#------------------------------------------------------------------------------
#$Date: 2021-06-05 20:59:01 +0200 (Sat 05 de Jun de 2021) $
#$Revision: 266095 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/72/7707200.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_7707200
loop_
_publ_author_name
'Liang, Shuai'
'Ge, Fa-Yuan'
'Ren, Shuang-Shuang'
'Lei, Ming-Yuan'
'Gao, Xiang-Jing'
'Zheng, He-Gen'
_publ_section_title
;
 Molecular engineering in a family of pillared-layered metal-organic
 frameworks for tuning gas adsorption behavior.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7409
_journal_page_last               7416
_journal_paper_doi               10.1039/d1dt00431j
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C54 H32 Co2 F4 N8 O8'
_chemical_formula_sum            'C54 H32 Co2 F4 N8 O8'
_chemical_formula_weight         1114.73
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-01 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3920(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   31.3666(10)
_cell_length_b                   20.0379(7)
_cell_length_c                   19.0191(6)
_cell_measurement_reflns_used    9007
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.30
_cell_volume                     11918.8(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50157
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.760
_diffrn_reflns_theta_min         2.148
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0866 before and 0.0604 after correction.
The Ratio of minimum to maximum transmission is 0.8766.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_description       block
_exptl_crystal_F_000             4528
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.763
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     869
_refine_ls_number_reflns         12668
_refine_ls_number_restraints     824
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1335P)²+78.6325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2255
_refine_ls_wR_factor_ref         0.2723
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7393
_reflns_number_total             12668
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00431j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7707197--7707200.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7707200
_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.
;
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.940
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.55696(2) 0.11123(3) 0.60059(3) 0.01749(18) Uani 1 1 d . . . . .
Co2 Co 0.55710(2) 0.38922(3) 0.10230(3) 0.01717(18) Uani 1 1 d . . . . .
F1 F 0.2612(3) 0.3014(7) 0.0018(7) 0.168(4) Uani 0.634(5) 1 d . U P A 2
F2 F 0.3508(3) 0.4702(7) 0.1726(7) 0.154(4) Uani 0.634(5) 1 d . U P A 2
F3 F 0.34966(17) 0.2002(3) 0.6738(3) 0.0576(16) Uani 0.670(4) 1 d . U P B 1
F3' F 0.3414(4) 0.1096(7) 0.4779(9) 0.087(4) Uani 0.330(4) 1 d . U P B 2
F4 F 0.26514(19) -0.0132(3) 0.5567(4) 0.084(2) Uani 0.670(4) 1 d . U P B 1
F4' F 0.2778(4) 0.0746(8) 0.7394(7) 0.079(3) Uani 0.330(4) 1 d . U P B 2
F5 F 0.3515(4) 0.2947(7) 0.1778(8) 0.088(4) Uani 0.366(5) 1 d . U P A 1
F8 F 0.2689(6) 0.5237(12) 0.0910(12) 0.158(5) Uani 0.366(5) 1 d D U P A 1
O1 O 0.55892(11) -0.05307(16) 0.19710(16) 0.0277(8) Uani 1 1 d . . . . .
O2 O 0.55704(10) -0.00423(16) 0.09409(15) 0.0254(7) Uani 1 1 d . . . . .
O3 O 0.60206(14) 0.2340(2) 0.0909(2) 0.0469(10) Uani 1 1 d . . . . .
O4 O 0.55983(10) 0.29791(15) 0.15253(16) 0.0248(7) Uani 1 1 d . . . . .
O5 O 0.55997(10) 0.20055(15) 0.65409(16) 0.0234(7) Uani 1 1 d . . . . .
O6 O 0.52091(14) 0.2662(2) 0.5799(2) 0.0483(11) Uani 1 1 d . . . . .
O7 O 0.55294(11) 0.50417(16) 0.59532(15) 0.0262(7) Uani 1 1 d . . . . .
O8 O 0.55893(10) 0.55291(15) 0.69840(16) 0.0231(7) Uani 1 1 d . . . . .
N1 N 0.55160(14) 0.13381(19) 0.4912(2) 0.0276(9) Uani 1 1 d . . . . .
N2 N 0.53152(15) 0.1918(2) 0.4711(2) 0.0360(10) Uani 1 1 d . . . . .
H2 H 0.520800 0.219156 0.499725 0.043 Uiso 1 1 calc R U . . .
N3 N 0.56002(14) 0.36686(19) 0.9939(2) 0.0271(9) Uani 1 1 d . . . . .
N4 N 0.58083(15) 0.3090(2) 0.9811(2) 0.0381(11) Uani 1 1 d . . . . .
H4 H 0.590733 0.281535 1.013128 0.046 Uiso 1 1 calc R U . . .
N5 N 0.48863(12) 0.10916(18) 0.59999(19) 0.0204(8) Uani 1 1 d . . . . .
N6 N 0.12598(12) 0.1028(2) 0.6080(2) 0.0278(9) Uani 1 1 d . . . . .
N7 N 0.48868(12) 0.38619(19) 0.09902(19) 0.0211(8) Uani 1 1 d . . . . .
N8 N 0.12569(13) 0.3903(2) 0.1003(2) 0.0341(10) Uani 1 1 d . . . . .
C1 C 0.55854(14) -0.0015(2) 0.1603(2) 0.0218(9) Uani 1 1 d . . . . .
C2 C 0.57772(18) 0.2438(3) 0.1397(3) 0.0345(12) Uani 1 1 d . . . . .
C3 C 0.56017(15) 0.0656(2) 0.1954(2) 0.0238(10) Uani 1 1 d . . . . .
C4 C 0.56746(19) 0.1215(2) 0.1549(3) 0.0336(12) Uani 1 1 d . . . . .
H4A H 0.571763 0.116635 0.107366 0.040 Uiso 1 1 calc R U . . .
C5 C 0.56838(19) 0.1846(2) 0.1849(3) 0.0337(12) Uani 1 1 d . . . . .
C6 C 0.56150(16) 0.1919(2) 0.2557(2) 0.0267(10) Uani 1 1 d . . . . .
H6 H 0.560285 0.234429 0.275085 0.032 Uiso 1 1 calc R U . . .
C7 C 0.55636(16) 0.1359(2) 0.2982(2) 0.0260(10) Uani 1 1 d . . . . .
C8 C 0.55544(15) 0.0726(2) 0.2670(2) 0.0251(10) Uani 1 1 d . . . . .
H8 H 0.551643 0.035007 0.294474 0.030 Uiso 1 1 calc R U . . .
C9 C 0.55986(16) 0.1053(2) 0.4313(2) 0.0272(11) Uani 1 1 d . . . . .
H9 H 0.570914 0.062371 0.428307 0.033 Uiso 1 1 calc R U . . .
