# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2099718'
loop_
_audit_author_name
_audit_author_address
'Carsten Donsbach'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;
_audit_creation_date             2021-07-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_audit_contact_author            
;
      Prof. Dr. Claus Feldmann
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H8 Fe I2 O2'
_chemical_formula_sum            'C2 H8 Fe I2 O2'
_chemical_formula_weight         373.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   4.119(3)
_cell_length_b                   6.285(4)
_cell_length_c                   7.831(6)
_cell_angle_alpha                91.64(6)
_cell_angle_beta                 92.50(6)
_cell_angle_gamma                95.76(5)
_cell_volume                     201.4(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1502
_cell_measurement_temperature    213
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.601
_exptl_absorpt_coefficient_mu    9.455
_exptl_absorpt_correction_T_max  0.4155
_exptl_absorpt_correction_T_min  0.2483
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.081
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             168
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
21 30 -4 0.0977
30 -29 -8 0.0776
-2 19 30 0.0635
-22 21 30 0.0803
-10 -27 30 0.0672
2 -30 -3 0.0979
-1 -1 -15 0.0578
1 14 -30 0.0687

_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_unetI/netI     0.1151
_diffrn_reflns_Laue_measured_fraction_full 0.729
_diffrn_reflns_Laue_measured_fraction_max 0.729
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1122
_diffrn_reflns_point_group_measured_fraction_full 0.729
_diffrn_reflns_point_group_measured_fraction_max 0.729
_diffrn_reflns_theta_full        24.986
_diffrn_reflns_theta_max         24.986
_diffrn_reflns_theta_min         3.259
_diffrn_ambient_temperature      213.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.729
_diffrn_measured_fraction_theta_max 0.729
_diffrn_measurement_details      
;
 271 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                372
_reflns_number_total             518
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area LANA 1.71.6.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.122
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.310
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         518
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      0.984
_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)+(0.0771P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1337
_refine_special_details          Twin
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
 Fe02-H1
 2.597799 with sigma of 0.02
 C004-H1
 1.869975 with sigma of 0.02
3.a Idealised Me refined as rotating group:
 C004(H00A,H00B,H00C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I001 I 0.0434(2) 0.72759(19) 0.68627(19) 0.0357(5) Uani 1 1 d . . . . .
Fe02 Fe 0.500000 0.500000 0.500000 0.0317(9) Uani 1 2 d DS . P . .
O1 O 0.544(3) 0.7458(18) 0.3257(18) 0.037(3) Uani 1 1 d D . . . .
H1 H 0.69(2) 0.850(11) 0.350(7) 0.055 Uiso 1 1 d D U . . .
C004 C 0.451(5) 0.752(4) 0.150(3) 0.055(6) Uani 1 1 d D . . . .
H00A H 0.266346 0.646667 0.122780 0.082 Uiso 1 1 calc R U . . .
H00B H 0.632648 0.721368 0.081728 0.082 Uiso 1 1 calc R U . . .
H00C H 0.390023 0.893651 0.124513 0.082 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 Fe02 2.852(2) 1_455 ?
I001 Fe02 2.893(2) . ?
Fe02 O1 2.090(13) . ?
Fe02 O1 2.090(13) 2_666 ?
O1 H1 0.852(10) . ?
O1 C004 1.42(3) . ?
C004 H00A 0.9700 . ?
C004 H00B 0.9700 . ?
C004 H00C 0.9700 . ?

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
Fe02 I001 Fe02 91.59(6) 1_455 . ?
I001 Fe02 I001 91.59(6) 1_655 . ?
I001 Fe02 I001 88.41(6) 2_566 . ?
I001 Fe02 I001 180.0 2_566 1_655 ?
I001 Fe02 I001 91.59(6) 2_566 2_666 ?
I001 Fe02 I001 88.41(7) 1_655 2_666 ?
I001 Fe02 I001 180.00(4) . 2_666 ?
O1 Fe02 I001 89.9(4) . . ?
O1 Fe02 I001 86.5(3) 2_666 2_566 ?
O1 Fe02 I001 89.9(4) 2_666 2_666 ?
O1 Fe02 I001 93.5(3) 2_666 1_655 ?
O1 Fe02 I001 93.5(3) . 2_566 ?
O1 Fe02 I001 86.5(3) . 1_655 ?
O1 Fe02 I001 90.1(4) 2_666 . ?
O1 Fe02 I001 90.1(4) . 2_666 ?
O1 Fe02 O1 180.0(6) 2_666 . ?
Fe02 O1 H1 117(2) . . ?
C004 O1 Fe02 132.1(12) . . ?
C004 O1 H1 108(3) . . ?
O1 C004 H00A 109.5 . . ?
O1 C004 H00B 109.5 . . ?
O1 C004 H00C 109.5 . . ?
H00A C004 H00B 109.5 . . ?
H00A C004 H00C 109.5 . . ?
H00B C004 H00C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_compound_1          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.729 Why?  
RESPONSE:  Lack of data due to twinned crystal. Only data of one domain usable.
;
_vrf_PLAT911_compound_1          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.594        192 Report
RESPONSE:  Lack of data due to twinned crystal. Only data of one domain usable.
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_compound_2
_database_code_depnum_ccdc_archive 'CCDC 2099719'
loop_
_audit_author_name
_audit_author_address
'Carsten Donsbach'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;
_audit_creation_date             2021-07-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_audit_contact_author            
;
      Prof. Dr. Claus Feldmann
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C18 H15 Fe1 I3 P1, C19 H18 P1, 0.25(C18 H15 P1), 1.5(C7 H8)'
_chemical_formula_sum            'C52 H48.75 Fe I3 P2.25'
_chemical_formula_weight         1179.89
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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      hexagonal
_space_group_IT_number           173
_space_group_name_H-M_alt        'P 63'
_space_group_name_Hall           'P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'

_cell_length_a                   15.8388(8)
_cell_length_b                   15.8388(8)
_cell_length_c                   46.513(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10105.3(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7980
_cell_measurement_temperature    213.15
_cell_measurement_theta_max      23.47
_cell_measurement_theta_min      1.425
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.535
_exptl_absorpt_coefficient_mu    2.235
_exptl_absorpt_correction_T_max  0.9421
_exptl_absorpt_correction_T_min  0.6293
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4636
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.1233
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_number            20673
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.485
_diffrn_ambient_temperature      213.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.918
_reflns_Friedel_fraction_max     0.918
_reflns_number_gt                4865
_reflns_number_total             11403
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.53(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.714
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         11403
_refine_ls_number_restraints     367
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      0.706
_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)+(0.0347P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0758
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.47(3)
 0.53(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
C53 \\sim C58 \\sim C57 \\sim C56 \\sim C55 \\sim C54: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C66 \\sim C71 \\sim C70 \\sim C69 \\sim C68 \\sim C67: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C65 \\sim C59 \\sim C64 \\sim C63 \\sim C62 \\sim C60 \\sim C61: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C53A \\sim C58A \\sim C57A \\sim C56A \\sim C55A \\sim C54A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
Uanis(C53) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C56)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C66) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C67) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C53A) \\sim Ueq, Uanis(C58A) \\sim Ueq, Uanis(C57A) \\sim Ueq,
Uanis(C56A) \\sim Ueq, Uanis(C55A) \\sim Ueq, Uanis(C54A) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
4. Rigid body (RIGU) restrains
 C53, C58, C57, C56, C55, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C66, C71, C70, C69, C68, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53A, C58A, C57A, C56A, C55A, C54A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C54A)=Sof(H54A)=Sof(C53A)=Sof(C58A)=Sof(H58A)=Sof(C57A)=Sof(H57A)=
 Sof(C56A)=Sof(H56A)=Sof(C55A)=Sof(H55A)=1-FVAR(1)
 Sof(C53)=Sof(C54)=Sof(H54)=Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56)=Sof(C57)=
 Sof(H57)=Sof(C58)=Sof(H58)=FVAR(1)
 Fixed Sof: H52A(0.33333) H52B(0.33333) H52C(0.33333) H31A(0.33333)
 H31B(0.33333) H31C(0.33333) H38A(0.33333) H38B(0.33333) H38C(0.33333)
 H45A(0.33333) H45B(0.33333) H45C(0.33333)
6.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C26(H26), C24(H24), C37(H37), C15(H15), C27(H27), C20(H20),
 C42(H42), C47(H47), C28(H28), C40(H40), C12(H12), C54(H54), C55(H55), C56(H56),
  C57(H57), C58(H58), C30(H30), C33(H33), C67(H67), C6(H6), C68(H68), C4(H4),
 C2(H2), C3(H3), C64(H64), C60(H60), C61(H61), C62(H62), C63(H63), C43(H43),
 C17(H17), C21(H21), C36(H36), C8(H8), C29(H29), C18(H18), C70(H70), C41(H41),
 C10(H10), C71(H71), C11(H11), C69(H69), C48(H48), C49(H49), C50(H50), C51(H51),
  C5(H5), C34(H34), C9(H9), C23(H23), C35(H35), C22(H22), C44(H44), C16(H16),
 C54A(H54A), C58A(H58A), C57A(H57A), C56A(H56A), C55A(H55A)
6.b Fitted hexagon refined as free rotating group:
 C53(C54,C55,C56,C57,C58), C64(C59,C60,C61,C62,C63), C54A(C53A,C58A,C57A,C56A,
 C55A)
6.c Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C31(H31A,H31B,H31C), C65(H65A,H65B,H65C), C72(H72A,H72B,
 H72C), C38(H38A,H38B,H38C), C45(H45A,H45B,H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I3 I -0.90654(7) -2.09146(7) 0.20545(2) 0.0806(3) Uani 1 1 d . . . . .
Fe3 Fe -1.000000 -2.000000 0.19149(7) 0.0645(10) Uani 1 3 d S T P . .
P3 P -1.000000 -2.000000 0.13843(14) 0.0577(16) Uani 1 3 d S T P . .
I4 I -0.76234(7) -1.24391(7) 0.31136(2) 0.0817(3) Uani 1 1 d . . . . .
Fe4 Fe -0.666667 -1.333333 0.32522(7) 0.0642(10) Uani 1 3 d S T P . .
P4 P -0.666667 -1.333333 0.37829(14) 0.0596(18) Uani 1 3 d S T P . .
I2 I -1.15169(6) -1.59971(7) 0.09225(2) 0.0837(3) Uani 1 1 d . . . . .
Fe2 Fe -1.333333 -1.666667 0.07832(6) 0.0587(8) Uani 1 3 d S T P . .
P2 P -1.333333 -1.666667 0.02611(13) 0.0560(16) Uani 1 3 d S T P . .
I1 I -1.79782(7) -2.50868(6) -0.07198(2) 0.0954(3) Uani 1 1 d . . . . .
Fe1 Fe -1.666667 -2.333333 -0.05600(6) 0.0644(9) Uani 1 3 d S T P . .
P1 P -1.666667 -2.333333 -0.00287(14) 0.0611(18) Uani 1 3 d S T P . .
P6 P -1.333333 -1.666667 0.19445(13) 0.0616(17) Uani 1 3 d S T P . .
P7 P -1.333333 -1.666667 0.32529(13) 0.0608(18) Uani 1 3 d S T P . .
P8 P -1.000000 -2.000000 0.37523(13) 0.0564(17) Uani 1 3 d S T P . .
P9 P -1.000000 -2.000000 0.02356(16) 0.104(3) Uani 1 3 d S T P . .
P5 P -0.666667 -1.333333 0.13962(15) 0.0683(19) Uani 1 3 d S T P . .
C14 C -1.1302(9) -2.0037(10) 0.0967(3) 0.077(4) Uani 1 1 d . . . . .
H14 H -1.123003 -2.052588 0.087528 0.092 Uiso 1 1 calc R U . . .
C26 C -0.7640(11) -1.5333(11) 0.1395(4) 0.087(5) Uani 1 1 d . . . . .
H26 H -0.723292 -1.527633 0.154980 0.105 Uiso 1 1 calc R U . . .
C24 C -0.8670(11) -1.4319(11) 0.3825(3) 0.087(5) Uani 1 1 d . . . . .
