# 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_i2950
_database_code_depnum_ccdc_archive 'CCDC 1980151'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2020-01-27 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
_audit_creation_date             2019-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H40 Fe P2'
_chemical_formula_sum            'C40 H40 Fe P2'
_chemical_formula_weight         638.51
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.5144(4)
_cell_length_b                   25.1345(8)
_cell_length_c                   15.3247(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.919(3)
_cell_angle_gamma                90
_cell_volume                     3239.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16324
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      1.35
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.916
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.9798
_exptl_absorpt_correction_T_min  0.6909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14949
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.846
_diffrn_reflns_theta_min         1.570
_diffrn_ambient_temperature      100.(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
 134 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5165
_reflns_number_total             6884
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6884
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.076
_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)+(0.0268P)²+8.2114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1119
_refine_ls_wR_factor_ref         0.1302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C15(H15), C22(H22), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
  C36(H36), C37(H37), C38(H38), C39(H39), C40(H40)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.6907(4) 0.49036(13) 0.2033(2) 0.0262(7) Uani 1 1 d . . . . .
C2 C 0.5411(4) 0.46605(14) 0.1719(2) 0.0264(7) Uani 1 1 d . . . . .
H2 H 0.508244 0.431753 0.187948 0.032 Uiso 1 1 calc R . . . .
C3 C 0.4504(4) 0.50144(14) 0.1134(2) 0.0311(8) Uani 1 1 d . . . . .
H3 H 0.346889 0.494809 0.082240 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5392(4) 0.54841(15) 0.1087(2) 0.0342(8) Uani 1 1 d . . . . .
H4 H 0.506125 0.578763 0.073675 0.041 Uiso 1 1 calc R . . . .
C5 C 0.6865(4) 0.54248(14) 0.1654(2) 0.0308(8) Uani 1 1 d . . . . .
H5 H 0.767996 0.568541 0.176368 0.037 Uiso 1 1 calc R . . . .
C6 C 0.3208(4) 0.58167(14) 0.2633(2) 0.0276(7) Uani 1 1 d . . . . .
C7 C 0.4699(4) 0.60290(14) 0.3033(2) 0.0276(7) Uani 1 1 d . . . . .
H7 H 0.509362 0.637236 0.292550 0.033 Uiso 1 1 calc R . . . .
C8 C 0.5493(4) 0.56463(14) 0.3615(2) 0.0310(8) Uani 1 1 d . . . . .
H8 H 0.650955 0.568597 0.396525 0.037 Uiso 1 1 calc R . . . .
C9 C 0.4499(4) 0.51911(14) 0.3583(2) 0.0309(8) Uani 1 1 d . . . . .
H9 H 0.473217 0.487268 0.391099 0.037 Uiso 1 1 calc R . . . .
C10 C 0.3099(4) 0.52930(14) 0.2977(2) 0.0283(7) Uani 1 1 d . . . . .
H10 H 0.223550 0.505383 0.282528 0.034 Uiso 1 1 calc R . . . .
C11 C 0.9940(4) 0.43025(13) 0.2103(2) 0.0248(7) Uani 1 1 d . . . . .
C12 C 1.1214(4) 0.40285(13) 0.2608(2) 0.0271(7) Uani 1 1 d . . . . .
C13 C 1.2264(4) 0.37356(14) 0.2187(2) 0.0311(8) Uani 1 1 d . . . . .
H13 H 1.310359 0.354731 0.253584 0.037 Uiso 1 1 calc R . . . .
C14 C 1.2121(4) 0.37103(14) 0.1278(2) 0.0323(8) Uani 1 1 d . . . . .
C15 C 1.0932(4) 0.40061(14) 0.0786(2) 0.0310(8) Uani 1 1 d . . . . .
H15 H 1.085220 0.400543 0.016120 0.037 Uiso 1 1 calc R . . . .
C16 C 0.9846(4) 0.43047(13) 0.1171(2) 0.0261(7) Uani 1 1 d . . . . .
C17 C 1.1485(4) 0.40361(15) 0.3609(2) 0.0328(8) Uani 1 1 d . . . . .
H17A H 1.136635 0.440046 0.381641 0.049 Uiso 1 1 calc GR . . . .
H17B H 1.256004 0.390768 0.382978 0.049 Uiso 1 1 calc GR . . . .
H17C H 1.070435 0.380497 0.382709 0.049 Uiso 1 1 calc GR . . . .
C18 C 1.3234(4) 0.33821(17) 0.0825(3) 0.0428(10) Uani 1 1 d . . . . .
H18A H 1.264188 0.322047 0.029127 0.064 Uiso 1 1 calc GR . . . .
H18B H 1.370799 0.310156 0.122576 0.064 Uiso 1 1 calc GR . . . .
H18C H 1.407599 0.361047 0.066329 0.064 Uiso 1 1 calc GR . . . .
C19 C 0.8628(4) 0.46084(15) 0.0548(2) 0.0316(8) Uani 1 1 d . . . . .
H19A H 0.874032 0.498975 0.067645 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.756021 0.449125 0.062445 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.879104 0.454221 -0.006145 0.047 Uiso 1 1 calc GR . . . .
C20 C 0.7686(4) 0.40981(13) 0.3300(2) 0.0234(7) Uani 1 1 d . . . . .
C21 C 0.7139(4) 0.36156(13) 0.2886(2) 0.0247(7) Uani 1 1 d . . . . .
C22 C 0.6344(4) 0.32539(14) 0.3345(2) 0.0279(7) Uani 1 1 d . . . . .
H22 H 0.598599 0.293013 0.306183 0.034 Uiso 1 1 calc R . . . .
C23 C 0.6049(4) 0.33432(14) 0.4195(2) 0.0298(7) Uani 1 1 d . . . . .
C24 C 0.6619(4) 0.38124(15) 0.4601(2) 0.0301(7) Uani 1 1 d . . . . .
H24 H 0.643865 0.388208 0.518670 0.036 Uiso 1 1 calc R . . . .
C25 C 0.7446(4) 0.41840(14) 0.4178(2) 0.0265(7) Uani 1 1 d . . . . .
C26 C 0.7396(4) 0.34601(13) 0.1965(2) 0.0275(7) Uani 1 1 d . . . . .
H26A H 0.852073 0.337514 0.196921 0.041 Uiso 1 1 calc GR . . . .
H26B H 0.708986 0.375661 0.155914 0.041 Uiso 1 1 calc GR . . . .
H26C H 0.674529 0.314798 0.177093 0.041 Uiso 1 1 calc GR . . . .
C27 C 0.5157(5) 0.29493(16) 0.4667(3) 0.0408(9) Uani 1 1 d . . . . .
H27A H 0.420154 0.283293 0.427253 0.061 Uiso 1 1 calc GR . . . .
H27B H 0.484982 0.311663 0.519290 0.061 Uiso 1 1 calc GR . . . .
H27C H 0.583753 0.264115 0.484387 0.061 Uiso 1 1 calc GR . . . .
C28 C 0.8093(4) 0.46620(15) 0.4702(2) 0.0333(8) Uani 1 1 d . . . . .
H28A H 0.917250 0.458581 0.500086 0.050 Uiso 1 1 calc GR . . . .
H28B H 0.741076 0.474583 0.514336 0.050 Uiso 1 1 calc GR . . . .
H28C H 0.811815 0.496624 0.430480 0.050 Uiso 1 1 calc GR . . . .
C29 C 0.0336(4) 0.64027(14) 0.2524(2) 0.0310(8) Uani 1 1 d . . . . .
C30 C 0.0426(5) 0.63047(18) 0.3418(3) 0.0440(10) Uani 1 1 d . . . . .
H30 H 0.124428 0.607902 0.370231 0.053 Uiso 1 1 calc R . . . .
C31 C -0.0638(5) 0.65251(19) 0.3909(3) 0.0493(11) Uani 1 1 d . . . . .
H31 H -0.053606 0.645578 0.452480 0.059 Uiso 1 1 calc R . . . .
C32 C -0.1849(5) 0.68461(17) 0.3503(3) 0.0447(10) Uani 1 1 d . . . . .
H32 H -0.257042 0.700551 0.384008 0.054 Uiso 1 1 calc R . . . .
C33 C -0.2004(4) 0.69338(16) 0.2610(3) 0.0423(10) Uani 1 1 d . . . . .
H33 H -0.285903 0.714444 0.232478 0.051 Uiso 1 1 calc R . . . .
C34 C -0.0922(4) 0.67167(15) 0.2124(3) 0.0367(8) Uani 1 1 d . . . . .
H34 H -0.103877 0.678284 0.150665 0.044 Uiso 1 1 calc R . . . .
C35 C 0.2654(4) 0.67124(15) 0.1499(2) 0.0329(8) Uani 1 1 d . . . . .
C36 C 0.3118(4) 0.71319(15) 0.2081(3) 0.0345(8) Uani 1 1 d . . . . .
H36 H 0.283389 0.712730 0.265681 0.041 Uiso 1 1 calc R . . . .
C37 C 0.3983(4) 0.75515(14) 0.1828(3) 0.0376(9) Uani 1 1 d . . . . .
H37 H 0.430671 0.783065 0.223400 0.045 Uiso 1 1 calc R . . . .
C38 C 0.4385(5) 0.75713(16) 0.0990(3) 0.0437(10) Uani 1 1 d . . . . .
H38 H 0.500331 0.785789 0.082345 0.052 Uiso 1 1 calc R . . . .
C39 C 0.3881(5) 0.71708(16) 0.0397(3) 0.0427(9) Uani 1 1 d . . . . .
H39 H 0.412231 0.718744 -0.018772 0.051 Uiso 1 1 calc R . . . .
C40 C 0.3028(4) 0.67460(16) 0.0649(3) 0.0373(8) Uani 1 1 d . . . . .
H40 H 0.269016 0.647205 0.023504 0.045 Uiso 1 1 calc R . . . .
Fe1 Fe 0.50413(6) 0.53485(2) 0.23597(3) 0.02570(13) Uani 1 1 d . . . . .
P1 P 0.86217(10) 0.46509(4) 0.27688(6) 0.02509(19) Uani 1 1 d . . . . .
P2 P 0.16616(11) 0.61090(4) 0.18180(6) 0.0302(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 C2 1.428(5) . ?
C1 C5 1.431(5) . ?
C1 Fe1 2.067(3) . ?
C1 P1 1.816(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.406(5) . ?
C2 Fe1 2.037(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.410(5) . ?
C3 Fe1 2.044(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.419(5) . ?
C4 Fe1 2.047(3) . ?
C5 H5 0.9500 . ?
C5 Fe1 2.034(3) . ?
C6 C7 1.425(5) . ?
C6 C10 1.426(5) . ?
C6 Fe1 2.050(3) . ?
C6 P2 1.823(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.411(5) . ?
C7 Fe1 2.042(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.420(5) . ?
C8 Fe1 2.045(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.416(5) . ?
C9 Fe1 2.037(3) . ?
C10 H10 0.9500 . ?
C10 Fe1 2.033(3) . ?
C11 C12 1.411(5) . ?
C11 C16 1.418(5) . ?
C11 P1 1.850(3) . ?
C12 C13 1.391(5) . ?
C12 C17 1.515(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(5) . ?
C14 C15 1.382(5) . ?
C14 C18 1.504(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(5) . ?
C16 C19 1.504(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.414(5) . ?
C20 C25 1.408(4) . ?
C20 P1 1.852(3) . ?
C21 C22 1.388(5) . ?
C21 C26 1.513(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(5) . ?
C23 C24 1.386(5) . ?
C23 C27 1.500(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(5) . ?
C25 C28 1.502(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.382(5) . ?
C29 C34 1.394(5) . ?
C29 P2 1.835(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.381(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(5) . ?
C35 C40 1.391(5) . ?
C35 P2 1.839(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.380(5) . ?
C40 H40 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
C2 C1 C5 106.9(3) . . ?
C2 C1 Fe1 68.50(18) . . ?
C2 C1 P1 130.5(3) . . ?
C5 C1 Fe1 68.34(18) . . ?
C5 C1 P1 122.7(3) . . ?
P1 C1 Fe1 127.78(17) . . ?
C1 C2 H2 125.8 . . ?
C1 C2 Fe1 70.79(19) . . ?
C3 C2 C1 108.5(3) . . ?
C3 C2 H2 125.8 . . ?
C3 C2 Fe1 70.1(2) . . ?
Fe1 C2 H2 124.9 . . ?
C2 C3 H3 125.8 . . ?
C2 C3 C4 108.5(3) . . ?
C2 C3 Fe1 69.58(19) . . ?
C4 C3 H3 125.8 . . ?
C4 C3 Fe1 70.0(2) . . ?
Fe1 C3 H3 126.3 . . ?
C3 C4 H4 125.9 . . ?
C3 C4 C5 108.1(3) . . ?
C3 C4 Fe1 69.73(19) . . ?
C5 C4 H4 125.9 . . ?
C5 C4 Fe1 69.17(19) . . ?
Fe1 C4 H4 126.7 . . ?
C1 C5 H5 126.0 . . ?
C1 C5 Fe1 70.84(18) . . ?
C4 C5 C1 108.0(3) . . ?
C4 C5 H5 126.0 . . ?
C4 C5 Fe1 70.14(19) . . ?
Fe1 C5 H5 124.6 . . ?
C7 C6 C10 107.0(3) . . ?
C7 C6 Fe1 69.33(18) . . ?
C7 C6 P2 130.1(3) . . ?
C10 C6 Fe1 68.96(18) . . ?
C10 C6 P2 122.9(3) . . ?
P2 C6 Fe1 125.66(17) . . ?
C6 C7 H7 125.5 . . ?
C6 C7 Fe1 69.91(19) . . ?
C8 C7 C6 108.9(3) . . ?
C8 C7 H7 125.5 . . ?
C8 C7 Fe1 69.9(2) . . ?
Fe1 C7 H7 126.2 . . ?
C7 C8 H8 126.2 . . ?
C7 C8 C9 107.6(3) . . ?
C7 C8 Fe1 69.7(2) . . ?
C9 C8 H8 126.2 . . ?
C9 C8 Fe1 69.4(2) . . ?
Fe1 C8 H8 126.3 . . ?
C8 C9 H9 125.8 . . ?
C8 C9 Fe1 69.92(19) . . ?
C10 C9 C8 108.3(3) . . ?
C10 C9 H9 125.8 . . ?
C10 C9 Fe1 69.50(19) . . ?
Fe1 C9 H9 126.3 . . ?
C6 C10 H10 125.9 . . ?
C6 C10 Fe1 70.17(18) . . ?
C9 C10 C6 108.2(3) . . ?
C9 C10 H10 125.9 . . ?
C9 C10 Fe1 69.79(19) . . ?
Fe1 C10 H10 125.7 . . ?
C12 C11 C16 118.2(3) . . ?
C12 C11 P1 114.1(2) . . ?
C16 C11 P1 127.6(2) . . ?
C11 C12 C17 122.2(3) . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 C17 117.9(3) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 122.0(3) . . ?
C14 C13 H13 119.0 . . ?
C13 C14 C15 117.8(3) . . ?
C13 C14 C18 121.8(3) . . ?
C15 C14 C18 120.3(3) . . ?
C14 C15 H15 118.7 . . ?
C14 C15 C16 122.6(3) . . ?
C16 C15 H15 118.7 . . ?
C11 C16 C19 124.5(3) . . ?
C15 C16 C11 119.2(3) . . ?
C15 C16 C19 116.3(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P1 125.5(2) . . ?
C25 C20 C21 118.3(3) . . ?
C25 C20 P1 116.2(2) . . ?
C20 C21 C26 123.7(3) . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 C26 117.1(3) . . ?
C21 C22 H22 118.5 . . ?
C23 C22 C21 123.0(3) . . ?
C23 C22 H22 118.5 . . ?
C22 C23 C24 117.4(3) . . ?
C22 C23 C27 121.8(3) . . ?
C24 C23 C27 120.8(3) . . ?
C23 C24 H24 119.0 . . ?
C23 C24 C25 122.0(3) . . ?
C25 C24 H24 119.0 . . ?
C20 C25 C28 122.5(3) . . ?
C24 C25 C20 120.1(3) . . ?
C24 C25 C28 117.3(3) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 117.2(3) . . ?
C30 C29 P2 124.6(3) . . ?
C34 C29 P2 118.0(3) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 C29 121.9(4) . . ?
C31 C30 H30 119.0 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(4) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.6(4) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.8 . . ?
C32 C33 C34 120.3(4) . . ?
C34 C33 H33 119.8 . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.1(4) . . ?
C33 C34 H34 119.4 . . ?
C36 C35 P2 123.3(3) . . ?
C40 C35 C36 118.0(4) . . ?
C40 C35 P2 118.7(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.7(4) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(4) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 H40 119.5 . . ?
C39 C40 C35 121.1(4) . . ?
C39 C40 H40 119.5 . . ?
C2 Fe1 C1 40.71(13) . . ?
C2 Fe1 C3 40.31(13) . . ?
C2 Fe1 C4 68.05(14) . . ?
C2 Fe1 C6 139.96(13) . . ?
C2 Fe1 C7 178.44(14) . . ?
C2 Fe1 C8 138.04(14) . . ?
C2 Fe1 C9 110.63(14) . . ?
C3 Fe1 C1 68.01(13) . . ?
C3 Fe1 C4 40.32(15) . . ?
C3 Fe1 C6 110.81(14) . . ?
C3 Fe1 C8 176.38(15) . . ?
C4 Fe1 C1 68.15(13) . . ?
C4 Fe1 C6 109.12(14) . . ?
C5 Fe1 C1 40.83(13) . . ?
C5 Fe1 C2 68.68(14) . . ?
C5 Fe1 C3 68.32(15) . . ?
C5 Fe1 C4 40.69(14) . . ?
C5 Fe1 C6 136.31(14) . . ?
C5 Fe1 C7 111.74(14) . . ?
C5 Fe1 C8 114.70(15) . . ?
C5 Fe1 C9 143.90(15) . . ?
C6 Fe1 C1 177.04(14) . . ?
C7 Fe1 C1 138.69(14) . . ?
C7 Fe1 C3 141.24(14) . . ?
C7 Fe1 C4 113.30(14) . . ?
C7 Fe1 C6 40.76(13) . . ?
C7 Fe1 C8 40.40(13) . . ?
C8 Fe1 C1 112.74(14) . . ?
C8 Fe1 C4 143.29(15) . . ?
C8 Fe1 C6 68.62(14) . . ?
C9 Fe1 C1 114.24(14) . . ?
C9 Fe1 C3 135.68(15) . . ?
C9 Fe1 C4 175.01(15) . . ?
C9 Fe1 C6 68.57(14) . . ?
C9 Fe1 C7 68.10(14) . . ?
C9 Fe1 C8 40.70(14) . . ?
C10 Fe1 C1 141.90(14) . . ?
C10 Fe1 C2 111.30(14) . . ?
C10 Fe1 C3 108.49(14) . . ?
C10 Fe1 C4 134.74(15) . . ?
C10 Fe1 C5 175.36(14) . . ?
C10 Fe1 C6 40.88(13) . . ?
C10 Fe1 C7 68.41(14) . . ?
C10 Fe1 C8 68.62(14) . . ?
C10 Fe1 C9 40.71(14) . . ?
C1 P1 C11 108.70(15) . . ?
C1 P1 C20 100.18(14) . . ?
C11 P1 C20 103.10(15) . . ?
C6 P2 C29 101.70(15) . . ?
C6 P2 C35 101.62(16) . . ?
C29 P2 C35 100.05(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_i2934
_database_code_depnum_ccdc_archive 'CCDC 1980153'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2020-01-27 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
_audit_creation_date             2019-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H52 Fe P2 Se2'
_chemical_formula_sum            'C46 H52 Fe P2 Se2'
_chemical_formula_weight         880.58
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4268(4)
_cell_length_b                   13.3560(5)
_cell_length_c                   16.4319(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.866(3)
_cell_angle_gamma                90
_cell_volume                     2221.63(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22228
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      1.53
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.760
_exptl_absorpt_coefficient_mu    2.079
_exptl_absorpt_correction_T_max  0.7570
_exptl_absorpt_correction_T_min  0.3895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14224
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.842
_diffrn_reflns_theta_min         1.989
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
 208 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4145
_reflns_number_total             4710
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.525
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         4710
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.049
_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)+(0.0412P)²+2.3399P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0829
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C5(H5), C17(H17), C8(H8), C10(H10), C19(H19)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C22(H22A,H22B,H22C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Se1 Se 0.30146(2) 0.60488(2) 0.70259(2) 0.02604(8) Uani 1 1 d . . . . .
Fe1 Fe 0.0000 0.5000 0.5000 0.01803(10) Uani 1 2 d S T P . .
P1 P 0.15609(5) 0.69643(4) 0.62467(3) 0.01918(12) Uani 1 1 d . . . . .
C6 C 0.0029(2) 0.73319(16) 0.65455(14) 0.0211(4) Uani 1 1 d . . . . .
C4 C -0.0262(2) 0.58686(16) 0.39481(14) 0.0239(5) Uani 1 1 d . . . . .
H4 H -0.0951 0.5811 0.3454 0.029 Uiso 1 1 calc R . . . .
C18 C 0.3514(2) 1.00687(17) 0.60610(15) 0.0249(5) Uani 1 1 d . . . . .
C9 C -0.2348(2) 0.79470(18) 0.69511(16) 0.0272(5) Uani 1 1 d . . . . .
C3 C 0.0979(2) 0.53683(17) 0.41077(14) 0.0235(4) Uani 1 1 d . . . . .
H3 H 0.1259 0.4919 0.3736 0.028 Uiso 1 1 calc R . . . .
C20 C 0.2595(2) 0.88147(17) 0.68297(15) 0.0240(5) Uani 1 1 d . . . . .
C2 C 0.1725(2) 0.56505(16) 0.49102(14) 0.0211(4) Uani 1 1 d . . . . .
H2 H 0.2586 0.5419 0.5174 0.025 Uiso 1 1 calc R . . . .
C16 C 0.2810(2) 0.84477(17) 0.54211(14) 0.0217(4) Uani 1 1 d . . . . .
C5 C -0.0288(2) 0.64644(16) 0.46526(14) 0.0214(4) Uani 1 1 d . . . . .
H5 H -0.1004 0.6872 0.4718 0.026 Uiso 1 1 calc R . . . .
C11 C -0.0734(2) 0.81350(16) 0.61090(14) 0.0234(4) Uani 1 1 d . . . . .
C1 C 0.0955(2) 0.63475(16) 0.52560(13) 0.0201(4) Uani 1 1 d . . . . .
C17 C 0.3362(2) 0.93967(17) 0.54041(14) 0.0237(4) Uani 1 1 d . . . . .
H17 H 0.3646 0.9590 0.4919 0.028 Uiso 1 1 calc R . . . .
C21 C 0.2733(2) 0.78030(18) 0.46623(14) 0.0266(5) Uani 1 1 d . . . . .
H21A H 0.1805 0.7662 0.4395 0.040 Uiso 1 1 calc GR . . . .
H21B H 0.3201 0.7172 0.4832 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.3142 0.8154 0.4265 0.040 Uiso 1 1 calc GR . . . .
C7 C -0.0421(2) 0.68498(16) 0.71934(14) 0.0227(4) Uani 1 1 d . . . . .
C8 C -0.1590(2) 0.71723(17) 0.73735(15) 0.0262(5) Uani 1 1 d . . . . .
H8 H -0.1884 0.6844 0.7809 0.031 Uiso 1 1 calc R . . . .
C15 C 0.2379(2) 0.81608(16) 0.61360(13) 0.0205(4) Uani 1 1 d . . . . .
C10 C -0.1887(2) 0.84160(17) 0.63269(15) 0.0263(5) Uani 1 1 d . . . . .
H10 H -0.2384 0.8957 0.6034 0.032 Uiso 1 1 calc R . . . .
C19 C 0.3149(2) 0.97495(18) 0.67758(15) 0.0258(5) Uani 1 1 d . . . . .
H19 H 0.3283 1.0186 0.7245 0.031 Uiso 1 1 calc R . . . .
C23 C 0.2242(3) 0.85659(19) 0.76439(15) 0.0310(5) Uani 1 1 d . . . . .
H23A H 0.1296 0.8682 0.7586 0.046 Uiso 1 1 calc GR . . . .
H23B H 0.2753 0.8992 0.8091 0.046 Uiso 1 1 calc GR . . . .
H23C H 0.2448 0.7861 0.7784 0.046 Uiso 1 1 calc GR . . . .
C12 C 0.0292(2) 0.60140(18) 0.77370(15) 0.0283(5) Uani 1 1 d . . . . .
H12A H 0.0541 0.5495 0.7382 0.042 Uiso 1 1 calc GR . . . .
H12B H -0.0291 0.5724 0.8062 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.1088 0.6280 0.8120 0.042 Uiso 1 1 calc GR . . . .
C14 C -0.0379(2) 0.87548(17) 0.54225(15) 0.0260(5) Uani 1 1 d . . . . .
H14A H 0.0196 0.9310 0.5674 0.039 Uiso 1 1 calc GR . . . .
H14B H -0.1187 0.9022 0.5053 0.039 Uiso 1 1 calc GR . . . .
H14C H 0.0083 0.8333 0.5096 0.039 Uiso 1 1 calc GR . . . .
C22 C 0.4045(3) 1.11060(18) 0.60044(17) 0.0322(5) Uani 1 1 d . . . . .
H22A H 0.4264 1.1191 0.5461 0.048 Uiso 1 1 calc GR . . . .
H22B H 0.4842 1.1203 0.6455 0.048 Uiso 1 1 calc GR . . . .
H22C H 0.3376 1.1600 0.6060 0.048 Uiso 1 1 calc GR . . . .
C13 C -0.3616(3) 0.8264(2) 0.71600(19) 0.0379(6) Uani 1 1 d . . . . .
H13A H -0.4145 0.7670 0.7208 0.057 Uiso 1 1 calc GR . . . .
H13B H -0.4114 0.8699 0.6715 0.057 Uiso 1 1 calc GR . . . .
H13C H -0.3416 0.8628 0.7693 0.057 Uiso 1 1 calc GR . . . .


