# 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_exp_2079
_database_code_depnum_ccdc_archive 'CCDC 1952454'
loop_
_audit_author_name
_audit_author_address
'Marta Feliz'
;Instituto de Tecnologia Quimica
Spain
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;
_audit_creation_date             2019-08-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            trans-[FeCl2{(R,R)-Me-DuPhos}2]
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H56 Cl2 Fe P4'
_chemical_formula_sum            'C36 H56 Cl2 Fe P4'
_chemical_formula_weight         739.43
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
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      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   11.05922(16)
_cell_length_b                   11.05922(16)
_cell_length_c                   30.7432(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3760.09(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8041
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      27.3840
_cell_measurement_theta_min      3.6950
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.2219
_exptl_crystal_size_mid          0.1503
_exptl_crystal_size_min          0.0949
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14568
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.608
_diffrn_reflns_theta_min         2.923
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector_area_resol_mean 10.4051
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0302183000
_diffrn_orient_matrix_UB_12      0.0540682000
_diffrn_orient_matrix_UB_13      0.0059645000
_diffrn_orient_matrix_UB_21      0.0560033000
_diffrn_orient_matrix_UB_22      -0.0312807000
_diffrn_orient_matrix_UB_23      -0.0001279000
_diffrn_orient_matrix_UB_31      0.0077812000
_diffrn_orient_matrix_UB_32      0.0146409000
_diffrn_orient_matrix_UB_33      -0.0222891000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.629
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.857
_reflns_number_gt                3617
_reflns_number_total             3945
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1315 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.001(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0267P)²+0.1415P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0604
_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 Ternary CH refined with riding coordinates:
 C6(H6), C8(H8), C10(H10), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C13(H13A,H13B), C15(H15A,H15B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C12(H12)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.58101(3) 0.58101(3) 0.000000 0.01716(12) Uani 1 2 d S T P . .
P1 P 0.63840(6) 0.74343(6) 0.05781(2) 0.02151(16) Uani 1 1 d . . . . .
P2 P 0.41932(6) 0.54556(6) 0.05930(2) 0.01860(14) Uani 1 1 d . . . . .
Cl1 Cl 0.70387(6) 0.44497(6) 0.04033(2) 0.02766(16) Uani 1 1 d . . . . .
C1 C 0.5609(2) 0.7070(2) 0.10897(7) 0.0206(5) Uani 1 1 d . . . . .
C2 C 0.4693(2) 0.6192(2) 0.11030(7) 0.0207(5) Uani 1 1 d . . . . .
C3 C 0.4164(2) 0.5919(2) 0.15048(7) 0.0261(5) Uani 1 1 d . . . . .
H3 H 0.354828 0.534835 0.151882 0.031 Uiso 1 1 calc R . . . .
C4 C 0.5957(2) 0.7649(2) 0.14773(7) 0.0260(6) Uani 1 1 d . . . . .
H4 H 0.654970 0.824479 0.146840 0.031 Uiso 1 1 calc R . . . .
C5 C 0.5435(3) 0.7351(3) 0.18701(8) 0.0293(6) Uani 1 1 d . . . . .
H5 H 0.568459 0.773240 0.212426 0.035 Uiso 1 1 calc R . . . .
C6 C 0.6284(3) 0.9130(3) 0.05571(8) 0.0357(7) Uani 1 1 d . . . . .
H6 H 0.605743 0.940741 0.084866 0.043 Uiso 1 1 calc R . . . .
C8 C 0.2648(2) 0.6102(3) 0.05044(8) 0.0293(7) Uani 1 1 d . . . . .
H8 H 0.243826 0.593791 0.020031 0.035 Uiso 1 1 calc R . . . .
C7 C 0.2219(3) 0.4034(3) 0.07411(9) 0.0401(8) Uani 1 1 d . . . . .
H7A H 0.198213 0.371758 0.045942 0.048 Uiso 1 1 calc R . . . .
H7B H 0.183653 0.354489 0.096385 0.048 Uiso 1 1 calc R . . . .
C10 C 0.8046(2) 0.7442(3) 0.07117(8) 0.0311(7) Uani 1 1 d . . . . .
H10 H 0.845872 0.715637 0.044906 0.037 Uiso 1 1 calc R . . . .
C9 C 0.4154(3) 0.2865(2) 0.05680(8) 0.0368(7) Uani 1 1 d . . . . .
H9A H 0.399260 0.289995 0.026149 0.055 Uiso 1 1 calc GR . . . .
H9B H 0.380669 0.214189 0.068715 0.055 Uiso 1 1 calc GR . . . .
H9C H 0.501208 0.286074 0.061551 0.055 Uiso 1 1 calc GR . . . .
C12 C 0.4548(3) 0.6490(3) 0.18834(8) 0.0321(6) Uani 1 1 d . . . . .
H12 H 0.419746 0.628440 0.214834 0.038 Uiso 1 1 calc R . . . .
C11 C 0.3602(2) 0.3962(2) 0.07895(8) 0.0262(6) Uani 1 1 d . . . . .
H11 H 0.378377 0.390218 0.110076 0.031 Uiso 1 1 calc R . . . .
C14 C 0.2517(3) 0.7456(3) 0.05683(9) 0.0427(8) Uani 1 1 d . . . . .
H14A H 0.274350 0.766387 0.086031 0.064 Uiso 1 1 calc GR . . . .
H14B H 0.169252 0.768744 0.051823 0.064 Uiso 1 1 calc GR . . . .
H14C H 0.303346 0.787199 0.036681 0.064 Uiso 1 1 calc GR . . . .
C13 C 0.1801(3) 0.5325(3) 0.07826(9) 0.0403(8) Uani 1 1 d . . . . .
H13A H 0.183380 0.558137 0.108412 0.048 Uiso 1 1 calc R . . . .
H13B H 0.097394 0.540313 0.068089 0.048 Uiso 1 1 calc R . . . .
C15 C 0.7595(3) 0.9531(3) 0.04778(9) 0.0469(9) Uani 1 1 d . . . . .
H15A H 0.780738 0.941690 0.017443 0.056 Uiso 1 1 calc R . . . .
H15B H 0.768764 1.038049 0.054867 0.056 Uiso 1 1 calc R . . . .
C16 C 0.8407(3) 0.8773(3) 0.07641(9) 0.0443(8) Uani 1 1 d . . . . .
H16A H 0.831931 0.901731 0.106542 0.053 Uiso 1 1 calc R . . . .
H16B H 0.924478 0.888328 0.067982 0.053 Uiso 1 1 calc R . . . .
C17 C 0.8486(3) 0.6629(3) 0.10804(8) 0.0407(8) Uani 1 1 d . . . . .
H17A H 0.819148 0.693418 0.135294 0.061 Uiso 1 1 calc GR . . . .
H17B H 0.935376 0.662008 0.108379 0.061 Uiso 1 1 calc GR . . . .
H17C H 0.818915 0.582275 0.103644 0.061 Uiso 1 1 calc GR . . . .
C18 C 0.5369(3) 0.9649(3) 0.02422(9) 0.0496(9) Uani 1 1 d . . . . .
H18A H 0.551129 0.932452 -0.004290 0.074 Uiso 1 1 calc GR . . . .
H18B H 0.544824 1.051288 0.023417 0.074 Uiso 1 1 calc GR . . . .
H18C H 0.456835 0.943789 0.033565 0.074 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
Fe1 P1 2.6055(7) . ?
Fe1 P1 2.6054(7) 7 ?
Fe1 P2 2.5836(7) . ?
Fe1 P2 2.5837(7) 7 ?
Fe1 Cl1 2.3763(6) . ?
Fe1 Cl1 2.3763(6) 7 ?
P1 C1 1.836(2) . ?
P1 C6 1.880(3) . ?
P1 C10 1.883(3) . ?
P2 C2 1.851(2) . ?
P2 C8 1.872(3) . ?
P2 C11 1.877(3) . ?
C1 C2 1.405(3) . ?
C1 C4 1.406(3) . ?
C2 C3 1.399(3) . ?
C3 C12 1.390(3) . ?
C4 C5 1.378(4) . ?
C5 C12 1.368(4) . ?
C6 C15 1.536(4) . ?
C6 C18 1.513(4) . ?
C8 C14 1.517(4) . ?
C8 C13 1.532(4) . ?
C7 C11 1.539(4) . ?
C7 C13 1.506(4) . ?
C10 C16 1.534(4) . ?
C10 C17 1.526(4) . ?
C9 C11 1.519(4) . ?
C15 C16 1.511(5) . ?

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 P1 97.44(3) 7 . ?
P2 Fe1 P1 174.57(2) . 7 ?
P2 Fe1 P1 77.99(2) 7 7 ?
P2 Fe1 P1 174.56(2) 7 . ?
P2 Fe1 P1 77.99(2) . . ?
P2 Fe1 P2 106.73(3) . 7 ?
Cl1 Fe1 P1 86.63(2) . . ?
Cl1 Fe1 P1 96.66(2) . 7 ?
Cl1 Fe1 P1 86.64(2) 7 7 ?
Cl1 Fe1 P1 96.66(2) 7 . ?
Cl1 Fe1 P2 86.07(2) . . ?
Cl1 Fe1 P2 90.96(2) 7 . ?
Cl1 Fe1 P2 86.07(2) 7 7 ?
Cl1 Fe1 P2 90.96(2) . 7 ?
Cl1 Fe1 Cl1 175.03(4) . 7 ?
C1 P1 Fe1 108.64(8) . . ?
C1 P1 C6 102.75(12) . . ?
C1 P1 C10 105.63(11) . . ?
C6 P1 Fe1 130.53(9) . . ?
C6 P1 C10 93.49(13) . . ?
C10 P1 Fe1 112.92(9) . . ?
C2 P2 Fe1 108.93(8) . . ?
C2 P2 C8 103.15(11) . . ?
C2 P2 C11 102.63(11) . . ?
C8 P2 Fe1 118.10(8) . . ?
C8 P2 C11 93.73(12) . . ?
C11 P2 Fe1 127.00(8) . . ?
C2 C1 P1 120.89(17) . . ?
C2 C1 C4 119.2(2) . . ?
C4 C1 P1 119.92(19) . . ?
C1 C2 P2 119.67(17) . . ?
C3 C2 P2 121.9(2) . . ?
C3 C2 C1 118.4(2) . . ?
C12 C3 C2 120.9(3) . . ?
C5 C4 C1 121.3(3) . . ?
C12 C5 C4 119.5(2) . . ?
C15 C6 P1 103.8(2) . . ?
C18 C6 P1 116.1(2) . . ?
C18 C6 C15 114.8(2) . . ?
C14 C8 P2 116.4(2) . . ?
C14 C8 C13 115.0(2) . . ?
C13 C8 P2 105.23(18) . . ?
C13 C7 C11 110.3(2) . . ?
C16 C10 P1 106.3(2) . . ?
C17 C10 P1 118.09(19) . . ?
C17 C10 C16 113.8(2) . . ?
C5 C12 C3 120.6(2) . . ?
C7 C11 P2 105.60(19) . . ?
C9 C11 P2 114.74(18) . . ?
C9 C11 C7 113.5(2) . . ?
C7 C13 C8 107.2(2) . . ?
C16 C15 C6 108.0(2) . . ?
C15 C16 C10 108.5(2) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6 -12 -20 0.0474 -6.0000 -12.0000 -20.0000 -0.9494 0.0419 0.2234
6 12 20 0.0474 6.0000 12.0000 20.0000 0.9494 -0.0419 -0.2234
-6 -12 22 0.0832 -6.0000 -12.0000 22.0001 -0.6989 0.0365 -0.7127
7 14 -7 0.0595 7.0000 14.0000 -7.0000 0.9267 -0.0450 0.4155
9 -10 23 0.0616 9.0000 -10.0000 23.0001 -0.1315 0.8139 -0.5890
-11 6 24 0.0602 -11.0000 6.0000 24.0001 0.1352 -0.8068 -0.5327
-12 10 -4 0.0706 -12.0000 10.0000 -4.0000 0.1542 -0.9843 0.1422
1 4 -42 0.0995 1.0000 4.0000 -42.0001 -0.0040 -0.0637 1.0025
12 -10 -2 0.0746 12.0000 -10.0000 -2.0000 -0.1900 0.9851 -0.0085
-7 -13 -9 0.0431 -7.0000 -13.0000 -9.0000 -0.9681 0.0158 -0.0442
14 5 11 0.0581 14.0000 5.0000 11.0000 0.7590 0.6262 -0.0630
-14 -4 -15 0.0569 -14.0000 -4.0000 -15.0000 -0.7288 -0.6570 0.1668
-3 15 11 0.0464 -3.0000 15.0000 11.0000 0.7860 -0.6386 -0.0489
3 -10 -31 0.0800 3.0000 -10.0000 -31.0001 -0.6349 0.4848 0.5679

_olex2_date_sample_data_collection 2013-09-18
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane'
####################################################################### 
# 
# 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_str1816
_database_code_depnum_ccdc_archive 'CCDC 1952456'
loop_
_audit_author_name
_audit_author_address
'Marta Feliz'
;Instituto de Tecnologia Quimica
Spain
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;
_audit_creation_date             2019-08-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[FeCl{(R,R)-Me-DuPhos}2](BF4)'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H56 Cl Fe P4, B F4'
_chemical_formula_sum            'C36 H56 B Cl F4 Fe P4'
_chemical_formula_weight         790.79
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H96 P12 B F4 I Fe '
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'
Cl Cl 0.1484 0.1585 '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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   14.8107(3)
_cell_length_b                   16.8676(4)
_cell_length_c                   15.5365(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3881.34(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17631
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5710
_cell_measurement_theta_min      3.2120
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.3475
_exptl_crystal_size_mid          0.2515
_exptl_crystal_size_min          0.1435
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33898
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        23.998
_diffrn_reflns_theta_max         23.998
_diffrn_reflns_theta_min         2.779
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4051
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -46.00   24.00   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.1253   80.0000  136.0000 100

#__ type_ start__ end____ width___ exp.time_
  2 omega -100.00  -55.90   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.1253  178.0000  120.0000 63

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00   29.70   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.1253  -99.0000  -30.0000 71

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   29.70   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.1253  -99.0000  150.0000 71

#__ type_ start__ end____ width___ exp.time_
  5 omega   34.00   99.10   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0628 -178.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
  6 omega  -14.00   87.50   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0628   37.0000   90.0000 145

