#------------------------------------------------------------------------------
#$Date: 2024-10-18 18:16:49 +0300 (Fri, 18 Oct 2024) $
#$Revision: 295543 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/48/7714870.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_7714870
loop_
_publ_author_name
'Xu, Wen-Huang'
'Huang, Yu-Bo'
'Zheng, Wen-Wei'
'Su, Sheng-Qun'
'Kanegawa, Shinji'
'Wu, Shu-Qi'
'Sato, Osamu'
_publ_section_title
;
 Photo-induced valence tautomerism and polarization switching in
 mononuclear cobalt complexes with an enantiopure chiral ligand.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2512
_journal_page_last               2516
_journal_paper_doi               10.1039/d3dt03915c
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C30 H44 Co N4 O2, As F6, 0.5(C2 O)'
_chemical_formula_sum            'C31 H47 As Co F6 N4 O2.5'
_chemical_formula_weight         763.57
_chemical_name_systematic        Co(SS-cth)(phendiox)AsF6_300K
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2023-12-28 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.7992(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.57345(16)
_cell_length_b                   12.02833(19)
_cell_length_c                   30.3122(4)
_cell_measurement_reflns_used    23738
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.3540
_cell_measurement_theta_min      1.5420
_cell_volume                     3486.36(9)
_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    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type
'esperanto-CrysAlisPro-abstract goniometer imported esperanto images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41195
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_unetI/netI     0.0719
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            184660
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        14.310
_diffrn_reflns_theta_max         21.654
_diffrn_reflns_theta_min         1.492
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24022
_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            dark
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       thin
_exptl_crystal_F_000             1580
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 6363 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         35329
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.0802
_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)+(0.0689P)²+0.9553P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1963
_reflns_Friedel_coverage         0.871
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.811
_reflns_number_gt                19030
_reflns_number_total             35329
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03915c2.cif
_cod_data_source_block           CoSScthphendioxAsF6_300K
_cod_depositor_comments
;
Adding full bibliography for 7714870--7714871.cif.

2024-10-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C62 H94 As2 Co2 F12 N8 O5'
_cod_original_formula_weight         1527.15
_cod_original_formula_moiety         '2(C30 H44 Co N4 O2), 2(As F6), C2 O'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        3486.37(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7714870
_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.
;
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
Co3 Co 0.34156(7) -0.22436(6) 0.87530(2) 0.05508(16) Uani 1 1 d . . . . .
N6 N 0.3666(4) 0.4209(4) 0.59239(13) 0.0553(9) Uani 1 1 d . . . . .
H6 H 0.3446 0.4361 0.5610 0.066 Uiso 1 1 calc R U . . .
O9 O 0.4444(5) -0.3230(3) 0.83233(13) 0.0721(10) Uani 1 1 d . . . . .
N10 N 0.5469(5) -0.1999(5) 0.90519(14) 0.0690(12) Uani 1 1 d . . . . .
H10 H 0.6102 -0.2303 0.8838 0.083 Uiso 1 1 calc R U . . .
N11 N 0.3342(6) -0.3591(4) 0.91962(15) 0.0718(12) Uani 1 1 d . . . . .
H11 H 0.2894 -0.3332 0.9461 0.086 Uiso 1 1 calc R U . . .
N12 N 0.2561(5) 0.2025(3) 0.60413(13) 0.0570(9) Uani 1 1 d . . . . .
H12 H 0.2942 0.1726 0.6323 0.068 Uiso 1 1 calc R U . . .
O15 O 0.2845(3) 0.3482(3) 0.68201(10) 0.0541(7) Uani 1 1 d . . . . .
N2 N 0.1088(5) 0.5393(3) 0.62290(14) 0.0590(9) Uani 1 1 d . . . . .
H2 H 0.0397 0.5412 0.6457 0.071 Uiso 1 1 calc R U . . .
C31 C 0.5913(5) -0.2583(5) 0.72654(16) 0.0611(11) Uani 1 1 d . . . . .
C58 C 0.5626(5) -0.3178(4) 0.76444(17) 0.0593(11) Uani 1 1 d . . . . .
O5 O 0.0159(3) 0.3293(3) 0.66125(11) 0.0598(8) Uani 1 1 d . . . . .
C30 C 0.4991(8) -0.0207(6) 0.9409(2) 0.0834(19) Uani 1 1 d . . . . .
H30A H 0.4828 -0.0608 0.9680 0.100 Uiso 1 1 calc R U . . .
H30B H 0.5441 0.0489 0.9495 0.100 Uiso 1 1 calc R U . . .
C32 C 0.4492(5) -0.0988(5) 0.75165(15) 0.0595(11) Uani 1 1 d . . . . .
C29 C 0.5336(5) -0.1472(5) 0.71976(15) 0.0605(11) Uani 1 1 d . . . . .
C11 C 0.2879(11) 0.0997(7) 0.9456(2) 0.106(3) Uani 1 1 d . . . . .
H11A H 0.2714 0.0734 0.9748 0.158 Uiso 1 1 calc R U . . .
H11B H 0.2005 0.1196 0.9308 0.158 Uiso 1 1 calc R U . . .
H11C H 0.3479 0.1637 0.9475 0.158 Uiso 1 1 calc R U . . .
C12 C -0.0412(6) 0.2527(5) 0.55762(16) 0.0633(12) Uani 1 1 d . . . . .
H12A H -0.0875 0.2353 0.5849 0.076 Uiso 1 1 calc R U . . .
C14 C 0.1573(7) 0.1141(4) 0.58646(17) 0.0647(12) Uani 1 1 d . . . . .
N17 N 0.2679(5) -0.0929(4) 0.91477(14) 0.0644(10) Uani 1 1 d . . . . .
H17 H 0.2552 -0.1225 0.9444 0.077 Uiso 1 1 calc R U . . .
C34 C 0.5029(9) 0.0222(7) 0.6764(2) 0.089(2) Uani 1 1 d . . . . .
H34 H 0.5209 0.0625 0.6512 0.107 Uiso 1 1 calc R U . . .
C60 C 0.4809(8) -0.3834(7) 0.9319(2) 0.0859(19) Uani 1 1 d . . . . .
H60A H 0.5241 -0.4203 0.9076 0.103 Uiso 1 1 calc R U . . .
H60B H 0.4863 -0.4328 0.9572 0.103 Uiso 1 1 calc R U . . .
C27 C 0.5567(8) -0.2790(7) 0.9429(2) 0.0852(19) Uani 1 1 d . . . . .
H27A H 0.6542 -0.2956 0.9502 0.102 Uiso 1 1 calc R U . . .
H27B H 0.5173 -0.2449 0.9685 0.102 Uiso 1 1 calc R U . . .
