#------------------------------------------------------------------------------
#$Date: 2020-09-06 12:35:37 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256077 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/51/7705147.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_7705147
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 Br2 Co Fe P2'
_chemical_formula_weight         773.10
_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                97.298(10)
_cell_angle_beta                 99.411(10)
_cell_angle_gamma                116.006(8)
_cell_formula_units_Z            2
_cell_length_a                   9.680(3)
_cell_length_b                   9.912(3)
_cell_length_c                   18.224(5)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      28.7433
_cell_measurement_theta_min      2.3299
_cell_volume                     1510.9(8)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_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    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      140(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27337
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.325
_exptl_absorpt_coefficient_mu    3.803
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       plate
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5326
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0221
_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)+(0.0183P)²+0.7716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4641
_reflns_number_total             5326
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01512a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7705146--7705148.cif.
;
_cod_original_cell_volume        1511.0(7)
_cod_database_code               7705147
_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   0.581
_shelx_estimated_absorpt_t_max   0.658
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
Br1 Br 0.35014(3) 0.73106(3) 0.15218(2) 0.01572(6) Uani 1 1 d . . . . .
Br2 Br 0.21705(3) 0.60810(3) 0.34036(2) 0.01757(7) Uani 1 1 d . . . . .
Co1 Co 0.35958(3) 0.59170(3) 0.24889(2) 0.01018(7) Uani 1 1 d . . . . .
Fe1 Fe 0.65665(3) 0.48278(4) 0.15032(2) 0.01154(8) Uani 1 1 d . . . . .
P1 P 0.63581(6) 0.72173(6) 0.29986(3) 0.01071(13) Uani 1 1 d . . . . .
P2 P 0.28239(6) 0.33103(6) 0.19382(3) 0.01001(12) Uani 1 1 d . . . . .
C1 C 0.7034(2) 0.9290(2) 0.31769(13) 0.0134(5) Uani 1 1 d . . . . .
C2 C 0.8238(3) 1.0303(3) 0.28894(14) 0.0193(5) Uani 1 1 d . . . . .
H2 H 0.8808 0.9937 0.2616 0.023 Uiso 1 1 calc R U . . .
C3 C 0.8603(3) 1.1845(3) 0.30021(15) 0.0244(6) Uani 1 1 d . . . . .
H3 H 0.9417 1.2528 0.2801 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7798(3) 1.2393(3) 0.34024(16) 0.0248(6) Uani 1 1 d . . . . .
H4 H 0.8057 1.3450 0.3478 0.030 Uiso 1 1 calc R U . . .
C5 C 0.6610(3) 1.1401(3) 0.36962(16) 0.0261(6) Uani 1 1 d . . . . .
H5 H 0.6060 1.1781 0.3977 0.031 Uiso 1 1 calc R U . . .
C6 C 0.6221(3) 0.9851(3) 0.35808(15) 0.0213(6) Uani 1 1 d . . . . .
H6 H 0.5398 0.9172 0.3778 0.026 Uiso 1 1 calc R U . . .
C7 C 0.7279(2) 0.6875(3) 0.38576(13) 0.0118(5) Uani 1 1 d . . . . .
C8 C 0.8865(3) 0.7856(3) 0.42304(14) 0.0220(6) Uani 1 1 d . . . . .
H8 H 0.9444 0.8776 0.4071 0.026 Uiso 1 1 calc R U . . .
C9 C 0.9594(3) 0.7481(3) 0.48342(15) 0.0255(6) Uani 1 1 d . . . . .
H9 H 1.0678 0.8141 0.5083 0.031 Uiso 1 1 calc R U . . .
C10 C 0.8752(3) 0.6154(3) 0.50758(14) 0.0218(6) Uani 1 1 d . . . . .
H10 H 0.9266 0.5895 0.5482 0.026 Uiso 1 1 calc R U . . .
C11 C 0.7169(3) 0.5205(3) 0.47281(14) 0.0230(6) Uani 1 1 d . . . . .
H11 H 0.6582 0.4313 0.4906 0.028 Uiso 1 1 calc R U . . .
C12 C 0.6435(3) 0.5561(3) 0.41155(14) 0.0198(5) Uani 1 1 d . . . . .
