# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_p17382
_database_code_depnum_ccdc_archive 'CCDC 1847509'
loop_
_audit_author_name
_audit_author_address
'Marcus Drover'
;The University of Windsor
Canada
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-01-20 downloaded from the CCDC.
;
_audit_creation_date             2018-05-20
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        'Compound 5'
_chemical_formula_moiety         'C20 H32 Cl2 Fe P4'
_chemical_formula_sum            'C20 H32 Cl2 Fe P4'
_chemical_formula_weight         523.08
_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'
Cl Cl 0.1484 0.1585 '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                   8.9554(5)
_cell_length_b                   11.4309(6)
_cell_length_c                   12.4135(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.928(2)
_cell_angle_gamma                90
_cell_volume                     1186.92(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      39.047
_cell_measurement_theta_min      3.018
_shelx_estimated_absorpt_T_max   0.876
_shelx_estimated_absorpt_T_min   0.727
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0713 before and 0.0492 after correction.
The Ratio of minimum to maximum transmission is 0.9196.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            74151
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         39.891
_diffrn_reflns_theta_min         2.502
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Apex Duo II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5534
_reflns_number_total             7170
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         7170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.044
_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)+(0.0265P)²+0.5424P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0708
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C7(H7), C9(H9)
2.c X=CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C8(H8A,H8B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.500000 0.500000 0.500000 0.00824(4) Uani 1 2 d S T P . .
Cl02 Cl 0.37568(3) 0.41289(2) 0.61661(2) 0.01325(4) Uani 1 1 d . . . . .
P1 P 0.28676(3) 0.44307(2) 0.35128(2) 0.01084(5) Uani 1 1 d . . . . .
P2 P 0.60525(3) 0.32605(2) 0.48283(2) 0.01076(5) Uani 1 1 d . . . . .
C1 C -0.03124(14) 0.52061(11) 0.27053(11) 0.0225(2) Uani 1 1 d . . . . .
H1A H -0.020361 0.539015 0.199068 0.027 Uiso 1 1 calc R . . . .
H1B H -0.129779 0.534588 0.280953 0.027 Uiso 1 1 calc R . . . .
C2 C 0.09121(12) 0.47538(9) 0.35581(9) 0.01579(17) Uani 1 1 d . . . . .
H2 H 0.074728 0.458406 0.425650 0.019 Uiso 1 1 calc R . . . .
C3 C 0.24758(15) 0.42675(12) 0.11688(10) 0.0234(2) Uani 1 1 d . . . . .
H3A H 0.242578 0.344052 0.122409 0.028 Uiso 1 1 calc R . . . .
H3B H 0.238531 0.462093 0.045553 0.028 Uiso 1 1 calc R . . . .
C4 C 0.26718(13) 0.49281(10) 0.20867(9) 0.01657(18) Uani 1 1 d . . . . .
H4 H 0.271374 0.574944 0.198424 0.020 Uiso 1 1 calc R . . . .
C5 C 0.29064(12) 0.28239(9) 0.34482(9) 0.01534(17) Uani 1 1 d . . . . .
H5A H 0.257800 0.248245 0.406228 0.018 Uiso 1 1 calc R . . . .
H5B H 0.215902 0.254610 0.269262 0.018 Uiso 1 1 calc R . . . .
C6 C 0.46135(12) 0.24536(9) 0.36149(9) 0.01519(17) Uani 1 1 d . . . . .
H6A H 0.483157 0.261312 0.290109 0.018 Uiso 1 1 calc R . . . .
H6B H 0.473725 0.160279 0.377032 0.018 Uiso 1 1 calc R . . . .
C7 C 0.65876(13) 0.22835(9) 0.60539(9) 0.01641(18) Uani 1 1 d . . . . .
H7 H 0.741120 0.253682 0.673867 0.020 Uiso 1 1 calc R . . . .
C8 C 0.59447(15) 0.12542(10) 0.60881(11) 0.0213(2) Uani 1 1 d . . . . .
H8A H 0.511677 0.096293 0.542475 0.026 Uiso 1 1 calc R . . . .
H8B H 0.630901 0.080318 0.677600 0.026 Uiso 1 1 calc R . . . .
C9 C 0.78203(13) 0.31902(10) 0.44394(10) 0.01672(18) Uani 1 1 d . . . . .
H9 H 0.789539 0.374472 0.389101 0.020 Uiso 1 1 calc R . . . .
C10 C 0.90123(15) 0.24408(11) 0.48469(13) 0.0262(2) Uani 1 1 d . . . . .
H10A H 0.899092 0.186979 0.539727 0.031 Uiso 1 1 calc R . . . .
H10B H 0.989141 0.247268 0.458977 0.031 Uiso 1 1 calc R . . . .


_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
Fe1 Cl02 2.3404(2) . ?
Fe1 Cl02 2.3404(2) 3_666 ?
Fe1 P1 2.2271(3) . ?
Fe1 P1 2.2271(3) 3_666 ?
Fe1 P2 2.2429(3) 3_666 ?
Fe1 P2 2.2429(3) . ?
P1 C2 1.8102(11) . ?
P1 C4 1.8072(11) . ?
P1 C5 1.8393(10) . ?
P2 C6 1.8422(10) . ?
P2 C7 1.8086(11) . ?
P2 C9 1.8144(11) . ?
C1 H1A 0.9500 . ?
C1 H1B 0.9500 . ?
C1 C2 1.3271(16) . ?
C2 H2 0.9500 . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C3 C4 1.3253(16) . ?
C4 H4 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5274(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 0.9500 . ?
C7 C8 1.3171(16) . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.3204(16) . ?
C10 H10A 0.9500 . ?
C10 H10B 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
Cl02 Fe1 Cl02 180.0 3_666 . ?
P1 Fe1 Cl02 93.905(10) . 3_666 ?
P1 Fe1 Cl02 86.095(10) . . ?
P1 Fe1 Cl02 93.905(10) 3_666 . ?
P1 Fe1 Cl02 86.094(10) 3_666 3_666 ?
P1 Fe1 P1 180.0 . 3_666 ?
P1 Fe1 P2 94.174(10) . 3_666 ?
P1 Fe1 P2 85.826(10) 3_666 3_666 ?
P1 Fe1 P2 94.174(10) 3_666 . ?
P1 Fe1 P2 85.826(9) . . ?
P2 Fe1 Cl02 90.546(9) 3_666 . ?
P2 Fe1 Cl02 89.453(9) 3_666 3_666 ?
P2 Fe1 Cl02 90.546(9) . 3_666 ?
P2 Fe1 Cl02 89.455(9) . . ?
P2 Fe1 P2 180.0 3_666 . ?
C2 P1 Fe1 117.85(4) . . ?
C2 P1 C5 103.81(5) . . ?
C4 P1 Fe1 118.33(4) . . ?
C4 P1 C2 102.11(5) . . ?
C4 P1 C5 105.56(5) . . ?
C5 P1 Fe1 107.70(3) . . ?
C6 P2 Fe1 109.06(3) . . ?
C7 P2 Fe1 117.49(4) . . ?
C7 P2 C6 106.04(5) . . ?
C7 P2 C9 101.67(5) . . ?
C9 P2 Fe1 120.05(4) . . ?
C9 P2 C6 100.50(5) . . ?
H1A C1 H1B 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C2 C1 H1B 120.0 . . ?
P1 C2 H2 117.0 . . ?
C1 C2 P1 125.99(9) . . ?
C1 C2 H2 117.0 . . ?
H3A C3 H3B 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C4 C3 H3B 120.0 . . ?
P1 C4 H4 116.6 . . ?
C3 C4 P1 126.84(10) . . ?
C3 C4 H4 116.6 . . ?
P1 C5 H5A 110.2 . . ?
P1 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 P1 107.72(7) . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
P2 C6 H6A 109.6 . . ?
P2 C6 H6B 109.6 . . ?
C5 C6 P2 110.24(7) . . ?
C5 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
P2 C7 H7 116.9 . . ?
C8 C7 P2 126.24(9) . . ?
C8 C7 H7 116.9 . . ?
C7 C8 H8A 120.0 . . ?
C7 C8 H8B 120.0 . . ?
H8A C8 H8B 120.0 . . ?
P2 C9 H9 116.9 . . ?
C10 C9 P2 126.14(10) . . ?
C10 C9 H9 116.9 . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 H10B 120.0 . . ?
H10A C10 H10B 120.0 . . ?

_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_final22
_database_code_depnum_ccdc_archive 'CCDC 2117684'
loop_
_audit_author_name
_audit_author_address
'Marcus Drover'
;The University of Windsor
Canada
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-01-20 downloaded from the CCDC.
;
_audit_creation_date             2021-10-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H57 B2 Cl Fe P2'
_chemical_formula_sum            'C38 H57 B2 Cl Fe P2'
_chemical_formula_weight         688.69
_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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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/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                   12.5361(8)
_cell_length_b                   11.7955(7)
_cell_length_c                   30.901(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.299(2)
_cell_angle_gamma                90
_cell_volume                     4568.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    170.0
_cell_measurement_theta_max      53.42
_cell_measurement_theta_min      2.86
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.987
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5391
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0955 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.7182.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.001
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0641
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            53151
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        53.604
_diffrn_reflns_theta_max         53.604
_diffrn_reflns_theta_min         2.861
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4398
_reflns_number_total             5334
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       0.00070(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0654
_refine_ls_restrained_S_all      1.036
_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)+(0.0556P)²+17.0297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1599
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C21(H21), C28(H28), C30(H30)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_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
Fe1 Fe 0.60898(6) 0.79490(7) 0.82779(3) 0.0333(3) Uani 1 1 d . . . . .
Cl1 Cl 0.46208(10) 0.69895(12) 0.79638(5) 0.0451(4) Uani 1 1 d . . . . .
P1 P 0.69661(11) 0.63558(12) 0.82437(5) 0.0368(4) Uani 1 1 d . . . . .
P2 P 0.66817(11) 0.82205(12) 0.76212(4) 0.0345(4) Uani 1 1 d . . . . .
C1 C 0.6911(5) 0.5878(5) 0.76790(19) 0.0580(18) Uani 1 1 d . . . . .
H1A H 0.744055 0.526797 0.763592 0.070 Uiso 1 1 calc R U . . .
H1B H 0.619319 0.557282 0.760684 0.070 Uiso 1 1 calc R U . . .
C2 C 0.7149(6) 0.6860(5) 0.7392(2) 0.0572(18) Uani 1 1 d . . . . .
H2A H 0.679746 0.673905 0.710536 0.069 Uiso 1 1 calc R U . . .
H2B H 0.792772 0.690201 0.734893 0.069 Uiso 1 1 calc R U . . .
C3 C 0.5036(5) 0.9096(5) 0.85660(19) 0.0455(15) Uani 1 1 d . . . . .
C4 C 0.5949(5) 0.9680(4) 0.84542(18) 0.0422(15) Uani 1 1 d . . . . .
C5 C 0.6846(5) 0.9143(5) 0.86752(18) 0.0469(16) Uani 1 1 d . . . . .
C6 C 0.6428(4) 0.8259(5) 0.89315(18) 0.0414(15) Uani 1 1 d . . . . .
C7 C 0.5308(5) 0.8213(5) 0.88600(18) 0.0444(15) Uani 1 1 d . . . . .
C8 C 0.4564(5) 0.7412(6) 0.9077(2) 0.0590(18) Uani 1 1 d . . . . .
H8A H 0.412603 0.701812 0.885742 0.088 Uiso 1 1 calc R U . . .
H8B H 0.410024 0.783708 0.926995 0.088 Uiso 1 1 calc R U . . .
