#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:35:37 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256077 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705146.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_7705146
loop_
_publ_author_name
'Hrubý, J'
'Dvořák, D'
'Squillantini, L.'
'Mannini, M.'
'van Slageren, J.'
'Herchel, R.'
'Nemec, I.'
'Neugebauer, P.'
_publ_section_title
;
 Co(II)-Based single-ion magnets with
 1,1'-ferrocenediyl-bis(diphenylphosphine) metalloligands.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11697
_journal_page_last               11707
_journal_paper_doi               10.1039/d0dt01512a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C34 H28 Cl2 Co Fe P2'
_chemical_formula_weight         684.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-04-24 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                96.099(5)
_cell_angle_beta                 99.950(5)
_cell_angle_gamma                115.437(6)
_cell_formula_units_Z            2
_cell_length_a                   9.6088(6)
_cell_length_b                   9.7213(6)
_cell_length_c                   18.0783(10)
_cell_measurement_reflns_used    19283
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.262
_cell_measurement_theta_min      2.927
_cell_volume                     1470.81(18)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12807
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.927
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       plate
_exptl_crystal_F_000             698
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.477
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0801P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1191
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3995
_reflns_number_total             5182
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01512a2.cif
_cod_data_source_block           01
_cod_depositor_comments
'Adding full bibliography for 7705146--7705148.cif.'
_cod_original_cell_volume        1470.81(17)
_cod_database_code               7705146
_shelx_shelxl_version_number     2014/7
_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   0.734
_shelx_estimated_absorpt_t_max   0.831
loop_
_space_group_symop_operation_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 0.0943(4) -0.2621(4) 0.1160(2) 0.0169(8) Uani 1 1 d . . . . .
C2 C 0.0651(4) -0.1694(4) 0.0678(2) 0.0213(8) Uani 1 1 d . . . . .
H2 H 0.1397 -0.0630 0.0752 0.026 Uiso 1 1 calc R U . . .
C3 C -0.0719(4) -0.2316(5) 0.0096(2) 0.0242(9) Uani 1 1 d . . . . .
H3 H -0.0899 -0.1678 -0.0233 0.029 Uiso 1 1 calc R U . . .
C4 C -0.1831(5) -0.3859(5) -0.0014(2) 0.0250(9) Uani 1 1 d . . . . .
H4 H -0.2770 -0.4283 -0.0416 0.030 Uiso 1 1 calc R U . . .
C5 C -0.1560(5) -0.4774(5) 0.0469(2) 0.0290(9) Uani 1 1 d . . . . .
H5 H -0.2322 -0.5831 0.0401 0.035 Uiso 1 1 calc R U . . .
C6 C -0.0190(4) -0.4164(4) 0.1051(2) 0.0225(8) Uani 1 1 d . . . . .
H6 H -0.0019 -0.4807 0.1379 0.027 Uiso 1 1 calc R U . . .
C7 C 0.2580(4) -0.3075(4) 0.2554(2) 0.0155(7) Uani 1 1 d . . . . .
C8 C 0.2514(4) -0.4529(4) 0.2321(2) 0.0204(8) Uani 1 1 d . . . . .
H8 H 0.2572 -0.4832 0.1814 0.024 Uiso 1 1 calc R U . . .
C9 C 0.2365(4) -0.5520(4) 0.2831(2) 0.0223(8) Uani 1 1 d . . . . .
H9 H 0.2300 -0.6512 0.2669 0.027 Uiso 1 1 calc R U . . .
C10 C 0.2309(4) -0.5081(4) 0.3573(2) 0.0241(9) Uani 1 1 d . . . . .
H10 H 0.2231 -0.5760 0.3923 0.029 Uiso 1 1 calc R U . . .
C11 C 0.2369(5) -0.3643(4) 0.3808(2) 0.0241(9) Uani 1 1 d . . . . .
H11 H 0.2329 -0.3341 0.4318 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2485(4) -0.2654(4) 0.3300(2) 0.0178(8) Uani 1 1 d . . . . .
H12 H 0.2501 -0.1683 0.3460 0.021 Uiso 1 1 calc R U . . .
C13 C 0.7215(4) 0.1773(4) 0.3865(2) 0.0186(8) Uani 1 1 d . . . . .