#__ type_ start__ end____ width___ exp.time_
  7 omega   35.00   81.20   0.7000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       12.0628  178.0000   90.0000 66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0436310000
_diffrn_orient_matrix_UB_12      -0.0089887000
_diffrn_orient_matrix_UB_13      -0.0160604000
_diffrn_orient_matrix_UB_21      -0.0171894000
_diffrn_orient_matrix_UB_22      -0.0349345000
_diffrn_orient_matrix_UB_23      -0.0194453000
_diffrn_orient_matrix_UB_31      -0.0096349000
_diffrn_orient_matrix_UB_32      0.0216353000
_diffrn_orient_matrix_UB_33      -0.0380587000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.786
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5728
_reflns_number_total             6074
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 2405 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6074
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²+3.6528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1142
_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. Others
 Fixed Sof: F1(0.61) F2(0.59) F3(0.63) F4(0.41) F5(0.7) F0AA(0.37) F6(0.3)
 F7(0.39)
3.a Ternary CH refined with riding coordinates:
 C6(H6), C7(H7), C10(H10), C11(H11), C14(H14), C16(H16), C19(H19), C22(H22)
3.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C8(H8A,H8B), C12(H12A,H12B), C13(H13A,H13B), C17(H17A,H17B),
 C18(H18A,H18B), C20(H20A,H20B), C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C2AA(H2AA), C4(H4), C15(H15), C28(H28), C31(H31), C29(H29), C30(H30)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C32(H32A,H32B,
 H32C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C), C36(H36A,H36B,H36C), C35(H35A,
 H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.37006(5) 0.13555(4) 0.20662(5) 0.0303(2) Uani 1 1 d . . . . .
P1 P 0.32517(10) 0.23282(8) 0.29903(10) 0.0335(3) Uani 1 1 d . . . . .
P2 P 0.41196(10) 0.10503(9) 0.06871(9) 0.0323(3) Uani 1 1 d . . . . .
P3 P 0.21800(9) 0.11605(8) 0.18664(9) 0.0327(3) Uani 1 1 d . . . . .
P4 P 0.52260(10) 0.14634(9) 0.23253(9) 0.0345(3) Uani 1 1 d . . . . .
Cl1 Cl 0.37468(14) 0.01920(11) 0.27949(15) 0.0759(6) Uani 1 1 d . . . . .
C0AA C 0.5829(4) 0.0987(3) 0.1436(4) 0.0374(13) Uani 1 1 d . . . . .
C1AA C 0.5336(4) 0.0852(3) 0.0675(4) 0.0353(13) Uani 1 1 d . . . . .
C5 C 0.6750(4) 0.0827(4) 0.1427(4) 0.0468(16) Uani 1 1 d . . . . .
H5 H 0.708786 0.091023 0.192312 0.056 Uiso 1 1 calc R . . . .
C2AA C 0.5777(4) 0.0577(4) -0.0058(4) 0.0427(14) Uani 1 1 d . . . . .
H2AA H 0.545218 0.049809 -0.056327 0.051 Uiso 1 1 calc R . . . .
C4 C 0.7170(4) 0.0549(4) 0.0701(5) 0.0536(17) Uani 1 1 d . . . . .
H4 H 0.778651 0.044657 0.071168 0.064 Uiso 1 1 calc R . . . .
C6 C 0.3586(4) 0.0171(3) 0.0168(4) 0.0397(13) Uani 1 1 d . . . . .
H6 H 0.296466 0.015215 0.038435 0.048 Uiso 1 1 calc R . . . .
C9 C 0.4018(5) 0.3679(4) 0.3584(4) 0.0516(16) Uani 1 1 d . . . . .
H9A H 0.464516 0.360119 0.342352 0.062 Uiso 1 1 calc R . . . .
H9B H 0.392854 0.423798 0.370476 0.062 Uiso 1 1 calc R . . . .
C8 C 0.3801(5) 0.3195(4) 0.4375(4) 0.0536(17) Uani 1 1 d . . . . .
H8A H 0.322732 0.335855 0.461706 0.064 Uiso 1 1 calc R . . . .
H8B H 0.426635 0.326417 0.480799 0.064 Uiso 1 1 calc R . . . .
C7 C 0.3757(4) 0.2322(4) 0.4087(4) 0.0414(13) Uani 1 1 d . . . . .
H7 H 0.438144 0.213942 0.402312 0.050 Uiso 1 1 calc R . . . .
C10 C 0.3406(4) 0.3424(3) 0.2847(4) 0.0436(14) Uani 1 1 d . . . . .
H10 H 0.281604 0.366648 0.295764 0.052 Uiso 1 1 calc R . . . .
C11 C 0.1618(4) 0.1649(4) 0.0936(4) 0.0404(14) Uani 1 1 d . . . . .
H11 H 0.202612 0.159523 0.044291 0.049 Uiso 1 1 calc R . . . .
C12 C 0.0787(4) 0.1149(4) 0.0740(4) 0.0544(17) Uani 1 1 d . . . . .
H12A H 0.029764 0.129148 0.112502 0.065 Uiso 1 1 calc R . . . .
H12B H 0.059067 0.123872 0.015304 0.065 Uiso 1 1 calc R . . . .
C14 C 0.1538(4) 0.0200(4) 0.1718(4) 0.0430(14) Uani 1 1 d . . . . .
H14 H 0.106919 0.020303 0.216290 0.052 Uiso 1 1 calc R . . . .
C13 C 0.1035(5) 0.0298(4) 0.0863(4) 0.0543(17) Uani 1 1 d . . . . .
H13A H 0.141549 0.012366 0.039145 0.065 Uiso 1 1 calc R . . . .
H13B H 0.049310 -0.002536 0.086493 0.065 Uiso 1 1 calc R . . . .
C16 C 0.5885(4) 0.1130(4) 0.3309(4) 0.0484(15) Uani 1 1 d . . . . .
H16 H 0.636016 0.077745 0.309517 0.058 Uiso 1 1 calc R . . . .
C19 C 0.5767(4) 0.2460(4) 0.2322(4) 0.0450(15) Uani 1 1 d . . . . .
H19 H 0.534945 0.282385 0.261147 0.054 Uiso 1 1 calc R . . . .
C17 C 0.6368(6) 0.1880(5) 0.3634(5) 0.067(2) Uani 1 1 d . . . . .
H17A H 0.597747 0.216687 0.402647 0.080 Uiso 1 1 calc R . . . .
H17B H 0.691226 0.173282 0.394282 0.080 Uiso 1 1 calc R . . . .
C15 C 0.6690(4) 0.0420(4) -0.0043(4) 0.0484(16) Uani 1 1 d . . . . .
H15 H 0.697867 0.022805 -0.053245 0.058 Uiso 1 1 calc R . . . .
C18 C 0.6607(5) 0.2399(4) 0.2887(5) 0.0606(19) Uani 1 1 d . . . . .
H18A H 0.710348 0.216997 0.256420 0.073 Uiso 1 1 calc R . . . .
H18B H 0.678766 0.292047 0.308686 0.073 Uiso 1 1 calc R . . . .
C22 C 0.3975(4) 0.1697(4) -0.0288(4) 0.0444(15) Uani 1 1 d . . . . .
H22 H 0.456593 0.171455 -0.057098 0.053 Uiso 1 1 calc R . . . .
C20 C 0.3515(5) 0.0354(4) -0.0791(4) 0.0524(17) Uani 1 1 d . . . . .
H20A H 0.407023 0.020533 -0.108046 0.063 Uiso 1 1 calc R . . . .
H20B H 0.302249 0.005561 -0.104393 0.063 Uiso 1 1 calc R . . . .
C21 C 0.3349(5) 0.1230(4) -0.0897(4) 0.0543(17) Uani 1 1 d . . . . .
H21A H 0.272361 0.135019 -0.076460 0.065 Uiso 1 1 calc R . . . .
H21B H 0.346437 0.138464 -0.148796 0.065 Uiso 1 1 calc R . . . .
C23 C 0.2039(4) 0.2239(3) 0.3184(4) 0.0383(13) Uani 1 1 d . . . . .
C24 C 0.1577(4) 0.1641(3) 0.2759(4) 0.0381(13) Uani 1 1 d . . . . .
C25 C 0.3710(5) 0.3722(3) 0.1964(4) 0.0548(16) Uani 1 1 d . . . . .
H25A H 0.428962 0.350117 0.182755 0.082 Uiso 1 1 calc GR . . . .
H25B H 0.375127 0.429005 0.197325 0.082 Uiso 1 1 calc GR . . . .
H25C H 0.327862 0.356237 0.153622 0.082 Uiso 1 1 calc GR . . . .
C26 C 0.3693(5) 0.2544(4) -0.0163(4) 0.0547(17) Uani 1 1 d . . . . .
H26A H 0.312035 0.255974 0.012691 0.082 Uiso 1 1 calc GR . . . .
H26B H 0.363974 0.279848 -0.071321 0.082 Uiso 1 1 calc GR . . . .
H26C H 0.413683 0.281472 0.017745 0.082 Uiso 1 1 calc GR . . . .
C27 C 0.5947(5) 0.2801(4) 0.1431(5) 0.0600(19) Uani 1 1 d . . . . .
H27A H 0.643703 0.251885 0.116692 0.090 Uiso 1 1 calc GR . . . .
H27B H 0.610305 0.335190 0.148125 0.090 Uiso 1 1 calc GR . . . .
H27C H 0.541522 0.274851 0.108244 0.090 Uiso 1 1 calc GR . . . .
C28 C 0.0654(4) 0.1541(4) 0.2910(4) 0.0485(15) Uani 1 1 d . . . . .
H28 H 0.034158 0.113586 0.263448 0.058 Uiso 1 1 calc R . . . .
C31 C 0.1568(5) 0.2741(4) 0.3739(4) 0.0552(18) Uani 1 1 d . . . . .
H31 H 0.187387 0.314750 0.401931 0.066 Uiso 1 1 calc R . . . .
C29 C 0.0205(4) 0.2042(5) 0.3466(5) 0.0594(19) Uani 1 1 d . . . . .
H29 H -0.040941 0.197173 0.356343 0.071 Uiso 1 1 calc R . . . .
C30 C 0.0657(5) 0.2642(5) 0.3875(5) 0.063(2) Uani 1 1 d . . . . .
H30 H 0.034854 0.298111 0.424384 0.076 Uiso 1 1 calc R . . . .
C32 C 0.1428(5) 0.2526(4) 0.1043(5) 0.0571(18) Uani 1 1 d . . . . .
H32A H 0.094386 0.259760 0.144675 0.086 Uiso 1 1 calc GR . . . .
H32B H 0.125893 0.274851 0.049750 0.086 Uiso 1 1 calc GR . . . .
H32C H 0.195970 0.278779 0.125252 0.086 Uiso 1 1 calc GR . . . .
C34 C 0.2009(5) -0.0603(3) 0.1805(4) 0.0496(16) Uani 1 1 d . . . . .
H34A H 0.241989 -0.067467 0.133391 0.074 Uiso 1 1 calc GR . . . .
H34B H 0.156516 -0.101801 0.179790 0.074 Uiso 1 1 calc GR . . . .
H34C H 0.233599 -0.062030 0.233803 0.074 Uiso 1 1 calc GR . . . .
C33 C 0.3998(5) -0.0622(4) 0.0379(5) 0.0537(17) Uani 1 1 d . . . . .
H33A H 0.459659 -0.064852 0.014377 0.081 Uiso 1 1 calc GR . . . .
H33B H 0.363446 -0.103584 0.013458 0.081 Uiso 1 1 calc GR . . . .
H33C H 0.402523 -0.068641 0.099216 0.081 Uiso 1 1 calc GR . . . .
C36 C 0.5422(5) 0.0681(5) 0.4048(5) 0.062(2) Uani 1 1 d . . . . .
H36A H 0.492675 0.099002 0.426290 0.093 Uiso 1 1 calc GR . . . .
H36B H 0.584922 0.059108 0.450214 0.093 Uiso 1 1 calc GR . . . .
H36C H 0.520122 0.018144 0.383975 0.093 Uiso 1 1 calc GR . . . .
C35 C 0.3303(5) 0.1768(5) 0.4737(4) 0.0610(19) Uani 1 1 d . . . . .
H35A H 0.273080 0.198576 0.490471 0.091 Uiso 1 1 calc GR . . . .
H35B H 0.368196 0.171437 0.523510 0.091 Uiso 1 1 calc GR . . . .
H35C H 0.321286 0.125718 0.447894 0.091 Uiso 1 1 calc GR . . . .
B1 B 0.8835(10) 0.0045(8) 0.2490(9) 0.100(4) Uiso 1 1 d . . . . .
F1 F 0.9655(7) -0.0360(6) 0.2801(6) 0.092(3) Uiso 0.61 1 d . . P A .
F2 F 0.8821(8) 0.0789(7) 0.2161(8) 0.111(3) Uiso 0.59 1 d . . P A 1
F3 F 0.8182(9) -0.0498(8) 0.2662(8) 0.129(4) Uiso 0.63 1 d . . P A 1
F4 F 0.8540(15) 0.0635(12) 0.3017(14) 0.154(7) Uiso 0.41 1 d . . P A 2
F5 F 0.8857(9) -0.0399(8) 0.1638(8) 0.158(4) Uiso 0.7 1 d . . P A 1
F0AA F 0.7982(10) -0.0056(9) 0.2866(10) 0.087(4) Uiso 0.37 1 d . . P A 2
F6 F 0.9055(11) 0.0456(10) 0.1803(11) 0.077(4) Uiso 0.3 1 d . . P A 2
F7 F 0.9490(8) -0.0009(8) 0.3018(8) 0.070(3) Uiso 0.39 1 d . . P A .


_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 P1 2.2793(16) . ?
Fe1 P2 2.2893(16) . ?
Fe1 P3 2.2971(16) . ?
Fe1 P4 2.3021(16) . ?
Fe1 Cl1 2.2666(18) . ?
P1 C7 1.861(6) . ?
P1 C10 1.876(5) . ?
P1 C23 1.828(6) . ?
P2 C1AA 1.833(6) . ?
P2 C6 1.863(6) . ?
P2 C22 1.879(6) . ?
P3 C11 1.860(6) . ?
P3 C14 1.893(6) . ?
P3 C24 1.837(6) . ?
P4 C0AA 1.830(6) . ?
P4 C16 1.899(6) . ?
P4 C19 1.863(6) . ?
C0AA C1AA 1.409(8) . ?
C0AA C5 1.391(9) . ?
C1AA C2AA 1.392(8) . ?
C5 C4 1.371(9) . ?
C2AA C15 1.377(9) . ?
C4 C15 1.374(9) . ?
C6 C20 1.526(9) . ?
C6 C33 1.506(9) . ?
C9 C8 1.511(9) . ?
C9 C10 1.522(9) . ?
C8 C7 1.540(8) . ?
C7 C35 1.531(9) . ?
C10 C25 1.529(9) . ?
C11 C12 1.523(9) . ?
C11 C32 1.515(9) . ?
C12 C13 1.493(10) . ?
C14 C13 1.533(9) . ?
C14 C34 1.529(9) . ?
C16 C17 1.540(10) . ?
C16 C36 1.536(10) . ?
C19 C18 1.527(9) . ?
C19 C27 1.522(9) . ?
C17 C18 1.496(11) . ?
C22 C21 1.541(9) . ?
C22 C26 1.501(9) . ?
C20 C21 1.506(10) . ?
C23 C24 1.386(8) . ?
C23 C31 1.395(8) . ?
C24 C28 1.398(9) . ?
C28 C29 1.379(9) . ?
C31 C30 1.377(10) . ?
C29 C30 1.369(10) . ?
B1 F1 1.473(17) . ?
B1 F2 1.356(17) . ?
B1 F3 1.359(17) . ?
B1 F4 1.36(2) . ?
B1 F5 1.521(18) . ?
B1 F0AA 1.40(2) . ?
B1 F6 1.31(2) . ?
B1 F7 1.273(17) . ?
F1 F7 0.724(13) . ?
F4 F0AA 1.45(2) . ?
F4 F7 1.78(2) . ?

