#------------------------------------------------------------------------------
#$Date: 2023-05-16 01:59:24 +0300 (Tue, 16 May 2023) $
#$Revision: 283793 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/30/7713026.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_7713026
loop_
_publ_author_name
'Trang, Christina D. M.'
'Saal, Thomas'
'Inkpen , Michael Stephen'
_publ_section_title
;
 Methyldisulfide groups enable the direct connection of air-stable metal
 bis(terpyridine) complexes to gold surfaces
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00955F
_journal_year                    2023
_chemical_formula_moiety         'C32 H26 Co N6 S4, 2(F6 P),3(C2 H3 N)'
_chemical_formula_sum            'C38 H35 Co F12 N9 P2 S4'
_chemical_formula_weight         1094.86
_chemical_name_common            'CoSS, [Co(tpySS)2](PF6)2'
_chemical_name_systematic
Cobalt(II)-bis(4?-(methyldisulfide)-2,2?:6?,2??-terpyridine)
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2022-11-18 deposited with the CCDC.	2023-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.753(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9247(3)
_cell_length_b                   36.9029(12)
_cell_length_c                   13.7769(5)
_cell_measurement_reflns_used    122
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      46.4528
_cell_measurement_theta_min      4.9880
_cell_volume                     4527.7(3)
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_type           'CuK\a '
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48292
_diffrn_reflns_theta_full        69.32
_diffrn_reflns_theta_max         69.32
_diffrn_reflns_theta_min         2.39
_diffrn_source                   'IuS microsource'
_exptl_absorpt_coefficient_mu    6.185
_exptl_absorpt_correction_T_max  0.6372
_exptl_absorpt_correction_T_min  0.4408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS)'
_exptl_crystal_colour            'clear dark purple-red'
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             2220
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.142
_exptl_crystal_size_min          0.064
_refine_diff_density_max         0.573
_refine_diff_density_min         -0.537
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         8258
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+33.7607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1886
_refine_ls_wR_factor_ref         0.1973
_reflns_number_gt                6538
_reflns_number_total             8258
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00955f2.cif
_cod_data_source_block           C32H26CoF12N6P2S4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7713026
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.60596(10) 0.34669(3) 0.49928(7) 0.0167(2) Uani d . . . 1.0 . .
S S1 0.7892(2) 0.51504(5) 0.55359(16) 0.0407(5) Uani d . . . 1.0 . .
S S2 0.6532(2) 0.53963(5) 0.64410(16) 0.0395(5) Uani d . . . 1.0 . .
S S3 0.48974(17) 0.17771(4) 0.43829(12) 0.0235(4) Uani d . . . 1.0 . .
S S4 0.38397(18) 0.17057(4) 0.30460(12) 0.0244(4) Uani d . . . 1.0 . .
N N1 0.8277(5) 0.34908(14) 0.4437(4) 0.0185(11) Uani d . . . 1.0 . .
N N2 0.6553(5) 0.39722(13) 0.5179(4) 0.0173(11) Uani d . . . 1.0 . .
N N3 0.4048(5) 0.36777(14) 0.5585(4) 0.0193(11) Uani d . . . 1.0 . .
N N4 0.6849(5) 0.32814(14) 0.6278(4) 0.0195(11) Uani d . . . 1.0 . .
N N5 0.5609(5) 0.29775(13) 0.4817(4) 0.0170(11) Uani d . . . 1.0 . .
N N6 0.5166(5) 0.34919(14) 0.3637(4) 0.0189(11) Uani d . . . 1.0 . .
C C1 0.9086(7) 0.32294(18) 0.4035(5) 0.0236(14) Uani d . . . 1.0 . .
H H1 0.875917 0.298552 0.408707 0.028 Uiso calc U . R 1.0 . .
C C2 1.0355(7) 0.32956(19) 0.3554(5) 0.0268(15) Uani d . . . 1.0 . .
H H2 1.089906 0.310248 0.328694 0.032 Uiso calc U . R 1.0 . .
C C3 1.0820(7) 0.3649(2) 0.3468(5) 0.0290(16) Uani d . . . 1.0 . .
H H3 1.168314 0.370355 0.312706 0.035 Uiso calc U . R 1.0 . .
C C4 1.0025(7) 0.39249(18) 0.3881(5) 0.0251(14) Uani d . . . 1.0 . .
