#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:49:02 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180483 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/52/7215272.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_7215272
loop_
_publ_author_name
'Béziau, Antoine'
'Baudron, Stéphane A.'
'Rasoloarison, Dimby'
'Hosseini, Mir Wais'
_publ_section_title
;
 Rigid yet flexible heteroleptic Co(iii) dipyrrin complexes for the
 construction of heterometallic 1- and 2-D coordination polymers
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4973
_journal_paper_doi               10.1039/c4ce00273c
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'C134 H116 Br10 Cd5 Co4 N24 O10, 10(C3 H7 N O), 2(C H4 O) '
_chemical_formula_sum            'C166 H194 Br10 Cd5 Co4 N34 O22'
_chemical_formula_weight         4614.37
_chemical_name_systematic
;
 ?
;
_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                102.464(2)
_cell_angle_beta                 105.322(2)
_cell_angle_gamma                94.702(2)
_cell_formula_units_Z            1
_cell_length_a                   12.1312(6)
_cell_length_b                   17.8056(8)
_cell_length_c                   22.2981(10)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.22
_cell_volume                     4486.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            136106
_diffrn_reflns_theta_full        29.37
_diffrn_reflns_theta_max         29.37
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    3.240
_exptl_absorpt_correction_T_max  0.8548
_exptl_absorpt_correction_T_min  0.7816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2302
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.055
_refine_diff_density_min         -1.777
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         23807
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0565P)²+12.7016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                14876
_reflns_number_total             23807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00273c1.cif
_cod_data_source_block           CP11
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

 Adding full bibliography for 7215264--7215273.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7215272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C -0.2957(4) 0.3404(3) 1.2620(2) 0.0272(11) Uani 1 1 d .
H1 H -0.3247 0.3812 1.2837 0.033 Uiso 1 1 calc R
C2 C -0.2587(5) 0.3416(3) 1.2073(3) 0.0357(13) Uani 1 1 d .
H2 H -0.2588 0.3823 1.1873 0.043 Uiso 1 1 calc R
C3 C -0.2227(5) 0.2719(3) 1.1895(2) 0.0325(12) Uani 1 1 d .
H3 H -0.1940 0.2558 1.1548 0.039 Uiso 1 1 calc R
C4 C -0.2375(4) 0.2289(3) 1.2339(2) 0.0241(11) Uani 1 1 d .
C5 C -0.2052(4) 0.1567(3) 1.2380(2) 0.0248(11) Uani 1 1 d .
C6 C -0.2146(4) 0.1186(3) 1.2854(2) 0.0224(10) Uani 1 1 d .
C7 C -0.1795(5) 0.0465(3) 1.2933(3) 0.0324(12) Uani 1 1 d .
H7 H -0.1445 0.0145 1.2674 0.039 Uiso 1 1 calc R
C8 C -0.2068(4) 0.0327(3) 1.3458(3) 0.0314(12) Uani 1 1 d .
H8 H -0.1934 -0.0103 1.3627 0.038 Uiso 1 1 calc R
C9 C -0.2586(4) 0.0954(3) 1.3695(2) 0.0274(11) Uani 1 1 d .
H9 H -0.2862 0.1001 1.4051 0.033 Uiso 1 1 calc R
C10 C -0.1564(5) 0.1179(3) 1.1865(2) 0.0272(11) Uani 1 1 d .
C11 C -0.0412(5) 0.1348(3) 1.1906(2) 0.0355(13) Uani 1 1 d .
H11 H 0.0091 0.1692 1.2268 0.043 Uiso 1 1 calc R
C12 C -0.0014(5) 0.0997(3) 1.1401(2) 0.0350(13) Uani 1 1 d .
H12 H 0.0762 0.1121 1.1432 0.042 Uiso 1 1 calc R
C13 C -0.2246(5) 0.0636(4) 1.1334(3) 0.0491(17) Uani 1 1 d .
H13 H -0.3018 0.0486 1.1298 0.059 Uiso 1 1 calc R
C14 C -0.1780(5) 0.0312(4) 1.0851(3) 0.0441(16) Uani 1 1 d .
H14 H -0.2261 -0.0050 1.0492 0.053 Uiso 1 1 calc R
C15 C -0.3998(4) 0.3888(3) 1.3942(2) 0.0240(11) Uani 1 1 d .
H15 H -0.3389 0.3963 1.4314 0.029 Uiso 1 1 calc R
C16 C -0.4706(5) 0.4450(3) 1.3797(3) 0.0326(12) Uani 1 1 d .
H16 H -0.4655 0.4948 1.4048 0.039 Uiso 1 1 calc R
C17 C -0.5485(4) 0.4117(3) 1.3212(3) 0.0313(12) Uani 1 1 d .
H17 H -0.6065 0.4350 1.2991 0.038 Uiso 1 1 calc R
C18 C -0.5251(4) 0.3351(3) 1.3002(2) 0.0252(11) Uani 1 1 d .
C19 C -0.5822(4) 0.2808(3) 1.2429(2) 0.0251(11) Uani 1 1 d .
C20 C -0.5586(4) 0.2049(3) 1.2273(2) 0.0270(11) Uani 1 1 d .
C21 C -0.6227(5) 0.1428(3) 1.1754(3) 0.0352(13) Uani 1 1 d .
H21 H -0.6850 0.1462 1.1417 0.042 Uiso 1 1 calc R
C22 C -0.5772(5) 0.0775(3) 1.1836(3) 0.0418(15) Uani 1 1 d .
H22 H -0.6020 0.0277 1.1568 0.050 Uiso 1 1 calc R
C23 C -0.4855(5) 0.0993(3) 1.2401(3) 0.0324(12) Uani 1 1 d .
H23 H -0.4392 0.0653 1.2569 0.039 Uiso 1 1 calc R
C24 C -0.6744(4) 0.3060(3) 1.1965(2) 0.0276(11) Uani 1 1 d .
C25 C -0.6495(4) 0.3407(3) 1.1510(2) 0.0279(11) Uani 1 1 d .
H25 H -0.5752 0.3445 1.1466 0.034 Uiso 1 1 calc R
C26 C -0.7350(4) 0.3696(3) 1.1119(2) 0.0279(11) Uani 1 1 d .
