#------------------------------------------------------------------------------
#$Date: 2021-01-05 08:21:11 +0100 (mar 05 de ene de 2021) $
#$Revision: 260509 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/62/7706252.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_7706252
loop_
_publ_author_name
'Papanikolaou, Michael G.'
'Elliott, Alexander'
'McAllister, James'
'Gallos, John K.'
'Keramidas, Anastasios D.'
'Kabanos, Themistoklis A.'
'Sproules, Stephen'
'Miras, Haralampos N.'
_publ_section_title
;
 Electrocatalytic hydrogen production by dinuclear cobalt(II) compounds
 containing redox-active diamidate ligands: a combined experimental and
 theoretical study.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15718
_journal_page_last               15730
_journal_paper_doi               10.1039/d0dt02617d
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C127.5 H120 Cl7 Co4 F12 N20 O11 Sb2'
_chemical_formula_weight         3063.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-10-23 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                94.357(2)
_cell_angle_beta                 98.039(2)
_cell_angle_gamma                115.043(2)
_cell_formula_units_Z            2
_cell_length_a                   14.7291(3)
_cell_length_b                   17.3069(5)
_cell_length_c                   28.5952(5)
_cell_measurement_reflns_used    17745
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.9240
_cell_measurement_theta_min      3.4900
_cell_volume                     6464.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    Diamond3
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            58326
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.847
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.288
_diffrn_reflns_theta_min         3.294
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_description       block
_exptl_crystal_F_000             3100
_refine_diff_density_max         2.790
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1606
_refine_ls_number_reflns         29918
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0825
_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)+(0.0446P)²+67.3637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22241
_reflns_number_total             29918
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02617d2.cif
_cod_data_source_block           Compound_4
_cod_original_formula_sum        'C127.50 H120 Cl7 Co4 F12 N20 O11 Sb2'
_cod_database_code               7706252
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Sb1 Sb 0.07654(3) 0.78608(3) 0.64836(2) 0.02737(12) Uani 1 1 d . . . . .
Sb2 Sb 0.02433(4) 0.83073(4) 0.91082(2) 0.04047(15) Uani 1 1 d . . . . .
Co2 Co 0.90580(6) 0.06913(5) 0.65042(3) 0.01443(16) Uani 1 1 d . . . . .
Co1 Co 0.71392(6) 0.17499(5) 0.62015(3) 0.01654(17) Uani 1 1 d . . . . .
Co2A Co 0.53030(6) 0.29100(5) 0.87820(3) 0.01773(17) Uani 1 1 d . . . . .
Co1A Co 0.81150(6) 0.40737(6) 0.85201(3) 0.01987(18) Uani 1 1 d . . . . .
Cl41 Cl -0.33074(18) 0.57923(15) 0.56708(8) 0.0479(5) Uani 1 1 d . . . . .
Cl40 Cl -0.3085(2) 0.68995(14) 0.65387(8) 0.0520(6) Uani 1 1 d . . . . .
Cl3A Cl 0.3226(2) 0.15945(17) 0.02011(8) 0.0543(6) Uani 1 1 d . . . . .
Cl4A Cl 0.1735(2) 0.17045(19) -0.05340(8) 0.0658(7) Uani 1 1 d . . . . .
Cl60 Cl 0.2956(2) 0.3327(2) 0.62451(12) 0.0754(8) Uani 1 1 d . . . . .
Cl61 Cl 0.4415(3) 0.5069(2) 0.66531(14) 0.0905(11) Uani 1 1 d . . . . .
O4 O 0.7638(3) 0.0400(3) 0.50861(15) 0.0233(10) Uani 1 1 d . . . . .
O2 O 0.8514(3) 0.2044(3) 0.76051(14) 0.0219(9) Uani 1 1 d . . . . .
O2A O 0.5999(3) 0.1971(3) 0.75577(15) 0.0232(10) Uani 1 1 d . . . . .
O4A O 0.7484(4) 0.5132(3) 0.97071(16) 0.0270(10) Uani 1 1 d . . . . .
O3 O 1.1175(3) 0.3051(3) 0.70669(16) 0.0247(10) Uani 1 1 d . . . . .
O1 O 0.6750(3) -0.1536(3) 0.58771(16) 0.0240(10) Uani 1 1 d . . . . .
F3 F 0.1093(4) 0.7990(3) 0.58761(16) 0.0473(12) Uani 1 1 d . . . . .
N2 N 0.6973(4) 0.0824(3) 0.56960(17) 0.0166(10) Uani 1 1 d . . . . .
N1 N 0.9169(4) 0.1628(3) 0.61206(16) 0.0150(10) Uani 1 1 d . . . . .
N10 N 0.9937(4) 0.1636(3) 0.69889(17) 0.0164(10) Uani 1 1 d . . . . .
O3A O 0.4331(4) 0.3288(3) 0.74807(17) 0.0305(11) Uani 1 1 d . . . . .
N7 N 0.8253(4) -0.0274(3) 0.60261(17) 0.0175(10) Uani 1 1 d . . . . .
N6 N 0.7709(4) 0.0422(3) 0.66847(17) 0.0161(10) Uani 1 1 d . . . . .
F4 F 0.1968(4) 0.8825(3) 0.67347(19) 0.0642(18) Uani 1 1 d . . . . .
F12 F 0.0677(4) 0.8350(4) 0.85196(17) 0.0559(14) Uani 1 1 d . . . . .
N2A N 0.7086(4) 0.3352(3) 0.79512(18) 0.0202(11) Uani 1 1 d . . . . .
N8 N 1.0193(4) 0.0638(3) 0.62455(17) 0.0185(10) Uani 1 1 d . . . . .
O1A O 0.6605(4) 0.2599(4) 1.00196(16) 0.0339(12) Uani 1 1 d . . . . .
N9A N 0.5815(4) 0.3114(3) 0.94468(18) 0.0197(11) Uani 1 1 d . . . . .
N5 N 0.8085(4) 0.2249(3) 0.68244(17) 0.0173(10) Uani 1 1 d . . . . .
N10A N 0.4343(4) 0.3321(3) 0.89765(19) 0.0216(11) Uani 1 1 d . . . . .
N3 N 0.5645(4) 0.0999(3) 0.61776(18) 0.0184(10) Uani 1 1 d . . . . .
F5 F 0.0448(4) 0.7749(4) 0.70948(19) 0.0609(16) Uani 1 1 d . . . . .
N1A N 0.6345(4) 0.2478(3) 0.87594(17) 0.0169(10) Uani 1 1 d . . . . .
F1 F 0.0072(5) 0.8536(4) 0.6392(2) 0.0684(19) Uani 1 1 d . . . . .
N4A N 0.8001(4) 0.4372(3) 0.91848(17) 0.0190(11) Uani 1 1 d . . . . .
N9 N 0.9248(4) 0.0000(3) 0.69833(17) 0.0177(10) Uani 1 1 d . . . . .
N6A N 0.6048(4) 0.4082(3) 0.86111(18) 0.0186(10) Uani 1 1 d . . . . .
F2 F 0.1407(5) 0.7143(4) 0.6567(2) 0.0665(17) Uani 1 1 d . . . . .
N7A N 0.4695(4) 0.2656(4) 0.81214(19) 0.0218(11) Uani 1 1 d . . . . .
N8A N 0.4330(4) 0.1727(4) 0.87917(19) 0.0221(11) Uani 1 1 d . . . . .
N4 N 0.7666(4) 0.3005(3) 0.61091(18) 0.0193(11) Uani 1 1 d . . . . .
F6 F -0.0446(4) 0.6884(4) 0.6229(2) 0.0741(19) Uani 1 1 d . . . . .
N3A N 0.8513(4) 0.4969(4) 0.80789(19) 0.0245(12) Uani 1 1 d . . . . .
N5A N 0.9134(4) 0.3700(4) 0.88403(19) 0.0226(11) Uani 1 1 d . . . . .
F11 F -0.0707(5) 0.7164(4) 0.8913(2) 0.0668(17) Uani 1 1 d . . . . .
F10 F -0.0219(5) 0.8234(5) 0.9681(2) 0.077(2) Uani 1 1 d . . . . .
C11 C 0.8722(4) 0.1601(4) 0.5674(2) 0.0156(11) Uani 1 1 d . . . . .
C17 C 1.0255(4) 0.1408(4) 0.7416(2) 0.0181(12) Uani 1 1 d . . . . .
C15 C 0.9977(4) 0.2377(4) 0.6331(2) 0.0172(12) Uani 1 1 d . . . . .
C21 C 0.9848(4) 0.0505(4) 0.7406(2) 0.0182(12) Uani 1 1 d . . . . .
C16' C 0.7321(5) -0.0803(4) 0.6092(2) 0.0171(12) Uani 1 1 d . . . . .
C16 C 1.0430(4) 0.2405(4) 0.6840(2) 0.0170(12) Uani 1 1 d . . . . .
C10 C 0.7703(5) 0.0844(4) 0.5452(2) 0.0178(12) Uani 1 1 d . . . . .
C10' C 0.8095(4) 0.1792(4) 0.7185(2) 0.0168(12) Uani 1 1 d . . . . .
C15' C 0.7031(5) -0.0402(4) 0.6494(2) 0.0182(12) Uani 1 1 d . . . . .
C8 C 0.5638(5) -0.0594(4) 0.5269(2) 0.0211(13) Uani 1 1 d . . . . .
H9AA H 0.6073 -0.0678 0.5087 0.025 Uiso 1 1 calc R U . . .
C14 C 1.0386(5) 0.3078(4) 0.6097(2) 0.0204(13) Uani 1 1 d . . . . .
H0BA H 1.0930 0.3583 0.6260 0.025 Uiso 1 1 calc R U . . .
C9' C 0.8661(4) 0.3141(4) 0.6876(2) 0.0178(12) Uani 1 1 d . . . . .
C9 C 0.5980(5) 0.0155(4) 0.5581(2) 0.0173(12) Uani 1 1 d . . . . .
C11' C 0.7446(5) 0.0835(4) 0.7014(2) 0.0165(12) Uani 1 1 d . . . . .
C21' C 0.9858(5) -0.0010(4) 0.5865(2) 0.0183(12) Uani 1 1 d . . . . .
C10A C 0.6515(5) 0.2492(4) 0.7912(2) 0.0191(12) Uani 1 1 d . . . . .
C17' C 0.8797(5) -0.0515(4) 0.5734(2) 0.0183(12) Uani 1 1 d . . . . .
C5 C 0.5280(4) 0.0268(4) 0.5849(2) 0.0174(12) Uani 1 1 d . . . . .
11A' C 0.6761(4) 0.4815(4) 0.8884(2) 0.0193(12) Uani 1 1 d . . . . .
C13 C 0.9989(5) 0.3036(4) 0.5614(2) 0.0207(13) Uani 1 1 d . . . . .
C25' C 1.1185(5) 0.1120(4) 0.6395(2) 0.0220(13) Uani 1 1 d . . . . .
C14A C 0.7128(5) 0.1781(4) 0.9264(2) 0.0226(13) Uani 1 1 d . . . . .
H1CA H 0.7307 0.1680 0.9570 0.027 Uiso 1 1 calc R U . . .
F7 F -0.0706(5) 0.8707(5) 0.8873(3) 0.083(2) Uani 1 1 d . . . . .
F8 F 0.1248(5) 0.8004(6) 0.9365(3) 0.084(4) Uani 0.91(2) 1 d . . P . .
C12 C 0.9134(4) 0.2278(4) 0.5418(2) 0.0181(12) Uani 1 1 d . . . . .
H2CA H 0.8823 0.2219 0.5102 0.022 Uiso 1 1 calc R U . . .
C16A C 0.6360(5) 0.2692(4) 0.9606(2) 0.0232(13) Uani 1 1 d . . . . .
12A' C 0.6891(5) 0.5628(4) 0.8765(2) 0.0233(13) Uani 1 1 d . . . . .
H4CA H 0.7374 0.6126 0.8963 0.028 Uiso 1 1 calc R U . . .
10A' C 0.7457(5) 0.4776(4) 0.9312(2) 0.0206(13) Uani 1 1 d . . . . .
17A' C 0.3930(5) 0.1809(4) 0.7970(2) 0.0232(13) Uani 1 1 d . . . . .
C15A C 0.6638(5) 0.2302(4) 0.9196(2) 0.0189(12) Uani 1 1 d . . . . .
C5A' C 0.9220(5) 0.3805(4) 0.9329(2) 0.0218(13) Uani 1 1 d . . . . .
C11A C 0.6645(4) 0.2187(4) 0.8386(2) 0.0156(11) Uani 1 1 d . . . . .
C9A' C 0.8625(5) 0.4170(4) 0.9526(2) 0.0205(13) Uani 1 1 d . . . . .
C21A C 0.4524(5) 0.3548(4) 0.9462(2) 0.0214(13) Uani 1 1 d . . . . .
C1' C 0.7415(5) 0.3351(4) 0.5747(2) 0.0248(14) Uani 1 1 d . . . . .
H2DA H 0.6890 0.2990 0.5498 0.030 Uiso 1 1 calc R U . . .
C1A C 0.9241(5) 0.5767(5) 0.8161(3) 0.0300(16) Uani 1 1 d . . . . .
H3DA H 0.9686 0.5963 0.8455 0.036 Uiso 1 1 calc R U . . .
Cl92 Cl 0.4638(5) 0.9437(5) 0.9739(2) 0.064(2) Uiso 0.410(7) 1 d . . P . .
C5' C 0.8432(4) 0.3528(4) 0.6481(2) 0.0176(12) Uani 1 1 d . . . . .
