#------------------------------------------------------------------------------
#$Date: 2019-04-03 01:11:34 +0300 (Wed, 03 Apr 2019) $
#$Revision: 214452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/32/7123252.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_7123252
loop_
_publ_author_name
'Liang, Liang'
'Luo, Dong'
'Zuo, Tao'
'Zhou, Xiao-Ping'
'Li, Dan'
_publ_section_title
;
 Control over synthesis of homovalent and mixed-valent cubic
 cobalt-imidazolate cages
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC02083G
_journal_year                    2019
_chemical_formula_moiety
'[Co8 (C13 H14 N3)12 Br4],3Br (N 03) (C5 H11 N O) 0.25(C2 H6 O) 1.625(H2O)'
_chemical_formula_sum            'C166.5 H194.1 Br7 Co8 N39 O3.9'
_chemical_formula_weight         3834.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-12 deposited with the CCDC.    2019-04-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.657(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.5517(18)
_cell_length_b                   19.0256(7)
_cell_length_c                   35.950(2)
_cell_measurement_reflns_used    14527
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.6180
_cell_measurement_theta_min      2.8420
_cell_volume                     17976(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            37292
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.428
_diffrn_reflns_theta_min         2.867
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_exptl_absorpt_coefficient_mu    7.929
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.62863
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            atrovirens
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_description       block
_exptl_crystal_F_000             7756
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.275
_refine_diff_density_min         -3.448
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.483
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1014
_refine_ls_number_reflns         18089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.483
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.1238
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3519
_refine_ls_wR_factor_ref         0.3665
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14125
_reflns_number_total             18089
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc02083g2.cif
_cod_data_source_block           3
_cod_database_code               7123252
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Br1 Br 0.28850(3) 0.00056(5) 0.10276(3) 0.0522(3) Uani 1 1 d . . .
Br2 Br 0.41842(3) 0.44623(5) 0.36930(3) 0.0577(3) Uani 1 1 d . . .
Co3 Co 0.44169(4) 0.06062(7) 0.34071(3) 0.0386(3) Uani 1 1 d . . .
Co4 Co 0.35836(4) 0.07466(7) 0.15095(3) 0.0387(3) Uani 1 1 d . . .
Co1 Co 0.65643(4) 0.38705(7) 0.36200(4) 0.0413(3) Uani 1 1 d . . .
Co2 Co 0.44423(4) 0.37402(7) 0.32968(4) 0.0409(3) Uani 1 1 d . . .
Br6 Br 0.500000 0.2267(3) 0.250000 0.0985(12) Uani 0.5 2 d S T P
N7 N 0.5201(2) 0.3643(4) 0.3582(2) 0.0433(13) Uani 1 1 d . . .
N10 N 0.4192(2) 0.2745(3) 0.32312(18) 0.0387(12) Uani 1 1 d . . .
N17 N 0.4201(2) 0.0452(3) 0.28155(19) 0.0382(12) Uani 1 1 d . . .
N14 N 0.5099(2) 0.0739(3) 0.35513(18) 0.0405(13) Uani 1 1 d . . .
N5 N 0.6620(2) 0.2886(4) 0.35390(19) 0.0404(13) Uani 1 1 d . . .
N13 N 0.5878(2) 0.0824(4) 0.36492(19) 0.0422(13) Uani 1 1 d . . .
N11 N 0.4272(2) 0.1588(3) 0.33131(18) 0.0383(12) Uani 1 1 d . . .
N4 N 0.6624(2) 0.1738(3) 0.34582(18) 0.0396(12) Uani 1 1 d . . .
N16 N 0.3937(2) 0.0394(3) 0.21180(18) 0.0385(12) Uani 1 1 d . . .
N1 N 0.5793(2) 0.4107(4) 0.2300(2) 0.0439(13) Uani 1 1 d . . .
N8 N 0.5950(2) 0.3730(4) 0.3634(2) 0.0438(14) Uani 1 1 d . . .
N2 N 0.6199(2) 0.4030(4) 0.3017(2) 0.0429(13) Uani 1 1 d . . .
N18 N 0.4508(2) -0.0428(4) 0.3431(2) 0.0451(14) Uani 1 1 d . . .
N15 N 0.4717(2) 0.0729(4) 0.4035(2) 0.0452(14) Uani 1 1 d . . .
N3 N 0.6500(3) 0.4896(4) 0.3640(2) 0.0489(15) Uani 1 1 d . . .
N9 N 0.6881(2) 0.3726(4) 0.4249(2) 0.0443(14) Uani 1 1 d . . .
N6 N 0.7208(2) 0.3908(4) 0.3624(2) 0.0489(15) Uani 1 1 d . . .
N12 N 0.3711(2) 0.0568(4) 0.3279(2) 0.0452(14) Uani 1 1 d . . .
C67 C 0.5433(3) 0.0852(4) 0.3985(2) 0.0416(15) Uani 1 1 d . . .
C55 C 0.4082(3) -0.0269(4) 0.2283(2) 0.0413(14) Uani 1 1 d . . .
C28 C 0.5566(3) 0.3529(4) 0.4005(2) 0.0418(15) Uani 1 1 d . . .
C68 C 0.5918(3) 0.0909(4) 0.4045(2) 0.0381(14) Uani 1 1 d . . .
C30 C 0.6031(3) 0.3586(4) 0.4035(2) 0.0450(16) Uani 1 1 d . . .
C16 C 0.7033(2) 0.2004(4) 0.3440(2) 0.0406(15) Uani 1 1 d . . .
C54 C 0.4249(3) -0.0237(4) 0.2718(2) 0.0416(15) Uani 1 1 d . . .
C41 C 0.3724(3) 0.2481(5) 0.3140(2) 0.0437(16) Uani 1 1 d . . .
C40 C 0.4508(3) 0.2186(4) 0.3337(2) 0.0416(15) Uani 1 1 d . . .
