#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:49:50 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293125 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/61/7716117.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_7716117
loop_
_publ_author_name
'Ferraz Lobato, Lúcio'
'Ciattini, Samuele'
'Gallo, Angelo'
'Allão Cassaro, Rafael A'
'Sorace, Lorenzo'
'Poneti, Giordano'
_publ_section_title
;
 Thermodynamics of spin crossover in a bis(terpyridine) cobalt(II) complex
 featuring a thioether functionality.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9933
_journal_page_last               9941
_journal_paper_doi               10.1039/d4dt00574k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C44 H34 Co N6 S2 2+, (P F6 1-)2'
_chemical_formula_sum            'C44 H34 Co F12 N6 P2 S2'
_chemical_formula_weight         1059.76
_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_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-02-25 deposited with the CCDC.	2024-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.896(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3621(15)
_cell_length_b                   15.4938(11)
_cell_length_c                   15.9852(12)
_cell_measurement_reflns_used    9714
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      28.3058
_cell_measurement_theta_min      2.3311
_cell_volume                     4327.7(6)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      99(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8-Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1220
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            146720
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.381
_diffrn_reflns_theta_min         1.980
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.8281
_exptl_absorpt_correction_T_min  0.3783
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2148
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         10807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0449
_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)+(0.0615P)²+4.2618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8613
_reflns_number_total             10807
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00574k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7716117.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7716117
_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   0.778
_shelx_estimated_absorpt_t_max   0.961
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_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 0.73689(2) 0.36619(2) 0.26557(2) 0.01254(8) Uani 1 1 d . . . . .
S1 S 1.34981(3) 0.37059(4) 0.37281(4) 0.02009(13) Uani 1 1 d . . . . .
S2 S 0.12261(4) 0.38083(6) -0.07346(6) 0.0430(2) Uani 1 1 d . . . . .
P1 P 0.94373(3) 0.27042(4) 0.57253(4) 0.01774(13) Uani 1 1 d . . . . .
P2 P 0.50646(3) 0.09404(4) 0.22617(4) 0.01571(12) Uani 1 1 d . . . . .
F1 F 0.99480(8) 0.31416(10) 0.66294(9) 0.0241(3) Uani 1 1 d . . . . .
F2 F 1.01799(8) 0.26365(10) 0.54026(10) 0.0266(3) Uani 1 1 d . . . . .
F3 F 0.92642(9) 0.36499(9) 0.52869(9) 0.0261(3) Uani 1 1 d . . . . .
F4 F 0.89267(8) 0.22783(10) 0.48234(9) 0.0262(3) Uani 1 1 d . . . . .
F5 F 0.86979(8) 0.27801(10) 0.60508(9) 0.0244(3) Uani 1 1 d . . . . .
F6 F 0.96146(8) 0.17666(9) 0.61649(10) 0.0263(3) Uani 1 1 d . . . . .
F7 F 0.47624(8) 0.05763(9) 0.30368(9) 0.0230(3) Uani 1 1 d . . . . .
F8 F 0.45566(8) 0.02345(10) 0.16055(9) 0.0263(3) Uani 1 1 d . . . . .
F9 F 0.43672(8) 0.16077(10) 0.19915(11) 0.0300(3) Uani 1 1 d . . . . .
F10 F 0.53689(9) 0.13073(10) 0.14909(10) 0.0295(3) Uani 1 1 d . . . . .
F11 F 0.57688(8) 0.02735(9) 0.25405(10) 0.0257(3) Uani 1 1 d . . . . .
F12 F 0.55782(8) 0.16375(9) 0.29250(9) 0.0224(3) Uani 1 1 d . . . . .
N1 N 0.77058(10) 0.23136(12) 0.26721(12) 0.0141(4) Uani 1 1 d . . . . .
N2 N 0.85529(10) 0.36797(11) 0.31115(12) 0.0138(3) Uani 1 1 d . . . . .
N3 N 0.76514(10) 0.49734(12) 0.30871(13) 0.0167(4) Uani 1 1 d . . . . .
N4 N 0.72653(11) 0.38870(12) 0.12881(12) 0.0159(4) Uani 1 1 d . . . . .
N5 N 0.62036(10) 0.36743(11) 0.20399(12) 0.0134(3) Uani 1 1 d . . . . .
N6 N 0.68774(10) 0.34464(12) 0.36915(12) 0.0148(4) Uani 1 1 d . . . . .