_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
Se1 P1 2.1216(6) . ?
Fe1 C4 2.045(2) . ?
Fe1 C4 2.045(2) 3_566 ?
Fe1 C3 2.038(2) . ?
Fe1 C3 2.038(2) 3_566 ?
Fe1 C2 2.035(2) . ?
Fe1 C2 2.035(2) 3_566 ?
Fe1 C5 2.039(2) 3_566 ?
Fe1 C5 2.039(2) . ?
Fe1 C1 2.051(2) . ?
Fe1 C1 2.051(2) 3_566 ?
P1 C6 1.847(2) . ?
P1 C1 1.798(2) . ?
P1 C15 1.841(2) . ?
C6 C11 1.423(3) . ?
C6 C7 1.417(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.424(3) . ?
C4 C5 1.411(3) . ?
C18 C17 1.383(3) . ?
C18 C19 1.386(3) . ?
C18 C22 1.503(3) . ?
C9 C8 1.383(3) . ?
C9 C10 1.383(3) . ?
C9 C13 1.504(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.412(3) . ?
C20 C15 1.411(3) . ?
C20 C19 1.387(3) . ?
C20 C23 1.507(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.433(3) . ?
C16 C17 1.395(3) . ?
C16 C21 1.501(3) . ?
C16 C15 1.408(3) . ?
C5 H5 0.9500 . ?
C5 C1 1.440(3) . ?
C11 C10 1.386(3) . ?
C11 C14 1.515(3) . ?
C17 H17 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C7 C8 1.391(3) . ?
C7 C12 1.509(3) . ?
C8 H8 0.9500 . ?
C10 H10 0.9500 . ?
C19 H19 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
C4 Fe1 C4 180.0 3_566 . ?
C4 Fe1 C1 111.38(9) . 3_566 ?
C4 Fe1 C1 111.38(9) 3_566 . ?
C4 Fe1 C1 68.62(9) . . ?
C4 Fe1 C1 68.62(9) 3_566 3_566 ?
C3 Fe1 C4 40.82(9) 3_566 3_566 ?
C3 Fe1 C4 40.82(9) . . ?
C3 Fe1 C4 139.18(9) 3_566 . ?
C3 Fe1 C4 139.18(9) . 3_566 ?
C3 Fe1 C3 180.0 . 3_566 ?
C3 Fe1 C5 68.46(9) . . ?
C3 Fe1 C5 111.54(9) . 3_566 ?
C3 Fe1 C5 111.54(9) 3_566 . ?
C3 Fe1 C5 68.46(9) 3_566 3_566 ?
C3 Fe1 C1 111.51(9) 3_566 . ?
C3 Fe1 C1 68.49(9) . . ?
C3 Fe1 C1 68.49(9) 3_566 3_566 ?
C3 Fe1 C1 111.51(9) . 3_566 ?
C2 Fe1 C4 68.76(9) 3_566 3_566 ?
C2 Fe1 C4 111.25(9) . 3_566 ?
C2 Fe1 C4 111.25(9) 3_566 . ?
C2 Fe1 C4 68.75(9) . . ?
C2 Fe1 C3 139.42(9) . 3_566 ?
C2 Fe1 C3 139.42(9) 3_566 . ?
C2 Fe1 C3 40.58(9) . . ?
C2 Fe1 C3 40.58(9) 3_566 3_566 ?
C2 Fe1 C2 180.0 3_566 . ?
C2 Fe1 C5 110.86(9) . 3_566 ?
C2 Fe1 C5 69.14(9) . . ?
C2 Fe1 C5 69.14(9) 3_566 3_566 ?
C2 Fe1 C5 110.86(9) 3_566 . ?
C2 Fe1 C1 41.05(8) . . ?
C2 Fe1 C1 138.94(8) 3_566 . ?
C2 Fe1 C1 41.05(8) 3_566 3_566 ?
C2 Fe1 C1 138.95(8) . 3_566 ?
C5 Fe1 C4 139.59(9) . 3_566 ?
C5 Fe1 C4 40.41(9) 3_566 3_566 ?
C5 Fe1 C4 139.59(9) 3_566 . ?
C5 Fe1 C4 40.41(9) . . ?
C5 Fe1 C5 180.00(12) 3_566 . ?
C5 Fe1 C1 41.21(8) . . ?
C5 Fe1 C1 41.21(8) 3_566 3_566 ?
C5 Fe1 C1 138.79(8) 3_566 . ?
C5 Fe1 C1 138.79(8) . 3_566 ?
C1 Fe1 C1 180.00(11) . 3_566 ?
C6 P1 Se1 122.09(7) . . ?
C1 P1 Se1 109.11(7) . . ?
C1 P1 C6 102.94(10) . . ?
C1 P1 C15 112.25(10) . . ?
C15 P1 Se1 106.20(7) . . ?
C15 P1 C6 104.26(10) . . ?
C11 C6 P1 118.76(16) . . ?
C7 C6 P1 122.83(17) . . ?
C7 C6 C11 118.41(19) . . ?
Fe1 C4 H4 126.7 . . ?
C3 C4 Fe1 69.32(12) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 Fe1 69.59(12) . . ?
C5 C4 H4 126.0 . . ?
C5 C4 C3 108.0(2) . . ?
C17 C18 C19 117.3(2) . . ?
C17 C18 C22 121.6(2) . . ?
C19 C18 C22 121.1(2) . . ?
C8 C9 C13 121.6(2) . . ?
C10 C9 C8 116.9(2) . . ?
C10 C9 C13 121.5(2) . . ?
Fe1 C3 H3 126.4 . . ?
C4 C3 Fe1 69.87(12) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 Fe1 69.60(12) . . ?
C2 C3 C4 108.64(19) . . ?
C2 C3 H3 125.7 . . ?
C15 C20 C23 123.7(2) . . ?
C19 C20 C15 119.6(2) . . ?
C19 C20 C23 116.7(2) . . ?
Fe1 C2 H2 125.6 . . ?
C3 C2 Fe1 69.82(12) . . ?
C3 C2 H2 126.0 . . ?
C3 C2 C1 107.95(19) . . ?
C1 C2 Fe1 70.09(12) . . ?
C1 C2 H2 126.0 . . ?
C17 C16 C21 116.4(2) . . ?
C17 C16 C15 118.7(2) . . ?
C15 C16 C21 124.9(2) . . ?
Fe1 C5 H5 125.8 . . ?
C4 C5 Fe1 70.01(12) . . ?
C4 C5 H5 125.9 . . ?
C4 C5 C1 108.20(19) . . ?
C1 C5 Fe1 69.83(12) . . ?
C1 C5 H5 125.9 . . ?
C6 C11 C14 125.5(2) . . ?
C10 C11 C6 119.3(2) . . ?
C10 C11 C14 115.2(2) . . ?
P1 C1 Fe1 129.45(11) . . ?
C2 C1 Fe1 68.86(12) . . ?
C2 C1 P1 123.23(16) . . ?
C2 C1 C5 107.17(19) . . ?
C5 C1 Fe1 68.96(12) . . ?
C5 C1 P1 129.54(17) . . ?
C18 C17 C16 123.0(2) . . ?
C18 C17 H17 118.5 . . ?
C16 C17 H17 118.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C6 C7 C12 125.2(2) . . ?
C8 C7 C6 119.0(2) . . ?
C8 C7 C12 115.8(2) . . ?
C9 C8 C7 123.3(2) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
C20 C15 P1 116.45(16) . . ?
C16 C15 P1 124.54(16) . . ?
C16 C15 C20 119.0(2) . . ?
C9 C10 C11 123.1(2) . . ?
C9 C10 H10 118.4 . . ?
C11 C10 H10 118.4 . . ?
C18 C19 C20 122.3(2) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

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
Se1 P1 C6 C11 164.39(14) . . . . ?
Se1 P1 C6 C7 -15.5(2) . . . . ?
Se1 P1 C1 Fe1 61.48(15) . . . . ?
Se1 P1 C1 C2 -27.41(19) . . . . ?
Se1 P1 C1 C5 155.86(18) . . . . ?
Se1 P1 C15 C20 -76.03(17) . . . . ?
Se1 P1 C15 C16 102.97(18) . . . . ?
Fe1 C4 C3 C2 -58.97(15) . . . . ?
Fe1 C4 C5 C1 59.61(15) . . . . ?
Fe1 C3 C2 C1 -59.97(14) . . . . ?
Fe1 C2 C1 P1 124.13(16) . . . . ?
Fe1 C2 C1 C5 -58.50(14) . . . . ?
Fe1 C5 C1 P1 -124.42(18) . . . . ?
Fe1 C5 C1 C2 58.44(14) . . . . ?
P1 C6 C11 C10 179.88(17) . . . . ?
P1 C6 C11 C14 -2.0(3) . . . . ?
P1 C6 C7 C8 -179.64(17) . . . . ?
P1 C6 C7 C12 2.2(3) . . . . ?
C6 P1 C1 Fe1 -69.55(16) . . . . ?
C6 P1 C1 C2 -158.44(18) . . . . ?
C6 P1 C1 C5 24.8(2) . . . . ?
C6 P1 C15 C20 54.11(19) . . . . ?
C6 P1 C15 C16 -126.90(19) . . . . ?
C6 C11 C10 C9 -0.5(3) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C4 C3 C2 Fe1 59.13(15) . . . . ?
C4 C3 C2 C1 -0.8(2) . . . . ?
C4 C5 C1 Fe1 -59.72(15) . . . . ?
C4 C5 C1 P1 175.86(16) . . . . ?
C4 C5 C1 C2 -1.3(2) . . . . ?
C3 C4 C5 Fe1 -58.84(15) . . . . ?
C3 C4 C5 C1 0.8(2) . . . . ?
C3 C2 C1 Fe1 59.80(15) . . . . ?
C3 C2 C1 P1 -176.07(15) . . . . ?
C3 C2 C1 C5 1.3(2) . . . . ?
C5 C4 C3 Fe1 59.01(15) . . . . ?
C5 C4 C3 C2 0.0(2) . . . . ?
C11 C6 C7 C8 0.5(3) . . . . ?
C11 C6 C7 C12 -177.7(2) . . . . ?
C1 P1 C6 C11 -72.89(19) . . . . ?
C1 P1 C6 C7 107.26(19) . . . . ?
C1 P1 C15 C20 164.81(17) . . . . ?
C1 P1 C15 C16 -16.2(2) . . . . ?
C17 C18 C19 C20 -2.9(3) . . . . ?
C17 C16 C15 P1 177.06(16) . . . . ?
C17 C16 C15 C20 -4.0(3) . . . . ?
C21 C16 C17 C18 -179.2(2) . . . . ?
C21 C16 C15 P1 -3.4(3) . . . . ?
C21 C16 C15 C20 175.6(2) . . . . ?
C7 C6 C11 C10 -0.3(3) . . . . ?
C7 C6 C11 C14 177.8(2) . . . . ?
C8 C9 C10 C11 0.9(4) . . . . ?
C15 P1 C6 C11 44.45(19) . . . . ?
C15 P1 C6 C7 -135.40(18) . . . . ?
C15 P1 C1 Fe1 178.91(13) . . . . ?
C15 P1 C1 C2 90.02(19) . . . . ?
C15 P1 C1 C5 -86.7(2) . . . . ?
C15 C20 C19 C18 -0.5(3) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C10 C9 C8 C7 -0.6(3) . . . . ?
C19 C18 C17 C16 3.0(3) . . . . ?
C19 C20 C15 P1 -176.92(17) . . . . ?
C19 C20 C15 C16 4.0(3) . . . . ?
C23 C20 C15 P1 2.4(3) . . . . ?
C23 C20 C15 C16 -176.7(2) . . . . ?
C23 C20 C19 C18 -179.9(2) . . . . ?
C12 C7 C8 C9 178.3(2) . . . . ?
C14 C11 C10 C9 -178.7(2) . . . . ?
C22 C18 C17 C16 -176.7(2) . . . . ?
C22 C18 C19 C20 176.7(2) . . . . ?
C13 C9 C8 C7 179.3(2) . . . . ?
C13 C9 C10 C11 -179.0(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 1.000 177.9 48.0 ?
2 0.500 0.500 0.500 177.9 48.0 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_i2999
_database_code_depnum_ccdc_archive 'CCDC 1980154'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2020-01-27 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
_audit_creation_date             2019-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H40 Fe P2 Se2'
_chemical_formula_sum            'C40 H40 Fe P2 Se2'
_chemical_formula_weight         796.43
_chemical_melting_point          ?
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'
Fe Fe 0.3463 0.8444 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   31.3894(12)
_cell_length_b                   14.2794(4)
_cell_length_c                   26.1071(11)
_cell_angle_alpha                90
_cell_angle_beta                 143.827(2)
_cell_angle_gamma                90
_cell_volume                     6906.7(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16092
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      1.63
_shelx_estimated_absorpt_T_max   0.901
_shelx_estimated_absorpt_T_min   0.660
_exptl_absorpt_coefficient_mu    2.666
_exptl_absorpt_correction_T_max  0.8817
_exptl_absorpt_correction_T_min  0.4115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15330
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.806
_diffrn_reflns_theta_min         1.626
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
 128 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5461
_reflns_number_total             7312
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.168
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.034
_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)+(0.0605P)²+64.5571P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1441
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C25(H25), C27(H27), C34(H34), C36(H36)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Se1 Se 0.52046(3) 0.44257(4) 0.37848(3) 0.02934(14) Uani 1 1 d . . . . .
Se2 Se 0.64578(3) 0.87080(3) 0.60367(3) 0.02711(14) Uani 1 1 d . . . . .
Fe1 Fe 0.68960(4) 0.64249(5) 0.55448(5) 0.02361(17) Uani 1 1 d . . . . .
P1 P 0.63167(6) 0.41523(9) 0.48595(8) 0.0220(3) Uani 1 1 d . . . . .
P2 P 0.57426(7) 0.82047(8) 0.47691(8) 0.0233(3) Uani 1 1 d . . . . .
C1 C 0.6831(3) 0.5050(3) 0.5662(3) 0.0245(10) Uani 1 1 d . . . . .
C2 C 0.7573(3) 0.5317(4) 0.6299(3) 0.0285(11) Uani 1 1 d . . . . .
H2 H 0.788988 0.506217 0.635791 0.034 Uiso 1 1 calc R . . . .
C3 C 0.7743(3) 0.6032(4) 0.6825(4) 0.0337(12) Uani 1 1 d . . . . .
H3 H 0.819644 0.633815 0.729513 0.040 Uiso 1 1 calc R . . . .
C4 C 0.7126(3) 0.6213(4) 0.6534(4) 0.0311(11) Uani 1 1 d . . . . .
H4 H 0.709460 0.665679 0.677456 0.037 Uiso 1 1 calc R . . . .
C5 C 0.6565(3) 0.5612(3) 0.5821(3) 0.0279(11) Uani 1 1 d . . . . .
H5 H 0.609197 0.558484 0.550116 0.033 Uiso 1 1 calc R . . . .
C6 C 0.6286(3) 0.7597(3) 0.4831(3) 0.0255(10) Uani 1 1 d . . . . .
C7 C 0.7034(3) 0.7785(4) 0.5473(4) 0.0308(11) Uani 1 1 d . . . . .
H7 H 0.731327 0.823776 0.592311 0.037 Uiso 1 1 calc R . . . .
C8 C 0.7289(3) 0.7187(4) 0.5330(4) 0.0338(12) Uani 1 1 d . . . . .
H8 H 0.776922 0.716611 0.566889 0.041 Uiso 1 1 calc R . . . .
C9 C 0.6704(3) 0.6619(4) 0.4591(3) 0.0285(11) Uani 1 1 d . . . . .
H9 H 0.672364 0.616395 0.434496 0.034 Uiso 1 1 calc R . . . .
C10 C 0.6088(3) 0.6854(3) 0.4289(3) 0.0267(10) Uani 1 1 d . . . . .
H10 H 0.562489 0.657167 0.381319 0.032 Uiso 1 1 calc R . . . .
C11 C 0.6568(2) 0.3101(3) 0.5456(3) 0.0236(10) Uani 1 1 d . . . . .
C12 C 0.6115(3) 0.2325(3) 0.5011(3) 0.0269(10) Uani 1 1 d . . . . .
H12 H 0.567811 0.234555 0.439668 0.032 Uiso 1 1 calc R . . . .
C13 C 0.6292(3) 0.1528(4) 0.5451(3) 0.0277(11) Uani 1 1 d . . . . .
H13 H 0.598012 0.100072 0.513945 0.033 Uiso 1 1 calc R . . . .
C14 C 0.6924(3) 0.1493(4) 0.6345(3) 0.0271(10) Uani 1 1 d . . . . .
H14 H 0.704243 0.094769 0.665120 0.032 Uiso 1 1 calc R . . . .
C15 C 0.7383(3) 0.2261(4) 0.6792(4) 0.0335(12) Uani 1 1 d . . . . .
H15 H 0.782666 0.223123 0.740466 0.040 Uiso 1 1 calc R . . . .
C16 C 0.7202(3) 0.3069(4) 0.6355(4) 0.0321(12) Uani 1 1 d . . . . .
H16 H 0.751064 0.359981 0.666805 0.039 Uiso 1 1 calc R . . . .
C17 C 0.6700(3) 0.4018(3) 0.4597(3) 0.0246(10) Uani 1 1 d . . . . .
C18 C 0.6304(3) 0.4251(4) 0.3786(3) 0.0313(11) Uani 1 1 d . . . . .
H18 H 0.581842 0.445299 0.335127 0.038 Uiso 1 1 calc R . . . .
C19 C 0.6611(3) 0.4193(4) 0.3601(4) 0.0381(13) Uani 1 1 d . . . . .
H19 H 0.633390 0.435379 0.303888 0.046 Uiso 1 1 calc R . . . .
C20 C 0.7312(3) 0.3905(4) 0.4223(4) 0.0374(13) Uani 1 1 d . . . . .
H20 H 0.752349 0.388090 0.409694 0.045 Uiso 1 1 calc R . . . .
C21 C 0.7708(3) 0.3651(4) 0.5031(4) 0.0346(12) Uani 1 1 d . . . . .
H21 H 0.819062 0.344019 0.545903 0.041 Uiso 1 1 calc R . . . .
C22 C 0.7408(3) 0.3700(4) 0.5226(4) 0.0290(11) Uani 1 1 d . . . . .
H22 H 0.768237 0.351867 0.578301 0.035 Uiso 1 1 calc R . . . .
C23 C 0.5012(3) 0.7361(3) 0.4186(3) 0.0260(10) Uani 1 1 d . . . . .
C24 C 0.4505(3) 0.7203(3) 0.3300(3) 0.0226(9) Uani 1 1 d . . . . .
C25 C 0.3974(3) 0.6524(3) 0.2862(3) 0.0261(10) Uani 1 1 d . . . . .
H25 H 0.363936 0.640631 0.226899 0.031 Uiso 1 1 calc R . . . .
C26 C 0.3913(3) 0.6015(3) 0.3249(3) 0.0259(10) Uani 1 1 d . . . . .
C27 C 0.4395(3) 0.6211(3) 0.4106(3) 0.0261(10) Uani 1 1 d . . . . .
H27 H 0.434786 0.588096 0.437433 0.031 Uiso 1 1 calc R . . . .
C28 C 0.4945(3) 0.6863(3) 0.4594(3) 0.0238(10) Uani 1 1 d . . . . .
C29 C 0.4467(3) 0.7718(3) 0.2759(3) 0.0264(10) Uani 1 1 d . . . . .
H29A H 0.417030 0.828156 0.251145 0.040 Uiso 1 1 calc GR . . . .
H29B H 0.425094 0.731005 0.228950 0.040 Uiso 1 1 calc GR . . . .
H29C H 0.495458 0.789720 0.312502 0.040 Uiso 1 1 calc GR . . . .
C30 C 0.3351(3) 0.5265(4) 0.2762(3) 0.0305(11) Uani 1 1 d . . . . .
H30A H 0.296243 0.536946 0.213695 0.046 Uiso 1 1 calc GR . . . .
H30B H 0.315267 0.528529 0.291775 0.046 Uiso 1 1 calc GR . . . .
H30C H 0.357082 0.465112 0.291447 0.046 Uiso 1 1 calc GR . . . .
C31 C 0.5404(3) 0.7023(4) 0.5500(3) 0.0308(11) Uani 1 1 d . . . . .
H31A H 0.591343 0.694640 0.590172 0.046 Uiso 1 1 calc GR . . . .
H31B H 0.527686 0.656899 0.564316 0.046 Uiso 1 1 calc GR . . . .
H31C H 0.532484 0.765940 0.555227 0.046 Uiso 1 1 calc GR . . . .
C32 C 0.5281(3) 0.9252(3) 0.4077(3) 0.0296(11) Uani 1 1 d . . . . .
C33 C 0.4741(3) 0.9640(3) 0.3869(3) 0.0264(10) Uani 1 1 d . . . . .
C34 C 0.4407(3) 1.0464(4) 0.3400(3) 0.0321(12) Uani 1 1 d . . . . .
H34 H 0.404308 1.071746 0.326309 0.039 Uiso 1 1 calc R . . . .
C35 C 0.4580(3) 1.0932(4) 0.3124(4) 0.0344(12) Uani 1 1 d . . . . .
C36 C 0.5113(3) 1.0545(4) 0.3332(3) 0.0319(12) Uani 1 1 d . . . . .
H36 H 0.523823 1.085826 0.314467 0.038 Uiso 1 1 calc R . . . .
C37 C 0.5471(3) 0.9721(4) 0.3802(4) 0.0312(11) Uani 1 1 d . . . . .
C38 C 0.4506(3) 0.9220(4) 0.4150(3) 0.0282(11) Uani 1 1 d . . . . .
H38A H 0.420511 0.866774 0.379453 0.042 Uiso 1 1 calc GR . . . .
H38B H 0.422928 0.968463 0.407511 0.042 Uiso 1 1 calc GR . . . .
H38C H 0.493383 0.903625 0.476200 0.042 Uiso 1 1 calc GR . . . .
C39 C 0.4212(3) 1.1842(4) 0.2623(4) 0.0446(15) Uani 1 1 d . . . . .
H39A H 0.377744 1.192392 0.241013 0.067 Uiso 1 1 calc GR . . . .
H39B H 0.407876 1.182623 0.213059 0.067 Uiso 1 1 calc GR . . . .
H39C H 0.454347 1.236574 0.300580 0.067 Uiso 1 1 calc GR . . . .
C40 C 0.6042(3) 0.9385(4) 0.3987(4) 0.0350(12) Uani 1 1 d . . . . .
H40A H 0.651741 0.942546 0.461168 0.052 Uiso 1 1 calc GR . . . .
H40B H 0.603571 0.977821 0.367333 0.052 Uiso 1 1 calc GR . . . .
H40C H 0.594375 0.873363 0.379637 0.052 Uiso 1 1 calc GR . . . .