C18 C 0.2553(6) 0.3094(4) 0.75842(15) 0.0586(11) Uani 1 1 d . . . . .
C40 C 0.0608(7) 0.1595(5) 0.54863(17) 0.0676(13) Uani 1 1 d . . . . .
H40A H 0.1200 0.1849 0.5256 0.081 Uiso 1 1 calc R U . . .
H40B H 0.0067 0.0974 0.5366 0.081 Uiso 1 1 calc R U . . .
C20 C 0.6794(7) -0.3083(6) 0.6964(2) 0.0833(17) Uani 1 1 d . . . . .
H20 H 0.7014 -0.2702 0.6710 0.100 Uiso 1 1 calc R U . . .
C19 C 0.2108(7) 0.6299(4) 0.63505(19) 0.0681(13) Uani 1 1 d . . . . .
C13 C 0.3587(8) 0.0071(5) 0.91935(18) 0.0755(16) Uani 1 1 d . . . . .
H13 H 0.3737 0.0356 0.8897 0.091 Uiso 1 1 calc R U . . .
C38 C 0.4347(6) 0.5227(5) 0.6118(2) 0.0701(14) Uani 1 1 d . . . . .
H38 H 0.4580 0.5095 0.6432 0.084 Uiso 1 1 calc R U . . .
C26 C 0.4567(6) 0.3217(5) 0.5949(2) 0.0701(14) Uani 1 1 d . . . . .
H26A H 0.4896 0.3094 0.6252 0.084 Uiso 1 1 calc R U . . .
H26B H 0.5375 0.3335 0.5774 0.084 Uiso 1 1 calc R U . . .
C17 C 0.3788(6) 0.2225(5) 0.57825(19) 0.0704(14) Uani 1 1 d . . . . .
H17A H 0.3492 0.2337 0.5475 0.084 Uiso 1 1 calc R U . . .
H17B H 0.4396 0.1581 0.5800 0.084 Uiso 1 1 calc R U . . .
C23 C 0.2223(9) 0.2593(6) 0.83357(18) 0.089(2) Uani 1 1 d . . . . .
H23 H 0.1647 0.2358 0.8556 0.107 Uiso 1 1 calc R U . . .
C1A C 0.1642(7) 0.2744(5) 0.79015(15) 0.0669(13) Uani 1 1 d . . . . .
C1B C 0.6189(7) -0.4242(5) 0.7716(2) 0.0746(15) Uani 1 1 d . . . . .
H1B H 0.5978 -0.4636 0.7969 0.090 Uiso 1 1 calc R U . . .
C15 C -0.1529(8) 0.2588(7) 0.5198(2) 0.094(2) Uani 1 1 d . . . . .
H15A H -0.1098 0.2786 0.4929 0.142 Uiso 1 1 calc R U . . .
H15B H -0.2214 0.3139 0.5264 0.142 Uiso 1 1 calc R U . . .
H15C H -0.1976 0.1877 0.5162 0.142 Uiso 1 1 calc R U . . .
C21 C 0.3594(10) 0.2781(7) 0.8440(2) 0.098(2) Uani 1 1 d . . . . .
H21 H 0.3955 0.2646 0.8725 0.118 Uiso 1 1 calc R U . . .
C1E C 0.2575(9) -0.4600(6) 0.9030(2) 0.0849(18) Uani 1 1 d . . . . .
H1E H 0.3006 -0.4854 0.8761 0.102 Uiso 1 1 calc R U . . .
C C -0.0795(8) 0.2175(7) 0.8087(2) 0.095(2) Uani 1 1 d . . . . .
HA H -0.0494 0.2082 0.8382 0.115 Uiso 1 1 calc R U . . .
C1F C 0.0691(9) -0.3630(8) 0.8511(3) 0.102(2) Uani 1 1 d . . . . .
C43 C 0.3377(7) 0.6231(5) 0.6073(2) 0.0767(16) Uani 1 1 d . . . . .
H43A H 0.3938 0.6888 0.6136 0.092 Uiso 1 1 calc R U . . .
H43B H 0.3048 0.6278 0.5766 0.092 Uiso 1 1 calc R U . . .
C42 C 0.1425(10) 0.7451(5) 0.6280(3) 0.101(2) Uani 1 1 d . . . . .
H42A H 0.1193 0.7559 0.5971 0.151 Uiso 1 1 calc R U . . .
H42B H 0.2067 0.8018 0.6382 0.151 Uiso 1 1 calc R U . . .
H42C H 0.0591 0.7492 0.6442 0.151 Uiso 1 1 calc R U . . .
C33 C 0.3938(6) 0.3311(5) 0.76982(18) 0.0686(13) Uani 1 1 d . . . . .
H33 H 0.4533 0.3555 0.7485 0.082 Uiso 1 1 calc R U . . .
C1I C 0.7037(8) -0.4702(6) 0.7422(3) 0.098(2) Uani 1 1 d . . . . .
H1I H 0.7422 -0.5402 0.7474 0.117 Uiso 1 1 calc R U . . .
C56 C 0.2679(13) -0.5541(8) 0.9371(3) 0.126(4) Uani 1 1 d . . . . .
H56A H 0.3646 -0.5708 0.9441 0.189 Uiso 1 1 calc R U . . .
H56B H 0.2219 -0.6192 0.9252 0.189 Uiso 1 1 calc R U . . .
H56C H 0.2239 -0.5314 0.9634 0.189 Uiso 1 1 calc R U . . .
C28 C 0.3971(7) 0.0090(5) 0.74557(19) 0.0742(15) Uani 1 1 d . . . . .
H28 H 0.3442 0.0411 0.7671 0.089 Uiso 1 1 calc R U . . .
C39 C 0.0507(7) -0.1755(8) 0.8864(3) 0.100(2) Uani 1 1 d . . . . .
H39A H 0.0404 -0.2137 0.9142 0.120 Uiso 1 1 calc R U . . .
H39B H -0.0420 -0.1598 0.8736 0.120 Uiso 1 1 calc R U . . .
C44 C -0.1719(6) 0.2460(5) 0.7219(2) 0.0764(16) Uani 1 1 d . . . . .
H44 H -0.2048 0.2553 0.6928 0.092 Uiso 1 1 calc R U . . .
C62 C 0.2509(8) 0.6158(6) 0.68434(19) 0.0793(16) Uani 1 1 d . . . . .
H62A H 0.1681 0.6183 0.7009 0.119 Uiso 1 1 calc R U . . .
H62B H 0.3129 0.6747 0.6939 0.119 Uiso 1 1 calc R U . . .
H62C H 0.2968 0.5455 0.6890 0.119 Uiso 1 1 calc R U . . .
C54 C 0.1266(11) -0.4115(8) 0.8098(3) 0.115(3) Uani 1 1 d . . . . .
