#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:54:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180404 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/73/7207325.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_7207325
loop_
_publ_author_name
'Liu, Guang-Xiang'
'Xu, Heng'
'Zhou, Hong'
'Nishihara, Sadafumi'
'Ren, Xiao-Ming'
_publ_section_title
;
 Temperature-induced assembly of MOF polymorphs: Syntheses, structures and
 physical properties
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1856
_journal_paper_doi               10.1039/c1ce05369h
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         'C66 H57 Br3 Co3 N12 O12, 0.73(H2 O)'
_chemical_formula_sum            'C66 H58.46 Br3 Co3 N12 O12.73'
_chemical_formula_weight         1639.85
_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                111.6570(10)
_cell_angle_beta                 97.4360(10)
_cell_angle_gamma                102.7300(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3734(13)
_cell_length_b                   16.6806(16)
_cell_length_c                   16.8150(15)
_cell_measurement_reflns_used    5043
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      2.24
_cell_volume                     3307.4(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16523
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.628
_exptl_absorpt_correction_T_max  0.6215
_exptl_absorpt_correction_T_min  0.5711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1649
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.278
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         11426
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0476
_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)+(0.0674P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                7993
_reflns_number_total             11426
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05369h.txt
_cod_data_source_block           cec2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7207325
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
Co1 Co 0.20523(4) 0.98206(4) 0.78885(4) 0.03739(15) Uani 1 1 d .
Co2 Co -0.26179(5) 0.53931(4) 0.92128(4) 0.04349(17) Uani 1 1 d .
Co3 Co 0.64235(4) 1.29295(4) 0.46587(4) 0.03732(16) Uani 1 1 d .
N1 N -0.3202(3) 0.4048(2) 0.8573(2) 0.0441(9) Uani 1 1 d .
N2 N -0.3284(3) 0.2627(2) 0.7851(2) 0.0420(9) Uani 1 1 d .
N3 N 0.0420(3) 0.1435(2) 0.9350(2) 0.0422(9) Uani 1 1 d .
N4 N 0.1486(3) 0.0752(2) 0.8663(2) 0.0427(9) Uani 1 1 d .
N5 N -0.4965(3) -0.0309(3) 0.8569(3) 0.0503(10) Uani 1 1 d .
N6 N -0.6527(3) -0.0101(3) 0.8550(2) 0.0454(9) Uani 1 1 d .
N7 N 0.7796(3) 1.2738(2) 0.5134(2) 0.0438(9) Uani 1 1 d .
N8 N 0.9248(3) 1.2327(2) 0.5273(2) 0.0412(9) Uani 1 1 d .
N9 N 1.2842(3) 1.3879(3) 0.8195(2) 0.0471(9) Uani 1 1 d .
N10 N 1.2437(3) 1.4331(3) 0.9490(2) 0.0477(9) Uani 1 1 d .
N11 N 1.3228(3) 1.4306(3) 0.4384(3) 0.0496(10) Uani 1 1 d .
N12 N 1.3350(3) 1.5721(2) 0.4636(2) 0.0452(9) Uani 1 1 d .
O1 O 0.1322(3) 0.8541(2) 0.7493(2) 0.0598(9) Uani 1 1 d .
O2 O 0.0175(3) 0.8625(2) 0.8346(2) 0.0722(11) Uani 1 1 d .
O3 O -0.1358(3) 0.5920(2) 0.8883(2) 0.0647(10) Uani 1 1 d .
O4 O -0.0671(3) 0.4775(3) 0.8435(3) 0.0869(13) Uani 1 1 d .
O5 O 0.2087(2) 0.9896(2) 0.6756(2) 0.0505(8) Uani 1 1 d .
O6 O 0.3323(3) 1.1183(2) 0.7590(2) 0.0556(8) Uani 1 1 d .
O7 O 0.5119(2) 1.2042(2) 0.4546(2) 0.0540(8) Uani 1 1 d .
O8 O 0.5676(3) 1.2533(2) 0.5984(2) 0.0611(9) Uani 1 1 d .
O9 O 0.6545(2) 1.2659(2) 0.34059(19) 0.0467(7) Uani 1 1 d .
O10 O 0.5162(3) 1.3163(2) 0.3552(2) 0.0648(10) Uani 1 1 d .
O11 O 0.3421(3) 1.3882(3) 0.1152(3) 0.0742(11) Uani 1 1 d .
O12 O 0.4636(3) 1.4599(3) 0.0687(3) 0.0887(13) Uani 1 1 d .
O1W O 0.7666(7) 0.7713(6) 0.8167(6) 0.171(6) Uani 0.728(16) 1 d P
H1WA H 0.8302 0.7778 0.8124 0.256 Uiso 0.728(16) 1 d PR
H1WB H 0.7495 0.7294 0.8340 0.256 Uiso 0.728(16) 1 d PR
Br1 Br 0.14778(7) 0.51048(5) 0.60760(6) 0.1250(4) Uani 1 1 d .
Br2 Br 0.10722(4) 0.99838(4) 0.35651(3) 0.06701(18) Uani 1 1 d .
Br3 Br 0.74910(4) 1.26576(4) 0.03508(4) 0.07218(19) Uani 1 1 d .
C1 C 0.0670(4) 0.8210(3) 0.7854(3) 0.0493(12) Uani 1 1 d .
C2 C 0.0506(3) 0.7223(3) 0.7640(3) 0.0397(10) Uani 1 1 d .
C3 C 0.0973(4) 0.6706(3) 0.7033(3) 0.0502(12) Uani 1 1 d .
H3 H 0.1371 0.6956 0.6723 0.060 Uiso 1 1 calc R
C4 C 0.0840(4) 0.5823(3) 0.6898(4) 0.0629(14) Uani 1 1 d .
C5 C 0.0286(4) 0.5444(3) 0.7367(4) 0.0644(15) Uani 1 1 d .