H40A H 0.484861 0.221703 0.341667 0.050 Uiso 1 1 calc R U .
C53 C 0.4014(2) 0.0818(4) 0.24516(19) 0.0368(14) Uani 1 1 d . . .
H53A H 0.394562 0.129738 0.242753 0.044 Uiso 1 1 calc R U .
C15 C 0.7031(3) 0.2716(5) 0.3493(2) 0.0434(16) Uani 1 1 d . . .
C66 C 0.5381(2) 0.0719(4) 0.3359(2) 0.0358(14) Uani 1 1 d . . .
H66A H 0.524904 0.064283 0.306498 0.043 Uiso 1 1 calc R U .
C2 C 0.5798(3) 0.4770(4) 0.2453(3) 0.0479(16) Uani 1 1 d . . .
C1 C 0.6027(3) 0.3673(4) 0.2650(2) 0.0416(15) Uani 1 1 d . . .
H1A H 0.606254 0.319054 0.263441 0.050 Uiso 1 1 calc R U .
C3 C 0.6060(3) 0.4719(5) 0.2900(3) 0.0457(16) Uani 1 1 d . . .
C14 C 0.6389(3) 0.2301(4) 0.3510(2) 0.0409(15) Uani 1 1 d . . .
H14A H 0.609324 0.227039 0.352369 0.049 Uiso 1 1 calc R U .
C56 C 0.4058(3) -0.0890(5) 0.2019(3) 0.0505(17) Uani 1 1 d . . .
H56A H 0.417820 -0.129934 0.220060 0.076 Uiso 1 1 calc R U .
H56B H 0.371254 -0.096387 0.179205 0.076 Uiso 1 1 calc R U .
H56C H 0.426745 -0.080662 0.189590 0.076 Uiso 1 1 calc R U .
C18 C 0.7353(3) 0.3311(4) 0.3553(2) 0.0432(15) Uani 1 1 d . . .
H18A H 0.764883 0.326734 0.354115 0.052 Uiso 1 1 calc R U .
C27 C 0.5454(3) 0.3770(4) 0.3372(2) 0.0405(15) Uani 1 1 d . . .
H27A H 0.529817 0.387232 0.307828 0.049 Uiso 1 1 calc R U .
C58 C 0.4699(3) -0.0873(5) 0.3819(3) 0.0491(17) Uani 1 1 d . . .
H58A H 0.459900 -0.135553 0.372899 0.059 Uiso 1 1 calc R U .
H58B H 0.453862 -0.072539 0.397974 0.059 Uiso 1 1 calc R U .
C70 C 0.5202(3) 0.0848(5) 0.4243(2) 0.0443(16) Uani 1 1 d . . .
H70A H 0.538661 0.092665 0.454028 0.053 Uiso 1 1 calc R U .
C47 C 0.3040(3) -0.0222(5) 0.2458(3) 0.0540(19) Uani 1 1 d . . .
H47A H 0.298319 0.025993 0.242264 0.065 Uiso 1 1 calc R U .
C72 C 0.4167(3) 0.1415(5) 0.4231(2) 0.053(2) Uani 1 1 d . . .
C44 C 0.3484(3) 0.1186(5) 0.3181(2) 0.0468(17) Uani 1 1 d . . .
H44A H 0.314632 0.123596 0.310610 0.056 Uiso 1 1 calc R U .
C5 C 0.6236(3) 0.5189(5) 0.3260(3) 0.0506(18) Uani 1 1 d . . .
H5A H 0.616705 0.566798 0.322515 0.061 Uiso 1 1 calc R U .
C60 C 0.5264(3) -0.0844(5) 0.4112(3) 0.0522(18) Uani 1 1 d . . .
C35 C 0.7716(3) 0.1795(6) 0.4476(3) 0.057(2) Uani 1 1 d . . .
H35A H 0.756707 0.135680 0.444829 0.068 Uiso 1 1 calc R U .
C19 C 0.7511(3) 0.4541(5) 0.3676(3) 0.0521(19) Uani 1 1 d . . .
H19A H 0.785411 0.440248 0.375848 0.063 Uiso 1 1 calc R U .
H19B H 0.753035 0.482749 0.390737 0.063 Uiso 1 1 calc R U .
C42 C 0.3781(3) 0.1774(5) 0.3194(2) 0.0440(16) Uani 1 1 d . . .
C21 C 0.7125(3) 0.4654(5) 0.2869(3) 0.0528(19) Uani 1 1 d . . .
H21A H 0.714115 0.416753 0.285252 0.063 Uiso 1 1 calc R U .
C45 C 0.3423(3) -0.0063(5) 0.3263(3) 0.0492(18) Uani 1 1 d . . .
H45A H 0.312136 0.008134 0.326784 0.059 Uiso 1 1 calc R U .
H45B H 0.363028 -0.034285 0.351971 0.059 Uiso 1 1 calc R U .
C33 C 0.7685(3) 0.3057(5) 0.4548(2) 0.0489(18) Uani 1 1 d . . .
C46 C 0.3263(3) -0.0514(5) 0.2871(3) 0.055(2) Uani 1 1 d . . .
C36 C 0.8171(3) 0.1838(5) 0.4480(3) 0.057(2) Uani 1 1 d . . .
C57 C 0.4414(3) -0.0702(5) 0.3069(3) 0.0464(16) Uani 1 1 d . . .
H57A H 0.445366 -0.118090 0.304207 0.056 Uiso 1 1 calc R U .
C31 C 0.6554(3) 0.3582(5) 0.4366(2) 0.0469(17) Uani 1 1 d . . .
H31A H 0.665535 0.347989 0.465175 0.056 Uiso 1 1 calc R U .
C59 C 0.5595(3) -0.0903(5) 0.3951(3) 0.055(2) Uani 1 1 d . . .