C1 C 0.72355(13) 0.16297(15) 0.25027(15) 0.0169(4) Uani 1 1 d . . . . .
H1 H 0.670140 0.172544 0.237521 0.020 Uiso 1 1 calc R U . . .
C2 C 0.74952(13) 0.07871(15) 0.25055(15) 0.0188(4) Uani 1 1 d . . . . .
H2 H 0.714642 0.031675 0.238478 0.023 Uiso 1 1 calc R U . . .
C11 C 1.22327(12) 0.43598(15) 0.41606(15) 0.0173(4) Uani 1 1 d . . . . .
H11 H 1.256639 0.474006 0.456865 0.021 Uiso 1 1 calc R U . . .
C12 C 1.25260(12) 0.37918(14) 0.36670(15) 0.0164(4) Uani 1 1 d . . . . .
C13 C 1.20218(12) 0.32466(15) 0.30621(15) 0.0179(4) Uani 1 1 d . . . . .
H13 H 1.221254 0.287329 0.270667 0.022 Uiso 1 1 calc R U . . .
C14 C 1.12463(13) 0.32444(15) 0.29748(15) 0.0186(4) Uani 1 1 d . . . . .
H14 H 1.091401 0.285816 0.257266 0.022 Uiso 1 1 calc R U . . .
C15 C 1.39587(15) 0.4543(2) 0.4474(2) 0.0345(7) Uani 1 1 d . . . . .
H15A H 1.450823 0.453947 0.454588 0.052 Uiso 1 1 calc R U . . .
H15B H 1.374112 0.510256 0.424006 0.052 Uiso 1 1 calc R U . . .
H15C H 1.387904 0.444437 0.504541 0.052 Uiso 1 1 calc R U . . .
C16 C 0.97048(12) 0.45078(14) 0.34680(15) 0.0166(4) Uani 1 1 d . . . . .
H16 H 0.995377 0.504970 0.361253 0.020 Uiso 1 1 calc R U . . .
C17 C 0.89200(12) 0.44340(14) 0.33323(14) 0.0150(4) Uani 1 1 d . . . . .
C18 C 0.84077(12) 0.51561(14) 0.33990(15) 0.0154(4) Uani 1 1 d . . . . .
C19 C 0.86795(13) 0.59393(15) 0.37871(17) 0.0216(5) Uani 1 1 d . . . . .
H19 H 0.921397 0.604510 0.401190 0.026 Uiso 1 1 calc R U . . .
C20 C 0.81563(14) 0.65679(16) 0.38418(18) 0.0253(5) Uani 1 1 d . . . . .
H20 H 0.832851 0.710899 0.410907 0.030 Uiso 1 1 calc R U . . .
C21 C 0.73816(14) 0.63965(15) 0.35024(18) 0.0248(5) Uani 1 1 d . . . . .
H21 H 0.701424 0.682178 0.352104 0.030 Uiso 1 1 calc R U . . .
C22 C 0.71512(13) 0.55933(15) 0.31348(17) 0.0226(5) Uani 1 1 d . . . . .
H22 H 0.661894 0.547497 0.290725 0.027 Uiso 1 1 calc R U . . .
C23 C 0.78402(13) 0.39504(15) 0.09406(15) 0.0176(4) Uani 1 1 d . . . . .
H23 H 0.835121 0.390612 0.131914 0.021 Uiso 1 1 calc R U . . .
C24 C 0.77182(14) 0.40785(15) 0.00484(16) 0.0207(5) Uani 1 1 d . . . . .
H24 H 0.813806 0.410636 -0.017992 0.025 Uiso 1 1 calc R U . . .
C25 C 0.69784(14) 0.41646(15) -0.05016(15) 0.0199(5) Uani 1 1 d . . . . .
H25 H 0.688178 0.426505 -0.111242 0.024 Uiso 1 1 calc R U . . .
C26 C 0.63758(13) 0.41022(15) -0.01491(15) 0.0182(4) Uani 1 1 d . . . . .
H26 H 0.586174 0.416244 -0.051491 0.022 Uiso 1 1 calc R U . . .
C27 C 0.65366(12) 0.39510(14) 0.07434(14) 0.0142(4) Uani 1 1 d . . . . .
C28 C 0.59318(12) 0.38191(14) 0.11711(14) 0.0140(4) Uani 1 1 d . . . . .