H5 H 0.0235 0.4852 0.7284 0.077 Uiso 1 1 calc R
C6 C -0.0191(3) 0.5944(3) 0.7959(3) 0.0442(11) Uani 1 1 d .
C7 C -0.0095(3) 0.6823(3) 0.8078(3) 0.0397(10) Uani 1 1 d .
H7 H -0.0443 0.7155 0.8461 0.048 Uiso 1 1 calc R
C8 C -0.0786(4) 0.5501(3) 0.8458(3) 0.0546(12) Uani 1 1 d .
C9 C 0.2786(4) 1.0613(3) 0.6862(3) 0.0429(11) Uani 1 1 d .
C10 C 0.2921(3) 1.0760(3) 0.6047(3) 0.0382(10) Uani 1 1 d .
C11 C 0.2112(3) 1.0344(3) 0.5304(3) 0.0432(11) Uani 1 1 d .
H11 H 0.1491 0.9955 0.5296 0.052 Uiso 1 1 calc R
C12 C 0.2230(3) 1.0510(3) 0.4572(3) 0.0443(11) Uani 1 1 d .
C13 C 0.3156(3) 1.1049(3) 0.4543(3) 0.0414(10) Uani 1 1 d .
H13 H 0.3228 1.1135 0.4036 0.050 Uiso 1 1 calc R
C14 C 0.3984(3) 1.1462(3) 0.5293(3) 0.0371(10) Uani 1 1 d .
C15 C 0.3858(3) 1.1332(3) 0.6048(3) 0.0394(10) Uani 1 1 d .
H15 H 0.4398 1.1625 0.6555 0.047 Uiso 1 1 calc R
C16 C 0.5006(3) 1.2053(3) 0.5294(3) 0.0400(10) Uani 1 1 d .
C17 C 0.5808(4) 1.2931(3) 0.3124(3) 0.0447(11) Uani 1 1 d .
C18 C 0.5766(3) 1.3019(3) 0.2263(3) 0.0397(10) Uani 1 1 d .
C19 C 0.6503(3) 1.2794(3) 0.1771(3) 0.0423(10) Uani 1 1 d .
H19 H 0.6990 1.2530 0.1937 0.051 Uiso 1 1 calc R
C20 C 0.6492(4) 1.2970(3) 0.1037(3) 0.0468(11) Uani 1 1 d .
C21 C 0.5813(4) 1.3379(3) 0.0784(3) 0.0526(12) Uani 1 1 d .
H21 H 0.5856 1.3524 0.0304 0.063 Uiso 1 1 calc R
C22 C 0.5058(4) 1.3575(3) 0.1257(3) 0.0475(11) Uani 1 1 d .
C23 C 0.5029(3) 1.3378(3) 0.1983(3) 0.0438(11) Uani 1 1 d .
H23 H 0.4506 1.3489 0.2287 0.053 Uiso 1 1 calc R
C24 C 0.4325(4) 1.4046(4) 0.1004(3) 0.0600(13) Uani 1 1 d .
C25 C -0.2744(3) 0.3492(3) 0.8087(3) 0.0434(11) Uani 1 1 d .
H25 H -0.2123 0.3674 0.7925 0.052 Uiso 1 1 calc R
C26 C -0.4090(3) 0.3508(3) 0.8652(3) 0.0433(11) Uani 1 1 d .
H26 H -0.4575 0.3714 0.8962 0.052 Uiso 1 1 calc R
C27 C -0.4146(3) 0.2639(3) 0.8210(3) 0.0460(11) Uani 1 1 d .
H27 H -0.4671 0.2140 0.8158 0.055 Uiso 1 1 calc R
C28 C 0.0515(3) 0.0664(3) 0.8798(3) 0.0398(10) Uani 1 1 d .
H28 H -0.0030 0.0127 0.8537 0.048 Uiso 1 1 calc R
C29 C 0.2023(4) 0.1639(3) 0.9178(4) 0.0721(17) Uani 1 1 d .
H29 H 0.2725 0.1909 0.9218 0.086 Uiso 1 1 calc R
C30 C 0.1393(4) 0.2058(3) 0.9613(4) 0.0761(18) Uani 1 1 d .
H30 H 0.1576 0.2656 1.0016 0.091 Uiso 1 1 calc R
C31 C -0.5984(3) -0.0640(3) 0.8160(3) 0.0495(12) Uani 1 1 d .
H31 H -0.6274 -0.1180 0.7665 0.059 Uiso 1 1 calc R
C32 C -0.5807(4) 0.0608(3) 0.9254(3) 0.0543(12) Uani 1 1 d .
H32 H -0.5960 0.1097 0.9655 0.065 Uiso 1 1 calc R
C33 C -0.4843(4) 0.0481(3) 0.9270(3) 0.0557(13) Uani 1 1 d .
H33 H -0.4219 0.0858 0.9678 0.067 Uiso 1 1 calc R
C34 C -0.2984(4) 0.1841(3) 0.7298(3) 0.0505(12) Uani 1 1 d .
H34A H -0.2386 0.2046 0.7080 0.061 Uiso 1 1 calc R
H34B H -0.3565 0.1455 0.6796 0.061 Uiso 1 1 calc R
C35 C -0.0916(4) 0.2468(3) 0.8501(4) 0.0619(14) Uani 1 1 d .
H35A H -0.1009 0.2989 0.8945 0.093 Uiso 1 1 calc R
H35B H -0.0997 0.2525 0.7950 0.093 Uiso 1 1 calc R
H35C H -0.0223 0.2423 0.8666 0.093 Uiso 1 1 calc R
C36 C -0.0514(3) 0.1612(3) 0.9668(3) 0.0479(11) Uani 1 1 d .