15A' C 0.5552(5) 0.4150(4) 0.8190(2) 0.0224(13) Uani 1 1 d . . . . .
C13A C 0.7352(5) 0.1408(4) 0.8876(2) 0.0221(13) Uani 1 1 d . . . . .
C9A C 0.7079(5) 0.3813(4) 0.7565(2) 0.0207(13) Uani 1 1 d . . . . .
C25 C 0.8877(5) -0.0838(4) 0.6949(2) 0.0235(13) Uani 1 1 d . . . . .
H9DA H 0.8487 -0.1173 0.6659 0.028 Uiso 1 1 calc R U . . .
C17A C 0.5332(5) 0.3443(4) 0.9733(2) 0.0197(12) Uani 1 1 d . . . . .
C12' C 0.6561(5) 0.0414(4) 0.7196(2) 0.0206(13) Uani 1 1 d . . . . .
H1EA H 0.6406 0.0718 0.7430 0.025 Uiso 1 1 calc R U . . .
C4 C 0.4259(5) -0.0373(4) 0.5789(2) 0.0214(13) Uani 1 1 d . . . . .
C22' C 1.0548(5) -0.0171(4) 0.5627(2) 0.0218(13) Uani 1 1 d . . . . .
C19' C 0.9112(5) -0.1319(4) 0.5104(2) 0.0239(14) Uani 1 1 d . . . . .
H4EA H 0.8853 -0.1756 0.4842 0.029 Uiso 1 1 calc R U . . .
C25A C 0.3611(5) 0.3428(5) 0.8709(3) 0.0280(15) Uani 1 1 d . . . . .
H5EA H 0.3487 0.3272 0.8380 0.034 Uiso 1 1 calc R U . . .
C18 C 1.0912(5) 0.1941(5) 0.7822(2) 0.0250(14) Uani 1 1 d . . . . .
H6EA H 1.1208 0.2536 0.7833 0.030 Uiso 1 1 calc R U . . .
21A' C 0.3764(5) 0.1310(4) 0.8343(2) 0.0229(13) Uani 1 1 d . . . . .
C5A C 0.7849(5) 0.4686(4) 0.7647(2) 0.0220(13) Uani 1 1 d . . . . .
C24' C 1.1911(5) 0.0999(5) 0.6163(2) 0.0245(14) Uani 1 1 d . . . . .
H9EA H 1.2603 0.1354 0.6271 0.029 Uiso 1 1 calc R U . . .
C22 C 1.0068(5) 0.0152(5) 0.7805(2) 0.0239(14) Uani 1 1 d . . . . .
F9 F 0.1193(6) 0.9470(5) 0.9306(3) 0.086(2) Uiso 1 1 d . . . . .
C6 C 0.3948(5) -0.1136(4) 0.5469(2) 0.0252(14) Uani 1 1 d . . . . .
H1FA H 0.3283 -0.1568 0.5428 0.030 Uiso 1 1 calc R U . . .
C26' C 0.5007(5) -0.0977(4) 0.7268(2) 0.0250(14) Uani 1 1 d . . . . .
C13' C 0.5901(5) -0.0458(4) 0.7034(2) 0.0212(13) Uani 1 1 d . . . . .
16A' C 0.4801(5) 0.3318(5) 0.7888(2) 0.0238(14) Uani 1 1 d . . . . .
C18' C 0.8422(5) -0.1166(4) 0.5348(2) 0.0223(13) Uani 1 1 d . . . . .
H5FA H 0.7722 -0.1500 0.5250 0.027 Uiso 1 1 calc R U . . .
C8' C 0.9443(5) 0.3665(4) 0.7247(2) 0.0235(13) Uani 1 1 d . . . . .
H6FA H 0.9607 0.3431 0.7510 0.028 Uiso 1 1 calc R U . . .
C14' C 0.6147(5) -0.0840(4) 0.6655(2) 0.0214(13) Uani 1 1 d . . . . .
H7FA H 0.5703 -0.1400 0.6510 0.026 Uiso 1 1 calc R U . . .
C2' C 0.7901(5) 0.4239(4) 0.5718(2) 0.0262(14) Uani 1 1 d . . . . .
H8FA H 0.7694 0.4460 0.5460 0.031 Uiso 1 1 calc R U . . .
C1 C 0.5034(5) 0.1103(5) 0.6448(2) 0.0260(14) Uani 1 1 d . . . . .
H9FA H 0.5290 0.1596 0.6674 0.031 Uiso 1 1 calc R U . . .
C24 C 0.9044(5) -0.1255(5) 0.7333(2) 0.0270(14) Uani 1 1 d . . . . .
H0GA H 0.8756 -0.1854 0.7298 0.032 Uiso 1 1 calc R U . . .
C7' C 0.9998(5) 0.4556(4) 0.7232(3) 0.0289(15) Uani 1 1 d . . . . .
H1GA H 1.0530 0.4893 0.7484 0.035 Uiso 1 1 calc R U . . .
C22A C 0.3938(5) 0.3878(4) 0.9690(3) 0.0260(14) Uani 1 1 d . . . . .
C23' C 1.1597(5) 0.0361(5) 0.5780(2) 0.0260(14) Uani 1 1 d . . . . .
H3GA H 1.2071 0.0282 0.5624 0.031 Uiso 1 1 calc R U . . .
C26 C 1.0480(5) 0.3758(4) 0.5331(2) 0.0214(13) Uani 1 1 d . . . . .
C8A C 0.6376(5) 0.3529(4) 0.7140(2) 0.0259(14) Uani 1 1 d . . . . .
H5GA H 0.5864 0.2966 0.7079 0.031 Uiso 1 1 calc R U . . .
C20' C 1.0141(5) -0.0853(5) 0.5235(2) 0.0261(14) Uani 1 1 d . . . . .
H6GA H 1.0574 -0.0980 0.5071 0.031 Uiso 1 1 calc R U . . .
C4' C 0.8977(5) 0.4428(4) 0.6473(2) 0.0217(13) Uani 1 1 d . . . . .
C12A C 0.7137(5) 0.1659(4) 0.8434(2) 0.0222(13) Uani 1 1 d . . . . .
H8GA H 0.7327 0.1467 0.8168 0.027 Uiso 1 1 calc R U . . .
C23 C 0.9635(6) -0.0768(5) 0.7759(2) 0.0280(15) Uani 1 1 d . . . . .
H9GA H 0.9754 -0.1033 0.8016 0.034 Uiso 1 1 calc R U . . .
19A' C 0.2630(5) 0.0568(5) 0.7444(3) 0.0297(15) Uani 1 1 d . . . . .
H0HA H 0.2243 0.0322 0.7139 0.036 Uiso 1 1 calc R U . . .
18A' C 0.3353(5) 0.1440(5) 0.7519(2) 0.0277(15) Uani 1 1 d . . . . .
H1HA H 0.3439 0.1762 0.7269 0.033 Uiso 1 1 calc R U . . .
C20 C 1.0724(5) 0.0711(5) 0.8217(2) 0.0265(14) Uani 1 1 d . . . . .
H2HA H 1.0880 0.0490 0.8487 0.032 Uiso 1 1 calc R U . . .
25A' C 0.4151(6) 0.1298(5) 0.9158(3) 0.0313(16) Uani 1 1 d . . . . .
H3HA H 0.4517 0.1578 0.9462 0.038 Uiso 1 1 calc R U . . .
22A' C 0.3039(5) 0.0436(5) 0.8269(2) 0.0285(15) Uani 1 1 d . . . . .
C20A C 0.4173(5) 0.4082(4) 1.0191(3) 0.0271(15) Uani 1 1 d . . . . .
H5HA H 0.3802 0.4301 1.0349 0.033 Uiso 1 1 calc R U . . .
C1A' C 0.9658(6) 0.3339(5) 0.8648(3) 0.0339(17) Uani 1 1 d . . . . .
H6HA H 0.9582 0.3252 0.8317 0.041 Uiso 1 1 calc R U . . .
C19 C 1.1129(5) 0.1576(5) 0.8217(2) 0.0269(15) Uani 1 1 d . . . . .
H7HA H 1.1567 0.1940 0.8491 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4621(5) -0.1242(4) 0.5222(2) 0.0272(14) Uani 1 1 d . . . . .
H8HA H 0.4409 -0.1753 0.5016 0.033 Uiso 1 1 calc R U . . .
26A' C 0.6347(6) 0.6545(5) 0.8230(3) 0.0316(16) Uani 1 1 d . . . . .
20A' C 0.2474(5) 0.0068(5) 0.7801(3) 0.0335(17) Uani 1 1 d . . . . .
H0IA H 0.2000 -0.0509 0.7736 0.040 Uiso 1 1 calc R U . . .
C24A C 0.3011(5) 0.3771(5) 0.8908(3) 0.0304(16) Uani 1 1 d . . . . .
H1IA H 0.2508 0.3847 0.8710 0.036 Uiso 1 1 calc R U . . .
14A' C 0.5677(5) 0.4927(4) 0.8050(2) 0.0253(14) Uani 1 1 d . . . . .
H2IA H 0.5342 0.4942 0.7753 0.030 Uiso 1 1 calc R U . . .
C2 C 0.4026(5) 0.0502(5) 0.6407(2) 0.0275(15) Uani 1 1 d . . . . .
H3IA H 0.3617 0.0594 0.6603 0.033 Uiso 1 1 calc R U . . .
C8A' C 0.8685(5) 0.4247(5) 1.0012(2) 0.0285(15) Uani 1 1 d . . . . .
H4IA H 0.8305 0.4482 1.0151 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3640(5) -0.0222(5) 0.6078(2) 0.0266(15) Uani 1 1 d . . . . .
H5IA H 0.2961 -0.0621 0.6045 0.032 Uiso 1 1 calc R U . . .
C3' C 0.8685(6) 0.4765(4) 0.6079(3) 0.0290(15) Uani 1 1 d . . . . .
H6IA H 0.9028 0.5351 0.6064 0.035 Uiso 1 1 calc R U . . .
C7A' C 0.9310(6) 0.3974(5) 1.0305(3) 0.0314(16) Uani 1 1 d . . . . .
H7IA H 0.9316 0.4019 1.0632 0.038 Uiso 1 1 calc R U . . .
C4A' C 0.9869(5) 0.3548(5) 0.9627(2) 0.0267(14) Uani 1 1 d . . . . .
C4A C 0.7915(6) 0.5230(5) 0.7296(2) 0.0268(14) Uani 1 1 d . . . . .
C6' C 0.9781(5) 0.4937(5) 0.6861(3) 0.0296(15) Uani 1 1 d . . . . .
H0JA H 1.0156 0.5526 0.6862 0.036 Uiso 1 1 calc R U . . .
C23A C 0.3170(5) 0.3992(5) 0.9391(3) 0.0295(16) Uani 1 1 d . . . . .
H1JA H 0.2773 0.4216 0.9523 0.035 Uiso 1 1 calc R U . . .
C6A' C 0.9905(5) 0.3649(5) 1.0126(3) 0.0313(16) Uani 1 1 d . . . . .
H2JA H 1.0331 0.3494 1.0329 0.038 Uiso 1 1 calc R U . . .
C18A C 0.5542(5) 0.3642(4) 1.0225(2) 0.0247(14) Uani 1 1 d . . . . .
H3JA H 0.6066 0.3568 1.0407 0.030 Uiso 1 1 calc R U . . .
C19A C 0.4939(5) 0.3961(5) 1.0445(2) 0.0277(15) Uani 1 1 d . . . . .
H4JA H 0.5073 0.4092 1.0777 0.033 Uiso 1 1 calc R U . . .
C7A C 0.6428(6) 0.4081(5) 0.6799(2) 0.0325(16) Uani 1 1 d . . . . .
H5JA H 0.5939 0.3879 0.6519 0.039 Uiso 1 1 calc R U . . .
13A' C 0.6312(5) 0.5694(4) 0.8358(2) 0.0262(14) Uani 1 1 d . . . . .
C3A C 0.8716(6) 0.6068(5) 0.7398(3) 0.0338(17) Uani 1 1 d . . . . .
H7JA H 0.8794 0.6439 0.7172 0.041 Uiso 1 1 calc R U . . .
C28 C 0.9674(5) 0.3833(5) 0.4961(2) 0.0293(15) Uani 1 1 d . . . . .
H8J1 H 1.0002 0.4293 0.4786 0.044 Uiso 1 1 calc R U . . .
H8J2 H 0.9309 0.3301 0.4744 0.044 Uiso 1 1 calc R U . . .
H8J3 H 0.9204 0.3951 0.5121 0.044 Uiso 1 1 calc R U . . .
C9JA C 0.1888(7) 0.1256(5) -0.0035(3) 0.042(2) Uani 1 1 d . . . . .
H9J1 H 0.1543 0.0632 -0.0113 0.051 Uiso 1 1 calc R U . . .
H9J2 H 0.1580 0.1428 0.0206 0.051 Uiso 1 1 calc R U . . .
23A' C 0.2883(6) 0.0004(5) 0.8664(3) 0.042(2) Uani 1 1 d . . . . .
H0KA H 0.2414 -0.0572 0.8629 0.051 Uiso 1 1 calc R U . . .
O80 O 0.2396(6) 0.5928(5) 0.7915(3) 0.071(2) Uiso 1 1 d . . . . .
Cl91 Cl 0.4095(6) 0.8741(5) 0.8739(3) 0.076(3) Uiso 0.410(7) 1 d . . P . .
C26A C 0.7744(6) 0.0724(5) 0.8920(2) 0.0291(15) Uani 1 1 d . . . . .
