#------------------------------------------------------------------------------
#$Date: 2021-01-07 08:32:53 +0200 (Thu, 07 Jan 2021) $
#$Revision: 260793 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705270.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_7705270
loop_
_publ_author_name
'Kephart, Jonathan A.'
'Boggiano, Andrew C.'
'Kaminsky, Werner'
'Velian, Alexandra'
_publ_section_title
;
 Inorganic clusters as metalloligands: ligand effects on the synthesis and
 properties of ternary nanopropeller clusters.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16464
_journal_page_last               16473
_journal_paper_doi               10.1039/d0dt02416c
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C90 H108 Co6 N6 P6 Se8, F6 P'
_chemical_formula_sum            'C90 H108 Co6 F6 N6 P7 Se8'
_chemical_formula_weight         2589.87
_chemical_name_systematic        '[Co6Se8(Ph2PNHiPr)6][PF6]'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2018-02-07T13:17:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2020-07-06 deposited with the CCDC.	2020-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                112.912(3)
_cell_angle_beta                 112.532(3)
_cell_angle_gamma                99.092(3)
_cell_formula_units_Z            1
_cell_length_a                   14.2628(8)
_cell_length_b                   14.2802(9)
_cell_length_c                   15.0757(9)
_cell_measurement_reflns_used    537
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.83
_cell_measurement_theta_min      2.51
_cell_measurement_wavelength     0.71073
_cell_volume                     2436.2(3)
_computing_cell_refinement       'SAINT V8.34A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23511
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.658
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.16
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1283
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     581
_refine_ls_number_reflns         12050
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0383P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0861
_reflns_Friedel_coverage         0
_reflns_number_gt                8381
_reflns_number_total             12050
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02416c2.cif
_cod_data_source_block           shelx_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7705267--7705273.cif.'
_cod_original_cell_volume        2436.1(3)
_cod_database_code               7705270
_shelx_estimated_absorpt_t_min   0.556
_shelx_estimated_absorpt_t_max   0.759
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 1.0890(3) 0.7969(3) 0.8841(3) 0.0145(8) Uani 1 1 d . . . . .
C2 C 1.0328(3) 0.7546(3) 0.9264(3) 0.0200(8) Uani 1 1 d . . . . .
H2 H 0.956 0.7182 0.8841 0.024 Uiso 1 1 calc R U . . .
C3 C 1.0893(3) 0.7657(3) 1.0305(3) 0.0254(9) Uani 1 1 d . . . . .
H3 H 1.0503 0.739 1.0598 0.03 Uiso 1 1 calc R U . . .
C4 C 1.2007(3) 0.8146(3) 1.0915(3) 0.0250(9) Uani 1 1 d . . . . .
H4 H 1.2382 0.8226 1.163 0.03 Uiso 1 1 calc R U . . .
C5 C 1.2577(3) 0.8520(3) 1.0487(3) 0.0235(9) Uani 1 1 d . . . . .
H5 H 1.335 0.8825 1.0889 0.028 Uiso 1 1 calc R U . . .
C6 C 1.2016(3) 0.8449(3) 0.9459(3) 0.0194(8) Uani 1 1 d . . . . .
H6 H 1.2411 0.8733 0.9179 0.023 Uiso 1 1 calc R U . . .
C7 C 0.8998(3) 0.8223(3) 0.7456(3) 0.0160(8) Uani 1 1 d . . . . .
C8 C 0.8918(3) 0.8772(3) 0.8398(3) 0.0234(9) Uani 1 1 d . . . . .
H8 H 0.945 0.8893 0.9088 0.028 Uiso 1 1 calc R U . . .
C9 C 0.8068(3) 0.9146(3) 0.8340(4) 0.0311(10) Uani 1 1 d . . . . .
H9 H 0.8005 0.9492 0.8985 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7311(3) 0.9017(3) 0.7352(3) 0.0291(10) Uani 1 1 d . . . . .
H10 H 0.6737 0.9285 0.7318 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7396(3) 0.8498(3) 0.6416(3) 0.0260(9) Uani 1 1 d . . . . .
H11 H 0.6881 0.841 0.5734 0.031 Uiso 1 1 calc R U . . .