H36A H -0.0400 0.2258 0.9943 0.058 Uiso 1 1 calc R
H36B H -0.0603 0.1381 1.0114 0.058 Uiso 1 1 calc R
C37 C -0.2013(4) -0.0053(4) 0.9472(4) 0.0700(16) Uani 1 1 d .
H37A H -0.1265 0.0059 0.9636 0.105 Uiso 1 1 calc R
H37B H -0.2347 -0.0690 0.9168 0.105 Uiso 1 1 calc R
H37C H -0.2273 0.0183 0.9991 0.105 Uiso 1 1 calc R
C38 C -0.4091(3) -0.0674(3) 0.8248(4) 0.0602(14) Uani 1 1 d .
H38A H -0.4356 -0.1140 0.7654 0.072 Uiso 1 1 calc R
H38B H -0.3820 -0.0938 0.8624 0.072 Uiso 1 1 calc R
C39 C -0.4496(4) 0.0142(3) 0.7035(3) 0.0563(13) Uani 1 1 d .
H39A H -0.4997 0.0427 0.7288 0.084 Uiso 1 1 calc R
H39B H -0.4755 -0.0496 0.6860 0.084 Uiso 1 1 calc R
H39C H -0.4394 0.0261 0.6529 0.084 Uiso 1 1 calc R
C40 C -0.2701(3) 0.1303(3) 0.7805(3) 0.0409(10) Uani 1 1 d .
C41 C -0.1733(3) 0.1630(3) 0.8408(3) 0.0394(10) Uani 1 1 d .
C42 C -0.1517(3) 0.1188(3) 0.8945(3) 0.0393(10) Uani 1 1 d .
C43 C -0.2259(3) 0.0409(3) 0.8871(3) 0.0423(10) Uani 1 1 d .
C44 C -0.3223(3) 0.0091(3) 0.8265(3) 0.0450(11) Uani 1 1 d .
C45 C -0.3442(3) 0.0518(3) 0.7716(3) 0.0434(11) Uani 1 1 d .
C46 C 0.8362(3) 1.2229(3) 0.4736(3) 0.0430(11) Uani 1 1 d .
H46 H 0.8164 1.1843 0.4142 0.052 Uiso 1 1 calc R
C47 C 0.8356(5) 1.3182(4) 0.5997(4) 0.0801(19) Uani 1 1 d .
H47 H 0.8150 1.3585 0.6449 0.096 Uiso 1 1 calc R
C48 C 0.9253(5) 1.2939(4) 0.6086(3) 0.0802(19) Uani 1 1 d .
H48 H 0.9773 1.3149 0.6599 0.096 Uiso 1 1 calc R
C49 C 1.2958(4) 1.3851(3) 0.8980(3) 0.0521(12) Uani 1 1 d .
H49 H 1.3361 1.3530 0.9154 0.063 Uiso 1 1 calc R
C50 C 1.1967(5) 1.4683(4) 0.8989(4) 0.0785(18) Uani 1 1 d .
H50 H 1.1533 1.5050 0.9164 0.094 Uiso 1 1 calc R
C51 C 1.2221(5) 1.4422(4) 0.8201(4) 0.0816(19) Uani 1 1 d .
H51 H 1.2011 1.4584 0.7747 0.098 Uiso 1 1 calc R
C52 C 1.3450(4) 1.5144(3) 0.4988(3) 0.0478(12) Uani 1 1 d .
H52 H 1.3652 1.5306 0.5589 0.057 Uiso 1 1 calc R
C53 C 1.3066(4) 1.5210(3) 0.3741(3) 0.0559(12) Uani 1 1 d .
H53 H 1.2943 1.5429 0.3314 0.067 Uiso 1 1 calc R
C54 C 1.2996(4) 1.4342(4) 0.3579(4) 0.0610(14) Uani 1 1 d .
H54 H 1.2823 1.3862 0.3030 0.073 Uiso 1 1 calc R
C55 C 1.0036(3) 1.1838(3) 0.5069(3) 0.0457(11) Uani 1 1 d .
H55A H 0.9909 1.1520 0.4436 0.055 Uiso 1 1 calc R
H55B H 0.9945 1.1390 0.5314 0.055 Uiso 1 1 calc R
C56 C 1.1250(4) 1.2177(3) 0.6818(3) 0.0560(13) Uani 1 1 d .
H56A H 1.1804 1.2129 0.7206 0.084 Uiso 1 1 calc R
H56B H 1.0787 1.1586 0.6446 0.084 Uiso 1 1 calc R
H56C H 1.0861 1.2537 0.7158 0.084 Uiso 1 1 calc R
C57 C 1.3347(4) 1.3415(4) 0.7501(3) 0.0588(13) Uani 1 1 d .
H57A H 1.3405 1.2861 0.7541 0.071 Uiso 1 1 calc R
H57B H 1.4055 1.3795 0.7603 0.071 Uiso 1 1 calc R
C58 C 1.4383(4) 1.4162(3) 0.6407(4) 0.0677(15) Uani 1 1 d .
H58A H 1.4422 1.4658 0.6945 0.102 Uiso 1 1 calc R
H58B H 1.4587 1.4388 0.5985 0.102 Uiso 1 1 calc R
H58C H 1.4850 1.3834 0.6519 0.102 Uiso 1 1 calc R
C59 C 1.3313(4) 1.3497(3) 0.4530(3) 0.0529(12) Uani 1 1 d .
H59A H 1.4053 1.3566 0.4730 0.063 Uiso 1 1 calc R
H59B H 1.3051 1.2977 0.3970 0.063 Uiso 1 1 calc R
C60 C 1.1064(4) 1.2614(4) 0.3980(3) 0.0699(16) Uani 1 1 d .
H60A H 1.1071 1.2041 0.3560 0.105 Uiso 1 1 calc R
H60B H 1.1391 1.3081 0.3814 0.105 Uiso 1 1 calc R
H60C H 1.0348 1.2613 0.3996 0.105 Uiso 1 1 calc R
C61 C 1.1168(3) 1.2438(3) 0.5421(3) 0.0364(10) Uani 1 1 d .