H8C H 0.497794 0.685524 0.924600 0.088 Uiso 1 1 calc R U . . .
C9 C 0.3898(5) 0.9388(6) 0.8422(2) 0.0638(19) Uani 1 1 d . . . . .
H9A H 0.390699 0.977127 0.814060 0.096 Uiso 1 1 calc R U . . .
H9B H 0.357840 0.988987 0.863598 0.096 Uiso 1 1 calc R U . . .
H9C H 0.347643 0.869051 0.839650 0.096 Uiso 1 1 calc R U . . .
C10 C 0.5991(6) 1.0761(5) 0.8189(2) 0.071(2) Uani 1 1 d . . . . .
H10A H 0.671724 1.087494 0.808699 0.107 Uiso 1 1 calc R U . . .
H10B H 0.578725 1.140602 0.836972 0.107 Uiso 1 1 calc R U . . .
H10C H 0.549546 1.070121 0.794062 0.107 Uiso 1 1 calc R U . . .
C11 C 0.7989(5) 0.9543(6) 0.8692(2) 0.0612(19) Uani 1 1 d . . . . .
H11A H 0.846738 0.888589 0.870060 0.092 Uiso 1 1 calc R U . . .
H11B H 0.811162 1.000384 0.895283 0.092 Uiso 1 1 calc R U . . .
H11C H 0.813134 0.999987 0.843518 0.092 Uiso 1 1 calc R U . . .
C12 C 0.7044(5) 0.7619(6) 0.92740(19) 0.0618(18) Uani 1 1 d . . . . .
H12A H 0.675502 0.685012 0.929751 0.093 Uiso 1 1 calc R U . . .
H12B H 0.698203 0.800964 0.955225 0.093 Uiso 1 1 calc R U . . .
H12C H 0.779610 0.757985 0.919602 0.093 Uiso 1 1 calc R U . . .
C13 C 0.8407(4) 0.6285(5) 0.8372(2) 0.0444(15) Uani 1 1 d . . . . .
H13A H 0.877188 0.688690 0.820830 0.053 Uiso 1 1 calc R U . . .
H13B H 0.852014 0.644814 0.868424 0.053 Uiso 1 1 calc R U . . .
C14 C 0.8930(4) 0.5149(5) 0.8271(2) 0.0483(16) Uani 1 1 d . . . . .
H14A H 0.959992 0.510205 0.844557 0.058 Uiso 1 1 calc R U . . .
H14B H 0.913416 0.516810 0.796295 0.058 Uiso 1 1 calc R U . . .
C15 C 0.6524(4) 0.5102(4) 0.8543(2) 0.0442(15) Uani 1 1 d . . . . .
H15A H 0.664782 0.523926 0.885578 0.053 Uiso 1 1 calc R U . . .
H15B H 0.574606 0.501009 0.849294 0.053 Uiso 1 1 calc R U . . .
C16 C 0.7076(4) 0.3995(5) 0.8421(2) 0.0479(16) Uani 1 1 d . . . . .
H16A H 0.671913 0.370430 0.815447 0.058 Uiso 1 1 calc R U . . .
H16B H 0.694111 0.343932 0.865364 0.058 Uiso 1 1 calc R U . . .
C17 C 0.8944(4) 0.2869(5) 0.83140(19) 0.0411(15) Uani 1 1 d . . . . .
C18 C 0.9474(4) 0.2485(5) 0.8686(2) 0.0444(15) Uani 1 1 d . . . . .
C19 C 1.0112(5) 0.1514(5) 0.8675(2) 0.0531(17) Uani 1 1 d . . . . .
H19 H 1.047047 0.126279 0.893180 0.064 Uiso 1 1 calc R U . . .
C20 C 1.0224(5) 0.0924(5) 0.8300(3) 0.0538(18) Uani 1 1 d . . . . .
C21 C 0.9712(5) 0.1302(5) 0.7935(2) 0.0562(18) Uani 1 1 d . . . . .
H21 H 0.980298 0.089685 0.767257 0.067 Uiso 1 1 calc R U . . .
C22 C 0.9060(5) 0.2256(5) 0.7929(2) 0.0524(17) Uani 1 1 d . . . . .
C23 C 0.8477(7) 0.2606(7) 0.7522(2) 0.084(2) Uani 1 1 d . . . . .
H23A H 0.778484 0.222119 0.750455 0.126 Uiso 1 1 calc R U . . .
H23B H 0.889956 0.239842 0.727143 0.126 Uiso 1 1 calc R U . . .
H23C H 0.836580 0.342875 0.752472 0.126 Uiso 1 1 calc R U . . .
C24 C 0.9367(6) 0.3134(5) 0.9107(2) 0.0636(19) Uani 1 1 d . . . . .
H24A H 0.996789 0.366012 0.914288 0.095 Uiso 1 1 calc R U . . .
H24B H 0.936806 0.259958 0.934983 0.095 Uiso 1 1 calc R U . . .
H24C H 0.869666 0.356141 0.910022 0.095 Uiso 1 1 calc R U . . .
C25 C 1.0924(5) -0.0148(6) 0.8292(3) 0.082(2) Uani 1 1 d . . . . .
H25A H 1.152884 -0.002174 0.810250 0.123 Uiso 1 1 calc R U . . .
H25B H 1.049965 -0.078913 0.818340 0.123 Uiso 1 1 calc R U . . .
H25C H 1.119044 -0.031543 0.858602 0.123 Uiso 1 1 calc R U . . .
C26 C 0.7707(4) 0.9285(5) 0.61972(18) 0.0400(14) Uani 1 1 d . . . . .
C27 C 0.7629(4) 0.8375(5) 0.58995(19) 0.0466(16) Uani 1 1 d . . . . .
C28 C 0.7922(5) 0.8521(6) 0.5470(2) 0.0552(17) Uani 1 1 d . . . . .
H28 H 0.787816 0.789680 0.527648 0.066 Uiso 1 1 calc R U . . .
C29 C 0.8273(5) 0.9556(6) 0.5323(2) 0.0551(17) Uani 1 1 d . . . . .
C30 C 0.8341(5) 1.0446(6) 0.5604(2) 0.0530(17) Uani 1 1 d . . . . .
H30 H 0.856512 1.116492 0.550162 0.064 Uiso 1 1 calc R U . . .
C31 C 0.8087(4) 1.0324(5) 0.60383(19) 0.0450(15) Uani 1 1 d . . . . .
C32 C 0.7238(5) 0.7234(5) 0.6042(2) 0.0574(17) Uani 1 1 d . . . . .
H32A H 0.765272 0.698599 0.629735 0.086 Uiso 1 1 calc R U . . .
H32B H 0.732429 0.668509 0.580721 0.086 Uiso 1 1 calc R U . . .
H32C H 0.648257 0.728678 0.611398 0.086 Uiso 1 1 calc R U . . .
C33 C 0.8597(6) 0.9701(7) 0.48557(19) 0.082(2) Uani 1 1 d . . . . .
H33A H 0.889596 0.898806 0.474966 0.123 Uiso 1 1 calc R U . . .
H33B H 0.913479 1.030152 0.483819 0.123 Uiso 1 1 calc R U . . .
H33C H 0.797013 0.990748 0.467761 0.123 Uiso 1 1 calc R U . . .
C34 C 0.8182(5) 1.1340(5) 0.6340(2) 0.0588(18) Uani 1 1 d . . . . .
H34A H 0.766968 1.126157 0.657351 0.088 Uiso 1 1 calc R U . . .
H34B H 0.802864 1.203648 0.617741 0.088 Uiso 1 1 calc R U . . .
H34C H 0.890692 1.137670 0.646459 0.088 Uiso 1 1 calc R U . . .
C35 C 0.6167(4) 0.9055(5) 0.67726(18) 0.0460(15) Uani 1 1 d . . . . .
H35A H 0.585974 0.980312 0.669580 0.055 Uiso 1 1 calc R U . . .
H35B H 0.585706 0.850266 0.656374 0.055 Uiso 1 1 calc R U . . .
C36 C 0.5741(4) 0.8745(5) 0.72140(18) 0.0477(16) Uani 1 1 d . . . . .
H36A H 0.518093 0.816245 0.717010 0.057 Uiso 1 1 calc R U . . .
H36B H 0.539097 0.942613 0.733296 0.057 Uiso 1 1 calc R U . . .
C37 C 0.8223(5) 0.9095(5) 0.70539(17) 0.0484(16) Uani 1 1 d . . . . .
H37A H 0.865573 0.840023 0.701885 0.058 Uiso 1 1 calc R U . . .
H37B H 0.870482 0.975002 0.701564 0.058 Uiso 1 1 calc R U . . .
C38 C 0.7832(5) 0.9119(5) 0.75190(17) 0.0479(16) Uani 1 1 d . . . . .
H38A H 0.764708 0.991072 0.759326 0.057 Uiso 1 1 calc R U . . .
H38B H 0.842676 0.888294 0.771517 0.057 Uiso 1 1 calc R U . . .
B1 B 0.8291(5) 0.4008(6) 0.8344(2) 0.0436(17) Uani 1 1 d . . . . .
B2 B 0.7371(5) 0.9123(5) 0.6682(2) 0.0366(16) 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
Fe1 Cl1 2.3523(16) . ?
Fe1 P1 2.1806(16) . ?
Fe1 P2 2.1997(16) . ?
Fe1 C3 2.103(6) . ?
Fe1 C4 2.122(5) . ?
Fe1 C5 2.082(6) . ?
Fe1 C6 2.087(6) . ?
Fe1 C7 2.091(5) . ?
P1 C1 1.833(6) . ?
P1 C13 1.843(5) . ?
P1 C15 1.836(5) . ?
P2 C2 1.854(6) . ?
P2 C36 1.814(6) . ?
P2 C38 1.823(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.493(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.385(8) . ?
C3 C7 1.419(8) . ?
C3 C9 1.525(8) . ?
C4 C5 1.448(8) . ?
C4 C10 1.517(8) . ?
C5 C6 1.417(8) . ?
C5 C11 1.509(8) . ?
C6 C7 1.417(8) . ?
C6 C12 1.499(8) . ?
C7 C8 1.497(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.527(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 B1 1.586(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.528(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 B1 1.547(9) . ?
C17 C18 1.389(8) . ?
C17 C22 1.401(8) . ?
C17 B1 1.578(9) . ?
C18 C19 1.398(8) . ?
C18 C24 1.519(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.362(9) . ?
C20 C21 1.361(9) . ?
C20 C25 1.540(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.391(9) . ?
C22 C23 1.498(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.416(8) . ?
C26 C31 1.408(8) . ?
C26 B2 1.576(8) . ?
C27 C28 1.395(8) . ?
C27 C32 1.501(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(9) . ?
C29 C30 1.365(9) . ?
C29 C33 1.517(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(8) . ?
C31 C34 1.522(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.520(8) . ?
C35 B2 1.543(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.529(7) . ?
C37 B2 1.552(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 Cl1 87.47(6) . . ?
P1 Fe1 P2 84.26(6) . . ?
P2 Fe1 Cl1 88.10(6) . . ?
C3 Fe1 Cl1 89.49(17) . . ?
C3 Fe1 P1 153.79(18) . . ?
C3 Fe1 P2 121.67(17) . . ?
C3 Fe1 C4 38.3(2) . . ?
C4 Fe1 Cl1 120.00(17) . . ?
C4 Fe1 P1 152.47(18) . . ?
C4 Fe1 P2 97.39(16) . . ?
C5 Fe1 Cl1 155.54(18) . . ?