C10 C 0.55033(19) 0.1460(2) 0.3729(3) 0.0324(12) Uani 1 1 d . . . . .
C11 C 0.53053(19) 0.2008(3) 0.4020(3) 0.0387(13) Uani 1 1 d . . . . .
H11 H 0.518718 0.237192 0.377214 0.046 Uiso 1 1 calc R U . . .
C12 C 0.54380(17) 0.2554(3) 0.6358(3) 0.0339(12) Uani 1 1 d . . . . .
C13 C 0.55586(14) 0.5009(2) 0.6616(2) 0.0209(9) Uani 1 1 d . . . . .
C14 C 0.55149(18) 0.3146(2) 0.6841(2) 0.0306(11) Uani 1 1 d . . . . .
C15 C 0.55159(19) 0.3780(2) 0.6544(3) 0.0321(12) Uani 1 1 d . . . . .
H15 H 0.548870 0.382531 0.605640 0.039 Uiso 1 1 calc R U . . .
C16 C 0.55567(14) 0.4344(2) 0.6962(2) 0.0206(9) Uani 1 1 d . . . . .
C17 C 0.55890(15) 0.4275(2) 0.7695(2) 0.0230(9) Uani 1 1 d . . . . .
H17 H 0.560327 0.465291 0.797952 0.028 Uiso 1 1 calc R U . . .
C18 C 0.55999(15) 0.3646(2) 0.8003(2) 0.0230(10) Uani 1 1 d . . . . .
C19 C 0.55698(16) 0.3080(2) 0.7568(2) 0.0264(10) Uani 1 1 d . . . . .
H19 H 0.558676 0.265692 0.776901 0.032 Uiso 1 1 calc R U . . .
C20 C 0.58370(18) 0.3008(3) 0.9124(3) 0.0377(13) Uani 1 1 d . . . . .
H20 H 0.596335 0.264666 0.891370 0.045 Uiso 1 1 calc R U . . .
C21 C 0.56462(18) 0.3553(2) 0.8770(3) 0.0311(12) Uani 1 1 d . . . . .
C22 C 0.55283(15) 0.3953(2) 0.9319(2) 0.0237(10) Uani 1 1 d . . . . .
H22 H 0.541106 0.437697 0.925393 0.028 Uiso 1 1 calc R U . . .
C23 C 0.15093(18) 0.1274(3) 0.6620(3) 0.0439(14) Uani 1 1 d . . . . .
H23 H 0.137932 0.148125 0.698516 0.053 Uiso 1 1 calc R U . . .
C24 C 0.19481(19) 0.1237(3) 0.6663(3) 0.0478(15) Uani 1 1 d . . . . .
H24 H 0.210648 0.142650 0.704535 0.057 Uiso 1 1 calc R U . . .
C25 C 0.21549(18) 0.0919(3) 0.6142(3) 0.0440(14) Uani 1 1 d . . . . .
C26 C 0.18937(18) 0.0638(3) 0.5613(4) 0.0508(16) Uani 1 1 d . . . . .
H26 H 0.201397 0.040398 0.525466 0.061 Uiso 1 1 calc R U . . .
C27 C 0.14576(18) 0.0696(3) 0.5603(4) 0.0476(15) Uani 1 1 d . . . . .
H27 H 0.129209 0.048969 0.523871 0.057 Uiso 1 1 calc R U . . .
C28 C 0.26221(18) 0.0917(3) 0.6139(3) 0.0448(14) Uani 1 1 d . . . . .
C29 C 0.2858(3) 0.1449(5) 0.6455(5) 0.0486(17) Uani 0.670(4) 1 d . U P B 1
H29 H 0.271706 0.179375 0.666862 0.058 Uiso 0.670(4) 1 calc R U P B 1
C29' C 0.2913(6) 0.0821(11) 0.6730(11) 0.051(2) Uani 0.330(4) 1 d . U P B 2
C30 C 0.3289(3) 0.1460(5) 0.6448(6) 0.0471(17) Uani 0.670(4) 1 d . U P B 1
C30' C 0.3365(6) 0.0860(10) 0.6736(12) 0.051(2) Uani 0.330(4) 1 d . U P B 2
H30' H 0.353823 0.081185 0.715195 0.061 Uiso 0.330(4) 1 calc R U P B 2
C31 C 0.35338(17) 0.0972(3) 0.6108(3) 0.0362(12) Uani 1 1 d . . . . .
C32 C 0.3297(3) 0.0435(5) 0.5836(6) 0.0510(17) Uani 0.670(4) 1 d . U P B 1
H32 H 0.343614 0.007965 0.563749 0.061 Uiso 0.670(4) 1 calc R U P B 1
C32' C 0.3249(6) 0.0960(10) 0.5475(12) 0.050(2) Uani 0.330(4) 1 d . U P B 2
C33 C 0.2857(3) 0.0418(5) 0.5856(6) 0.0524(17) Uani 0.670(4) 1 d . U P B 1
C33' C 0.2825(6) 0.0985(10) 0.5484(12) 0.053(2) Uani 0.330(4) 1 d . U P B 2
H33' H 0.265762 0.104660 0.506426 0.064 Uiso 0.330(4) 1 calc R U P B 2
C34 C 0.46967(16) 0.1285(3) 0.6568(2) 0.0283(11) Uani 1 1 d . . . . .
H34 H 0.486835 0.145171 0.694774 0.034 Uiso 1 1 calc R U . . .
C35 C 0.42656(16) 0.1253(3) 0.6629(3) 0.0277(11) Uani 1 1 d . . . . .
H35 H 0.415131 0.139186 0.704145 0.033 Uiso 1 1 calc R U . . .
C36 C 0.39984(16) 0.1011(3) 0.6064(3) 0.0306(11) Uani 1 1 d . . . . .
C37 C 0.41926(16) 0.0798(3) 0.5481(3) 0.0332(12) Uani 1 1 d . . . . .
H37 H 0.402846 0.062393 0.509650 0.040 Uiso 1 1 calc R U . . .
C38 C 0.46321(16) 0.0842(3) 0.5465(3) 0.0324(11) Uani 1 1 d . . . . .
H38 H 0.475647 0.069107 0.506587 0.039 Uiso 1 1 calc R U . . .