H12 H 0.5348 0.4900 0.3871 0.024 Uiso 1 1 calc R U . . .
C13 C 0.7360(2) 0.6839(2) 0.23124(13) 0.0119(5) Uani 1 1 d . . . . .
C14 C 0.4266(2) 0.3181(2) 0.14476(13) 0.0123(5) Uani 1 1 d . . . . .
C15 C 0.4443(3) 0.3533(3) 0.07202(14) 0.0181(5) Uani 1 1 d . . . . .
H15 H 0.3875 0.3939 0.0426 0.022 Uiso 1 1 calc R U . . .
C16 C 0.5614(3) 0.3170(3) 0.05126(15) 0.0239(6) Uani 1 1 d . . . . .
H16 H 0.5952 0.3273 0.0053 0.029 Uiso 1 1 calc R U . . .
C17 C 0.6189(3) 0.2628(3) 0.11124(16) 0.0234(6) Uani 1 1 d . . . . .
H17 H 0.6978 0.2301 0.1122 0.028 Uiso 1 1 calc R U . . .
C18 C 0.5390(3) 0.2653(3) 0.16962(15) 0.0168(5) Uani 1 1 d . . . . .
H18 H 0.5567 0.2371 0.2168 0.020 Uiso 1 1 calc R U . . .
C19 C 0.0961(2) 0.2368(2) 0.11958(13) 0.0112(5) Uani 1 1 d . . . . .
C20 C -0.0153(3) 0.0824(3) 0.10827(14) 0.0188(5) Uani 1 1 d . . . . .
H20 H 0.0031 0.0209 0.1406 0.023 Uiso 1 1 calc R U . . .
C21 C -0.1525(3) 0.0185(3) 0.05026(15) 0.0237(6) Uani 1 1 d . . . . .
H21 H -0.2277 -0.0866 0.0433 0.028 Uiso 1 1 calc R U . . .
C22 C -0.1814(3) 0.1059(3) 0.00229(14) 0.0192(5) Uani 1 1 d . . . . .
H22 H -0.2752 0.0609 -0.0378 0.023 Uiso 1 1 calc R U . . .
C23 C -0.0726(3) 0.2592(3) 0.01318(14) 0.0202(6) Uani 1 1 d . . . . .
H23 H -0.0919 0.3200 -0.0193 0.024 Uiso 1 1 calc R U . . .
C24 C 0.0649(3) 0.3246(3) 0.07164(14) 0.0169(5) Uani 1 1 d . . . . .
H24 H 0.1386 0.4304 0.0791 0.020 Uiso 1 1 calc R U . . .
C25 C 0.2627(2) 0.2009(2) 0.25839(13) 0.0111(5) Uani 1 1 d . . . . .
C26 C 0.2562(2) 0.2445(3) 0.33276(13) 0.0129(5) Uani 1 1 d . . . . .
H26 H 0.2589 0.3407 0.3491 0.016 Uiso 1 1 calc R U . . .
C27 C 0.2459(3) 0.1488(3) 0.38363(14) 0.0170(5) Uani 1 1 d . . . . .
H27 H 0.2439 0.1807 0.4347 0.020 Uiso 1 1 calc R U . . .
C28 C 0.2386(3) 0.0065(3) 0.35962(14) 0.0172(5) Uani 1 1 d . . . . .
H28 H 0.2324 -0.0587 0.3943 0.021 Uiso 1 1 calc R U . . .
C29 C 0.2405(3) -0.0401(3) 0.28507(14) 0.0169(5) Uani 1 1 d . . . . .
H29 H 0.2323 -0.1386 0.2682 0.020 Uiso 1 1 calc R U . . .
C30 C 0.2544(2) 0.0564(2) 0.23485(14) 0.0148(5) Uani 1 1 d . . . . .
H30 H 0.2583 0.0246 0.1841 0.018 Uiso 1 1 calc R U . . .
C31 C 0.7209(3) 0.7104(3) 0.15546(14) 0.0147(5) Uani 1 1 d . . . . .
H31 H 0.6542 0.7485 0.1323 0.018 Uiso 1 1 calc R U . . .