H H4 1.033279 0.417016 0.38293 0.03 Uiso calc U . R 1.0 . .
C C5 0.8764(7) 0.38346(18) 0.4373(5) 0.0219(14) Uani d . . . 1.0 . .
C C6 0.7847(7) 0.41029(17) 0.4865(5) 0.0213(13) Uani d . . . 1.0 . .
C C7 0.8248(7) 0.44595(18) 0.4992(5) 0.0250(14) Uani d . . . 1.0 . .
H H7 0.917083 0.454524 0.477195 0.03 Uiso calc U . R 1.0 . .
C C8 0.7293(7) 0.46951(18) 0.5445(5) 0.0266(15) Uani d . . . 1.0 . .
C C9 0.5959(7) 0.45593(18) 0.5770(5) 0.0249(14) Uani d . . . 1.0 . .
H H9 0.529574 0.471289 0.609179 0.03 Uiso calc U . R 1.0 . .
C C10 0.5617(6) 0.41985(17) 0.5618(4) 0.0197(13) Uani d . . . 1.0 . .
C C11 0.4191(7) 0.40283(17) 0.5872(4) 0.0200(13) Uani d . . . 1.0 . .
C C12 0.3069(7) 0.42080(19) 0.6331(5) 0.0275(15) Uani d . . . 1.0 . .
H H12 0.321482 0.44503 0.655012 0.033 Uiso calc U . R 1.0 . .
C C13 0.1729(7) 0.4029(2) 0.6466(5) 0.0302(16) Uani d . . . 1.0 . .
H H13 0.094142 0.414713 0.677219 0.036 Uiso calc U . R 1.0 . .
C C14 0.1563(7) 0.36764(19) 0.6147(5) 0.0262(15) Uani d . . . 1.0 . .
H H14 0.064828 0.355038 0.621616 0.031 Uiso calc U . R 1.0 . .
C C15 0.2745(7) 0.35079(18) 0.5725(5) 0.0217(13) Uani d . . . 1.0 . .
H H15 0.263147 0.32623 0.552705 0.026 Uiso calc U . R 1.0 . .
C C18 0.7494(7) 0.34712(19) 0.7025(5) 0.0243(14) Uani d . . . 1.0 . .
H H18 0.756573 0.372701 0.69667 0.029 Uiso calc U . R 1.0 . .
C C19 0.8057(7) 0.3308(2) 0.7878(5) 0.0278(15) Uani d . . . 1.0 . .
H H19 0.848702 0.345168 0.839687 0.033 Uiso calc U . R 1.0 . .
C C20 0.7989(7) 0.2938(2) 0.7968(5) 0.0279(15) Uani d . . . 1.0 . .
H H20 0.838771 0.282218 0.854514 0.034 Uiso calc U . R 1.0 . .
C C21 0.7334(7) 0.27341(19) 0.7209(5) 0.0232(14) Uani d . . . 1.0 . .
H H21 0.726782 0.247781 0.725663 0.028 Uiso calc U . R 1.0 . .
C C22 0.6776(7) 0.29150(18) 0.6374(4) 0.0204(13) Uani d . . . 1.0 . .
C C23 0.6048(6) 0.27361(17) 0.5520(4) 0.0175(13) Uani d . . . 1.0 . .
C C24 0.5807(7) 0.23719(17) 0.5376(5) 0.0202(13) Uani d . . . 1.0 . .
H H24 0.611725 0.220374 0.587106 0.024 Uiso calc U . R 1.0 . .
C C25 0.5116(7) 0.22499(16) 0.4512(5) 0.0194(13) Uani d . . . 1.0 . .
C C26 0.4655(6) 0.25026(17) 0.3779(4) 0.0189(13) Uani d . . . 1.0 . .
H H26 0.418313 0.242415 0.317723 0.023 Uiso calc U . R 1.0 . .
C C27 0.4909(6) 0.28656(17) 0.3961(4) 0.0182(13) Uani d . . . 1.0 . .
C C28 0.4627(6) 0.31707(16) 0.3300(5) 0.0191(13) Uani d . . . 1.0 . .
C C29 0.3885(7) 0.31402(17) 0.2369(5) 0.0210(13) Uani d . . . 1.0 . .
