# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mp_abs_gaus
_database_code_depnum_ccdc_archive 'CCDC 2041982'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_audit_creation_date             2020-02-13
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6020)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14.75 H23.55 Fe N0.95 P5'
_chemical_formula_sum            'C14.75 H23.55 Fe N0.95 P5'
_chemical_formula_weight         424.89
_chemical_melting_point          ?
_chemical_oxdiff_formula         C15H24FeNP5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.2369(3)
_cell_length_b                   9.0210(2)
_cell_length_c                   16.3159(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.044(3)
_cell_angle_gamma                90
_cell_volume                     1980.78(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10253
_cell_measurement_temperature    123
_cell_measurement_theta_max      32.0890
_cell_measurement_theta_min      3.7750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             879
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 13 3 0.1477
-2 -12 -3 0.1634
-3 11 12 0.1364
1 6 -19 0.1057
2 1 -22 0.1016
3 -11 -13 0.1737
0 -11 12 0.1221
-2 -1 22 0.0951
15 0 10 0.1000
7 10 8 0.1518
13 -7 6 0.1288
-8 4 -15 0.1016
-7 -1 -17 0.1220
20 0 -2 0.0723
-19 -1 2 0.0935
18 2 -15 0.1016
18 0 -15 0.0981
-19 -1 15 0.1218
-18 1 15 0.1193
-7 12 7 0.1317
-10 -1 22 0.1052
-10 3 22 0.1115
10 1 -22 0.0821
4 -12 3 0.1524
7 1 17 0.1059

_exptl_crystal_size_max          0.327
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.175
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.0335 12.5167 3.0695 -0.0131 0.0519 0.9986
-2.2135 -12.4280 -3.0548 -0.0374 0.2188 -0.9751
-2.9079 10.7533 12.2482 -0.3941 -0.1608 0.9049
1.4348 6.3361 -19.3297 0.8477 0.3529 0.3961
2.4674 1.3765 -22.3771 0.9236 0.3833 -0.0078
2.9506 -10.5267 -12.8666 0.4214 0.1722 -0.8903
-0.0280 -10.5158 12.2377 -0.5997 -0.2511 -0.7598
-2.4674 -1.3765 22.3771 -0.9236 -0.3833 0.0078
15.0179 0.0017 9.9872 -0.2493 -1.0061 0.0006
7.0230 10.0064 7.9788 -0.1373 -0.5740 0.7950
13.0050 -7.0027 5.9996 -0.1882 -0.7911 -0.5573
-8.0150 3.9937 -14.9989 0.5592 0.7483 0.2643
-7.0221 -1.0096 -16.9921 0.5926 0.7566 -0.1379
20.0082 -0.0084 -2.0166 0.2734 -0.9880 -0.0734
-19.0088 -0.9923 2.0173 -0.2748 0.9391 -0.0077
17.9961 1.9840 -15.0176 0.7898 -0.5905 0.0258
17.9939 -0.0167 -15.0146 0.7676 -0.5849 -0.1300
-18.9955 -0.9833 15.0169 -0.7884 0.6394 0.0553
-17.9928 1.0170 15.0131 -0.7566 0.5822 0.2078
-6.9830 12.0112 6.9875 -0.2118 0.1674 0.9904
-9.9837 -0.9816 22.0092 -0.9775 0.0127 0.0605
-9.9793 3.0197 22.0032 -0.9332 0.0016 0.3719
9.9837 0.9816 -22.0092 0.9775 -0.0127 -0.0605
3.9917 -12.0033 3.0148 -0.2125 -0.2427 -0.9325
7.0221 1.0096 16.9921 -0.5926 -0.7566 0.1379

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19036
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.255
_diffrn_reflns_theta_min         3.231
_diffrn_ambient_temperature      123.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -97.00   9.00   0.50   20.00    --  -19.91 -38.00-120.00  212
  2  ω    -97.00   9.00   0.50   20.00    --  -19.91 -38.00 -30.00  212
  3  ω     16.00  78.00   0.50   20.00    --   21.47-122.00 -10.00  124
  4  ω    -97.00 -24.00   0.50   20.00    --  -19.91 -38.00  90.00  146
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0096864000
_diffrn_orient_matrix_UB_12      0.0109966000
_diffrn_orient_matrix_UB_13      -0.0395302000
_diffrn_orient_matrix_UB_21      -0.0516996000
_diffrn_orient_matrix_UB_22      -0.0027452000
_diffrn_orient_matrix_UB_23      -0.0229966000
_diffrn_orient_matrix_UB_31      -0.0031523000
_diffrn_orient_matrix_UB_32      0.0778401000
_diffrn_orient_matrix_UB_33      0.0047912000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5702
_reflns_number_total             6439
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         6439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+0.9734P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0883
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: P1A(0.95) N1(0.95) C13(0.95) H13A(0.95) H13B(0.95) C15(0.95)
 C12(0.95) H12A(0.95) H12B(0.95) C11(0.95) H11A(0.95) H11B(0.95) H11C(0.95)
 C14(0.95) H14A(0.95) H14B(0.95) P1B(0.05)
3.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C12(H12A,H12B), C14(H14A,H14B)
3.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.21599(2) 0.43133(2) 0.71997(2) 0.01492(6) Uani 1 1 d . . . . .
P1A P 0.20521(3) 0.64232(4) 0.57039(3) 0.01770(8) Uani 0.95 1 d . . P A 1
P4 P 0.04878(3) 0.49349(4) 0.65226(3) 0.02074(9) Uani 1 1 d . . . . .
P3 P 0.14132(3) 0.65125(4) 0.74243(3) 0.02173(9) Uani 1 1 d . . . . .
P5 P 0.13433(3) 0.43224(4) 0.57150(3) 0.01982(8) Uani 1 1 d . . . . .
P2 P 0.27387(3) 0.66962(4) 0.70770(3) 0.02124(9) Uani 1 1 d . . . . .
C4 C 0.20930(11) 0.30251(16) 0.82210(10) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.19941(11) 0.21014(16) 0.74773(10) 0.0182(3) Uani 1 1 d . . . . .
C1 C 0.35242(11) 0.32746(17) 0.78467(11) 0.0218(3) Uani 1 1 d . . . . .
C2 C 0.28809(11) 0.22654(16) 0.72483(10) 0.0197(3) Uani 1 1 d . . . . .
N1 N 0.50834(12) 0.68798(19) 0.43869(12) 0.0335(4) Uani 0.95 1 d . . P A 1
C5 C 0.30433(11) 0.37423(17) 0.84506(10) 0.0205(3) Uani 1 1 d . . . . .
C8 C 0.11440(12) 0.10865(17) 0.70357(11) 0.0245(3) Uani 1 1 d . . . . .
H8A H 0.054207 0.143675 0.714140 0.037 Uiso 1 1 calc R U . . .
H8B H 0.130080 0.008063 0.726682 0.037 Uiso 1 1 calc R U . . .
H8C H 0.103412 0.107942 0.641069 0.037 Uiso 1 1 calc R U . . .
C9 C 0.13519(13) 0.31822(18) 0.86928(11) 0.0257(3) Uani 1 1 d . . . . .
H9A H 0.138728 0.418774 0.892832 0.039 Uiso 1 1 calc R U . . .
H9B H 0.150304 0.246221 0.916805 0.039 Uiso 1 1 calc R U . . .
H9C H 0.068170 0.299898 0.828998 0.039 Uiso 1 1 calc R U . . .
C13 C 0.26729(12) 0.58475(19) 0.42698(11) 0.0223(3) Uani 0.95 1 d . . P A 1
H13A H 0.241003 0.679573 0.397978 0.027 Uiso 0.95 1 calc R U P A 1
H13B H 0.211788 0.512766 0.412483 0.027 Uiso 0.95 1 calc R U P A 1
C15 C 0.43763(12) 0.61811(18) 0.41744(11) 0.0228(3) Uani 0.95 1 d . . P A 1
C7 C 0.31077(14) 0.14284(19) 0.65388(12) 0.0289(3) Uani 1 1 d . . . . .
H7A H 0.250157 0.133770 0.603710 0.043 Uiso 1 1 calc R U . . .
H7B H 0.335540 0.043799 0.674777 0.043 Uiso 1 1 calc R U . . .
H7C H 0.361408 0.196371 0.636874 0.043 Uiso 1 1 calc R U . . .
C12 C 0.30472(12) 0.6091(2) 0.52467(11) 0.0220(3) Uani 0.95 1 d . . P A 1
H12A H 0.350467 0.695062 0.538012 0.026 Uiso 0.95 1 calc R U P A 1
H12B H 0.343035 0.520873 0.552977 0.026 Uiso 0.95 1 calc R U P A 1
C10 C 0.34776(14) 0.4754(2) 0.92167(11) 0.0295(4) Uani 1 1 d . . . . .
H10A H 0.391940 0.547561 0.908000 0.044 Uiso 1 1 calc R U . . .
H10B H 0.385576 0.416632 0.972163 0.044 Uiso 1 1 calc R U . . .
H10C H 0.293985 0.527868 0.934646 0.044 Uiso 1 1 calc R U . . .
C11 C 0.13156(13) 0.79523(19) 0.50912(12) 0.0262(3) Uani 0.95 1 d . . P A 1
H11A H 0.104408 0.767700 0.447772 0.039 Uiso 0.95 1 calc R U P A 1
H11B H 0.173724 0.883155 0.515224 0.039 Uiso 0.95 1 calc R U P A 1
H11C H 0.076925 0.817089 0.531385 0.039 Uiso 0.95 1 calc R U P A 1
C14 C 0.34754(13) 0.52740(19) 0.39157(12) 0.0238(3) Uani 0.95 1 d . . P A 1
H14A H 0.365154 0.424718 0.412324 0.029 Uiso 0.95 1 calc R U P A 1
H14B H 0.320274 0.524482 0.327471 0.029 Uiso 0.95 1 calc R U P A 1
C6 C 0.45558(12) 0.3702(2) 0.78792(14) 0.0353(4) Uani 1 1 d . . . . .
H6A H 0.459891 0.368265 0.729197 0.053 Uiso 1 1 calc R U . . .
H6B H 0.503521 0.299860 0.824656 0.053 Uiso 1 1 calc R U . . .
H6C H 0.470614 0.470231 0.812025 0.053 Uiso 1 1 calc R U . . .
P1B P 0.2358(7) 0.5399(10) 0.6025(6) 0.0280(18) Uani 0.05 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P4 2.3422(4) . ?
Fe1 P3 2.3355(4) . ?
Fe1 P5 2.3199(5) . ?
Fe1 P2 2.3340(4) . ?
Fe1 C4 2.0591(14) . ?
Fe1 C3 2.0765(14) . ?
Fe1 C1 2.1040(14) . ?
Fe1 C2 2.1023(14) . ?
Fe1 C5 2.0827(15) . ?
Fe1 P1B 2.251(9) . ?
P1A P5 2.1499(5) . ?
P1A P2 2.1462(6) . ?
P1A C12 1.8284(16) . ?
P1A C11 1.8214(17) . ?
P4 P3 2.1589(6) . ?
P4 P5 2.1384(6) . ?
P3 P2 2.1465(6) . ?
P5 P1B 1.676(10) . ?
P2 P1B 2.001(10) . ?
C4 C3 1.441(2) . ?
C4 C5 1.435(2) . ?
C4 C9 1.502(2) . ?
C3 C2 1.436(2) . ?
C3 C8 1.501(2) . ?
C1 C2 1.427(2) . ?
C1 C5 1.435(2) . ?
C1 C6 1.503(2) . ?
C2 C7 1.503(2) . ?
N1 C15 1.142(2) . ?
C5 C10 1.508(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.523(2) . ?
C13 C14 1.529(2) . ?
C15 C14 1.463(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 Fe1 P4 54.971(15) . . ?
P5 Fe1 P4 54.601(15) . . ?
P5 Fe1 P3 93.565(16) . . ?
P5 Fe1 P2 88.732(15) . . ?
P2 Fe1 P4 94.128(16) . . ?
P2 Fe1 P3 54.733(15) . . ?
C4 Fe1 P4 102.04(4) . . ?
C4 Fe1 P3 102.05(4) . . ?
C4 Fe1 P5 135.01(4) . . ?
C4 Fe1 P2 134.43(4) . . ?
C4 Fe1 C3 40.77(6) . . ?
C4 Fe1 C1 67.76(6) . . ?
C4 Fe1 C2 67.94(6) . . ?
C4 Fe1 C5 40.53(6) . . ?
C4 Fe1 P1B 170.6(2) . . ?
C3 Fe1 P4 99.36(4) . . ?
C3 Fe1 P3 133.79(4) . . ?