C29 C 0.51525(12) 0.38165(14) 0.07312(15) 0.0161(4) Uani 1 1 d . . . . .
H29 H 0.497216 0.393042 0.011789 0.019 Uiso 1 1 calc R U . . .
C30 C 0.46316(12) 0.36454(14) 0.11930(15) 0.0161(4) Uani 1 1 d . . . . .
C31 C 0.37957(13) 0.36406(14) 0.07399(16) 0.0182(4) Uani 1 1 d . . . . .
C32 C 0.34984(14) 0.35563(16) -0.01783(17) 0.0245(5) Uani 1 1 d . . . . .
H32 H 0.383738 0.346362 -0.051447 0.029 Uiso 1 1 calc R U . . .
C33 C 0.27184(14) 0.36065(18) -0.05994(18) 0.0297(6) Uani 1 1 d . . . . .
H33 H 0.253088 0.355522 -0.122121 0.036 Uiso 1 1 calc R U . . .
C34 C 0.22040(14) 0.37311(16) -0.01251(19) 0.0263(5) Uani 1 1 d . . . . .
C35 C 0.07819(15) 0.4180(2) 0.0057(3) 0.0439(8) Uani 1 1 d . . . . .
H35A H 0.022985 0.424218 -0.022753 0.066 Uiso 1 1 calc R U . . .
H35B H 0.087375 0.376066 0.053737 0.066 Uiso 1 1 calc R U . . .
H35C H 0.099998 0.473913 0.029246 0.066 Uiso 1 1 calc R U . . .
C36 C 0.24882(14) 0.37967(15) 0.07880(18) 0.0240(5) Uani 1 1 d . . . . .
H36 H 0.214585 0.387127 0.112315 0.029 Uiso 1 1 calc R U . . .
C37 C 0.32739(13) 0.37530(14) 0.12095(17) 0.0199(5) Uani 1 1 d . . . . .
H37 H 0.345946 0.380082 0.183171 0.024 Uiso 1 1 calc R U . . .
C38 C 0.49284(12) 0.34928(14) 0.20929(15) 0.0153(4) Uani 1 1 d . . . . .
H38 H 0.459446 0.336702 0.242789 0.018 Uiso 1 1 calc R U . . .
C39 C 0.57141(12) 0.35251(13) 0.24989(14) 0.0140(4) Uani 1 1 d . . . . .
C40 C 0.61021(12) 0.34001(13) 0.34511(14) 0.0141(4) Uani 1 1 d . . . . .
C41 C 0.57196(13) 0.32550(15) 0.40647(15) 0.0175(4) Uani 1 1 d . . . . .
H41 H 0.517689 0.322146 0.388475 0.021 Uiso 1 1 calc R U . . .
C42 C 0.61389(14) 0.31598(15) 0.49420(15) 0.0200(5) Uani 1 1 d . . . . .
H42 H 0.588665 0.306600 0.537145 0.024 Uiso 1 1 calc R U . . .
C43 C 0.69306(14) 0.32030(16) 0.51868(15) 0.0215(5) Uani 1 1 d . . . . .
H43 H 0.722979 0.313438 0.578413 0.026 Uiso 1 1 calc R U . . .
C44 C 0.72766(13) 0.33485(16) 0.45403(15) 0.0197(5) Uani 1 1 d . . . . .
H44 H 0.781909 0.338003 0.470728 0.024 Uiso 1 1 calc R U . . .
C3 C 0.82754(13) 0.06476(15) 0.26887(15) 0.0187(4) Uani 1 1 d . . . . .
H3 H 0.846874 0.007886 0.268871 0.022 Uiso 1 1 calc R U . . .
C4 C 0.87675(13) 0.13458(14) 0.28710(15) 0.0168(4) Uani 1 1 d . . . . .
H4 H 0.930353 0.126232 0.300292 0.020 Uiso 1 1 calc R U . . .
C5 C 0.84680(12) 0.21738(14) 0.28591(13) 0.0135(4) Uani 1 1 d . . . . .
C6 C 0.89443(12) 0.29635(14) 0.30650(14) 0.0137(4) Uani 1 1 d . . . . .
C7 C 0.97301(12) 0.29853(14) 0.32028(14) 0.0151(4) Uani 1 1 d . . . . .
H7 H 1.000079 0.246991 0.317148 0.018 Uiso 1 1 calc R U . . .