C39 C 0.4699(5) 0.3706(6) 0.1568(8) 0.029(2) Uani 0.569(9) 1 d . U P C 1
H39 H 0.487250 0.358091 0.196461 0.035 Uiso 0.569(9) 1 calc R U P C 1
C39' C 0.4661(7) 0.3922(9) 0.1544(11) 0.032(2) Uani 0.431(9) 1 d . U P C 2
H39' H 0.481056 0.398421 0.198052 0.039 Uiso 0.431(9) 1 calc R U P C 2
C40 C 0.4261(5) 0.3718(7) 0.1619(8) 0.032(2) Uani 0.569(9) 1 d . U P C 1
H40 H 0.414062 0.363272 0.204239 0.038 Uiso 0.569(9) 1 calc R U P C 1
C40' C 0.4225(7) 0.3899(9) 0.1526(10) 0.031(2) Uani 0.431(9) 1 d . U P C 2
H40' H 0.409506 0.390449 0.195020 0.038 Uiso 0.431(9) 1 calc R U P C 2
C41' C 0.39948(18) 0.3872(3) 0.0966(3) 0.0458(15) Uani 1 1 d . . . . .
C41 C 0.3303(7) 0.3404(17) 0.1375(15) 0.097(3) Uani 0.366(5) 1 d . U P A 1
C42 C 0.4208(3) 0.4139(6) 0.0421(5) 0.0366(18) Uani 0.569(9) 1 d . U P C 1
H42 H 0.405314 0.433575 0.003834 0.044 Uiso 0.569(9) 1 calc R U P C 1
C42' C 0.4209(4) 0.3675(8) 0.0344(6) 0.034(2) Uani 0.431(9) 1 d . U P C 2
H42' H 0.405129 0.354090 -0.006608 0.040 Uiso 0.431(9) 1 calc R U P C 2
C43 C 0.4647(3) 0.4116(6) 0.0441(5) 0.0318(18) Uani 0.569(9) 1 d . U P C 1
H43 H 0.478229 0.428339 0.005997 0.038 Uiso 0.569(9) 1 calc R U P C 1
C43' C 0.4648(4) 0.3692(8) 0.0376(6) 0.032(2) Uani 0.431(9) 1 d . U P C 2
H43' H 0.478769 0.358654 -0.002353 0.039 Uiso 0.431(9) 1 calc R U P C 2
C44 C 0.3524(2) 0.3880(4) 0.0958(4) 0.064(2) Uani 1 1 d . . . . .
C45 C 0.3305(4) 0.4238(10) 0.1431(9) 0.093(3) Uani 0.634(5) 1 d . U P A 2
C46 C 0.2874(4) 0.4276(10) 0.1424(9) 0.095(3) Uani 0.634(5) 1 d . U P A 2
H46 H 0.274805 0.455343 0.173952 0.114 Uiso 0.634(5) 1 calc R U P A 2
C47 C 0.2618(2) 0.3893(5) 0.0936(5) 0.074(3) Uani 1 1 d . . . . .
C48 C 0.2830(4) 0.3580(9) 0.0434(8) 0.094(3) Uani 0.634(5) 1 d . U P A 2
C49 C 0.3270(3) 0.3579(8) 0.0414(8) 0.094(3) Uani 0.634(5) 1 d . U P A 2
H49 H 0.339540 0.337953 0.003928 0.113 Uiso 0.634(5) 1 calc R U P A 2
C50 C 0.1483(3) 0.4462(5) 0.0994(6) 0.059(2) Uani 0.739(7) 1 d . U P D 1
H50 H 0.133872 0.486560 0.101809 0.071 Uiso 0.739(7) 1 calc R U P D 1
C50' C 0.1465(8) 0.4248(15) 0.058(2) 0.060(3) Uani 0.261(7) 1 d . U P D 2
H50' H 0.130919 0.449649 0.023796 0.072 Uiso 0.261(7) 1 calc R U P D 2
C51 C 0.1924(3) 0.4477(5) 0.0952(7) 0.061(2) Uani 0.739(7) 1 d . U P D 1
H51 H 0.206487 0.488385 0.093077 0.074 Uiso 0.739(7) 1 calc R U P D 1
C51' C 0.1925(8) 0.4278(15) 0.0600(19) 0.059(3) Uani 0.261(7) 1 d . U P D 2
H51' H 0.205191 0.460176 0.033432 0.071 Uiso 0.261(7) 1 calc R U P D 2
C52 C 0.2146(2) 0.3904(4) 0.0942(4) 0.066(2) Uani 1 1 d . . . . .
C53 C 0.1898(3) 0.3305(5) 0.0867(6) 0.063(2) Uani 0.739(7) 1 d . U P D 1
H53 H 0.202979 0.289758 0.079243 0.075 Uiso 0.739(7) 1 calc R U P D 1
C53' C 0.1947(6) 0.3661(13) 0.1638(18) 0.061(3) Uani 0.261(7) 1 d D U P D 2
H53' H 0.211114 0.354026 0.204707 0.074 Uiso 0.261(7) 1 calc R U P D 2
C54 C 0.1468(3) 0.3339(5) 0.0905(6) 0.061(2) Uani 0.739(7) 1 d . U P D 1
H54 H 0.131133 0.294521 0.085970 0.073 Uiso 0.739(7) 1 calc R U P D 1
C54' C 0.1506(6) 0.3646(13) 0.1577(18) 0.061(3) Uani 0.261(7) 1 d D U P D 2
H54' H 0.136671 0.345248 0.194007 0.073 Uiso 0.261(7) 1 calc R U P D 2
C55 C 0.2864(6) 0.3366(16) 0.1358(14) 0.098(3) Uani 0.366(5) 1 d . U P A 1
H55 H 0.272693 0.303225 0.159445 0.117 Uiso 0.366(5) 1 calc R U P A 1
C56 C 0.2857(8) 0.4510(12) 0.1048(16) 0.101(3) Uani 0.366(5) 1 d D U P A 1
C57 C 0.3300(8) 0.4453(18) 0.1033(16) 0.101(3) Uani 0.366(5) 1 d . U P A 1
H57 H 0.345776 0.484643 0.107849 0.122 Uiso 0.366(5) 1 calc R U P A 1
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
_geom_angle_publ_flag
O5 Co1 N1 107.25(14) . . ?
O5 Co1 N5 91.57(13) . . ?
N1 Co1 N5 89.70(15) . . ?
O5 Co1 O2 153.74(12) . 6_556 ?
N1 Co1 O2 99.01(13) . 6_556 ?
N5 Co1 O2 89.20(13) . 6_556 ?
O5 Co1 N8 90.32(15) . 8_556 ?
N1 Co1 N8 90.26(17) . 8_556 ?
N5 Co1 N8 178.03(16) . 8_556 ?
O2 Co1 N8 88.87(15) 6_556 8_556 ?
O5 Co1 O1 92.96(12) . 6_556 ?
N1 Co1 O1 159.68(14) . 6_556 ?
N5 Co1 O1 87.58(14) . 6_556 ?
O2 Co1 O1 60.84(11) 6_556 6_556 ?
N8 Co1 O1 91.78(15) 8_556 6_556 ?