H24 H -0.863405 -1.395986 0.366018 0.104 Uiso 1 1 calc R U . . .
C37 C -1.3182(10) -1.8039(10) 0.2269(3) 0.075(4) Uani 1 1 d . . . . .
H37 H -1.377687 -1.818116 0.235426 0.090 Uiso 1 1 calc R U . . .
C39 C -1.2119(9) -1.6125(9) 0.3124(3) 0.065(4) Uani 1 1 d . . . . .
C15 C -1.1892(10) -1.9720(10) 0.0844(3) 0.090(5) Uani 1 1 d . . . . .
H15 H -1.220875 -1.998581 0.066858 0.108 Uiso 1 1 calc R U . . .
C25 C -0.7567(9) -1.4512(10) 0.1271(3) 0.066(4) Uani 1 1 d . . . . .
C27 C -0.8313(13) -1.6242(12) 0.1292(3) 0.092(5) Uani 1 1 d . . . . .
H27 H -0.832536 -1.679944 0.136694 0.110 Uiso 1 1 calc R U . . .
C32 C -1.2774(9) -1.7335(8) 0.2064(3) 0.058(3) Uani 1 1 d . . . . .
C20 C -0.7904(9) -1.4744(9) 0.4182(3) 0.071(4) Uani 1 1 d . . . . .
H20 H -0.733584 -1.467992 0.426693 0.085 Uiso 1 1 calc R U . . .
C42 C -1.0193(12) -1.5199(14) 0.2951(4) 0.094(5) Uani 1 1 d . . . . .
H42 H -0.953948 -1.488277 0.289017 0.113 Uiso 1 1 calc R U . . .
C52 C -1.000000 -2.000000 0.3366(4) 0.061(6) Uani 1 3 d S T P . .
H52A H -1.049831 -2.063276 0.329674 0.092 Uiso 0.3333 1 calc R U P A -1
H52B H -0.936724 -1.986555 0.329674 0.092 Uiso 0.3333 1 calc R U P A -1
H52C H -1.013445 -1.950169 0.329674 0.092 Uiso 0.3333 1 calc R U P A -1
C47 C -1.1265(10) -1.9746(9) 0.4101(3) 0.069(4) Uani 1 1 d . . . . .
H47 H -1.070283 -1.924464 0.418931 0.082 Uiso 1 1 calc R U . . .
C28 C -0.8949(11) -1.6342(11) 0.1086(3) 0.090(5) Uani 1 1 d . . . . .
H28 H -0.943128 -1.696796 0.102735 0.108 Uiso 1 1 calc R U . . .
C40 C -1.1829(10) -1.6545(10) 0.2915(3) 0.074(4) Uani 1 1 d . . . . .
H40 H -1.228200 -1.714592 0.283329 0.089 Uiso 1 1 calc R U . . .
C7 C -1.2491(8) -1.6988(9) 0.0103(3) 0.059(3) Uani 1 1 d . . . . .
C12 C -1.2417(11) -1.7735(11) 0.0216(3) 0.095(5) Uani 1 1 d . . . . .
H12 H -1.282266 -1.808662 0.037058 0.114 Uiso 1 1 calc R U . . .
C53 C -1.1159(12) -2.048(2) 0.0117(7) 0.103(11) Uani 0.61(4) 1 d G U P B 1
C54 C -1.1886(16) -2.131(2) 0.0252(8) 0.134(12) Uani 0.61(4) 1 d G U P B 1
H54 H -1.172676 -2.159045 0.040569 0.161 Uiso 0.61(4) 1 calc R U P B 1
C55 C -1.2848(14) -2.172(2) 0.0162(9) 0.135(13) Uani 0.61(4) 1 d G U P B 1
H55 H -1.333922 -2.227767 0.025347 0.162 Uiso 0.61(4) 1 calc R U P B 1
C56 C -1.3083(14) -2.130(3) -0.0065(10) 0.156(16) Uani 0.61(4) 1 d G U P B 1
H56 H -1.373342 -2.157859 -0.012639 0.187 Uiso 0.61(4) 1 calc R U P B 1
C57 C -1.236(2) -2.047(3) -0.0201(8) 0.146(13) Uani 0.61(4) 1 d G U P B 1
H57 H -1.251514 -2.019231 -0.035404 0.176 Uiso 0.61(4) 1 calc R U P B 1
C58 C -1.1394(17) -2.006(2) -0.0110(7) 0.114(11) Uani 0.61(4) 1 d G U P B 1
H58 H -1.090266 -1.950509 -0.020183 0.137 Uiso 0.61(4) 1 calc R U P B 1
C30 C -0.8191(9) -1.4603(10) 0.1056(3) 0.072(4) Uani 1 1 d . . . . .
H30 H -0.815016 -1.404461 0.097112 0.087 Uiso 1 1 calc R U . . .
C1 C -1.5714(8) -2.2226(8) 0.0137(3) 0.058(3) Uani 1 1 d . . . . .
C31 C -0.666667 -1.333333 0.1775(5) 0.079(8) Uani 1 3 d S T P . .
H31A H -0.731343 -1.351651 0.184457 0.118 Uiso 0.3333 1 calc R U P C -1
H31B H -0.620308 -1.268657 0.184457 0.118 Uiso 0.3333 1 calc R U P C -1
H31C H -0.648349 -1.379692 0.184457 0.118 Uiso 0.3333 1 calc R U P C -1
C33 C -1.1887(10) -1.7138(10) 0.1945(3) 0.103(6) Uani 1 1 d . . . . .
H33 H -1.159370 -1.665034 0.180346 0.123 Uiso 1 1 calc R U . . .
C67 C -1.0346(13) -1.7804(14) 0.3093(4) 0.119(6) Uani 1 1 d . U . . .
H67 H -0.978901 -1.717962 0.309436 0.143 Uiso 1 1 calc R U . . .
C6 C -1.5217(8) -2.2239(9) 0.0380(3) 0.068(3) Uani 1 1 d . . . . .
H6 H -1.534318 -2.284075 0.045650 0.082 Uiso 1 1 calc R U . . .
C68 C -1.0518(17) -1.8442(18) 0.2871(4) 0.141(7) Uani 1 1 d . U . . .
H68 H -1.008372 -1.825451 0.271473 0.170 Uiso 1 1 calc R U . . .
C13 C -1.0827(8) -1.9651(9) 0.1218(3) 0.057(3) Uani 1 1 d . . . . .
C4 C -1.4383(9) -2.0509(10) 0.0414(3) 0.090(4) Uani 1 1 d . . . . .
H4 H -1.394359 -1.992716 0.050774 0.108 Uiso 1 1 calc R U . . .
C2 C -1.5525(9) -2.1322(10) 0.0030(3) 0.083(4) Uani 1 1 d . . . . .
H2 H -1.583617 -2.129047 -0.013787 0.100 Uiso 1 1 calc R U . . .
C3 C -1.4894(12) -2.0496(11) 0.0169(4) 0.114(6) Uani 1 1 d . . . . .
H3 H -1.479484 -1.989494 0.010017 0.137 Uiso 1 1 calc R U . . .
C64 C -1.4517(9) -2.0809(10) 0.2095(4) 0.130(6) Uani 1 1 d G U . . .
H64 H -1.390419 -2.076005 0.211878 0.156 Uiso 1 1 calc R U . . .
C59 C -1.4700(11) -2.0407(8) 0.1854(3) 0.135(6) Uani 1 1 d G U . . .
C60 C -1.5605(14) -2.0479(8) 0.1819(3) 0.153(7) Uani 1 1 d G U . . .
H60 H -1.572931 -2.020754 0.165594 0.184 Uiso 1 1 calc R U . . .
C61 C -1.6328(9) -2.0954(10) 0.2025(4) 0.164(8) Uani 1 1 d G U . . .
H61 H -1.693993 -2.100301 0.200131 0.197 Uiso 1 1 calc R U . . .
C62 C -1.6144(11) -2.1356(8) 0.2266(3) 0.177(9) Uani 1 1 d G U . . .
H62 H -1.663269 -2.167697 0.240542 0.212 Uiso 1 1 calc R U . . .
C63 C -1.5239(14) -2.1284(9) 0.2301(3) 0.159(8) Uani 1 1 d G U . . .
H63 H -1.511483 -2.155551 0.246416 0.191 Uiso 1 1 calc R U . . .
C43 C -1.0471(12) -1.4799(12) 0.3156(5) 0.116(6) Uani 1 1 d . . . . .
H43 H -1.001227 -1.420455 0.324041 0.139 Uiso 1 1 calc R U . . .
C17 C -1.1526(12) -1.8621(11) 0.1231(4) 0.103(5) Uani 1 1 d . . . . .
H17 H -1.157773 -1.811877 0.132142 0.123 Uiso 1 1 calc R U . . .
C21 C -0.8820(11) -1.5389(9) 0.4301(3) 0.085(4) Uani 1 1 d . . . . .
H21 H -0.886218 -1.575425 0.446523 0.102 Uiso 1 1 calc R U . . .
C19 C -0.7836(9) -1.4208(9) 0.3943(3) 0.061(4) Uani 1 1 d . . . . .
C36 C -1.2719(14) -1.8547(11) 0.2353(4) 0.097(5) Uani 1 1 d . . . . .
H36 H -1.299650 -1.903104 0.249514 0.117 Uiso 1 1 calc R U . . .
C8 C -1.1884(8) -1.6477(9) -0.0123(3) 0.065(3) Uani 1 1 d . . . . .
H8 H -1.191799 -1.595066 -0.020424 0.078 Uiso 1 1 calc R U . . .
C29 C -0.8900(9) -1.5542(11) 0.0961(3) 0.088(4) Uani 1 1 d . . . . .
H29 H -0.933315 -1.561315 0.081225 0.105 Uiso 1 1 calc R U . . .
C18 C -1.0960(10) -1.8956(10) 0.1352(3) 0.083(4) Uani 1 1 d . . . . .
H18 H -1.065814 -1.870428 0.153012 0.100 Uiso 1 1 calc R U . . .
C70 C -1.1948(17) -1.9627(18) 0.3086(6) 0.157(9) Uani 1 1 d . U . . .
H70 H -1.250831 -2.024903 0.308242 0.189 Uiso 1 1 calc R U . . .
C41 C -1.0857(12) -1.6069(13) 0.2827(3) 0.086(4) Uani 1 1 d . . . . .
H41 H -1.065550 -1.634488 0.268278 0.103 Uiso 1 1 calc R U . . .
C10 C -1.1178(11) -1.7502(13) -0.0114(3) 0.098(5) Uani 1 1 d . . . . .
H10 H -1.074044 -1.768163 -0.018960 0.118 Uiso 1 1 calc R U . . .
C65 C -1.3999(16) -1.9892(12) 0.1645(4) 0.192(10) Uani 1 1 d . U . . .
H65A H -1.335420 -1.963390 0.172839 0.288 Uiso 1 1 calc R U . . .
H65B H -1.407730 -1.935828 0.157533 0.288 Uiso 1 1 calc R U . . .
H65C H -1.407584 -2.032362 0.148727 0.288 Uiso 1 1 calc R U . . .
C66 C -1.1008(14) -1.8103(16) 0.3314(5) 0.116(5) Uani 1 1 d . U . . .
C71 C -1.1801(14) -1.9008(16) 0.3320(5) 0.130(7) Uani 1 1 d . U . . .
H71 H -1.223883 -1.921527 0.347485 0.156 Uiso 1 1 calc R U . . .
C11 C -1.1760(13) -1.8003(12) 0.0111(4) 0.114(6) Uani 1 1 d . . . . .
H11 H -1.172007 -1.852285 0.019406 0.137 Uiso 1 1 calc R U . . .
C69 C -1.135(2) -1.937(2) 0.2878(5) 0.165(9) Uani 1 1 d . U . . .
H69 H -1.146188 -1.981572 0.272823 0.198 Uiso 1 1 calc R U . . .
C72 C -1.0909(16) -1.7474(17) 0.3548(4) 0.196(11) Uani 1 1 d . . . . .