C27 C 1.1088(6) 0.4622(4) 0.5657(3) 0.0328(17) Uani 1 1 d . . . . .
H3K1 H 1.1389 0.5066 0.5468 0.049 Uiso 1 1 calc R U . . .
H3K2 H 1.0641 0.4754 0.5827 0.049 Uiso 1 1 calc R U . . .
H3K3 H 1.1616 0.4590 0.5881 0.049 Uiso 1 1 calc R U . . .
C28' C 0.5361(6) -0.1515(5) 0.7582(3) 0.0348(17) Uani 1 1 d . . . . .
H4K1 H 0.4820 -0.1856 0.7738 0.052 Uiso 1 1 calc R U . . .
H4K2 H 0.5535 -0.1889 0.7387 0.052 Uiso 1 1 calc R U . . .
H4K3 H 0.5948 -0.1138 0.7819 0.052 Uiso 1 1 calc R U . . .
C6A C 0.7174(6) 0.4904(5) 0.6867(3) 0.0328(16) Uani 1 1 d . . . . .
H5KA H 0.7199 0.5254 0.6633 0.039 Uiso 1 1 calc R U . . .
C29' C 0.4074(5) -0.1581(6) 0.6891(3) 0.042(2) Uani 1 1 d . . . . .
H6K1 H 0.3522 -0.1901 0.7046 0.063 Uiso 1 1 calc R U . . .
H6K2 H 0.3874 -0.1247 0.6684 0.063 Uiso 1 1 calc R U . . .
H6K3 H 0.4242 -0.1973 0.6707 0.063 Uiso 1 1 calc R U . . .
C3A' C 1.0429(6) 0.3197(5) 0.9402(3) 0.0361(17) Uani 1 1 d . . . . .
H7KA H 1.0879 0.3041 0.9586 0.043 Uiso 1 1 calc R U . . .
C29 C 1.1190(6) 0.3535(5) 0.5064(3) 0.0373(18) Uani 1 1 d . . . . .
H8K1 H 1.1514 0.3983 0.4881 0.056 Uiso 1 1 calc R U . . .
H8K2 H 1.1702 0.3484 0.5290 0.056 Uiso 1 1 calc R U . . .
H8K3 H 1.0801 0.2998 0.4854 0.056 Uiso 1 1 calc R U . . .
24A' C 0.3430(7) 0.0441(6) 0.9102(3) 0.045(2) Uani 1 1 d . . . . .
H9KA H 0.3321 0.0162 0.9369 0.055 Uiso 1 1 calc R U . . .
C2A C 0.9370(6) 0.6339(5) 0.7817(3) 0.0370(18) Uani 1 1 d . . . . .
H0LA H 0.9902 0.6893 0.7882 0.044 Uiso 1 1 calc R U . . .
C2A' C 1.0318(6) 0.3083(6) 0.8921(3) 0.043(2) Uani 1 1 d . . . . .
H1LA H 1.0677 0.2838 0.8773 0.052 Uiso 1 1 calc R U . . .
O70 O 0.2342 0.4364 0.7910 0.086 Uiso 1 1 d D . . . .
C27' C 0.4716(6) -0.0390(5) 0.7577(3) 0.0391(19) Uani 1 1 d . . . . .
H2L1 H 0.4153 -0.0736 0.7719 0.059 Uiso 1 1 calc R U . . .
H2L2 H 0.5289 -0.0029 0.7824 0.059 Uiso 1 1 calc R U . . .
H2L3 H 0.4523 -0.0036 0.7382 0.059 Uiso 1 1 calc R U . . .
O50 O 0.5479(8) 0.3304(7) 0.5015(4) 0.098(3) Uiso 1 1 d . . . . .
C4LA C 0.5250(7) 0.6434(6) 0.8078(4) 0.052(2) Uani 1 1 d . . . . .
H4L1 H 0.4888 0.6270 0.8335 0.078 Uiso 1 1 calc R U . . .
H4L2 H 0.5267 0.6969 0.7999 0.078 Uiso 1 1 calc R U . . .
H4L3 H 0.4909 0.5994 0.7804 0.078 Uiso 1 1 calc R U . . .
C28A C 0.8485(7) 0.0915(6) 0.9387(3) 0.045(2) Uani 1 1 d . . . . .
H5L1 H 0.9079 0.1448 0.9397 0.068 Uiso 1 1 calc R U . . .
H5L2 H 0.8161 0.0962 0.9650 0.068 Uiso 1 1 calc R U . . .
H5L3 H 0.8685 0.0456 0.9410 0.068 Uiso 1 1 calc R U . . .
C27A C 0.6813(7) -0.0124(5) 0.8915(3) 0.046(2) Uani 1 1 d . . . . .
H6L1 H 0.6334 -0.0257 0.8622 0.069 Uiso 1 1 calc R U . . .
H6L2 H 0.7021 -0.0578 0.8941 0.069 Uiso 1 1 calc R U . . .
H6L3 H 0.6497 -0.0072 0.9180 0.069 Uiso 1 1 calc R U . . .
C40 C -0.2713(7) 0.6863(5) 0.5982(3) 0.043(2) Uani 1 1 d . . . . .
H7L1 H -0.1977 0.7077 0.6031 0.052 Uiso 1 1 calc R U . . .
H7L2 H -0.2900 0.7233 0.5793 0.052 Uiso 1 1 calc R U . . .
C29A C 0.8240(8) 0.0610(6) 0.8499(3) 0.047(2) Uani 1 1 d . . . . .
H8L1 H 0.7769 0.0490 0.8205 0.070 Uiso 1 1 calc R U . . .
H8L2 H 0.8846 0.1130 0.8502 0.070 Uiso 1 1 calc R U . . .
H8L3 H 0.8417 0.0139 0.8527 0.070 Uiso 1 1 calc R U . . .
29A' C 0.6845(7) 0.7248(6) 0.8664(3) 0.047(2) Uani 1 1 d . . . . .
H9L1 H 0.6471 0.7073 0.8917 0.071 Uiso 1 1 calc R U . . .
H9L2 H 0.7536 0.7340 0.8768 0.071 Uiso 1 1 calc R U . . .
H9L3 H 0.6841 0.7773 0.8580 0.071 Uiso 1 1 calc R U . . .
C60 C 0.3417(7) 0.4115(6) 0.6743(4) 0.056(3) Uani 1 1 d . . . . .
H0M1 H 0.3658 0.3900 0.7014 0.067 Uiso 1 1 calc R U . . .
H0M2 H 0.2866 0.4239 0.6820 0.067 Uiso 1 1 calc R U . . .
C53 C 0.6346(9) 0.3444(7) 0.4338(4) 0.071(3) Uani 1 1 d . . . . .
H1M1 H 0.6317 0.3620 0.4028 0.106 Uiso 1 1 calc R U . . .
H1M2 H 0.7004 0.3803 0.4533 0.106 Uiso 1 1 calc R U . . .
H1M3 H 0.6237 0.2854 0.4306 0.106 Uiso 1 1 calc R U . . .
28A' C 0.6916(10) 0.6802(7) 0.7828(4) 0.073(4) Uani 1 1 d . . . . .
27A' H 0.6593 0.6352 0.7558 0.109 Uiso 1 1 calc R U . . .
H2M2 H 0.6913 0.7325 0.7740 0.109 Uiso 1 1 calc R U . . .
H2M3 H 0.7608 0.6892 0.7928 0.109 Uiso 1 1 calc R U . . .
C83 C 0.2636(10) 0.5991(9) 0.7126(5) 0.080(4) Uiso 1 1 d . . . . .
H01A H 0.2670 0.6294 0.6856 0.119 Uiso 1 1 calc R U . . .
H01B H 0.3273 0.5967 0.7222 0.119 Uiso 1 1 calc R U . . .
H01C H 0.2096 0.5416 0.7040 0.119 Uiso 1 1 calc R U . . .
C82 C 0.2436(10) 0.6439(9) 0.7516(4) 0.077(3) Uiso 1 1 d . . . . .
H4M1 H 0.1793 0.6467 0.7426 0.093 Uiso 1 1 calc R U . . .
H4M2 H 0.2976 0.7021 0.7609 0.093 Uiso 1 1 calc R U . . .
C50 C 0.4503(13) 0.2562(11) 0.5572(6) 0.112(5) Uiso 1 1 d . . . . .
H02A H 0.3968 0.2567 0.5727 0.168 Uiso 1 1 calc R U . . .
H02B H 0.4279 0.2004 0.5388 0.168 Uiso 1 1 calc R U . . .
H02C H 0.5096 0.2682 0.5809 0.168 Uiso 1 1 calc R U . . .
C52 C 0.5528(12) 0.3532(11) 0.4570(6) 0.103(5) Uiso 1 1 d . . . . .
H52A H 0.5636 0.4128 0.4590 0.124 Uiso 1 1 calc R U . . .
H52B H 0.4872 0.3181 0.4364 0.124 Uiso 1 1 calc R U . . .
C80 C 0.2051(13) 0.5627(10) 0.8711(6) 0.107(5) Uiso 1 1 d . . . . .
H0A H 0.1969 0.5852 0.9011 0.161 Uiso 1 1 calc R U . . .
H0B H 0.1436 0.5124 0.8567 0.161 Uiso 1 1 calc R U . . .
H0C H 0.2609 0.5475 0.8763 0.161 Uiso 1 1 calc R U . . .
C81 C 0.2286(12) 0.6348(10) 0.8363(5) 0.094(4) Uiso 1 1 d . . . . .
H1A H 0.1728 0.6508 0.8303 0.113 Uiso 1 1 calc R U . . .
H1B H 0.2909 0.6861 0.8500 0.113 Uiso 1 1 calc R U . . .
C90 C 0.3772(19) 0.8573(16) 0.9268(8) 0.054(6) Uiso 0.410(7) 1 d . . P . .
H90A H 0.3769 0.8034 0.9342 0.065 Uiso 0.410(7) 1 calc R U P . .
H90B H 0.3086 0.8521 0.9255 0.065 Uiso 0.410(7) 1 calc R U P . .
C51 C 0.4773(15) 0.3255(13) 0.5240(7) 0.130(6) Uiso 1 1 d . . . . .
H51A H 0.4164 0.3136 0.5008 0.156 Uiso 1 1 calc R U . . .
H51B H 0.4979 0.3812 0.5429 0.156 Uiso 1 1 calc R U . . .
H70B H 0.283(7) 0.430(6) 0.781(3) 0.050 Uiso 1 1 d D U . . .
H70A H 0.171(7) 0.417(6) 0.796(3) 0.050 Uiso 1 1 d D U . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
F4 Sb1 F1 91.1(3) . . ?
F4 Sb1 F2 91.4(3) . . ?
F1 Sb1 F2 177.6(3) . . ?
F4 Sb1 F6 179.7(3) . . ?
F1 Sb1 F6 89.2(3) . . ?
F2 Sb1 F6 88.4(3) . . ?
F4 Sb1 F3 89.0(2) . . ?
F1 Sb1 F3 89.8(2) . . ?
F2 Sb1 F3 90.5(3) . . ?
F6 Sb1 F3 90.9(3) . . ?
F4 Sb1 F5 90.3(3) . . ?
F1 Sb1 F5 89.8(2) . . ?
F2 Sb1 F5 89.9(3) . . ?
F6 Sb1 F5 89.8(3) . . ?
F3 Sb1 F5 179.2(3) . . ?
F8 Sb2 F10 90.1(3) . . ?
F8 Sb2 F11 92.8(4) . . ?
F10 Sb2 F11 87.5(3) . . ?
F8 Sb2 F7 175.3(4) . . ?
F10 Sb2 F7 89.2(3) . . ?
F11 Sb2 F7 91.8(3) . . ?
F8 Sb2 F12 90.4(3) . . ?
F10 Sb2 F12 178.2(3) . . ?
F11 Sb2 F12 90.8(2) . . ?
F7 Sb2 F12 90.5(3) . . ?
F8 Sb2 F9 87.8(4) . . ?
F10 Sb2 F9 92.2(3) . . ?
F11 Sb2 F9 179.3(3) . . ?
F7 Sb2 F9 87.5(3) . . ?
F12 Sb2 F9 89.5(3) . . ?
N7 Co2 N10 176.2(2) . . ?
N7 Co2 N9 94.3(2) . . ?
N10 Co2 N9 83.5(2) . . ?
N7 Co2 N8 83.6(2) . . ?
N10 Co2 N8 93.2(2) . . ?
N9 Co2 N8 88.9(2) . . ?
N7 Co2 N1 99.1(2) . . ?
N10 Co2 N1 82.9(2) . . ?
N9 Co2 N1 165.8(2) . . ?
N8 Co2 N1 87.8(2) . . ?
N7 Co2 N6 82.2(2) . . ?
N10 Co2 N6 100.8(2) . . ?
N9 Co2 N6 86.8(2) . . ?
N8 Co2 N6 164.8(2) . . ?
N1 Co2 N6 99.7(2) . . ?
N5 Co1 N2 131.7(2) . . ?
N5 Co1 N3 120.1(2) . . ?
N2 Co1 N3 82.9(2) . . ?
N5 Co1 N4 82.8(2) . . ?
N2 Co1 N4 122.9(2) . . ?
N3 Co1 N4 121.8(2) . . ?
N9A Co2A N7A 176.0(2) . . ?
N9A Co2A N8A 93.3(2) . . ?
N7A Co2A N8A 83.5(2) . . ?
N9A Co2A N10A 83.4(2) . . ?
