#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:43:40 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290277 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/97/7159795.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_7159795
loop_
_publ_author_name
'Blechschmidt, Daniel R.'
'Mergendahl, Cal'
'Kass, Steven R.'
_publ_section_title
;
 Metallocenium incorporated charge-enhanced thiourea catalysts
;
_journal_issue                   9
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              1788
_journal_page_last               1793
_journal_paper_doi               10.1039/D3OB02007J
_journal_volume                  22
_journal_year                    2024
_chemical_formula_moiety         'C17 H16 Co F6 N2 P S'
_chemical_formula_sum            'C17 H16 Co F6 N2 P S'
_chemical_formula_weight         484.28
_chemical_melting_point          162(3)
_chemical_name_common            'cobaltocenium thiourea hexafluorophosphate'
_chemical_name_systematic
'N-Cobaltocenium-N'-phenylthiourea hexafluorophosphate'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-05-23 deposited with the CCDC.	2024-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.9480(4)
_cell_length_b                   13.3446(5)
_cell_length_c                   27.6271(9)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      2.18
_cell_volume                     3667.6(2)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX3, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-III'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34402
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.513
_diffrn_reflns_theta_min         2.122
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.8658
_exptl_transmission_factor_min   0.8351
_refine_diff_density_max         1.143
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
; 
 Flack x determined using 3627 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.002(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         11142
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0445P)²+2.5531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                9617
_reflns_number_total             11142
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob02007j2.cif
_cod_data_source_block           mo_19157_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '159.8 -- 164.9' was
changed to '162(3)' -- the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7159795.cif.
;
_cod_database_code               7159795
_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. 
;
_exptl_absorpt_special_details   'micro-focus sealed tube'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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
Co1 Co -0.03393(5) 0.47228(4) 0.46930(2) 0.02018(11) Uani 1 1 d . . . . .
C1 C 0.5375(4) 0.6745(3) 0.42857(14) 0.0220(7) Uani 1 1 d . . . . .
N1 N 0.4311(4) 0.6038(3) 0.43397(15) 0.0288(8) Uani 1 1 d . . . . .
H1 H 0.445(6) 0.544(5) 0.446(2) 0.044(16) Uiso 1 1 d . . . . .
S1 S 0.23199(11) 0.72787(8) 0.41050(4) 0.0245(2) Uani 1 1 d . . . . .
Co2 Co 0.35601(5) 0.02929(4) 0.28340(2) 0.02106(12) Uani 1 1 d . . . . .
H2AA H 0.283(5) 0.471(5) 0.417(2) 0.037(14) Uiso 1 1 d . . . . .
C2 C 0.5588(4) 0.7221(3) 0.38466(15) 0.0257(9) Uani 1 1 d . . . . .
H2 H 0.498914 0.710951 0.358416 0.031 Uiso 1 1 calc R U . . .
N2 N 0.2354(4) 0.5269(3) 0.41834(14) 0.0269(7) Uani 1 1 d . . . . .
S2 S 0.68377(11) 0.10401(8) 0.21325(4) 0.0250(2) Uani 1 1 d . . . . .
P1A P 0.5136(8) 0.3332(6) 0.3710(3) 0.0270(7) Uani 0.652(6) 1 d D U P A 1
F1A F 0.5400(9) 0.2969(5) 0.31626(19) 0.0763(18) Uani 0.652(6) 1 d D U P A 1
F2A F 0.5965(8) 0.4316(5) 0.3640(3) 0.081(2) Uani 0.652(6) 1 d D U P A 1
F3A F 0.6365(6) 0.2683(5) 0.3886(2) 0.0601(14) Uani 0.652(6) 1 d D U P A 1
F4A F 0.3867(6) 0.3901(5) 0.3492(2) 0.0601(14) Uani 0.652(6) 1 d D U P A 1
F5A F 0.4280(8) 0.2357(5) 0.3789(3) 0.081(2) Uani 0.652(6) 1 d D U P A 1
F6A F 0.4688(10) 0.3663(5) 0.42359(18) 0.0763(18) Uani 0.652(6) 1 d D U P A 1
P1B P 0.5254(17) 0.3430(12) 0.3726(6) 0.0270(7) Uani 0.348(6) 1 d D U P A 2
F1B F 0.4621(13) 0.3015(10) 0.3258(3) 0.071(3) Uani 0.348(6) 1 d D U P A 2
F2B F 0.4740(16) 0.4493(8) 0.3563(4) 0.080(3) Uani 0.348(6) 1 d D U P A 2
F3B F 0.6578(9) 0.3579(10) 0.3427(4) 0.064(3) Uani 0.348(6) 1 d D U P A 2
F4B F 0.3901(10) 0.3298(10) 0.4030(4) 0.064(3) Uani 0.348(6) 1 d D U P A 2
F5B F 0.5642(16) 0.2329(8) 0.3859(4) 0.080(3) Uani 0.348(6) 1 d D U P A 2
F6B F 0.5883(13) 0.3829(10) 0.4197(3) 0.071(3) Uani 0.348(6) 1 d D U P A 2
P2 P 0.95589(13) 0.09548(9) 0.42744(4) 0.0282(2) Uani 1 1 d . . . . .