C8 C 1.01183(12) 0.37752(14) 0.33883(14) 0.0143(4) Uani 1 1 d . . . . .
C9 C 1.09486(12) 0.38076(14) 0.34753(15) 0.0162(4) Uani 1 1 d . . . . .
C10 C 1.14495(12) 0.43694(15) 0.40551(15) 0.0172(4) Uani 1 1 d . . . . .
H10 H 1.125441 0.476694 0.438523 0.021 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N5 Co1 N2 172.44(7) . . ?
N5 Co1 N6 75.44(7) . . ?
N2 Co1 N6 112.12(7) . . ?
N5 Co1 N3 104.84(7) . . ?
N2 Co1 N3 75.61(7) . . ?
N6 Co1 N3 90.96(7) . . ?
N5 Co1 N4 76.12(7) . . ?
N2 Co1 N4 96.33(7) . . ?
N6 Co1 N4 151.55(7) . . ?
N3 Co1 N4 96.26(7) . . ?
N5 Co1 N1 105.31(7) . . ?
N2 Co1 N1 75.21(7) . . ?
N6 Co1 N1 91.54(7) . . ?
N3 Co1 N1 149.39(7) . . ?
N4 Co1 N1 95.93(7) . . ?
C12 S1 C15 104.21(12) . . ?
C34 S2 C35 103.76(14) . . ?
F5 P1 F4 90.14(8) . . ?
F5 P1 F2 179.50(9) . . ?
F4 P1 F2 90.22(8) . . ?
F5 P1 F6 90.14(8) . . ?
F4 P1 F6 90.30(8) . . ?
F2 P1 F6 90.20(8) . . ?
F5 P1 F1 89.75(8) . . ?
F4 P1 F1 179.46(10) . . ?
F2 P1 F1 89.88(8) . . ?
F6 P1 F1 90.23(8) . . ?
F5 P1 F3 90.05(8) . . ?
F4 P1 F3 90.03(8) . . ?
F2 P1 F3 89.61(8) . . ?
F6 P1 F3 179.63(10) . . ?
F1 P1 F3 89.45(8) . . ?
F9 P2 F12 90.15(8) . . ?
F9 P2 F8 90.44(8) . . ?
F12 P2 F8 179.34(9) . . ?
F9 P2 F10 90.14(9) . . ?
F12 P2 F10 89.79(8) . . ?
F8 P2 F10 90.53(8) . . ?
F9 P2 F11 179.55(10) . . ?
F12 P2 F11 89.44(8) . . ?
F8 P2 F11 89.98(8) . . ?
F10 P2 F11 90.02(9) . . ?
F9 P2 F7 89.86(8) . . ?
F12 P2 F7 89.94(8) . . ?
F8 P2 F7 89.75(8) . . ?
F10 P2 F7 179.73(10) . . ?
F11 P2 F7 89.97(8) . . ?
C1 N1 C5 118.38(19) . . ?
C1 N1 Co1 126.37(15) . . ?
C5 N1 Co1 115.24(14) . . ?
C6 N2 C17 120.19(18) . . ?
C6 N2 Co1 119.60(14) . . ?
C17 N2 Co1 119.53(14) . . ?
C22 N3 C18 118.05(19) . . ?
C22 N3 Co1 126.05(15) . . ?
C18 N3 Co1 115.69(14) . . ?
C23 N4 C27 118.42(19) . . ?
C23 N4 Co1 126.53(15) . . ?
C27 N4 Co1 115.03(14) . . ?
C28 N5 C39 119.69(19) . . ?
C28 N5 Co1 119.78(14) . . ?
C39 N5 Co1 120.52(15) . . ?
C44 N6 C40 118.76(19) . . ?
C44 N6 Co1 124.89(15) . . ?
C40 N6 Co1 116.35(14) . . ?
N1 C1 C2 122.9(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.6(2) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C10 C11 C12 120.0(2) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 118.9(2) . . ?
C11 C12 S1 125.20(17) . . ?
C13 C12 S1 115.90(17) . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C9 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
S1 C15 H15A 109.5 . . ?
S1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 C17 119.0(2) . . ?
C8 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
N2 C17 C16 121.6(2) . . ?
N2 C17 C18 113.38(18) . . ?
C16 C17 C18 125.0(2) . . ?
N3 C18 C19 122.4(2) . . ?
N3 C18 C17 114.61(19) . . ?