_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
Se1 P1 2.0971(13) . ?
Se2 P2 2.1246(14) . ?
Fe1 C1 2.023(5) . ?
Fe1 C2 2.035(5) . ?
Fe1 C3 2.052(6) . ?
Fe1 C4 2.068(5) . ?
Fe1 C5 2.039(5) . ?
Fe1 C6 2.045(5) . ?
Fe1 C7 2.031(5) . ?
Fe1 C8 2.034(5) . ?
Fe1 C9 2.054(5) . ?
Fe1 C10 2.033(5) . ?
P1 C1 1.783(5) . ?
P1 C11 1.822(5) . ?
P1 C17 1.814(5) . ?
P2 C6 1.801(5) . ?
P2 C23 1.842(5) . ?
P2 C32 1.836(5) . ?
C1 C2 1.441(7) . ?
C1 C5 1.441(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.424(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.423(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.417(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.427(7) . ?
C6 C10 1.447(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.414(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.425(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.419(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(7) . ?
C11 C16 1.390(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.381(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(7) . ?
C17 C22 1.396(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.370(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.376(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.411(7) . ?
C23 C28 1.430(7) . ?
C24 C25 1.396(6) . ?
C24 C29 1.508(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(7) . ?
C26 C27 1.381(7) . ?
C26 C30 1.502(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(7) . ?
C28 C31 1.491(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.413(7) . ?
C32 C37 1.416(8) . ?
C33 C34 1.382(7) . ?
C33 C38 1.520(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(8) . ?
C35 C36 1.392(8) . ?
C35 C39 1.515(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.389(7) . ?
C37 C40 1.510(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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
C1 Fe1 C2 41.61(19) . . ?
C1 Fe1 C3 69.2(2) . . ?
C1 Fe1 C4 69.2(2) . . ?
C1 Fe1 C5 41.56(19) . . ?
C1 Fe1 C6 142.99(19) . . ?
C1 Fe1 C7 175.72(19) . . ?
C1 Fe1 C8 135.9(2) . . ?
C1 Fe1 C9 110.3(2) . . ?
C1 Fe1 C10 112.9(2) . . ?
C2 Fe1 C3 40.8(2) . . ?
C2 Fe1 C4 68.8(2) . . ?
C2 Fe1 C6 175.32(19) . . ?
C2 Fe1 C8 106.9(2) . . ?
C2 Fe1 C9 109.5(2) . . ?
C3 Fe1 C4 40.4(2) . . ?
C3 Fe1 C9 137.6(2) . . ?
C5 Fe1 C2 69.3(2) . . ?
C5 Fe1 C3 68.2(2) . . ?
C5 Fe1 C4 40.4(2) . . ?
C5 Fe1 C6 114.8(2) . . ?
C5 Fe1 C8 176.2(2) . . ?
C5 Fe1 C9 140.5(2) . . ?
C6 Fe1 C3 137.5(2) . . ?
C6 Fe1 C4 112.6(2) . . ?
C6 Fe1 C9 69.0(2) . . ?
C7 Fe1 C2 134.4(2) . . ?
C7 Fe1 C3 108.6(2) . . ?
C7 Fe1 C4 111.6(2) . . ?
C7 Fe1 C5 141.6(2) . . ?
C7 Fe1 C6 40.99(19) . . ?
C7 Fe1 C8 40.7(2) . . ?
C7 Fe1 C9 68.6(2) . . ?
C8 Fe1 C3 108.6(2) . . ?
C8 Fe1 C4 138.2(2) . . ?
C8 Fe1 C6 68.9(2) . . ?
C8 Fe1 C9 40.8(2) . . ?
C9 Fe1 C4 178.0(2) . . ?
C10 Fe1 C2 139.8(2) . . ?
C10 Fe1 C3 177.4(2) . . ?
C10 Fe1 C4 141.4(2) . . ?
C10 Fe1 C5 114.4(2) . . ?
C10 Fe1 C6 41.6(2) . . ?
C10 Fe1 C7 69.2(2) . . ?
C10 Fe1 C8 68.9(2) . . ?
C10 Fe1 C9 40.6(2) . . ?
C1 P1 Se1 112.90(16) . . ?
C1 P1 C11 103.4(2) . . ?
C1 P1 C17 105.8(2) . . ?
C11 P1 Se1 113.64(15) . . ?
C17 P1 Se1 114.21(18) . . ?
C17 P1 C11 106.0(2) . . ?
C6 P2 Se2 106.85(18) . . ?
C6 P2 C23 102.5(2) . . ?
C6 P2 C32 114.7(2) . . ?
C23 P2 Se2 123.63(18) . . ?
C32 P2 Se2 105.05(17) . . ?
C32 P2 C23 104.6(2) . . ?
P1 C1 Fe1 128.8(3) . . ?
C2 C1 Fe1 69.6(3) . . ?
C2 C1 P1 129.3(4) . . ?
C5 C1 Fe1 69.8(3) . . ?
C5 C1 P1 123.6(4) . . ?
C5 C1 C2 106.9(4) . . ?
Fe1 C2 H2 126.4 . . ?
C1 C2 Fe1 68.7(3) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 Fe1 70.3(3) . . ?
C3 C2 C1 107.6(4) . . ?
C3 C2 H2 126.2 . . ?
Fe1 C3 H3 126.7 . . ?
C2 C3 Fe1 69.0(3) . . ?
C2 C3 H3 125.5 . . ?
C4 C3 Fe1 70.4(3) . . ?
C4 C3 C2 109.0(5) . . ?
C4 C3 H3 125.5 . . ?
Fe1 C4 H4 127.5 . . ?
C3 C4 Fe1 69.2(3) . . ?
C3 C4 H4 126.2 . . ?
C3 C4 C5 107.6(5) . . ?
C5 C4 Fe1 68.7(3) . . ?
C5 C4 H4 126.2 . . ?
Fe1 C5 H5 126.4 . . ?
C1 C5 Fe1 68.6(3) . . ?
C1 C5 H5 125.6 . . ?
C4 C5 Fe1 71.0(3) . . ?
C4 C5 C1 108.8(5) . . ?
C4 C5 H5 125.6 . . ?
P2 C6 Fe1 126.7(3) . . ?
C7 C6 Fe1 69.0(3) . . ?
C7 C6 P2 123.7(4) . . ?
C7 C6 C10 106.8(4) . . ?
C10 C6 Fe1 68.8(3) . . ?
C10 C6 P2 129.5(4) . . ?
Fe1 C7 H7 126.2 . . ?
C6 C7 Fe1 70.0(3) . . ?
C6 C7 H7 125.6 . . ?
C8 C7 Fe1 69.8(3) . . ?
C8 C7 C6 108.7(5) . . ?
C8 C7 H7 125.6 . . ?
Fe1 C8 H8 125.9 . . ?
C7 C8 Fe1 69.5(3) . . ?
C7 C8 H8 125.8 . . ?
C7 C8 C9 108.4(5) . . ?
C9 C8 Fe1 70.3(3) . . ?
C9 C8 H8 125.8 . . ?
Fe1 C9 H9 127.8 . . ?
C8 C9 Fe1 68.9(3) . . ?
C8 C9 H9 126.1 . . ?
C10 C9 Fe1 68.9(3) . . ?
C10 C9 C8 107.9(5) . . ?
C10 C9 H9 126.1 . . ?
Fe1 C10 H10 125.5 . . ?
C6 C10 Fe1 69.7(3) . . ?
C6 C10 H10 125.9 . . ?
C9 C10 Fe1 70.5(3) . . ?
C9 C10 C6 108.2(4) . . ?
C9 C10 H10 125.9 . . ?
C12 C11 P1 119.8(4) . . ?
C16 C11 P1 120.8(4) . . ?
C16 C11 C12 119.3(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(5) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.7(5) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 H16 120.1 . . ?
C15 C16 C11 119.7(5) . . ?
C15 C16 H16 120.1 . . ?
C18 C17 P1 120.3(4) . . ?
C18 C17 C22 119.5(5) . . ?
C22 C17 P1 120.1(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(5) . . ?
C21 C20 H20 120.2 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C17 C22 H22 120.3 . . ?
C21 C22 C17 119.5(5) . . ?
C21 C22 H22 120.3 . . ?
C24 C23 P2 117.6(4) . . ?
C24 C23 C28 119.5(4) . . ?
C28 C23 P2 122.9(4) . . ?
C23 C24 C29 126.1(4) . . ?
C25 C24 C23 118.3(4) . . ?
C25 C24 C29 115.6(4) . . ?
C24 C25 H25 118.4 . . ?
C26 C25 C24 123.1(5) . . ?
C26 C25 H25 118.4 . . ?
C25 C26 C27 117.5(4) . . ?
C25 C26 C30 121.3(5) . . ?
C27 C26 C30 121.2(5) . . ?
C26 C27 H27 118.4 . . ?
C28 C27 C26 123.2(5) . . ?
C28 C27 H27 118.4 . . ?
C23 C28 C31 124.8(4) . . ?
C27 C28 C23 118.2(5) . . ?
C27 C28 C31 117.0(4) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 P2 116.5(4) . . ?
C33 C32 C37 119.0(5) . . ?
C37 C32 P2 124.3(4) . . ?
C32 C33 C38 124.0(5) . . ?
C34 C33 C32 119.4(5) . . ?
C34 C33 C38 116.6(5) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 C33 122.7(5) . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C36 117.6(5) . . ?
C34 C35 C39 121.4(5) . . ?
C36 C35 C39 121.0(5) . . ?
C35 C36 H36 118.6 . . ?
C37 C36 C35 122.7(5) . . ?
C37 C36 H36 118.6 . . ?
C32 C37 C40 124.3(5) . . ?
C36 C37 C32 118.6(5) . . ?
C36 C37 C40 117.1(5) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_i3004
_database_code_depnum_ccdc_archive 'CCDC 1980152'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2020-01-27 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_i3004               
;
PROBLEM: Check Calcd Resid. Dens.  0.70A   From Br2            -2.59 eA-3
RESPONSE: High residual electron densities peak and hole close to the heaviest atom (Br). 
;
_vrf_PLAT972_i3004_2             
;
PROBLEM: Check Calcd Resid. Dens.  0.41A   From Br2            -1.97 eA-3
RESPONSE: High residual electron densities peak and hole close to the heaviest atom (Br).
;
_vrf_PLAT972_i3004_3             
;
PROBLEM: Check Calcd Resid. Dens.  0.45A   From Br2            -1.89 eA-3
RESPONSE: High residual electron densities peak and hole close to the heaviest atom (Br).
;
# Added during the CSD deposition process: Monday 27 January 2020 03:29 PM
# end Validation Reply Form

_audit_creation_date             2019-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H30 Br Fe P'
_chemical_formula_sum            'C28 H30 Br Fe P'
_chemical_formula_weight         533.25
_chemical_melting_point          ?
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4912(4)
_cell_length_b                   23.5605(7)
_cell_length_c                   23.4724(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.731(3)
_cell_angle_gamma                90
_cell_volume                     4695.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    37053
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      1.23
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.582
_exptl_absorpt_coefficient_mu    2.426
_exptl_absorpt_correction_T_max  0.8802
_exptl_absorpt_correction_T_min  0.4923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28237
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.225
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
 204 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7562
_reflns_number_total             9214
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.192
_refine_diff_density_min         -2.629
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         9214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.025
_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)+(0.0592P)²+28.9592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1310
_refine_ls_wR_factor_ref         0.1470
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C15(H15), C22(H22), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35),
  C36(H36), C37(H37), C38(H38), C41(H41), C43(H43), C50(H50), C52(H52)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C),
 C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 1.41071(6) 0.26280(2) 0.34907(2) 0.03127(14) Uani 1 1 d . . . . .
Fe1 Fe 1.06890(8) 0.24742(3) 0.42941(3) 0.01880(15) Uani 1 1 d . . . . .
P1 P 0.71737(14) 0.21726(5) 0.50242(5) 0.0183(2) Uani 1 1 d . . . . .
C1 C 0.8711(5) 0.20045(18) 0.45273(19) 0.0195(9) Uani 1 1 d . . . . .
C2 C 1.0143(5) 0.16870(19) 0.4605(2) 0.0209(9) Uani 1 1 d . . . . .
H2 H 1.0518 0.1535 0.4957 0.025 Uiso 1 1 calc R . . . .
C3 C 1.0901(6) 0.1638(2) 0.4077(2) 0.0258(10) Uani 1 1 d . . . . .
H3 H 1.1857 0.1441 0.4010 0.031 Uiso 1 1 calc R . . . .
C4 C 0.9986(6) 0.1936(2) 0.3662(2) 0.0256(10) Uani 1 1 d . . . . .
H4 H 1.0220 0.1971 0.3268 0.031 Uiso 1 1 calc R . . . .
C5 C 0.8657(5) 0.21711(19) 0.39404(19) 0.0209(9) Uani 1 1 d . . . . .
H5 H 0.7866 0.2400 0.3766 0.025 Uiso 1 1 calc R . . . .
C6 C 1.2671(6) 0.28731(19) 0.4042(2) 0.0221(9) Uani 1 1 d . . . . .
C7 C 1.1359(6) 0.32350(19) 0.3950(2) 0.0239(10) Uani 1 1 d . . . . .
H7 H 1.1021 0.3389 0.3595 0.029 Uiso 1 1 calc R . . . .
C8 C 1.0642(6) 0.33249(19) 0.4484(2) 0.0226(9) Uani 1 1 d . . . . .
H8 H 0.9728 0.3547 0.4551 0.027 Uiso 1 1 calc R . . . .
C9 C 1.1539(6) 0.30205(19) 0.4909(2) 0.0232(10) Uani 1 1 d . . . . .
H9 H 1.1331 0.3011 0.5305 0.028 Uiso 1 1 calc R . . . .
C10 C 1.2789(6) 0.27369(19) 0.4633(2) 0.0231(10) Uani 1 1 d . . . . .
H10 H 1.3560 0.2500 0.4809 0.028 Uiso 1 1 calc R . . . .
C11 C 0.5761(5) 0.15746(18) 0.50269(18) 0.0180(9) Uani 1 1 d . . . . .
C12 C 0.5641(5) 0.11189(18) 0.46305(19) 0.0205(9) Uani 1 1 d . . . . .
C13 C 0.4426(6) 0.07302(19) 0.4680(2) 0.0229(9) Uani 1 1 d . . . . .
H13 H 0.4370 0.0424 0.4417 0.027 Uiso 1 1 calc R . . . .
C14 C 0.3287(5) 0.07674(19) 0.5097(2) 0.0219(9) Uani 1 1 d . . . . .
C15 C 0.3390(5) 0.12180(19) 0.5474(2) 0.0219(9) Uani 1 1 d . . . . .
H15 H 0.2622 0.1253 0.5763 0.026 Uiso 1 1 calc R . . . .
C16 C 0.4584(5) 0.16227(19) 0.54440(19) 0.0211(9) Uani 1 1 d . . . . .
C17 C 0.6775(6) 0.1015(2) 0.4150(2) 0.0257(10) Uani 1 1 d . . . . .
H17A H 0.6667 0.1319 0.3866 0.039 Uiso 1 1 calc GR . . . .
H17B H 0.6537 0.0649 0.3970 0.039 Uiso 1 1 calc GR . . . .
H17C H 0.7856 0.1011 0.4301 0.039 Uiso 1 1 calc GR . . . .
C18 C 0.1976(6) 0.0340(2) 0.5118(2) 0.0295(11) Uani 1 1 d . . . . .
H18A H 0.1181 0.0432 0.4826 0.044 Uiso 1 1 calc GR . . . .
H18B H 0.1492 0.0350 0.5495 0.044 Uiso 1 1 calc GR . . . .
H18C H 0.2399 -0.0040 0.5047 0.044 Uiso 1 1 calc GR . . . .
C19 C 0.4565(6) 0.21010(19) 0.58668(19) 0.0223(9) Uani 1 1 d . . . . .
H19A H 0.5410 0.2046 0.6149 0.033 Uiso 1 1 calc GR . . . .
H19B H 0.3547 0.2108 0.6059 0.033 Uiso 1 1 calc GR . . . .
H19C H 0.4725 0.2462 0.5668 0.033 Uiso 1 1 calc GR . . . .
C20 C 0.8268(5) 0.21156(19) 0.57090(18) 0.0188(9) Uani 1 1 d . . . . .
C21 C 0.8671(5) 0.26395(19) 0.59641(19) 0.0202(9) Uani 1 1 d . . . . .
C22 C 0.9564(6) 0.2639(2) 0.6464(2) 0.0238(10) Uani 1 1 d . . . . .
H22 H 0.9862 0.2993 0.6627 0.029 Uiso 1 1 calc R . . . .
C23 C 1.0037(6) 0.2142(2) 0.67320(19) 0.0232(10) Uani 1 1 d . . . . .
C24 C 0.9594(6) 0.1634(2) 0.64844(19) 0.0220(9) Uani 1 1 d . . . . .
H24 H 0.9900 0.1290 0.6666 0.026 Uiso 1 1 calc R . . . .
C25 C 0.8716(5) 0.16052(19) 0.59774(19) 0.0202(9) Uani 1 1 d . . . . .
C26 C 0.8131(6) 0.32004(19) 0.5730(2) 0.0248(10) Uani 1 1 d . . . . .
H26A H 0.8430 0.3230 0.5329 0.037 Uiso 1 1 calc GR . . . .
H26B H 0.8627 0.3508 0.5948 0.037 Uiso 1 1 calc GR . . . .
H26C H 0.6984 0.3229 0.5760 0.037 Uiso 1 1 calc GR . . . .
C27 C 1.0948(6) 0.2158(2) 0.7287(2) 0.0312(11) Uani 1 1 d . . . . .
H27A H 1.1616 0.2497 0.7298 0.047 Uiso 1 1 calc GR . . . .
H27B H 1.1610 0.1818 0.7318 0.047 Uiso 1 1 calc GR . . . .
H27C H 1.0213 0.2168 0.7605 0.047 Uiso 1 1 calc GR . . . .
C28 C 0.8283(6) 0.10245(19) 0.57605(19) 0.0234(10) Uani 1 1 d . . . . .
H28A H 0.7166 0.0952 0.5832 0.035 Uiso 1 1 calc GR . . . .
H28B H 0.8925 0.0738 0.5958 0.035 Uiso 1 1 calc GR . . . .
H28C H 0.8476 0.1004 0.5350 0.035 Uiso 1 1 calc GR . . . .
Br2 Br 0.71335(8) 0.32116(4) 0.76095(3) 0.0554(2) Uani 1 1 d . . . . .
Fe2 Fe 0.38782(8) 0.39501(3) 0.71190(3) 0.01999(16) Uani 1 1 d . . . . .
P2 P 0.03595(14) 0.46309(5) 0.67786(5) 0.0199(2) Uani 1 1 d . . . . .
C29 C 0.1919(5) 0.44429(19) 0.72797(19) 0.0206(9) Uani 1 1 d . . . . .
C30 C 0.3335(6) 0.4734(2) 0.74373(19) 0.0225(10) Uani 1 1 d . . . . .
H30 H 0.3677 0.5087 0.7288 0.027 Uiso 1 1 calc R . . . .
C31 C 0.4143(6) 0.4407(2) 0.7853(2) 0.0277(11) Uani 1 1 d . . . . .
H31 H 0.5112 0.4504 0.8035 0.033 Uiso 1 1 calc R . . . .
C32 C 0.3251(6) 0.3909(2) 0.7952(2) 0.0304(11) Uani 1 1 d . . . . .
H32 H 0.3520 0.3616 0.8214 0.037 Uiso 1 1 calc R . . . .
C33 C 0.1902(6) 0.3922(2) 0.7598(2) 0.0262(10) Uani 1 1 d . . . . .
H33 H 0.1116 0.3636 0.7574 0.031 Uiso 1 1 calc R . . . .
C34 C 0.5787(6) 0.3454(2) 0.7015(2) 0.0296(11) Uani 1 1 d . . . . .
C35 C 0.4438(7) 0.3167(2) 0.6810(2) 0.0345(12) Uani 1 1 d . . . . .
H35 H 0.4046 0.2813 0.6942 0.041 Uiso 1 1 calc R . . . .
C36 C 0.3783(6) 0.3506(2) 0.6371(2) 0.0343(12) Uani 1 1 d . . . . .
H36 H 0.2866 0.3420 0.6151 0.041 Uiso 1 1 calc R . . . .
C37 C 0.4734(6) 0.3995(2) 0.6314(2) 0.0314(12) Uani 1 1 d . . . . .
H37 H 0.4560 0.4295 0.6050 0.038 Uiso 1 1 calc R . . . .
C38 C 0.5987(6) 0.3964(2) 0.6716(2) 0.0272(10) Uani 1 1 d . . . . .
H38 H 0.6802 0.4235 0.6773 0.033 Uiso 1 1 calc R . . . .
C39 C -0.1129(5) 0.50613(18) 0.7156(2) 0.0210(9) Uani 1 1 d . . . . .
C40 C -0.2224(6) 0.53324(19) 0.6792(2) 0.0226(10) Uani 1 1 d . . . . .
C41 C -0.3376(6) 0.5686(2) 0.7020(2) 0.0254(10) Uani 1 1 d . . . . .
H41 H -0.4083 0.5877 0.6769 0.030 Uiso 1 1 calc R . . . .
C42 C -0.3519(6) 0.5765(2) 0.7599(2) 0.0289(11) Uani 1 1 d . . . . .
C43 C -0.2489(6) 0.5466(2) 0.7956(2) 0.0270(10) Uani 1 1 d . . . . .
H43 H -0.2599 0.5503 0.8356 0.032 Uiso 1 1 calc R . . . .
C44 C -0.1307(5) 0.51161(19) 0.77487(19) 0.0218(9) Uani 1 1 d . . . . .
C45 C -0.2244(6) 0.5253(2) 0.6155(2) 0.0260(10) Uani 1 1 d . . . . .
H45A H -0.1486 0.5514 0.5982 0.039 Uiso 1 1 calc GR . . . .
H45B H -0.3302 0.5334 0.6004 0.039 Uiso 1 1 calc GR . . . .
H45C H -0.1956 0.4861 0.6064 0.039 Uiso 1 1 calc GR . . . .
C46 C -0.4740(7) 0.6153(2) 0.7843(3) 0.0398(14) Uani 1 1 d . . . . .
H46A H -0.5135 0.6409 0.7544 0.060 Uiso 1 1 calc GR . . . .
H46B H -0.4269 0.6376 0.8153 0.060 Uiso 1 1 calc GR . . . .
H46C H -0.5613 0.5927 0.7990 0.060 Uiso 1 1 calc GR . . . .
C47 C -0.0303(6) 0.4816(2) 0.8190(2) 0.0274(10) Uani 1 1 d . . . . .
H47A H -0.0407 0.4405 0.8141 0.041 Uiso 1 1 calc GR . . . .
H47B H -0.0652 0.4923 0.8572 0.041 Uiso 1 1 calc GR . . . .
H47C H 0.0801 0.4927 0.8144 0.041 Uiso 1 1 calc GR . . . .
C48 C 0.1417(5) 0.51547(19) 0.63382(19) 0.0195(9) Uani 1 1 d . . . . .
C49 C 0.1836(5) 0.4982(2) 0.57896(19) 0.0214(9) Uani 1 1 d . . . . .
C50 C 0.2807(6) 0.5326(2) 0.54618(19) 0.0221(9) Uani 1 1 d . . . . .
H50 H 0.3093 0.5201 0.5092 0.027 Uiso 1 1 calc R . . . .
C51 C 0.3370(5) 0.58463(19) 0.56605(19) 0.0211(9) Uani 1 1 d . . . . .
C52 C 0.2862(5) 0.60249(19) 0.6190(2) 0.0219(9) Uani 1 1 d . . . . .
H52 H 0.3185 0.6388 0.6323 0.026 Uiso 1 1 calc R . . . .
C53 C 0.1902(5) 0.56977(19) 0.65346(19) 0.0211(9) Uani 1 1 d . . . . .
C54 C 0.1253(6) 0.4442(2) 0.5518(2) 0.0264(10) Uani 1 1 d . . . . .
H54A H 0.1264 0.4137 0.5801 0.040 Uiso 1 1 calc GR . . . .
H54B H 0.1940 0.4340 0.5202 0.040 Uiso 1 1 calc GR . . . .
H54C H 0.0176 0.4498 0.5374 0.040 Uiso 1 1 calc GR . . . .
C55 C 0.4492(6) 0.6201(2) 0.5316(2) 0.0268(10) Uani 1 1 d . . . . .
H55A H 0.5560 0.6161 0.5474 0.040 Uiso 1 1 calc GR . . . .
H55B H 0.4170 0.6600 0.5331 0.040 Uiso 1 1 calc GR . . . .
H55C H 0.4473 0.6070 0.4920 0.040 Uiso 1 1 calc GR . . . .
C56 C 0.1422(6) 0.59511(19) 0.70950(19) 0.0225(9) Uani 1 1 d . . . . .
H56A H 0.0300 0.6048 0.7079 0.034 Uiso 1 1 calc GR . . . .
H56B H 0.2040 0.6295 0.7169 0.034 Uiso 1 1 calc GR . . . .
H56C H 0.1614 0.5676 0.7401 0.034 Uiso 1 1 calc GR . . . .