F7 F 0.8505(4) 0.1637(3) 0.45409(15) 0.0649(11) Uani 1 1 d . . . . .
C7 C 0.3018(4) 0.6166(3) 0.42105(14) 0.0216(8) Uani 1 1 d . . . . .
C6 C 0.6235(5) 0.6915(3) 0.46699(16) 0.0279(9) Uani 1 1 d . . . . .
H6 H 0.608178 0.659715 0.497256 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7324(5) 0.7555(4) 0.46104(17) 0.0305(10) Uani 1 1 d . . . . .
H5 H 0.792003 0.767252 0.487315 0.037 Uiso 1 1 calc R U . . .
N4 N 0.6563(4) 0.0866(3) 0.30894(12) 0.0222(7) Uani 1 1 d . . . . .
H4A H 0.675(6) 0.121(4) 0.337(2) 0.039(15) Uiso 1 1 d . . . . .
C4 C 0.7544(5) 0.8018(3) 0.41744(16) 0.0281(9) Uani 1 1 d . . . . .
H4 H 0.829648 0.844879 0.413507 0.034 Uiso 1 1 calc R U . . .
F8 F 0.9431(6) 0.0146(3) 0.46879(13) 0.0820(15) Uani 1 1 d . . . . .
C8 C 0.0990(4) 0.5082(3) 0.41362(15) 0.0247(8) Uani 1 1 d . . . . .
F9 F 0.8376(4) 0.0419(3) 0.39802(13) 0.0613(10) Uani 1 1 d . . . . .
C9 C -0.0133(4) 0.5734(3) 0.41418(15) 0.0269(9) Uani 1 1 d . . . . .
H9 H -0.010259 0.648002 0.417657 0.032 Uiso 1 1 calc R U . . .
F10 F 1.0619(4) 0.0268(4) 0.40066(16) 0.0835(14) Uani 1 1 d . . . . .
C10 C -0.1310(5) 0.5143(4) 0.40839(16) 0.0302(9) Uani 1 1 d . . . . .
H10 H -0.225252 0.540190 0.406553 0.036 Uiso 1 1 calc R U . . .
F11 F 0.9649(5) 0.1763(3) 0.38441(13) 0.0719(13) Uani 1 1 d . . . . .
C11 C -0.0915(5) 0.4114(4) 0.40587(17) 0.0333(10) Uani 1 1 d . . . . .
H11 H -0.152899 0.352684 0.401683 0.040 Uiso 1 1 calc R U . . .
F12 F 1.0714(3) 0.1523(3) 0.45542(14) 0.0591(10) Uani 1 1 d . . . . .
C12 C 0.0494(5) 0.4077(3) 0.41001(15) 0.0274(9) Uani 1 1 d . . . . .
H12 H 0.105574 0.345543 0.409837 0.033 Uiso 1 1 calc R U . . .
N3 N 0.8293(4) 0.1846(3) 0.28577(13) 0.0259(7) Uani 1 1 d . . . . .
H3A H 0.841(5) 0.174(3) 0.3189(16) 0.014(11) Uiso 1 1 d . . . . .
C3 C 0.6672(5) 0.7860(4) 0.37909(16) 0.0302(9) Uani 1 1 d . . . . .
H3 H 0.681809 0.818834 0.349054 0.036 Uiso 1 1 calc R U . . .
C19 C 0.9990(5) 0.3092(3) 0.28935(17) 0.0296(9) Uani 1 1 d . . . . .
H19 H 0.993027 0.303451 0.323563 0.036 Uiso 1 1 calc R U . . .
C20 C 1.0885(5) 0.3761(4) 0.2695(2) 0.0349(11) Uani 1 1 d . . . . .
H20 H 1.143968 0.415792 0.289866 0.042 Uiso 1 1 calc R U . . .
C21 C 1.0975(5) 0.3854(4) 0.2195(2) 0.0371(11) Uani 1 1 d . . . . .
H21 H 1.159230 0.431032 0.205278 0.044 Uiso 1 1 calc R U . . .
C22 C 1.0153(6) 0.3274(4) 0.1911(2) 0.0424(12) Uani 1 1 d . . . . .
H22 H 1.019799 0.334887 0.156896 0.051 Uiso 1 1 calc R U . . .
C23 C 0.9265(5) 0.2587(4) 0.21026(17) 0.0353(11) Uani 1 1 d . . . . .
