# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_CA56N2
_database_code_depnum_ccdc_archive 'CCDC 2368195'
loop_
_audit_author_name
_audit_author_address
'Fengrui Qu'
;University of Michigan
United States of America
;
_audit_update_record             
;
2024-07-04 deposited with the CCDC.	2024-10-30 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V139 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-01-12
_cell_oxdiff_angle_alpha         90.0570(17)
_cell_oxdiff_angle_beta          98.2063(19)
_cell_oxdiff_angle_gamma         89.899(2)
_cell_oxdiff_length_a            9.0216(2)
_cell_oxdiff_length_b            14.3735(3)
_cell_oxdiff_length_c            22.2107(4)
_cell_oxdiff_measurement_reflns_used 24241
_cell_oxdiff_volume              2850.61(12)
_chemical_oxdiff_formula         'C25 H48 N6 P2 Fe1 '
_diffrn_orient_matrix_UB_11      0.0872293000
_diffrn_orient_matrix_UB_12      -0.0925605000
_diffrn_orient_matrix_UB_13      0.0047739000
_diffrn_orient_matrix_UB_21      0.0542686000
_diffrn_orient_matrix_UB_22      0.0193261000
_diffrn_orient_matrix_UB_23      0.0677935000
_diffrn_orient_matrix_UB_31      -0.1386105000
_diffrn_orient_matrix_UB_32      -0.0504674000
_diffrn_orient_matrix_UB_33      0.0170960000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_exptl_crystal_colour_primary    red
_olex2_refinement_description    
;
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.861
_oxdiff_exptl_absorpt_empirical_full_min 0.715
_refine_ls_d_res_high            0.8235
_refine_ls_d_res_low             12.0364
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C25 H48 Fe N6 P2'
_chemical_formula_moiety         'C25 H48 Fe N6 P2'
_chemical_formula_weight         550.493
_chemical_melting_point          ?
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_space_group_crystal_system      monoclinic
_symmetry_Int_Tables_number      14
_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_cell_length_a                   9.0126(1)
_cell_length_b                   14.3811(2)
_cell_length_c                   22.2186(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.161(1)
_cell_angle_gamma                90
_cell_volume                     2850.61(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    80
_cell_measurement_reflns_used    24241
_cell_measurement_theta_min      3.6570
_cell_measurement_theta_max      69.3630
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Pentane'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             1185.392
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.062
_exptl_crystal_size_rad          0.400
_exptl_absorpt_coefficient_mu    5.483
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_correction_T_min  0.30691
_exptl_absorpt_correction_T_max  0.37485
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           ?
_diffrn_ambient_temperature      80
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   1.00    1.00    --  -20.00   0.00-180.00  180
  2  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  3  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  4  ω    -25.00  43.00   1.00    1.00    --  -20.00  36.00 120.00   68
  5  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00-180.00   45
  6  ω   -173.00-128.00   1.00    5.00    --  -92.00 -36.00 120.00   45
  7  ω   -133.00 -88.00   1.00    3.00    --  -92.00 -36.00 -60.00   45
  8  ω   -104.00 -59.00   1.00    3.00    --  -92.00  36.00  60.00   45
  9  ω   -122.00 -77.00   1.00    3.00    --  -92.00 -72.00  60.00   45
 10  ω   -174.00 -78.00   1.00    3.00    --  -92.00 -72.00-120.00   96
 11  ω    -93.00 -35.00   1.00    3.00    --  -92.00  36.00-120.00   58
 12  ω   -176.00 -77.00   1.00    3.00    --  -92.00 -72.00 -60.00   99
 13  ω   -147.00 -75.00   1.00    3.00    --  -92.00 -72.00-180.00   72
 14  ω   -176.00 -77.00   1.00    3.00    --  -92.00 -72.00 120.00   99
 15  ω   -177.00-116.00   1.00    3.00    --  -92.00 -36.00  60.00   61
 16  ω    -87.00  -9.00   1.00    3.00    --  -92.00  36.00 -60.00   78
 17  ω   -102.00 -14.00   1.00    3.00    --  -92.00  36.00   0.00   88
 18  ω   -102.00 -21.00   1.00    3.00    --  -92.00  72.00 120.00   81
 19  ω   -175.00-104.00   1.00    3.00    --  -92.00 -36.00   0.00   71
 20  ω   -104.00 -52.00   1.00    3.00    --  -92.00  72.00  60.00   52
 21  ω   -109.00 -14.00   1.00    3.00    --  -92.00  72.00-120.00   95
 22  ω   -105.00 -24.00   1.00    3.00    --  -92.00  36.00-120.00   81
 23  ω   -105.00  -2.00   1.00    3.00    --  -92.00  36.00-180.00  103
 24  ω   -106.00  -2.00   1.00    3.00    --  -92.00  72.00 -60.00  104
 25  ω   -106.00  -2.00   1.00    3.00    --  -92.00  72.00 -60.00  104
 26  ω   -107.00 -29.00   1.00    3.00    --  -92.00  72.00   0.00   78
 27  ω   -117.00 -72.00   1.00    3.00    --  -92.00  72.00 180.00   45
;
_diffrn_reflns_number            42415
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_theta_min         2.0087
_diffrn_reflns_theta_max         69.4198
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_measured_fraction_theta_max 0.9934
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_reflns_Laue_measured_fraction_max 0.9925
_diffrn_reflns_Laue_measured_fraction_full 0.9986
_diffrn_reflns_point_group_measured_fraction_max 0.9925
_diffrn_reflns_point_group_measured_fraction_full 0.9986
_reflns_number_total             5301
_reflns_number_gt                5098
_reflns_threshold_expression     I>=2u(I)
_reflns_Friedel_coverage         0.0
_reflns_Friedel_fraction_max     ?
_reflns_Friedel_fraction_full    ?
_reflns_limit_h_min              -10
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              26
_reflns_special_details          ?
_computing_data_collection       
'DTREK_VERSION=d*TREK version 9.9.9.4 W9RSSI -- Aug 22 2012'
_computing_cell_refinement       'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.95a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+1.1737P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_reflns         5301
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0277
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0711
_refine_ls_goodness_of_fit_ref   1.0479
_refine_ls_restrained_S_all      1.0479
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_diff_density_max         0.3007
_refine_diff_density_min         -0.3287
_refine_diff_density_rms         0.0582
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Fe -1.13125 3.15233 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_geom_special_details            ?

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_refinement_flags_posn
Fe01 Fe 0.60294(3) 0.272044(16) 0.670532(10) 0.01833(8) Uani 1.000000 .
P002 P 0.63163(4) 0.12371(3) 0.692537(17) 0.02070(10) Uani 1.000000 .
P003 P 0.62374(5) 0.22806(3) 0.578086(17) 0.02194(10) Uani 1.000000 .
N004 N 0.33376(15) 0.30724(9) 0.72983(6) 0.0222(3) Uani 1.000000 .
N005 N 0.33052(15) 0.38650(9) 0.63762(6) 0.0242(3) Uani 1.000000 .
N006 N 0.51607(16) 0.27647(9) 0.79915(6) 0.0224(3) Uani 1.000000 .
N10 N 0.77691(15) 0.32646(9) 0.70172(6) 0.0237(3) Uani 1.000000 .
N008 N 0.51307(15) 0.45397(9) 0.60338(6) 0.0242(3) Uani 1.000000 .
N009 N 0.88812(16) 0.35996(11) 0.72168(7) 0.0315(3) Uani 1.000000 .
C00A C 0.39152(19) 0.29447(12) 0.82788(7) 0.0254(3) Uani 1.000000 .
C00B C 0.2766(2) 0.31359(11) 0.78450(7) 0.0247(3) Uani 1.000000 .
C00C C 0.48161(17) 0.37529(11) 0.63490(7) 0.0214(3) Uani 1.000000 .
C00D C 0.48325(18) 0.28366(10) 0.73675(7) 0.0202(3) Uani 1.000000 .
C00E C 0.7688(2) 0.27418(12) 0.53337(8) 0.0285(4) Uani 1.000000 .
C00F C 0.72430(19) 0.34984(12) 0.86725(8) 0.0274(3) Uani 1.000000 .
C00G C 0.6671(2) 0.26335(11) 0.83201(8) 0.0246(3) Uani 1.000000 .
C00H C 0.6632(2) 0.48144(12) 0.59222(7) 0.0266(3) Uani 1.000000 .
C00I C 0.25166(19) 0.31972(12) 0.66995(7) 0.0258(3) Uani 1.000000 .
C00J C 0.50677(19) 0.05809(12) 0.73645(8) 0.0260(3) Uani 1.000000 .
C00K C 0.2729(2) 0.46725(12) 0.60971(7) 0.0288(4) Uani 1.000000 .
C00L C 0.80934(19) 0.07906(12) 0.73571(8) 0.0274(3) Uani 1.000000 .
C00M C 0.3395(2) 0.07106(12) 0.71578(9) 0.0295(4) Uani 1.000000 .
C00N C 0.6689(2) 0.10247(11) 0.57162(7) 0.0257(3) Uani 1.000000 .
C00O C 0.6152(2) 0.04909(11) 0.62343(7) 0.0269(3) Uani 1.000000 .
C00P C 0.8922(2) 0.34586(13) 0.89017(8) 0.0316(4) Uani 1.000000 .
C00Q C 0.3866(2) 0.50915(12) 0.58798(7) 0.0283(4) Uani 1.000000 .
C00R C 0.8802(2) 0.59188(14) 0.62213(8) 0.0340(4) Uani 1.000000 .
C00S C 0.4635(2) 0.24245(13) 0.51592(8) 0.0312(4) Uani 1.000000 .
C00T C 0.9231(2) 0.59764(15) 0.55857(9) 0.0361(4) Uani 1.000000 .
C00U C 0.7134(2) 0.57294(13) 0.62248(9) 0.0338(4) Uani 1.000000 .
C00V C 0.9258(2) 0.27775(15) 0.56938(9) 0.0341(4) Uani 1.000000 .
C00W C 0.9494(2) 0.10305(16) 0.70830(9) 0.0387(4) Uani 1.000000 .
C00X C 0.9445(2) 0.42922(15) 0.93000(10) 0.0405(5) Uani 1.000000 .
C00Y C 0.3301(2) 0.17967(16) 0.52096(10) 0.0418(5) Uani 1.000000 .
H00k H 0.247(2) 0.2611(14) 0.6508(9) 0.022(4) Uiso 1.000000 .
H00y H 0.917(2) 0.2875(15) 0.9135(10) 0.035(5) Uiso 1.000000 .
H00p H 0.818(2) 0.1038(14) 0.7758(9) 0.028(5) Uiso 1.000000 .
H2 H 1.030(3) 0.6172(16) 0.5599(10) 0.041(6) Uiso 1.000000 .
H00 H 0.904(2) 0.6529(17) 0.6430(10) 0.047(6) Uiso 1.000000 .
H00z H 0.391(2) 0.5643(16) 0.5658(9) 0.035(5) Uiso 1.000000 .
H00g H 0.728(2) 0.2509(14) 0.8029(10) 0.029(5) Uiso 1.000000 .
H H 0.938(2) 0.5420(16) 0.6448(10) 0.039(6) Uiso 1.000000 .
Ha H 0.907(3) 0.5346(17) 0.5386(10) 0.044(6) Uiso 1.000000 .
H00u H 0.626(2) 0.0803(14) 0.5312(9) 0.030(5) Uiso 1.000000 .
H1 H 0.432(2) 0.3077(16) 0.5161(9) 0.035(5) Uiso 1.000000 .
H00i H 0.728(2) 0.4312(14) 0.6083(8) 0.028(5) Uiso 1.000000 .
H4 H 0.962(3) 0.2150(19) 0.5808(12) 0.055(7) Uiso 1.000000 .
H00r H 0.314(2) 0.0689(14) 0.6727(10) 0.034(5) Uiso 1.000000 .
Hb H 1.000(3) 0.3027(17) 0.5448(11) 0.050(6) Uiso 1.000000 .
H00w H 0.667(2) -0.0084(15) 0.6329(9) 0.031(5) Uiso 1.000000 .
H00A H 0.398(2) 0.2929(13) 0.8722(9) 0.022(4) Uiso 1.000000 .
H00s H 0.280(2) 0.0214(15) 0.7327(9) 0.032(5) Uiso 1.000000 .
H00e H 0.666(2) 0.3578(14) 0.9027(10) 0.036(5) Uiso 1.000000 .
H00B H 0.177(2) 0.3274(15) 0.7852(9) 0.033(5) Uiso 1.000000 .
H00j H 0.662(2) 0.4859(14) 0.5471(9) 0.031(5) Uiso 1.000000 .
H5 H 1.042(3) 0.0810(17) 0.7336(10) 0.047(6) Uiso 1.000000 .
H00c H 0.736(2) 0.3357(16) 0.5187(9) 0.036(5) Uiso 1.000000 .
Hc H 0.945(3) 0.3429(16) 0.8556(10) 0.042(6) Uiso 1.000000 .
Hd H 0.946(2) 0.0741(16) 0.6684(11) 0.044(6) Uiso 1.000000 .
H00h H 0.663(2) 0.2089(15) 0.8598(10) 0.036(5) Uiso 1.000000 .
H6 H 1.055(3) 0.4322(17) 0.9415(10) 0.049(6) Uiso 1.000000 .
H00d H 0.765(2) 0.2362(14) 0.4977(10) 0.030(5) Uiso 1.000000 .
H00m H 0.530(2) 0.0761(13) 0.7794(9) 0.027(5) Uiso 1.000000 .
H00v H 0.777(2) 0.0990(13) 0.5740(8) 0.028(5) Uiso 1.000000 .
H00o H 0.174(2) 0.4830(14) 0.6087(9) 0.029(5) Uiso 1.000000 .
H00l H 0.149(2) 0.3425(14) 0.6744(8) 0.028(5) Uiso 1.000000 .
He H 0.500(3) 0.2328(15) 0.4761(11) 0.042(6) Uiso 1.000000 .
Hf H 0.918(3) 0.486(2) 0.9097(12) 0.059(7) Uiso 1.000000 .
H00n H 0.533(2) -0.0050(16) 0.7331(9) 0.031(5) Uiso 1.000000 .
H00t H 0.301(2) 0.1311(16) 0.7303(9) 0.039(6) Uiso 1.000000 .
H7 H 0.247(3) 0.1963(18) 0.4892(12) 0.053(7) Uiso 1.000000 .
H00q H 0.799(2) 0.0126(17) 0.7391(10) 0.043(6) Uiso 1.000000 .
H3 H 0.650(2) 0.6234(16) 0.6003(10) 0.038(5) Uiso 1.000000 .
Hg H 0.956(3) 0.172(2) 0.7018(12) 0.061(7) Uiso 1.000000 .
H00f H 0.704(2) 0.4023(15) 0.8411(9) 0.037(5) Uiso 1.000000 .
Hh H 0.861(3) 0.6410(17) 0.5341(10) 0.044(6) Uiso 1.000000 .
Hi H 0.892(3) 0.4283(18) 0.9691(12) 0.058(7) Uiso 1.000000 .
Hj H 0.352(3) 0.1114(18) 0.5149(10) 0.049(6) Uiso 1.000000 .
Hk H 0.928(3) 0.3171(17) 0.6061(11) 0.046(6) Uiso 1.000000 .
Hl H 0.301(3) 0.1827(18) 0.5595(12) 0.053(7) Uiso 1.000000 .
H00x H 0.511(3) 0.0336(15) 0.6125(9) 0.037(5) Uiso 1.000000 .
Hm H 0.691(3) 0.5706(16) 0.6622(11) 0.044(6) Uiso 1.000000 .


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
Fe01 P002 2.1955(4) . ?
Fe01 P003 2.1826(4) . ?
Fe01 N10 1.8007(14) . ?
Fe01 C00C 1.9445(16) . ?
Fe01 C00D 1.9510(16) . ?
P002 C00J 1.8495(17) . ?
P002 C00L 1.8606(17) . ?
P002 C00O 1.8619(17) . ?
P003 C00E 1.8718(19) . ?
P003 C00N 1.8613(17) . ?
P003 C00S 1.8629(17) . ?
N004 C00B 1.388(2) . ?
N004 C00D 1.377(2) . ?
N004 C00I 1.439(2) . ?
N005 C00C 1.381(2) . ?
N005 C00I 1.445(2) . ?
N005 C00K 1.383(2) . ?
N006 C00A 1.392(2) . ?
N006 C00D 1.380(2) . ?
N006 C00G 1.463(2) . ?
N10 N009 1.1433(19) . ?
N008 C00C 1.381(2) . ?
N008 C00H 1.464(2) . ?
N008 C00Q 1.391(2) . ?
C00A C00B 1.340(2) . ?