O5 Co1 C1 123.20(14) . 6_556 ?
N1 Co1 C1 129.54(15) . 6_556 ?
N5 Co1 C1 88.29(14) . 6_556 ?
O2 Co1 C1 30.57(12) 6_556 6_556 ?
N8 Co1 C1 90.22(16) 8_556 6_556 ?
O1 Co1 C1 30.27(13) 6_556 6_556 ?
O4 Co2 N3 105.05(14) . 1_554 ?
O4 Co2 N7 89.67(14) . . ?
N3 Co2 N7 94.79(15) 1_554 . ?
O4 Co2 O7 155.89(12) . 6_565 ?
N3 Co2 O7 99.06(13) 1_554 6_565 ?
N7 Co2 O7 88.31(14) . 6_565 ?
O4 Co2 N6 92.08(15) . 8 ?
N3 Co2 N6 86.97(16) 1_554 8 ?
N7 Co2 N6 177.12(15) . 8 ?
O7 Co2 N6 89.17(14) 6_565 8 ?
O4 Co2 O8 94.97(12) . 6_565 ?
N3 Co2 O8 159.39(14) 1_554 6_565 ?
N7 Co2 O8 90.08(13) . 6_565 ?
O7 Co2 O8 61.01(11) 6_565 6_565 ?
N6 Co2 O8 87.48(14) 8 6_565 ?
O4 Co2 C13 125.40(14) . 6_565 ?
N3 Co2 C13 129.42(15) 1_554 6_565 ?
N7 Co2 C13 89.31(14) . 6_565 ?
O7 Co2 C13 30.56(13) 6_565 6_565 ?
N6 Co2 C13 87.82(15) 8 6_565 ?
O8 Co2 C13 30.45(13) 6_565 6_565 ?
C1 O1 Co1 88.4(3) . 6 ?
C1 O2 Co1 89.2(3) . 6 ?
C2 O4 Co2 132.9(3) . . ?
C12 O5 Co1 128.7(3) . . ?
C13 O7 Co2 89.5(3) . 6_566 ?
C13 O8 Co2 88.8(3) . 6_566 ?
C9 N1 N2 104.2(4) . . ?
C9 N1 Co1 138.5(3) . . ?
N2 N1 Co1 117.2(3) . . ?
C11 N2 N1 111.7(4) . . ?
C11 N2 H2 124.1 . . ?
N1 N2 H2 124.1 . . ?
C22 N3 N4 105.1(4) . . ?
C22 N3 Co2 139.9(3) . 1_556 ?
N4 N3 Co2 114.3(3) . 1_556 ?
C20 N4 N3 110.5(4) . . ?
C20 N4 H4 124.7 . . ?
N3 N4 H4 124.7 . . ?
C34 N5 C38 116.6(4) . . ?
C34 N5 Co1 120.0(3) . . ?
C38 N5 Co1 123.2(3) . . ?
C27 N6 C23 115.9(5) . . ?
C27 N6 Co2 121.6(4) . 8_456 ?
C23 N6 Co2 122.4(4) . 8_456 ?
C39 N7 C43 118.6(7) . . ?
C39' N7 C43' 114.1(11) . . ?
C39' N7 Co2 124.9(9) . . ?
C39 N7 Co2 119.4(7) . . ?
C43 N7 Co2 120.9(5) . . ?
C43' N7 Co2 120.5(5) . . ?
C50 N8 C54 116.3(6) . . ?
C50' N8 C54' 114.2(17) . . ?
C50 N8 Co1 123.2(5) . 8_455 ?
C54 N8 Co1 119.8(5) . 8_455 ?
O1 C1 O2 121.5(4) . . ?
O1 C1 C3 119.6(4) . . ?
O2 C1 C3 118.8(4) . . ?
O1 C1 Co1 61.3(2) . 6 ?
O2 C1 Co1 60.2(2) . 6 ?
C3 C1 Co1 178.7(3) . 6 ?
O4 C2 O3 125.6(5) . . ?
O4 C2 C5 117.4(5) . . ?
O3 C2 C5 116.9(5) . . ?
C4 C3 C8 119.7(4) . . ?
C4 C3 C1 118.6(4) . . ?
C8 C3 C1 121.7(4) . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 C2 118.8(5) . . ?
C6 C5 C2 121.5(4) . . ?
C5 C6 C7 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 118.8(4) . . ?
C8 C7 C10 122.5(4) . . ?
C6 C7 C10 118.7(4) . . ?
C3 C8 C7 120.5(4) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
N1 C9 C10 113.0(4) . . ?
N1 C9 H9 123.5 . . ?
C10 C9 H9 123.5 . . ?
C9 C10 C11 102.7(4) . . ?
C9 C10 C7 131.2(5) . . ?
C11 C10 C7 126.0(5) . . ?
N2 C11 C10 108.0(5) . . ?
N2 C11 H11 126.0 . . ?
C10 C11 H11 126.0 . . ?
O5 C12 O6 125.6(5) . . ?
O5 C12 C14 118.7(5) . . ?
O6 C12 C14 115.7(5) . . ?
O8 C13 O7 120.7(4) . . ?
O8 C13 C16 120.1(4) . . ?
O7 C13 C16 119.2(4) . . ?
O8 C13 Co2 60.8(2) . 6_566 ?
O7 C13 Co2 59.9(2) . 6_566 ?
C16 C13 Co2 178.9(3) . 6_566 ?
C19 C14 C15 119.2(4) . . ?
C19 C14 C12 122.3(4) . . ?
C15 C14 C12 118.5(4) . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.3(4) . . ?
C15 C16 C13 118.8(4) . . ?
C17 C16 C13 121.9(4) . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.1(4) . . ?
C17 C18 C21 122.2(4) . . ?
C19 C18 C21 118.7(4) . . ?
C14 C19 C18 120.6(4) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
N4 C20 C21 108.7(5) . . ?
N4 C20 H20 125.7 . . ?
C21 C20 H20 125.7 . . ?
C22 C21 C20 102.6(4) . . ?
C22 C21 C18 131.4(5) . . ?
C20 C21 C18 125.9(4) . . ?
N3 C22 C21 112.8(4) . . ?
N3 C22 H22 123.6 . . ?
C21 C22 H22 123.6 . . ?
N6 C23 C24 123.4(6) . . ?
N6 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C25 120.4(6) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 115.5(5) . . ?
C26 C25 C28 122.5(5) . . ?
C24 C25 C28 122.0(6) . . ?
C25 C26 C27 121.0(6) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 H26 119.5 . . ?
N6 C27 C26 123.7(6) . . ?
N6 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
C33 C28 C29 116.0(7) . . ?
C29' C28 C33' 113.5(11) . . ?