H23 H 0.872569 0.218118 0.189725 0.042 Uiso 1 1 calc R U . . .
C24 C 0.7264(4) 0.1274(3) 0.27019(14) 0.0197(7) Uani 1 1 d . . . . .
C25 C 0.5525(4) 0.0173(3) 0.30788(14) 0.0216(7) Uani 1 1 d . . . . .
C26 C 0.5217(4) -0.0587(3) 0.27323(16) 0.0250(8) Uani 1 1 d . . . . .
H26 H 0.569278 -0.070440 0.241852 0.030 Uiso 1 1 calc R U . . .
C27 C 0.4115(5) -0.1154(3) 0.29178(19) 0.0325(10) Uani 1 1 d . . . . .
H27 H 0.368740 -0.174407 0.275668 0.039 Uiso 1 1 calc R U . . .
C28 C 0.3724(5) -0.0733(4) 0.33685(18) 0.0355(11) Uani 1 1 d . . . . .
H28 H 0.297679 -0.097681 0.358004 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4583(5) 0.0096(3) 0.34665(15) 0.0301(9) Uani 1 1 d . . . . .
H29 H 0.453800 0.054236 0.375679 0.036 Uiso 1 1 calc R U . . .
C30 C 0.3348(5) 0.1660(3) 0.25144(19) 0.0333(11) Uani 1 1 d . . . . .
H30 H 0.406652 0.217932 0.247941 0.040 Uiso 1 1 calc R U . . .
C31 C 0.3063(5) 0.0886(4) 0.21820(19) 0.0352(10) Uani 1 1 d . . . . .
H31 H 0.353870 0.076270 0.186888 0.042 Uiso 1 1 calc R U . . .
C32 C 0.1975(5) 0.0326(4) 0.23661(19) 0.0370(11) Uani 1 1 d . . . . .
H32 H 0.155791 -0.027035 0.220693 0.044 Uiso 1 1 calc R U . . .
C33 C 0.1603(5) 0.0727(4) 0.2821(2) 0.0398(12) Uani 1 1 d . . . . .
H33 H 0.086800 0.047678 0.303634 0.048 Uiso 1 1 calc R U . . .
C34 C 0.2460(5) 0.1557(4) 0.2911(2) 0.0388(12) Uani 1 1 d . . . . .
H34 H 0.243802 0.199510 0.320453 0.047 Uiso 1 1 calc R U . . .
C13 C 0.0685(5) 0.4875(4) 0.53228(16) 0.0344(11) Uani 1 1 d . . . . .
H13 H 0.163533 0.510900 0.535549 0.041 Uiso 1 1 calc R U . . .
C14 C -0.0469(6) 0.5493(4) 0.53285(16) 0.0348(11) Uani 1 1 d . . . . .
H14 H -0.047862 0.623818 0.536526 0.042 Uiso 1 1 calc R U . . .
C15 C -0.1609(5) 0.4867(4) 0.52713(17) 0.0371(11) Uani 1 1 d . . . . .
H15 H -0.256659 0.509344 0.525816 0.045 Uiso 1 1 calc R U . . .
C16 C -0.1151(5) 0.3866(4) 0.52276(18) 0.0348(11) Uani 1 1 d . . . . .
H16 H -0.173019 0.326098 0.518029 0.042 Uiso 1 1 calc R U . . .
C18 C 0.9175(4) 0.2500(3) 0.26058(16) 0.0238(8) Uani 1 1 d . . . . .
C17 C 0.0271(5) 0.3872(4) 0.52581(16) 0.0332(10) Uani 1 1 d . . . . .
H17 H 0.087212 0.327244 0.524003 0.040 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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
C10 Co1 C11 41.5(2) . . ?
C10 Co1 C17 160.4(2) . . ?
C11 Co1 C17 122.0(2) . . ?
C10 Co1 C13 158.1(2) . . ?
C11 Co1 C13 158.4(2) . . ?
C17 Co1 C13 40.8(2) . . ?
C10 Co1 C12 68.9(2) . . ?
C11 Co1 C12 40.76(19) . . ?
C17 Co1 C12 105.18(19) . . ?
C13 Co1 C12 122.0(2) . . ?
C10 Co1 C16 124.8(2) . . ?
C11 Co1 C16 107.0(2) . . ?
C17 Co1 C16 40.9(2) . . ?
C13 Co1 C16 68.4(2) . . ?
C12 Co1 C16 120.6(2) . . ?
C10 Co1 C14 123.2(2) . . ?
C11 Co1 C14 159.1(2) . . ?
C17 Co1 C14 68.7(2) . . ?
C13 Co1 C14 40.7(2) . . ?
C12 Co1 C14 159.3(2) . . ?
C16 Co1 C14 68.5(2) . . ?
