# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_01
_database_code_depnum_ccdc_archive 'CCDC 1998989'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2020-04-24 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H28 Cl2 Co Fe P2'
_chemical_formula_weight         684.18

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6088(6)
_cell_length_b                   9.7213(6)
_cell_length_c                   18.0783(10)
_cell_angle_alpha                96.099(5)
_cell_angle_beta                 99.950(5)
_cell_angle_gamma                115.437(6)
_cell_volume                     1470.81(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19283
_cell_measurement_theta_min      2.927
_cell_measurement_theta_max      33.262

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_F_000             698
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.371
_shelx_estimated_absorpt_T_min   0.734
_shelx_estimated_absorpt_T_max   0.831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  1.000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12807
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.927
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5182
_reflns_number_gt                3995
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0801P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5182
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1191
_refine_ls_wR_factor_gt          0.1153
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         1.477
_refine_diff_density_min         -0.797
_refine_diff_density_rms         0.156

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1998990'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2020-04-24 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H28 Br2 Co Fe P2'
_chemical_formula_weight         773.10

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.680(3)
_cell_length_b                   9.912(3)
_cell_length_c                   18.224(5)
_cell_angle_alpha                97.298(10)
_cell_angle_beta                 99.411(10)
_cell_angle_gamma                116.006(8)
_cell_volume                     1511.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9888
_cell_measurement_theta_min      2.3299
_cell_measurement_theta_max      28.7433

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_F_000             770
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.803
_shelx_estimated_absorpt_T_min   0.581
_shelx_estimated_absorpt_T_max   0.658
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.72
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27337
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.325
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5326
_reflns_number_gt                4641
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²+0.7716P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5326
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0461
_refine_ls_wR_factor_gt          0.0447
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

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 .

_refine_diff_density_max         0.370
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.067

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1998991'
loop_
_audit_author_name
_audit_author_address
'Ivan Nemec'
;Palacky University
Czech Republic
;
_audit_update_record             
;
2020-04-24 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H28 Co Fe I2 P2'
_chemical_formula_weight         867.08