C12 C 0.8234(3) 0.8106(3) 0.6469(3) 0.0217(9) Uani 1 1 d . . . . .
H12 H 0.8288 0.7751 0.582 0.026 Uiso 1 1 calc R U . . .
C13 C 1.1234(3) 1.0099(3) 0.8344(3) 0.0213(9) Uani 1 1 d . . . . .
H13 H 1.1158 1.0157 0.8994 0.026 Uiso 1 1 calc R U . . .
C14 C 1.2393(3) 1.0776(3) 0.8757(4) 0.0315(10) Uani 1 1 d . . . . .
H14A H 1.2895 1.0496 0.9141 0.047 Uiso 1 1 calc R U . . .
H14B H 1.2554 1.1537 0.9268 0.047 Uiso 1 1 calc R U . . .
H14C H 1.248 1.0733 0.813 0.047 Uiso 1 1 calc R U . . .
C15 C 1.0438(3) 1.0530(3) 0.7759(4) 0.0308(10) Uani 1 1 d . . . . .
H15A H 1.0498 1.0474 0.7116 0.046 Uiso 1 1 calc R U . . .
H15B H 1.0609 1.1295 0.8267 0.046 Uiso 1 1 calc R U . . .
H15C H 0.9694 1.0098 0.7517 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6553(3) 0.3924(3) 0.5460(3) 0.0179(8) Uani 1 1 d . . . . .
C17 C 0.5521(3) 0.3338(3) 0.5210(3) 0.0279(10) Uani 1 1 d . . . . .
H17 H 0.5203 0.2573 0.4719 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4959(3) 0.3874(3) 0.5682(4) 0.0333(11) Uani 1 1 d . . . . .
H18 H 0.4253 0.3475 0.5504 0.04 Uiso 1 1 calc R U . . .
C19 C 0.5420(3) 0.4978(3) 0.6404(4) 0.0299(10) Uani 1 1 d . . . . .
H19 H 0.5031 0.5337 0.6721 0.036 Uiso 1 1 calc R U . . .
C20 C 0.6443(3) 0.5564(3) 0.6670(3) 0.0269(10) Uani 1 1 d . . . . .
H20 H 0.6761 0.6326 0.7173 0.032 Uiso 1 1 calc R U . . .
C21 C 0.7010(3) 0.5038(3) 0.6199(3) 0.0209(8) Uani 1 1 d . . . . .
H21 H 0.7717 0.5444 0.6386 0.025 Uiso 1 1 calc R U . . .
C22 C 0.6255(3) 0.2193(3) 0.3458(3) 0.0174(8) Uani 1 1 d . . . . .
C23 C 0.6297(3) 0.1172(3) 0.2931(3) 0.0230(9) Uani 1 1 d . . . . .
H23 H 0.6823 0.0955 0.3337 0.028 Uiso 1 1 calc R U . . .
C24 C 0.5578(3) 0.0462(4) 0.1816(3) 0.0316(10) Uani 1 1 d . . . . .
H24 H 0.562 -0.0232 0.1463 0.038 Uiso 1 1 calc R U . . .
C25 C 0.4810(3) 0.0761(3) 0.1223(3) 0.0306(10) Uani 1 1 d . . . . .
H25 H 0.4318 0.0277 0.046 0.037 Uiso 1 1 calc R U . . .
C26 C 0.4755(3) 0.1770(4) 0.1744(3) 0.0306(10) Uani 1 1 d . . . . .
H26 H 0.4216 0.1976 0.1338 0.037 Uiso 1 1 calc R U . . .
C27 C 0.5474(3) 0.2484(3) 0.2846(3) 0.0256(9) Uani 1 1 d . . . . .
H27 H 0.5434 0.3181 0.319 0.031 Uiso 1 1 calc R U . . .
C28 C 0.8450(3) 0.2639(3) 0.6456(3) 0.0197(8) Uani 1 1 d . . . . .
H28 H 0.9113 0.3114 0.6545 0.024 Uiso 1 1 calc R U . . .
C29 C 0.8642(3) 0.1619(3) 0.6438(3) 0.0274(10) Uani 1 1 d . . . . .
H29A H 0.8006 0.1143 0.6361 0.041 Uiso 1 1 calc R U . . .