_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 C6 1.880(5) . ?
Fe1 C1 2.090(4) . ?
Fe1 C2 2.049(4) . ?
Fe1 C3 2.043(5) . ?
Fe1 C4 2.037(5) . ?
Fe1 C5 2.035(5) . ?
Fe1 C6 2.023(5) . ?
Fe1 C7 2.050(5) . ?
Fe1 C8 2.054(5) . ?
Fe1 C9 2.058(5) . ?
Fe1 C10 2.039(5) . ?
P1 C1 1.806(5) . ?
P1 C11 1.851(5) . ?
P1 C20 1.851(5) . ?
C1 C2 1.437(6) . ?
C1 C5 1.433(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.409(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.424(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.424(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.418(7) . ?
C6 C10 1.426(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.417(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.438(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.417(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.424(6) . ?
C11 C16 1.412(6) . ?
C12 C13 1.385(7) . ?
C12 C17 1.513(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(7) . ?
C14 C15 1.384(7) . ?
C14 C18 1.502(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(6) . ?
C16 C19 1.502(6) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.412(6) . ?
C20 C25 1.408(6) . ?
C21 C22 1.388(7) . ?
C21 C26 1.501(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(7) . ?
C23 C24 1.381(7) . ?
C23 C27 1.507(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.398(6) . ?
C25 C28 1.504(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Br2 C34 1.882(5) . ?
Fe2 C29 2.068(4) . ?
Fe2 C30 2.046(5) . ?
Fe2 C31 2.042(5) . ?
Fe2 C32 2.036(5) . ?
Fe2 C33 2.033(5) . ?
Fe2 C34 2.015(5) . ?
Fe2 C35 2.042(5) . ?
Fe2 C36 2.046(5) . ?
Fe2 C37 2.035(5) . ?
Fe2 C38 2.035(5) . ?
P2 C29 1.815(5) . ?
P2 C39 1.854(5) . ?
P2 C48 1.850(5) . ?
C29 C30 1.429(7) . ?
C29 C33 1.438(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.414(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.415(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.407(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.410(8) . ?
C34 C38 1.402(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.413(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.415(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.415(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.407(7) . ?
C39 C44 1.408(6) . ?
C40 C41 1.396(7) . ?
C40 C45 1.508(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(7) . ?
C42 C43 1.395(7) . ?
C42 C46 1.500(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.391(7) . ?
C44 C47 1.509(7) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.401(6) . ?
C48 C53 1.419(6) . ?
C49 C50 1.394(7) . ?
C49 C54 1.503(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.395(7) . ?
C51 C52 1.386(7) . ?
C51 C55 1.509(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.389(6) . ?
C53 C56 1.506(6) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?

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
C2 Fe1 C1 40.63(18) . . ?
C2 Fe1 C7 175.95(19) . . ?
C2 Fe1 C8 143.19(19) . . ?
C2 Fe1 C9 113.27(19) . . ?
C3 Fe1 C1 68.20(18) . . ?
C3 Fe1 C2 40.29(18) . . ?
C3 Fe1 C7 135.99(19) . . ?
C3 Fe1 C8 175.59(19) . . ?
C3 Fe1 C9 138.3(2) . . ?
C4 Fe1 C1 68.41(18) . . ?
C4 Fe1 C2 68.33(19) . . ?
C4 Fe1 C3 40.9(2) . . ?
C4 Fe1 C7 109.74(19) . . ?
C4 Fe1 C8 139.5(2) . . ?
C4 Fe1 C9 176.3(2) . . ?
C4 Fe1 C10 136.1(2) . . ?
C5 Fe1 C1 40.62(17) . . ?
C5 Fe1 C2 68.49(18) . . ?
C5 Fe1 C3 68.72(19) . . ?
C5 Fe1 C4 40.95(18) . . ?
C5 Fe1 C7 112.60(19) . . ?
C5 Fe1 C8 114.35(19) . . ?
C5 Fe1 C9 142.55(19) . . ?
C5 Fe1 C10 176.73(19) . . ?
C6 Fe1 C1 175.57(18) . . ?
C6 Fe1 C2 135.88(19) . . ?
C6 Fe1 C3 107.38(19) . . ?
C6 Fe1 C4 108.27(19) . . ?
C6 Fe1 C5 138.43(18) . . ?
C6 Fe1 C7 40.73(19) . . ?
C6 Fe1 C8 68.22(19) . . ?
C6 Fe1 C9 68.20(19) . . ?
C6 Fe1 C10 41.10(19) . . ?
C7 Fe1 C1 142.58(19) . . ?
C7 Fe1 C8 40.41(19) . . ?
C7 Fe1 C9 68.45(19) . . ?
C8 Fe1 C1 116.21(18) . . ?
C8 Fe1 C9 40.96(19) . . ?
C9 Fe1 C1 115.06(18) . . ?
C10 Fe1 C1 139.47(18) . . ?
C10 Fe1 C2 109.65(19) . . ?
C10 Fe1 C3 108.1(2) . . ?
C10 Fe1 C7 69.06(19) . . ?
C10 Fe1 C8 68.80(19) . . ?
C10 Fe1 C9 40.48(19) . . ?
C1 P1 C11 108.0(2) . . ?
C1 P1 C20 100.7(2) . . ?
C11 P1 C20 105.1(2) . . ?
P1 C1 Fe1 130.0(2) . . ?
C2 C1 Fe1 68.1(2) . . ?
C2 C1 P1 130.5(3) . . ?
C5 C1 Fe1 67.6(3) . . ?
C5 C1 P1 123.1(4) . . ?
C5 C1 C2 106.4(4) . . ?
Fe1 C2 H2 125.2 . . ?
C1 C2 Fe1 71.2(3) . . ?
C1 C2 H2 125.5 . . ?
C3 C2 Fe1 69.6(3) . . ?
C3 C2 C1 109.0(4) . . ?
C3 C2 H2 125.5 . . ?
Fe1 C3 H3 126.3 . . ?
C2 C3 Fe1 70.1(3) . . ?
C2 C3 H3 125.9 . . ?
C2 C3 C4 108.1(4) . . ?
C4 C3 Fe1 69.3(3) . . ?
C4 C3 H3 125.9 . . ?
Fe1 C4 H4 126.2 . . ?
C3 C4 Fe1 69.8(3) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 Fe1 69.5(3) . . ?
C5 C4 C3 107.8(4) . . ?
C5 C4 H4 126.1 . . ?
Fe1 C5 H5 124.5 . . ?
C1 C5 Fe1 71.8(3) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 Fe1 69.6(3) . . ?
C4 C5 C1 108.6(4) . . ?
C4 C5 H5 125.7 . . ?
Br1 C6 Fe1 127.4(2) . . ?
C7 C6 Br1 126.5(4) . . ?
C7 C6 Fe1 70.6(3) . . ?
C7 C6 C10 109.2(4) . . ?
C10 C6 Br1 124.2(4) . . ?
C10 C6 Fe1 70.1(3) . . ?
Fe1 C7 H7 126.7 . . ?
C6 C7 Fe1 68.6(3) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 Fe1 70.0(3) . . ?
C8 C7 C6 107.5(4) . . ?
C8 C7 H7 126.2 . . ?
Fe1 C8 H8 126.3 . . ?
C7 C8 Fe1 69.6(3) . . ?
C7 C8 H8 126.0 . . ?
C7 C8 C9 108.0(4) . . ?
C9 C8 Fe1 69.7(3) . . ?
C9 C8 H8 126.0 . . ?
Fe1 C9 H9 127.2 . . ?
C8 C9 Fe1 69.4(3) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 Fe1 69.1(3) . . ?
C10 C9 C8 108.2(4) . . ?
C10 C9 H9 125.9 . . ?
Fe1 C10 H10 125.8 . . ?
C6 C10 Fe1 68.8(3) . . ?
C6 C10 H10 126.4 . . ?
C9 C10 Fe1 70.5(3) . . ?
C9 C10 C6 107.2(4) . . ?
C9 C10 H10 126.4 . . ?
C12 C11 P1 127.8(3) . . ?
C16 C11 P1 113.9(3) . . ?
C16 C11 C12 117.9(4) . . ?
C11 C12 C17 124.6(4) . . ?
C13 C12 C11 119.4(4) . . ?
C13 C12 C17 115.9(4) . . ?
C12 C13 H13 118.5 . . ?
C12 C13 C14 122.9(4) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C18 120.3(4) . . ?
C15 C14 C13 117.4(4) . . ?
C15 C14 C18 122.2(4) . . ?
C14 C15 H15 118.9 . . ?
C14 C15 C16 122.2(4) . . ?
C16 C15 H15 118.9 . . ?
C11 C16 C19 122.1(4) . . ?
C15 C16 C11 120.1(4) . . ?
C15 C16 C19 117.8(4) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P1 114.9(3) . . ?
C25 C20 P1 125.5(3) . . ?
C25 C20 C21 119.6(4) . . ?
C20 C21 C26 122.9(4) . . ?
C22 C21 C20 119.0(4) . . ?
C22 C21 C26 118.1(4) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 C21 122.4(4) . . ?
C23 C22 H22 118.8 . . ?
C22 C23 C27 121.0(4) . . ?
C24 C23 C22 117.7(4) . . ?
C24 C23 C27 121.2(4) . . ?
C23 C24 H24 118.7 . . ?
C23 C24 C25 122.7(4) . . ?
C25 C24 H24 118.7 . . ?
C20 C25 C28 124.2(4) . . ?
C24 C25 C20 118.5(4) . . ?
C24 C25 C28 117.3(4) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 Fe2 C29 40.64(19) . . ?
C31 Fe2 C29 68.30(19) . . ?
C31 Fe2 C30 40.48(19) . . ?
C31 Fe2 C35 138.8(2) . . ?
C31 Fe2 C36 175.8(2) . . ?
C32 Fe2 C29 68.30(19) . . ?
C32 Fe2 C30 68.21(19) . . ?
C32 Fe2 C31 40.6(2) . . ?
C32 Fe2 C35 111.3(2) . . ?
C32 Fe2 C36 142.5(2) . . ?
C33 Fe2 C29 41.03(18) . . ?
C33 Fe2 C30 68.66(19) . . ?
C33 Fe2 C31 68.5(2) . . ?
C33 Fe2 C32 40.5(2) . . ?
C33 Fe2 C35 111.4(2) . . ?
C33 Fe2 C36 115.8(2) . . ?
C33 Fe2 C37 145.3(2) . . ?
C33 Fe2 C38 174.0(2) . . ?
C34 Fe2 C29 176.36(19) . . ?
C34 Fe2 C30 138.8(2) . . ?
C34 Fe2 C31 109.1(2) . . ?
C34 Fe2 C32 108.1(2) . . ?
C34 Fe2 C33 136.0(2) . . ?
C34 Fe2 C35 40.7(2) . . ?
C34 Fe2 C36 67.8(2) . . ?
C34 Fe2 C37 67.7(2) . . ?
C34 Fe2 C38 40.5(2) . . ?
C35 Fe2 C29 139.8(2) . . ?
C35 Fe2 C30 179.3(2) . . ?
C35 Fe2 C36 40.4(2) . . ?
C36 Fe2 C29 114.9(2) . . ?
C36 Fe2 C30 140.2(2) . . ?
C37 Fe2 C29 115.94(19) . . ?
C37 Fe2 C30 112.1(2) . . ?
C37 Fe2 C31 136.0(2) . . ?
C37 Fe2 C32 174.2(2) . . ?
C37 Fe2 C35 68.3(2) . . ?
C37 Fe2 C36 40.6(2) . . ?
C37 Fe2 C38 40.7(2) . . ?
C38 Fe2 C29 142.20(19) . . ?
C38 Fe2 C30 111.0(2) . . ?
C38 Fe2 C31 107.2(2) . . ?
C38 Fe2 C32 133.6(2) . . ?
C38 Fe2 C35 68.9(2) . . ?
C38 Fe2 C36 68.6(2) . . ?
C29 P2 C39 108.7(2) . . ?
C29 P2 C48 99.8(2) . . ?
C48 P2 C39 103.9(2) . . ?
P2 C29 Fe2 126.9(2) . . ?
C30 C29 Fe2 68.9(3) . . ?
C30 C29 P2 131.0(3) . . ?
C30 C29 C33 106.8(4) . . ?
C33 C29 Fe2 68.2(3) . . ?
C33 C29 P2 122.2(4) . . ?
Fe2 C30 H30 125.7 . . ?
C29 C30 Fe2 70.5(3) . . ?
C29 C30 H30 125.8 . . ?
C31 C30 Fe2 69.6(3) . . ?
C31 C30 C29 108.5(4) . . ?
C31 C30 H30 125.8 . . ?
Fe2 C31 H31 126.2 . . ?
C30 C31 Fe2 69.9(3) . . ?
C30 C31 H31 126.0 . . ?
C30 C31 C32 108.0(5) . . ?
C32 C31 Fe2 69.5(3) . . ?
C32 C31 H31 126.0 . . ?
Fe2 C32 H32 126.3 . . ?
C31 C32 Fe2 69.9(3) . . ?
C31 C32 H32 125.7 . . ?
C33 C32 Fe2 69.7(3) . . ?
C33 C32 C31 108.6(4) . . ?
C33 C32 H32 125.7 . . ?
Fe2 C33 H33 125.1 . . ?
C29 C33 Fe2 70.8(3) . . ?
C29 C33 H33 125.9 . . ?
C32 C33 Fe2 69.9(3) . . ?
C32 C33 C29 108.1(4) . . ?
C32 C33 H33 125.9 . . ?
Br2 C34 Fe2 124.6(3) . . ?
C35 C34 Br2 126.1(4) . . ?
C35 C34 Fe2 70.7(3) . . ?
C38 C34 Br2 123.7(4) . . ?
C38 C34 Fe2 70.5(3) . . ?
C38 C34 C35 110.2(5) . . ?
Fe2 C35 H35 126.3 . . ?
C34 C35 Fe2 68.7(3) . . ?
C34 C35 H35 126.7 . . ?
C34 C35 C36 106.7(5) . . ?
C36 C35 Fe2 69.9(3) . . ?
C36 C35 H35 126.7 . . ?
Fe2 C36 H36 126.7 . . ?
C35 C36 Fe2 69.6(3) . . ?
C35 C36 H36 126.0 . . ?
C35 C36 C37 108.0(5) . . ?
C37 C36 Fe2 69.3(3) . . ?
C37 C36 H36 126.0 . . ?
Fe2 C37 H37 126.1 . . ?
C36 C37 Fe2 70.1(3) . . ?
C36 C37 H37 125.7 . . ?
C38 C37 Fe2 69.7(3) . . ?
C38 C37 C36 108.7(5) . . ?
C38 C37 H37 125.7 . . ?
Fe2 C38 H38 126.2 . . ?
C34 C38 Fe2 69.0(3) . . ?
C34 C38 C37 106.4(5) . . ?
C34 C38 H38 126.8 . . ?
C37 C38 Fe2 69.6(3) . . ?
C37 C38 H38 126.8 . . ?
C40 C39 P2 114.1(3) . . ?
C40 C39 C44 118.6(4) . . ?
C44 C39 P2 127.2(4) . . ?
C39 C40 C45 123.0(4) . . ?
C41 C40 C39 119.9(4) . . ?
C41 C40 C45 117.0(4) . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.0(5) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C43 117.4(4) . . ?
C41 C42 C46 121.9(5) . . ?
C43 C42 C46 120.6(5) . . ?
C42 C43 H43 118.7 . . ?
C44 C43 C42 122.6(5) . . ?
C44 C43 H43 118.7 . . ?
C39 C44 C47 124.7(4) . . ?
C43 C44 C39 119.1(4) . . ?
C43 C44 C47 116.2(4) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 P2 116.8(3) . . ?
C49 C48 C53 119.0(4) . . ?
C53 C48 P2 124.1(3) . . ?
C48 C49 C54 123.3(4) . . ?
C50 C49 C48 119.9(4) . . ?
C50 C49 C54 116.8(4) . . ?
C49 C50 H50 119.0 . . ?
C49 C50 C51 121.9(4) . . ?
C51 C50 H50 119.0 . . ?
C50 C51 C55 121.6(4) . . ?
C52 C51 C50 117.2(4) . . ?
C52 C51 C55 121.2(4) . . ?
C51 C52 H52 118.5 . . ?
C51 C52 C53 123.0(4) . . ?
C53 C52 H52 118.5 . . ?
C48 C53 C56 124.1(4) . . ?
C52 C53 C48 118.8(4) . . ?
C52 C53 C56 117.2(4) . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sv0804
_database_code_depnum_ccdc_archive 'CCDC 1980155'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2020-01-27 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H40 Br Cu Fe P2'
_chemical_formula_weight         781.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6946(6)
_cell_length_b                   15.4310(5)
_cell_length_c                   17.5511(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.194(4)
_cell_angle_gamma                90
_cell_volume                     3403.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27895
_cell_measurement_theta_min      3.52
_cell_measurement_theta_max      71.37

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    6.659
_shelx_estimated_absorpt_T_min   0.397
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova et al., Acta Chimica Slovaca, vol. 9, no. 2, 
2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.1535
_exptl_absorpt_correction_T_max  0.7073
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 Pilatus200K
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   Cu-Genix
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 941 frames, detector distance = 40 mm
;
_diffrn_reflns_number            14141
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.518
_diffrn_reflns_theta_max         69.988
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             6254
_reflns_number_gt                5527
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0918P)²+19.1643P] 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         6254
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1828
_refine_ls_wR_factor_gt          0.1718
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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 0.8730(4) 0.1436(3) 0.4322(3) 0.0193(10) Uani 1 1 d . . . . .
C2 C 0.8254(4) 0.2071(4) 0.4770(3) 0.0217(11) Uani 1 1 d . . . . .
H2A H 0.817261 0.267231 0.466235 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7930(4) 0.1623(4) 0.5404(3) 0.0239(11) Uani 1 1 d . . . . .
H3A H 0.758659 0.187930 0.579498 0.029 Uiso 1 1 calc R U . . .
C4 C 0.8198(4) 0.0733(4) 0.5364(3) 0.0232(11) Uani 1 1 d . . . . .
H4A H 0.807237 0.029725 0.572219 0.028 Uiso 1 1 calc R U . . .
C5 C 0.8688(4) 0.0609(3) 0.4694(3) 0.0205(10) Uani 1 1 d . . . . .
H5A H 0.894319 0.007478 0.452237 0.025 Uiso 1 1 calc R U . . .
C6 C 0.6425(4) 0.0451(3) 0.3436(3) 0.0199(10) Uani 1 1 d . . . . .
C7 C 0.6262(4) 0.1369(4) 0.3371(3) 0.0221(11) Uani 1 1 d . . . . .
H7A H 0.645778 0.172706 0.297362 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5760(4) 0.1651(4) 0.3999(3) 0.0255(11) Uani 1 1 d . . . . .
H8A H 0.555176 0.222780 0.409309 0.031 Uiso 1 1 calc R U . . .
C9 C 0.5625(4) 0.0911(4) 0.4466(3) 0.0256(11) Uani 1 1 d . . . . .
H9A H 0.531203 0.091102 0.492691 0.031 Uiso 1 1 calc R U . . .
C10 C 0.6034(4) 0.0183(4) 0.4125(3) 0.0230(11) Uani 1 1 d . . . . .
H10A H 0.604950 -0.039224 0.432030 0.028 Uiso 1 1 calc R U . . .
C11 C 1.0592(4) 0.1556(3) 0.3585(3) 0.0205(10) Uani 1 1 d . . . . .
C12 C 1.1148(4) 0.1567(4) 0.2956(3) 0.0240(11) Uani 1 1 d . . . . .
H12A H 1.077325 0.158373 0.244753 0.029 Uiso 1 1 calc R U . . .
C13 C 1.2265(4) 0.1552(4) 0.3077(3) 0.0263(12) Uani 1 1 d . . . . .
H13A H 1.264816 0.157582 0.265074 0.032 Uiso 1 1 calc R U . . .
C14 C 1.2805(5) 0.1505(4) 0.3814(4) 0.0282(12) Uani 1 1 d . . . . .
H14A H 1.356062 0.147736 0.389162 0.034 Uiso 1 1 calc R U . . .
C15 C 1.2261(4) 0.1496(4) 0.4439(3) 0.0267(12) Uani 1 1 d . . . . .
H15A H 1.263946 0.147061 0.494642 0.032 Uiso 1 1 calc R U . . .
C16 C 1.1148(4) 0.1524(4) 0.4323(3) 0.0239(11) Uani 1 1 d . . . . .
H16A H 1.077049 0.152175 0.475365 0.029 Uiso 1 1 calc R U . . .
C17 C 0.8886(4) 0.2748(3) 0.3211(3) 0.0217(11) Uani 1 1 d . . . . .
C18 C 0.9437(4) 0.3370(4) 0.3682(4) 0.0274(12) Uani 1 1 d . . . . .
H18A H 0.997110 0.319855 0.408892 0.033 Uiso 1 1 calc R U . . .
C19 C 0.9206(5) 0.4242(4) 0.3556(4) 0.0331(13) Uani 1 1 d . . . . .
H19A H 0.958386 0.466655 0.387867 0.040 Uiso 1 1 calc R U . . .
C20 C 0.8434(5) 0.4493(4) 0.2968(4) 0.0341(14) Uani 1 1 d . . . . .
H20A H 0.827563 0.509054 0.288969 0.041 Uiso 1 1 calc R U . . .
C21 C 0.7884(5) 0.3880(4) 0.2487(4) 0.0335(14) Uani 1 1 d . . . . .
H21A H 0.735365 0.405933 0.207997 0.040 Uiso 1 1 calc R U . . .
C22 C 0.8113(4) 0.2996(4) 0.2602(3) 0.0247(11) Uani 1 1 d . . . . .
H22A H 0.774743 0.257256 0.227159 0.030 Uiso 1 1 calc R U . . .
C23 C 0.7396(4) -0.1201(3) 0.3219(3) 0.0188(10) Uani 1 1 d . . . . .
C24 C 0.8487(4) -0.1437(4) 0.3405(3) 0.0211(11) Uani 1 1 d . . . . .
C25 C 0.8756(4) -0.2229(4) 0.3767(3) 0.0229(11) Uani 1 1 d . . . . .
H25A H 0.948700 -0.237497 0.389700 0.028 Uiso 1 1 calc R U . . .
C26 C 0.7996(5) -0.2806(4) 0.3943(3) 0.0232(11) Uani 1 1 d . . . . .
C27 C 0.6931(4) -0.2583(4) 0.3742(3) 0.0240(11) Uani 1 1 d . . . . .
H27A H 0.640040 -0.297566 0.385878 0.029 Uiso 1 1 calc R U . . .
C28 C 0.6611(4) -0.1808(4) 0.3377(3) 0.0219(11) Uani 1 1 d . . . . .
C29 C 0.9402(4) -0.0903(4) 0.3199(3) 0.0237(11) Uani 1 1 d . . . . .
H29A H 0.939421 -0.033015 0.343966 0.028 Uiso 1 1 calc R U . . .
H29B H 0.933032 -0.083623 0.263851 0.028 Uiso 1 1 calc R U . . .
H29C H 1.007521 -0.119483 0.338434 0.028 Uiso 1 1 calc R U . . .
C30 C 0.8321(5) -0.3653(4) 0.4339(3) 0.0327(13) Uani 1 1 d . . . . .
H30A H 0.853698 -0.354980 0.488976 0.039 Uiso 1 1 calc R U . . .
H30B H 0.891906 -0.390195 0.411630 0.039 Uiso 1 1 calc R U . . .
H30C H 0.771912 -0.405614 0.426657 0.039 Uiso 1 1 calc R U . . .
C31 C 0.5427(4) -0.1680(4) 0.3144(3) 0.0246(11) Uani 1 1 d . . . . .
H31A H 0.523489 -0.182906 0.259867 0.030 Uiso 1 1 calc R U . . .
H31B H 0.524287 -0.107382 0.322437 0.030 Uiso 1 1 calc R U . . .
H31C H 0.503634 -0.205574 0.345655 0.030 Uiso 1 1 calc R U . . .
C32 C 0.6079(4) -0.0451(3) 0.1893(3) 0.0201(10) Uani 1 1 d . . . . .
C33 C 0.6505(4) -0.0963(3) 0.1343(3) 0.0198(10) Uani 1 1 d . . . . .
C34 C 0.5859(5) -0.1226(4) 0.0670(3) 0.0247(11) Uani 1 1 d . . . . .
H34A H 0.615728 -0.157342 0.030895 0.030 Uiso 1 1 calc R U . . .
C35 C 0.4788(5) -0.0992(4) 0.0515(3) 0.0263(12) Uani 1 1 d . . . . .
C36 C 0.4389(4) -0.0477(4) 0.1045(3) 0.0263(12) Uani 1 1 d . . . . .
H36A H 0.366559 -0.030024 0.093962 0.032 Uiso 1 1 calc R U . . .
C37 C 0.4991(4) -0.0197(3) 0.1733(3) 0.0222(11) Uani 1 1 d . . . . .
C38 C 0.7661(4) -0.1235(4) 0.1424(3) 0.0222(11) Uani 1 1 d . . . . .
H38A H 0.784490 -0.156438 0.190145 0.027 Uiso 1 1 calc R U . . .
H38B H 0.811294 -0.071836 0.143785 0.027 Uiso 1 1 calc R U . . .
H38C H 0.777403 -0.159733 0.098420 0.027 Uiso 1 1 calc R U . . .
C39 C 0.4104(5) -0.1270(4) -0.0218(3) 0.0301(13) Uani 1 1 d . . . . .
H39A H 0.438921 -0.180639 -0.040709 0.036 Uiso 1 1 calc R U . . .
H39B H 0.410494 -0.081434 -0.060737 0.036 Uiso 1 1 calc R U . . .
H39C H 0.337457 -0.136904 -0.011684 0.036 Uiso 1 1 calc R U . . .
C40 C 0.4441(4) 0.0382(4) 0.2237(3) 0.0261(12) Uani 1 1 d . . . . .
H40C H 0.367402 0.038336 0.205501 0.031 Uiso 1 1 calc R U . . .
H40B H 0.471914 0.097277 0.221779 0.031 Uiso 1 1 calc R U . . .
H40A H 0.456849 0.016912 0.276840 0.031 Uiso 1 1 calc R U . . .
Br1 Br 0.87544(4) 0.10936(4) 0.12117(3) 0.02532(18) Uani 1 1 d . . . . .
Cu1 Cu 0.83555(6) 0.07288(5) 0.24344(4) 0.0201(2) Uani 1 1 d . . . . .
Fe1 Fe 0.71984(6) 0.10912(5) 0.43839(5) 0.0186(2) Uani 1 1 d . . . . .
P1 P 0.91413(10) 0.15947(8) 0.33833(7) 0.0185(3) Uani 1 1 d . . . . .
P2 P 0.70541(10) -0.01582(8) 0.27355(7) 0.0181(3) 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 C5 1.438(7) . ?
C1 C2 1.442(7) . ?
C1 P1 1.816(5) . ?
C1 Fe1 2.033(5) . ?
C2 C3 1.419(8) . ?
C2 Fe1 2.069(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.419(8) . ?
C3 Fe1 2.066(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.419(8) . ?
C4 Fe1 2.062(5) . ?
C4 H4A 0.9500 . ?
C5 Fe1 2.033(5) . ?
C5 H5A 0.9500 . ?
C6 C10 1.432(8) . ?
C6 C7 1.433(7) . ?
C6 P2 1.820(6) . ?
C6 Fe1 2.060(5) . ?
C7 C8 1.419(8) . ?
C7 Fe1 2.038(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.430(9) . ?
C8 Fe1 2.045(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.407(8) . ?
C9 Fe1 2.043(5) . ?
C9 H9A 0.9500 . ?
C10 Fe1 2.041(5) . ?
C10 H10A 0.9500 . ?
C11 C16 1.385(8) . ?
C11 C12 1.392(8) . ?
C11 P1 1.827(5) . ?
C12 C13 1.404(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.376(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.378(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.400(8) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.388(8) . ?
C17 C22 1.397(7) . ?
C17 P1 1.826(5) . ?
C18 C19 1.388(9) . ?
C18 H18A 0.9500 . ?
C19 C20 1.375(9) . ?
C19 H19A 0.9500 . ?
C20 C21 1.387(10) . ?
C20 H20A 0.9500 . ?
C21 C22 1.404(8) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C28 1.423(8) . ?
C23 C24 1.424(7) . ?
C23 P2 1.843(5) . ?
C24 C25 1.397(8) . ?
C24 C29 1.510(8) . ?
C25 C26 1.380(8) . ?
C25 H25A 0.9500 . ?
C26 C27 1.392(8) . ?
C26 C30 1.509(8) . ?
C27 C28 1.388(8) . ?
C27 H27A 0.9500 . ?
C28 C31 1.514(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.413(8) . ?
C32 C37 1.424(7) . ?
C32 P2 1.845(5) . ?
C33 C34 1.398(8) . ?
C33 C38 1.513(7) . ?
C34 C35 1.395(8) . ?
C34 H34A 0.9500 . ?
C35 C36 1.375(9) . ?
C35 C39 1.509(8) . ?
C36 C37 1.402(8) . ?
C36 H36A 0.9500 . ?
C37 C40 1.498(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40C 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40A 0.9800 . ?
Br1 Cu1 2.3428(9) . ?
Cu1 P1 2.2540(15) . ?
Cu1 P2 2.2651(15) . ?