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.9206(5)
_cell_length_b                   18.0297(11)
_cell_length_c                   9.9691(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.857(2)
_cell_angle_gamma                90
_cell_volume                     1597.63(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.3409
_cell_measurement_theta_max      31.3854
_cell_measurement_temperature    150.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_F_000             842
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    3.028
_shelx_estimated_absorpt_T_min   0.612
_shelx_estimated_absorpt_T_max   0.794
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_process_details   
;
SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65681
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.259
_diffrn_reflns_theta_max         31.741
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10770
_reflns_number_gt                8825
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.942
_reflns_Friedel_fraction_max     0.990
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  ' enCIFer (Allen et al., 2004)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3606 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10770
_refine_ls_number_parameters     361
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0517
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.4773(5) 0.6242(2) 0.2319(5) 0.0158(9) Uani 1 1 d . . . . .
C2 C 0.5811(5) 0.6745(2) 0.2917(5) 0.0206(10) Uani 1 1 d . . . . .
H2 H 0.5639 0.6966 0.3755 0.025 Uiso 1 1 calc R U . . .
C3 C 0.7088(5) 0.6922(3) 0.2297(5) 0.0226(10) Uani 1 1 d . . . . .
H3 H 0.7805 0.7256 0.2719 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7327(5) 0.6616(3) 0.1065(5) 0.0270(11) Uani 1 1 d . . . . .
H4 H 0.8221 0.6730 0.0652 0.032 Uiso 1 1 calc R U . . .
C5 C 0.6273(6) 0.6146(3) 0.0432(5) 0.0275(11) Uani 1 1 d . . . . .
H5 H 0.6421 0.5951 -0.0432 0.033 Uiso 1 1 calc R U . . .
C6 C 0.4992(5) 0.5957(3) 0.1062(5) 0.0244(10) Uani 1 1 d . . . . .
H6 H 0.4266 0.5632 0.0627 0.029 Uiso 1 1 calc R U . . .
C7 C 0.2113(5) 0.6848(2) 0.3246(5) 0.0196(9) Uani 1 1 d . . . . .
C8 C 0.2033(6) 0.7266(3) 0.4415(5) 0.0258(11) Uani 1 1 d . . . . .
H8 H 0.2476 0.7088 0.5254 0.031 Uiso 1 1 calc R U . . .
C9 C 0.1293(6) 0.7951(3) 0.4337(6) 0.0322(12) Uani 1 1 d . . . . .
H9 H 0.1223 0.8237 0.5129 0.039 Uiso 1 1 calc R U . . .
C10 C 0.0662(6) 0.8215(3) 0.3113(6) 0.0310(13) Uani 1 1 d . . . . .
H10 H 0.0193 0.8688 0.3063 0.037 Uiso 1 1 calc R U . . .
C11 C 0.0715(5) 0.7790(3) 0.1964(6) 0.0287(11) Uani 1 1 d . . . . .
H11 H 0.0263 0.7968 0.1128 0.034 Uiso 1 1 calc R U . . .
C12 C 0.1427(5) 0.7107(2) 0.2027(5) 0.0226(10) Uani 1 1 d . . . . .
H12 H 0.1446 0.6814 0.1237 0.027 Uiso 1 1 calc R U . . .
C13 C 0.4327(5) 0.3743(2) 0.1775(5) 0.0164(9) Uani 1 1 d . . . . .
C14 C 0.5543(5) 0.4238(3) 0.1880(5) 0.0218(10) Uani 1 1 d . . . . .
H14 H 0.5595 0.4615 0.2550 0.026 Uiso 1 1 calc R U . . .
C15 C 0.6669(6) 0.4180(3) 0.1007(5) 0.0267(11) Uani 1 1 d . . . . .
H15 H 0.7491 0.4517 0.1080 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6598(6) 0.3636(3) 0.0034(5) 0.0287(12) Uani 1 1 d . . . . .
H16 H 0.7364 0.3603 -0.0569 0.034 Uiso 1 1 calc R U . . .
C17 C 0.5417(6) 0.3135(3) -0.0070(5) 0.0278(11) Uani 1 1 d . . . . .
H17 H 0.5389 0.2754 -0.0729 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4276(5) 0.3190(3) 0.0786(5) 0.0238(10) Uani 1 1 d . . . . .
H18 H 0.3458 0.2851 0.0701 0.029 Uiso 1 1 calc R U . . .
C19 C 0.1626(5) 0.3063(2) 0.2652(5) 0.0178(9) Uani 1 1 d . . . . .
C20 C 0.2124(6) 0.2394(3) 0.3233(6) 0.0351(13) Uani 1 1 d . . . . .
H20 H 0.3088 0.2364 0.3714 0.042 Uiso 1 1 calc R U . . .