C62 C 1.1718(3) 1.2612(3) 0.6260(3) 0.0392(10) Uani 1 1 d .
C63 C 1.2748(3) 1.3193(3) 0.6583(3) 0.0424(10) Uani 1 1 d .
C64 C 1.3255(3) 1.3538(3) 0.6046(3) 0.0413(10) Uani 1 1 d .
C65 C 1.2730(3) 1.3301(3) 0.5187(3) 0.0388(10) Uani 1 1 d .
C66 C 1.1664(3) 1.2782(3) 0.4883(3) 0.0417(10) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Co1 O5 100.60(14) . .
O1 Co1 N4 120.25(14) . 1_565
O5 Co1 N4 112.26(14) . 1_565
O1 Co1 N6 100.77(15) . 1_665
O5 Co1 N6 113.22(14) . 1_665
N4 Co1 N6 109.22(15) 1_565 1_665
O3 Co2 O11 92.12(16) . 2_576
O3 Co2 N1 114.53(15) . .
O11 Co2 N1 116.48(16) 2_576 .
O3 Co2 N10 115.03(16) . 2_677
O11 Co2 N10 112.57(16) 2_576 2_677
N1 Co2 N10 106.09(15) . 2_677
O7 Co3 O9 104.47(12) . .
O7 Co3 N7 116.15(14) . .
O9 Co3 N7 99.47(13) . .
O7 Co3 N12 120.53(14) . 2_786
O9 Co3 N12 111.38(13) . 2_786
N7 Co3 N12 103.00(15) . 2_786
C25 N1 C26 105.5(4) . .
C25 N1 Co2 127.0(3) . .
C26 N1 Co2 127.0(3) . .
C25 N2 C27 106.5(4) . .
C25 N2 C34 125.0(4) . .
C27 N2 C34 128.5(4) . .
C28 N3 C30 106.9(4) . .
C28 N3 C36 128.2(4) . .
C30 N3 C36 124.9(4) . .
C28 N4 C29 104.5(4) . .
C28 N4 Co1 128.5(3) . 1_545
C29 N4 Co1 127.0(3) . 1_545
C31 N5 C33 107.5(4) . .
C31 N5 C38 126.0(4) . .
C33 N5 C38 126.0(4) . .
C31 N6 C32 105.6(4) . .
C31 N6 Co1 120.3(3) . 1_445
C32 N6 Co1 130.3(3) . 1_445
C46 N7 C47 104.6(4) . .
C46 N7 Co3 131.2(3) . .
C47 N7 Co3 124.2(3) . .
C46 N8 C48 106.2(4) . .
C46 N8 C55 128.0(4) . .
C48 N8 C55 125.7(4) . .
C49 N9 C51 106.0(4) . .
C49 N9 C57 124.2(4) . .
C51 N9 C57 129.8(4) . .
C49 N10 C50 104.3(4) . .
C49 N10 Co2 123.4(3) . 2_677
C50 N10 Co2 131.2(3) . 2_677
C52 N11 C54 106.6(4) . .
C52 N11 C59 127.3(4) . .
C54 N11 C59 125.8(4) . .
C52 N12 C53 104.9(4) . .
C52 N12 Co3 124.6(3) . 2_786
C53 N12 Co3 130.5(3) . 2_786
C1 O1 Co1 125.6(3) . .
C8 O3 Co2 126.7(3) . .
C9 O5 Co1 110.4(3) . .
C16 O7 Co3 111.6(3) . .
C17 O9 Co3 102.0(3) . .
C24 O11 Co2 109.6(4) . 2_576
H1WA O1W H1WB 107.7 . .
O2 C1 O1 125.5(4) . .
O2 C1 C2 119.4(4) . .
O1 C1 C2 115.1(4) . .
C7 C2 C3 118.8(4) . .
C7 C2 C1 119.5(4) . .
C3 C2 C1 121.7(4) . .
C4 C3 C2 119.1(4) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C5 C4 C3 121.8(4) . .
C5 C4 Br1 118.3(4) . .
C3 C4 Br1 119.9(4) . .
C4 C5 C6 119.5(5) . .
C4 C5 H5 120.2 . .
C6 C5 H5 120.2 . .
C5 C6 C7 119.2(4) . .
C5 C6 C8 117.7(4) . .
C7 C6 C8 123.1(4) . .
C6 C7 C2 121.4(4) . .
C6 C7 H7 119.3 . .
C2 C7 H7 119.3 . .
O4 C8 O3 125.5(5) . .
O4 C8 C6 118.7(4) . .
O3 C8 C6 115.8(4) . .
O6 C9 O5 123.5(4) . .
O6 C9 C10 119.7(4) . .
O5 C9 C10 116.8(4) . .
C11 C10 C15 119.9(4) . .
C11 C10 C9 119.9(4) . .
C15 C10 C9 120.1(4) . .
C10 C11 C12 119.4(4) . .
C10 C11 H11 120.3 . .
C12 C11 H11 120.3 . .
C11 C12 C13 122.0(4) . .
C11 C12 Br2 119.2(3) . .
C13 C12 Br2 118.8(3) . .
C12 C13 C14 118.6(4) . .
C12 C13 H13 120.7 . .
C14 C13 H13 120.7 . .
C15 C14 C13 119.9(4) . .
C15 C14 C16 119.6(4) . .
C13 C14 C16 120.6(4) . .
C14 C15 C10 120.1(4) . .
C14 C15 H15 120.0 . .
C10 C15 H15 120.0 . .
O8 C16 O7 123.0(4) . .
O8 C16 C14 121.0(4) . .
O7 C16 C14 115.9(4) . .
O10 C17 O9 122.3(4) . .
O10 C17 C18 118.7(4) . .
