86 H86B . . 109.5 ?
C85 C86 H86C . . 109.5 ?
H86A C86 H86C . . 109.5 ?
H86B C86 H86C . . 109.5 ?
C88 C87 H87A . . 109.5 ?
C88 C87 H87B . . 109.5 ?
H87A C87 H87B . . 109.5 ?
C88 C87 H87C . . 109.5 ?
H87A C87 H87C . . 109.5 ?
H87B C87 H87C . . 109.5 ?
O3 C88 C87 . . 122.1(2) ?
O3 C88 C89 . . 119.9(2) ?
C87 C88 C89 . . 118.0(2) ?
C88 C89 H89A . . 109.5 ?
C88 C89 H89B . . 109.5 ?
H89A C89 H89B . . 109.5 ?
C88 C89 H89C . . 109.5 ?
H89A C89 H89C . . 109.5 ?
H89B C89 H89C . . 109.5 ?
C91 C90 H90A . . 109.5 ?
C91 C90 H90B . . 109.5 ?
H90A C90 H90B . . 109.5 ?
C91 C90 H90C . . 109.5 ?
H90A C90 H90C . . 109.5 ?
H90B C90 H90C . . 109.5 ?
O4 C91 C90 . . 123.3(3) ?
O4 C91 C92 . . 121.1(3) ?
C90 C91 C92 . . 115.5(2) ?
C91 C92 H92A . . 109.5 ?
C91 C92 H92B . . 109.5 ?
H92A C92 H92B . . 109.5 ?
C91 C92 H92C . . 109.5 ?
H92A C92 H92C . . 109.5 ?
H92B C92 H92C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 C10 . 1.8783(13) ?
Co1 N3 . 1.9724(11) ?
Co1 N4 . 1.9755(11) ?
Co1 N1 . 1.9792(10) ?
Co1 N2 . 1.9793(11) ?
Co1 Cl1 . 2.2988(3) ?
Co2 C12 . 1.8756(14) ?
Co2 N5 . 1.9700(11) ?
Co2 N8 . 1.9737(11) ?
Co2 N6 . 1.9777(11) ?
Co2 N7 . 1.9858(12) ?
Co2 Cl2 . 2.3164(4) ?
N1 C22 . 1.4835(17) ?
N1 C21 . 1.4855(17) ?
N1 H1 . 0.9300 ?
N2 C15 . 1.4847(17) ?
N2 C14 . 1.4861(17) ?
N2 H2 . 0.9300 ?
N3 C19 . 1.4843(17) ?
N3 C20 . 1.4849(17) ?
N3 H3 . 0.9300 ?
N4 C16 . 1.4791(18) ?
N4 C17 . 1.4860(17) ?
N4 H4 . 0.9300 ?
N5 C25 . 1.4842(17) ?
N5 C24 . 1.4877(18) ?
N5 H5 . 0.9300 ?
N6 C27 . 1.4827(19) ?
N6 C28 . 1.4931(18) ?
N6 H6 . 0.9300 ?
N7 C30 . 1.4825(19) ?
N7 C29 . 1.4861(19) ?
N7 H7 . 0.9300 ?
N8 C32 . 1.4848(19) ?
N8 C23 . 1.4884(18) ?
N8 H8 . 0.9300 ?
B1 C33 . 1.6425(19) ?
B1 C39 . 1.652(2) ?
B1 C51 . 1.652(2) ?
B1 C45 . 1.653(2) ?
B2 C69 . 1.6431(18) ?
B2 C75 . 1.6503(19) ?
B2 C63 . 1.654(2) ?
B2 C57 . 1.656(2) ?
O1 C82 . 1.216(2) ?
O2 C85 . 1.210(2) ?
O3 C88 . 1.209(2) ?
O4 C91 . 1.198(3) ?
C1 C2 . 1.192(5) ?
C1 H1A . 0.9500 ?
C2 C3 . 1.426(3) ?
C3 C4 . 1.3943(18) ?
C3 C8 . 1.3973(18) ?
C3 Br1 . 1.947(3) ?
C4 C5 . 1.4013(18) ?
C4 H4A . 0.9500 ?
C5 C6 . 1.3960(18) ?
C5 C9 . 1.4392(18) ?
C6 C7 . 1.4000(17) ?
C6 H6A . 0.9500 ?
C7 C8 . 1.3978(18) ?
C7 C11 . 1.4384(18) ?
C8 H8A . 0.9500 ?
C9 C10 . 1.2027(18) ?
C11 C12 . 1.2007(19) ?
C13 C22 . 1.512(2) ?
C13 C14 . 1.517(2) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 C16 . 1.508(2) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C17 C18 . 1.514(2) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C18 C19 . 1.5197(19) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C20 C21 . 1.5094(19) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C23 C24 . 1.502(2) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 C26 . 1.515(2) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 C27 . 1.515(2) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 C29 . 1.505(2) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C30 C31 . 1.514(2) ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
C31 C32 . 1.518(2) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C33 C38 . 1.398(2) ?
C33 C34 . 1.4053(19) ?