C19 C18 C17 122.9(2) . . ?
C18 C19 C20 118.8(2) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 119.2(2) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C20 C21 C22 118.8(2) . . ?
C20 C21 H21 120.6 . . ?
C22 C21 H21 120.6 . . ?
N3 C22 C21 122.7(2) . . ?
N3 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
N4 C23 C24 122.5(2) . . ?
N4 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C25 C24 C23 119.0(2) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 119.0(2) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 119.0(2) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
N4 C27 C26 121.9(2) . . ?
N4 C27 C28 115.06(18) . . ?
C26 C27 C28 123.0(2) . . ?
N5 C28 C29 121.4(2) . . ?
N5 C28 C27 113.96(18) . . ?
C29 C28 C27 124.57(19) . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C38 C30 C29 117.5(2) . . ?
C38 C30 C31 121.4(2) . . ?
C29 C30 C31 121.0(2) . . ?
C37 C31 C32 117.5(2) . . ?
C37 C31 C30 121.0(2) . . ?
C32 C31 C30 121.5(2) . . ?
C33 C32 C31 120.9(2) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 121.0(2) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C33 C34 C36 118.7(2) . . ?
C33 C34 S2 117.0(2) . . ?
C36 C34 S2 124.3(2) . . ?
S2 C35 H35A 109.5 . . ?
S2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
S2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C34 120.1(2) . . ?
C37 C36 H36 120.0 . . ?
C34 C36 H36 120.0 . . ?
C36 C37 C31 121.7(2) . . ?
C36 C37 H37 119.2 . . ?
C31 C37 H37 119.2 . . ?
C39 C38 C30 119.8(2) . . ?
C39 C38 H38 120.1 . . ?
C30 C38 H38 120.1 . . ?
N5 C39 C38 121.6(2) . . ?
N5 C39 C40 113.10(18) . . ?
C38 C39 C40 125.29(19) . . ?
N6 C40 C41 121.5(2) . . ?
N6 C40 C39 114.53(18) . . ?
C41 C40 C39 123.98(19) . . ?
C42 C41 C40 119.2(2) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C41 C42 C43 119.3(2) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C42 C43 C44 118.6(2) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
N6 C44 C43 122.7(2) . . ?
N6 C44 H44 118.7 . . ?
C43 C44 H44 118.7 . . ?
C4 C3 C2 119.2(2) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.76(19) . . ?
N1 C5 C6 114.59(18) . . ?
C4 C5 C6 123.63(19) . . ?
N2 C6 C7 121.3(2) . . ?
N2 C6 C5 114.04(18) . . ?
C7 C6 C5 124.62(19) . . ?
C6 C7 C8 119.3(2) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C16 C8 C7 118.35(19) . . ?
C16 C8 C9 122.37(19) . . ?
C7 C8 C9 119.27(19) . . ?
C10 C9 C14 118.4(2) . . ?
C10 C9 C8 122.1(2) . . ?
C14 C9 C8 119.5(2) . . ?
C9 C10 C11 121.3(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
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 N5 2.0624(18) . ?
Co1 N2 2.0699(18) . ?
Co1 N6 2.1415(18) . ?
Co1 N3 2.1573(19) . ?
Co1 N4 2.1637(19) . ?
Co1 N1 2.1765(18) . ?
S1 C12 1.762(2) . ?
S1 C15 1.788(3) . ?
S2 C34 1.764(3) . ?
S2 C35 1.798(3) . ?
P1 F5 1.6005(15) . ?
P1 F4 1.6008(15) . ?
P1 F2 1.6027(15) . ?
P1 F6 1.6029(15) . ?
P1 F1 1.6107(15) . ?
P1 F3 1.6131(15) . ?
P2 F9 1.5986(15) . ?
P2 F12 1.6017(14) . ?
P2 F8 1.6018(15) . ?
P2 F10 1.6052(15) . ?
P2 F11 1.6075(15) . ?
P2 F7 1.6075(14) . ?
N1 C1 1.341(3) . ?
N1 C5 1.356(3) . ?
N2 C6 1.337(3) . ?
N2 C17 1.341(3) . ?
N3 C22 1.347(3) . ?
N3 C18 1.353(3) . ?
N4 C23 1.339(3) . ?
N4 C27 1.357(3) . ?
N5 C28 1.342(3) . ?
N5 C39 1.343(3) . ?
N6 C44 1.338(3) . ?
