#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:05:06 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268517 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/85/7128530.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_7128530
loop_
_publ_author_name
'Wong, Anthony'
'Chakraborty, Arunavo'
'Bawari, Deependra'
'Wu, Guang'
'Dobrovetsky, Roman'
'Ménard, Gabriel'
_publ_section_title
;
 Facile proton-coupled electron transfer enabled by coordination-induced
 E-H bond weakening to boron.
;
_journal_issue                   56
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6903
_journal_page_last               6906
_journal_paper_doi               10.1039/d1cc02832d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C62 H33 B Co F25 N6 V'
_chemical_formula_weight         1457.62
_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-2014/7
_audit_update_record
;
2021-05-28 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 121.133(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.801(3)
_cell_length_b                   27.597(2)
_cell_length_c                   17.8997(17)
_cell_measurement_reflns_used    2152
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      2.25
_cell_volume                     12177.9(19)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24264
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.723
_diffrn_reflns_theta_max         24.723
_diffrn_reflns_theta_min         1.108
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_description       block
_exptl_crystal_F_000             5816
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.158
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         10341
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0985P)²+55.1217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7308
_reflns_number_total             10341
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02832d2.cif
_cod_data_source_block           aw072820_new_0m
_cod_depositor_comments
'Adding full bibliography for 7128526--7128532.cif.'
_cod_original_cell_volume        12178(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7128530
_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+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
B1 B 0.3090(2) 0.61714(18) 0.3435(3) 0.0303(12) Uani 1 1 d . . . . .
C1 C 0.34249(19) 0.64732(17) 0.0372(3) 0.0340(11) Uani 1 1 d . . . . .
H1A H 0.3350 0.6465 -0.0234 0.041 Uiso 1 1 calc R U . . .
H1B H 0.3811 0.6560 0.0766 0.041 Uiso 1 1 calc R U . . .
C2 C 0.3063(2) 0.68455(17) 0.0448(3) 0.0334(11) Uani 1 1 d . . . . .
H2A H 0.3215 0.7174 0.0505 0.040 Uiso 1 1 calc R U . . .
H2B H 0.2696 0.6838 -0.0082 0.040 Uiso 1 1 calc R U . . .
C3 C 0.27914(19) 0.57970(17) -0.0060(3) 0.0345(11) Uani 1 1 d . . . . .
H3A H 0.2822 0.5659 -0.0543 0.041 Uiso 1 1 calc R U . . .
H3B H 0.2513 0.6056 -0.0301 0.041 Uiso 1 1 calc R U . . .
C4 C 0.2629(2) 0.54073(17) 0.0350(3) 0.0359(11) Uani 1 1 d . . . . .
H4A H 0.2234 0.5346 -0.0014 0.043 Uiso 1 1 calc R U . . .
H4B H 0.2822 0.5102 0.0394 0.043 Uiso 1 1 calc R U . . .
C5 C 0.37656(19) 0.56527(18) 0.0870(3) 0.0349(11) Uani 1 1 d . . . . .
H5A H 0.3881 0.5656 0.0436 0.042 Uiso 1 1 calc R U . . .
H5B H 0.3648 0.5320 0.0901 0.042 Uiso 1 1 calc R U . . .
C6 C 0.42323(19) 0.58081(18) 0.1759(3) 0.0368(11) Uani 1 1 d . . . . .
H6A H 0.4485 0.5534 0.2045 0.044 Uiso 1 1 calc R U . . .
H6B H 0.4435 0.6077 0.1691 0.044 Uiso 1 1 calc R U . . .
C7 C 0.2777(2) 0.71129(16) 0.1405(3) 0.0318(11) Uani 1 1 d . . . . .
C8 C 0.2222(2) 0.71514(17) 0.0992(3) 0.0371(12) Uani 1 1 d . . . . .
C9 C 0.1962(3) 0.7514(2) 0.1177(4) 0.0531(17) Uani 1 1 d . . . . .
C10 C 0.2269(3) 0.7869(2) 0.1768(4) 0.063(2) Uani 1 1 d . . . . .
C11 C 0.2817(3) 0.78522(19) 0.2158(4) 0.066(2) Uani 1 1 d . . . . .
C12 C 0.3064(3) 0.74845(18) 0.1978(3) 0.0505(16) Uani 1 1 d . . . . .
C13 C 0.2580(2) 0.52345(15) 0.1596(3) 0.0325(11) Uani 1 1 d . . . . .
C14 C 0.2939(2) 0.49476(16) 0.2309(3) 0.0352(11) Uani 1 1 d . . . . .
C15 C 0.2759(2) 0.45933(17) 0.2638(3) 0.0416(13) Uani 1 1 d . . . . .
C16 C 0.2215(2) 0.45110(16) 0.2271(3) 0.0433(13) Uani 1 1 d . . . . .
C17 C 0.1847(2) 0.47840(18) 0.1570(3) 0.0443(13) Uani 1 1 d . . . . .
C18 C 0.2036(2) 0.51441(17) 0.1252(3) 0.0372(12) Uani 1 1 d . . . . .
C19 C 0.44476(18) 0.60807(17) 0.3149(3) 0.0335(11) Uani 1 1 d . . . . .
C20 C 0.4685(2) 0.57380(17) 0.3810(3) 0.0366(11) Uani 1 1 d . . . . .
C21 C 0.51185(19) 0.58512(19) 0.4637(3) 0.0388(12) Uani 1 1 d . . . . .
C22 C 0.53266(19) 0.63097(19) 0.4811(3) 0.0376(12) Uani 1 1 d . . . . .
C23 C 0.5113(2) 0.66522(18) 0.4168(3) 0.0414(12) Uani 1 1 d . . . . .
C24 C 0.4685(2) 0.65373(17) 0.3348(3) 0.0379(12) Uani 1 1 d . . . . .