C5 Fe1 P1 112.86(18) . . ?
C5 Fe1 P2 106.68(16) . . ?
C5 Fe1 C3 66.2(2) . . ?
C5 Fe1 C4 40.3(2) . . ?
C5 Fe1 C6 39.7(2) . . ?
C5 Fe1 C7 66.9(2) . . ?
C6 Fe1 Cl1 128.58(17) . . ?
C6 Fe1 P1 96.11(15) . . ?
C6 Fe1 P2 143.32(17) . . ?
C6 Fe1 C3 66.0(2) . . ?
C6 Fe1 C4 66.4(2) . . ?
C6 Fe1 C7 39.7(2) . . ?
C7 Fe1 Cl1 92.79(17) . . ?
C7 Fe1 P1 114.60(17) . . ?
C7 Fe1 P2 161.14(17) . . ?
C7 Fe1 C3 39.6(2) . . ?
C7 Fe1 C4 66.0(2) . . ?
C1 P1 Fe1 107.6(2) . . ?
C1 P1 C13 101.9(3) . . ?
C1 P1 C15 103.1(3) . . ?
C13 P1 Fe1 121.41(19) . . ?
C15 P1 Fe1 120.78(18) . . ?
C15 P1 C13 99.2(3) . . ?
C2 P2 Fe1 110.0(2) . . ?
C36 P2 Fe1 117.52(19) . . ?
C36 P2 C2 103.6(3) . . ?
C36 P2 C38 100.7(3) . . ?
C38 P2 Fe1 121.95(18) . . ?
C38 P2 C2 100.3(3) . . ?
P1 C1 H1A 109.9 . . ?
P1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 P1 108.9(4) . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
P2 C2 H2A 109.2 . . ?
P2 C2 H2B 109.2 . . ?
C1 C2 P2 112.0(4) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 Fe1 71.6(3) . . ?
C4 C3 C7 109.7(5) . . ?
C4 C3 C9 126.0(6) . . ?
C7 C3 Fe1 69.8(3) . . ?
C7 C3 C9 124.2(6) . . ?
C9 C3 Fe1 127.9(4) . . ?
C3 C4 Fe1 70.1(3) . . ?
C3 C4 C5 107.5(5) . . ?
C3 C4 C10 126.2(6) . . ?
C5 C4 Fe1 68.4(3) . . ?
C5 C4 C10 125.9(6) . . ?
C10 C4 Fe1 131.8(4) . . ?
C4 C5 Fe1 71.3(3) . . ?
C4 C5 C11 127.3(6) . . ?
C6 C5 Fe1 70.3(3) . . ?
C6 C5 C4 107.0(5) . . ?
C6 C5 C11 125.0(6) . . ?
C11 C5 Fe1 130.7(4) . . ?
C5 C6 Fe1 70.0(3) . . ?
C5 C6 C7 108.6(5) . . ?
C5 C6 C12 125.0(5) . . ?
C7 C6 Fe1 70.3(3) . . ?
C7 C6 C12 125.6(5) . . ?
C12 C6 Fe1 133.2(4) . . ?
C3 C7 Fe1 70.7(3) . . ?
C3 C7 C8 127.4(5) . . ?
C6 C7 Fe1 70.0(3) . . ?
C6 C7 C3 107.1(5) . . ?
C6 C7 C8 125.4(5) . . ?
C8 C7 Fe1 126.9(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
P1 C13 H13A 108.6 . . ?
P1 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C14 C13 P1 114.7(4) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C13 C14 H14A 107.4 . . ?
C13 C14 H14B 107.4 . . ?
C13 C14 B1 119.6(5) . . ?
H14A C14 H14B 106.9 . . ?
B1 C14 H14A 107.4 . . ?
B1 C14 H14B 107.4 . . ?
P1 C15 H15A 108.5 . . ?
P1 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C16 C15 P1 114.9(4) . . ?
C16 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C15 C16 H16A 107.6 . . ?
C15 C16 H16B 107.6 . . ?
C15 C16 B1 118.8(5) . . ?
H16A C16 H16B 107.0 . . ?
B1 C16 H16A 107.6 . . ?
B1 C16 H16B 107.6 . . ?
C18 C17 C22 118.5(5) . . ?
C18 C17 B1 117.9(5) . . ?
C22 C17 B1 123.5(5) . . ?
C17 C18 C19 120.7(6) . . ?
C17 C18 C24 119.6(5) . . ?
C19 C18 C24 119.7(6) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(6) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C25 120.2(7) . . ?
C21 C20 C19 118.8(6) . . ?
C21 C20 C25 121.0(7) . . ?
C20 C21 H21 118.6 . . ?
C20 C21 C22 122.8(6) . . ?
C22 C21 H21 118.6 . . ?
C17 C22 C23 120.8(6) . . ?
C21 C22 C17 118.6(6) . . ?
C21 C22 C23 120.6(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 B2 120.6(5) . . ?
C31 C26 C27 116.9(5) . . ?
C31 C26 B2 122.5(5) . . ?
C26 C27 C32 120.5(5) . . ?
C28 C27 C26 120.5(6) . . ?
C28 C27 C32 119.0(6) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 C27 121.2(6) . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C33 120.6(6) . . ?
C30 C29 C28 119.0(6) . . ?
C30 C29 C33 120.3(6) . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.5(6) . . ?
C31 C30 H30 119.3 . . ?
C26 C31 C34 119.6(5) . . ?
C30 C31 C26 120.8(6) . . ?
C30 C31 C34 119.5(6) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H35A C35 H35B 106.6 . . ?
C36 C35 H35A 106.7 . . ?
C36 C35 H35B 106.7 . . ?
C36 C35 B2 122.7(5) . . ?
B2 C35 H35A 106.7 . . ?
B2 C35 H35B 106.7 . . ?
P2 C36 H36A 107.8 . . ?
P2 C36 H36B 107.8 . . ?
C35 C36 P2 117.9(4) . . ?
C35 C36 H36A 107.8 . . ?
C35 C36 H36B 107.8 . . ?
H36A C36 H36B 107.2 . . ?
H37A C37 H37B 107.2 . . ?
C38 C37 H37A 107.9 . . ?
C38 C37 H37B 107.9 . . ?
C38 C37 B2 117.8(5) . . ?
B2 C37 H37A 107.9 . . ?
B2 C37 H37B 107.9 . . ?
P2 C38 H38A 108.5 . . ?
P2 C38 H38B 108.5 . . ?
C37 C38 P2 115.0(4) . . ?
C37 C38 H38A 108.5 . . ?
C37 C38 H38B 108.5 . . ?
H38A C38 H38B 107.5 . . ?
C16 B1 C14 122.2(5) . . ?
C16 B1 C17 121.0(5) . . ?
C17 B1 C14 116.7(5) . . ?
C35 B2 C26 117.6(5) . . ?
C35 B2 C37 121.6(5) . . ?
C37 B2 C26 120.8(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
Fe1 P1 C1 C2 45.7(5) . . . . ?
Fe1 P1 C13 C14 -171.6(4) . . . . ?
Fe1 P1 C15 C16 168.6(3) . . . . ?
Fe1 P2 C2 C1 6.3(6) . . . . ?
Fe1 P2 C36 C35 173.6(4) . . . . ?
Fe1 P2 C38 C37 172.5(3) . . . . ?
Fe1 C3 C4 C5 -58.3(4) . . . . ?
Fe1 C3 C4 C10 127.9(6) . . . . ?
Fe1 C3 C7 C6 60.8(4) . . . . ?
Fe1 C3 C7 C8 -122.2(6) . . . . ?
Fe1 C4 C5 C6 -61.6(4) . . . . ?
Fe1 C4 C5 C11 127.4(6) . . . . ?
Fe1 C5 C6 C7 -60.0(4) . . . . ?
Fe1 C5 C6 C12 129.4(6) . . . . ?
Fe1 C6 C7 C3 -61.3(4) . . . . ?
Fe1 C6 C7 C8 121.7(6) . . . . ?
P1 C1 C2 P2 -31.8(6) . . . . ?
P1 C13 C14 B1 -36.6(7) . . . . ?
P1 C15 C16 B1 41.2(7) . . . . ?
C1 P1 C13 C14 -52.2(5) . . . . ?
C1 P1 C15 C16 48.6(5) . . . . ?
C2 P2 C36 C35 -64.8(5) . . . . ?
C2 P2 C38 C37 50.9(5) . . . . ?
C3 C4 C5 Fe1 59.4(4) . . . . ?
C3 C4 C5 C6 -2.2(6) . . . . ?
C3 C4 C5 C11 -173.2(5) . . . . ?
C4 C3 C7 Fe1 -60.7(4) . . . . ?
C4 C3 C7 C6 0.1(6) . . . . ?
C4 C3 C7 C8 177.1(6) . . . . ?
C4 C5 C6 Fe1 62.3(4) . . . . ?
C4 C5 C6 C7 2.3(6) . . . . ?
C4 C5 C6 C12 -168.3(5) . . . . ?
C5 C6 C7 Fe1 59.8(4) . . . . ?
C5 C6 C7 C3 -1.5(6) . . . . ?
C5 C6 C7 C8 -178.6(5) . . . . ?
C7 C3 C4 Fe1 59.6(4) . . . . ?
C7 C3 C4 C5 1.3(6) . . . . ?
C7 C3 C4 C10 -172.5(5) . . . . ?
C9 C3 C4 Fe1 -124.0(6) . . . . ?
C9 C3 C4 C5 177.7(5) . . . . ?
C9 C3 C4 C10 3.9(9) . . . . ?
C9 C3 C7 Fe1 122.8(6) . . . . ?
C9 C3 C7 C6 -176.4(5) . . . . ?
C9 C3 C7 C8 0.6(10) . . . . ?
C10 C4 C5 Fe1 -126.8(6) . . . . ?
C10 C4 C5 C6 171.7(5) . . . . ?
C10 C4 C5 C11 0.6(9) . . . . ?
C11 C5 C6 Fe1 -126.5(6) . . . . ?
C11 C5 C6 C7 173.6(5) . . . . ?
C11 C5 C6 C12 3.0(9) . . . . ?
C12 C6 C7 Fe1 -129.7(6) . . . . ?
C12 C6 C7 C3 169.0(6) . . . . ?
C12 C6 C7 C8 -8.0(9) . . . . ?
C13 P1 C1 C2 -83.1(5) . . . . ?
C13 P1 C15 C16 -56.0(5) . . . . ?
C13 C14 B1 C16 13.4(9) . . . . ?
C13 C14 B1 C17 -169.2(5) . . . . ?
C15 P1 C1 C2 174.3(4) . . . . ?
C15 P1 C13 C14 53.4(5) . . . . ?
C15 C16 B1 C14 -15.6(9) . . . . ?
C15 C16 B1 C17 167.2(5) . . . . ?
C17 C18 C19 C20 -0.1(9) . . . . ?
C18 C17 C22 C21 -0.9(8) . . . . ?
C18 C17 C22 C23 177.9(6) . . . . ?
C18 C17 B1 C14 86.4(7) . . . . ?
C18 C17 B1 C16 -96.3(7) . . . . ?
C18 C19 C20 C21 0.5(9) . . . . ?
C18 C19 C20 C25 -179.7(5) . . . . ?
C19 C20 C21 C22 -1.2(9) . . . . ?
C20 C21 C22 C17 1.4(9) . . . . ?
C20 C21 C22 C23 -177.4(6) . . . . ?
C22 C17 C18 C19 0.3(8) . . . . ?
C22 C17 C18 C24 179.8(6) . . . . ?
C22 C17 B1 C14 -90.4(7) . . . . ?