C33 C28 C25 124.8(7) . . ?
C29' C28 C25 125.9(9) . . ?
C29 C28 C25 119.2(6) . . ?
C33' C28 C25 120.6(9) . . ?
C30 C29 C28 120.1(8) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
F4' C29' C28 121.6(14) . . ?
F4' C29' C30' 112.1(18) . . ?
C28 C29' C30' 125.9(17) . . ?
C29 C30 F3 117.2(8) . . ?
C29 C30 C31 124.4(8) . . ?
F3 C30 C31 118.2(7) . . ?
C31 C30' C29' 117.2(18) . . ?
C31 C30' H30' 121.4 . . ?
C29' C30' H30' 121.4 . . ?
C32 C31 C30 114.2(6) . . ?
C30' C31 C32' 118.1(12) . . ?
C30' C31 C36 120.9(9) . . ?
C32 C31 C36 121.8(6) . . ?
C30 C31 C36 124.0(6) . . ?
C32' C31 C36 120.5(8) . . ?
C33 C32 C31 121.1(8) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C33' C32' C31 123.0(18) . . ?
C33' C32' F3' 114.9(19) . . ?
C31 C32' F3' 120.3(13) . . ?
F4 C33 C28 119.4(7) . . ?
F4 C33 C32 116.7(8) . . ?
C28 C33 C32 123.9(9) . . ?
C32' C33' C28 120.9(19) . . ?
C32' C33' H33' 119.6 . . ?
C28 C33' H33' 119.6 . . ?
N5 C34 C35 124.2(5) . . ?
N5 C34 H34 117.9 . . ?
C35 C34 H34 117.9 . . ?
C34 C35 C36 119.3(4) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C37 C36 C35 116.8(5) . . ?
C37 C36 C31 122.2(5) . . ?
C35 C36 C31 120.9(5) . . ?
C36 C37 C38 120.2(5) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
N5 C38 C37 122.8(5) . . ?
N5 C38 H38 118.6 . . ?
C37 C38 H38 118.6 . . ?
N7 C39 C40 124.1(11) . . ?
N7 C39 H39 117.9 . . ?
C40 C39 H39 117.9 . . ?
N7 C39' C40' 125.1(17) . . ?
N7 C39' H39' 117.5 . . ?
C40' C39' H39' 117.5 . . ?
C39 C40 C41' 116.4(11) . . ?
C39 C40 H40 121.8 . . ?
C41' C40 H40 121.8 . . ?
C41' C40' C39' 122.5(17) . . ?
C41' C40' H40' 118.8 . . ?
C39' C40' H40' 118.8 . . ?
C40' C41' C42' 115.8(12) . . ?
C42 C41' C40 116.0(8) . . ?
C40' C41' C44 121.6(12) . . ?
C42 C41' C44 121.9(6) . . ?
C42' C41' C44 121.1(7) . . ?
C40 C41' C44 120.8(8) . . ?
F5 C41 C55 115(3) . . ?
F5 C41 C44 121.7(16) . . ?
C55 C41 C44 123(3) . . ?
C43 C42 C41' 120.4(8) . . ?
C43 C42 H42 119.8 . . ?
C41' C42 H42 119.8 . . ?
C43' C42' C41' 118.6(10) . . ?
C43' C42' H42' 120.7 . . ?
C41' C42' H42' 120.7 . . ?
N7 C43 C42 122.4(8) . . ?
N7 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C42' C43' N7 121.4(10) . . ?
C42' C43' H43' 119.3 . . ?
N7 C43' H43' 119.3 . . ?
C45 C44 C49 115.2(9) . . ?
C57 C44 C41 103.1(18) . . ?
C57 C44 C41' 122.2(14) . . ?
C45 C44 C41' 123.3(9) . . ?
C49 C44 C41' 121.2(8) . . ?
C41 C44 C41' 120.4(12) . . ?
F2 C45 C46 116.2(15) . . ?
F2 C45 C44 115.1(12) . . ?
C46 C45 C44 124.9(13) . . ?
C45 C46 C47 119.8(13) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 115.4(9) . . ?
C48 C47 C52 123.7(9) . . ?
C46 C47 C52 120.5(9) . . ?
C56 C47 C52 119.4(12) . . ?
C56 C47 C55 106.4(15) . . ?
C52 C47 C55 118.6(11) . . ?
C47 C48 C49 124.3(12) . . ?
C47 C48 F1 119.2(10) . . ?
C49 C48 F1 113.2(12) . . ?
C48 C49 C44 119.5(11) . . ?
C48 C49 H49 120.2 . . ?
C44 C49 H49 120.2 . . ?
N8 C50 C51 123.6(9) . . ?
N8 C50 H50 118.2 . . ?
C51 C50 H50 118.2 . . ?
N8 C50' C51' 125(3) . . ?
N8 C50' H50' 117.7 . . ?
C51' C50' H50' 117.7 . . ?
C52 C51 C50 120.0(9) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51' C50' 122(3) . . ?
C52 C51' H51' 119.0 . . ?
C50' C51' H51' 119.0 . . ?
C51 C52 C53 116.1(7) . . ?
C51' C52 C47 123.3(15) . . ?
C51 C52 C47 122.2(8) . . ?
C53 C52 C47 121.4(7) . . ?
C51' C52 C53' 113.9(18) . . ?
C47 C52 C53' 117.3(10) . . ?
C54 C53 C52 119.0(8) . . ?
C54 C53 H53 120.5 . . ?
C52 C53 H53 120.5 . . ?
C54' C53' C52 113(2) . . ?
C54' C53' H53' 123.5 . . ?
C52 C53' H53' 123.5 . . ?
N8 C54 C53 123.9(8) . . ?
N8 C54 H54 118.1 . . ?
C53 C54 H54 118.1 . . ?
C53' C54' N8 124(3) . . ?
C53' C54' H54' 118.0 . . ?
N8 C54' H54' 118.0 . . ?
C41 C55 C47 116(3) . . ?
C41 C55 H55 121.8 . . ?
C47 C55 H55 121.8 . . ?
C57 C56 C47 116(2) . . ?
C57 C56 F8 113(2) . . ?
C47 C56 F8 127(2) . . ?
C44 C57 C56 126(3) . . ?
C44 C57 H57 116.8 . . ?
C56 C57 H57 116.8 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O5 2.057(3) . ?
Co1 N1 2.124(4) . ?
Co1 N5 2.143(4) . ?
Co1 O2 2.148(3) 6_556 ?
Co1 N8 2.156(4) 8_556 ?
Co1 O1 2.171(3) 6_556 ?
Co1 C1 2.474(5) 6_556 ?
Co2 O4 2.063(3) . ?
Co2 N3 2.118(4) 1_554 ?