C25 C 0.24704(19) 0.59595(15) 0.3073(3) 0.0295(10) Uani 1 1 d . . . . .
C26 C 0.2323(2) 0.55468(16) 0.3348(3) 0.0351(12) Uani 1 1 d . . . . .
C27 C 0.1798(2) 0.53990(17) 0.3018(3) 0.0403(13) Uani 1 1 d . . . . .
C28 C 0.1375(2) 0.56467(16) 0.2357(3) 0.0352(11) Uani 1 1 d . . . . .
C29 C 0.14898(19) 0.60511(15) 0.2037(3) 0.0302(10) Uani 1 1 d . . . . .
C30 C 0.20177(19) 0.61958(14) 0.2399(3) 0.0267(10) Uani 1 1 d . . . . .
C31 C 0.31489(18) 0.67426(16) 0.3801(3) 0.0287(10) Uani 1 1 d . . . . .
C32 C 0.27896(19) 0.70095(16) 0.3929(3) 0.0303(10) Uani 1 1 d . . . . .
C33 C 0.28599(19) 0.74903(16) 0.4177(3) 0.0311(10) Uani 1 1 d . . . . .
C34 C 0.3320(2) 0.77304(16) 0.4336(3) 0.0346(11) Uani 1 1 d . . . . .
C35 C 0.37026(19) 0.74822(18) 0.4245(3) 0.0364(11) Uani 1 1 d . . . . .
C36 C 0.36138(19) 0.70028(17) 0.3997(3) 0.0328(11) Uani 1 1 d . . . . .
C37 C 0.37216(19) 0.57787(16) 0.4972(3) 0.0305(10) Uani 1 1 d . . . . .
C38 C 0.34311(19) 0.59427(17) 0.5354(3) 0.0326(11) Uani 1 1 d . . . . .
H38 H 0.3101 0.6114 0.5010 0.039 Uiso 1 1 calc R U . . .
C39 C 0.3623(2) 0.58565(18) 0.6231(3) 0.0371(12) Uani 1 1 d . . . . .
H39 H 0.3415 0.5962 0.6475 0.045 Uiso 1 1 calc R U . . .
C40 C 0.4110(2) 0.56190(18) 0.6754(3) 0.0417(13) Uani 1 1 d . . . . .
H40 H 0.4242 0.5568 0.7357 0.050 Uiso 1 1 calc R U . . .
C41 C 0.4403(2) 0.54566(18) 0.6384(3) 0.0373(12) Uani 1 1 d . . . . .
H41 H 0.4738 0.5293 0.6735 0.045 Uiso 1 1 calc R U . . .
C42 C 0.42093(18) 0.55317(15) 0.5507(3) 0.0315(11) Uani 1 1 d . . . . .
H42 H 0.4411 0.5413 0.5262 0.038 Uiso 1 1 calc R U . . .
C43 C 0.46530(18) 0.72383(16) 0.6411(3) 0.0291(10) Uani 1 1 d . . . . .
C44 C 0.42468(19) 0.74281(17) 0.6563(3) 0.0319(10) Uani 1 1 d . . . . .
C45 C 0.42742(19) 0.79466(17) 0.6557(3) 0.0335(11) Uani 1 1 d . . . . .
C46 C 0.46886(19) 0.80759(17) 0.6383(3) 0.0327(11) Uani 1 1 d . . . . .
C47 C 0.49308(19) 0.76406(16) 0.6307(3) 0.0315(10) Uani 1 1 d . . . . .
C48 C 0.4753(2) 0.67152(17) 0.6335(3) 0.0373(11) Uani 1 1 d . . . . .
H48A H 0.4632 0.6520 0.6660 0.056 Uiso 1 1 calc R U . . .
H48B H 0.5142 0.6663 0.6577 0.056 Uiso 1 1 calc R U . . .
H48C H 0.4552 0.6619 0.5719 0.056 Uiso 1 1 calc R U . . .
C49 C 0.3852(2) 0.71390(19) 0.6678(3) 0.0406(12) Uani 1 1 d . . . . .
H49A H 0.3543 0.7051 0.6104 0.061 Uiso 1 1 calc R U . . .
H49B H 0.3724 0.7331 0.6997 0.061 Uiso 1 1 calc R U . . .
H49C H 0.4028 0.6844 0.7007 0.061 Uiso 1 1 calc R U . . .
C50 C 0.3914(2) 0.82911(19) 0.6669(4) 0.0438(13) Uani 1 1 d . . . . .
H50A H 0.4103 0.8600 0.6894 0.066 Uiso 1 1 calc R U . . .
H50B H 0.3822 0.8155 0.7081 0.066 Uiso 1 1 calc R U . . .
H50C H 0.3581 0.8344 0.6104 0.066 Uiso 1 1 calc R U . . .
C51 C 0.4832(2) 0.85806(18) 0.6266(4) 0.0454(13) Uani 1 1 d . . . . .
H51A H 0.4610 0.8673 0.5650 0.068 Uiso 1 1 calc R U . . .
H51B H 0.5217 0.8594 0.6448 0.068 Uiso 1 1 calc R U . . .
H51C H 0.4764 0.8805 0.6623 0.068 Uiso 1 1 calc R U . . .
C52 C 0.5368(2) 0.76012(18) 0.6097(3) 0.0367(11) Uani 1 1 d . . . . .
H52A H 0.5580 0.7306 0.6363 0.055 Uiso 1 1 calc R U . . .
H52B H 0.5606 0.7885 0.6328 0.055 Uiso 1 1 calc R U . . .
H52C H 0.5205 0.7586 0.5462 0.055 Uiso 1 1 calc R U . . .