C14 C 0.6336(5) 0.0492(4) 0.4149(2) 0.0251(9) Uani 1 1 d . . . . .
H14 H 0.5239 -0.0141 0.3913 0.030 Uiso 1 1 calc R U . . .
C15 C 0.7067(5) 0.0129(5) 0.4785(2) 0.0283(9) Uani 1 1 d . . . . .
H15 H 0.6464 -0.0742 0.4986 0.034 Uiso 1 1 calc R U . . .
C16 C 0.8650(5) 0.1031(5) 0.5115(2) 0.0279(9) Uani 1 1 d . . . . .
H16 H 0.9153 0.0760 0.5535 0.033 Uiso 1 1 calc R U . . .
C17 C 0.9526(5) 0.2334(6) 0.4844(2) 0.0357(11) Uani 1 1 d . . . . .
H17 H 1.0619 0.2974 0.5086 0.043 Uiso 1 1 calc R U . . .
C18 C 0.8801(5) 0.2701(5) 0.4219(2) 0.0285(9) Uani 1 1 d . . . . .
H18 H 0.9398 0.3598 0.4033 0.034 Uiso 1 1 calc R U . . .
C19 C 0.6963(4) 0.4242(4) 0.3177(2) 0.0204(8) Uani 1 1 d . . . . .
C20 C 0.6137(5) 0.4786(5) 0.3593(2) 0.0268(9) Uani 1 1 d . . . . .
H20 H 0.5307 0.4081 0.3785 0.032 Uiso 1 1 calc R U . . .
C21 C 0.6532(5) 0.6351(5) 0.3725(2) 0.0321(10) Uani 1 1 d . . . . .
H21 H 0.5982 0.6722 0.4014 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7710(5) 0.7368(5) 0.3440(2) 0.0309(10) Uani 1 1 d . . . . .
H22 H 0.7964 0.8439 0.3527 0.037 Uiso 1 1 calc R U . . .
C23 C 0.8532(5) 0.6846(5) 0.3025(2) 0.0291(9) Uani 1 1 d . . . . .
H23 H 0.9349 0.7555 0.2828 0.035 Uiso 1 1 calc R U . . .
C24 C 0.8159(5) 0.5280(4) 0.2899(2) 0.0255(9) Uani 1 1 d . . . . .
H24 H 0.8730 0.4920 0.2619 0.031 Uiso 1 1 calc R U . . .
C25 C 0.7326(4) 0.1806(4) 0.2311(2) 0.0175(8) Uani 1 1 d . . . . .
C26 C 0.7157(4) 0.2111(4) 0.1554(2) 0.0204(8) Uani 1 1 d . . . . .
H26 H 0.6473 0.2501 0.1323 0.024 Uiso 1 1 calc R U . . .
C27 C 0.8197(4) 0.1726(4) 0.1208(2) 0.0225(8) Uani 1 1 d . . . . .
H27 H 0.8341 0.1831 0.0707 0.027 Uiso 1 1 calc R U . . .
C28 C 0.8978(4) 0.1161(4) 0.1733(2) 0.0224(8) Uani 1 1 d . . . . .
H28 H 0.9732 0.0814 0.1646 0.027 Uiso 1 1 calc R U . . .
C29 C 0.8448(4) 0.1201(4) 0.2412(2) 0.0205(8) Uani 1 1 d . . . . .
H29 H 0.8780 0.0881 0.2859 0.025 Uiso 1 1 calc R U . . .
C30 C 0.4454(4) -0.1474(4) 0.0699(2) 0.0219(8) Uani 1 1 d . . . . .
H30 H 0.3879 -0.1063 0.0393 0.026 Uiso 1 1 calc R U . . .
C31 C 0.4257(4) -0.1842(4) 0.1429(2) 0.0171(8) Uani 1 1 d . . . . .
C32 C 0.5378(5) -0.2391(4) 0.1687(2) 0.0239(9) Uani 1 1 d . . . . .
H32 H 0.5536 -0.2703 0.2162 0.029 Uiso 1 1 calc R U . . .
C33 C 0.6221(5) -0.2394(4) 0.1112(2) 0.0266(9) Uani 1 1 d . . . . .
H33 H 0.7026 -0.2720 0.1134 0.032 Uiso 1 1 calc R U . . .