C10 Co1 C9 40.92(18) . . ?
C11 Co1 C9 69.3(2) . . ?
C17 Co1 C9 156.2(2) . . ?
C13 Co1 C9 121.53(19) . . ?
C12 Co1 C9 68.79(18) . . ?
C16 Co1 C9 161.99(19) . . ?
C14 Co1 C9 108.36(18) . . ?
C10 Co1 C15 109.22(19) . . ?
C11 Co1 C15 122.8(2) . . ?
C17 Co1 C15 68.6(2) . . ?
C13 Co1 C15 68.3(2) . . ?
C12 Co1 C15 157.4(2) . . ?
C16 Co1 C15 40.6(2) . . ?
C14 Co1 C15 40.6(2) . . ?
C9 Co1 C15 125.54(19) . . ?
C10 Co1 C8 67.97(18) . . ?
C11 Co1 C8 68.37(19) . . ?
C17 Co1 C8 120.53(19) . . ?
C13 Co1 C8 106.95(19) . . ?
C12 Co1 C8 40.74(17) . . ?
C16 Co1 C8 156.43(19) . . ?
C14 Co1 C8 124.04(19) . . ?
C9 Co1 C8 40.11(17) . . ?
C15 Co1 C8 161.2(2) . . ?
C6 C1 C2 120.2(4) . . ?
C6 C1 N1 119.2(4) . . ?
C2 C1 N1 120.6(4) . . ?
C7 N1 C1 126.7(4) . . ?
C7 N1 H1 112(4) . . ?
C1 N1 H1 122(4) . . ?
C34 Co2 C28 122.1(2) . . ?
C34 Co2 C27 158.9(2) . . ?
C28 Co2 C27 41.1(2) . . ?
C34 Co2 C31 68.6(2) . . ?
C28 Co2 C31 158.9(2) . . ?
C27 Co2 C31 122.8(2) . . ?
C34 Co2 C33 41.0(2) . . ?
C28 Co2 C33 106.5(2) . . ?
C27 Co2 C33 122.4(2) . . ?
C31 Co2 C33 68.8(2) . . ?
C34 Co2 C30 40.8(2) . . ?
C28 Co2 C30 158.7(2) . . ?
C27 Co2 C30 158.9(2) . . ?
C31 Co2 C30 40.6(2) . . ?
C33 Co2 C30 68.8(2) . . ?
C34 Co2 C29 106.7(2) . . ?
C28 Co2 C29 41.07(19) . . ?
C27 Co2 C29 69.05(19) . . ?
C31 Co2 C29 158.9(2) . . ?
C33 Co2 C29 122.0(2) . . ?
C30 Co2 C29 122.56(19) . . ?
C34 Co2 C26 158.5(2) . . ?
C28 Co2 C26 69.3(2) . . ?
C27 Co2 C26 41.11(18) . . ?
C31 Co2 C26 107.39(19) . . ?
C33 Co2 C26 159.1(2) . . ?
C30 Co2 C26 122.56(19) . . ?
C29 Co2 C26 68.98(18) . . ?
C34 Co2 C32 68.3(2) . . ?
C28 Co2 C32 122.7(2) . . ?
C27 Co2 C32 107.8(2) . . ?
C31 Co2 C32 40.5(2) . . ?
C33 Co2 C32 40.7(2) . . ?
C30 Co2 C32 68.0(2) . . ?
C29 Co2 C32 158.7(2) . . ?
C26 Co2 C32 123.3(2) . . ?
C34 Co2 C25 122.66(19) . . ?
C28 Co2 C25 68.50(19) . . ?
C27 Co2 C25 68.39(18) . . ?
C31 Co2 C25 123.33(18) . . ?
C33 Co2 C25 158.6(2) . . ?
C30 Co2 C25 107.91(18) . . ?
C29 Co2 C25 40.58(17) . . ?
C26 Co2 C25 40.57(16) . . ?
C32 Co2 C25 159.52(19) . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C7 N2 C8 129.4(4) . . ?
C7 N2 H2AA 119(4) . . ?
C8 N2 H2AA 112(4) . . ?
F6A P1A F5A 87.2(6) . . ?
F6A P1A F4A 89.5(6) . . ?
F5A P1A F4A 91.0(5) . . ?
F6A P1A F2A 91.5(6) . . ?
F5A P1A F2A 178.6(8) . . ?
F4A P1A F2A 88.3(5) . . ?
F6A P1A F3A 95.1(6) . . ?
F5A P1A F3A 85.6(5) . . ?
F4A P1A F3A 174.1(7) . . ?
F2A P1A F3A 95.2(6) . . ?
F6A P1A F1A 173.0(8) . . ?
F5A P1A F1A 88.2(6) . . ?
F4A P1A F1A 85.3(5) . . ?