C3 Fe1 P5 100.21(4) . . ?
C3 Fe1 P2 166.44(4) . . ?
C3 Fe1 C1 67.33(6) . . ?
C3 Fe1 C2 40.20(5) . . ?
C3 Fe1 C5 67.90(6) . . ?
C3 Fe1 P1B 131.2(2) . . ?
C1 Fe1 P4 166.67(4) . . ?
C1 Fe1 P3 133.83(5) . . ?
C1 Fe1 P5 126.27(5) . . ?
C1 Fe1 P2 99.17(4) . . ?
C1 Fe1 P1B 105.6(2) . . ?
C2 Fe1 P4 129.55(4) . . ?
C2 Fe1 P3 169.16(4) . . ?
C2 Fe1 P5 96.58(5) . . ?
C2 Fe1 P2 129.12(4) . . ?
C2 Fe1 C1 39.67(6) . . ?
C2 Fe1 P1B 102.7(2) . . ?
C5 Fe1 P4 135.83(5) . . ?
C5 Fe1 P3 102.51(5) . . ?
C5 Fe1 P5 163.90(5) . . ?
C5 Fe1 P2 101.22(4) . . ?
C5 Fe1 C1 40.07(6) . . ?
C5 Fe1 C2 67.32(6) . . ?
C5 Fe1 P1B 137.6(3) . . ?
P1B Fe1 P4 83.4(2) . . ?
P1B Fe1 P3 87.4(2) . . ?
P1B Fe1 P5 43.0(3) . . ?
P1B Fe1 P2 51.7(3) . . ?
P2 P1A P5 98.48(2) . . ?
C12 P1A P5 106.70(6) . . ?
C12 P1A P2 107.16(6) . . ?
C11 P1A P5 118.98(6) . . ?
C11 P1A P2 118.07(6) . . ?
C11 P1A C12 106.50(8) . . ?
P3 P4 Fe1 62.358(16) . . ?
P5 P4 Fe1 62.169(16) . . ?
P5 P4 P3 104.28(2) . . ?
P4 P3 Fe1 62.672(16) . . ?
P2 P3 Fe1 62.596(16) . . ?
P2 P3 P4 105.34(2) . . ?
P1A P5 Fe1 86.285(18) . . ?
P4 P5 Fe1 63.231(16) . . ?
P4 P5 P1A 98.09(2) . . ?
P1B P5 Fe1 66.3(3) . . ?
P1B P5 P4 105.8(3) . . ?
P1A P2 Fe1 86.016(18) . . ?
P1A P2 P3 97.27(2) . . ?
P3 P2 Fe1 62.671(15) . . ?
P1B P2 Fe1 62.0(2) . . ?
P1B P2 P3 99.6(3) . . ?
C3 C4 Fe1 70.27(8) . . ?
C3 C4 C9 126.47(13) . . ?
C5 C4 Fe1 70.62(8) . . ?
C5 C4 C3 107.79(13) . . ?
C5 C4 C9 125.72(14) . . ?
C9 C4 Fe1 125.96(11) . . ?
C4 C3 Fe1 68.97(8) . . ?
C4 C3 C8 126.80(13) . . ?
C2 C3 Fe1 70.87(8) . . ?
C2 C3 C4 107.87(13) . . ?
C2 C3 C8 125.27(14) . . ?
C8 C3 Fe1 127.78(11) . . ?
C2 C1 Fe1 70.10(8) . . ?
C2 C1 C5 108.29(13) . . ?
C2 C1 C6 126.11(16) . . ?
C5 C1 Fe1 69.16(8) . . ?
C5 C1 C6 125.48(16) . . ?
C6 C1 Fe1 129.44(12) . . ?
C3 C2 Fe1 68.93(8) . . ?
C3 C2 C7 125.22(14) . . ?
C1 C2 Fe1 70.23(8) . . ?
C1 C2 C3 108.06(13) . . ?
C1 C2 C7 126.59(14) . . ?
C7 C2 Fe1 129.60(11) . . ?
C4 C5 Fe1 68.85(8) . . ?
C4 C5 C10 125.88(15) . . ?
C1 C5 Fe1 70.76(9) . . ?
C1 C5 C4 107.98(13) . . ?
C1 C5 C10 126.08(14) . . ?
C10 C5 Fe1 128.01(11) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
H13A C13 H13B 107.7 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C12 C13 C14 113.27(14) . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
N1 C15 C14 179.1(2) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1A C12 H12A 108.9 . . ?
P1A C12 H12B 108.9 . . ?
C13 C12 P1A 113.43(11) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1A C11 H11A 109.5 . . ?
P1A C11 H11B 109.5 . . ?
P1A C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 C13 113.24(14) . . ?
C15 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P5 P1B Fe1 70.7(3) . . ?
P5 P1B P2 124.3(5) . . ?
P2 P1B Fe1 66.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P5 P1B P2 -41.1(4) . . . . ?
Fe1 C4 C3 C2 60.46(10) . . . . ?
Fe1 C4 C3 C8 -122.15(15) . . . . ?
Fe1 C4 C5 C1 -60.20(10) . . . . ?
Fe1 C4 C5 C10 122.35(15) . . . . ?
Fe1 C3 C2 C1 59.54(10) . . . . ?
Fe1 C3 C2 C7 -124.34(15) . . . . ?
Fe1 C1 C2 C3 -58.74(10) . . . . ?
Fe1 C1 C2 C7 125.22(15) . . . . ?
Fe1 C1 C5 C4 59.00(10) . . . . ?
Fe1 C1 C5 C10 -123.55(16) . . . . ?
P4 P5 P1B Fe1 50.5(2) . . . . ?
P4 P5 P1B P2 9.5(6) . . . . ?
P5 P1A C12 C13 74.31(13) . . . . ?
P2 P1A C12 C13 179.02(11) . . . . ?
C4 C3 C2 Fe1 -59.27(10) . . . . ?
C4 C3 C2 C1 0.28(16) . . . . ?
C4 C3 C2 C7 176.39(14) . . . . ?
C3 C4 C5 Fe1 60.74(10) . . . . ?
C3 C4 C5 C1 0.54(16) . . . . ?
C3 C4 C5 C10 -176.91(14) . . . . ?
C2 C1 C5 Fe1 -59.38(10) . . . . ?
C2 C1 C5 C4 -0.38(17) . . . . ?
C2 C1 C5 C10 177.07(14) . . . . ?
C5 C4 C3 Fe1 -60.97(10) . . . . ?
C5 C4 C3 C2 -0.51(16) . . . . ?
C5 C4 C3 C8 176.89(14) . . . . ?
C5 C1 C2 Fe1 58.80(10) . . . . ?
C5 C1 C2 C3 0.06(16) . . . . ?
C5 C1 C2 C7 -175.99(14) . . . . ?
C8 C3 C2 Fe1 123.29(15) . . . . ?
C8 C3 C2 C1 -177.17(14) . . . . ?
C8 C3 C2 C7 -1.1(2) . . . . ?
C9 C4 C3 Fe1 120.71(15) . . . . ?
C9 C4 C3 C2 -178.83(14) . . . . ?
C9 C4 C3 C8 -1.4(2) . . . . ?
C9 C4 C5 Fe1 -120.92(15) . . . . ?
C9 C4 C5 C1 178.88(14) . . . . ?
C9 C4 C5 C10 1.4(2) . . . . ?
C12 C13 C14 C15 -52.6(2) . . . . ?
C11 P1A C12 C13 -53.74(14) . . . . ?
C14 C13 C12 P1A -168.70(12) . . . . ?
C6 C1 C2 Fe1 -124.90(16) . . . . ?
C6 C1 C2 C3 176.37(15) . . . . ?
C6 C1 C2 C7 0.3(3) . . . . ?
C6 C1 C5 Fe1 124.29(16) . . . . ?
C6 C1 C5 C4 -176.71(15) . . . . ?
C6 C1 C5 C10 0.7(3) . . . . ?

_olex2_diffrn_ambient_temperature_device 123
_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 1.098
_oxdiff_exptl_absorpt_empirical_full_min 0.902
####################################################################### 
# 
# 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_resp5_tbu_dibr_mp_abs_ana
_database_code_depnum_ccdc_archive 'CCDC 2041983'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_audit_creation_date             2020-02-19
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6020)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C8.5 H15 Br0.5 Fe0.5 P2.5)'
_chemical_formula_sum            'C17 H30 Br Fe P5'
_chemical_formula_weight         525.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         C17H30BrFeP5
_chemical_oxdiff_usercomment     'green needle'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.2089(5)
_cell_length_b                   11.4407(4)
_cell_length_c                   18.1308(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.764(4)
_cell_angle_gamma                90
_cell_volume                     2237.60(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5064
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      31.5100
_cell_measurement_theta_min      3.8660
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.516
_exptl_absorpt_coefficient_mu    2.816
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.54a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1072
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -1 -21 0.0329
5 9 -21 0.1102
6 -2 -25 0.0331
-6 0 25 0.0246
5 -8 17 0.0742
-4 13 16 0.1292
9 13 -1 0.1167
14 -1 -17 0.0346
5 2 21 0.0348
-13 -7 16 0.0493
-5 -10 19 0.0548
2 -16 -5 0.1016
-12 -2 21 0.0214
-14 4 17 0.0549
-16 1 5 0.0362

_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.068
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.4647 -1.4285 -20.5933 -0.0253 -0.9956 0.0907
5.0104 9.0112 -21.0018 0.5719 -0.6197 -0.5340
5.8004 -1.7996 -25.2685 0.6437 -0.7523 0.1403
-5.7968 0.4763 25.4240 -0.6489 0.7586 -0.0584
4.9848 -8.0082 17.0313 0.0227 0.8422 0.4953
-4.0226 12.9999 16.0241 -0.3967 0.4624 -0.8244
8.9840 13.0070 -0.9556 0.5305 0.2985 -0.7865
14.0066 -0.9931 -16.9775 0.9786 -0.1262 0.1020
5.4127 2.1048 20.5240 0.0251 0.9908 -0.1327
-13.0004 -7.0098 15.9700 -0.9312 0.1264 0.3966
-5.0077 -10.0110 18.9978 -0.5477 0.5430 0.5972
2.0154 -16.0049 -5.0190 0.1347 -0.1147 0.9991
-12.0100 -2.0092 20.9863 -0.9316 0.3555 0.0856
-14.0089 3.9944 16.9810 -0.9711 0.1258 -0.2879
-15.7527 0.7465 5.4432 -0.9204 -0.3822 -0.0827

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13109
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.281
_diffrn_reflns_theta_min         3.499
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -92.00  -2.00   0.25   50.00    --  -19.91 -38.00-180.00  360
  2  ω    -83.00 -57.00   0.25   50.00    --  -19.91 133.00 143.00  104
  3  ω    -90.00  -3.00   0.25   50.00    --  -19.91 -38.00  90.00  348
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0539627000
_diffrn_orient_matrix_UB_12      0.0025364000
_diffrn_orient_matrix_UB_13      -0.0132671000
_diffrn_orient_matrix_UB_21      0.0375221000
_diffrn_orient_matrix_UB_22      -0.0001476000
_diffrn_orient_matrix_UB_23      0.0383969000
_diffrn_orient_matrix_UB_31      0.0020869000
_diffrn_orient_matrix_UB_32      -0.0619551000
_diffrn_orient_matrix_UB_33      -0.0006606000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6052
_reflns_number_total             7434
_reflns_odcompleteness_completeness 98.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         7434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0349
_refine_ls_restrained_S_all      1.064
_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)+(0.0355P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0807
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H6A(0.5) H6B(0.5) H6C(0.5) H10A(0.5) H10B(0.5) H21A(0.5) H21B(0.5)
 H21C(0.5) H18A(0.5) H18C(0.5) H12A(0.5) H12B(0.5) H11A(0.5) H11B(0.5)
 H22A(0.5) H22B(0.5) H24A(0.5) H24B(0.5) H23A(0.5) H23B(0.5) H9A(0.5) H9C(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C11(H11A,H11B), C22(H22A,H22B), C24(H24A,
 H24B), C23(H23A,H23B)
3.b Me refined with everything fixed:
 C18(H18A,H18B,H18C), C9(H9A,H9B,H9C)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C21(H21A,H21B,H21C),
 C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C8(H8A,H8B,H8C)
;
_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
Br1 Br 0.62860(3) 0.750000 0.55866(2) 0.02576(7) Uani 1 2 d S T P . .
Br2 Br 0.36094(3) 0.750000 0.19142(2) 0.02865(8) Uani 1 2 d S T P . .
Fe2 Fe 0.15448(3) 0.750000 0.45994(2) 0.01514(8) Uani 1 2 d S T P . .