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 P2 146.15(6) . . ?
P1 Fe1 P3 84.39(6) . . ?
P1 Fe1 P4 96.85(6) . . ?
P2 Fe1 P3 96.14(6) . . ?
P2 Fe1 P4 85.15(6) . . ?
P3 Fe1 P4 175.68(6) . . ?
Cl1 Fe1 P1 108.51(8) . . ?
Cl1 Fe1 P2 105.34(8) . . ?
Cl1 Fe1 P3 88.46(7) . . ?
Cl1 Fe1 P4 87.22(7) . . ?
C7 P1 Fe1 117.1(2) . . ?
C7 P1 C10 93.7(3) . . ?
C10 P1 Fe1 126.8(2) . . ?
C23 P1 Fe1 109.33(19) . . ?
C23 P1 C7 104.1(3) . . ?
C23 P1 C10 102.8(3) . . ?
C1AA P2 Fe1 108.51(19) . . ?
C1AA P2 C6 105.5(3) . . ?
C1AA P2 C22 102.1(3) . . ?
C6 P2 Fe1 118.0(2) . . ?
C6 P2 C22 93.7(3) . . ?
C22 P2 Fe1 126.4(2) . . ?
C11 P3 Fe1 118.7(2) . . ?
C11 P3 C14 93.4(3) . . ?
C14 P3 Fe1 129.1(2) . . ?
C24 P3 Fe1 108.12(19) . . ?
C24 P3 C11 100.0(3) . . ?
C24 P3 C14 103.0(3) . . ?
C0AA P4 Fe1 108.17(19) . . ?
C0AA P4 C16 103.1(3) . . ?
C0AA P4 C19 100.6(3) . . ?
C16 P4 Fe1 128.4(2) . . ?
C19 P4 Fe1 119.5(2) . . ?
C19 P4 C16 92.8(3) . . ?
C1AA C0AA P4 116.9(4) . . ?
C5 C0AA P4 124.9(5) . . ?
C5 C0AA C1AA 117.9(6) . . ?
C0AA C1AA P2 118.1(4) . . ?
C2AA C1AA P2 122.1(4) . . ?
C2AA C1AA C0AA 119.9(5) . . ?
C4 C5 C0AA 121.3(6) . . ?
C15 C2AA C1AA 120.7(6) . . ?
C5 C4 C15 120.8(6) . . ?
C20 C6 P2 106.9(4) . . ?
C33 C6 P2 116.2(4) . . ?
C33 C6 C20 114.8(5) . . ?
C8 C9 C10 109.4(5) . . ?
C9 C8 C7 106.9(5) . . ?
C8 C7 P1 106.1(4) . . ?
C35 C7 P1 115.5(4) . . ?
C35 C7 C8 114.2(5) . . ?
C9 C10 P1 105.2(4) . . ?
C9 C10 C25 114.0(5) . . ?
C25 C10 P1 117.8(4) . . ?
C12 C11 P3 105.7(4) . . ?
C32 C11 P3 115.5(5) . . ?
C32 C11 C12 114.4(5) . . ?
C13 C12 C11 108.0(5) . . ?
C13 C14 P3 104.9(4) . . ?
C34 C14 P3 121.3(4) . . ?
C34 C14 C13 113.2(5) . . ?
C12 C13 C14 109.5(5) . . ?
C17 C16 P4 105.0(5) . . ?
C36 C16 P4 121.2(5) . . ?
C36 C16 C17 111.6(6) . . ?
C18 C19 P4 106.7(5) . . ?
C27 C19 P4 114.8(4) . . ?
C27 C19 C18 113.9(6) . . ?
C18 C17 C16 109.7(6) . . ?
C4 C15 C2AA 119.4(6) . . ?
C17 C18 C19 107.0(6) . . ?
C21 C22 P2 105.5(4) . . ?
C26 C22 P2 118.7(4) . . ?
C26 C22 C21 113.5(5) . . ?
C21 C20 C6 108.4(5) . . ?
C20 C21 C22 109.6(5) . . ?
C24 C23 P1 117.8(4) . . ?
C24 C23 C31 119.4(5) . . ?
C31 C23 P1 122.9(5) . . ?
C23 C24 P3 116.2(4) . . ?
C23 C24 C28 119.3(5) . . ?
C28 C24 P3 123.3(5) . . ?
C29 C28 C24 120.2(6) . . ?
C30 C31 C23 120.7(6) . . ?
C30 C29 C28 120.5(6) . . ?
C29 C30 C31 119.9(7) . . ?
F1 B1 F5 92.3(10) . . ?
F2 B1 F1 124.4(12) . . ?
F2 B1 F3 133.4(14) . . ?
F2 B1 F5 97.3(11) . . ?
F3 B1 F1 102.1(11) . . ?
F3 B1 F5 81.6(11) . . ?
F4 B1 F1 114.0(15) . . ?
F4 B1 F0AA 63.2(13) . . ?
F0AA B1 F1 123.4(12) . . ?
F6 B1 F1 107.8(13) . . ?
F6 B1 F4 100.5(15) . . ?
F6 B1 F0AA 128.7(15) . . ?
F7 B1 F1 29.4(7) . . ?
F7 B1 F2 108.7(13) . . ?
F7 B1 F3 111.6(13) . . ?
F7 B1 F4 84.8(15) . . ?
F7 B1 F5 120.6(13) . . ?
F7 B1 F0AA 114.2(13) . . ?
F7 B1 F6 111.8(14) . . ?
F7 F1 B1 59.8(14) . . ?
B1 F4 F0AA 59.8(12) . . ?
B1 F4 F7 45.5(10) . . ?
F0AA F4 F7 87.7(13) . . ?
B1 F0AA F4 57.0(11) . . ?
B1 F7 F4 49.7(10) . . ?
F1 F7 B1 90.8(17) . . ?
F1 F7 F4 140.0(19) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-19 4 8 0.0730 -19.0000 4.0000 8.0000 -0.9934 0.0313 -0.0349
19 -4 -8 0.0730 19.0000 -4.0000 -8.0000 0.9934 -0.0313 0.0349
-17 12 -7 0.1137 -17.0000 12.0000 -7.0000 -0.7372 0.0091 0.6898
17 -12 7 0.1137 17.0000 -12.0000 7.0000 0.7372 -0.0091 -0.6898
0 24 -2 0.0925 -0.0000 24.0000 -2.0000 -0.1836 -0.7995 0.5954
-1 -24 -2 0.1424 -1.0000 -24.0000 -2.0000 0.2042 0.8945 -0.4335
-5 -3 -21 0.1877 -5.0000 -3.0000 -21.0000 0.1461 0.5991 0.7825
5 5 21 0.1278 5.0000 5.0000 21.0000 -0.1641 -0.6690 -0.7392
4 -12 18 0.1708 4.0000 -12.0000 18.0000 -0.0067 0.0004 -0.9832
3 21 11 0.1161 3.0000 21.0000 11.0000 -0.2345 -0.9991 0.0068
-2 -23 -6 0.1380 -2.0000 -23.0000 -6.0000 0.2158 0.9545 -0.2500
-2 21 -10 0.1155 -2.0000 21.0000 -10.0000 -0.1154 -0.5048 0.8542
-17 -11 6 0.1002 -17.0000 -11.0000 6.0000 -0.7392 0.5598 -0.3025
-20 -6 -2 0.1156 -20.0000 -6.0000 -2.0000 -0.7866 0.5923 0.1390
15 14 -7 0.0816 15.0000 14.0000 -7.0000 0.6410 -0.6108 0.4248
18 1 11 0.0911 18.0000 1.0000 11.0000 0.5997 -0.5582 -0.5704
19 6 6 0.0772 19.0000 6.0000 6.0000 0.6787 -0.6529 -0.2816
11 16 -12 0.1008 11.0000 16.0000 -12.0000 0.5288 -0.5147 0.6969
20 -2 -7 0.0631 20.0000 -2.0000 -7.0000 1.0030 -0.1378 0.0304
17 2 -12 0.0745 17.0000 2.0000 -12.0000 0.9165 -0.1287 0.3362
16 -10 -11 0.0881 16.0000 -10.0000 -11.0000 0.9646 0.2882 0.0481
17 -14 -3 0.1017 17.0000 -14.0000 -3.0000 0.9157 0.2552 -0.3525

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CD2Cl2'
####################################################################### 
# 
# 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_str1832
_database_code_depnum_ccdc_archive 'CCDC 1952457'
loop_
_audit_author_name
_audit_author_address
'Marta Feliz'
;Instituto de Tecnologia Quimica
Spain
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;
_audit_creation_date             2019-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            cappa-[FeI{(R,R)-Me-DuPhos}2]I2Â.H2O
_chemical_formula_moiety         'C36 H56 Fe I P4, I, H2 O'
_chemical_formula_sum            'C36 H58 Fe I2 O P4'
_chemical_formula_weight         940.35
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H I Fe P'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.3411(3)
_cell_length_b                   20.8867(4)
_cell_length_c                   17.3185(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.587(2)
_cell_angle_gamma                90
_cell_volume                     3987.58(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33222
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      28.9840
_cell_measurement_theta_min      3.5150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.114
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull light red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -4 23 0.0378
16 -2 -6 0.1358
-16 2 4 0.0782
0 4 -23 0.0226
8 -17 -18 0.0763
-15 0 13 0.0647
0 13 21 0.0257
-13 -10 -7 0.0697
-2 25 -12 0.0282
1 -16 20 0.0504

_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.064
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.0000 -4.0001 23.0000 -0.9150 0.3157 0.2328
16.0000 -2.0000 -6.0000 -0.2719 0.1124 -0.9588
-16.0000 2.0000 4.0000 0.3509 -0.1277 0.9337
0.0000 4.0001 -23.0000 0.8824 -0.3100 -0.2880
8.0000 -17.0000 -18.0000 0.5583 0.4747 -0.6729
-15.0000 -0.0000 13.0000 -0.0242 0.0138 0.9911
-0.0000 12.9999 21.0000 -0.9119 -0.2724 0.2680
-13.0000 -10.0000 -7.0000 0.7639 0.2053 0.6262
-2.0000 25.0001 -12.0000 0.3793 -0.9375 -0.0330
1.0000 -16.0001 20.0000 -0.7199 0.6930 0.1914