C00A H00A 0.978(19) . ?
C00B H00B 0.92(2) . ?
C00E C00V 1.525(3) . ?
C00E H00c 0.97(2) . ?
C00E H00d 0.96(2) . ?
C00F C00G 1.520(2) . ?
C00F C00P 1.527(2) . ?
C00F H00e 1.01(2) . ?
C00F H00f 0.95(2) . ?
C00G H00g 0.93(2) . ?
C00G H00h 1.00(2) . ?
C00H C00U 1.517(2) . ?
C00H H00i 0.97(2) . ?
C00H H00j 1.00(2) . ?
C00I H00k 0.94(2) . ?
C00I H00l 1.00(2) . ?
C00J C00M 1.524(2) . ?
C00J H00m 0.983(19) . ?
C00J H00n 0.94(2) . ?
C00K C00Q 1.337(3) . ?
C00K H00o 0.92(2) . ?
C00L C00W 1.517(3) . ?
C00L H00p 0.95(2) . ?
C00L H00q 0.96(2) . ?
C00M H00r 0.95(2) . ?
C00M H00s 1.00(2) . ?
C00M H00t 1.00(2) . ?
C00N C00O 1.519(2) . ?
C00N H00u 0.98(2) . ?
C00N H00v 0.97(2) . ?
C00O H00w 0.96(2) . ?
C00O H00x 0.96(2) . ?
C00P C00X 1.525(3) . ?
C00P H00y 0.99(2) . ?
C00P Hc 0.96(2) . ?
C00Q H00z 0.94(2) . ?
C00R C00T 1.519(3) . ?
C00R C00U 1.529(3) . ?
C00R H00 1.00(2) . ?
C00R H 0.98(2) . ?
C00S C00Y 1.520(3) . ?
C00S H1 0.98(2) . ?
C00S He 1.00(2) . ?
C00T H2 1.00(2) . ?
C00T Ha 1.01(2) . ?
C00T Hh 0.96(2) . ?
C00U H3 1.01(2) . ?
C00U Hm 0.93(2) . ?
C00V H4 0.98(3) . ?
C00V Hb 0.99(3) . ?
C00V Hk 0.99(2) . ?
C00W H5 0.99(2) . ?
C00W Hd 0.98(2) . ?
C00W Hg 1.01(3) . ?
C00X H6 0.99(2) . ?
C00X Hf 0.95(3) . ?
C00X Hi 1.05(3) . ?
C00Y H7 0.98(3) . ?
C00Y Hj 1.01(3) . ?
C00Y Hl 0.93(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P003 Fe01 P002 84.541(16) . . ?
N10 Fe01 P002 105.54(4) . . ?
N10 Fe01 P003 107.56(4) . . ?
C00C Fe01 P002 150.95(5) . . ?
C00C Fe01 P003 87.52(4) . . ?
C00C Fe01 N10 103.50(6) . . ?
C00D Fe01 P002 88.59(5) . . ?
C00D Fe01 P003 149.89(5) . . ?
C00D Fe01 N10 102.53(6) . . ?
C00D Fe01 C00C 84.40(6) . . ?
C00J P002 Fe01 123.50(6) . . ?
C00L P002 Fe01 121.04(6) . . ?
C00L P002 C00J 95.49(8) . . ?
C00O P002 Fe01 112.54(5) . . ?
C00O P002 C00J 99.08(8) . . ?
C00O P002 C00L 100.85(8) . . ?
C00E P003 Fe01 123.82(6) . . ?
C00N P003 Fe01 113.75(5) . . ?
C00N P003 C00E 97.25(8) . . ?
C00S P003 Fe01 120.29(6) . . ?
C00S P003 C00E 95.36(9) . . ?
C00S P003 C00N 101.85(8) . . ?
C00D N004 C00B 113.43(13) . . ?
C00I N004 C00B 126.49(14) . . ?
C00I N004 C00D 120.04(13) . . ?
C00I N005 C00C 120.11(13) . . ?
C00K N005 C00C 112.87(14) . . ?
C00K N005 C00I 126.95(14) . . ?
C00D N006 C00A 112.02(13) . . ?
C00G N006 C00A 123.30(13) . . ?
C00G N006 C00D 124.25(14) . . ?
N009 N10 Fe01 179.17(14) . . ?
C00H N008 C00C 124.62(13) . . ?
C00Q N008 C00C 111.83(14) . . ?
C00Q N008 C00H 123.31(14) . . ?
C00B C00A N006 107.45(14) . . ?
H00A C00A N006 121.6(11) . . ?
H00A C00A C00B 131.0(11) . . ?
C00A C00B N004 105.71(14) . . ?
H00B C00B N004 120.8(13) . . ?
H00B C00B C00A 133.5(13) . . ?
N005 C00C Fe01 124.91(11) . . ?
N008 C00C Fe01 133.46(12) . . ?
N008 C00C N005 101.61(13) . . ?
N004 C00D Fe01 125.04(11) . . ?
N006 C00D Fe01 133.52(12) . . ?
N006 C00D N004 101.38(13) . . ?
C00V C00E P003 113.55(12) . . ?
H00c C00E P003 107.4(12) . . ?
H00c C00E C00V 111.1(12) . . ?
H00d C00E P003 106.9(12) . . ?
H00d C00E C00V 112.1(12) . . ?
H00d C00E H00c 105.4(17) . . ?
C00P C00F C00G 112.86(15) . . ?
H00e C00F C00G 108.5(12) . . ?
H00e C00F C00P 110.0(12) . . ?
H00f C00F C00G 108.2(12) . . ?
H00f C00F C00P 109.0(13) . . ?
H00f C00F H00e 108.1(17) . . ?
C00F C00G N006 112.02(13) . . ?
H00g C00G N006 106.3(13) . . ?
H00g C00G C00F 109.1(13) . . ?
H00h C00G N006 107.2(12) . . ?
H00h C00G C00F 111.2(12) . . ?
H00h C00G H00g 111.0(18) . . ?
C00U C00H N008 112.56(14) . . ?
H00i C00H N008 105.2(11) . . ?
H00i C00H C00U 110.9(11) . . ?
H00j C00H N008 107.9(11) . . ?
H00j C00H C00U 110.3(11) . . ?
H00j C00H H00i 109.8(16) . . ?
N005 C00I N004 108.53(13) . . ?
H00k C00I N004 106.8(11) . . ?
H00k C00I N005 111.4(12) . . ?
H00l C00I N004 108.2(11) . . ?
H00l C00I N005 111.1(11) . . ?
H00l C00I H00k 110.7(16) . . ?
C00M C00J P002 115.38(12) . . ?
H00m C00J P002 108.3(11) . . ?
H00m C00J C00M 109.2(11) . . ?
H00n C00J P002 105.8(12) . . ?
H00n C00J C00M 109.9(12) . . ?
H00n C00J H00m 108.0(16) . . ?
C00Q C00K N005 106.38(15) . . ?
H00o C00K N005 121.4(13) . . ?
H00o C00K C00Q 132.2(12) . . ?
C00W C00L P002 114.76(12) . . ?
H00p C00L P002 107.8(12) . . ?
H00p C00L C00W 109.0(12) . . ?
H00q C00L P002 107.3(13) . . ?
H00q C00L C00W 110.6(13) . . ?
H00q C00L H00p 107.1(17) . . ?
H00r C00M C00J 112.9(12) . . ?
H00s C00M C00J 111.0(12) . . ?
H00s C00M H00r 106.8(17) . . ?
H00t C00M C00J 112.3(12) . . ?
H00t C00M H00r 107.8(17) . . ?
H00t C00M H00s 105.6(16) . . ?
C00O C00N P003 109.60(11) . . ?
H00u C00N P003 108.9(12) . . ?
H00u C00N C00O 113.8(12) . . ?
H00v C00N P003 105.9(11) . . ?
H00v C00N C00O 111.0(11) . . ?
H00v C00N H00u 107.3(16) . . ?
C00N C00O P002 109.70(11) . . ?
H00w C00O P002 109.7(12) . . ?
H00w C00O C00N 114.0(12) . . ?
H00x C00O P002 107.6(12) . . ?
H00x C00O C00N 109.3(12) . . ?
H00x C00O H00w 106.3(17) . . ?
C00X C00P C00F 111.98(16) . . ?
H00y C00P C00F 110.0(12) . . ?
H00y C00P C00X 109.5(12) . . ?
Hc C00P C00F 108.3(13) . . ?
Hc C00P C00X 110.6(14) . . ?
Hc C00P H00y 106.3(18) . . ?
C00K C00Q N008 107.31(15) . . ?
H00z C00Q N008 121.0(13) . . ?
H00z C00Q C00K 131.7(13) . . ?
C00U C00R C00T 113.27(16) . . ?
H00 C00R C00T 108.4(13) . . ?
H00 C00R C00U 107.7(13) . . ?
H C00R C00T 109.3(12) . . ?
H C00R C00U 108.5(13) . . ?
H C00R H00 109.7(17) . . ?
C00Y C00S P003 114.67(14) . . ?
H1 C00S P003 107.4(12) . . ?
H1 C00S C00Y 109.5(12) . . ?
He C00S P003 108.8(13) . . ?
He C00S C00Y 110.4(13) . . ?
He C00S H1 105.7(17) . . ?
H2 C00T C00R 111.0(12) . . ?
Ha C00T C00R 108.7(13) . . ?
Ha C00T H2 110.0(18) . . ?
Hh C00T C00R 111.0(13) . . ?
Hh C00T H2 108.6(18) . . ?
Hh C00T Ha 107.5(18) . . ?
C00R C00U C00H 112.57(15) . . ?
H3 C00U C00H 107.1(12) . . ?
H3 C00U C00R 111.0(12) . . ?
Hm C00U C00H 107.3(14) . . ?
Hm C00U C00R 110.7(14) . . ?
Hm C00U H3 107.8(18) . . ?
H4 C00V C00E 110.6(15) . . ?
Hb C00V C00E 112.0(14) . . ?
Hb C00V H4 105(2) . . ?
Hk C00V C00E 111.0(13) . . ?
Hk C00V H4 110(2) . . ?
Hk C00V Hb 108.2(19) . . ?
H5 C00W C00L 112.5(13) . . ?
Hd C00W C00L 110.3(13) . . ?
Hd C00W H5 107.1(18) . . ?
Hg C00W C00L 110.7(15) . . ?
Hg C00W H5 109(2) . . ?
Hg C00W Hd 107(2) . . ?
H6 C00X C00P 113.5(14) . . ?
Hf C00X C00P 111.4(16) . . ?
Hf C00X H6 105(2) . . ?
Hi C00X C00P 109.4(14) . . ?
Hi C00X H6 110.0(19) . . ?
Hi C00X Hf 107(2) . . ?
H7 C00Y C00S 109.5(15) . . ?
Hj C00Y C00S 113.1(13) . . ?
Hj C00Y H7 106.6(19) . . ?
Hl C00Y C00S 111.8(16) . . ?
Hl C00Y H7 111(2) . . ?
Hl C00Y Hj 105(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
Fe01 C00C N005 C00I 1.49(15) . . . . ?
Fe01 C00C N005 C00K 178.56(12) . . . . ?
Fe01 C00C N008 C00H -4.24(18) . . . . ?
Fe01 C00C N008 C00Q -178.78(15) . . . . ?
Fe01 C00D N004 C00B -178.04(12) . . . . ?
Fe01 C00D N004 C00I 3.94(15) . . . . ?
Fe01 C00D N006 C00A 177.55(15) . . . . ?
Fe01 C00D N006 C00G 4.88(18) . . . . ?
P002 C00O C00N P003 -33.07(11) . . . . ?
N004 C00B C00A N006 -0.25(14) . . . . ?
N004 C00D N006 C00A 0.32(14) . . . . ?
N004 C00D N006 C00G -172.35(11) . . . . ?
N004 C00I N005 C00C 51.15(16) . . . . ?
N004 C00I N005 C00K -125.46(13) . . . . ?
N005 C00C N008 C00H 174.39(11) . . . . ?
N005 C00C N008 C00Q -0.14(14) . . . . ?
N005 C00K C00Q N008 -0.57(14) . . . . ?
N006 C00G C00F C00P -167.25(14) . . . . ?
N008 C00H C00U C00R 168.19(14) . . . . ?
C00H C00U C00R C00T 60.55(18) . . . . ?


####################################################################### 
# 
# 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_ca1368_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2390974'
loop_
_audit_author_name
_audit_author_address
'Fengrui Qu'
;University of Michigan
United States of America
;
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2024-10-30 downloaded from the CCDC.
;
_audit_creation_date             2024-10-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H48 Fe N4 O P2'
_chemical_formula_sum            'C26 H48 Fe N4 O P2'
_chemical_formula_weight         550.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         C28H51F12FeN5OP4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.7819(3)
_cell_length_b                   18.2197(4)
_cell_length_c                   19.7713(4)
_cell_angle_alpha                67.588(2)
_cell_angle_beta                 86.730(2)
_cell_angle_gamma                87.945(2)
_cell_volume                     2919.43(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.2750
_cell_measurement_theta_min      2.3940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.361
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.130a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.068
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19454
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.580
_diffrn_reflns_theta_min         2.420
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   1.00    1.00    --  -20.00   0.00-180.00  180
  2  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  3  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  4  ω    -25.00  43.00   1.00    1.00    --  -20.00  36.00 120.00   68
  5  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00-180.00   45
  6  ω   -173.00-128.00   1.00    3.00    --  -92.00 -36.00 120.00   45
  7  ω   -133.00 -88.00   1.00    3.00    --  -92.00 -36.00 -60.00   45
  8  ω   -104.00 -59.00   1.00    3.00    --  -92.00  36.00  60.00   45
  9  ω   -122.00 -77.00   1.00    3.00    --  -92.00 -72.00  60.00   45
 10  ω   -174.00 -78.00   1.00    3.00    --  -92.00 -72.00-120.00   96
 11  ω    -93.00 -35.00   1.00    3.00    --  -92.00  36.00-120.00   58
 12  ω   -176.00 -77.00   1.00    3.00    --  -92.00 -72.00 -60.00   99
 13  ω   -147.00 -75.00   1.00    3.00    --  -92.00 -72.00-180.00   72
 14  ω   -176.00 -77.00   1.00    3.00    --  -92.00 -72.00 120.00   99
 15  ω   -177.00-116.00   1.00    3.00    --  -92.00 -36.00  60.00   61
 16  ω    -87.00  -9.00   1.00    3.00    --  -92.00  36.00 -60.00   78
 17  ω   -102.00 -14.00   1.00    3.00    --  -92.00  36.00   0.00   88
 18  ω   -102.00 -21.00   1.00    3.00    --  -92.00  72.00 120.00   81
 19  ω   -175.00-104.00   1.00    3.00    --  -92.00 -36.00   0.00   71
 20  ω   -104.00 -52.00   1.00    3.00    --  -92.00  72.00  60.00   52
 21  ω   -109.00 -14.00   1.00    3.00    --  -92.00  72.00-120.00   95
 22  ω   -105.00 -24.00   1.00    3.00    --  -92.00  36.00-120.00   81
 23  ω   -105.00  -2.00   1.00    3.00    --  -92.00  36.00-180.00  103
 24  ω   -106.00  -2.00   1.00    3.00    --  -92.00  72.00 -60.00  104
 25  ω   -106.00  -2.00   1.00    3.00    --  -92.00  72.00 -60.00  104
 26  ω   -107.00 -29.00   1.00    3.00    --  -92.00  72.00   0.00   78
 27  ω   -117.00 -72.00   1.00    3.00    --  -92.00  72.00 180.00   45
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1583268000
_diffrn_orient_matrix_UB_12      0.0408279000
_diffrn_orient_matrix_UB_13      -0.0129433000
_diffrn_orient_matrix_UB_21      0.0315884000
_diffrn_orient_matrix_UB_22      0.0273566000
_diffrn_orient_matrix_UB_23      -0.0833641000
_diffrn_orient_matrix_UB_31      -0.0693996000
_diffrn_orient_matrix_UB_32      -0.0771503000
_diffrn_orient_matrix_UB_33      0.0016146000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14723
_reflns_number_total             19454
_reflns_special_details          
;
 _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       'CrysAlisPro 1.171.43.130a (Rigaku OD, 2024)'
_computing_data_collection       
'DTREK_VERSION=d*TREK version 9.9.9.4 W9RSSI -- Aug 22 2012'
_computing_data_reduction        'CrysAlisPro 1.171.43.130a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         19454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0536
_refine_ls_restrained_S_all      1.002
_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)+(0.1152P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1599
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8490(5)
 0.1510(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C00K(H00N,H00O), C00M(H00A,H00B), C00N(H00P,H00Q), C00O(H00C,H00D), C00P(H00E,
 H00F), C00U(H00W,H00X), C00W(H00Z,H), C00X(H00G,H00H), C00Y(H00I,H00J),
 C00Z(H00K,H00L), C010(H01A,H01B), C011(H2,HA), C012(H01C,H01D), C014(H3,HB),
 C015(H4,HC), C017(H5,HD), C019(H01E,H01F), C01A(H01G,H01H), C01B(H6,HE),
 C01C(H7,HF), C01D(H8,HG), C01H(H9,HH), C01K(H11,HK), C01L(H01S,H01T),
 C01Q(H01X,H01Y), C01R(H01Z,HN)
3.b Aromatic/amide H refined with riding coordinates:
 C00I(H00M), C00Q(H00S), C00R(H00R), C00V(H00Y), C013(H013), C016(H016),
 C018(H018), C01E(H01I)
3.c Idealised Me refined as rotating group:
 C00T(H00T,H00U,H00V), C01F(H01J,H01K,H01L), C01G(H01M,H01N,H01O), C01I(H01P,
 H01Q,H01R), C01J(H10,HI,HJ), C01M(H01U,H01V,H01W), C01O(H12,HL,HM), C01S(H01,
 HO,HP), C01T(H1,HQ,HR), C01U(H13,HS,HT), C01V(H14,HU,HV), C01W(H15,HW,HX)
;
_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
Fe01 Fe 0.45562(6) 0.39908(3) 0.76821(3) 0.01547(15) Uani 1 1 d . . . . .