C21 C 0.1211(7) 0.1771(3) 0.3108(7) 0.0396(16) Uani 1 1 d . . . . .
H21 H 0.1552 0.1317 0.3510 0.048 Uiso 1 1 calc R U . . .
C22 C -0.0180(6) 0.1804(3) 0.2410(5) 0.0292(12) Uani 1 1 d . . . . .
H22 H -0.0792 0.1373 0.2320 0.035 Uiso 1 1 calc R U . . .
C23 C -0.0690(6) 0.2462(3) 0.1841(5) 0.0314(13) Uani 1 1 d . . . . .
H23 H -0.1657 0.2486 0.1365 0.038 Uiso 1 1 calc R U . . .
C24 C 0.0209(6) 0.3092(3) 0.1962(5) 0.0250(11) Uani 1 1 d . . . . .
H24 H -0.0149 0.3545 0.1570 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3608(5) 0.3854(2) 0.4517(5) 0.0187(9) Uani 1 1 d . . . . .
C26 C 0.2713(6) 0.3878(3) 0.5643(5) 0.0237(10) Uani 1 1 d . . . . .
H26 H 0.1651 0.3932 0.5597 0.028 Uiso 1 1 calc R U . . .
C27 C 0.3687(6) 0.3807(3) 0.6841(5) 0.0304(12) Uani 1 1 d . . . . .
H27 H 0.3393 0.3801 0.7734 0.036 Uiso 1 1 calc R U . . .
C28 C 0.5183(6) 0.3746(3) 0.6457(5) 0.0307(12) Uani 1 1 d . . . . .
H28 H 0.6063 0.3696 0.7058 0.037 Uiso 1 1 calc R U . . .
C29 C 0.5147(6) 0.3772(3) 0.5035(5) 0.0253(11) Uani 1 1 d . . . . .
H29 H 0.5992 0.3741 0.4518 0.030 Uiso 1 1 calc R U . . .
C30 C 0.3886(5) 0.5760(2) 0.4869(4) 0.0173(9) Uani 1 1 d . . . . .
C31 C 0.5444(5) 0.5647(3) 0.5332(5) 0.0226(10) Uani 1 1 d . . . . .
H31 H 0.6269 0.5655 0.4789 0.027 Uiso 1 1 calc R U . . .
C32 C 0.5528(6) 0.5521(3) 0.6741(5) 0.0286(11) Uani 1 1 d . . . . .
H32 H 0.6423 0.5433 0.7305 0.034 Uiso 1 1 calc R U . . .
C33 C 0.4046(6) 0.5547(3) 0.7168(5) 0.0297(11) Uani 1 1 d . . . . .
H33 H 0.3779 0.5487 0.8064 0.036 Uiso 1 1 calc R U . . .
C34 C 0.3033(5) 0.5681(3) 0.6009(5) 0.0225(10) Uani 1 1 d . . . . .
H34 H 0.1969 0.5713 0.5998 0.027 Uiso 1 1 calc R U . . .
P1 P 0.31239(13) 0.59672(6) 0.31763(12) 0.0155(2) Uani 1 1 d . . . . .
P2 P 0.27792(13) 0.38933(6) 0.28105(12) 0.0151(2) Uani 1 1 d . . . . .
Fe1 Fe 0.42200(7) 0.47265(4) 0.57745(6) 0.01892(14) Uani 1 1 d . . . . .
Co1 Co 0.14950(5) 0.50085(4) 0.23375(5) 0.01465(11) Uani 1 1 d . . . . .
I1 I 0.07557(3) 0.50072(2) -0.02001(3) 0.02717(8) Uani 1 1 d . . . . .
I2 I -0.06503(3) 0.50784(2) 0.38808(3) 0.02345(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.384(7) . ?
C1 C2 1.394(6) . ?
C1 P1 1.831(5) . ?
C2 C3 1.379(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.394(7) . ?
C7 C8 1.395(7) . ?
C7 P1 1.830(5) . ?
C8 C9 1.400(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.383(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(7) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.401(6) . ?
C13 C14 1.402(7) . ?
C13 P2 1.813(5) . ?
C14 C15 1.389(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.386(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.388(6) . ?
C19 C20 1.395(7) . ?
C19 P2 1.816(5) . ?
C20 C21 1.386(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.372(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.375(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(7) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.432(7) . ?
C25 C29 1.433(6) . ?
C25 P2 1.798(5) . ?
C25 Fe1 2.057(5) . ?
C26 C27 1.422(7) . ?
C26 Fe1 2.034(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.423(8) . ?
C27 Fe1 2.047(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.416(7) . ?
C28 Fe1 2.056(5) . ?
C28 H28 0.9500 . ?
C29 Fe1 2.071(5) . ?
C29 H29 0.9500 . ?
C30 C34 1.427(7) . ?
C30 C31 1.441(6) . ?
C30 P1 1.804(5) . ?
C30 Fe1 2.081(5) . ?
C31 C32 1.419(7) . ?
C31 Fe1 2.055(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.424(7) . ?
C32 Fe1 2.037(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.425(7) . ?
C33 Fe1 2.044(5) . ?
C33 H33 0.9500 . ?
C34 Fe1 2.044(5) . ?
C34 H34 0.9500 . ?
P1 Co1 2.3648(13) . ?
P2 Co1 2.3423(13) . ?
Co1 I2 2.5581(6) . ?
Co1 I1 2.5596(6) . ?