O9 C17 C18 118.8(4) . .
C23 C18 C19 119.5(4) . .
C23 C18 C17 119.6(4) . .
C19 C18 C17 120.8(4) . .
C20 C19 C18 118.4(4) . .
C20 C19 H19 120.8 . .
C18 C19 H19 120.8 . .
C21 C20 C19 122.7(4) . .
C21 C20 Br3 118.4(3) . .
C19 C20 Br3 118.9(4) . .
C20 C21 C22 118.7(4) . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
C23 C22 C21 119.6(4) . .
C23 C22 C24 120.9(4) . .
C21 C22 C24 119.4(4) . .
C18 C23 C22 120.8(4) . .
C18 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
O12 C24 O11 122.9(5) . .
O12 C24 C22 119.8(5) . .
O11 C24 C22 117.3(5) . .
N1 C25 N2 111.7(4) . .
N1 C25 H25 124.1 . .
N2 C25 H25 124.1 . .
C27 C26 N1 109.4(4) . .
C27 C26 H26 125.3 . .
N1 C26 H26 125.3 . .
C26 C27 N2 106.9(4) . .
C26 C27 H27 126.5 . .
N2 C27 H27 126.5 . .
N3 C28 N4 111.7(4) . .
N3 C28 H28 124.1 . .
N4 C28 H28 124.1 . .
C30 C29 N4 110.2(4) . .
C30 C29 H29 124.9 . .
N4 C29 H29 124.9 . .
C29 C30 N3 106.7(4) . .
C29 C30 H30 126.7 . .
N3 C30 H30 126.7 . .
N6 C31 N5 111.2(4) . .
N6 C31 H31 124.4 . .
N5 C31 H31 124.4 . .
C33 C32 N6 109.2(4) . .
C33 C32 H32 125.4 . .
N6 C32 H32 125.4 . .
C32 C33 N5 106.5(4) . .
C32 C33 H33 126.7 . .
N5 C33 H33 126.7 . .
N2 C34 C40 111.8(3) . .
N2 C34 H34A 109.3 . .
C40 C34 H34A 109.3 . .
N2 C34 H34B 109.3 . .
C40 C34 H34B 109.3 . .
H34A C34 H34B 107.9 . .
C41 C35 H35A 109.5 . .
C41 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C41 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N3 C36 C42 113.2(3) . .
N3 C36 H36A 108.9 . .
C42 C36 H36A 108.9 . .
N3 C36 H36B 108.9 . .
C42 C36 H36B 108.9 . .
H36A C36 H36B 107.8 . .
C43 C37 H37A 109.5 . .
C43 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C43 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N5 C38 C44 108.6(4) . .
N5 C38 H38A 110.0 . .
C44 C38 H38A 110.0 . .
N5 C38 H38B 110.0 . .
C44 C38 H38B 110.0 . .
H38A C38 H38B 108.3 . .
C45 C39 H39A 109.5 . .
C45 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C45 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C41 C40 C45 120.2(4) . .
C41 C40 C34 119.6(4) . .
C45 C40 C34 120.0(4) . .
C40 C41 C42 119.7(4) . .
C40 C41 C35 120.8(4) . .
C42 C41 C35 119.5(4) . .
C41 C42 C43 120.6(4) . .
C41 C42 C36 119.0(4) . .
C43 C42 C36 120.1(4) . .
C44 C43 C42 119.0(4) . .
C44 C43 C37 121.4(4) . .
C42 C43 C37 119.6(4) . .
C43 C44 C45 121.0(4) . .
C43 C44 C38 120.2(4) . .
C45 C44 C38 118.6(4) . .
C44 C45 C40 119.5(4) . .
C44 C45 C39 120.3(4) . .
C40 C45 C39 120.2(4) . .
N7 C46 N8 113.0(4) . .
N7 C46 H46 123.5 . .
N8 C46 H46 123.5 . .
C48 C47 N7 109.5(5) . .
C48 C47 H47 125.3 . .
N7 C47 H47 125.3 . .
C47 C48 N8 106.7(5) . .
C47 C48 H48 126.7 . .
N8 C48 H48 126.7 . .
N10 C49 N9 112.7(4) . .
N10 C49 H49 123.6 . .
N9 C49 H49 123.6 . .
C51 C50 N10 109.9(5) . .
C51 C50 H50 125.0 . .
N10 C50 H50 125.0 . .
C50 C51 N9 107.0(5) . .
C50 C51 H51 126.5 . .
N9 C51 H51 126.5 . .
N12 C52 N11 112.3(4) . .
N12 C52 H52 123.8 . .
N11 C52 H52 123.8 . .
C54 C53 N12 109.5(5) . .
C54 C53 H53 125.3 . .
N12 C53 H53 125.3 . .
C53 C54 N11 106.7(5) . .
C53 C54 H54 126.7 . .
N11 C54 H54 126.7 . .
N8 C55 C61 113.9(3) . .
N8 C55 H55A 108.8 . .
C61 C55 H55A 108.8 . .
N8 C55 H55B 108.8 . .
C61 C55 H55B 108.8 . .
H55A C55 H55B 107.7 . .
C62 C56 H56A 109.5 . .
C62 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C62 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N9 C57 C63 113.1(4) . .
N9 C57 H57A 109.0 . .
C63 C57 H57A 109.0 . .
N9 C57 H57B 109.0 . .
C63 C57 H57B 109.0 . .
H57A C57 H57B 107.8 . .
C64 C58 H58A 109.5 . .
C64 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C64 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N11 C59 C65 116.1(4) . .
N11 C59 H59A 108.3 . .
C65 C59 H59A 108.3 . .
N11 C59 H59B 108.3 . .
C65 C59 H59B 108.3 . .
H59A C59 H59B 107.4 . .
C66 C60 H60A 109.5 . .
C66 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C66 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C62 C61 C66 120.5(4) . .