C34 C 0.5651(5) -0.1825(4) 0.0506(2) 0.0271(9) Uani 1 1 d . . . . .
H34 H 0.6007 -0.1698 0.0047 0.033 Uiso 1 1 calc R U . . .
P1 P 0.27984(11) -0.17224(10) 0.19104(5) 0.0150(2) Uani 1 1 d . . . . .
P2 P 0.62922(11) 0.21489(11) 0.29945(5) 0.0159(2) Uani 1 1 d . . . . .
Fe1 Fe 0.65617(6) -0.01836(6) 0.14945(3) 0.01662(16) Uani 1 1 d . . . . .
Co1 Co 0.35327(5) 0.08794(5) 0.24651(3) 0.01532(15) Uani 1 1 d . . . . .
Cl1 Cl 0.34480(11) 0.22074(10) 0.15363(5) 0.0224(2) Uani 1 1 d . . . . .
Cl2 Cl 0.21437(11) 0.09655(11) 0.33173(5) 0.0248(2) 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 0.0000 0.0000 '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'
Fe Fe 0.3463 0.8444 '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'
Cl Cl 0.1484 0.1585 '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 118.5(3) . . ?
C6 C1 P1 123.7(3) . . ?
C2 C1 P1 117.8(3) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C12 C7 C8 119.2(3) . . ?
C12 C7 P1 119.3(3) . . ?
C8 C7 P1 121.5(3) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 120.3(3) . . ?
C11 C12 H12 119.8 . . ?
C7 C12 H12 119.8 . . ?
C18 C13 C14 119.7(3) . . ?
C18 C13 P2 120.8(3) . . ?
C14 C13 P2 119.4(3) . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 120.4(4) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C24 C19 C20 119.3(3) . . ?
C24 C19 P2 124.0(3) . . ?
C20 C19 P2 116.6(3) . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C20 120.4(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C19 C24 C23 120.4(4) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C29 C25 C26 107.3(3) . . ?
C29 C25 P2 127.8(3) . . ?
C26 C25 P2 124.9(3) . . ?
C29 C25 Fe1 69.5(2) . . ?
C26 C25 Fe1 68.6(2) . . ?
P2 C25 Fe1 127.24(19) . . ?
C27 C26 C25 107.6(3) . . ?
C27 C26 Fe1 69.7(2) . . ?
C25 C26 Fe1 70.6(2) . . ?
C27 C26 H26 126.2 . . ?
C25 C26 H26 126.2 . . ?
Fe1 C26 H26 125.0 . . ?
C28 C27 C26 108.6(3) . . ?
C28 C27 Fe1 70.4(2) . . ?
C26 C27 Fe1 69.5(2) . . ?
C28 C27 H27 125.7 . . ?
C26 C27 H27 125.7 . . ?
Fe1 C27 H27 126.0 . . ?
C27 C28 C29 108.2(3) . . ?
C27 C28 Fe1 69.4(2) . . ?
C29 C28 Fe1 70.2(2) . . ?
C27 C28 H28 125.9 . . ?
C29 C28 H28 125.9 . . ?
Fe1 C28 H28 126.1 . . ?
C28 C29 C25 108.3(3) . . ?
C28 C29 Fe1 69.7(2) . . ?
C25 C29 Fe1 69.9(2) . . ?
C28 C29 H29 125.9 . . ?
C25 C29 H29 125.9 . . ?
Fe1 C29 H29 126.1 . . ?
C34 C30 C31 108.7(3) . . ?
C34 C30 Fe1 69.6(2) . . ?
C31 C30 Fe1 71.1(2) . . ?
C34 C30 H30 125.7 . . ?
C31 C30 H30 125.7 . . ?
Fe1 C30 H30 125.2 . . ?
C30 C31 C32 106.7(3) . . ?
C30 C31 P1 126.4(3) . . ?
C32 C31 P1 126.8(3) . . ?
C30 C31 Fe1 68.4(2) . . ?
C32 C31 Fe1 68.9(2) . . ?
P1 C31 Fe1 129.85(19) . . ?
C33 C32 C31 108.6(3) . . ?
C33 C32 Fe1 69.6(2) . . ?
C31 C32 Fe1 70.7(2) . . ?
C33 C32 H32 125.7 . . ?