C53 C 0.5012(3) 0.8458(3) 0.3281(4) 0.0559(13) Uani 0.5 1 d D . P A 1
C54 C 0.4527(3) 0.8758(3) 0.2910(5) 0.0559(13) Uani 0.5 1 d D . P A 1
C55 C 0.4205(3) 0.8662(3) 0.1977(5) 0.0559(13) Uani 0.5 1 d D . P A 1
C56 C 0.4486(3) 0.8310(3) 0.1762(4) 0.0559(13) Uani 0.5 1 d D . P A 1
C57 C 0.5000 0.8201(2) 0.2500 0.0559(13) Uani 1 2 d DS T P A 1
C58 C 0.5393(4) 0.8465(4) 0.4259(5) 0.0494(9) Uani 0.5 1 d D . P A 1
C59 C 0.4332(4) 0.9114(4) 0.3331(5) 0.0494(9) Uani 0.5 1 d D . P A 1
C60 C 0.3677(4) 0.8855(4) 0.1310(5) 0.0494(9) Uani 0.5 1 d D . P A 1
C61 C 0.4344(4) 0.8043(4) 0.0973(5) 0.0494(9) Uani 0.5 1 d D . P A 1
C62 C 0.5415(4) 0.7813(3) 0.2815(5) 0.0494(9) Uani 0.5 1 d D . P A 1
C63 C 0.5400(3) 0.9530(3) 0.2829(4) 0.0375(10) Uani 0.5 1 d D . P A 2
C64 C 0.5752(3) 0.9147(3) 0.2837(4) 0.0375(10) Uani 0.5 1 d D . P A 2
C65 C 0.5519(3) 0.8971(3) 0.1951(4) 0.0375(10) Uani 0.5 1 d D . P A 2
C66 C 0.5018(3) 0.9237(3) 0.1391(4) 0.0375(10) Uani 0.5 1 d D . P A 2
C67 C 0.4947(3) 0.9585(3) 0.1937(4) 0.0375(10) Uani 0.5 1 d D . P A 2
C68 C 0.5525(4) 0.9824(3) 0.3596(5) 0.0494(9) Uani 0.5 1 d D . P A 2
C69 C 0.6272(4) 0.8970(4) 0.3588(5) 0.0494(9) Uani 0.5 1 d D . P A 2
C70 C 0.5756(4) 0.8610(4) 0.1625(5) 0.0494(9) Uani 0.5 1 d D . P A 2
C71 C 0.4674(4) 0.9212(4) 0.0425(5) 0.0494(9) Uani 0.5 1 d D . P A 2
C72 C 0.4508(4) 0.9945(4) 0.1645(5) 0.0494(9) Uani 0.5 1 d D . P A 2
Co1 Co 0.5000 0.76688(3) 0.7500 0.0268(2) Uani 1 2 d S T P . .
Co2 Co 0.5000 0.88845(3) 0.2500 0.0390(3) Uani 1 2 d S T P . .
F1 F 0.19098(12) 0.68139(11) 0.04041(19) 0.0440(7) Uani 1 1 d . . . . .
F2 F 0.14228(16) 0.75194(13) 0.0783(3) 0.0741(12) Uani 1 1 d . . . . .
F3 F 0.2025(2) 0.82190(12) 0.1959(3) 0.0906(15) Uani 1 1 d . . . . .
F4 F 0.3118(2) 0.82052(12) 0.2719(2) 0.0982(17) Uani 1 1 d . . . . .
F5 F 0.36072(15) 0.74884(11) 0.2375(2) 0.0717(12) Uani 1 1 d . . . . .
F6 F 0.34731(11) 0.50038(10) 0.26693(17) 0.0400(7) Uani 1 1 d . . . . .
F7 F 0.31187(13) 0.43237(10) 0.3319(2) 0.0508(8) Uani 1 1 d . . . . .
F8 F 0.20367(14) 0.41669(10) 0.2601(2) 0.0582(9) Uani 1 1 d . . . . .
F9 F 0.13123(13) 0.47166(12) 0.1217(2) 0.0606(9) Uani 1 1 d . . . . .
F10 F 0.16576(11) 0.54133(11) 0.05815(17) 0.0459(7) Uani 1 1 d . . . . .
F11 F 0.45070(12) 0.52810(10) 0.36637(18) 0.0485(8) Uani 1 1 d . . . . .
F12 F 0.53404(12) 0.55081(12) 0.52540(18) 0.0534(8) Uani 1 1 d . . . . .
F13 F 0.57462(11) 0.64219(12) 0.56056(17) 0.0498(8) Uani 1 1 d . . . . .
F14 F 0.53197(12) 0.71011(11) 0.4326(2) 0.0534(8) Uani 1 1 d . . . . .
F15 F 0.44901(12) 0.68778(10) 0.27292(19) 0.0521(8) Uani 1 1 d . . . . .
F16 F 0.27040(12) 0.52589(9) 0.39753(17) 0.0478(8) Uani 1 1 d . . . . .
F17 F 0.16896(13) 0.49927(10) 0.3332(2) 0.0596(10) Uani 1 1 d . . . . .
F18 F 0.08594(12) 0.54983(10) 0.20208(19) 0.0494(8) Uani 1 1 d . . . . .
F19 F 0.10824(11) 0.63051(10) 0.13775(17) 0.0390(7) Uani 1 1 d . . . . .
F20 F 0.20961(10) 0.66157(9) 0.20901(16) 0.0343(6) Uani 1 1 d . . . . .
F21 F 0.23316(12) 0.68054(10) 0.38172(18) 0.0416(7) Uani 1 1 d . . . . .
F22 F 0.24824(12) 0.77310(10) 0.42598(18) 0.0426(7) Uani 1 1 d . . . . .
F23 F 0.33918(12) 0.82033(9) 0.45553(18) 0.0441(7) Uani 1 1 d . . . . .
F24 F 0.41502(11) 0.77135(10) 0.4383(2) 0.0489(8) Uani 1 1 d . . . . .
F25 F 0.40139(11) 0.67885(10) 0.39343(18) 0.0428(7) Uani 1 1 d . . . . .