C62 C61 C55 120.1(4) . .
C66 C61 C55 119.3(4) . .
C61 C62 C63 119.1(4) . .
C61 C62 C56 122.0(4) . .
C63 C62 C56 118.8(4) . .
C62 C63 C64 120.6(4) . .
C62 C63 C57 120.0(4) . .
C64 C63 C57 119.3(4) . .
C65 C64 C63 119.7(4) . .
C65 C64 C58 120.5(4) . .
C63 C64 C58 119.8(4) . .
C64 C65 C66 119.9(4) . .
C64 C65 C59 121.2(4) . .
C66 C65 C59 118.5(4) . .
C61 C66 C65 119.7(4) . .
C61 C66 C60 120.8(4) . .
C65 C66 C60 119.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 1.954(3) .
Co1 O5 1.960(3) .
Co1 N4 1.991(3) 1_565
Co1 N6 2.025(4) 1_665
Co2 O3 1.966(3) .
Co2 O11 1.985(4) 2_576
Co2 N1 2.007(4) .
Co2 N10 2.026(4) 2_677
Co3 O7 1.960(3) .
Co3 O9 2.022(3) .
Co3 N7 2.044(4) .
Co3 N12 2.050(4) 2_786
N1 C25 1.313(5) .
N1 C26 1.377(5) .
N2 C25 1.344(5) .
N2 C27 1.370(5) .
N2 C34 1.473(6) .
N3 C28 1.323(5) .
N3 C30 1.372(6) .
N3 C36 1.467(5) .
N4 C28 1.334(5) .
N4 C29 1.371(6) .
N4 Co1 1.991(3) 1_545
N5 C31 1.335(5) .
N5 C33 1.364(6) .
N5 C38 1.503(6) .
N6 C31 1.320(6) .
N6 C32 1.378(6) .
N6 Co1 2.025(4) 1_445
N7 C46 1.317(5) .
N7 C47 1.377(6) .
N8 C46 1.332(5) .
N8 C48 1.370(6) .
N8 C55 1.471(5) .
N9 C49 1.328(6) .
N9 C51 1.356(6) .
N9 C57 1.479(6) .
N10 C49 1.324(6) .
N10 C50 1.356(6) .
N10 Co2 2.026(4) 2_677
N11 C52 1.328(6) .
N11 C54 1.375(6) .
N11 C59 1.483(6) .
N12 C52 1.324(6) .
N12 C53 1.378(6) .
N12 Co3 2.050(4) 2_786
O1 C1 1.267(5) .
O2 C1 1.234(6) .
O3 C8 1.262(6) .
O4 C8 1.241(6) .
O5 C9 1.281(5) .
O6 C9 1.237(5) .
O7 C16 1.281(5) .
O8 C16 1.232(5) .
O9 C17 1.278(5) .
O10 C17 1.232(5) .
O11 C24 1.258(6) .
O11 Co2 1.985(4) 2_576
O12 C24 1.248(6) .
O1W H1WA 0.8500 .
O1W H1WB 0.8501 .
Br1 C4 1.899(5) .
Br2 C12 1.913(4) .
Br3 C20 1.910(4) .
C1 C2 1.508(6) .
C2 C7 1.383(6) .
C2 C3 1.388(6) .
C3 C4 1.372(7) .
C3 H3 0.9300 .
C4 C5 1.372(7) .
C5 C6 1.372(6) .
C5 H5 0.9300 .
C6 C7 1.380(6) .
C6 C8 1.501(6) .
C7 H7 0.9300 .
C9 C10 1.506(6) .
C10 C11 1.375(6) .
C10 C15 1.396(5) .
C11 C12 1.377(6) .
C11 H11 0.9300 .
C12 C13 1.379(6) .
C13 C14 1.397(6) .
C13 H13 0.9300 .
C14 C15 1.389(6) .
C14 C16 1.499(6) .
C15 H15 0.9300 .
C17 C18 1.503(6) .
C18 C23 1.378(6) .
C18 C19 1.393(6) .
C19 C20 1.370(6) .
C19 H19 0.9300 .
C20 C21 1.363(6) .
C21 C22 1.386(6) .
C21 H21 0.9300 .
C22 C23 1.379(6) .
C22 C24 1.496(7) .
C23 H23 0.9300 .
C25 H25 0.9300 .
C26 C27 1.342(6) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C30 1.332(7) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C33 1.350(7) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 C40 1.519(6) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C41 1.515(6) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 C42 1.518(6) .
C36 H36A 0.9700 .
C36 H36B 0.9700 .
C37 C43 1.525(6) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 C44 1.514(6) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
C39 C45 1.534(6) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 C41 1.394(6) .
C40 C45 1.401(6) .
C41 C42 1.400(6) .
C42 C43 1.403(6) .
C43 C44 1.393(6) .
C44 C45 1.397(6) .
C46 H46 0.9300 .
C47 C48 1.356(7) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 H49 0.9300 .
C50 C51 1.349(7) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 H52 0.9300 .
C53 C54 1.349(7) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 C61 1.519(5) .
C55 H55A 0.9700 .
C55 H55B 0.9700 .
C56 C62 1.502(6) .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9600 .
C57 C63 1.513(6) .
C57 H57A 0.9700 .
C57 H57B 0.9700 .
C58 C64 1.527(6) .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C59 C65 1.520(6) .
C59 H59A 0.9700 .
C59 H59B 0.9700 .
C60 C66 1.516(6) .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C61 C62 1.396(6) .
C61 C66 1.399(6) .
C62 C63 1.400(6) .
C63 C64 1.406(6) .
C64 C65 1.389(6) .
C65 C66 1.409(6) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
O3 Co2 N1 C25 12.0(4) .
O11 Co2 N1 C25 117.9(4) 2_576
N10 Co2 N1 C25 -116.0(4) 2_677
O3 Co2 N1 C26 -177.8(3) .