N7A Co2A N10A 94.2(2) . . ?
N8A Co2A N10A 90.1(2) . . ?
N9A Co2A N1A 82.5(2) . . ?
N7A Co2A N1A 99.6(2) . . ?
N8A Co2A N1A 87.3(2) . . ?
N10A Co2A N1A 165.5(2) . . ?
N9A Co2A N6A 101.0(2) . . ?
N7A Co2A N6A 82.1(2) . . ?
N8A Co2A N6A 164.7(2) . . ?
N10A Co2A N6A 86.1(2) . . ?
N1A Co2A N6A 99.9(2) . . ?
N2A Co1A N4A 132.3(2) . . ?
N2A Co1A N5A 120.9(2) . . ?
N4A Co1A N5A 83.3(2) . . ?
N2A Co1A N3A 83.2(2) . . ?
N4A Co1A N3A 121.3(2) . . ?
N5A Co1A N3A 120.9(2) . . ?
C10 N2 C9 121.5(5) . . ?
C10 N2 Co1 125.0(4) . . ?
C9 N2 Co1 113.3(4) . . ?
C11 N1 C15 117.3(5) . . ?
C11 N1 Co2 131.2(4) . . ?
C15 N1 Co2 110.2(4) . . ?
C16 N10 C17 124.9(5) . . ?
C16 N10 Co2 116.3(4) . . ?
C17 N10 Co2 115.1(4) . . ?
C16' N7 C17' 124.0(5) . . ?
C16' N7 Co2 117.4(4) . . ?
C17' N7 Co2 114.9(4) . . ?
C11' N6 C15' 117.6(5) . . ?
C11' N6 Co2 130.9(4) . . ?
C15' N6 Co2 110.1(4) . . ?
C10A N2A C9A 122.5(5) . . ?
C10A N2A Co1A 124.4(4) . . ?
C9A N2A Co1A 112.8(4) . . ?
C25' N8 C21' 119.6(5) . . ?
C25' N8 Co2 128.7(4) . . ?
C21' N8 Co2 111.7(4) . . ?
C16A N9A C17A 123.9(5) . . ?
C16A N9A Co2A 117.0(4) . . ?
C17A N9A Co2A 115.7(4) . . ?
C10' N5 C9' 122.7(5) . . ?
C10' N5 Co1 123.4(4) . . ?
C9' N5 Co1 113.5(4) . . ?
C25A N10A C21A 119.0(6) . . ?
C25A N10A Co2A 129.2(5) . . ?
C21A N10A Co2A 111.7(4) . . ?
C1 N3 C5 119.2(5) . . ?
C1 N3 Co1 128.9(5) . . ?
C5 N3 Co1 111.8(4) . . ?
C11A N1A C15A 116.9(5) . . ?
C11A N1A Co2A 131.2(4) . . ?
C15A N1A Co2A 110.6(4) . . ?
10A' N4A C9A' 122.0(5) . . ?
10A' N4A Co1A 125.0(4) . . ?
C9A' N4A Co1A 112.8(4) . . ?
C25 N9 C21 119.4(5) . . ?
C25 N9 Co2 128.7(4) . . ?
C21 N9 Co2 111.9(4) . . ?
11A' N6A 15A' 117.8(6) . . ?
11A' N6A Co2A 130.2(4) . . ?
15A' N6A Co2A 109.9(4) . . ?
16A' N7A 17A' 124.2(6) . . ?
16A' N7A Co2A 117.7(4) . . ?
17A' N7A Co2A 115.0(4) . . ?
25A' N8A 21A' 118.5(6) . . ?
25A' N8A Co2A 129.1(5) . . ?
21A' N8A Co2A 112.4(4) . . ?
C1' N4 C5' 119.2(6) . . ?
C1' N4 Co1 129.8(4) . . ?
C5' N4 Co1 111.0(4) . . ?
C1A N3A C5A 118.5(6) . . ?
C1A N3A Co1A 129.7(5) . . ?
C5A N3A Co1A 111.5(4) . . ?
C1A' N5A C5A' 118.7(6) . . ?
C1A' N5A Co1A 129.6(5) . . ?
C5A' N5A Co1A 111.6(4) . . ?
N1 C11 C12 121.5(5) . . ?
N1 C11 C10 119.6(5) . . ?
C12 C11 C10 118.7(5) . . ?
C18 C17 N10 128.5(6) . . ?
C18 C17 C21 118.8(6) . . ?
N10 C17 C21 112.6(5) . . ?
N1 C15 C14 122.9(5) . . ?
N1 C15 C16 116.3(5) . . ?
C14 C15 C16 120.8(5) . . ?
N9 C21 C22 122.2(6) . . ?
N9 C21 C17 116.8(5) . . ?
C22 C21 C17 121.0(6) . . ?
O1 C16' N7 128.0(6) . . ?
O1 C16' C15' 121.4(5) . . ?
N7 C16' C15' 110.6(5) . . ?
O3 C16 N10 127.5(6) . . ?
O3 C16 C15 122.0(5) . . ?
N10 C16 C15 110.5(5) . . ?
O4 C10 N2 130.2(6) . . ?
O4 C10 C11 119.2(5) . . ?
N2 C10 C11 110.4(5) . . ?
O2 C10' N5 129.6(6) . . ?
O2 C10' C11' 119.7(5) . . ?
N5 C10' C11' 110.7(5) . . ?
N6 C15' C14' 122.9(6) . . ?
N6 C15' C16' 115.3(5) . . ?
C14' C15' C16' 121.8(6) . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H9AA 119.9 . . ?
C7 C8 H9AA 119.9 . . ?
C15 C14 C13 120.7(6) . . ?
C15 C14 H0BA 119.6 . . ?
C13 C14 H0BA 119.6 . . ?
C8' C9' N5 127.5(6) . . ?
C8' C9' C5' 117.9(6) . . ?
N5 C9' C5' 114.6(5) . . ?
C8 C9 N2 127.4(6) . . ?
C8 C9 C5 118.2(5) . . ?
N2 C9 C5 114.3(5) . . ?
N6 C11' C12' 121.6(6) . . ?
N6 C11' C10' 120.0(5) . . ?
C12' C11' C10' 118.4(5) . . ?
N8 C21' C17' 116.7(5) . . ?
N8 C21' C22' 121.3(6) . . ?
C17' C21' C22' 121.9(6) . . ?
O2A C10A N2A 129.3(6) . . ?
O2A C10A C11A 119.9(6) . . ?
N2A C10A C11A 110.6(5) . . ?
C18' C17' N7 128.2(6) . . ?
C18' C17' C21' 118.8(6) . . ?
N7 C17' C21' 113.0(5) . . ?
N3 C5 C4 121.3(6) . . ?
N3 C5 C9 117.6(5) . . ?
C4 C5 C9 121.0(6) . . ?
N6A 11A' 12A' 120.7(6) . . ?
N6A 11A' 10A' 120.1(6) . . ?
12A' 11A' 10A' 119.2(6) . . ?
C12 C13 C14 114.7(5) . . ?
C12 C13 C26 123.0(6) . . ?
C14 C13 C26 122.3(6) . . ?
N8 C25' C24' 121.6(6) . . ?
C15A C14A C13A 120.2(6) . . ?
C15A C14A H1CA 119.9 . . ?
C13A C14A H1CA 119.9 . . ?
C13 C12 C11 122.5(6) . . ?
C13 C12 H2CA 118.7 . . ?
C11 C12 H2CA 118.7 . . ?
O1A C16A N9A 128.2(6) . . ?
O1A C16A C15A 121.4(6) . . ?
N9A C16A C15A 110.4(5) . . ?
13A' 12A' 11A' 121.1(6) . . ?
13A' 12A' H4CA 119.4 . . ?
11A' 12A' H4CA 119.4 . . ?
O4A 10A' N4A 129.8(6) . . ?
O4A 10A' 11A' 118.7(6) . . ?
N4A 10A' 11A' 111.3(5) . . ?
18A' 17A' N7A 128.4(6) . . ?
18A' 17A' 21A' 119.1(6) . . ?
N7A 17A' 21A' 112.6(6) . . ?
N1A C15A C14A 123.4(5) . . ?
N1A C15A C16A 115.2(5) . . ?
C14A C15A C16A 121.3(6) . . ?
N5A C5A' C4A' 121.2(6) . . ?
N5A C5A' C9A' 117.6(6) . . ?
C4A' C5A' C9A' 121.1(6) . . ?
N1A C11A C12A 121.7(5) . . ?
N1A C11A C10A 119.5(5) . . ?
C12A C11A C10A 118.6(5) . . ?
C8A' C9A' N4A 127.8(6) . . ?
C8A' C9A' C5A' 117.6(6) . . ?
N4A C9A' C5A' 114.6(5) . . ?
N10A C21A C17A 117.0(6) . . ?
N10A C21A C22A 122.4(6) . . ?
C17A C21A C22A 120.5(6) . . ?
N4 C1' C2' 123.4(6) . . ?
N4 C1' H2DA 118.3 . . ?
C2' C1' H2DA 118.3 . . ?
N3A C1A C2A 122.4(7) . . ?
N3A C1A H3DA 118.8 . . ?
C2A C1A H3DA 118.8 . . ?
C90 Cl92 Cl92 165.4(10) . 2_677 ?
N4 C5' C4' 120.8(6) . . ?
N4 C5' C9' 117.9(5) . . ?
C4' C5' C9' 121.3(6) . . ?
N6A 15A' 14A' 123.3(6) . . ?
N6A 15A' 16A' 115.9(6) . . ?
14A' 15A' 16A' 120.7(6) . . ?
C14A C13A C12A 115.9(6) . . ?
C14A C13A C26A 122.2(6) . . ?
C12A C13A C26A 121.8(6) . . ?
C8A C9A N2A 127.1(6) . . ?
C8A C9A C5A 117.9(6) . . ?
N2A C9A C5A 114.8(6) . . ?
N9 C25 C24 122.6(6) . . ?
N9 C25 H9DA 118.7 . . ?
C24 C25 H9DA 118.7 . . ?
C18A C17A N9A 127.8(6) . . ?
C18A C17A C21A 120.0(6) . . ?
N9A C17A C21A 112.1(5) . . ?
C11' C12' C13' 121.3(6) . . ?
C11' C12' H1EA 119.4 . . ?
C13' C12' H1EA 119.4 . . ?
C3 C4 C6 124.1(6) . . ?
C3 C4 C5 117.1(6) . . ?
C6 C4 C5 118.7(6) . . ?
C23' C22' C21' 118.6(6) . . ?
C23' C22' C20' 123.5(6) . . ?
C21' C22' C20' 117.9(6) . . ?
C20' C19' C18' 122.5(6) . . ?
C20' C19' H4EA 118.7 . . ?
C18' C19' H4EA 118.7 . . ?
N10A C25A C24A 121.9(6) . . ?
N10A C25A H5EA 119.0 . . ?
C24A C25A H5EA 119.0 . . ?
C17 C18 C19 119.4(7) . . ?
C17 C18 H6EA 120.3 . . ?
C19 C18 H6EA 120.3 . . ?
N8A 21A' 17A' 116.4(6) . . ?
N8A 21A' 22A' 121.5(6) . . ?
17A' 21A' 22A' 122.1(6) . . ?
N3A C5A C4A 121.8(6) . . ?
N3A C5A C9A 117.2(6) . . ?
C4A C5A C9A 121.0(6) . . ?
C23' C24' C25' 120.1(6) . . ?
C23' C24' H9EA 119.9 . . ?
C25' C24' H9EA 119.9 . . ?
C21 C22 C20 118.9(6) . . ?
C21 C22 C23 117.2(6) . . ?
C20 C22 C23 123.9(6) . . ?
C7 C6 C4 119.8(6) . . ?
C7 C6 H1FA 120.1 . . ?
C4 C6 H1FA 120.1 . . ?
C13' C26' C27' 111.5(6) . . ?
C13' C26' C29' 110.9(6) . . ?
C27' C26' C29' 109.1(6) . . ?
C13' C26' C28' 106.4(5) . . ?
C27' C26' C28' 109.6(6) . . ?
C29' C26' C28' 109.3(6) . . ?
C14' C13' C12' 115.3(6) . . ?
C14' C13' C26' 121.5(6) . . ?
C12' C13' C26' 123.2(6) . . ?
O3A 16A' N7A 127.1(6) . . ?
O3A 16A' 15A' 122.3(6) . . ?
N7A 16A' 15A' 110.5(5) . . ?
C17' C18' C19' 119.3(6) . . ?
C17' C18' H5FA 120.4 . . ?
C19' C18' H5FA 120.4 . . ?
C9' C8' C7' 120.6(6) . . ?
C9' C8' H6FA 119.7 . . ?
C7' C8' H6FA 119.7 . . ?
C15' C14' C13' 120.8(6) . . ?
C15' C14' H7FA 119.6 . . ?
C13' C14' H7FA 119.6 . . ?
C3' C2' C1' 118.3(6) . . ?
C3' C2' H8FA 120.9 . . ?
C1' C2' H8FA 120.9 . . ?
N3 C1 C2 122.4(7) . . ?
N3 C1 H9FA 118.8 . . ?
C2 C1 H9FA 118.8 . . ?
C23 C24 C25 119.3(7) . . ?
C23 C24 H0GA 120.4 . . ?
C25 C24 H0GA 120.4 . . ?
C6' C7' C8' 122.3(6) . . ?
C6' C7' H1GA 118.9 . . ?
C8' C7' H1GA 118.9 . . ?
C20A C22A C23A 125.0(6) . . ?
C20A C22A C21A 118.2(6) . . ?
