#------------------------------------------------------------------------------
#$Date: 2024-09-06 03:55:23 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294578 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/66/7716660.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_7716660
loop_
_publ_author_name
'Zou, Minzhu'
'Kuruppu, Sewwandi'
'Emge, Thomas J.'
'Waldie, Kate M.'
_publ_section_title
;
 Metal- versus ligand-centered reactivity of a
 cobalt-phenylenediamide complex with electrophiles.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13174
_journal_page_last               13183
_journal_paper_doi               10.1039/d4dt01655f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C37 H63 Co F6 N4 O8 S2'
_chemical_formula_weight         928.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-10 deposited with the CCDC.	2024-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.217(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.3154(7)
_cell_length_b                   10.2609(3)
_cell_length_c                   15.6925(7)
_cell_measurement_reflns_used    9145
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.0440
_cell_measurement_theta_min      2.9620
_cell_volume                     2058.73(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.86a (Rigaku OD, 2023)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19120
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.066
_diffrn_reflns_theta_min         4.309
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.937
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.42.86a (Rigaku Oxford Diffraction, 2023) 
Numerical absorption correction based on gaussian integration over 
a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         3783
_refine_ls_number_restraints     1402
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0907
_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)+(0.1000P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2310
_refine_ls_wR_factor_ref         0.2429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2914
_reflns_number_total             3783
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01655f2.cif
_cod_data_source_block           MZ-7-80_OEt_faces4_a
_cod_depositor_comments
'Adding full bibliography for 7716656--7716662.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7716660
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.360
_shelx_estimated_absorpt_t_max   0.724
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.500000 0.62703(9) 0.250000 0.0652(4) Uani 1 2 d DS TU P A .
N1 N 0.5872(4) 0.7630(4) 0.3045(3) 0.0601(10) Uani 1 1 d . U . . .
C1 C 0.5487(4) 0.8875(4) 0.2796(3) 0.0554(12) Uani 1 1 d . U . . .
C2 C 0.6001(5) 1.0051(4) 0.3100(4) 0.0642(13) Uani 1 1 d . U . . .
H2A H 0.667796 1.005509 0.350979 0.077 Uiso 1 1 calc R U . . .
C3 C 0.5499(5) 1.1187(5) 0.2792(4) 0.0735(16) Uani 1 1 d . U . . .
H3 H 0.583854 1.199388 0.297991 0.088 Uiso 1 1 calc R U . . .
O1A O 0.7104(9) 0.7303(12) 0.4566(6) 0.0727(18) Uani 0.473(8) 1 d D U P A 1
C4A C 0.6931(13) 0.750(4) 0.3723(9) 0.0551(17) Uani 0.473(8) 1 d D U P A 1
C5A C 0.6250(12) 0.736(2) 0.5007(9) 0.093(4) Uani 0.473(8) 1 d D U P A 1
H5AA H 0.571250 0.799291 0.468856 0.111 Uiso 0.473(8) 1 calc R U P A 1
H5AB H 0.591430 0.649584 0.497358 0.111 Uiso 0.473(8) 1 calc R U P A 1
C6A C 0.660(2) 0.772(2) 0.5844(11) 0.113(6) Uani 0.473(8) 1 d D U P A 1
H6AA H 0.602437 0.774531 0.611370 0.136 Uiso 0.473(8) 1 calc R U P A 1