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 119.3(4) . . ?
C6 C1 P1 120.2(3) . . ?
C2 C1 P1 120.5(4) . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 119.9(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.1(4) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C12 C7 C8 119.8(4) . . ?
C12 C7 P1 116.1(4) . . ?
C8 C7 P1 124.1(4) . . ?
C7 C8 C9 119.2(5) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 120.5(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.2(5) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 120.3(5) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
C18 C13 C14 119.0(4) . . ?
C18 C13 P2 121.8(4) . . ?
C14 C13 P2 118.9(4) . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.5(5) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.1(5) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C13 C18 H18 119.9 . . ?
C24 C19 C20 118.9(4) . . ?
C24 C19 P2 119.8(3) . . ?
C20 C19 P2 121.2(4) . . ?
C21 C20 C19 119.9(5) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C22 C21 C20 120.7(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 120.0(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 C24 120.0(5) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 120.5(5) . . ?
C19 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C29 107.5(4) . . ?
C26 C25 P2 121.9(3) . . ?
C29 C25 P2 130.5(4) . . ?
C26 C25 Fe1 68.6(3) . . ?
C29 C25 Fe1 70.2(3) . . ?
P2 C25 Fe1 127.8(2) . . ?
C27 C26 C25 108.3(4) . . ?
C27 C26 Fe1 70.1(3) . . ?
C25 C26 Fe1 70.4(3) . . ?
C27 C26 H26 125.9 . . ?
C25 C26 H26 125.9 . . ?
Fe1 C26 H26 125.2 . . ?
C26 C27 C28 107.5(5) . . ?
C26 C27 Fe1 69.1(3) . . ?
C28 C27 Fe1 70.0(3) . . ?
C26 C27 H27 126.2 . . ?
C28 C27 H27 126.2 . . ?
Fe1 C27 H27 126.2 . . ?
C29 C28 C27 108.9(4) . . ?
C29 C28 Fe1 70.5(3) . . ?
C27 C28 Fe1 69.4(3) . . ?
C29 C28 H28 125.5 . . ?
C27 C28 H28 125.5 . . ?
Fe1 C28 H28 126.1 . . ?
C28 C29 C25 107.7(5) . . ?
C28 C29 Fe1 69.3(3) . . ?
C25 C29 Fe1 69.1(3) . . ?
C28 C29 H29 126.1 . . ?
C25 C29 H29 126.1 . . ?
Fe1 C29 H29 126.9 . . ?
C34 C30 C31 107.2(4) . . ?
C34 C30 P1 125.6(3) . . ?
C31 C30 P1 127.2(4) . . ?
C34 C30 Fe1 68.4(3) . . ?
C31 C30 Fe1 68.6(3) . . ?
P1 C30 Fe1 128.3(2) . . ?
C32 C31 C30 107.9(4) . . ?
C32 C31 Fe1 69.0(3) . . ?