F2A P1A F1A 92.9(6) . . ?
F3A P1A F1A 89.8(6) . . ?
F3B P1B F5B 92.0(11) . . ?
F3B P1B F6B 93.5(10) . . ?
F5B P1B F6B 91.4(11) . . ?
F3B P1B F1B 86.9(10) . . ?
F5B P1B F1B 87.7(11) . . ?
F6B P1B F1B 179.1(14) . . ?
F3B P1B F2B 90.5(10) . . ?
F5B P1B F2B 174.2(14) . . ?
F6B P1B F2B 93.6(11) . . ?
F1B P1B F2B 87.2(11) . . ?
F3B P1B F4B 179.1(13) . . ?
F5B P1B F4B 88.9(10) . . ?
F6B P1B F4B 86.3(10) . . ?
F1B P1B F4B 93.3(11) . . ?
F2B P1B F4B 88.6(10) . . ?
F7 P2 F8 90.2(3) . . ?
F7 P2 F10 180.0(3) . . ?
F8 P2 F10 89.8(3) . . ?
F7 P2 F12 88.7(2) . . ?
F8 P2 F12 91.9(2) . . ?
F10 P2 F12 91.3(2) . . ?
F7 P2 F9 90.4(2) . . ?
F8 P2 F9 90.2(2) . . ?
F10 P2 F9 89.7(2) . . ?
F12 P2 F9 177.7(2) . . ?
F7 P2 F11 89.7(2) . . ?
F8 P2 F11 178.2(2) . . ?
F10 P2 F11 90.3(3) . . ?
F12 P2 F11 89.9(2) . . ?
F9 P2 F11 88.0(2) . . ?
N1 C7 N2 111.3(4) . . ?
N1 C7 S1 124.0(3) . . ?
N2 C7 S1 124.7(3) . . ?
C1 C6 C5 119.5(4) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C25 N4 C24 128.2(3) . . ?
C25 N4 H4A 120(4) . . ?
C24 N4 H4A 110(4) . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N2 C8 C9 131.4(4) . . ?
N2 C8 C12 120.8(4) . . ?
C9 C8 C12 107.7(4) . . ?
N2 C8 Co1 126.4(3) . . ?
C9 C8 Co1 68.4(2) . . ?
C12 C8 Co1 67.5(2) . . ?
C8 C9 C10 107.9(4) . . ?
C8 C9 Co1 71.4(2) . . ?
C10 C9 Co1 68.6(2) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Co1 C9 H9 126.0 . . ?
C9 C10 C11 108.2(4) . . ?
C9 C10 Co1 70.5(2) . . ?
C11 C10 Co1 69.0(3) . . ?
C9 C10 H10 125.9 . . ?
C11 C10 H10 125.9 . . ?
Co1 C10 H10 125.9 . . ?
C12 C11 C10 107.7(4) . . ?
C12 C11 Co1 70.1(3) . . ?
C10 C11 Co1 69.4(3) . . ?
C12 C11 H11 126.2 . . ?
C10 C11 H11 126.2 . . ?
Co1 C11 H11 126.2 . . ?
C11 C12 C8 108.4(4) . . ?
C11 C12 Co1 69.1(3) . . ?
C8 C12 Co1 71.8(2) . . ?
C11 C12 H12 125.8 . . ?
C8 C12 H12 125.8 . . ?
Co1 C12 H12 125.8 . . ?
C24 N3 C18 131.4(4) . . ?
C24 N3 H3A 109(3) . . ?
C18 N3 H3A 120(3) . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C20 C19 C18 121.4(5) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 C21 119.8(5) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 118.7(5) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
C21 C22 C23 122.4(5) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C18 118.6(4) . . ?
C22 C23 H23 120.7 . . ?
C18 C23 H23 120.7 . . ?
N3 C24 N4 110.9(3) . . ?
N3 C24 S2 127.1(3) . . ?
N4 C24 S2 121.9(3) . . ?
N4 C25 C26 130.4(4) . . ?
N4 C25 C29 121.4(4) . . ?
C26 C25 C29 108.1(4) . . ?
N4 C25 Co2 131.1(3) . . ?
C26 C25 Co2 68.5(2) . . ?
C29 C25 Co2 68.4(2) . . ?
C27 C26 C25 107.5(4) . . ?
C27 C26 Co2 68.6(3) . . ?
C25 C26 Co2 70.9(2) . . ?
C27 C26 H26 126.3 . . ?
C25 C26 H26 126.3 . . ?
Co2 C26 H26 126.3 . . ?
C28 C27 C26 108.4(4) . . ?
C28 C27 Co2 69.4(3) . . ?
C26 C27 Co2 70.3(2) . . ?
C28 C27 H27 125.8 . . ?
C26 C27 H27 125.8 . . ?