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
C5 C1 C2 108.1(4) . . ?
C5 C1 P1 124.4(4) . . ?
C2 C1 P1 126.9(4) . . ?
C5 C1 Fe1 69.3(3) . . ?
C2 C1 Fe1 70.8(3) . . ?
P1 C1 Fe1 119.0(3) . . ?
C3 C2 C1 106.7(5) . . ?
C3 C2 Fe1 69.8(3) . . ?
C1 C2 Fe1 68.1(3) . . ?
C3 C2 H2A 126.7 . . ?
C1 C2 H2A 126.7 . . ?
Fe1 C2 H2A 127.0 . . ?
C4 C3 C2 109.5(5) . . ?
C4 C3 Fe1 69.8(3) . . ?
C2 C3 Fe1 70.1(3) . . ?
C4 C3 H3A 125.3 . . ?
C2 C3 H3A 125.3 . . ?
Fe1 C3 H3A 126.5 . . ?
C3 C4 C5 108.0(5) . . ?
C3 C4 Fe1 70.0(3) . . ?
C5 C4 Fe1 68.6(3) . . ?
C3 C4 H4A 126.0 . . ?
C5 C4 H4A 126.0 . . ?
Fe1 C4 H4A 126.9 . . ?
C4 C5 C1 107.7(5) . . ?
C4 C5 Fe1 70.8(3) . . ?
C1 C5 Fe1 69.3(3) . . ?
C4 C5 H5A 126.1 . . ?
C1 C5 H5A 126.1 . . ?
Fe1 C5 H5A 125.3 . . ?
C10 C6 C7 106.9(5) . . ?
C10 C6 P2 131.3(4) . . ?
C7 C6 P2 121.9(4) . . ?
C10 C6 Fe1 68.8(3) . . ?
C7 C6 Fe1 68.7(3) . . ?
P2 C6 Fe1 126.0(3) . . ?
C8 C7 C6 108.4(5) . . ?
C8 C7 Fe1 69.9(3) . . ?
C6 C7 Fe1 70.3(3) . . ?
C8 C7 H7A 125.8 . . ?
C6 C7 H7A 125.8 . . ?
Fe1 C7 H7A 125.6 . . ?
C7 C8 C9 107.7(5) . . ?
C7 C8 Fe1 69.4(3) . . ?
C9 C8 Fe1 69.4(3) . . ?
C7 C8 H8A 126.1 . . ?
C9 C8 H8A 126.1 . . ?
Fe1 C8 H8A 126.6 . . ?
C10 C9 C8 108.2(5) . . ?
C10 C9 Fe1 69.8(3) . . ?
C8 C9 Fe1 69.6(3) . . ?
C10 C9 H9A 125.9 . . ?
C8 C9 H9A 125.9 . . ?
Fe1 C9 H9A 126.3 . . ?
C9 C10 C6 108.8(5) . . ?
C9 C10 Fe1 69.9(3) . . ?
C6 C10 Fe1 70.3(3) . . ?
C9 C10 H10A 125.6 . . ?
C6 C10 H10A 125.6 . . ?
Fe1 C10 H10A 125.8 . . ?
C16 C11 C12 119.6(5) . . ?
C16 C11 P1 123.2(4) . . ?
C12 C11 P1 117.2(4) . . ?
C11 C12 C13 119.6(5) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C14 C13 C12 120.1(5) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C15 120.6(5) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C14 C15 C16 119.6(5) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C11 C16 C15 120.4(5) . . ?
C11 C16 H16A 119.8 . . ?
C15 C16 H16A 119.8 . . ?
C18 C17 C22 120.3(5) . . ?
C18 C17 P1 120.8(4) . . ?
C22 C17 P1 118.8(4) . . ?
C17 C18 C19 119.9(6) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C20 C19 C18 120.3(6) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C21 120.6(6) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C20 C21 C22 119.9(6) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C17 C22 C21 119.0(6) . . ?
C17 C22 H22A 120.5 . . ?
C21 C22 H22A 120.5 . . ?
C28 C23 C24 118.2(5) . . ?
C28 C23 P2 122.7(4) . . ?
C24 C23 P2 119.1(4) . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 C29 116.1(5) . . ?
C23 C24 C29 124.2(5) . . ?
C26 C25 C24 122.2(5) . . ?
C26 C25 H25A 118.9 . . ?
C24 C25 H25A 118.9 . . ?
C25 C26 C27 118.0(5) . . ?
C25 C26 C30 120.5(5) . . ?
C27 C26 C30 121.6(5) . . ?
C28 C27 C26 122.7(5) . . ?
C28 C27 H27A 118.7 . . ?
C26 C27 H27A 118.7 . . ?
C27 C28 C23 119.4(5) . . ?
C27 C28 C31 116.8(5) . . ?
C23 C28 C31 123.8(5) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C37 118.4(5) . . ?
C33 C32 P2 113.9(4) . . ?
C37 C32 P2 127.7(4) . . ?
C34 C33 C32 120.2(5) . . ?
C34 C33 C38 116.3(5) . . ?
C32 C33 C38 123.5(5) . . ?
C35 C34 C33 121.9(5) . . ?
C35 C34 H34A 119.1 . . ?
C33 C34 H34A 119.1 . . ?
C36 C35 C34 117.4(5) . . ?
C36 C35 C39 121.3(5) . . ?
C34 C35 C39 121.3(6) . . ?
C35 C36 C37 123.5(5) . . ?
C35 C36 H36A 118.2 . . ?
C37 C36 H36A 118.2 . . ?
C36 C37 C32 118.6(5) . . ?
C36 C37 C40 116.7(5) . . ?
C32 C37 C40 124.7(5) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40C 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40C C40 H40B 109.5 . . ?
C37 C40 H40A 109.5 . . ?
H40C C40 H40A 109.5 . . ?
H40B C40 H40A 109.5 . . ?
P1 Cu1 P2 116.53(6) . . ?
P1 Cu1 Br1 113.81(5) . . ?
P2 Cu1 Br1 128.24(5) . . ?
C1 Fe1 C5 41.4(2) . . ?
C1 Fe1 C7 110.0(2) . . ?
C5 Fe1 C7 135.6(2) . . ?
C1 Fe1 C10 146.7(2) . . ?
C5 Fe1 C10 115.1(2) . . ?
C7 Fe1 C10 68.7(2) . . ?
C1 Fe1 C9 172.6(2) . . ?
C5 Fe1 C9 144.4(2) . . ?
C7 Fe1 C9 68.7(2) . . ?
C10 Fe1 C9 40.3(2) . . ?
C1 Fe1 C8 133.4(2) . . ?
C5 Fe1 C8 174.5(2) . . ?
C7 Fe1 C8 40.7(2) . . ?
C10 Fe1 C8 68.4(2) . . ?
C9 Fe1 C8 41.0(2) . . ?
C1 Fe1 C6 115.6(2) . . ?
C5 Fe1 C6 111.0(2) . . ?
C7 Fe1 C6 40.9(2) . . ?
C10 Fe1 C6 40.9(2) . . ?
C9 Fe1 C6 68.5(2) . . ?
C8 Fe1 C6 68.6(2) . . ?
C1 Fe1 C4 68.6(2) . . ?
C5 Fe1 C4 40.5(2) . . ?
C7 Fe1 C4 175.5(2) . . ?
C10 Fe1 C4 110.0(2) . . ?
C9 Fe1 C4 113.4(2) . . ?
C8 Fe1 C4 143.4(2) . . ?
C6 Fe1 C4 135.3(2) . . ?
C1 Fe1 C3 68.1(2) . . ?
C5 Fe1 C3 68.1(2) . . ?
C7 Fe1 C3 143.8(2) . . ?
C10 Fe1 C3 133.4(2) . . ?
C9 Fe1 C3 108.4(2) . . ?
C8 Fe1 C3 112.9(2) . . ?
C6 Fe1 C3 173.8(2) . . ?
C4 Fe1 C3 40.2(2) . . ?
C1 Fe1 C2 41.1(2) . . ?
C5 Fe1 C2 69.2(2) . . ?
C7 Fe1 C2 113.7(2) . . ?
C10 Fe1 C2 171.7(2) . . ?
C9 Fe1 C2 132.1(2) . . ?
C8 Fe1 C2 107.8(2) . . ?
C6 Fe1 C2 145.8(2) . . ?
C4 Fe1 C2 68.2(2) . . ?
C3 Fe1 C2 40.1(2) . . ?
C1 P1 C17 102.4(2) . . ?
C1 P1 C11 103.4(2) . . ?
C17 P1 C11 102.4(2) . . ?
C1 P1 Cu1 115.88(17) . . ?
C17 P1 Cu1 113.95(18) . . ?
C11 P1 Cu1 116.86(17) . . ?
C6 P2 C23 103.7(2) . . ?
C6 P2 C32 111.0(2) . . ?
C23 P2 C32 104.0(2) . . ?
C6 P2 Cu1 104.52(17) . . ?
C23 P2 Cu1 120.25(17) . . ?
C32 P2 Cu1 112.91(17) . . ?

_refine_diff_density_max         1.146
_refine_diff_density_min         -1.095
_refine_diff_density_rms         0.158

####################################################################### 
# 
# 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_i2964
_database_code_depnum_ccdc_archive 'CCDC 1980156'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2020-01-27 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
_audit_creation_date             2020-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H46 Cu Fe N2 P2, B F4'
_chemical_formula_sum            'C44 H46 B Cu F4 Fe N2 P2'
_chemical_formula_weight         870.97
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.8168(4)
_cell_length_b                   19.2843(5)
_cell_length_c                   16.9754(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.048(3)
_cell_angle_gamma                90
_cell_volume                     4164.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    29358
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      1.21
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.8751
_exptl_absorpt_correction_T_min  0.5381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.093
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17948
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         1.605
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
 140 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Genix Mo HF'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6832
_reflns_number_total             7743
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.689
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0575P)²+8.1674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H42A,H42B,H42C} of C42, {H38A,H38B,H38C} of C38, {H31A,
  H31B,H31C} of C31, {H30A,H30B,H30C} of C30, {H40A,H40B,H40C} of C40, {H39A,
  H39B,H39C} of C39, {H29A,H29B,H29C} of C29
 At 1.5 times of:
  {H46A,H46B,H46C} of C46, {H44A,H44B,H44C} of C44
2. Rigid body (RIGU) restrains
 C45
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
3. Others
 Fixed Sof: C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5) C44(0.5) H44A(0.5)
 H44B(0.5) H44C(0.5) C45(0.5) C43(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C25(H25), C27(H27), C34(H34), C36(H36)
4.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C46(H46A,
 H46B,H46C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.6018(2) 0.42292(15) 0.38451(16) 0.0209(6) Uani 1 1 d . . . . .
C2 C 0.5610(2) 0.35648(15) 0.35798(16) 0.0232(6) Uani 1 1 d . . . . .
H2 H 0.6012 0.3183 0.3430 0.028 Uiso 1 1 calc R . . . .
C3 C 0.4497(2) 0.35761(15) 0.35792(16) 0.0233(6) Uani 1 1 d . . . . .
H3 H 0.4029 0.3203 0.3431 0.028 Uiso 1 1 calc R . . . .
C4 C 0.4211(2) 0.42407(15) 0.38381(16) 0.0225(6) Uani 1 1 d . . . . .
H4 H 0.3517 0.4390 0.3891 0.027 Uiso 1 1 calc R . . . .
C5 C 0.5135(2) 0.46429(15) 0.40039(16) 0.0205(6) Uani 1 1 d . . . . .
H5 H 0.5166 0.5108 0.4189 0.025 Uiso 1 1 calc R . . . .
C6 C 0.5275(2) 0.51387(15) 0.21130(16) 0.0213(6) Uani 1 1 d . . . . .
C7 C 0.5750(2) 0.45031(15) 0.19008(16) 0.0226(6) Uani 1 1 d . . . . .
H7 H 0.6481 0.4426 0.1897 0.027 Uiso 1 1 calc R . . . .
C8 C 0.4938(2) 0.40073(16) 0.16974(16) 0.0255(6) Uani 1 1 d . . . . .
H8 H 0.5033 0.3547 0.1521 0.031 Uiso 1 1 calc R . . . .
C9 C 0.3966(3) 0.43185(16) 0.18030(17) 0.0269(6) Uani 1 1 d . . . . .
H9 H 0.3296 0.4102 0.1715 0.032 Uiso 1 1 calc R . . . .
C10 C 0.4164(2) 0.50121(15) 0.20628(16) 0.0228(6) Uani 1 1 d . . . . .
H10 H 0.3649 0.5337 0.2183 0.027 Uiso 1 1 calc R . . . .
C11 C 0.7715(2) 0.46486(15) 0.49701(17) 0.0229(6) Uani 1 1 d . . . . .
C12 C 0.7204(2) 0.43089(15) 0.55332(17) 0.0238(6) Uani 1 1 d . . . . .
H12 H 0.6616 0.4022 0.5366 0.029 Uiso 1 1 calc R . . . .
C13 C 0.7540(3) 0.43830(17) 0.63363(18) 0.0299(7) Uani 1 1 d . . . . .
H13 H 0.7194 0.4138 0.6714 0.036 Uiso 1 1 calc R . . . .
C14 C 0.8375(3) 0.48121(18) 0.65874(19) 0.0342(7) Uani 1 1 d . . . . .
H14 H 0.8597 0.4868 0.7138 0.041 Uiso 1 1 calc R . . . .
C15 C 0.8887(3) 0.51605(19) 0.6039(2) 0.0360(8) Uani 1 1 d . . . . .
H15 H 0.9462 0.5457 0.6211 0.043 Uiso 1 1 calc R . . . .
C16 C 0.8559(3) 0.50763(18) 0.52293(19) 0.0311(7) Uani 1 1 d . . . . .
H16 H 0.8917 0.5314 0.4852 0.037 Uiso 1 1 calc R . . . .
C17 C 0.8085(2) 0.37269(16) 0.37406(17) 0.0236(6) Uani 1 1 d . . . . .
C18 C 0.8039(2) 0.31432(16) 0.42271(18) 0.0262(6) Uani 1 1 d . . . . .
H18 H 0.7588 0.3146 0.4631 0.031 Uiso 1 1 calc R . . . .
C19 C 0.8642(3) 0.25631(17) 0.41254(19) 0.0307(7) Uani 1 1 d . . . . .
H19 H 0.8608 0.2171 0.4459 0.037 Uiso 1 1 calc R . . . .
C20 C 0.9300(3) 0.25571(18) 0.3532(2) 0.0325(7) Uani 1 1 d . . . . .
H20 H 0.9719 0.2161 0.3461 0.039 Uiso 1 1 calc R . . . .
C21 C 0.9345(3) 0.31281(18) 0.30464(19) 0.0321(7) Uani 1 1 d . . . . .
H21 H 0.9792 0.3122 0.2640 0.039 Uiso 1 1 calc R . . . .
C22 C 0.8739(2) 0.37110(17) 0.31493(18) 0.0266(6) Uani 1 1 d . . . . .
H22 H 0.8774 0.4101 0.2812 0.032 Uiso 1 1 calc R . . . .
C23 C 0.5045(2) 0.64608(14) 0.28723(16) 0.0211(6) Uani 1 1 d . . . . .
C24 C 0.4207(2) 0.67644(15) 0.23697(17) 0.0232(6) Uani 1 1 d . . . . .
C25 C 0.3509(2) 0.71962(15) 0.26854(18) 0.0254(6) Uani 1 1 d . . . . .
H25 H 0.2940 0.7387 0.2342 0.030 Uiso 1 1 calc R . . . .
C26 C 0.3609(2) 0.73643(15) 0.34904(18) 0.0257(6) Uani 1 1 d . . . . .
C27 C 0.4445(2) 0.70749(15) 0.39740(18) 0.0254(6) Uani 1 1 d . . . . .
H27 H 0.4531 0.7185 0.4524 0.030 Uiso 1 1 calc R . . . .
C28 C 0.5165(2) 0.66280(15) 0.36841(17) 0.0226(6) Uani 1 1 d . . . . .
C29 C 0.4050(2) 0.66639(16) 0.14772(17) 0.0267(6) Uani 1 1 d . . . . .
H29A H 0.4177 0.6177 0.1352 0.032 Uiso 1 1 calc GR . . . .
H29B H 0.4543 0.6960 0.1234 0.032 Uiso 1 1 calc GR . . . .
H29C H 0.3328 0.6790 0.1269 0.032 Uiso 1 1 calc GR . . . .
C30 C 0.2855(3) 0.78566(18) 0.3820(2) 0.0353(8) Uani 1 1 d . . . . .
H30A H 0.2398 0.7596 0.4136 0.042 Uiso 1 1 calc GR . . . .
H30B H 0.2425 0.8090 0.3381 0.042 Uiso 1 1 calc GR . . . .
H30C H 0.3253 0.8203 0.4156 0.042 Uiso 1 1 calc GR . . . .
C31 C 0.6056(2) 0.63860(16) 0.42853(17) 0.0261(6) Uani 1 1 d . . . . .
H31A H 0.6492 0.6784 0.4475 0.031 Uiso 1 1 calc GR . . . .
H31B H 0.6486 0.6049 0.4038 0.031 Uiso 1 1 calc GR . . . .
H31C H 0.5769 0.6168 0.4734 0.031 Uiso 1 1 calc GR . . . .
C32 C 0.6477(2) 0.64116(15) 0.16568(16) 0.0212(6) Uani 1 1 d . . . . .
C33 C 0.7047(2) 0.70178(15) 0.19149(17) 0.0212(6) Uani 1 1 d . . . . .
C34 C 0.7614(2) 0.73675(15) 0.13926(17) 0.0230(6) Uani 1 1 d . . . . .
H34 H 0.8006 0.7766 0.1577 0.028 Uiso 1 1 calc R . . . .
C35 C 0.7631(2) 0.71584(16) 0.06136(18) 0.0248(6) Uani 1 1 d . . . . .
C36 C 0.7029(2) 0.65856(16) 0.03582(17) 0.0255(6) Uani 1 1 d . . . . .
H36 H 0.7006 0.6446 -0.0180 0.031 Uiso 1 1 calc R . . . .
C37 C 0.6454(2) 0.62051(16) 0.08570(17) 0.0244(6) Uani 1 1 d . . . . .
C38 C 0.7051(2) 0.73167(15) 0.27356(17) 0.0243(6) Uani 1 1 d . . . . .
H38A H 0.7161 0.6944 0.3129 0.029 Uiso 1 1 calc GR . . . .
H38B H 0.6376 0.7544 0.2777 0.029 Uiso 1 1 calc GR . . . .
H38C H 0.7620 0.7657 0.2835 0.029 Uiso 1 1 calc GR . . . .
C39 C 0.8298(2) 0.75248(18) 0.00771(19) 0.0321(7) Uani 1 1 d . . . . .
H39A H 0.9007 0.7326 0.0146 0.038 Uiso 1 1 calc GR . . . .
H39B H 0.8337 0.8019 0.0211 0.038 Uiso 1 1 calc GR . . . .
H39C H 0.7987 0.7468 -0.0476 0.038 Uiso 1 1 calc GR . . . .
C40 C 0.5867(3) 0.55842(17) 0.04917(18) 0.0319(7) Uani 1 1 d . . . . .
H40A H 0.5167 0.5565 0.0667 0.038 Uiso 1 1 calc GR . . . .
H40B H 0.6256 0.5161 0.0658 0.038 Uiso 1 1 calc GR . . . .
H40C H 0.5797 0.5622 -0.0088 0.038 Uiso 1 1 calc GR . . . .
C41 C 0.9451(3) 0.64355(17) 0.3657(2) 0.0311(7) Uani 1 1 d . . . . .
C42 C 1.0392(3) 0.6852(2) 0.3813(3) 0.0472(10) Uani 1 1 d . . . . .
H42A H 1.0200 0.7330 0.3931 0.057 Uiso 1 1 calc GR . . . .
H42B H 1.0771 0.6850 0.3345 0.057 Uiso 1 1 calc GR . . . .
H42C H 1.0845 0.6660 0.4268 0.057 Uiso 1 1 calc GR . . . .
B1 B 1.0582(4) 0.3830(3) 0.1261(3) 0.0464(11) Uani 1 1 d . . . . .
Cu1 Cu 0.75824(3) 0.54272(2) 0.31091(2) 0.02268(11) Uani 1 1 d . . . . .
F1 F 1.0229(2) 0.42492(14) 0.18343(16) 0.0648(7) Uani 1 1 d . . . . .
F2 F 1.0888(2) 0.31984(14) 0.15981(14) 0.0602(7) Uani 1 1 d . . . . .
F3 F 1.1424(2) 0.4156(2) 0.09937(18) 0.0844(10) Uani 1 1 d . . . . .
F4 F 0.9829(2) 0.37134(18) 0.06326(18) 0.0795(9) Uani 1 1 d . . . . .
Fe1 Fe 0.49661(3) 0.43375(2) 0.28470(2) 0.01889(11) Uani 1 1 d . . . . .
P1 P 0.73605(6) 0.45225(4) 0.39028(4) 0.02013(16) Uani 1 1 d . . . . .
P2 P 0.60283(6) 0.58979(4) 0.24730(4) 0.01969(16) Uani 1 1 d . . . . .
N1 N 0.8714(2) 0.61046(14) 0.35325(16) 0.0306(6) Uani 1 1 d . . . . .
N2 N 0.8277(2) 0.52600(16) 0.20937(17) 0.0366(7) Uani 1 1 d . . . . .
C46 C 0.8976(9) 0.5305(6) 0.0720(6) 0.047(3) Uani 0.5 1 d . . P A 2
H46A H 0.8460 0.5133 0.0290 0.071 Uiso 0.5 1 calc GR . P A 2
H46B H 0.9623 0.5032 0.0738 0.071 Uiso 0.5 1 calc GR . P A 2
H46C H 0.9130 0.5793 0.0625 0.071 Uiso 0.5 1 calc GR . P A 2
C44 C 0.9424(11) 0.5563(7) 0.0974(8) 0.067(4) Uani 0.5 1 d . . P B 1
H44A H 0.9218 0.5252 0.0525 0.101 Uiso 0.5 1 calc GR . P B 1
H44B H 1.0168 0.5492 0.1167 0.101 Uiso 0.5 1 calc GR . P B 1
H44C H 0.9311 0.6045 0.0802 0.101 Uiso 0.5 1 calc GR . P B 1
C45 C 0.8550(17) 0.5239(10) 0.1472(13) 0.034(4) Uani 0.5 1 d . U P A 2
C43 C 0.8782(16) 0.5412(9) 0.1617(13) 0.032(3) Uani 0.5 1 d . . P B 1