H54A H 0.0909 -0.3705 0.7845 0.172 Uiso 1 1 calc R U . . .
H54B H 0.0988 -0.4879 0.8070 0.172 Uiso 1 1 calc R U . . .
H54C H 0.2269 -0.4069 0.8117 0.172 Uiso 1 1 calc R U . . .
C1J C -0.0347(5) 0.2699(4) 0.73394(16) 0.0589(11) Uani 1 1 d . . . . .
N N 0.1265(6) -0.2476(5) 0.85619(17) 0.0826(14) Uani 1 1 d . . . . .
H H 0.1136 -0.2133 0.8270 0.099 Uiso 1 1 calc R U . . .
C1K C 0.0172(7) 0.2550(5) 0.77773(18) 0.0697(14) Uani 1 1 d . . . . .
C57 C 0.1066(10) -0.4335(8) 0.8916(3) 0.104(3) Uani 1 1 d . . . . .
H57A H 0.0696 -0.3963 0.9169 0.125 Uiso 1 1 calc R U . . .
H57B H 0.0570 -0.5036 0.8881 0.125 Uiso 1 1 calc R U . . .
C59 C 0.6027(7) -0.0876(7) 0.91557(19) 0.0841(19) Uani 1 1 d . . . . .
C16 C 0.5698(9) 0.5488(9) 0.5884(3) 0.117(3) Uani 1 1 d . . . . .
H16A H 0.6280 0.4838 0.5885 0.175 Uiso 1 1 calc R U . . .
H16B H 0.6189 0.6081 0.6037 0.175 Uiso 1 1 calc R U . . .
H16C H 0.5469 0.5709 0.5585 0.175 Uiso 1 1 calc R U . . .
C25 C 0.4740(5) -0.2699(4) 0.79718(16) 0.0572(10) Uani 1 1 d . . . . .
O2 O 0.3491(4) -0.1193(4) 0.82152(12) 0.0727(10) Uani 1 1 d . . . . .
C35 C 0.0585(5) 0.3087(3) 0.70131(14) 0.0494(9) Uani 1 1 d . . . . .
C37 C 0.5561(7) -0.0838(6) 0.68234(18) 0.0788(16) Uani 1 1 d . . . . .
H37 H 0.6092 -0.1140 0.6604 0.095 Uiso 1 1 calc R U . . .
C36 C 0.4211(5) -0.1614(4) 0.79091(16) 0.0584(11) Uani 1 1 d . . . . .
C45 C 0.1286(8) -0.0678(7) 0.8946(3) 0.093(2) Uani 1 1 d . . . . .
H45A H 0.1378 -0.0285 0.8669 0.112 Uiso 1 1 calc R U . . .
H45B H 0.0773 -0.0207 0.9141 0.112 Uiso 1 1 calc R U . . .
C64 C 0.2393(10) 0.0141(5) 0.5686(3) 0.094(2) Uani 1 1 d . . . . .
H64A H 0.2708 0.0317 0.5398 0.141 Uiso 1 1 calc R U . . .
H64B H 0.1794 -0.0499 0.5666 0.141 Uiso 1 1 calc R U . . .
H64C H 0.3186 -0.0015 0.5882 0.141 Uiso 1 1 calc R U . . .
C22 C -0.0573(6) 0.4551(5) 0.5692(2) 0.0721(14) Uani 1 1 d . . . . .
H22A H -0.1206 0.4400 0.5925 0.086 Uiso 1 1 calc R U . . .
H22B H -0.1128 0.4675 0.5420 0.086 Uiso 1 1 calc R U . . .
C61 C 0.0277(7) 0.5578(5) 0.5806(2) 0.0753(16) Uani 1 1 d . . . . .
H61A H 0.0908 0.5734 0.5573 0.090 Uiso 1 1 calc R U . . .
H61B H -0.0339 0.6212 0.5834 0.090 Uiso 1 1 calc R U . . .
C63 C 0.0750(8) 0.0751(5) 0.6250(2) 0.0812(17) Uani 1 1 d . . . . .
H63A H 0.1347 0.0321 0.6448 0.122 Uiso 1 1 calc R U . . .
H63B H -0.0022 0.0301 0.6143 0.122 Uiso 1 1 calc R U . . .
H63C H 0.0403 0.1384 0.6404 0.122 Uiso 1 1 calc R U . . .
C47 C 0.4232(8) 0.0674(6) 0.7082(2) 0.0836(18) Uani 1 1 d . . . . .
H47 H 0.3865 0.1385 0.7044 0.100 Uiso 1 1 calc R U . . .
C46 C 0.4441(8) 0.3168(6) 0.8129(2) 0.0859(18) Uani 1 1 d . . . . .
H46 H 0.5369 0.3337 0.8206 0.103 Uiso 1 1 calc R U . . .
As As -0.29423(9) -0.10518(7) 0.55225(2) 0.0899(2) Uani 1 1 d . . . . .
C50 C 0.6334(10) -0.0305(8) 0.8712(2) 0.109(3) Uani 1 1 d . . . . .
H50A H 0.6775 0.0401 0.8770 0.164 Uiso 1 1 calc R U . . .
H50B H 0.5473 -0.0193 0.8542 0.164 Uiso 1 1 calc R U . . .
H50C H 0.6944 -0.0768 0.8549 0.164 Uiso 1 1 calc R U . . .
C49 C 0.7329(8) -0.4119(7) 0.7042(3) 0.098(2) Uani 1 1 d . . . . .
H49 H 0.7897 -0.4441 0.6837 0.117 Uiso 1 1 calc R U . . .
C48 C -0.2130(9) 0.1954(8) 0.7964(3) 0.113(3) Uani 1 1 d . . . . .
H48 H -0.2737 0.1714 0.8175 0.135 Uiso 1 1 calc R U . . .
C51 C 0.7420(8) -0.0958(11) 0.9438(3) 0.117(3) Uani 1 1 d . . . . .
H51A H 0.7964 -0.1567 0.9334 0.176 Uiso 1 1 calc R U . . .
H51B H 0.7221 -0.1080 0.9742 0.176 Uiso 1 1 calc R U . . .
H51C H 0.7936 -0.0279 0.9413 0.176 Uiso 1 1 calc R U . . .
C41 C -0.2617(8) 0.2075(7) 0.7535(3) 0.104(3) Uani 1 1 d . . . . .
H41 H -0.3541 0.1902 0.7454 0.125 Uiso 1 1 calc R U . . .
F6 F -0.4400(6) -0.1382(8) 0.5768(2) 0.165(3) Uani 1 1 d . . . . .
F7 F -0.2830(8) -0.2362(6) 0.5302(2) 0.155(3) Uani 1 1 d . . . . .