Co2 N7 2.143(4) . ?
Co2 O7 2.144(3) 6_565 ?
Co2 N6 2.161(4) 8 ?
Co2 O8 2.162(3) 6_565 ?
Co2 C13 2.477(4) 6_565 ?
F1 C48 1.515(17) . ?
F2 C45 1.236(18) . ?
F3 C30 1.361(11) . ?
F3' C32' 1.48(3) . ?
F4 C33 1.371(11) . ?
F4' C29' 1.37(2) . ?
F5 C41 1.34(3) . ?
F8 C56 1.565(10) . ?
O1 C1 1.248(5) . ?
O2 C1 1.258(5) . ?
O3 C2 1.262(6) . ?
O4 C2 1.254(6) . ?
O5 C12 1.248(6) . ?
O6 C12 1.256(6) . ?
O7 C13 1.259(5) . ?
O8 C13 1.255(5) . ?
N1 C9 1.318(6) . ?
N1 N2 1.362(6) . ?
N2 C11 1.324(6) . ?
N2 H2 0.8600 . ?
N3 C22 1.315(6) . ?
N3 N4 1.362(6) . ?
N4 C20 1.327(6) . ?
N4 H4 0.8600 . ?
N5 C34 1.329(6) . ?
N5 C38 1.340(6) . ?
N6 C27 1.319(7) . ?
N6 C23 1.336(7) . ?
N7 C39' 1.32(2) . ?
N7 C39 1.322(15) . ?
N7 C43 1.340(9) . ?
N7 C43' 1.380(13) . ?
N8 C50' 1.28(3) . ?
N8 C50 1.326(10) . ?
N8 C54 1.329(10) . ?
N8 C54' 1.39(3) . ?
C1 C3 1.499(6) . ?
C2 C5 1.506(7) . ?
C3 C4 1.389(7) . ?
C3 C8 1.389(6) . ?
C4 C5 1.386(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.387(7) . ?
C6 C7 1.400(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.399(6) . ?
C7 C10 1.462(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.391(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(7) . ?
C11 H11 0.9300 . ?
C12 C14 1.509(7) . ?
C13 C16 1.486(6) . ?
C14 C19 1.386(6) . ?
C14 C15 1.390(7) . ?
C15 C16 1.382(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(6) . ?
C17 C18 1.388(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.403(6) . ?
C18 C21 1.466(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.394(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.380(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.370(9) . ?
C25 C28 1.466(8) . ?
C26 C27 1.372(8) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C33 1.377(11) . ?
C28 C29' 1.40(2) . ?
C28 C29 1.406(11) . ?
C28 C33' 1.45(2) . ?
C29 C30 1.354(12) . ?
C29 H29 0.9300 . ?
C29' C30' 1.42(2) . ?
C30 C31 1.430(10) . ?
C30' C31 1.36(2) . ?
C30' H30' 0.9300 . ?
C31 C32 1.384(11) . ?
C31 C32' 1.44(2) . ?
C31 C36 1.468(7) . ?
C32 C33 1.383(12) . ?
C32 H32 0.9300 . ?
C32' C33' 1.33(2) . ?
C33' H33' 0.9300 . ?
C34 C35 1.368(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.398(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.373(7) . ?
C37 C38 1.384(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.387(18) . ?
C39 H39 0.9300 . ?
C39' C40' 1.37(3) . ?
C39' H39' 0.9300 . ?
C40 C41' 1.474(14) . ?
C40 H40 0.9300 . ?
C40' C41' 1.24(2) . ?
C40' H40' 0.9300 . ?
C41' C42 1.384(11) . ?
C41' C42' 1.459(13) . ?
C41' C44 1.475(8) . ?
C41 C55 1.38(3) . ?
C41 C44 1.45(3) . ?
C42 C43 1.376(12) . ?
C42 H42 0.9300 . ?
C42' C43' 1.376(16) . ?
C42' H42' 0.9300 . ?
C43 H43 0.9300 . ?
C43' H43' 0.9300 . ?
C44 C57 1.36(3) . ?
C44 C45 1.374(17) . ?
C44 C49 1.395(14) . ?
C45 C46 1.352(17) . ?
C46 C47 1.407(17) . ?
C46 H46 0.9300 . ?
C47 C48 1.357(15) . ?
C47 C56 1.45(3) . ?
C47 C52 1.483(9) . ?
C47 C55 1.50(3) . ?
C48 C49 1.384(15) . ?
C49 H49 0.9300 . ?
C50 C51 1.392(12) . ?
C50 H50 0.9300 . ?
C50' C51' 1.44(3) . ?
C50' H50' 0.9300 . ?
C51 C52 1.343(12) . ?
C51 H51 0.9300 . ?
C51' C52 1.18(3) . ?
C51' H51' 0.9300 . ?
C52 C53 1.432(12) . ?
C52 C53' 1.58(3) . ?
C53 C54 1.360(11) . ?
C53 H53 0.9300 . ?
C53' C54' 1.381(10) . ?
C53' H53' 0.9300 . ?
C54 H54 0.9300 . ?
C54' H54' 0.9300 . ?
C55 H55 0.9300 . ?
C56 C57 1.40(3) . ?
C57 H57 0.9300 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N1 N2 C11 -4.7(6) . . . . ?
Co1 N1 N2 C11 179.3(4) . . . . ?
C22 N3 N4 C20 -3.8(6) . . . . ?
Co2 N3 N4 C20 -176.0(4) 1_556 . . . ?
Co1 O1 C1 O2 0.6(5) 6 . . . ?
Co1 O1 C1 C3 -179.1(4) 6 . . . ?
Co1 O2 C1 O1 -0.6(5) 6 . . . ?
Co1 O2 C1 C3 179.1(4) 6 . . . ?
Co2 O4 C2 O3 4.5(8) . . . . ?
Co2 O4 C2 C5 -173.4(3) . . . . ?
O1 C1 C3 C4 168.5(5) . . . . ?
O2 C1 C3 C4 -11.1(7) . . . . ?
O1 C1 C3 C8 -10.1(7) . . . . ?
O2 C1 C3 C8 170.2(4) . . . . ?
C8 C3 C4 C5 -2.6(8) . . . . ?
C1 C3 C4 C5 178.7(5) . . . . ?
C3 C4 C5 C6 -0.7(9) . . . . ?
C3 C4 C5 C2 178.2(5) . . . . ?
O4 C2 C5 C4 146.9(5) . . . . ?
O3 C2 C5 C4 -31.2(8) . . . . ?
O4 C2 C5 C6 -34.3(8) . . . . ?
O3 C2 C5 C6 147.6(5) . . . . ?
C4 C5 C6 C7 4.1(8) . . . . ?