H72A H -1.129705 -1.716836 0.351005 0.295 Uiso 1 1 calc R U . . .
H72B H -1.022929 -1.697457 0.356846 0.295 Uiso 1 1 calc R U . . .
H72C H -1.113196 -1.785057 0.372403 0.295 Uiso 1 1 calc R U . . .
C48 C -1.2146(11) -1.9941(9) 0.4193(3) 0.075(4) Uani 1 1 d . . . . .
H48 H -1.218813 -1.957087 0.434472 0.090 Uiso 1 1 calc R U . . .
C49 C -1.2984(11) -2.0663(12) 0.4074(3) 0.087(4) Uani 1 1 d . . . . .
H49 H -1.359646 -2.079892 0.414358 0.104 Uiso 1 1 calc R U . . .
C50 C -1.2912(10) -2.1190(10) 0.3848(3) 0.093(5) Uani 1 1 d . . . . .
H50 H -1.347766 -2.167925 0.375783 0.112 Uiso 1 1 calc R U . . .
C51 C -1.2010(11) -2.0992(10) 0.3756(3) 0.083(5) Uani 1 1 d . . . . .
H51 H -1.196098 -2.135798 0.360460 0.100 Uiso 1 1 calc R U . . .
C46 C -1.1171(9) -2.0262(9) 0.3882(3) 0.058(3) Uani 1 1 d . . . . .
C5 C -1.4538(9) -2.1386(10) 0.0512(3) 0.077(4) Uani 1 1 d . . . . .
H5 H -1.418098 -2.140984 0.067006 0.093 Uiso 1 1 calc R U . . .
C38 C -1.333333 -1.666667 0.1561(4) 0.085(8) Uani 1 3 d S T P . .
H38A H -1.266820 -1.637385 0.149183 0.128 Uiso 0.3333 1 calc R U P D -1
H38B H -1.362615 -1.629434 0.149183 0.128 Uiso 0.3333 1 calc R U P D -1
H38C H -1.370566 -1.733180 0.149183 0.128 Uiso 0.3333 1 calc R U P D -1
C45 C -1.333333 -1.666667 0.3628(5) 0.107(10) Uani 1 3 d S T P . .
H45A H -1.290213 -1.689144 0.369796 0.160 Uiso 0.3333 1 calc R U P E -1
H45B H -1.398931 -1.709787 0.369796 0.160 Uiso 0.3333 1 calc R U P E -1
H45C H -1.310856 -1.601069 0.369796 0.160 Uiso 0.3333 1 calc R U P E -1
C34 C -1.1437(13) -1.7638(14) 0.2029(5) 0.115(6) Uani 1 1 d . . . . .
H34 H -1.083436 -1.749294 0.194830 0.138 Uiso 1 1 calc R U . . .
C9 C -1.1228(9) -1.6728(10) -0.0232(3) 0.077(4) Uani 1 1 d . . . . .
H9 H -1.081709 -1.637340 -0.038512 0.093 Uiso 1 1 calc R U . . .
C23 C -0.9584(11) -1.4958(13) 0.3945(4) 0.101(6) Uani 1 1 d . . . . .
H23 H -1.015425 -1.501989 0.386290 0.122 Uiso 1 1 calc R U . . .
C35 C -1.1864(15) -1.8339(14) 0.2228(5) 0.111(7) Uani 1 1 d . . . . .
H35 H -1.156193 -1.869692 0.228179 0.133 Uiso 1 1 calc R U . . .
C22 C -0.9636(10) -1.5486(10) 0.4181(4) 0.090(5) Uani 1 1 d . . . . .
H22 H -1.024705 -1.592168 0.426137 0.108 Uiso 1 1 calc R U . . .
C44 C -1.1427(11) -1.5257(11) 0.3243(4) 0.108(6) Uani 1 1 d . . . . .
H44 H -1.161381 -1.497077 0.338845 0.130 Uiso 1 1 calc R U . . .
C16 C -1.2012(10) -1.9006(11) 0.0981(4) 0.091(5) Uani 1 1 d . . . . .
H16 H -1.242177 -1.879476 0.090300 0.109 Uiso 1 1 calc R U . . .
C54A C -1.205(3) -2.121(2) 0.0095(7) 0.076(12) Uani 0.39(4) 1 d G U P B 2
H54A H -1.203810 -2.158231 0.024937 0.092 Uiso 0.39(4) 1 calc R U P B 2
C53A C -1.119(2) -2.041(3) -0.0002(7) 0.065(12) Uani 0.39(4) 1 d G U P B 2
C58A C -1.1216(17) -1.985(2) -0.0230(7) 0.069(11) Uani 0.39(4) 1 d G U P B 2
H58A H -1.063448 -1.931521 -0.029594 0.083 Uiso 0.39(4) 1 calc R U P B 2
C57A C -1.210(2) -2.010(2) -0.0361(7) 0.062(10) Uani 0.39(4) 1 d G U P B 2
H57A H -1.211176 -1.972001 -0.051552 0.075 Uiso 0.39(4) 1 calc R U P B 2
C56A C -1.2956(16) -2.089(2) -0.0264(9) 0.084(13) Uani 0.39(4) 1 d G U P B 2
H56A H -1.355222 -2.105596 -0.035266 0.100 Uiso 0.39(4) 1 calc R U P B 2
C55A C -1.293(2) -2.145(2) -0.0036(9) 0.087(14) Uani 0.39(4) 1 d G U P B 2
H55A H -1.351541 -2.198711 0.002978 0.104 Uiso 0.39(4) 1 calc R U 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
I3 Fe3 2.6183(12) . ?
Fe3 P3 2.468(7) . ?
P3 C13 1.827(12) 3_225 ?
P3 C13 1.827(12) 5_525 ?
P3 C13 1.827(12) . ?
I4 Fe4 2.6200(12) . ?
Fe4 P4 2.468(7) . ?
P4 C19 1.828(13) 3_335 ?
P4 C19 1.828(13) . ?
P4 C19 1.828(13) 5_535 ?
I2 Fe2 2.6021(11) . ?
Fe2 P2 2.428(7) . ?
P2 C7 1.805(11) 3_235 ?
P2 C7 1.805(11) . ?
P2 C7 1.805(12) 5_425 ?
I1 Fe1 2.6099(12) . ?
Fe1 P1 2.471(7) . ?
P1 C1 1.817(11) 3_125 ?
P1 C1 1.817(11) . ?
P1 C1 1.817(11) 5_415 ?
P6 C32 1.775(12) . ?
P6 C32 1.775(12) 5_425 ?
P6 C32 1.775(12) 3_235 ?
P6 C38 1.78(2) . ?
P7 C39 1.774(13) 3_235 ?
P7 C39 1.775(13) . ?
P7 C39 1.775(13) 5_425 ?
P7 C45 1.75(2) . ?
P8 C52 1.796(19) . ?
P8 C46 1.791(11) . ?
P8 C46 1.791(11) 3_225 ?
P8 C46 1.791(11) 5_525 ?
P9 C53 1.691(16) . ?
P9 C53 1.691(16) 3_225 ?
P9 C53 1.691(16) 5_525 ?
P9 C53A 2.00(5) 3_225 ?
P9 C53A 2.00(3) 5_525 ?
P9 C53A 2.00(3) . ?
P5 C25 1.788(12) . ?
P5 C25 1.788(12) 3_335 ?
P5 C25 1.788(12) 5_535 ?
P5 C31 1.76(2) . ?
C14 H14 0.9400 . ?
C14 C15 1.385(15) . ?
C14 C13 1.359(16) . ?
C26 H26 0.9400 . ?
C26 C25 1.373(18) . ?
C26 C27 1.380(18) . ?
C24 H24 0.9400 . ?
C24 C19 1.359(17) . ?
C24 C23 1.401(17) . ?
C37 H37 0.9400 . ?
C37 C32 1.361(17) . ?
C37 C36 1.388(18) . ?
C39 C40 1.377(16) . ?
C39 C44 1.376(16) . ?
C15 H15 0.9400 . ?
C15 C16 1.393(17) . ?
C25 C30 1.364(16) . ?
C27 H27 0.9400 . ?
C27 C28 1.342(18) . ?
C32 C33 1.393(15) . ?
C20 H20 0.9400 . ?
C20 C21 1.404(15) . ?
C20 C19 1.369(15) . ?
C42 H42 0.9400 . ?
C42 C43 1.34(2) . ?
C42 C41 1.373(19) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C47 H47 0.9400 . ?
C47 C48 1.340(15) . ?
C47 C46 1.360(15) . ?
C28 H28 0.9400 . ?
C28 C29 1.360(18) . ?
C40 H40 0.9400 . ?
C40 C41 1.395(17) . ?
C7 C12 1.353(17) . ?
C7 C8 1.381(14) . ?
C12 H12 0.9400 . ?
C12 C11 1.395(17) . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C54 H54 0.9400 . ?
C54 C55 1.3900 . ?
C55 H55 0.9400 . ?
C55 C56 1.3900 . ?
C56 H56 0.9400 . ?
C56 C57 1.3900 . ?
C57 H57 0.9400 . ?
C57 C58 1.3900 . ?
C58 H58 0.9400 . ?
C30 H30 0.9400 . ?
C30 C29 1.414(16) . ?
C1 C6 1.383(15) . ?
C1 C2 1.399(15) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C33 H33 0.9400 . ?
C33 C34 1.362(18) . ?
C67 H67 0.9400 . ?
C67 C68 1.38(2) . ?
C67 C66 1.37(2) . ?
C6 H6 0.9400 . ?
C6 C5 1.381(14) . ?
C68 H68 0.9400 . ?
C68 C69 1.40(3) . ?
C13 C18 1.370(16) . ?
C4 H4 0.9400 . ?
C4 C3 1.403(18) . ?
C4 C5 1.362(16) . ?
C2 H2 0.9400 . ?
C2 C3 1.349(18) . ?
C3 H3 0.9400 . ?
C64 H64 0.9400 . ?
C64 C59 1.3900 . ?
C64 C63 1.3900 . ?
C59 C60 1.3900 . ?
C59 C65 1.390(18) . ?
C60 H60 0.9400 . ?
C60 C61 1.3900 . ?
C61 H61 0.9400 . ?
C61 C62 1.3900 . ?
C62 H62 0.9400 . ?
C62 C63 1.3900 . ?
C63 H63 0.9400 . ?
C43 H43 0.9400 . ?
C43 C44 1.374(19) . ?
C17 H17 0.9400 . ?
C17 C18 1.370(17) . ?
C17 C16 1.356(19) . ?
C21 H21 0.9400 . ?
C21 C22 1.345(17) . ?
C36 H36 0.9400 . ?
C36 C35 1.36(2) . ?
C8 H8 0.9400 . ?
C8 C9 1.381(15) . ?
C29 H29 0.9400 . ?
C18 H18 0.9400 . ?
C70 H70 0.9400 . ?
C70 C71 1.40(3) . ?
C70 C69 1.27(3) . ?
C41 H41 0.9400 . ?
C10 H10 0.9400 . ?
C10 C11 1.355(19) . ?
C10 C9 1.380(17) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C65 H65C 0.9700 . ?
C66 C71 1.35(2) . ?
C66 C72 1.43(2) . ?
C71 H71 0.9400 . ?
C11 H11 0.9400 . ?
C69 H69 0.9400 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C48 H48 0.9400 . ?
C48 C49 1.364(16) . ?
C49 H49 0.9400 . ?
C49 C50 1.382(18) . ?
C50 H50 0.9400 . ?
C50 C51 1.369(17) . ?
C51 H51 0.9400 . ?
C51 C46 1.382(17) . ?
C5 H5 0.9400 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C34 H34 0.9400 . ?
C34 C35 1.34(2) . ?
C9 H9 0.9400 . ?
C23 H23 0.9400 . ?
C23 C22 1.357(19) . ?
C35 H35 0.9400 . ?
C22 H22 0.9400 . ?
C44 H44 0.9400 . ?
C16 H16 0.9400 . ?
C54A H54A 0.9400 . ?