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            70382
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.000
_diffrn_reflns_theta_max         24.000
_diffrn_reflns_theta_min         2.850
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4051
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  62.60   0.70   20.00    --  -11.13  57.00 120.00  148
  2  ω    -20.00  29.70   0.70   20.00    --  -11.13 -99.00-150.00   71
  3  ω    -20.00  29.70   0.70   20.00    --  -11.13 -99.00 -90.00   71
  4  ω    -14.00  87.50   0.70   20.00    --   12.06  37.00-180.00  145
  5  ω    -64.00  37.50   0.70   20.00    --   12.06 -37.00   0.00  145
  6  ω    -18.00  85.60   0.70   20.00    --   12.06  57.00  90.00  148
  7  ω    -67.00  45.00   0.70   20.00    --   12.06 -77.00 -30.00  160
  8  ω    -41.00  62.60   0.70   20.00    --  -11.13  57.00-180.00  148
  9  ω    -20.00  29.70   0.70   20.00    --  -11.13 -99.00-180.00   71
 10  ω    -70.00 -44.10   0.70   20.00    --  -11.13 127.00-179.45   37
 11  ω   -100.00 -55.90   0.70   20.00    --  -11.13 178.00 120.00   63
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0325972000
_diffrn_orient_matrix_UB_12      -0.0063827000
_diffrn_orient_matrix_UB_13      -0.0394738000
_diffrn_orient_matrix_UB_21      0.0057324000
_diffrn_orient_matrix_UB_22      -0.0333565000
_diffrn_orient_matrix_UB_23      0.0076763000
_diffrn_orient_matrix_UB_31      -0.0551745000
_diffrn_orient_matrix_UB_32      0.0003030000
_diffrn_orient_matrix_UB_33      0.0125735000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                11976
_reflns_number_total             12484
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Flack x determined using 5583 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.025(5)
_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     823
_refine_ls_number_reflns         12484
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+2.0210P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0542
_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, All O(H,H) groups
2. Others
 Fixed Sof: I3(0.6) I4(0.805) I5(0.195) I6(0.4)
3.a Free rotating group:
 O1(H1A,H1B), O0AA(H0AA,H0AB)
3.b Ternary CH refined with riding coordinates:
 C1(H1), C3(H3), C5(H5), C8(H8), C9(H9), C12(H12), C13(H13), C15(H15),
 C16(H16), C20(H20), C25(H25), C31(H31), C29(H29), C39(H39), C51(H51), C57(H57)
3.c Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C35(H35A,H35B), C34(H34A,H34B), C37(H37A,
 H37B), C43(H43A,H43B), C42(H42A,H42B), C45(H45A,H45B), C55(H55A,H55B),
 C64(H64A,H64B), C63(H63A,H63B), C62(H62A,H62B), C60(H60A,H60B), C59(H59A,H59B),
  C61(H61A,H61B), C66(H66A,H66B)
3.d Aromatic/amide H refined with riding coordinates:
 C14(H14), C19(H19), C21(H21), C24(H24), C36(H36), C41(H41), C46(H46),
 C47(H47), C48(H48), C53(H53), C54(H54), C58(H58), C68(H68), C69(H69), C71(H71),
  C72(H72)
3.e Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C11(H11A,H11B,H11C), C17(H17A,H17B,H17C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C40(H40A,
 H40B,H40C), C44(H44A,H44B,H44C), C50(H50A,H50B,H50C), C49(H49A,H49B,H49C),
 C52(H52A,H52B,H52C), C56(H56A,H56B,H56C), C67(H67A,H67B,H67C), C65(H65A,H65B,
 H65C), C70(H70A,H70B,H70C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 -2.42298(5) -0.30956(3) -0.78484(3) 0.01866(13) Uani 1 1 d . . . . .
I1 I -2.48033(4) -0.31031(2) -0.93785(2) 0.04220(10) Uani 1 1 d . . . . .
P1 P -2.54598(11) -0.36310(6) -0.71982(8) 0.0241(3) Uani 1 1 d . . . . .
P2 P -2.25406(11) -0.25675(6) -0.71549(7) 0.0219(3) Uani 1 1 d . . . . .
P3 P -2.34033(12) -0.40830(6) -0.78444(7) 0.0245(3) Uani 1 1 d . . . . .
P4 P -2.50335(11) -0.21001(6) -0.78691(8) 0.0238(3) Uani 1 1 d . . . . .
Fe2 Fe -2.05016(6) -0.30494(3) -0.17550(4) 0.01981(14) Uani 1 1 d . . . . .
I2 I -1.98677(3) -0.31373(2) -0.02230(2) 0.03203(9) Uani 1 1 d . . . . .
P5 P -1.91712(11) -0.27000(6) -0.24729(8) 0.0232(3) Uani 1 1 d . . . . .
P6 P -2.24319(11) -0.33454(6) -0.23761(7) 0.0226(3) Uani 1 1 d . . . . .
P7 P -1.95224(11) -0.39816(6) -0.18349(8) 0.0254(3) Uani 1 1 d . . . . .
P8 P -2.14490(12) -0.21094(6) -0.16414(7) 0.0240(3) Uani 1 1 d . . . . .
I3 I -2.0954(5) -0.0180(3) -0.3559(4) 0.0492(11) Uani 0.6 1 d . . P A 1
I4 I -2.17691(11) -0.58441(5) -0.33838(6) 0.0482(2) Uani 0.805 1 d . . P B 1
I5 I -2.1713(5) -0.6003(2) -0.3636(2) 0.0509(11) Uani 0.195 1 d . . P C 2
I6 I -2.0847(7) -0.0174(5) -0.3679(6) 0.0421(11) Uani 0.4 1 d . . P D 2
C1 C -2.1469(4) -0.3056(3) -0.6407(3) 0.0281(11) Uani 1 1 d . . . . .
H1 H -2.139400 -0.346606 -0.666527 0.034 Uiso 1 1 calc R . . . .
C2 C -2.3466(5) -0.4429(2) -0.6888(3) 0.0260(11) Uani 1 1 d . . . . .
C3 C -1.9634(5) -0.2002(2) -0.3136(3) 0.0271(11) Uani 1 1 d . . . . .
H3 H -1.999534 -0.169551 -0.283042 0.032 Uiso 1 1 calc R . . . .
C4 C -2.4501(4) -0.4261(2) -0.6629(3) 0.0245(11) Uani 1 1 d . . . . .
C5 C -2.6077(4) -0.3150(3) -0.6479(3) 0.0356(12) Uani 1 1 d . . . . .
H5 H -2.630504 -0.273528 -0.673658 0.043 Uiso 1 1 calc R . . . .
C6 C -1.8979(4) -0.3385(2) -0.3102(3) 0.0276(11) Uani 1 1 d . . . . .
C7 C -2.3413(6) -0.3730(3) -0.1027(3) 0.0420(14) Uani 1 1 d . . . . .
H7A H -2.267879 -0.396513 -0.082407 0.063 Uiso 1 1 calc GR . . . .
H7B H -2.407703 -0.394048 -0.087680 0.063 Uiso 1 1 calc GR . . . .
H7C H -2.332818 -0.330382 -0.081256 0.063 Uiso 1 1 calc GR . . . .
C8 C -2.3658(5) -0.3697(3) -0.1927(3) 0.0335(12) Uani 1 1 d . . . . .
H8 H -2.436887 -0.341996 -0.209859 0.040 Uiso 1 1 calc R . . . .
C9 C -2.6679(5) -0.1890(3) -0.8073(4) 0.0351(13) Uani 1 1 d . . . . .
H9 H -2.692994 -0.184143 -0.757154 0.042 Uiso 1 1 calc R . . . .
C11 C -2.1833(5) -0.3219(3) -0.5643(3) 0.0356(13) Uani 1 1 d . . . . .
H11A H -2.187571 -0.283311 -0.534850 0.053 Uiso 1 1 calc GR . . . .
H11B H -2.124166 -0.350172 -0.533020 0.053 Uiso 1 1 calc GR . . . .
H11C H -2.261178 -0.342416 -0.576466 0.053 Uiso 1 1 calc GR . . . .
C10 C -2.3155(5) -0.2609(3) -0.2855(3) 0.0296(12) Uani 1 1 d . . . . .
C12 C -1.7966(5) -0.4096(3) -0.1163(3) 0.0359(13) Uani 1 1 d . . . . .
H12 H -1.779868 -0.374316 -0.078003 0.043 Uiso 1 1 calc R . . . .
C13 C -2.0064(5) -0.4802(2) -0.1659(4) 0.0352(13) Uani 1 1 d . . . . .
H13 H -2.047523 -0.499475 -0.216636 0.042 Uiso 1 1 calc R . . . .
C14 C -2.2958(6) -0.1169(3) -0.5554(4) 0.0509(17) Uani 1 1 d . . . . .
H14 H -2.249647 -0.096830 -0.510444 0.061 Uiso 1 1 calc R . . . .
C15 C -1.7558(5) -0.2404(3) -0.2097(3) 0.0339(12) Uani 1 1 d . . . . .
H15 H -1.705239 -0.266787 -0.235887 0.041 Uiso 1 1 calc R . . . .
C16 C -2.2599(5) -0.3974(2) -0.3154(3) 0.0279(11) Uani 1 1 d . . . . .
H16 H -2.198865 -0.429849 -0.293452 0.033 Uiso 1 1 calc R . . . .
C17 C -1.9419(6) -0.1371(3) -0.0912(4) 0.0447(15) Uani 1 1 d . . . . .
H17A H -1.943098 -0.160767 -0.043879 0.067 Uiso 1 1 calc GR . . . .
H17B H -1.909324 -0.095199 -0.077135 0.067 Uiso 1 1 calc GR . . . .
H17C H -1.892263 -0.159179 -0.120576 0.067 Uiso 1 1 calc GR . . . .
C18 C -2.4323(5) -0.1745(2) -0.6916(3) 0.0280(11) Uani 1 1 d . . . . .
C22 C -1.9234(4) -0.3990(2) -0.2831(3) 0.0278(11) Uani 1 1 d . . . . .
C19 C -2.2638(5) -0.4868(3) -0.6463(3) 0.0359(13) Uani 1 1 d . . . . .
H19 H -2.195093 -0.498054 -0.663794 0.043 Uiso 1 1 calc R . . . .
C20 C -2.4211(6) -0.4703(3) -0.8580(4) 0.0402(14) Uani 1 1 d . . . . .
H20 H -2.485267 -0.449039 -0.897471 0.048 Uiso 1 1 calc R . . . .
C21 C -2.3887(5) -0.4993(3) -0.5528(3) 0.0397(14) Uani 1 1 d . . . . .
H21 H -2.402658 -0.518346 -0.507210 0.048 Uiso 1 1 calc R . . . .
C23 C -2.2619(5) -0.2026(2) -0.2556(3) 0.0282(11) Uani 1 1 d . . . . .
C25 C -2.1873(5) -0.4269(3) -0.8004(3) 0.0338(13) Uani 1 1 d . . . . .
H25 H -2.128019 -0.428963 -0.749154 0.041 Uiso 1 1 calc R . . . .
C24 C -1.8614(5) -0.3344(3) -0.3819(3) 0.0382(13) Uani 1 1 d . . . . .
H24 H -1.840193 -0.294974 -0.399487 0.046 Uiso 1 1 calc R . . . .
C27 C -2.2348(5) -0.3783(3) -0.3950(3) 0.0354(13) Uani 1 1 d . . . . .
H27A H -2.291488 -0.345842 -0.419303 0.053 Uiso 1 1 calc GR . . . .
H27B H -2.243494 -0.415042 -0.429103 0.053 Uiso 1 1 calc GR . . . .
H27C H -2.153733 -0.361884 -0.386673 0.053 Uiso 1 1 calc GR . . . .
C26 C -2.3117(4) -0.1933(2) -0.6609(3) 0.0248(11) Uani 1 1 d . . . . .
C28 C -2.0909(6) -0.4804(3) -0.1094(4) 0.0445(15) Uani 1 1 d . . . . .
H28A H -2.048702 -0.463995 -0.058623 0.067 Uiso 1 1 calc GR . . . .
H28B H -2.117186 -0.523408 -0.103209 0.067 Uiso 1 1 calc GR . . . .
H28C H -2.160185 -0.453982 -0.130659 0.067 Uiso 1 1 calc GR . . . .
C32 C -1.8459(5) -0.1693(3) -0.3239(3) 0.0354(13) Uani 1 1 d . . . . .
H32A H -1.815166 -0.191974 -0.363968 0.042 Uiso 1 1 calc R . . . .
H32B H -1.860343 -0.125035 -0.340515 0.042 Uiso 1 1 calc R . . . .
C31 C -2.2350(5) -0.2029(3) -0.0854(3) 0.0323(12) Uani 1 1 d . . . . .