H26 H -0.7158 0.3934 1.0821 0.033 Uiso 1 1 calc R
C27 C -0.8692(5) 0.3290(4) 1.1572(3) 0.0463(16) Uani 1 1 d .
H27 H -0.9449 0.3234 1.1593 0.056 Uiso 1 1 calc R
C28 C -0.7877(5) 0.2994(4) 1.1983(3) 0.0491(18) Uani 1 1 d .
H28 H -0.8092 0.2750 1.2273 0.059 Uiso 1 1 calc R
C29 C -0.0925(5) 0.3436(4) 1.5102(3) 0.0417(14) Uani 1 1 d .
H29A H -0.0287 0.3273 1.4955 0.063 Uiso 1 1 calc R
H29B H -0.0827 0.3368 1.5528 0.063 Uiso 1 1 calc R
H29C H -0.0954 0.3974 1.5107 0.063 Uiso 1 1 calc R
C30 C -0.2034(4) 0.2954(3) 1.4658(2) 0.0281(11) Uani 1 1 d .
C31 C -0.2810(5) 0.2607(3) 1.4906(2) 0.0343(13) Uani 1 1 d .
H31 H -0.2618 0.2689 1.5350 0.041 Uiso 1 1 calc R
C32 C -0.3858(5) 0.2144(3) 1.4547(2) 0.0286(11) Uani 1 1 d .
C33 C -0.4642(5) 0.1792(4) 1.4872(3) 0.0440(15) Uani 1 1 d .
H33A H -0.5433 0.1803 1.4650 0.066 Uiso 1 1 calc R
H33B H -0.4468 0.2087 1.5309 0.066 Uiso 1 1 calc R
H33C H -0.4522 0.1264 1.4864 0.066 Uiso 1 1 calc R
C34 C -0.8063(4) 0.4298(3) 0.5878(2) 0.0261(11) Uani 1 1 d .
H34 H -0.7798 0.4236 0.5517 0.031 Uiso 1 1 calc R
C35 C -0.8605(4) 0.4927(3) 0.6098(3) 0.0301(12) Uani 1 1 d .
H35 H -0.8763 0.5343 0.5914 0.036 Uiso 1 1 calc R
C36 C -0.8854(5) 0.4809(3) 0.6637(3) 0.0306(12) Uani 1 1 d .
H36 H -0.9215 0.5129 0.6889 0.037 Uiso 1 1 calc R
C37 C -0.8461(4) 0.4108(3) 0.6741(2) 0.0229(10) Uani 1 1 d .
C38 C -0.8461(4) 0.3782(3) 0.7253(2) 0.0254(11) Uani 1 1 d .
C39 C -0.8064(4) 0.3087(3) 0.7331(2) 0.0250(11) Uani 1 1 d .
C40 C -0.8137(5) 0.2683(3) 0.7814(3) 0.0328(12) Uani 1 1 d .
H40 H -0.8394 0.2860 0.8170 0.039 Uiso 1 1 calc R
C41 C -0.7756(5) 0.1992(3) 0.7649(3) 0.0359(13) Uani 1 1 d .
H41 H -0.7715 0.1602 0.7870 0.043 Uiso 1 1 calc R
C42 C -0.7437(5) 0.1975(3) 0.7084(3) 0.0306(12) Uani 1 1 d .
H42 H -0.7138 0.1566 0.6876 0.037 Uiso 1 1 calc R
C43 C -0.8868(4) 0.4238(3) 0.7782(2) 0.0245(11) Uani 1 1 d .
C44 C -0.8079(5) 0.4669(3) 0.8343(2) 0.0303(12) Uani 1 1 d .
H44 H -0.7291 0.4663 0.8403 0.036 Uiso 1 1 calc R
C45 C -0.8462(4) 0.5107(3) 0.8811(2) 0.0283(11) Uani 1 1 d .
H45 H -0.7914 0.5389 0.9187 0.034 Uiso 1 1 calc R
C46 C -1.0330(5) 0.4744(4) 0.8216(3) 0.0470(17) Uani 1 1 d .
H46 H -1.1111 0.4768 0.8167 0.056 Uiso 1 1 calc R
C47 C -1.0020(5) 0.4284(4) 0.7720(3) 0.0500(17) Uani 1 1 d .
H47 H -1.0583 0.4008 0.7349 0.060 Uiso 1 1 calc R
C48 C -0.6506(5) 0.1404(3) 0.5742(2) 0.0286(11) Uani 1 1 d .
H48 H -0.7151 0.1287 0.5384 0.034 Uiso 1 1 calc R
C49 C -0.5731(5) 0.0883(3) 0.5898(3) 0.0339(13) Uani 1 1 d .
H49 H -0.5768 0.0374 0.5671 0.041 Uiso 1 1 calc R
C50 C -0.4919(5) 0.1275(3) 0.6447(3) 0.0337(13) Uani 1 1 d .
H50 H -0.4290 0.1080 0.6669 0.040 Uiso 1 1 calc R
C51 C -0.5197(4) 0.2031(3) 0.6625(2) 0.0245(11) Uani 1 1 d .
C52 C -0.4631(4) 0.2626(3) 0.7171(2) 0.0272(11) Uani 1 1 d .
C53 C -0.4910(4) 0.3360(3) 0.7313(2) 0.0271(11) Uani 1 1 d .
C54 C -0.4333(5) 0.4003(3) 0.7851(2) 0.0336(13) Uani 1 1 d .
H54 H -0.3698 0.3994 0.8191 0.040 Uiso 1 1 calc R
C55 C -0.4882(5) 0.4624(3) 0.7773(3) 0.0355(13) Uani 1 1 d .
H55 H -0.4696 0.5120 0.8045 0.043 Uiso 1 1 calc R
C56 C -0.5790(5) 0.4368(3) 0.7199(2) 0.0291(11) Uani 1 1 d .
H56 H -0.6303 0.4684 0.7034 0.035 Uiso 1 1 calc R
C57 C -0.3630(4) 0.2445(3) 0.7654(2) 0.0292(12) Uani 1 1 d .
C58 C -0.2502(5) 0.2663(4) 0.7688(3) 0.0481(17) Uani 1 1 d .