H29B H 0.9286 0.1821 0.7129 0.041 Uiso 1 1 calc R U . . .
H29C H 0.8757 0.1233 0.5814 0.041 Uiso 1 1 calc R U . . .
C30 C 0.8281(4) 0.3281(3) 0.7420(3) 0.0316(10) Uani 1 1 d . . . . .
H30A H 0.816 0.3933 0.7404 0.047 Uiso 1 1 calc R U . . .
H30B H 0.8928 0.35 0.8115 0.047 Uiso 1 1 calc R U . . .
H30C H 0.7645 0.2826 0.7362 0.047 Uiso 1 1 calc R U . . .
C31 C 0.7645(3) 0.6815(3) 0.3103(3) 0.0197(8) Uani 1 1 d . . . . .
C32 C 0.6657(3) 0.6796(3) 0.3069(3) 0.0247(9) Uani 1 1 d . . . . .
H32 H 0.6104 0.6118 0.276 0.03 Uiso 1 1 calc R U . . .
C33 C 0.6464(3) 0.7756(4) 0.3480(4) 0.0330(11) Uani 1 1 d . . . . .
H33 H 0.5779 0.7731 0.344 0.04 Uiso 1 1 calc R U . . .
C34 C 0.7271(3) 0.8752(3) 0.3950(4) 0.0299(10) Uani 1 1 d . . . . .
H34 H 0.7142 0.941 0.4235 0.036 Uiso 1 1 calc R U . . .
C35 C 0.8261(3) 0.8782(3) 0.4001(3) 0.0293(10) Uani 1 1 d . . . . .
H35 H 0.8815 0.9464 0.4323 0.035 Uiso 1 1 calc R U . . .
C36 C 0.8456(3) 0.7823(3) 0.3585(3) 0.0196(8) Uani 1 1 d . . . . .
H36 H 0.9143 0.7853 0.3627 0.024 Uiso 1 1 calc R U . . .
C37 C 0.8193(3) 0.5631(3) 0.1487(3) 0.0175(8) Uani 1 1 d . . . . .
C38 C 0.8062(3) 0.6413(3) 0.1163(3) 0.0237(9) Uani 1 1 d . . . . .
H38 H 0.7865 0.6985 0.154 0.028 Uiso 1 1 calc R U . . .
C39 C 0.8217(3) 0.6362(3) 0.0291(3) 0.0276(10) Uani 1 1 d . . . . .
H39 H 0.8115 0.6896 0.0075 0.033 Uiso 1 1 calc R U . . .
C40 C 0.8514(3) 0.5557(3) -0.0261(3) 0.0288(10) Uani 1 1 d . . . . .
H40 H 0.862 0.5531 -0.0854 0.035 Uiso 1 1 calc R U . . .
C41 C 0.8657(4) 0.4779(3) 0.0061(3) 0.0329(11) Uani 1 1 d . . . . .
H41 H 0.8872 0.4221 -0.031 0.039 Uiso 1 1 calc R U . . .
C42 C 0.8491(3) 0.4802(3) 0.0913(3) 0.0256(9) Uani 1 1 d . . . . .
H42 H 0.8579 0.4254 0.1113 0.031 Uiso 1 1 calc R U . . .
C43 C 0.5761(3) 0.4269(4) 0.0747(3) 0.0330(11) Uani 1 1 d . . . . .
H43 H 0.5865 0.4912 0.0629 0.04 Uiso 1 1 calc R U . . .
C44 C 0.5723(4) 0.3321(5) -0.0189(4) 0.085(2) Uani 1 1 d . . . . .
H44A H 0.6375 0.3532 -0.0249 0.128 Uiso 1 1 calc R U . . .
H44B H 0.5073 0.3109 -0.088 0.128 Uiso 1 1 calc R U . . .
H44C H 0.5696 0.2705 -0.0049 0.128 Uiso 1 1 calc R U . . .
C45 C 0.4692(3) 0.4012(4) 0.0763(4) 0.0468(13) Uani 1 1 d . . . . .
H45A H 0.4617 0.344 0.0965 0.07 Uiso 1 1 calc R U . . .
H45B H 0.4084 0.3759 0.003 0.07 Uiso 1 1 calc R U . . .
H45C H 0.4687 0.467 0.1306 0.07 Uiso 1 1 calc R U . . .