C32 C 0.8226(3) 0.6699(3) 0.12126(14) 0.0181(5) Uani 1 1 d . . . . .
H32 H 0.8376 0.6781 0.0715 0.022 Uiso 1 1 calc R U . . .
C33 C 0.8985(3) 0.6149(3) 0.17410(14) 0.0185(5) Uani 1 1 d . . . . .
H33 H 0.9718 0.5787 0.1654 0.022 Uiso 1 1 calc R U . . .
C34 C 0.8463(2) 0.6231(3) 0.24165(14) 0.0160(5) Uani 1 1 d . . . . .
H34 H 0.8785 0.5935 0.2863 0.019 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'
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'
Br Br -0.2901 2.4595 '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'
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
P1 Co1 Br2 112.78(3) . . ?
P1 Co1 P2 108.65(2) . . ?
Br2 Co1 P2 111.16(2) . . ?
P1 Co1 Br1 97.76(2) . . ?
Br2 Co1 Br1 114.87(2) . . ?
P2 Co1 Br1 110.81(3) . . ?
C15 Fe1 C16 40.72(10) . . ?
C15 Fe1 C31 108.47(10) . . ?
C16 Fe1 C31 124.28(10) . . ?
C15 Fe1 C32 117.02(10) . . ?
C16 Fe1 C32 103.16(10) . . ?
C31 Fe1 C32 40.42(9) . . ?
C15 Fe1 C33 149.49(10) . . ?
C16 Fe1 C33 114.30(10) . . ?
C31 Fe1 C33 68.23(9) . . ?
C32 Fe1 C33 40.45(9) . . ?
C15 Fe1 C17 68.18(10) . . ?
C16 Fe1 C17 40.42(10) . . ?
C31 Fe1 C17 160.13(10) . . ?
C32 Fe1 C17 122.16(10) . . ?
C33 Fe1 C17 104.20(10) . . ?
C15 Fe1 C18 68.50(10) . . ?
C16 Fe1 C18 68.23(10) . . ?
C31 Fe1 C18 158.51(9) . . ?
C32 Fe1 C18 160.63(9) . . ?
C33 Fe1 C18 125.63(9) . . ?
C17 Fe1 C18 40.33(10) . . ?
C15 Fe1 C34 169.28(9) . . ?
C16 Fe1 C34 149.64(9) . . ?
C31 Fe1 C34 68.46(9) . . ?
C32 Fe1 C34 67.82(10) . . ?
C33 Fe1 C34 40.10(9) . . ?
C17 Fe1 C34 118.34(10) . . ?
C18 Fe1 C34 110.34(10) . . ?
C15 Fe1 C13 130.38(9) . . ?
C16 Fe1 C13 164.34(10) . . ?
C31 Fe1 C13 40.82(9) . . ?
C32 Fe1 C13 68.06(9) . . ?
C33 Fe1 C13 68.06(9) . . ?
C17 Fe1 C13 155.24(10) . . ?
C18 Fe1 C13 124.08(10) . . ?
C34 Fe1 C13 40.74(9) . . ?
C15 Fe1 C14 40.59(9) . . ?
C16 Fe1 C14 68.13(9) . . ?
C31 Fe1 C14 123.28(9) . . ?
C32 Fe1 C14 154.07(9) . . ?
C33 Fe1 C14 165.46(9) . . ?
C17 Fe1 C14 67.82(9) . . ?
C18 Fe1 C14 40.59(8) . . ?
C34 Fe1 C14 131.74(9) . . ?
C13 Fe1 C14 113.80(9) . . ?
C13 P1 C7 102.71(10) . . ?
C13 P1 C1 105.60(10) . . ?
C7 P1 C1 106.09(10) . . ?
C13 P1 Co1 110.58(8) . . ?
C7 P1 Co1 121.87(8) . . ?
C1 P1 Co1 108.80(7) . . ?
C14 P2 C25 103.93(10) . . ?
C14 P2 C19 103.90(10) . . ?
C25 P2 C19 105.96(10) . . ?
C14 P2 Co1 110.83(7) . . ?
C25 P2 Co1 117.33(8) . . ?