H59A H 0.546211 -0.097227 0.365690 0.066 Uiso 1 1 calc R U .
C20 C 0.7289(3) 0.4972(5) 0.3270(3) 0.0522(19) Uani 1 1 d . . .
C48 C 0.2903(4) -0.0636(6) 0.2103(3) 0.065(2) Uani 1 1 d . . .
H48A H 0.275416 -0.043130 0.183023 0.078 Uiso 1 1 calc R U .
C17 C 0.7376(3) 0.1557(5) 0.3358(3) 0.0495(18) Uani 1 1 d . . .
H17A H 0.727543 0.107329 0.333662 0.074 Uiso 1 1 calc R U .
H17B H 0.735238 0.169889 0.309179 0.074 Uiso 1 1 calc R U .
H17C H 0.772028 0.160965 0.359121 0.074 Uiso 1 1 calc R U .
C38 C 0.8139(3) 0.3099(5) 0.4555(3) 0.0508(19) Uani 1 1 d . . .
H38A H 0.828631 0.353853 0.458186 0.061 Uiso 1 1 calc R U .
C34 C 0.7476(3) 0.2390(5) 0.4513(2) 0.0487(18) Uani 1 1 d . . .
H34A H 0.717437 0.234280 0.451515 0.058 Uiso 1 1 calc R U .
C22 C 0.6936(3) 0.5061(6) 0.2491(3) 0.061(2) Uani 1 1 d . . .
H22A H 0.683196 0.484267 0.222761 0.073 Uiso 1 1 calc R U .
C32 C 0.7424(3) 0.3711(5) 0.4574(2) 0.0482(18) Uani 1 1 d . . .
H32A H 0.746536 0.374004 0.485934 0.058 Uiso 1 1 calc R U .
H32B H 0.758722 0.411872 0.453532 0.058 Uiso 1 1 calc R U .
C29 C 0.5434(3) 0.3355(5) 0.4345(3) 0.0528(19) Uani 1 1 d . . .
H29A H 0.507101 0.335763 0.421723 0.079 Uiso 1 1 calc R U .
H29B H 0.556381 0.289709 0.446182 0.079 Uiso 1 1 calc R U .
H29C H 0.558290 0.369777 0.457213 0.079 Uiso 1 1 calc R U .
C23 C 0.6905(4) 0.5796(6) 0.2511(4) 0.064(2) Uani 1 1 d . . .
C69 C 0.6415(3) 0.1036(6) 0.4456(3) 0.054(2) Uani 1 1 d . . .
H69A H 0.635681 0.107954 0.469309 0.082 Uiso 1 1 calc R U .
H69B H 0.664007 0.064758 0.450758 0.082 Uiso 1 1 calc R U .
H69C H 0.656622 0.146042 0.442873 0.082 Uiso 1 1 calc R U .
C6 C 0.6690(3) 0.5347(5) 0.4025(3) 0.055(2) Uani 1 1 d . . .
H6A H 0.668968 0.583106 0.394017 0.066 Uiso 1 1 calc R U .
H6B H 0.703990 0.521840 0.423031 0.066 Uiso 1 1 calc R U .
C43 C 0.3275(3) 0.2936(5) 0.3011(3) 0.0530(19) Uani 1 1 d . . .
H43A H 0.336543 0.341686 0.300416 0.080 Uiso 1 1 calc R U .
H43B H 0.300501 0.279955 0.272965 0.080 Uiso 1 1 calc R U .
H43C H 0.316503 0.288538 0.321662 0.080 Uiso 1 1 calc R U .
C7 C 0.6383(3) 0.5297(5) 0.4245(3) 0.057(2) Uani 1 1 d . . .
C73 C 0.3663(3) 0.1422(5) 0.4123(3) 0.0526(19) Uani 1 1 d . . .
H73A H 0.348417 0.100148 0.406366 0.063 Uiso 1 1 calc R U .
C71 C 0.4448(3) 0.0731(5) 0.4279(2) 0.0495(19) Uani 1 1 d . . .
H71A H 0.469304 0.065333 0.458303 0.059 Uiso 1 1 calc R U .
H71B H 0.420678 0.034594 0.417930 0.059 Uiso 1 1 calc R U .
C8 C 0.6620(4) 0.5287(5) 0.4693(3) 0.062(2) Uani 1 1 d . . .
H8A H 0.697384 0.529473 0.485776 0.074 Uiso 1 1 calc R U .
C9 C 0.6342(4) 0.5267(6) 0.4898(4) 0.066(2) Uani 1 1 d . . .
H9A H 0.650995 0.526734 0.519831 0.080 Uiso 1 1 calc R U .
C64 C 0.6122(4) -0.0859(6) 0.4227(3) 0.061(2) Uani 1 1 d . . .
H64A H 0.633720 -0.090580 0.411717 0.073 Uiso 1 1 calc R U .
C12 C 0.5850(3) 0.5297(6) 0.4007(3) 0.062(2) Uani 1 1 d . . .
H12A H 0.567846 0.532786 0.370653 0.074 Uiso 1 1 calc R U .
C37 C 0.8386(3) 0.2507(5) 0.4522(3) 0.0524(18) Uani 1 1 d . . .
H37A H 0.869270 0.255507 0.452853 0.063 Uiso 1 1 calc R U .
C77 C 0.4421(4) 0.2045(6) 0.4306(3) 0.064(2) Uani 1 1 d . . .
H77A H 0.476049 0.204410 0.438142 0.077 Uiso 1 1 calc R U .
C74 C 0.3421(4) 0.2054(6) 0.4104(3) 0.059(2) Uani 1 1 d . . .
H74A H 0.308447 0.204275 0.403655 0.071 Uiso 1 1 calc R U .
C51 C 0.2987(4) -0.1374(6) 0.2148(4) 0.075(3) Uani 1 1 d . . .