C2 C5 C6 C7 -174.7(5) . . . . ?
C5 C6 C7 C8 -4.2(8) . . . . ?
C5 C6 C7 C10 178.4(5) . . . . ?
C4 C3 C8 C7 2.4(8) . . . . ?
C1 C3 C8 C7 -178.9(5) . . . . ?
C6 C7 C8 C3 0.9(7) . . . . ?
C10 C7 C8 C3 178.2(5) . . . . ?
N2 N1 C9 C10 7.0(6) . . . . ?
Co1 N1 C9 C10 -178.5(4) . . . . ?
N1 C9 C10 C11 -6.5(6) . . . . ?
N1 C9 C10 C7 176.6(5) . . . . ?
C8 C7 C10 C9 29.8(9) . . . . ?
C6 C7 C10 C9 -152.9(6) . . . . ?
C8 C7 C10 C11 -146.5(6) . . . . ?
C6 C7 C10 C11 30.8(8) . . . . ?
N1 N2 C11 C10 0.9(7) . . . . ?
C9 C10 C11 N2 3.2(6) . . . . ?
C7 C10 C11 N2 -179.7(5) . . . . ?
Co1 O5 C12 O6 1.9(8) . . . . ?
Co1 O5 C12 C14 -178.6(3) . . . . ?
Co2 O8 C13 O7 -0.8(4) 6_566 . . . ?
Co2 O8 C13 C16 179.2(4) 6_566 . . . ?
Co2 O7 C13 O8 0.8(4) 6_566 . . . ?
Co2 O7 C13 C16 -179.1(4) 6_566 . . . ?
O5 C12 C14 C19 -31.2(8) . . . . ?
O6 C12 C14 C19 148.4(5) . . . . ?
O5 C12 C14 C15 151.1(5) . . . . ?
O6 C12 C14 C15 -29.4(7) . . . . ?
C19 C14 C15 C16 -2.1(8) . . . . ?
C12 C14 C15 C16 175.7(5) . . . . ?
C14 C15 C16 C17 -1.3(8) . . . . ?
C14 C15 C16 C13 179.6(5) . . . . ?
O8 C13 C16 C15 179.0(4) . . . . ?
O7 C13 C16 C15 -1.0(7) . . . . ?
O8 C13 C16 C17 -0.1(7) . . . . ?
O7 C13 C16 C17 179.9(4) . . . . ?
C15 C16 C17 C18 2.9(7) . . . . ?
C13 C16 C17 C18 -178.0(4) . . . . ?
C16 C17 C18 C19 -1.2(7) . . . . ?
C16 C17 C18 C21 178.2(5) . . . . ?
C15 C14 C19 C18 3.9(8) . . . . ?
C12 C14 C19 C18 -173.9(5) . . . . ?
C17 C18 C19 C14 -2.2(8) . . . . ?
C21 C18 C19 C14 178.4(5) . . . . ?
N3 N4 C20 C21 0.7(6) . . . . ?
N4 C20 C21 C22 2.6(6) . . . . ?
N4 C20 C21 C18 -178.2(5) . . . . ?
C17 C18 C21 C22 28.2(9) . . . . ?
C19 C18 C21 C22 -152.4(6) . . . . ?
C17 C18 C21 C20 -150.7(5) . . . . ?
C19 C18 C21 C20 28.6(8) . . . . ?
N4 N3 C22 C21 5.7(6) . . . . ?
Co2 N3 C22 C21 174.5(4) 1_556 . . . ?
C20 C21 C22 N3 -5.2(6) . . . . ?
C18 C21 C22 N3 175.6(5) . . . . ?
C27 N6 C23 C24 4.9(9) . . . . ?
Co2 N6 C23 C24 -179.1(5) 8_456 . . . ?
N6 C23 C24 C25 -1.6(10) . . . . ?
C23 C24 C25 C26 -2.0(10) . . . . ?
C23 C24 C25 C28 174.9(6) . . . . ?
C24 C25 C26 C27 2.1(10) . . . . ?
C28 C25 C26 C27 -174.7(6) . . . . ?
C23 N6 C27 C26 -4.7(9) . . . . ?
Co2 N6 C27 C26 179.3(5) 8_456 . . . ?
C25 C26 C27 N6 1.3(11) . . . . ?
C26 C25 C28 C33 -32.4(11) . . . . ?
C24 C25 C28 C33 151.0(8) . . . . ?
C26 C25 C28 C29' -141.1(13) . . . . ?
C24 C25 C28 C29' 42.3(15) . . . . ?
C26 C25 C28 C29 148.7(8) . . . . ?
C24 C25 C28 C29 -27.9(11) . . . . ?
C26 C25 C28 C33' 35.8(13) . . . . ?
C24 C25 C28 C33' -140.8(11) . . . . ?
C33 C28 C29 C30 2.0(14) . . . . ?
C25 C28 C29 C30 -179.0(8) . . . . ?
C33' C28 C29' F4' 180.0(17) . . . . ?
C25 C28 C29' F4' -3(2) . . . . ?
C33' C28 C29' C30' 7(3) . . . . ?
C25 C28 C29' C30' -175.7(15) . . . . ?
C28 C29 C30 F3 177.5(8) . . . . ?
C28 C29 C30 C31 2.9(16) . . . . ?
F4' C29' C30' C31 -176.5(16) . . . . ?
C28 C29' C30' C31 -3(3) . . . . ?
C29' C30' C31 C32' -7(2) . . . . ?
C29' C30' C31 C36 -179.2(13) . . . . ?
C29 C30 C31 C32 -6.3(14) . . . . ?
F3 C30 C31 C32 179.3(8) . . . . ?
C29 C30 C31 C36 175.9(8) . . . . ?
F3 C30 C31 C36 1.4(12) . . . . ?
C30 C31 C32 C33 4.8(13) . . . . ?
C36 C31 C32 C33 -177.3(8) . . . . ?
C30' C31 C32' C33' 14(3) . . . . ?
C36 C31 C32' C33' -173.9(16) . . . . ?
C30' C31 C32' F3' 178.4(16) . . . . ?
C36 C31 C32' F3' -10(2) . . . . ?
C29 C28 C33 F4 177.1(9) . . . . ?
C25 C28 C33 F4 -1.8(14) . . . . ?
C29 C28 C33 C32 -3.4(15) . . . . ?
C25 C28 C33 C32 177.7(9) . . . . ?
C31 C32 C33 F4 179.3(9) . . . . ?
C31 C32 C33 C28 -0.2(17) . . . . ?
C31 C32' C33' C28 -10(3) . . . . ?
F3' C32' C33' C28 -174.9(15) . . . . ?
C29' C28 C33' C32' -1(2) . . . . ?
C25 C28 C33' C32' -177.7(15) . . . . ?