C22 C17 B1 C16 86.9(8) . . . . ?
C24 C18 C19 C20 -179.6(6) . . . . ?
C25 C20 C21 C22 179.0(6) . . . . ?
C26 C27 C28 C29 -1.3(9) . . . . ?
C27 C26 C31 C30 1.9(8) . . . . ?
C27 C26 C31 C34 179.5(5) . . . . ?
C27 C26 B2 C35 -74.0(7) . . . . ?
C27 C26 B2 C37 109.0(6) . . . . ?
C27 C28 C29 C30 0.5(10) . . . . ?
C27 C28 C29 C33 179.5(6) . . . . ?
C28 C29 C30 C31 1.6(9) . . . . ?
C29 C30 C31 C26 -2.8(9) . . . . ?
C29 C30 C31 C34 179.6(6) . . . . ?
C31 C26 C27 C28 0.1(8) . . . . ?
C31 C26 C27 C32 179.6(5) . . . . ?
C31 C26 B2 C35 105.6(6) . . . . ?
C31 C26 B2 C37 -71.4(7) . . . . ?
C32 C27 C28 C29 179.2(6) . . . . ?
C33 C29 C30 C31 -177.5(6) . . . . ?
C36 P2 C2 C1 -120.2(5) . . . . ?
C36 P2 C38 C37 -55.3(5) . . . . ?
C36 C35 B2 C26 171.7(5) . . . . ?
C36 C35 B2 C37 -11.3(9) . . . . ?
C38 P2 C2 C1 136.0(5) . . . . ?
C38 P2 C36 C35 38.7(5) . . . . ?
C38 C37 B2 C26 170.7(5) . . . . ?
C38 C37 B2 C35 -6.2(8) . . . . ?
B1 C17 C18 C19 -176.7(5) . . . . ?
B1 C17 C18 C24 2.8(8) . . . . ?
B1 C17 C22 C21 175.8(5) . . . . ?
B1 C17 C22 C23 -5.3(9) . . . . ?
B2 C26 C27 C28 179.7(5) . . . . ?
B2 C26 C27 C32 -0.8(8) . . . . ?
B2 C26 C31 C30 -177.7(5) . . . . ?
B2 C26 C31 C34 -0.1(8) . . . . ?
B2 C35 C36 P2 -10.0(8) . . . . ?
B2 C37 C38 P2 42.6(7) . . . . ?

_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 -0.550 -0.390 0.000 617.8 143.3 ?
2 -0.267 -0.819 0.500 617.8 143.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_THETM01_final22             
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Due to poor crystal quality, we could only obtain
diffraction data up to 1.0 A for this compound (Cu Ka).
;
####################################################################### 
# 
# 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_nix2
_database_code_depnum_ccdc_archive 'CCDC 2117683'
loop_
_audit_author_name
_audit_author_address
'Marcus Drover'
;The University of Windsor
Canada
;
_audit_update_record             
;
2021-10-22 deposited with the CCDC.	2022-01-20 downloaded from the CCDC.
;
_audit_creation_date             2021-02-23
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        FeCp*(dvpe)Cl
_chemical_formula_moiety         '4(C20 H31 Cl Fe P2)'
_chemical_formula_sum            'C80 H124 Cl4 Fe4 P8'
_chemical_formula_weight         1698.74
_chemical_absolute_configuration ?
_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'
Cl Cl 0.3639 0.7018 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   16.0479(7)
_cell_length_b                   28.4512(13)
_cell_length_c                   18.5315(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8461.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      42.132
_cell_measurement_theta_min      4.772
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.286
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.4783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1351 before and 0.0843 after correction.
The Ratio of minimum to maximum transmission is 0.6392.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            54259
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        42.195
_diffrn_reflns_theta_max         42.195
_diffrn_reflns_theta_min         2.384
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Apex Duo II'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.913
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4725
_reflns_number_total             5827
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.299
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 1895 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(5)
_refine_ls_extinction_coef       0.000025(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         5827
_refine_ls_number_restraints     1023
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      0.963
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+36.1041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1081
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.473(17)
 0.527(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C13-C14
 1.28 with sigma of 0.02
 C15-C16
 1.28 with sigma of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C31(H31A,H31B), C32(H32A,H32B), C51(H51A,
 H51B), C52(H52A,H52B), C71(H71A,H71B), C72(H72A,H72B)
5.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C13(H13), C15(H15), C33(H33), C35(H35), C37(H37),
 C39(H39), C53(H53), C55(H55), C57(H57), C59(H59), C73(H73), C75(H75), C77(H77),
  C79(H79)
5.c X=CH2 refined with riding coordinates:
 C18(H18A,H18B), C20(H20A,H20B), C14(H14A,H14B), C16(H16A,H16B), C34(H34A,
 H34B), C36(H36A,H36B), C38(H38A,H38B), C40(H40A,H40B), C54(H54A,H54B),
 C56(H56A,H56B), C58(H58A,H58B), C60(H60A,H60B), C74(H74A,H74B), C76(H76A,H76B),
  C78(H78A,H78B), C80(H80A,H80B)
5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C46(H46A,H46B,H46C), C47(H47A,H47B,
 H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C66(H66A,
 H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Fe1 Fe -0.68166(19) -0.70214(10) -0.29746(19) 0.0448(12) Uani 1 1 d . U . . .
Cl1 Cl -0.6406(3) -0.62493(17) -0.3167(4) 0.072(2) Uani 1 1 d . U . . .
P1 P -0.5896(4) -0.7048(2) -0.2119(4) 0.0559(19) Uani 1 1 d . U . . .
P2 P -0.5787(4) -0.7230(2) -0.3669(4) 0.069(2) Uani 1 1 d . U . . .
C1 C -0.8016(13) -0.6820(7) -0.2676(14) 0.050(5) Uani 1 1 d . U . . .
C2 C -0.7975(13) -0.6896(7) -0.3441(14) 0.049(5) Uani 1 1 d . U . . .
C3 C -0.7768(13) -0.7371(7) -0.3556(13) 0.051(5) Uani 1 1 d . U . . .
C4 C -0.7654(12) -0.7591(7) -0.2858(13) 0.053(5) Uani 1 1 d . U . . .
C5 C -0.7805(13) -0.7255(8) -0.2310(13) 0.052(5) Uani 1 1 d . U . . .
C6 C -0.7855(15) -0.7326(9) -0.1511(12) 0.097(9) Uani 1 1 d . U . . .
H6A H -0.760672 -0.762945 -0.138424 0.146 Uiso 1 1 calc GR . . . .
H6B H -0.844044 -0.732127 -0.135948 0.146 Uiso 1 1 calc GR . . . .
H6C H -0.755209 -0.707319 -0.126518 0.146 Uiso 1 1 calc GR . . . .
C7 C -0.8278(14) -0.6386(8) -0.2290(15) 0.096(10) Uani 1 1 d . U . . .
H7A H -0.808039 -0.639868 -0.179005 0.144 Uiso 1 1 calc GR . . . .
H7B H -0.888694 -0.636266 -0.229489 0.144 Uiso 1 1 calc GR . . . .
H7C H -0.803794 -0.611089 -0.253112 0.144 Uiso 1 1 calc GR . . . .
C8 C -0.8200(15) -0.6557(8) -0.3993(14) 0.100(10) Uani 1 1 d . U . . .
H8A H -0.788679 -0.626546 -0.391638 0.150 Uiso 1 1 calc GR . . . .
H8B H -0.879834 -0.649135 -0.396494 0.150 Uiso 1 1 calc GR . . . .
H8C H -0.806586 -0.668543 -0.446954 0.150 Uiso 1 1 calc GR . . . .
C9 C -0.7732(15) -0.7619(8) -0.4290(13) 0.083(8) Uani 1 1 d . U . . .
H9A H -0.743070 -0.742183 -0.463547 0.125 Uiso 1 1 calc GR . . . .
H9B H -0.830001 -0.767428 -0.446568 0.125 Uiso 1 1 calc GR . . . .
H9C H -0.744342 -0.792100 -0.423758 0.125 Uiso 1 1 calc GR . . . .
C10 C -0.7442(15) -0.8114(6) -0.2760(15) 0.097(11) Uani 1 1 d . U . . .
H10A H -0.723913 -0.824255 -0.321769 0.146 Uiso 1 1 calc GR . . . .
H10B H -0.794273 -0.828462 -0.260914 0.146 Uiso 1 1 calc GR . . . .
H10C H -0.700950 -0.814687 -0.239026 0.146 Uiso 1 1 calc GR . . . .
C11 C -0.4795(13) -0.7031(8) -0.3252(13) 0.083(8) Uani 1 1 d . U . . .
H11A H -0.436666 -0.727714 -0.332469 0.099 Uiso 1 1 calc R . . . .
H11B H -0.460301 -0.674378 -0.350260 0.099 Uiso 1 1 calc R . . . .
C12 C -0.4862(13) -0.6932(7) -0.2482(12) 0.054(6) Uani 1 1 d . U . . .
H12A H -0.472057 -0.659765 -0.239774 0.065 Uiso 1 1 calc R . . . .
H12B H -0.445005 -0.712602 -0.221913 0.065 Uiso 1 1 calc R . . . .
C17 C -0.5754(12) -0.7573(7) -0.1612(14) 0.076(8) Uani 1 1 d . U . . .
H17 H -0.618573 -0.762868 -0.127219 0.091 Uiso 1 1 calc R . . . .
C18 C -0.5193(15) -0.7889(8) -0.1612(15) 0.088(9) Uani 1 1 d . U . . .
H18A H -0.473309 -0.786512 -0.193353 0.106 Uiso 1 1 calc R . . . .
H18B H -0.523306 -0.814791 -0.129131 0.106 Uiso 1 1 calc R . . . .
C19 C -0.6012(16) -0.6598(8) -0.1399(14) 0.076(8) Uani 1 1 d . U . . .
H19 H -0.614047 -0.629030 -0.156195 0.091 Uiso 1 1 calc R . . . .
C20 C -0.5948(19) -0.6642(10) -0.0751(14) 0.119(11) Uani 1 1 d . U . . .
H20A H -0.582048 -0.693996 -0.054835 0.143 Uiso 1 1 calc R . . . .
H20B H -0.602517 -0.637730 -0.044461 0.143 Uiso 1 1 calc R . . . .
C13 C -0.570(2) -0.6999(13) -0.4495(17) 0.163(14) Uani 1 1 d D U . A 1
H13 H -0.512757 -0.691405 -0.452904 0.196 Uiso 1 1 calc R . . A 1
C14 C -0.597(2) -0.6889(14) -0.5046(18) 0.23(2) Uani 1 1 d D U . A 1
H14A H -0.654790 -0.693947 -0.514448 0.273 Uiso 1 1 calc R . . A 1
H14B H -0.562605 -0.674884 -0.540031 0.273 Uiso 1 1 calc R . . A 1
C15 C -0.553(2) -0.7928(9) -0.3644(19) 0.173(16) Uani 1 1 d D U . B 1
H15 H -0.544464 -0.813170 -0.324539 0.208 Uiso 1 1 calc R . . B 1
C16 C -0.553(3) -0.8008(18) -0.428(2) 0.33(3) Uani 1 1 d D U . B 1
H16A H -0.562671 -0.776221 -0.461345 0.390 Uiso 1 1 calc R . . B 1
H16B H -0.541919 -0.831794 -0.444572 0.390 Uiso 1 1 calc R . . B 1
Fe2 Fe -0.8186(2) -0.45297(10) -0.54740(15) 0.0302(11) Uani 1 1 d . U . . .