N1 N 0.33155(15) 0.59987(13) 0.0611(2) 0.0309(9) Uani 1 1 d . . . . .
N2 N 0.27694(15) 0.55709(13) 0.1228(2) 0.0307(9) Uani 1 1 d . . . . .
N3 N 0.40117(15) 0.59675(14) 0.2301(2) 0.0327(9) Uani 1 1 d . . . . .
N4 N 0.30307(15) 0.67305(13) 0.1220(2) 0.0291(8) Uani 1 1 d . . . . .
N5 N 0.31740(14) 0.61770(12) 0.2643(2) 0.0258(8) Uani 1 1 d . . . . .
N6 N 0.35425(16) 0.58526(14) 0.4105(2) 0.0339(9) Uani 1 1 d . . . . .
H6 H 0.3719 0.5688 0.3908 0.041 Uiso 1 1 calc R U . . .
V1 V 0.32513(3) 0.61108(2) 0.17915(4) 0.0258(2) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
V V 0.3005 0.5294 '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'
B B 0.0013 0.0007 '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'
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
N6 B1 N5 104.6(4) . . ?
N6 B1 C25 114.6(4) . . ?
N5 B1 C25 106.9(3) . . ?
N6 B1 C31 111.3(4) . . ?
N5 B1 C31 108.3(4) . . ?
C25 B1 C31 110.7(4) . . ?
N1 C1 C2 108.6(4) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N4 C2 C1 108.6(3) . . ?
N4 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N4 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N1 C3 C4 108.6(4) . . ?
N1 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
N2 C4 C3 108.5(4) . . ?
N2 C4 H4A 110.0 . . ?
C3 C4 H4A 110.0 . . ?
N2 C4 H4B 110.0 . . ?
C3 C4 H4B 110.0 . . ?
H4A C4 H4B 108.4 . . ?
N1 C5 C6 107.6(4) . . ?
N1 C5 H5A 110.2 . . ?
C6 C5 H5A 110.2 . . ?
N1 C5 H5B 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
N3 C6 C5 108.9(4) . . ?
N3 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N3 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
C8 C7 C12 115.1(4) . . ?
C8 C7 N4 121.9(4) . . ?
C12 C7 N4 122.9(5) . . ?
F1 C8 C7 119.2(4) . . ?
F1 C8 C9 117.5(5) . . ?
C7 C8 C9 123.2(5) . . ?
F2 C9 C10 120.7(5) . . ?
F2 C9 C8 120.4(6) . . ?
C10 C9 C8 118.9(6) . . ?
F3 C10 C11 121.1(7) . . ?
F3 C10 C9 119.7(7) . . ?
C11 C10 C9 119.2(5) . . ?
F4 C11 C10 119.3(6) . . ?
F4 C11 C12 119.9(7) . . ?
C10 C11 C12 120.7(6) . . ?
F5 C12 C11 118.3(5) . . ?
F5 C12 C7 119.1(5) . . ?
C11 C12 C7 122.6(6) . . ?
C18 C13 C14 116.0(5) . . ?
C18 C13 N2 122.6(4) . . ?
C14 C13 N2 121.3(4) . . ?
F6 C14 C15 118.1(4) . . ?
F6 C14 C13 119.9(4) . . ?
C15 C14 C13 122.0(5) . . ?
F7 C15 C16 119.8(5) . . ?
F7 C15 C14 119.9(5) . . ?
C16 C15 C14 120.2(4) . . ?
F8 C16 C15 120.4(5) . . ?
F8 C16 C17 119.7(5) . . ?
C15 C16 C17 119.9(5) . . ?
F9 C17 C16 120.6(5) . . ?
F9 C17 C18 120.2(5) . . ?
C16 C17 C18 119.1(5) . . ?
F10 C18 C13 120.4(4) . . ?
F10 C18 C17 116.8(4) . . ?
C13 C18 C17 122.8(4) . . ?
C20 C19 C24 116.0(4) . . ?
C20 C19 N3 122.5(4) . . ?
C24 C19 N3 121.4(4) . . ?
F11 C20 C19 120.4(4) . . ?
F11 C20 C21 117.6(4) . . ?
C19 C20 C21 122.0(5) . . ?
F12 C21 C22 120.1(4) . . ?
F12 C21 C20 120.1(5) . . ?
C22 C21 C20 119.8(4) . . ?
F13 C22 C23 120.0(5) . . ?
F13 C22 C21 120.3(4) . . ?
C23 C22 C21 119.8(4) . . ?
F14 C23 C22 120.3(4) . . ?
F14 C23 C24 119.5(5) . . ?
C22 C23 C24 120.2(5) . . ?
F15 C24 C23 118.8(5) . . ?
F15 C24 C19 119.1(4) . . ?
C23 C24 C19 122.1(5) . . ?
C26 C25 C30 111.6(4) . . ?
C26 C25 B1 127.9(4) . . ?
C30 C25 B1 120.5(4) . . ?
F16 C26 C27 115.1(4) . . ?
F16 C26 C25 120.8(4) . . ?
C27 C26 C25 124.1(4) . . ?
F17 C27 C28 118.6(5) . . ?
F17 C27 C26 120.3(4) . . ?
C28 C27 C26 121.0(4) . . ?
F18 C28 C27 121.2(4) . . ?
F18 C28 C29 120.6(4) . . ?
C27 C28 C29 118.1(5) . . ?
F19 C29 C30 120.8(4) . . ?
F19 C29 C28 119.9(4) . . ?
C30 C29 C28 119.2(4) . . ?
F20 C30 C29 115.9(4) . . ?
F20 C30 C25 118.3(4) . . ?
C29 C30 C25 125.8(4) . . ?
C32 C31 C36 112.8(4) . . ?
C32 C31 B1 129.1(4) . . ?
C36 C31 B1 118.1(4) . . ?
F21 C32 C33 114.7(4) . . ?
F21 C32 C31 120.7(4) . . ?