H H29 0.348388 0.291382 0.215084 0.025 Uiso calc U . R 1.0 . .
C C30 0.3745(7) 0.34437(18) 0.1773(5) 0.0236(14) Uani d . . . 1.0 . .
H H30 0.322464 0.343159 0.114993 0.028 Uiso calc U . R 1.0 . .
C C31 0.4399(7) 0.37693(18) 0.2122(5) 0.0244(14) Uani d . . . 1.0 . .
H H31 0.437221 0.39791 0.172117 0.029 Uiso calc U . R 1.0 . .
C C32 0.5073(7) 0.37816(18) 0.3042(5) 0.0228(14) Uani d . . . 1.0 . .
H H32 0.549456 0.400451 0.32722 0.027 Uiso calc U . R 1.0 . .
C C33 0.7335(11) 0.5278(3) 0.7616(7) 0.059(2) Uani d . . . 1.0 . .
H H33A 0.722014 0.501718 0.771934 0.088 Uiso calc U . R 1.0 . .
H H33B 0.682295 0.541147 0.811231 0.088 Uiso calc U . R 1.0 . .
H H33C 0.840464 0.534079 0.766156 0.088 Uiso calc U . R 1.0 . .
C C34 0.1919(8) 0.1801(2) 0.3287(5) 0.0330(17) Uani d . . . 1.0 . .
H H34A 0.130276 0.180887 0.267143 0.05 Uiso calc U . R 1.0 . .
H H34B 0.186468 0.203492 0.361763 0.05 Uiso calc U . R 1.0 . .
H H34C 0.154321 0.160982 0.370186 0.05 Uiso calc U . R 1.0 . .
P P1 1.09502(18) 0.24814(5) 0.57854(12) 0.0225(4) Uani d . . . 1.0 . .
F F1 1.2536(4) 0.26097(11) 0.6273(3) 0.0374(10) Uani d . . . 1.0 . .
F F2 0.9352(4) 0.23554(12) 0.5293(3) 0.0402(10) Uani d . . . 1.0 . .
F F3 1.0485(5) 0.23450(11) 0.6821(3) 0.0373(10) Uani d . . . 1.0 . .
F F4 1.0258(4) 0.28746(10) 0.5983(3) 0.0287(9) Uani d . . . 1.0 . .
F F5 1.1439(5) 0.26182(12) 0.4752(3) 0.0399(11) Uani d . . . 1.0 . .
F F6 1.1648(5) 0.20912(11) 0.5590(3) 0.0348(9) Uani d . . . 1.0 . .
P P2 0.7392(2) 0.47799(6) 0.20197(16) 0.0440(5) Uani d . . D 1.0 A 1
F F7 0.8518(9) 0.5062(3) 0.2489(8) 0.101(4) Uani d U P D 0.747(9) A 1
F F8 0.6160(9) 0.4506(2) 0.1504(6) 0.085(3) Uani d . P D 0.747(9) A 1
F F9 0.6034(6) 0.50246(14) 0.2348(4) 0.0686(16) Uani d . . D 1.0 A 1
F F10 0.7322(10) 0.4991(2) 0.0995(5) 0.077(3) Uani d U P D 0.747(9) A 1
F F11 0.8755(6) 0.45506(17) 0.1685(5) 0.085(2) Uani d . . D 1.0 A 1
F F12 0.7330(12) 0.4544(3) 0.2959(6) 0.085(3) Uani d . P D 0.747(9) A 1
F F8' 0.653(3) 0.4672(7) 0.1139(18) 0.085(3) Uani d . P D 0.253(9) A 2
F F7' 0.853(3) 0.4916(7) 0.3041(18) 0.085(3) Uani d . P D 0.253(9) A 2
F F10' 0.804(3) 0.5141(6) 0.1546(17) 0.077(3) Uani d . P D 0.253(9) A 2
F F12' 0.698(5) 0.4455(9) 0.265(2) 0.085(3) Uani d . P D 0.253(9) A 2
N N9 0.8488(11) 0.4250(3) 0.7823(8) 0.081(3) Uani d . . . 1.0 . .
C C35 0.9358(12) 0.4613(3) 0.9354(7) 0.063(3) Uani d . . . 1.0 . .