H31 H -2.216379 -0.239719 -0.049475 0.039 Uiso 1 1 calc R . . . .
C29 C -2.1283(5) -0.2140(3) -0.7498(4) 0.0362(13) Uani 1 1 d . . . . .
H29 H -2.120912 -0.171580 -0.724888 0.043 Uiso 1 1 calc R . . . .
C33 C -2.3830(5) -0.4296(3) -0.3194(3) 0.0366(13) Uani 1 1 d . . . . .
H33A H -2.447923 -0.404435 -0.351930 0.044 Uiso 1 1 calc R . . . .
H33B H -2.384499 -0.471981 -0.342606 0.044 Uiso 1 1 calc R . . . .
C30 C -2.5236(5) -0.3000(3) -0.5683(3) 0.0446(15) Uani 1 1 d . . . . .
H30A H -2.506551 -0.338568 -0.537540 0.067 Uiso 1 1 calc GR . . . .
H30B H -2.561775 -0.269560 -0.540400 0.067 Uiso 1 1 calc GR . . . .
H30C H -2.449301 -0.282317 -0.576310 0.067 Uiso 1 1 calc GR . . . .
C35 C -2.3993(5) -0.4343(3) -0.2355(4) 0.0408(14) Uani 1 1 d . . . . .
H35A H -2.347672 -0.467853 -0.207115 0.049 Uiso 1 1 calc R . . . .
H35B H -2.482817 -0.444933 -0.236401 0.049 Uiso 1 1 calc R . . . .
C39 C -2.0705(5) -0.1313(3) -0.1422(3) 0.0337(13) Uani 1 1 d . . . . .
H39 H -2.069692 -0.108974 -0.191857 0.040 Uiso 1 1 calc R . . . .
C34 C -2.6758(6) -0.1243(3) -0.8501(4) 0.0527(18) Uani 1 1 d . . . . .
H34A H -2.758732 -0.115763 -0.878556 0.063 Uiso 1 1 calc R . . . .
H34B H -2.649271 -0.090096 -0.812139 0.063 Uiso 1 1 calc R . . . .
C36 C -2.2440(5) -0.1628(3) -0.5939(3) 0.0380(13) Uani 1 1 d . . . . .
H36 H -2.162708 -0.173464 -0.574874 0.046 Uiso 1 1 calc R . . . .
C38 C -2.1460(6) -0.3782(3) -0.8545(4) 0.0450(15) Uani 1 1 d . . . . .
H38A H -2.201677 -0.378347 -0.905648 0.068 Uiso 1 1 calc GR . . . .
H38B H -2.066399 -0.389371 -0.860292 0.068 Uiso 1 1 calc GR . . . .
H38C H -2.143867 -0.336275 -0.831445 0.068 Uiso 1 1 calc GR . . . .
C37 C -2.0228(5) -0.2724(3) -0.6297(4) 0.0415(14) Uani 1 1 d . . . . .
H37A H -2.017552 -0.236098 -0.594153 0.050 Uiso 1 1 calc R . . . .
H37B H -1.957920 -0.302074 -0.607357 0.050 Uiso 1 1 calc R . . . .
C40 C -2.0592(5) -0.2120(3) -0.3903(3) 0.0356(13) Uani 1 1 d . . . . .
H40A H -2.027320 -0.240544 -0.423754 0.053 Uiso 1 1 calc GR . . . .
H40B H -2.080741 -0.172044 -0.417385 0.053 Uiso 1 1 calc GR . . . .
H40C H -2.129892 -0.230721 -0.377965 0.053 Uiso 1 1 calc GR . . . .
C43 C -2.1520(6) -0.0950(3) -0.0970(4) 0.0426(14) Uani 1 1 d . . . . .
H43A H -2.109016 -0.058679 -0.068841 0.051 Uiso 1 1 calc R . . . .
H43B H -2.224689 -0.079614 -0.133738 0.051 Uiso 1 1 calc R . . . .
C41 C -2.4842(5) -0.1281(3) -0.6524(4) 0.0438(15) Uani 1 1 d . . . . .
H41 H -2.564276 -0.115551 -0.672497 0.053 Uiso 1 1 calc R . . . .
C42 C -1.8901(6) -0.5173(3) -0.1304(4) 0.0459(15) Uani 1 1 d . . . . .
H42A H -1.908350 -0.555392 -0.103364 0.055 Uiso 1 1 calc R . . . .
H42B H -1.850457 -0.530104 -0.171828 0.055 Uiso 1 1 calc R . . . .
C44 C -2.3722(5) -0.1990(3) -0.1162(4) 0.0419(14) Uani 1 1 d . . . . .
H44A H -2.393023 -0.159716 -0.144917 0.063 Uiso 1 1 calc GR . . . .
H44B H -2.410361 -0.200348 -0.072280 0.063 Uiso 1 1 calc GR . . . .
H44C H -2.399770 -0.234574 -0.150929 0.063 Uiso 1 1 calc GR . . . .
C45 C -2.1847(6) -0.1424(3) -0.0389(3) 0.0421(14) Uani 1 1 d . . . . .
H45A H -2.245162 -0.124026 -0.014072 0.051 Uiso 1 1 calc R . . . .
H45B H -2.113402 -0.152867 0.002360 0.051 Uiso 1 1 calc R . . . .
C46 C -2.4200(5) -0.2599(3) -0.3477(4) 0.0444(15) Uani 1 1 d . . . . .
H46 H -2.458650 -0.298017 -0.366676 0.053 Uiso 1 1 calc R . . . .
C47 C -1.9167(6) -0.4533(3) -0.3281(4) 0.0409(14) Uani 1 1 d . . . . .
H47 H -1.932510 -0.493415 -0.309664 0.049 Uiso 1 1 calc R . . . .
C48 C -1.8568(6) -0.3882(3) -0.4262(4) 0.0484(16) Uani 1 1 d . . . . .
H48 H -1.833599 -0.384845 -0.474134 0.058 Uiso 1 1 calc R . . . .
C50 C -2.7483(5) -0.2377(3) -0.8598(4) 0.0426(14) Uani 1 1 d . . . . .
H50A H -2.734668 -0.235792 -0.912419 0.064 Uiso 1 1 calc GR . . . .
H50B H -2.831803 -0.228307 -0.861868 0.064 Uiso 1 1 calc GR . . . .
H50C H -2.729118 -0.279837 -0.838355 0.064 Uiso 1 1 calc GR . . . .
C51 C -2.6942(5) -0.4059(3) -0.7612(4) 0.0428(15) Uani 1 1 d . . . . .
H51 H -2.686023 -0.448373 -0.736470 0.051 Uiso 1 1 calc R . . . .
C49 C -2.1443(7) -0.2025(3) -0.8382(4) 0.0543(17) Uani 1 1 d . . . . .
H49A H -2.164235 -0.242131 -0.866332 0.081 Uiso 1 1 calc GR . . . .
H49B H -2.070336 -0.185851 -0.848082 0.081 Uiso 1 1 calc GR . . . .
H49C H -2.208650 -0.172227 -0.856219 0.081 Uiso 1 1 calc GR . . . .
C52 C -2.4767(7) -0.5256(3) -0.8217(4) 0.0554(17) Uani 1 1 d . . . . .
H52A H -2.413768 -0.548912 -0.786026 0.083 Uiso 1 1 calc GR . . . .
H52B H -2.518598 -0.553567 -0.863061 0.083 Uiso 1 1 calc GR . . . .
H52C H -2.532951 -0.509076 -0.792940 0.083 Uiso 1 1 calc GR . . . .
C53 C -2.3078(6) -0.1454(3) -0.2903(3) 0.0401(14) Uani 1 1 d . . . . .
H53 H -2.270211 -0.106988 -0.271431 0.048 Uiso 1 1 calc R . . . .
C54 C -2.4723(5) -0.4563(3) -0.5957(3) 0.0359(13) Uani 1 1 d . . . . .
H54 H -2.543312 -0.447515 -0.579692 0.043 Uiso 1 1 calc R . . . .
C56 C -1.7000(5) -0.2453(3) -0.1208(4) 0.0427(14) Uani 1 1 d . . . . .
H56A H -1.759800 -0.234253 -0.091952 0.064 Uiso 1 1 calc GR . . . .
H56B H -1.632589 -0.216401 -0.106640 0.064 Uiso 1 1 calc GR . . . .
H56C H -1.672567 -0.288314 -0.107855 0.064 Uiso 1 1 calc GR . . . .
C55 C -2.7270(5) -0.3477(4) -0.6435(4) 0.0523(18) Uani 1 1 d . . . . .
H55A H -2.711086 -0.383987 -0.607689 0.063 Uiso 1 1 calc R . . . .
H55B H -2.778942 -0.317836 -0.624097 0.063 Uiso 1 1 calc R . . . .
C57 C -2.4672(5) -0.1502(3) -0.8595(4) 0.0383(14) Uani 1 1 d . . . . .
H57 H -2.424419 -0.171953 -0.894984 0.046 Uiso 1 1 calc R . . . .
C58 C -2.4166(6) -0.1006(3) -0.5835(4) 0.0574(19) Uani 1 1 d . . . . .
H58 H -2.452379 -0.070996 -0.555972 0.069 Uiso 1 1 calc R . . . .
C64 C -1.8082(5) -0.4724(3) -0.0716(4) 0.0451(15) Uani 1 1 d . . . . .
H64A H -1.728966 -0.491701 -0.052090 0.054 Uiso 1 1 calc R . . . .
H64B H -1.843333 -0.463945 -0.026706 0.054 Uiso 1 1 calc R . . . .
C63 C -1.7548(5) -0.1728(3) -0.2438(4) 0.0410(14) Uani 1 1 d . . . . .
H63A H -1.776056 -0.141880 -0.207481 0.049 Uiso 1 1 calc R . . . .
H63B H -1.674240 -0.162639 -0.250239 0.049 Uiso 1 1 calc R . . . .
C62 C -2.0124(5) -0.2506(3) -0.7107(4) 0.0486(16) Uani 1 1 d . . . . .
H62A H -2.002515 -0.287230 -0.742924 0.058 Uiso 1 1 calc R . . . .
H62B H -1.942277 -0.222964 -0.705846 0.058 Uiso 1 1 calc R . . . .
C60 C -2.2021(7) -0.4935(3) -0.8396(4) 0.0558(18) Uani 1 1 d . . . . .
H60A H -2.136413 -0.501651 -0.865483 0.067 Uiso 1 1 calc R . . . .
H60B H -2.201017 -0.526442 -0.800014 0.067 Uiso 1 1 calc R . . . .
C59 C -2.7878(5) -0.3696(4) -0.7264(4) 0.0545(18) Uani 1 1 d . . . . .
H59A H -2.818376 -0.332933 -0.759453 0.065 Uiso 1 1 calc R . . . .
H59B H -2.855651 -0.397421 -0.724720 0.065 Uiso 1 1 calc R . . . .
C61 C -2.3217(7) -0.4935(3) -0.8995(4) 0.0584(19) Uani 1 1 d . . . . .
H61A H -2.340400 -0.536345 -0.920505 0.070 Uiso 1 1 calc R . . . .
H61B H -2.317963 -0.465228 -0.943339 0.070 Uiso 1 1 calc R . . . .
C68 C -2.2852(5) -0.5136(3) -0.5776(3) 0.0413(14) Uani 1 1 d . . . . .
H68 H -2.228712 -0.541719 -0.547849 0.050 Uiso 1 1 calc R . . . .
C67 C -2.7337(6) -0.4171(3) -0.8502(4) 0.0538(18) Uani 1 1 d . . . . .
H67A H -2.735473 -0.377066 -0.877556 0.081 Uiso 1 1 calc GR . . . .
H67B H -2.813244 -0.435893 -0.862876 0.081 Uiso 1 1 calc GR . . . .
H67C H -2.677503 -0.445576 -0.866324 0.081 Uiso 1 1 calc GR . . . .
C65 C -2.3913(6) -0.0924(3) -0.8209(4) 0.0545(17) Uani 1 1 d . . . . .
H65A H -2.434917 -0.069356 -0.788555 0.082 Uiso 1 1 calc GR . . . .
H65B H -2.376009 -0.064629 -0.861684 0.082 Uiso 1 1 calc GR . . . .
H65C H -2.315536 -0.107198 -0.788534 0.082 Uiso 1 1 calc GR . . . .
C66 C -2.5935(7) -0.1284(3) -0.9080(4) 0.0555(18) Uani 1 1 d . . . . .
H66A H -2.587762 -0.087017 -0.932141 0.067 Uiso 1 1 calc R . . . .
H66B H -2.625567 -0.159088 -0.949695 0.067 Uiso 1 1 calc R . . . .
C70 C -1.6927(5) -0.4144(3) -0.1588(4) 0.0480(16) Uani 1 1 d . . . . .
H70A H -1.702844 -0.452239 -0.191132 0.072 Uiso 1 1 calc GR . . . .
H70B H -1.616707 -0.416604 -0.120082 0.072 Uiso 1 1 calc GR . . . .
H70C H -1.693285 -0.377371 -0.191688 0.072 Uiso 1 1 calc GR . . . .
C69 C -1.8862(6) -0.4473(3) -0.4007(4) 0.0502(17) Uani 1 1 d . . . . .
H69 H -1.885685 -0.483224 -0.432324 0.060 Uiso 1 1 calc R . . . .
C71 C -2.4096(7) -0.1449(3) -0.3531(4) 0.0567(18) Uani 1 1 d . . . . .
H71 H -2.439895 -0.106381 -0.376383 0.068 Uiso 1 1 calc R . . . .
C72 C -2.4657(7) -0.2017(4) -0.3808(4) 0.060(2) Uani 1 1 d . . . . .
H72 H -2.534833 -0.201111 -0.422221 0.072 Uiso 1 1 calc R . . . .
O1 O -1.9678(7) -0.1113(4) -0.5094(5) 0.112(2) Uiso 1 1 d . . . . .
H1A H -2.012291 -0.086481 -0.489596 0.168 Uiso 1 1 d G . . . .
H1B H -1.966205 -0.098348 -0.555674 0.168 Uiso 1 1 d G . . . .
O0AA O -1.7616(8) -0.1992(5) -0.5059(6) 0.132(3) Uiso 1 1 d . . . . .
H0AA H -1.738857 -0.171943 -0.535799 0.198 Uiso 1 1 d G . . . .
H0AB H -1.837511 -0.195622 -0.510171 0.198 Uiso 1 1 d G . . . .