C54A C53A 1.3900 . ?
C54A C55A 1.3900 . ?
C53A C58A 1.3900 . ?
C58A H58A 0.9400 . ?
C58A C57A 1.3900 . ?
C57A H57A 0.9400 . ?
C57A C56A 1.3900 . ?
C56A H56A 0.9400 . ?
C56A C55A 1.3900 . ?
C55A H55A 0.9400 . ?

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
I3 Fe3 I3 114.07(6) 3_225 5_525 ?
I3 Fe3 I3 114.07(6) . 5_525 ?
I3 Fe3 I3 114.07(6) . 3_225 ?
P3 Fe3 I3 104.35(8) . 3_225 ?
P3 Fe3 I3 104.35(8) . . ?
P3 Fe3 I3 104.35(8) . 5_525 ?
C13 P3 Fe3 115.0(5) 3_225 . ?
C13 P3 Fe3 115.0(5) 5_525 . ?
C13 P3 Fe3 115.0(5) . . ?
C13 P3 C13 103.4(6) 3_225 5_525 ?
C13 P3 C13 103.4(6) 5_525 . ?
C13 P3 C13 103.4(6) 3_225 . ?
I4 Fe4 I4 114.15(6) . 5_535 ?
I4 Fe4 I4 114.15(6) . 3_335 ?
I4 Fe4 I4 114.15(6) 5_535 3_335 ?
P4 Fe4 I4 104.25(7) . . ?
P4 Fe4 I4 104.25(7) . 5_535 ?
P4 Fe4 I4 104.25(7) . 3_335 ?
C19 P4 Fe4 114.1(5) 3_335 . ?
C19 P4 Fe4 114.1(5) . . ?
C19 P4 Fe4 114.1(5) 5_535 . ?
C19 P4 C19 104.5(5) 5_535 3_335 ?
C19 P4 C19 104.5(5) 5_535 . ?
C19 P4 C19 104.5(5) . 3_335 ?
I2 Fe2 I2 114.01(5) . 5_425 ?
I2 Fe2 I2 114.01(5) . 3_235 ?
I2 Fe2 I2 114.01(5) 5_425 3_235 ?
P2 Fe2 I2 104.42(7) . 3_235 ?
P2 Fe2 I2 104.42(7) . 5_425 ?
P2 Fe2 I2 104.43(7) . . ?
C7 P2 Fe2 114.1(4) . . ?
C7 P2 Fe2 114.1(4) 3_235 . ?
C7 P2 Fe2 114.1(4) 5_425 . ?
C7 P2 C7 104.5(5) . 3_235 ?
C7 P2 C7 104.5(5) . 5_425 ?
C7 P2 C7 104.5(5) 5_425 3_235 ?
I1 Fe1 I1 112.23(6) . 3_125 ?
I1 Fe1 I1 112.23(6) 5_415 3_125 ?
I1 Fe1 I1 112.23(6) 5_415 . ?
P1 Fe1 I1 106.54(7) . . ?
P1 Fe1 I1 106.54(7) . 5_415 ?
P1 Fe1 I1 106.54(7) . 3_125 ?
C1 P1 Fe1 115.1(4) 3_125 . ?
C1 P1 Fe1 115.1(4) . . ?
C1 P1 Fe1 115.1(4) 5_415 . ?
C1 P1 C1 103.3(5) 3_125 . ?
C1 P1 C1 103.3(5) 3_125 5_415 ?
C1 P1 C1 103.3(5) . 5_415 ?
C32 P6 C32 110.7(5) . 3_235 ?
C32 P6 C32 110.7(5) 5_425 3_235 ?
C32 P6 C32 110.7(5) . 5_425 ?
C32 P6 C38 108.2(5) . . ?
C32 P6 C38 108.2(5) 5_425 . ?
C32 P6 C38 108.2(5) 3_235 . ?
C39 P7 C39 109.1(5) . 5_425 ?
C39 P7 C39 109.1(5) . 3_235 ?
C39 P7 C39 109.1(5) 5_425 3_235 ?
C45 P7 C39 109.8(5) . 3_235 ?
C45 P7 C39 109.8(5) . 5_425 ?
C45 P7 C39 109.8(5) . . ?
C46 P8 C52 109.7(5) 5_525 . ?
C46 P8 C52 109.7(5) . . ?
C46 P8 C52 109.7(5) 3_225 . ?
C46 P8 C46 109.3(5) 3_225 . ?
C46 P8 C46 109.3(5) 5_525 . ?
C46 P8 C46 109.3(5) 5_525 3_225 ?
C53 P9 C53 109.8(12) . 5_525 ?
C53 P9 C53 109.8(12) . 3_225 ?
C53 P9 C53 109.8(12) 5_525 3_225 ?
C53 P9 C53A 15(2) 5_525 5_525 ?
C53 P9 C53A 15(2) 3_225 3_225 ?
C53 P9 C53A 105(3) 5_525 3_225 ?
C53 P9 C53A 99(2) 3_225 5_525 ?
C53 P9 C53A 99(3) . 3_225 ?
C53 P9 C53A 105(3) . 5_525 ?
C53A P9 C53A 92(2) 3_225 5_525 ?
C53A P9 C53A 92(2) 3_225 . ?
C53A P9 C53A 92(3) 5_525 . ?
C25 P5 C25 110.0(5) 5_535 . ?
C25 P5 C25 110.0(5) 5_535 3_335 ?
C25 P5 C25 110.0(5) . 3_335 ?
C31 P5 C25 109.0(5) . 3_335 ?
C31 P5 C25 109.0(5) . 5_535 ?
C31 P5 C25 109.0(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(13) . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(15) . . ?
C27 C26 H26 120.1 . . ?
C19 C24 H24 119.4 . . ?
C19 C24 C23 121.2(15) . . ?
C23 C24 H24 119.4 . . ?
C32 C37 H37 120.0 . . ?
C32 C37 C36 120.0(15) . . ?
C36 C37 H37 120.0 . . ?
C40 C39 P7 123.2(11) . . ?
C44 C39 P7 118.4(12) . . ?
C44 C39 C40 118.4(13) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.7(14) . . ?
C16 C15 H15 120.2 . . ?
C26 C25 P5 119.9(12) . . ?
C30 C25 P5 120.4(12) . . ?
C30 C25 C26 119.7(13) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 C26 120.9(15) . . ?
C28 C27 H27 119.5 . . ?
C37 C32 P6 122.3(11) . . ?
C37 C32 C33 118.4(13) . . ?
C33 C32 P6 119.3(11) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(12) . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.5(17) . . ?
C41 C42 H42 119.8 . . ?
P8 C52 H52A 109.5 . . ?
P8 C52 H52B 109.5 . . ?
P8 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C47 H47 119.5 . . ?
C48 C47 C46 121.0(13) . . ?
C46 C47 H47 119.5 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(15) . . ?
C29 C28 H28 119.8 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.3(13) . . ?
C41 C40 H40 120.3 . . ?
C12 C7 P2 119.2(11) . . ?
C12 C7 C8 118.0(12) . . ?
C8 C7 P2 122.7(10) . . ?
C7 C12 H12 118.8 . . ?
C7 C12 C11 122.3(14) . . ?
C11 C12 H12 118.8 . . ?
C54 C53 P9 118.5(16) . . ?
C54 C53 C58 120.0 . . ?
C58 C53 P9 121.5(16) . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C58 C57 H57 120.0 . . ?
C53 C58 H58 120.0 . . ?
C57 C58 C53 120.0 . . ?
C57 C58 H58 120.0 . . ?
C25 C30 H30 120.2 . . ?
C25 C30 C29 119.5(13) . . ?
C29 C30 H30 120.2 . . ?
C6 C1 P1 122.4(10) . . ?
C6 C1 C2 118.2(11) . . ?
C2 C1 P1 119.2(11) . . ?
P5 C31 H31A 109.5 . . ?
P5 C31 H31B 109.5 . . ?
P5 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(14) . . ?
C34 C33 H33 119.4 . . ?
C68 C67 H67 120.9 . . ?
C68 C67 C66 118(2) . . ?
C66 C67 H67 120.9 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.2(12) . . ?
C5 C6 H6 119.4 . . ?
C67 C68 H68 120.3 . . ?
C67 C68 C69 119(2) . . ?
C69 C68 H68 120.3 . . ?
C14 C13 P3 123.2(11) . . ?
C14 C13 C18 118.6(12) . . ?
C18 C13 P3 118.2(11) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C5 C4 C3 118.4(13) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0(14) . . ?
C3 C2 H2 120.0 . . ?
C4 C3 H3 119.1 . . ?
C2 C3 C4 121.7(14) . . ?
C2 C3 H3 119.1 . . ?
C59 C64 H64 120.0 . . ?
C59 C64 C63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C59 C60 120.0 . . ?
C64 C59 C65 122.9(18) . . ?
C60 C59 C65 117.1(18) . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.8(17) . . ?
C44 C43 H43 120.1 . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C16 C17 C18 120.8(15) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(15) . . ?
C22 C21 H21 119.8 . . ?
C24 C19 P4 118.9(11) . . ?
C24 C19 C20 118.6(13) . . ?
C20 C19 P4 122.5(11) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.5(17) . . ?
C35 C36 H36 120.2 . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(12) . . ?
C9 C8 H8 119.6 . . ?
C28 C29 C30 119.5(15) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.2(14) . . ?
C17 C18 H18 119.4 . . ?
C71 C70 H70 119.0 . . ?
C69 C70 H70 119.0 . . ?
C69 C70 C71 122(3) . . ?
C42 C41 C40 120.3(15) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C11 C10 H10 119.9 . . ?
C11 C10 C9 120.1(14) . . ?
C9 C10 H10 119.9 . . ?
C59 C65 H65A 109.5 . . ?
C59 C65 H65B 109.5 . . ?
C59 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C67 C66 C72 122(2) . . ?
C71 C66 C67 122(2) . . ?
C71 C66 C72 116(2) . . ?
C70 C71 H71 121.1 . . ?
C66 C71 C70 118(2) . . ?
C66 C71 H71 121.1 . . ?
C12 C11 H11 120.5 . . ?
C10 C11 C12 118.9(15) . . ?
C10 C11 H11 120.5 . . ?
C68 C69 H69 119.6 . . ?
C70 C69 C68 121(3) . . ?
C70 C69 H69 119.6 . . ?
C66 C72 H72A 109.5 . . ?
C66 C72 H72B 109.5 . . ?
C66 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.9(14) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 H49 120.8 . . ?
C48 C49 C50 118.5(13) . . ?
C50 C49 H49 120.8 . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.4(14) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C46 121.1(13) . . ?
C46 C51 H51 119.5 . . ?
C47 C46 P8 121.6(11) . . ?
C47 C46 C51 118.2(12) . . ?
C51 C46 P8 120.2(11) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.3(13) . . ?
C4 C5 H5 119.9 . . ?
P6 C38 H38A 109.5 . . ?
P6 C38 H38B 109.5 . . ?
P6 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P7 C45 H45A 109.5 . . ?
P7 C45 H45B 109.5 . . ?
P7 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.1(18) . . ?
C35 C34 H34 120.4 . . ?
C8 C9 C10 119.8(13) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C24 C23 H23 120.3 . . ?
C22 C23 C24 119.3(16) . . ?
C22 C23 H23 120.3 . . ?
C36 C35 H35 119.1 . . ?
C34 C35 C36 121.8(18) . . ?
C34 C35 H35 119.1 . . ?
C21 C22 C23 120.4(15) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C39 C44 H44 119.2 . . ?
C43 C44 C39 121.7(16) . . ?
C43 C44 H44 119.2 . . ?
C15 C16 H16 120.7 . . ?
C17 C16 C15 118.7(14) . . ?
C17 C16 H16 120.7 . . ?
C53A C54A H54A 120.0 . . ?
C53A C54A C55A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C54A C53A P9 116.9(16) . . ?
C54A C53A C58A 120.0 . . ?
C58A C53A P9 122.4(17) . . ?
C53A C58A H58A 120.0 . . ?