C33 C32 C31 124.5(4) . . ?
F22 C33 C34 119.1(4) . . ?
F22 C33 C32 121.1(4) . . ?
C34 C33 C32 119.7(4) . . ?
F23 C34 C33 120.9(4) . . ?
F23 C34 C35 120.4(4) . . ?
C33 C34 C35 118.7(4) . . ?
F24 C35 C34 119.5(4) . . ?
F24 C35 C36 121.1(4) . . ?
C34 C35 C36 119.3(5) . . ?
F25 C36 C35 115.1(4) . . ?
F25 C36 C31 120.2(4) . . ?
C35 C36 C31 124.7(4) . . ?
N6 C37 C38 122.2(4) . . ?
N6 C37 C42 120.1(4) . . ?
C38 C37 C42 117.7(4) . . ?
C39 C38 C37 120.5(5) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 121.1(5) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 118.9(4) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C42 C41 C40 120.3(5) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C37 121.5(5) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 H42 119.3 . . ?
C44 C43 C47 107.9(4) . . ?
C44 C43 C48 126.0(4) . . ?
C47 C43 C48 126.1(4) . . ?
C44 C43 Co1 69.6(3) . . ?
C47 C43 Co1 69.2(3) . . ?
C48 C43 Co1 128.7(3) . . ?
C43 C44 C45 108.0(4) . . ?
C43 C44 C49 126.1(4) . . ?
C45 C44 C49 125.9(4) . . ?
C43 C44 Co1 69.6(3) . . ?
C45 C44 Co1 69.1(3) . . ?
C49 C44 Co1 128.5(3) . . ?
C46 C45 C44 107.9(4) . . ?
C46 C45 C50 125.9(4) . . ?
C44 C45 C50 126.1(5) . . ?
C46 C45 Co1 70.1(3) . . ?
C44 C45 Co1 69.8(3) . . ?
C50 C45 Co1 127.8(3) . . ?
C45 C46 C47 108.4(4) . . ?
C45 C46 C51 125.9(4) . . ?
C47 C46 C51 125.7(4) . . ?
C45 C46 Co1 69.1(3) . . ?
C47 C46 Co1 69.2(3) . . ?
C51 C46 Co1 129.2(4) . . ?
C46 C47 C43 107.8(4) . . ?
C46 C47 C52 127.0(4) . . ?
C43 C47 C52 125.1(4) . . ?
C46 C47 Co1 69.9(3) . . ?
C43 C47 Co1 69.7(3) . . ?
C52 C47 Co1 128.9(3) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 118.1(6) . . ?
C54 C53 C56 146.3(6) . 2_655 ?
C58 C53 C56 85.6(5) . 2_655 ?
C54 C53 C57 106.3(3) . . ?
C58 C53 C57 135.5(5) . . ?
C56 C53 C57 54.4(4) 2_655 . ?
C54 C53 Co2 69.4(4) . . ?
C58 C53 Co2 126.6(7) . . ?
C56 C53 Co2 77.2(4) 2_655 . ?
C57 C53 Co2 67.7(4) . . ?
C54 C53 C61 166.8(6) . 2_655 ?
C58 C53 C61 50.6(5) . 2_655 ?
C56 C53 C61 46.3(4) 2_655 2_655 ?
C57 C53 C61 85.4(4) . 2_655 ?
Co2 C53 C61 121.9(5) . 2_655 ?
C53 C54 C55 108.2(4) . . ?
C53 C54 C59 131.2(6) . . ?
C55 C54 C59 120.6(6) . . ?
C53 C54 Co2 64.3(4) . . ?
C55 C54 Co2 75.3(4) . . ?
C59 C54 Co2 127.1(7) . . ?
C56 C55 C54 108.5(4) . . ?
C56 C55 C60 121.2(6) . . ?
C54 C55 C60 130.3(6) . . ?
C56 C55 Co2 71.2(4) . . ?
C54 C55 Co2 61.8(3) . . ?
C60 C55 Co2 134.6(8) . . ?
C57 C56 C55 110.8(4) . . ?
C57 C56 C61 115.7(5) . . ?
C55 C56 C61 133.5(6) . . ?
C57 C56 C62 60.5(5) . 2_655 ?
C55 C56 C62 117.5(8) . 2_655 ?
C61 C56 C62 85.0(7) . 2_655 ?
C57 C56 C53 63.1(4) . 2_655 ?
C55 C56 C53 120.3(8) . 2_655 ?
C61 C56 C53 83.5(7) . 2_655 ?
C62 C56 C53 109.0(6) 2_655 2_655 ?
C57 C56 Co2 61.2(4) . . ?
C55 C56 Co2 68.5(4) . . ?
C61 C56 Co2 138.3(8) . . ?
C62 C56 Co2 118.6(4) 2_655 . ?
C53 C56 Co2 57.2(4) 2_655 . ?
C56 C57 C56 155.4(9) . 2_655 ?
C56 C57 C62 139.2(5) . . ?
C56 C57 C62 63.3(6) 2_655 . ?
C56 C57 C62 63.3(6) . 2_655 ?
C56 C57 C62 139.2(5) 2_655 2_655 ?
C62 C57 C62 87.5(9) . 2_655 ?
C56 C57 C53 105.6(3) . . ?
C56 C57 C53 62.4(5) 2_655 . ?
C62 C57 C53 110.5(4) . . ?
C62 C57 C53 108.1(5) 2_655 . ?
C56 C57 C53 62.4(5) . 2_655 ?
C56 C57 C53 105.6(3) 2_655 2_655 ?
C62 C57 C53 108.1(5) . 2_655 ?
C62 C57 C53 110.5(4) 2_655 2_655 ?
C53 C57 C53 125.5(8) . 2_655 ?
C56 C57 Co2 77.7(4) . . ?
C56 C57 Co2 77.7(4) 2_655 . ?