H6AB H 0.712766 0.708443 0.616253 0.136 Uiso 0.473(8) 1 calc R U P A 1
H6AC H 0.692601 0.858040 0.587772 0.136 Uiso 0.473(8) 1 calc R U P A 1
N2A N 0.7727(10) 0.7547(14) 0.3410(10) 0.058(2) Uani 0.473(8) 1 d D U P A 1
H2AA H 0.757576 0.761184 0.282869 0.069 Uiso 0.473(8) 1 calc R U P A 1
C7A C 0.8876(11) 0.7508(16) 0.3888(9) 0.074(3) Uani 0.473(8) 1 d D U P A 1
C8A C 0.913(2) 0.862(2) 0.4571(17) 0.108(7) Uani 0.473(8) 1 d D U P A 1
H8AA H 0.876927 0.847804 0.502586 0.162 Uiso 0.473(8) 1 calc R U P A 1
H8AB H 0.989001 0.864988 0.485148 0.162 Uiso 0.473(8) 1 calc R U P A 1
H8AC H 0.890629 0.945498 0.427126 0.162 Uiso 0.473(8) 1 calc R U P A 1
C9A C 0.9388(11) 0.765(2) 0.3187(10) 0.111(6) Uani 0.473(8) 1 d D U P A 1
H9AA H 1.014812 0.763345 0.344530 0.133 Uiso 0.473(8) 1 calc R U P A 1
H9AB H 0.917851 0.692978 0.276364 0.133 Uiso 0.473(8) 1 calc R U P A 1
H9AC H 0.918143 0.847950 0.287914 0.133 Uiso 0.473(8) 1 calc R U P A 1
C10A C 0.9107(14) 0.6200(16) 0.4367(13) 0.105(5) Uani 0.473(8) 1 d D U P A 1
H10A H 0.874484 0.615562 0.483056 0.157 Uiso 0.473(8) 1 calc R U P A 1
H10B H 0.886119 0.549195 0.394014 0.157 Uiso 0.473(8) 1 calc R U P A 1
H10C H 0.986183 0.611312 0.463592 0.157 Uiso 0.473(8) 1 calc R U P A 1
O1B O 0.6809(8) 0.7864(10) 0.4410(6) 0.0727(18) Uani 0.527(8) 1 d D U P A 2
C4B C 0.6743(12) 0.752(4) 0.3602(8) 0.0551(17) Uani 0.527(8) 1 d D U P A 2
C5B C 0.5863(10) 0.8064(16) 0.4698(7) 0.079(3) Uani 0.527(8) 1 d D U P A 2
H5BA H 0.553811 0.889977 0.444913 0.095 Uiso 0.527(8) 1 calc R U P A 2
H5BB H 0.535977 0.736010 0.444534 0.095 Uiso 0.527(8) 1 calc R U P A 2
C6B C 0.6013(13) 0.808(2) 0.5528(10) 0.117(6) Uani 0.527(8) 1 d D U P A 2
H6BA H 0.534513 0.822108 0.566276 0.141 Uiso 0.527(8) 1 calc R U P A 2
H6BB H 0.631598 0.725152 0.578147 0.141 Uiso 0.527(8) 1 calc R U P A 2
H6BC H 0.649465 0.879406 0.578527 0.141 Uiso 0.527(8) 1 calc R U P A 2
N2B N 0.7579(9) 0.7145(12) 0.3421(9) 0.058(2) Uani 0.527(8) 1 d D U P A 2
H2B H 0.752019 0.697327 0.285934 0.069 Uiso 0.527(8) 1 calc R U P A 2
C7B C 0.8648(10) 0.6959(14) 0.4057(8) 0.074(3) Uani 0.527(8) 1 d D U P A 2
C8B C 0.9032(18) 0.829(2) 0.4469(17) 0.104(6) Uani 0.527(8) 1 d D U P A 2
H8BA H 0.856097 0.860303 0.480515 0.157 Uiso 0.527(8) 1 calc R U P A 2
H8BB H 0.973996 0.819661 0.486853 0.157 Uiso 0.527(8) 1 calc R U P A 2
H8BC H 0.903940 0.890988 0.399776 0.157 Uiso 0.527(8) 1 calc R U P A 2
C9B C 0.9285(12) 0.6400(19) 0.3546(11) 0.118(5) Uani 0.527(8) 1 d D U P A 2
H9BA H 0.999483 0.625783 0.393046 0.141 Uiso 0.527(8) 1 calc R U P A 2
H9BB H 0.898393 0.556616 0.329456 0.141 Uiso 0.527(8) 1 calc R U P A 2
H9BC H 0.931008 0.699660 0.306434 0.141 Uiso 0.527(8) 1 calc R U P A 2
C10B C 0.8567(14) 0.5982(17) 0.4764(10) 0.116(5) Uani 0.527(8) 1 d D U P A 2
H10D H 0.813444 0.634877 0.511823 0.174 Uiso 0.527(8) 1 calc R U P A 2
H10E H 0.824595 0.517568 0.447879 0.174 Uiso 0.527(8) 1 calc R U P A 2
H10F H 0.926732 0.579212 0.515098 0.174 Uiso 0.527(8) 1 calc R U P A 2
C11A C 0.5185(12) 0.4687(7) 0.1751(8) 0.066(4) Uani 0.5 1 d DG U P . .
H11A H 0.541848 0.470601 0.123150 0.080 Uiso 0.5 1 calc R U P A .
C12A C 0.4129(9) 0.4754(7) 0.1777(5) 0.060(3) Uani 0.5 1 d DG U P A .
H12A H 0.353190 0.482524 0.127890 0.072 Uiso 0.5 1 calc R U P . .
C13A C 0.4123(7) 0.4695(7) 0.2680(8) 0.051(3) Uani 0.5 1 d DG U P A .
H13A H 0.352051 0.472042 0.289128 0.062 Uiso 0.5 1 calc R U P . .
C14A C 0.5175(10) 0.4592(7) 0.3211(5) 0.058(3) Uani 0.5 1 d DG U P A .