_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 I1 2.5760(6) . ?
Fe1 P1 2.2810(14) . ?
Fe1 P2 2.2909(14) . ?
Fe1 P3 2.2648(14) . ?
Fe1 P4 2.2673(14) . ?
P1 C4 1.839(5) . ?
P1 C5 1.860(5) . ?
P1 C51 1.890(6) . ?
P2 C1 1.859(5) . ?
P2 C26 1.836(5) . ?
P2 C29 1.894(5) . ?
P3 C2 1.824(5) . ?
P3 C20 1.896(6) . ?
P3 C25 1.861(5) . ?
P4 C9 1.869(5) . ?
P4 C18 1.816(5) . ?
P4 C57 1.885(5) . ?
Fe2 I2 2.5872(7) . ?
Fe2 P5 2.2883(13) . ?
Fe2 P6 2.2859(14) . ?
Fe2 P7 2.2619(14) . ?
Fe2 P8 2.2688(14) . ?
P5 C3 1.853(5) . ?
P5 C6 1.842(5) . ?
P5 C15 1.895(5) . ?
P6 C8 1.894(5) . ?
P6 C10 1.846(5) . ?
P6 C16 1.858(5) . ?
P7 C12 1.888(5) . ?
P7 C13 1.869(5) . ?
P7 C22 1.830(5) . ?
P8 C23 1.819(5) . ?
P8 C31 1.894(5) . ?
P8 C39 1.864(5) . ?
C1 C11 1.514(7) . ?
C1 C37 1.540(7) . ?
C2 C4 1.397(7) . ?
C2 C19 1.392(7) . ?
C3 C32 1.529(7) . ?
C3 C40 1.525(7) . ?
C4 C54 1.397(7) . ?
C5 C30 1.514(8) . ?
C5 C55 1.534(8) . ?
C6 C22 1.403(7) . ?
C6 C24 1.400(7) . ?
C7 C8 1.518(8) . ?
C8 C35 1.543(8) . ?
C9 C34 1.534(8) . ?
C9 C50 1.518(8) . ?
C10 C23 1.404(8) . ?
C10 C46 1.402(8) . ?
C12 C64 1.544(8) . ?
C12 C70 1.532(8) . ?
C13 C28 1.522(8) . ?
C13 C42 1.529(8) . ?
C14 C36 1.376(8) . ?
C14 C58 1.384(9) . ?
C15 C56 1.524(8) . ?
C15 C63 1.532(8) . ?
C16 C27 1.525(7) . ?
C16 C33 1.537(7) . ?
C17 C39 1.521(9) . ?
C18 C26 1.401(7) . ?
C18 C41 1.392(7) . ?
C22 C47 1.387(8) . ?
C19 C68 1.388(8) . ?
C20 C52 1.521(9) . ?
C20 C61 1.550(9) . ?
C21 C54 1.388(8) . ?
C21 C68 1.374(8) . ?
C23 C53 1.384(8) . ?
C25 C38 1.529(8) . ?
C25 C60 1.539(8) . ?
C24 C48 1.368(8) . ?
C26 C36 1.386(7) . ?
C32 C63 1.526(8) . ?
C31 C44 1.524(8) . ?
C31 C45 1.535(8) . ?
C29 C49 1.518(9) . ?
C29 C62 1.533(8) . ?
C33 C35 1.511(8) . ?
C39 C43 1.543(7) . ?
C34 C66 1.523(10) . ?
C37 C62 1.505(9) . ?
C43 C45 1.518(8) . ?
C41 C58 1.383(9) . ?
C42 C64 1.527(9) . ?
C46 C72 1.392(9) . ?
C47 C69 1.386(8) . ?
C48 C69 1.377(9) . ?
C51 C59 1.538(9) . ?
C51 C67 1.519(9) . ?
C53 C71 1.388(9) . ?
C55 C59 1.510(10) . ?
C57 C65 1.540(9) . ?
C57 C66 1.549(9) . ?
C60 C61 1.502(10) . ?
C71 C72 1.378(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
P1 Fe1 I1 117.97(4) . . ?
P1 Fe1 P2 120.69(5) . . ?
P2 Fe1 I1 121.34(4) . . ?
P3 Fe1 I1 90.11(4) . . ?
P3 Fe1 P1 81.53(5) . . ?
P3 Fe1 P2 98.19(5) . . ?
P3 Fe1 P4 178.83(5) . . ?
P4 Fe1 I1 89.19(4) . . ?
P4 Fe1 P1 99.63(5) . . ?
P4 Fe1 P2 81.39(5) . . ?
C4 P1 Fe1 105.19(16) . . ?
C4 P1 C5 107.2(2) . . ?
C4 P1 C51 103.1(2) . . ?
C5 P1 Fe1 115.8(2) . . ?
C5 P1 C51 93.9(3) . . ?
C51 P1 Fe1 129.6(2) . . ?
C1 P2 Fe1 115.49(18) . . ?
C1 P2 C29 93.5(2) . . ?
C26 P2 Fe1 105.22(16) . . ?
C26 P2 C1 106.9(2) . . ?
C26 P2 C29 101.9(2) . . ?
C29 P2 Fe1 131.4(2) . . ?
C2 P3 Fe1 105.04(17) . . ?
C2 P3 C20 102.9(3) . . ?
C2 P3 C25 106.8(2) . . ?
C20 P3 Fe1 119.1(2) . . ?
C25 P3 Fe1 126.10(18) . . ?
C25 P3 C20 94.5(3) . . ?
C9 P4 Fe1 126.77(18) . . ?
C9 P4 C57 94.7(3) . . ?
C18 P4 Fe1 105.61(17) . . ?
C18 P4 C9 106.6(2) . . ?
C18 P4 C57 102.4(3) . . ?
C57 P4 Fe1 117.98(19) . . ?
P5 Fe2 I2 121.33(4) . . ?
P6 Fe2 I2 117.91(4) . . ?
P6 Fe2 P5 120.76(5) . . ?
P7 Fe2 I2 88.83(4) . . ?
P7 Fe2 P5 81.11(5) . . ?
P7 Fe2 P6 99.68(5) . . ?
P7 Fe2 P8 178.42(6) . . ?
P8 Fe2 I2 89.75(4) . . ?
P8 Fe2 P5 99.05(5) . . ?
P8 Fe2 P6 81.61(5) . . ?
C3 P5 Fe2 117.42(17) . . ?
C3 P5 C15 93.8(2) . . ?
C6 P5 Fe2 104.98(16) . . ?
C6 P5 C3 107.4(2) . . ?
C6 P5 C15 102.6(2) . . ?
C15 P5 Fe2 128.57(18) . . ?
C8 P6 Fe2 128.74(18) . . ?
C10 P6 Fe2 105.15(17) . . ?
C10 P6 C8 102.5(2) . . ?
C10 P6 C16 107.7(2) . . ?
C16 P6 Fe2 117.10(17) . . ?
C16 P6 C8 93.7(2) . . ?
C12 P7 Fe2 118.23(19) . . ?
C13 P7 Fe2 126.45(18) . . ?
C13 P7 C12 94.5(3) . . ?
C22 P7 Fe2 105.40(17) . . ?
C22 P7 C12 103.4(2) . . ?
C22 P7 C13 106.4(2) . . ?
C23 P8 Fe2 105.69(16) . . ?
C23 P8 C31 102.2(2) . . ?
C23 P8 C39 107.2(3) . . ?
C31 P8 Fe2 119.05(18) . . ?
C39 P8 Fe2 126.10(19) . . ?
C39 P8 C31 94.0(2) . . ?
C11 C1 P2 117.7(3) . . ?
C11 C1 C37 115.0(4) . . ?
C37 C1 P2 105.5(4) . . ?
C4 C2 P3 114.0(4) . . ?
C19 C2 P3 125.2(4) . . ?
C19 C2 C4 120.6(5) . . ?
C32 C3 P5 106.1(4) . . ?
C40 C3 P5 117.0(4) . . ?
C40 C3 C32 115.4(4) . . ?
C2 C4 P1 116.4(4) . . ?
C2 C4 C54 118.9(5) . . ?
C54 C4 P1 124.7(4) . . ?
C30 C5 P1 117.8(4) . . ?
C30 C5 C55 114.9(5) . . ?
C55 C5 P1 105.5(4) . . ?
C22 C6 P5 116.1(4) . . ?
C24 C6 P5 125.3(4) . . ?
C24 C6 C22 118.6(5) . . ?
C7 C8 P6 117.7(4) . . ?
C7 C8 C35 114.7(5) . . ?
C35 C8 P6 105.2(3) . . ?
C34 C9 P4 103.9(4) . . ?
C50 C9 P4 112.8(4) . . ?
C50 C9 C34 110.0(5) . . ?
C23 C10 P6 116.6(4) . . ?
C46 C10 P6 124.3(4) . . ?
C46 C10 C23 119.1(5) . . ?
C64 C12 P7 103.8(4) . . ?
C70 C12 P7 115.2(4) . . ?
C70 C12 C64 110.5(5) . . ?
C28 C13 P7 112.9(4) . . ?
C28 C13 C42 110.7(5) . . ?
C42 C13 P7 104.2(4) . . ?
C36 C14 C58 120.1(6) . . ?
C56 C15 P5 117.6(4) . . ?
C56 C15 C63 114.3(5) . . ?
C63 C15 P5 105.2(4) . . ?
C27 C16 P6 117.5(4) . . ?
C27 C16 C33 115.7(4) . . ?
C33 C16 P6 106.3(3) . . ?
C26 C18 P4 114.6(4) . . ?
C41 C18 P4 125.4(4) . . ?
C41 C18 C26 119.7(5) . . ?
C6 C22 P7 113.8(4) . . ?
C47 C22 P7 125.7(4) . . ?
C47 C22 C6 120.3(5) . . ?
C68 C19 C2 119.2(5) . . ?
C52 C20 P3 115.0(4) . . ?
C52 C20 C61 111.9(5) . . ?
C61 C20 P3 103.6(4) . . ?
C68 C21 C54 120.0(5) . . ?
C10 C23 P8 113.8(4) . . ?
C53 C23 P8 125.7(4) . . ?
C53 C23 C10 120.2(5) . . ?
C38 C25 P3 112.5(4) . . ?
C38 C25 C60 110.3(5) . . ?
C60 C25 P3 104.2(4) . . ?
C48 C24 C6 120.4(5) . . ?
C18 C26 P2 116.1(4) . . ?
C36 C26 P2 124.6(4) . . ?
C36 C26 C18 119.3(5) . . ?
C63 C32 C3 107.2(4) . . ?
C44 C31 P8 115.6(4) . . ?
C44 C31 C45 111.3(5) . . ?
C45 C31 P8 104.7(4) . . ?
C49 C29 P2 118.1(4) . . ?
C49 C29 C62 114.4(5) . . ?
C62 C29 P2 104.8(4) . . ?
C35 C33 C16 107.4(4) . . ?
C33 C35 C8 109.5(5) . . ?
C17 C39 P8 111.9(4) . . ?
C17 C39 C43 110.6(5) . . ?
C43 C39 P8 104.2(4) . . ?
C66 C34 C9 107.0(5) . . ?
C14 C36 C26 120.6(5) . . ?
C62 C37 C1 106.9(5) . . ?
C45 C43 C39 106.6(5) . . ?
C58 C41 C18 119.9(5) . . ?
C64 C42 C13 106.8(5) . . ?
C43 C45 C31 107.9(5) . . ?
C72 C46 C10 119.7(6) . . ?
C69 C47 C22 119.7(5) . . ?
C24 C48 C69 120.7(5) . . ?
C59 C51 P1 104.6(4) . . ?
C67 C51 P1 118.8(4) . . ?
C67 C51 C59 114.0(5) . . ?
C23 C53 C71 120.3(6) . . ?
C21 C54 C4 120.3(5) . . ?
C59 C55 C5 107.4(5) . . ?
C65 C57 P4 114.7(4) . . ?
C65 C57 C66 110.9(5) . . ?
C66 C57 P4 103.7(4) . . ?
C41 C58 C14 120.2(5) . . ?
C42 C64 C12 107.3(5) . . ?
C32 C63 C15 109.3(5) . . ?
C37 C62 C29 108.5(4) . . ?
C61 C60 C25 107.0(5) . . ?
C55 C59 C51 108.6(5) . . ?
C60 C61 C20 108.5(5) . . ?
C21 C68 C19 121.0(5) . . ?
C34 C66 C57 107.0(5) . . ?
C48 C69 C47 120.2(5) . . ?
C72 C71 C53 120.0(6) . . ?
C71 C72 C46 120.8(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.297
_oxdiff_exptl_absorpt_empirical_full_min 0.832
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF-d8'
####################################################################### 
# 
# 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_str1619
_database_code_depnum_ccdc_archive 'CCDC 1952455'
loop_
_audit_author_name
_audit_author_address
'Marta Feliz'
;Instituto de Tecnologia Quimica
Spain
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;
_audit_creation_date             2019-08-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            delta-[FeI{(S,S)-Me-DuPhos}2](ClO4)
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H56 Fe I P4, Cl O4'
_chemical_formula_sum            'C36 H56 Cl Fe I O4 P4'
_chemical_formula_weight         894.88
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 D8 B F4 O P4 Fe'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.23747(14)
_cell_length_b                   20.9195(3)
_cell_length_c                   33.7258(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7928.34(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    36898
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6240
_cell_measurement_theta_min      3.1710
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.2894
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.0625
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            93611
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.103
_diffrn_reflns_theta_min         2.922
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4051
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   29.70   0.7000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.6603  -99.0000 -180.0000 71