C75 C 0.3669(4) 0.2708(6) 0.4181(3) 0.066(3) Uani 1 1 d . . .
C63 C 0.6324(4) -0.0745(7) 0.4671(4) 0.073(3) Uani 1 1 d . . .
C61 C 0.5474(4) -0.0732(6) 0.4549(3) 0.068(3) Uani 1 1 d . . .
H61A H 0.526029 -0.068926 0.466127 0.082 Uiso 1 1 calc R U .
C39 C 0.8423(4) 0.1209(6) 0.4420(3) 0.066(2) Uani 1 1 d . . .
H39A H 0.823129 0.079487 0.439639 0.099 Uiso 1 1 calc R U .
H39B H 0.843843 0.126473 0.416150 0.099 Uiso 1 1 calc R U .
H39C H 0.876184 0.116459 0.466421 0.099 Uiso 1 1 calc R U .
C25 C 0.7246(4) 0.5706(5) 0.3287(4) 0.061(2) Uani 1 1 d . . .
H25A H 0.734020 0.592222 0.354912 0.074 Uiso 1 1 calc R U .
C10 C 0.5820(4) 0.5246(6) 0.4662(4) 0.071(3) Uani 1 1 d . . .
C24 C 0.7065(4) 0.6114(6) 0.2913(4) 0.071(3) Uani 1 1 d . . .
H24A H 0.704941 0.660067 0.293095 0.085 Uiso 1 1 calc R U .
C49 C 0.3329(4) -0.1219(6) 0.2918(4) 0.064(2) Uani 1 1 d . . .
H49A H 0.346808 -0.142144 0.319038 0.077 Uiso 1 1 calc R U .
C76 C 0.4177(4) 0.2690(6) 0.4271(4) 0.066(3) Uani 1 1 d . . .
H76A H 0.435160 0.310912 0.430815 0.079 Uiso 1 1 calc R U .
C11 C 0.5571(4) 0.5251(6) 0.4223(4) 0.072(3) Uani 1 1 d . . .
H11A H 0.521806 0.522518 0.406380 0.086 Uiso 1 1 calc R U .
C4 C 0.5573(4) 0.5387(5) 0.2166(3) 0.056(2) Uani 1 1 d . . .
H4A H 0.561743 0.579663 0.233726 0.085 Uiso 1 1 calc R U .
H4B H 0.573939 0.545657 0.200304 0.085 Uiso 1 1 calc R U .
H4C H 0.521676 0.530640 0.197115 0.085 Uiso 1 1 calc R U .
C50 C 0.3185(5) -0.1642(7) 0.2554(4) 0.078(3) Uani 1 1 d . . .
H50A H 0.322743 -0.212587 0.259170 0.093 Uiso 1 1 calc R U .
C62 C 0.5992(5) -0.0682(7) 0.4823(3) 0.080(3) Uani 1 1 d . . .
H62A H 0.612099 -0.060473 0.511664 0.095 Uiso 1 1 calc R U .
C65 C 0.6888(5) -0.0669(9) 0.4977(5) 0.098(5) Uani 1 1 d . . .
H65A H 0.706318 -0.072631 0.482083 0.147 Uiso 1 1 calc R U .
H65B H 0.695870 -0.021079 0.510705 0.147 Uiso 1 1 calc R U .
H65C H 0.700080 -0.102100 0.519847 0.147 Uiso 1 1 calc R U .
C13 C 0.5502(5) 0.5185(8) 0.4883(4) 0.087(4) Uani 1 1 d . . .
H13A H 0.572487 0.518722 0.519141 0.130 Uiso 1 1 calc R U .
H13B H 0.527162 0.557500 0.479943 0.130 Uiso 1 1 calc R U .
H13C H 0.531213 0.475379 0.479692 0.130 Uiso 1 1 calc R U .
C78 C 0.3425(5) 0.3377(7) 0.4167(4) 0.080(3) Uani 1 1 d . . .
H78A H 0.366130 0.375393 0.422945 0.120 Uiso 1 1 calc R U .
H78B H 0.313241 0.344237 0.388417 0.120 Uiso 1 1 calc R U .
H78C H 0.332111 0.337258 0.437797 0.120 Uiso 1 1 calc R U .
C52 C 0.2859(6) -0.1817(9) 0.1754(5) 0.106(5) Uani 1 1 d . . .
H52A H 0.272474 -0.152027 0.150323 0.159 Uiso 1 1 calc R U .
H52B H 0.316121 -0.204608 0.179680 0.159 Uiso 1 1 calc R U .
H52C H 0.261007 -0.216377 0.171267 0.159 Uiso 1 1 calc R U .
C26 C 0.6700(6) 0.6227(8) 0.2105(5) 0.092(4) Uani 1 1 d . . .
H26A H 0.670394 0.671553 0.217450 0.138 Uiso 1 1 calc R U .
H26B H 0.690770 0.615684 0.197898 0.138 Uiso 1 1 calc R U .
H26C H 0.635693 0.608534 0.190342 0.138 Uiso 1 1 calc R U .
O1 O 0.4486(7) 0.7289(7) 0.3589(5) 0.131(4) Uani 1 1 d . . .
N19 N 0.5209(8) 0.7187(7) 0.4287(6) 0.120(5) Uani 1 1 d . . .
C82 C 0.4994(8) 0.7479(9) 0.4501(6) 0.110(5) Uani 1 1 d . . .
H82A H 0.474974 0.783583 0.432267 0.132 Uiso 1 1 calc R U .
H82B H 0.525322 0.769723 0.476615 0.132 Uiso 1 1 calc R U .
C80 C 0.5764(7) 0.6965(11) 0.4544(6) 0.112(5) Uani 1 1 d . . .
H80A H 0.580804 0.666436 0.477897 0.134 Uiso 1 1 calc R U .