H14A H 0.540004 0.453641 0.384039 0.070 Uiso 0.5 1 calc R U P . .
C15A C 0.5832(5) 0.4587(7) 0.2637(11) 0.072(4) Uani 0.5 1 d DG U P A .
H15A H 0.657306 0.452750 0.281458 0.086 Uiso 0.5 1 calc R U P . .
S1A S 0.7209(7) 0.3465(8) 0.5776(6) 0.0789(12) Uani 0.520(7) 1 d D U P B 1
O2A O 0.6210(12) 0.396(2) 0.5358(11) 0.098(5) Uani 0.520(7) 1 d D U P B 1
O3A O 0.8033(9) 0.3681(11) 0.5352(7) 0.124(4) Uani 0.520(7) 1 d D U P B 1
O4A O 0.7504(10) 0.3701(9) 0.6692(5) 0.099(3) Uani 0.520(7) 1 d D U P B 1
C16A C 0.7076(11) 0.1713(14) 0.5726(9) 0.093(3) Uani 0.520(7) 1 d D U P B 1
F1A F 0.7914(13) 0.1152(12) 0.6167(14) 0.198(6) Uani 0.520(7) 1 d D U P B 1
F2A F 0.6394(8) 0.1245(9) 0.6091(6) 0.123(3) Uani 0.520(7) 1 d D U P B 1
F3A F 0.6706(16) 0.1453(19) 0.4872(11) 0.166(7) Uani 0.520(7) 1 d D U P B 1
S1B S 0.7164(8) 0.3227(9) 0.5905(6) 0.0789(12) Uani 0.480(7) 1 d D U P B 2
O2B O 0.6341(14) 0.366(2) 0.5195(12) 0.129(8) Uani 0.480(7) 1 d D U P B 2
O3B O 0.8049(9) 0.4078(11) 0.6297(7) 0.105(4) Uani 0.480(7) 1 d D U P B 2
O4B O 0.6848(7) 0.2489(10) 0.6552(5) 0.085(3) Uani 0.480(7) 1 d D U P B 2
C16B C 0.7719(13) 0.2020(17) 0.5331(10) 0.110(4) Uani 0.480(7) 1 d D U P B 2
F1B F 0.8488(11) 0.1455(14) 0.5876(8) 0.138(4) Uani 0.480(7) 1 d D U P B 2
F2B F 0.7167(15) 0.0980(18) 0.5076(13) 0.151(6) Uani 0.480(7) 1 d D U P B 2
F3B F 0.7954(10) 0.2611(13) 0.4669(7) 0.158(5) Uani 0.480(7) 1 d D U P B 2
C21 C 1.163(3) 0.650(6) 0.807(3) 0.084(3) Uani 0.182(9) 1 d D U P C 1
H21A H 1.214778 0.605071 0.782842 0.101 Uiso 0.182(9) 1 calc R U P C 1
H21B H 1.198409 0.718013 0.848017 0.101 Uiso 0.182(9) 1 calc R U P C 1
H21C H 1.131301 0.586677 0.838091 0.101 Uiso 0.182(9) 1 calc R U P C 1
C22 C 1.085(4) 0.706(6) 0.736(3) 0.131(4) Uani 0.182(9) 1 d D U P C 1
H22A H 1.121135 0.765227 0.704294 0.157 Uiso 0.182(9) 1 calc R U P C 1
H22B H 1.054564 0.634943 0.694448 0.157 Uiso 0.182(9) 1 calc R U P C 1
C23 C 1.000000 0.777(4) 0.750000 0.124(6) Uani 0.364(17) 2 d DS TU P C 1
H23A H 0.957073 0.713329 0.771489 0.148 Uiso 0.182(9) 1 calc R U P C 1
H23B H 1.030398 0.836437 0.800513 0.148 Uiso 0.182(9) 1 calc R U P C 1
C24 C 0.929(4) 0.853(6) 0.687(2) 0.103(8) Uani 0.182(9) 1 d D U P C 1
H24A H 0.894010 0.792766 0.638202 0.123 Uiso 0.182(9) 1 calc R U P C 1
H24B H 0.972106 0.912578 0.661285 0.123 Uiso 0.182(9) 1 calc R U P C 1
C25 C 0.850(4) 0.930(6) 0.704(3) 0.104(13) Uani 0.182(9) 1 d D U P C 1
H25A H 0.810225 0.974379 0.649815 0.125 Uiso 0.182(9) 1 calc R U P C 1
H25B H 0.802294 0.874849 0.726185 0.125 Uiso 0.182(9) 1 calc R U P C 1
H25C H 0.881125 0.995788 0.749485 0.125 Uiso 0.182(9) 1 calc R U P C 1
C31 C 1.1661(8) 0.7610(11) 0.6322(6) 0.044(2) Uani 0.449(6) 1 d D U P D 2