C38 N5 C34 C35 -1.2(8) . . . . ?
Co1 N5 C34 C35 -176.1(4) . . . . ?
N5 C34 C35 C36 -0.6(8) . . . . ?
C34 C35 C36 C37 1.9(8) . . . . ?
C34 C35 C36 C31 -179.8(5) . . . . ?
C30' C31 C36 C37 147.1(11) . . . . ?
C32 C31 C36 C37 38.2(10) . . . . ?
C30 C31 C36 C37 -144.0(7) . . . . ?
C32' C31 C36 C37 -24.5(12) . . . . ?
C30' C31 C36 C35 -31.1(13) . . . . ?
C32 C31 C36 C35 -140.0(7) . . . . ?
C30 C31 C36 C35 37.7(9) . . . . ?
C32' C31 C36 C35 157.3(11) . . . . ?
C35 C36 C37 C38 -1.4(8) . . . . ?
C31 C36 C37 C38 -179.7(5) . . . . ?
C34 N5 C38 C37 1.7(8) . . . . ?
Co1 N5 C38 C37 176.5(4) . . . . ?
C36 C37 C38 N5 -0.5(9) . . . . ?
C43 N7 C39 C40 7.6(15) . . . . ?
Co2 N7 C39 C40 175.2(9) . . . . ?
C43' N7 C39' C40' -7.3(19) . . . . ?
Co2 N7 C39' C40' -179.6(11) . . . . ?
N7 C39 C40 C41' 4.2(17) . . . . ?
N7 C39' C40' C41' -6(2) . . . . ?
C39' C40' C41' C42' 17(2) . . . . ?
C39' C40' C41' C44 -177.0(12) . . . . ?
C39 C40 C41' C42 -14.6(15) . . . . ?
C39 C40 C41' C44 178.5(9) . . . . ?
C40 C41' C42 C43 14.0(15) . . . . ?
C44 C41' C42 C43 -179.2(9) . . . . ?
C40' C41' C42' C43' -15.4(18) . . . . ?
C44 C41' C42' C43' 178.5(10) . . . . ?
C39 N7 C43 C42 -8.8(14) . . . . ?
Co2 N7 C43 C42 -176.2(8) . . . . ?
C41' C42 C43 N7 -2.5(16) . . . . ?
C41' C42' C43' N7 2.8(19) . . . . ?
C39' N7 C43' C42' 7.9(17) . . . . ?
Co2 N7 C43' C42' -179.5(10) . . . . ?
F5 C41 C44 C57 -140(2) . . . . ?
C55 C41 C44 C57 43(3) . . . . ?
F5 C41 C44 C41' 0(3) . . . . ?
C55 C41 C44 C41' -176.4(18) . . . . ?
C42 C41' C44 C57 -70(2) . . . . ?
C40 C41' C44 C57 96.3(19) . . . . ?
C40' C41' C44 C45 34.7(18) . . . . ?
C42' C41' C44 C45 -159.9(14) . . . . ?
C40' C41' C44 C49 -152.5(15) . . . . ?
C42' C41' C44 C49 12.8(15) . . . . ?
C42 C41' C44 C41 157.2(14) . . . . ?
C40 C41' C44 C41 -36.7(17) . . . . ?
C49 C44 C45 F2 -152.5(16) . . . . ?
C41' C44 C45 F2 21(2) . . . . ?
C49 C44 C45 C46 4(3) . . . . ?
C41' C44 C45 C46 177.6(16) . . . . ?
F2 C45 C46 C47 161.3(18) . . . . ?
C44 C45 C46 C47 5(3) . . . . ?
C45 C46 C47 C48 -9(2) . . . . ?
C45 C46 C47 C52 177.2(14) . . . . ?
C46 C47 C48 C49 5(2) . . . . ?
C52 C47 C48 C49 178.4(14) . . . . ?
C46 C47 C48 F1 163.2(15) . . . . ?
C52 C47 C48 F1 -23(2) . . . . ?
C47 C48 C49 C44 4(3) . . . . ?
F1 C48 C49 C44 -155.3(14) . . . . ?
C45 C44 C49 C48 -9(2) . . . . ?
C41' C44 C49 C48 178.1(13) . . . . ?
C54 N8 C50 C51 -5.8(15) . . . . ?
Co1 N8 C50 C51 -176.2(8) 8_455 . . . ?
C54' N8 C50' C51' 11(4) . . . . ?
Co1 N8 C50' C51' 177(2) 8_455 . . . ?
N8 C50 C51 C52 -2.3(18) . . . . ?
N8 C50' C51' C52 12(5) . . . . ?
C50' C51' C52 C47 176(2) . . . . ?
C50' C51' C52 C53' -31(4) . . . . ?
C50 C51 C52 C53 9.3(16) . . . . ?
C50 C51 C52 C47 -176.6(9) . . . . ?
C48 C47 C52 C51' -82(3) . . . . ?
C46 C47 C52 C51' 92(2) . . . . ?
C56 C47 C52 C51 9.1(19) . . . . ?
C55 C47 C52 C51 141.7(14) . . . . ?
C56 C47 C52 C53 -177.1(16) . . . . ?
C55 C47 C52 C53 -44.6(16) . . . . ?
C48 C47 C52 C53' 126.2(17) . . . . ?
C46 C47 C52 C53' -60.7(18) . . . . ?
C51 C52 C53 C54 -8.6(15) . . . . ?
C47 C52 C53 C54 177.3(9) . . . . ?
C51' C52 C53' C54' 29(3) . . . . ?
C47 C52 C53' C54' -175.8(18) . . . . ?
C50 N8 C54 C53 6.5(15) . . . . ?
Co1 N8 C54 C53 177.3(8) 8_455 . . . ?
C52 C53 C54 N8 0.6(17) . . . . ?
C52 C53' C54' N8 -8(4) . . . . ?
C50' N8 C54' C53' -10(3) . . . . ?
Co1 N8 C54' C53' -177(2) 8_455 . . . ?
F5 C41 C55 C47 177.2(18) . . . . ?
C44 C41 C55 C47 -6(3) . . . . ?
C56 C47 C55 C41 -38(2) . . . . ?
C52 C47 C55 C41 -175.7(17) . . . . ?
C52 C47 C56 C57 -180(2) . . . . ?
C55 C47 C56 C57 42(3) . . . . ?
C52 C47 C56 F8 -24(3) . . . . ?
C55 C47 C56 F8 -162(2) . . . . ?
C41 C44 C57 C56 -39(3) . . . . ?
C41' C44 C57 C56 -179(2) . . . . ?
C47 C56 C57 C44 -3(4) . . . . ?
F8 C56 C57 C44 -162(3) . . . . ?