C31 C32 H32 125.7 . . ?
Fe1 C32 H32 125.6 . . ?
C34 C33 C32 107.9(3) . . ?
C34 C33 Fe1 69.4(2) . . ?
C32 C33 Fe1 69.8(2) . . ?
C34 C33 H33 126.1 . . ?
C32 C33 H33 126.1 . . ?
Fe1 C33 H33 126.2 . . ?
C33 C34 C30 108.2(3) . . ?
C33 C34 Fe1 70.2(2) . . ?
C30 C34 Fe1 69.8(2) . . ?
C33 C34 H34 125.9 . . ?
C30 C34 H34 125.9 . . ?
Fe1 C34 H34 125.7 . . ?
C31 P1 C7 103.96(16) . . ?
C31 P1 C1 104.27(16) . . ?
C7 P1 C1 105.92(16) . . ?
C31 P1 Co1 111.32(11) . . ?
C7 P1 Co1 117.17(12) . . ?
C1 P1 Co1 113.05(11) . . ?
C25 P2 C13 102.88(16) . . ?
C25 P2 C19 105.22(17) . . ?
C13 P2 C19 105.36(17) . . ?
C25 P2 Co1 110.62(12) . . ?
C13 P2 Co1 122.73(13) . . ?
C19 P2 Co1 108.63(12) . . ?
C26 Fe1 C34 125.05(15) . . ?
C26 Fe1 C27 40.77(14) . . ?
C34 Fe1 C27 103.41(15) . . ?
C26 Fe1 C30 108.61(15) . . ?
C34 Fe1 C30 40.66(16) . . ?
C27 Fe1 C30 116.83(15) . . ?
C26 Fe1 C33 161.11(15) . . ?
C34 Fe1 C33 40.37(16) . . ?
C27 Fe1 C33 122.67(15) . . ?
C30 Fe1 C33 68.09(16) . . ?
C26 Fe1 C28 68.35(15) . . ?
C34 Fe1 C28 114.01(15) . . ?
C27 Fe1 C28 40.26(15) . . ?
C30 Fe1 C28 148.90(15) . . ?
C33 Fe1 C28 104.37(15) . . ?
C26 Fe1 C32 157.19(15) . . ?
C34 Fe1 C32 68.07(16) . . ?
C27 Fe1 C32 161.69(15) . . ?
C30 Fe1 C32 67.98(15) . . ?
C33 Fe1 C32 40.58(15) . . ?
C28 Fe1 C32 126.73(15) . . ?
C26 Fe1 C29 68.39(15) . . ?
C34 Fe1 C29 149.09(15) . . ?
C27 Fe1 C29 67.70(15) . . ?
C30 Fe1 C29 169.90(15) . . ?
C33 Fe1 C29 118.00(16) . . ?
C28 Fe1 C29 40.11(15) . . ?
C32 Fe1 C29 110.78(16) . . ?
C26 Fe1 C25 40.78(14) . . ?
C34 Fe1 C25 165.22(15) . . ?
C27 Fe1 C25 68.12(14) . . ?
C30 Fe1 C25 131.05(15) . . ?
C33 Fe1 C25 154.41(15) . . ?
C28 Fe1 C25 67.96(14) . . ?
C32 Fe1 C25 123.51(15) . . ?
C29 Fe1 C25 40.54(14) . . ?
C26 Fe1 C31 122.24(14) . . ?
C34 Fe1 C31 68.28(15) . . ?
C27 Fe1 C31 153.32(15) . . ?
C30 Fe1 C31 40.51(14) . . ?
C33 Fe1 C31 68.21(14) . . ?
C28 Fe1 C31 166.41(14) . . ?
C32 Fe1 C31 40.42(14) . . ?
C29 Fe1 C31 132.15(14) . . ?
C25 Fe1 C31 113.53(14) . . ?
Cl2 Co1 Cl1 116.14(4) . . ?
Cl2 Co1 P2 113.03(4) . . ?
Cl1 Co1 P2 98.59(4) . . ?
Cl2 Co1 P1 110.74(4) . . ?
Cl1 Co1 P1 109.39(4) . . ?
P2 Co1 P1 108.17(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
C1 C6 1.391(5) . ?
C1 C2 1.397(5) . ?
C1 P1 1.832(4) . ?