H31A H 1.198924 0.846067 0.630602 0.053 Uiso 0.449(6) 1 calc R U P D 2
H31B H 1.206369 0.693471 0.612179 0.053 Uiso 0.449(6) 1 calc R U P D 2
H31C H 1.094459 0.762392 0.593111 0.053 Uiso 0.449(6) 1 calc R U P D 2
C32 C 1.1642(17) 0.735(2) 0.7165(11) 0.115(5) Uani 0.449(6) 1 d D U P D 2
H32A H 1.130873 0.817644 0.725814 0.138 Uiso 0.449(6) 1 calc R U P D 2
H32B H 1.239500 0.750746 0.744323 0.138 Uiso 0.449(6) 1 calc R U P D 2
C33 C 1.1455(14) 0.667(2) 0.7912(12) 0.084(3) Uani 0.449(6) 1 d D U P D 2
H33A H 1.181569 0.582167 0.798047 0.101 Uiso 0.449(6) 1 calc R U P D 2
H33B H 1.176678 0.718799 0.845627 0.101 Uiso 0.449(6) 1 calc R U P D 2
C34 C 1.0372(18) 0.646(3) 0.7839(15) 0.115(4) Uani 0.449(6) 1 d D U P D 2
H34A H 1.010536 0.724681 0.807123 0.138 Uiso 0.449(6) 1 calc R U P D 2
H34B H 1.032706 0.572980 0.823819 0.138 Uiso 0.449(6) 1 calc R U P D 2
C35 C 0.966(2) 0.617(3) 0.6959(19) 0.115(4) Uani 0.449(6) 1 d D U P D 2
H35A H 0.894635 0.605148 0.701104 0.138 Uiso 0.449(6) 1 calc R U P D 2
H35B H 0.966223 0.690134 0.655538 0.138 Uiso 0.449(6) 1 calc R U P D 2
H35C H 0.988504 0.537672 0.672318 0.138 Uiso 0.449(6) 1 calc R U P D 2
C41 C 1.1608(10) 0.7174(14) 0.6671(9) 0.044(2) Uani 0.369(7) 1 d D U P E 3
H41A H 1.220491 0.674162 0.708339 0.053 Uiso 0.369(7) 1 calc R U P E 3
H41B H 1.117506 0.652376 0.627750 0.053 Uiso 0.369(7) 1 calc R U P E 3
H41C H 1.186230 0.781331 0.631588 0.053 Uiso 0.369(7) 1 calc R U P E 3
C42 C 1.1020(18) 0.780(3) 0.7144(17) 0.127(5) Uani 0.369(7) 1 d D U P E 3
H42A H 1.152858 0.837277 0.755681 0.152 Uiso 0.369(7) 1 calc R U P E 3
H42B H 1.085204 0.710331 0.751902 0.152 Uiso 0.369(7) 1 calc R U P E 3
C43 C 1.0108(16) 0.855(3) 0.6893(18) 0.131(4) Uani 0.369(7) 1 d D U P E 3
H43A H 1.033617 0.942316 0.713177 0.157 Uiso 0.369(7) 1 calc R U P E 3
H43B H 0.996263 0.862641 0.624076 0.157 Uiso 0.369(7) 1 calc R U P E 3
C44 C 0.9127(17) 0.840(2) 0.7024(16) 0.102(6) Uani 0.369(7) 1 d D U P E 3
H44A H 0.919339 0.764821 0.742865 0.122 Uiso 0.369(7) 1 calc R U P E 3
H44B H 0.866990 0.810845 0.644394 0.122 Uiso 0.369(7) 1 calc R U P E 3
C45 C 0.852(2) 0.932(2) 0.7335(13) 0.081(6) Uani 0.369(7) 1 d D U P E 3
H45A H 0.785974 0.892038 0.735333 0.097 Uiso 0.369(7) 1 calc R U P E 3
H45B H 0.890692 0.960869 0.793239 0.097 Uiso 0.369(7) 1 calc R U P E 3
H45C H 0.837656 1.007498 0.693475 0.097 Uiso 0.369(7) 1 calc R U P E 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
N1 Co1 N1 83.0(3) . 2_655 ?
N1 Co1 C14A 148.1(4) . 2_655 ?
N1 Co1 C14A 114.9(3) 2_655 2_655 ?
N1 Co1 C14A 114.9(3) . . ?
N1 Co1 C14A 148.1(4) 2_655 . ?
C14A Co1 C14A 63.9(4) 2_655 . ?
N1 Co1 C15A 159.6(3) . 2_655 ?
N1 Co1 C15A 109.7(2) 2_655 2_655 ?