C53A C58A C57A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C56A C57A C58A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A C54A 120.0 . . ?
C56A C55A H55A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe3 P3 C13 C14 -146.0(10) . . . . ?
Fe3 P3 C13 C18 35.0(11) . . . . ?
P3 C13 C18 C17 176.2(12) . . . . ?
Fe4 P4 C19 C24 -41.2(12) . . . . ?
Fe4 P4 C19 C20 140.3(10) . . . . ?
Fe2 P2 C7 C12 42.5(12) . . . . ?
Fe2 P2 C7 C8 -134.8(9) . . . . ?
P2 C7 C12 C11 -177.8(12) . . . . ?
P2 C7 C8 C9 177.9(9) . . . . ?
Fe1 P1 C1 C6 -140.4(9) . . . . ?
Fe1 P1 C1 C2 44.7(10) . . . . ?
P1 C1 C6 C5 -176.0(9) . . . . ?
P1 C1 C2 C3 173.0(12) . . . . ?
P6 C32 C33 C34 -179.6(14) . . . . ?
P7 C39 C40 C41 -179.7(10) . . . . ?
P7 C39 C44 C43 179.5(13) . . . . ?
P9 C53 C54 C55 179(2) . . . . ?
P9 C53 C58 C57 -179(2) . . . . ?
P9 C53A C58A C57A -170(2) . . . . ?
P5 C25 C30 C29 -179.8(9) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
C14 C13 C18 C17 -3(2) . . . . ?
C26 C25 C30 C29 -1(2) . . . . ?
C26 C27 C28 C29 4(3) . . . . ?
C24 C23 C22 C21 1(3) . . . . ?
C37 C32 C33 C34 0(2) . . . . ?
C37 C36 C35 C34 2(3) . . . . ?
C39 P7 C39 C40 -108.4(8) 3_235 . . . ?
C39 P7 C39 C40 10.7(16) 5_425 . . . ?
C39 P7 C39 C44 73.5(16) 3_235 . . . ?
C39 P7 C39 C44 -167.3(11) 5_425 . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C15 C14 C13 P3 -177.4(10) . . . . ?
C15 C14 C13 C18 2(2) . . . . ?
C25 P5 C25 C26 -164.2(11) 5_535 . . . ?
C25 P5 C25 C26 74.6(16) 3_335 . . . ?
C25 P5 C25 C30 15.0(14) 5_535 . . . ?
C25 P5 C25 C30 -106.3(8) 3_335 . . . ?
C25 C26 C27 C28 -5(3) . . . . ?
C25 C30 C29 C28 0(2) . . . . ?
C27 C26 C25 P5 -177.8(12) . . . . ?
C27 C26 C25 C30 3(2) . . . . ?
C27 C28 C29 C30 -2(2) . . . . ?
C32 P6 C32 C37 -13.3(15) 5_425 . . . ?
C32 P6 C32 C37 109.8(8) 3_235 . . . ?
C32 P6 C32 C33 166.7(10) 5_425 . . . ?
C32 P6 C32 C33 -70.1(15) 3_235 . . . ?
C32 C37 C36 C35 0(2) . . . . ?
C32 C33 C34 C35 1(3) . . . . ?
C20 C21 C22 C23 0(2) . . . . ?
C42 C43 C44 C39 0(3) . . . . ?
C52 P8 C46 C47 -135.6(10) . . . . ?
C52 P8 C46 C51 43.2(11) . . . . ?
C47 C48 C49 C50 -1(2) . . . . ?
C40 C39 C44 C43 1(2) . . . . ?
C7 P2 C7 C12 167.7(11) 3_235 . . . ?
C7 P2 C7 C12 -82.7(14) 5_425 . . . ?
C7 P2 C7 C8 -9.5(12) 3_235 . . . ?
C7 P2 C7 C8 100.0(7) 5_425 . . . ?
C7 C12 C11 C10 0(2) . . . . ?
C7 C8 C9 C10 0.2(18) . . . . ?
C12 C7 C8 C9 0.6(17) . . . . ?
C53 P9 C53 C54 77(2) 3_225 . . . ?
C53 P9 C53 C54 -162.2(17) 5_525 . . . ?
C53 P9 C53 C58 17(2) 5_525 . . . ?
C53 P9 C53 C58 -103.6(12) 3_225 . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C53 C58 C57 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C53 0.0 . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C1 P1 C1 C6 93.3(8) 3_125 . . . ?
C1 P1 C1 C6 -14.1(12) 5_415 . . . ?
C1 P1 C1 C2 -81.6(13) 3_125 . . . ?
C1 P1 C1 C2 171.1(9) 5_415 . . . ?
C1 C6 C5 C4 4(2) . . . . ?
C1 C2 C3 C4 3(2) . . . . ?
C31 P5 C25 C26 -44.8(12) . . . . ?
C31 P5 C25 C30 134.4(10) . . . . ?
C33 C34 C35 C36 -2(3) . . . . ?
C67 C68 C69 C70 1(4) . . . . ?
C67 C66 C71 C70 -2(3) . . . . ?
C6 C1 C2 C3 -2(2) . . . . ?
C68 C67 C66 C71 2(3) . . . . ?
C68 C67 C66 C72 -177.2(16) . . . . ?
C13 P3 C13 C14 -19.8(13) 3_225 . . . ?
C13 P3 C13 C14 87.8(9) 5_525 . . . ?
C13 P3 C13 C18 -91.2(14) 5_525 . . . ?
C13 P3 C13 C18 161.2(11) 3_225 . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C2 C1 C6 C5 -1.1(18) . . . . ?
C3 C4 C5 C6 -3(2) . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C59 C64 C63 C62 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C63 C64 C59 C60 0.0 . . . . ?
C63 C64 C59 C65 177.5(13) . . . . ?
C43 C42 C41 C40 0(2) . . . . ?
C21 C20 C19 P4 178.4(9) . . . . ?
C21 C20 C19 C24 -0.2(19) . . . . ?
C19 P4 C19 C24 84.1(15) 5_535 . . . ?
C19 P4 C19 C24 -166.4(12) 3_335 . . . ?
C19 P4 C19 C20 15.0(13) 3_335 . . . ?
C19 P4 C19 C20 -94.5(8) 5_535 . . . ?
C19 C24 C23 C22 -1(3) . . . . ?
C19 C20 C21 C22 0(2) . . . . ?
C36 C37 C32 P6 179.4(10) . . . . ?
C36 C37 C32 C33 -1(2) . . . . ?
C8 C7 C12 C11 0(2) . . . . ?
C18 C17 C16 C15 -3(2) . . . . ?
C41 C42 C43 C44 0(3) . . . . ?
C65 C59 C60 C61 -177.7(12) . . . . ?
C66 C67 C68 C69 -1(3) . . . . ?
C71 C70 C69 C68 -2(4) . . . . ?
C11 C10 C9 C8 -1(2) . . . . ?
C69 C70 C71 C66 2(3) . . . . ?
C72 C66 C71 C70 176.7(17) . . . . ?
C48 C47 C46 P8 179.1(9) . . . . ?
C48 C47 C46 C51 0(2) . . . . ?
C48 C49 C50 C51 2(2) . . . . ?
C49 C50 C51 C46 -1(2) . . . . ?
C50 C51 C46 P8 -178.6(11) . . . . ?
C50 C51 C46 C47 0(2) . . . . ?
C46 P8 C46 C47 -15.4(14) 5_525 . . . ?
C46 P8 C46 C47 104.1(8) 3_225 . . . ?
C46 P8 C46 C51 163.4(11) 5_525 . . . ?
C46 P8 C46 C51 -77.0(14) 3_225 . . . ?
C46 C47 C48 C49 0(2) . . . . ?
C5 C4 C3 C2 0(2) . . . . ?
C38 P6 C32 C37 -131.8(10) . . . . ?
C38 P6 C32 C33 48.3(11) . . . . ?
C45 P7 C39 C40 131.2(11) . . . . ?
C45 P7 C39 C44 -46.9(12) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C23 C24 C19 P4 -178.0(13) . . . . ?
C23 C24 C19 C20 1(2) . . . . ?
C44 C39 C40 C41 -2(2) . . . . ?
C16 C17 C18 C13 3(3) . . . . ?
C54A C53A C58A C57A 0.0 . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C53A C58A C57A C56A 0.0 . . . . ?
C58A C57A C56A C55A 0.0 . . . . ?
C57A C56A C55A C54A 0.0 . . . . ?
C55A C54A C53A P9 171(2) . . . . ?
C55A C54A C53A C58A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.47(3)
2 0.53(3)

# start Validation Reply Form
_vrf_PLAT342_compound_2          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02458 Ang.  
RESPONSE: Small radiation sensitive crystal only yielding weak diffraction data
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2099721'
loop_
_audit_author_name
_audit_author_address
'Carsten Donsbach'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;
_audit_creation_date             2021-07-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_audit_contact_author            
;
      Prof. Dr. Claus Feldmann
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H24 Fe I2 O6'
_chemical_formula_sum            'C12 H24 Fe I2 O6'
_chemical_formula_weight         573.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   10.8282(11)
_cell_length_b                   12.0337(13)
_cell_length_c                   28.367(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.621(8)
_cell_angle_gamma                90
_cell_volume                     3684.4(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6121
_cell_measurement_temperature    300
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.190
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0629
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9151
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.535
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
 150 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2081
_reflns_number_total             3247
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area LANA 1.71.6.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.644
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      0.863
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0994
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B), C00B(H00C,H00D), C00C(H00E,H00F), C00D(H00G,H00H), C00E(H00I,
 H00J), C00F(H00K,H00L), C00G(H00M,H00N), C00H(H00O,H00P), C00I(H00Q,H00R),
 C00J(H00S,H00T), C00K(H00U,H00V), C00L(H00W,H00X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I001 I 0.78476(4) 0.45762(4) 0.54336(2) 0.05282(17) Uani 1 1 d . . . . .
I002 I 0.78686(5) 0.74617(4) 0.69869(2) 0.06031(18) Uani 1 1 d . . . . .
Fe03 Fe 0.78302(8) 0.60596(7) 0.61971(4) 0.0420(2) Uani 1 1 d . . . . .
O004 O 0.8315(4) 0.7484(3) 0.57187(17) 0.0491(12) Uani 1 1 d . . . . .
O005 O 0.6074(4) 0.6797(3) 0.58432(16) 0.0457(11) Uani 1 1 d . . . . .
O006 O 0.6240(4) 0.4914(4) 0.65601(17) 0.0512(12) Uani 1 1 d . . . . .
O007 O 0.8797(4) 0.4749(4) 0.66432(18) 0.0535(12) Uani 1 1 d . . . . .
O008 O 0.9943(4) 0.6323(4) 0.62369(19) 0.0577(13) Uani 1 1 d . . . . .
O009 O 0.3756(5) 0.5865(5) 0.6334(3) 0.0809(18) Uani 1 1 d . . . . .
C00A C 0.6202(6) 0.7735(5) 0.5542(3) 0.0527(19) Uani 1 1 d . . . . .
H00A H 0.550762 0.823675 0.556329 0.063 Uiso 1 1 calc R U . . .
H00B H 0.621483 0.749345 0.521663 0.063 Uiso 1 1 calc R U . . .
C00B C 0.9542(6) 0.7906(6) 0.5794(3) 0.0535(19) Uani 1 1 d . . . . .
H00C H 0.962666 0.835892 0.607787 0.064 Uiso 1 1 calc R U . . .
H00D H 0.974649 0.835546 0.552772 0.064 Uiso 1 1 calc R U . . .
C00C C 0.5012(6) 0.6105(6) 0.5678(3) 0.0557(19) Uani 1 1 d . . . . .
H00E H 0.521193 0.533213 0.574501 0.067 Uiso 1 1 calc R U . . .
H00F H 0.486428 0.618326 0.533761 0.067 Uiso 1 1 calc R U . . .
C00D C 0.8083(7) 0.4182(7) 0.6975(3) 0.065(2) Uani 1 1 d . . . . .