H58 H -0.2328 0.2910 0.7390 0.058 Uiso 1 1 calc R
C59 C -0.1620(5) 0.2514(4) 0.8168(3) 0.0472(16) Uani 1 1 d .
H59 H -0.0860 0.2667 0.8184 0.057 Uiso 1 1 calc R
C60 C -0.2907(5) 0.1949(4) 0.8562(3) 0.0482(17) Uani 1 1 d .
H60 H -0.3062 0.1698 0.8863 0.058 Uiso 1 1 calc R
C61 C -0.3826(5) 0.2076(4) 0.8102(3) 0.0484(17) Uani 1 1 d .
H61 H -0.4579 0.1911 0.8095 0.058 Uiso 1 1 calc R
C62 C -0.6150(5) 0.3418(4) 0.4652(3) 0.0420(15) Uani 1 1 d .
H62A H -0.6344 0.3924 0.4621 0.063 Uiso 1 1 calc R
H62B H -0.6327 0.3082 0.4229 0.063 Uiso 1 1 calc R
H62C H -0.5340 0.3463 0.4864 0.063 Uiso 1 1 calc R
C63 C -0.6842(5) 0.3081(3) 0.5032(2) 0.0281(11) Uani 1 1 d .
C64 C -0.7879(5) 0.2595(3) 0.4708(2) 0.0332(13) Uani 1 1 d .
H64 H -0.8111 0.2492 0.4262 0.040 Uiso 1 1 calc R
C65 C -0.8598(4) 0.2248(3) 0.4996(2) 0.0303(12) Uani 1 1 d .
C66 C -0.9707(5) 0.1739(4) 0.4600(3) 0.0436(15) Uani 1 1 d .
H66A H -0.9578 0.1207 0.4511 0.065 Uiso 1 1 calc R
H66B H -0.9982 0.1887 0.4204 0.065 Uiso 1 1 calc R
H66C H -1.0272 0.1796 0.4832 0.065 Uiso 1 1 calc R
C82 C 0.0003(7) 0.0855(4) 0.8073(3) 0.065(2) Uani 1 1 d .
H82A H -0.0791 0.0707 0.8046 0.098 Uiso 1 1 calc R
H82B H 0.0405 0.0414 0.8088 0.098 Uiso 1 1 calc R
H82C H 0.0042 0.1039 0.7704 0.098 Uiso 1 1 calc R
N1 N -0.2839(3) 0.2733(2) 1.27857(18) 0.0209(8) Uani 1 1 d .
N2 N -0.2633(3) 0.1478(2) 1.33399(18) 0.0197(8) Uani 1 1 d .
N3 N -0.0686(4) 0.0490(2) 1.08735(19) 0.0263(9) Uani 1 1 d .
N4 N -0.4316(3) 0.3231(2) 1.34723(18) 0.0207(8) Uani 1 1 d .
N5 N -0.4729(3) 0.1750(2) 1.26695(19) 0.0222(9) Uani 1 1 d .
N6 N -0.8446(4) 0.3650(2) 1.1147(2) 0.0257(9) Uani 1 1 d .
N7 N -0.7977(3) 0.3800(2) 0.62539(18) 0.0213(8) Uani 1 1 d .
N8 N -0.7619(3) 0.2622(2) 0.68864(18) 0.0222(9) Uani 1 1 d .
N9 N -0.9574(4) 0.5153(2) 0.87585(19) 0.0262(9) Uani 1 1 d .
N10 N -0.6195(3) 0.2093(2) 0.61751(19) 0.0227(9) Uani 1 1 d .
N11 N -0.5829(3) 0.3620(2) 0.69193(18) 0.0213(9) Uani 1 1 d .
N12 N -0.1815(4) 0.2164(3) 0.8604(2) 0.0308(10) Uani 1 1 d .
O1 O -0.4233(3) 0.19702(19) 1.39363(16) 0.0249(7) Uani 1 1 d .
O2 O -0.2172(3) 0.29332(19) 1.40674(15) 0.0232(7) Uani 1 1 d .
O3 O -0.8384(3) 0.23182(19) 0.56010(16) 0.0257(8) Uani 1 1 d .
O4 O -0.6406(3) 0.32986(19) 0.56372(15) 0.0246(7) Uani 1 1 d .
O10 O 0.0522(4) 0.1452(3) 0.8634(2) 0.0494(11) Uani 1 1 d .
H10 H 0.1215 0.1430 0.8759 0.074 Uiso 1 1 calc R
Co1 Co -0.34777(5) 0.23532(4) 1.33901(3) 0.01793(14) Uani 1 1 d .
Co2 Co -0.70732(5) 0.29546(4) 0.62327(3) 0.01913(14) Uani 1 1 d .
Br1 Br -0.17182(5) 0.05434(3) 0.92300(3) 0.03284(13) Uani 1 1 d .
Br2 Br 0.13363(4) 0.14512(3) 1.02636(2) 0.02445(11) Uani 1 1 d .
Br3 Br 0.09779(4) 0.32805(3) 0.94653(2) 0.02715(12) Uani 1 1 d .
Br4 Br -0.13558(4) 0.27766(3) 1.03150(2) 0.02843(12) Uani 1 1 d .
Br5 Br -0.83848(4) 0.54359(3) 1.04967(2) 0.02558(11) Uani 1 1 d .
Cd1 Cd 0.0000 0.0000 1.0000 0.02175(11) Uani 1 2 d S
Cd2 Cd -0.03449(3) 0.19609(2) 0.945882(17) 0.02507(9) Uani 1 1 d .
Cd3 Cd -0.98638(3) 0.411052(19) 1.038479(16) 0.02095(9) Uani 1 1 d .
C67 C 0.3494(6) 0.1732(4) 0.9545(4) 0.0551(18) Uani 1 1 d .
H67 H 0.3208 0.2121 0.9786 0.066 Uiso 1 1 calc R
C68 C 0.5023(8) 0.0971(5) 0.9476(5) 0.090(3) Uani 1 1 d .
H68A H 0.4873 0.0482 0.9577 0.134 Uiso 1 1 calc R
H68B H 0.5843 0.1127 0.9587 0.134 Uiso 1 1 calc R
H68C H 0.4688 0.0917 0.9025 0.134 Uiso 1 1 calc R
C69 C 0.5096(9) 0.1887(6) 1.0510(4) 0.100(3) Uani 1 1 d .