C14A Co1 C15A 40.95(13) 2_655 2_655 ?
C14A Co1 C15A 46.5(5) . 2_655 ?
N1 Co1 C15A 109.7(3) . . ?
N1 Co1 C15A 159.6(5) 2_655 . ?
C14A Co1 C15A 46.5(7) 2_655 . ?
C14A Co1 C15A 40.95(9) . . ?
C15A Co1 C15A 63.4(3) 2_655 . ?
N1 Co1 C13A 146.0(3) . . ?
N1 Co1 C13A 110.2(3) 2_655 . ?
C14A Co1 C13A 55.1(4) 2_655 . ?
C14A Co1 C13A 40.64(10) . . ?
C15A Co1 C13A 14.9(5) 2_655 . ?
C15A Co1 C13A 68.36(12) . . ?
N1 Co1 C13A 110.2(3) . 2_655 ?
N1 Co1 C13A 146.0(5) 2_655 2_655 ?
C14A Co1 C13A 40.64(16) 2_655 2_655 ?
C14A Co1 C13A 55.1(7) . 2_655 ?
C15A Co1 C13A 68.36(14) 2_655 2_655 ?
C15A Co1 C13A 14.9(9) . 2_655 ?
C13A Co1 C13A 76.6(3) . 2_655 ?
N1 Co1 C11A 133.9(4) . . ?
N1 Co1 C11A 119.2(5) 2_655 . ?
C14A Co1 C11A 14.3(7) 2_655 . ?
C14A Co1 C11A 68.36(12) . . ?
C15A Co1 C11A 54.4(5) 2_655 . ?
C15A Co1 C11A 40.62(10) . . ?
C13A Co1 C11A 67.81(12) . . ?
C13A Co1 C11A 30.7(10) 2_655 . ?
N1 Co1 C11A 119.2(5) . 2_655 ?
N1 Co1 C11A 133.9(4) 2_655 2_655 ?
C14A Co1 C11A 68.4(3) 2_655 2_655 ?
C14A Co1 C11A 14.3(4) . 2_655 ?
C15A Co1 C11A 40.6(6) 2_655 2_655 ?
C15A Co1 C11A 54.4(4) . 2_655 ?
C13A Co1 C11A 30.7(4) . 2_655 ?
C13A Co1 C11A 67.8(4) 2_655 2_655 ?
C11A Co1 C11A 75.9(5) . 2_655 ?
N1 Co1 C12A 173.0(4) . . ?
N1 Co1 C12A 97.4(3) 2_655 . ?
C14A Co1 C12A 26.3(7) 2_655 . ?
C14A Co1 C12A 68.02(12) . . ?
C15A Co1 C12A 25.9(5) 2_655 . ?
C15A Co1 C12A 68.01(12) . . ?
C13A Co1 C12A 40.15(9) . . ?
C13A Co1 C12A 65.7(7) 2_655 . ?
C11A Co1 C12A 40.14(9) . . ?
C11A Co1 C12A 65.4(4) 2_655 . ?
N1 Co1 C12A 97.4(2) . 2_655 ?
N1 Co1 C12A 173.0(5) 2_655 2_655 ?
C14A Co1 C12A 68.02(18) 2_655 2_655 ?
C14A Co1 C12A 26.3(8) . 2_655 ?
C15A Co1 C12A 68.01(18) 2_655 2_655 ?
C15A Co1 C12A 25.9(9) . 2_655 ?
C13A Co1 C12A 65.7(6) . 2_655 ?
C13A Co1 C12A 40.15(16) 2_655 2_655 ?
C11A Co1 C12A 65.4(8) . 2_655 ?
C11A Co1 C12A 40.1(8) 2_655 2_655 ?
C12A Co1 C12A 83.0(3) . 2_655 ?
C4B N1 C1 118.3(19) . . ?
C1 N1 C4A 118.3(18) . . ?
C4B N1 Co1 126.5(19) . . ?
C1 N1 Co1 115.2(4) . . ?
C4A N1 Co1 126.5(18) . . ?
C1 C1 N1 113.3(3) 2_655 . ?
C1 C1 C2 120.7(3) 2_655 . ?
N1 C1 C2 126.0(5) . . ?
C3 C2 C1 118.0(6) . . ?
C2 C3 C3 121.2(3) . 2_655 ?
C4A O1A C5A 121.9(11) . . ?
N2A C4A O1A 117.8(14) . . ?
N2A C4A N1 115.6(12) . . ?
O1A C4A N1 126.5(13) . . ?
C6A C5A O1A 111.5(15) . . ?
C4A N2A C7A 129.7(13) . . ?
C9A C7A N2A 104.2(10) . . ?
C9A C7A C10A 112.8(14) . . ?