F8 F -0.2070(8) -0.1537(8) 0.5979(2) 0.176(3) Uani 1 1 d . . . . .
F9 F -0.2965(11) 0.0205(5) 0.5756(2) 0.179(3) Uani 1 1 d . . . . .
F5 F -0.1504(12) -0.0741(8) 0.5266(4) 0.266(7) Uani 1 1 d . . . . .
F2 F 0.3100(12) -0.2573(12) 1.0858(3) 0.257(6) Uani 1 1 d . . . . .
F1 F -0.3812(17) -0.0674(14) 0.5074(2) 0.315(9) Uani 1 1 d . . . . .
As2 As 0.20547(11) -0.20087(9) 1.04855(3) 0.1085(3) Uani 1 1 d . . . . .
F4 F 0.3311(15) -0.1289(15) 1.0273(5) 0.297(8) Uani 1 1 d . . . . .
F3 F 0.238(2) -0.2910(14) 1.0121(3) 0.315(9) Uani 1 1 d . . . . .
F11 F 0.192(2) -0.1046(13) 1.0844(5) 0.326(9) Uani 1 1 d . . . . .
F10 F 0.0997(15) -0.1526(17) 1.0111(5) 0.325(9) Uani 1 1 d . . . . .
F12 F 0.0803(13) -0.259(2) 1.0703(4) 0.353(12) Uani 1 1 d . . . . .
C52 C -0.0966(11) -0.3597(13) 0.8457(5) 0.165(6) Uani 1 1 d . . . . .
H52A H -0.1245 -0.3122 0.8213 0.248 Uiso 1 1 calc R U . . .
H52B H -0.1341 -0.3315 0.8723 0.248 Uiso 1 1 calc R U . . .
H52C H -0.1316 -0.4334 0.8401 0.248 Uiso 1 1 calc R U . . .
N1 N 0.0347(4) 0.3602(4) 0.56389(12) 0.0540(8) Uani 1 1 d . . . . .
H1 H 0.0880 0.3733 0.5376 0.065 Uiso 1 1 calc R U . . .
C2 C 0.2028(5) 0.3229(4) 0.71269(13) 0.0484(8) Uani 1 1 d . . . . .
C4 C 0.024(3) -0.068(2) 0.7377(6) 0.226(10) Uani 1 1 d . . . . .
C5 C -0.087(2) -0.084(3) 0.7391(13) 0.32(2) Uani 1 1 d . . . . .
O6 O 0.052(3) -0.094(2) 0.7805(7) 0.403(15) Uani 1 1 d . . . . .
Co1 Co 0.17812(6) 0.36684(5) 0.62047(2) 0.04544(13) 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 -0.0010 0.0005 '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'
As As 0.2047 0.7853 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.1672 0.3619 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0000 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N -0.0015 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0012 0.0019 '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
O9 Co3 O2 79.42(16) . . ?
O9 Co3 N11 89.52(18) . . ?
O2 Co3 N11 167.44(18) . . ?
O9 Co3 N17 166.47(19) . . ?
O2 Co3 N17 90.85(17) . . ?
N11 Co3 N17 101.00(18) . . ?
O9 Co3 N 103.8(2) . . ?
O2 Co3 N 86.4(2) . . ?
N11 Co3 N 90.6(2) . . ?
N17 Co3 N 84.7(2) . . ?
O9 Co3 N10 83.62(17) . . ?
O2 Co3 N10 100.54(19) . . ?
N11 Co3 N10 83.9(2) . . ?
N17 Co3 N10 89.02(18) . . ?
N Co3 N10 170.76(18) . . ?
C26 N6 C38 113.6(4) . . ?
C26 N6 Co1 103.7(3) . . ?
C38 N6 Co1 117.0(3) . . ?
C26 N6 H6 107.3 . . ?
C38 N6 H6 107.3 . . ?
Co1 N6 H6 107.3 . . ?
C25 O9 Co3 111.8(3) . . ?
C59 N10 C27 114.3(5) . . ?
C59 N10 Co3 121.9(4) . . ?
C27 N10 Co3 105.0(4) . . ?
C59 N10 H10 104.6 . . ?
C27 N10 H10 104.6 . . ?
Co3 N10 H10 104.6 . . ?
C60 N11 C1E 111.9(6) . . ?
C60 N11 Co3 104.7(4) . . ?
C1E N11 Co3 116.1(4) . . ?
C60 N11 H11 107.9 . . ?
C1E N11 H11 107.9 . . ?
Co3 N11 H11 107.9 . . ?
C17 N12 C14 115.6(4) . . ?
C17 N12 Co1 105.4(3) . . ?
C14 N12 Co1 120.4(3) . . ?
C17 N12 H12 104.6 . . ?
C14 N12 H12 104.6 . . ?
Co1 N12 H12 104.6 . . ?
C2 O15 Co1 112.6(3) . . ?
C61 N2 C19 114.2(4) . . ?
C61 N2 Co1 105.2(3) . . ?
C19 N2 Co1 120.4(3) . . ?
C61 N2 H2 105.3 . . ?
C19 N2 H2 105.3 . . ?
Co1 N2 H2 105.3 . . ?
C58 C31 C20 117.6(6) . . ?
C58 C31 C29 120.0(4) . . ?
C20 C31 C29 122.4(6) . . ?
C31 C58 C1B 120.5(5) . . ?
C31 C58 C25 120.3(5) . . ?
C1B C58 C25 119.2(5) . . ?
C35 O5 Co1 113.0(3) . . ?
C13 C30 C59 119.4(5) . . ?
C13 C30 H30A 107.5 . . ?
C59 C30 H30A 107.5 . . ?
C13 C30 H30B 107.5 . . ?
C59 C30 H30B 107.5 . . ?
H30A C30 H30B 107.0 . . ?
C28 C32 C29 120.2(5) . . ?
C28 C32 C36 120.8(5) . . ?
C29 C32 C36 118.9(5) . . ?
C37 C29 C32 116.6(5) . . ?
C37 C29 C31 123.0(5) . . ?
C32 C29 C31 120.4(5) . . ?
C13 C11 H11A 109.5 . . ?
C13 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C13 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C40 110.4(4) . . ?
N1 C12 C15 111.8(5) . . ?
C40 C12 C15 109.4(5) . . ?
N1 C12 H12A 108.4 . . ?
C40 C12 H12A 108.4 . . ?
C15 C12 H12A 108.4 . . ?
N12 C14 C63 106.6(4) . . ?
N12 C14 C40 111.1(4) . . ?
C63 C14 C40 111.7(5) . . ?
N12 C14 C64 110.7(5) . . ?
C63 C14 C64 108.7(5) . . ?
C40 C14 C64 108.1(5) . . ?
C45 N17 C13 112.7(6) . . ?