Fe02 Fe 0.05007(6) 0.88736(3) 0.77726(3) 0.01616(15) Uani 1 1 d . . . . .
P003 P 0.41908(10) 0.40891(5) 0.87391(4) 0.01841(19) Uani 1 1 d . . . . .
P004 P 0.03061(10) 0.76033(5) 0.84047(4) 0.0189(2) Uani 1 1 d . . . . .
P005 P 0.55752(9) 0.28336(5) 0.82972(4) 0.0179(2) Uani 1 1 d . . . . .
P006 P -0.01124(10) 0.90037(5) 0.88101(5) 0.0206(2) Uani 1 1 d . . . . .
O007 O 0.7462(3) 0.46286(15) 0.69116(13) 0.0253(5) Uani 1 1 d . . . . .
O008 O -0.2321(3) 0.95272(16) 0.70320(13) 0.0273(6) Uani 1 1 d . . . . .
N009 N 0.1905(3) 1.05100(17) 0.73728(15) 0.0199(6) Uani 1 1 d . . . . .
N00A N 0.3540(3) 0.96154(17) 0.73778(15) 0.0195(6) Uani 1 1 d . . . . .
N00B N 0.3236(3) 0.85654(16) 0.69885(15) 0.0181(6) Uani 1 1 d . . . . .
N00C N 0.3213(3) 0.56715(17) 0.71603(15) 0.0204(6) Uani 1 1 d . . . . .
N00D N 0.1812(3) 0.36016(17) 0.70903(15) 0.0220(6) Uani 1 1 d . . . . .
N00E N 0.1571(3) 0.47781(17) 0.73061(15) 0.0207(6) Uani 1 1 d . . . . .
N00F N 0.3788(3) 0.32139(18) 0.66260(15) 0.0227(6) Uani 1 1 d . . . . .
N00G N 0.1277(3) 0.83070(17) 0.65235(14) 0.0184(6) Uani 1 1 d . . . . .
C00H C 0.2016(4) 0.9703(2) 0.75257(17) 0.0188(7) Uani 1 1 d . . . . .
C00I C 0.3304(4) 1.0879(2) 0.71305(19) 0.0243(8) Uani 1 1 d . . . . .
H00M H 0.349105 1.141700 0.699366 0.029 Uiso 1 1 calc R U . . .
C00J C 0.3106(4) 0.4865(2) 0.73548(17) 0.0180(7) Uani 1 1 d . . . . .
C00K C -0.1006(4) 0.6986(2) 0.81416(19) 0.0237(8) Uani 1 1 d . . . . .
H00N H -0.060759 0.695310 0.768599 0.028 Uiso 1 1 calc R U . . .
H00O H -0.099404 0.645223 0.851343 0.028 Uiso 1 1 calc R U . . .
C00L C 0.3378(4) 0.3560(2) 0.71267(17) 0.0201(7) Uani 1 1 d . . . . .
C00M C 0.4347(4) 0.3114(2) 0.95050(18) 0.0226(7) Uani 1 1 d . . . . .
H00A H 0.460875 0.318765 0.994473 0.027 Uiso 1 1 calc R U . . .
H00B H 0.337756 0.284510 0.960180 0.027 Uiso 1 1 calc R U . . .
C00N C -0.0267(4) 0.8284(2) 0.63053(18) 0.0209(7) Uani 1 1 d . . . . .
H00P H -0.097811 0.825722 0.670780 0.025 Uiso 1 1 calc R U . . .
H00Q H -0.037904 0.780598 0.620849 0.025 Uiso 1 1 calc R U . . .
C00O C 0.0935(4) 0.4002(2) 0.74912(19) 0.0227(7) Uani 1 1 d . . . . .
H00C H 0.097875 0.369917 0.801357 0.027 Uiso 1 1 calc R U . . .
H00D H -0.012348 0.405260 0.736215 0.027 Uiso 1 1 calc R U . . .
C00P C 0.5576(4) 0.2616(2) 0.92994(17) 0.0220(7) Uani 1 1 d . . . . .
H00E H 0.538599 0.205709 0.957390 0.026 Uiso 1 1 calc R U . . .
H00F H 0.656516 0.273672 0.942245 0.026 Uiso 1 1 calc R U . . .
C00Q C 0.4333(4) 1.0317(2) 0.71307(19) 0.0235(7) Uani 1 1 d . . . . .
H00S H 0.536480 1.038618 0.699313 0.028 Uiso 1 1 calc R U . . .
C00R C 0.0772(4) 0.5491(2) 0.7088(2) 0.0264(8) Uani 1 1 d . . . . .
H00R H -0.026907 0.556790 0.701726 0.032 Uiso 1 1 calc R U . . .
C00S C 0.6243(4) 0.4404(2) 0.72098(17) 0.0206(7) Uani 1 1 d . . . . .
C00T C -0.2654(4) 0.7278(2) 0.8045(2) 0.0277(8) Uani 1 1 d . . . . .
H00T H -0.268381 0.781820 0.770092 0.042 Uiso 1 1 calc R U . . .
H00U H -0.310854 0.724811 0.850742 0.042 Uiso 1 1 calc R U . . .
H00V H -0.321055 0.695166 0.786414 0.042 Uiso 1 1 calc R U . . .
C00U C 0.0469(4) 1.0951(2) 0.73025(18) 0.0221(7) Uani 1 1 d . . . . .
H00W H 0.061152 1.142023 0.740938 0.026 Uiso 1 1 calc R U . . .
H00X H -0.028502 1.062351 0.765646 0.026 Uiso 1 1 calc R U . . .
C00V C 0.3795(4) 0.8319(2) 0.64404(18) 0.0214(7) Uani 1 1 d . . . . .
H00Y H 0.481279 0.827621 0.630076 0.026 Uiso 1 1 calc R U . . .
C00W C -0.0026(4) 0.8037(2) 0.96029(18) 0.0250(8) Uani 1 1 d . . . . .
H00Z H 0.099018 0.794819 0.978926 0.030 Uiso 1 1 calc R U . . .
H H -0.074110 0.804579 0.999227 0.030 Uiso 1 1 calc R U . . .
C00X C 0.4647(4) 0.6083(2) 0.70856(18) 0.0200(7) Uani 1 1 d . . . . .
H00G H 0.534354 0.573570 0.743589 0.024 Uiso 1 1 calc R U . . .
H00H H 0.445429 0.654919 0.720319 0.024 Uiso 1 1 calc R U . . .
C00Y C 0.5510(4) 0.4708(2) 0.90028(19) 0.0256(8) Uani 1 1 d . . . . .
H00I H 0.520478 0.526107 0.876786 0.031 Uiso 1 1 calc R U . . .
H00J H 0.539108 0.456702 0.952789 0.031 Uiso 1 1 calc R U . . .
C00Z C 0.7000(4) 0.6648(2) 0.63018(19) 0.0252(8) Uani 1 1 d . . . . .
H00K H 0.692187 0.713950 0.638492 0.030 Uiso 1 1 calc R U . . .
H00L H 0.756502 0.626616 0.669486 0.030 Uiso 1 1 calc R U . . .
C010 C 0.5396(4) 0.6335(2) 0.63242(18) 0.0216(7) Uani 1 1 d . . . . .
H01A H 0.477741 0.674596 0.598147 0.026 Uiso 1 1 calc R U . . .
H01B H 0.545638 0.588500 0.617476 0.026 Uiso 1 1 calc R U . . .
C011 C 0.1979(4) 0.6912(2) 0.85211(19) 0.0239(8) Uani 1 1 d . . . . .
H2 H 0.160782 0.637464 0.867993 0.029 Uiso 1 1 calc R U . . .
HA H 0.251151 0.703584 0.804829 0.029 Uiso 1 1 calc R U . . .
C012 C 0.2350(4) 0.4456(2) 0.90079(19) 0.0252(8) Uani 1 1 d . . . . .
H01C H 0.209838 0.495529 0.861814 0.030 Uiso 1 1 calc R U . . .
H01D H 0.157015 0.408147 0.903346 0.030 Uiso 1 1 calc R U . . .
C013 C 0.1276(4) 0.3319(2) 0.6592(2) 0.0273(8) Uani 1 1 d . . . . .
H013 H 0.026657 0.330111 0.648106 0.033 Uiso 1 1 calc R U . . .
C014 C -0.0112(4) 1.1197(2) 0.65356(18) 0.0226(7) Uani 1 1 d . . . . .
H3 H -0.009829 1.073785 0.640052 0.027 Uiso 1 1 calc R U . . .
HB H 0.056813 1.158738 0.619143 0.027 Uiso 1 1 calc R U . . .
C015 C -0.0423(4) 0.7365(2) 0.93630(18) 0.0239(8) Uani 1 1 d . . . . .
H4 H -0.152033 0.730254 0.939665 0.029 Uiso 1 1 calc R U . . .
HC H 0.003298 0.687060 0.968247 0.029 Uiso 1 1 calc R U . . .
C016 C 0.2564(4) 0.8153(2) 0.61491(18) 0.0214(7) Uani 1 1 d . . . . .
H016 H 0.257151 0.797071 0.576919 0.026 Uiso 1 1 calc R U . . .
C017 C -0.0679(4) 0.9002(2) 0.56280(18) 0.0227(7) Uani 1 1 d . . . . .
H5 H -0.049599 0.948366 0.570843 0.027 Uiso 1 1 calc R U . . .
HD H -0.002771 0.900608 0.521338 0.027 Uiso 1 1 calc R U . . .
C018 C 0.2516(5) 0.3076(2) 0.6304(2) 0.0282(8) Uani 1 1 d . . . . .
H018 H 0.252637 0.285513 0.595020 0.034 Uiso 1 1 calc R U . . .
C019 C 0.4776(4) 0.1908(2) 0.82976(19) 0.0243(8) Uani 1 1 d . . . . .
H01E H 0.487565 0.191490 0.780406 0.029 Uiso 1 1 calc R U . . .
H01F H 0.537339 0.146037 0.860790 0.029 Uiso 1 1 calc R U . . .
C01A C 0.5341(4) 0.3188(2) 0.63386(19) 0.0252(8) Uani 1 1 d . . . . .
H01G H 0.548184 0.271264 0.623085 0.030 Uiso 1 1 calc R U . . .
H01H H 0.604352 0.315473 0.671070 0.030 Uiso 1 1 calc R U . . .
C01B C 0.0928(4) 0.9620(2) 0.91822(19) 0.0257(8) Uani 1 1 d . . . . .
H6 H 0.072767 1.017430 0.888532 0.031 Uiso 1 1 calc R U . . .
HE H 0.051075 0.952312 0.967322 0.031 Uiso 1 1 calc R U . . .
C01C C 0.4128(4) 0.8845(2) 0.74386(18) 0.0199(7) Uani 1 1 d . . . . .
H7 H 0.405037 0.847734 0.794525 0.024 Uiso 1 1 calc R U . . .
HF H 0.519365 0.888218 0.727201 0.024 Uiso 1 1 calc R U . . .
C01D C -0.2334(4) 0.8990(2) 0.5453(2) 0.0279(8) Uani 1 1 d . . . . .
H8 H -0.252401 0.848824 0.541148 0.034 Uiso 1 1 calc R U . . .
HG H -0.297551 0.901661 0.585936 0.034 Uiso 1 1 calc R U . . .
C01E C 0.1808(4) 0.6051(2) 0.69983(19) 0.0255(8) Uani 1 1 d . . . . .
H01I H 0.161604 0.659341 0.685406 0.031 Uiso 1 1 calc R U . . .
C01F C 0.3105(4) 0.1784(2) 0.8564(2) 0.0298(8) Uani 1 1 d . . . . .
H01J H 0.250304 0.222471 0.826205 0.045 Uiso 1 1 calc R U . . .
H01K H 0.300176 0.174490 0.906255 0.045 Uiso 1 1 calc R U . . .
H01L H 0.275838 0.130293 0.853550 0.045 Uiso 1 1 calc R U . . .
C01G C 0.2244(5) 0.4589(2) 0.97336(19) 0.0285(8) Uani 1 1 d . . . . .
H01M H 0.281065 0.505078 0.967813 0.043 Uiso 1 1 calc R U . . .
H01N H 0.265982 0.413363 1.011439 0.043 Uiso 1 1 calc R U . . .
H01O H 0.119494 0.466483 0.986038 0.043 Uiso 1 1 calc R U . . .
C01H C -0.2049(5) 0.9383(3) 0.8951(2) 0.0319(9) Uani 1 1 d . . . . .
H9 H -0.211411 0.942729 0.942562 0.038 Uiso 1 1 calc R U . . .
HH H -0.217773 0.991219 0.858210 0.038 Uiso 1 1 calc R U . . .
C01I C 0.7186(4) 0.4625(3) 0.8804(2) 0.0316(9) Uani 1 1 d . . . . .
H01P H 0.731224 0.472479 0.829155 0.047 Uiso 1 1 calc R U . . .
H01Q H 0.754067 0.409670 0.908418 0.047 Uiso 1 1 calc R U . . .
H01R H 0.776491 0.500105 0.891210 0.047 Uiso 1 1 calc R U . . .
C01J C 0.2649(4) 0.9489(2) 0.9216(2) 0.0294(8) Uani 1 1 d . . . . .
H10 H 0.310874 0.969878 0.872976 0.044 Uiso 1 1 calc R U . . .
HI H 0.287350 0.893057 0.943855 0.044 Uiso 1 1 calc R U . . .
HJ H 0.304860 0.975454 0.950275 0.044 Uiso 1 1 calc R U . . .
C01K C -0.1724(4) 1.1546(2) 0.64784(19) 0.0254(8) Uani 1 1 d . . . . .
H11 H -0.171160 1.205546 0.652771 0.031 Uiso 1 1 calc R U . . .
HK H -0.237561 1.119561 0.687376 0.031 Uiso 1 1 calc R U . . .
C01L C 0.7635(4) 0.2662(2) 0.81246(19) 0.0244(8) Uani 1 1 d . . . . .
H01S H 0.778572 0.273701 0.761277 0.029 Uiso 1 1 calc R U . . .
H01T H 0.819725 0.307505 0.819392 0.029 Uiso 1 1 calc R U . . .
C01M C 0.8369(4) 0.1865(2) 0.8578(2) 0.0274(8) Uani 1 1 d . . . . .
H01U H 0.797295 0.145554 0.844725 0.041 Uiso 1 1 calc R U . . .
H01V H 0.814039 0.174716 0.908948 0.041 Uiso 1 1 calc R U . . .
H01W H 0.945399 0.189186 0.848384 0.041 Uiso 1 1 calc R U . . .
C01N C -0.1154(4) 0.9264(2) 0.73253(18) 0.0209(7) Uani 1 1 d . . . . .
C01O C 0.3112(4) 0.6941(2) 0.9065(2) 0.0294(8) Uani 1 1 d . . . . .
H12 H 0.335546 0.748300 0.896419 0.044 Uiso 1 1 calc R U . . .
HL H 0.402480 0.665320 0.902137 0.044 Uiso 1 1 calc R U . . .
HM H 0.266938 0.670372 0.955406 0.044 Uiso 1 1 calc R U . . .
C01P C 0.1673(4) 0.8568(2) 0.70595(17) 0.0186(7) Uani 1 1 d . . . . .
C01Q C 0.5725(5) 0.3910(2) 0.56482(19) 0.0280(8) Uani 1 1 d . . . . .