C62 C57 Co2 136.2(5) . . ?
C62 C57 Co2 136.2(5) 2_655 . ?
C53 C57 Co2 62.8(4) . . ?
C53 C57 Co2 62.8(4) 2_655 . ?
C53 C58 C61 81.0(5) . 2_655 ?
C56 C61 C58 87.0(8) . 2_655 ?
C56 C61 C53 50.2(5) . 2_655 ?
C58 C61 C53 48.5(4) 2_655 2_655 ?
C56 C61 C62 49.0(5) . 2_655 ?
C58 C61 C62 125.5(6) 2_655 2_655 ?
C53 C61 C62 77.1(4) 2_655 2_655 ?
C57 C62 C56 56.2(4) . 2_655 ?
C57 C62 C61 86.7(4) . 2_655 ?
C56 C62 C61 46.1(4) 2_655 2_655 ?
C67 C63 C72 66.1(5) 2_655 2_655 ?
C67 C63 C67 86.4(7) 2_655 . ?
C72 C63 C67 113.4(7) 2_655 . ?
C67 C63 C64 137.8(8) 2_655 . ?
C72 C63 C64 133.5(7) 2_655 . ?
C67 C63 C64 108.2(3) . . ?
C67 C63 C68 58.9(6) 2_655 . ?
C72 C63 C68 20.4(5) 2_655 . ?
C67 C63 C68 127.8(6) . . ?
C64 C63 C68 123.8(6) . . ?
C67 C63 C63 47.5(5) 2_655 2_655 ?
C72 C63 C63 98.9(6) 2_655 2_655 ?
C67 C63 C63 40.4(4) . 2_655 ?
C64 C63 C63 126.7(4) . 2_655 ?
C68 C63 C63 101.7(6) . 2_655 ?
C67 C63 Co2 77.2(5) 2_655 . ?
C72 C63 Co2 141.4(7) 2_655 . ?
C67 C63 Co2 73.9(5) . . ?
C64 C63 Co2 69.9(3) . . ?
C68 C63 Co2 125.6(7) . . ?
C63 C63 Co2 61.03(19) 2_655 . ?
C65 C64 C63 107.8(3) . . ?
C65 C64 C69 124.0(6) . . ?
C63 C64 C69 128.2(6) . . ?
C65 C64 Co2 74.9(4) . . ?
C63 C64 Co2 68.4(4) . . ?
C69 C64 Co2 124.5(7) . . ?
C64 C65 C66 108.4(3) . . ?
C64 C65 C70 127.4(6) . . ?
C66 C65 C70 124.0(6) . . ?
C64 C65 Co2 65.2(3) . . ?
C66 C65 Co2 72.5(4) . . ?
C70 C65 Co2 131.5(7) . . ?
C67 C66 C65 107.6(3) . . ?
C67 C66 C71 124.8(6) . . ?
C65 C66 C71 127.1(6) . . ?
C67 C66 Co2 67.5(5) . . ?
C65 C66 Co2 68.9(4) . . ?
C71 C66 Co2 135.0(7) . . ?
C63 C67 C68 67.7(6) 2_655 2_655 ?
C63 C67 C63 92.1(7) 2_655 . ?
C68 C67 C63 145.4(7) 2_655 . ?
C63 C67 C66 122.9(9) 2_655 . ?
C68 C67 C66 106.5(7) 2_655 . ?
C63 C67 C66 108.0(3) . . ?
C63 C67 C72 61.6(6) 2_655 . ?
C68 C67 C72 20.4(6) 2_655 . ?
C63 C67 C72 125.3(6) . . ?
C66 C67 C72 126.7(6) . . ?
C63 C67 C67 50.7(5) 2_655 2_655 ?
C68 C67 C67 107.5(8) 2_655 2_655 ?
C63 C67 C67 42.8(4) . 2_655 ?
C66 C67 C67 135.9(4) . 2_655 ?
C72 C67 C67 90.8(6) . 2_655 ?
C63 C67 Co2 67.4(5) 2_655 . ?
C68 C67 Co2 124.5(7) 2_655 . ?
C63 C67 Co2 65.5(4) . . ?
C66 C67 Co2 73.7(5) . . ?
C72 C67 Co2 127.7(8) . . ?
C67 C67 Co2 64.13(18) 2_655 . ?
C72 C68 C67 92.4(17) 2_655 2_655 ?
C72 C68 C63 74.1(16) 2_655 . ?
C67 C68 C63 53.5(6) 2_655 . ?
C68 C72 C63 85.5(16) 2_655 2_655 ?
C68 C72 C67 67.2(16) 2_655 . ?
C63 C72 C67 52.4(6) 2_655 . ?
C45 Co1 C45 135.8(3) 2_656 . ?
C45 Co1 C47 112.61(19) 2_656 . ?
C45 Co1 C47 69.16(18) . . ?
C45 Co1 C47 69.16(19) 2_656 2_656 ?
C45 Co1 C47 112.61(19) . 2_656 ?
C47 Co1 C47 175.6(3) . 2_656 ?
C45 Co1 C43 142.46(19) 2_656 . ?
C45 Co1 C43 69.09(18) . . ?
C47 Co1 C43 41.10(18) . . ?
C47 Co1 C43 135.18(18) 2_656 . ?
C45 Co1 C43 69.09(18) 2_656 2_656 ?
C45 Co1 C43 142.46(19) . 2_656 ?
C47 Co1 C43 135.18(18) . 2_656 ?
C47 Co1 C43 41.10(18) 2_656 2_656 ?
C43 Co1 C43 109.1(3) . 2_656 ?
C45 Co1 C44 176.26(19) 2_656 . ?
C45 Co1 C44 41.05(19) . . ?
C47 Co1 C44 69.03(19) . . ?
C47 Co1 C44 109.45(19) 2_656 . ?
C43 Co1 C44 40.89(18) . . ?