H00G H 0.795996 0.465571 0.724395 0.078 Uiso 1 1 calc R U . . .
H00H H 0.850034 0.350845 0.708781 0.078 Uiso 1 1 calc R U . . .
C00E C 0.5410(7) 0.5295(7) 0.6903(3) 0.062(2) Uani 1 1 d . . . . .
H00I H 0.589384 0.554356 0.718585 0.075 Uiso 1 1 calc R U . . .
H00J H 0.489411 0.468111 0.698961 0.075 Uiso 1 1 calc R U . . .
C00F C 0.7384(6) 0.8315(6) 0.5697(3) 0.0567(19) Uani 1 1 d . . . . .
H00K H 0.756312 0.888780 0.547177 0.068 Uiso 1 1 calc R U . . .
H00L H 0.733248 0.865523 0.600453 0.068 Uiso 1 1 calc R U . . .
C00G C 0.3857(6) 0.6399(7) 0.5902(3) 0.064(2) Uani 1 1 d . . . . .
H00M H 0.383825 0.719632 0.595187 0.076 Uiso 1 1 calc R U . . .
H00N H 0.314664 0.620414 0.568816 0.076 Uiso 1 1 calc R U . . .
C00H C 0.6880(7) 0.3916(6) 0.6712(3) 0.0563(19) Uani 1 1 d . . . . .
H00O H 0.702217 0.346264 0.643877 0.068 Uiso 1 1 calc R U . . .
H00P H 0.637195 0.349186 0.691381 0.068 Uiso 1 1 calc R U . . .
C00I C 1.0368(6) 0.6915(6) 0.5847(3) 0.061(2) Uani 1 1 d . . . . .
H00Q H 1.029507 0.646439 0.556247 0.073 Uiso 1 1 calc R U . . .
H00R H 1.122619 0.713795 0.591127 0.073 Uiso 1 1 calc R U . . .
C00J C 1.0058(7) 0.4934(7) 0.6797(3) 0.069(2) Uani 1 1 d . . . . .
H00S H 1.045279 0.424118 0.689827 0.083 Uiso 1 1 calc R U . . .
H00T H 1.012237 0.544848 0.706154 0.083 Uiso 1 1 calc R U . . .
C00K C 1.0655(7) 0.5400(7) 0.6397(3) 0.066(2) Uani 1 1 d . . . . .
H00U H 1.149591 0.562656 0.649589 0.079 Uiso 1 1 calc R U . . .
H00V H 1.068177 0.485205 0.614756 0.079 Uiso 1 1 calc R U . . .
C00L C 0.4608(8) 0.6219(7) 0.6713(3) 0.068(2) Uani 1 1 d . . . . .
H00W H 0.415189 0.651968 0.696415 0.081 Uiso 1 1 calc R U . . .
H00X H 0.512415 0.680789 0.660165 0.081 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 Fe03 2.8079(11) . ?
I002 Fe03 2.8023(11) . ?
Fe03 O004 2.274(4) . ?
Fe03 O005 2.260(4) . ?
Fe03 O006 2.492(4) . ?
Fe03 O007 2.230(5) . ?
Fe03 O008 2.303(4) . ?
O004 C00B 1.422(8) . ?
O004 C00F 1.417(8) . ?
O005 C00A 1.428(7) . ?
O005 C00C 1.466(8) . ?
O006 C00E 1.450(8) . ?
O006 C00H 1.436(8) . ?
O007 C00D 1.437(9) . ?
O007 C00J 1.417(9) . ?
O008 C00I 1.424(9) . ?
O008 C00K 1.407(8) . ?
O009 C00G 1.395(10) . ?
O009 C00L 1.423(10) . ?
C00A H00A 0.9700 . ?
C00A H00B 0.9700 . ?
C00A C00F 1.492(10) . ?
C00B H00C 0.9700 . ?
C00B H00D 0.9700 . ?
C00B C00I 1.490(10) . ?
C00C H00E 0.9700 . ?
C00C H00F 0.9700 . ?
C00C C00G 1.491(9) . ?
C00D H00G 0.9700 . ?
C00D H00H 0.9700 . ?
C00D C00H 1.483(10) . ?
C00E H00I 0.9700 . ?
C00E H00J 0.9700 . ?
C00E C00L 1.486(11) . ?
C00F H00K 0.9700 . ?
C00F H00L 0.9700 . ?
C00G H00M 0.9700 . ?
C00G H00N 0.9700 . ?
C00H H00O 0.9700 . ?
C00H H00P 0.9700 . ?
C00I H00Q 0.9700 . ?
C00I H00R 0.9700 . ?
C00J H00S 0.9700 . ?
C00J H00T 0.9700 . ?
C00J C00K 1.462(11) . ?
C00K H00U 0.9700 . ?
C00K H00V 0.9700 . ?
C00L H00W 0.9700 . ?
C00L H00X 0.9700 . ?

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
I002 Fe03 I001 177.26(4) . . ?
O004 Fe03 I001 90.15(12) . . ?
O004 Fe03 I002 91.96(12) . . ?
O004 Fe03 O006 149.77(16) . . ?
O004 Fe03 O008 69.46(17) . . ?
O005 Fe03 I001 87.98(12) . . ?
O005 Fe03 I002 94.38(12) . . ?
O005 Fe03 O004 70.45(15) . . ?
O005 Fe03 O006 79.40(15) . . ?
O005 Fe03 O008 139.89(17) . . ?
O006 Fe03 I001 90.84(11) . . ?
O006 Fe03 I002 88.22(11) . . ?
O007 Fe03 I001 87.48(13) . . ?
O007 Fe03 I002 89.78(13) . . ?
O007 Fe03 O004 138.72(16) . . ?
O007 Fe03 O005 150.46(17) . . ?
O007 Fe03 O006 71.50(16) . . ?
O007 Fe03 O008 69.55(17) . . ?
O008 Fe03 I001 93.27(12) . . ?
O008 Fe03 I002 85.82(13) . . ?
O008 Fe03 O006 140.58(17) . . ?
C00B O004 Fe03 115.9(4) . . ?
C00F O004 Fe03 111.1(4) . . ?
C00F O004 C00B 114.0(5) . . ?
C00A O005 Fe03 117.2(4) . . ?
C00A O005 C00C 111.7(5) . . ?
C00C O005 Fe03 121.9(4) . . ?
C00E O006 Fe03 126.0(4) . . ?
C00H O006 Fe03 104.7(4) . . ?
C00H O006 C00E 111.9(5) . . ?
C00D O007 Fe03 117.0(4) . . ?
C00J O007 Fe03 117.4(4) . . ?
C00J O007 C00D 115.4(6) . . ?
C00I O008 Fe03 114.4(4) . . ?
C00K O008 Fe03 115.0(4) . . ?
C00K O008 C00I 116.3(5) . . ?
C00G O009 C00L 115.6(6) . . ?
O005 C00A H00A 110.0 . . ?
O005 C00A H00B 110.0 . . ?
O005 C00A C00F 108.5(6) . . ?
H00A C00A H00B 108.4 . . ?
C00F C00A H00A 110.0 . . ?
C00F C00A H00B 110.0 . . ?
O004 C00B H00C 110.5 . . ?
O004 C00B H00D 110.5 . . ?
O004 C00B C00I 106.0(5) . . ?
H00C C00B H00D 108.7 . . ?
C00I C00B H00C 110.5 . . ?
C00I C00B H00D 110.5 . . ?
O005 C00C H00E 109.0 . . ?
O005 C00C H00F 109.0 . . ?
O005 C00C C00G 113.0(6) . . ?
H00E C00C H00F 107.8 . . ?
C00G C00C H00E 109.0 . . ?
C00G C00C H00F 109.0 . . ?
O007 C00D H00G 110.6 . . ?
O007 C00D H00H 110.6 . . ?
O007 C00D C00H 105.7(6) . . ?
H00G C00D H00H 108.7 . . ?
C00H C00D H00G 110.6 . . ?
C00H C00D H00H 110.6 . . ?
O006 C00E H00I 109.3 . . ?
O006 C00E H00J 109.3 . . ?
O006 C00E C00L 111.6(6) . . ?
H00I C00E H00J 108.0 . . ?
C00L C00E H00I 109.3 . . ?
C00L C00E H00J 109.3 . . ?
O004 C00F C00A 105.9(5) . . ?
O004 C00F H00K 110.6 . . ?
O004 C00F H00L 110.6 . . ?
C00A C00F H00K 110.6 . . ?
C00A C00F H00L 110.6 . . ?
H00K C00F H00L 108.7 . . ?
O009 C00G C00C 113.2(6) . . ?
O009 C00G H00M 108.9 . . ?
O009 C00G H00N 108.9 . . ?
C00C C00G H00M 108.9 . . ?
C00C C00G H00N 108.9 . . ?
H00M C00G H00N 107.8 . . ?
O006 C00H C00D 110.7(6) . . ?
O006 C00H H00O 109.5 . . ?
O006 C00H H00P 109.5 . . ?
C00D C00H H00O 109.5 . . ?
C00D C00H H00P 109.5 . . ?
H00O C00H H00P 108.1 . . ?
O008 C00I C00B 104.4(5) . . ?
O008 C00I H00Q 110.9 . . ?
O008 C00I H00R 110.9 . . ?
C00B C00I H00Q 110.9 . . ?
C00B C00I H00R 110.9 . . ?
H00Q C00I H00R 108.9 . . ?
O007 C00J H00S 110.3 . . ?
O007 C00J H00T 110.3 . . ?
O007 C00J C00K 107.2(7) . . ?
H00S C00J H00T 108.5 . . ?
C00K C00J H00S 110.3 . . ?
C00K C00J H00T 110.3 . . ?
O008 C00K C00J 106.8(6) . . ?
O008 C00K H00U 110.4 . . ?
O008 C00K H00V 110.4 . . ?
C00J C00K H00U 110.4 . . ?
C00J C00K H00V 110.4 . . ?
H00U C00K H00V 108.6 . . ?
O009 C00L C00E 112.0(7) . . ?
O009 C00L H00W 109.2 . . ?
O009 C00L H00X 109.2 . . ?
C00E C00L H00W 109.2 . . ?
C00E C00L H00X 109.2 . . ?
H00W C00L H00X 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe03 O004 C00B C00I 44.5(7) . . . . ?
Fe03 O004 C00F C00A -55.4(6) . . . . ?
Fe03 O005 C00A C00F -25.3(7) . . . . ?
Fe03 O005 C00C C00G 120.9(6) . . . . ?
Fe03 O006 C00E C00L 59.8(9) . . . . ?
Fe03 O006 C00H C00D 47.6(6) . . . . ?
Fe03 O007 C00D C00H 44.8(7) . . . . ?
Fe03 O007 C00J C00K -41.9(8) . . . . ?
Fe03 O008 C00I C00B 48.6(7) . . . . ?
Fe03 O008 C00K C00J -42.8(8) . . . . ?
O004 C00B C00I O008 -58.5(7) . . . . ?
O005 C00A C00F O004 51.6(7) . . . . ?
O005 C00C C00G O009 -86.1(8) . . . . ?
O006 C00E C00L O009 66.8(8) . . . . ?
O007 C00D C00H O006 -62.4(8) . . . . ?
O007 C00J C00K O008 53.0(8) . . . . ?
C00A O005 C00C C00G -93.3(7) . . . . ?
C00B O004 C00F C00A 171.4(6) . . . . ?
C00C O005 C00A C00F -172.9(5) . . . . ?
C00D O007 C00J C00K 173.8(6) . . . . ?
C00E O006 C00H C00D -91.9(7) . . . . ?
C00F O004 C00B C00I 175.4(6) . . . . ?
C00G O009 C00L C00E -119.9(7) . . . . ?
C00H O006 C00E C00L -171.0(6) . . . . ?
C00I O008 C00K C00J 179.5(7) . . . . ?
C00J O007 C00D C00H -170.7(6) . . . . ?
C00K O008 C00I C00B -173.4(6) . . . . ?