H01X H 0.508608 0.391580 0.526173 0.034 Uiso 1 1 calc R U . . .
H01Y H 0.549490 0.438748 0.574297 0.034 Uiso 1 1 calc R U . . .
C01R C 0.7382(5) 0.3918(2) 0.5390(2) 0.0349(9) Uani 1 1 d . . . . .
H01Z H 0.760454 0.344297 0.528907 0.042 Uiso 1 1 calc R U . . .
HN H 0.801785 0.390066 0.578094 0.042 Uiso 1 1 calc R U . . .
C01S C 0.7802(5) 0.4641(3) 0.4707(2) 0.0391(10) Uani 1 1 d . . . . .
H01 H 0.719609 0.465638 0.431272 0.059 Uiso 1 1 calc R U . . .
HO H 0.886311 0.460813 0.457284 0.059 Uiso 1 1 calc R U . . .
HP H 0.761301 0.511386 0.480506 0.059 Uiso 1 1 calc R U . . .
C01T C 0.7872(5) 0.6796(3) 0.5578(2) 0.0394(10) Uani 1 1 d . . . . .
H1 H 0.736367 0.720661 0.519176 0.059 Uiso 1 1 calc R U . . .
HQ H 0.791423 0.631676 0.548243 0.059 Uiso 1 1 calc R U . . .
HR H 0.888890 0.695770 0.560202 0.059 Uiso 1 1 calc R U . . .
C01U C -0.2795(5) 0.9659(2) 0.4757(2) 0.0341(9) Uani 1 1 d . . . . .
H13 H -0.216427 0.964044 0.435079 0.051 Uiso 1 1 calc R U . . .
HS H -0.267055 1.015856 0.480327 0.051 Uiso 1 1 calc R U . . .
HT H -0.384384 0.960097 0.467566 0.051 Uiso 1 1 calc R U . . .
C01V C -0.2369(5) 1.1654(3) 0.5742(2) 0.0353(9) Uani 1 1 d . . . . .
H14 H -0.174547 1.201695 0.535146 0.053 Uiso 1 1 calc R U . . .
HU H -0.339201 1.186345 0.572196 0.053 Uiso 1 1 calc R U . . .
HV H -0.237402 1.115094 0.569187 0.053 Uiso 1 1 calc R U . . .
C01W C -0.3349(5) 0.8876(3) 0.8917(2) 0.0349(9) Uani 1 1 d . . . . .
H15 H -0.325081 0.879064 0.846653 0.052 Uiso 1 1 calc R U . . .
HW H -0.430210 0.914277 0.894010 0.052 Uiso 1 1 calc R U . . .
HX H -0.331880 0.837455 0.932283 0.052 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
Fe01 P003 2.1695(9) . ?
Fe01 P005 2.1814(10) . ?
Fe01 C00J 1.934(3) . ?
Fe01 C00L 1.933(4) . ?
Fe01 C00S 1.738(4) . ?
Fe02 P004 2.1786(10) . ?
Fe02 P006 2.1884(10) . ?
Fe02 C00H 1.950(3) . ?
Fe02 C01N 1.730(4) . ?
Fe02 C01P 1.936(3) . ?
P003 C00M 1.850(3) . ?
P003 C00Y 1.870(4) . ?
P003 C012 1.854(4) . ?
P004 C00K 1.863(4) . ?
P004 C011 1.865(4) . ?
P004 C015 1.856(3) . ?
P005 C00P 1.867(3) . ?
P005 C019 1.850(4) . ?
P005 C01L 1.859(4) . ?
P006 C00W 1.861(4) . ?
P006 C01B 1.849(4) . ?
P006 C01H 1.859(4) . ?
O007 C00S 1.199(4) . ?
O008 C01N 1.199(4) . ?
N009 C00H 1.384(4) . ?
N009 C00I 1.392(5) . ?
N009 C00U 1.455(4) . ?
N00A C00H 1.371(4) . ?
N00A C00Q 1.381(4) . ?
N00A C01C 1.441(4) . ?
N00B C00V 1.382(4) . ?
N00B C01C 1.456(4) . ?
N00B C01P 1.372(4) . ?
N00C C00J 1.376(4) . ?
N00C C00X 1.459(4) . ?
N00C C01E 1.385(4) . ?
N00D C00L 1.380(5) . ?
N00D C00O 1.444(5) . ?
N00D C013 1.383(5) . ?
N00E C00J 1.375(4) . ?
N00E C00O 1.444(4) . ?
N00E C00R 1.381(5) . ?
N00F C00L 1.387(4) . ?
N00F C018 1.393(5) . ?
N00F C01A 1.453(5) . ?
N00G C00N 1.453(4) . ?
N00G C016 1.394(4) . ?
N00G C01P 1.382(4) . ?
C00I H00M 0.9300 . ?
C00I C00Q 1.340(5) . ?
C00K H00N 0.9700 . ?
C00K H00O 0.9700 . ?
C00K C00T 1.521(5) . ?
C00M H00A 0.9700 . ?
C00M H00B 0.9700 . ?
C00M C00P 1.521(5) . ?
C00N H00P 0.9700 . ?
C00N H00Q 0.9700 . ?
C00N C017 1.523(5) . ?
C00O H00C 0.9700 . ?
C00O H00D 0.9700 . ?
C00P H00E 0.9700 . ?
C00P H00F 0.9700 . ?
C00Q H00S 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C01E 1.346(5) . ?
C00T H00T 0.9600 . ?
C00T H00U 0.9600 . ?
C00T H00V 0.9600 . ?
C00U H00W 0.9700 . ?
C00U H00X 0.9700 . ?
C00U C014 1.521(5) . ?
C00V H00Y 0.9300 . ?
C00V C016 1.349(5) . ?
C00W H00Z 0.9700 . ?
C00W H 0.9700 . ?
C00W C015 1.527(5) . ?
C00X H00G 0.9700 . ?
C00X H00H 0.9700 . ?
C00X C010 1.514(5) . ?
C00Y H00I 0.9700 . ?
C00Y H00J 0.9700 . ?
C00Y C01I 1.518(5) . ?
C00Z H00K 0.9700 . ?
C00Z H00L 0.9700 . ?
C00Z C010 1.531(5) . ?
C00Z C01T 1.517(5) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C011 H2 0.9700 . ?
C011 HA 0.9700 . ?
C011 C01O 1.523(5) . ?
C012 H01C 0.9700 . ?
C012 H01D 0.9700 . ?
C012 C01G 1.541(5) . ?
C013 H013 0.9300 . ?
C013 C018 1.339(6) . ?
C014 H3 0.9700 . ?
C014 HB 0.9700 . ?
C014 C01K 1.523(5) . ?
C015 H4 0.9700 . ?
C015 HC 0.9700 . ?
C016 H016 0.9300 . ?
C017 H5 0.9700 . ?
C017 HD 0.9700 . ?
C017 C01D 1.516(5) . ?
C018 H018 0.9300 . ?
C019 H01E 0.9700 . ?
C019 H01F 0.9700 . ?
C019 C01F 1.525(5) . ?
C01A H01G 0.9700 . ?
C01A H01H 0.9700 . ?
C01A C01Q 1.522(5) . ?
C01B H6 0.9700 . ?
C01B HE 0.9700 . ?
C01B C01J 1.523(5) . ?
C01C H7 0.9700 . ?
C01C HF 0.9700 . ?
C01D H8 0.9700 . ?
C01D HG 0.9700 . ?
C01D C01U 1.514(5) . ?
C01E H01I 0.9300 . ?
C01F H01J 0.9600 . ?
C01F H01K 0.9600 . ?
C01F H01L 0.9600 . ?
C01G H01M 0.9600 . ?
C01G H01N 0.9600 . ?
C01G H01O 0.9600 . ?
C01H H9 0.9700 . ?
C01H HH 0.9700 . ?
C01H C01W 1.514(6) . ?
C01I H01P 0.9600 . ?
C01I H01Q 0.9600 . ?
C01I H01R 0.9600 . ?
C01J H10 0.9600 . ?
C01J HI 0.9600 . ?
C01J HJ 0.9600 . ?
C01K H11 0.9700 . ?
C01K HK 0.9700 . ?
C01K C01V 1.531(5) . ?
C01L H01S 0.9700 . ?
C01L H01T 0.9700 . ?
C01L C01M 1.528(5) . ?
C01M H01U 0.9600 . ?
C01M H01V 0.9600 . ?
C01M H01W 0.9600 . ?
C01O H12 0.9600 . ?
C01O HL 0.9600 . ?
C01O HM 0.9600 . ?
C01Q H01X 0.9700 . ?
C01Q H01Y 0.9700 . ?
C01Q C01R 1.513(5) . ?
C01R H01Z 0.9700 . ?
C01R HN 0.9700 . ?
C01R C01S 1.521(5) . ?
C01S H01 0.9600 . ?
C01S HO 0.9600 . ?
C01S HP 0.9600 . ?
C01T H1 0.9600 . ?
C01T HQ 0.9600 . ?
C01T HR 0.9600 . ?
C01U H13 0.9600 . ?
C01U HS 0.9600 . ?
C01U HT 0.9600 . ?
C01V H14 0.9600 . ?
C01V HU 0.9600 . ?
C01V HV 0.9600 . ?
C01W H15 0.9600 . ?
C01W HW 0.9600 . ?
C01W HX 0.9600 . ?

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
P003 Fe01 P005 85.22(4) . . ?
C00J Fe01 P003 84.54(10) . . ?
C00J Fe01 P005 161.46(10) . . ?
C00L Fe01 P003 133.83(10) . . ?
C00L Fe01 P005 92.19(10) . . ?
C00L Fe01 C00J 83.87(14) . . ?
C00S Fe01 P003 114.48(11) . . ?
C00S Fe01 P005 94.97(11) . . ?
C00S Fe01 C00J 103.33(15) . . ?
C00S Fe01 C00L 111.67(15) . . ?
P004 Fe02 P006 85.25(4) . . ?
C00H Fe02 P004 139.00(10) . . ?
C00H Fe02 P006 90.92(10) . . ?
C01N Fe02 P004 111.20(12) . . ?
C01N Fe02 P006 98.44(11) . . ?
C01N Fe02 C00H 109.74(15) . . ?
C01N Fe02 C01P 102.41(15) . . ?
C01P Fe02 P004 85.47(10) . . ?
C01P Fe02 P006 159.07(11) . . ?
C01P Fe02 C00H 83.89(14) . . ?
C00M P003 Fe01 111.95(12) . . ?
C00M P003 C00Y 102.03(17) . . ?
C00M P003 C012 100.20(16) . . ?
C00Y P003 Fe01 119.16(12) . . ?
C012 P003 Fe01 121.43(12) . . ?
C012 P003 C00Y 98.81(17) . . ?
C00K P004 Fe02 121.14(12) . . ?
C00K P004 C011 95.13(16) . . ?
C011 P004 Fe02 121.70(12) . . ?
C015 P004 Fe02 113.21(12) . . ?
C015 P004 C00K 99.13(16) . . ?
C015 P004 C011 102.51(16) . . ?
C00P P005 Fe01 112.47(12) . . ?
C019 P005 Fe01 121.31(12) . . ?
C019 P005 C00P 101.27(16) . . ?
C019 P005 C01L 100.25(17) . . ?
C01L P005 Fe01 118.78(12) . . ?
C01L P005 C00P 99.24(15) . . ?
C00W P006 Fe02 111.85(12) . . ?
C01B P006 Fe02 124.62(12) . . ?
C01B P006 C00W 99.21(17) . . ?
C01B P006 C01H 96.02(18) . . ?
C01H P006 Fe02 119.16(13) . . ?
C01H P006 C00W 102.08(18) . . ?
C00H N009 C00I 111.7(3) . . ?
C00H N009 C00U 124.1(3) . . ?
C00I N009 C00U 122.8(3) . . ?
C00H N00A C00Q 113.8(3) . . ?
C00H N00A C01C 119.1(3) . . ?
C00Q N00A C01C 126.9(3) . . ?
C00V N00B C01C 126.6(3) . . ?
C01P N00B C00V 113.1(3) . . ?
C01P N00B C01C 120.3(3) . . ?
C00J N00C C00X 124.1(3) . . ?
C00J N00C C01E 111.7(3) . . ?
C01E N00C C00X 124.1(3) . . ?
C00L N00D C00O 118.9(3) . . ?
C00L N00D C013 113.7(3) . . ?
C013 N00D C00O 126.9(3) . . ?
C00J N00E C00O 120.8(3) . . ?
C00J N00E C00R 112.9(3) . . ?
C00R N00E C00O 126.3(3) . . ?
C00L N00F C018 111.4(3) . . ?
C00L N00F C01A 123.7(3) . . ?
C018 N00F C01A 123.2(3) . . ?
C016 N00G C00N 123.0(3) . . ?
C01P N00G C00N 125.2(3) . . ?
C01P N00G C016 111.4(3) . . ?
N009 C00H Fe02 132.9(2) . . ?
N00A C00H Fe02 125.4(3) . . ?
N00A C00H N009 101.4(3) . . ?
N009 C00I H00M 126.3 . . ?
C00Q C00I N009 107.5(3) . . ?
C00Q C00I H00M 126.3 . . ?
N00C C00J Fe01 133.6(2) . . ?
N00E C00J Fe01 124.2(2) . . ?
N00E C00J N00C 102.1(3) . . ?
P004 C00K H00N 108.3 . . ?
P004 C00K H00O 108.3 . . ?
H00N C00K H00O 107.4 . . ?
C00T C00K P004 115.9(3) . . ?
C00T C00K H00N 108.3 . . ?
C00T C00K H00O 108.3 . . ?
N00D C00L Fe01 125.7(3) . . ?
N00D C00L N00F 101.3(3) . . ?
N00F C00L Fe01 132.7(3) . . ?
P003 C00M H00A 109.9 . . ?
P003 C00M H00B 109.9 . . ?
H00A C00M H00B 108.3 . . ?
C00P C00M P003 108.9(2) . . ?
C00P C00M H00A 109.9 . . ?
C00P C00M H00B 109.9 . . ?
N00G C00N H00P 109.0 . . ?
N00G C00N H00Q 109.0 . . ?
N00G C00N C017 113.1(3) . . ?
H00P C00N H00Q 107.8 . . ?
C017 C00N H00P 109.0 . . ?
C017 C00N H00Q 109.0 . . ?
N00D C00O N00E 108.3(3) . . ?
N00D C00O H00C 110.0 . . ?
N00D C00O H00D 110.0 . . ?
N00E C00O H00C 110.0 . . ?
N00E C00O H00D 110.0 . . ?
H00C C00O H00D 108.4 . . ?
P005 C00P H00E 109.7 . . ?
P005 C00P H00F 109.7 . . ?
C00M C00P P005 109.8(2) . . ?
C00M C00P H00E 109.7 . . ?
C00M C00P H00F 109.7 . . ?
H00E C00P H00F 108.2 . . ?
N00A C00Q H00S 127.2 . . ?
C00I C00Q N00A 105.6(3) . . ?
C00I C00Q H00S 127.2 . . ?
N00E C00R H00R 127.1 . . ?
C01E C00R N00E 105.9(3) . . ?
C01E C00R H00R 127.1 . . ?
O007 C00S Fe01 174.7(3) . . ?
C00K C00T H00T 109.5 . . ?
C00K C00T H00U 109.5 . . ?
C00K C00T H00V 109.5 . . ?
H00T C00T H00U 109.5 . . ?
H00T C00T H00V 109.5 . . ?
H00U C00T H00V 109.5 . . ?
N009 C00U H00W 109.4 . . ?
N009 C00U H00X 109.4 . . ?
N009 C00U C014 111.3(3) . . ?
H00W C00U H00X 108.0 . . ?
C014 C00U H00W 109.4 . . ?
C014 C00U H00X 109.4 . . ?
N00B C00V H00Y 127.0 . . ?
C016 C00V N00B 106.1(3) . . ?
C016 C00V H00Y 127.0 . . ?
P006 C00W H00Z 109.7 . . ?
P006 C00W H 109.7 . . ?
H00Z C00W H 108.2 . . ?
C015 C00W P006 109.7(2) . . ?
C015 C00W H00Z 109.7 . . ?
C015 C00W H 109.7 . . ?
N00C C00X H00G 109.0 . . ?
N00C C00X H00H 109.0 . . ?
N00C C00X C010 113.0(3) . . ?
H00G C00X H00H 107.8 . . ?
C010 C00X H00G 109.0 . . ?
C010 C00X H00H 109.0 . . ?
P003 C00Y H00I 108.5 . . ?
P003 C00Y H00J 108.5 . . ?
H00I C00Y H00J 107.5 . . ?
C01I C00Y P003 115.1(3) . . ?