C45 N17 Co3 103.8(4) . . ?
C13 N17 Co3 116.5(3) . . ?
C45 N17 H17 107.8 . . ?
C13 N17 H17 107.8 . . ?
Co3 N17 H17 107.8 . . ?
C47 C34 C37 119.3(6) . . ?
C47 C34 H34 120.3 . . ?
C37 C34 H34 120.3 . . ?
N11 C60 C27 109.9(6) . . ?
N11 C60 H60A 109.7 . . ?
C27 C60 H60A 109.7 . . ?
N11 C60 H60B 109.7 . . ?
C27 C60 H60B 109.7 . . ?
H60A C60 H60B 108.2 . . ?
C60 C27 N10 111.0(5) . . ?
C60 C27 H27A 109.4 . . ?
N10 C27 H27A 109.4 . . ?
C60 C27 H27B 109.4 . . ?
N10 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C33 C18 C1A 120.7(5) . . ?
C33 C18 C2 120.0(4) . . ?
C1A C18 C2 119.4(5) . . ?
C12 C40 C14 119.7(4) . . ?
C12 C40 H40A 107.4 . . ?
C14 C40 H40A 107.4 . . ?
C12 C40 H40B 107.4 . . ?
C14 C40 H40B 107.4 . . ?
H40A C40 H40B 106.9 . . ?
C49 C20 C31 120.8(7) . . ?
C49 C20 H20 119.6 . . ?
C31 C20 H20 119.6 . . ?
N2 C19 C43 110.8(5) . . ?
N2 C19 C62 106.7(5) . . ?
C43 C19 C62 111.4(6) . . ?
N2 C19 C42 110.7(5) . . ?
C43 C19 C42 108.6(6) . . ?
C62 C19 C42 108.6(5) . . ?
N17 C13 C30 111.5(5) . . ?
N17 C13 C11 111.3(6) . . ?
C30 C13 C11 109.9(6) . . ?
N17 C13 H13 108.0 . . ?
C30 C13 H13 108.0 . . ?
C11 C13 H13 108.0 . . ?
N6 C38 C43 111.2(5) . . ?
N6 C38 C16 110.3(5) . . ?
C43 C38 C16 108.7(6) . . ?
N6 C38 H38 108.9 . . ?
C43 C38 H38 108.9 . . ?
C16 C38 H38 108.9 . . ?
N6 C26 C17 110.6(4) . . ?
N6 C26 H26A 109.5 . . ?
C17 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
C17 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
N12 C17 C26 110.7(4) . . ?
N12 C17 H17A 109.5 . . ?
C26 C17 H17A 109.5 . . ?
N12 C17 H17B 109.5 . . ?
C26 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
C21 C23 C1A 121.9(6) . . ?
C21 C23 H23 119.0 . . ?
C1A C23 H23 119.0 . . ?
C18 C1A C23 116.7(6) . . ?
C18 C1A C1K 119.9(5) . . ?
C23 C1A C1K 123.4(5) . . ?
C1I C1B C58 120.6(7) . . ?
C1I C1B H1B 119.7 . . ?
C58 C1B H1B 119.7 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C23 C21 C46 120.0(6) . . ?
C23 C21 H21 120.0 . . ?
C46 C21 H21 120.0 . . ?
N11 C1E C57 110.9(6) . . ?
N11 C1E C56 110.9(6) . . ?
C57 C1E C56 109.9(7) . . ?
N11 C1E H1E 108.3 . . ?
C57 C1E H1E 108.3 . . ?
C56 C1E H1E 108.3 . . ?
C48 C C1K 121.4(7) . . ?
C48 C HA 119.3 . . ?
C1K C HA 119.3 . . ?
N C1F C54 107.2(7) . . ?
N C1F C57 111.3(6) . . ?
C54 C1F C57 111.9(8) . . ?
N C1F C52 110.3(9) . . ?
C54 C1F C52 109.1(8) . . ?
C57 C1F C52 107.1(9) . . ?
C19 C43 C38 119.8(5) . . ?
C19 C43 H43A 107.4 . . ?
C38 C43 H43A 107.4 . . ?
C19 C43 H43B 107.4 . . ?
C38 C43 H43B 107.4 . . ?
H43A C43 H43B 106.9 . . ?
C19 C42 H42A 109.5 . . ?
C19 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C19 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C18 C33 C46 120.1(6) . . ?
C18 C33 H33 120.0 . . ?
C46 C33 H33 120.0 . . ?
C1B C1I C49 119.5(7) . . ?
C1B C1I H1I 120.2 . . ?
C49 C1I H1I 120.2 . . ?
C1E C56 H56A 109.5 . . ?
C1E C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C1E C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C47 C28 C32 120.5(6) . . ?
C47 C28 H28 119.7 . . ?
C32 C28 H28 119.7 . . ?
N C39 C45 110.6(6) . . ?
N C39 H39A 109.5 . . ?
C45 C39 H39A 109.5 . . ?
N C39 H39B 109.5 . . ?
C45 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C1J C44 C41 119.9(7) . . ?
C1J C44 H44 120.0 . . ?
C41 C44 H44 120.0 . . ?
C19 C62 H62A 109.5 . . ?
C19 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C19 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C1F C54 H54A 109.5 . . ?
C1F C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C1F C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C44 C1J C1K 120.8(5) . . ?
C44 C1J C35 120.1(5) . . ?
C1K C1J C35 119.1(5) . . ?
C39 N C1F 114.8(7) . . ?
C39 N Co3 104.6(4) . . ?
C1F N Co3 119.7(5) . . ?
C39 N H 105.6 . . ?
C1F N H 105.6 . . ?
Co3 N H 105.6 . . ?
C1J C1K C 116.9(6) . . ?
C1J C1K C1A 121.0(4) . . ?
C C1K C1A 122.1(6) . . ?
C1E C57 C1F 119.3(7) . . ?
C1E C57 H57A 107.5 . . ?
C1F C57 H57A 107.5 . . ?
C1E C57 H57B 107.5 . . ?
C1F C57 H57B 107.5 . . ?
H57A C57 H57B 107.0 . . ?
N10 C59 C30 110.7(5) . . ?
N10 C59 C50 107.5(5) . . ?
C30 C59 C50 111.2(7) . . ?
N10 C59 C51 110.5(7) . . ?
C30 C59 C51 108.7(6) . . ?
C50 C59 C51 108.2(6) . . ?
C38 C16 H16A 109.5 . . ?
C38 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C38 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O9 C25 C36 118.7(5) . . ?
O9 C25 C58 121.9(5) . . ?
C36 C25 C58 119.5(5) . . ?
C36 O2 Co3 111.7(3) . . ?
O5 C35 C2 117.9(4) . . ?
O5 C35 C1J 122.1(4) . . ?