Cl2 Cl -0.8546(3) -0.37343(15) -0.5374(3) 0.0495(18) Uani 1 1 d . U . . .
P3 P -0.9283(3) -0.47009(19) -0.4825(3) 0.0382(16) Uani 1 1 d . U . . .
P4 P -0.9057(4) -0.45530(17) -0.6372(3) 0.0335(16) Uani 1 1 d . U . . .
C21 C -0.7014(13) -0.4421(7) -0.4993(11) 0.036(4) Uani 1 1 d . U . . .
C22 C -0.6944(13) -0.4385(7) -0.5759(12) 0.037(4) Uani 1 1 d . U . . .
C23 C -0.7182(12) -0.4817(7) -0.6065(12) 0.038(5) Uani 1 1 d . U . . .
C24 C -0.7435(12) -0.5117(7) -0.5479(12) 0.036(5) Uani 1 1 d . U . . .
C25 C -0.7285(12) -0.4882(7) -0.4796(12) 0.040(5) Uani 1 1 d . U . . .
C26 C -0.6789(13) -0.4039(6) -0.4447(11) 0.054(6) Uani 1 1 d . U . . .
H26A H -0.708356 -0.374813 -0.457047 0.081 Uiso 1 1 calc GR . . . .
H26B H -0.618684 -0.398335 -0.445942 0.081 Uiso 1 1 calc GR . . . .
H26C H -0.695317 -0.414074 -0.396246 0.081 Uiso 1 1 calc GR . . . .
C27 C -0.7341(15) -0.5084(8) -0.4048(11) 0.066(7) Uani 1 1 d . U . . .
H27A H -0.740734 -0.482803 -0.369821 0.098 Uiso 1 1 calc GR . . . .
H27B H -0.683133 -0.525951 -0.393927 0.098 Uiso 1 1 calc GR . . . .
H27C H -0.782239 -0.529514 -0.401801 0.098 Uiso 1 1 calc GR . . . .
C28 C -0.7646(14) -0.5640(6) -0.5535(14) 0.063(8) Uani 1 1 d . U . . .
H28A H -0.804348 -0.572399 -0.515574 0.095 Uiso 1 1 calc GR . . . .
H28B H -0.713600 -0.582564 -0.547796 0.095 Uiso 1 1 calc GR . . . .
H28C H -0.789253 -0.570425 -0.600882 0.095 Uiso 1 1 calc GR . . . .
C29 C -0.7071(12) -0.4962(7) -0.6810(10) 0.040(5) Uani 1 1 d . U . . .
H29A H -0.733291 -0.526946 -0.688366 0.059 Uiso 1 1 calc GR . . . .
H29B H -0.647511 -0.498356 -0.691959 0.059 Uiso 1 1 calc GR . . . .
H29C H -0.733162 -0.473055 -0.713108 0.059 Uiso 1 1 calc GR . . . .
C30 C -0.6639(12) -0.3956(7) -0.6136(11) 0.055(6) Uani 1 1 d . U . . .
H30A H -0.670148 -0.399623 -0.665887 0.083 Uiso 1 1 calc GR . . . .
H30B H -0.605001 -0.390561 -0.602002 0.083 Uiso 1 1 calc GR . . . .
H30C H -0.696477 -0.368328 -0.597849 0.083 Uiso 1 1 calc GR . . . .
C31 C -1.0078(12) -0.4362(7) -0.6059(11) 0.040(5) Uani 1 1 d . U . . .
H31A H -1.008950 -0.401499 -0.602106 0.048 Uiso 1 1 calc R . . . .
H31B H -1.050956 -0.445886 -0.641100 0.048 Uiso 1 1 calc R . . . .
C32 C -1.0265(13) -0.4577(7) -0.5332(13) 0.048(5) Uani 1 1 d . U . . .
H32A H -1.057931 -0.487303 -0.539935 0.057 Uiso 1 1 calc R . . . .
H32B H -1.061687 -0.435879 -0.504843 0.057 Uiso 1 1 calc R . . . .
C33 C -0.9477(13) -0.5304(7) -0.4592(14) 0.062(7) Uani 1 1 d . U . . .
H33 H -0.955626 -0.551434 -0.498446 0.074 Uiso 1 1 calc R . . . .
C34 C -0.9523(13) -0.5493(8) -0.3934(15) 0.095(9) Uani 1 1 d . U . . .
H34A H -0.944884 -0.530047 -0.351972 0.114 Uiso 1 1 calc R . . . .
H34B H -0.962936 -0.581933 -0.387942 0.114 Uiso 1 1 calc R . . . .
C35 C -0.9467(15) -0.4411(8) -0.3946(12) 0.064(7) Uani 1 1 d . U . . .
H35 H -1.000026 -0.443816 -0.372694 0.077 Uiso 1 1 calc R . . . .
C36 C -0.8905(15) -0.4175(8) -0.3626(13) 0.074(8) Uani 1 1 d . U . . .
H36A H -0.836868 -0.414427 -0.383837 0.089 Uiso 1 1 calc R . . . .
H36B H -0.902044 -0.403067 -0.317548 0.089 Uiso 1 1 calc R . . . .
C37 C -0.8850(14) -0.4151(7) -0.7100(12) 0.046(6) Uani 1 1 d . U . . .
H37 H -0.875040 -0.383303 -0.696986 0.056 Uiso 1 1 calc R . . . .
C38 C -0.8823(17) -0.4247(9) -0.7772(13) 0.100(10) Uani 1 1 d . U . . .
H38A H -0.891841 -0.456014 -0.793219 0.121 Uiso 1 1 calc R . . . .
H38B H -0.870796 -0.400649 -0.811287 0.121 Uiso 1 1 calc R . . . .
C39 C -0.9214(14) -0.5116(6) -0.6852(12) 0.050(6) Uani 1 1 d . U . . .
H39 H -0.875302 -0.524576 -0.710562 0.061 Uiso 1 1 calc R . . . .
C40 C -0.9898(14) -0.5341(7) -0.6866(15) 0.083(9) Uani 1 1 d . U . . .
H40A H -1.037093 -0.522107 -0.661790 0.100 Uiso 1 1 calc R . . . .
H40B H -0.993709 -0.562890 -0.712310 0.100 Uiso 1 1 calc R . . . .
Fe3 Fe -0.3191(2) -0.55558(10) -0.56472(15) 0.0293(11) Uani 1 1 d . U . . .
Cl3 Cl -0.3537(3) -0.63538(16) -0.5667(3) 0.0451(15) Uani 1 1 d . U . . .
P5 P -0.4036(4) -0.55067(19) -0.4731(3) 0.0456(18) Uani 1 1 d . U . . .
P6 P -0.4296(4) -0.54192(19) -0.6297(3) 0.0449(19) Uani 1 1 d . U . . .
C41 C -0.2019(13) -0.5684(7) -0.6115(11) 0.036(4) Uani 1 1 d . U . . .
C42 C -0.1955(13) -0.5687(7) -0.5357(12) 0.039(5) Uani 1 1 d . U . . .
C43 C -0.2197(13) -0.5241(7) -0.5097(11) 0.034(4) Uani 1 1 d . U . . .
C44 C -0.2443(12) -0.4963(6) -0.5700(12) 0.034(4) Uani 1 1 d . U . . .
C45 C -0.2309(13) -0.5244(7) -0.6361(11) 0.040(5) Uani 1 1 d . U . . .
C46 C -0.2370(15) -0.5067(8) -0.7113(10) 0.066(7) Uani 1 1 d . U . . .
H46A H -0.263832 -0.530556 -0.741664 0.099 Uiso 1 1 calc GR . . . .
H46B H -0.180994 -0.500191 -0.729907 0.099 Uiso 1 1 calc GR . . . .
H46C H -0.270153 -0.477831 -0.712083 0.099 Uiso 1 1 calc GR . . . .
C47 C -0.1777(14) -0.6109(8) -0.6577(13) 0.073(8) Uani 1 1 d . U . . .
H47A H -0.207719 -0.638749 -0.640655 0.110 Uiso 1 1 calc GR . . . .
H47B H -0.117581 -0.616288 -0.653904 0.110 Uiso 1 1 calc GR . . . .
H47C H -0.192398 -0.604783 -0.708199 0.110 Uiso 1 1 calc GR . . . .
C48 C -0.1643(14) -0.6086(7) -0.4879(13) 0.071(8) Uani 1 1 d . U . . .
H48A H -0.186596 -0.604751 -0.439000 0.107 Uiso 1 1 calc GR . . . .
H48B H -0.103259 -0.608003 -0.486165 0.107 Uiso 1 1 calc GR . . . .
H48C H -0.182962 -0.638756 -0.507718 0.107 Uiso 1 1 calc GR . . . .
C49 C -0.2074(13) -0.5071(6) -0.4346(9) 0.038(6) Uani 1 1 d . U . . .
H49A H -0.226836 -0.474570 -0.430788 0.056 Uiso 1 1 calc GR . . . .
H49B H -0.148063 -0.508619 -0.422331 0.056 Uiso 1 1 calc GR . . . .
H49C H -0.239139 -0.526978 -0.401293 0.056 Uiso 1 1 calc GR . . . .
C50 C -0.2640(14) -0.4452(5) -0.5689(13) 0.047(6) Uani 1 1 d . U . . .
H50A H -0.297344 -0.437183 -0.611485 0.070 Uiso 1 1 calc GR . . . .
H50B H -0.212144 -0.427066 -0.569382 0.070 Uiso 1 1 calc GR . . . .
H50C H -0.295668 -0.437750 -0.525144 0.070 Uiso 1 1 calc GR . . . .
C51 C -0.5067(13) -0.5701(8) -0.4999(12) 0.069(6) Uani 1 1 d . U . . .
H51A H -0.510049 -0.604687 -0.495118 0.082 Uiso 1 1 calc R . . . .
H51B H -0.548521 -0.556125 -0.467025 0.082 Uiso 1 1 calc R . . . .
C52 C -0.5268(13) -0.5570(7) -0.5739(13) 0.065(6) Uani 1 1 d . U . . .
H52A H -0.564490 -0.529452 -0.573327 0.078 Uiso 1 1 calc R . . . .
H52B H -0.556700 -0.583285 -0.597388 0.078 Uiso 1 1 calc R . . . .
C53 C -0.4515(14) -0.5703(7) -0.7113(11) 0.063(6) Uani 1 1 d . U . . .
H53 H -0.503248 -0.562354 -0.732988 0.076 Uiso 1 1 calc R . . . .
C54 C -0.4082(14) -0.5996(7) -0.7452(13) 0.070(7) Uani 1 1 d . U . . .
H54A H -0.355619 -0.609135 -0.726596 0.084 Uiso 1 1 calc R . . . .
H54B H -0.427886 -0.612341 -0.789392 0.084 Uiso 1 1 calc R . . . .
C55 C -0.4556(15) -0.4795(7) -0.6488(14) 0.074(7) Uani 1 1 d . U . . .
H55 H -0.468688 -0.458669 -0.610452 0.089 Uiso 1 1 calc R . . . .
C56 C -0.4558(15) -0.4650(8) -0.7139(13) 0.083(8) Uani 1 1 d . U . . .
H56A H -0.442708 -0.485987 -0.752123 0.099 Uiso 1 1 calc R . . . .
H56B H -0.469066 -0.433139 -0.724201 0.099 Uiso 1 1 calc R . . . .
C57 C -0.4214(13) -0.4937(7) -0.4341(12) 0.064(7) Uani 1 1 d . U . . .
H57 H -0.374379 -0.479183 -0.412318 0.076 Uiso 1 1 calc R . . . .