C01I C00Y H00I 108.5 . . ?
C01I C00Y H00J 108.5 . . ?
H00K C00Z H00L 107.8 . . ?
C010 C00Z H00K 109.1 . . ?
C010 C00Z H00L 109.1 . . ?
C01T C00Z H00K 109.1 . . ?
C01T C00Z H00L 109.1 . . ?
C01T C00Z C010 112.6(3) . . ?
C00X C010 C00Z 111.1(3) . . ?
C00X C010 H01A 109.4 . . ?
C00X C010 H01B 109.4 . . ?
C00Z C010 H01A 109.4 . . ?
C00Z C010 H01B 109.4 . . ?
H01A C010 H01B 108.0 . . ?
P004 C011 H2 108.6 . . ?
P004 C011 HA 108.6 . . ?
H2 C011 HA 107.5 . . ?
C01O C011 P004 114.8(3) . . ?
C01O C011 H2 108.6 . . ?
C01O C011 HA 108.6 . . ?
P003 C012 H01C 107.8 . . ?
P003 C012 H01D 107.8 . . ?
H01C C012 H01D 107.2 . . ?
C01G C012 P003 118.0(3) . . ?
C01G C012 H01C 107.8 . . ?
C01G C012 H01D 107.8 . . ?
N00D C013 H013 127.2 . . ?
C018 C013 N00D 105.5(3) . . ?
C018 C013 H013 127.2 . . ?
C00U C014 H3 109.1 . . ?
C00U C014 HB 109.1 . . ?
C00U C014 C01K 112.4(3) . . ?
H3 C014 HB 107.8 . . ?
C01K C014 H3 109.1 . . ?
C01K C014 HB 109.1 . . ?
P004 C015 H4 109.8 . . ?
P004 C015 HC 109.8 . . ?
C00W C015 P004 109.3(2) . . ?
C00W C015 H4 109.8 . . ?
C00W C015 HC 109.8 . . ?
H4 C015 HC 108.3 . . ?
N00G C016 H016 126.4 . . ?
C00V C016 N00G 107.2(3) . . ?
C00V C016 H016 126.4 . . ?
C00N C017 H5 109.3 . . ?
C00N C017 HD 109.3 . . ?
H5 C017 HD 108.0 . . ?
C01D C017 C00N 111.6(3) . . ?
C01D C017 H5 109.3 . . ?
C01D C017 HD 109.3 . . ?
N00F C018 H018 126.0 . . ?
C013 C018 N00F 108.0(3) . . ?
C013 C018 H018 126.0 . . ?
P005 C019 H01E 108.8 . . ?
P005 C019 H01F 108.8 . . ?
H01E C019 H01F 107.7 . . ?
C01F C019 P005 114.0(3) . . ?
C01F C019 H01E 108.8 . . ?
C01F C019 H01F 108.8 . . ?
N00F C01A H01G 109.0 . . ?
N00F C01A H01H 109.0 . . ?
N00F C01A C01Q 112.9(3) . . ?
H01G C01A H01H 107.8 . . ?
C01Q C01A H01G 109.0 . . ?
C01Q C01A H01H 109.0 . . ?
P006 C01B H6 108.2 . . ?
P006 C01B HE 108.2 . . ?
H6 C01B HE 107.4 . . ?
C01J C01B P006 116.2(3) . . ?
C01J C01B H6 108.2 . . ?
C01J C01B HE 108.2 . . ?
N00A C01C N00B 108.2(3) . . ?
N00A C01C H7 110.1 . . ?
N00A C01C HF 110.1 . . ?
N00B C01C H7 110.1 . . ?
N00B C01C HF 110.1 . . ?
H7 C01C HF 108.4 . . ?
C017 C01D H8 108.7 . . ?
C017 C01D HG 108.7 . . ?
H8 C01D HG 107.6 . . ?
C01U C01D C017 114.4(3) . . ?
C01U C01D H8 108.7 . . ?
C01U C01D HG 108.7 . . ?
N00C C01E H01I 126.3 . . ?
C00R C01E N00C 107.4(3) . . ?
C00R C01E H01I 126.3 . . ?
C019 C01F H01J 109.5 . . ?
C019 C01F H01K 109.5 . . ?
C019 C01F H01L 109.5 . . ?
H01J C01F H01K 109.5 . . ?
H01J C01F H01L 109.5 . . ?
H01K C01F H01L 109.5 . . ?
C012 C01G H01M 109.5 . . ?
C012 C01G H01N 109.5 . . ?
C012 C01G H01O 109.5 . . ?
H01M C01G H01N 109.5 . . ?
H01M C01G H01O 109.5 . . ?
H01N C01G H01O 109.5 . . ?
P006 C01H H9 108.5 . . ?
P006 C01H HH 108.5 . . ?
H9 C01H HH 107.5 . . ?
C01W C01H P006 114.9(3) . . ?
C01W C01H H9 108.5 . . ?
C01W C01H HH 108.5 . . ?
C00Y C01I H01P 109.5 . . ?
C00Y C01I H01Q 109.5 . . ?
C00Y C01I H01R 109.5 . . ?
H01P C01I H01Q 109.5 . . ?
H01P C01I H01R 109.5 . . ?
H01Q C01I H01R 109.5 . . ?
C01B C01J H10 109.5 . . ?
C01B C01J HI 109.5 . . ?
C01B C01J HJ 109.5 . . ?
H10 C01J HI 109.5 . . ?
H10 C01J HJ 109.5 . . ?
HI C01J HJ 109.5 . . ?
C014 C01K H11 109.5 . . ?
C014 C01K HK 109.5 . . ?
C014 C01K C01V 110.8(3) . . ?
H11 C01K HK 108.1 . . ?
C01V C01K H11 109.5 . . ?
C01V C01K HK 109.5 . . ?
P005 C01L H01S 107.6 . . ?
P005 C01L H01T 107.6 . . ?
H01S C01L H01T 107.0 . . ?
C01M C01L P005 118.9(3) . . ?
C01M C01L H01S 107.6 . . ?
C01M C01L H01T 107.6 . . ?
C01L C01M H01U 109.5 . . ?
C01L C01M H01V 109.5 . . ?
C01L C01M H01W 109.5 . . ?
H01U C01M H01V 109.5 . . ?
H01U C01M H01W 109.5 . . ?
H01V C01M H01W 109.5 . . ?
O008 C01N Fe02 178.3(3) . . ?
C011 C01O H12 109.5 . . ?
C011 C01O HL 109.5 . . ?
C011 C01O HM 109.5 . . ?
H12 C01O HL 109.5 . . ?
H12 C01O HM 109.5 . . ?
HL C01O HM 109.5 . . ?
N00B C01P Fe02 124.4(2) . . ?
N00B C01P N00G 102.2(3) . . ?
N00G C01P Fe02 133.3(2) . . ?
C01A C01Q H01X 109.0 . . ?
C01A C01Q H01Y 109.0 . . ?
H01X C01Q H01Y 107.8 . . ?
C01R C01Q C01A 112.7(3) . . ?
C01R C01Q H01X 109.0 . . ?
C01R C01Q H01Y 109.0 . . ?
C01Q C01R H01Z 108.8 . . ?
C01Q C01R HN 108.8 . . ?
C01Q C01R C01S 113.8(3) . . ?
H01Z C01R HN 107.7 . . ?
C01S C01R H01Z 108.8 . . ?
C01S C01R HN 108.8 . . ?
C01R C01S H01 109.5 . . ?
C01R C01S HO 109.5 . . ?
C01R C01S HP 109.5 . . ?
H01 C01S HO 109.5 . . ?
H01 C01S HP 109.5 . . ?
HO C01S HP 109.5 . . ?
C00Z C01T H1 109.5 . . ?
C00Z C01T HQ 109.5 . . ?
C00Z C01T HR 109.5 . . ?
H1 C01T HQ 109.5 . . ?
H1 C01T HR 109.5 . . ?
HQ C01T HR 109.5 . . ?
C01D C01U H13 109.5 . . ?
C01D C01U HS 109.5 . . ?
C01D C01U HT 109.5 . . ?
H13 C01U HS 109.5 . . ?
H13 C01U HT 109.5 . . ?
HS C01U HT 109.5 . . ?
C01K C01V H14 109.5 . . ?
C01K C01V HU 109.5 . . ?
C01K C01V HV 109.5 . . ?
H14 C01V HU 109.5 . . ?
H14 C01V HV 109.5 . . ?
HU C01V HV 109.5 . . ?
C01H C01W H15 109.5 . . ?
C01H C01W HW 109.5 . . ?
C01H C01W HX 109.5 . . ?
H15 C01W HW 109.5 . . ?
H15 C01W HX 109.5 . . ?
HW C01W HX 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 P003 C00M C00P 35.6(3) . . . . ?
Fe01 P003 C00Y C01I -41.5(3) . . . . ?
Fe01 P003 C012 C01G -173.8(2) . . . . ?
Fe01 P005 C00P C00M 22.6(3) . . . . ?
Fe01 P005 C019 C01F -57.5(3) . . . . ?
Fe01 P005 C01L C01M 177.3(2) . . . . ?
Fe02 P004 C00K C00T -53.0(3) . . . . ?
Fe02 P004 C011 C01O 75.9(3) . . . . ?
Fe02 P004 C015 C00W -26.5(3) . . . . ?
Fe02 P006 C00W C015 -31.2(3) . . . . ?
Fe02 P006 C01B C01J -50.8(3) . . . . ?
Fe02 P006 C01H C01W 60.9(3) . . . . ?
P003 C00M C00P P005 -34.7(3) . . . . ?
P006 C00W C015 P004 34.5(3) . . . . ?
N009 C00I C00Q N00A -0.4(4) . . . . ?
N009 C00U C014 C01K 171.2(3) . . . . ?
N00B C00V C016 N00G 0.4(4) . . . . ?
N00C C00X C010 C00Z -171.4(3) . . . . ?
N00D C013 C018 N00F -0.1(4) . . . . ?
N00E C00R C01E N00C 0.2(4) . . . . ?
N00F C01A C01Q C01R 174.8(3) . . . . ?
N00G C00N C017 C01D -175.4(3) . . . . ?
C00H N009 C00I C00Q -0.6(4) . . . . ?
C00H N009 C00U C014 -83.9(4) . . . . ?
C00H N00A C00Q C00I 1.2(4) . . . . ?
C00H N00A C01C N00B 54.0(4) . . . . ?
C00I N009 C00H Fe02 -172.0(3) . . . . ?
C00I N009 C00H N00A 1.2(3) . . . . ?
C00I N009 C00U C014 80.9(4) . . . . ?
C00J N00C C00X C010 88.6(4) . . . . ?
C00J N00C C01E C00R 0.1(4) . . . . ?
C00J N00E C00O N00D -51.7(4) . . . . ?
C00J N00E C00R C01E -0.4(4) . . . . ?
C00K P004 C011 C01O -152.4(3) . . . . ?
C00K P004 C015 C00W -156.2(3) . . . . ?
C00L N00D C00O N00E 51.6(4) . . . . ?
C00L N00D C013 C018 0.9(4) . . . . ?
C00L N00F C018 C013 -0.7(4) . . . . ?
C00L N00F C01A C01Q -89.4(4) . . . . ?
C00M P003 C00Y C01I 82.3(3) . . . . ?
C00M P003 C012 C01G 62.5(3) . . . . ?
C00N N00G C016 C00V 172.7(3) . . . . ?
C00N N00G C01P Fe02 7.8(5) . . . . ?
C00N N00G C01P N00B -172.7(3) . . . . ?
C00N C017 C01D C01U -176.2(3) . . . . ?
C00O N00D C00L Fe01 0.4(4) . . . . ?
C00O N00D C00L N00F -174.3(3) . . . . ?
C00O N00D C013 C018 173.3(3) . . . . ?
C00O N00E C00J Fe01 -1.1(4) . . . . ?
C00O N00E C00J N00C -178.0(3) . . . . ?
C00O N00E C00R C01E 177.9(3) . . . . ?
C00P P005 C019 C01F 67.8(3) . . . . ?
C00P P005 C01L C01M 55.2(3) . . . . ?
C00Q N00A C00H Fe02 172.4(2) . . . . ?
C00Q N00A C00H N009 -1.5(4) . . . . ?
C00Q N00A C01C N00B -121.0(3) . . . . ?
C00R N00E C00J Fe01 177.4(2) . . . . ?
C00R N00E C00J N00C 0.5(4) . . . . ?
C00R N00E C00O N00D 130.0(3) . . . . ?
C00U N009 C00H Fe02 -5.8(5) . . . . ?
C00U N009 C00H N00A 167.5(3) . . . . ?
C00U N009 C00I C00Q -167.0(3) . . . . ?
C00U C014 C01K C01V -170.3(3) . . . . ?
C00V N00B C01C N00A 125.4(3) . . . . ?
C00V N00B C01P Fe02 179.7(2) . . . . ?
C00V N00B C01P N00G 0.1(4) . . . . ?
C00W P006 C01B C01J 74.0(3) . . . . ?
C00W P006 C01H C01W -62.8(3) . . . . ?
C00X N00C C00J Fe01 7.1(5) . . . . ?
C00X N00C C00J N00E -176.5(3) . . . . ?
C00X N00C C01E C00R 176.2(3) . . . . ?
C00Y P003 C00M C00P -93.0(3) . . . . ?
C00Y P003 C012 C01G -41.5(3) . . . . ?
C011 P004 C00K C00T 174.8(3) . . . . ?
C011 P004 C015 C00W 106.4(3) . . . . ?
C012 P003 C00M C00P 165.7(3) . . . . ?
C012 P003 C00Y C01I -175.2(3) . . . . ?
C013 N00D C00L Fe01 173.5(2) . . . . ?
C013 N00D C00L N00F -1.2(4) . . . . ?
C013 N00D C00O N00E -120.5(4) . . . . ?
C015 P004 C00K C00T 71.3(3) . . . . ?
C015 P004 C011 C01O -51.8(3) . . . . ?
C016 N00G C00N C017 -74.8(4) . . . . ?
C016 N00G C01P Fe02 -179.4(3) . . . . ?
C016 N00G C01P N00B 0.1(3) . . . . ?
C018 N00F C00L Fe01 -173.0(3) . . . . ?
C018 N00F C00L N00D 1.1(4) . . . . ?
C018 N00F C01A C01Q 74.2(4) . . . . ?
C019 P005 C00P C00M -108.4(3) . . . . ?
C019 P005 C01L C01M -48.1(3) . . . . ?
C01A N00F C00L Fe01 -7.7(5) . . . . ?
C01A N00F C00L N00D 166.4(3) . . . . ?
C01A N00F C018 C013 -166.1(3) . . . . ?
C01A C01Q C01R C01S -179.0(4) . . . . ?
C01B P006 C00W C015 -164.4(3) . . . . ?
C01B P006 C01H C01W -163.6(3) . . . . ?
C01C N00A C00H Fe02 -3.2(4) . . . . ?
C01C N00A C00H N009 -177.2(3) . . . . ?
C01C N00A C00Q C00I 176.5(3) . . . . ?
C01C N00B C00V C016 -176.9(3) . . . . ?
C01C N00B C01P Fe02 -3.5(4) . . . . ?
C01C N00B C01P N00G 176.9(3) . . . . ?
C01E N00C C00J Fe01 -176.8(3) . . . . ?
C01E N00C C00J N00E -0.3(4) . . . . ?
C01E N00C C00X C010 -87.0(4) . . . . ?
C01H P006 C00W C015 97.3(3) . . . . ?
C01H P006 C01B C01J 177.3(3) . . . . ?
C01L P005 C00P C00M 149.1(3) . . . . ?
C01L P005 C019 C01F 169.5(3) . . . . ?
C01P N00B C00V C016 -0.3(4) . . . . ?
C01P N00B C01C N00A -51.0(4) . . . . ?
C01P N00G C00N C017 97.2(4) . . . . ?
C01P N00G C016 C00V -0.3(4) . . . . ?
C01T C00Z C010 C00X 171.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.919
_oxdiff_exptl_absorpt_empirical_full_min 0.622
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.8490(5) 33119 11951 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.1510(5) 33173 11951 nmt 0.9993 -0.0143 -0.0456 -0.0037 -0.9999 0.0003
-0.0004 0.0006 -1.0003

_twin_special_details            
;
Component 2 rotated by 179.9690° 
around [1.00 -0.00 -0.00] (reciprocal) or [1.00 -0.01 -0.02] (direct)
;
####################################################################### 
# 
# 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_CA1321
_database_code_depnum_ccdc_archive 'CCDC 2394085'
loop_
_audit_author_name
_audit_author_address
'Fengrui Qu'
;University of Michigan
United States of America
;
_audit_update_record             
;
2024-10-27 deposited with the CCDC.	2024-10-30 downloaded from the CCDC.