H H35A 1.007646 0.446884 0.976089 0.094 Uiso calc U . R 1.0 . .
H H35B 0.849337 0.46737 0.972558 0.094 Uiso calc U . R 1.0 . .
H H35C 0.984384 0.483611 0.915196 0.094 Uiso calc U . R 1.0 . .
C C36 0.8859(11) 0.4406(3) 0.8505(7) 0.052(2) Uani d . . . 1.0 . .
N N8 0.7589(11) 0.5964(2) 0.0094(7) 0.071(2) Uani d . . . 1.0 . .
C C37 0.5188(11) 0.5723(3) 0.0821(7) 0.059(2) Uani d . . . 1.0 . .
H H37A 0.444696 0.566563 0.028637 0.089 Uiso calc U . R 1.0 . .
H H37B 0.477716 0.590748 0.124062 0.089 Uiso calc U . R 1.0 . .
H H37C 0.542126 0.55034 0.120166 0.089 Uiso calc U . R 1.0 . .
C C38 0.6524(12) 0.5857(3) 0.0434(7) 0.052(2) Uani d . . . 1.0 . .
N N7 0.7476(7) 0.3262(2) 0.1843(6) 0.0463(18) Uani d . . . 1.0 . .
C C16 0.9243(13) 0.3653(3) 0.0874(8) 0.075(3) Uani d . . . 1.0 . .
H H16A 1.007961 0.350315 0.068171 0.112 Uiso calc U . R 1.0 . .
H H16B 0.963353 0.385268 0.128697 0.112 Uiso calc U . R 1.0 . .
H H16C 0.870084 0.375221 0.029169 0.112 Uiso calc U . R 1.0 . .
C C17 0.8233(9) 0.3435(2) 0.1408(6) 0.0406(19) Uani d . . . 1.0 . .
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'
Co Co -2.3653 3.6143 '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'
P P 0.2955 0.4335 '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'
N N 0.0311 0.0180 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N5 Co1 N2 . . 179.2(2) ?
N5 Co1 N4 . . 80.9(2) ?
N2 Co1 N4 . . 98.6(2) ?
N5 Co1 N6 . . 81.5(2) ?
N2 Co1 N6 . . 98.9(2) ?
N4 Co1 N6 . . 162.4(2) ?
N5 Co1 N3 . . 102.7(2) ?
N2 Co1 N3 . . 77.89(19) ?
N4 Co1 N3 . . 92.4(2) ?
N6 Co1 N3 . . 92.6(2) ?
N5 Co1 N1 . . 100.8(2) ?
N2 Co1 N1 . . 78.6(2) ?
N4 Co1 N1 . . 92.86(19) ?
N6 Co1 N1 . . 89.19(19) ?
N3 Co1 N1 . . 156.4(2) ?
C8 S1 S2 . . 106.3(2) ?
C33 S2 S1 . . 103.3(3) ?
C25 S3 S4 . . 105.2(2) ?
C34 S4 S3 . . 101.5(3) ?
C1 N1 C5 . . 117.7(5) ?
C1 N1 Co1 . . 130.0(4) ?
C5 N1 Co1 . . 111.6(4) ?
C6 N2 C10 . . 119.4(5) ?
C6 N2 Co1 . . 119.7(4) ?
C10 N2 Co1 . . 120.9(4) ?
C15 N3 C11 . . 117.9(5) ?
C15 N3 Co1 . . 129.2(4) ?
C11 N3 Co1 . . 112.9(4) ?
C18 N4 C22 . . 117.7(6) ?
C18 N4 Co1 . . 127.8(5) ?
C22 N4 Co1 . . 114.4(4) ?
C23 N5 C27 . . 121.0(5) ?
C23 N5 Co1 . . 119.6(4) ?
C27 N5 Co1 . . 119.3(4) ?
C32 N6 C28 . . 118.8(6) ?
C32 N6 Co1 . . 127.9(4) ?
C28 N6 Co1 . . 113.3(4) ?
N1 C1 C2 . . 123.6(6) ?
N1 C1 H1 . . 118.2 ?
C2 C1 H1 . . 118.2 ?
C1 C2 C3 . . 118.3(6) ?
C1 C2 H2 . . 120.9 ?
C3 C2 H2 . . 120.9 ?
C2 C3 C4 . . 119.8(6) ?