Fe1 Fe 0.73337(3) 0.750000 0.89633(2) 0.01423(8) Uani 1 2 d S T P . .
P4 P -0.05766(7) 0.750000 0.30927(4) 0.01802(14) Uani 1 2 d S T P . .
P1 P 0.98062(7) 0.750000 0.85066(4) 0.01849(14) Uani 1 2 d S T P . .
P6 P -0.01474(5) 0.65571(4) 0.48319(3) 0.01833(10) Uani 1 1 d . . . . .
P2 P 0.87385(5) 0.60815(4) 0.87877(3) 0.02062(11) Uani 1 1 d . . . . .
P5 P 0.03214(5) 0.60688(4) 0.38012(3) 0.01902(11) Uani 1 1 d . . . . .
P3 P 0.88033(5) 0.65563(5) 0.99430(3) 0.02382(12) Uani 1 1 d . . . . .
C14 C 0.29615(18) 0.64912(15) 0.52796(11) 0.0184(4) Uani 1 1 d . . . . .
C3 C 0.5826(2) 0.750000 0.94087(15) 0.0174(5) Uani 1 2 d S T P . .
C15 C 0.2739(2) 0.750000 0.56890(15) 0.0170(5) Uani 1 2 d S T P . .
C2 C 0.57820(17) 0.64879(15) 0.89358(11) 0.0169(4) Uani 1 1 d . . . . .
C1 C 0.56914(17) 0.68741(15) 0.81700(11) 0.0173(4) Uani 1 1 d . . . . .
C13 C 0.33288(18) 0.68759(16) 0.46227(11) 0.0197(4) Uani 1 1 d . . . . .
C6 C 0.5845(3) 0.750000 1.02387(16) 0.0226(6) Uani 1 2 d S T P . .
H6A H 0.641228 0.810838 1.050971 0.034 Uiso 0.5 1 calc R U P A -1
H6B H 0.612614 0.673584 1.046392 0.034 Uiso 0.5 1 calc R U P A -1
H6C H 0.500868 0.765578 1.028513 0.034 Uiso 0.5 1 calc R U P A -1
C4 C 0.5507(2) 0.60744(17) 0.74900(11) 0.0232(4) Uani 1 1 d . . . . .
H4A H 0.469052 0.570316 0.738673 0.035 Uiso 1 1 calc R U . . .
H4B H 0.615249 0.547141 0.759916 0.035 Uiso 1 1 calc R U . . .
H4C H 0.555874 0.652748 0.704094 0.035 Uiso 1 1 calc R U . . .
C19 C -0.2308(3) 0.750000 0.27098(16) 0.0206(6) Uani 1 2 d S T P . .
C10 C 0.9524(3) 0.750000 0.74595(16) 0.0270(6) Uani 1 2 d S T P . .
H10A H 0.992548 0.819817 0.731011 0.032 Uiso 0.5 1 calc R U P . .
H10B H 0.992548 0.680183 0.731011 0.032 Uiso 0.5 1 calc R U P . .
C5 C 0.5756(2) 0.52380(16) 0.91780(12) 0.0241(4) Uani 1 1 d . . . . .
H5A H 0.620446 0.475352 0.889632 0.036 Uiso 1 1 calc R U . . .
H5B H 0.489441 0.497145 0.906697 0.036 Uiso 1 1 calc R U . . .
H5C H 0.615183 0.517159 0.972921 0.036 Uiso 1 1 calc R U . . .
C21 C -0.2916(3) 0.750000 0.33690(17) 0.0257(6) Uani 1 2 d S T P . .
H21A H -0.256197 0.813004 0.372804 0.038 Uiso 0.5 1 calc R U P B -1
H21B H -0.276529 0.674742 0.363642 0.038 Uiso 0.5 1 calc R U P B -1
H21C H -0.381069 0.762254 0.316538 0.038 Uiso 0.5 1 calc R U P B -1
C7 C 1.1535(3) 0.750000 0.88763(17) 0.0246(6) Uani 1 2 d S T P . .
C18 C 0.2382(3) 0.750000 0.64279(16) 0.0233(6) Uani 1 2 d S T P . .
H18A H 0.189062 0.819928 0.645397 0.035 Uiso 0.5 1 calc . U P C -1
H18B H 0.313258 0.750024 0.685878 0.035 Uiso 0.5 1 calc . U P D -1
H18C H 0.189104 0.680048 0.645411 0.035 Uiso 0.5 1 calc . U P E -1
C17 C 0.2919(2) 0.52511(15) 0.55422(12) 0.0248(4) Uani 1 1 d . . . . .
H17A H 0.225948 0.516998 0.579943 0.037 Uiso 1 1 calc R U . . .
H17B H 0.371729 0.504712 0.590017 0.037 Uiso 1 1 calc R U . . .
H17C H 0.275340 0.472683 0.509847 0.037 Uiso 1 1 calc R U . . .
C12 C 0.8030(3) 0.750000 0.61605(16) 0.0277(6) Uani 1 2 d S T P . .
H12A H 0.844232 0.679954 0.602291 0.033 Uiso 0.5 1 calc R U P . .
H12B H 0.844232 0.820046 0.602291 0.033 Uiso 0.5 1 calc R U P . .
C16 C 0.3728(2) 0.60872(18) 0.40712(13) 0.0290(5) Uani 1 1 d . . . . .
H16A H 0.373224 0.652717 0.360826 0.043 Uiso 1 1 calc R U . . .
H16B H 0.314840 0.543040 0.393382 0.043 Uiso 1 1 calc R U . . .
H16C H 0.456263 0.578945 0.431191 0.043 Uiso 1 1 calc R U . . .
C11 C 0.8164(3) 0.750000 0.70134(16) 0.0259(6) Uani 1 2 d S T P . .
H11A H 0.775234 0.679950 0.715115 0.031 Uiso 0.5 1 calc R U P . .
H11B H 0.775235 0.820050 0.715115 0.031 Uiso 0.5 1 calc R U P . .
C22 C -0.0008(3) 0.750000 0.22317(16) 0.0264(6) Uani 1 2 d S T P . .
H22A H -0.033682 0.680133 0.192047 0.032 Uiso 0.5 1 calc R U P . .
H22B H -0.033681 0.819867 0.192047 0.032 Uiso 0.5 1 calc R U P . .
C24 C 0.1796(3) 0.750000 0.16739(17) 0.0275(6) Uani 1 2 d S T P . .
H24A H 0.146213 0.820076 0.136660 0.033 Uiso 0.5 1 calc R U P . .
H24B H 0.146213 0.679924 0.136660 0.033 Uiso 0.5 1 calc R U P . .
C23 C 0.1394(3) 0.750000 0.24055(17) 0.0295(7) Uani 1 2 d S T P . .
H23A H 0.173189 0.820028 0.271224 0.035 Uiso 0.5 1 calc R U P . .
H23B H 0.173188 0.679972 0.271224 0.035 Uiso 0.5 1 calc R U P . .
C20 C -0.2700(2) 0.63906(18) 0.22290(13) 0.0302(5) Uani 1 1 d . . . . .
H20A H -0.234814 0.640341 0.178968 0.045 Uiso 1 1 calc R U . . .
H20B H -0.360588 0.635876 0.204568 0.045 Uiso 1 1 calc R U . . .
H20C H -0.239445 0.570113 0.254476 0.045 Uiso 1 1 calc R U . . .
C9 C 1.1893(3) 0.750000 0.97556(19) 0.0367(8) Uani 1 2 d S T P . .
H9A H 1.155541 0.819946 0.993737 0.055 Uiso 0.5 1 calc . U P F -1
H9B H 1.279865 0.749989 0.995363 0.055 Uiso 0.5 1 calc . U P G -1
H9C H 1.155521 0.680065 0.993736 0.055 Uiso 0.5 1 calc . U P H -1
C8 C 1.2052(2) 0.8606(2) 0.85916(15) 0.0374(6) Uani 1 1 d . . . . .
H8A H 1.184484 0.859466 0.803059 0.056 Uiso 1 1 calc R U . . .
H8B H 1.295442 0.862778 0.880246 0.056 Uiso 1 1 calc R U . . .
H8C H 1.168518 0.929933 0.876031 0.056 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
Br1 C12 1.950(3) . ?
Br2 C24 1.959(3) . ?
Fe2 P6 2.3181(6) . ?
Fe2 P6 2.3182(6) 4_575 ?
Fe2 P5 2.3617(6) 4_575 ?
Fe2 P5 2.3617(6) . ?
Fe2 C14 2.0762(19) . ?
Fe2 C14 2.0762(19) 4_575 ?
Fe2 C15 2.063(3) . ?
Fe2 C13 2.1128(19) 4_575 ?
Fe2 C13 2.1128(19) . ?
Fe1 P2 2.3425(6) 4_575 ?
Fe1 P2 2.3425(6) . ?
Fe1 P3 2.3334(6) . ?
Fe1 P3 2.3334(6) 4_575 ?
Fe1 C3 2.061(3) . ?
Fe1 C2 2.0786(18) 4_575 ?
Fe1 C2 2.0787(18) . ?
Fe1 C1 2.1288(19) 4_575 ?
Fe1 C1 2.1288(19) . ?
P4 P5 2.1545(7) 4_575 ?
P4 P5 2.1545(7) . ?
P4 C19 1.875(3) . ?
P4 C22 1.839(3) . ?
P1 P2 2.1580(7) 4_575 ?
P1 P2 2.1580(7) . ?
P1 C10 1.838(3) . ?
P1 C7 1.871(3) . ?
P6 P6 2.1576(9) 4_575 ?
P6 P5 2.1479(7) . ?
P2 P3 2.1461(8) . ?
P3 P3 2.1594(11) 4_575 ?
C14 C15 1.430(2) . ?
C14 C13 1.431(3) . ?
C14 C17 1.501(2) . ?
C3 C2 1.434(2) 4_575 ?
C3 C2 1.434(2) . ?
C3 C6 1.499(4) . ?
C15 C18 1.498(4) . ?
C2 C1 1.434(3) . ?
C2 C5 1.499(2) . ?
C1 C1 1.432(3) 4_575 ?
C1 C4 1.504(3) . ?
C13 C13 1.428(4) 4_575 ?
C13 C16 1.502(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C19 C21 1.528(4) . ?
C19 C20 1.535(2) . ?
C19 C20 1.535(2) 4_575 ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.519(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C7 C9 1.535(4) . ?
C7 C8 1.538(3) 4_575 ?
C7 C8 1.538(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.513(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.517(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.512(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P6 Fe2 P6 55.47(3) . 4_575 ?
P6 Fe2 P5 93.81(2) 4_575 . ?
P6 Fe2 P5 54.633(19) 4_575 4_575 ?
P6 Fe2 P5 54.632(19) . . ?
P6 Fe2 P5 93.81(2) . 4_575 ?
P5 Fe2 P5 87.79(3) 4_575 . ?
C14 Fe2 P6 99.49(5) . . ?
C14 Fe2 P6 133.01(6) . 4_575 ?
C14 Fe2 P6 133.01(6) 4_575 . ?
C14 Fe2 P6 99.48(5) 4_575 4_575 ?
C14 Fe2 P5 166.53(6) . 4_575 ?
C14 Fe2 P5 166.53(6) 4_575 . ?
C14 Fe2 P5 101.63(5) 4_575 4_575 ?
C14 Fe2 P5 101.63(5) . . ?
C14 Fe2 C14 67.55(10) 4_575 . ?
C14 Fe2 C13 39.94(7) . . ?
C14 Fe2 C13 66.98(7) 4_575 . ?
C14 Fe2 C13 66.98(7) . 4_575 ?
C14 Fe2 C13 39.94(7) 4_575 4_575 ?
C15 Fe2 P6 100.13(7) . 4_575 ?
C15 Fe2 P6 100.13(7) . . ?
C15 Fe2 P5 134.77(2) . 4_575 ?
C15 Fe2 P5 134.77(2) . . ?
C15 Fe2 C14 40.42(6) . 4_575 ?
C15 Fe2 C14 40.43(6) . . ?
C15 Fe2 C13 67.46(9) . . ?
C15 Fe2 C13 67.45(9) . 4_575 ?
C13 Fe2 P6 166.00(6) 4_575 . ?
C13 Fe2 P6 130.98(5) 4_575 4_575 ?
C13 Fe2 P6 130.98(5) . . ?
C13 Fe2 P6 166.00(6) . 4_575 ?
C13 Fe2 P5 99.61(5) . . ?
C13 Fe2 P5 129.45(6) . 4_575 ?
C13 Fe2 P5 129.45(6) 4_575 . ?