;
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_completeness 97.43
_cell_oxdiff_measurement_reflns_used 29073
_cell_oxdiff_volume              3018.97(17)
_cell_oxdiff_angle_gamma         70.874(3)
_cell_oxdiff_angle_beta          74.960(3)
_cell_oxdiff_angle_alpha         76.017(3)
_cell_oxdiff_length_c            20.0807(6)
_cell_oxdiff_length_b            13.1143(5)
_cell_oxdiff_length_a            12.7534(4)
_audit_creation_method           
;FinalCif V139 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_audit_creation_date             2024-08-13
_chemical_oxdiff_formula         C77H94B2FeN6P2
_diffrn_orient_matrix_UB_11      -0.1273088000
_diffrn_orient_matrix_UB_12      0.0088267000
_diffrn_orient_matrix_UB_13      0.0175586000
_diffrn_orient_matrix_UB_21      0.0140929000
_diffrn_orient_matrix_UB_22      -0.0752377000
_diffrn_orient_matrix_UB_23      0.0709563000
_diffrn_orient_matrix_UB_31      -0.0244587000
_diffrn_orient_matrix_UB_32      0.1009455000
_diffrn_orient_matrix_UB_33      0.0340456000
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_exptl_crystal_colour_primary    orange
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00N(H00a,H00b), C00O(H00c,H00d), C00T(H00e,H00f), C00Z(H00g,H00h), C016(H01a,
 H01b), C01D(H01f,H01g), C01E(H01h,H01i), C01H(H01j,H01k), C01I(H01l,H01m),
 C01J(H01n,H01o), C01N(H01q,H01r), C01T(H01w,H01x), C01W(H01z,Hb), C021(H02g,
 H02h), C024(H02i,H02j)
2.b Aromatic/amide H refined with riding coordinates:
 C017(H017), C01Q(H10), C01G(H6), C01A(H3), C00L(H00L), C01F(H5), C01P(H9),
 C01K(H7), C01L(H8), C01C(H4), C015(H015), C00R(H00R), C013(H013), C01S(H11),
 C010(H010), C018(H018), C019(H019), C01V(H12), C014(H014), C00W(H00W),
 C00X(H00X), C011(H011), C01M(H01p), C01R(H01v)
2.c Idealised Me refined as rotating group:
 C01B(H01c,H01d,H01e), C01O(H01s,H01t,H01u), C01U(H01y,H,Ha), C01X(H01,Hc,Hd),
 C01Y(H1,He,Hf), C01Z(H2,Hg,Hh), C020(H02a,H02b,H02c), C022(H02d,H02e,H02f)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.207
_oxdiff_exptl_absorpt_empirical_full_min 0.692
_refine_ls_d_res_high            0.8235
_refine_ls_d_res_low             19.1050
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C55 H78 B Cl4 F6 Fe N6 P3'
_chemical_formula_moiety         
'C29 H54 Fe N6 P2, F6 P, 2(C H2 Cl2), C24 H20 B'
_chemical_formula_weight         1238.62
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_symmetry_Int_Tables_number      2
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   12.7534(4)
_cell_length_b                   13.1143(5)
_cell_length_c                   20.0807(6)
_cell_angle_alpha                76.017(3)
_cell_angle_beta                 74.960(3)
_cell_angle_gamma                70.874(3)
_cell_volume                     3018.97(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293
_cell_measurement_reflns_used    29073
_cell_measurement_theta_min      2.3120
_cell_measurement_theta_max      69.1200
_exptl_crystal_description       cube
_exptl_crystal_colour            orange
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             1146.455
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.135
_exptl_absorpt_coefficient_mu    4.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.130a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           ?
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_ambient_temperature_device_make ?
_diffrn_radiation_probe          x-ray
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   1.00    1.00    --  -20.00   0.00-180.00  180
  2  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  3  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00   0.00   45
  4  ω    -25.00  43.00   1.00    1.00    --  -20.00  36.00 120.00   68
  5  ω    -45.00   0.00   1.00    1.00    --  -20.00  72.00-180.00   45
  6  ω   -173.00-128.00   1.00    1.00    --  -92.00 -36.00 120.00   45
  7  ω   -133.00 -88.00   1.00    1.00    --  -92.00 -36.00 -60.00   45
  8  ω   -104.00 -59.00   1.00    1.00    --  -92.00  36.00  60.00   45
  9  ω   -122.00 -77.00   1.00    1.00    --  -92.00 -72.00  60.00   45
 10  ω   -174.00 -78.00   1.00    1.00    --  -92.00 -72.00-120.00   96
 11  ω    -93.00 -35.00   1.00    1.00    --  -92.00  36.00-120.00   58
 12  ω   -176.00 -77.00   1.00    1.00    --  -92.00 -72.00 -60.00   99
 13  ω   -147.00 -75.00   1.00    1.00    --  -92.00 -72.00-180.00   72
 14  ω   -176.00 -77.00   1.00    1.00    --  -92.00 -72.00 120.00   99
 15  ω   -177.00-116.00   1.00    1.00    --  -92.00 -36.00  60.00   61
 16  ω    -87.00  -9.00   1.00    1.00    --  -92.00  36.00 -60.00   78
 17  ω   -102.00 -14.00   1.00    1.00    --  -92.00  36.00   0.00   88
 18  ω   -102.00 -21.00   1.00    1.00    --  -92.00  72.00 120.00   81
 19  ω   -175.00-104.00   1.00    1.00    --  -92.00 -36.00   0.00   71
 20  ω   -104.00 -52.00   1.00    1.00    --  -92.00  72.00  60.00   52
 21  ω   -109.00 -14.00   1.00    1.00    --  -92.00  72.00-120.00   95
 22  ω   -105.00 -24.00   1.00    1.00    --  -92.00  36.00-120.00   81
 23  ω   -105.00  -2.00   1.00    1.00    --  -92.00  36.00-180.00  103
 24  ω   -106.00  -2.00   1.00    1.00    --  -92.00  72.00 -60.00  104
 25  ω   -106.00  -2.00   1.00    1.00    --  -92.00  72.00 -60.00  104
 26  ω   -107.00 -29.00   1.00    1.00    --  -92.00  72.00   0.00   78
 27  ω   -117.00 -72.00   1.00    1.00    --  -92.00  72.00 180.00   45
;
_diffrn_reflns_number            46024
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_theta_min         2.3126
_diffrn_reflns_theta_max         69.4127
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_measured_fraction_theta_max 0.9590
_diffrn_measured_fraction_theta_full 0.9743
_diffrn_reflns_Laue_measured_fraction_max 0.9583
_diffrn_reflns_Laue_measured_fraction_full 0.9719
_diffrn_reflns_point_group_measured_fraction_max 0.9583
_diffrn_reflns_point_group_measured_fraction_full 0.9719
_reflns_number_total             10857
_reflns_number_gt                10628
_reflns_threshold_expression     I>=2u(I)
_reflns_Friedel_coverage         0.0
_reflns_Friedel_fraction_max     ?
_reflns_Friedel_fraction_full    ?
_reflns_limit_h_min              -14
_reflns_limit_h_max              15
_reflns_limit_k_min              -15
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              24
_reflns_special_details          ?
_computing_data_collection       
'DTREK_VERSION=d*TREK version 9.9.9.4 W9RSSI -- Aug 22 2012'
_computing_cell_refinement       'CrysAlisPro 1.171.43.130a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.130a (Rigaku OD, 2024)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0799P)²+1.6927P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         10857
_refine_ls_number_parameters     693
_refine_ls_number_restraints     0
_refine_ls_number_constraints    125
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.0280
_refine_ls_restrained_S_all      1.0280
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_diff_density_max         1.2861
_refine_diff_density_min         -1.2763
_refine_diff_density_rms         0.1320
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
B 0.00925 0.00394 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.19320 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Cl 0.36457 0.70364 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
F 0.07327 0.05351 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
Fe -1.13125 3.15233 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_geom_special_details            ?

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_refinement_flags_posn
Fe01 Fe 0.29040(2) 0.79739(2) 0.229632(14) 0.01124(9) Uani 1.000000 .
P002 P 0.20386(4) 0.84974(4) 0.13477(2) 0.01338(11) Uani 1.000000 .
P003 P 0.14656(4) 0.93821(4) 0.26571(2) 0.01346(11) Uani 1.000000 .
P004 P 0.73223(4) 0.75827(4) 0.01920(3) 0.01847(12) Uani 1.000000 .
Cl1 Cl 0.29962(4) 0.96095(4) 0.50546(3) 0.03079(14) Uani 1.000000 .
Cl Cl 0.45897(6) 0.93141(5) 0.59446(3) 0.03810(16) Uani 1.000000 .
Cl3 Cl 0.79071(6) 0.38513(5) 0.00873(3) 0.04044(16) Uani 1.000000 .
Cl2 Cl 0.85696(6) 0.23566(7) 0.13412(3) 0.04829(18) Uani 1.000000 .
F009 F 0.75354(12) 0.77441(11) -0.06449(6) 0.0288(3) Uani 1.000000 .
F00A F 0.79004(12) 0.62986(10) 0.02355(7) 0.0297(3) Uani 1.000000 .
F00B F 0.70992(13) 0.74368(11) 0.10273(6) 0.0312(3) Uani 1.000000 .
F00C F 0.67350(12) 0.88800(10) 0.01443(7) 0.0326(3) Uani 1.000000 .
F00D F 0.61143(11) 0.74107(12) 0.02454(7) 0.0326(3) Uani 1.000000 .
F00E F 0.85183(12) 0.77755(12) 0.01362(8) 0.0355(3) Uani 1.000000 .
N00F N 0.18301(14) 0.66288(13) 0.35110(8) 0.0151(3) Uani 1.000000 .
N00G N 0.42078(14) 0.68541(13) 0.18965(8) 0.0150(3) Uani 1.000000 .
N00H N 0.46532(14) 0.76282(13) 0.32054(8) 0.0147(3) Uani 1.000000 .
N00I N 0.20278(14) 0.59626(13) 0.26018(9) 0.0165(3) Uani 1.000000 .
N00J N 0.30822(14) 0.73782(13) 0.37942(8) 0.0148(3) Uani 1.000000 .
N00K N 0.37150(14) 0.90470(13) 0.17884(8) 0.0154(3) Uani 1.000000 .
C00L C 0.18171(17) 0.34809(16) 0.65058(11) 0.0179(4) Uani 1.000000 .
C00M C 0.50329(17) 0.62065(16) 0.17279(10) 0.0166(4) Uani 1.000000 .
C00N C 0.19465(16) 0.72683(16) 0.39688(10) 0.0152(4) Uani 1.000000 .
C00O C 0.15161(17) 1.01506(16) 0.32981(11) 0.0188(4) Uani 1.000000 .
C00P C 0.28616(17) 0.58633(15) 0.65687(10) 0.0160(4) Uani 1.000000 .
C00Q C 0.36148(16) 0.76698(15) 0.31230(10) 0.0140(4) Uani 1.000000 .
C00R C 0.05023(18) 0.84847(17) 0.53237(10) 0.0215(4) Uani 1.000000 .
C00S C 0.20954(16) 0.44484(16) 0.61495(10) 0.0164(4) Uani 1.000000 .
C00T C 0.24080(17) 0.56527(16) 0.19049(10) 0.0164(4) Uani 1.000000 .
C00U C 0.10777(16) 0.65769(16) 0.59134(10) 0.0155(4) Uani 1.000000 .
C00V C 0.22001(16) 0.68075(16) 0.28012(10) 0.0148(4) Uani 1.000000 .
C00W C -0.01514(17) 0.63618(16) 0.73787(11) 0.0184(4) Uani 1.000000 .
C00X C 0.37663(17) 0.71732(15) 0.42759(10) 0.0161(4) Uani 1.000000 .
C00Y C 0.41845(16) 0.96627(16) 0.14525(10) 0.0161(4) Uani 1.000000 .
C00Z C 0.00418(17) 0.91708(16) 0.29499(10) 0.0177(4) Uani 1.000000 .
C010 C 0.02495(17) 0.63985(18) 0.56430(10) 0.0198(4) Uani 1.000000 .
C011 C 0.47485(17) 0.73394(16) 0.39026(10) 0.0176(4) Uani 1.000000 .
C012 C 0.08795(16) 0.55575(16) 0.72352(10) 0.0158(4) Uani 1.000000 .
C013 C -0.03290(18) 0.82845(18) 0.50870(11) 0.0230(4) Uani 1.000000 .
C014 C -0.08320(18) 0.63708(17) 0.80451(11) 0.0209(4) Uani 1.000000 .
C015 C 0.11900(17) 0.76438(16) 0.57282(10) 0.0165(4) Uani 1.000000 .
C016 C 0.15133(18) 1.00086(16) 0.12120(11) 0.0197(4) Uani 1.000000 .
C017 C 0.26999(17) 0.44016(16) 0.54554(11) 0.0183(4) Uani 1.000000 .
C018 C 0.11801(18) 0.47510(17) 0.78156(11) 0.0197(4) Uani 1.000000 .
C019 C 0.04957(19) 0.47314(18) 0.84776(11) 0.0228(4) Uani 1.000000 .
C01A C 0.21367(18) 0.25398(17) 0.62075(12) 0.0215(4) Uani 1.000000 .
C01B C 0.25125(18) 0.88077(18) -0.01496(10) 0.0209(4) Uani 1.000000 .
C01C C 0.27292(18) 0.66782(17) 0.69504(11) 0.0189(4) Uani 1.000000 .
C01D C 0.56200(16) 0.78344(16) 0.26597(10) 0.0162(4) Uani 1.000000 .
C01E C 0.68593(17) 0.91221(17) 0.21526(11) 0.0196(4) Uani 1.000000 .
C01F C 0.39811(18) 0.53310(17) 0.62966(11) 0.0207(4) Uani 1.000000 .
C01G C 0.27450(17) 0.25258(17) 0.55294(12) 0.0213(4) Uani 1.000000 .
C01H C 0.12731(17) 1.04729(16) 0.18891(10) 0.0185(4) Uani 1.000000 .
C01I C 0.58199(17) 0.89112(16) 0.26792(10) 0.0175(4) Uani 1.000000 .
C01J C 0.08345(17) 0.80050(16) 0.13352(11) 0.0178(4) Uani 1.000000 .
C01K C 0.47421(19) 0.64123(18) 0.67585(12) 0.0247(5) Uani 1.000000 .
C01L C 0.36375(19) 0.69637(17) 0.70395(11) 0.0226(4) Uani 1.000000 .
C01M C 0.15535(19) 0.52992(18) 0.31693(11) 0.0228(4) Uani 1.000000 .
C01N C 0.33344(18) 0.45675(16) 0.18994(11) 0.0212(4) Uani 1.000000 .
C01O C -0.09089(17) 1.01205(17) 0.32280(11) 0.0220(4) Uani 1.000000 .
C01P C 0.49069(18) 0.55860(18) 0.63960(12) 0.0258(5) Uani 1.000000 .
C01Q C 0.30161(18) 0.34776(18) 0.51474(11) 0.0213(4) Uani 1.000000 .
C01R C 0.14410(18) 0.57067(17) 0.37415(11) 0.0208(4) Uani 1.000000 .
C01S C -0.04474(17) 0.72306(19) 0.52439(11) 0.0237(5) Uani 1.000000 .
C01T C 0.29987(17) 0.82417(17) 0.05114(10) 0.0184(4) Uani 1.000000 .
C01U C 0.26018(19) 1.04881(19) 0.31726(12) 0.0245(5) Uani 1.000000 .
C01V C -0.05148(19) 0.55482(18) 0.85992(11) 0.0224(4) Uani 1.000000 .
C01W C 0.3816(2) 0.43105(19) 0.11634(12) 0.0268(5) Uani 1.000000 .
C01X C 0.60843(18) 0.53682(17) 0.15411(12) 0.0238(4) Uani 1.000000 .
C01Y C 0.69707(19) 1.02473(19) 0.21490(12) 0.0248(5) Uani 1.000000 .
C01Z C -0.01792(18) 0.88366(19) 0.10467(12) 0.0264(5) Uani 1.000000 .
C020 C 0.47795(19) 1.04592(18) 0.10365(12) 0.0243(5) Uani 1.000000 .
C021 C 0.4187(2) 0.87137(19) 0.53912(12) 0.0268(5) Uani 1.000000 .
C022 C 0.4769(2) 0.3239(2) 0.11499(16) 0.0411(6) Uani 1.000000 .
B023 B 0.17450(19) 0.55884(18) 0.64667(11) 0.0159(4) Uani 1.000000 .
C024 C 0.8861(2) 0.3453(3) 0.06669(17) 0.0466(7) Uani 1.000000 .