C2 C3 1.382(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.385(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.398(5) . ?
C7 C8 1.402(5) . ?
C7 P1 1.816(3) . ?
C8 C9 1.384(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.380(5) . ?
C13 C14 1.382(5) . ?
C13 P2 1.821(4) . ?
C14 C15 1.399(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.367(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.379(5) . ?
C19 C20 1.399(5) . ?
C19 P2 1.823(4) . ?
C20 C21 1.382(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.369(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C29 1.428(5) . ?
C25 C26 1.429(5) . ?
C25 P2 1.801(4) . ?
C25 Fe1 2.064(4) . ?
C26 C27 1.420(5) . ?
C26 Fe1 2.037(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.409(5) . ?
C27 Fe1 2.040(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.410(5) . ?
C28 Fe1 2.053(4) . ?
C28 H28 0.9500 . ?
C29 Fe1 2.059(4) . ?
C29 H29 0.9500 . ?
C30 C34 1.418(5) . ?
C30 C31 1.427(5) . ?
C30 Fe1 2.042(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.428(5) . ?
C31 P1 1.809(4) . ?
C31 Fe1 2.079(4) . ?
C32 C33 1.423(5) . ?
C32 Fe1 2.054(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.411(6) . ?
C33 Fe1 2.050(4) . ?
C33 H33 0.9500 . ?
C34 Fe1 2.040(4) . ?
C34 H34 0.9500 . ?
P1 Co1 2.3632(10) . ?
P2 Co1 2.3517(10) . ?
Co1 Cl2 2.2229(10) . ?
Co1 Cl1 2.2353(9) . ?
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 C2 C3 -1.5(5) . . . . ?
P1 C1 C2 C3 179.1(3) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C4 C5 C6 -0.6(6) . . . . ?
C4 C5 C6 C1 -0.1(6) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
P1 C1 C6 C5 -179.5(3) . . . . ?
C12 C7 C8 C9 -0.3(5) . . . . ?
P1 C7 C8 C9 179.3(3) . . . . ?
C7 C8 C9 C10 -1.2(5) . . . . ?
C8 C9 C10 C11 1.4(6) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C10 C11 C12 C7 -1.4(5) . . . . ?
C8 C7 C12 C11 1.6(5) . . . . ?
P1 C7 C12 C11 -178.0(3) . . . . ?
C18 C13 C14 C15 -1.1(6) . . . . ?
P2 C13 C14 C15 175.3(3) . . . . ?
C13 C14 C15 C16 -0.9(6) . . . . ?
C14 C15 C16 C17 2.4(6) . . . . ?
C15 C16 C17 C18 -1.8(6) . . . . ?
C14 C13 C18 C17 1.7(6) . . . . ?
P2 C13 C18 C17 -174.7(3) . . . . ?
C16 C17 C18 C13 -0.2(6) . . . . ?
C24 C19 C20 C21 -0.4(6) . . . . ?
P2 C19 C20 C21 -177.1(3) . . . . ?
C19 C20 C21 C22 1.0(6) . . . . ?
C20 C21 C22 C23 -0.8(6) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C20 C19 C24 C23 -0.4(6) . . . . ?
P2 C19 C24 C23 176.0(3) . . . . ?
C22 C23 C24 C19 0.7(6) . . . . ?
C29 C25 C26 C27 -1.3(4) . . . . ?
P2 C25 C26 C27 178.5(3) . . . . ?
Fe1 C25 C26 C27 -60.3(2) . . . . ?
C29 C25 C26 Fe1 59.0(2) . . . . ?
P2 C25 C26 Fe1 -121.3(3) . . . . ?
C25 C26 C27 C28 1.1(4) . . . . ?
Fe1 C26 C27 C28 -59.7(3) . . . . ?
C25 C26 C27 Fe1 60.8(2) . . . . ?
C26 C27 C28 C29 -0.5(4) . . . . ?
Fe1 C27 C28 C29 -59.7(3) . . . . ?
C26 C27 C28 Fe1 59.2(3) . . . . ?
C27 C28 C29 C25 -0.3(4) . . . . ?
Fe1 C28 C29 C25 -59.5(3) . . . . ?
C27 C28 C29 Fe1 59.2(3) . . . . ?
C26 C25 C29 C28 1.0(4) . . . . ?