N6 C40 1.358(3) . ?
C1 C2 1.389(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C11 C10 1.396(3) . ?
C11 C12 1.396(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(3) . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C9 1.403(3) . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C8 1.393(3) . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.486(3) . ?
C18 C19 1.384(3) . ?
C19 C20 1.390(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.486(3) . ?
C28 C29 1.387(3) . ?
C29 C30 1.401(3) . ?
C29 H29 0.9500 . ?
C30 C38 1.393(3) . ?
C30 C31 1.482(3) . ?
C31 C37 1.398(3) . ?
C31 C32 1.406(3) . ?
C32 C33 1.385(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(4) . ?
C33 H33 0.9500 . ?
C34 C36 1.395(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.394(3) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.389(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.482(3) . ?
C40 C41 1.389(3) . ?
C41 C42 1.385(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.386(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.481(3) . ?
C6 C7 1.392(3) . ?
C7 C8 1.401(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.489(3) . ?
C9 C10 1.392(3) . ?
C10 H10 0.9500 . ?
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
C5 N1 C1 C2 -0.4(3) . . . . ?
Co1 N1 C1 C2 178.36(16) . . . . ?
N1 C1 C2 C3 -0.2(3) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C10 C11 C12 S1 -179.99(18) . . . . ?
C15 S1 C12 C11 -4.2(2) . . . . ?
C15 S1 C12 C13 175.0(2) . . . . ?
C11 C12 C13 C14 -2.4(3) . . . . ?
S1 C12 C13 C14 178.37(18) . . . . ?
C12 C13 C14 C9 1.8(4) . . . . ?
C6 N2 C17 C16 3.9(3) . . . . ?
Co1 N2 C17 C16 -166.62(16) . . . . ?
C6 N2 C17 C18 -177.00(19) . . . . ?
Co1 N2 C17 C18 12.5(2) . . . . ?
C8 C16 C17 N2 -1.3(3) . . . . ?
C8 C16 C17 C18 179.7(2) . . . . ?
C22 N3 C18 C19 2.2(3) . . . . ?
Co1 N3 C18 C19 -172.83(18) . . . . ?
C22 N3 C18 C17 179.2(2) . . . . ?
Co1 N3 C18 C17 4.2(2) . . . . ?
N2 C17 C18 N3 -10.6(3) . . . . ?
C16 C17 C18 N3 168.5(2) . . . . ?
N2 C17 C18 C19 166.4(2) . . . . ?
C16 C17 C18 C19 -14.5(4) . . . . ?
N3 C18 C19 C20 -1.4(4) . . . . ?
C17 C18 C19 C20 -178.2(2) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 C22 1.4(4) . . . . ?
C18 N3 C22 C21 -1.2(4) . . . . ?
Co1 N3 C22 C21 173.28(19) . . . . ?
C20 C21 C22 N3 -0.6(4) . . . . ?
C27 N4 C23 C24 0.0(3) . . . . ?
Co1 N4 C23 C24 178.63(17) . . . . ?
N4 C23 C24 C25 1.6(4) . . . . ?
C23 C24 C25 C26 -1.4(3) . . . . ?
C24 C25 C26 C27 -0.3(3) . . . . ?
C23 N4 C27 C26 -1.8(3) . . . . ?
Co1 N4 C27 C26 179.42(17) . . . . ?
C23 N4 C27 C28 176.34(19) . . . . ?
Co1 N4 C27 C28 -2.5(2) . . . . ?
C25 C26 C27 N4 2.0(3) . . . . ?
C25 C26 C27 C28 -176.0(2) . . . . ?
C39 N5 C28 C29 -0.2(3) . . . . ?
Co1 N5 C28 C29 178.78(16) . . . . ?
C39 N5 C28 C27 -178.45(18) . . . . ?
Co1 N5 C28 C27 0.5(2) . . . . ?
N4 C27 C28 N5 1.4(3) . . . . ?
C26 C27 C28 N5 179.5(2) . . . . ?
N4 C27 C28 C29 -176.9(2) . . . . ?
C26 C27 C28 C29 1.2(3) . . . . ?
N5 C28 C29 C30 -1.1(3) . . . . ?
C27 C28 C29 C30 177.0(2) . . . . ?
C28 C29 C30 C38 0.7(3) . . . . ?
C28 C29 C30 C31 179.8(2) . . . . ?