C13 Fe2 P5 99.61(5) 4_575 4_575 ?
C13 Fe2 C13 39.50(10) 4_575 . ?
P2 Fe1 P2 87.70(3) . 4_575 ?
P3 Fe1 P2 54.64(2) . . ?
P3 Fe1 P2 93.58(2) . 4_575 ?
P3 Fe1 P2 54.64(2) 4_575 4_575 ?
P3 Fe1 P2 93.58(2) 4_575 . ?
P3 Fe1 P3 55.12(3) . 4_575 ?
C3 Fe1 P2 134.92(2) . 4_575 ?
C3 Fe1 P2 134.92(2) . . ?
C3 Fe1 P3 100.72(7) . . ?
C3 Fe1 P3 100.72(7) . 4_575 ?
C3 Fe1 C2 40.52(6) . . ?
C3 Fe1 C2 40.52(6) . 4_575 ?
C3 Fe1 C1 67.31(9) . 4_575 ?
C3 Fe1 C1 67.32(9) . . ?
C2 Fe1 P2 101.52(5) . . ?
C2 Fe1 P2 166.31(5) . 4_575 ?
C2 Fe1 P2 166.32(5) 4_575 . ?
C2 Fe1 P2 101.52(5) 4_575 4_575 ?
C2 Fe1 P3 133.56(5) . 4_575 ?
C2 Fe1 P3 100.00(5) 4_575 4_575 ?
C2 Fe1 P3 100.00(5) . . ?
C2 Fe1 P3 133.56(5) 4_575 . ?
C2 Fe1 C2 67.70(10) 4_575 . ?
C2 Fe1 C1 39.84(7) 4_575 4_575 ?
C2 Fe1 C1 66.85(7) 4_575 . ?
C2 Fe1 C1 39.84(7) . . ?
C2 Fe1 C1 66.85(7) . 4_575 ?
C1 Fe1 P2 99.49(5) . . ?
C1 Fe1 P2 129.12(5) . 4_575 ?
C1 Fe1 P2 129.12(5) 4_575 . ?
C1 Fe1 P2 99.49(5) 4_575 4_575 ?
C1 Fe1 P3 131.36(5) . . ?
C1 Fe1 P3 166.43(5) 4_575 . ?
C1 Fe1 P3 166.43(5) . 4_575 ?
C1 Fe1 P3 131.36(5) 4_575 4_575 ?
C1 Fe1 C1 39.31(9) . 4_575 ?
P5 P4 P5 98.93(4) . 4_575 ?
C19 P4 P5 119.31(5) . 4_575 ?
C19 P4 P5 119.31(5) . . ?
C22 P4 P5 107.01(6) . . ?
C22 P4 P5 107.01(6) . 4_575 ?
C22 P4 C19 104.37(13) . . ?
P2 P1 P2 97.53(4) . 4_575 ?
C10 P1 P2 107.04(6) . 4_575 ?
C10 P1 P2 107.04(7) . . ?
C10 P1 C7 103.94(14) . . ?
C7 P1 P2 120.16(5) . . ?
C7 P1 P2 120.16(5) . 4_575 ?
P6 P6 Fe2 62.267(13) 4_575 . ?
P5 P6 Fe2 63.72(2) . . ?
P5 P6 P6 105.076(18) . 4_575 ?
P1 P2 Fe1 86.99(2) . . ?
P3 P2 Fe1 62.46(2) . . ?
P3 P2 P1 99.57(3) . . ?
P4 P5 Fe2 86.44(2) . . ?
P6 P5 Fe2 61.65(2) . . ?
P6 P5 P4 97.82(3) . . ?
P2 P3 Fe1 62.90(2) . . ?
P2 P3 P3 104.662(19) . 4_575 ?
P3 P3 Fe1 62.439(14) 4_575 . ?
C15 C14 Fe2 69.31(12) . . ?
C15 C14 C13 108.29(17) . . ?
C15 C14 C17 124.96(18) . . ?
C13 C14 Fe2 71.41(11) . . ?
C13 C14 C17 126.55(17) . . ?
C17 C14 Fe2 128.96(14) . . ?
C2 C3 Fe1 70.40(13) 4_575 . ?
C2 C3 Fe1 70.40(13) . . ?
C2 C3 C2 107.7(2) . 4_575 ?
C2 C3 C6 126.09(11) . . ?
C2 C3 C6 126.09(11) 4_575 . ?
C6 C3 Fe1 127.2(2) . . ?
C14 C15 Fe2 70.27(13) . . ?
C14 C15 Fe2 70.27(13) 4_575 . ?
C14 C15 C14 107.6(2) 4_575 . ?
C14 C15 C18 126.19(12) . . ?
C14 C15 C18 126.19(12) 4_575 . ?
C18 C15 Fe2 126.50(19) . . ?
C3 C2 Fe1 69.08(13) . . ?
C3 C2 C1 108.18(16) . . ?
C3 C2 C5 126.56(17) . . ?
C1 C2 Fe1 71.96(11) . . ?
C1 C2 C5 125.16(16) . . ?
C5 C2 Fe1 127.40(14) . . ?
C2 C1 Fe1 68.20(10) . . ?
C2 C1 C4 124.34(16) . . ?
C1 C1 Fe1 70.34(5) 4_575 . ?
C1 C1 C2 107.94(10) 4_575 . ?
C1 C1 C4 127.48(10) 4_575 . ?
C4 C1 Fe1 131.26(14) . . ?
C14 C13 Fe2 68.65(11) . . ?
C14 C13 C16 125.03(17) . . ?
C13 C13 Fe2 70.25(5) 4_575 . ?
C13 C13 C14 107.91(10) 4_575 . ?
C13 C13 C16 126.92(11) 4_575 . ?
C16 C13 Fe2 129.85(14) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C21 C19 P4 110.30(19) . . ?
C21 C19 C20 108.96(17) . 4_575 ?
C21 C19 C20 108.96(17) . . ?
C20 C19 P4 108.52(15) 4_575 . ?
C20 C19 P4 108.52(15) . . ?
C20 C19 C20 111.6(2) 4_575 . ?
P1 C10 H10A 108.6 . . ?
P1 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 P1 114.6(2) . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C7 P1 109.0(2) . . ?
C9 C7 C8 109.42(16) . 4_575 ?
C9 C7 C8 109.43(17) . . ?
C8 C7 P1 109.13(15) 4_575 . ?
C8 C7 P1 109.13(15) . . ?
C8 C7 C8 110.7(3) . 4_575 ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Br1 C12 H12A 109.5 . . ?
Br1 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C11 C12 Br1 110.6(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C12 C11 C10 110.5(3) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
P4 C22 H22A 108.8 . . ?
P4 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C23 C22 P4 113.7(2) . . ?
C23 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
Br2 C24 H24A 109.6 . . ?
Br2 C24 H24B 109.6 . . ?
H24A C24 H24B 108.2 . . ?
C23 C24 Br2 110.1(2) . . ?
C23 C24 H24A 109.6 . . ?
C23 C24 H24B 109.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 C22 110.9(3) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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
Br1 C12 C11 C10 180.000(1) . . . . ?
Br2 C24 C23 C22 180.000(0) . . . . ?
Fe2 C14 C15 C14 -60.66(17) . . . 4_575 ?
Fe2 C14 C15 C18 121.4(3) . . . . ?
Fe2 C14 C13 C13 59.49(5) . . . 4_575 ?
Fe2 C14 C13 C16 -124.5(2) . . . . ?
Fe1 C3 C2 C1 -61.67(14) . . . . ?
Fe1 C3 C2 C5 121.7(2) . . . . ?
Fe1 C2 C1 C1 -59.32(5) . . . 4_575 ?
Fe1 C2 C1 C4 125.94(19) . . . . ?
P4 C22 C23 C24 180.000(0) . . . . ?
P1 C10 C11 C12 180.000(1) . . . . ?
P2 P1 C10 C11 51.87(3) . . . . ?
P2 P1 C10 C11 -51.87(3) 4_575 . . . ?
P2 P1 C7 C9 -60.43(6) . . . . ?
P2 P1 C7 C9 60.43(6) 4_575 . . . ?
P2 P1 C7 C8 179.88(14) 4_575 . . 4_575 ?
P2 P1 C7 C8 -179.88(14) . . . . ?
P2 P1 C7 C8 -59.0(2) 4_575 . . . ?
P2 P1 C7 C8 59.0(2) . . . 4_575 ?
P5 P4 C19 C21 60.65(5) . . . . ?
P5 P4 C19 C21 -60.65(5) 4_575 . . . ?
P5 P4 C19 C20 -58.6(2) . . . . ?
P5 P4 C19 C20 -179.94(13) 4_575 . . . ?
P5 P4 C19 C20 58.6(2) 4_575 . . 4_575 ?
P5 P4 C19 C20 179.94(13) . . . 4_575 ?
P5 P4 C22 C23 -52.63(3) . . . . ?
P5 P4 C22 C23 52.63(3) 4_575 . . . ?
C3 C2 C1 Fe1 59.85(15) . . . . ?
C3 C2 C1 C1 0.54(18) . . . 4_575 ?
C3 C2 C1 C4 -174.2(2) . . . . ?
C15 C14 C13 Fe2 -59.75(15) . . . . ?
C15 C14 C13 C13 -0.26(18) . . . 4_575 ?
C15 C14 C13 C16 175.8(2) . . . . ?
C2 C3 C2 Fe1 60.81(18) 4_575 . . . ?
C2 C3 C2 C1 -0.9(3) 4_575 . . . ?
C2 C3 C2 C5 -177.46(13) 4_575 . . . ?
C13 C14 C15 Fe2 61.07(14) . . . . ?
C13 C14 C15 C14 0.4(3) . . . 4_575 ?
C13 C14 C15 C18 -177.6(2) . . . . ?
C6 C3 C2 Fe1 -122.3(3) . . . . ?
C6 C3 C2 C1 176.1(2) . . . . ?
C6 C3 C2 C5 -0.5(4) . . . . ?
C19 P4 C22 C23 180.000(0) . . . . ?
C10 P1 C7 C9 180.000(1) . . . . ?
C10 P1 C7 C8 60.55(17) . . . . ?
C10 P1 C7 C8 -60.55(17) . . . 4_575 ?
C5 C2 C1 Fe1 -123.5(2) . . . . ?
C5 C2 C1 C1 177.18(16) . . . 4_575 ?
C5 C2 C1 C4 2.4(3) . . . . ?
C7 P1 C10 C11 180.000(1) . . . . ?
C17 C14 C15 Fe2 -123.78(19) . . . . ?
C17 C14 C15 C14 175.56(13) . . . 4_575 ?
C17 C14 C15 C18 -2.4(4) . . . . ?
C17 C14 C13 Fe2 125.2(2) . . . . ?
C17 C14 C13 C13 -175.31(16) . . . 4_575 ?
C17 C14 C13 C16 0.7(3) . . . . ?
C22 P4 C19 C21 180.000(0) . . . . ?
C22 P4 C19 C20 -60.71(16) . . . 4_575 ?
C22 P4 C19 C20 60.71(16) . . . . ?

_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 1.332
_oxdiff_exptl_absorpt_empirical_full_min 0.788
_vrf_PLAT910_resp5_tbu_dibr_mp_abs_ana 
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: A dual source diffractometer was used. The missing reflections 
are hidden behind the beamstop of the second source.