C2 C3 H3 . . 120.1 ?
C4 C3 H3 . . 120.1 ?
C3 C4 C5 . . 118.5(6) ?
C3 C4 H4 . . 120.8 ?
C5 C4 H4 . . 120.8 ?
N1 C5 C4 . . 122.2(6) ?
N1 C5 C6 . . 114.2(5) ?
C4 C5 C6 . . 123.6(6) ?
N2 C6 C7 . . 121.6(6) ?
N2 C6 C5 . . 114.8(5) ?
C7 C6 C5 . . 123.6(6) ?
C6 C7 C8 . . 119.6(6) ?
C6 C7 H7 . . 120.2 ?
C8 C7 H7 . . 120.2 ?
C9 C8 C7 . . 118.7(6) ?
C9 C8 S1 . . 125.5(5) ?
C7 C8 S1 . . 115.8(5) ?
C10 C9 C8 . . 119.0(6) ?
C10 C9 H9 . . 120.5 ?
C8 C9 H9 . . 120.5 ?
N2 C10 C9 . . 121.8(5) ?
N2 C10 C11 . . 114.2(5) ?
C9 C10 C11 . . 124.0(6) ?
N3 C11 C12 . . 122.2(6) ?
N3 C11 C10 . . 113.6(5) ?
C12 C11 C10 . . 124.2(6) ?
C11 C12 C13 . . 119.1(6) ?
C11 C12 H12 . . 120.5 ?
C13 C12 H12 . . 120.5 ?
C14 C13 C12 . . 118.8(6) ?
C14 C13 H13 . . 120.6 ?
C12 C13 H13 . . 120.6 ?
C13 C14 C15 . . 119.3(6) ?
C13 C14 H14 . . 120.4 ?
C15 C14 H14 . . 120.4 ?
N3 C15 C14 . . 122.7(6) ?
N3 C15 H15 . . 118.7 ?
C14 C15 H15 . . 118.7 ?
N4 C18 C19 . . 122.5(6) ?
N4 C18 H18 . . 118.7 ?
C19 C18 H18 . . 118.7 ?
C20 C19 C18 . . 119.5(6) ?
C20 C19 H19 . . 120.2 ?
C18 C19 H19 . . 120.2 ?
C19 C20 C21 . . 119.3(6) ?
C19 C20 H20 . . 120.3 ?
C21 C20 H20 . . 120.3 ?
C20 C21 C22 . . 118.3(6) ?
C20 C21 H21 . . 120.9 ?
C22 C21 H21 . . 120.9 ?
N4 C22 C21 . . 122.6(6) ?
N4 C22 C23 . . 113.1(5) ?
C21 C22 C23 . . 124.3(6) ?
N5 C23 C24 . . 120.3(6) ?
N5 C23 C22 . . 111.7(5) ?
C24 C23 C22 . . 128.0(6) ?
C23 C24 C25 . . 120.1(6) ?
C23 C24 H24 . . 120.0 ?
C25 C24 H24 . . 120.0 ?
C24 C25 C26 . . 119.5(6) ?
C24 C25 S3 . . 116.7(5) ?
C26 C25 S3 . . 123.7(5) ?
C27 C26 C25 . . 118.2(6) ?
C27 C26 H26 . . 120.9 ?
C25 C26 H26 . . 120.9 ?
N5 C27 C26 . . 120.9(6) ?
N5 C27 C28 . . 110.9(5) ?
C26 C27 C28 . . 128.0(6) ?
N6 C28 C29 . . 121.3(6) ?
N6 C28 C27 . . 114.8(6) ?
C29 C28 C27 . . 123.9(6) ?
C30 C29 C28 . . 119.5(6) ?
C30 C29 H29 . . 120.3 ?
C28 C29 H29 . . 120.3 ?
C29 C30 C31 . . 117.9(6) ?
C29 C30 H30 . . 121.1 ?
C31 C30 H30 . . 121.1 ?
C32 C31 C30 . . 119.5(6) ?
C32 C31 H31 . . 120.3 ?
C30 C31 H31 . . 120.3 ?
N6 C32 C31 . . 122.9(6) ?
N6 C32 H32 . . 118.5 ?
C31 C32 H32 . . 118.5 ?
S2 C33 H33A . . 109.5 ?