H69A H 0.4771 0.2344 1.0649 0.150 Uiso 1 1 calc R
H69B H 0.5909 0.2027 1.0576 0.150 Uiso 1 1 calc R
H69C H 0.4983 0.1518 1.0752 0.150 Uiso 1 1 calc R
N13 N 0.4530(5) 0.1543(4) 0.9830(3) 0.0570(15) Uani 1 1 d .
O5 O 0.2908(4) 0.1428(3) 0.8993(2) 0.0648(14) Uani 1 1 d .
C70 C 0.2767(7) 0.1589(4) 0.3203(4) 0.062(2) Uani 1 1 d .
H70 H 0.3505 0.1747 0.3185 0.075 Uiso 1 1 calc R
C71 C 0.3431(8) 0.0410(6) 0.3358(6) 0.108(4) Uani 1 1 d .
H71A H 0.3154 -0.0067 0.3030 0.162 Uiso 1 1 calc R
H71B H 0.3614 0.0298 0.3772 0.162 Uiso 1 1 calc R
H71C H 0.4111 0.0667 0.3302 0.162 Uiso 1 1 calc R
C72 C 0.1473(8) 0.0588(6) 0.3356(6) 0.111(4) Uani 1 1 d .
H72A H 0.0969 0.0976 0.3359 0.166 Uiso 1 1 calc R
H72B H 0.1594 0.0417 0.3746 0.166 Uiso 1 1 calc R
H72C H 0.1127 0.0154 0.2995 0.166 Uiso 1 1 calc R
N14 N 0.2549(5) 0.0908(4) 0.3310(3) 0.0658(17) Uani 1 1 d .
O6 O 0.2024(5) 0.2044(3) 0.3123(2) 0.0674(14) Uani 1 1 d .
C73 C 0.7826(10) 0.1026(6) 0.5753(7) 0.125(5) Uani 1 1 d D
H73 H 0.7265 0.1291 0.5881 0.150 Uiso 1 1 calc R
C74 C 0.9766(8) 0.0841(6) 0.5901(6) 0.110(4) Uani 1 1 d .
H74A H 1.0009 0.0598 0.6249 0.165 Uiso 1 1 calc R
H74B H 1.0420 0.1155 0.5869 0.165 Uiso 1 1 calc R
H74C H 0.9441 0.0447 0.5508 0.165 Uiso 1 1 calc R
C75 C 0.9179(11) 0.2133(8) 0.6403(4) 0.164(7) Uani 1 1 d .
H75A H 0.8493 0.2374 0.6329 0.245 Uiso 1 1 calc R
H75B H 0.9762 0.2412 0.6282 0.245 Uiso 1 1 calc R
H75C H 0.9457 0.2140 0.6850 0.245 Uiso 1 1 calc R
N15 N 0.8912(5) 0.1321(4) 0.6016(3) 0.0696(19) Uani 1 1 d .
O7 O 0.7512(12) 0.0384(7) 0.5324(6) 0.238(7) Uani 1 1 d D
C76 C 0.5657(9) 0.3807(6) 1.0430(5) 0.0942(12) Uani 1 1 d D
H76 H 0.6322 0.3572 1.0496 0.113 Uiso 1 1 calc R
C77 C 0.4050(8) 0.4118(6) 0.9680(5) 0.0942(12) Uani 1 1 d D
H77A H 0.3391 0.3757 0.9399 0.141 Uiso 1 1 calc R
H77B H 0.4214 0.4520 0.9477 0.141 Uiso 1 1 calc R
H77C H 0.3889 0.4345 1.0073 0.141 Uiso 1 1 calc R
C78 C 0.5450(8) 0.3295(6) 0.9347(5) 0.0942(12) Uani 1 1 d .
H78A H 0.4852 0.2900 0.9049 0.141 Uiso 1 1 calc R
H78B H 0.6073 0.3055 0.9555 0.141 Uiso 1 1 calc R
H78C H 0.5730 0.3633 0.9121 0.141 Uiso 1 1 calc R
N16 N 0.5001(7) 0.3729(5) 0.9810(4) 0.0942(12) Uani 1 1 d D
O8 O 0.5422(6) 0.4161(4) 1.0894(3) 0.0942(12) Uani 1 1 d .
C79 C 0.8715(10) 0.5556(8) 0.5738(6) 0.1262(17) Uani 1 1 d D
H79 H 0.9199 0.5619 0.5486 0.151 Uiso 1 1 calc R
C80 C 0.9862(9) 0.6683(8) 0.6560(6) 0.1262(17) Uani 1 1 d .
H80A H 1.0382 0.6636 0.6953 0.189 Uiso 1 1 calc R
H80B H 0.9547 0.7160 0.6635 0.189 Uiso 1 1 calc R
H80C H 1.0274 0.6684 0.6246 0.189 Uiso 1 1 calc R
C81 C 0.8287(9) 0.5726(8) 0.6642(5) 0.1262(17) Uani 1 1 d .
H81A H 0.8125 0.5173 0.6467 0.189 Uiso 1 1 calc R
H81B H 0.7575 0.5939 0.6584 0.189 Uiso 1 1 calc R
H81C H 0.8688 0.5837 0.7091 0.189 Uiso 1 1 calc R
N17 N 0.8964(8) 0.6054(7) 0.6332(5) 0.1262(17) Uani 1 1 d .
O9 O 0.7850(6) 0.5008(5) 0.5508(4) 0.1262(17) Uani 1 1 d D
C83 C 0.6612(11) 0.3947(9) 0.6325(6) 0.158(3) Uani 1 1 d .
H83A H 0.6549 0.4246 0.6724 0.237 Uiso 1 1 calc R
H83B H 0.6322 0.3410 0.6268 0.237 Uiso 1 1 calc R
H83C H 0.6170 0.4136 0.5978 0.237 Uiso 1 1 calc R
O11 O 0.7691(7) 0.4012(6) 0.6330(4) 0.158(3) Uani 1 1 d .