H017 H 0.28965(17) 0.50229(16) 0.51906(11) 0.0219(5) Uiso 1.000000 R
H10 H 0.34087(18) 0.34926(18) 0.46865(11) 0.0256(5) Uiso 1.000000 R
H6 H 0.29685(17) 0.18963(17) 0.53321(12) 0.0256(5) Uiso 1.000000 R
H3 H 0.19386(18) 0.19166(17) 0.64674(12) 0.0258(5) Uiso 1.000000 R
H00L H 0.14007(17) 0.34665(16) 0.69612(11) 0.0215(5) Uiso 1.000000 R
H5 H 0.41171(18) 0.47839(17) 0.60384(11) 0.0248(5) Uiso 1.000000 R
H9 H 0.56386(18) 0.51953(18) 0.62161(12) 0.0309(6) Uiso 1.000000 R
H7 H 0.53545(19) 0.65977(18) 0.68144(12) 0.0296(6) Uiso 1.000000 R
H8 H 0.35072(19) 0.75228(17) 0.72867(11) 0.0271(5) Uiso 1.000000 R
H4 H 0.20011(18) 0.70444(17) 0.71533(11) 0.0226(5) Uiso 1.000000 R
H015 H 0.17430(17) 0.77963(16) 0.58805(10) 0.0198(5) Uiso 1.000000 R
H00R H 0.06020(18) 0.91820(17) 0.52125(10) 0.0258(5) Uiso 1.000000 R
H013 H -0.08006(18) 0.88471(18) 0.48269(11) 0.0275(5) Uiso 1.000000 R
H11 H -0.09931(17) 0.70821(19) 0.50819(11) 0.0285(5) Uiso 1.000000 R
H010 H 0.01656(17) 0.56966(18) 0.57351(10) 0.0237(5) Uiso 1.000000 R
H018 H 0.18662(18) 0.42097(17) 0.77514(11) 0.0236(5) Uiso 1.000000 R
H019 H 0.07148(19) 0.41692(18) 0.88409(11) 0.0274(5) Uiso 1.000000 R
H12 H -0.09716(19) 0.55453(18) 0.90433(11) 0.0268(5) Uiso 1.000000 R
H014 H -0.15013(18) 0.69297(17) 0.81195(11) 0.0251(5) Uiso 1.000000 R
H00W H -0.03908(17) 0.69115(16) 0.70145(11) 0.0221(5) Uiso 1.000000 R
H00a H 0.14048(16) 0.79879(16) 0.39187(10) 0.0182(4) Uiso 1.000000 R
H00b H 0.17899(16) 0.69110(16) 0.44516(10) 0.0182(4) Uiso 1.000000 R
H00c H 0.14194(17) 0.97064(16) 0.37598(11) 0.0225(5) Uiso 1.000000 R
H00d H 0.08800(17) 1.08066(16) 0.32989(11) 0.0225(5) Uiso 1.000000 R
H00e H 0.26910(17) 0.62221(16) 0.15746(10) 0.0197(5) Uiso 1.000000 R
H00f H 0.17691(17) 0.55944(16) 0.17545(10) 0.0197(5) Uiso 1.000000 R
H00X H 0.35804(17) 0.69636(15) 0.47582(10) 0.0193(5) Uiso 1.000000 R
H00g H -0.01586(17) 0.90121(16) 0.25595(10) 0.0212(5) Uiso 1.000000 R
H00h H 0.00820(17) 0.85286(16) 0.33144(10) 0.0212(5) Uiso 1.000000 R
H011 H 0.53785(17) 0.72733(16) 0.40786(10) 0.0212(5) Uiso 1.000000 R
H01a H 0.20707(18) 1.03105(16) 0.08654(11) 0.0236(5) Uiso 1.000000 R
H01b H 0.08234(18) 1.02405(16) 0.10288(11) 0.0236(5) Uiso 1.000000 R
H01c H 0.3078(5) 0.8614(11) -0.05550(11) 0.0314(6) Uiso 1.000000 GR
H01d H 0.1865(9) 0.8576(10) -0.0135(4) 0.0314(6) Uiso 1.000000 GR
H01e H 0.2290(13) 0.95874(18) -0.0173(5) 0.0314(6) Uiso 1.000000 GR
H01f H 0.62948(16) 0.72372(16) 0.27284(10) 0.0195(5) Uiso 1.000000 R
H01g H 0.54760(16) 0.78604(16) 0.22039(10) 0.0195(5) Uiso 1.000000 R
H01h H 0.75319(17) 0.85612(17) 0.22706(11) 0.0235(5) Uiso 1.000000 R
H01i H 0.68005(17) 0.90793(17) 0.16887(11) 0.0235(5) Uiso 1.000000 R
H01j H 0.05023(17) 1.09440(16) 0.19646(10) 0.0222(5) Uiso 1.000000 R
H01k H 0.17777(17) 1.09150(16) 0.18361(10) 0.0222(5) Uiso 1.000000 R
H01l H 0.59102(17) 0.89006(16) 0.31460(10) 0.0210(5) Uiso 1.000000 R
H01m H 0.51589(17) 0.95094(16) 0.25834(10) 0.0210(5) Uiso 1.000000 R
H01n H 0.11276(17) 0.74182(16) 0.10624(11) 0.0214(5) Uiso 1.000000 R
H01o H 0.05553(17) 0.76881(16) 0.18110(11) 0.0214(5) Uiso 1.000000 R
H01p H 0.13519(19) 0.46861(18) 0.31540(11) 0.0274(5) Uiso 1.000000 R
H01q H 0.39380(18) 0.45981(16) 0.20982(11) 0.0254(5) Uiso 1.000000 R
H01r H 0.30273(18) 0.39842(16) 0.21898(11) 0.0254(5) Uiso 1.000000 R
H01s H -0.0957(9) 1.0767(4) 0.2875(3) 0.0330(6) Uiso 1.000000 GR
H01t H -0.1613(3) 0.9940(6) 0.3346(8) 0.0330(6) Uiso 1.000000 GR
H01u H -0.0754(7) 1.0253(9) 0.3638(5) 0.0330(6) Uiso 1.000000 GR
H01v H 0.11590(18) 0.54286(17) 0.42010(11) 0.0250(5) Uiso 1.000000 R
H01w H 0.36611(17) 0.84723(17) 0.04816(10) 0.0220(5) Uiso 1.000000 R
H01x H 0.32503(17) 0.74580(17) 0.05149(10) 0.0220(5) Uiso 1.000000 R
H01y H 0.2727(8) 1.0903(12) 0.2709(3) 0.0367(7) Uiso 1.000000 GR
H H 0.2528(6) 1.0928(12) 0.3510(6) 0.0367(7) Uiso 1.000000 GR
Ha H 0.3231(3) 0.98447(19) 0.3220(9) 0.0367(7) Uiso 1.000000 GR
H01z H 0.3215(2) 0.42606(19) 0.09700(12) 0.0322(6) Uiso 1.000000 R
Hb H 0.4102(2) 0.49050(19) 0.08701(12) 0.0322(6) Uiso 1.000000 R
H01 H 0.6142(7) 0.5236(10) 0.1081(4) 0.0358(7) Uiso 1.000000 GR
Hc H 0.67139(19) 0.5613(6) 0.1546(9) 0.0358(7) Uiso 1.000000 GR
Hd H 0.6090(6) 0.4704(4) 0.1873(5) 0.0358(7) Uiso 1.000000 GR
H1 H 0.7637(8) 1.0355(6) 0.1819(7) 0.0372(7) Uiso 1.000000 GR
He H 0.6316(7) 1.0804(2) 0.2017(9) 0.0372(7) Uiso 1.000000 GR
Hf H 0.7029(15) 1.0291(5) 0.2608(2) 0.0372(7) Uiso 1.000000 GR
H2 H 0.0075(3) 0.9162(11) 0.0574(3) 0.0396(7) Uiso 1.000000 GR
Hg H -0.0723(7) 0.8471(3) 0.1054(9) 0.0396(7) Uiso 1.000000 GR
Hh H -0.0523(9) 0.9397(8) 0.1331(6) 0.0396(7) Uiso 1.000000 GR
H02a H 0.5268(11) 1.0180(6) 0.0629(5) 0.0364(7) Uiso 1.000000 GR
H02b H 0.42388(19) 1.1135(5) 0.0895(8) 0.0364(7) Uiso 1.000000 GR
H02c H 0.5223(11) 1.0585(11) 0.1312(3) 0.0364(7) Uiso 1.000000 GR
H02g H 0.4011(2) 0.80440(19) 0.56508(12) 0.0321(6) Uiso 1.000000 R
H02h H 0.4814(2) 0.85242(19) 0.50063(12) 0.0321(6) Uiso 1.000000 R
H02d H 0.5010(13) 0.3081(10) 0.0682(3) 0.0617(10) Uiso 1.000000 GR
H02e H 0.5395(8) 0.3309(6) 0.1300(11) 0.0617(10) Uiso 1.000000 GR
H02f H 0.4501(6) 0.2655(4) 0.1459(9) 0.0617(10) Uiso 1.000000 GR
H02i H 0.9631(2) 0.3221(3) 0.04091(17) 0.0559(9) Uiso 1.000000 R
H02j H 0.8793(2) 0.4073(3) 0.08744(17) 0.0559(9) Uiso 1.000000 R


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
Fe01 P002 2.2980(5) . ?
Fe01 P003 2.2444(5) . ?
Fe01 N00G 1.9603(17) . ?
Fe01 N00K 1.9502(17) . ?
Fe01 C00Q 1.9900(19) . ?
Fe01 C00V 1.9626(19) . ?
P002 C016 1.848(2) . ?
P002 C01J 1.858(2) . ?
P002 C01T 1.835(2) . ?
P003 C00O 1.841(2) . ?
P003 C00Z 1.848(2) . ?
P003 C01H 1.8398(19) . ?
P004 F009 1.6037(13) . ?
P004 F00A 1.5923(13) . ?
P004 F00B 1.6013(13) . ?
P004 F00C 1.6088(13) . ?
P004 F00D 1.6018(14) . ?
P004 F00E 1.5979(14) . ?
Cl1 C021 1.767(2) . ?
Cl C021 1.762(2) . ?
Cl3 C024 1.770(3) . ?
Cl2 C024 1.785(3) . ?
N00F C00N 1.448(3) . ?
N00F C00V 1.368(2) . ?
N00F C01R 1.388(3) . ?
N00G C00M 1.145(3) . ?
N00H C00Q 1.359(3) . ?
N00H C011 1.386(3) . ?
N00H C01D 1.472(2) . ?
N00I C00T 1.467(2) . ?
N00I C00V 1.362(3) . ?
N00I C01M 1.389(3) . ?
N00J C00N 1.446(2) . ?
N00J C00Q 1.368(2) . ?
N00J C00X 1.388(2) . ?
N00K C00Y 1.144(3) . ?
C00L C00S 1.404(3) . ?
C00L C01A 1.396(3) . ?
C00L H00L 0.9300 . ?
C00M C01X 1.456(3) . ?
C00N H00a 0.9700 . ?
C00N H00b 0.9700 . ?
C00O C01U 1.531(3) . ?
C00O H00c 0.9700 . ?
C00O H00d 0.9700 . ?
C00P C01C 1.403(3) . ?
C00P C01F 1.397(3) . ?
C00P B023 1.650(3) . ?
C00R C013 1.387(3) . ?
C00R C015 1.396(3) . ?
C00R H00R 0.9300 . ?
C00S C017 1.412(3) . ?
C00S B023 1.648(3) . ?
C00T C01N 1.523(3) . ?
C00T H00e 0.9700 . ?
C00T H00f 0.9700 . ?
C00U C010 1.409(3) . ?
C00U C015 1.403(3) . ?
C00U B023 1.646(3) . ?
C00W C012 1.402(3) . ?
C00W C014 1.394(3) . ?
C00W H00W 0.9300 . ?
C00X C011 1.338(3) . ?
C00X H00X 0.9300 . ?
C00Y C020 1.461(3) . ?
C00Z C01O 1.526(3) . ?
C00Z H00g 0.9700 . ?
C00Z H00h 0.9700 . ?
C010 C01S 1.391(3) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 C018 1.412(3) . ?
C012 B023 1.648(3) . ?
C013 C01S 1.391(3) . ?
C013 H013 0.9300 . ?
C014 C01V 1.390(3) . ?
C014 H014 0.9300 . ?
C015 H015 0.9300 . ?
C016 C01H 1.541(3) . ?
C016 H01a 0.9700 . ?
C016 H01b 0.9700 . ?
C017 C01Q 1.388(3) . ?
C017 H017 0.9300 . ?
C018 C019 1.388(3) . ?
C018 H018 0.9300 . ?
C019 C01V 1.388(3) . ?
C019 H019 0.9300 . ?
C01A C01G 1.382(3) . ?
C01A H3 0.9300 . ?
C01B C01T 1.532(3) . ?
C01B H01c 0.9600 . ?
C01B H01d 0.9600 . ?
C01B H01e 0.9600 . ?
C01C C01L 1.392(3) . ?
C01C H4 0.9300 . ?
C01D C01I 1.526(3) . ?
C01D H01f 0.9700 . ?
C01D H01g 0.9700 . ?
C01E C01I 1.524(3) . ?
C01E C01Y 1.526(3) . ?
C01E H01h 0.9700 . ?
C01E H01i 0.9700 . ?
C01F C01P 1.400(3) . ?
C01F H5 0.9300 . ?
C01G C01Q 1.396(3) . ?
C01G H6 0.9300 . ?
C01H H01j 0.9700 . ?
C01H H01k 0.9700 . ?
C01I H01l 0.9700 . ?
C01I H01m 0.9700 . ?
C01J C01Z 1.535(3) . ?
C01J H01n 0.9700 . ?
C01J H01o 0.9700 . ?
C01K C01L 1.394(3) . ?
C01K C01P 1.379(3) . ?
C01K H7 0.9300 . ?
C01L H8 0.9300 . ?
C01M C01R 1.337(3) . ?
C01M H01p 0.9300 . ?
C01N C01W 1.520(3) . ?
C01N H01q 0.9700 . ?
C01N H01r 0.9700 . ?
C01O H01s 0.9600 . ?
C01O H01t 0.9600 . ?
C01O H01u 0.9600 . ?
C01P H9 0.9300 . ?
C01Q H10 0.9300 . ?
C01R H01v 0.9300 . ?
C01S H11 0.9300 . ?
C01T H01w 0.9700 . ?
C01T H01x 0.9700 . ?
C01U H01y 0.9600 . ?
C01U H 0.9600 . ?
C01U Ha 0.9600 . ?
C01V H12 0.9300 . ?
C01W C022 1.528(3) . ?
C01W H01z 0.9700 . ?
C01W Hb 0.9700 . ?
C01X H01 0.9600 . ?
C01X Hc 0.9600 . ?
C01X Hd 0.9600 . ?
C01Y H1 0.9600 . ?
C01Y He 0.9600 . ?
C01Y Hf 0.9600 . ?
C01Z H2 0.9600 . ?
C01Z Hg 0.9600 . ?
C01Z Hh 0.9600 . ?
C020 H02a 0.9600 . ?
C020 H02b 0.9600 . ?
C020 H02c 0.9600 . ?
C021 H02g 0.9700 . ?
C021 H02h 0.9700 . ?
C022 H02d 0.9600 . ?
C022 H02e 0.9600 . ?
C022 H02f 0.9600 . ?
C024 H02i 0.9700 . ?
C024 H02j 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
P003 Fe01 P002 81.060(19) . . ?
N00G Fe01 P002 95.84(5) . . ?
N00G Fe01 P003 174.01(5) . . ?
N00K Fe01 P002 84.17(5) . . ?
N00K Fe01 P003 87.20(5) . . ?
N00K Fe01 N00G 87.38(7) . . ?
C00Q Fe01 P002 174.59(6) . . ?
C00Q Fe01 P003 94.59(6) . . ?
C00Q Fe01 N00G 88.20(7) . . ?
C00Q Fe01 N00K 92.45(7) . . ?
C00V Fe01 P002 97.82(6) . . ?
C00V Fe01 P003 96.97(6) . . ?
C00V Fe01 N00G 88.51(7) . . ?
C00V Fe01 N00K 175.61(7) . . ?
C00V Fe01 C00Q 85.85(8) . . ?
C016 P002 Fe01 106.46(7) . . ?
C01J P002 Fe01 121.74(6) . . ?
C01J P002 C016 106.17(9) . . ?
C01T P002 Fe01 114.75(7) . . ?
C01T P002 C016 102.53(10) . . ?
C01T P002 C01J 103.34(9) . . ?
C00O P003 Fe01 123.14(7) . . ?
C00Z P003 Fe01 117.35(7) . . ?
C00Z P003 C00O 103.33(9) . . ?