Co2 C27 H27 125.8 . . ?
C27 C28 C29 108.0(4) . . ?
C27 C28 Co2 69.5(3) . . ?
C29 C28 Co2 70.2(2) . . ?
C27 C28 H28 126.0 . . ?
C29 C28 H28 126.0 . . ?
Co2 C28 H28 126.0 . . ?
C28 C29 C25 107.9(4) . . ?
C28 C29 Co2 68.8(3) . . ?
C25 C29 Co2 71.0(2) . . ?
C28 C29 H29 126.0 . . ?
C25 C29 H29 126.0 . . ?
Co2 C29 H29 126.0 . . ?
C34 C30 C31 107.9(4) . . ?
C34 C30 Co2 69.0(3) . . ?
C31 C30 Co2 69.4(3) . . ?
C34 C30 H30 126.0 . . ?
C31 C30 H30 126.0 . . ?
Co2 C30 H30 126.0 . . ?
C32 C31 C30 107.9(5) . . ?
C32 C31 Co2 70.1(3) . . ?
C30 C31 Co2 70.0(3) . . ?
C32 C31 H31 126.0 . . ?
C30 C31 H31 126.0 . . ?
Co2 C31 H31 126.0 . . ?
C31 C32 C33 108.7(5) . . ?
C31 C32 Co2 69.3(3) . . ?
C33 C32 Co2 69.4(3) . . ?
C31 C32 H32 125.6 . . ?
C33 C32 H32 125.6 . . ?
Co2 C32 H32 125.6 . . ?
C32 C33 C34 107.0(5) . . ?
C32 C33 Co2 69.9(3) . . ?
C34 C33 Co2 69.1(3) . . ?
C32 C33 H33 126.5 . . ?
C34 C33 H33 126.5 . . ?
Co2 C33 H33 126.5 . . ?
C30 C34 C33 108.4(5) . . ?
C30 C34 Co2 70.2(3) . . ?
C33 C34 Co2 69.9(3) . . ?
C30 C34 H34 125.8 . . ?
C33 C34 H34 125.8 . . ?
Co2 C34 H34 125.8 . . ?
C17 C13 C14 108.5(4) . . ?
C17 C13 Co1 69.5(3) . . ?
C14 C13 Co1 70.1(3) . . ?
C17 C13 H13 125.7 . . ?
C14 C13 H13 125.7 . . ?
Co1 C13 H13 125.7 . . ?
C13 C14 C15 107.7(4) . . ?
C13 C14 Co1 69.2(2) . . ?
C15 C14 Co1 70.0(3) . . ?
C13 C14 H14 126.1 . . ?
C15 C14 H14 126.1 . . ?
Co1 C14 H14 126.1 . . ?
C16 C15 C14 107.9(4) . . ?
C16 C15 Co1 69.3(3) . . ?
C14 C15 Co1 69.4(3) . . ?
C16 C15 H15 126.0 . . ?
C14 C15 H15 126.0 . . ?
Co1 C15 H15 126.0 . . ?
C17 C16 C15 108.1(5) . . ?
C17 C16 Co1 69.1(3) . . ?
C15 C16 Co1 70.1(3) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 H16 126.0 . . ?
Co1 C16 H16 126.0 . . ?
C19 C18 C23 119.1(4) . . ?
C19 C18 N3 115.5(4) . . ?
C23 C18 N3 125.3(4) . . ?
C13 C17 C16 107.7(5) . . ?
C13 C17 Co1 69.7(3) . . ?
C16 C17 Co1 70.0(3) . . ?
C13 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
Co1 C17 H17 126.1 . . ?
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 C10 2.020(4) . ?
Co1 C11 2.015(5) . ?
Co1 C17 2.024(4) . ?
Co1 C13 2.027(4) . ?
Co1 C12 2.028(4) . ?
Co1 C16 2.035(5) . ?
Co1 C14 2.038(4) . ?
Co1 C9 2.045(4) . ?
Co1 C15 2.046(5) . ?
Co1 C8 2.085(4) . ?
C1 C6 1.382(6) . ?
C1 C2 1.385(6) . ?
C1 N1 1.426(5) . ?
N1 C7 1.346(5) . ?
N1 H1 0.87(6) . ?
S1 C7 1.664(4) . ?
Co2 C34 2.022(5) . ?
Co2 C28 2.020(5) . ?
Co2 C27 2.021(4) . ?
Co2 C31 2.029(5) . ?
Co2 C33 2.032(5) . ?
Co2 C30 2.038(4) . ?
Co2 C29 2.039(4) . ?
Co2 C26 2.043(4) . ?
Co2 C32 2.039(5) . ?
Co2 C25 2.075(4) . ?
C2 C3 1.383(6) . ?
C2 H2 0.9500 . ?