S2 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
S2 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
S4 C34 H34A . . 109.5 ?
S4 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
S4 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
F3 P1 F1 . . 89.6(2) ?
F3 P1 F5 . . 179.3(3) ?
F1 P1 F5 . . 89.7(2) ?
F3 P1 F6 . . 89.6(2) ?
F1 P1 F6 . . 89.6(2) ?
F5 P1 F6 . . 90.2(2) ?
F3 P1 F4 . . 90.5(2) ?
F1 P1 F4 . . 90.1(2) ?
F5 P1 F4 . . 89.8(2) ?
F6 P1 F4 . . 179.7(3) ?
F3 P1 F2 . . 90.6(2) ?
F1 P1 F2 . . 179.6(3) ?
F5 P1 F2 . . 90.1(3) ?
F6 P1 F2 . . 90.7(2) ?
F4 P1 F2 . . 89.6(2) ?
F7 P2 F12 . . 94.9(5) ?
F7 P2 F11 . . 89.4(4) ?
F12 P2 F11 . . 90.7(5) ?
F7 P2 F9 . . 89.2(4) ?
F12 P2 F9 . . 90.7(5) ?
F11 P2 F9 . . 178.1(3) ?
F7 P2 F10 . . 91.6(4) ?
F12 P2 F10 . . 173.6(5) ?
F11 P2 F10 . . 89.4(3) ?
F9 P2 F10 . . 89.3(3) ?
F7 P2 F8 . . 176.6(5) ?
F12 P2 F8 . . 87.5(4) ?
F11 P2 F8 . . 92.9(4) ?
F9 P2 F8 . . 88.4(4) ?
F10 P2 F8 . . 86.1(4) ?
C36 C35 H35A . . 109.5 ?
C36 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C36 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
N9 C36 C35 . . 178.1(11) ?
C38 C37 H37A . . 109.5 ?
C38 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C38 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
N8 C38 C37 . . 178.1(11) ?
C17 C16 H16A . . 109.5 ?
C17 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C17 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
N7 C17 C16 . . 178.1(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co1 N5 . 1.863(5) ?
Co1 N2 . 1.929(5) ?
Co1 N4 . 1.984(5) ?
Co1 N6 . 1.985(5) ?
Co1 N3 . 2.164(5) ?
Co1 N1 . 2.170(5) ?
S1 C8 . 1.765(7) ?
S1 S2 . 2.012(3) ?
S2 C33 . 1.780(10) ?
S3 C25 . 1.763(6) ?
S3 S4 . 2.031(2) ?
S4 C34 . 1.802(7) ?
N1 C1 . 1.346(8) ?
N1 C5 . 1.346(8) ?
N2 C6 . 1.349(8) ?
N2 C10 . 1.352(8) ?
N3 C15 . 1.347(8) ?
N3 C11 . 1.356(8) ?
N4 C18 . 1.343(8) ?
N4 C22 . 1.360(8) ?
N5 C23 . 1.355(8) ?
N5 C27 . 1.361(8) ?
N6 C32 . 1.346(8) ?
N6 C28 . 1.350(8) ?
C1 C2 . 1.371(9) ?
C1 H1 . 0.95 ?
C2 C3 . 1.376(10) ?
C2 H2 . 0.95 ?
C3 C4 . 1.384(9) ?
C3 H3 . 0.95 ?
C4 C5 . 1.391(9) ?
C4 H4 . 0.95 ?
C5 C6 . 1.477(9) ?
C6 C7 . 1.372(9) ?
C7 C8 . 1.394(9) ?
C7 H7 . 0.95 ?
C8 C9 . 1.392(9) ?
C9 C10 . 1.379(9) ?
C9 H9 . 0.95 ?
C10 C11 . 1.481(8) ?
C11 C12 . 1.387(9) ?
C12 C13 . 1.390(9) ?
C12 H12 . 0.95 ?
C13 C14 . 1.377(10) ?
C13 H13 . 0.95 ?
C14 C15 . 1.384(9) ?
C14 H14 . 0.95 ?
C15 H15 . 0.95 ?
C18 C19 . 1.384(10) ?
C18 H18 . 0.95 ?
C19 C20 . 1.376(10) ?
C19 H19 . 0.95 ?
C20 C21 . 1.385(10) ?