C34 C35 . 1.395(2) ?
C34 H34 . 0.9500 ?
C35 C36 . 1.384(2) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.386(3) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.396(2) ?
C37 H37 . 0.9500 ?
C38 H38 . 0.9500 ?
C39 C40 . 1.406(2) ?
C39 C44 . 1.4116(18) ?
C40 C41 . 1.394(2) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.385(2) ?
C41 H41 . 0.9500 ?
C42 C43 . 1.379(2) ?
C42 H42 . 0.9500 ?
C43 C44 . 1.393(2) ?
C43 H43 . 0.9500 ?
C44 H44 . 0.9500 ?
C45 C50 . 1.4048(19) ?
C45 C46 . 1.4061(19) ?
C46 C47 . 1.398(2) ?
C46 H46 . 0.9500 ?
C47 C48 . 1.388(2) ?
C47 H47 . 0.9500 ?
C48 C49 . 1.384(2) ?
C48 H48 . 0.9500 ?
C49 C50 . 1.393(2) ?
C49 H49 . 0.9500 ?
C50 H50 . 0.9500 ?
C51 C56 . 1.404(2) ?
C51 C52 . 1.4049(19) ?
C52 C53 . 1.392(2) ?
C52 H52 . 0.9500 ?
C53 C54 . 1.382(2) ?
C53 H53 . 0.9500 ?
C54 C55 . 1.379(2) ?
C54 H54 . 0.9500 ?
C55 C56 . 1.386(2) ?
C55 H55 . 0.9500 ?
C56 H56 . 0.9500 ?
C57 C58 . 1.4028(19) ?
C57 C62 . 1.4044(18) ?
C58 C59 . 1.395(2) ?
C58 H58 . 0.9500 ?
C59 C60 . 1.385(2) ?
C59 H59 . 0.9500 ?
C60 C61 . 1.387(2) ?
C60 H60 . 0.9500 ?
C61 C62 . 1.3963(19) ?
C61 H61 . 0.9500 ?
C62 H62 . 0.9500 ?
C63 C64 . 1.4095(17) ?
C63 C68 . 1.4109(18) ?
C64 C65 . 1.3883(19) ?
C64 H64 . 0.9500 ?
C65 C66 . 1.394(2) ?
C65 H65 . 0.9500 ?
C66 C67 . 1.3903(19) ?
C66 H66 . 0.9500 ?
C67 C68 . 1.3987(19) ?
C67 H67 . 0.9500 ?
C68 H68 . 0.9500 ?
C69 C74 . 1.3997(19) ?
C69 C70 . 1.4022(19) ?
C70 C71 . 1.392(2) ?
C70 H70 . 0.9500 ?
C71 C72 . 1.386(3) ?
C71 H71 . 0.9500 ?
C72 C73 . 1.381(3) ?
C72 H72 . 0.9500 ?
C73 C74 . 1.394(2) ?
C73 H73 . 0.9500 ?
C74 H74 . 0.9500 ?
C75 C76 . 1.4019(19) ?
C75 C80 . 1.4072(17) ?
C76 C77 . 1.393(2) ?
C76 H76 . 0.9500 ?
C77 C78 . 1.391(2) ?
C77 H77 . 0.9500 ?
C78 C79 . 1.385(2) ?
C78 H78 . 0.9500 ?
C79 C80 . 1.3956(18) ?
C79 H79 . 0.9500 ?
C80 H80 . 0.9500 ?
C81 C82 . 1.490(3) ?
C81 H81A . 0.9800 ?
C81 H81B . 0.9800 ?
C81 H81C . 0.9800 ?
C82 C83 . 1.485(2) ?
C83 H83A . 0.9800 ?
C83 H83B . 0.9800 ?
C83 H83C . 0.9800 ?
C84 C85 . 1.489(3) ?
C84 H84A . 0.9800 ?
C84 H84B . 0.9800 ?
C84 H84C . 0.9800 ?
C85 C86 . 1.499(2) ?
C86 H86A . 0.9800 ?
C86 H86B . 0.9800 ?
C86 H86C . 0.9800 ?
C87 C88 . 1.482(4) ?
C87 H87A . 0.9800 ?
C87 H87B . 0.9800 ?
C87 H87C . 0.9800 ?
C88 C89 . 1.496(3) ?
C89 H89A . 0.9800 ?
C89 H89B . 0.9800 ?
C89 H89C . 0.9800 ?
C90 C91 . 1.466(4) ?
C90 H90A . 0.9800 ?
C90 H90B . 0.9800 ?
C90 H90C . 0.9800 ?
C91 C92 . 1.489(4) ?
C92 H92A . 0.9800 ?
C92 H92B . 0.9800 ?
C92 H92C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N5 H5 Cl2 2_765 0.93 2.48 3.2377(12) 139.1
N6 H6 O3 . 0.93 2.15 2.9440(19) 142.6
N7 H7 O2 . 0.93 2.11 2.9894(17) 157.4
N8 H8 O1 . 0.93 2.03 2.8730(17) 149.3