P2 C25 C29 C28 -178.8(3) . . . . ?
Fe1 C25 C29 C28 59.3(3) . . . . ?
C26 C25 C29 Fe1 -58.4(2) . . . . ?
P2 C25 C29 Fe1 121.9(3) . . . . ?
C34 C30 C31 C32 1.2(4) . . . . ?
Fe1 C30 C31 C32 -58.4(3) . . . . ?
C34 C30 C31 P1 -176.0(3) . . . . ?
Fe1 C30 C31 P1 124.3(3) . . . . ?
C34 C30 C31 Fe1 59.7(3) . . . . ?
C30 C31 C32 C33 -1.4(4) . . . . ?
P1 C31 C32 C33 175.9(3) . . . . ?
Fe1 C31 C32 C33 -59.5(3) . . . . ?
C30 C31 C32 Fe1 58.1(2) . . . . ?
P1 C31 C32 Fe1 -124.7(3) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
Fe1 C32 C33 C34 -59.2(3) . . . . ?
C31 C32 C33 Fe1 60.2(3) . . . . ?
C32 C33 C34 C30 -0.2(4) . . . . ?
Fe1 C33 C34 C30 -59.7(3) . . . . ?
C32 C33 C34 Fe1 59.5(3) . . . . ?
C31 C30 C34 C33 -0.7(4) . . . . ?
Fe1 C30 C34 C33 60.0(3) . . . . ?
C31 C30 C34 Fe1 -60.6(3) . . . . ?
C30 C31 P1 C7 156.1(3) . . . . ?
C32 C31 P1 C7 -20.6(4) . . . . ?
Fe1 C31 P1 C7 -112.8(2) . . . . ?
C30 C31 P1 C1 45.3(3) . . . . ?
C32 C31 P1 C1 -131.4(3) . . . . ?
Fe1 C31 P1 C1 136.4(2) . . . . ?
C30 C31 P1 Co1 -76.9(3) . . . . ?
C32 C31 P1 Co1 106.4(3) . . . . ?
Fe1 C31 P1 Co1 14.2(3) . . . . ?
C12 C7 P1 C31 137.8(3) . . . . ?
C8 C7 P1 C31 -41.7(3) . . . . ?
C12 C7 P1 C1 -112.6(3) . . . . ?
C8 C7 P1 C1 67.8(3) . . . . ?
C12 C7 P1 Co1 14.6(3) . . . . ?
C8 C7 P1 Co1 -165.0(2) . . . . ?
C6 C1 P1 C31 96.9(3) . . . . ?
C2 C1 P1 C31 -83.8(3) . . . . ?
C6 C1 P1 C7 -12.4(4) . . . . ?
C2 C1 P1 C7 166.9(3) . . . . ?
C6 C1 P1 Co1 -142.0(3) . . . . ?
C2 C1 P1 Co1 37.3(3) . . . . ?
C29 C25 P2 C13 6.9(4) . . . . ?
C26 C25 P2 C13 -172.8(3) . . . . ?
Fe1 C25 P2 C13 98.9(2) . . . . ?
C29 C25 P2 C19 117.0(3) . . . . ?
C26 C25 P2 C19 -62.7(3) . . . . ?
Fe1 C25 P2 C19 -151.0(2) . . . . ?
C29 C25 P2 Co1 -125.8(3) . . . . ?
C26 C25 P2 Co1 54.4(3) . . . . ?
Fe1 C25 P2 Co1 -33.9(2) . . . . ?
C18 C13 P2 C25 64.5(3) . . . . ?
C14 C13 P2 C25 -111.9(3) . . . . ?
C18 C13 P2 C19 -45.5(4) . . . . ?
C14 C13 P2 C19 138.1(3) . . . . ?
C18 C13 P2 Co1 -170.3(3) . . . . ?
C14 C13 P2 Co1 13.3(4) . . . . ?
C24 C19 P2 C25 -6.9(4) . . . . ?
C20 C19 P2 C25 169.6(3) . . . . ?
C24 C19 P2 C13 101.4(3) . . . . ?
C20 C19 P2 C13 -82.0(3) . . . . ?
C24 C19 P2 Co1 -125.4(3) . . . . ?
C20 C19 P2 Co1 51.1(3) . . . . ?