#__ type_ start__ end____ width___ exp.time_
  2 omega -109.00  -55.10   0.7000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.6603  178.0000 -120.0000 77

#__ type_ start__ end____ width___ exp.time_
  3 omega -112.00  -57.40   0.7000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.6603 -178.0000 -180.0000 78

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00  100.40   0.7000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9103   38.0000 -150.0000 172

#__ type_ start__ end____ width___ exp.time_
  5 omega  -72.00   99.50   0.7000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9103  -19.0000 -150.0000 245

#__ type_ start__ end____ width___ exp.time_
  6 omega  -70.00   15.40   0.7000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       16.9103  -67.0000   48.2429 122
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0493685000
_diffrn_orient_matrix_UB_12      0.0022281000
_diffrn_orient_matrix_UB_13      0.0130209000
_diffrn_orient_matrix_UB_21      0.0213348000
_diffrn_orient_matrix_UB_22      -0.0298371000
_diffrn_orient_matrix_UB_23      -0.0070255000
_diffrn_orient_matrix_UB_31      0.0330383000
_diffrn_orient_matrix_UB_32      0.0159648000
_diffrn_orient_matrix_UB_33      -0.0149414000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.882
_reflns_number_gt                17109
_reflns_number_total             19581
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.904
_refine_diff_density_min         -1.441
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 6797 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     821
_refine_ls_number_reflns         19581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      1.060
_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)+(0.0498P)²+11.1151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1098
_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. Others
 Fixed Sof: O2(0.51) O8(0.54) O9(0.49) O10(0.46)
3.a Ternary CH refined with riding coordinates:
 C3(H3), C6(H6), C9(H9), C5(H5), C12(H12), C11(H11), C13(H13), C19(H19),
 C21(H21), C26(H26), C24(H24), C29(H29), C30(H30), C38(H38), C34(H34), C40(H40)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C8(H8A,H8B), C7(H7A,H7B), C10(H10A,H10B), C25(H25A,H25B),
 C39(H39A,H39B), C45(H45A,H45B), C54(H54A,H54B), C59(H59A,H59B), C58(H58A,H58B),
  C55(H55A,H55B), C66(H66A,H66B), C65(H65A,H65B), C74(H74A,H74B), C71(H71A,
 H71B), C72(H72A,H72B)
3.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C33(H33), C37(H37), C42(H42), C48(H48), C47(H47),
 C49(H49), C50(H50), C52(H52), C51(H51), C63(H63), C62(H62), C64(H64), C70(H70),
  C73(H73)
3.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C27(H27A,H27B,H27C), C31(H31A,H31B,
 H31C), C28(H28A,H28B,H28C), C41(H41A,H41B,H41C), C44(H44A,H44B,H44C), C43(H43A,
 H43B,H43C), C61(H61A,H61B,H61C), C57(H57A,H57B,H57C), C60(H60A,H60B,H60C),
 C53(H53A,H53B,H53C), C68(H68A,H68B,H68C), C67(H67A,H67B,H67C), C69(H69A,H69B,
 H69C), C75(H75A,H75B,H75C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.69543(6) 0.83013(3) 0.09983(2) 0.01895(14) Uani 1 1 d . . . . .
I1 I 0.70453(3) 0.84188(2) 0.02340(2) 0.03144(9) Uani 1 1 d . . . . .
P1 P 0.52375(12) 0.79920(6) 0.13170(4) 0.0215(3) Uani 1 1 d . . . . .
P2 P 0.86700(12) 0.85133(7) 0.13398(4) 0.0258(3) Uani 1 1 d . . . . .
P3 P 0.60633(12) 0.92733(6) 0.10427(4) 0.0250(3) Uani 1 1 d . . . . .
P4 P 0.78169(12) 0.73235(6) 0.09510(4) 0.0227(3) Uani 1 1 d . . . . .
Fe2 Fe 0.71109(6) 1.16353(3) -0.09779(2) 0.01847(13) Uani 1 1 d . . . . .
I2 I 0.71464(4) 1.15898(2) -0.02098(2) 0.03216(9) Uani 1 1 d . . . . .
P5 P 0.85088(12) 1.21962(6) -0.13323(4) 0.0227(3) Uani 1 1 d . . . . .
P6 P 0.56068(12) 1.10876(7) -0.12800(4) 0.0240(3) Uani 1 1 d . . . . .
P7 P 0.62743(14) 1.26187(7) -0.09470(4) 0.0288(3) Uani 1 1 d . . . . .
P8 P 0.79858(12) 1.06590(6) -0.10106(4) 0.0206(2) Uani 1 1 d . . . . .
C1 C 0.7676(5) 1.2839(3) -0.15881(16) 0.0285(12) Uani 1 1 d . . . . .
C2 C 0.8705(6) 0.9785(3) -0.0459(2) 0.0401(15) Uani 1 1 d . . . . .
H2A H 0.892547 1.005780 -0.023808 0.048 Uiso 1 1 calc R . . . .
H2B H 0.862025 0.935077 -0.036157 0.048 Uiso 1 1 calc R . . . .
C3 C 0.7526(5) 1.0016(3) -0.06441(17) 0.0293(12) Uani 1 1 d . . . . .
H3 H 0.703935 1.021273 -0.043607 0.035 Uiso 1 1 calc R . . . .
C6 C 0.9084(5) 0.7191(3) 0.05918(18) 0.0318(12) Uani 1 1 d . . . . .
H6 H 0.912942 0.755453 0.040937 0.038 Uiso 1 1 calc R . . . .
C9 C 0.7037(5) 0.6568(3) 0.08119(17) 0.0307(11) Uani 1 1 d . . . . .
H9 H 0.671781 0.635886 0.104919 0.037 Uiso 1 1 calc R . . . .
C8 C 0.8008(6) 0.6152(3) 0.06252(19) 0.0381(14) Uani 1 1 d . . . . .
H8A H 0.851231 0.596932 0.082934 0.046 Uiso 1 1 calc R . . . .
H8B H 0.765472 0.580627 0.047395 0.046 Uiso 1 1 calc R . . . .
C7 C 0.8729(6) 0.6584(3) 0.03560(18) 0.0399(14) Uani 1 1 d . . . . .
H7A H 0.826039 0.670164 0.012577 0.048 Uiso 1 1 calc R . . . .
H7B H 0.943641 0.636172 0.026554 0.048 Uiso 1 1 calc R . . . .
C5 C 0.4847(5) 0.9468(3) 0.06782(19) 0.0337(13) Uani 1 1 d . . . . .
H5 H 0.481199 0.912692 0.047962 0.040 Uiso 1 1 calc R . . . .
C12 C 0.4327(5) 1.0629(3) -0.10484(19) 0.0355(13) Uani 1 1 d . . . . .
H12 H 0.434308 1.020220 -0.116869 0.043 Uiso 1 1 calc R . . . .
C10 C 0.9660(6) 0.9813(3) -0.0782(2) 0.0385(14) Uani 1 1 d . . . . .
H10A H 0.950004 0.949799 -0.098673 0.046 Uiso 1 1 calc R . . . .
H10B H 1.044061 0.972878 -0.067100 0.046 Uiso 1 1 calc R . . . .
C11 C 0.9607(5) 1.0491(3) -0.09557(17) 0.0264(11) Uani 1 1 d . . . . .
H11 H 0.999737 1.050222 -0.121543 0.032 Uiso 1 1 calc R . . . .
C13 C 0.9900(6) 1.2625(3) -0.11638(19) 0.0362(14) Uani 1 1 d . . . . .
H13 H 0.985769 1.305663 -0.127624 0.043 Uiso 1 1 calc R . . . .
C17 C 0.8689(6) 0.6605(3) 0.16150(18) 0.0375(13) Uani 1 1 d . . . . .
H17 H 0.834448 0.623873 0.150926 0.045 Uiso 1 1 calc R . . . .
C15 C 0.4091(5) 0.8639(3) 0.19624(19) 0.0353(13) Uani 1 1 d . . . . .
H15 H 0.373703 0.825253 0.202976 0.042 Uiso 1 1 calc R . . . .
C16 C 0.8523(5) 0.7202(3) 0.14306(16) 0.0282(11) Uani 1 1 d . . . . .
C14 C 0.4824(5) 0.8679(3) 0.16302(17) 0.0278(11) Uani 1 1 d . . . . .
C19 C 0.3758(5) 0.7744(3) 0.10942(17) 0.0304(12) Uani 1 1 d . . . . .
H19 H 0.315787 0.800701 0.122829 0.037 Uiso 1 1 calc R . . . .
C22 C 0.5908(6) 0.7355(3) 0.20470(17) 0.0351(13) Uani 1 1 d . . . . .
H22A H 0.666089 0.756582 0.201618 0.053 Uiso 1 1 calc GR . . . .
H22B H 0.602808 0.694411 0.216748 0.053 Uiso 1 1 calc GR . . . .
H22C H 0.539900 0.760901 0.221255 0.053 Uiso 1 1 calc GR . . . .
C20 C 0.3557(5) 0.7851(3) 0.06535(18) 0.0349(13) Uani 1 1 d . . . . .
H20A H 0.341344 0.829670 0.060522 0.052 Uiso 1 1 calc GR . . . .
H20B H 0.288101 0.760665 0.056793 0.052 Uiso 1 1 calc GR . . . .
H20C H 0.424942 0.771717 0.050902 0.052 Uiso 1 1 calc GR . . . .
C21 C 0.5329(5) 0.7268(3) 0.16415(16) 0.0266(11) Uani 1 1 d . . . . .
H21 H 0.582855 0.696096 0.149857 0.032 Uiso 1 1 calc R . . . .
C25 C 0.5883(10) 1.3420(4) -0.0336(2) 0.071(3) Uani 1 1 d . . . . .
H25A H 0.573466 1.311628 -0.012410 0.085 Uiso 1 1 calc R . . . .
H25B H 0.604829 1.383331 -0.021772 0.085 Uiso 1 1 calc R . . . .
C26 C 0.4701(7) 1.2809(3) -0.0819(2) 0.0475(18) Uani 1 1 d . . . . .
H26 H 0.423895 1.286155 -0.106312 0.057 Uiso 1 1 calc R . . . .
C23 C 0.6567(6) 1.2992(3) -0.14269(17) 0.0319(12) Uani 1 1 d . . . . .
C24 C 0.6940(8) 1.3203(3) -0.0582(2) 0.0469(17) Uani 1 1 d . . . . .
H24 H 0.751314 1.298118 -0.041174 0.056 Uiso 1 1 calc R . . . .
C29 C 1.0172(5) 0.8793(3) 0.1152(2) 0.0386(15) Uani 1 1 d . . . . .
H29 H 1.075217 0.847823 0.124653 0.046 Uiso 1 1 calc R . . . .
C32 C 0.9031(5) 0.7755(3) 0.15941(17) 0.0300(12) Uani 1 1 d . . . . .
C27 C 1.0188(5) 1.0974(3) -0.0677(2) 0.0362(14) Uani 1 1 d . . . . .
H27A H 1.010400 1.139640 -0.078476 0.054 Uiso 1 1 calc GR . . . .
H27B H 1.101736 1.087447 -0.064824 0.054 Uiso 1 1 calc GR . . . .
H27C H 0.980761 1.095521 -0.042224 0.054 Uiso 1 1 calc GR . . . .
C30 C 0.8589(5) 0.9140(3) 0.17236(18) 0.0340(13) Uani 1 1 d . . . . .
H30 H 0.813812 0.949255 0.160464 0.041 Uiso 1 1 calc R . . . .
C31 C 0.7924(6) 0.8964(3) 0.21062(18) 0.0409(14) Uani 1 1 d . . . . .
H31A H 0.714714 0.880420 0.204083 0.061 Uiso 1 1 calc GR . . . .
H31B H 0.784717 0.933621 0.227053 0.061 Uiso 1 1 calc GR . . . .
H31C H 0.836103 0.864062 0.224620 0.061 Uiso 1 1 calc GR . . . .
C33 C 0.9764(6) 0.7700(4) 0.1928(2) 0.0448(16) Uani 1 1 d . . . . .
H33 H 1.013591 0.805890 0.203254 0.054 Uiso 1 1 calc R . . . .
C28 C 0.6832(6) 0.9463(3) -0.08246(19) 0.0386(15) Uani 1 1 d . . . . .
H28A H 0.614340 0.962528 -0.095945 0.058 Uiso 1 1 calc GR . . . .
H28B H 0.658714 0.917543 -0.061835 0.058 Uiso 1 1 calc GR . . . .
H28C H 0.732937 0.923916 -0.100994 0.058 Uiso 1 1 calc GR . . . .
C35 C 0.7521(5) 1.0327(2) -0.14874(16) 0.0225(10) Uani 1 1 d . . . . .
C38 C 0.4610(5) 1.1565(3) -0.16086(19) 0.0366(13) Uani 1 1 d . . . . .
H38 H 0.445010 1.196599 -0.146842 0.044 Uiso 1 1 calc R . . . .
C37 C 0.5832(5) 1.0181(3) -0.19169(17) 0.0307(12) Uani 1 1 d . . . . .
H37 H 0.503757 1.025698 -0.197845 0.037 Uiso 1 1 calc R . . . .
C39 C 1.0930(6) 1.2283(4) -0.1379(2) 0.0427(16) Uani 1 1 d . . . . .
H39A H 1.160497 1.256951 -0.140575 0.051 Uiso 1 1 calc R . . . .
H39B H 1.118058 1.191136 -0.122946 0.051 Uiso 1 1 calc R . . . .
C36 C 0.6346(5) 1.0481(2) -0.15928(17) 0.0258(11) Uani 1 1 d . . . . .
C34 C 0.6801(6) 1.0069(3) 0.0996(2) 0.0391(14) Uani 1 1 d . . . . .
H34 H 0.698274 1.023644 0.126017 0.047 Uiso 1 1 calc R . . . .
C41 C 0.8592(5) 1.1586(3) -0.20963(16) 0.0327(12) Uani 1 1 d . . . . .
H41A H 0.788661 1.135296 -0.202610 0.049 Uiso 1 1 calc GR . . . .
H41B H 0.907018 1.133208 -0.227181 0.049 Uiso 1 1 calc GR . . . .
H41C H 0.837265 1.197689 -0.222624 0.049 Uiso 1 1 calc GR . . . .
C44 C 0.7945(6) 1.0035(3) 0.0750(3) 0.0516(19) Uani 1 1 d . . . . .
H44A H 0.844311 0.969887 0.085046 0.077 Uiso 1 1 calc GR . . . .
H44B H 0.836033 1.043512 0.076833 0.077 Uiso 1 1 calc GR . . . .
H44C H 0.775026 0.994985 0.047826 0.077 Uiso 1 1 calc GR . . . .
C40 C 0.9298(5) 1.1738(3) -0.17237(16) 0.0267(11) Uani 1 1 d . . . . .
H40 H 0.949481 1.132402 -0.160442 0.032 Uiso 1 1 calc R . . . .
C45 C 0.3539(6) 0.7059(3) 0.1238(2) 0.0398(15) Uani 1 1 d . . . . .
H45A H 0.269066 0.697481 0.124978 0.048 Uiso 1 1 calc R . . . .
H45B H 0.389694 0.675739 0.105567 0.048 Uiso 1 1 calc R . . . .
C42 C 0.5848(6) 1.3443(3) -0.1610(2) 0.0453(16) Uani 1 1 d . . . . .
H42 H 0.510919 1.354513 -0.150284 0.054 Uiso 1 1 calc R . . . .
C43 C 0.3606(6) 0.9554(3) 0.0856(2) 0.0422(15) Uani 1 1 d . . . . .
H43A H 0.339004 0.917628 0.100082 0.063 Uiso 1 1 calc GR . . . .
H43B H 0.304096 0.962581 0.064756 0.063 Uiso 1 1 calc GR . . . .
H43C H 0.360814 0.991467 0.103259 0.063 Uiso 1 1 calc GR . . . .
C46 C 0.5291(5) 0.9272(3) 0.15199(17) 0.0277(11) Uani 1 1 d . . . . .
C48 C 0.3888(7) 0.9183(3) 0.2194(2) 0.0470(17) Uani 1 1 d . . . . .
H48 H 0.341343 0.915386 0.241935 0.056 Uiso 1 1 calc R . . . .
C47 C 0.5070(6) 0.9812(3) 0.1756(2) 0.0417(15) Uani 1 1 d . . . . .
H47 H 0.538599 1.020659 0.168616 0.050 Uiso 1 1 calc R . . . .
C49 C 0.8184(5) 0.9911(3) -0.17195(18) 0.0328(13) Uani 1 1 d . . . . .
H49 H 0.896190 0.981151 -0.164860 0.039 Uiso 1 1 calc R . . . .
C50 C 0.7685(6) 0.9644(3) -0.20582(19) 0.0392(15) Uani 1 1 d . . . . .
H50 H 0.814004 0.938387 -0.222270 0.047 Uiso 1 1 calc R . . . .
C52 C 0.9367(8) 0.6572(4) 0.1954(2) 0.055(2) Uani 1 1 d . . . . .
H52 H 0.944315 0.618287 0.208539 0.066 Uiso 1 1 calc R . . . .
C51 C 0.6497(6) 0.9768(3) -0.21495(18) 0.0375(14) Uani 1 1 d . . . . .
H51 H 0.614802 0.957217 -0.236808 0.045 Uiso 1 1 calc R . . . .
C61 C 0.5101(6) 1.1749(4) -0.20125(19) 0.0452(17) Uani 1 1 d . . . . .
H61A H 0.587587 1.193568 -0.198103 0.068 Uiso 1 1 calc GR . . . .
H61B H 0.457841 1.205328 -0.213546 0.068 Uiso 1 1 calc GR . . . .
H61C H 0.515907 1.137507 -0.217623 0.068 Uiso 1 1 calc GR . . . .
C57 C 1.0338(6) 0.8829(4) 0.0698(2) 0.0463(17) Uani 1 1 d . . . . .
H57A H 1.021294 0.841395 0.058474 0.069 Uiso 1 1 calc GR . . . .
H57B H 1.113001 0.897179 0.063922 0.069 Uiso 1 1 calc GR . . . .
H57C H 0.977282 0.912503 0.058892 0.069 Uiso 1 1 calc GR . . . .
C54 C 0.4084(6) 0.6981(3) 0.1648(2) 0.0371(14) Uani 1 1 d . . . . .
H54A H 0.412448 0.653180 0.171770 0.044 Uiso 1 1 calc R . . . .
H54B H 0.359834 0.719823 0.184427 0.044 Uiso 1 1 calc R . . . .
C59 C 0.3193(6) 1.0953(4) -0.1203(2) 0.052(2) Uani 1 1 d . . . . .
H59A H 0.254155 1.064881 -0.120753 0.063 Uiso 1 1 calc R . . . .
H59B H 0.297373 1.130450 -0.103010 0.063 Uiso 1 1 calc R . . . .
C60 C 0.4338(6) 1.0522(3) -0.0601(2) 0.0424(15) Uani 1 1 d . . . . .
H60A H 0.496694 1.023125 -0.053380 0.064 Uiso 1 1 calc GR . . . .
H60B H 0.358885 1.034548 -0.051968 0.064 Uiso 1 1 calc GR . . . .
H60C H 0.446543 1.092272 -0.046915 0.064 Uiso 1 1 calc GR . . . .
C58 C 0.3436(5) 1.1200(4) -0.1620(2) 0.0511(19) Uani 1 1 d . . . . .
H58A H 0.279736 1.148014 -0.170474 0.061 Uiso 1 1 calc R . . . .
H58B H 0.348901 1.084581 -0.180459 0.061 Uiso 1 1 calc R . . . .
C55 C 0.9855(6) 0.9394(4) 0.1782(2) 0.0476(17) Uani 1 1 d . . . . .
H55A H 1.029705 0.911559 0.195859 0.057 Uiso 1 1 calc R . . . .
H55B H 0.983427 0.981908 0.189676 0.057 Uiso 1 1 calc R . . . .
C53 C 0.6036(6) 0.6701(3) 0.0516(2) 0.0397(14) Uani 1 1 d . . . . .
H53A H 0.543826 0.696017 0.064034 0.059 Uiso 1 1 calc GR . . . .
H53B H 0.568911 0.630360 0.043243 0.059 Uiso 1 1 calc GR . . . .
H53C H 0.635238 0.692160 0.029002 0.059 Uiso 1 1 calc GR . . . .
C63 C 0.7365(7) 1.3620(3) -0.2104(2) 0.0432(16) Uani 1 1 d . . . . .
H63 H 0.764697 1.384201 -0.232324 0.052 Uiso 1 1 calc R . . . .
C62 C 0.8078(6) 1.3161(3) -0.19225(19) 0.0358(13) Uani 1 1 d . . . . .
H62 H 0.882694 1.307064 -0.202544 0.043 Uiso 1 1 calc R . . . .
C66 C 1.0492(5) 1.2083(3) -0.17841(19) 0.0383(15) Uani 1 1 d . . . . .
H66A H 1.106233 1.179948 -0.190903 0.046 Uiso 1 1 calc R . . . .
H66B H 1.038554 1.245498 -0.195236 0.046 Uiso 1 1 calc R . . . .
C64 C 0.6243(7) 1.3746(3) -0.1959(2) 0.0495(19) Uani 1 1 d . . . . .
H64 H 0.574716 1.403031 -0.209123 0.059 Uiso 1 1 calc R . . . .
C65 C 1.0447(6) 0.9413(4) 0.1373(2) 0.0496(18) Uani 1 1 d . . . . .
H65A H 1.014982 0.977530 0.122328 0.060 Uiso 1 1 calc R . . . .
H65B H 1.130120 0.946140 0.140275 0.060 Uiso 1 1 calc R . . . .
C68 C 0.7543(8) 1.3788(3) -0.0777(2) 0.055(2) Uani 1 1 d . . . . .
H68A H 0.817176 1.364592 -0.094801 0.082 Uiso 1 1 calc GR . . . .
H68B H 0.786531 1.406043 -0.057446 0.082 Uiso 1 1 calc GR . . . .
H68C H 0.696569 1.402127 -0.092890 0.082 Uiso 1 1 calc GR . . . .
C67 C 1.0093(7) 1.2710(4) -0.0717(2) 0.0505(18) Uani 1 1 d . . . . .
H67A H 0.949194 1.298849 -0.061238 0.076 Uiso 1 1 calc GR . . . .
H67B H 1.086424 1.289293 -0.067133 0.076 Uiso 1 1 calc GR . . . .
H67C H 1.004434 1.230141 -0.058878 0.076 Uiso 1 1 calc GR . . . .
C70 C 0.4384(7) 0.9754(3) 0.2092(2) 0.0497(18) Uani 1 1 d . . . . .
H70 H 0.425608 1.011016 0.225140 0.060 Uiso 1 1 calc R . . . .
C74 C 0.4804(9) 1.3466(4) -0.0603(3) 0.073(3) Uani 1 1 d . . . . .
H74A H 0.490224 1.380847 -0.079347 0.087 Uiso 1 1 calc R . . . .
H74B H 0.409353 1.354859 -0.044741 0.087 Uiso 1 1 calc R . . . .
C69 C 1.0305(6) 0.7097(3) 0.0791(2) 0.0423(16) Uani 1 1 d . . . . .
H69A H 1.048832 0.746370 0.095058 0.063 Uiso 1 1 calc GR . . . .
H69B H 1.090511 0.704527 0.059083 0.063 Uiso 1 1 calc GR . . . .
H69C H 1.028309 0.672252 0.095556 0.063 Uiso 1 1 calc GR . . . .
C71 C 0.5272(7) 1.0085(3) 0.0474(2) 0.0462(17) Uani 1 1 d . . . . .
H71A H 0.583671 0.998678 0.026471 0.055 Uiso 1 1 calc R . . . .
H71B H 0.460411 1.031296 0.035869 0.055 Uiso 1 1 calc R . . . .
C73 C 0.9932(8) 0.7101(4) 0.2102(2) 0.056(2) Uani 1 1 d . . . . .
H73 H 1.043167 0.706164 0.232003 0.067 Uiso 1 1 calc R . . . .
C75 C 0.4109(6) 1.2312(3) -0.0558(2) 0.0504(18) Uani 1 1 d . . . . .
H75A H 0.417516 1.189909 -0.067993 0.076 Uiso 1 1 calc GR . . . .
H75B H 0.328362 1.241830 -0.052468 0.076 Uiso 1 1 calc GR . . . .
H75C H 0.449214 1.230441 -0.030349 0.076 Uiso 1 1 calc GR . . . .
C72 C 0.5867(7) 1.0490(3) 0.0799(2) 0.0457(17) Uani 1 1 d . . . . .
H72A H 0.623763 1.086597 0.068365 0.055 Uiso 1 1 calc R . . . .
H72B H 0.528130 1.062861 0.099174 0.055 Uiso 1 1 calc R . . . .
Cl1 Cl 0.6607(2) 0.53584(12) 0.18321(7) 0.0688(6) Uiso 1 1 d . . . . .
Cl2 Cl 0.2628(4) 1.3768(2) -0.18480(12) 0.1172(11) Uiso 1 1 d . . . . .
O1 O 0.6067(4) 0.4656(2) 0.18732(14) 0.0452(11) Uiso 1 1 d . . . . .
O3 O 0.7690(6) 0.5243(3) 0.20550(19) 0.0727(17) Uiso 1 1 d . . . . .
O2 O 0.7065(12) 0.5323(6) 0.1455(3) 0.060(3) Uiso 0.51 1 d . . P A 1
O4 O 0.5871(7) 0.5706(4) 0.2053(2) 0.0809(19) Uiso 1 1 d . . . . .
O5 O 0.2844(8) 1.3555(4) -0.1438(3) 0.104(2) Uiso 1 1 d . . . . .
O6 O 0.1370(7) 1.3742(3) -0.1871(2) 0.084(2) Uiso 1 1 d . . . . .
O7 O 0.3156(7) 1.4294(4) -0.1913(2) 0.095(2) Uiso 1 1 d . . . . .
O8 O 0.3068(13) 1.3128(7) -0.1984(5) 0.083(4) Uiso 0.54 1 d . . P B 1
O9 O 0.6513(10) 0.5481(5) 0.1470(3) 0.044(2) Uiso 0.49 1 d . . P A 2
O10 O 0.2952(16) 1.3365(8) -0.2192(6) 0.090(5) Uiso 0.46 1 d . . P B 2