_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 C2 1.435(4) . ?
C1 C5 1.437(4) . ?
C1 Fe1 2.042(3) . ?
C1 P1 1.803(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.427(4) . ?
C2 Fe1 2.049(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.417(4) . ?
C3 Fe1 2.060(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.414(4) . ?
C4 Fe1 2.049(3) . ?
C5 H5 0.9500 . ?
C5 Fe1 2.036(3) . ?
C6 C7 1.434(4) . ?
C6 C10 1.437(4) . ?
C6 Fe1 2.054(3) . ?
C6 P2 1.818(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.424(4) . ?
C7 Fe1 2.022(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.414(5) . ?
C8 Fe1 2.049(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.421(4) . ?
C9 Fe1 2.056(3) . ?
C10 H10 0.9500 . ?
C10 Fe1 2.046(3) . ?
C11 C12 1.388(4) . ?
C11 C16 1.388(4) . ?
C11 P1 1.829(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.379(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.396(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(4) . ?
C17 C22 1.385(4) . ?
C17 P1 1.831(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(4) . ?
C23 C28 1.405(4) . ?
C23 P2 1.853(3) . ?
C24 C25 1.377(4) . ?
C24 C29 1.516(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.395(4) . ?
C26 C27 1.384(4) . ?
C26 C30 1.510(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.396(4) . ?
C28 C31 1.509(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.419(4) . ?
C32 C37 1.412(4) . ?
C32 P2 1.851(3) . ?
C33 C34 1.388(4) . ?
C33 C38 1.507(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(4) . ?
C35 C36 1.386(4) . ?
C35 C39 1.501(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.397(4) . ?
C37 C40 1.506(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.448(5) . ?
C41 N1 1.138(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
B1 F1 1.383(5) . ?
B1 F2 1.382(5) . ?
B1 F3 1.373(5) . ?
B1 F4 1.367(6) . ?
Cu1 P1 2.2437(8) . ?
Cu1 P2 2.3302(8) . ?
Cu1 N1 2.017(3) . ?
Cu1 N2 2.060(3) . ?
N2 C45 1.15(2) . ?
N2 C43 1.14(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C45 1.45(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 C43 1.47(3) . ?

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
C2 C1 C5 106.9(3) . . ?
C2 C1 Fe1 69.71(16) . . ?
C2 C1 P1 127.3(2) . . ?
C5 C1 Fe1 69.15(16) . . ?
C5 C1 P1 125.7(2) . . ?
P1 C1 Fe1 122.78(15) . . ?
C1 C2 H2 125.9 . . ?
C1 C2 Fe1 69.22(16) . . ?
C3 C2 C1 108.2(3) . . ?
C3 C2 H2 125.9 . . ?
C3 C2 Fe1 70.13(16) . . ?
Fe1 C2 H2 126.3 . . ?
C2 C3 H3 126.0 . . ?
C2 C3 Fe1 69.25(16) . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 H3 126.0 . . ?
C4 C3 Fe1 69.41(16) . . ?
Fe1 C3 H3 126.9 . . ?
C3 C4 H4 125.8 . . ?
C3 C4 Fe1 70.24(16) . . ?
C5 C4 C3 108.4(3) . . ?
C5 C4 H4 125.8 . . ?
C5 C4 Fe1 69.25(16) . . ?
Fe1 C4 H4 126.3 . . ?
C1 C5 H5 125.8 . . ?
C1 C5 Fe1 69.59(16) . . ?
C4 C5 C1 108.5(2) . . ?
C4 C5 H5 125.8 . . ?
C4 C5 Fe1 70.25(16) . . ?
Fe1 C5 H5 126.0 . . ?
C7 C6 C10 106.7(3) . . ?
C7 C6 Fe1 68.20(16) . . ?
C7 C6 P2 123.3(2) . . ?
C10 C6 Fe1 69.19(16) . . ?
C10 C6 P2 129.7(2) . . ?
P2 C6 Fe1 122.41(14) . . ?
C6 C7 H7 125.8 . . ?
C6 C7 Fe1 70.60(16) . . ?
C8 C7 C6 108.3(3) . . ?
C8 C7 H7 125.8 . . ?
C8 C7 Fe1 70.55(16) . . ?
Fe1 C7 H7 124.6 . . ?
C7 C8 H8 125.9 . . ?
C7 C8 Fe1 68.50(16) . . ?
C9 C8 C7 108.3(3) . . ?
C9 C8 H8 125.9 . . ?
C9 C8 Fe1 70.13(16) . . ?
Fe1 C8 H8 127.1 . . ?
C8 C9 H9 125.9 . . ?
C8 C9 C10 108.2(3) . . ?
C8 C9 Fe1 69.56(17) . . ?
C10 C9 H9 125.9 . . ?
C10 C9 Fe1 69.33(16) . . ?
Fe1 C9 H9 126.8 . . ?
C6 C10 H10 125.8 . . ?
C6 C10 Fe1 69.78(16) . . ?
C9 C10 C6 108.5(3) . . ?
C9 C10 H10 125.8 . . ?
C9 C10 Fe1 70.13(17) . . ?
Fe1 C10 H10 125.9 . . ?
C12 C11 C16 118.5(3) . . ?
C12 C11 P1 122.6(2) . . ?
C16 C11 P1 118.8(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.7(3) . . ?
C11 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 P1 121.7(2) . . ?
C22 C17 C18 118.8(3) . . ?
C22 C17 P1 119.4(2) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(3) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 C21 120.4(3) . . ?
C17 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 P2 121.5(2) . . ?
C28 C23 C24 118.7(3) . . ?
C28 C23 P2 119.7(2) . . ?
C23 C24 C29 123.2(3) . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 C29 116.9(3) . . ?
C24 C25 H25 118.8 . . ?
C24 C25 C26 122.4(3) . . ?
C26 C25 H25 118.8 . . ?
C25 C26 C30 121.5(3) . . ?
C27 C26 C25 117.3(3) . . ?
C27 C26 C30 121.2(3) . . ?
C26 C27 H27 118.8 . . ?
C26 C27 C28 122.5(3) . . ?
C28 C27 H27 118.8 . . ?
C23 C28 C31 125.1(3) . . ?
C27 C28 C23 119.3(3) . . ?
C27 C28 C31 115.5(3) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 P2 113.9(2) . . ?
C37 C32 C33 118.6(3) . . ?
C37 C32 P2 126.6(2) . . ?
C32 C33 C38 123.0(3) . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 C38 117.5(3) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 C33 122.6(3) . . ?
C35 C34 H34 118.7 . . ?
C34 C35 C36 117.2(3) . . ?
C34 C35 C39 121.3(3) . . ?
C36 C35 C39 121.5(3) . . ?
C35 C36 H36 118.5 . . ?
C35 C36 C37 122.9(3) . . ?
C37 C36 H36 118.5 . . ?
C32 C37 C40 124.8(3) . . ?
C36 C37 C32 119.0(3) . . ?
C36 C37 C40 116.2(3) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C41 C42 179.6(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
F2 B1 F1 109.0(3) . . ?
F3 B1 F1 107.8(4) . . ?
F3 B1 F2 110.2(4) . . ?
F4 B1 F1 112.6(4) . . ?
F4 B1 F2 108.3(4) . . ?
F4 B1 F3 109.0(4) . . ?
P1 Cu1 P2 114.65(3) . . ?
N1 Cu1 P1 115.34(8) . . ?
N1 Cu1 P2 116.69(8) . . ?
N1 Cu1 N2 91.96(12) . . ?
N2 Cu1 P1 118.71(9) . . ?
N2 Cu1 P2 96.06(9) . . ?
C1 Fe1 C2 41.07(11) . . ?
C1 Fe1 C3 68.79(11) . . ?
C1 Fe1 C4 68.87(11) . . ?
C1 Fe1 C6 115.06(11) . . ?
C1 Fe1 C8 133.72(12) . . ?
C1 Fe1 C9 172.51(12) . . ?
C1 Fe1 C10 146.38(12) . . ?
C2 Fe1 C3 40.63(12) . . ?
C2 Fe1 C4 68.34(12) . . ?
C2 Fe1 C6 145.31(12) . . ?
C2 Fe1 C8 108.12(12) . . ?
C2 Fe1 C9 132.26(12) . . ?
C4 Fe1 C3 40.35(12) . . ?
C4 Fe1 C6 135.41(12) . . ?
C4 Fe1 C9 113.50(12) . . ?
C5 Fe1 C1 41.25(11) . . ?
C5 Fe1 C2 68.75(11) . . ?
C5 Fe1 C3 68.20(11) . . ?
C5 Fe1 C4 40.50(12) . . ?
C5 Fe1 C6 111.22(11) . . ?
C5 Fe1 C8 174.81(12) . . ?
C5 Fe1 C9 144.84(13) . . ?
C5 Fe1 C10 115.41(12) . . ?
C6 Fe1 C3 173.91(12) . . ?
C6 Fe1 C9 68.70(12) . . ?
C7 Fe1 C1 109.49(12) . . ?
C7 Fe1 C2 113.25(12) . . ?
C7 Fe1 C3 143.32(12) . . ?
C7 Fe1 C4 175.70(12) . . ?
C7 Fe1 C5 135.75(12) . . ?
C7 Fe1 C6 41.20(12) . . ?
C7 Fe1 C8 40.95(12) . . ?
C7 Fe1 C9 68.66(12) . . ?
C7 Fe1 C10 69.00(12) . . ?
C8 Fe1 C3 112.38(12) . . ?
C8 Fe1 C4 143.00(12) . . ?
C8 Fe1 C6 68.78(12) . . ?
C8 Fe1 C9 40.31(13) . . ?
C9 Fe1 C3 108.06(12) . . ?
C10 Fe1 C2 172.07(12) . . ?
C10 Fe1 C3 133.25(12) . . ?
C10 Fe1 C4 110.00(12) . . ?
C10 Fe1 C6 41.04(11) . . ?
C10 Fe1 C8 68.23(12) . . ?
C10 Fe1 C9 40.55(12) . . ?
C1 P1 C11 102.40(13) . . ?
C1 P1 C17 103.13(13) . . ?
C1 P1 Cu1 113.69(9) . . ?
C11 P1 C17 101.04(13) . . ?
C11 P1 Cu1 117.19(10) . . ?
C17 P1 Cu1 117.21(10) . . ?
C6 P2 C23 103.76(13) . . ?
C6 P2 C32 112.36(13) . . ?
C6 P2 Cu1 103.34(10) . . ?
C23 P2 Cu1 129.75(9) . . ?
C32 P2 C23 104.35(13) . . ?
C32 P2 Cu1 103.23(9) . . ?
C41 N1 Cu1 166.7(3) . . ?
C45 N2 Cu1 169.3(12) . . ?
C43 N2 Cu1 154.0(8) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
N2 C45 C46 171.8(14) . . ?
N2 C43 C44 176.1(15) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sv0776
_database_code_depnum_ccdc_archive 'CCDC 1980158'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2020-01-27 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
_audit_creation_date             2019-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H60 Br4 Cu2 Fe2 P2'
_chemical_formula_sum            'C56 H60 Br4 Cu2 Fe2 P2'
_chemical_formula_weight         1353.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.3874(12)
_cell_length_b                   9.2825(2)
_cell_length_c                   34.0895(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.551(3)
_cell_angle_gamma                90
_cell_volume                     10554.5(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    55153
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.87
_cell_measurement_theta_min      3.63
_shelx_estimated_absorpt_T_max   0.761
_shelx_estimated_absorpt_T_min   0.149
_exptl_absorpt_coefficient_mu    9.624
_exptl_absorpt_correction_T_max  0.7201
_exptl_absorpt_correction_T_min  0.0710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5408
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            17748
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.850
_diffrn_reflns_theta_min         3.626
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_details      
;
 1415 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8621
_reflns_number_total             9419
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.199
_refine_diff_density_min         -2.497
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         9419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1129P)²+70.1583P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1763
_refine_ls_wR_factor_ref         0.1814
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 Br1, Br4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.0001
3.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10),
 C13(H13), C15(H15), C22(H22), C24(H24), C30(H30), C31(H31), C32(H32), C33(H33),
  C35(H35), C36(H36), C37(H37), C38(H38), C41(H41), C43(H43), C50(H50), C52(H52)
3.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C),
 C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.28582(3) 0.98551(9) 0.50159(2) 0.0624(2) Uani 1 1 d . U . . .
Br2 Br 0.50552(2) 0.53707(6) 0.66299(2) 0.03712(17) Uani 1 1 d . . . . .
Br3 Br 0.49109(2) 0.82828(6) 0.58704(2) 0.03570(16) Uani 1 1 d . . . . .
Br4 Br 0.73265(3) 0.46280(15) 0.65193(3) 0.0923(4) Uani 1 1 d . U . . .
C00G C 0.39234(18) 1.0043(7) 0.60519(17) 0.0389(12) Uani 1 1 d . . . . .
H00G H 0.419204 0.996728 0.597327 0.047 Uiso 1 1 calc R . . . .
C1 C 0.37534(17) 0.9282(6) 0.63704(16) 0.0366(12) Uani 1 1 d . . . . .
C2 C 0.33386(18) 0.9678(7) 0.63760(17) 0.0430(14) Uani 1 1 d . . . . .
H2 H 0.314855 0.932307 0.655141 0.052 Uiso 1 1 calc R . . . .
C3 C 0.32635(19) 1.0705(7) 0.60690(18) 0.0455(14) Uani 1 1 d . . . . .
H3 H 0.301341 1.115826 0.600725 0.055 Uiso 1 1 calc R . . . .
C4 C 0.36186(19) 1.0936(7) 0.58738(17) 0.0426(13) Uani 1 1 d . . . . .
H4 H 0.365079 1.157542 0.565993 0.051 Uiso 1 1 calc R . . . .
C6 C 0.31394(19) 0.8464(7) 0.53231(18) 0.0448(14) Uani 1 1 d . . . . .
C7 C 0.29807(19) 0.7607(8) 0.56228(19) 0.0471(15) Uani 1 1 d . . . . .
H7 H 0.271587 0.764327 0.571323 0.056 Uiso 1 1 calc R . . . .
C8 C 0.32956(19) 0.6680(7) 0.57620(19) 0.0449(14) Uani 1 1 d . . . . .
H8 H 0.327712 0.597222 0.596176 0.054 Uiso 1 1 calc R . . . .
C9 C 0.36425(19) 0.6995(7) 0.55505(17) 0.0410(13) Uani 1 1 d . . . . .
H9 H 0.389591 0.653703 0.558680 0.049 Uiso 1 1 calc R . . . .
C10 C 0.35479(19) 0.8101(7) 0.52777(18) 0.0428(13) Uani 1 1 d . . . . .
H10 H 0.372360 0.852184 0.509831 0.051 Uiso 1 1 calc R . . . .
C11 C 0.42320(16) 0.9025(6) 0.71439(16) 0.0347(11) Uani 1 1 d . . . . .
C12 C 0.42614(19) 1.0538(6) 0.71909(17) 0.0411(13) Uani 1 1 d . . . . .
C13 C 0.4441(2) 1.1095(7) 0.75293(17) 0.0425(13) Uani 1 1 d . . . . .
H13 H 0.446341 1.211184 0.755494 0.051 Uiso 1 1 calc R . . . .
C14 C 0.45941(18) 1.0224(6) 0.78382(16) 0.0366(12) Uani 1 1 d . . . . .
C15 C 0.45681(17) 0.8771(6) 0.77860(15) 0.0353(11) Uani 1 1 d . . . . .
H15 H 0.467645 0.816412 0.798846 0.042 Uiso 1 1 calc R . . . .
C16 C 0.43911(16) 0.8124(6) 0.74513(15) 0.0317(11) Uani 1 1 d . . . . .
C17 C 0.4109(3) 1.1625(7) 0.68890(19) 0.0549(18) Uani 1 1 d . . . . .
H17A H 0.426156 1.153193 0.665103 0.082 Uiso 1 1 calc GR . . . .
H17B H 0.414341 1.260016 0.699575 0.082 Uiso 1 1 calc GR . . . .
H17C H 0.382461 1.144849 0.682456 0.082 Uiso 1 1 calc GR . . . .
C18 C 0.4785(2) 1.0880(7) 0.82044(17) 0.0441(14) Uani 1 1 d . . . . .
H18A H 0.495360 1.169430 0.813328 0.066 Uiso 1 1 calc GR . . . .
H18B H 0.494989 1.015422 0.834409 0.066 Uiso 1 1 calc GR . . . .
H18C H 0.457520 1.121727 0.837454 0.066 Uiso 1 1 calc GR . . . .
C19 C 0.43764(17) 0.6506(6) 0.74320(16) 0.0359(12) Uani 1 1 d . . . . .
H19A H 0.410913 0.617240 0.749779 0.054 Uiso 1 1 calc GR . . . .
H19B H 0.457722 0.610183 0.761950 0.054 Uiso 1 1 calc GR . . . .
H19C H 0.443343 0.618834 0.716598 0.054 Uiso 1 1 calc GR . . . .
C20 C 0.36462(16) 0.6852(7) 0.68626(16) 0.0382(13) Uani 1 1 d . . . . .
C21 C 0.33678(18) 0.7295(8) 0.71478(17) 0.0471(15) Uani 1 1 d . . . . .
C22 C 0.30915(19) 0.6286(10) 0.7269(2) 0.0549(18) Uani 1 1 d . . . . .
H22 H 0.290677 0.656445 0.745907 0.066 Uiso 1 1 calc R . . . .
C23 C 0.3075(2) 0.4892(10) 0.7124(2) 0.059(2) Uani 1 1 d . . . . .
C24 C 0.33415(18) 0.4488(8) 0.68426(19) 0.0495(16) Uani 1 1 d . . . . .
H24 H 0.332848 0.353930 0.673797 0.059 Uiso 1 1 calc R . . . .
C25 C 0.36312(16) 0.5455(6) 0.67090(17) 0.0377(13) Uani 1 1 d . . . . .
C26 C 0.3362(2) 0.8746(9) 0.7337(2) 0.0547(18) Uani 1 1 d . . . . .
H26A H 0.355769 0.877089 0.755923 0.082 Uiso 1 1 calc GR . . . .
H26B H 0.309322 0.893606 0.743020 0.082 Uiso 1 1 calc GR . . . .
H26C H 0.342947 0.948268 0.714488 0.082 Uiso 1 1 calc GR . . . .
C27 C 0.2769(2) 0.3796(12) 0.7262(3) 0.078(3) Uani 1 1 d . . . . .
H27A H 0.288915 0.283213 0.726494 0.117 Uiso 1 1 calc GR . . . .
H27B H 0.253187 0.380610 0.708251 0.117 Uiso 1 1 calc GR . . . .
H27C H 0.269145 0.404766 0.752728 0.117 Uiso 1 1 calc GR . . . .
C28 C 0.39180(17) 0.4884(6) 0.64143(18) 0.0387(12) Uani 1 1 d . . . . .
H28A H 0.395896 0.561729 0.621321 0.058 Uiso 1 1 calc GR . . . .
H28B H 0.380524 0.401320 0.629003 0.058 Uiso 1 1 calc GR . . . .
H28C H 0.417536 0.465222 0.654897 0.058 Uiso 1 1 calc GR . . . .
C29 C 0.60967(17) 0.4115(6) 0.58746(15) 0.0340(11) Uani 1 1 d . . . . .
C30 C 0.64676(19) 0.3404(7) 0.57896(17) 0.0404(13) Uani 1 1 d . . . . .
H30 H 0.669672 0.385106 0.568727 0.049 Uiso 1 1 calc R . . . .
C31 C 0.6431(2) 0.1916(7) 0.58855(18) 0.0456(15) Uani 1 1 d . . . . .
H31 H 0.662798 0.119440 0.585174 0.055 Uiso 1 1 calc R . . . .
C32 C 0.6048(2) 0.1704(6) 0.60405(19) 0.0473(15) Uani 1 1 d . . . . .
H32 H 0.594556 0.081343 0.613007 0.057 Uiso 1 1 calc R . . . .
C33 C 0.58401(19) 0.3054(6) 0.60397(17) 0.0395(12) Uani 1 1 d . . . . .
H33 H 0.557962 0.321795 0.613177 0.047 Uiso 1 1 calc R . . . .
C34 C 0.6848(2) 0.3850(9) 0.6700(2) 0.0536(17) Uani 1 1 d . . . . .
C35 C 0.6527(2) 0.4677(7) 0.67975(18) 0.0466(15) Uani 1 1 d . . . . .
H35 H 0.650723 0.569506 0.677583 0.056 Uiso 1 1 calc R . . . .
C36 C 0.6223(2) 0.3716(8) 0.69399(17) 0.0465(14) Uani 1 1 d . . . . .
H36 H 0.596512 0.397923 0.702161 0.056 Uiso 1 1 calc R . . . .
C37 C 0.6387(2) 0.2311(8) 0.6934(2) 0.0509(15) Uani 1 1 d . . . . .
H37 H 0.625752 0.145976 0.701680 0.061 Uiso 1 1 calc R . . . .
C38 C 0.6776(2) 0.2379(8) 0.67822(18) 0.0534(17) Uani 1 1 d . . . . .
H38 H 0.695338 0.159518 0.674402 0.064 Uiso 1 1 calc R . . . .
C39 C 0.57641(15) 0.6258(6) 0.52721(15) 0.0303(10) Uani 1 1 d . . . . .
C40 C 0.57429(15) 0.7707(6) 0.51488(15) 0.0314(11) Uani 1 1 d . . . . .
C41 C 0.55874(16) 0.8038(6) 0.47745(15) 0.0318(11) Uani 1 1 d . . . . .
H41 H 0.557257 0.901835 0.469556 0.038 Uiso 1 1 calc R . . . .
C42 C 0.54525(17) 0.6975(6) 0.45112(16) 0.0353(12) Uani 1 1 d . . . . .
C43 C 0.54637(16) 0.5561(6) 0.46457(16) 0.0342(11) Uani 1 1 d . . . . .
H43 H 0.536585 0.482194 0.447425 0.041 Uiso 1 1 calc R . . . .
C44 C 0.56097(15) 0.5182(6) 0.50150(15) 0.0301(10) Uani 1 1 d . . . . .
C45 C 0.58648(17) 0.8982(6) 0.54037(15) 0.0336(11) Uani 1 1 d . . . . .
H45A H 0.577914 0.882112 0.567145 0.050 Uiso 1 1 calc GR . . . .
H45B H 0.573733 0.985705 0.529661 0.050 Uiso 1 1 calc GR . . . .
H45C H 0.615684 0.909350 0.540806 0.050 Uiso 1 1 calc GR . . . .
C46 C 0.5286(2) 0.7374(7) 0.41096(16) 0.0424(13) Uani 1 1 d . . . . .
H46A H 0.512367 0.824951 0.412684 0.064 Uiso 1 1 calc GR . . . .
H46B H 0.511868 0.658563 0.400380 0.064 Uiso 1 1 calc GR . . . .
H46C H 0.550720 0.754813 0.393598 0.064 Uiso 1 1 calc GR . . . .
C47 C 0.55815(18) 0.3611(6) 0.51314(16) 0.0357(12) Uani 1 1 d . . . . .
H47A H 0.585170 0.322258 0.518231 0.054 Uiso 1 1 calc GR . . . .
H47B H 0.544579 0.306746 0.491790 0.054 Uiso 1 1 calc GR . . . .
H47C H 0.542870 0.352811 0.536923 0.054 Uiso 1 1 calc GR . . . .
C48 C 0.64018(16) 0.6940(6) 0.58670(16) 0.0321(11) Uani 1 1 d . . . . .
C49 C 0.67157(17) 0.6861(6) 0.56093(17) 0.0368(12) Uani 1 1 d . . . . .
C50 C 0.70734(18) 0.7588(7) 0.57037(18) 0.0424(13) Uani 1 1 d . . . . .
H50 H 0.728750 0.752551 0.552997 0.051 Uiso 1 1 calc R . . . .
C51 C 0.71252(19) 0.8406(6) 0.60474(19) 0.0433(14) Uani 1 1 d . . . . .
C52 C 0.68121(19) 0.8484(6) 0.62930(17) 0.0388(13) Uani 1 1 d . . . . .
H52 H 0.684413 0.903965 0.652631 0.047 Uiso 1 1 calc R . . . .
C53 C 0.64508(17) 0.7785(6) 0.62152(15) 0.0350(11) Uani 1 1 d . . . . .
C54 C 0.66847(18) 0.6138(7) 0.52100(16) 0.0407(13) Uani 1 1 d . . . . .
H54A H 0.647824 0.538780 0.521026 0.061 Uiso 1 1 calc GR . . . .
H54B H 0.694331 0.570320 0.515342 0.061 Uiso 1 1 calc GR . . . .
H54C H 0.661261 0.685649 0.500836 0.061 Uiso 1 1 calc GR . . . .
C55 C 0.7515(2) 0.9192(9) 0.6131(2) 0.0598(19) Uani 1 1 d . . . . .
H55A H 0.770490 0.893879 0.593134 0.090 Uiso 1 1 calc GR . . . .
H55B H 0.762598 0.891423 0.639090 0.090 Uiso 1 1 calc GR . . . .
H55C H 0.746626 1.023298 0.612507 0.090 Uiso 1 1 calc GR . . . .
C56 C 0.61171(19) 0.8012(6) 0.64978(16) 0.0391(12) Uani 1 1 d . . . . .
H56A H 0.588633 0.845921 0.635807 0.059 Uiso 1 1 calc GR . . . .
H56B H 0.621270 0.864192 0.671280 0.059 Uiso 1 1 calc GR . . . .
H56C H 0.603717 0.708036 0.660472 0.059 Uiso 1 1 calc GR . . . .
Cu1 Cu 0.45793(2) 0.72747(8) 0.64225(2) 0.03018(19) Uani 1 1 d . . . . .
Cu2 Cu 0.53962(2) 0.64660(8) 0.61098(2) 0.0313(2) Uani 1 1 d . . . . .
Fe1 Fe 0.34558(2) 0.88080(10) 0.58379(2) 0.0339(2) Uani 1 1 d . . . . .
Fe2 Fe 0.63611(3) 0.31821(9) 0.63746(3) 0.0347(2) Uani 1 1 d . . . . .
P1 P 0.40378(4) 0.80813(15) 0.66975(4) 0.0317(3) Uani 1 1 d . . . . .
P2 P 0.59331(4) 0.59475(14) 0.57875(4) 0.0282(3) 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
Br1 C6 1.886(6) . ?
Br2 Cu1 2.4592(9) . ?
Br2 Cu2 2.3776(9) . ?
Br3 Cu1 2.4146(9) . ?
Br3 Cu2 2.4531(9) . ?
Br4 C34 1.881(7) . ?
C00G H00G 0.9500 . ?
C00G C1 1.434(8) . ?
C00G C4 1.427(8) . ?
C00G Fe1 2.045(6) . ?
C1 C2 1.434(8) . ?
C1 Fe1 2.077(6) . ?
C1 P1 1.815(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.430(8) . ?
C2 Fe1 2.058(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(9) . ?
C3 Fe1 2.044(7) . ?
C4 H4 0.9500 . ?
C4 Fe1 2.051(7) . ?
C6 C7 1.416(9) . ?
C6 C10 1.420(9) . ?
C6 Fe1 2.033(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.424(9) . ?
C7 Fe1 2.048(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.422(9) . ?
C8 Fe1 2.060(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.412(8) . ?
C9 Fe1 2.058(6) . ?
C10 H10 0.9500 . ?
C10 Fe1 2.055(6) . ?
C11 C12 1.416(9) . ?
C11 C16 1.425(7) . ?
C11 P1 1.848(6) . ?
C12 C13 1.378(9) . ?
C12 C17 1.513(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.405(8) . ?
C14 C15 1.363(8) . ?
C14 C18 1.505(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.397(8) . ?
C16 C19 1.505(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.435(8) . ?
C20 C25 1.399(9) . ?
C20 P1 1.842(6) . ?
C21 C22 1.390(10) . ?
C21 C26 1.494(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(12) . ?
C23 C24 1.390(11) . ?
C23 C27 1.529(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.410(8) . ?
C25 C28 1.514(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.444(8) . ?
C29 C33 1.437(8) . ?
C29 Fe2 2.074(5) . ?
C29 P2 1.807(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.426(9) . ?
C30 Fe2 2.052(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.420(11) . ?
C31 Fe2 2.061(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.431(9) . ?
C32 Fe2 2.042(6) . ?
C33 H33 0.9500 . ?
C33 Fe2 2.041(6) . ?
C34 C35 1.372(10) . ?
C34 C38 1.416(11) . ?
C34 Fe2 2.024(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.450(10) . ?
C35 Fe2 2.059(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.415(10) . ?
C36 Fe2 2.062(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.422(11) . ?
C37 Fe2 2.068(7) . ?
C38 H38 0.9500 . ?
C38 Fe2 2.059(6) . ?
C39 C40 1.410(8) . ?
C39 C44 1.411(7) . ?
C39 P2 1.844(5) . ?
C40 C41 1.391(7) . ?
C40 C45 1.513(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.395(7) . ?
C42 C43 1.390(8) . ?
C42 C46 1.501(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.376(8) . ?
C44 C47 1.515(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.399(8) . ?
C48 C53 1.426(7) . ?
C48 P2 1.826(5) . ?
C49 C50 1.397(8) . ?
C49 C54 1.517(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.401(9) . ?
C51 C52 1.370(9) . ?
C51 C55 1.507(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.385(8) . ?
C53 C56 1.519(8) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
Cu1 P1 2.2044(15) . ?
Cu2 P2 2.1971(15) . ?