C00L O009 C00G C00C 69.4(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2099720'
loop_
_audit_author_name
_audit_author_address
'Carsten Donsbach'
;Karlsruhe Institute of Technology (KIT)
Germany
;
_audit_update_record             
;
2021-07-27 deposited with the CCDC.	2021-10-14 downloaded from the CCDC.
;
_audit_creation_date             2021-07-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3

_audit_contact_author            
;
      Prof. Dr. Claus Feldmann
      Karlsruher Institut fuer Technologie (KIT), CS
      Institut fuer Anorganische Chemie (AOC)
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H30 Fe I2 P2'
_chemical_formula_sum            'C36 H30 Fe I2 P2'
_chemical_formula_weight         834.19
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.393(4)
_cell_length_b                   10.2581(14)
_cell_length_c                   18.053(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.123(18)
_cell_angle_gamma                90
_cell_volume                     3327.0(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4800
_cell_measurement_temperature    300
_cell_measurement_theta_max      23.64
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.642
_exptl_absorpt_coefficient_mu    2.429
_exptl_absorpt_correction_T_max  0.8888
_exptl_absorpt_correction_T_min  0.7055
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 8 1 0.1020
-3 1 10 0.0120
1 -6 -7 0.1190
7 0 -1 0.0280
-3 -1 1 0.0690
-6 0 1 0.0100
-4 1 0 0.0420
1 0 -3 0.0660

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1557
_diffrn_reflns_av_unetI/netI     0.2020
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15357
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.267
_diffrn_ambient_temperature      300.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
 264 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2195
_reflns_number_total             5839
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area LANA 1.71.6.0 (STOE, 2017)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.666
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5839
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      0.666
_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)+(0.0223P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0659
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00B(H00B), C00D(H00D), C00E(H00E), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I001 I 0.39471(3) 0.73056(4) 0.60769(3) 0.06552(16) Uani 1 1 d . . . . .
I002 I 0.16134(3) 0.79562(5) 0.56907(4) 0.0888(2) Uani 1 1 d . . . . .
Fe03 Fe 0.26353(5) 0.63590(8) 0.56877(5) 0.0448(3) Uani 1 1 d . . . . .
P04 P 0.22603(9) 0.52996(15) 0.43507(10) 0.0413(4) Uani 1 1 d . . . . .
P05 P 0.27876(9) 0.45139(14) 0.66155(10) 0.0410(4) Uani 1 1 d . . . . .
C006 C 0.1546(3) 0.6222(6) 0.3568(4) 0.0379(15) Uani 1 1 d . . . . .
C007 C 0.2885(4) 0.5348(5) 0.3172(4) 0.0484(18) Uani 1 1 d . . . . .
H007 H 0.242966 0.568393 0.283389 0.058 Uiso 1 1 calc R U . . .
C008 C 0.3262(3) 0.4892(5) 0.7666(4) 0.0338(15) Uani 1 1 d . . . . .
C009 C 0.3661(4) 0.4592(6) 0.4453(4) 0.0525(19) Uani 1 1 d . . . . .
H009 H 0.373878 0.440382 0.498202 0.063 Uiso 1 1 calc R U . . .
C00A C 0.3388(3) 0.3272(5) 0.6448(4) 0.0387(16) Uani 1 1 d . . . . .
C00B C 0.1672(3) 0.7562(6) 0.3527(4) 0.0551(18) Uani 1 1 d . . . . .
H00B H 0.207462 0.797116 0.391526 0.066 Uiso 1 1 calc R U . . .
C00C C 0.3000(4) 0.5085(5) 0.3958(4) 0.0425(17) Uani 1 1 d . . . . .
C00D C 0.3650(4) 0.6463(6) 0.8730(4) 0.0557(19) Uani 1 1 d . . . . .
H00D H 0.366918 0.732300 0.889885 0.067 Uiso 1 1 calc R U . . .
C00E C 0.3581(4) 0.3940(6) 0.8231(4) 0.0556(18) Uani 1 1 d . . . . .
H00E H 0.356800 0.307408 0.807293 0.067 Uiso 1 1 calc R U . . .
C00F C 0.1859(3) 0.3679(6) 0.4275(3) 0.0418(16) Uani 1 1 d . . . . .
C00G C 0.3953(3) 0.5520(7) 0.9263(4) 0.0535(18) Uani 1 1 d . . . . .
H00G H 0.418934 0.572019 0.980239 0.064 Uiso 1 1 calc R U . . .
C00H C 0.3313(3) 0.6169(6) 0.7942(4) 0.0497(17) Uani 1 1 d . . . . .
H00H H 0.311187 0.683856 0.757632 0.060 Uiso 1 1 calc R U . . .
C00I C 0.1174(4) 0.8259(6) 0.2886(5) 0.066(2) Uani 1 1 d . . . . .
H00I H 0.124929 0.914670 0.284300 0.079 Uiso 1 1 calc R U . . .
C00J C 0.3582(4) 0.1262(7) 0.5871(4) 0.067(2) Uani 1 1 d . . . . .
H00J H 0.339152 0.052276 0.556322 0.080 Uiso 1 1 calc R U . . .
C00K C 0.0933(3) 0.5655(6) 0.3000(4) 0.0501(17) Uani 1 1 d . . . . .
H00K H 0.084448 0.477024 0.303578 0.060 Uiso 1 1 calc R U . . .
C00L C 0.3911(4) 0.4256(6) 0.9007(4) 0.061(2) Uani 1 1 d . . . . .
H00L H 0.411638 0.359897 0.938049 0.073 Uiso 1 1 calc R U . . .
C00M C 0.4343(4) 0.1443(7) 0.6222(4) 0.067(2) Uani 1 1 d . . . . .
H00M H 0.466084 0.081480 0.615735 0.080 Uiso 1 1 calc R U . . .
C00N C 0.1947(3) 0.3683(6) 0.6591(3) 0.0427(16) Uani 1 1 d . . . . .
C00O C 0.2137(3) 0.2609(7) 0.4010(4) 0.0580(19) Uani 1 1 d . . . . .
H00O H 0.251676 0.272894 0.382072 0.070 Uiso 1 1 calc R U . . .
C00P C 0.3433(4) 0.5119(6) 0.2884(5) 0.061(2) Uani 1 1 d . . . . .
H00P H 0.334771 0.528471 0.235015 0.073 Uiso 1 1 calc R U . . .
C00Q C 0.1286(4) 0.4370(6) 0.6343(4) 0.060(2) Uani 1 1 d . . . . .
H00Q H 0.128576 0.524272 0.620208 0.072 Uiso 1 1 calc R U . . .
C00R C 0.3100(3) 0.2185(6) 0.5977(4) 0.0482(16) Uani 1 1 d . . . . .
H00R H 0.258763 0.207184 0.573337 0.058 Uiso 1 1 calc R U . . .
C00S C 0.4114(4) 0.4641(6) 0.3392(6) 0.068(2) Uani 1 1 d . . . . .
H00S H 0.449504 0.450732 0.320494 0.081 Uiso 1 1 calc R U . . .
C00T C 0.0445(4) 0.6375(8) 0.2377(4) 0.063(2) Uani 1 1 d . . . . .
H00T H 0.002789 0.598448 0.199847 0.075 Uiso 1 1 calc R U . . .
C00U C 0.4162(4) 0.3455(6) 0.6794(4) 0.0549(19) Uani 1 1 d . . . . .
H00U H 0.435814 0.418496 0.710826 0.066 Uiso 1 1 calc R U . . .
C00V C 0.4635(4) 0.2539(7) 0.6666(4) 0.061(2) Uani 1 1 d . . . . .
H00V H 0.514744 0.266885 0.687988 0.073 Uiso 1 1 calc R U . . .
C00W C 0.1299(3) 0.3474(7) 0.4548(4) 0.0561(18) Uani 1 1 d . . . . .
H00W H 0.110176 0.417749 0.472646 0.067 Uiso 1 1 calc R U . . .
C00X C 0.1317(5) 0.1193(8) 0.4297(5) 0.076(2) Uani 1 1 d . . . . .
H00X H 0.114072 0.035159 0.430440 0.091 Uiso 1 1 calc R U . . .
C00Y C 0.1015(4) 0.2202(9) 0.4563(4) 0.074(2) Uani 1 1 d . . . . .
H00Y H 0.063442 0.206303 0.474848 0.089 Uiso 1 1 calc R U . . .
C00Z C 0.1871(5) 0.1395(7) 0.4021(4) 0.077(2) Uani 1 1 d . . . . .
H00Z H 0.206748 0.069448 0.383839 0.093 Uiso 1 1 calc R U . . .
C010 C 0.4224(4) 0.4367(6) 0.4167(5) 0.068(2) Uani 1 1 d . . . . .
H010 H 0.467819 0.402774 0.450721 0.081 Uiso 1 1 calc R U . . .
C011 C 0.0584(4) 0.7672(8) 0.2325(4) 0.063(2) Uani 1 1 d . . . . .
H011 H 0.026707 0.815724 0.189721 0.076 Uiso 1 1 calc R U . . .
C012 C 0.1911(4) 0.2390(6) 0.6787(4) 0.0566(18) Uani 1 1 d . . . . .
H012 H 0.234572 0.189849 0.696874 0.068 Uiso 1 1 calc R U . . .
C013 C 0.1251(5) 0.1802(7) 0.6724(4) 0.077(2) Uani 1 1 d . . . . .
H013 H 0.124422 0.092638 0.685442 0.092 Uiso 1 1 calc R U . . .
C014 C 0.0628(4) 0.3805(9) 0.6297(5) 0.087(3) Uani 1 1 d . . . . .
H014 H 0.019595 0.430284 0.614808 0.105 Uiso 1 1 calc R U . . .
C015 C 0.0608(5) 0.2512(10) 0.6469(5) 0.089(3) Uani 1 1 d . . . . .
H015 H 0.015977 0.211774 0.641385 0.107 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I001 Fe03 2.5617(11) . ?
I002 Fe03 2.5729(10) . ?
Fe03 P04 2.4927(19) . ?
Fe03 P05 2.4702(18) . ?
P04 C006 1.826(6) . ?
P04 C00C 1.837(6) . ?
P04 C00F 1.818(6) . ?
P05 C008 1.812(6) . ?
P05 C00A 1.827(5) . ?
P05 C00N 1.824(6) . ?
C006 C00B 1.403(7) . ?
C006 C00K 1.373(7) . ?
C007 H007 0.9300 . ?
C007 C00C 1.377(8) . ?
C007 C00P 1.368(7) . ?
C008 C00E 1.379(8) . ?
C008 C00H 1.391(7) . ?
C009 H009 0.9300 . ?
C009 C00C 1.355(7) . ?
C009 C010 1.391(8) . ?
C00A C00R 1.386(7) . ?
C00A C00U 1.404(7) . ?
C00B H00B 0.9300 . ?
C00B C00I 1.394(8) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.334(8) . ?
C00D C00H 1.357(8) . ?
C00E H00E 0.9300 . ?
C00E C00L 1.343(8) . ?
C00F C00O 1.384(7) . ?
C00F C00W 1.368(7) . ?
C00G H00G 0.9300 . ?
C00G C00L 1.369(7) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C011 1.350(8) . ?
C00J H00J 0.9300 . ?
C00J C00M 1.381(8) . ?
C00J C00R 1.394(7) . ?
C00K H00K 0.9300 . ?
C00K C00T 1.380(8) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00V 1.373(8) . ?
C00N C00Q 1.382(7) . ?
C00N C012 1.383(7) . ?
C00O H00O 0.9300 . ?
C00O C00Z 1.351(8) . ?
C00P H00P 0.9300 . ?
C00P C00S 1.384(9) . ?
C00Q H00Q 0.9300 . ?
C00Q C014 1.376(8) . ?
C00R H00R 0.9300 . ?
C00S H00S 0.9300 . ?
C00S C010 1.364(9) . ?
C00T H00T 0.9300 . ?
C00T C011 1.368(8) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.392(7) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00Y 1.420(8) . ?
C00X H00X 0.9300 . ?
C00X C00Y 1.362(9) . ?
C00X C00Z 1.360(8) . ?