H80B H 0.583670 0.668327 0.435739 0.134 Uiso 1 1 calc R U .
C83 C 0.4719(9) 0.6876(13) 0.4606(9) 0.165(11) Uani 1 1 d . . .
H83A H 0.456358 0.707025 0.475769 0.247 Uiso 1 1 calc R U .
H83B H 0.446172 0.666393 0.434156 0.247 Uiso 1 1 calc R U .
H83C H 0.496328 0.652586 0.478335 0.247 Uiso 1 1 calc R U .
Br5 Br 0.90915(9) 0.40328(12) 0.45070(7) 0.1238(7) Uani 1 1 d . . .
C79 C 0.4989(13) 0.7085(11) 0.3856(9) 0.173(12) Uani 1 1 d . . .
H79A H 0.517052 0.688303 0.374012 0.207 Uiso 1 1 calc R U .
C81 C 0.6122(10) 0.7497(11) 0.4719(7) 0.132(7) Uani 1 1 d . . .
H81A H 0.645674 0.729567 0.487306 0.199 Uiso 1 1 calc R U .
H81B H 0.609325 0.779151 0.449042 0.199 Uiso 1 1 calc R U .
H81C H 0.606450 0.777254 0.491341 0.199 Uiso 1 1 calc R U .
Br4 Br 0.5591(5) 0.6910(4) 0.3049(4) 0.151(4) Uani 0.25 1 d . . P
O3 O 0.3025(11) -0.3045(7) 0.1188(7) 0.120(9) Uani 0.5 1 d . . P
H3B H 0.274740 -0.302029 0.094691 0.181 Uiso 0.5 1 d R U P
H3C H 0.326430 -0.287129 0.116291 0.181 Uiso 0.5 1 d R U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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
N14 Co3 N17 91.9(2) . .
N14 Co3 N11 92.3(3) . .
N17 Co3 N11 92.0(3) . .
N14 Co3 N12 174.0(3) . .
N17 Co3 N12 91.1(2) . .
N11 Co3 N12 82.4(3) . .
N14 Co3 N15 82.3(2) . .
N17 Co3 N15 173.5(3) . .
N11 Co3 N15 91.0(3) . .
N12 Co3 N15 95.0(3) . .
N14 Co3 N18 90.6(3) . .
N17 Co3 N18 81.8(3) . .
N11 Co3 N18 173.2(3) . .
N12 Co3 N18 95.0(3) . .
N15 Co3 N18 95.4(3) . .
N16 Co4 N13 105.8(2) . 2_655
N16 Co4 N4 105.2(2) . 2_655
N13 Co4 N4 106.0(3) 2_655 2_655
N16 Co4 Br1 112.20(18) . .
N13 Co4 Br1 113.2(2) 2_655 .
N4 Co4 Br1 113.66(18) 2_655 .
N2 Co1 N5 91.7(3) . .
N2 Co1 N8 92.2(3) . .
N5 Co1 N8 91.8(3) . .
N2 Co1 N6 90.4(3) . .
N5 Co1 N6 82.6(3) . .
N8 Co1 N6 173.9(3) . .
N2 Co1 N3 82.6(3) . .
N5 Co1 N3 173.7(3) . .
N8 Co1 N3 91.2(3) . .
N6 Co1 N3 94.7(3) . .
N2 Co1 N9 174.1(3) . .
N5 Co1 N9 90.5(3) . .
N8 Co1 N9 82.3(3) . .
N6 Co1 N9 95.3(3) . .
N3 Co1 N9 95.5(3) . .
N7 Co2 N1 105.6(2) . 2_655
N7 Co2 N10 104.1(3) . .
N1 Co2 N10 107.1(3) 2_655 .
N7 Co2 Br2 113.25(19) . .
N1 Co2 Br2 113.0(2) 2_655 .
N10 Co2 Br2 113.01(16) . .
C27 N7 C28 106.0(6) . .
C27 N7 Co2 122.6(5) . .
C28 N7 Co2 131.0(5) . .
C40 N10 C41 106.3(6) . .
C40 N10 Co2 122.2(5) . .
C41 N10 Co2 130.8(5) . .
C53 N17 C54 107.1(6) . .
C53 N17 Co3 138.8(5) . .
C54 N17 Co3 114.1(5) . .
C66 N14 C67 106.7(6) . .
C66 N14 Co3 139.1(5) . .
C67 N14 Co3 114.1(4) . .
C14 N5 C15 106.3(6) . .
C14 N5 Co1 140.0(5) . .
C15 N5 Co1 113.7(5) . .
C66 N13 C68 106.9(5) . .
C66 N13 Co4 122.2(4) . 2_655
C68 N13 Co4 130.6(5) . 2_655
C40 N11 C42 105.6(6) . .
C40 N11 Co3 139.4(5) . .
C42 N11 Co3 115.0(5) . .
C14 N4 C16 105.9(6) . .
C14 N4 Co4 121.9(5) . 2_655
C16 N4 Co4 131.8(5) . 2_655
C53 N16 C55 107.0(6) . .
C53 N16 Co4 121.3(5) . .
C55 N16 Co4 131.2(5) . .
C1 N1 C2 107.1(6) . .
C1 N1 Co2 120.6(5) . 2_655
C2 N1 Co2 132.2(6) . 2_655
C27 N8 C30 107.1(6) . .
C27 N8 Co1 139.0(5) . .
C30 N8 Co1 113.7(5) . .
C1 N2 C3 106.0(7) . .
C1 N2 Co1 139.4(6) . .
C3 N2 Co1 114.5(5) . .
C57 N18 C58 120.0(7) . .
C57 N18 Co3 113.8(5) . .
C58 N18 Co3 126.1(6) . .
C70 N15 C71 118.3(6) . .
C70 N15 Co3 114.3(5) . .
C71 N15 Co3 127.3(5) . .