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
Cu2 Br2 Cu1 78.64(3) . . ?
Cu1 Br3 Cu2 78.07(3) . . ?
C1 C00G H00G 126.0 . . ?
C1 C00G Fe1 70.8(3) . . ?
C4 C00G H00G 126.0 . . ?
C4 C00G C1 108.0(5) . . ?
C4 C00G Fe1 69.8(4) . . ?
Fe1 C00G H00G 124.9 . . ?
C00G C1 Fe1 68.5(3) . . ?
C00G C1 P1 123.7(4) . . ?
C2 C1 C00G 107.4(5) . . ?
C2 C1 Fe1 69.0(3) . . ?
C2 C1 P1 128.9(4) . . ?
P1 C1 Fe1 128.6(3) . . ?
C1 C2 H2 126.3 . . ?
C1 C2 Fe1 70.4(3) . . ?
C3 C2 C1 107.4(5) . . ?
C3 C2 H2 126.3 . . ?
C3 C2 Fe1 69.1(3) . . ?
Fe1 C2 H2 125.7 . . ?
C2 C3 H3 125.5 . . ?
C2 C3 Fe1 70.1(4) . . ?
C4 C3 C2 109.0(5) . . ?
C4 C3 H3 125.5 . . ?
C4 C3 Fe1 70.2(4) . . ?
Fe1 C3 H3 125.7 . . ?
C00G C4 H4 125.9 . . ?
C00G C4 Fe1 69.4(4) . . ?
C3 C4 C00G 108.2(5) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 Fe1 69.7(4) . . ?
Fe1 C4 H4 126.5 . . ?
Br1 C6 Fe1 126.8(4) . . ?
C7 C6 Br1 126.3(5) . . ?
C7 C6 C10 109.7(5) . . ?
C7 C6 Fe1 70.3(4) . . ?
C10 C6 Br1 124.0(5) . . ?
C10 C6 Fe1 70.5(3) . . ?
C6 C7 H7 126.7 . . ?
C6 C7 C8 106.6(6) . . ?
C6 C7 Fe1 69.1(4) . . ?
C8 C7 H7 126.7 . . ?
C8 C7 Fe1 70.2(4) . . ?
Fe1 C7 H7 125.6 . . ?
C7 C8 H8 125.9 . . ?
C7 C8 Fe1 69.3(4) . . ?
C9 C8 C7 108.2(5) . . ?
C9 C8 H8 125.9 . . ?
C9 C8 Fe1 69.7(4) . . ?
Fe1 C8 H8 126.7 . . ?
C8 C9 H9 125.7 . . ?
C8 C9 Fe1 69.9(4) . . ?
C10 C9 C8 108.7(6) . . ?
C10 C9 H9 125.7 . . ?
C10 C9 Fe1 69.8(4) . . ?
Fe1 C9 H9 126.2 . . ?
C6 C10 H10 126.6 . . ?
C6 C10 Fe1 68.8(3) . . ?
C9 C10 C6 106.8(5) . . ?
C9 C10 H10 126.6 . . ?
C9 C10 Fe1 70.0(4) . . ?
Fe1 C10 H10 126.1 . . ?
C12 C11 C16 118.5(5) . . ?
C12 C11 P1 125.7(4) . . ?
C16 C11 P1 115.7(4) . . ?
C11 C12 C17 124.4(6) . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 C17 116.1(6) . . ?
C12 C13 H13 118.6 . . ?
C12 C13 C14 122.8(6) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 C18 121.0(5) . . ?
C15 C14 C13 116.9(5) . . ?
C15 C14 C18 122.1(5) . . ?
C14 C15 H15 118.2 . . ?
C14 C15 C16 123.6(5) . . ?
C16 C15 H15 118.2 . . ?
C11 C16 C19 122.9(5) . . ?
C15 C16 C11 118.6(5) . . ?
C15 C16 C19 118.5(5) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P1 121.3(5) . . ?
C25 C20 C21 120.4(6) . . ?
C25 C20 P1 118.3(4) . . ?
C20 C21 C26 124.9(6) . . ?
C22 C21 C20 117.9(7) . . ?
C22 C21 C26 117.2(6) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 C21 122.7(7) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 C24 118.8(6) . . ?
C22 C23 C27 121.9(8) . . ?
C24 C23 C27 119.3(9) . . ?
C23 C24 H24 119.3 . . ?
C23 C24 C25 121.4(7) . . ?
C25 C24 H24 119.3 . . ?
C20 C25 C24 118.9(6) . . ?
C20 C25 C28 124.0(5) . . ?
C24 C25 C28 117.1(6) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 Fe2 68.7(3) . . ?
C30 C29 P2 130.8(5) . . ?
C33 C29 C30 107.3(5) . . ?
C33 C29 Fe2 68.3(3) . . ?
C33 C29 P2 121.9(4) . . ?
P2 C29 Fe2 130.0(3) . . ?
C29 C30 H30 125.9 . . ?
C29 C30 Fe2 70.3(3) . . ?
C31 C30 C29 108.2(6) . . ?
C31 C30 H30 125.9 . . ?
C31 C30 Fe2 70.1(3) . . ?
Fe2 C30 H30 125.3 . . ?
C30 C31 H31 126.0 . . ?
C30 C31 Fe2 69.4(3) . . ?
C32 C31 C30 107.9(5) . . ?
C32 C31 H31 126.0 . . ?
C32 C31 Fe2 69.0(4) . . ?
Fe2 C31 H31 127.2 . . ?
C31 C32 H32 125.6 . . ?
C31 C32 C33 108.8(5) . . ?
C31 C32 Fe2 70.5(4) . . ?
C33 C32 H32 125.6 . . ?
C33 C32 Fe2 69.5(3) . . ?
Fe2 C32 H32 126.0 . . ?
C29 C33 H33 126.2 . . ?
C29 C33 Fe2 70.8(3) . . ?
C32 C33 C29 107.7(6) . . ?
C32 C33 H33 126.2 . . ?
C32 C33 Fe2 69.5(4) . . ?
Fe2 C33 H33 125.2 . . ?
Br4 C34 Fe2 127.7(4) . . ?
C35 C34 Br4 123.3(6) . . ?
C35 C34 C38 110.5(6) . . ?
C35 C34 Fe2 71.7(4) . . ?
C38 C34 Br4 126.1(6) . . ?
C38 C34 Fe2 71.0(4) . . ?
C34 C35 H35 126.2 . . ?
C34 C35 C36 107.6(6) . . ?
C34 C35 Fe2 69.0(4) . . ?
C36 C35 H35 126.2 . . ?
C36 C35 Fe2 69.5(3) . . ?
Fe2 C35 H35 126.9 . . ?
C35 C36 H36 126.7 . . ?
C35 C36 Fe2 69.3(3) . . ?
C37 C36 C35 106.6(6) . . ?
C37 C36 H36 126.7 . . ?
C37 C36 Fe2 70.2(4) . . ?
Fe2 C36 H36 125.4 . . ?
C36 C37 H37 125.5 . . ?
C36 C37 C38 108.9(6) . . ?
C36 C37 Fe2 69.7(4) . . ?
C38 C37 H37 125.5 . . ?
C38 C37 Fe2 69.5(4) . . ?
Fe2 C37 H37 126.8 . . ?
C34 C38 C37 106.3(6) . . ?
C34 C38 H38 126.8 . . ?
C34 C38 Fe2 68.4(4) . . ?
C37 C38 H38 126.8 . . ?
C37 C38 Fe2 70.2(4) . . ?
Fe2 C38 H38 126.1 . . ?
C40 C39 C44 118.6(5) . . ?
C40 C39 P2 116.2(4) . . ?
C44 C39 P2 124.7(4) . . ?
C39 C40 C45 124.5(5) . . ?
C41 C40 C39 119.7(5) . . ?
C41 C40 C45 115.7(5) . . ?
C40 C41 H41 119.0 . . ?
C40 C41 C42 122.1(5) . . ?
C42 C41 H41 119.0 . . ?
C41 C42 C46 120.6(5) . . ?
C43 C42 C41 116.9(5) . . ?
C43 C42 C46 122.5(5) . . ?
C42 C43 H43 118.4 . . ?
C44 C43 C42 123.2(5) . . ?
C44 C43 H43 118.4 . . ?
C39 C44 C47 122.9(5) . . ?
C43 C44 C39 119.4(5) . . ?
C43 C44 C47 117.6(5) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 119.4(5) . . ?
C49 C48 P2 122.8(4) . . ?
C53 C48 P2 117.8(4) . . ?
C48 C49 C54 124.3(5) . . ?
C50 C49 C48 119.1(5) . . ?
C50 C49 C54 116.4(5) . . ?
C49 C50 H50 119.1 . . ?
C49 C50 C51 121.8(6) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 C55 119.6(6) . . ?
C52 C51 C50 118.1(5) . . ?
C52 C51 C55 122.3(6) . . ?
C51 C52 H52 118.7 . . ?
C51 C52 C53 122.7(5) . . ?
C53 C52 H52 118.7 . . ?
C48 C53 C56 122.9(5) . . ?
C52 C53 C48 118.9(5) . . ?
C52 C53 C56 118.1(5) . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Br3 Cu1 Br2 100.94(3) . . ?
P1 Cu1 Br2 130.81(5) . . ?
P1 Cu1 Br3 127.82(5) . . ?
Br2 Cu2 Br3 102.18(3) . . ?
P2 Cu2 Br2 135.04(5) . . ?
P2 Cu2 Br3 121.72(5) . . ?
C00G Fe1 C1 40.7(2) . . ?
C00G Fe1 C2 68.6(2) . . ?
C00G Fe1 C4 40.8(2) . . ?
C00G Fe1 C7 178.9(3) . . ?
C00G Fe1 C8 140.6(2) . . ?
C00G Fe1 C9 112.7(2) . . ?
C00G Fe1 C10 111.5(2) . . ?
C2 Fe1 C1 40.6(2) . . ?
C2 Fe1 C8 115.5(3) . . ?
C2 Fe1 C9 145.0(2) . . ?
C3 Fe1 C00G 68.1(3) . . ?
C3 Fe1 C1 68.1(2) . . ?
C3 Fe1 C2 40.8(2) . . ?
C3 Fe1 C4 40.0(3) . . ?
C3 Fe1 C7 110.8(3) . . ?
C3 Fe1 C8 142.2(3) . . ?
C3 Fe1 C9 174.2(2) . . ?
C3 Fe1 C10 134.1(2) . . ?
C4 Fe1 C1 68.2(2) . . ?
C4 Fe1 C2 68.2(3) . . ?
C4 Fe1 C8 176.2(2) . . ?
C4 Fe1 C9 137.0(3) . . ?
C4 Fe1 C10 108.2(2) . . ?
C6 Fe1 C00G 139.0(2) . . ?
C6 Fe1 C1 176.0(3) . . ?
C6 Fe1 C2 136.0(3) . . ?
C6 Fe1 C3 107.9(3) . . ?
C6 Fe1 C4 109.2(3) . . ?
C6 Fe1 C7 40.6(3) . . ?
C6 Fe1 C8 67.6(3) . . ?
C6 Fe1 C9 67.5(3) . . ?
C6 Fe1 C10 40.6(3) . . ?
C7 Fe1 C1 139.6(2) . . ?
C7 Fe1 C2 111.0(3) . . ?
C7 Fe1 C4 138.1(3) . . ?
C7 Fe1 C8 40.6(3) . . ?
C7 Fe1 C9 68.3(3) . . ?
C7 Fe1 C10 68.8(3) . . ?
C8 Fe1 C1 115.1(2) . . ?
C9 Fe1 C1 116.5(2) . . ?
C9 Fe1 C8 40.4(3) . . ?
C10 Fe1 C1 142.6(2) . . ?
C10 Fe1 C2 174.8(2) . . ?
C10 Fe1 C8 68.0(3) . . ?
C10 Fe1 C9 40.2(2) . . ?
C30 Fe2 C29 41.0(2) . . ?
C30 Fe2 C31 40.6(2) . . ?
C30 Fe2 C35 124.1(3) . . ?
C30 Fe2 C36 160.1(3) . . ?
C30 Fe2 C37 158.9(3) . . ?
C30 Fe2 C38 123.5(3) . . ?
C31 Fe2 C29 68.4(2) . . ?
C31 Fe2 C36 158.6(3) . . ?
C31 Fe2 C37 121.4(3) . . ?
C32 Fe2 C29 68.5(2) . . ?
C32 Fe2 C30 68.4(3) . . ?
C32 Fe2 C31 40.5(3) . . ?
C32 Fe2 C35 163.5(3) . . ?
C32 Fe2 C36 123.6(3) . . ?
C32 Fe2 C37 104.5(3) . . ?
C32 Fe2 C38 116.5(3) . . ?
C33 Fe2 C29 40.9(2) . . ?
C33 Fe2 C30 69.1(2) . . ?
C33 Fe2 C31 68.8(3) . . ?
C33 Fe2 C32 41.0(3) . . ?
C33 Fe2 C35 128.8(3) . . ?
C33 Fe2 C36 108.5(3) . . ?
C33 Fe2 C37 119.5(3) . . ?
C33 Fe2 C38 152.6(3) . . ?
C34 Fe2 C29 128.6(3) . . ?
C34 Fe2 C30 109.4(3) . . ?
C34 Fe2 C31 120.0(3) . . ?
C34 Fe2 C32 153.0(3) . . ?
C34 Fe2 C33 165.5(3) . . ?
C34 Fe2 C35 39.3(3) . . ?
C34 Fe2 C36 67.8(3) . . ?
C34 Fe2 C37 67.4(3) . . ?
C34 Fe2 C38 40.6(3) . . ?
C35 Fe2 C29 112.7(2) . . ?
C35 Fe2 C31 156.0(3) . . ?
C35 Fe2 C36 41.2(3) . . ?
C35 Fe2 C37 67.6(3) . . ?
C36 Fe2 C29 124.3(2) . . ?
C36 Fe2 C37 40.1(3) . . ?
C37 Fe2 C29 156.8(3) . . ?
C38 Fe2 C29 162.8(3) . . ?
C38 Fe2 C31 104.0(3) . . ?
C38 Fe2 C35 67.6(3) . . ?
C38 Fe2 C36 68.1(3) . . ?
C38 Fe2 C37 40.3(3) . . ?
C1 P1 C11 111.7(3) . . ?
C1 P1 C20 102.1(3) . . ?
C1 P1 Cu1 111.33(18) . . ?
C11 P1 Cu1 104.29(18) . . ?
C20 P1 C11 105.7(3) . . ?
C20 P1 Cu1 121.7(2) . . ?
C29 P2 C39 112.4(2) . . ?
C29 P2 C48 101.5(3) . . ?
C29 P2 Cu2 111.80(19) . . ?
C39 P2 Cu2 102.73(17) . . ?
C48 P2 C39 106.6(2) . . ?
C48 P2 Cu2 121.88(19) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

_vrf_PLAT029_sv0776              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.953 Why?    
RESPONSE: 4.7 percent of the reflections are missing/ omitted because 
of overlapping or shading by the beamstop.
;

_vrf_PLAT971_sv0776              
;
PROBLEM: Check Calcd Resid. Dens.  1.11A   From Br4             3.39 eA-3    
RESPONSE: The high residual electron densities are located close to the 
heaviest atoms (Br, Fe). This is a result of imperfect packing in the
crystal.
;