C23A C22A C21A 116.8(6) . . ?
C24' C23' C22' 118.8(6) . . ?
C24' C23' H3GA 120.6 . . ?
C22' C23' H3GA 120.6 . . ?
C13 C26 C27 111.4(5) . . ?
C13 C26 C28 111.0(5) . . ?
C27 C26 C28 108.8(6) . . ?
C13 C26 C29 107.6(5) . . ?
C27 C26 C29 109.8(6) . . ?
C28 C26 C29 108.2(6) . . ?
C9A C8A C7A 120.8(7) . . ?
C9A C8A H5GA 119.6 . . ?
C7A C8A H5GA 119.6 . . ?
C19' C20' C22' 119.4(6) . . ?
C19' C20' H6GA 120.3 . . ?
C22' C20' H6GA 120.3 . . ?
C3' C4' C6' 123.4(6) . . ?
C3' C4' C5' 117.9(6) . . ?
C6' C4' C5' 118.7(6) . . ?
C11A C12A C13A 121.3(6) . . ?
C11A C12A H8GA 119.3 . . ?
C13A C12A H8GA 119.3 . . ?
C24 C23 C22 119.3(6) . . ?
C24 C23 H9GA 120.4 . . ?
C22 C23 H9GA 120.4 . . ?
20A' 19A' 18A' 122.7(7) . . ?
20A' 19A' H0HA 118.6 . . ?
18A' 19A' H0HA 118.6 . . ?
17A' 18A' 19A' 119.0(7) . . ?
17A' 18A' H1HA 120.5 . . ?
19A' 18A' H1HA 120.5 . . ?
C19 C20 C22 119.4(6) . . ?
C19 C20 H2HA 120.3 . . ?
C22 C20 H2HA 120.3 . . ?
N8A 25A' 24A' 121.9(7) . . ?
N8A 25A' H3HA 119.0 . . ?
24A' 25A' H3HA 119.0 . . ?
23A' 22A' 21A' 118.1(6) . . ?
23A' 22A' 20A' 124.1(7) . . ?
21A' 22A' 20A' 117.7(7) . . ?
C19A C20A C22A 120.4(6) . . ?
C19A C20A H5HA 119.8 . . ?
C22A C20A H5HA 119.8 . . ?
N5A C1A' C2A' 123.0(7) . . ?
N5A C1A' H6HA 118.5 . . ?
C2A' C1A' H6HA 118.5 . . ?
C20 C19 C18 122.5(6) . . ?
C20 C19 H7HA 118.8 . . ?
C18 C19 H7HA 118.8 . . ?
C6 C7 C8 122.0(6) . . ?
C6 C7 H8HA 119.0 . . ?
C8 C7 H8HA 119.0 . . ?
28A' 26A' 29A' 110.6(8) . . ?
28A' 26A' 13A' 109.8(7) . . ?
29A' 26A' 13A' 110.6(6) . . ?
28A' 26A' C4LA 109.7(8) . . ?
29A' 26A' C4LA 107.0(7) . . ?
13A' 26A' C4LA 109.1(6) . . ?
19A' 20A' 22A' 119.5(7) . . ?
19A' 20A' H0IA 120.2 . . ?
22A' 20A' H0IA 120.2 . . ?
C23A C24A C25A 120.0(7) . . ?
C23A C24A H1IA 120.0 . . ?
C25A C24A H1IA 120.0 . . ?
15A' 14A' 13A' 119.6(6) . . ?
15A' 14A' H2IA 120.2 . . ?
13A' 14A' H2IA 120.2 . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H3IA 120.3 . . ?
C1 C2 H3IA 120.3 . . ?
C9A' C8A' C7A' 121.1(7) . . ?
C9A' C8A' H4IA 119.5 . . ?
C7A' C8A' H4IA 119.5 . . ?
C2 C3 C4 120.5(6) . . ?
C2 C3 H5IA 119.8 . . ?
C4 C3 H5IA 119.8 . . ?
C2' C3' C4' 120.5(6) . . ?
C2' C3' H6IA 119.8 . . ?
C4' C3' H6IA 119.8 . . ?
C6A' C7A' C8A' 122.2(7) . . ?
C6A' C7A' H7IA 118.9 . . ?
C8A' C7A' H7IA 118.9 . . ?
C3A' C4A' C6A' 124.1(7) . . ?
C3A' C4A' C5A' 117.2(6) . . ?
C6A' C4A' C5A' 118.7(6) . . ?
C3A C4A C5A 117.3(6) . . ?
C3A C4A C6A 124.1(7) . . ?
C5A C4A C6A 118.6(7) . . ?
C7' C6' C4' 119.3(6) . . ?
C7' C6' H0JA 120.4 . . ?
C4' C6' H0JA 120.4 . . ?
C24A C23A C22A 119.8(6) . . ?
C24A C23A H1JA 120.1 . . ?
C22A C23A H1JA 120.1 . . ?
C7A' C6A' C4A' 119.1(7) . . ?
C7A' C6A' H2JA 120.4 . . ?
C4A' C6A' H2JA 120.4 . . ?
C17A C18A C19A 118.4(6) . . ?
C17A C18A H3JA 120.8 . . ?
C19A C18A H3JA 120.8 . . ?
C20A C19A C18A 122.4(6) . . ?
C20A C19A H4JA 118.8 . . ?
C18A C19A H4JA 118.8 . . ?
C6A C7A C8A 121.7(7) . . ?
C6A C7A H5JA 119.1 . . ?
C8A C7A H5JA 119.1 . . ?
12A' 13A' 14A' 116.6(6) . . ?
12A' 13A' 26A' 123.9(7) . . ?
14A' 13A' 26A' 119.5(6) . . ?
C2A C3A C4A 120.7(7) . . ?
C2A C3A H7JA 119.6 . . ?
C4A C3A H7JA 119.6 . . ?
C26 C28 H8J1 109.5 . . ?
C26 C28 H8J2 109.5 . . ?
H8J1 C28 H8J2 109.5 . . ?
C26 C28 H8J3 109.5 . . ?
H8J1 C28 H8J3 109.5 . . ?
H8J2 C28 H8J3 109.5 . . ?
Cl4A C9JA Cl3A 111.0(4) . . ?
Cl4A C9JA H9J1 109.4 . . ?
Cl3A C9JA H9J1 109.4 . . ?
Cl4A C9JA H9J2 109.4 . . ?
Cl3A C9JA H9J2 109.4 . . ?
H9J1 C9JA H9J2 108.0 . . ?
24A' 23A' 22A' 118.9(7) . . ?
24A' 23A' H0KA 120.6 . . ?
22A' 23A' H0KA 120.6 . . ?
C82 O80 C81 112.3(10) . . ?
C28A C26A C27A 108.1(7) . . ?
C28A C26A C13A 111.8(6) . . ?
C27A C26A C13A 106.3(6) . . ?
C28A C26A C29A 109.8(7) . . ?
C27A C26A C29A 108.0(7) . . ?
C13A C26A C29A 112.6(6) . . ?
C26 C27 H3K1 109.5 . . ?
C26 C27 H3K2 109.5 . . ?
H3K1 C27 H3K2 109.5 . . ?
C26 C27 H3K3 109.5 . . ?
H3K1 C27 H3K3 109.5 . . ?
H3K2 C27 H3K3 109.5 . . ?
C26' C28' H4K1 109.5 . . ?
C26' C28' H4K2 109.5 . . ?
H4K1 C28' H4K2 109.5 . . ?
C26' C28' H4K3 109.5 . . ?
H4K1 C28' H4K3 109.5 . . ?
H4K2 C28' H4K3 109.5 . . ?
C7A C6A C4A 120.0(7) . . ?
C7A C6A H5KA 120.0 . . ?
C4A C6A H5KA 120.0 . . ?
C26' C29' H6K1 109.5 . . ?
C26' C29' H6K2 109.5 . . ?
H6K1 C29' H6K2 109.5 . . ?
C26' C29' H6K3 109.5 . . ?
H6K1 C29' H6K3 109.5 . . ?
H6K2 C29' H6K3 109.5 . . ?
C2A' C3A' C4A' 120.6(7) . . ?
C2A' C3A' H7KA 119.7 . . ?
C4A' C3A' H7KA 119.7 . . ?
C26 C29 H8K1 109.5 . . ?
C26 C29 H8K2 109.5 . . ?
H8K1 C29 H8K2 109.5 . . ?
C26 C29 H8K3 109.5 . . ?
H8K1 C29 H8K3 109.5 . . ?
H8K2 C29 H8K3 109.5 . . ?
23A' 24A' 25A' 121.0(7) . . ?
23A' 24A' H9KA 119.5 . . ?
25A' 24A' H9KA 119.5 . . ?
C3A C2A C1A 119.1(7) . . ?
C3A C2A H0LA 120.4 . . ?
C1A C2A H0LA 120.4 . . ?
C3A' C2A' C1A' 119.3(7) . . ?
C3A' C2A' H1LA 120.4 . . ?
C1A' C2A' H1LA 120.4 . . ?
H70B O70 H70A 153(8) . . ?
C26' C27' H2L1 109.5 . . ?
C26' C27' H2L2 109.5 . . ?
H2L1 C27' H2L2 109.5 . . ?
C26' C27' H2L3 109.5 . . ?
H2L1 C27' H2L3 109.5 . . ?
H2L2 C27' H2L3 109.5 . . ?
C51 O50 C52 123.9(15) . . ?
26A' C4LA H4L1 109.5 . . ?
26A' C4LA H4L2 109.5 . . ?
H4L1 C4LA H4L2 109.5 . . ?
26A' C4LA H4L3 109.5 . . ?
H4L1 C4LA H4L3 109.5 . . ?
H4L2 C4LA H4L3 109.5 . . ?
C26A C28A H5L1 109.5 . . ?
C26A C28A H5L2 109.5 . . ?
H5L1 C28A H5L2 109.5 . . ?
C26A C28A H5L3 109.5 . . ?
H5L1 C28A H5L3 109.5 . . ?
H5L2 C28A H5L3 109.5 . . ?
C26A C27A H6L1 109.5 . . ?
C26A C27A H6L2 109.5 . . ?
H6L1 C27A H6L2 109.5 . . ?
C26A C27A H6L3 109.5 . . ?
H6L1 C27A H6L3 109.5 . . ?
H6L2 C27A H6L3 109.5 . . ?
Cl40 C40 Cl41 110.7(5) . . ?
Cl40 C40 H7L1 109.5 . . ?
Cl41 C40 H7L1 109.5 . . ?
Cl40 C40 H7L2 109.5 . . ?
Cl41 C40 H7L2 109.5 . . ?
H7L1 C40 H7L2 108.1 . . ?
C26A C29A H8L1 109.5 . . ?
C26A C29A H8L2 109.5 . . ?
H8L1 C29A H8L2 109.5 . . ?
C26A C29A H8L3 109.5 . . ?
H8L1 C29A H8L3 109.5 . . ?
H8L2 C29A H8L3 109.5 . . ?
26A' 29A' H9L1 109.5 . . ?
26A' 29A' H9L2 109.5 . . ?
H9L1 29A' H9L2 109.5 . . ?
26A' 29A' H9L3 109.5 . . ?
H9L1 29A' H9L3 109.5 . . ?
H9L2 29A' H9L3 109.5 . . ?
Cl60 C60 Cl61 112.0(6) . . ?
Cl60 C60 H0M1 109.2 . . ?
Cl61 C60 H0M1 109.2 . . ?
Cl60 C60 H0M2 109.2 . . ?
Cl61 C60 H0M2 109.2 . . ?
H0M1 C60 H0M2 107.9 . . ?
C52 C53 H1M1 109.5 . . ?
C52 C53 H1M2 109.5 . . ?
H1M1 C53 H1M2 109.5 . . ?
C52 C53 H1M3 109.5 . . ?
H1M1 C53 H1M3 109.5 . . ?
H1M2 C53 H1M3 109.5 . . ?
26A' 28A' 27A' 109.5 . . ?
26A' 28A' H2M2 109.5 . . ?
27A' 28A' H2M2 109.5 . . ?
26A' 28A' H2M3 109.5 . . ?
27A' 28A' H2M3 109.5 . . ?
H2M2 28A' H2M3 109.5 . . ?
C82 C83 H01A 109.5 . . ?
C82 C83 H01B 109.5 . . ?
H01A C83 H01B 109.5 . . ?
C82 C83 H01C 109.5 . . ?
H01A C83 H01C 109.5 . . ?
H01B C83 H01C 109.5 . . ?
C83 C82 O80 105.6(11) . . ?
C83 C82 H4M1 110.6 . . ?
O80 C82 H4M1 110.6 . . ?
C83 C82 H4M2 110.6 . . ?
O80 C82 H4M2 110.6 . . ?
H4M1 C82 H4M2 108.7 . . ?
C51 C50 H02A 109.5 . . ?
C51 C50 H02B 109.5 . . ?
H02A C50 H02B 109.5 . . ?
C51 C50 H02C 109.5 . . ?
H02A C50 H02C 109.5 . . ?
H02B C50 H02C 109.5 . . ?
O50 C52 C53 116.0(13) . . ?
O50 C52 H52A 108.3 . . ?
C53 C52 H52A 108.3 . . ?
O50 C52 H52B 108.3 . . ?
C53 C52 H52B 108.3 . . ?
H52A C52 H52B 107.4 . . ?
C81 C80 H0A 109.5 . . ?
C81 C80 H0B 109.5 . . ?
H0A C80 H0B 109.5 . . ?
C81 C80 H0C 109.5 . . ?