C19 P2 Co1 113.64(7) . . ?
C6 C1 C2 119.1(2) . . ?
C6 C1 P1 117.22(17) . . ?
C2 C1 P1 123.51(18) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.9(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 H6 119.9 . . ?
C1 C6 H6 119.9 . . ?
C12 C7 C8 119.3(2) . . ?
C12 C7 P1 119.82(17) . . ?
C8 C7 P1 120.70(17) . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 120.4(2) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.7(2) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C7 C12 C11 120.5(2) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C31 C13 C34 107.1(2) . . ?
C31 C13 P1 125.89(16) . . ?
C34 C13 P1 127.02(18) . . ?
C31 C13 Fe1 68.74(13) . . ?
C34 C13 Fe1 69.37(13) . . ?
P1 C13 Fe1 127.32(11) . . ?
C15 C14 C18 107.2(2) . . ?
C15 C14 P2 125.82(17) . . ?
C18 C14 P2 126.89(18) . . ?
C15 C14 Fe1 68.26(12) . . ?
C18 C14 Fe1 68.87(12) . . ?
P2 C14 Fe1 129.89(12) . . ?
C16 C15 C14 108.2(2) . . ?
C16 C15 Fe1 69.75(14) . . ?
C14 C15 Fe1 71.15(13) . . ?
C16 C15 H15 125.9 . . ?
C14 C15 H15 125.9 . . ?
Fe1 C15 H15 124.8 . . ?
C17 C16 C15 108.0(2) . . ?
C17 C16 Fe1 70.11(14) . . ?
C15 C16 Fe1 69.53(14) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 H16 126.0 . . ?
Fe1 C16 H16 125.9 . . ?
C16 C17 C18 108.6(2) . . ?
C16 C17 Fe1 69.47(14) . . ?
C18 C17 Fe1 70.02(13) . . ?
C16 C17 H17 125.7 . . ?
C18 C17 H17 125.7 . . ?
Fe1 C17 H17 126.4 . . ?
C17 C18 C14 107.9(2) . . ?
C17 C18 Fe1 69.65(13) . . ?
C14 C18 Fe1 70.54(12) . . ?
C17 C18 H18 126.1 . . ?
C14 C18 H18 126.1 . . ?
Fe1 C18 H18 125.3 . . ?
C20 C19 C24 118.5(2) . . ?
C20 C19 P2 123.59(17) . . ?
C24 C19 P2 117.95(17) . . ?
C21 C20 C19 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.8(2) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 119.5(2) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C26 C25 C30 118.7(2) . . ?
C26 C25 P2 119.84(16) . . ?
C30 C25 P2 121.49(18) . . ?
C25 C26 C27 120.7(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 119.9(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C25 120.5(2) . . ?
C29 C30 H30 119.8 . . ?
C25 C30 H30 119.8 . . ?
C32 C31 C13 108.0(2) . . ?
C32 C31 Fe1 70.09(13) . . ?
C13 C31 Fe1 70.45(13) . . ?
C32 C31 H31 126.0 . . ?
C13 C31 H31 126.0 . . ?
Fe1 C31 H31 125.1 . . ?
C31 C32 C33 108.3(2) . . ?
C31 C32 Fe1 69.49(13) . . ?
C33 C32 Fe1 69.79(13) . . ?
C31 C32 H32 125.8 . . ?
C33 C32 H32 125.8 . . ?
Fe1 C32 H32 126.5 . . ?
C34 C33 C32 108.4(2) . . ?
C34 C33 Fe1 70.24(13) . . ?
C32 C33 Fe1 69.76(13) . . ?
C34 C33 H33 125.8 . . ?
C32 C33 H33 125.8 . . ?
Fe1 C33 H33 125.8 . . ?
C33 C34 C13 108.2(2) . . ?
C33 C34 Fe1 69.66(13) . . ?
C13 C34 Fe1 69.89(13) . . ?
C33 C34 H34 125.9 . . ?
C13 C34 H34 125.9 . . ?
Fe1 C34 H34 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
Br1 Co1 2.3874(6) . ?
Br2 Co1 2.3640(6) . ?
Co1 P1 2.3527(9) . ?