C01H P003 Fe01 107.14(7) . . ?
C01H P003 C00O 101.04(9) . . ?
C01H P003 C00Z 101.71(9) . . ?
F00A P004 F009 90.65(7) . . ?
F00B P004 F009 179.28(8) . . ?
F00B P004 F00A 90.06(7) . . ?
F00C P004 F009 89.09(7) . . ?
F00C P004 F00A 179.66(8) . . ?
F00C P004 F00B 90.21(8) . . ?
F00D P004 F009 89.94(8) . . ?
F00D P004 F00A 90.31(8) . . ?
F00D P004 F00B 89.91(8) . . ?
F00D P004 F00C 89.48(8) . . ?
F00E P004 F009 89.93(8) . . ?
F00E P004 F00A 90.62(8) . . ?
F00E P004 F00B 90.22(8) . . ?
F00E P004 F00C 89.59(8) . . ?
F00E P004 F00D 179.06(8) . . ?
C00V N00F C00N 123.11(16) . . ?
C01R N00F C00N 124.33(16) . . ?
C01R N00F C00V 112.26(16) . . ?
C00M N00G Fe01 171.30(16) . . ?
C011 N00H C00Q 111.81(16) . . ?
C01D N00H C00Q 128.07(16) . . ?
C01D N00H C011 120.12(16) . . ?
C00V N00I C00T 126.93(16) . . ?
C01M N00I C00T 120.90(17) . . ?
C01M N00I C00V 111.71(17) . . ?
C00Q N00J C00N 123.01(16) . . ?
C00X N00J C00N 124.60(16) . . ?
C00X N00J C00Q 112.36(16) . . ?
C00Y N00K Fe01 175.74(16) . . ?
C01A C00L C00S 123.0(2) . . ?
H00L C00L C00S 118.49(12) . . ?
H00L C00L C01A 118.49(12) . . ?
C01X C00M N00G 177.9(2) . . ?
N00J C00N N00F 109.88(15) . . ?
H00a C00N N00F 109.69(10) . . ?
H00a C00N N00J 109.69(10) . . ?
H00b C00N N00F 109.69(10) . . ?
H00b C00N N00J 109.69(10) . . ?
H00b C00N H00a 108.2 . . ?
C01U C00O P003 115.47(15) . . ?
H00c C00O P003 108.41(6) . . ?
H00c C00O C01U 108.41(11) . . ?
H00d C00O P003 108.41(6) . . ?
H00d C00O C01U 108.41(11) . . ?
H00d C00O H00c 107.5 . . ?
C01F C00P C01C 115.06(19) . . ?
B023 C00P C01C 120.49(18) . . ?
B023 C00P C01F 124.45(18) . . ?
N00H C00Q Fe01 134.03(14) . . ?
N00J C00Q Fe01 123.21(14) . . ?
N00J C00Q N00H 102.69(16) . . ?
C015 C00R C013 120.3(2) . . ?
H00R C00R C013 119.87(12) . . ?
H00R C00R C015 119.87(13) . . ?
C017 C00S C00L 114.36(19) . . ?
B023 C00S C00L 125.67(18) . . ?
B023 C00S C017 119.95(17) . . ?
C01N C00T N00I 111.95(16) . . ?
H00e C00T N00I 109.22(10) . . ?
H00e C00T C01N 109.22(11) . . ?
H00f C00T N00I 109.22(10) . . ?
H00f C00T C01N 109.22(11) . . ?
H00f C00T H00e 107.9 . . ?
C015 C00U C010 115.54(18) . . ?
B023 C00U C010 119.22(17) . . ?
B023 C00U C015 124.99(17) . . ?
N00F C00V Fe01 123.76(14) . . ?
N00I C00V Fe01 133.32(14) . . ?
N00I C00V N00F 102.72(16) . . ?
C014 C00W C012 122.67(19) . . ?
H00W C00W C012 118.66(11) . . ?
H00W C00W C014 118.66(12) . . ?
C011 C00X N00J 105.79(17) . . ?
H00X C00X N00J 127.10(11) . . ?
H00X C00X C011 127.10(12) . . ?
C020 C00Y N00K 178.8(2) . . ?
C01O C00Z P003 116.20(14) . . ?
H00g C00Z P003 108.24(6) . . ?
H00g C00Z C01O 108.24(11) . . ?
H00h C00Z P003 108.24(6) . . ?
H00h C00Z C01O 108.24(11) . . ?
H00h C00Z H00g 107.4 . . ?
C01S C010 C00U 122.6(2) . . ?
H010 C010 C00U 118.70(12) . . ?
H010 C010 C01S 118.70(13) . . ?
C00X C011 N00H 107.33(17) . . ?
H011 C011 N00H 126.33(11) . . ?
H011 C011 C00X 126.33(12) . . ?
C018 C012 C00W 115.14(18) . . ?
B023 C012 C00W 123.36(17) . . ?
B023 C012 C018 121.31(17) . . ?
C01S C013 C00R 119.07(18) . . ?
H013 C013 C00R 120.47(12) . . ?
H013 C013 C01S 120.47(12) . . ?
C01V C014 C00W 120.3(2) . . ?
H014 C014 C00W 119.85(12) . . ?
H014 C014 C01V 119.85(13) . . ?
C00U C015 C00R 122.43(19) . . ?
H015 C015 C00R 118.79(13) . . ?
H015 C015 C00U 118.79(11) . . ?
C01H C016 P002 112.84(13) . . ?
H01a C016 P002 109.02(7) . . ?
H01a C016 C01H 109.02(11) . . ?
H01b C016 P002 109.02(7) . . ?
H01b C016 C01H 109.02(11) . . ?
H01b C016 H01a 107.8 . . ?
C01Q C017 C00S 123.48(19) . . ?
H017 C017 C00S 118.26(12) . . ?
H017 C017 C01Q 118.26(12) . . ?
C019 C018 C012 122.8(2) . . ?
H018 C018 C012 118.59(12) . . ?
H018 C018 C019 118.59(12) . . ?
C01V C019 C018 120.21(19) . . ?
H019 C019 C018 119.89(13) . . ?
H019 C019 C01V 119.89(12) . . ?
C01G C01A C00L 120.60(19) . . ?
H3 C01A C00L 119.70(12) . . ?
H3 C01A C01G 119.70(12) . . ?
H01c C01B C01T 109.5 . . ?
H01d C01B C01T 109.5 . . ?
H01d C01B H01c 109.5 . . ?
H01e C01B C01T 109.5 . . ?
H01e C01B H01c 109.5 . . ?
H01e C01B H01d 109.5 . . ?
C01L C01C C00P 123.0(2) . . ?
H4 C01C C00P 118.49(12) . . ?
H4 C01C C01L 118.49(13) . . ?
C01I C01D N00H 111.28(16) . . ?
H01f C01D N00H 109.38(10) . . ?
H01f C01D C01I 109.38(10) . . ?
H01g C01D N00H 109.38(10) . . ?
H01g C01D C01I 109.38(10) . . ?
H01g C01D H01f 108.0 . . ?
C01Y C01E C01I 111.14(17) . . ?
H01h C01E C01I 109.41(11) . . ?
H01h C01E C01Y 109.41(11) . . ?
H01i C01E C01I 109.41(11) . . ?
H01i C01E C01Y 109.41(11) . . ?
H01i C01E H01h 108.0 . . ?
C01P C01F C00P 122.8(2) . . ?
H5 C01F C00P 118.62(12) . . ?
H5 C01F C01P 118.62(13) . . ?
C01Q C01G C01A 118.5(2) . . ?
H6 C01G C01A 120.74(12) . . ?
H6 C01G C01Q 120.74(13) . . ?
C016 C01H P003 112.04(13) . . ?
H01j C01H P003 109.20(6) . . ?
H01j C01H C016 109.20(11) . . ?
H01k C01H P003 109.20(7) . . ?
H01k C01H C016 109.20(11) . . ?
H01k C01H H01j 107.9 . . ?
C01E C01I C01D 113.01(17) . . ?
H01l C01I C01D 108.98(10) . . ?
H01l C01I C01E 108.98(11) . . ?
H01m C01I C01D 108.98(10) . . ?
H01m C01I C01E 108.98(11) . . ?
H01m C01I H01l 107.8 . . ?
C01Z C01J P002 118.09(15) . . ?
H01n C01J P002 107.79(7) . . ?
H01n C01J C01Z 107.79(12) . . ?
H01o C01J P002 107.79(6) . . ?
H01o C01J C01Z 107.79(12) . . ?
H01o C01J H01n 107.1 . . ?
C01P C01K C01L 118.6(2) . . ?
H7 C01K C01L 120.72(13) . . ?
H7 C01K C01P 120.72(13) . . ?
C01K C01L C01C 120.1(2) . . ?
H8 C01L C01C 119.97(13) . . ?
H8 C01L C01K 119.97(13) . . ?
C01R C01M N00I 107.20(18) . . ?
H01p C01M N00I 126.40(11) . . ?
H01p C01M C01R 126.40(12) . . ?
C01W C01N C00T 111.78(17) . . ?
H01q C01N C00T 109.26(11) . . ?
H01q C01N C01W 109.26(12) . . ?
H01r C01N C00T 109.26(11) . . ?
H01r C01N C01W 109.26(12) . . ?
H01r C01N H01q 107.9 . . ?
H01s C01O C00Z 109.5 . . ?
H01t C01O C00Z 109.5 . . ?
H01t C01O H01s 109.5 . . ?
H01u C01O C00Z 109.5 . . ?
H01u C01O H01s 109.5 . . ?
H01u C01O H01t 109.5 . . ?
C01K C01P C01F 120.5(2) . . ?
H9 C01P C01F 119.76(13) . . ?
H9 C01P C01K 119.76(13) . . ?
C01G C01Q C017 120.0(2) . . ?
H10 C01Q C017 120.00(12) . . ?
H10 C01Q C01G 120.00(13) . . ?
C01M C01R N00F 106.10(18) . . ?
H01v C01R N00F 126.95(11) . . ?
H01v C01R C01M 126.95(12) . . ?
C013 C01S C010 120.1(2) . . ?
H11 C01S C010 119.97(13) . . ?
H11 C01S C013 119.97(12) . . ?
C01B C01T P002 116.21(15) . . ?
H01w C01T P002 108.23(7) . . ?
H01w C01T C01B 108.23(11) . . ?
H01x C01T P002 108.23(7) . . ?
H01x C01T C01B 108.23(11) . . ?
H01x C01T H01w 107.4 . . ?
H01y C01U C00O 109.5 . . ?
H C01U C00O 109.5 . . ?
H C01U H01y 109.5 . . ?
Ha C01U C00O 109.5 . . ?
Ha C01U H01y 109.5 . . ?
Ha C01U H 109.5 . . ?
C019 C01V C014 118.81(19) . . ?
H12 C01V C014 120.60(13) . . ?
H12 C01V C019 120.60(12) . . ?
C022 C01W C01N 112.2(2) . . ?
H01z C01W C01N 109.17(12) . . ?
H01z C01W C022 109.17(14) . . ?
Hb C01W C01N 109.17(12) . . ?
Hb C01W C022 109.17(15) . . ?
Hb C01W H01z 107.9 . . ?
H01 C01X C00M 109.5 . . ?
Hc C01X C00M 109.5 . . ?
Hc C01X H01 109.5 . . ?
Hd C01X C00M 109.5 . . ?
Hd C01X H01 109.5 . . ?
Hd C01X Hc 109.5 . . ?
H1 C01Y C01E 109.5 . . ?
He C01Y C01E 109.5 . . ?
He C01Y H1 109.5 . . ?
Hf C01Y C01E 109.5 . . ?
Hf C01Y H1 109.5 . . ?
Hf C01Y He 109.5 . . ?
H2 C01Z C01J 109.5 . . ?
Hg C01Z C01J 109.5 . . ?
Hg C01Z H2 109.5 . . ?
Hh C01Z C01J 109.5 . . ?
Hh C01Z H2 109.5 . . ?
Hh C01Z Hg 109.5 . . ?
H02a C020 C00Y 109.5 . . ?
H02b C020 C00Y 109.5 . . ?
H02b C020 H02a 109.5 . . ?
H02c C020 C00Y 109.5 . . ?
H02c C020 H02a 109.5 . . ?
H02c C020 H02b 109.5 . . ?
Cl C021 Cl1 111.52(13) . . ?
H02g C021 Cl1 109.32(8) . . ?
H02g C021 Cl 109.32(8) . . ?
H02h C021 Cl1 109.32(8) . . ?
H02h C021 Cl 109.32(8) . . ?
H02h C021 H02g 108.0 . . ?
H02d C022 C01W 109.5 . . ?
H02e C022 C01W 109.5 . . ?
H02e C022 H02d 109.5 . . ?
H02f C022 C01W 109.5 . . ?
H02f C022 H02d 109.5 . . ?
H02f C022 H02e 109.5 . . ?
C00S B023 C00P 112.01(16) . . ?
C00U B023 C00P 110.61(15) . . ?
C00U B023 C00S 106.94(16) . . ?
C012 B023 C00P 106.56(16) . . ?
C012 B023 C00S 113.22(16) . . ?
C012 B023 C00U 107.44(16) . . ?
Cl2 C024 Cl3 110.49(14) . . ?
H02i C024 Cl3 109.55(10) . . ?
H02i C024 Cl2 109.55(10) . . ?
H02j C024 Cl3 109.55(10) . . ?
H02j C024 Cl2 109.55(10) . . ?
H02j C024 H02i 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe01 C00Q N00H C011 -177.89(19) . . . . ?
Fe01 C00Q N00H C01D 1.4(2) . . . . ?
Fe01 C00Q N00J C00N -0.36(19) . . . . ?
Fe01 C00Q N00J C00X 177.90(15) . . . . ?
Fe01 C00V N00F C00N -1.65(19) . . . . ?
Fe01 C00V N00F C01R -175.66(16) . . . . ?
Fe01 C00V N00I C00T 3.5(2) . . . . ?
Fe01 C00V N00I C01M 175.75(19) . . . . ?
P002 C016 C01H P003 -4.75(14) . . . . ?
N00F C00N N00J C00Q 47.39(19) . . . . ?
N00F C00N N00J C00X -130.65(15) . . . . ?
N00F C00V N00I C00T -171.37(13) . . . . ?
N00F C00V N00I C01M 0.83(18) . . . . ?
N00F C01R C01M N00I 1.12(18) . . . . ?
N00H C00Q N00J C00N -177.71(13) . . . . ?
N00H C00Q N00J C00X 0.54(17) . . . . ?
N00H C011 C00X N00J -0.66(17) . . . . ?
N00H C01D C01I C01E 176.38(15) . . . . ?
N00I C00T C01N C01W -173.75(17) . . . . ?
C00L C00S C017 C01Q -1.1(2) . . . . ?
C00L C00S B023 C00P 113.6(2) . . . . ?
C00L C00S B023 C00U -125.1(2) . . . . ?
C00L C00S B023 C012 -6.9(2) . . . . ?
C00L C01A C01G C01Q -1.0(2) . . . . ?
C00P C01C C01L C01K -1.7(2) . . . . ?
C00P C01F C01P C01K -1.8(2) . . . . ?
C00P B023 C00S C017 -68.38(18) . . . . ?
C00P B023 C00U C010 166.80(16) . . . . ?
C00P B023 C00U C015 -19.3(2) . . . . ?
C00P B023 C012 C00W 109.54(16) . . . . ?
C00P B023 C012 C018 -65.20(18) . . . . ?
C00R C013 C01S C010 1.1(2) . . . . ?
C00R C015 C00U C010 2.2(2) . . . . ?
C00R C015 C00U B023 -171.96(18) . . . . ?
C00S C017 C01Q C01G -0.5(2) . . . . ?
C00S B023 C00U C010 44.59(19) . . . . ?
C00S B023 C00U C015 -141.48(15) . . . . ?
C00S B023 C012 C00W -126.89(17) . . . . ?
C00S B023 C012 C018 58.37(19) . . . . ?
C00T C01N C01W C022 178.4(2) . . . . ?
C00U C010 C01S C013 1.1(2) . . . . ?
C00U B023 C012 C00W -9.0(2) . . . . ?
C00U B023 C012 C018 176.22(15) . . . . ?
C00W C012 C018 C019 1.7(2) . . . . ?
C00W C014 C01V C019 0.9(2) . . . . ?
C012 C018 C019 C01V -2.3(2) . . . . ?
C014 C01V C019 C018 0.9(2) . . . . ?
C017 C01Q C01G C01A 1.6(2) . . . . ?
C01C C01L C01K C01P -0.1(2) . . . . ?
C01D C01I C01E C01Y 175.37(17) . . . . ?
C01F C01P C01K C01L 1.8(2) . . . . ?