;
####################################################################### 
# 
# 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_abs_det_ana
_database_code_depnum_ccdc_archive 'CCDC 2041985'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_audit_creation_date             2020-02-13
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6020)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H48 Fe2 P10'
_chemical_formula_sum            'C28 H48 Fe2 P10'
_chemical_formula_weight         806.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.8375(4)
_cell_length_b                   14.5973(7)
_cell_length_c                   16.2499(8)
_cell_angle_alpha                63.684(5)
_cell_angle_beta                 89.773(4)
_cell_angle_gamma                81.732(4)
_cell_volume                     1855.28(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6442
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      71.2030
_cell_measurement_theta_min      5.0400
_shelx_estimated_absorpt_T_max   0.452
_shelx_estimated_absorpt_T_min   0.077
_exptl_absorpt_coefficient_mu    10.494
_exptl_absorpt_correction_T_max  0.511
_exptl_absorpt_correction_T_min  0.151
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.48a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 3 -7 0.0410
0 -3 7 0.0541
1 9 2 0.0608
0 -9 -2 0.0717
0 -8 -8 0.0553
1 8 8 0.0394
6 0 -1 0.2400
1 4 10 0.0426
-1 -4 -10 0.0628
1 -4 6 0.0395
-4 6 2 0.2095
-6 -3 -1 0.2492
1 -9 -4 0.0607
-6 0 3 0.2413
1 -4 -11 0.0476

_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12816
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.725
_diffrn_reflns_theta_min         5.069
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -25.00   0.50    4.00    --  -40.22 125.00 -90.00  114
  2  ω    -90.00 -29.00   0.50    4.00    --  -40.22 127.00  93.00  122
  3  ω    -37.00  34.00   0.50    4.00    --   40.22 -38.00-180.00  142
  4  ω    -13.00  38.00   0.50    4.00    --   40.22 -38.00   0.00  102
  5  ω      4.00 131.00   0.50    4.00    --   40.22   0.00-180.00  254
  6  ω    111.00 167.00   0.50   16.00    --  104.78  45.00  30.00  112
  7  ω     27.00  78.00   0.50   16.00    --  104.78-111.00-150.00  102
  8  ω    124.00 177.00   0.50   16.00    --  104.78  45.00 -90.00  106
  9  ω     29.00  68.00   0.50   16.00    --  104.78 -91.00 161.72   78
 10  ω     41.00  69.00   0.50   16.00    --  104.78 -61.00 -90.00   56
 11  ω     73.00 139.00   0.50   16.00    --  104.78 -91.00 161.72  132
 12  ω     81.00 107.00   0.50   16.00    --  104.78  45.00  30.00   52
 13  ω     35.00  71.00   0.50   16.00    --  104.78 -61.00   0.00   72
 14  ω     20.00  79.00   0.50   16.00    --  104.78 -95.00 120.00  118
 15  ω    139.00 177.00   0.50   16.00    --  104.78  45.00 -60.00   76
 16  ω     78.00 120.00   0.50   16.00    --  104.78  45.00 -60.00   84
 17  ω     40.00  68.00   0.50   16.00    --  104.78 -83.00  73.54   56
 18  ω     88.00 115.00   0.50   16.00    --  104.78 -83.00  73.54   54
 19  ω     84.00 149.00   0.50   16.00    --  104.78  61.00  60.00  130
 20  ω     77.00 112.00   0.50   16.00    --  104.78  45.00 -90.00   70
 21  ω     40.00 127.00   0.50   16.00    --  104.78 -91.00  -2.71  174
 22  ω     19.00  80.00   0.50   16.00    --  104.78 -90.00-134.49  122
 23  ω     93.00 144.00   0.50   16.00    --  104.78 -90.00-134.49  102
 24  ω     71.00 164.00   0.50   16.00    --  104.78  30.00   0.00  186
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6125
_reflns_number_total             7024
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.48a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.48a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.48a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7024
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.030
_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)+(0.0536P)²+0.0620P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0919
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C15(H15A,H15B)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C28(H28A,H28B,H28C), C9(H9A,H9B,H9C), C18(H18A,H18B,
 H18C), C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C6(H6A,H6B,H6C), C12(H12A,H12B,H12C),
 C24(H24A,H24B,H24C), C10(H10A,H10B,H10C), C27(H27A,H27B,H27C), C14(H14A,H14B,
 H14C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.74685(5) 0.23498(3) 0.54617(3) 0.01982(10) Uani 1 1 d . . . . .
Fe2 Fe 0.62071(5) 0.18246(3) 0.09454(3) 0.02021(10) Uani 1 1 d . . . . .
P6 P 0.37951(7) 0.34962(5) 0.11192(4) 0.02165(14) Uani 1 1 d . . . . .
P1 P 0.77337(7) 0.40845(5) 0.35820(4) 0.02157(13) Uani 1 1 d . . . . .
P2 P 0.84737(8) 0.24481(5) 0.40997(4) 0.02347(14) Uani 1 1 d . . . . .
P5 P 0.71878(8) 0.41391(5) 0.48487(4) 0.02369(14) Uani 1 1 d . . . . .
P10 P 0.56902(8) 0.36153(5) 0.02614(4) 0.02359(14) Uani 1 1 d . . . . .
P7 P 0.40591(8) 0.18380(5) 0.17796(5) 0.02859(15) Uani 1 1 d . . . . .
P3 P 1.00731(8) 0.21559(5) 0.52038(5) 0.02801(15) Uani 1 1 d . . . . .
P4 P 0.92425(8) 0.32713(5) 0.56919(5) 0.02872(15) Uani 1 1 d . . . . .
P9 P 0.48767(9) 0.28513(6) -0.04728(5) 0.03293(17) Uani 1 1 d . . . . .
P8 P 0.37689(9) 0.16544(6) 0.05515(6) 0.03613(18) Uani 1 1 d . . . . .
C2 C 0.5711(3) 0.14985(19) 0.55227(18) 0.0244(5) Uani 1 1 d . . . . .
C3 C 0.5200(3) 0.2242(2) 0.58535(18) 0.0248(5) Uani 1 1 d . . . . .
C22 C 0.7678(3) 0.0770(2) 0.20888(18) 0.0261(5) Uani 1 1 d . . . . .
C23 C 0.8438(3) 0.15976(19) 0.15032(18) 0.0225(5) Uani 1 1 d . . . . .
C4 C 0.6225(3) 0.2043(2) 0.66155(17) 0.0249(5) Uani 1 1 d . . . . .
C5 C 0.7359(3) 0.1168(2) 0.67592(17) 0.0255(5) Uani 1 1 d . . . . .
C19 C 0.8453(3) 0.16229(19) 0.06147(18) 0.0245(5) Uani 1 1 d . . . . .
C16 C 0.5724(3) 0.3749(2) 0.23846(18) 0.0264(5) Uani 1 1 d . . . . .
H16A H 0.646393 0.394456 0.189968 0.032 Uiso 1 1 calc R U . . .
H16B H 0.597671 0.299521 0.278374 0.032 Uiso 1 1 calc R U . . .
C11 C 0.8917(3) 0.5041(2) 0.27921(18) 0.0268(5) Uani 1 1 d . . . . .
C20 C 0.7714(3) 0.0797(2) 0.06504(19) 0.0268(5) Uani 1 1 d . . . . .
C1 C 0.7041(3) 0.0834(2) 0.60783(18) 0.0257(5) Uani 1 1 d . . . . .
C21 C 0.7235(3) 0.0269(2) 0.1564(2) 0.0283(6) Uani 1 1 d . . . . .
C17 C 0.4097(3) 0.4009(2) 0.19419(18) 0.0254(5) Uani 1 1 d . . . . .
H17A H 0.381238 0.477137 0.162149 0.030 Uiso 1 1 calc R U . . .
H17B H 0.338936 0.374221 0.243764 0.030 Uiso 1 1 calc R U . . .
C13 C 0.8227(3) 0.6123(2) 0.2674(2) 0.0298(6) Uani 1 1 d . . . . .
H13A H 0.717359 0.630277 0.240288 0.045 Uiso 1 1 calc R U . . .
H13B H 0.884225 0.663172 0.226854 0.045 Uiso 1 1 calc R U . . .
H13C H 0.822491 0.612611 0.327627 0.045 Uiso 1 1 calc R U . . .
C28 C 0.9213(3) 0.2283(2) 0.1778(2) 0.0303(6) Uani 1 1 d . . . . .
H28A H 0.879032 0.227709 0.233793 0.046 Uiso 1 1 calc R U . . .
H28B H 0.903698 0.299133 0.128051 0.046 Uiso 1 1 calc R U . . .
H28C H 1.031634 0.202621 0.189284 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5854(3) 0.4339(2) 0.29618(17) 0.0253(5) Uani 1 1 d . . . . .
H15A H 0.506497 0.416388 0.341818 0.030 Uiso 1 1 calc R U . . .
H15B H 0.560987 0.509051 0.254837 0.030 Uiso 1 1 calc R U . . .
C9 C 0.6084(3) 0.2629(2) 0.7178(2) 0.0322(6) Uani 1 1 d . . . . .
H9A H 0.709481 0.257582 0.745659 0.048 Uiso 1 1 calc R U . . .
H9B H 0.538556 0.233654 0.766467 0.048 Uiso 1 1 calc R U . . .
H9C H 0.567928 0.335845 0.678207 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1914(3) 0.4183(2) 0.0572(2) 0.0291(6) Uani 1 1 d . . . . .
H18A H 0.195382 0.492525 0.023550 0.044 Uiso 1 1 calc R U . . .
H18B H 0.116925 0.406556 0.104327 0.044 Uiso 1 1 calc R U . . .
H18C H 0.160429 0.392777 0.014331 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3793(3) 0.3035(2) 0.5511(2) 0.0327(6) Uani 1 1 d . . . . .
H8A H 0.396407 0.364780 0.557813 0.049 Uiso 1 1 calc R U . . .
H8B H 0.293393 0.274974 0.586932 0.049 Uiso 1 1 calc R U . . .
H8C H 0.355358 0.322939 0.486094 0.049 Uiso 1 1 calc R U . . .
C7 C 0.4903(4) 0.1402(2) 0.4759(2) 0.0321(6) Uani 1 1 d . . . . .
H7A H 0.444074 0.209075 0.429394 0.048 Uiso 1 1 calc R U . . .
H7B H 0.410065 0.097273 0.500914 0.048 Uiso 1 1 calc R U . . .
H7C H 0.564234 0.107852 0.447685 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7912(4) -0.0073(2) 0.5981(2) 0.0323(6) Uani 1 1 d . . . . .
H6A H 0.793424 0.009094 0.532800 0.048 Uiso 1 1 calc R U . . .
H6B H 0.740717 -0.068069 0.630369 0.048 Uiso 1 1 calc R U . . .
H6C H 0.896296 -0.022056 0.624887 0.048 Uiso 1 1 calc R U . . .
C12 C 1.0548(3) 0.4744(2) 0.3237(2) 0.0372(7) Uani 1 1 d . . . . .
H12A H 1.052765 0.475256 0.383653 0.056 Uiso 1 1 calc R U . . .
H12B H 1.118532 0.524012 0.283887 0.056 Uiso 1 1 calc R U . . .
H12C H 1.097505 0.404764 0.332113 0.056 Uiso 1 1 calc R U . . .
C24 C 0.9210(3) 0.2346(2) -0.0193(2) 0.0342(6) Uani 1 1 d . . . . .
H24A H 0.903126 0.303929 -0.022358 0.051 Uiso 1 1 calc R U . . .
H24B H 0.877909 0.237599 -0.076051 0.051 Uiso 1 1 calc R U . . .
H24C H 1.031435 0.209547 -0.012153 0.051 Uiso 1 1 calc R U . . .
C10 C 0.8584(4) 0.0650(2) 0.75282(19) 0.0350(6) Uani 1 1 d . . . . .
H10A H 0.942648 0.027353 0.735103 0.053 Uiso 1 1 calc R U . . .
H10B H 0.815844 0.016475 0.808082 0.053 Uiso 1 1 calc R U . . .
H10C H 0.897006 0.117437 0.765598 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7443(4) 0.0445(2) 0.30883(19) 0.0370(7) Uani 1 1 d . . . . .
H27A H 0.826455 -0.011652 0.346379 0.055 Uiso 1 1 calc R U . . .
H27B H 0.645154 0.020442 0.323186 0.055 Uiso 1 1 calc R U . . .
H27C H 0.746006 0.103556 0.322249 0.055 Uiso 1 1 calc R U . . .
C14 C 0.8905(4) 0.5018(2) 0.1861(2) 0.0372(7) Uani 1 1 d . . . . .
H14A H 0.922397 0.430643 0.195299 0.056 Uiso 1 1 calc R U . . .
H14B H 0.961601 0.545899 0.147228 0.056 Uiso 1 1 calc R U . . .
H14C H 0.786842 0.527530 0.156155 0.056 Uiso 1 1 calc R U . . .
C25 C 0.7552(4) 0.0502(3) -0.0114(2) 0.0398(7) Uani 1 1 d . . . . .
H25A H 0.662033 0.019169 -0.005534 0.060 Uiso 1 1 calc R U . . .
H25B H 0.844531 0.000057 -0.008084 0.060 Uiso 1 1 calc R U . . .
H25C H 0.748462 0.112035 -0.070704 0.060 Uiso 1 1 calc R U . . .
C26 C 0.6492(4) -0.0681(2) 0.1933(3) 0.0444(8) Uani 1 1 d . . . . .
H26A H 0.725904 -0.128846 0.229587 0.067 Uiso 1 1 calc R U . . .
H26B H 0.605039 -0.076021 0.142064 0.067 Uiso 1 1 calc R U . . .
H26C H 0.567882 -0.061662 0.232504 0.067 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
Fe1 P2 2.3339(7) . ?
Fe1 P5 2.3206(7) . ?
Fe1 P3 2.3375(8) . ?
Fe1 P4 2.3377(8) . ?