H11A H 0.7731 0.3865 0.5962 0.237 Uiso 1 1 calc R
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'
Cd Cd -0.8075 1.2024 '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 C1 C2 111.2(4) . .
N1 C1 H1 124.4 . .
C2 C1 H1 124.4 . .
C3 C2 C1 107.0(5) . .
C3 C2 H2 126.5 . .
C1 C2 H2 126.5 . .
C2 C3 C4 106.7(5) . .
C2 C3 H3 126.7 . .
C4 C3 H3 126.7 . .
C5 C4 N1 122.9(4) . .
C5 C4 C3 127.8(5) . .
N1 C4 C3 109.2(4) . .
C4 C5 C6 125.8(4) . .
C4 C5 C10 115.7(4) . .
C6 C5 C10 118.5(4) . .
N2 C6 C5 123.3(4) . .
N2 C6 C7 108.4(4) . .
C5 C6 C7 128.3(4) . .
C8 C7 C6 107.3(4) . .
C8 C7 H7 126.4 . .
C6 C7 H7 126.4 . .
C7 C8 C9 107.0(5) . .
C7 C8 H8 126.5 . .
C9 C8 H8 126.5 . .
N2 C9 C8 111.0(4) . .
N2 C9 H9 124.5 . .
C8 C9 H9 124.5 . .
C13 C10 C11 117.5(5) . .
C13 C10 C5 121.0(5) . .
C11 C10 C5 121.5(4) . .
C10 C11 C12 119.1(5) . .
C10 C11 H11 120.4 . .
C12 C11 H11 120.4 . .
N3 C12 C11 123.4(5) . .
N3 C12 H12 118.3 . .
C11 C12 H12 118.3 . .
C10 C13 C14 119.7(5) . .
C10 C13 H13 120.2 . .
C14 C13 H13 120.2 . .
N3 C14 C13 123.4(5) . .
N3 C14 H14 118.3 . .
C13 C14 H14 118.3 . .
N4 C15 C16 111.0(4) . .
N4 C15 H15 124.5 . .
C16 C15 H15 124.5 . .
C17 C16 C15 106.3(5) . .
C17 C16 H16 126.8 . .
C15 C16 H16 126.8 . .
C16 C17 C18 107.9(5) . .
C16 C17 H17 126.0 . .
C18 C17 H17 126.0 . .
C19 C18 N4 124.8(4) . .
C19 C18 C17 127.5(5) . .
N4 C18 C17 107.8(4) . .
C18 C19 C20 124.1(5) . .
C18 C19 C24 117.1(4) . .
C20 C19 C24 118.8(4) . .
C19 C20 N5 123.8(4) . .
C19 C20 C21 127.8(5) . .
N5 C20 C21 107.8(4) . .
C22 C21 C20 107.6(5) . .
C22 C21 H21 126.2 . .
C20 C21 H21 126.2 . .
C21 C22 C23 106.7(5) . .
C21 C22 H22 126.6 . .
C23 C22 H22 126.6 . .
N5 C23 C22 111.4(5) . .
N5 C23 H23 124.3 . .
C22 C23 H23 124.3 . .
C25 C24 C28 116.8(5) . .
C25 C24 C19 121.1(5) . .
C28 C24 C19 122.1(5) . .
C26 C25 C24 119.9(5) . .
C26 C25 H25 120.1 . .
C24 C25 H25 120.1 . .
N6 C26 C25 123.4(5) . .
N6 C26 H26 118.3 . .
C25 C26 H26 118.3 . .
N6 C27 C28 123.3(5) . .
N6 C27 H27 118.4 . .
C28 C27 H27 118.4 . .
C27 C28 C24 120.1(5) . .
C27 C28 H28 119.9 . .
C24 C28 H28 119.9 . .
C30 C29 H29A 109.5 . .
C30 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C30 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
O2 C30 C31 126.0(5) . .
O2 C30 C29 114.0(5) . .
C31 C30 C29 120.0(5) . .
C30 C31 C32 125.4(5) . .
C30 C31 H31 117.3 . .
C32 C31 H31 117.3 . .
O1 C32 C31 124.7(5) . .
O1 C32 C33 114.5(5) . .
C31 C32 C33 120.8(5) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N7 C34 C35 111.3(4) . .
N7 C34 H34 124.4 . .
C35 C34 H34 124.4 . .
C36 C35 C34 106.6(5) . .
C36 C35 H35 126.7 . .
C34 C35 H35 126.7 . .
C35 C36 C37 107.3(4) . .
C35 C36 H36 126.3 . .
C37 C36 H36 126.3 . .
C38 C37 N7 123.4(4) . .
C38 C37 C36 127.8(4) . .
N7 C37 C36 108.6(4) . .
C37 C38 C39 125.5(4) . .
C37 C38 C43 117.0(4) . .
C39 C38 C43 117.4(4) . .
C38 C39 N8 123.2(4) . .
C38 C39 C40 128.2(4) . .
N8 C39 C40 108.3(4) . .
C41 C40 C39 106.6(5) . .
C41 C40 H40 126.7 . .
C39 C40 H40 126.7 . .
C40 C41 C42 107.4(5) . .
C40 C41 H41 126.3 . .
C42 C41 H41 126.3 . .
N8 C42 C41 111.2(5) . .
N8 C42 H42 124.4 . .
C41 C42 H42 124.4 . .
C47 C43 C44 117.1(5) . .
C47 C43 C38 122.5(5) . .
C44 C43 C38 120.3(4) . .
C45 C44 C43 119.6(5) . .
C45 C44 H44 120.2 . .
C43 C44 H44 120.2 . .
N9 C45 C44 123.8(5) . .
N9 C45 H45 118.1 . .
C44 C45 H45 118.1 . .
N9 C46 C47 123.5(5) . .
N9 C46 H46 118.2 . .
C47 C46 H46 118.2 . .
C43 C47 C46 119.5(5) . .
C43 C47 H47 120.3 . .
C46 C47 H47 120.3 . .
N10 C48 C49 111.4(5) . .
N10 C48 H48 124.3 . .
C49 C48 H48 124.3 . .
C50 C49 C48 106.0(5) . .
C50 C49 H49 127.0 . .
C48 C49 H49 127.0 . .
C49 C50 C51 108.0(5) . .