N1 N 1.1010(2) 0.8941(2) 0.7611(2) 0.0171(7) Uani 1 1 d . . . . .
H1 H 1.1336 0.8808 0.7208 0.021 Uiso 1 1 calc R U . . .
N2 N 0.7527(2) 0.2330(2) 0.5385(2) 0.0164(7) Uani 1 1 d . . . . .
H2A H 0.7062 0.1653 0.4984 0.02 Uiso 1 1 calc R U . . .
N3 N 0.6670(2) 0.4562(3) 0.1818(3) 0.0243(8) Uani 1 1 d . . . . .
H3A H 0.6555 0.4168 0.2119 0.029 Uiso 1 1 calc R U . . .
P4 P 0.5 1 0.5 0.0296(4) Uani 1 2 d S . P . .
F1 F 0.5589(3) 1.0228(3) 0.4370(3) 0.0747(11) Uani 1 1 d . . . . .
F2 F 0.6057(8) 1.054(2) 0.6125(9) 0.112(12) Uani 0.48(3) 1 d . . P A 1
F3 F 0.510(3) 0.8881(13) 0.474(2) 0.114(12) Uani 0.48(3) 1 d . . P A 1
F4 F 0.5954(12) 0.968(2) 0.550(2) 0.113(9) Uani 0.52(3) 1 d . . P A 2
F5 F 0.4321(16) 0.8794(8) 0.4019(13) 0.085(8) Uani 0.52(3) 1 d . . P A 2
P1 P 1.01899(7) 0.78657(7) 0.74848(8) 0.0146(2) Uani 1 1 d . . . . .
P2 P 0.72983(7) 0.31722(7) 0.48766(8) 0.0149(2) Uani 1 1 d . . . . .
P3 P 0.78919(8) 0.55475(8) 0.25354(8) 0.0171(2) Uani 1 1 d . . . . .
Co1 Co 0.99575(4) 0.63691(4) 0.61373(4) 0.01287(11) Uani 1 1 d . . . . .
Co2 Co 0.86732(4) 0.41129(4) 0.49182(4) 0.01291(11) Uani 1 1 d . . . . .
Co3 Co 0.90348(4) 0.52542(4) 0.37423(4) 0.01353(11) Uani 1 1 d . . . . .
Se1 Se 1.03023(3) 0.70146(3) 0.50363(3) 0.01300(9) Uani 1 1 d . . . . .
Se2 Se 0.81917(3) 0.33881(3) 0.30474(3) 0.01280(8) Uani 1 1 d . . . . .
Se3 Se 0.81213(3) 0.55279(3) 0.47714(3) 0.01375(9) Uani 1 1 d . . . . .
Se4 Se 1.02936(3) 0.48027(3) 0.31737(3) 0.01385(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
C6 C1 C2 118.4(3) . . ?
C6 C1 P1 119.5(3) . . ?
C2 C1 P1 122.0(3) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 H2 120 . . ?
C1 C2 H2 120 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 120.9(4) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C12 118.2(3) . . ?
C8 C7 P1 123.4(3) . . ?
C12 C7 P1 117.4(3) . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.0(4) . . ?
C10 C11 H11 120 . . ?
C12 C11 H11 120 . . ?
C11 C12 C7 121.1(4) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
N1 C13 C14 109.2(3) . . ?
N1 C13 C15 111.7(3) . . ?
C14 C13 C15 110.5(3) . . ?
N1 C13 H13 108.4 . . ?
C14 C13 H13 108.4 . . ?
C15 C13 H13 108.4 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 118.9(3) . . ?
C21 C16 P2 122.5(3) . . ?
C17 C16 P2 118.5(3) . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120 . . ?
C16 C17 H17 120 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.3(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 119.8(4) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 120.7(4) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C27 C22 C23 118.3(3) . . ?
C27 C22 P2 121.2(3) . . ?
C23 C22 P2 120.1(3) . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.4(4) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 120.7(4) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 120.6(4) . . ?
C26 C27 H27 119.7 . . ?
C22 C27 H27 119.7 . . ?
N2 C28 C29 108.9(3) . . ?
N2 C28 C30 112.3(3) . . ?
C29 C28 C30 111.8(3) . . ?