N2A C7A C10A 107.8(12) . . ?
C9A C7A C8A 113.1(16) . . ?
N2A C7A C8A 109.0(14) . . ?
C10A C7A C8A 109.7(13) . . ?
C4B O1B C5B 120.7(10) . . ?
N1 C4B N2B 124.4(12) . . ?
N1 C4B O1B 117.3(12) . . ?
N2B C4B O1B 118.2(13) . . ?
C6B C5B O1B 114.7(12) . . ?
C4B N2B C7B 127.5(12) . . ?
C9B C7B N2B 106.0(10) . . ?
C9B C7B C10B 108.5(13) . . ?
N2B C7B C10B 108.7(11) . . ?
C9B C7B C8B 114.2(15) . . ?
N2B C7B C8B 108.0(12) . . ?
C10B C7B C8B 111.1(13) . . ?
C15A C11A C12A 108.0 . . ?
C15A C11A Co1 68.56(19) . . ?
C12A C11A Co1 70.6(2) . . ?
C11A C12A C13A 108.0 . . ?
C11A C12A Co1 69.3(2) . . ?
C13A C12A Co1 69.2(2) . . ?
C14A C13A C12A 108.0 . . ?
C14A C13A Co1 68.57(19) . . ?
C12A C13A Co1 70.6(2) . . ?
C13A C14A C15A 108.0 . . ?
C13A C14A Co1 70.80(19) . . ?
C15A C14A Co1 69.5(2) . . ?
C11A C15A C14A 108.0 . . ?
C11A C15A Co1 70.8(2) . . ?
C14A C15A Co1 69.5(2) . . ?
O4A S1A O2A 112.0(10) . . ?
O4A S1A O3A 114.4(9) . . ?
O2A S1A O3A 118.0(11) . . ?
O4A S1A C16A 102.3(7) . . ?
O2A S1A C16A 105.7(10) . . ?
O3A S1A C16A 102.1(8) . . ?
F1A C16A F2A 102.0(15) . . ?
F1A C16A F3A 118.8(16) . . ?
F2A C16A F3A 105.4(14) . . ?
F1A C16A S1A 111.4(10) . . ?
F2A C16A S1A 114.9(10) . . ?
F3A C16A S1A 104.5(13) . . ?
O2B S1B O4B 114.7(11) . . ?
O2B S1B O3B 120.3(12) . . ?
O4B S1B O3B 112.6(9) . . ?
O2B S1B C16B 99.2(11) . . ?
O4B S1B C16B 103.6(8) . . ?
O3B S1B C16B 103.0(9) . . ?
F1B C16B F2B 96.5(16) . . ?
F1B C16B F3B 114.6(15) . . ?
F2B C16B F3B 112.1(15) . . ?
F1B C16B S1B 109.9(10) . . ?
F2B C16B S1B 116.3(13) . . ?
F3B C16B S1B 107.4(12) . . ?
C16B F3B C31 145.2(12) . 3_766 ?
C23 C22 C21 123(2) . . ?
C24 C23 C22 126(2) . . ?
C23 C24 C25 124(2) . . ?
C31 C32 C33 161(2) . . ?
C34 C33 C32 114.0(15) . . ?
C33 C34 C35 118.6(15) . . ?
C41 C42 C43 133(2) . . ?
C44 C43 C42 133(2) . . ?
C43 C44 C45 129(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.863(4) . ?
Co1 N1 1.863(4) 2_655 ?
Co1 C14A 2.030(8) 2_655 ?
Co1 C14A 2.030(5) . ?
Co1 C15A 2.030(8) 2_655 ?
Co1 C15A 2.030(5) . ?
Co1 C13A 2.059(5) . ?
Co1 C13A 2.059(9) 2_655 ?
Co1 C11A 2.060(5) . ?
Co1 C11A 2.060(5) 2_655 ?
Co1 C12A 2.078(5) . ?
Co1 C12A 2.078(9) 2_655 ?
N1 C4B 1.247(15) . ?
N1 C1 1.392(6) . ?
N1 C4A 1.517(16) . ?
C1 C1 1.367(11) 2_655 ?
C1 C2 1.404(7) . ?
C2 C3 1.364(8) . ?
C3 C3 1.386(13) 2_655 ?
O1A C4A 1.294(15) . ?
O1A C5A 1.488(13) . ?
C4A N2A 1.286(14) . ?
C5A C6A 1.316(17) . ?
N2A C7A 1.506(13) . ?
C7A C9A 1.454(16) . ?
C7A C10A 1.527(18) . ?
C7A C8A 1.540(18) . ?
O1B C4B 1.295(14) . ?
O1B C5B 1.466(12) . ?
C4B N2B 1.284(14) . ?