Fe1 C2 2.100(3) . ?
Fe1 C3 2.107(3) . ?
Fe1 C4 2.075(3) . ?
Fe1 C5 2.062(3) . ?
Fe1 C1 2.077(3) . ?
Fe2 P10 2.3154(7) . ?
Fe2 P7 2.3310(8) . ?
Fe2 P9 2.3221(8) . ?
Fe2 P8 2.3283(8) . ?
Fe2 C22 2.102(3) . ?
Fe2 C23 2.093(3) . ?
Fe2 C19 2.068(3) . ?
Fe2 C20 2.077(3) . ?
Fe2 C21 2.093(3) . ?
P6 P10 2.1514(9) . ?
P6 P7 2.1451(9) . ?
P6 C17 1.835(3) . ?
P6 C18 1.817(3) . ?
P1 P2 2.1482(8) . ?
P1 P5 2.1455(9) . ?
P1 C11 1.874(3) . ?
P1 C15 1.849(3) . ?
P2 P3 2.1370(9) . ?
P5 P4 2.1444(10) . ?
P10 P9 2.1450(10) . ?
P7 P8 2.1491(11) . ?
P3 P4 2.1484(10) . ?
P9 P8 2.1639(12) . ?
C2 C3 1.430(4) . ?
C2 C1 1.429(4) . ?
C2 C7 1.503(4) . ?
C3 C4 1.433(4) . ?
C3 C8 1.489(4) . ?
C22 C23 1.423(4) . ?
C22 C21 1.433(4) . ?
C22 C27 1.499(4) . ?
C23 C19 1.428(4) . ?
C23 C28 1.504(3) . ?
C4 C5 1.435(4) . ?
C4 C9 1.499(4) . ?
C5 C1 1.436(4) . ?
C5 C10 1.498(4) . ?
C19 C20 1.431(4) . ?
C19 C24 1.501(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.529(4) . ?
C16 C15 1.543(3) . ?
C11 C13 1.537(4) . ?
C11 C12 1.529(4) . ?
C11 C14 1.527(4) . ?
C20 C21 1.432(4) . ?
C20 C25 1.498(4) . ?
C1 C6 1.504(4) . ?
C21 C26 1.496(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe1 P3 54.45(3) . . ?
P2 Fe1 P4 93.64(3) . . ?
P5 Fe1 P2 89.37(3) . . ?
P5 Fe1 P3 94.09(3) . . ?
P5 Fe1 P4 54.82(3) . . ?
P3 Fe1 P4 54.71(3) . . ?
C2 Fe1 P2 98.55(7) . . ?
C2 Fe1 P5 125.48(8) . . ?
C2 Fe1 P3 133.69(7) . . ?
C2 Fe1 P4 167.80(8) . . ?
C2 Fe1 C3 39.73(10) . . ?
C3 Fe1 P2 128.46(8) . . ?
C3 Fe1 P5 95.65(7) . . ?
C3 Fe1 P3 169.83(7) . . ?
C3 Fe1 P4 130.29(7) . . ?
C4 Fe1 P2 165.83(8) . . ?
C4 Fe1 P5 99.45(8) . . ?
C4 Fe1 P3 134.93(8) . . ?
C4 Fe1 P4 100.50(8) . . ?
C4 Fe1 C2 67.30(10) . . ?
C4 Fe1 C3 40.06(10) . . ?
C4 Fe1 C1 68.01(10) . . ?
C5 Fe1 P2 134.74(8) . . ?
C5 Fe1 P5 134.51(8) . . ?
C5 Fe1 P3 103.31(8) . . ?
C5 Fe1 P4 103.26(8) . . ?
C5 Fe1 C2 67.54(10) . . ?
C5 Fe1 C3 67.60(10) . . ?
C5 Fe1 C4 40.59(10) . . ?
C5 Fe1 C1 40.60(10) . . ?
C1 Fe1 P2 100.94(7) . . ?
C1 Fe1 P5 162.98(8) . . ?
C1 Fe1 P3 102.91(8) . . ?
C1 Fe1 P4 136.63(8) . . ?
C1 Fe1 C2 40.00(11) . . ?
C1 Fe1 C3 67.33(10) . . ?
P10 Fe2 P7 87.20(3) . . ?
P10 Fe2 P9 55.10(3) . . ?
P10 Fe2 P8 93.79(3) . . ?
P9 Fe2 P7 94.06(3) . . ?
P9 Fe2 P8 55.46(3) . . ?
P8 Fe2 P7 54.93(3) . . ?
C22 Fe2 P10 130.94(8) . . ?
C22 Fe2 P7 95.52(8) . . ?
C22 Fe2 P9 168.92(8) . . ?
C22 Fe2 P8 127.28(8) . . ?
C23 Fe2 P10 99.61(7) . . ?
C23 Fe2 P7 122.38(8) . . ?
C23 Fe2 P9 136.15(8) . . ?
C23 Fe2 P8 166.27(7) . . ?
C23 Fe2 C22 39.65(10) . . ?
C23 Fe2 C21 66.88(10) . . ?
C19 Fe2 P10 99.61(7) . . ?
C19 Fe2 P7 161.89(8) . . ?
C19 Fe2 P9 103.61(8) . . ?
C19 Fe2 P8 140.14(8) . . ?
C19 Fe2 C22 67.33(10) . . ?
C19 Fe2 C23 40.14(10) . . ?
C19 Fe2 C20 40.39(10) . . ?
C19 Fe2 C21 67.43(10) . . ?
C20 Fe2 P10 132.03(8) . . ?
C20 Fe2 P7 139.64(8) . . ?
C20 Fe2 P9 101.54(8) . . ?
C20 Fe2 P8 105.52(8) . . ?
C20 Fe2 C22 67.47(10) . . ?
C20 Fe2 C23 67.42(10) . . ?
C20 Fe2 C21 40.17(11) . . ?
C21 Fe2 P10 165.80(8) . . ?
C21 Fe2 P7 103.55(8) . . ?
C21 Fe2 P9 131.70(8) . . ?
C21 Fe2 P8 99.97(8) . . ?
C21 Fe2 C22 39.95(11) . . ?
P7 P6 P10 96.46(3) . . ?
C17 P6 P10 111.57(9) . . ?
C17 P6 P7 111.75(9) . . ?
C18 P6 P10 118.35(10) . . ?
C18 P6 P7 116.40(10) . . ?
C18 P6 C17 102.70(13) . . ?
P5 P1 P2 99.33(3) . . ?
C11 P1 P2 121.08(9) . . ?
C11 P1 P5 117.90(8) . . ?
C15 P1 P2 104.88(9) . . ?
C15 P1 P5 104.54(9) . . ?
C15 P1 C11 107.36(12) . . ?
P1 P2 Fe1 84.52(3) . . ?
P3 P2 Fe1 62.86(3) . . ?
P3 P2 P1 101.02(4) . . ?
P1 P5 Fe1 84.91(3) . . ?
P4 P5 Fe1 63.00(3) . . ?
P4 P5 P1 100.73(4) . . ?
P6 P10 Fe2 88.26(3) . . ?
P9 P10 Fe2 62.61(3) . . ?
P9 P10 P6 97.12(4) . . ?
P6 P7 Fe2 88.01(3) . . ?
P6 P7 P8 96.71(4) . . ?
P8 P7 Fe2 62.47(3) . . ?
P2 P3 Fe1 62.69(3) . . ?
P2 P3 P4 105.30(4) . . ?
P4 P3 Fe1 62.65(3) . . ?
P5 P4 Fe1 62.18(3) . . ?
P5 P4 P3 105.16(4) . . ?
P3 P4 Fe1 62.64(3) . . ?
P10 P9 Fe2 62.29(3) . . ?
P10 P9 P8 103.78(4) . . ?
P8 P9 Fe2 62.41(3) . . ?
P7 P8 Fe2 62.60(3) . . ?
P7 P8 P9 104.27(4) . . ?
P9 P8 Fe2 62.12(3) . . ?
C3 C2 Fe1 70.41(15) . . ?
C3 C2 C7 124.9(2) . . ?
C1 C2 Fe1 69.13(15) . . ?
C1 C2 C3 108.5(2) . . ?
C1 C2 C7 126.5(2) . . ?
C7 C2 Fe1 129.42(19) . . ?
C2 C3 Fe1 69.86(15) . . ?
C2 C3 C4 107.8(2) . . ?
C2 C3 C8 126.2(2) . . ?
C4 C3 Fe1 68.74(15) . . ?
C4 C3 C8 125.9(2) . . ?
C8 C3 Fe1 130.0(2) . . ?
C23 C22 Fe2 69.82(14) . . ?
C23 C22 C21 107.8(2) . . ?
C23 C22 C27 126.4(3) . . ?
C21 C22 Fe2 69.69(15) . . ?
C21 C22 C27 125.8(3) . . ?
C27 C22 Fe2 128.1(2) . . ?
C22 C23 Fe2 70.53(15) . . ?
C22 C23 C19 108.4(2) . . ?
C22 C23 C28 126.5(2) . . ?
C19 C23 Fe2 69.01(15) . . ?
C19 C23 C28 124.9(2) . . ?
C28 C23 Fe2 129.82(18) . . ?
C3 C4 Fe1 71.20(15) . . ?
C3 C4 C5 108.0(2) . . ?
C3 C4 C9 125.4(2) . . ?
C5 C4 Fe1 69.23(14) . . ?
C5 C4 C9 126.6(2) . . ?
C9 C4 Fe1 126.9(2) . . ?
C4 C5 Fe1 70.18(15) . . ?
C4 C5 C1 108.0(2) . . ?
C4 C5 C10 125.7(2) . . ?
C1 C5 Fe1 70.27(14) . . ?
C1 C5 C10 126.2(2) . . ?
C10 C5 Fe1 128.5(2) . . ?
C23 C19 Fe2 70.85(15) . . ?
C23 C19 C20 108.1(2) . . ?
C23 C19 C24 125.6(2) . . ?
C20 C19 Fe2 70.14(15) . . ?
C20 C19 C24 126.2(2) . . ?
C24 C19 Fe2 127.83(19) . . ?
H16A C16 H16B 108.2 . . ?
C17 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
C17 C16 C15 110.0(2) . . ?
C15 C16 H16A 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C13 C11 P1 108.50(19) . . ?
C12 C11 P1 108.05(19) . . ?
C12 C11 C13 109.8(2) . . ?
C14 C11 P1 109.48(19) . . ?
C14 C11 C13 110.1(2) . . ?
C14 C11 C12 110.8(2) . . ?
C19 C20 Fe2 69.48(14) . . ?
C19 C20 C21 107.6(2) . . ?
C19 C20 C25 126.1(3) . . ?
C21 C20 Fe2 70.52(15) . . ?
C21 C20 C25 126.3(3) . . ?
C25 C20 Fe2 127.9(2) . . ?
C2 C1 Fe1 70.87(14) . . ?
C2 C1 C5 107.7(2) . . ?
C2 C1 C6 125.8(2) . . ?
C5 C1 Fe1 69.14(15) . . ?
C5 C1 C6 126.5(3) . . ?
C6 C1 Fe1 126.9(2) . . ?
C22 C21 Fe2 70.37(14) . . ?
C22 C21 C26 125.3(3) . . ?
C20 C21 Fe2 69.31(15) . . ?
C20 C21 C22 108.2(2) . . ?
C20 C21 C26 126.4(3) . . ?
C26 C21 Fe2 128.9(2) . . ?
P6 C17 H17A 108.3 . . ?
P6 C17 H17B 108.3 . . ?
C16 C17 P6 115.90(18) . . ?
C16 C17 H17A 108.3 . . ?
C16 C17 H17B 108.3 . . ?
H17A C17 H17B 107.4 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P1 C15 H15A 108.3 . . ?
P1 C15 H15B 108.3 . . ?
C16 C15 P1 116.03(19) . . ?
C16 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P6 C18 H18A 109.5 . . ?
P6 C18 H18B 109.5 . . ?
P6 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C2 C3 C4 -58.42(18) . . . . ?
Fe1 C2 C3 C8 125.5(3) . . . . ?
Fe1 C2 C1 C5 59.55(18) . . . . ?
Fe1 C2 C1 C6 -122.3(3) . . . . ?
Fe1 C3 C4 C5 -59.71(18) . . . . ?
Fe1 C3 C4 C9 122.4(3) . . . . ?
Fe1 C4 C5 C1 -60.39(18) . . . . ?
Fe1 C4 C5 C10 123.8(3) . . . . ?
Fe1 C5 C1 C2 -60.65(18) . . . . ?
Fe1 C5 C1 C6 121.2(3) . . . . ?