N2 C28 H28 107.9 . . ?
C29 C28 H28 107.9 . . ?
C30 C28 H28 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C36 118.7(4) . . ?
C32 C31 P3 120.9(3) . . ?
C36 C31 P3 120.4(3) . . ?
C31 C32 C33 120.8(4) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 120 . . ?
C32 C33 H33 120 . . ?
C35 C34 C33 119.6(4) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.5(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C38 C37 C42 118.1(3) . . ?
C38 C37 P3 124.1(3) . . ?
C42 C37 P3 117.6(3) . . ?
C39 C38 C37 120.5(4) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 121.3(4) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 118.7(4) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C42 C41 C40 121.0(4) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C37 120.4(4) . . ?
C41 C42 H42 119.8 . . ?
C37 C42 H42 119.8 . . ?
N3 C43 C44 111.7(4) . . ?
N3 C43 C45 109.7(4) . . ?
C44 C43 C45 110.4(4) . . ?
N3 C43 H43 108.3 . . ?
C44 C43 H43 108.3 . . ?
C45 C43 H43 108.3 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C13 N1 P1 125.4(3) . . ?
C13 N1 H1 117.3 . . ?
P1 N1 H1 117.3 . . ?
C28 N2 P2 124.7(2) . . ?
C28 N2 H2A 117.7 . . ?
P2 N2 H2A 117.7 . . ?
C43 N3 P3 128.1(3) . . ?
C43 N3 H3A 116 . . ?
P3 N3 H3A 116 . . ?
F4 P4 F4 180 . 2_676 ?
F3 P4 F3 180 2_676 . ?
F3 P4 F2 89.8(6) 2_676 . ?
F3 P4 F2 90.2(6) . . ?
F3 P4 F2 90.2(6) 2_676 2_676 ?
F3 P4 F2 89.8(6) . 2_676 ?
F2 P4 F2 180 . 2_676 ?
F4 P4 F1 83.7(6) . . ?
F4 P4 F1 96.3(6) 2_676 . ?
F3 P4 F1 85.8(5) 2_676 . ?
F3 P4 F1 94.2(5) . . ?
F2 P4 F1 94.8(4) . . ?
F2 P4 F1 85.2(4) 2_676 . ?
F4 P4 F1 96.3(6) . 2_676 ?
F4 P4 F1 83.7(6) 2_676 2_676 ?
F3 P4 F1 94.2(5) 2_676 2_676 ?
F3 P4 F1 85.8(5) . 2_676 ?
F2 P4 F1 85.2(4) . 2_676 ?
F2 P4 F1 94.8(4) 2_676 2_676 ?
F1 P4 F1 180 . 2_676 ?
F4 P4 F5 91.0(5) . . ?
F4 P4 F5 89.0(5) 2_676 . ?
F1 P4 F5 90.4(3) . . ?
F1 P4 F5 89.6(3) 2_676 . ?
F4 P4 F5 89.0(5) . 2_676 ?
F4 P4 F5 91.0(5) 2_676 2_676 ?
F1 P4 F5 89.6(3) . 2_676 ?
F1 P4 F5 90.4(3) 2_676 2_676 ?
F5 P4 F5 180 . 2_676 ?
N1 P1 C1 103.39(16) . . ?
N1 P1 C7 104.36(16) . . ?
C1 P1 C7 103.87(16) . . ?
N1 P1 Co1 110.58(11) . . ?
C1 P1 Co1 113.82(11) . . ?
C7 P1 Co1 119.26(12) . . ?
N2 P2 C22 100.10(16) . . ?
N2 P2 C16 107.55(16) . . ?
C22 P2 C16 103.40(17) . . ?
N2 P2 Co2 115.99(11) . . ?
C22 P2 Co2 110.64(12) . . ?
C16 P2 Co2 117.13(12) . . ?
N3 P3 C37 104.69(17) . . ?
N3 P3 C31 104.83(17) . . ?
C37 P3 C31 101.77(17) . . ?
N3 P3 Co3 110.43(12) . . ?
C37 P3 Co3 118.39(12) . . ?
C31 P3 Co3 115.33(12) . . ?
P1 Co1 Se4 98.77(3) . 2_766 ?