O11 Co2 N1 C26 -72.0(4) 2_576
N10 Co2 N1 C26 54.1(4) 2_677
O7 Co3 N7 C46 84.2(4) .
O9 Co3 N7 C46 -27.1(4) .
N12 Co3 N7 C46 -141.8(4) 2_786
O7 Co3 N7 C47 -98.3(4) .
O9 Co3 N7 C47 150.4(4) .
N12 Co3 N7 C47 35.7(5) 2_786
O5 Co1 O1 C1 -143.9(4) .
N4 Co1 O1 C1 -20.2(4) 1_565
N6 Co1 O1 C1 99.7(4) 1_665
O11 Co2 O3 C8 -135.0(4) 2_576
N1 Co2 O3 C8 -14.5(5) .
N10 Co2 O3 C8 108.8(4) 2_677
O1 Co1 O5 C9 -161.6(3) .
N4 Co1 O5 C9 69.3(3) 1_565
N6 Co1 O5 C9 -54.9(3) 1_665
O9 Co3 O7 C16 171.5(3) .
N7 Co3 O7 C16 63.1(3) .
N12 Co3 O7 C16 -62.4(3) 2_786
O7 Co3 O9 C17 71.3(3) .
N7 Co3 O9 C17 -168.4(3) .
N12 Co3 O9 C17 -60.4(3) 2_786
Co1 O1 C1 O2 20.9(7) .
Co1 O1 C1 C2 -159.5(3) .
O2 C1 C2 C7 -7.7(6) .
O1 C1 C2 C7 172.7(4) .
O2 C1 C2 C3 174.4(5) .
O1 C1 C2 C3 -5.2(6) .
C7 C2 C3 C4 -1.2(7) .
C1 C2 C3 C4 176.7(5) .
C2 C3 C4 C5 -2.1(8) .
C2 C3 C4 Br1 -179.6(4) .
C3 C4 C5 C6 3.1(9) .
Br1 C4 C5 C6 -179.4(4) .
C4 C5 C6 C7 -0.6(8) .
C4 C5 C6 C8 -179.9(5) .
C5 C6 C7 C2 -2.7(7) .
C8 C6 C7 C2 176.5(4) .
C3 C2 C7 C6 3.6(6) .
C1 C2 C7 C6 -174.3(4) .
Co2 O3 C8 O4 -26.7(8) .
Co2 O3 C8 C6 154.4(3) .
C5 C6 C8 O4 12.5(7) .
C7 C6 C8 O4 -166.7(5) .
C5 C6 C8 O3 -168.5(5) .
C7 C6 C8 O3 12.3(7) .
Co1 O5 C9 O6 -2.6(5) .
Co1 O5 C9 C10 179.1(3) .
O6 C9 C10 C11 -155.9(4) .
O5 C9 C10 C11 22.5(6) .
O6 C9 C10 C15 23.0(6) .
O5 C9 C10 C15 -158.7(4) .
C15 C10 C11 C12 -1.2(6) .
C9 C10 C11 C12 177.7(4) .
C10 C11 C12 C13 3.2(7) .
C10 C11 C12 Br2 -176.5(3) .
C11 C12 C13 C14 -2.3(7) .
Br2 C12 C13 C14 177.4(3) .
C12 C13 C14 C15 -0.6(6) .
C12 C13 C14 C16 180.0(4) .
C13 C14 C15 C10 2.6(6) .
C16 C14 C15 C10 -178.0(4) .
C11 C10 C15 C14 -1.7(6) .
C9 C10 C15 C14 179.5(4) .
Co3 O7 C16 O8 -3.8(6) .
Co3 O7 C16 C14 174.4(3) .
C15 C14 C16 O8 -11.2(6) .
C13 C14 C16 O8 168.2(4) .
C15 C14 C16 O7 170.6(4) .
C13 C14 C16 O7 -10.0(6) .
Co3 O9 C17 O10 -8.5(5) .
Co3 O9 C17 C18 167.9(3) .
O10 C17 C18 C23 1.7(6) .
O9 C17 C18 C23 -174.9(4) .
O10 C17 C18 C19 177.8(4) .
O9 C17 C18 C19 1.2(6) .
C23 C18 C19 C20 2.4(6) .
C17 C18 C19 C20 -173.7(4) .
C18 C19 C20 C21 2.0(7) .
C18 C19 C20 Br3 -179.6(3) .
C19 C20 C21 C22 -4.2(7) .
Br3 C20 C21 C22 177.4(4) .
C20 C21 C22 C23 1.9(7) .
C20 C21 C22 C24 178.4(4) .
C19 C18 C23 C22 -4.6(6) .
C17 C18 C23 C22 171.6(4) .
C21 C22 C23 C18 2.4(7) .
C24 C22 C23 C18 -174.0(4) .
Co2 O11 C24 O12 1.0(7) 2_576
Co2 O11 C24 C22 178.6(3) 2_576
C23 C22 C24 O12 144.3(5) .
C21 C22 C24 O12 -32.2(7) .
C23 C22 C24 O11 -33.4(7) .
C21 C22 C24 O11 150.2(5) .
C26 N1 C25 N2 -0.2(5) .
Co2 N1 C25 N2 171.6(3) .
C27 N2 C25 N1 0.4(5) .
C34 N2 C25 N1 179.3(4) .
C25 N1 C26 C27 0.0(5) .
Co2 N1 C26 C27 -171.8(3) .
N1 C26 C27 N2 0.3(5) .
C25 N2 C27 C26 -0.4(5) .
C34 N2 C27 C26 -179.3(4) .
C30 N3 C28 N4 -1.9(5) .
C36 N3 C28 N4 -179.4(4) .
C29 N4 C28 N3 0.7(5) .
Co1 N4 C28 N3 -179.1(3) 1_545
C28 N4 C29 C30 0.9(7) .