C5B C6B 1.262(16) . ?
N2B C7B 1.505(12) . ?
C7B C9B 1.439(16) . ?
C7B C10B 1.522(17) . ?
C7B C8B 1.534(18) . ?
C11A C15A 1.4200 . ?
C11A C12A 1.4200 . ?
C12A C13A 1.4200 . ?
C13A C14A 1.4200 . ?
C14A C15A 1.4200 . ?
S1A O4A 1.401(10) . ?
S1A O2A 1.402(10) . ?
S1A O3A 1.451(11) . ?
S1A C16A 1.805(14) . ?
C16A F1A 1.275(15) . ?
C16A F2A 1.294(15) . ?
C16A F3A 1.318(17) . ?
S1B O2B 1.400(10) . ?
S1B O4B 1.421(10) . ?
S1B O3B 1.458(12) . ?
S1B C16B 1.808(15) . ?
C16B F1B 1.275(16) . ?
C16B F2B 1.294(18) . ?
C16B F3B 1.314(16) . ?
F3B C31 1.784(13) 3_766 ?
C21 C22 1.419(16) . ?
C22 C23 1.412(15) . ?
C23 C24 1.399(15) . ?
C24 C25 1.415(16) . ?
C31 C32 1.356(12) . ?
C32 C33 1.441(13) . ?
C33 C34 1.430(14) . ?
C34 C35 1.473(13) . ?
C41 C42 1.378(14) . ?
C42 C43 1.396(14) . ?
C43 C44 1.387(15) . ?
C44 C45 1.413(15) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C2 H2A F3A^a 0.95 2.57 3.038(14) 110.9 1_565 yes
C2 H2A F2B^b 0.95 2.54 3.200(17) 126.4 1_565 yes
N2A^a H2AA^a O4A^a 0.88 2.22 2.924(17) 137.3 4_565 yes
C8A^a H8AA^a O1A^a 0.98 2.45 3.02(3) 116.9 . yes
C9A^a H9AB^a O4A^a 0.98 2.47 3.229(19) 133.6 4_565 yes
C10A^a H10A^a O1A^a 0.98 2.41 2.99(2) 117.3 . yes
N2B^b H2B^b S1B^b 0.88 2.98 3.849(16) 171.5 4_565 yes
N2B^b H2B^b O4B^b 0.88 2.07 2.845(15) 146.2 4_565 yes
C8B^b H8BA^b O1B^b 0.98 2.36 2.97(3) 119.0 . yes
C10B^b H10D^b O1B^b 0.98 2.38 2.965(18) 117.5 . yes
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
N1 Co1 N1 C4B 179.0(8) 2_655 . . . ?
C14A Co1 N1 C4B -53.6(9) 2_655 . . . ?
C14A Co1 N1 C4B 26.6(9) . . . . ?
C15A Co1 N1 C4B 48.9(10) 2_655 . . . ?
C15A Co1 N1 C4B -17.5(9) . . . . ?
C13A Co1 N1 C4B 62.8(10) . . . . ?
C13A Co1 N1 C4B -33.3(9) 2_655 . . . ?
C11A Co1 N1 C4B -56.7(10) . . . . ?
C11A Co1 N1 C4B 41.9(9) 2_655 . . . ?
C12A Co1 N1 C4B 6.0(9) 2_655 . . . ?
N1 Co1 N1 C1 -0.6(2) 2_655 . . . ?
C14A Co1 N1 C1 126.8(4) 2_655 . . . ?
C14A Co1 N1 C1 -153.0(5) . . . . ?
C15A Co1 N1 C1 -130.6(6) 2_655 . . . ?
C15A Co1 N1 C1 163.0(6) . . . . ?
C13A Co1 N1 C1 -116.8(6) . . . . ?
C13A Co1 N1 C1 147.2(6) 2_655 . . . ?
C11A Co1 N1 C1 123.8(6) . . . . ?
C11A Co1 N1 C1 -137.6(4) 2_655 . . . ?
C12A Co1 N1 C1 -173.5(6) 2_655 . . . ?
N1 Co1 N1 C4A 179.0(8) 2_655 . . . ?
C14A Co1 N1 C4A -53.7(9) 2_655 . . . ?
C14A Co1 N1 C4A 26.6(8) . . . . ?
C15A Co1 N1 C4A 48.9(10) 2_655 . . . ?
C15A Co1 N1 C4A -17.5(9) . . . . ?
C13A Co1 N1 C4A 62.7(9) . . . . ?
C13A Co1 N1 C4A -33.3(9) 2_655 . . . ?
C11A Co1 N1 C4A -56.7(9) . . . . ?
C11A Co1 N1 C4A 41.9(8) 2_655 . . . ?