C49 C50 H50 126.0 . .
C51 C50 H50 126.0 . .
N10 C51 C52 123.3(4) . .
N10 C51 C50 108.4(4) . .
C52 C51 C50 128.2(5) . .
C53 C52 C51 126.2(5) . .
C53 C52 C57 116.5(5) . .
C51 C52 C57 117.4(5) . .
C52 C53 N11 123.7(5) . .
C52 C53 C54 128.5(5) . .
N11 C53 C54 107.7(4) . .
C55 C54 C53 107.5(5) . .
C55 C54 H54 126.2 . .
C53 C54 H54 126.2 . .
C54 C55 C56 106.5(5) . .
C54 C55 H55 126.7 . .
C56 C55 H55 126.7 . .
N11 C56 C55 112.1(5) . .
N11 C56 H56 123.9 . .
C55 C56 H56 123.9 . .
C61 C57 C58 117.2(5) . .
C61 C57 C52 119.9(5) . .
C58 C57 C52 122.8(5) . .
C57 C58 C59 119.8(5) . .
C57 C58 H58 120.1 . .
C59 C58 H58 120.1 . .
N12 C59 C58 122.9(6) . .
N12 C59 H59 118.6 . .
C58 C59 H59 118.6 . .
N12 C60 C61 123.7(5) . .
N12 C60 H60 118.1 . .
C61 C60 H60 118.1 . .
C57 C61 C60 119.6(5) . .
C57 C61 H61 120.2 . .
C60 C61 H61 120.2 . .
C63 C62 H62A 109.5 . .
C63 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C63 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O4 C63 C64 126.0(5) . .
O4 C63 C62 114.7(5) . .
C64 C63 C62 119.3(5) . .
C63 C64 C65 125.2(5) . .
C63 C64 H64 117.4 . .
C65 C64 H64 117.4 . .
O3 C65 C64 124.8(5) . .
O3 C65 C66 114.4(5) . .
C64 C65 C66 120.8(5) . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
O10 C82 H82A 109.5 . .
O10 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
O10 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C1 N1 C4 105.9(4) . .
C1 N1 Co1 127.0(3) . .
C4 N1 Co1 125.8(3) . .
C9 N2 C6 106.4(4) . .
C9 N2 Co1 126.4(3) . .
C6 N2 Co1 126.2(3) . .
C14 N3 C12 116.8(4) . .
C14 N3 Cd1 121.4(3) . .
C12 N3 Cd1 121.7(3) . .
C15 N4 C18 107.0(4) . .
C15 N4 Co1 126.4(3) . .
C18 N4 Co1 125.8(3) . .
C23 N5 C20 106.5(4) . .
C23 N5 Co1 127.0(3) . .
C20 N5 Co1 125.9(3) . .
C27 N6 C26 116.4(5) . .
C27 N6 Cd3 124.1(4) . .
C26 N6 Cd3 119.3(3) . .
C34 N7 C37 106.2(4) . .
C34 N7 Co2 126.1(3) . .
C37 N7 Co2 126.5(3) . .
C42 N8 C39 106.5(4) . .
C42 N8 Co2 126.7(3) . .
C39 N8 Co2 125.6(3) . .
C46 N9 C45 116.5(4) . .
C46 N9 Cd3 122.7(3) . 2_367
C45 N9 Cd3 120.8(3) . 2_367
C48 N10 C51 106.2(4) . .
C48 N10 Co2 127.1(3) . .
C51 N10 Co2 126.1(3) . .
C56 N11 C53 106.1(4) . .
C56 N11 Co2 127.5(3) . .
C53 N11 Co2 125.0(3) . .
C59 N12 C60 116.8(5) . .
C59 N12 Cd2 123.9(4) . .
C60 N12 Cd2 119.2(4) . .
C32 O1 Co1 124.7(3) . .
C30 O2 Co1 123.6(3) . .
C65 O3 Co2 124.5(3) . .
C63 O4 Co2 123.9(3) . .
C82 O10 H10 109.5 . .
O1 Co1 O2 95.41(14) . .
O1 Co1 N1 175.19(16) . .
O2 Co1 N1 88.89(15) . .
O1 Co1 N2 90.58(15) . .
O2 Co1 N2 87.96(15) . .
N1 Co1 N2 91.74(16) . .
O1 Co1 N5 87.73(16) . .
O2 Co1 N5 176.13(15) . .
N1 Co1 N5 88.06(17) . .
N2 Co1 N5 89.76(17) . .
O1 Co1 N4 87.86(15) . .
O2 Co1 N4 90.89(15) . .
N1 Co1 N4 89.91(16) . .
N2 Co1 N4 177.97(16) . .
N5 Co1 N4 91.48(16) . .
O3 Co2 O4 95.54(14) . .
O3 Co2 N11 175.14(15) . .
O4 Co2 N11 88.43(15) . .
O3 Co2 N8 88.84(16) . .
O4 Co2 N8 175.14(16) . .
N11 Co2 N8 87.31(16) . .
O3 Co2 N7 87.73(15) . .
O4 Co2 N7 90.67(15) . .
N11 Co2 N7 89.43(16) . .
N8 Co2 N7 91.62(16) . .
O3 Co2 N10 90.48(16) . .
O4 Co2 N10 88.13(15) . .
N11 Co2 N10 92.46(17) . .
N8 Co2 N10 89.73(16) . .
N7 Co2 N10 177.73(17) . .
Cd1 Br1 Cd2 91.962(17) . .
Cd2 Br2 Cd1 92.029(17) . .
Cd2 Br3 Cd3 89.663(18) . 1_655
Cd2 Br4 Cd3 87.490(18) . 1_655
Cd3 Br5 Cd3 89.446(17) . 2_367
N3 Cd1 N3 180.00(11) 2_557 .
N3 Cd1 Br1 90.55(11) 2_557 .
N3 Cd1 Br1 89.45(11) . .
N3 Cd1 Br1 89.45(11) 2_557 2_557
N3 Cd1 Br1 90.55(11) . 2_557
Br1 Cd1 Br1 180.0 . 2_557
N3 Cd1 Br2 91.83(10) 2_557 .
N3 Cd1 Br2 88.17(10) . .