N2 C7 1.369(6) . ?
N2 C8 1.385(5) . ?
N2 H2AA 0.88(6) . ?
S2 C24 1.659(4) . ?
P1A F6A 1.583(9) . ?
P1A F5A 1.570(9) . ?
P1A F4A 1.592(10) . ?
P1A F2A 1.563(9) . ?
P1A F3A 1.575(10) . ?
P1A F1A 1.609(10) . ?
P1B F3B 1.567(17) . ?
P1B F5B 1.563(17) . ?
P1B F6B 1.540(17) . ?
P1B F1B 1.541(17) . ?
P1B F2B 1.574(17) . ?
P1B F4B 1.597(17) . ?
P2 F7 1.572(4) . ?
P2 F8 1.576(4) . ?
P2 F10 1.581(4) . ?
P2 F12 1.579(3) . ?
P2 F9 1.599(4) . ?
P2 F11 1.608(3) . ?
C6 C5 1.390(6) . ?
C6 H6 0.9500 . ?
C5 C4 1.371(7) . ?
C5 H5 0.9500 . ?
N4 C25 1.387(5) . ?
N4 C24 1.388(5) . ?
N4 H4A 0.91(6) . ?
C4 C3 1.386(6) . ?
C4 H4 0.9500 . ?
C8 C9 1.417(6) . ?
C8 C12 1.432(6) . ?
C9 C10 1.421(6) . ?
C9 H9 1.0000 . ?
C10 C11 1.430(7) . ?
C10 H10 1.0000 . ?
C11 C12 1.408(7) . ?
C11 H11 1.0000 . ?
C12 H12 1.0000 . ?
N3 C24 1.348(5) . ?
N3 C18 1.420(6) . ?
N3 H3A 0.93(4) . ?
C3 H3 0.9500 . ?
C19 C20 1.375(7) . ?
C19 C18 1.383(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(7) . ?
C22 H22 0.9500 . ?
C23 C18 1.398(6) . ?
C23 H23 0.9500 . ?
C25 C26 1.428(6) . ?
C25 C29 1.427(6) . ?
C26 C27 1.427(6) . ?
C26 H26 1.0000 . ?
C27 C28 1.420(7) . ?
C27 H27 1.0000 . ?
C28 C29 1.424(7) . ?
C28 H28 1.0000 . ?
C29 H29 1.0000 . ?
C30 C34 1.414(8) . ?
C30 C31 1.411(7) . ?
C30 H30 1.0000 . ?
C31 C32 1.409(7) . ?
C31 H31 1.0000 . ?
C32 C33 1.415(8) . ?
C32 H32 1.0000 . ?
C33 C34 1.420(7) . ?
C33 H33 1.0000 . ?
C34 H34 1.0000 . ?
C13 C17 1.412(7) . ?
C13 C14 1.414(7) . ?
C13 H13 1.0000 . ?
C14 C15 1.417(7) . ?
C14 H14 1.0000 . ?
C15 C16 1.417(7) . ?
C15 H15 1.0000 . ?
C16 C17 1.417(7) . ?
C16 H16 1.0000 . ?
C17 H17 1.0000 . ?
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
C6 C1 N1 C7 133.6(5) . . . . ?
C2 C1 N1 C7 -49.5(6) . . . . ?
C6 C1 C2 C3 0.7(7) . . . . ?
N1 C1 C2 C3 -176.1(4) . . . . ?
C1 N1 C7 N2 162.8(4) . . . . ?
C1 N1 C7 S1 -18.0(6) . . . . ?
C8 N2 C7 N1 169.1(4) . . . . ?
C8 N2 C7 S1 -10.1(6) . . . . ?
C2 C1 C6 C5 -0.9(7) . . . . ?
N1 C1 C6 C5 175.9(4) . . . . ?
C1 C6 C5 C4 0.2(7) . . . . ?
C6 C5 C4 C3 0.7(7) . . . . ?
C7 N2 C8 C9 -6.0(8) . . . . ?
C7 N2 C8 C12 178.2(4) . . . . ?
C7 N2 C8 Co1 -98.3(5) . . . . ?
N2 C8 C9 C10 -179.2(5) . . . . ?
C12 C8 C9 C10 -3.0(5) . . . . ?
Co1 C8 C9 C10 -59.1(3) . . . . ?
N2 C8 C9 Co1 -120.1(5) . . . . ?
C12 C8 C9 Co1 56.1(3) . . . . ?
C8 C9 C10 C11 1.9(5) . . . . ?
Co1 C9 C10 C11 -59.0(3) . . . . ?
C8 C9 C10 Co1 60.9(3) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
Co1 C10 C11 C12 -60.0(3) . . . . ?
C9 C10 C11 Co1 59.9(3) . . . . ?
C10 C11 C12 C8 -1.8(6) . . . . ?