P1 Co1 Se3 109.68(3) . . ?
Se4 Co1 Se3 90.50(2) 2_766 . ?
P1 Co1 Se2 93.45(3) . 2_766 ?
Se4 Co1 Se2 87.41(2) 2_766 2_766 ?
Se3 Co1 Se2 156.82(3) . 2_766 ?
P1 Co1 Se1 101.03(3) . . ?
Se4 Co1 Se1 159.42(3) 2_766 . ?
Se3 Co1 Se1 88.10(2) . . ?
Se2 Co1 Se1 85.869(19) 2_766 . ?
P1 Co1 Co2 139.95(3) . . ?
Se4 Co1 Co2 52.309(16) 2_766 . ?
Se3 Co1 Co2 52.606(16) . . ?
Se2 Co1 Co2 109.82(2) 2_766 . ?
Se1 Co1 Co2 112.42(2) . . ?
P1 Co1 Co3 140.84(3) . . ?
Se4 Co1 Co3 113.63(2) 2_766 . ?
Se3 Co1 Co3 51.494(16) . . ?
Se2 Co1 Co3 108.81(2) 2_766 . ?
Se1 Co1 Co3 51.136(16) . . ?
Co2 Co1 Co3 61.803(16) . . ?
P1 Co1 Co3 128.15(3) . 2_766 ?
Se4 Co1 Co3 51.150(16) 2_766 2_766 ?
Se3 Co1 Co3 111.25(2) . 2_766 ?
Se2 Co1 Co3 51.134(15) 2_766 2_766 ?
Se1 Co1 Co3 110.71(2) . 2_766 ?
Co2 Co1 Co3 59.232(16) . 2_766 ?
Co3 Co1 Co3 90.285(19) . 2_766 ?
P1 Co1 Co2 130.10(3) . 2_766 ?
Se4 Co1 Co2 110.98(2) 2_766 2_766 ?
Se3 Co1 Co2 109.16(2) . 2_766 ?
Se2 Co1 Co2 50.928(16) 2_766 2_766 ?
Se1 Co1 Co2 50.735(15) . 2_766 ?
Co2 Co1 Co2 89.117(18) . 2_766 ?
Co3 Co1 Co2 58.137(16) . 2_766 ?
Co3 Co1 Co2 60.139(16) 2_766 2_766 ?
P2 Co2 Se4 97.08(3) . 2_766 ?
P2 Co2 Se3 100.84(3) . . ?
Se4 Co2 Se3 90.87(2) 2_766 . ?
P2 Co2 Se1 99.24(3) . 2_766 ?
Se4 Co2 Se1 90.14(2) 2_766 2_766 ?
Se3 Co2 Se1 159.61(2) . 2_766 ?
P2 Co2 Se2 103.56(3) . . ?
Se4 Co2 Se2 159.35(2) 2_766 . ?
Se3 Co2 Se2 85.99(2) . . ?
Se1 Co2 Se2 85.92(2) 2_766 . ?
P2 Co2 Co1 133.05(3) . . ?
Se4 Co2 Co1 52.652(16) 2_766 . ?
Se3 Co2 Co1 52.744(16) . . ?
Se1 Co2 Co1 113.72(2) 2_766 . ?
Se2 Co2 Co1 110.97(2) . . ?
P2 Co2 Co3 131.68(3) . 2_766 ?
Se4 Co2 Co3 52.530(16) 2_766 2_766 ?
Se3 Co2 Co3 114.30(2) . 2_766 ?
Se1 Co2 Co3 52.135(16) 2_766 2_766 ?
Se2 Co2 Co3 110.70(2) . 2_766 ?
Co1 Co2 Co3 62.178(17) . 2_766 ?
P2 Co2 Co3 137.15(3) . . ?
Se4 Co2 Co3 112.62(2) 2_766 . ?
Se3 Co2 Co3 50.912(16) . . ?
Se1 Co2 Co3 110.38(2) 2_766 . ?
Se2 Co2 Co3 50.848(16) . . ?
Co1 Co2 Co3 60.444(17) . . ?
Co3 Co2 Co3 91.168(19) 2_766 . ?
P2 Co2 Co1 136.02(3) . 2_766 ?
Se4 Co2 Co1 112.24(2) 2_766 2_766 ?