Br1 Cd1 Br2 87.592(15) . .
Br1 Cd1 Br2 92.408(15) 2_557 .
N3 Cd1 Br2 88.17(10) 2_557 2_557
N3 Cd1 Br2 91.83(10) . 2_557
Br1 Cd1 Br2 92.409(15) . 2_557
Br1 Cd1 Br2 87.592(15) 2_557 2_557
Br2 Cd1 Br2 180.0 . 2_557
N12 Cd2 Br2 168.12(11) . .
N12 Cd2 Br3 89.66(11) . .
Br2 Cd2 Br3 96.104(19) . .
N12 Cd2 Br4 89.56(11) . .
Br2 Cd2 Br4 100.573(19) . .
Br3 Cd2 Br4 91.983(18) . .
N12 Cd2 Br1 84.46(11) . .
Br2 Cd2 Br1 88.332(18) . .
Br3 Cd2 Br1 170.17(2) . .
Br4 Cd2 Br1 95.83(2) . .
N9 Cd3 N6 89.34(14) 2_367 .
N9 Cd3 Br3 174.98(10) 2_367 1_455
N6 Cd3 Br3 86.42(10) . 1_455
N9 Cd3 Br5 86.66(10) 2_367 .
N6 Cd3 Br5 93.24(10) . .
Br3 Cd3 Br5 90.903(18) 1_455 .
N9 Cd3 Br5 90.29(10) 2_367 2_367
N6 Cd3 Br5 176.16(10) . 2_367
Br3 Cd3 Br5 94.121(18) 1_455 2_367
Br5 Cd3 Br5 90.554(17) . 2_367
N9 Cd3 Br4 91.77(10) 2_367 1_455
N6 Cd3 Br4 85.69(10) . 1_455
Br3 Cd3 Br4 90.584(18) 1_455 1_455
Br5 Cd3 Br4 178.113(19) . 1_455
Br5 Cd3 Br4 90.498(18) 2_367 1_455
O5 C67 N13 124.7(7) . .
O5 C67 H67 117.7 . .
N13 C67 H67 117.7 . .
N13 C68 H68A 109.5 . .
N13 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
N13 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
N13 C69 H69A 109.5 . .
N13 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
N13 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C67 N13 C68 119.9(7) . .
C67 N13 C69 119.9(7) . .
C68 N13 C69 120.1(7) . .
O6 C70 N14 123.3(7) . .
O6 C70 H70 118.4 . .
N14 C70 H70 118.4 . .
N14 C71 H71A 109.5 . .
N14 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
N14 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
N14 C72 H72A 109.5 . .
N14 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
N14 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C70 N14 C72 125.1(7) . .
C70 N14 C71 119.3(7) . .
C72 N14 C71 115.6(7) . .
O7 C73 N15 121.9(13) . .
O7 C73 H73 119.1 . .
N15 C73 H73 119.1 . .
N15 C74 H74A 109.5 . .
N15 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
N15 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
N15 C75 H75A 109.5 . .
N15 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
N15 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C73 N15 C74 117.9(9) . .
C73 N15 C75 117.6(9) . .
C74 N15 C75 124.4(8) . .
O8 C76 N16 123.8(11) . .
O8 C76 H76 118.1 . .
N16 C76 H76 118.1 . .
N16 C77 H77A 109.5 . .
N16 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
N16 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
N16 C78 H78A 109.5 . .
N16 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
N16 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
C76 N16 C77 120.6(9) . .
C76 N16 C78 113.7(9) . .
C77 N16 C78 125.4(9) . .
O9 C79 N17 123.7(12) . .
O9 C79 H79 118.1 . .
N17 C79 H79 118.1 . .
N17 C80 H80A 109.5 . .
N17 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
N17 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
N17 C81 H81A 109.5 . .
N17 C81 H81B 109.5 . .
H81A C81 H81B 109.5 . .
N17 C81 H81C 109.5 . .
H81A C81 H81C 109.5 . .
H81B C81 H81C 109.5 . .
C79 N17 C81 105.2(11) . .
C79 N17 C80 123.1(11) . .
C81 N17 C80 131.0(11) . .
O11 C83 H83A 109.5 . .
O11 C83 H83B 109.5 . .
H83A C83 H83B 109.5 . .
O11 C83 H83C 109.5 . .
H83A C83 H83C 109.5 . .
H83B C83 H83C 109.5 . .
C83 O11 H11A 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.333(6) .
C1 C2 1.410(7) .
C1 H1 0.9300 .
C2 C3 1.363(8) .
C2 H2 0.9300 .
C3 C4 1.414(7) .
C3 H3 0.9300 .
C4 C5 1.389(7) .
C4 N1 1.401(6) .
C5 C6 1.397(7) .
C5 C10 1.495(6) .
C6 N2 1.393(6) .
C6 C7 1.417(7) .
C7 C8 1.362(7) .
C7 H7 0.9300 .
C8 C9 1.400(7) .
C8 H8 0.9300 .
C9 N2 1.343(6) .
C9 H9 0.9300 .
C10 C13 1.370(7) .
C10 C11 1.378(7) .
C11 C12 1.389(7) .
C11 H11 0.9300 .
C12 N3 1.332(6) .
C12 H12 0.9300 .
C13 C14 1.385(7) .
C13 H13 0.9300 .
C14 N3 1.325(7) .
C14 H14 0.9300 .
C15 N4 1.341(6) .
C15 C16 1.406(7) .
C15 H15 0.9300 .
C16 C17 1.365(8) .
C16 H16 0.9300 .
C17 C18 1.419(7) .
C17 H17 0.9300 .
C18 C19 1.392(7) .
C18 N4 1.393(6) .
C19 C20 1.393(7) .
C19 C24 1.481(7) .
C20 N5 1.397(6) .
C20 C21 1.414(7) .
C21 C22 1.355(8) .
C21 H21 0.9300 .
C22 C23 1.397(8) .
C22 H22 0.9300 .
C23 N5 1.329(6) .
C23 H23 0.9300 .
C24 C25 1.380(7) .
C24 C28 1.382(7) .
C25 C26 1.379(7) .
C25 H25 0.9300 .
C26 N6 1.345(6) .
C26 H26 0.9300 .