C2 C35 C1J 120.1(4) . . ?
C34 C37 C29 122.7(6) . . ?
C34 C37 H37 118.6 . . ?
C29 C37 H37 118.6 . . ?
O2 C36 C25 118.0(5) . . ?
O2 C36 C32 121.1(5) . . ?
C25 C36 C32 120.9(4) . . ?
N17 C45 C39 108.8(6) . . ?
N17 C45 H45A 109.9 . . ?
C39 C45 H45A 109.9 . . ?
N17 C45 H45B 109.9 . . ?
C39 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
C14 C64 H64A 109.5 . . ?
C14 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C14 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N1 C22 C61 110.2(5) . . ?
N1 C22 H22A 109.6 . . ?
C61 C22 H22A 109.6 . . ?
N1 C22 H22B 109.6 . . ?
C61 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
N2 C61 C22 109.2(5) . . ?
N2 C61 H61A 109.8 . . ?
C22 C61 H61A 109.8 . . ?
N2 C61 H61B 109.8 . . ?
C22 C61 H61B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
C14 C63 H63A 109.5 . . ?
C14 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C14 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C28 C47 C34 120.6(6) . . ?
C28 C47 H47 119.7 . . ?
C34 C47 H47 119.7 . . ?
C21 C46 C33 120.5(7) . . ?
C21 C46 H46 119.7 . . ?
C33 C46 H46 119.7 . . ?
F1 As F5 87.0(7) . . ?
F1 As F6 91.9(7) . . ?
F5 As F6 178.5(4) . . ?
F1 As F9 94.9(6) . . ?
F5 As F9 91.3(4) . . ?
F6 As F9 89.9(4) . . ?
F1 As F8 175.9(7) . . ?
F5 As F8 94.2(6) . . ?
F6 As F8 86.8(4) . . ?
F9 As F8 89.0(5) . . ?
F1 As F7 88.3(6) . . ?
F5 As F7 87.4(4) . . ?
F6 As F7 91.4(4) . . ?
F9 As F7 176.6(5) . . ?
F8 As F7 87.9(4) . . ?
C59 C50 H50A 109.5 . . ?
C59 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C59 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C20 C49 C1I 120.9(6) . . ?
C20 C49 H49 119.5 . . ?
C1I C49 H49 119.5 . . ?
C C48 C41 121.3(6) . . ?
C C48 H48 119.4 . . ?
C41 C48 H48 119.4 . . ?
C59 C51 H51A 109.5 . . ?
C59 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C59 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C41 C44 119.6(7) . . ?
C48 C41 H41 120.2 . . ?
C44 C41 H41 120.2 . . ?
F12 As2 F3 99.5(11) . . ?
F12 As2 F10 89.5(8) . . ?
F3 As2 F10 83.8(9) . . ?
F12 As2 F11 87.2(9) . . ?
F3 As2 F11 172.8(10) . . ?
F10 As2 F11 98.7(10) . . ?
F12 As2 F2 88.7(8) . . ?
F3 As2 F2 93.7(7) . . ?
F10 As2 F2 176.6(10) . . ?
F11 As2 F2 84.0(8) . . ?
F12 As2 F4 174.9(11) . . ?
F3 As2 F4 85.1(8) . . ?
F10 As2 F4 88.9(8) . . ?
F11 As2 F4 88.2(9) . . ?
F2 As2 F4 93.2(8) . . ?
C1F C52 H52A 109.5 . . ?
C1F C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C1F C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C22 N1 C12 113.6(4) . . ?
C22 N1 Co1 104.5(3) . . ?
C12 N1 Co1 115.0(3) . . ?
C22 N1 H1 107.8 . . ?
C12 N1 H1 107.8 . . ?
Co1 N1 H1 107.8 . . ?
O15 C2 C35 118.3(4) . . ?
O15 C2 C18 121.4(4) . . ?
C35 C2 C18 120.2(4) . . ?
C5 C4 O6 94(3) . . ?
C4 C5 O6 49.0(17) . . ?
C4 O6 C5 37.3(14) . . ?
O5 Co1 O15 78.00(12) . . ?
O5 Co1 N6 166.69(15) . . ?
O15 Co1 N6 90.24(14) . . ?
O5 Co1 N1 89.98(14) . . ?
O15 Co1 N1 166.63(14) . . ?
N6 Co1 N1 102.30(15) . . ?
O5 Co1 N12 102.23(16) . . ?
O15 Co1 N12 87.01(14) . . ?
N6 Co1 N12 83.13(16) . . ?
N1 Co1 N12 89.88(16) . . ?
O5 Co1 N2 87.08(16) . . ?
O15 Co1 N2 101.99(15) . . ?
N6 Co1 N2 89.32(17) . . ?
N1 Co1 N2 83.00(16) . . ?
N12 Co1 N2 168.31(16) . . ?
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
Co3 O9 2.049(4) . ?
Co3 O2 2.066(4) . ?
Co3 N11 2.109(5) . ?
Co3 N17 2.124(5) . ?
Co3 N 2.130(5) . ?
Co3 N10 2.144(5) . ?
N6 C26 1.473(7) . ?
N6 C38 1.494(7) . ?
N6 Co1 2.134(4) . ?
N6 H6 0.9800 . ?
O9 C25 1.286(6) . ?
N10 C59 1.481(9) . ?
N10 C27 1.486(8) . ?
N10 H10 0.9800 . ?
N11 C60 1.465(9) . ?
N11 C1E 1.494(9) . ?
N11 H11 0.9800 . ?
N12 C17 1.464(7) . ?
N12 C14 1.504(7) . ?
N12 Co1 2.179(4) . ?
N12 H12 0.9800 . ?
O15 C2 1.280(5) . ?
O15 Co1 2.093(3) . ?
N2 C61 1.483(7) . ?
N2 C19 1.498(7) . ?
N2 Co1 2.180(4) . ?
N2 H2 0.9800 . ?
C31 C58 1.392(8) . ?
C31 C20 1.408(8) . ?
C31 C29 1.456(8) . ?
C58 C1B 1.402(8) . ?
C58 C25 1.455(7) . ?
O5 C35 1.286(6) . ?
O5 Co1 2.081(3) . ?
C30 C13 1.504(10) . ?
C30 C59 1.516(10) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C32 C28 1.398(8) . ?
C32 C29 1.415(7) . ?
C32 C36 1.445(7) . ?
C29 C37 1.393(8) . ?
C11 C13 1.545(9) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 N1 1.491(7) . ?
C12 C40 1.521(9) . ?
C12 C15 1.532(8) . ?
C12 H12A 0.9800 . ?
C14 C63 1.516(8) . ?
C14 C40 1.537(8) . ?
C14 C64 1.549(9) . ?
N17 C45 1.471(9) . ?