Fe2 C22 C23 C19 -58.82(18) . . . . ?
Fe2 C22 C23 C28 125.7(3) . . . . ?
Fe2 C22 C21 C20 59.19(19) . . . . ?
Fe2 C22 C21 C26 -124.4(3) . . . . ?
Fe2 C23 C19 C20 -60.54(18) . . . . ?
Fe2 C23 C19 C24 123.4(3) . . . . ?
Fe2 C19 C20 C21 -60.52(19) . . . . ?
Fe2 C19 C20 C25 122.6(3) . . . . ?
Fe2 C20 C21 C22 -59.85(19) . . . . ?
Fe2 C20 C21 C26 123.7(3) . . . . ?
P2 P1 C11 C13 -170.77(15) . . . . ?
P2 P1 C11 C12 -51.8(2) . . . . ?
P2 P1 C11 C14 69.0(2) . . . . ?
P2 P1 C15 C16 -40.3(2) . . . . ?
P5 P1 C11 C13 -48.5(2) . . . . ?
P5 P1 C11 C12 70.5(2) . . . . ?
P5 P1 C11 C14 -168.77(17) . . . . ?
P5 P1 C15 C16 -144.35(18) . . . . ?
P10 P6 C17 C16 -40.3(2) . . . . ?
P7 P6 C17 C16 66.4(2) . . . . ?
C2 C3 C4 Fe1 59.11(18) . . . . ?
C2 C3 C4 C5 -0.6(3) . . . . ?
C2 C3 C4 C9 -178.5(3) . . . . ?
C3 C2 C1 Fe1 -59.62(18) . . . . ?
C3 C2 C1 C5 -0.1(3) . . . . ?
C3 C2 C1 C6 178.1(3) . . . . ?
C3 C4 C5 Fe1 60.96(19) . . . . ?
C3 C4 C5 C1 0.6(3) . . . . ?
C3 C4 C5 C10 -175.3(3) . . . . ?
C22 C23 C19 Fe2 59.76(18) . . . . ?
C22 C23 C19 C20 -0.8(3) . . . . ?
C22 C23 C19 C24 -176.9(3) . . . . ?
C23 C22 C21 Fe2 -59.68(18) . . . . ?
C23 C22 C21 C20 -0.5(3) . . . . ?
C23 C22 C21 C26 176.0(3) . . . . ?
C23 C19 C20 Fe2 61.00(18) . . . . ?
C23 C19 C20 C21 0.5(3) . . . . ?
C23 C19 C20 C25 -176.4(3) . . . . ?
C4 C5 C1 Fe1 60.34(18) . . . . ?
C4 C5 C1 C2 -0.3(3) . . . . ?
C4 C5 C1 C6 -178.4(3) . . . . ?
C19 C20 C21 Fe2 59.86(18) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
C19 C20 C21 C26 -176.4(3) . . . . ?
C11 P1 C15 C16 89.7(2) . . . . ?
C1 C2 C3 Fe1 58.83(18) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C1 C2 C3 C8 -175.7(3) . . . . ?
C21 C22 C23 Fe2 59.60(18) . . . . ?
C21 C22 C23 C19 0.8(3) . . . . ?
C21 C22 C23 C28 -174.7(2) . . . . ?
C17 C16 C15 P1 178.03(18) . . . . ?
C28 C23 C19 Fe2 -124.7(3) . . . . ?
C28 C23 C19 C20 174.8(2) . . . . ?
C28 C23 C19 C24 -1.3(4) . . . . ?
C15 P1 C11 C13 69.1(2) . . . . ?
C15 P1 C11 C12 -171.93(19) . . . . ?
C15 P1 C11 C14 -51.2(2) . . . . ?
C15 C16 C17 P6 172.98(18) . . . . ?
C9 C4 C5 Fe1 -121.2(3) . . . . ?
C9 C4 C5 C1 178.4(3) . . . . ?
C9 C4 C5 C10 2.6(5) . . . . ?
C18 P6 C17 C16 -168.1(2) . . . . ?
C8 C3 C4 Fe1 -124.8(3) . . . . ?
C8 C3 C4 C5 175.5(3) . . . . ?
C8 C3 C4 C9 -2.4(4) . . . . ?
C7 C2 C3 Fe1 -125.0(3) . . . . ?
C7 C2 C3 C4 176.6(2) . . . . ?
C7 C2 C3 C8 0.5(4) . . . . ?
C7 C2 C1 Fe1 124.3(3) . . . . ?
C7 C2 C1 C5 -176.2(3) . . . . ?
C7 C2 C1 C6 2.0(4) . . . . ?
C24 C19 C20 Fe2 -122.9(3) . . . . ?
C24 C19 C20 C21 176.5(3) . . . . ?
C24 C19 C20 C25 -0.3(4) . . . . ?
C10 C5 C1 Fe1 -123.8(3) . . . . ?
C10 C5 C1 C2 175.5(3) . . . . ?
C10 C5 C1 C6 -2.6(5) . . . . ?
C27 C22 C23 Fe2 -123.0(3) . . . . ?
C27 C22 C23 C19 178.2(3) . . . . ?
C27 C22 C23 C28 2.7(4) . . . . ?
C27 C22 C21 Fe2 122.9(3) . . . . ?
C27 C22 C21 C20 -177.9(3) . . . . ?
C27 C22 C21 C26 -1.4(5) . . . . ?
C25 C20 C21 Fe2 -123.3(3) . . . . ?
C25 C20 C21 C22 176.9(3) . . . . ?
C25 C20 C21 C26 0.5(5) . . . . ?

_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
;
####################################################################### 
# 
# 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_fr353_mp_abs_gaus
_database_code_depnum_ccdc_archive 'CCDC 2247951'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-03-11 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_audit_creation_date             2020-05-11
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.07 svn.rd67b107b for OlexSys, GUI svn.r6103)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H26 Br Fe P5, C3 H6'
_chemical_formula_sum            'C18 H32 Br Fe P5'
_chemical_formula_weight         539.04
_chemical_melting_point          ?
_chemical_oxdiff_formula         C18H32BrFeP5
_chemical_oxdiff_usercomment     'black sticks'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.6139(4)
_cell_length_b                   8.2362(3)
_cell_length_c                   20.3049(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.048(2)
_cell_angle_gamma                90
_cell_volume                     2398.66(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8203
_cell_measurement_temperature    122.9(2)
_cell_measurement_theta_max      75.0100
_cell_measurement_theta_min      4.1160
_shelx_estimated_absorpt_T_max   0.443
_shelx_estimated_absorpt_T_min   0.040
_exptl_absorpt_coefficient_mu    10.146
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.069
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.54a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 0 10 0.0444
6 0 8 0.0556
6 1 -12 0.0406
9 0 0 0.0383
-7 0 -6 0.0592
1 5 -1 0.4412
0 -5 2 0.4048
0 5 -2 0.4330

_exptl_crystal_size_max          0.89
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.096
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.2322 -0.4852 10.2293 -0.4229 -0.8872 0.1847
5.9212 -0.3594 8.4908 -0.8909 0.4247 0.1610
5.8232 0.5038 -11.7013 0.5957 0.7767 -0.2049
9.3672 -0.1945 -0.4871 -0.3825 0.9229 0.0435
-7.3511 0.2200 -6.2000 0.7884 -0.6046 -0.1136
1.0554 5.3022 -0.9736 -0.0989 0.0758 -0.9922
-0.1440 -5.2986 1.6857 0.0047 -0.0001 1.0000
0.1447 5.2988 -1.6824 -0.0049 0.0001 -1.0000

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18008
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.053
_diffrn_reflns_theta_min         3.434
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -21.00   1.00    7.50    --  -44.92 -57.00 -30.00   92
  2  ω    -69.00  24.00   1.00    7.50    --  -44.92  57.00 -60.00   93
  3  ω   -124.00 -79.00   1.00    7.50    --  -44.92 -99.00 -90.00   45
  4  ω     94.00 178.00   1.00   30.00    --  107.00 125.00  30.00   84
  5  ω     34.00 130.00   1.00   30.00    --  107.00 -30.00 150.00   96
  6  ω     35.00 121.00   1.00   30.00    --  107.00-125.00 -90.00   86
  7  ω     26.00 109.00   1.00   30.00    --  107.00 -94.00 -60.00   83
  8  ω     84.00 178.00   1.00   30.00    --  107.00  30.00 -30.00   94
  9  ω     38.00 132.00   1.00   30.00    --  107.00 -61.00  90.00   94
 10  ω   -117.00 -15.00   1.00    7.50    --  -44.92 -77.00-180.00  102
 11  ω     73.00 119.00   1.00    7.50    --   44.92 158.00-149.00   46
 12  ω     71.00 178.00   1.00   30.00    --  107.00  15.00-120.00  107
 13  ω     38.00 108.00   1.00   30.00    --  107.00 -61.00 -30.00   70
 14  ω     82.00 175.00   1.00   30.00    --  107.00  61.00 120.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0451922000
_diffrn_orient_matrix_UB_12      -0.0233192000
_diffrn_orient_matrix_UB_13      -0.0743992000
_diffrn_orient_matrix_UB_21      0.0974012000
_diffrn_orient_matrix_UB_22      -0.0084420000
_diffrn_orient_matrix_UB_23      -0.0182646000
_diffrn_orient_matrix_UB_31      0.0013178000
_diffrn_orient_matrix_UB_32      -0.1855224000
_diffrn_orient_matrix_UB_33      0.0101834000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4136
_reflns_number_total             4840
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.772
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4840
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1154P)²+0.2591P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.1862
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C1A \\sim C2 \\sim C2A \\sim C3A \\sim C3 \\sim C4 \\sim C5: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
3. Others
 Fixed Sof: C1(0.5) C3(0.5) C2(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C7(0.5)
 H7A(0.5) H7B(0.5) H7C(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C8A(0.5)
 H8AA(0.5) H8AB(0.5) H8AC(0.5) C3A(0.5) C2A(0.5) C7A(0.5) H7AA(0.5) H7AB(0.5)
 H7AC(0.5) C1A(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,
 H17B), C18(H18A,H18B), C16(H16A,H16B)
4.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C6(H6A,H6B,H6C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC), C7A(H7AA,H7AB,H7AC),
 C6A(H6AA,H6AB,H6AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.18928(4) -0.01868(10) 0.47251(3) 0.0569(2) Uani 1 1 d . . . . .
Fe1 Fe 0.52118(4) 0.56262(9) 0.29489(3) 0.0233(2) Uani 1 1 d . . . . .
P1 P 0.34173(6) 0.49466(14) 0.34438(4) 0.0243(3) Uani 1 1 d . . . . .
P5 P 0.47037(6) 0.59730(15) 0.39585(4) 0.0267(3) Uani 1 1 d . . . . .
P2 P 0.36912(7) 0.49339(15) 0.24454(5) 0.0292(3) Uani 1 1 d . . . . .
P4 P 0.47675(8) 0.80937(16) 0.33656(6) 0.0342(3) Uani 1 1 d . . . . .
P3 P 0.41118(7) 0.74025(17) 0.23646(5) 0.0354(3) Uani 1 1 d . . . . .
C12 C 0.3446(3) 0.2825(6) 0.37063(17) 0.0286(9) Uani 1 1 d . . . . .
H12A H 0.288870 0.226305 0.345409 0.034 Uiso 1 1 calc R U . . .
H12B H 0.400359 0.229678 0.359115 0.034 Uiso 1 1 calc R U . . .
C5 C 0.5938(3) 0.4888(6) 0.2214(2) 0.0306(9) Uani 1 1 d . U . . .
C13 C 0.3471(3) 0.2624(6) 0.44612(18) 0.0326(10) Uani 1 1 d . . . . .
H13A H 0.392136 0.340939 0.471019 0.039 Uiso 1 1 calc R U . . .
H13B H 0.284768 0.288388 0.455653 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6419(3) 0.6163(7) 0.2606(2) 0.0346(10) Uani 1 1 d . U . . .
C1 C 0.5931(13) 0.364(3) 0.2715(8) 0.029(2) Uani 0.5 1 d . U P A 1
C14 C 0.3743(3) 0.0925(7) 0.4712(2) 0.0357(10) Uani 1 1 d . . . . .
H14A H 0.436383 0.067575 0.461060 0.043 Uiso 1 1 calc R U . . .
H14B H 0.380551 0.091799 0.520616 0.043 Uiso 1 1 calc R U . . .
C11 C 0.2323(3) 0.5783(7) 0.3598(2) 0.0353(10) Uani 1 1 d . . . . .
H11A H 0.180689 0.506939 0.339955 0.053 Uiso 1 1 calc R U . . .