C30 C31 Fe1 70.6(3) . . ?
C32 C31 H31 126.0 . . ?
C30 C31 H31 126.0 . . ?
Fe1 C31 H31 125.9 . . ?
C31 C32 C33 108.5(4) . . ?
C31 C32 Fe1 70.4(3) . . ?
C33 C32 Fe1 69.9(3) . . ?
C31 C32 H32 125.7 . . ?
C33 C32 H32 125.7 . . ?
Fe1 C32 H32 125.6 . . ?
C32 C33 C34 107.7(4) . . ?
C32 C33 Fe1 69.3(3) . . ?
C34 C33 Fe1 69.6(3) . . ?
C32 C33 H33 126.1 . . ?
C34 C33 H33 126.1 . . ?
Fe1 C33 H33 126.5 . . ?
C33 C34 C30 108.6(4) . . ?
C33 C34 Fe1 69.6(3) . . ?
C30 C34 Fe1 71.1(3) . . ?
C33 C34 H34 125.7 . . ?
C30 C34 H34 125.7 . . ?
Fe1 C34 H34 125.1 . . ?
C30 P1 C7 107.0(2) . . ?
C30 P1 C1 103.8(2) . . ?
C7 P1 C1 101.6(2) . . ?
C30 P1 Co1 110.53(15) . . ?
C7 P1 Co1 110.95(15) . . ?
C1 P1 Co1 121.76(15) . . ?
C25 P2 C13 105.1(2) . . ?
C25 P2 C19 103.5(2) . . ?
C13 P2 C19 106.3(2) . . ?
C25 P2 Co1 112.31(15) . . ?
C13 P2 Co1 113.39(15) . . ?
C19 P2 Co1 115.25(15) . . ?
C26 Fe1 C32 155.3(2) . . ?
C26 Fe1 C33 120.0(2) . . ?
C32 Fe1 C33 40.8(2) . . ?
C26 Fe1 C34 107.16(19) . . ?
C32 Fe1 C34 68.6(2) . . ?
C33 Fe1 C34 40.8(2) . . ?
C26 Fe1 C27 40.8(2) . . ?
C32 Fe1 C27 118.2(2) . . ?
C33 Fe1 C27 101.5(2) . . ?
C34 Fe1 C27 118.5(2) . . ?
C26 Fe1 C31 162.58(19) . . ?
C32 Fe1 C31 40.6(2) . . ?
C33 Fe1 C31 68.5(2) . . ?
C34 Fe1 C31 68.56(19) . . ?
C27 Fe1 C31 156.4(2) . . ?
C26 Fe1 C28 68.3(2) . . ?
C32 Fe1 C28 104.0(2) . . ?
C33 Fe1 C28 116.8(2) . . ?
C34 Fe1 C28 153.1(2) . . ?
C27 Fe1 C28 40.6(2) . . ?
C31 Fe1 C28 123.4(2) . . ?
C26 Fe1 C25 40.98(19) . . ?
C32 Fe1 C25 159.7(2) . . ?
C33 Fe1 C25 159.5(2) . . ?
C34 Fe1 C25 126.92(19) . . ?
C27 Fe1 C25 68.6(2) . . ?
C31 Fe1 C25 127.26(19) . . ?
C28 Fe1 C25 68.02(19) . . ?
C26 Fe1 C29 68.5(2) . . ?
C32 Fe1 C29 121.5(2) . . ?
C33 Fe1 C29 154.0(2) . . ?
C34 Fe1 C29 165.07(19) . . ?
C27 Fe1 C29 68.2(2) . . ?
C31 Fe1 C29 111.0(2) . . ?
C28 Fe1 C29 40.1(2) . . ?
C25 Fe1 C29 40.62(18) . . ?
C26 Fe1 C30 125.18(19) . . ?
C32 Fe1 C30 68.35(19) . . ?
C33 Fe1 C30 68.3(2) . . ?
C34 Fe1 C30 40.48(18) . . ?
C27 Fe1 C30 156.9(2) . . ?
C31 Fe1 C30 40.79(17) . . ?
C28 Fe1 C30 162.6(2) . . ?
C25 Fe1 C30 113.57(17) . . ?
C29 Fe1 C30 129.51(19) . . ?
P2 Co1 P1 106.31(5) . . ?
P2 Co1 I2 107.41(4) . . ?
P1 Co1 I2 102.70(4) . . ?
P2 Co1 I1 106.19(4) . . ?
P1 Co1 I1 116.70(4) . . ?
I2 Co1 I1 116.82(2) . . ?