C12A Co1 N1 C4A 6.0(9) 2_655 . . . ?
C4B N1 C1 C1 -178.0(8) . . . 2_655 ?
C4A N1 C1 C1 -178.0(7) . . . 2_655 ?
Co1 N1 C1 C1 1.6(7) . . . 2_655 ?
C4B N1 C1 C2 1.4(10) . . . . ?
C4A N1 C1 C2 1.5(9) . . . . ?
Co1 N1 C1 C2 -179.0(4) . . . . ?
C1 C1 C2 C3 0.2(9) 2_655 . . . ?
N1 C1 C2 C3 -179.2(5) . . . . ?
C1 C2 C3 C3 1.3(10) . . . 2_655 ?
C5A O1A C4A N2A 174(2) . . . . ?
C5A O1A C4A N1 -9(5) . . . . ?
C1 N1 C4A N2A -85(3) . . . . ?
Co1 N1 C4A N2A 95(3) . . . . ?
C1 N1 C4A O1A 98(4) . . . . ?
Co1 N1 C4A O1A -82(4) . . . . ?
C4A O1A C5A C6A -152(3) . . . . ?
O1A C4A N2A C7A -5(5) . . . . ?
N1 C4A N2A C7A 177.2(17) . . . . ?
C4A N2A C7A C9A -178(3) . . . . ?
C4A N2A C7A C10A 62(3) . . . . ?
C4A N2A C7A C8A -57(3) . . . . ?
C1 N1 C4B N2B -108(3) . . . . ?
Co1 N1 C4B N2B 73(4) . . . . ?
C1 N1 C4B O1B 70(3) . . . . ?
Co1 N1 C4B O1B -110(3) . . . . ?
C5B O1B C4B N1 14(4) . . . . ?
C5B O1B C4B N2B -168(2) . . . . ?
C4B O1B C5B C6B 164(3) . . . . ?
N1 C4B N2B C7B -178(2) . . . . ?
O1B C4B N2B C7B 4(5) . . . . ?
C4B N2B C7B C9B 174(3) . . . . ?
C4B N2B C7B C10B 58(3) . . . . ?
C4B N2B C7B C8B -63(3) . . . . ?
C15A C11A C12A C13A 0.0 . . . . ?
Co1 C11A C12A C13A -58.54(19) . . . . ?
C15A C11A C12A Co1 58.54(19) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
Co1 C12A C13A C14A -58.57(19) . . . . ?
C11A C12A C13A Co1 58.57(19) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
Co1 C13A C14A C15A -59.9(2) . . . . ?
C12A C13A C14A Co1 59.9(2) . . . . ?
C12A C11A C15A C14A 0.0 . . . . ?
Co1 C11A C15A C14A 59.8(2) . . . . ?
C12A C11A C15A Co1 -59.8(2) . . . . ?
C13A C14A C15A C11A 0.0 . . . . ?
Co1 C14A C15A C11A -60.64(19) . . . . ?
C13A C14A C15A Co1 60.64(19) . . . . ?
O4A S1A C16A F1A -55.9(16) . . . . ?
O2A S1A C16A F1A -173.3(16) . . . . ?
O3A S1A C16A F1A 62.7(15) . . . . ?
O4A S1A C16A F2A 59.5(13) . . . . ?
O2A S1A C16A F2A -57.9(14) . . . . ?
O3A S1A C16A F2A 178.1(11) . . . . ?
O4A S1A C16A F3A 174.5(13) . . . . ?
O2A S1A C16A F3A 57.1(15) . . . . ?
O3A S1A C16A F3A -66.9(14) . . . . ?
O2B S1B C16B F1B -178.2(16) . . . . ?
O4B S1B C16B F1B -59.8(15) . . . . ?
O3B S1B C16B F1B 57.6(15) . . . . ?
O2B S1B C16B F2B -69.9(18) . . . . ?
O4B S1B C16B F2B 48.4(16) . . . . ?
O3B S1B C16B F2B 165.8(14) . . . . ?
O2B S1B C16B F3B 56.6(15) . . . . ?
O4B S1B C16B F3B 174.9(11) . . . . ?
O3B S1B C16B F3B -67.7(13) . . . . ?
F1B C16B F3B C31 69(3) . . . 3_766 ?
F2B C16B F3B C31 -40(3) . . . 3_766 ?
S1B C16B F3B C31 -168.7(16) . . . 3_766 ?
C21 C22 C23 C24 169(6) . . . . ?
C22 C23 C24 C25 -175(6) . . . . ?
C31 C32 C33 C34 -63(6) . . . . ?
C32 C33 C34 C35 36(4) . . . . ?
C41 C42 C43 C44 120(4) . . . . ?
C42 C43 C44 C45 131(3) . . . . ?