C5 N3 C6 118.2(8) . .
C5 N3 Co1 113.8(6) . .
C6 N3 Co1 127.9(6) . .
C31 N9 C32 119.0(6) . .
C31 N9 Co1 113.1(5) . .
C32 N9 Co1 127.7(5) . .
C18 N6 C19 119.2(7) . .
C18 N6 Co1 114.2(5) . .
C19 N6 Co1 126.5(6) . .
C44 N12 C45 119.7(6) . .
C44 N12 Co3 113.2(5) . .
C45 N12 Co3 127.0(5) . .
N14 C67 C68 107.9(6) . .
N14 C67 C70 114.2(6) . .
C68 C67 C70 137.8(7) . .
N16 C55 C54 107.6(7) . .
N16 C55 C56 123.7(6) . .
C54 C55 C56 128.7(7) . .
C30 C28 N7 107.3(6) . .
C30 C28 C29 130.5(7) . .
N7 C28 C29 122.1(6) . .
N13 C68 C67 107.6(6) . .
N13 C68 C69 123.1(6) . .
C67 C68 C69 129.2(6) . .
N8 C30 C28 108.1(7) . .
N8 C30 C31 114.1(7) . .
C28 C30 C31 137.6(7) . .
C15 C16 N4 106.8(6) . .
C15 C16 C17 130.2(7) . .
N4 C16 C17 123.0(7) . .
C55 C54 N17 107.7(7) . .
C55 C54 C57 138.3(8) . .
N17 C54 C57 113.7(6) . .
C42 C41 N10 106.5(6) . .
C42 C41 C43 130.9(7) . .
N10 C41 C43 122.6(8) . .
N11 C40 N10 111.8(6) . .
N11 C40 H40A 124.1 . .
N10 C40 H40A 124.1 . .
N17 C53 N16 110.6(7) . .
N17 C53 H53A 124.7 . .
N16 C53 H53A 124.7 . .
C16 C15 N5 108.4(6) . .
C16 C15 C18 138.3(7) . .
N5 C15 C18 112.9(7) . .
N14 C66 N13 111.0(6) . .
N14 C66 H66A 124.5 . .
N13 C66 H66A 124.5 . .
N1 C2 C3 106.3(7) . .
N1 C2 C4 122.9(8) . .
C3 C2 C4 130.7(8) . .
N2 C1 N1 111.3(7) . .
N2 C1 H1A 124.4 . .
N1 C1 H1A 124.4 . .
N2 C3 C2 109.2(7) . .
N2 C3 C5 113.6(7) . .
C2 C3 C5 137.1(8) . .
N5 C14 N4 112.6(6) . .
N5 C14 H14A 123.7 . .
N4 C14 H14A 123.7 . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N6 C18 C15 116.3(6) . .
N6 C18 H18A 121.8 . .
C15 C18 H18A 121.8 . .
N8 C27 N7 111.5(7) . .
N8 C27 H27A 124.3 . .
N7 C27 H27A 124.3 . .
N18 C58 C60 113.7(6) . .
N18 C58 H58A 108.8 . .
C60 C58 H58A 108.8 . .
N18 C58 H58B 108.8 . .
C60 C58 H58B 108.8 . .
H58A C58 H58B 107.7 . .
N15 C70 C67 115.1(6) . .
N15 C70 H70A 122.5 . .
C67 C70 H70A 122.5 . .
C48 C47 C46 120.9(10) . .
C48 C47 H47A 119.5 . .
C46 C47 H47A 119.5 . .
C73 C72 C77 118.8(9) . .
C73 C72 C71 121.6(8) . .
C77 C72 C71 119.5(8) . .
N12 C44 C42 116.9(7) . .
N12 C44 H44A 121.6 . .
C42 C44 H44A 121.6 . .
N3 C5 C3 115.3(8) . .
N3 C5 H5A 122.4 . .
C3 C5 H5A 122.4 . .
C61 C60 C59 118.0(9) . .
C61 C60 C58 120.4(8) . .
C59 C60 C58 121.6(8) . .
C34 C35 C36 121.7(9) . .
C34 C35 H35A 119.1 . .
C36 C35 H35A 119.1 . .
N6 C19 C20 112.4(7) . .
N6 C19 H19A 109.1 . .
C20 C19 H19A 109.1 . .
N6 C19 H19B 109.1 . .
C20 C19 H19B 109.1 . .
H19A C19 H19B 107.9 . .
C41 C42 N11 109.8(7) . .
C41 C42 C44 137.6(7) . .
N11 C42 C44 112.5(7) . .
C22 C21 C20 120.7(9) . .
C22 C21 H21A 119.6 . .
C20 C21 H21A 119.6 . .
N12 C45 C46 113.8(6) . .
N12 C45 H45A 108.8 . .
C46 C45 H45A 108.8 . .
N12 C45 H45B 108.8 . .
C46 C45 H45B 108.8 . .
H45A C45 H45B 107.7 . .
C38 C33 C34 117.6(8) . .
C38 C33 C32 120.7(8) . .
C34 C33 C32 121.6(7) . .
C49 C46 C47 119.2(10) . .
C49 C46 C45 119.4(9) . .
C47 C46 C45 121.4(9) . .
C37 C36 C35 117.7(9) . .
C37 C36 C39 119.6(8) . .
C35 C36 C39 122.6(10) . .
N18 C57 C54 116.4(8) . .
N18 C57 H57A 121.8 . .
C54 C57 H57A 121.8 . .
N9 C31 C30 116.7(7) . .
N9 C31 H31A 121.7 . .
C30 C31 H31A 121.7 . .
C64 C59 C60 121.0(8) . .
C64 C59 H59A 119.5 . .
C60 C59 H59A 119.5 . .
C25 C20 C21 118.8(9) . .
C25 C20 C19 120.4(8) . .
C21 C20 C19 120.8(8) . .