C43 Co1 C44 112.33(18) 2_656 . ?
C45 Co1 C44 41.06(19) 2_656 2_656 ?
C45 Co1 C44 176.3(2) . 2_656 ?
C47 Co1 C44 109.46(19) . 2_656 ?
C47 Co1 C44 69.04(19) 2_656 2_656 ?
C43 Co1 C44 112.32(18) . 2_656 ?
C43 Co1 C44 40.88(18) 2_656 2_656 ?
C44 Co1 C44 142.2(3) . 2_656 ?
C45 Co1 C46 110.22(19) 2_656 . ?
C45 Co1 C46 40.78(19) . . ?
C47 Co1 C46 40.92(18) . . ?
C47 Co1 C46 142.88(19) 2_656 . ?
C43 Co1 C46 68.76(18) . . ?
C43 Co1 C46 175.82(19) 2_656 . ?
C44 Co1 C46 68.64(19) . . ?
C44 Co1 C46 136.01(19) 2_656 . ?
C45 Co1 C46 40.78(19) 2_656 2_656 ?
C45 Co1 C46 110.22(19) . 2_656 ?
C47 Co1 C46 142.88(19) . 2_656 ?
C47 Co1 C46 40.92(18) 2_656 2_656 ?
C43 Co1 C46 175.82(18) . 2_656 ?
C43 Co1 C46 68.77(18) 2_656 2_656 ?
C44 Co1 C46 136.01(19) . 2_656 ?
C44 Co1 C46 68.64(19) 2_656 2_656 ?
C46 Co1 C46 113.6(3) . 2_656 ?
C53 Co2 C53 99.1(4) 2_655 . ?
C53 Co2 C54 46.3(3) 2_655 2_655 ?
C53 Co2 C54 116.8(3) . 2_655 ?
C53 Co2 C54 116.8(3) 2_655 . ?
C53 Co2 C54 46.3(3) . . ?
C54 Co2 C54 158.7(5) 2_655 . ?
C53 Co2 C57 49.6(2) 2_655 . ?
C53 Co2 C57 49.6(2) . . ?
C54 Co2 C57 79.3(2) 2_655 . ?
C54 Co2 C57 79.3(2) . . ?
C63 Co2 C63 57.9(4) . 2_655 ?
C63 Co2 C64 97.4(3) . 2_655 ?
C63 Co2 C64 41.7(2) 2_655 2_655 ?
C63 Co2 C64 41.7(2) . . ?
C63 Co2 C64 97.4(3) 2_655 . ?
C64 Co2 C64 138.7(4) 2_655 . ?
C53 Co2 C55 74.4(3) 2_655 2_655 ?
C53 Co2 C55 83.3(3) . 2_655 ?
C54 Co2 C55 42.9(2) 2_655 2_655 ?
C54 Co2 C55 128.5(2) . 2_655 ?
C57 Co2 C55 72.7(2) . 2_655 ?
C53 Co2 C55 83.3(3) 2_655 . ?
C53 Co2 C55 74.4(3) . . ?
C54 Co2 C55 128.5(2) 2_655 . ?
C54 Co2 C55 42.9(2) . . ?
C57 Co2 C55 72.7(2) . . ?
C55 Co2 C55 145.5(4) 2_655 . ?
C53 Co2 C56 73.8(3) 2_655 2_655 ?
C53 Co2 C56 45.6(3) . 2_655 ?
C54 Co2 C56 71.9(3) 2_655 2_655 ?
C54 Co2 C56 91.8(3) . 2_655 ?
C57 Co2 C56 41.09(19) . 2_655 ?
C55 Co2 C56 40.3(2) 2_655 2_655 ?
C55 Co2 C56 108.4(3) . 2_655 ?
C1 N1 C3 112.7(3) . . ?
C1 N1 C5 112.6(4) . . ?
C3 N1 C5 112.1(4) . . ?
C1 N1 V1 106.8(3) . . ?
C3 N1 V1 105.8(3) . . ?
C5 N1 V1 106.3(3) . . ?
C13 N2 C4 109.8(4) . . ?
C13 N2 V1 128.0(3) . . ?
C4 N2 V1 121.4(3) . . ?
C19 N3 C6 109.0(4) . . ?
C19 N3 V1 128.5(3) . . ?
C6 N3 V1 121.4(3) . . ?
C7 N4 C2 110.5(3) . . ?
C7 N4 V1 127.3(3) . . ?
C2 N4 V1 121.9(3) . . ?
B1 N5 V1 173.0(3) . . ?
C37 N6 B1 130.4(4) . . ?
C37 N6 H6 114.8 . . ?
B1 N6 H6 114.8 . . ?
N5 V1 N4 103.07(16) . . ?
N5 V1 N2 99.41(17) . . ?
N4 V1 N2 117.27(15) . . ?
N5 V1 N3 104.30(17) . . ?
N4 V1 N3 114.56(17) . . ?
N2 V1 N3 115.04(16) . . ?
N5 V1 N1 177.00(16) . . ?
N4 V1 N1 77.66(14) . . ?
N2 V1 N1 77.73(16) . . ?
N3 V1 N1 77.88(15) . . ?
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
B1 N6 1.515(6) . ?
B1 N5 1.556(6) . ?
B1 C25 1.659(7) . ?
B1 C31 1.682(6) . ?
C1 N1 1.462(6) . ?
C1 C2 1.519(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N4 1.467(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.468(6) . ?
C3 C4 1.506(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.477(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N1 1.479(6) . ?
C5 C6 1.521(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N3 1.475(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.376(7) . ?
C7 C12 1.382(7) . ?
C7 N4 1.417(6) . ?
C8 F1 1.343(6) . ?
C8 C9 1.388(7) . ?
C9 F2 1.332(7) . ?
C9 C10 1.375(10) . ?
C10 F3 1.341(6) . ?
C10 C11 1.356(10) . ?