C38 C30 C31 C37 20.2(3) . . . . ?
C29 C30 C31 C37 -158.9(2) . . . . ?
C38 C30 C31 C32 -162.3(2) . . . . ?
C29 C30 C31 C32 18.7(3) . . . . ?
C37 C31 C32 C33 1.7(4) . . . . ?
C30 C31 C32 C33 -175.9(2) . . . . ?
C31 C32 C33 C34 -0.8(4) . . . . ?
C32 C33 C34 C36 -0.6(4) . . . . ?
C32 C33 C34 S2 178.6(2) . . . . ?
C35 S2 C34 C33 -168.7(2) . . . . ?
C35 S2 C34 C36 10.5(3) . . . . ?
C33 C34 C36 C37 1.1(4) . . . . ?
S2 C34 C36 C37 -178.07(19) . . . . ?
C34 C36 C37 C31 -0.2(4) . . . . ?
C32 C31 C37 C36 -1.2(3) . . . . ?
C30 C31 C37 C36 176.5(2) . . . . ?
C29 C30 C38 C39 0.8(3) . . . . ?
C31 C30 C38 C39 -178.29(19) . . . . ?
C28 N5 C39 C38 1.8(3) . . . . ?
Co1 N5 C39 C38 -177.15(15) . . . . ?
C28 N5 C39 C40 -178.51(18) . . . . ?
Co1 N5 C39 C40 2.5(2) . . . . ?
C30 C38 C39 N5 -2.1(3) . . . . ?
C30 C38 C39 C40 178.2(2) . . . . ?
C44 N6 C40 C41 0.0(3) . . . . ?
Co1 N6 C40 C41 179.44(16) . . . . ?
C44 N6 C40 C39 179.44(19) . . . . ?
Co1 N6 C40 C39 -1.2(2) . . . . ?
N5 C39 C40 N6 -0.8(3) . . . . ?
C38 C39 C40 N6 178.9(2) . . . . ?
N5 C39 C40 C41 178.6(2) . . . . ?
C38 C39 C40 C41 -1.7(3) . . . . ?
N6 C40 C41 C42 0.3(3) . . . . ?
C39 C40 C41 C42 -179.0(2) . . . . ?
C40 C41 C42 C43 -0.6(3) . . . . ?
C41 C42 C43 C44 0.6(3) . . . . ?
C40 N6 C44 C43 -0.1(3) . . . . ?
Co1 N6 C44 C43 -179.46(18) . . . . ?
C42 C43 C44 N6 -0.2(4) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C1 N1 C5 C4 0.6(3) . . . . ?
Co1 N1 C5 C4 -178.33(16) . . . . ?
C1 N1 C5 C6 -178.14(18) . . . . ?
Co1 N1 C5 C6 3.0(2) . . . . ?
C3 C4 C5 N1 -0.1(3) . . . . ?
C3 C4 C5 C6 178.5(2) . . . . ?
C17 N2 C6 C7 -3.0(3) . . . . ?
Co1 N2 C6 C7 167.49(16) . . . . ?
C17 N2 C6 C5 176.99(18) . . . . ?
Co1 N2 C6 C5 -12.6(2) . . . . ?
N1 C5 C6 N2 5.7(3) . . . . ?
C4 C5 C6 N2 -172.9(2) . . . . ?
N1 C5 C6 C7 -174.3(2) . . . . ?
C4 C5 C6 C7 7.0(3) . . . . ?
N2 C6 C7 C8 -0.4(3) . . . . ?
C5 C6 C7 C8 179.6(2) . . . . ?
C17 C16 C8 C7 -2.1(3) . . . . ?
C17 C16 C8 C9 176.7(2) . . . . ?
C6 C7 C8 C16 2.9(3) . . . . ?
C6 C7 C8 C9 -175.86(19) . . . . ?
C13 C14 C9 C10 0.4(3) . . . . ?
C13 C14 C9 C8 -178.3(2) . . . . ?
C16 C8 C9 C10 34.8(3) . . . . ?
C7 C8 C9 C10 -146.5(2) . . . . ?
C16 C8 C9 C14 -146.6(2) . . . . ?
C7 C8 C9 C14 32.1(3) . . . . ?
C14 C9 C10 C11 -1.9(3) . . . . ?
C8 C9 C10 C11 176.7(2) . . . . ?
C12 C11 C10 C9 1.3(3) . . . . ?