C47 C48 C51 120.7(10) . .
C47 C48 H48A 119.6 . .
C51 C48 H48A 119.6 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C33 C38 C37 122.3(8) . .
C33 C38 H38A 118.8 . .
C37 C38 H38A 118.8 . .
C33 C34 C35 120.6(8) . .
C33 C34 H34A 119.7 . .
C35 C34 H34A 119.7 . .
C23 C22 C21 120.3(10) . .
C23 C22 H22A 119.8 . .
C21 C22 H22A 119.8 . .
N9 C32 C33 112.9(6) . .
N9 C32 H32A 109.0 . .
C33 C32 H32A 109.0 . .
N9 C32 H32B 109.0 . .
C33 C32 H32B 109.0 . .
H32A C32 H32B 107.8 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C22 C23 C24 118.9(10) . .
C22 C23 C26 120.1(11) . .
C24 C23 C26 121.1(11) . .
C68 C69 H69A 109.5 . .
C68 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C68 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
N3 C6 C7 113.8(7) . .
N3 C6 H6A 108.8 . .
C7 C6 H6A 108.8 . .
N3 C6 H6B 108.8 . .
C7 C6 H6B 108.8 . .
H6A C6 H6B 107.7 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C8 C7 C12 117.7(8) . .
C8 C7 C6 120.9(8) . .
C12 C7 C6 121.4(8) . .
C72 C73 C74 120.5(9) . .
C72 C73 H73A 119.8 . .
C74 C73 H73A 119.8 . .
N15 C71 C72 112.9(6) . .
N15 C71 H71A 109.0 . .
C72 C71 H71A 109.0 . .
N15 C71 H71B 109.0 . .
C72 C71 H71B 109.0 . .
H71A C71 H71B 107.8 . .
C7 C8 C9 121.4(10) . .
C7 C8 H8A 119.3 . .
C9 C8 H8A 119.3 . .
C10 C9 C8 120.5(10) . .
C10 C9 H9A 119.7 . .
C8 C9 H9A 119.7 . .
C59 C64 C63 119.8(9) . .
C59 C64 H64A 120.1 . .
C63 C64 H64A 120.1 . .
C7 C12 C11 120.1(10) . .
C7 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C36 C37 C38 120.0(7) . .
C36 C37 H37A 120.0 . .
C38 C37 H37A 120.0 . .
C72 C77 C76 121.5(9) . .
C72 C77 H77A 119.3 . .
C76 C77 H77A 119.3 . .
C73 C74 C75 122.4(8) . .
C73 C74 H74A 118.8 . .
C75 C74 H74A 118.8 . .
C50 C51 C48 116.5(11) . .
C50 C51 C52 123.7(13) . .
C48 C51 C52 119.8(13) . .
C74 C75 C76 116.1(10) . .
C74 C75 C78 123.3(9) . .
C76 C75 C78 120.6(10) . .
C62 C63 C64 118.5(9) . .
C62 C63 C65 119.9(12) . .
C64 C63 C65 121.6(12) . .
C62 C61 C60 121.6(10) . .
C62 C61 H61A 119.2 . .
C60 C61 H61A 119.2 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C24 C25 C20 120.7(10) . .
C24 C25 H25A 119.7 . .
C20 C25 H25A 119.7 . .
C11 C10 C9 120.2(10) . .
C11 C10 C13 118.4(10) . .
C9 C10 C13 121.4(11) . .
C25 C24 C23 120.5(10) . .
C25 C24 H24A 119.7 . .
C23 C24 H24A 119.7 . .
C50 C49 C46 119.7(11) . .
C50 C49 H49A 120.1 . .
C46 C49 H49A 120.1 . .
C77 C76 C75 120.6(10) . .
C77 C76 H76A 119.7 . .
C75 C76 H76A 119.7 . .
C10 C11 C12 120.1(10) . .
C10 C11 H11A 119.9 . .
C12 C11 H11A 119.9 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C49 C50 C51 122.8(11) . .
C49 C50 H50A 118.6 . .
C51 C50 H50A 118.6 . .
C61 C62 C63 121.2(10) . .
C61 C62 H62A 119.4 . .
C63 C62 H62A 119.4 . .
C63 C65 H65A 109.5 . .
C63 C65 H65B 109.5 . .
H65A C65 H65B 109.5 . .
C63 C65 H65C 109.5 . .
H65A C65 H65C 109.5 . .
H65B C65 H65C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C75 C78 H78A 109.5 . .
C75 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C75 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C23 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C23 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C79 N19 C82 127(2) . .
C79 N19 C80 114(2) . .
C82 N19 C80 118.7(18) . .
N19 C82 C83 108.1(16) . .
N19 C82 H82A 110.1 . .
C83 C82 H82A 110.1 . .
N19 C82 H82B 110.1 . .
C83 C82 H82B 110.1 . .
H82A C82 H82B 108.4 . .
C81 C80 N19 116.8(18) . .
C81 C80 H80A 108.1 . .
N19 C80 H80A 108.1 . .
C81 C80 H80B 108.1 . .
N19 C80 H80B 108.1 . .
H80A C80 H80B 107.3 . .
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 . .
N19 C79 O1 119(3) . .
N19 C79 H79A 120.7 . .
O1 C79 H79A 120.7 . .
C80 C81 H81A 109.5 . .
C80 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
C80 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
H3B O3 H3C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Co4 2.4029(14) .
Br2 Co2 2.3841(14) .
Co3 N14 1.892(6) .
Co3 N17 1.900(6) .
Co3 N11 1.910(7) .
Co3 N12 1.964(7) .
Co3 N15 1.969(6) .
Co3 N18 1.984(7) .
Co4 N16 1.998(6) .
Co4 N13 2.004(6) 2_655
Co4 N4 2.013(6) 2_655
Co1 N2 1.888(7) .