N17 C13 1.487(8) . ?
N17 H17 0.9800 . ?
C34 C47 1.371(10) . ?
C34 C37 1.381(10) . ?
C34 H34 0.9300 . ?
C60 C27 1.480(11) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C18 C33 1.379(8) . ?
C18 C1A 1.395(7) . ?
C18 C2 1.460(6) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C20 C49 1.363(12) . ?
C20 H20 0.9300 . ?
C19 C43 1.513(9) . ?
C19 C62 1.534(8) . ?
C19 C42 1.541(9) . ?
C13 H13 0.9800 . ?
C38 C43 1.525(10) . ?
C38 C16 1.537(8) . ?
C38 H38 0.9800 . ?
C26 C17 1.482(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C23 C21 1.354(11) . ?
C23 C1A 1.416(8) . ?
C23 H23 0.9300 . ?
C1A C1K 1.458(9) . ?
C1B C1I 1.354(10) . ?
C1B H1B 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C21 C46 1.356(11) . ?
C21 H21 0.9300 . ?
C1E C57 1.503(13) . ?
C1E C56 1.534(10) . ?
C1E H1E 0.9800 . ?
C C48 1.340(12) . ?
C C1K 1.424(7) . ?
C HA 0.9300 . ?
C1F N 1.498(11) . ?
C1F C54 1.509(12) . ?
C1F C57 1.520(12) . ?
C1F C52 1.588(14) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C33 C46 1.379(8) . ?
C33 H33 0.9300 . ?
C1I C49 1.389(12) . ?
C1I H1I 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C28 C47 1.365(9) . ?
C28 H28 0.9300 . ?
C39 N 1.477(9) . ?
C39 C45 1.509(12) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C44 C1J 1.376(8) . ?
C44 C41 1.397(9) . ?
C44 H44 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C1J C1K 1.406(8) . ?
C1J C35 1.442(6) . ?
N H 0.9800 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C59 C50 1.552(9) . ?
C59 C51 1.552(11) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C25 C36 1.410(7) . ?
O2 C36 1.286(6) . ?
C35 C2 1.417(7) . ?
C37 H37 0.9300 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C22 N1 1.455(7) . ?
C22 C61 1.510(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C47 H47 0.9300 . ?
C46 H46 0.9300 . ?
As F1 1.624(8) . ?
As F5 1.657(6) . ?
As F6 1.661(5) . ?
As F9 1.669(6) . ?
As F8 1.685(7) . ?
As F7 1.717(6) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C49 H49 0.9300 . ?
C48 C41 1.369(13) . ?
C48 H48 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C41 H41 0.9300 . ?
F2 As2 1.622(8) . ?
As2 F12 1.562(10) . ?
As2 F3 1.590(10) . ?
As2 F10 1.594(11) . ?
As2 F11 1.598(12) . ?
As2 F4 1.639(10) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
N1 Co1 2.145(4) . ?
N1 H1 0.9800 . ?
C4 C5 1.08(3) . ?
C4 O6 1.35(2) . ?
C5 O6 1.78(3) . ?
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
C20 C31 C58 C1B -0.8(8) . . . . ?
C29 C31 C58 C1B -179.2(5) . . . . ?
C20 C31 C58 C25 179.1(5) . . . . ?
C29 C31 C58 C25 0.6(7) . . . . ?
C28 C32 C29 C37 -2.2(8) . . . . ?
C36 C32 C29 C37 179.3(5) . . . . ?
C28 C32 C29 C31 178.3(5) . . . . ?
C36 C32 C29 C31 -0.2(7) . . . . ?
C58 C31 C29 C37 -179.0(6) . . . . ?
C20 C31 C29 C37 2.7(9) . . . . ?
C58 C31 C29 C32 0.5(7) . . . . ?
C20 C31 C29 C32 -177.9(5) . . . . ?
C17 N12 C14 C63 158.1(5) . . . . ?
Co1 N12 C14 C63 -73.5(5) . . . . ?
C17 N12 C14 C40 -80.1(6) . . . . ?
Co1 N12 C14 C40 48.4(5) . . . . ?
C17 N12 C14 C64 40.0(6) . . . . ?
Co1 N12 C14 C64 168.5(4) . . . . ?
C1E N11 C60 C27 173.0(5) . . . . ?
Co3 N11 C60 C27 46.3(6) . . . . ?
N11 C60 C27 N10 -57.6(7) . . . . ?
C59 N10 C27 C60 171.8(6) . . . . ?
Co3 N10 C27 C60 35.6(6) . . . . ?
N1 C12 C40 C14 73.5(6) . . . . ?
C15 C12 C40 C14 -163.0(5) . . . . ?
N12 C14 C40 C12 -63.2(7) . . . . ?
C63 C14 C40 C12 55.6(7) . . . . ?
C64 C14 C40 C12 175.2(5) . . . . ?
C58 C31 C20 C49 0.8(10) . . . . ?
C29 C31 C20 C49 179.2(6) . . . . ?
C61 N2 C19 C43 -75.3(6) . . . . ?
Co1 N2 C19 C43 51.3(6) . . . . ?
C61 N2 C19 C62 163.2(5) . . . . ?
Co1 N2 C19 C62 -70.2(6) . . . . ?
C61 N2 C19 C42 45.2(7) . . . . ?
Co1 N2 C19 C42 171.8(5) . . . . ?
C45 N17 C13 C30 178.8(5) . . . . ?
Co3 N17 C13 C30 -61.4(5) . . . . ?
C45 N17 C13 C11 55.6(7) . . . . ?
Co3 N17 C13 C11 175.4(4) . . . . ?
C59 C30 C13 N17 71.1(7) . . . . ?
C59 C30 C13 C11 -165.0(6) . . . . ?
C26 N6 C38 C43 178.8(4) . . . . ?
Co1 N6 C38 C43 -60.3(5) . . . . ?
C26 N6 C38 C16 58.1(7) . . . . ?
Co1 N6 C38 C16 179.0(6) . . . . ?
C38 N6 C26 C17 175.6(4) . . . . ?
Co1 N6 C26 C17 47.5(5) . . . . ?
C14 N12 C17 C26 171.6(4) . . . . ?
Co1 N12 C17 C26 36.0(5) . . . . ?
N6 C26 C17 N12 -59.3(6) . . . . ?
C33 C18 C1A C23 -2.0(8) . . . . ?
C2 C18 C1A C23 177.9(5) . . . . ?
C33 C18 C1A C1K 178.2(5) . . . . ?
C2 C18 C1A C1K -1.8(7) . . . . ?
C21 C23 C1A C18 0.2(10) . . . . ?
C21 C23 C1A C1K 180.0(7) . . . . ?
C31 C58 C1B C1I 1.0(9) . . . . ?