Se3 Co2 Co1 110.33(2) . 2_766 ?
Se1 Co2 Co1 50.964(15) 2_766 2_766 ?
Se2 Co2 Co1 50.774(15) . 2_766 ?
Co1 Co2 Co1 90.883(18) . 2_766 ?
Co3 Co2 Co1 60.188(17) 2_766 2_766 ?
Co3 Co2 Co1 59.585(16) . 2_766 ?
P3 Co3 Se1 101.13(3) . . ?
P3 Co3 Se4 107.48(3) . . ?
Se1 Co3 Se4 89.96(2) . . ?
P3 Co3 Se2 102.14(3) . . ?
Se1 Co3 Se2 156.31(3) . . ?
Se4 Co3 Se2 87.24(2) . . ?
P3 Co3 Se3 92.98(3) . . ?
Se1 Co3 Se3 88.50(2) . . ?
Se4 Co3 Se3 159.38(3) . . ?
Se2 Co3 Se3 85.97(2) . . ?
P3 Co3 Co2 140.30(3) . 2_766 ?
Se1 Co3 Co2 52.469(16) . 2_766 ?
Se4 Co3 Co2 51.968(16) . 2_766 ?
Se2 Co3 Co2 109.18(2) . 2_766 ?
Se3 Co3 Co2 112.63(2) . 2_766 ?
P3 Co3 Co1 129.45(3) . . ?
Se1 Co3 Co1 51.694(16) . . ?
Se4 Co3 Co1 113.16(2) . . ?
Se2 Co3 Co1 108.43(2) . . ?
Se3 Co3 Co1 51.452(16) . . ?
Co2 Co3 Co1 61.677(16) 2_766 . ?
P3 Co3 Co1 140.25(3) . 2_766 ?
Se1 Co3 Co1 110.49(2) . 2_766 ?
Se4 Co3 Co1 50.939(15) . 2_766 ?
Se2 Co3 Co1 51.123(15) . 2_766 ?
Se3 Co3 Co1 110.85(2) . 2_766 ?
Co2 Co3 Co1 58.591(16) 2_766 2_766 ?
Co1 Co3 Co1 89.716(19) . 2_766 ?
P3 Co3 Co2 130.42(3) . . ?
Se1 Co3 Co2 108.96(2) . . ?
Se4 Co3 Co2 110.91(2) . . ?
Se2 Co3 Co2 50.993(16) . . ?
Se3 Co3 Co2 50.743(15) . . ?
Co2 Co3 Co2 88.832(18) 2_766 . ?
Co1 Co3 Co2 57.753(16) . . ?
Co1 Co3 Co2 60.277(16) 2_766 . ?
Co3 Se1 Co2 75.40(2) . 2_766 ?
Co3 Se1 Co1 77.17(2) . . ?
Co2 Se1 Co1 78.300(19) 2_766 . ?
Co1 Se2 Co3 77.74(2) 2_766 . ?
Co1 Se2 Co2 78.30(2) 2_766 . ?
Co3 Se2 Co2 78.16(2) . . ?
Co2 Se3 Co1 74.65(2) . . ?
Co2 Se3 Co3 78.35(2) . . ?
Co1 Se3 Co3 77.05(2) . . ?
Co2 Se4 Co1 75.04(2) 2_766 2_766 ?
Co2 Se4 Co3 75.50(2) 2_766 . ?
Co1 Se4 Co3 77.91(2) 2_766 . ?
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
C1 C6 1.388(5) . ?
C1 C2 1.398(5) . ?
C1 P1 1.831(4) . ?
C2 C3 1.390(5) . ?
C2 H2 0.95 . ?
C3 C4 1.374(5) . ?
C3 H3 0.95 . ?
C4 C5 1.377(5) . ?
C4 H4 0.95 . ?
C5 C6 1.398(5) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C8 1.389(5) . ?
C7 C12 1.391(5) . ?
C7 P1 1.841(4) . ?
C8 C9 1.386(5) . ?
C8 H8 0.95 . ?
C9 C10 1.383(6) . ?
C9 H9 0.95 . ?
C10 C11 1.379(6) . ?
C10 H10 0.95 . ?
C11 C12 1.386(5) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 N1 1.483(4) . ?