C58 C -0.4879(15) -0.4706(9) -0.4319(17) 0.131(13) Uani 1 1 d . U . . .
H58A H -0.537226 -0.483199 -0.452757 0.157 Uiso 1 1 calc R . . . .
H58B H -0.489036 -0.440640 -0.409478 0.157 Uiso 1 1 calc R . . . .
C59 C -0.3790(14) -0.5869(8) -0.3955(12) 0.068(7) Uani 1 1 d . U . . .
H59 H -0.365481 -0.618676 -0.406373 0.081 Uiso 1 1 calc R . . . .
C60 C -0.3770(13) -0.5762(8) -0.3268(11) 0.075(7) Uani 1 1 d . U . . .
H60A H -0.389733 -0.545111 -0.311600 0.090 Uiso 1 1 calc R . . . .
H60B H -0.362723 -0.599443 -0.292136 0.090 Uiso 1 1 calc R . . . .
Fe4 Fe -0.18365(18) -0.30460(10) -0.30331(16) 0.0293(10) Uani 1 1 d . U . . .
Cl4 Cl -0.1445(3) -0.38430(15) -0.3085(3) 0.0466(15) Uani 1 1 d . U . . .
P7 P -0.0870(4) -0.29620(19) -0.2229(3) 0.0394(17) Uani 1 1 d . U . . .
P8 P -0.0848(4) -0.2879(2) -0.3802(3) 0.0459(18) Uani 1 1 d . U . . .
C61 C -0.2846(13) -0.2751(7) -0.3627(11) 0.040(5) Uani 1 1 d . U . . .
C62 C -0.2663(11) -0.2472(6) -0.3022(12) 0.027(4) Uani 1 1 d . U . . .
C63 C -0.2751(12) -0.2727(7) -0.2380(11) 0.033(4) Uani 1 1 d . U . . .
C64 C -0.3003(12) -0.3200(7) -0.2610(13) 0.041(5) Uani 1 1 d . U . . .
C65 C -0.3055(12) -0.3215(7) -0.3342(13) 0.046(5) Uani 1 1 d . U . . .
C66 C -0.3352(13) -0.3623(7) -0.3779(12) 0.068(7) Uani 1 1 d . U . . .
H66A H -0.328752 -0.355181 -0.429332 0.102 Uiso 1 1 calc GR . . . .
H66B H -0.394125 -0.368221 -0.367268 0.102 Uiso 1 1 calc GR . . . .
H66C H -0.302372 -0.390233 -0.365773 0.102 Uiso 1 1 calc GR . . . .
C67 C -0.3204(12) -0.3605(7) -0.2096(12) 0.058(6) Uani 1 1 d . U . . .
H67A H -0.280039 -0.385903 -0.216677 0.088 Uiso 1 1 calc GR . . . .
H67B H -0.376680 -0.372159 -0.219583 0.088 Uiso 1 1 calc GR . . . .
H67C H -0.317392 -0.349254 -0.159708 0.088 Uiso 1 1 calc GR . . . .
C68 C -0.2746(13) -0.2573(8) -0.1613(10) 0.047(6) Uani 1 1 d . U . . .
H68A H -0.260357 -0.283991 -0.130247 0.070 Uiso 1 1 calc GR . . . .
H68B H -0.329922 -0.245433 -0.148250 0.070 Uiso 1 1 calc GR . . . .
H68C H -0.233263 -0.232296 -0.154905 0.070 Uiso 1 1 calc GR . . . .
C69 C -0.2437(13) -0.1941(5) -0.3033(13) 0.037(5) Uani 1 1 d . U . . .
H69A H -0.205284 -0.187106 -0.263625 0.056 Uiso 1 1 calc GR . . . .
H69B H -0.294549 -0.175329 -0.297612 0.056 Uiso 1 1 calc GR . . . .
H69C H -0.217110 -0.186272 -0.349363 0.056 Uiso 1 1 calc GR . . . .
C70 C -0.2893(14) -0.2581(8) -0.4398(10) 0.062(7) Uani 1 1 d . U . . .
H70A H -0.250477 -0.231911 -0.446583 0.092 Uiso 1 1 calc GR . . . .
H70B H -0.346120 -0.247639 -0.450395 0.092 Uiso 1 1 calc GR . . . .
H70C H -0.274228 -0.283884 -0.472418 0.092 Uiso 1 1 calc GR . . . .
C71 C 0.0200(12) -0.2963(8) -0.3363(12) 0.065(7) Uani 1 1 d . U . . .
H71A H 0.052751 -0.319297 -0.364602 0.077 Uiso 1 1 calc R . . . .
H71B H 0.050597 -0.266037 -0.336842 0.077 Uiso 1 1 calc R . . . .
C72 C 0.0128(12) -0.3131(7) -0.2604(11) 0.048(5) Uani 1 1 d . U . . .
H72A H 0.058223 -0.299499 -0.230957 0.058 Uiso 1 1 calc R . . . .
H72B H 0.018319 -0.347790 -0.259136 0.058 Uiso 1 1 calc R . . . .
C73 C -0.0726(15) -0.2268(7) -0.4090(14) 0.075(8) Uani 1 1 d . U . . .
H73 H -0.064975 -0.203895 -0.372328 0.090 Uiso 1 1 calc R . . . .
C74 C -0.0736(17) -0.2121(8) -0.4750(14) 0.109(10) Uani 1 1 d . U . . .
H74A H -0.081064 -0.233874 -0.513390 0.131 Uiso 1 1 calc R . . . .
H74B H -0.066737 -0.179645 -0.485137 0.131 Uiso 1 1 calc R . . . .
C75 C -0.0684(16) -0.3170(8) -0.4643(13) 0.080(7) Uani 1 1 d . U . . .
H75 H -0.017694 -0.312429 -0.489773 0.096 Uiso 1 1 calc R . . . .
C76 C -0.1245(14) -0.3439(7) -0.4906(12) 0.065(7) Uani 1 1 d . U . . .
H76A H -0.175365 -0.348493 -0.465248 0.077 Uiso 1 1 calc R . . . .
H76B H -0.115437 -0.359242 -0.535379 0.077 Uiso 1 1 calc R . . . .
C77 C -0.0682(11) -0.2403(6) -0.1841(11) 0.044(6) Uani 1 1 d . U . . .
H77 H -0.110153 -0.230107 -0.151421 0.053 Uiso 1 1 calc R . . . .
C78 C -0.0074(12) -0.2107(7) -0.1923(12) 0.065(7) Uani 1 1 d . U . . .
H78A H 0.037329 -0.218008 -0.223976 0.077 Uiso 1 1 calc R . . . .
H78B H -0.007558 -0.181814 -0.166658 0.077 Uiso 1 1 calc R . . . .
C79 C -0.0944(13) -0.3349(8) -0.1418(11) 0.053(6) Uani 1 1 d . U . . .
H79 H -0.109115 -0.366807 -0.149825 0.063 Uiso 1 1 calc R . . . .
C80 C -0.0815(17) -0.3224(9) -0.0759(12) 0.104(10) Uani 1 1 d . U . . .
H80A H -0.066654 -0.290809 -0.065124 0.125 Uiso 1 1 calc R . . . .
H80B H -0.086834 -0.344695 -0.038025 0.125 Uiso 1 1 calc R . . . .


_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
Fe1 Cl1 2.321(5) . ?
Fe1 P1 2.169(7) . ?
Fe1 P2 2.178(7) . ?
Fe1 C1 2.08(2) . ?
Fe1 C2 2.08(2) . ?
Fe1 C3 2.12(2) . ?
Fe1 C4 2.115(19) . ?
Fe1 C5 2.11(2) . ?
C13a H13 0.9500 . ?
C13a C14 1.15(2) . ?
C14a H14A 0.9500 . ?
C14a H14B 0.9500 . ?
C15a H15 0.9500 . ?
C15a C16 1.20(3) . ?
C16a H16A 0.9500 . ?
C16a H16B 0.9500 . ?
P1 C12 1.82(2) . ?
P1 C17 1.78(2) . ?
P1 C19 1.86(2) . ?
P2 C11 1.86(2) . ?
P2 C13 1.67(3) . ?
P2 C15 2.03(3) . ?
C1 C2 1.43(3) . ?
C1 C5 1.45(3) . ?
C1 C7 1.49(3) . ?
C2 C3 1.41(3) . ?
C2 C8 1.45(3) . ?
C3 C4 1.45(3) . ?
C3 C9 1.53(3) . ?
C4 C5 1.42(3) . ?
C4 C10 1.54(2) . ?
C5 C6 1.50(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.46(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C18 1.27(3) . ?
C18 H18A 0.9500 . ?
C18 H18B 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.21(3) . ?
C20 H20A 0.9500 . ?
C20 H20B 0.9500 . ?
Fe2 Cl2 2.343(5) . ?
Fe2 P3 2.188(6) . ?
Fe2 P4 2.174(7) . ?
Fe2 C21 2.10(2) . ?
Fe2 C22 2.10(2) . ?
Fe2 C23 2.11(2) . ?
Fe2 C24 2.06(2) . ?
Fe2 C25 2.16(2) . ?
P3 C32 1.87(2) . ?
P3 C33 1.80(2) . ?
P3 C35 1.85(2) . ?
P4 C31 1.822(19) . ?
P4 C37 1.80(2) . ?
P4 C39 1.85(2) . ?
C21 C22 1.43(3) . ?
C21 C25 1.43(3) . ?
C21 C26 1.53(3) . ?
C22 C23 1.40(3) . ?
C22 C30 1.49(2) . ?
C23 C24 1.44(3) . ?
C23 C29 1.45(3) . ?
C24 C25 1.45(3) . ?
C24 C28 1.53(2) . ?
C25 C27 1.50(3) . ?
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 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 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.51(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33 0.9500 . ?
C33 C34 1.33(3) . ?
C34 H34A 0.9500 . ?
C34 H34B 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.27(3) . ?
C36 H36A 0.9500 . ?
C36 H36B 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.28(3) . ?
C38 H38A 0.9500 . ?
C38 H38B 0.9500 . ?
C39 H39 0.9500 . ?
C39 C40 1.27(3) . ?
C40 H40A 0.9500 . ?
C40 H40B 0.9500 . ?
Fe3 Cl3 2.338(5) . ?
Fe3 P5 2.177(6) . ?
Fe3 P6 2.178(7) . ?
Fe3 C41 2.10(2) . ?
Fe3 C42 2.09(2) . ?
Fe3 C43 2.09(2) . ?
Fe3 C44 2.074(18) . ?
Fe3 C45 2.13(2) . ?
P5 C51 1.81(2) . ?
P5 C57 1.799(19) . ?
P5 C59 1.81(2) . ?
P6 C52 1.92(2) . ?
P6 C53 1.75(2) . ?
P6 C55 1.86(2) . ?
C41 C42 1.41(2) . ?
C41 C45 1.41(3) . ?
C41 C47 1.53(3) . ?
C42 C43 1.41(3) . ?
C42 C48 1.53(3) . ?
C43 C44 1.43(3) . ?
C43 C49 1.49(2) . ?
C44 C45 1.48(3) . ?
C44 C50 1.49(2) . ?
C45 C46 1.49(3) . ?
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 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.46(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53 0.9500 . ?
C53 C54 1.25(2) . ?
C54 H54A 0.9500 . ?
C54 H54B 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.28(3) . ?
C56 H56A 0.9500 . ?
C56 H56B 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.25(3) . ?
C58 H58A 0.9500 . ?
C58 H58B 0.9500 . ?
C59 H59 0.9500 . ?
C59 C60 1.31(3) . ?