C20 H20 . 0.95 ?
C21 C22 . 1.394(9) ?
C21 H21 . 0.95 ?
C22 C23 . 1.463(9) ?
C23 C24 . 1.374(9) ?
C24 C25 . 1.380(9) ?
C24 H24 . 0.95 ?
C25 C26 . 1.416(9) ?
C26 C27 . 1.379(9) ?
C26 H26 . 0.95 ?
C27 C28 . 1.460(9) ?
C28 C29 . 1.409(9) ?
C29 C30 . 1.390(9) ?
C29 H29 . 0.95 ?
C30 C31 . 1.407(9) ?
C30 H30 . 0.95 ?
C31 C32 . 1.369(9) ?
C31 H31 . 0.95 ?
C32 H32 . 0.95 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 H34A . 0.98 ?
C34 H34B . 0.98 ?
C34 H34C . 0.98 ?
P1 F3 . 1.594(4) ?
P1 F1 . 1.598(4) ?
P1 F5 . 1.598(4) ?
P1 F6 . 1.599(4) ?
P1 F4 . 1.607(4) ?
P1 F2 . 1.608(4) ?
P2 F7 . 1.557(7) ?
P2 F12 . 1.564(7) ?
P2 F11 . 1.576(5) ?
P2 F9 . 1.599(5) ?
P2 F10 . 1.611(6) ?
P2 F8 . 1.621(6) ?
N9 C36 . 1.133(12) ?
C35 C36 . 1.442(14) ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
N8 C38 . 1.156(12) ?
C37 C38 . 1.427(14) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
N7 C17 . 1.131(10) ?
C16 C17 . 1.446(13) ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N4 Co1 N5 C23 . . . . -3.9(4) ?
N6 Co1 N5 C23 . . . . 174.8(4) ?
N3 Co1 N5 C23 . . . . -94.4(4) ?
N1 Co1 N5 C23 . . . . 87.3(4) ?
N4 Co1 N5 C27 . . . . 179.3(4) ?
N6 Co1 N5 C27 . . . . -2.0(4) ?
N3 Co1 N5 C27 . . . . 88.8(4) ?
N1 Co1 N5 C27 . . . . -89.5(4) ?
C5 N1 C1 C2 . . . . -1.0(9) ?
Co1 N1 C1 C2 . . . . 167.6(5) ?
N1 C1 C2 C3 . . . . -0.7(10) ?
C1 C2 C3 C4 . . . . 1.3(10) ?
C2 C3 C4 C5 . . . . -0.2(10) ?
C1 N1 C5 C4 . . . . 2.3(9) ?
Co1 N1 C5 C4 . . . . -168.4(5) ?
C1 N1 C5 C6 . . . . -177.8(5) ?
Co1 N1 C5 C6 . . . . 11.6(7) ?
C3 C4 C5 N1 . . . . -1.7(10) ?
C3 C4 C5 C6 . . . . 178.3(6) ?
C10 N2 C6 C7 . . . . 0.9(9) ?
Co1 N2 C6 C7 . . . . -179.3(5) ?
C10 N2 C6 C5 . . . . -178.4(5) ?
Co1 N2 C6 C5 . . . . 1.4(7) ?
N1 C5 C6 N2 . . . . -9.1(8) ?
C4 C5 C6 N2 . . . . 170.8(6) ?
N1 C5 C6 C7 . . . . 171.6(6) ?
C4 C5 C6 C7 . . . . -8.5(10) ?
N2 C6 C7 C8 . . . . -0.8(10) ?
C5 C6 C7 C8 . . . . 178.5(6) ?
C6 C7 C8 C9 . . . . 0.9(10) ?
C6 C7 C8 S1 . . . . -178.1(5) ?
S2 S1 C8 C9 . . . . 12.2(7) ?
S2 S1 C8 C7 . . . . -168.9(5) ?
C7 C8 C9 C10 . . . . -1.1(10) ?
S1 C8 C9 C10 . . . . 177.8(5) ?
C6 N2 C10 C9 . . . . -1.1(9) ?
Co1 N2 C10 C9 . . . . 179.1(5) ?
C6 N2 C10 C11 . . . . 176.2(5) ?
Co1 N2 C10 C11 . . . . -3.5(7) ?