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 -3.9(7) . . . . ?
P1 C1 C2 C3 176.9(4) . . . . ?
C1 C2 C3 C4 1.6(7) . . . . ?
C2 C3 C4 C5 1.6(7) . . . . ?
C3 C4 C5 C6 -2.5(8) . . . . ?
C2 C1 C6 C5 3.0(7) . . . . ?
P1 C1 C6 C5 -177.7(4) . . . . ?
C4 C5 C6 C1 0.2(8) . . . . ?
C12 C7 C8 C9 -1.6(7) . . . . ?
P1 C7 C8 C9 176.7(4) . . . . ?
C7 C8 C9 C10 -0.7(7) . . . . ?
C8 C9 C10 C11 2.2(8) . . . . ?
C9 C10 C11 C12 -1.3(8) . . . . ?
C10 C11 C12 C7 -1.0(7) . . . . ?
C8 C7 C12 C11 2.5(7) . . . . ?
P1 C7 C12 C11 -176.0(4) . . . . ?
C18 C13 C14 C15 0.4(7) . . . . ?
P2 C13 C14 C15 -173.6(4) . . . . ?
C13 C14 C15 C16 0.0(7) . . . . ?
C14 C15 C16 C17 -0.9(8) . . . . ?
C15 C16 C17 C18 1.5(8) . . . . ?
C16 C17 C18 C13 -1.2(7) . . . . ?
C14 C13 C18 C17 0.2(7) . . . . ?
P2 C13 C18 C17 174.0(4) . . . . ?
C24 C19 C20 C21 0.4(9) . . . . ?
P2 C19 C20 C21 179.2(5) . . . . ?
C19 C20 C21 C22 0.4(10) . . . . ?
C20 C21 C22 C23 -0.9(9) . . . . ?
C21 C22 C23 C24 0.6(9) . . . . ?
C20 C19 C24 C23 -0.7(8) . . . . ?
P2 C19 C24 C23 -179.5(4) . . . . ?
C22 C23 C24 C19 0.2(8) . . . . ?
C29 C25 C26 C27 -0.4(6) . . . . ?
P2 C25 C26 C27 177.8(3) . . . . ?
Fe1 C25 C26 C27 -60.1(4) . . . . ?
C29 C25 C26 Fe1 59.7(3) . . . . ?
P2 C25 C26 Fe1 -122.1(3) . . . . ?
C25 C26 C27 C28 0.6(6) . . . . ?
Fe1 C26 C27 C28 -59.7(4) . . . . ?
C25 C26 C27 Fe1 60.3(3) . . . . ?
C26 C27 C28 C29 -0.5(6) . . . . ?
Fe1 C27 C28 C29 -59.6(4) . . . . ?
C26 C27 C28 Fe1 59.1(4) . . . . ?
C27 C28 C29 C25 0.2(6) . . . . ?
Fe1 C28 C29 C25 -58.7(3) . . . . ?
C27 C28 C29 Fe1 58.9(4) . . . . ?
C26 C25 C29 C28 0.1(6) . . . . ?
P2 C25 C29 C28 -177.8(4) . . . . ?
Fe1 C25 C29 C28 58.8(4) . . . . ?
C26 C25 C29 Fe1 -58.7(3) . . . . ?
P2 C25 C29 Fe1 123.3(4) . . . . ?
C34 C30 C31 C32 -1.5(5) . . . . ?
P1 C30 C31 C32 178.2(4) . . . . ?
Fe1 C30 C31 C32 -59.1(3) . . . . ?
C34 C30 C31 Fe1 57.7(3) . . . . ?
P1 C30 C31 Fe1 -122.6(4) . . . . ?
C30 C31 C32 C33 0.4(5) . . . . ?
Fe1 C31 C32 C33 -59.7(3) . . . . ?
C30 C31 C32 Fe1 60.1(3) . . . . ?
C31 C32 C33 C34 0.8(6) . . . . ?
Fe1 C32 C33 C34 -59.2(3) . . . . ?
C31 C32 C33 Fe1 60.0(3) . . . . ?
C32 C33 C34 C30 -1.7(6) . . . . ?
Fe1 C33 C34 C30 -60.7(3) . . . . ?
C32 C33 C34 Fe1 59.0(3) . . . . ?
C31 C30 C34 C33 1.9(5) . . . . ?
P1 C30 C34 C33 -177.8(3) . . . . ?
Fe1 C30 C34 C33 59.8(3) . . . . ?
C31 C30 C34 Fe1 -57.8(3) . . . . ?
P1 C30 C34 Fe1 122.5(4) . . . . ?
C34 C30 P1 C7 58.1(4) . . . . ?
C31 C30 P1 C7 -121.6(4) . . . . ?
Fe1 C30 P1 C7 147.4(3) . . . . ?
C34 C30 P1 C1 165.0(4) . . . . ?
C31 C30 P1 C1 -14.6(5) . . . . ?
Fe1 C30 P1 C1 -105.6(3) . . . . ?
C34 C30 P1 Co1 -62.8(4) . . . . ?
C31 C30 P1 Co1 117.5(4) . . . . ?
Fe1 C30 P1 Co1 26.5(3) . . . . ?
C12 C7 P1 C30 -179.7(3) . . . . ?
C8 C7 P1 C30 1.9(5) . . . . ?
C12 C7 P1 C1 71.8(4) . . . . ?
C8 C7 P1 C1 -106.6(4) . . . . ?
C12 C7 P1 Co1 -59.0(4) . . . . ?
C8 C7 P1 Co1 122.6(4) . . . . ?
C6 C1 P1 C30 133.7(4) . . . . ?
C2 C1 P1 C30 -47.1(4) . . . . ?
C6 C1 P1 C7 -115.4(4) . . . . ?
C2 C1 P1 C7 63.9(4) . . . . ?
C6 C1 P1 Co1 8.5(5) . . . . ?
C2 C1 P1 Co1 -172.3(3) . . . . ?
C26 C25 P2 C13 -173.9(4) . . . . ?
C29 C25 P2 C13 3.8(5) . . . . ?
Fe1 C25 P2 C13 99.5(3) . . . . ?
C26 C25 P2 C19 -62.6(4) . . . . ?
C29 C25 P2 C19 115.1(5) . . . . ?
Fe1 C25 P2 C19 -149.2(3) . . . . ?
C26 C25 P2 Co1 62.4(4) . . . . ?
C29 C25 P2 Co1 -120.0(4) . . . . ?
Fe1 C25 P2 Co1 -24.2(3) . . . . ?
C18 C13 P2 C25 126.4(4) . . . . ?
C14 C13 P2 C25 -59.8(4) . . . . ?
C18 C13 P2 C19 17.0(4) . . . . ?
C14 C13 P2 C19 -169.2(4) . . . . ?
C18 C13 P2 Co1 -110.6(4) . . . . ?
C14 C13 P2 Co1 63.2(4) . . . . ?
C24 C19 P2 C25 139.2(4) . . . . ?
C20 C19 P2 C25 -39.6(5) . . . . ?
C24 C19 P2 C13 -110.4(4) . . . . ?
C20 C19 P2 C13 70.8(5) . . . . ?
C24 C19 P2 Co1 16.1(5) . . . . ?
C20 C19 P2 Co1 -162.7(4) . . . . ?

_refine_diff_density_max         0.615
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.227