C25 C58 C1B C1I -178.8(6) . . . . ?
C1A C23 C21 C46 2.7(12) . . . . ?
C60 N11 C1E C57 178.6(5) . . . . ?
Co3 N11 C1E C57 -61.2(6) . . . . ?
C60 N11 C1E C56 56.2(8) . . . . ?
Co3 N11 C1E C56 176.4(6) . . . . ?
N2 C19 C43 C38 -64.9(7) . . . . ?
C62 C19 C43 C38 53.8(7) . . . . ?
C42 C19 C43 C38 173.3(6) . . . . ?
N6 C38 C43 C19 71.0(7) . . . . ?
C16 C38 C43 C19 -167.3(6) . . . . ?
C1A C18 C33 C46 0.9(9) . . . . ?
C2 C18 C33 C46 -179.0(5) . . . . ?
C58 C1B C1I C49 -1.2(11) . . . . ?
C29 C32 C28 C47 2.0(9) . . . . ?
C36 C32 C28 C47 -179.5(6) . . . . ?
C41 C44 C1J C1K 0.8(9) . . . . ?
C41 C44 C1J C35 179.5(6) . . . . ?
C45 C39 N C1F 171.5(6) . . . . ?
C45 C39 N Co3 38.4(7) . . . . ?
C54 C1F N C39 162.5(7) . . . . ?
C57 C1F N C39 -74.9(9) . . . . ?
C52 C1F N C39 43.8(10) . . . . ?
C54 C1F N Co3 -71.9(7) . . . . ?
C57 C1F N Co3 50.7(9) . . . . ?
C52 C1F N Co3 169.4(6) . . . . ?
C44 C1J C1K C -1.9(8) . . . . ?
C35 C1J C1K C 179.4(6) . . . . ?
C44 C1J C1K C1A 176.6(5) . . . . ?
C35 C1J C1K C1A -2.1(8) . . . . ?
C48 C C1K C1J 1.4(12) . . . . ?
C48 C C1K C1A -177.1(8) . . . . ?
C18 C1A C1K C1J 0.6(8) . . . . ?
C23 C1A C1K C1J -179.2(6) . . . . ?
C18 C1A C1K C 179.0(6) . . . . ?
C23 C1A C1K C -0.8(10) . . . . ?
N11 C1E C57 C1F 71.3(8) . . . . ?
C56 C1E C57 C1F -165.8(7) . . . . ?
N C1F C57 C1E -64.6(10) . . . . ?
C54 C1F C57 C1E 55.3(10) . . . . ?
C52 C1F C57 C1E 174.8(8) . . . . ?
C27 N10 C59 C30 -78.0(7) . . . . ?
Co3 N10 C59 C30 50.1(6) . . . . ?
C27 N10 C59 C50 160.4(6) . . . . ?
Co3 N10 C59 C50 -71.5(6) . . . . ?
C27 N10 C59 C51 42.5(7) . . . . ?
Co3 N10 C59 C51 170.6(4) . . . . ?
C13 C30 C59 N10 -63.1(8) . . . . ?
C13 C30 C59 C50 56.4(8) . . . . ?
C13 C30 C59 C51 175.4(7) . . . . ?
Co3 O9 C25 C36 -6.8(6) . . . . ?
Co3 O9 C25 C58 171.8(4) . . . . ?
C31 C58 C25 O9 179.3(5) . . . . ?
C1B C58 C25 O9 -0.8(8) . . . . ?
C31 C58 C25 C36 -2.1(7) . . . . ?
C1B C58 C25 C36 177.8(5) . . . . ?
Co1 O5 C35 C2 5.0(5) . . . . ?
Co1 O5 C35 C1J -173.6(3) . . . . ?
C44 C1J C35 O5 4.8(7) . . . . ?
C1K C1J C35 O5 -176.5(4) . . . . ?
C44 C1J C35 C2 -173.8(5) . . . . ?
C1K C1J C35 C2 4.9(7) . . . . ?
C47 C34 C37 C29 -0.7(12) . . . . ?
C32 C29 C37 C34 1.6(10) . . . . ?
C31 C29 C37 C34 -179.0(6) . . . . ?
Co3 O2 C36 C25 3.6(6) . . . . ?
Co3 O2 C36 C32 -175.2(4) . . . . ?
O9 C25 C36 O2 2.2(7) . . . . ?
C58 C25 C36 O2 -176.5(5) . . . . ?
O9 C25 C36 C32 -178.9(5) . . . . ?
C58 C25 C36 C32 2.4(7) . . . . ?
C28 C32 C36 O2 -0.9(8) . . . . ?
C29 C32 C36 O2 177.5(5) . . . . ?
C28 C32 C36 C25 -179.8(5) . . . . ?
C29 C32 C36 C25 -1.3(7) . . . . ?
C13 N17 C45 C39 173.4(5) . . . . ?
Co3 N17 C45 C39 46.5(6) . . . . ?
N C39 C45 N17 -60.3(8) . . . . ?
C19 N2 C61 C22 172.9(5) . . . . ?
Co1 N2 C61 C22 38.8(6) . . . . ?
N1 C22 C61 N2 -61.0(7) . . . . ?
C32 C28 C47 C34 -1.1(11) . . . . ?
C37 C34 C47 C28 0.4(12) . . . . ?
C23 C21 C46 C33 -3.8(12) . . . . ?
C18 C33 C46 C21 2.0(11) . . . . ?
C31 C20 C49 C1I -1.0(12) . . . . ?
C1B C1I C49 C20 1.2(13) . . . . ?
C1K C C48 C41 0.3(15) . . . . ?
C C48 C41 C44 -1.4(15) . . . . ?
C1J C44 C41 C48 0.9(12) . . . . ?
C61 C22 N1 C12 173.4(5) . . . . ?
C61 C22 N1 Co1 47.3(5) . . . . ?
C40 C12 N1 C22 175.4(4) . . . . ?
C15 C12 N1 C22 53.3(7) . . . . ?
C40 C12 N1 Co1 -64.3(5) . . . . ?
C15 C12 N1 Co1 173.7(4) . . . . ?
Co1 O15 C2 C35 1.6(5) . . . . ?
Co1 O15 C2 C18 -178.1(3) . . . . ?
O5 C35 C2 O15 -4.6(6) . . . . ?
C1J C35 C2 O15 174.0(4) . . . . ?
O5 C35 C2 C18 175.1(4) . . . . ?
C1J C35 C2 C18 -6.3(6) . . . . ?
C33 C18 C2 O15 4.3(7) . . . . ?
C1A C18 C2 O15 -175.6(4) . . . . ?
C33 C18 C2 C35 -175.4(5) . . . . ?
C1A C18 C2 C35 4.7(7) . . . . ?