C8 C9 C10 N2 . . . . 1.3(10) ?
C8 C9 C10 C11 . . . . -175.9(6) ?
C15 N3 C11 C12 . . . . 2.4(9) ?
Co1 N3 C11 C12 . . . . -175.6(5) ?
C15 N3 C11 C10 . . . . -175.6(5) ?
Co1 N3 C11 C10 . . . . 6.3(7) ?
N2 C10 C11 N3 . . . . -2.4(8) ?
C9 C10 C11 N3 . . . . 174.9(6) ?
N2 C10 C11 C12 . . . . 179.6(6) ?
C9 C10 C11 C12 . . . . -3.1(10) ?
N3 C11 C12 C13 . . . . -2.8(10) ?
C10 C11 C12 C13 . . . . 175.1(6) ?
C11 C12 C13 C14 . . . . 0.6(10) ?
C12 C13 C14 C15 . . . . 1.6(10) ?
C11 N3 C15 C14 . . . . 0.0(9) ?
Co1 N3 C15 C14 . . . . 177.7(5) ?
C13 C14 C15 N3 . . . . -2.0(10) ?
C22 N4 C18 C19 . . . . -0.8(9) ?
Co1 N4 C18 C19 . . . . -177.4(5) ?
N4 C18 C19 C20 . . . . 1.3(10) ?
C18 C19 C20 C21 . . . . -1.1(9) ?
C19 C20 C21 C22 . . . . 0.5(9) ?
C18 N4 C22 C21 . . . . 0.2(8) ?
Co1 N4 C22 C21 . . . . 177.2(4) ?
C18 N4 C22 C23 . . . . 179.8(5) ?
Co1 N4 C22 C23 . . . . -3.2(6) ?
C20 C21 C22 N4 . . . . 0.0(9) ?
C20 C21 C22 C23 . . . . -179.5(6) ?
C27 N5 C23 C24 . . . . 0.8(8) ?
Co1 N5 C23 C24 . . . . -175.9(4) ?
C27 N5 C23 C22 . . . . 180.0(5) ?
Co1 N5 C23 C22 . . . . 3.2(6) ?
N4 C22 C23 N5 . . . . 0.2(7) ?
C21 C22 C23 N5 . . . . 179.8(5) ?
N4 C22 C23 C24 . . . . 179.3(6) ?
C21 C22 C23 C24 . . . . -1.2(10) ?
N5 C23 C24 C25 . . . . 0.0(9) ?
C22 C23 C24 C25 . . . . -179.0(5) ?
C23 C24 C25 C26 . . . . -0.2(8) ?
C23 C24 C25 S3 . . . . 178.5(4) ?
S4 S3 C25 C24 . . . . 179.6(4) ?
S4 S3 C25 C26 . . . . -1.8(5) ?
C24 C25 C26 C27 . . . . -0.4(8) ?
S3 C25 C26 C27 . . . . -179.0(4) ?
C23 N5 C27 C26 . . . . -1.4(8) ?
Co1 N5 C27 C26 . . . . 175.3(4) ?
C23 N5 C27 C28 . . . . -176.7(5) ?
Co1 N5 C27 C28 . . . . 0.1(6) ?
C25 C26 C27 N5 . . . . 1.2(8) ?
C25 C26 C27 C28 . . . . 175.5(5) ?
C32 N6 C28 C29 . . . . -4.3(8) ?
Co1 N6 C28 C29 . . . . 176.8(4) ?
C32 N6 C28 C27 . . . . 174.3(5) ?
Co1 N6 C28 C27 . . . . -4.6(6) ?
N5 C27 C28 N6 . . . . 3.1(7) ?
C26 C27 C28 N6 . . . . -171.8(6) ?
N5 C27 C28 C29 . . . . -178.4(5) ?
C26 C27 C28 C29 . . . . 6.8(9) ?
N6 C28 C29 C30 . . . . 2.0(9) ?
C27 C28 C29 C30 . . . . -176.4(5) ?
C28 C29 C30 C31 . . . . 1.8(9) ?
C29 C30 C31 C32 . . . . -3.3(9) ?
C28 N6 C32 C31 . . . . 2.8(9) ?
Co1 N6 C32 C31 . . . . -178.5(5) ?
C30 C31 C32 N6 . . . . 1.1(9) ?