H0A C80 H0C 109.5 . . ?
H0B C80 H0C 109.5 . . ?
O80 C81 C80 104.4(12) . . ?
O80 C81 H1A 110.9 . . ?
C80 C81 H1A 110.9 . . ?
O80 C81 H1B 110.9 . . ?
C80 C81 H1B 110.9 . . ?
H1A C81 H1B 108.9 . . ?
Cl91 C90 Cl92 112.2(14) . . ?
Cl91 C90 H90A 109.2 . . ?
Cl92 C90 H90A 109.2 . . ?
Cl91 C90 H90B 109.2 . . ?
Cl92 C90 H90B 109.2 . . ?
H90A C90 H90B 107.9 . . ?
O50 C51 C50 114.7(17) . . ?
O50 C51 H51A 108.6 . . ?
C50 C51 H51A 108.6 . . ?
O50 C51 H51B 108.6 . . ?
C50 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?
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
Sb1 F4 1.843(5) . ?
Sb1 F1 1.861(5) . ?
Sb1 F2 1.862(5) . ?
Sb1 F6 1.863(5) . ?
Sb1 F3 1.872(5) . ?
Sb1 F5 1.875(5) . ?
Sb2 F8 1.849(6) . ?
Sb2 F10 1.852(6) . ?
Sb2 F11 1.859(5) . ?
Sb2 F7 1.875(6) . ?
Sb2 F12 1.878(5) . ?
Sb2 F9 1.883(8) . ?
Co2 N7 1.895(5) . ?
Co2 N10 1.906(5) . ?
Co2 N9 1.952(5) . ?
Co2 N8 1.954(5) . ?
Co2 N1 1.988(5) . ?
Co2 N6 1.992(5) . ?
Co1 N5 1.978(5) . ?
Co1 N2 1.983(5) . ?
Co1 N3 2.015(5) . ?
Co1 N4 2.027(5) . ?
Co2A N9A 1.892(5) . ?
Co2A N7A 1.905(5) . ?
Co2A N8A 1.945(6) . ?
Co2A N10A 1.956(5) . ?
Co2A N1A 1.978(5) . ?
Co2A N6A 1.994(5) . ?
Co1A N2A 1.975(5) . ?
Co1A N4A 1.980(5) . ?
Co1A N5A 2.009(6) . ?
Co1A N3A 2.018(6) . ?
Cl41 C40 1.775(9) . ?
Cl40 C40 1.760(9) . ?
Cl3A C9JA 1.809(9) . ?
Cl4A C9JA 1.708(8) . ?
Cl60 C60 1.732(11) . ?
Cl61 C60 1.752(10) . ?
O4 C10 1.217(7) . ?
O2 C10' 1.225(7) . ?
O2A C10A 1.217(8) . ?
O4A 10A' 1.233(7) . ?
O3 C16 1.235(7) . ?
O1 C16' 1.236(7) . ?
N2 C10 1.351(8) . ?
N2 C9 1.401(7) . ?
N1 C11 1.340(7) . ?
N1 C15 1.355(7) . ?
N10 C16 1.355(8) . ?
N10 C17 1.391(8) . ?
O3A 16A' 1.255(8) . ?
N7 C16' 1.339(8) . ?
N7 C17' 1.389(8) . ?
N6 C11' 1.335(8) . ?
N6 C15' 1.360(8) . ?
N2A C10A 1.351(8) . ?
N2A C9A 1.411(8) . ?
N8 C25' 1.323(8) . ?
N8 C21' 1.371(8) . ?
O1A C16A 1.230(8) . ?
N9A C16A 1.351(9) . ?
N9A C17A 1.391(8) . ?
N5 C10' 1.349(7) . ?
N5 C9' 1.395(8) . ?
N10A C25A 1.319(9) . ?
N10A C21A 1.370(8) . ?
N3 C1 1.323(8) . ?
N3 C5 1.370(8) . ?
N1A C11A 1.353(7) . ?
N1A C15A 1.362(8) . ?
N4A 10A' 1.335(8) . ?
N4A C9A' 1.410(8) . ?
N9 C25 1.305(8) . ?
N9 C21 1.375(8) . ?
N6A 11A' 1.347(8) . ?
N6A 15A' 1.359(8) . ?
N7A 16A' 1.333(9) . ?
N7A 17A' 1.405(8) . ?
N8A 25A' 1.323(9) . ?
N8A 21A' 1.383(8) . ?
N4 C1' 1.321(8) . ?
N4 C5' 1.370(8) . ?
N3A C1A 1.318(9) . ?
N3A C5A 1.375(8) . ?
N5A C1A' 1.328(9) . ?
N5A C5A' 1.375(8) . ?
C11 C12 1.388(8) . ?
C11 C10 1.522(8) . ?
C17 C18 1.378(9) . ?
C17 C21 1.414(9) . ?
C15 C14 1.379(8) . ?
C15 C16 1.502(8) . ?
C21 C22 1.397(8) . ?
C16' C15' 1.502(8) . ?
C10' C11' 1.517(8) . ?
C15' C14' 1.367(8) . ?
C8 C9 1.370(9) . ?
C8 C7 1.421(9) . ?
C8 H9AA 0.9300 . ?
C14 C13 1.405(9) . ?
C14 H0BA 0.9300 . ?
C9' C8' 1.380(9) . ?
C9' C5' 1.426(9) . ?
C9 C5 1.434(8) . ?
C11' C12' 1.395(8) . ?
C21' C17' 1.406(9) . ?
C21' C22' 1.407(8) . ?
C10A C11A 1.507(8) . ?
C17' C18' 1.381(9) . ?
C5 C4 1.418(8) . ?
11A' 12A' 1.411(9) . ?
11A' 10A' 1.507(9) . ?
C13 C12 1.384(8) . ?
C13 C26 1.513(8) . ?
C25' C24' 1.411(9) . ?
C14A C15A 1.382(9) . ?
C14A C13A 1.390(9) . ?
C14A H1CA 0.9300 . ?
C12 H2CA 0.9300 . ?
C16A C15A 1.499(9) . ?
12A' 13A' 1.387(10) . ?
12A' H4CA 0.9300 . ?
17A' 18A' 1.378(9) . ?
17A' 21A' 1.407(9) . ?
C5A' C4A' 1.425(10) . ?
C5A' C9A' 1.426(9) . ?
C11A C12A 1.390(9) . ?
C9A' C8A' 1.375(9) . ?
C21A C17A 1.413(9) . ?
C21A C22A 1.420(9) . ?
C1' C2' 1.408(9) . ?
C1' H2DA 0.9300 . ?
C1A C2A 1.423(10) . ?
C1A H3DA 0.9300 . ?
Cl92 C90 1.81(2) . ?
Cl92 Cl92 2.125(14) 2_677 ?
C5' C4' 1.422(9) . ?
15A' 14A' 1.377(9) . ?
15A' 16A' 1.496(9) . ?
C13A C12A 1.405(9) . ?
C13A C26A 1.526(10) . ?
C9A C8A 1.385(9) . ?
C9A C5A 1.430(9) . ?
C25 C24 1.407(9) . ?
C25 H9DA 0.9300 . ?
C17A C18A 1.381(9) . ?
C12' C13' 1.400(9) . ?
C12' H1EA 0.9300 . ?
C4 C3 1.400(9) . ?
C4 C6 1.406(10) . ?
C22' C23' 1.404(10) . ?
C22' C20' 1.422(9) . ?
C19' C20' 1.360(10) . ?
C19' C18' 1.411(9) . ?
C19' H4EA 0.9300 . ?
C25A C24A 1.412(9) . ?
C25A H5EA 0.9300 . ?
C18 C19 1.400(9) . ?
C18 H6EA 0.9300 . ?
21A' 22A' 1.412(9) . ?
C5A C4A 1.413(9) . ?
C24' C23' 1.371(10) . ?
C24' H9EA 0.9300 . ?
C22 C20 1.407(9) . ?
C22 C23 1.429(10) . ?
C6 C7 1.358(10) . ?
C6 H1FA 0.9300 . ?
C26' C13' 1.524(8) . ?
C26' C27' 1.528(10) . ?
C26' C29' 1.530(10) . ?
C26' C28' 1.533(10) . ?
C13' C14' 1.397(9) . ?
C18' H5FA 0.9300 . ?
C8' C7' 1.414(9) . ?
C8' H6FA 0.9300 . ?
C14' H7FA 0.9300 . ?
C2' C3' 1.365(10) . ?
C2' H8FA 0.9300 . ?
C1 C2 1.388(9) . ?
C1 H9FA 0.9300 . ?
C24 C23 1.372(10) . ?
C24 H0GA 0.9300 . ?
C7' C6' 1.362(10) . ?
C7' H1GA 0.9300 . ?
C22A C20A 1.405(10) . ?
C22A C23A 1.412(10) . ?
C23' H3GA 0.9300 . ?
C26 C27 1.526(9) . ?
C26 C28 1.532(9) . ?
C26 C29 1.532(9) . ?
C8A C7A 1.403(9) . ?
C8A H5GA 0.9300 . ?
C20' H6GA 0.9300 . ?
C4' C3' 1.404(9) . ?
C4' C6' 1.417(9) . ?
C12A H8GA 0.9300 . ?
C23 H9GA 0.9300 . ?
19A' 20A' 1.368(11) . ?
19A' 18A' 1.408(10) . ?
19A' H0HA 0.9300 . ?
18A' H1HA 0.9300 . ?
C20 C19 1.356(10) . ?
C20 H2HA 0.9300 . ?
25A' 24A' 1.392(11) . ?
25A' H3HA 0.9300 . ?
22A' 23A' 1.395(11) . ?
22A' 20A' 1.414(10) . ?
C20A C19A 1.356(10) . ?
C20A H5HA 0.9300 . ?
C1A' C2A' 1.397(11) . ?
C1A' H6HA 0.9300 . ?
C19 H7HA 0.9300 . ?
C7 H8HA 0.9300 . ?
26A' 28A' 1.502(11) . ?
26A' 29A' 1.522(12) . ?
26A' 13A' 1.525(10) . ?
26A' C4LA 1.538(12) . ?
20A' H0IA 0.9300 . ?
C24A C23A 1.365(10) . ?
C24A H1IA 0.9300 . ?
14A' 13A' 1.397(10) . ?
14A' H2IA 0.9300 . ?
C2 C3 1.359(10) . ?
C2 H3IA 0.9300 . ?
C8A' C7A' 1.408(10) . ?
C8A' H4IA 0.9300 . ?
C3 H5IA 0.9300 . ?
C3' H6IA 0.9300 . ?
C7A' C6A' 1.359(11) . ?
C7A' H7IA 0.9300 . ?
C4A' C3A' 1.406(10) . ?
C4A' C6A' 1.415(10) . ?
C4A C3A 1.404(10) . ?
C4A C6A 1.417(10) . ?
C6' H0JA 0.9300 . ?
C23A H1JA 0.9300 . ?
C6A' H2JA 0.9300 . ?
C18A C19A 1.418(9) . ?
C18A H3JA 0.9300 . ?
C19A H4JA 0.9300 . ?
C7A C6A 1.359(11) . ?
C7A H5JA 0.9300 . ?
C3A C2A 1.340(11) . ?
C3A H7JA 0.9300 . ?
C28 H8J1 0.9600 . ?
C28 H8J2 0.9600 . ?
C28 H8J3 0.9600 . ?
C9JA H9J1 0.9700 . ?
C9JA H9J2 0.9700 . ?
23A' 24A' 1.360(11) . ?
23A' H0KA 0.9300 . ?
O80 C82 1.487(14) . ?
O80 C81 1.488(16) . ?
Cl91 C90 1.66(2) . ?
C26A C28A 1.520(10) . ?
C26A C27A 1.525(11) . ?
C26A C29A 1.533(10) . ?
C27 H3K1 0.9600 . ?
C27 H3K2 0.9600 . ?
C27 H3K3 0.9600 . ?
C28' H4K1 0.9600 . ?
C28' H4K2 0.9600 . ?
C28' H4K3 0.9600 . ?
C6A H5KA 0.9300 . ?
C29' H6K1 0.9600 . ?
C29' H6K2 0.9600 . ?
C29' H6K3 0.9600 . ?
C3A' C2A' 1.352(11) . ?
C3A' H7KA 0.9300 . ?
C29 H8K1 0.9600 . ?
C29 H8K2 0.9600 . ?
C29 H8K3 0.9600 . ?
24A' H9KA 0.9300 . ?
C2A H0LA 0.9300 . ?
C2A' H1LA 0.9300 . ?
O70 H70B 0.86(9) . ?
O70 H70A 0.88(9) . ?
C27' H2L1 0.9600 . ?
C27' H2L2 0.9600 . ?
C27' H2L3 0.9600 . ?
O50 C51 1.273(19) . ?
O50 C52 1.363(17) . ?
C4LA H4L1 0.9600 . ?
C4LA H4L2 0.9600 . ?
C4LA H4L3 0.9600 . ?
C28A H5L1 0.9600 . ?
C28A H5L2 0.9600 . ?
C28A H5L3 0.9600 . ?
C27A H6L1 0.9600 . ?
C27A H6L2 0.9600 . ?
C27A H6L3 0.9600 . ?
C40 H7L1 0.9700 . ?
C40 H7L2 0.9700 . ?
C29A H8L1 0.9600 . ?
C29A H8L2 0.9600 . ?
C29A H8L3 0.9600 . ?
29A' H9L1 0.9600 . ?
29A' H9L2 0.9600 . ?
29A' H9L3 0.9600 . ?