C00Y H00Y 0.9300 . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C013 1.379(8) . ?
C013 H013 0.9300 . ?
C013 C015 1.365(9) . ?
C014 H014 0.9300 . ?
C014 C015 1.366(9) . ?
C015 H015 0.9300 . ?

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
I001 Fe03 I002 116.37(4) . . ?
P04 Fe03 I001 109.16(5) . . ?
P04 Fe03 I002 109.61(5) . . ?
P05 Fe03 I001 104.58(5) . . ?
P05 Fe03 I002 112.46(5) . . ?
P05 Fe03 P04 103.84(6) . . ?
C006 P04 Fe03 112.5(2) . . ?
C006 P04 C00C 103.8(3) . . ?
C00C P04 Fe03 116.1(2) . . ?
C00F P04 Fe03 115.61(19) . . ?
C00F P04 C006 103.7(3) . . ?
C00F P04 C00C 103.6(3) . . ?
C008 P05 Fe03 115.45(19) . . ?
C008 P05 C00A 102.6(3) . . ?
C008 P05 C00N 102.9(2) . . ?
C00A P05 Fe03 110.05(18) . . ?
C00N P05 Fe03 117.6(2) . . ?
C00N P05 C00A 106.8(3) . . ?
C00B C006 P04 116.9(5) . . ?
C00K C006 P04 123.3(5) . . ?
C00K C006 C00B 119.6(6) . . ?
C00C C007 H007 119.7 . . ?
C00P C007 H007 119.7 . . ?
C00P C007 C00C 120.7(7) . . ?
C00E C008 P05 122.1(5) . . ?
C00E C008 C00H 116.8(6) . . ?
C00H C008 P05 121.0(5) . . ?
C00C C009 H009 120.1 . . ?
C00C C009 C010 119.9(7) . . ?
C010 C009 H009 120.1 . . ?
C00R C00A P05 121.8(5) . . ?
C00R C00A C00U 119.8(5) . . ?
C00U C00A P05 118.3(5) . . ?
C006 C00B H00B 121.1 . . ?
C00I C00B C006 117.8(6) . . ?
C00I C00B H00B 121.1 . . ?
C007 C00C P04 121.8(5) . . ?
C009 C00C P04 118.3(5) . . ?
C009 C00C C007 119.9(6) . . ?
C00G C00D H00D 119.9 . . ?
C00G C00D C00H 120.2(6) . . ?
C00H C00D H00D 119.9 . . ?
C008 C00E H00E 119.8 . . ?
C00L C00E C008 120.3(6) . . ?
C00L C00E H00E 119.8 . . ?
C00O C00F P04 122.7(5) . . ?
C00W C00F P04 119.2(5) . . ?
C00W C00F C00O 117.9(6) . . ?
C00D C00G H00G 120.4 . . ?
C00D C00G C00L 119.3(7) . . ?
C00L C00G H00G 120.4 . . ?
C008 C00H H00H 119.2 . . ?
C00D C00H C008 121.7(6) . . ?
C00D C00H H00H 119.2 . . ?
C00B C00I H00I 119.3 . . ?
C011 C00I C00B 121.3(6) . . ?
C011 C00I H00I 119.3 . . ?
C00M C00J H00J 120.0 . . ?
C00M C00J C00R 120.0(7) . . ?
C00R C00J H00J 120.0 . . ?
C006 C00K H00K 119.4 . . ?
C006 C00K C00T 121.1(6) . . ?
C00T C00K H00K 119.4 . . ?
C00E C00L C00G 121.7(6) . . ?
C00E C00L H00L 119.2 . . ?
C00G C00L H00L 119.2 . . ?
C00J C00M H00M 119.5 . . ?
C00V C00M C00J 120.9(6) . . ?
C00V C00M H00M 119.5 . . ?
C00Q C00N P05 118.8(5) . . ?
C012 C00N P05 125.0(5) . . ?
C012 C00N C00Q 116.2(6) . . ?
C00F C00O H00O 119.1 . . ?
C00Z C00O C00F 121.7(6) . . ?
C00Z C00O H00O 119.1 . . ?
C007 C00P H00P 120.2 . . ?
C007 C00P C00S 119.6(7) . . ?
C00S C00P H00P 120.2 . . ?
C00N C00Q H00Q 119.0 . . ?
C014 C00Q C00N 122.1(7) . . ?
C014 C00Q H00Q 119.0 . . ?
C00A C00R C00J 119.6(6) . . ?
C00A C00R H00R 120.2 . . ?
C00J C00R H00R 120.2 . . ?
C00P C00S H00S 120.2 . . ?
C010 C00S C00P 119.6(7) . . ?
C010 C00S H00S 120.2 . . ?
C00K C00T H00T 120.5 . . ?
C011 C00T C00K 119.0(7) . . ?
C011 C00T H00T 120.5 . . ?
C00A C00U H00U 120.1 . . ?
C00V C00U C00A 119.8(6) . . ?
C00V C00U H00U 120.1 . . ?
C00M C00V C00U 119.7(6) . . ?
C00M C00V H00V 120.1 . . ?
C00U C00V H00V 120.1 . . ?
C00F C00W H00W 119.5 . . ?
C00F C00W C00Y 121.0(6) . . ?
C00Y C00W H00W 119.5 . . ?
C00Y C00X H00X 119.5 . . ?
C00Z C00X H00X 119.5 . . ?
C00Z C00X C00Y 121.1(7) . . ?
C00W C00Y H00Y 121.0 . . ?
C00X C00Y C00W 118.1(7) . . ?
C00X C00Y H00Y 121.0 . . ?
C00O C00Z C00X 120.3(7) . . ?
C00O C00Z H00Z 119.9 . . ?
C00X C00Z H00Z 119.9 . . ?
C009 C010 H010 119.8 . . ?
C00S C010 C009 120.3(7) . . ?
C00S C010 H010 119.8 . . ?
C00I C011 C00T 121.1(7) . . ?
C00I C011 H011 119.5 . . ?
C00T C011 H011 119.5 . . ?
C00N C012 H012 118.9 . . ?
C013 C012 C00N 122.3(6) . . ?
C013 C012 H012 118.9 . . ?
C012 C013 H013 120.2 . . ?
C015 C013 C012 119.7(7) . . ?
C015 C013 H013 120.2 . . ?
C00Q C014 H014 120.0 . . ?
C015 C014 C00Q 120.0(8) . . ?
C015 C014 H014 120.0 . . ?
C013 C015 C014 119.6(8) . . ?
C013 C015 H015 120.2 . . ?
C014 C015 H015 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe03 P04 C006 C00B 48.8(4) . . . . ?
Fe03 P04 C006 C00K -135.6(5) . . . . ?
Fe03 P04 C00C C007 -136.7(4) . . . . ?
Fe03 P04 C00C C009 46.7(5) . . . . ?
Fe03 P04 C00F C00O -125.1(5) . . . . ?
Fe03 P04 C00F C00W 49.5(5) . . . . ?
Fe03 P05 C008 C00E -160.6(4) . . . . ?
Fe03 P05 C008 C00H 20.1(5) . . . . ?
Fe03 P05 C00A C00R -97.4(5) . . . . ?
Fe03 P05 C00A C00U 81.1(5) . . . . ?
Fe03 P05 C00N C00Q -26.9(5) . . . . ?
Fe03 P05 C00N C012 151.7(5) . . . . ?
P04 C006 C00B C00I 173.5(4) . . . . ?
P04 C006 C00K C00T -173.9(4) . . . . ?
P04 C00F C00O C00Z 174.4(5) . . . . ?
P04 C00F C00W C00Y -174.6(5) . . . . ?
P05 C008 C00E C00L -178.2(5) . . . . ?
P05 C008 C00H C00D 178.2(4) . . . . ?
P05 C00A C00R C00J -179.7(4) . . . . ?
P05 C00A C00U C00V -178.8(4) . . . . ?
P05 C00N C00Q C014 179.0(5) . . . . ?
P05 C00N C012 C013 -177.2(5) . . . . ?
C006 P04 C00C C007 -12.6(5) . . . . ?
C006 P04 C00C C009 170.7(5) . . . . ?
C006 P04 C00F C00O 111.2(5) . . . . ?
C006 P04 C00F C00W -74.2(5) . . . . ?
C006 C00B C00I C011 0.7(10) . . . . ?
C006 C00K C00T C011 0.7(10) . . . . ?
C007 C00P C00S C010 1.9(10) . . . . ?
C008 P05 C00A C00R 139.2(5) . . . . ?
C008 P05 C00A C00U -42.3(5) . . . . ?
C008 P05 C00N C00Q 101.2(5) . . . . ?
C008 P05 C00N C012 -80.2(6) . . . . ?
C008 C00E C00L C00G -1.0(10) . . . . ?
C00A P05 C008 C00E -40.9(5) . . . . ?
C00A P05 C008 C00H 139.9(4) . . . . ?
C00A P05 C00N C00Q -151.1(5) . . . . ?
C00A P05 C00N C012 27.5(6) . . . . ?
C00A C00U C00V C00M -2.0(9) . . . . ?
C00B C006 C00K C00T 1.5(9) . . . . ?
C00B C00I C011 C00T 1.5(11) . . . . ?
C00C P04 C006 C00B -77.5(5) . . . . ?
C00C P04 C006 C00K 98.0(5) . . . . ?
C00C P04 C00F C00O 3.1(6) . . . . ?
C00C P04 C00F C00W 177.7(5) . . . . ?
C00C C007 C00P C00S -1.1(9) . . . . ?
C00C C009 C010 C00S 0.0(10) . . . . ?
C00D C00G C00L C00E 0.9(10) . . . . ?
C00E C008 C00H C00D -1.1(8) . . . . ?
C00F P04 C006 C00B 174.5(4) . . . . ?
C00F P04 C006 C00K -10.0(6) . . . . ?
C00F P04 C00C C007 95.4(5) . . . . ?
C00F P04 C00C C009 -81.2(5) . . . . ?
C00F C00O C00Z C00X -0.1(11) . . . . ?
C00F C00W C00Y C00X 0.0(10) . . . . ?
C00G C00D C00H C008 1.0(9) . . . . ?
C00H C008 C00E C00L 1.1(9) . . . . ?
C00H C00D C00G C00L -0.9(9) . . . . ?
C00J C00M C00V C00U 2.8(10) . . . . ?
C00K C006 C00B C00I -2.2(8) . . . . ?
C00K C00T C011 C00I -2.2(10) . . . . ?
C00M C00J C00R C00A -1.1(9) . . . . ?
C00N P05 C008 C00E 69.9(5) . . . . ?
C00N P05 C008 C00H -109.3(5) . . . . ?
C00N P05 C00A C00R 31.4(6) . . . . ?
C00N P05 C00A C00U -150.2(5) . . . . ?
C00N C00Q C014 C015 -2.6(11) . . . . ?
C00N C012 C013 C015 -0.9(10) . . . . ?
C00O C00F C00W C00Y 0.3(9) . . . . ?
C00P C007 C00C P04 -176.8(4) . . . . ?
C00P C007 C00C C009 -0.2(9) . . . . ?
C00P C00S C010 C009 -1.4(10) . . . . ?
C00Q C00N C012 C013 1.4(9) . . . . ?
C00Q C014 C015 C013 3.1(12) . . . . ?
C00R C00A C00U C00V -0.3(9) . . . . ?
C00R C00J C00M C00V -1.3(10) . . . . ?
C00U C00A C00R C00J 1.9(8) . . . . ?
C00W C00F C00O C00Z -0.2(10) . . . . ?
C00Y C00X C00Z C00O 0.4(12) . . . . ?
C00Z C00X C00Y C00W -0.4(11) . . . . ?
C010 C009 C00C P04 177.4(5) . . . . ?
C010 C009 C00C C007 0.8(9) . . . . ?
C012 C00N C00Q C014 0.3(9) . . . . ?
C012 C013 C015 C014 -1.4(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT026_compound_3          
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        38% Check 
RESPONSE: Small radiation sensitive crystals yielding only weak diffraction data.
;
# end Validation Reply Form
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