C11 F4 1.345(7) . ?
C11 C12 1.371(8) . ?
C12 F5 1.342(7) . ?
C13 C18 1.377(7) . ?
C13 C14 1.400(6) . ?
C13 N2 1.402(6) . ?
C14 F6 1.335(6) . ?
C14 C15 1.373(7) . ?
C15 F7 1.344(5) . ?
C15 C16 1.369(8) . ?
C16 F8 1.353(6) . ?
C16 C17 1.375(7) . ?
C17 F9 1.342(6) . ?
C17 C18 1.389(7) . ?
C18 F10 1.352(5) . ?
C19 C20 1.388(6) . ?
C19 C24 1.389(7) . ?
C19 N3 1.416(6) . ?
C20 F11 1.336(6) . ?
C20 C21 1.392(6) . ?
C21 F12 1.339(5) . ?
C21 C22 1.366(7) . ?
C22 F13 1.342(5) . ?
C22 C23 1.365(7) . ?
C23 F14 1.339(6) . ?
C23 C24 1.381(7) . ?
C24 F15 1.335(5) . ?
C25 C26 1.391(6) . ?
C25 C30 1.398(6) . ?
C26 F16 1.349(5) . ?
C26 C27 1.371(7) . ?
C27 F17 1.361(5) . ?
C27 C28 1.364(7) . ?
C28 F18 1.347(6) . ?
C28 C29 1.370(7) . ?
C29 F19 1.352(5) . ?
C29 C30 1.368(7) . ?
C30 F20 1.352(5) . ?
C31 C32 1.383(6) . ?
C31 C36 1.395(7) . ?
C32 F21 1.350(5) . ?
C32 C33 1.380(6) . ?
C33 F22 1.347(5) . ?
C33 C34 1.374(7) . ?
C34 F23 1.348(5) . ?
C34 C35 1.376(7) . ?
C35 F24 1.342(6) . ?
C35 C36 1.377(7) . ?
C36 F25 1.350(5) . ?
C37 N6 1.375(5) . ?
C37 C38 1.400(7) . ?
C37 C42 1.401(6) . ?
C38 C39 1.390(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.385(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.431(6) . ?
C43 C47 1.436(7) . ?
C43 C48 1.492(6) . ?
C43 Co1 2.049(4) . ?
C44 C45 1.433(7) . ?
C44 C49 1.487(7) . ?
C44 Co1 2.049(5) . ?
C45 C46 1.425(7) . ?
C45 C50 1.494(6) . ?
C45 Co1 2.039(4) . ?
C46 C47 1.431(6) . ?
C46 C51 1.498(7) . ?
C46 Co1 2.052(4) . ?
C47 C52 1.493(6) . ?
C47 Co1 2.041(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.454(7) . ?
C53 C58 1.512(7) . ?
C53 C56 1.542(12) 2_655 ?
C53 C57 1.552(6) . ?
C53 Co2 1.814(9) . ?
C53 C61 1.995(12) 2_655 ?
C54 C55 1.456(7) . ?
C54 C59 1.513(7) . ?
C54 Co2 1.884(8) . ?
C55 C56 1.439(7) . ?
C55 C60 1.465(7) . ?
C55 Co2 2.068(8) . ?
C56 C57 1.415(6) . ?
C56 C61 1.452(7) . ?
C56 C62 1.521(13) 2_655 ?
C56 C53 1.542(12) 2_655 ?
C56 Co2 2.104(8) . ?
C57 C56 1.415(6) 2_655 ?
C57 C62 1.483(7) . ?
C57 C62 1.483(7) 2_655 ?
C57 C53 1.552(6) 2_655 ?
C57 Co2 1.887(6) . ?
C58 C61 1.561(14) 2_655 ?
C61 C58 1.561(14) 2_655 ?
C61 C53 1.995(12) 2_655 ?
C61 C62 2.008(13) 2_655 ?
C62 C56 1.521(13) 2_655 ?
C62 C61 2.008(13) 2_655 ?
C63 C67 1.278(12) 2_655 ?
C63 C72 1.419(13) 2_655 ?
C63 C67 1.455(6) . ?
C63 C64 1.458(7) . ?
C63 C68 1.471(7) . ?
C63 C63 1.972(14) 2_655 ?
C63 Co2 2.036(8) . ?
C64 C65 1.451(7) . ?
C64 C69 1.486(7) . ?
C64 Co2 2.056(7) . ?
C65 C66 1.460(7) . ?
C65 C70 1.485(7) . ?
C65 Co2 2.185(8) . ?
C66 C67 1.458(7) . ?
C66 C71 1.484(7) . ?
C66 Co2 2.234(9) . ?
C67 C63 1.278(12) 2_655 ?
C67 C68 1.361(13) 2_655 ?
C67 C72 1.475(7) . ?
C67 C67 1.876(15) 2_655 ?
C67 Co2 2.150(9) . ?
C68 C72 0.513(14) 2_655 ?
C68 C67 1.361(13) 2_655 ?
C72 C68 0.513(14) 2_655 ?
C72 C63 1.419(13) 2_655 ?
Co1 C45 2.039(4) 2_656 ?
Co1 C47 2.041(4) 2_656 ?
Co1 C43 2.049(4) 2_656 ?
Co1 C44 2.049(5) 2_656 ?
Co1 C46 2.052(5) 2_656 ?
Co2 C53 1.814(9) 2_655 ?
Co2 C54 1.884(8) 2_655 ?
Co2 C63 2.036(8) 2_655 ?
Co2 C64 2.056(7) 2_655 ?
Co2 C55 2.068(8) 2_655 ?
Co2 C56 2.104(8) 2_655 ?
N1 V1 2.236(4) . ?
N2 V1 1.928(4) . ?
N3 V1 1.928(4) . ?
N4 V1 1.924(3) . ?
N5 V1 1.660(4) . ?
N6 H6 0.8800 . ?