_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 I1 2.5915(8) . ?
Fe1 P1 2.3013(15) . ?
Fe1 P2 2.2892(15) . ?
Fe1 P3 2.2714(15) . ?
Fe1 P4 2.2692(14) . ?
P1 C14 1.843(6) . ?
P1 C19 1.897(6) . ?
P1 C21 1.871(5) . ?
P2 C29 1.895(6) . ?
P2 C32 1.849(6) . ?
P2 C30 1.845(6) . ?
P3 C5 1.883(6) . ?
P3 C34 1.866(6) . ?
P3 C46 1.829(6) . ?
P4 C6 1.890(6) . ?
P4 C9 1.868(6) . ?
P4 C16 1.819(6) . ?
Fe2 I2 2.5924(7) . ?
Fe2 P5 2.2964(15) . ?
Fe2 P6 2.2821(15) . ?
Fe2 P7 2.2641(15) . ?
Fe2 P8 2.2694(14) . ?
P5 C1 1.851(6) . ?
P5 C13 1.890(6) . ?
P5 C40 1.857(5) . ?
P6 C12 1.897(6) . ?
P6 C38 1.865(6) . ?
P6 C36 1.848(6) . ?
P7 C26 1.862(7) . ?
P7 C23 1.827(6) . ?
P7 C24 1.889(7) . ?
P8 C3 1.899(5) . ?
P8 C11 1.865(5) . ?
P8 C35 1.828(5) . ?
C1 C23 1.397(8) . ?
C1 C62 1.390(8) . ?
C2 C3 1.543(8) . ?
C2 C10 1.532(9) . ?
C3 C28 1.522(8) . ?
C6 C7 1.551(9) . ?
C6 C69 1.540(9) . ?
C9 C8 1.531(8) . ?
C9 C53 1.529(9) . ?
C8 C7 1.515(9) . ?
C5 C43 1.529(9) . ?
C5 C71 1.539(9) . ?
C12 C59 1.535(9) . ?
C12 C60 1.524(9) . ?
C10 C11 1.536(8) . ?
C11 C27 1.526(8) . ?
C13 C39 1.543(10) . ?
C13 C67 1.531(9) . ?
C17 C16 1.407(8) . ?
C17 C52 1.376(9) . ?
C15 C14 1.393(8) . ?
C15 C48 1.398(9) . ?
C16 C32 1.403(8) . ?
C14 C46 1.397(8) . ?
C19 C20 1.520(8) . ?
C19 C45 1.534(8) . ?
C22 C21 1.525(8) . ?
C21 C54 1.523(8) . ?
C25 C24 1.518(11) . ?
C25 C74 1.514(14) . ?
C26 C74 1.560(11) . ?
C26 C75 1.516(10) . ?
C23 C42 1.387(8) . ?
C24 C68 1.546(9) . ?
C29 C57 1.542(10) . ?
C29 C65 1.528(9) . ?
C32 C33 1.398(8) . ?
C30 C31 1.536(9) . ?
C30 C55 1.531(9) . ?
C33 C73 1.395(10) . ?
C35 C36 1.405(8) . ?
C35 C49 1.387(7) . ?
C38 C61 1.519(9) . ?
C38 C58 1.525(9) . ?
C37 C36 1.387(8) . ?
C37 C51 1.385(9) . ?
C39 C66 1.510(9) . ?
C34 C44 1.531(9) . ?
C34 C72 1.523(9) . ?
C41 C40 1.520(8) . ?
C40 C66 1.538(8) . ?
C45 C54 1.521(9) . ?
C42 C64 1.408(9) . ?
C46 C47 1.405(8) . ?
C48 C70 1.363(10) . ?
C47 C70 1.374(10) . ?
C49 C50 1.390(9) . ?
C50 C51 1.395(10) . ?
C52 C73 1.371(12) . ?
C59 C58 1.523(11) . ?
C55 C65 1.532(11) . ?
C63 C62 1.391(9) . ?
C63 C64 1.378(10) . ?
C71 C72 1.539(11) . ?
Cl1 O1 1.595(5) . ?
Cl1 O3 1.451(7) . ?
Cl1 O2 1.375(12) . ?
Cl1 O4 1.329(7) . ?
Cl1 O9 1.251(10) . ?
Cl2 O5 1.472(9) . ?
Cl2 O6 1.417(8) . ?
Cl2 O7 1.270(8) . ?
Cl2 O8 1.499(14) . ?
Cl2 O10 1.480(17) . ?

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 I1 121.62(5) . . ?
P2 Fe1 I1 116.67(5) . . ?
P2 Fe1 P1 121.71(6) . . ?
P3 Fe1 I1 89.89(4) . . ?
P3 Fe1 P1 81.46(5) . . ?
P3 Fe1 P2 99.48(6) . . ?
P4 Fe1 I1 89.92(4) . . ?
P4 Fe1 P1 97.90(5) . . ?
P4 Fe1 P2 81.39(5) . . ?
P4 Fe1 P3 179.10(6) . . ?
C14 P1 Fe1 105.06(19) . . ?
C14 P1 C19 102.6(3) . . ?
C14 P1 C21 108.0(3) . . ?
C19 P1 Fe1 128.80(19) . . ?
C21 P1 Fe1 117.04(19) . . ?
C21 P1 C19 93.4(2) . . ?
C29 P2 Fe1 129.9(2) . . ?
C32 P2 Fe1 104.61(19) . . ?
C32 P2 C29 103.0(3) . . ?
C30 P2 Fe1 116.7(2) . . ?
C30 P2 C29 93.4(3) . . ?
C30 P2 C32 107.2(3) . . ?
C5 P3 Fe1 118.1(2) . . ?
C34 P3 Fe1 126.7(2) . . ?
C34 P3 C5 94.2(3) . . ?
C46 P3 Fe1 105.41(18) . . ?
C46 P3 C5 103.3(3) . . ?
C46 P3 C34 106.7(3) . . ?
C6 P4 Fe1 119.96(19) . . ?
C9 P4 Fe1 125.49(19) . . ?
C9 P4 C6 93.9(3) . . ?
C16 P4 Fe1 104.47(18) . . ?
C16 P4 C6 102.7(3) . . ?
C16 P4 C9 108.0(3) . . ?
P5 Fe2 I2 121.90(5) . . ?
P6 Fe2 I2 116.04(5) . . ?
P6 Fe2 P5 122.06(6) . . ?
P7 Fe2 I2 89.65(4) . . ?
P7 Fe2 P5 81.01(5) . . ?
P7 Fe2 P6 99.74(6) . . ?
P7 Fe2 P8 178.85(6) . . ?
P8 Fe2 I2 90.51(4) . . ?
P8 Fe2 P5 97.94(5) . . ?
P8 Fe2 P6 81.21(5) . . ?
C1 P5 Fe2 105.52(19) . . ?
C1 P5 C13 102.3(3) . . ?
C1 P5 C40 106.6(2) . . ?
C13 P5 Fe2 130.7(2) . . ?
C40 P5 Fe2 115.65(18) . . ?
C40 P5 C13 93.7(3) . . ?
C12 P6 Fe2 129.2(2) . . ?
C38 P6 Fe2 116.2(2) . . ?
C38 P6 C12 93.5(3) . . ?
C36 P6 Fe2 105.48(18) . . ?
C36 P6 C12 103.2(3) . . ?
C36 P6 C38 107.4(3) . . ?
C26 P7 Fe2 126.8(2) . . ?
C26 P7 C24 94.9(4) . . ?
C23 P7 Fe2 105.84(18) . . ?
C23 P7 C26 106.6(3) . . ?
C23 P7 C24 103.3(3) . . ?
C24 P7 Fe2 117.0(2) . . ?
C3 P8 Fe2 119.21(18) . . ?
C11 P8 Fe2 126.00(18) . . ?
C11 P8 C3 93.9(2) . . ?
C35 P8 Fe2 105.14(17) . . ?
C35 P8 C3 103.0(2) . . ?
C35 P8 C11 107.2(3) . . ?
C23 C1 P5 115.9(4) . . ?
C62 C1 P5 124.5(5) . . ?
C62 C1 C23 119.6(5) . . ?
C10 C2 C3 107.5(5) . . ?
C2 C3 P8 104.6(4) . . ?
C28 C3 P8 114.7(4) . . ?
C28 C3 C2 111.3(5) . . ?
C7 C6 P4 104.8(4) . . ?
C69 C6 P4 114.2(4) . . ?
C69 C6 C7 110.4(5) . . ?
C8 C9 P4 104.5(4) . . ?
C53 C9 P4 110.8(4) . . ?
C53 C9 C8 111.1(5) . . ?
C7 C8 C9 106.8(5) . . ?
C8 C7 C6 108.6(5) . . ?
C43 C5 P3 115.5(5) . . ?
C43 C5 C71 111.1(5) . . ?
C71 C5 P3 104.4(4) . . ?
C59 C12 P6 105.4(5) . . ?
C60 C12 P6 118.4(4) . . ?
C60 C12 C59 114.0(5) . . ?
C2 C10 C11 106.2(5) . . ?
C10 C11 P8 104.5(4) . . ?
C27 C11 P8 110.8(4) . . ?
C27 C11 C10 111.1(5) . . ?
C39 C13 P5 105.0(4) . . ?
C67 C13 P5 117.9(5) . . ?
C67 C13 C39 114.2(6) . . ?
C52 C17 C16 119.1(6) . . ?
C14 C15 C48 119.9(6) . . ?
C17 C16 P4 125.1(5) . . ?
C32 C16 P4 114.3(4) . . ?
C32 C16 C17 120.2(5) . . ?
C15 C14 P1 124.3(5) . . ?
C15 C14 C46 119.3(5) . . ?
C46 C14 P1 116.4(4) . . ?
C20 C19 P1 118.5(4) . . ?
C20 C19 C45 115.1(5) . . ?
C45 C19 P1 105.7(4) . . ?
C22 C21 P1 116.9(4) . . ?
C54 C21 P1 106.1(4) . . ?
C54 C21 C22 115.2(5) . . ?
C74 C25 C24 108.7(6) . . ?
C74 C26 P7 103.1(6) . . ?
C75 C26 P7 113.9(5) . . ?
C75 C26 C74 111.4(6) . . ?
C1 C23 P7 114.0(4) . . ?
C42 C23 P7 125.5(5) . . ?
C42 C23 C1 120.2(5) . . ?
C25 C24 P7 103.9(6) . . ?
C25 C24 C68 109.8(6) . . ?
C68 C24 P7 114.1(5) . . ?
C57 C29 P2 117.0(4) . . ?
C65 C29 P2 106.2(4) . . ?
C65 C29 C57 114.7(6) . . ?
C16 C32 P2 115.8(4) . . ?
C33 C32 P2 125.0(5) . . ?
C33 C32 C16 119.2(6) . . ?
C31 C30 P2 116.2(4) . . ?
C55 C30 P2 106.9(4) . . ?
C55 C30 C31 115.3(5) . . ?
C73 C33 C32 119.5(7) . . ?
C36 C35 P8 113.8(4) . . ?
C49 C35 P8 125.5(4) . . ?
C49 C35 C36 120.4(5) . . ?
C61 C38 P6 116.8(4) . . ?
C61 C38 C58 114.8(6) . . ?
C58 C38 P6 105.4(5) . . ?
C51 C37 C36 120.2(6) . . ?
C66 C39 C13 108.0(5) . . ?
C35 C36 P6 115.8(4) . . ?
C37 C36 P6 125.0(4) . . ?
C37 C36 C35 119.2(5) . . ?
C44 C34 P3 112.2(4) . . ?
C72 C34 P3 104.3(4) . . ?
C72 C34 C44 111.7(6) . . ?
C41 C40 P5 116.5(4) . . ?
C41 C40 C66 116.4(5) . . ?
C66 C40 P5 105.6(4) . . ?
C54 C45 C19 108.9(5) . . ?
C23 C42 C64 119.6(6) . . ?
C14 C46 P3 114.5(4) . . ?
C14 C46 C47 119.7(5) . . ?
C47 C46 P3 125.6(5) . . ?
C70 C48 C15 120.3(6) . . ?
C70 C47 C46 119.7(6) . . ?
C35 C49 C50 120.0(6) . . ?
C49 C50 C51 119.5(6) . . ?
C73 C52 C17 121.1(7) . . ?
C37 C51 C50 120.5(6) . . ?
C45 C54 C21 108.3(5) . . ?
C58 C59 C12 108.3(5) . . ?
C59 C58 C38 107.6(5) . . ?
C30 C55 C65 107.3(5) . . ?
C64 C63 C62 120.2(6) . . ?
C1 C62 C63 120.3(6) . . ?
C39 C66 C40 107.2(5) . . ?
C63 C64 C42 120.0(6) . . ?
C29 C65 C55 109.2(6) . . ?
C48 C70 C47 121.0(6) . . ?
C25 C74 C26 106.3(6) . . ?
C72 C71 C5 106.1(5) . . ?
C52 C73 C33 120.7(6) . . ?
C34 C72 C71 106.9(5) . . ?
O3 Cl1 O1 97.0(3) . . ?
O2 Cl1 O1 100.0(5) . . ?
O2 Cl1 O3 99.0(6) . . ?
O4 Cl1 O1 102.6(4) . . ?
O4 Cl1 O3 108.7(4) . . ?
O4 Cl1 O2 141.4(7) . . ?
O9 Cl1 O1 104.0(5) . . ?
O9 Cl1 O3 127.6(6) . . ?
O9 Cl1 O4 112.5(6) . . ?
O5 Cl2 O8 87.8(7) . . ?
O5 Cl2 O10 121.6(9) . . ?
O6 Cl2 O5 101.8(6) . . ?
O6 Cl2 O8 106.1(7) . . ?
O6 Cl2 O10 100.4(8) . . ?
O7 Cl2 O5 110.4(6) . . ?
O7 Cl2 O6 119.3(6) . . ?
O7 Cl2 O8 124.6(7) . . ?
O7 Cl2 O10 104.1(8) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
12 17 -15 0.0638 12.0000 16.9999 -14.9996 0.4350 -0.1458 0.8920
-13 -16 -11 0.0498 -13.0000 -15.9999 -11.0004 -0.8207 0.2773 -0.5206
3 0 47 0.0757 3.0000 -0.0000 47.0000 0.7601 -0.2662 -0.6031
15 -9 -2 0.0268 15.0000 -9.0002 -2.0002 0.6944 0.6026 0.3818
13 -14 10 0.0283 13.0000 -14.0002 9.9998 0.7408 0.6248 0.0566
-15 6 8 0.0506 -15.0000 6.0002 8.0001 -0.6230 -0.5553 -0.5193
-15 9 2 0.0357 -15.0000 9.0002 2.0002 -0.6944 -0.6026 -0.3818
2 -28 -16 0.0638 2.0001 -28.0001 -16.0006 -0.1720 0.9905 -0.1419
-8 11 38 0.0684 -8.0000 11.0001 38.0002 0.1244 -0.7659 -0.6565
5 27 -14 0.0830 4.9999 27.0000 -13.9995 0.1247 -0.6006 0.8054
-16 0 -8 0.0327 -16.0000 0.0002 -8.0000 -0.8941 -0.2852 -0.4091
-12 17 13 0.0493 -12.0001 17.0002 13.0003 -0.3853 -0.8546 -0.3193

_olex2_date_sample_data_collection 2014-02-27
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF-d8'