C27 N6 1.334(7) .
C27 C28 1.381(8) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.505(7) .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 O2 1.275(6) .
C30 C31 1.378(8) .
C31 C32 1.393(8) .
C31 H31 0.9300 .
C32 O1 1.275(6) .
C32 C33 1.511(7) .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 N7 1.338(6) .
C34 C35 1.409(7) .
C34 H34 0.9300 .
C35 C36 1.367(7) .
C35 H35 0.9300 .
C36 C37 1.414(7) .
C36 H36 0.9300 .
C37 C38 1.389(7) .
C37 N7 1.399(6) .
C38 C39 1.391(7) .
C38 C43 1.501(6) .
C39 N8 1.401(6) .
C39 C40 1.435(7) .
C40 C41 1.361(8) .
C40 H40 0.9300 .
C41 C42 1.408(7) .
C41 H41 0.9300 .
C42 N8 1.333(6) .
C42 H42 0.9300 .
C43 C47 1.378(8) .
C43 C44 1.380(7) .
C44 C45 1.370(7) .
C44 H44 0.9300 .
C45 N9 1.335(6) .
C45 H45 0.9300 .
C46 N9 1.326(7) .
C46 C47 1.385(8) .
C46 H46 0.9300 .
C47 H47 0.9300 .
C48 N10 1.342(6) .
C48 C49 1.405(7) .
C48 H48 0.9300 .
C49 C50 1.356(8) .
C49 H49 0.9300 .
C50 C51 1.414(7) .
C50 H50 0.9300 .
C51 N10 1.383(6) .
C51 C52 1.400(7) .
C52 C53 1.369(7) .
C52 C57 1.504(7) .
C53 N11 1.404(7) .
C53 C54 1.439(7) .
C54 C55 1.356(8) .
C54 H54 0.9300 .
C55 C56 1.407(7) .
C55 H55 0.9300 .
C56 N11 1.335(6) .
C56 H56 0.9300 .
C57 C61 1.367(8) .
C57 C58 1.369(8) .
C58 C59 1.387(8) .
C58 H58 0.9300 .
C59 N12 1.321(7) .
C59 H59 0.9300 .
C60 N12 1.323(7) .
C60 C61 1.373(8) .
C60 H60 0.9300 .
C61 H61 0.9300 .
C62 C63 1.516(7) .
C62 H62A 0.9600 .
C62 H62B 0.9600 .
C62 H62C 0.9600 .
C63 O4 1.271(6) .
C63 C64 1.388(8) .
C64 C65 1.390(8) .
C64 H64 0.9300 .
C65 O3 1.280(6) .
C65 C66 1.496(7) .
C66 H66A 0.9600 .
C66 H66B 0.9600 .
C66 H66C 0.9600 .
C82 O10 1.411(8) .
C82 H82A 0.9600 .
C82 H82B 0.9600 .
C82 H82C 0.9600 .
N1 Co1 1.932(4) .
N2 Co1 1.933(4) .
N3 Cd1 2.343(4) .
N4 Co1 1.935(4) .
N5 Co1 1.934(4) .
N6 Cd3 2.409(4) .
N7 Co2 1.933(4) .
N8 Co2 1.932(4) .
N9 Cd3 2.363(4) 2_367
N10 Co2 1.938(4) .
N11 Co2 1.931(4) .
N12 Cd2 2.356(4) .
O1 Co1 1.906(3) .
O2 Co1 1.911(3) .
O3 Co2 1.905(3) .
O4 Co2 1.906(3) .
O10 H10 0.8200 .
Br1 Cd1 2.7176(5) .
Br1 Cd2 2.7770(6) .
Br2 Cd2 2.6974(6) .
Br2 Cd1 2.7936(5) .
Br3 Cd2 2.7296(6) .
Br3 Cd3 2.7343(6) 1_655
Br4 Cd2 2.7550(6) .
Br4 Cd3 2.8157(6) 1_655
Br5 Cd3 2.7687(6) .
Br5 Cd3 2.7910(6) 2_367
Cd1 N3 2.343(4) 2_557
Cd1 Br1 2.7176(5) 2_557
Cd1 Br2 2.7936(5) 2_557
Cd3 N9 2.363(4) 2_367
Cd3 Br3 2.7343(6) 1_455
Cd3 Br5 2.7910(6) 2_367
Cd3 Br4 2.8157(6) 1_455
C67 O5 1.224(8) .
C67 N13 1.354(9) .
C67 H67 0.9300 .
C68 N13 1.422(10) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 N13 1.458(10) .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 O6 1.264(8) .
C70 N14 1.304(9) .
C70 H70 0.9300 .
C71 N14 1.441(10) .
C71 H71A 0.9600 .
C71 H71B 0.9600 .
C71 H71C 0.9600 .
C72 N14 1.420(10) .
C72 H72A 0.9600 .
C72 H72B 0.9600 .
C72 H72C 0.9600 .
C73 O7 1.277(12) .
C73 N15 1.304(11) .
C73 H73 0.9300 .
C74 N15 1.437(11) .
C74 H74A 0.9600 .
C74 H74B 0.9600 .
C74 H74C 0.9600 .
C75 N15 1.475(14) .
C75 H75A 0.9600 .
C75 H75B 0.9600 .
C75 H75C 0.9600 .
C76 O8 1.206(11) .
C76 N16 1.371(10) .
C76 H76 0.9300 .
C77 N16 1.392(8) .
C77 H77A 0.9600 .
C77 H77B 0.9600 .
C77 H77C 0.9600 .
C78 N16 1.407(11) .
C78 H78A 0.9600 .
C78 H78B 0.9600 .
C78 H78C 0.9600 .
C79 O9 1.283(11) .
C79 N17 1.367(15) .
C79 H79 0.9300 .
C80 N17 1.401(14) .
C80 H80A 0.9600 .
C80 H80B 0.9600 .
C80 H80C 0.9600 .
C81 N17 1.373(13) .
C81 H81A 0.9600 .
C81 H81B 0.9600 .
C81 H81C 0.9600 .
C83 O11 1.301(13) .
C83 H83A 0.9600 .
C83 H83B 0.9600 .
C83 H83C 0.9600 .
O11 H11A 0.8200 .