C60 H0M1 0.9700 . ?
C60 H0M2 0.9700 . ?
C53 C52 1.509(18) . ?
C53 H1M1 0.9600 . ?
C53 H1M2 0.9600 . ?
C53 H1M3 0.9600 . ?
28A' 27A' 0.9600 . ?
28A' H2M2 0.9600 . ?
28A' H2M3 0.9600 . ?
C83 C82 1.444(16) . ?
C83 H01A 0.9600 . ?
C83 H01B 0.9600 . ?
C83 H01C 0.9600 . ?
C82 H4M1 0.9700 . ?
C82 H4M2 0.9700 . ?
C50 C51 1.54(2) . ?
C50 H02A 0.9600 . ?
C50 H02B 0.9600 . ?
C50 H02C 0.9600 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C80 C81 1.61(2) . ?
C80 H0A 0.9600 . ?
C80 H0B 0.9600 . ?
C80 H0C 0.9600 . ?
C81 H1A 0.9700 . ?
C81 H1B 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
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
N9 Co2 N7 C16' 68.7(5) . . . . ?
N8 Co2 N7 C16' 157.1(5) . . . . ?
N1 Co2 N7 C16' -116.2(4) . . . . ?
N6 Co2 N7 C16' -17.5(4) . . . . ?
N9 Co2 N7 C17' -90.7(4) . . . . ?
N8 Co2 N7 C17' -2.3(4) . . . . ?
N1 Co2 N7 C17' 84.4(4) . . . . ?
N6 Co2 N7 C17' -176.9(4) . . . . ?
N8A Co2A N9A C16A 69.0(5) . . . . ?
N10A Co2A N9A C16A 158.7(5) . . . . ?
N1A Co2A N9A C16A -17.9(5) . . . . ?
N6A Co2A N9A C16A -116.5(5) . . . . ?
N8A Co2A N9A C17A -90.8(5) . . . . ?
N10A Co2A N9A C17A -1.1(4) . . . . ?
N1A Co2A N9A C17A -177.7(5) . . . . ?
N6A Co2A N9A C17A 83.6(5) . . . . ?
C15 N1 C11 C12 6.8(8) . . . . ?
Co2 N1 C11 C12 -158.7(5) . . . . ?
C15 N1 C11 C10 -168.9(5) . . . . ?
Co2 N1 C11 C10 25.6(8) . . . . ?
C16 N10 C17 C18 20.0(10) . . . . ?
Co2 N10 C17 C18 177.7(5) . . . . ?
C16 N10 C17 C21 -158.1(6) . . . . ?
Co2 N10 C17 C21 -0.5(6) . . . . ?
C11 N1 C15 C14 -4.2(9) . . . . ?
Co2 N1 C15 C14 164.3(5) . . . . ?
C11 N1 C15 C16 176.9(5) . . . . ?
Co2 N1 C15 C16 -14.6(6) . . . . ?
C25 N9 C21 C22 -0.8(9) . . . . ?
Co2 N9 C21 C22 178.4(5) . . . . ?
C25 N9 C21 C17 178.0(6) . . . . ?
Co2 N9 C21 C17 -2.9(6) . . . . ?
C18 C17 C21 N9 -176.1(5) . . . . ?
N10 C17 C21 N9 2.3(8) . . . . ?
C18 C17 C21 C22 2.7(9) . . . . ?
N10 C17 C21 C22 -179.0(5) . . . . ?
C17' N7 C16' O1 -8.4(10) . . . . ?
Co2 N7 C16' O1 -165.8(5) . . . . ?
C17' N7 C16' C15' 169.3(5) . . . . ?
Co2 N7 C16' C15' 11.9(6) . . . . ?
C17 N10 C16 O3 -6.7(10) . . . . ?
Co2 N10 C16 O3 -164.1(5) . . . . ?
C17 N10 C16 C15 170.5(5) . . . . ?
Co2 N10 C16 C15 13.1(6) . . . . ?
N1 C15 C16 O3 179.2(6) . . . . ?
C14 C15 C16 O3 0.3(9) . . . . ?
N1 C15 C16 N10 1.8(7) . . . . ?
C14 C15 C16 N10 -177.1(6) . . . . ?
C9 N2 C10 O4 9.3(10) . . . . ?
Co1 N2 C10 O4 -165.4(5) . . . . ?
C9 N2 C10 C11 -175.9(5) . . . . ?
Co1 N2 C10 C11 9.5(7) . . . . ?
N1 C11 C10 O4 -120.8(6) . . . . ?
C12 C11 C10 O4 63.4(8) . . . . ?
N1 C11 C10 N2 63.7(7) . . . . ?
C12 C11 C10 N2 -112.1(6) . . . . ?
C9' N5 C10' O2 5.5(10) . . . . ?
Co1 N5 C10' O2 -166.9(5) . . . . ?
C9' N5 C10' C11' -176.5(5) . . . . ?
Co1 N5 C10' C11' 11.1(7) . . . . ?
C11' N6 C15' C14' -5.9(9) . . . . ?
Co2 N6 C15' C14' 162.2(5) . . . . ?
C11' N6 C15' C16' 174.1(5) . . . . ?
Co2 N6 C15' C16' -17.8(6) . . . . ?
O1 C16' C15' N6 -177.2(5) . . . . ?
N7 C16' C15' N6 4.9(7) . . . . ?
O1 C16' C15' C14' 2.9(9) . . . . ?
N7 C16' C15' C14' -175.0(6) . . . . ?
N1 C15 C14 C13 -1.7(10) . . . . ?
C16 C15 C14 C13 177.2(6) . . . . ?
C10' N5 C9' C8' 13.0(10) . . . . ?
Co1 N5 C9' C8' -173.9(5) . . . . ?
C10' N5 C9' C5' -170.6(5) . . . . ?
Co1 N5 C9' C5' 2.5(6) . . . . ?
C7 C8 C9 N2 174.7(6) . . . . ?
C7 C8 C9 C5 -1.1(9) . . . . ?
C10 N2 C9 C8 8.8(9) . . . . ?
Co1 N2 C9 C8 -176.0(5) . . . . ?
C10 N2 C9 C5 -175.3(5) . . . . ?
Co1 N2 C9 C5 0.0(6) . . . . ?
C15' N6 C11' C12' 6.8(8) . . . . ?
Co2 N6 C11' C12' -158.3(5) . . . . ?
C15' N6 C11' C10' -170.9(5) . . . . ?
Co2 N6 C11' C10' 24.0(8) . . . . ?
O2 C10' C11' N6 -117.7(6) . . . . ?
N5 C10' C11' N6 64.1(7) . . . . ?
O2 C10' C11' C12' 64.6(8) . . . . ?
N5 C10' C11' C12' -113.7(6) . . . . ?
C25' N8 C21' C17' 178.1(5) . . . . ?
Co2 N8 C21' C17' -0.8(7) . . . . ?
C25' N8 C21' C22' -0.4(9) . . . . ?
Co2 N8 C21' C22' -179.3(5) . . . . ?
C9A N2A C10A O2A 7.3(10) . . . . ?
Co1A N2A C10A O2A -165.9(5) . . . . ?
C9A N2A C10A C11A -177.6(5) . . . . ?
Co1A N2A C10A C11A 9.2(7) . . . . ?
C16' N7 C17' C18' 24.7(10) . . . . ?
Co2 N7 C17' C18' -177.4(5) . . . . ?
C16' N7 C17' C21' -155.4(6) . . . . ?
Co2 N7 C17' C21' 2.5(6) . . . . ?
N8 C21' C17' C18' 178.9(5) . . . . ?
C22' C21' C17' C18' -2.7(9) . . . . ?
N8 C21' C17' N7 -1.0(8) . . . . ?
C22' C21' C17' N7 177.4(5) . . . . ?
C1 N3 C5 C4 0.9(9) . . . . ?
Co1 N3 C5 C4 177.0(5) . . . . ?
C1 N3 C5 C9 -176.6(6) . . . . ?
Co1 N3 C5 C9 -0.5(7) . . . . ?
C8 C9 C5 N3 176.7(5) . . . . ?
N2 C9 C5 N3 0.4(8) . . . . ?
C8 C9 C5 C4 -0.8(9) . . . . ?
N2 C9 C5 C4 -177.1(5) . . . . ?
15A' N6A 11A' 12A' 8.0(8) . . . . ?
Co2A N6A 11A' 12A' -153.6(5) . . . . ?
15A' N6A 11A' 10A' -169.7(5) . . . . ?
Co2A N6A 11A' 10A' 28.8(8) . . . . ?
C15 C14 C13 C12 4.6(9) . . . . ?
C15 C14 C13 C26 -173.9(6) . . . . ?
C21' N8 C25' C24' 1.7(9) . . . . ?
Co2 N8 C25' C24' -179.6(5) . . . . ?
C14 C13 C12 C11 -2.0(9) . . . . ?
C26 C13 C12 C11 176.5(6) . . . . ?
N1 C11 C12 C13 -3.9(9) . . . . ?
C10 C11 C12 C13 171.9(6) . . . . ?
C17A N9A C16A O1A -7.5(11) . . . . ?
Co2A N9A C16A O1A -165.6(6) . . . . ?
C17A N9A C16A C15A 171.1(5) . . . . ?
Co2A N9A C16A C15A 13.0(7) . . . . ?
N6A 11A' 12A' 13A' -1.8(9) . . . . ?
10A' 11A' 12A' 13A' 175.8(6) . . . . ?
C9A' N4A 10A' O4A 10.4(10) . . . . ?
Co1A N4A 10A' O4A -164.6(5) . . . . ?
C9A' N4A 10A' 11A' -173.0(5) . . . . ?
Co1A N4A 10A' 11A' 11.9(7) . . . . ?
N6A 11A' 10A' O4A -123.5(7) . . . . ?
12A' 11A' 10A' O4A 58.9(8) . . . . ?
N6A 11A' 10A' N4A 59.5(7) . . . . ?
12A' 11A' 10A' N4A -118.1(6) . . . . ?
16A' N7A 17A' 18A' 19.9(10) . . . . ?
Co2A N7A 17A' 18A' 179.5(6) . . . . ?
16A' N7A 17A' 21A' -159.6(6) . . . . ?
Co2A N7A 17A' 21A' -0.1(7) . . . . ?
C11A N1A C15A C14A -6.5(9) . . . . ?
Co2A N1A C15A C14A 161.6(5) . . . . ?
C11A N1A C15A C16A 175.5(5) . . . . ?
Co2A N1A C15A C16A -16.4(7) . . . . ?
C13A C14A C15A N1A 0.4(10) . . . . ?
C13A C14A C15A C16A 178.2(6) . . . . ?
O1A C16A C15A N1A -178.2(6) . . . . ?
N9A C16A C15A N1A 3.1(8) . . . . ?
O1A C16A C15A C14A 3.8(10) . . . . ?
N9A C16A C15A C14A -174.9(6) . . . . ?
C1A' N5A C5A' C4A' 1.1(10) . . . . ?
Co1A N5A C5A' C4A' 177.4(5) . . . . ?
C1A' N5A C5A' C9A' -178.1(6) . . . . ?
Co1A N5A C5A' C9A' -1.8(7) . . . . ?
C15A N1A C11A C12A 6.6(9) . . . . ?
Co2A N1A C11A C12A -158.6(5) . . . . ?
C15A N1A C11A C10A -169.0(5) . . . . ?
Co2A N1A C11A C10A 25.8(8) . . . . ?
O2A C10A C11A N1A -121.0(6) . . . . ?
N2A C10A C11A N1A 63.3(7) . . . . ?
O2A C10A C11A C12A 63.2(8) . . . . ?
N2A C10A C11A C12A -112.4(6) . . . . ?
10A' N4A C9A' C8A' 8.4(10) . . . . ?
Co1A N4A C9A' C8A' -176.0(6) . . . . ?
10A' N4A C9A' C5A' -174.9(6) . . . . ?
Co1A N4A C9A' C5A' 0.8(7) . . . . ?
N5A C5A' C9A' C8A' 177.8(6) . . . . ?
C4A' C5A' C9A' C8A' -1.4(9) . . . . ?
N5A C5A' C9A' N4A 0.7(8) . . . . ?
C4A' C5A' C9A' N4A -178.5(6) . . . . ?
C25A N10A C21A C17A -178.4(6) . . . . ?
Co2A N10A C21A C17A -0.7(7) . . . . ?
C25A N10A C21A C22A 1.3(10) . . . . ?
Co2A N10A C21A C22A 179.0(5) . . . . ?
C5' N4 C1' C2' 0.6(10) . . . . ?
Co1 N4 C1' C2' -175.4(5) . . . . ?
C5A N3A C1A C2A -1.0(10) . . . . ?
Co1A N3A C1A C2A -175.1(5) . . . . ?
C1' N4 C5' C4' -2.2(9) . . . . ?
Co1 N4 C5' C4' 174.6(5) . . . . ?
C1' N4 C5' C9' 177.8(6) . . . . ?
Co1 N4 C5' C9' -5.5(7) . . . . ?
C8' C9' C5' N4 178.9(5) . . . . ?
N5 C9' C5' N4 2.1(8) . . . . ?
C8' C9' C5' C4' -1.1(9) . . . . ?
N5 C9' C5' C4' -177.9(5) . . . . ?
11A' N6A 15A' 14A' -5.9(9) . . . . ?
Co2A N6A 15A' 14A' 159.2(5) . . . . ?
11A' N6A 15A' 16A' 177.4(5) . . . . ?
Co2A N6A 15A' 16A' -17.5(6) . . . . ?