Co1 N4 C29 C30 -179.4(4) 1_545
N4 C29 C30 N3 -2.0(8) .
C28 N3 C30 C29 2.3(7) .
C36 N3 C30 C29 180.0(5) .
C32 N6 C31 N5 -0.7(5) .
Co1 N6 C31 N5 159.6(3) 1_445
C33 N5 C31 N6 0.9(5) .
C38 N5 C31 N6 -171.7(4) .
C31 N6 C32 C33 0.3(5) .
Co1 N6 C32 C33 -157.2(3) 1_445
N6 C32 C33 N5 0.3(6) .
C31 N5 C33 C32 -0.7(5) .
C38 N5 C33 C32 171.9(4) .
C25 N2 C34 C40 114.8(5) .
C27 N2 C34 C40 -66.6(6) .
C28 N3 C36 C42 -44.4(6) .
C30 N3 C36 C42 138.4(5) .
C31 N5 C38 C44 128.5(5) .
C33 N5 C38 C44 -42.7(7) .
N2 C34 C40 C41 -75.7(5) .
N2 C34 C40 C45 99.3(5) .
C45 C40 C41 C42 -2.0(6) .
C34 C40 C41 C42 173.0(4) .
C45 C40 C41 C35 179.0(4) .
C34 C40 C41 C35 -6.0(6) .
C40 C41 C42 C43 1.1(6) .
C35 C41 C42 C43 -179.9(4) .
C40 C41 C42 C36 -173.1(3) .
C35 C41 C42 C36 6.0(6) .
N3 C36 C42 C41 -81.4(5) .
N3 C36 C42 C43 104.5(5) .
C41 C42 C43 C44 -1.1(6) .
C36 C42 C43 C44 172.9(4) .
C41 C42 C43 C37 -179.1(4) .
C36 C42 C43 C37 -5.0(6) .
C42 C43 C44 C45 2.1(6) .
C37 C43 C44 C45 -180.0(4) .
C42 C43 C44 C38 -172.3(4) .
C37 C43 C44 C38 5.6(7) .
N5 C38 C44 C43 110.6(5) .
N5 C38 C44 C45 -63.9(6) .
C43 C44 C45 C40 -3.0(6) .
C38 C44 C45 C40 171.5(4) .
C43 C44 C45 C39 178.2(4) .
C38 C44 C45 C39 -7.3(6) .
C41 C40 C45 C44 3.0(6) .
C34 C40 C45 C44 -172.0(4) .
C41 C40 C45 C39 -178.3(4) .
C34 C40 C45 C39 6.7(6) .
C47 N7 C46 N8 -1.2(5) .
Co3 N7 C46 N8 176.6(3) .
C48 N8 C46 N7 0.7(5) .
C55 N8 C46 N7 176.6(4) .
C46 N7 C47 C48 1.3(7) .
Co3 N7 C47 C48 -176.7(4) .
N7 C47 C48 N8 -0.9(8) .
C46 N8 C48 C47 0.2(7) .
C55 N8 C48 C47 -175.8(5) .
C50 N10 C49 N9 -0.2(6) .
Co2 N10 C49 N9 -169.8(3) 2_677
C51 N9 C49 N10 1.1(6) .
C57 N9 C49 N10 179.2(4) .
C49 N10 C50 C51 -0.8(7) .
Co2 N10 C50 C51 167.7(4) 2_677
N10 C50 C51 N9 1.4(7) .
C49 N9 C51 C50 -1.5(7) .
C57 N9 C51 C50 -179.4(5) .
C53 N12 C52 N11 -1.3(5) .
Co3 N12 C52 N11 178.1(3) 2_786
C54 N11 C52 N12 1.7(5) .
C59 N11 C52 N12 176.2(4) .
C52 N12 C53 C54 0.4(5) .
Co3 N12 C53 C54 -178.9(3) 2_786
N12 C53 C54 N11 0.6(6) .
C52 N11 C54 C53 -1.4(5) .
C59 N11 C54 C53 -176.0(4) .
C46 N8 C55 C61 135.1(4) .
C48 N8 C55 C61 -49.8(6) .
C49 N9 C57 C63 154.1(4) .
C51 N9 C57 C63 -28.3(8) .
C52 N11 C59 C65 54.2(6) .
C54 N11 C59 C65 -132.4(5) .
N8 C55 C61 C62 90.2(5) .
N8 C55 C61 C66 -92.5(5) .
C66 C61 C62 C63 5.0(6) .
C55 C61 C62 C63 -177.8(4) .
C66 C61 C62 C56 -173.4(4) .
C55 C61 C62 C56 3.8(6) .
C61 C62 C63 C64 -5.3(6) .
C56 C62 C63 C64 173.2(4) .
C61 C62 C63 C57 178.1(4) .
C56 C62 C63 C57 -3.5(6) .
N9 C57 C63 C62 -61.9(6) .
N9 C57 C63 C64 121.4(5) .
C62 C63 C64 C65 0.0(6) .
C57 C63 C64 C65 176.7(4) .
C62 C63 C64 C58 -179.3(4) .
C57 C63 C64 C58 -2.6(6) .
C63 C64 C65 C66 5.6(6) .
C58 C64 C65 C66 -175.1(4) .
C63 C64 C65 C59 -167.4(4) .
C58 C64 C65 C59 11.9(6) .
N11 C59 C65 C64 -99.8(5) .
N11 C59 C65 C66 87.1(5) .
C62 C61 C66 C65 0.5(6) .
C55 C61 C66 C65 -176.7(4) .
C62 C61 C66 C60 -178.6(4) .
C55 C61 C66 C60 4.2(6) .
C64 C65 C66 C61 -5.9(6) .
C59 C65 C66 C61 167.3(4) .
C64 C65 C66 C60 173.2(4) .
C59 C65 C66 C60 -13.6(6) .