####################################################################### 
# 
# 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_sv0788
_database_code_depnum_ccdc_archive 'CCDC 1980157'
loop_
_audit_author_name
_audit_author_address
'Clemens Bruhn'
;University of Kassel, Germany
Germany
;
_audit_update_record             
;
2020-01-27 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
_audit_creation_date             2020-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C92 H104 Br4 Cu4 Fe2 P4'
_chemical_formula_sum            'C92 H104 Br4 Cu4 Fe2 P4'
_chemical_formula_weight         2019.13
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8345(3)
_cell_length_b                   15.7867(4)
_cell_length_c                   25.8517(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.724(2)
_cell_angle_gamma                90
_cell_volume                     5088.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31612
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.43
_cell_measurement_theta_min      3.31
_shelx_estimated_absorpt_T_max   0.540
_shelx_estimated_absorpt_T_min   0.282
_exptl_absorpt_coefficient_mu    5.854
_exptl_absorpt_correction_T_max  0.5485
_exptl_absorpt_correction_T_min  0.1952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
Afterwards scaling of reflection intensities was performed within STOE LANA.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.207
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18470
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.996
_diffrn_reflns_theta_min         3.307
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
 1241 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8267
_reflns_number_total             9224
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.166
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9224
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.051
_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)+(0.0730P)²+6.9554P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1362
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13),
 C15(H15), C22(H22), C24(H24), C31(H31), C33(H33), C40(H40), C42(H42)
2.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.2763(3) 0.2032(2) 0.46687(14) 0.0460(8) Uani 1 1 d . . . . .
C2 C 0.2949(3) 0.2870(3) 0.48894(15) 0.0523(9) Uani 1 1 d . . . . .
H2 H 0.2663 0.3379 0.4717 0.063 Uiso 1 1 calc R . . . .
C3 C 0.3629(4) 0.2808(3) 0.54054(17) 0.0579(10) Uani 1 1 d . . . . .
H3 H 0.3878 0.3268 0.5639 0.070 Uiso 1 1 calc R . . . .
C4 C 0.3876(3) 0.1943(3) 0.55124(16) 0.0548(10) Uani 1 1 d . . . . .
H4 H 0.4307 0.1721 0.5834 0.066 Uiso 1 1 calc R . . . .
C5 C 0.3371(3) 0.1463(3) 0.50592(14) 0.0466(8) Uani 1 1 d . . . . .
H5 H 0.3425 0.0867 0.5020 0.056 Uiso 1 1 calc R . . . .
C6 C 0.6014(3) 0.2594(2) 0.50546(14) 0.0440(8) Uani 1 1 d . . . . .
C7 C 0.5803(3) 0.1786(2) 0.47941(15) 0.0455(8) Uani 1 1 d . . . . .
H7 H 0.6071 0.1257 0.4943 0.055 Uiso 1 1 calc R . . . .
C8 C 0.5134(3) 0.1907(2) 0.42841(15) 0.0471(8) Uani 1 1 d . . . . .
H8 H 0.4883 0.1475 0.4029 0.057 Uiso 1 1 calc R . . . .
C9 C 0.4900(3) 0.2778(2) 0.42162(15) 0.0481(9) Uani 1 1 d . . . . .
H9 H 0.4466 0.3034 0.3907 0.058 Uiso 1 1 calc R . . . .
C10 C 0.5425(3) 0.3211(2) 0.46918(15) 0.0480(9) Uani 1 1 d . . . . .
H10 H 0.5392 0.3802 0.4757 0.058 Uiso 1 1 calc R . . . .
C11 C 0.1883(3) 0.2597(2) 0.36134(14) 0.0433(8) Uani 1 1 d . . . . .
C12 C 0.1312(3) 0.3342(2) 0.36731(14) 0.0465(8) Uani 1 1 d . . . . .
C13 C 0.1380(3) 0.4046(3) 0.33563(15) 0.0506(9) Uani 1 1 d . . . . .
H13 H 0.0992 0.4542 0.3401 0.061 Uiso 1 1 calc R . . . .
C14 C 0.1982(3) 0.4054(2) 0.29810(15) 0.0503(9) Uani 1 1 d . . . . .
C15 C 0.2527(3) 0.3303(2) 0.29194(14) 0.0456(8) Uani 1 1 d . . . . .
H15 H 0.2951 0.3290 0.2664 0.055 Uiso 1 1 calc R . . . .
C16 C 0.2471(3) 0.2578(2) 0.32165(14) 0.0423(8) Uani 1 1 d . . . . .
C17 C 0.0580(4) 0.3420(3) 0.40487(17) 0.0565(10) Uani 1 1 d . . . . .
H17A H -0.0120 0.3171 0.3884 0.068 Uiso 1 1 calc GR . . . .
H17B H 0.0487 0.4019 0.4126 0.068 Uiso 1 1 calc GR . . . .
H17C H 0.0895 0.3120 0.4381 0.068 Uiso 1 1 calc GR . . . .
C18 C 0.2033(4) 0.4813(3) 0.26443(18) 0.0646(12) Uani 1 1 d . . . . .
H18A H 0.2703 0.5120 0.2787 0.077 Uiso 1 1 calc GR . . . .
H18B H 0.1422 0.5184 0.2645 0.077 Uiso 1 1 calc GR . . . .
H18C H 0.2008 0.4632 0.2279 0.077 Uiso 1 1 calc GR . . . .
C19 C 0.3006(3) 0.1794(2) 0.30699(15) 0.0487(9) Uani 1 1 d . . . . .
H19A H 0.2457 0.1390 0.2892 0.058 Uiso 1 1 calc GR . . . .
H19B H 0.3447 0.1535 0.3393 0.058 Uiso 1 1 calc GR . . . .
H19C H 0.3461 0.1947 0.2829 0.058 Uiso 1 1 calc GR . . . .
C20 C 0.0550(3) 0.1455(2) 0.41235(16) 0.0496(9) Uani 1 1 d . . . . .
C21 C 0.0237(4) 0.1359(3) 0.46084(17) 0.0557(10) Uani 1 1 d . . . . .
C22 C -0.0760(4) 0.1011(3) 0.4602(2) 0.0641(12) Uani 1 1 d . . . . .
H22 H -0.0953 0.0937 0.4932 0.077 Uiso 1 1 calc R . . . .
C23 C -0.1476(4) 0.0772(3) 0.4148(2) 0.0647(12) Uani 1 1 d . . . . .
C24 C -0.1189(3) 0.0897(3) 0.3670(2) 0.0578(10) Uani 1 1 d . . . . .
H24 H -0.1686 0.0750 0.3348 0.069 Uiso 1 1 calc R . . . .
C25 C -0.0202(3) 0.1230(3) 0.36443(18) 0.0524(9) Uani 1 1 d . . . . .
C26 C 0.0916(4) 0.1605(3) 0.51541(17) 0.0648(12) Uani 1 1 d . . . . .
H26A H 0.1501 0.1197 0.5265 0.078 Uiso 1 1 calc GR . . . .
H26B H 0.0468 0.1605 0.5413 0.078 Uiso 1 1 calc GR . . . .
H26C H 0.1215 0.2173 0.5136 0.078 Uiso 1 1 calc GR . . . .
C27 C -0.2555(4) 0.0392(3) 0.4153(3) 0.0826(17) Uani 1 1 d . . . . .
H27A H -0.3125 0.0788 0.3988 0.099 Uiso 1 1 calc GR . . . .
H27B H -0.2592 0.0282 0.4522 0.099 Uiso 1 1 calc GR . . . .
H27C H -0.2649 -0.0141 0.3953 0.099 Uiso 1 1 calc GR . . . .
C28 C 0.0030(3) 0.1336(3) 0.31014(16) 0.0552(10) Uani 1 1 d . . . . .
H28A H 0.0003 0.1938 0.3008 0.066 Uiso 1 1 calc GR . . . .
H28B H -0.0507 0.1026 0.2836 0.066 Uiso 1 1 calc GR . . . .
H28C H 0.0745 0.1112 0.3108 0.066 Uiso 1 1 calc GR . . . .
C29 C 0.6315(3) 0.3523(2) 0.60384(14) 0.0428(8) Uani 1 1 d . . . . .
C30 C 0.6281(3) 0.4378(2) 0.58702(14) 0.0452(8) Uani 1 1 d . . . . .
C31 C 0.5752(3) 0.4966(2) 0.61171(15) 0.0518(9) Uani 1 1 d . . . . .
H31 H 0.5720 0.5538 0.6000 0.062 Uiso 1 1 calc R . . . .
C32 C 0.5272(4) 0.4758(3) 0.65243(16) 0.0542(10) Uani 1 1 d . . . . .
C33 C 0.5341(3) 0.3923(3) 0.66952(15) 0.0506(9) Uani 1 1 d . . . . .
H33 H 0.5021 0.3771 0.6978 0.061 Uiso 1 1 calc R . . . .
C34 C 0.5864(3) 0.3295(2) 0.64689(14) 0.0472(8) Uani 1 1 d . . . . .
C35 C 0.6819(3) 0.4723(2) 0.54616(15) 0.0487(9) Uani 1 1 d . . . . .
H35A H 0.7539 0.4924 0.5637 0.058 Uiso 1 1 calc GR . . . .
H35B H 0.6397 0.5196 0.5274 0.058 Uiso 1 1 calc GR . . . .
H35C H 0.6874 0.4277 0.5206 0.058 Uiso 1 1 calc GR . . . .
C36 C 0.4719(5) 0.5413(3) 0.6785(2) 0.0736(13) Uani 1 1 d . . . . .
H36A H 0.4034 0.5188 0.6829 0.088 Uiso 1 1 calc GR . . . .
H36B H 0.4589 0.5922 0.6562 0.088 Uiso 1 1 calc GR . . . .
H36C H 0.5174 0.5558 0.7135 0.088 Uiso 1 1 calc GR . . . .
C37 C 0.5965(4) 0.2437(3) 0.67252(15) 0.0528(9) Uani 1 1 d . . . . .
H37A H 0.5612 0.2014 0.6464 0.063 Uiso 1 1 calc GR . . . .
H37B H 0.5623 0.2443 0.7026 0.063 Uiso 1 1 calc GR . . . .
H37C H 0.6725 0.2292 0.6853 0.063 Uiso 1 1 calc GR . . . .
C38 C 0.8214(3) 0.3126(2) 0.56569(15) 0.0468(8) Uani 1 1 d . . . . .
C39 C 0.8559(3) 0.3267(3) 0.51824(16) 0.0506(9) Uani 1 1 d . . . . .
C40 C 0.9538(4) 0.3663(3) 0.52119(18) 0.0561(10) Uani 1 1 d . . . . .
H40 H 0.9750 0.3769 0.4890 0.067 Uiso 1 1 calc R . . . .
C41 C 1.0222(4) 0.3913(3) 0.56871(18) 0.0568(10) Uani 1 1 d . . . . .
C42 C 0.9896(3) 0.3732(3) 0.61505(17) 0.0544(10) Uani 1 1 d . . . . .
H42 H 1.0360 0.3877 0.6483 0.065 Uiso 1 1 calc R . . . .
C43 C 0.8926(3) 0.3352(2) 0.61497(16) 0.0510(9) Uani 1 1 d . . . . .
C44 C 0.7932(4) 0.3017(3) 0.46335(16) 0.0565(10) Uani 1 1 d . . . . .
H44A H 0.7666 0.2437 0.4643 0.068 Uiso 1 1 calc GR . . . .
H44B H 0.8398 0.3048 0.4384 0.068 Uiso 1 1 calc GR . . . .
H44C H 0.7324 0.3404 0.4517 0.068 Uiso 1 1 calc GR . . . .
C45 C 1.1280(4) 0.4341(3) 0.5701(2) 0.0720(13) Uani 1 1 d . . . . .
H45A H 1.1377 0.4819 0.5950 0.086 Uiso 1 1 calc GR . . . .
H45B H 1.1283 0.4549 0.5344 0.086 Uiso 1 1 calc GR . . . .
H45C H 1.1865 0.3935 0.5817 0.086 Uiso 1 1 calc GR . . . .
C46 C 0.8691(4) 0.3163(3) 0.66825(15) 0.0549(10) Uani 1 1 d . . . . .
H46A H 0.8094 0.3518 0.6730 0.066 Uiso 1 1 calc GR . . . .
H46B H 0.9328 0.3285 0.6966 0.066 Uiso 1 1 calc GR . . . .
H46C H 0.8498 0.2565 0.6697 0.066 Uiso 1 1 calc GR . . . .
Br1 Br 0.41922(3) -0.02568(2) 0.40645(2) 0.05385(13) Uani 1 1 d . . . . .
Br2 Br 0.86939(4) 0.07204(3) 0.65764(2) 0.06562(16) Uani 1 1 d . . . . .
Cu1 Cu 0.24747(5) 0.04218(3) 0.38363(2) 0.04674(15) Uani 1 1 d . . . . .
Cu2 Cu 0.71230(5) 0.14050(3) 0.60642(2) 0.04729(15) Uani 1 1 d . . . . .
Fe1 Fe 0.43842(5) 0.23338(4) 0.48577(2) 0.04421(16) Uani 1 1 d . . . . .
P1 P 0.19226(8) 0.16710(6) 0.40487(4) 0.0430(2) Uani 1 1 d . . . . .
P2 P 0.69132(8) 0.26811(6) 0.57078(4) 0.0431(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 C2 1.437(5) . ?
C1 C5 1.436(5) . ?
C1 Fe1 2.077(4) . ?
C1 P1 1.799(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.414(6) . ?
C2 Fe1 2.046(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(6) . ?
C3 Fe1 2.038(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.416(6) . ?
C4 Fe1 2.048(4) . ?
C5 H5 0.9500 . ?
C5 Fe1 2.043(4) . ?
C6 C7 1.437(5) . ?
C6 C10 1.437(5) . ?
C6 Fe1 2.073(4) . ?
C6 P2 1.811(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.405(5) . ?
C7 Fe1 2.057(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.411(5) . ?
C8 Fe1 2.063(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.428(5) . ?
C9 Fe1 2.050(4) . ?
C10 H10 0.9500 . ?
C10 Fe1 2.040(4) . ?
C11 C12 1.414(5) . ?
C11 C16 1.411(5) . ?
C11 P1 1.838(4) . ?
C12 C13 1.394(5) . ?
C12 C17 1.508(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(6) . ?
C14 C15 1.405(6) . ?
C14 C18 1.491(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(5) . ?
C16 C19 1.507(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.413(6) . ?
C20 C25 1.423(6) . ?
C20 P1 1.849(4) . ?
C21 C22 1.389(7) . ?
C21 C26 1.522(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.361(7) . ?
C23 C24 1.385(7) . ?
C23 C27 1.513(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(6) . ?
C25 C28 1.512(6) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.415(5) . ?
C29 C34 1.418(5) . ?
C29 P2 1.843(4) . ?
C30 C31 1.391(6) . ?
C30 C35 1.496(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.380(6) . ?
C32 C33 1.386(6) . ?
C32 C36 1.503(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.402(6) . ?
C34 C37 1.500(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.417(6) . ?
C38 C43 1.425(5) . ?
C38 P2 1.845(4) . ?
C39 C40 1.389(6) . ?
C39 C44 1.509(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.387(6) . ?
C41 C42 1.389(6) . ?
C41 C45 1.509(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(6) . ?
C43 C46 1.508(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
Br1 Cu1 2.3954(7) . ?
Br1 Cu2 2.4454(7) 3_656 ?
Br2 Cu1 2.4248(7) 3_656 ?
Br2 Cu2 2.3915(7) . ?
Cu1 Br2 2.4248(7) 3_656 ?
Cu1 Cu2 2.9302(8) 3_656 ?
Cu1 P1 2.2084(11) . ?
Cu2 Br1 2.4453(7) 3_656 ?
Cu2 Cu1 2.9302(8) 3_656 ?
Cu2 P2 2.2050(10) . ?

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
C2 C1 Fe1 68.4(2) . . ?
C2 C1 P1 130.8(3) . . ?
C5 C1 C2 106.6(3) . . ?
C5 C1 Fe1 68.3(2) . . ?
C5 C1 P1 122.6(3) . . ?
P1 C1 Fe1 129.6(2) . . ?
C1 C2 H2 125.7 . . ?
C1 C2 Fe1 70.8(2) . . ?
C3 C2 C1 108.6(3) . . ?
C3 C2 H2 125.7 . . ?
C3 C2 Fe1 69.5(2) . . ?
Fe1 C2 H2 125.7 . . ?
C2 C3 H3 126.0 . . ?
C2 C3 C4 108.1(4) . . ?
C2 C3 Fe1 70.0(2) . . ?
C4 C3 H3 126.0 . . ?
C4 C3 Fe1 70.1(2) . . ?
Fe1 C3 H3 125.5 . . ?
C3 C4 H4 125.7 . . ?
C3 C4 C5 108.5(3) . . ?
C3 C4 Fe1 69.4(3) . . ?
C5 C4 H4 125.7 . . ?
C5 C4 Fe1 69.6(2) . . ?
Fe1 C4 H4 126.9 . . ?
C1 C5 H5 125.9 . . ?
C1 C5 Fe1 70.9(2) . . ?
C4 C5 C1 108.2(3) . . ?
C4 C5 H5 125.9 . . ?
C4 C5 Fe1 69.9(2) . . ?
Fe1 C5 H5 124.9 . . ?
C7 C6 C10 106.5(3) . . ?
C7 C6 Fe1 69.0(2) . . ?
C7 C6 P2 120.8(3) . . ?
C10 C6 Fe1 68.3(2) . . ?
C10 C6 P2 132.6(3) . . ?
P2 C6 Fe1 128.8(2) . . ?
C6 C7 H7 125.5 . . ?
C6 C7 Fe1 70.3(2) . . ?
C8 C7 C6 109.0(3) . . ?
C8 C7 H7 125.5 . . ?
C8 C7 Fe1 70.3(2) . . ?
Fe1 C7 H7 125.5 . . ?
C7 C8 H8 125.9 . . ?
C7 C8 C9 108.3(3) . . ?
C7 C8 Fe1 69.8(2) . . ?
C9 C8 H8 125.9 . . ?
C9 C8 Fe1 69.4(2) . . ?
Fe1 C8 H8 126.5 . . ?
C8 C9 H9 125.8 . . ?
C8 C9 C10 108.5(3) . . ?
C8 C9 Fe1 70.5(2) . . ?
C10 C9 H9 125.8 . . ?
C10 C9 Fe1 69.2(2) . . ?
Fe1 C9 H9 126.2 . . ?
C6 C10 H10 126.1 . . ?
C6 C10 Fe1 70.8(2) . . ?
C9 C10 C6 107.7(3) . . ?
C9 C10 H10 126.1 . . ?
C9 C10 Fe1 69.9(2) . . ?
Fe1 C10 H10 124.8 . . ?
C12 C11 P1 122.3(3) . . ?
C16 C11 C12 118.5(3) . . ?
C16 C11 P1 119.1(3) . . ?
C11 C12 C17 123.8(3) . . ?
C13 C12 C11 119.5(4) . . ?
C13 C12 C17 116.6(3) . . ?
C12 C13 H13 118.5 . . ?
C14 C13 C12 123.0(4) . . ?
C14 C13 H13 118.5 . . ?
C13 C14 C15 116.7(4) . . ?
C13 C14 C18 121.9(4) . . ?
C15 C14 C18 121.3(4) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 C14 122.7(4) . . ?
C16 C15 H15 118.6 . . ?
C11 C16 C19 123.7(3) . . ?
C15 C16 C11 119.4(3) . . ?
C15 C16 C19 116.8(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 117.9(4) . . ?
C21 C20 P1 126.3(3) . . ?
C25 C20 P1 114.9(3) . . ?
C20 C21 C26 125.0(4) . . ?
C22 C21 C20 119.2(4) . . ?
C22 C21 C26 115.8(4) . . ?
C21 C22 H22 118.3 . . ?
C23 C22 C21 123.4(4) . . ?
C23 C22 H22 118.3 . . ?
C22 C23 C24 117.5(4) . . ?
C22 C23 C27 122.3(5) . . ?
C24 C23 C27 120.2(5) . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.4(5) . . ?
C25 C24 H24 118.8 . . ?
C20 C25 C28 122.6(4) . . ?
C24 C25 C20 119.4(4) . . ?
C24 C25 C28 118.0(4) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 119.7(3) . . ?
C30 C29 P2 122.1(3) . . ?
C34 C29 P2 118.2(3) . . ?
C29 C30 C35 125.4(4) . . ?
C31 C30 C29 118.6(4) . . ?
C31 C30 C35 116.0(3) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 C30 123.1(4) . . ?
C32 C31 H31 118.5 . . ?
C31 C32 C33 117.6(4) . . ?
C31 C32 C36 121.5(4) . . ?
C33 C32 C36 120.9(4) . . ?
C32 C33 H33 118.6 . . ?
C32 C33 C34 122.7(4) . . ?
C34 C33 H33 118.6 . . ?
C29 C34 C37 124.6(4) . . ?
C33 C34 C29 118.2(4) . . ?
C33 C34 C37 117.0(4) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C43 118.0(4) . . ?
C39 C38 P2 126.6(3) . . ?
C43 C38 P2 115.5(3) . . ?
C38 C39 C44 124.5(4) . . ?
C40 C39 C38 119.2(4) . . ?
C40 C39 C44 116.3(4) . . ?
C39 C40 H40 118.3 . . ?
C41 C40 C39 123.4(4) . . ?
C41 C40 H40 118.3 . . ?
C40 C41 C42 116.6(4) . . ?
C40 C41 C45 121.6(4) . . ?
C42 C41 C45 121.7(4) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 C41 123.0(4) . . ?
C43 C42 H42 118.5 . . ?
C38 C43 C46 122.9(4) . . ?
C42 C43 C38 119.7(4) . . ?
C42 C43 C46 117.4(4) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Cu1 Br1 Cu2 74.50(2) . 3_656 ?
Cu2 Br2 Cu1 74.94(2) . 3_656 ?
Br1 Cu1 Br2 102.29(2) . 3_656 ?
Br1 Cu1 Cu2 53.530(18) . 3_656 ?
Br2 Cu1 Cu2 52.012(18) 3_656 3_656 ?
P1 Cu1 Br1 131.98(4) . . ?
P1 Cu1 Br2 124.89(4) . 3_656 ?
P1 Cu1 Cu2 156.53(4) . 3_656 ?
Br1 Cu2 Cu1 51.975(18) 3_656 3_656 ?
Br2 Cu2 Br1 101.80(2) . 3_656 ?
Br2 Cu2 Cu1 53.045(18) . 3_656 ?
P2 Cu2 Br1 127.48(4) . 3_656 ?
P2 Cu2 Br2 130.36(4) . . ?
P2 Cu2 Cu1 159.61(4) . 3_656 ?
C2 Fe1 C1 40.79(15) . . ?
C2 Fe1 C4 67.99(16) . . ?
C2 Fe1 C6 140.69(16) . . ?
C2 Fe1 C7 177.72(15) . . ?
C2 Fe1 C8 137.88(15) . . ?
C2 Fe1 C9 110.94(16) . . ?
C3 Fe1 C1 68.46(16) . . ?
C3 Fe1 C2 40.50(16) . . ?
C3 Fe1 C4 40.51(18) . . ?
C3 Fe1 C5 68.54(18) . . ?
C3 Fe1 C6 112.01(16) . . ?
C3 Fe1 C7 141.77(16) . . ?
C3 Fe1 C8 177.31(17) . . ?
C3 Fe1 C9 137.23(18) . . ?
C3 Fe1 C10 109.84(18) . . ?
C4 Fe1 C1 68.12(16) . . ?
C4 Fe1 C6 110.95(16) . . ?
C4 Fe1 C7 113.65(16) . . ?
C4 Fe1 C8 142.16(17) . . ?
C4 Fe1 C9 177.46(17) . . ?
C5 Fe1 C1 40.80(14) . . ?
C5 Fe1 C2 68.58(16) . . ?
C5 Fe1 C4 40.51(16) . . ?
C5 Fe1 C6 137.46(14) . . ?
C5 Fe1 C7 111.50(15) . . ?
C5 Fe1 C8 113.38(16) . . ?
C5 Fe1 C9 141.62(15) . . ?
C6 Fe1 C1 178.11(15) . . ?
C7 Fe1 C1 137.85(15) . . ?
C7 Fe1 C6 40.73(14) . . ?
C7 Fe1 C8 39.87(15) . . ?
C8 Fe1 C1 111.61(15) . . ?
C8 Fe1 C6 68.01(15) . . ?
C9 Fe1 C1 112.70(15) . . ?
C9 Fe1 C6 68.29(15) . . ?
C9 Fe1 C7 67.50(15) . . ?
C9 Fe1 C8 40.11(15) . . ?
C10 Fe1 C1 140.89(15) . . ?
C10 Fe1 C2 111.61(17) . . ?
C10 Fe1 C4 137.01(17) . . ?
C10 Fe1 C5 177.45(15) . . ?
C10 Fe1 C6 40.89(14) . . ?
C10 Fe1 C7 68.42(15) . . ?
C10 Fe1 C8 68.30(15) . . ?
C10 Fe1 C9 40.89(15) . . ?
C1 P1 C11 102.53(17) . . ?
C1 P1 C20 110.46(19) . . ?
C1 P1 Cu1 110.17(13) . . ?
C11 P1 C20 108.79(17) . . ?
C11 P1 Cu1 121.46(13) . . ?
C20 P1 Cu1 103.36(13) . . ?
C6 P2 C29 104.11(16) . . ?
C6 P2 C38 110.48(18) . . ?
C6 P2 Cu2 107.93(12) . . ?
C29 P2 C38 103.99(17) . . ?
C29 P2 Cu2 119.23(12) . . ?
C38 P2 Cu2 110.79(12) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 -0.474 0.750 617.6 146.2 ?
2 -0.250 -0.135 0.250 617.6 146.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