C15A C14A C13A C12A 5.5(9) . . . . ?
C15A C14A C13A C26A -170.6(6) . . . . ?
C10A N2A C9A C8A 14.5(10) . . . . ?
Co1A N2A C9A C8A -171.6(5) . . . . ?
C10A N2A C9A C5A -170.1(6) . . . . ?
Co1A N2A C9A C5A 3.7(7) . . . . ?
C21 N9 C25 C24 1.7(9) . . . . ?
Co2 N9 C25 C24 -177.3(5) . . . . ?
C16A N9A C17A C18A 21.0(10) . . . . ?
Co2A N9A C17A C18A 179.3(5) . . . . ?
C16A N9A C17A C21A -157.2(6) . . . . ?
Co2A N9A C17A C21A 1.0(7) . . . . ?
N10A C21A C17A C18A -178.6(6) . . . . ?
C22A C21A C17A C18A 1.7(10) . . . . ?
N10A C21A C17A N9A -0.2(8) . . . . ?
C22A C21A C17A N9A -179.9(6) . . . . ?
N6 C11' C12' C13' -1.2(9) . . . . ?
C10' C11' C12' C13' 176.5(6) . . . . ?
N3 C5 C4 C3 0.3(9) . . . . ?
C9 C5 C4 C3 177.7(6) . . . . ?
N3 C5 C4 C6 -175.7(6) . . . . ?
C9 C5 C4 C6 1.7(9) . . . . ?
N8 C21' C22' C23' -1.4(9) . . . . ?
C17' C21' C22' C23' -179.8(6) . . . . ?
N8 C21' C22' C20' -179.9(6) . . . . ?
C17' C21' C22' C20' 1.8(9) . . . . ?
C21A N10A C25A C24A 0.2(10) . . . . ?
Co2A N10A C25A C24A -177.0(5) . . . . ?
N10 C17 C18 C19 179.7(6) . . . . ?
C21 C17 C18 C19 -2.3(9) . . . . ?
25A' N8A 21A' 17A' 175.7(6) . . . . ?
Co2A N8A 21A' 17A' -4.0(7) . . . . ?
25A' N8A 21A' 22A' -2.6(10) . . . . ?
Co2A N8A 21A' 22A' 177.7(5) . . . . ?
18A' 17A' 21A' N8A -176.9(6) . . . . ?
N7A 17A' 21A' N8A 2.7(8) . . . . ?
18A' 17A' 21A' 22A' 1.4(10) . . . . ?
N7A 17A' 21A' 22A' -179.0(6) . . . . ?
C1A N3A C5A C4A -1.1(10) . . . . ?
Co1A N3A C5A C4A 174.0(5) . . . . ?
C1A N3A C5A C9A 179.0(6) . . . . ?
Co1A N3A C5A C9A -5.9(7) . . . . ?
C8A C9A C5A N3A 177.3(6) . . . . ?
N2A C9A C5A N3A 1.5(8) . . . . ?
C8A C9A C5A C4A -2.6(9) . . . . ?
N2A C9A C5A C4A -178.4(6) . . . . ?
N8 C25' C24' C23' -1.2(10) . . . . ?
N9 C21 C22 C20 177.3(6) . . . . ?
C17 C21 C22 C20 -1.4(9) . . . . ?
N9 C21 C22 C23 -0.4(9) . . . . ?
C17 C21 C22 C23 -179.1(6) . . . . ?
C3 C4 C6 C7 -176.5(6) . . . . ?
C5 C4 C6 C7 -0.8(9) . . . . ?
C11' C12' C13' C14' -5.4(9) . . . . ?
C11' C12' C13' C26' 171.3(6) . . . . ?
C27' C26' C13' C14' -165.0(6) . . . . ?
C29' C26' C13' C14' -43.2(9) . . . . ?
C28' C26' C13' C14' 75.6(8) . . . . ?
C27' C26' C13' C12' 18.5(9) . . . . ?
C29' C26' C13' C12' 140.3(7) . . . . ?
C28' C26' C13' C12' -100.9(7) . . . . ?
17A' N7A 16A' O3A -8.6(11) . . . . ?
Co2A N7A 16A' O3A -167.7(5) . . . . ?
17A' N7A 16A' 15A' 169.0(5) . . . . ?
Co2A N7A 16A' 15A' 9.9(7) . . . . ?
N6A 15A' 16A' O3A -176.3(6) . . . . ?
14A' 15A' 16A' O3A 6.9(10) . . . . ?
N6A 15A' 16A' N7A 5.9(8) . . . . ?
14A' 15A' 16A' N7A -170.8(6) . . . . ?
N7 C17' C18' C19' -178.6(6) . . . . ?
C21' C17' C18' C19' 1.5(9) . . . . ?
C20' C19' C18' C17' 0.5(10) . . . . ?
N5 C9' C8' C7' 176.0(6) . . . . ?
C5' C9' C8' C7' -0.4(9) . . . . ?
N6 C15' C14' C13' -0.8(10) . . . . ?
C16' C15' C14' C13' 179.1(6) . . . . ?
C12' C13' C14' C15' 6.3(9) . . . . ?
C26' C13' C14' C15' -170.4(6) . . . . ?
N4 C1' C2' C3' 1.3(11) . . . . ?
C5 N3 C1 C2 -1.0(10) . . . . ?
Co1 N3 C1 C2 -176.3(5) . . . . ?
N9 C25 C24 C23 -1.3(10) . . . . ?
C9' C8' C7' C6' 1.2(11) . . . . ?
N10A C21A C22A C20A 179.2(6) . . . . ?
C17A C21A C22A C20A -1.2(10) . . . . ?
N10A C21A C22A C23A -2.0(10) . . . . ?
C17A C21A C22A C23A 177.7(6) . . . . ?
C25' C24' C23' C22' -0.7(10) . . . . ?
C21' C22' C23' C24' 1.9(9) . . . . ?
C20' C22' C23' C24' -179.7(6) . . . . ?
C12 C13 C26 C27 156.2(6) . . . . ?
C14 C13 C26 C27 -25.4(9) . . . . ?
C12 C13 C26 C28 34.9(9) . . . . ?
C14 C13 C26 C28 -146.8(6) . . . . ?
C12 C13 C26 C29 -83.3(8) . . . . ?
C14 C13 C26 C29 95.0(8) . . . . ?
N2A C9A C8A C7A 175.8(6) . . . . ?
C5A C9A C8A C7A 0.6(10) . . . . ?
C18' C19' C20' C22' -1.5(10) . . . . ?
C23' C22' C20' C19' -178.0(6) . . . . ?
C21' C22' C20' C19' 0.3(9) . . . . ?
N4 C5' C4' C3' 1.9(9) . . . . ?
C9' C5' C4' C3' -178.1(6) . . . . ?
N4 C5' C4' C6' -178.2(6) . . . . ?
C9' C5' C4' C6' 1.8(9) . . . . ?
N1A C11A C12A C13A -0.6(10) . . . . ?
C10A C11A C12A C13A 175.0(6) . . . . ?
C14A C13A C12A C11A -5.5(9) . . . . ?
C26A C13A C12A C11A 170.7(6) . . . . ?
C25 C24 C23 C22 0.1(10) . . . . ?
C21 C22 C23 C24 0.8(10) . . . . ?
C20 C22 C23 C24 -176.8(7) . . . . ?
N7A 17A' 18A' 19A' 179.1(6) . . . . ?
21A' 17A' 18A' 19A' -1.4(10) . . . . ?
20A' 19A' 18A' 17A' 0.1(11) . . . . ?
C21 C22 C20 C19 -0.2(10) . . . . ?
C23 C22 C20 C19 177.3(7) . . . . ?
21A' N8A 25A' 24A' 1.4(11) . . . . ?
Co2A N8A 25A' 24A' -179.0(6) . . . . ?
N8A 21A' 22A' 23A' 1.7(10) . . . . ?
17A' 21A' 22A' 23A' -176.4(7) . . . . ?
N8A 21A' 22A' 20A' 178.2(6) . . . . ?
17A' 21A' 22A' 20A' 0.1(10) . . . . ?
C23A C22A C20A C19A -178.9(7) . . . . ?
C21A C22A C20A C19A -0.2(10) . . . . ?
C5A' N5A C1A' C2A' -2.0(12) . . . . ?
Co1A N5A C1A' C2A' -177.5(6) . . . . ?
C22 C20 C19 C18 0.6(11) . . . . ?
C17 C18 C19 C20 0.7(10) . . . . ?
C4 C6 C7 C8 -1.1(10) . . . . ?
C9 C8 C7 C6 2.0(10) . . . . ?
18A' 19A' 20A' 22A' 1.4(11) . . . . ?
23A' 22A' 20A' 19A' 174.9(8) . . . . ?
21A' 22A' 20A' 19A' -1.4(10) . . . . ?
N10A C25A C24A C23A -1.0(12) . . . . ?
N6A 15A' 14A' 13A' -2.5(10) . . . . ?
16A' 15A' 14A' 13A' 174.0(6) . . . . ?
N3 C1 C2 C3 -0.1(11) . . . . ?
N4A C9A' C8A' C7A' 176.6(7) . . . . ?
C5A' C9A' C8A' C7A' 0.0(10) . . . . ?
C1 C2 C3 C4 1.4(10) . . . . ?
C6 C4 C3 C2 174.3(6) . . . . ?
C5 C4 C3 C2 -1.4(10) . . . . ?
C1' C2' C3' C4' -1.5(11) . . . . ?
C6' C4' C3' C2' -179.9(7) . . . . ?
C5' C4' C3' C2' 0.0(10) . . . . ?
C9A' C8A' C7A' C6A' 2.0(11) . . . . ?
N5A C5A' C4A' C3A' 1.0(10) . . . . ?
C9A' C5A' C4A' C3A' -179.9(6) . . . . ?
N5A C5A' C4A' C6A' -178.2(6) . . . . ?
C9A' C5A' C4A' C6A' 0.9(10) . . . . ?
N3A C5A C4A C3A 2.4(10) . . . . ?
C9A C5A C4A C3A -177.7(6) . . . . ?
N3A C5A C4A C6A -177.2(6) . . . . ?
C9A C5A C4A C6A 2.7(10) . . . . ?
C8' C7' C6' C4' -0.5(11) . . . . ?
C3' C4' C6' C7' 178.9(7) . . . . ?
C5' C4' C6' C7' -1.0(10) . . . . ?
C25A C24A C23A C22A 0.2(11) . . . . ?
C20A C22A C23A C24A 179.9(7) . . . . ?
C21A C22A C23A C24A 1.2(10) . . . . ?
C8A' C7A' C6A' C4A' -2.5(11) . . . . ?
C3A' C4A' C6A' C7A' -178.2(7) . . . . ?
C5A' C4A' C6A' C7A' 1.0(10) . . . . ?
N9A C17A C18A C19A -179.0(6) . . . . ?
C21A C17A C18A C19A -0.9(10) . . . . ?
C22A C20A C19A C18A 1.0(11) . . . . ?
C17A C18A C19A C20A -0.4(10) . . . . ?
C9A C8A C7A C6A 1.3(11) . . . . ?
11A' 12A' 13A' 14A' -6.5(9) . . . . ?
11A' 12A' 13A' 26A' 174.5(6) . . . . ?
15A' 14A' 13A' 12A' 8.5(10) . . . . ?
15A' 14A' 13A' 26A' -172.4(6) . . . . ?
28A' 26A' 13A' 12A' 106.0(9) . . . . ?
29A' 26A' 13A' 12A' -16.3(10) . . . . ?
C4LA 26A' 13A' 12A' -133.7(8) . . . . ?
28A' 26A' 13A' 14A' -73.0(10) . . . . ?
29A' 26A' 13A' 14A' 164.7(7) . . . . ?
C4LA 26A' 13A' 14A' 47.3(9) . . . . ?
C5A C4A C3A C2A -1.6(11) . . . . ?
C6A C4A C3A C2A 178.0(7) . . . . ?
21A' 22A' 23A' 24A' 0.3(12) . . . . ?
20A' 22A' 23A' 24A' -176.0(8) . . . . ?
C14A C13A C26A C28A -38.4(9) . . . . ?
C12A C13A C26A C28A 145.7(7) . . . . ?
C14A C13A C26A C27A 79.4(8) . . . . ?
C12A C13A C26A C27A -96.5(7) . . . . ?
C14A C13A C26A C29A -162.5(7) . . . . ?
C12A C13A C26A C29A 21.5(10) . . . . ?
C8A C7A C6A C4A -1.2(12) . . . . ?
C3A C4A C6A C7A 179.6(7) . . . . ?
C5A C4A C6A C7A -0.8(11) . . . . ?
C6A' C4A' C3A' C2A' 176.9(8) . . . . ?
C5A' C4A' C3A' C2A' -2.3(11) . . . . ?
22A' 23A' 24A' 25A' -1.4(14) . . . . ?
N8A 25A' 24A' 23A' 0.6(14) . . . . ?
C4A C3A C2A C1A -0.3(12) . . . . ?
N3A C1A C2A C3A 1.7(12) . . . . ?
C4A' C3A' C2A' C1A' 1.5(13) . . . . ?
N5A C1A' C2A' C3A' 0.7(14) . . . . ?
C81 O80 C82 C83 174.9(11) . . . . ?
C51 O50 C52 C53 -172.6(15) . . . . ?
C82 O80 C81 C80 170.0(10) . . . . ?
Cl92 Cl92 C90 Cl91 97(4) 2_677 . . . ?
C52 O50 C51 C50 148.1(15) . . . . ?