C13 C14 1.514(5) . ?
C13 C15 1.524(5) . ?
C13 H13 1 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 C21 1.390(5) . ?
C16 C17 1.396(5) . ?
C16 P2 1.844(4) . ?
C17 C18 1.394(5) . ?
C17 H17 0.95 . ?
C18 C19 1.374(6) . ?
C18 H18 0.95 . ?
C19 C20 1.377(5) . ?
C19 H19 0.95 . ?
C20 C21 1.392(5) . ?
C20 H20 0.95 . ?
C21 H21 0.95 . ?
C22 C27 1.385(5) . ?
C22 C23 1.387(5) . ?
C22 P2 1.822(4) . ?
C23 C24 1.389(5) . ?
C23 H23 0.95 . ?
C24 C25 1.369(6) . ?
C24 H24 0.95 . ?
C25 C26 1.379(6) . ?
C25 H25 0.95 . ?
C26 C27 1.378(5) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 N2 1.472(4) . ?
C28 C29 1.516(5) . ?
C28 C30 1.521(5) . ?
C28 H28 1 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C32 1.386(5) . ?
C31 C36 1.397(5) . ?
C31 P3 1.833(4) . ?
C32 C33 1.388(6) . ?
C32 H32 0.95 . ?
C33 C34 1.387(6) . ?
C33 H33 0.95 . ?
C34 C35 1.377(6) . ?
C34 H34 0.95 . ?
C35 C36 1.390(5) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C37 C38 1.392(5) . ?
C37 C42 1.405(5) . ?
C37 P3 1.830(4) . ?
C38 C39 1.391(5) . ?
C38 H38 0.95 . ?
C39 C40 1.368(5) . ?
C39 H39 0.95 . ?
C40 C41 1.389(5) . ?
C40 H40 0.95 . ?
C41 C42 1.382(5) . ?
C41 H41 0.95 . ?
C42 H42 0.95 . ?
C43 N3 1.471(5) . ?
C43 C44 1.503(7) . ?
C43 C45 1.523(6) . ?
C43 H43 1 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
N1 P1 1.673(3) . ?
N1 H1 0.88 . ?
N2 P2 1.671(3) . ?
N2 H2A 0.88 . ?
N3 P3 1.668(3) . ?
N3 H3A 0.88 . ?
P4 F4 1.521(9) . ?
P4 F4 1.522(9) 2_676 ?
P4 F3 1.536(8) 2_676 ?
P4 F3 1.536(8) . ?
P4 F2 1.549(9) . ?
P4 F2 1.549(9) 2_676 ?
P4 F1 1.575(3) . ?
P4 F1 1.575(3) 2_676 ?
P4 F5 1.576(8) . ?
P4 F5 1.576(8) 2_676 ?
P1 Co1 2.1642(11) . ?
P2 Co2 2.1591(10) . ?
P3 Co3 2.1631(11) . ?
Co1 Se4 2.3357(6) 2_766 ?
Co1 Se3 2.3429(6) . ?
Co1 Se2 2.3434(6) 2_766 ?
Co1 Se1 2.3496(6) . ?
Co1 Co2 2.8386(7) . ?
Co1 Co3 2.9195(7) . ?
Co1 Co3 2.9415(7) 2_766 ?
Co1 Co2 2.9621(7) 2_766 ?
Co2 Se4 2.3250(6) 2_766 ?
Co2 Se3 2.3386(6) . ?
Co2 Se1 2.3419(6) 2_766 ?
Co2 Se2 2.3485(6) . ?
Co2 Co3 2.8578(7) 2_766 ?
Co2 Co3 2.9580(7) . ?
Co2 Co1 2.9621(7) 2_766 ?
Co3 Se1 2.3315(6) . ?
Co3 Se4 2.3427(6) . ?
Co3 Se2 2.3437(6) . ?
Co3 Se3 2.3443(6) . ?
Co3 Co2 2.8578(7) 2_766 ?
Co3 Co1 2.9414(7) 2_766 ?
Se1 Co2 2.3420(6) 2_766 ?
Se2 Co1 2.3433(6) 2_766 ?
Se4 Co2 2.3250(6) 2_766 ?
Se4 Co1 2.3357(6) 2_766 ?