Co1 C11 C12 C8 -61.3(3) . . . . ?
C10 C11 C12 Co1 59.5(3) . . . . ?
N2 C8 C12 C11 179.7(4) . . . . ?
C9 C8 C12 C11 3.0(5) . . . . ?
Co1 C8 C12 C11 59.6(3) . . . . ?
N2 C8 C12 Co1 120.0(4) . . . . ?
C9 C8 C12 Co1 -56.7(3) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C5 C4 C3 C2 -0.9(7) . . . . ?
C18 C19 C20 C21 0.3(7) . . . . ?
C19 C20 C21 C22 0.4(7) . . . . ?
C20 C21 C22 C23 -1.5(8) . . . . ?
C21 C22 C23 C18 1.8(8) . . . . ?
C18 N3 C24 N4 -171.3(4) . . . . ?
C18 N3 C24 S2 9.3(7) . . . . ?
C25 N4 C24 N3 -173.8(4) . . . . ?
C25 N4 C24 S2 5.6(6) . . . . ?
C24 N4 C25 C26 27.3(7) . . . . ?
C24 N4 C25 C29 -156.4(4) . . . . ?
C24 N4 C25 Co2 -68.7(6) . . . . ?
N4 C25 C26 C27 174.5(4) . . . . ?
C29 C25 C26 C27 -2.2(5) . . . . ?
Co2 C25 C26 C27 -59.1(3) . . . . ?
N4 C25 C26 Co2 -126.3(4) . . . . ?
C29 C25 C26 Co2 56.9(3) . . . . ?
C25 C26 C27 C28 1.5(5) . . . . ?
Co2 C26 C27 C28 -59.1(3) . . . . ?
C25 C26 C27 Co2 60.6(3) . . . . ?
C26 C27 C28 C29 -0.2(5) . . . . ?
Co2 C27 C28 C29 -59.8(3) . . . . ?
C26 C27 C28 Co2 59.6(3) . . . . ?
C27 C28 C29 C25 -1.2(5) . . . . ?
Co2 C28 C29 C25 -60.5(3) . . . . ?
C27 C28 C29 Co2 59.4(3) . . . . ?
N4 C25 C29 C28 -175.0(4) . . . . ?
C26 C25 C29 C28 2.1(5) . . . . ?
Co2 C25 C29 C28 59.1(3) . . . . ?
N4 C25 C29 Co2 125.9(4) . . . . ?
C26 C25 C29 Co2 -57.0(3) . . . . ?
C34 C30 C31 C32 1.8(5) . . . . ?
Co2 C30 C31 C32 60.2(3) . . . . ?
C34 C30 C31 Co2 -58.4(3) . . . . ?
C30 C31 C32 C33 -1.8(6) . . . . ?
Co2 C31 C32 C33 58.3(4) . . . . ?
C30 C31 C32 Co2 -60.1(3) . . . . ?
C31 C32 C33 C34 1.1(6) . . . . ?
Co2 C32 C33 C34 59.4(4) . . . . ?
C31 C32 C33 Co2 -58.3(3) . . . . ?
C31 C30 C34 C33 -1.1(5) . . . . ?
Co2 C30 C34 C33 -59.7(4) . . . . ?
C31 C30 C34 Co2 58.6(3) . . . . ?
C32 C33 C34 C30 0.0(6) . . . . ?
Co2 C33 C34 C30 59.9(3) . . . . ?
C32 C33 C34 Co2 -59.9(3) . . . . ?
C17 C13 C14 C15 0.5(5) . . . . ?
Co1 C13 C14 C15 59.6(3) . . . . ?
C17 C13 C14 Co1 -59.1(3) . . . . ?
C13 C14 C15 C16 -0.4(5) . . . . ?
Co1 C14 C15 C16 58.8(3) . . . . ?
C13 C14 C15 Co1 -59.1(3) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
Co1 C15 C16 C17 58.9(3) . . . . ?
C14 C15 C16 Co1 -58.8(3) . . . . ?
C20 C19 C18 C23 0.0(7) . . . . ?
C20 C19 C18 N3 -179.7(4) . . . . ?
C22 C23 C18 C19 -1.0(7) . . . . ?
C22 C23 C18 N3 178.6(5) . . . . ?
C24 N3 C18 C19 170.3(4) . . . . ?
C24 N3 C18 C23 -9.4(7) . . . . ?
C14 C13 C17 C16 -0.5(5) . . . . ?
Co1 C13 C17 C16 -59.9(3) . . . . ?
C14 C13 C17 Co1 59.4(3) . . . . ?
C15 C16 C17 C13 0.3(5) . . . . ?
Co1 C16 C17 C13 59.8(3) . . . . ?
C15 C16 C17 Co1 -59.5(3) . . . . ?