Co1 P2 2.3758(9) . ?
Fe1 C15 2.042(2) . ?
Fe1 C16 2.045(3) . ?
Fe1 C31 2.045(2) . ?
Fe1 C32 2.053(2) . ?
Fe1 C33 2.054(2) . ?
Fe1 C17 2.054(2) . ?
Fe1 C18 2.059(2) . ?
Fe1 C34 2.061(2) . ?
Fe1 C13 2.068(2) . ?
Fe1 C14 2.081(2) . ?
P1 C13 1.801(2) . ?
P1 C7 1.818(2) . ?
P1 C1 1.826(2) . ?
P2 C14 1.817(2) . ?
P2 C25 1.824(2) . ?
P2 C19 1.833(2) . ?
C1 C6 1.393(3) . ?
C1 C2 1.396(3) . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.390(3) . ?
C7 C8 1.395(3) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C31 1.435(3) . ?
C13 C34 1.437(3) . ?
C14 C15 1.431(3) . ?
C14 C18 1.436(3) . ?
C15 C16 1.422(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.416(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.418(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.395(3) . ?
C19 C24 1.396(3) . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.389(3) . ?
C25 C30 1.405(3) . ?
C26 C27 1.393(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(3) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.416(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.420(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.411(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C24 H24 Br1 0.95 2.76 3.664(3) 160.1 .
C26 H26 Br2 0.95 2.87 3.774(2) 159.1 .
C31 H31 Br1 0.95 2.96 3.674(2) 133.3 .
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
C13 P1 C1 C6 168.46(18) . . . . ?
C7 P1 C1 C6 -83.0(2) . . . . ?
Co1 P1 C1 C6 49.7(2) . . . . ?
C13 P1 C1 C2 -7.3(2) . . . . ?
C7 P1 C1 C2 101.3(2) . . . . ?
Co1 P1 C1 C2 -125.98(18) . . . . ?
C6 C1 C2 C3 -0.5(4) . . . . ?
P1 C1 C2 C3 175.14(19) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 -0.6(4) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C2 C1 C6 C5 -0.1(4) . . . . ?
P1 C1 C6 C5 -176.06(19) . . . . ?
C13 P1 C7 C12 -107.13(19) . . . . ?
C1 P1 C7 C12 142.27(19) . . . . ?
Co1 P1 C7 C12 17.2(2) . . . . ?
C13 P1 C7 C8 68.0(2) . . . . ?
C1 P1 C7 C8 -42.6(2) . . . . ?
Co1 P1 C7 C8 -167.65(16) . . . . ?
C12 C7 C8 C9 2.3(4) . . . . ?
P1 C7 C8 C9 -172.88(19) . . . . ?
C7 C8 C9 C10 -0.9(4) . . . . ?
C8 C9 C10 C11 -1.4(4) . . . . ?
C9 C10 C11 C12 2.2(4) . . . . ?
C8 C7 C12 C11 -1.4(4) . . . . ?
P1 C7 C12 C11 173.79(19) . . . . ?
C10 C11 C12 C7 -0.8(4) . . . . ?
C7 P1 C13 C31 -172.62(19) . . . . ?
C1 P1 C13 C31 -61.7(2) . . . . ?
Co1 P1 C13 C31 55.9(2) . . . . ?
C7 P1 C13 C34 6.9(2) . . . . ?
C1 P1 C13 C34 117.8(2) . . . . ?
Co1 P1 C13 C34 -124.64(18) . . . . ?
C7 P1 C13 Fe1 98.02(15) . . . . ?
C1 P1 C13 Fe1 -151.01(13) . . . . ?
Co1 P1 C13 Fe1 -33.49(16) . . . . ?
C25 P2 C14 C15 157.07(19) . . . . ?
C19 P2 C14 C15 46.4(2) . . . . ?
Co1 P2 C14 C15 -76.0(2) . . . . ?
C25 P2 C14 C18 -20.2(2) . . . . ?
C19 P2 C14 C18 -130.9(2) . . . . ?
Co1 P2 C14 C18 106.72(19) . . . . ?
C25 P2 C14 Fe1 -112.47(15) . . . . ?