Co1 N5 1.915(7) .
Co1 N8 1.922(6) .
Co1 N6 1.961(6) .
Co1 N3 1.966(7) .
Co1 N9 1.974(6) .
Co2 N7 2.009(6) .
Co2 N1 2.009(6) 2_655
Co2 N10 2.010(6) .
N7 C27 1.352(9) .
N7 C28 1.369(10) .
N10 C40 1.355(10) .
N10 C41 1.388(9) .
N17 C53 1.327(9) .
N17 C54 1.386(11) .
N14 C66 1.351(8) .
N14 C67 1.375(9) .
N5 C14 1.294(10) .
N5 C15 1.386(9) .
N13 C66 1.349(9) .
N13 C68 1.376(8) .
N11 C40 1.325(10) .
N11 C42 1.379(9) .
N4 C14 1.355(10) .
N4 C16 1.379(9) .
N16 C53 1.362(9) .
N16 C55 1.368(10) .
N1 C1 1.363(10) .
N1 C2 1.372(11) .
N8 C27 1.315(9) .
N8 C30 1.358(10) .
N2 C1 1.332(10) .
N2 C3 1.376(11) .
N18 C57 1.290(11) .
N18 C58 1.473(10) .
N15 C70 1.295(10) .
N15 C71 1.478(8) .
N3 C5 1.307(12) .
N3 C6 1.471(10) .
N9 C31 1.296(9) .
N9 C32 1.463(10) .
N6 C18 1.292(11) .
N6 C19 1.471(10) .
N12 C44 1.317(11) .
N12 C45 1.473(10) .
C67 C68 1.385(9) .
C67 C70 1.426(9) .
C55 C54 1.376(10) .
C55 C56 1.493(11) .
C28 C30 1.374(10) .
C28 C29 1.506(10) .
C68 C69 1.502(10) .
C30 C31 1.425(10) .
C16 C15 1.368(12) .
C16 C17 1.494(10) .
C54 C57 1.409(11) .
C41 C42 1.357(13) .
C41 C43 1.482(11) .
C40 H40A 0.9300 .
C53 H53A 0.9300 .
C15 C18 1.443(11) .
C66 H66A 0.9300 .
C2 C3 1.385(12) .
C2 C4 1.480(13) .
C1 H1A 0.9300 .
C3 C5 1.433(12) .
C14 H14A 0.9300 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C18 H18A 0.9300 .
C27 H27A 0.9300 .
C58 C60 1.498(12) .
C58 H58A 0.9700 .
C58 H58B 0.9700 .
C70 H70A 0.9300 .
C47 C48 1.370(14) .
C47 C46 1.394(13) .
C47 H47A 0.9300 .
C72 C73 1.382(12) .
C72 C77 1.377(14) .
C72 C71 1.520(13) .
C44 C42 1.426(11) .
C44 H44A 0.9300 .
C5 H5A 0.9300 .
C60 C61 1.378(13) .
C60 C59 1.399(12) .
C35 C34 1.391(14) .
C35 C36 1.387(13) .
C35 H35A 0.9300 .
C19 C20 1.501(13) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C21 C22 1.407(14) .
C21 C20 1.399(13) .
C21 H21A 0.9300 .
C45 C46 1.503(13) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C33 C38 1.378(11) .
C33 C34 1.398(13) .
C33 C32 1.505(13) .
C46 C49 1.354(15) .
C36 C37 1.405(14) .
C36 C39 1.495(14) .
C57 H57A 0.9300 .
C31 H31A 0.9300 .
C59 C64 1.397(12) .
C59 H59A 0.9300 .
C20 C25 1.407(14) .
C48 C51 1.422(17) .
C48 H48A 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C38 C37 1.393(13) .
C38 H38A 0.9300 .
C34 H34A 0.9300 .
C22 C23 1.405(15) .
C22 H22A 0.9300 .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C23 C24 1.407(17) .
C23 C26 1.503(18) .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C6 C7 1.507(12) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C7 C8 1.388(14) .
C7 C12 1.403(12) .
C73 C74 1.393(14) .
C73 H73A 0.9300 .
C71 H71A 0.9700 .
C71 H71B 0.9700 .
C8 C9 1.381(13) .
C8 H8A 0.9300 .
C9 C10 1.375(16) .
C9 H9A 0.9300 .
C64 C63 1.402(16) .
C64 H64A 0.9300 .
C12 C11 1.418(13) .
C12 H12A 0.9300 .
C37 H37A 0.9300 .
C77 C76 1.408(16) .
C77 H77A 0.9300 .
C74 C75 1.409(16) .
C74 H74A 0.9300 .
C51 C50 1.364(19) .
C51 C52 1.517(18) .
C75 C76 1.415(13) .
C75 C78 1.462(17) .
C63 C62 1.382(18) .
C63 C65 1.505(15) .
C61 C62 1.377(16) .
C61 H61A 0.9300 .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C25 C24 1.398(16) .
C25 H25A 0.9300 .
C10 C11 1.358(18) .
C10 C13 1.542(15) .
C24 H24A 0.9300 .
C49 C50 1.402(17) .
C49 H49A 0.9300 .
C76 H76A 0.9300 .
C11 H11A 0.9300 .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C50 H50A 0.9300 .
C62 H62A 0.9300 .
C65 H65A 0.9600 .
C65 H65B 0.9600 .
C65 H65C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
O1 C79 1.39(3) .
N19 C79 1.35(3) .
N19 C82 1.36(2) .
N19 C80 1.52(2) .
C82 C83 1.58(3) .
C82 H82A 0.9700 .
C82 H82B 0.9700 .
C80 C81 1.38(3) .
C80 H80A 0.9700 .
C80 H80B 0.9700 .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
C79 H79A 0.9300 .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
O3 H3B 0.8501 .
O3 H3C 0.8498 .