C60 H60A 0.9500 . ?
C60 H60B 0.9500 . ?
Fe4 Cl4 2.355(5) . ?
Fe4 P7 2.164(6) . ?
Fe4 P8 2.184(7) . ?
Fe4 C61 2.13(2) . ?
Fe4 C62 2.104(16) . ?
Fe4 C63 2.107(19) . ?
Fe4 C64 2.08(2) . ?
Fe4 C65 2.09(2) . ?
P7 C72 1.810(19) . ?
P7 C77 1.77(2) . ?
P7 C79 1.87(2) . ?
P8 C71 1.88(2) . ?
P8 C73 1.83(2) . ?
P8 C75 1.78(2) . ?
C61 C62 1.40(2) . ?
C61 C65 1.46(3) . ?
C61 C70 1.51(3) . ?
C62 C63 1.40(3) . ?
C62 C69 1.55(2) . ?
C63 C64 1.47(3) . ?
C63 C68 1.49(2) . ?
C64 C65 1.36(3) . ?
C64 C67 1.53(3) . ?
C65 C66 1.49(3) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.49(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73 0.9500 . ?
C73 C74 1.29(3) . ?
C74 H74A 0.9500 . ?
C74 H74B 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.28(3) . ?
C76 H76A 0.9500 . ?
C76 H76B 0.9500 . ?
C77 H77 0.9500 . ?
C77 C78 1.30(2) . ?
C78 H78A 0.9500 . ?
C78 H78B 0.9500 . ?
C79 H79 0.9500 . ?
C79 C80 1.29(3) . ?
C80 H80A 0.9500 . ?
C80 H80B 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
C16a C15a P2 100(4) . . ?
C14a C13a P2 152(3) . . ?
C14a C13a H13 104.0 . . ?
P1 Fe1 Cl1 87.3(3) . . ?
C13a C14a H14A 120.0 . . ?
C13a C14a H14B 120.0 . . ?
H14Aa C14a H14B 120.0 . . ?
C16a C15a H15 130.2 . . ?
C15a C16a H16A 120.0 . . ?
C15a C16a H16B 120.0 . . ?
P1 Fe1 P2 84.6(3) . . ?
P2 Fe1 Cl1 87.2(3) . . ?
C1 Fe1 Cl1 92.5(6) . . ?
C1 Fe1 P1 116.5(8) . . ?
C1 Fe1 P2 158.9(8) . . ?
C1 Fe1 C3 66.2(9) . . ?
C1 Fe1 C4 66.2(8) . . ?
C1 Fe1 C5 40.4(8) . . ?
C2 Fe1 Cl1 91.6(6) . . ?
C2 Fe1 P1 156.7(8) . . ?
C2 Fe1 P2 118.7(8) . . ?
C2 Fe1 C1 40.3(7) . . ?
C2 Fe1 C3 39.2(7) . . ?
C2 Fe1 C4 66.8(8) . . ?
C2 Fe1 C5 68.0(9) . . ?
C3 Fe1 Cl1 124.8(6) . . ?
C3 Fe1 P1 147.9(6) . . ?
C3 Fe1 P2 96.8(7) . . ?
C4 Fe1 Cl1 157.0(6) . . ?
C4 Fe1 P1 109.4(7) . . ?
C4 Fe1 P2 109.5(6) . . ?
C4 Fe1 C3 40.0(8) . . ?
C4 Fe1 C5 39.1(7) . . ?
C5 Fe1 Cl1 126.8(7) . . ?
C5 Fe1 P1 94.2(7) . . ?
C5 Fe1 P2 145.9(7) . . ?
C5 Fe1 C3 66.9(8) . . ?
C12 P1 Fe1 110.1(8) . . ?
C12 P1 C19 103.4(11) . . ?
C17 P1 Fe1 120.2(7) . . ?
C17 P1 C12 103.4(10) . . ?
C17 P1 C19 102.2(12) . . ?
C19 P1 Fe1 115.6(9) . . ?
C11 P2 Fe1 108.7(8) . . ?
C11 P2 C15 96.7(14) . . ?
C2 C1 Fe1 69.8(14) . . ?
C2 C1 C5 109(2) . . ?
C2 C1 C7 128(2) . . ?
C5 C1 Fe1 71.0(12) . . ?
C5 C1 C7 123(2) . . ?
C7 C1 Fe1 128.0(16) . . ?
C1 C2 Fe1 69.9(13) . . ?
C1 C2 C8 126(2) . . ?
C3 C2 Fe1 71.8(13) . . ?
C3 C2 C1 108(2) . . ?
C3 C2 C8 126(2) . . ?
C8 C2 Fe1 128.9(16) . . ?
C2 C3 Fe1 69.0(12) . . ?
C2 C3 C4 108(2) . . ?
C2 C3 C9 126(2) . . ?
C4 C3 Fe1 70.0(13) . . ?
C4 C3 C9 126.0(18) . . ?
C9 C3 Fe1 129.8(16) . . ?
C3 C4 Fe1 70.0(11) . . ?
C3 C4 C10 124(2) . . ?
C5 C4 Fe1 70.4(12) . . ?
C5 C4 C3 109.2(17) . . ?
C5 C4 C10 127(2) . . ?
C10 C4 Fe1 127.8(15) . . ?
C1 C5 Fe1 68.6(12) . . ?
C1 C5 C6 124(2) . . ?
C4 C5 Fe1 70.5(12) . . ?
C4 C5 C1 106.2(19) . . ?
C4 C5 C6 129(2) . . ?
C6 C5 Fe1 131.3(16) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P2 C11 H11A 108.8 . . ?
P2 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 P2 113.8(17) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
P1 C12 H12A 108.9 . . ?
P1 C12 H12B 108.9 . . ?
C11 C12 P1 113.2(17) . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
P1 C17 H17 113.5 . . ?
C18 C17 P1 133(2) . . ?
C18 C17 H17 113.5 . . ?
C17 C18 H18A 120.0 . . ?
C17 C18 H18B 120.0 . . ?
H18A C18 H18B 120.0 . . ?
P1 C19 H19 115.3 . . ?
C20 C19 P1 129(2) . . ?
C20 C19 H19 115.3 . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
P3 Fe2 Cl2 88.5(2) . . ?
P4 Fe2 Cl2 86.1(2) . . ?
P4 Fe2 P3 84.1(2) . . ?
C21 Fe2 Cl2 92.6(5) . . ?
C21 Fe2 P3 121.3(6) . . ?
C21 Fe2 P4 154.6(6) . . ?
C21 Fe2 C23 66.1(8) . . ?
C21 Fe2 C25 39.1(7) . . ?
C22 Fe2 Cl2 93.7(6) . . ?
C22 Fe2 P3 160.9(7) . . ?
C22 Fe2 P4 115.0(7) . . ?
C22 Fe2 C21 39.7(7) . . ?
C22 Fe2 C23 38.9(7) . . ?
C22 Fe2 C25 66.6(8) . . ?
C23 Fe2 Cl2 127.0(6) . . ?
C23 Fe2 P3 144.4(6) . . ?
C23 Fe2 P4 94.7(6) . . ?
C23 Fe2 C25 67.2(8) . . ?
C24 Fe2 Cl2 158.1(6) . . ?
C24 Fe2 P3 107.0(6) . . ?
C24 Fe2 P4 110.4(6) . . ?
C24 Fe2 C21 66.3(7) . . ?
C24 Fe2 C22 66.6(8) . . ?
C24 Fe2 C23 40.4(7) . . ?
C24 Fe2 C25 40.1(7) . . ?
C25 Fe2 Cl2 124.6(6) . . ?
C25 Fe2 P3 96.7(6) . . ?
C25 Fe2 P4 149.4(6) . . ?
C32 P3 Fe2 111.1(7) . . ?
C33 P3 Fe2 118.9(7) . . ?
C33 P3 C32 98.9(10) . . ?
C33 P3 C35 100.8(11) . . ?
C35 P3 Fe2 120.9(8) . . ?
C35 P3 C32 102.9(10) . . ?
C31 P4 Fe2 109.0(7) . . ?
C31 P4 C39 106.8(10) . . ?
C37 P4 Fe2 115.8(8) . . ?
C37 P4 C31 102.4(10) . . ?
C37 P4 C39 102.4(10) . . ?
C39 P4 Fe2 118.8(7) . . ?
C22 C21 Fe2 70.1(12) . . ?
C22 C21 C26 126.0(18) . . ?
C25 C21 Fe2 72.7(12) . . ?
C25 C21 C22 110.1(18) . . ?
C25 C21 C26 123.8(18) . . ?
C26 C21 Fe2 126.6(14) . . ?
C21 C22 Fe2 70.2(12) . . ?
C21 C22 C30 123.4(19) . . ?
C23 C22 Fe2 70.9(11) . . ?
C23 C22 C21 108.5(18) . . ?
C23 C22 C30 128(2) . . ?
C30 C22 Fe2 126.1(15) . . ?
C22 C23 Fe2 70.1(11) . . ?
C22 C23 C24 106.9(18) . . ?
C22 C23 C29 126.8(19) . . ?
C24 C23 Fe2 67.9(11) . . ?
C24 C23 C29 125.6(18) . . ?
C29 C23 Fe2 134.1(15) . . ?
C23 C24 Fe2 71.7(11) . . ?
C23 C24 C25 109.7(16) . . ?
C23 C24 C28 126.0(19) . . ?
C25 C24 Fe2 73.7(12) . . ?
C25 C24 C28 123(2) . . ?
C28 C24 Fe2 131.3(14) . . ?
C21 C25 Fe2 68.2(11) . . ?
C21 C25 C24 104.5(18) . . ?
C21 C25 C27 127(2) . . ?
C24 C25 Fe2 66.2(12) . . ?
C24 C25 C27 128.2(18) . . ?
C27 C25 Fe2 132.2(15) . . ?
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 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P4 C31 H31A 109.7 . . ?
P4 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C32 C31 P4 110.0(15) . . ?
C32 C31 H31A 109.7 . . ?
C32 C31 H31B 109.7 . . ?
P3 C32 H32A 109.4 . . ?
P3 C32 H32B 109.4 . . ?
C31 C32 P3 111.0(15) . . ?
C31 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
P3 C33 H33 116.1 . . ?
C34 C33 P3 128(2) . . ?
C34 C33 H33 116.1 . . ?
C33 C34 H34A 120.0 . . ?
C33 C34 H34B 120.0 . . ?
H34A C34 H34B 120.0 . . ?
P3 C35 H35 118.9 . . ?
C36 C35 P3 122(2) . . ?
C36 C35 H35 118.9 . . ?
C35 C36 H36A 120.0 . . ?
C35 C36 H36B 120.0 . . ?
H36A C36 H36B 120.0 . . ?
P4 C37 H37 116.5 . . ?
C38 C37 P4 127(2) . . ?
C38 C37 H37 116.5 . . ?
C37 C38 H38A 120.0 . . ?
C37 C38 H38B 120.0 . . ?
H38A C38 H38B 120.0 . . ?
P4 C39 H39 117.9 . . ?
C40 C39 P4 124(2) . . ?
C40 C39 H39 117.9 . . ?
C39 C40 H40A 120.0 . . ?
C39 C40 H40B 120.0 . . ?
H16Aa C16a H16B 120.0 . . ?
C15a P2 Fe1 114.0(9) . . ?
C13a P2 Fe1 119.9(14) . . ?
C13a P2 C11 100.9(12) . . ?
C13a P2 C15 112.9(17) . . ?
P2 C13a H13 104.0 . . ?
P2 C15a H15 130.2 . . ?