C19 P2 C14 Fe1 136.85(15) . . . . ?
Co1 P2 C14 Fe1 14.42(17) . . . . ?
C18 C14 C15 C16 2.2(3) . . . . ?
P2 C14 C15 C16 -175.52(16) . . . . ?
Fe1 C14 C15 C16 60.17(16) . . . . ?
C18 C14 C15 Fe1 -57.99(15) . . . . ?
P2 C14 C15 Fe1 124.31(17) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
Fe1 C15 C16 C17 59.81(17) . . . . ?
C14 C15 C16 Fe1 -61.05(16) . . . . ?
C15 C16 C17 C18 -0.2(3) . . . . ?
Fe1 C16 C17 C18 59.24(16) . . . . ?
C15 C16 C17 Fe1 -59.45(16) . . . . ?
C16 C17 C18 C14 1.6(3) . . . . ?
Fe1 C17 C18 C14 60.46(15) . . . . ?
C16 C17 C18 Fe1 -58.91(17) . . . . ?
C15 C14 C18 C17 -2.3(2) . . . . ?
P2 C14 C18 C17 175.37(17) . . . . ?
Fe1 C14 C18 C17 -59.90(16) . . . . ?
C15 C14 C18 Fe1 57.61(15) . . . . ?
P2 C14 C18 Fe1 -124.73(18) . . . . ?
C14 P2 C19 C20 95.6(2) . . . . ?
C25 P2 C19 C20 -13.6(2) . . . . ?
Co1 P2 C19 C20 -143.84(18) . . . . ?
C14 P2 C19 C24 -84.09(19) . . . . ?
C25 P2 C19 C24 166.73(18) . . . . ?
Co1 P2 C19 C24 36.5(2) . . . . ?
C24 C19 C20 C21 0.6(3) . . . . ?
P2 C19 C20 C21 -179.08(19) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C23 C24 C19 0.6(4) . . . . ?
C20 C19 C24 C23 -1.1(3) . . . . ?
P2 C19 C24 C23 178.64(18) . . . . ?
C14 P2 C25 C26 137.56(17) . . . . ?
C19 P2 C25 C26 -113.27(18) . . . . ?
Co1 P2 C25 C26 14.8(2) . . . . ?
C14 P2 C25 C30 -42.2(2) . . . . ?
C19 P2 C25 C30 66.94(19) . . . . ?
Co1 P2 C25 C30 -164.95(15) . . . . ?
C30 C25 C26 C27 1.7(3) . . . . ?
P2 C25 C26 C27 -178.11(16) . . . . ?
C25 C26 C27 C28 -1.4(3) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C27 C28 C29 C30 1.9(3) . . . . ?
C28 C29 C30 C25 -1.6(3) . . . . ?
C26 C25 C30 C29 -0.2(3) . . . . ?
P2 C25 C30 C29 179.58(16) . . . . ?
C34 C13 C31 C32 -1.3(2) . . . . ?
P1 C13 C31 C32 178.28(16) . . . . ?
Fe1 C13 C31 C32 -60.29(15) . . . . ?
C34 C13 C31 Fe1 58.99(15) . . . . ?
P1 C13 C31 Fe1 -121.43(17) . . . . ?
C13 C31 C32 C33 1.4(3) . . . . ?
Fe1 C31 C32 C33 -59.16(16) . . . . ?
C13 C31 C32 Fe1 60.52(15) . . . . ?
C31 C32 C33 C34 -0.9(3) . . . . ?
Fe1 C32 C33 C34 -59.86(16) . . . . ?
C31 C32 C33 Fe1 58.98(16) . . . . ?
C32 C33 C34 C13 0.1(3) . . . . ?
Fe1 C33 C34 C13 -59.49(15) . . . . ?
C32 C33 C34 Fe1 59.56(16) . . . . ?
C31 C13 C34 C33 0.8(2) . . . . ?
P1 C13 C34 C33 -178.81(16) . . . . ?
Fe1 C13 C34 C33 59.35(16) . . . . ?
C31 C13 C34 Fe1 -58.59(15) . . . . ?
P1 C13 C34 Fe1 121.84(18) . . . . ?