H40A C40 H40B 120.0 . . ?
P5 Fe3 Cl3 85.8(2) . . ?
P5 Fe3 P6 85.0(3) . . ?
P6 Fe3 Cl3 88.3(2) . . ?
C41 Fe3 Cl3 92.1(6) . . ?
C41 Fe3 P5 152.8(6) . . ?
C41 Fe3 P6 122.0(6) . . ?
C41 Fe3 C45 38.9(7) . . ?
C42 Fe3 Cl3 93.2(6) . . ?
C42 Fe3 P5 113.7(6) . . ?
C42 Fe3 P6 161.3(6) . . ?
C42 Fe3 C41 39.3(7) . . ?
C42 Fe3 C43 39.4(7) . . ?
C42 Fe3 C45 66.6(8) . . ?
C43 Fe3 Cl3 127.1(6) . . ?
C43 Fe3 P5 93.9(6) . . ?
C43 Fe3 P6 144.4(6) . . ?
C43 Fe3 C41 66.1(8) . . ?
C43 Fe3 C45 67.6(7) . . ?
C44 Fe3 Cl3 158.0(6) . . ?
C44 Fe3 P5 110.2(6) . . ?
C44 Fe3 P6 107.5(6) . . ?
C44 Fe3 C41 66.7(8) . . ?
C44 Fe3 C42 66.9(8) . . ?
C44 Fe3 C43 40.0(7) . . ?
C44 Fe3 C45 41.2(7) . . ?
C45 Fe3 Cl3 123.5(6) . . ?
C45 Fe3 P5 150.6(6) . . ?
C45 Fe3 P6 97.1(6) . . ?
C51 P5 Fe3 109.6(8) . . ?
C51 P5 C59 104.0(10) . . ?
C57 P5 Fe3 118.1(8) . . ?
C57 P5 C51 103.9(10) . . ?
C57 P5 C59 103.2(11) . . ?
C59 P5 Fe3 116.5(8) . . ?
C52 P6 Fe3 108.9(7) . . ?
C53 P6 Fe3 124.0(8) . . ?
C53 P6 C52 101.5(11) . . ?
C53 P6 C55 103.3(11) . . ?
C55 P6 Fe3 117.3(7) . . ?
C55 P6 C52 97.6(11) . . ?
C42 C41 Fe3 69.8(12) . . ?
C42 C41 C45 110.5(19) . . ?
C42 C41 C47 122(2) . . ?
C45 C41 Fe3 71.6(12) . . ?
C45 C41 C47 127(2) . . ?
C47 C41 Fe3 126.5(15) . . ?
C41 C42 Fe3 70.9(13) . . ?
C41 C42 C43 108.4(19) . . ?
C41 C42 C48 127(2) . . ?
C43 C42 Fe3 70.5(11) . . ?
C43 C42 C48 124.1(19) . . ?
C48 C42 Fe3 126.4(15) . . ?
C42 C43 Fe3 70.1(11) . . ?
C42 C43 C44 107.9(17) . . ?
C42 C43 C49 125.1(19) . . ?
C44 C43 Fe3 69.2(11) . . ?
C44 C43 C49 126.1(18) . . ?
C49 C43 Fe3 134.2(15) . . ?
C43 C44 Fe3 70.8(11) . . ?
C43 C44 C45 107.9(16) . . ?
C43 C44 C50 126.3(19) . . ?
C45 C44 Fe3 71.5(10) . . ?
C45 C44 C50 124.8(19) . . ?
C50 C44 Fe3 132.1(15) . . ?
C41 C45 Fe3 69.5(11) . . ?
C41 C45 C44 105.1(17) . . ?
C41 C45 C46 129(2) . . ?
C44 C45 Fe3 67.3(10) . . ?
C44 C45 C46 126(2) . . ?
C46 C45 Fe3 132.8(17) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C41 C47 H47A 109.5 . . ?
C41 C47 H47B 109.5 . . ?
C41 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
P5 C51 H51A 109.1 . . ?
P5 C51 H51B 109.1 . . ?
H51A C51 H51B 107.9 . . ?
C52 C51 P5 112.4(16) . . ?
C52 C51 H51A 109.1 . . ?
C52 C51 H51B 109.1 . . ?
P6 C52 H52A 109.1 . . ?
P6 C52 H52B 109.1 . . ?
C51 C52 P6 112.6(16) . . ?
C51 C52 H52A 109.1 . . ?
C51 C52 H52B 109.1 . . ?
H52A C52 H52B 107.8 . . ?
P6 C53 H53 115.6 . . ?
C54 C53 P6 129(2) . . ?
C54 C53 H53 115.6 . . ?
C53 C54 H54A 120.0 . . ?
C53 C54 H54B 120.0 . . ?
H54A C54 H54B 120.0 . . ?
P6 C55 H55 120.3 . . ?
C56 C55 P6 119(2) . . ?
C56 C55 H55 120.3 . . ?
C55 C56 H56A 120.0 . . ?
C55 C56 H56B 120.0 . . ?
H56A C56 H56B 120.0 . . ?
P5 C57 H57 115.9 . . ?
C58 C57 P5 128.3(18) . . ?
C58 C57 H57 115.9 . . ?
C57 C58 H58A 120.0 . . ?
C57 C58 H58B 120.0 . . ?
H58A C58 H58B 120.0 . . ?
P5 C59 H59 115.0 . . ?
C60 C59 P5 130(2) . . ?
C60 C59 H59 115.0 . . ?
C59 C60 H60A 120.0 . . ?
C59 C60 H60B 120.0 . . ?
H60A C60 H60B 120.0 . . ?
P7 Fe4 Cl4 86.7(2) . . ?
P7 Fe4 P8 84.5(2) . . ?
P8 Fe4 Cl4 89.4(2) . . ?
C61 Fe4 Cl4 124.1(5) . . ?
C61 Fe4 P7 149.0(6) . . ?
C61 Fe4 P8 97.4(6) . . ?
C62 Fe4 Cl4 156.3(5) . . ?
C62 Fe4 P7 111.1(6) . . ?
C62 Fe4 P8 107.2(6) . . ?
C62 Fe4 C61 38.7(7) . . ?
C62 Fe4 C63 38.9(7) . . ?
C63 Fe4 Cl4 128.6(6) . . ?
C63 Fe4 P7 93.2(6) . . ?
C63 Fe4 P8 141.9(6) . . ?
C63 Fe4 C61 66.3(7) . . ?
C64 Fe4 Cl4 93.0(6) . . ?
C64 Fe4 P7 114.2(7) . . ?
C64 Fe4 P8 161.2(7) . . ?
C64 Fe4 C61 66.0(8) . . ?
C64 Fe4 C62 65.9(7) . . ?
C64 Fe4 C63 41.1(7) . . ?
C64 Fe4 C65 38.0(7) . . ?
C65 Fe4 Cl4 90.9(6) . . ?
C65 Fe4 P7 152.0(7) . . ?
C65 Fe4 P8 123.4(7) . . ?
C65 Fe4 C61 40.5(7) . . ?
C65 Fe4 C62 66.0(7) . . ?
C65 Fe4 C63 66.8(8) . . ?
C72 P7 Fe4 109.9(7) . . ?
C72 P7 C79 102.0(10) . . ?
C77 P7 Fe4 120.0(6) . . ?
C77 P7 C72 104.2(9) . . ?
C77 P7 C79 102.3(10) . . ?
C79 P7 Fe4 116.3(7) . . ?
C71 P8 Fe4 109.9(7) . . ?
C73 P8 Fe4 118.4(8) . . ?
C73 P8 C71 98.7(11) . . ?
C75 P8 Fe4 125.2(9) . . ?
C75 P8 C71 100.8(11) . . ?
C75 P8 C73 99.8(11) . . ?
C62 C61 Fe4 69.6(11) . . ?
C62 C61 C65 105.6(17) . . ?
C62 C61 C70 125.9(18) . . ?
C65 C61 Fe4 68.3(11) . . ?
C65 C61 C70 128.3(19) . . ?
C70 C61 Fe4 130.7(15) . . ?
C61 C62 Fe4 71.7(11) . . ?
C61 C62 C69 125.9(19) . . ?
C63 C62 Fe4 70.7(11) . . ?
C63 C62 C61 111.4(15) . . ?
C63 C62 C69 122.6(18) . . ?
C69 C62 Fe4 127.4(13) . . ?
C62 C63 Fe4 70.5(11) . . ?
C62 C63 C64 104.8(17) . . ?
C62 C63 C68 131.1(19) . . ?
C64 C63 Fe4 68.3(10) . . ?
C64 C63 C68 123.4(19) . . ?
C68 C63 Fe4 132.3(15) . . ?
C63 C64 Fe4 70.6(11) . . ?
C63 C64 C67 125(2) . . ?
C65 C64 Fe4 71.7(14) . . ?
C65 C64 C63 110(2) . . ?
C65 C64 C67 126(2) . . ?
C67 C64 Fe4 125.8(14) . . ?
C61 C65 Fe4 71.2(11) . . ?
C61 C65 C66 125(2) . . ?
C64 C65 Fe4 70.3(13) . . ?
C64 C65 C61 108.6(19) . . ?
C64 C65 C66 126(2) . . ?
C66 C65 Fe4 128.8(15) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C62 C69 H69A 109.5 . . ?
C62 C69 H69B 109.5 . . ?
C62 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C61 C70 H70A 109.5 . . ?
C61 C70 H70B 109.5 . . ?
C61 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
P8 C71 H71A 109.2 . . ?
P8 C71 H71B 109.2 . . ?
H71A C71 H71B 107.9 . . ?
C72 C71 P8 112.2(15) . . ?
C72 C71 H71A 109.2 . . ?
C72 C71 H71B 109.2 . . ?
P7 C72 H72A 109.6 . . ?
P7 C72 H72B 109.6 . . ?
C71 C72 P7 110.2(15) . . ?
C71 C72 H72A 109.6 . . ?
C71 C72 H72B 109.6 . . ?
H72A C72 H72B 108.1 . . ?
P8 C73 H73 117.2 . . ?
C74 C73 P8 126(2) . . ?
C74 C73 H73 117.2 . . ?
C73 C74 H74A 120.0 . . ?
C73 C74 H74B 120.0 . . ?
H74A C74 H74B 120.0 . . ?
P8 C75 H75 119.8 . . ?
C76 C75 P8 120(2) . . ?
C76 C75 H75 119.8 . . ?
C75 C76 H76A 120.0 . . ?
C75 C76 H76B 120.0 . . ?
H76A C76 H76B 120.0 . . ?
P7 C77 H77 114.3 . . ?
C78 C77 P7 131.4(17) . . ?
C78 C77 H77 114.3 . . ?
C77 C78 H78A 120.0 . . ?
C77 C78 H78B 120.0 . . ?
H78A C78 H78B 120.0 . . ?
P7 C79 H79 116.9 . . ?
C80 C79 P7 126.1(19) . . ?
C80 C79 H79 116.9 . . ?
C79 C80 H80A 120.0 . . ?
C79 C80 H80B 120.0 . . ?
H80A C80 H80B 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.473(17)
2 0.527(17)

# start Validation Reply Form
_vrf_THETM01_nix2                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal diffracted weakly using 90 s exposures (Cu IuS). Attempts were
made to collect data using other crystals, however similar patterns resulted.
;
_vrf_PLAT090_nix2                
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       3.44 Note  
RESPONSE: The independent unit cell contains 220 atoms; a global RIGU restraint
was used along with DFIX on two vinyl arms that were disordered. This led
to an improvement of data statistics.
;
# end Validation Reply Form