H11B H 0.222490 0.686450 0.339552 0.053 Uiso 1 1 calc R U . . .
H11C H 0.234818 0.586587 0.408298 0.053 Uiso 1 1 calc R U . . .
C3 C 0.6671(12) 0.5846(17) 0.3260(8) 0.026(2) Uani 0.5 1 d . U P A 1
C2 C 0.6369(10) 0.4232(19) 0.3353(7) 0.027(3) Uani 0.5 1 d . U P A 1
C15 C 0.3082(4) -0.0414(7) 0.4426(2) 0.0391(11) Uani 1 1 d . . . . .
H15A H 0.336309 -0.147920 0.457297 0.047 Uiso 1 1 calc R U . . .
H15B H 0.297326 -0.037614 0.393014 0.047 Uiso 1 1 calc R U . . .
C10 C 0.5606(4) 0.4897(9) 0.1465(3) 0.0531(15) Uani 1 1 d . . . . .
H10A H 0.508763 0.413231 0.134460 0.080 Uiso 1 1 calc R U . . .
H10B H 0.611892 0.457402 0.124518 0.080 Uiso 1 1 calc R U . . .
H10C H 0.539634 0.599181 0.131850 0.080 Uiso 1 1 calc R U . . .
C9 C 0.6670(4) 0.7763(8) 0.2339(4) 0.0640(18) Uani 1 1 d . . . . .
H9A H 0.617272 0.810692 0.197018 0.096 Uiso 1 1 calc R U . . .
H9B H 0.725505 0.765473 0.217434 0.096 Uiso 1 1 calc R U . . .
H9C H 0.674651 0.857589 0.269794 0.096 Uiso 1 1 calc R U . . .
C6 C 0.5559(16) 0.200(4) 0.2504(13) 0.055(6) Uani 0.5 1 d . . P A 1
H6A H 0.565234 0.127385 0.289433 0.083 Uiso 0.5 1 calc R U P A 1
H6B H 0.588804 0.156033 0.216529 0.083 Uiso 0.5 1 calc R U P A 1
H6C H 0.489118 0.207548 0.231358 0.083 Uiso 0.5 1 calc R U P A 1
C7 C 0.654(2) 0.320(5) 0.3984(15) 0.067(9) Uani 0.5 1 d . . P A 1
H7A H 0.646867 0.387478 0.436868 0.100 Uiso 0.5 1 calc R U P A 1
H7B H 0.717887 0.276827 0.405668 0.100 Uiso 0.5 1 calc R U P A 1
H7C H 0.609573 0.230642 0.393374 0.100 Uiso 0.5 1 calc R U P A 1
C8 C 0.7221(12) 0.684(2) 0.3814(9) 0.042(4) Uani 0.5 1 d . . P A 1
H8A H 0.715221 0.799777 0.369629 0.063 Uiso 0.5 1 calc R U P A 1
H8B H 0.788079 0.654013 0.387877 0.063 Uiso 0.5 1 calc R U P A 1
H8C H 0.699114 0.664852 0.422969 0.063 Uiso 0.5 1 calc R U P A 1
C17 C 0.4434(6) 0.9143(12) 0.0438(4) 0.077(2) Uani 1 1 d . . . . .
H17A H 0.378162 0.915046 0.018961 0.092 Uiso 1 1 calc R U . . .
H17B H 0.444721 0.860815 0.087663 0.092 Uiso 1 1 calc R U . . .
C18 C 0.5027(7) 0.8224(13) 0.0052(4) 0.090(3) Uani 1 1 d . . . . .
H18A H 0.471099 0.719523 -0.010909 0.108 Uiso 1 1 calc R U . . .
H18B H 0.562476 0.794897 0.035063 0.108 Uiso 1 1 calc R U . . .
C16 C 0.4776(7) 1.0819(12) 0.0546(5) 0.088(3) Uani 1 1 d . . . . .
H16A H 0.535887 1.078902 0.088741 0.106 Uiso 1 1 calc R U . . .
H16B H 0.431285 1.143670 0.074203 0.106 Uiso 1 1 calc R U . . .
C8A C 0.7190(13) 0.604(2) 0.3906(10) 0.058(5) Uani 0.5 1 d . . P A 2
H8AA H 0.711175 0.722189 0.389188 0.086 Uiso 0.5 1 calc R U P A 2
H8AB H 0.784549 0.577090 0.391472 0.086 Uiso 0.5 1 calc R U P A 2
H8AC H 0.700247 0.561091 0.431065 0.086 Uiso 0.5 1 calc R U P A 2
C3A C 0.6611(12) 0.532(2) 0.3314(9) 0.030(3) Uani 0.5 1 d . U P A 2
C2A C 0.6204(10) 0.3767(18) 0.3252(8) 0.028(2) Uani 0.5 1 d . U P A 2
C7A C 0.631(2) 0.268(5) 0.3832(15) 0.067(9) Uani 0.5 1 d . . P A 2
H7AA H 0.634233 0.331709 0.424251 0.100 Uiso 0.5 1 calc R U P A 2
H7AB H 0.688004 0.203741 0.386118 0.100 Uiso 0.5 1 calc R U P A 2
H7AC H 0.577020 0.194353 0.377964 0.100 Uiso 0.5 1 calc R U P A 2
C1A C 0.5790(13) 0.352(3) 0.2564(7) 0.027(3) Uani 0.5 1 d . U P A 2
C6A C 0.5326(17) 0.192(3) 0.2322(15) 0.053(6) Uani 0.5 1 d . . P A 2
H6AA H 0.502838 0.145623 0.267352 0.080 Uiso 0.5 1 calc R U P A 2
H6AB H 0.579620 0.115873 0.222045 0.080 Uiso 0.5 1 calc R U P A 2
H6AC H 0.485305 0.210452 0.191674 0.080 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C15 1.956(5) . ?
Fe1 P5 2.3279(10) . ?
Fe1 P2 2.3319(11) . ?
Fe1 P4 2.3406(14) . ?
Fe1 P3 2.3241(12) . ?
Fe1 C5 2.080(4) . ?
Fe1 C4 2.065(4) . ?
Fe1 C1 2.05(2) . ?
Fe1 C3 2.112(17) . ?
Fe1 C2 2.078(14) . ?
Fe1 C3A 2.052(17) . ?
Fe1 C2A 2.118(15) . ?
Fe1 C1A 2.14(2) . ?
P1 P5 2.1419(13) . ?
P1 P2 2.1404(13) . ?
P1 C12 1.825(5) . ?
P1 C11 1.823(4) . ?
P5 P4 2.1335(17) . ?
P2 P3 2.1394(18) . ?
P4 P3 2.1511(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.535(5) . ?
C5 C4 1.419(7) . ?
C5 C1 1.44(2) . ?
C5 C10 1.505(6) . ?
C5 C1A 1.37(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.516(7) . ?
C4 C3 1.334(16) . ?
C4 C9 1.497(9) . ?
C4 C3A 1.573(17) . ?
C1 C2 1.416(17) . ?
C1 C6 1.49(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.507(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C3 C2 1.424(18) . ?
C3 C8 1.50(2) . ?
C2 C7 1.52(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.483(11) . ?
C17 C16 1.470(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C16 1.520(12) 3_675 ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C8A C3A 1.46(3) . ?
C3A C2A 1.405(19) . ?
C2A C7A 1.47(4) . ?
C2A C1A 1.427(15) . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C1A C6A 1.52(3) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P5 Fe1 P2 88.74(4) . . ?
P5 Fe1 P4 54.39(4) . . ?
P2 Fe1 P4 93.65(5) . . ?
P3 Fe1 P5 93.79(4) . . ?
P3 Fe1 P2 54.71(5) . . ?
P3 Fe1 P4 54.92(5) . . ?
C5 Fe1 P5 163.74(13) . . ?
C5 Fe1 P2 100.86(13) . . ?
C5 Fe1 P4 136.71(14) . . ?
C5 Fe1 P3 102.46(13) . . ?
C5 Fe1 C3 67.4(5) . . ?
C5 Fe1 C2A 65.3(5) . . ?
C5 Fe1 C1A 37.9(6) . . ?
C4 Fe1 P5 135.10(13) . . ?
C4 Fe1 P2 135.10(13) . . ?
C4 Fe1 P4 104.49(15) . . ?
C4 Fe1 P3 104.18(15) . . ?
C4 Fe1 C5 40.04(19) . . ?
C4 Fe1 C3 37.2(4) . . ?
C4 Fe1 C2 64.4(5) . . ?
C4 Fe1 C2A 70.8(5) . . ?
C4 Fe1 C1A 68.2(6) . . ?
C1 Fe1 P5 124.6(5) . . ?
C1 Fe1 P2 101.1(5) . . ?
C1 Fe1 P4 165.3(5) . . ?
C1 Fe1 P3 136.0(4) . . ?
C1 Fe1 C5 41.0(6) . . ?
C1 Fe1 C4 65.3(6) . . ?
C1 Fe1 C3 66.7(7) . . ?
C1 Fe1 C2 40.2(5) . . ?
C3 Fe1 P5 101.6(5) . . ?
C3 Fe1 P2 167.1(5) . . ?
C3 Fe1 P4 98.7(4) . . ?
C3 Fe1 P3 131.2(4) . . ?
C2 Fe1 P5 95.3(4) . . ?
C2 Fe1 P2 132.3(4) . . ?
C2 Fe1 P4 126.7(4) . . ?
C2 Fe1 P3 168.6(4) . . ?
C2 Fe1 C5 68.5(4) . . ?
C2 Fe1 C3 39.7(5) . . ?
C3A Fe1 P5 99.3(5) . . ?
C3A Fe1 P2 158.1(5) . . ?
C3A Fe1 P4 107.6(5) . . ?
C3A Fe1 P3 143.7(5) . . ?
C3A Fe1 C5 67.2(5) . . ?
C3A Fe1 C4 44.9(5) . . ?
C3A Fe1 C2A 39.4(5) . . ?
C3A Fe1 C1A 66.2(6) . . ?
C2A Fe1 P5 98.6(4) . . ?
C2A Fe1 P2 119.5(4) . . ?
C2A Fe1 P4 138.1(4) . . ?
C2A Fe1 P3 166.4(4) . . ?
C2A Fe1 C1A 39.1(5) . . ?
C1A Fe1 P5 129.4(5) . . ?
C1A Fe1 P2 92.9(4) . . ?
C1A Fe1 P4 172.5(5) . . ?
C1A Fe1 P3 127.3(4) . . ?
P2 P1 P5 99.10(5) . . ?
C12 P1 P5 105.45(13) . . ?
C12 P1 P2 105.89(13) . . ?
C11 P1 P5 118.93(16) . . ?
C11 P1 P2 119.62(16) . . ?
C11 P1 C12 106.5(2) . . ?
P1 P5 Fe1 85.42(4) . . ?
P4 P5 Fe1 63.11(4) . . ?
P4 P5 P1 100.19(6) . . ?
P1 P2 Fe1 85.36(4) . . ?
P3 P2 Fe1 62.46(4) . . ?
P3 P2 P1 100.18(6) . . ?
P5 P4 Fe1 62.50(5) . . ?
P5 P4 P3 104.88(7) . . ?
P3 P4 Fe1 62.15(5) . . ?
P2 P3 Fe1 62.83(5) . . ?
P2 P3 P4 105.16(6) . . ?
P4 P3 Fe1 62.93(5) . . ?
P1 C12 H12A 109.0 . . ?
P1 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 P1 112.9(3) . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C4 C5 Fe1 69.4(2) . . ?
C4 C5 C1 101.6(8) . . ?
C4 C5 C10 126.2(5) . . ?
C1 C5 Fe1 68.3(8) . . ?
C1 C5 C10 132.1(9) . . ?
C10 C5 Fe1 127.8(3) . . ?
C1A C5 Fe1 73.5(9) . . ?
C1A C5 C4 115.4(7) . . ?
C1A C5 C10 118.4(8) . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C14 C13 C12 112.9(4) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C5 C4 Fe1 70.5(2) . . ?
C5 C4 C9 125.3(5) . . ?
C5 C4 C3A 99.6(7) . . ?
C3 C4 Fe1 73.3(7) . . ?
C3 C4 C5 115.2(7) . . ?
C3 C4 C9 119.5(8) . . ?
C9 C4 Fe1 126.5(4) . . ?
C9 C4 C3A 134.9(8) . . ?
C3A C4 Fe1 67.1(7) . . ?
C5 C1 Fe1 70.8(9) . . ?
C5 C1 C6 119.6(15) . . ?
C2 C1 Fe1 71.2(10) . . ?
C2 C1 C5 109.7(16) . . ?
C2 C1 C6 130.5(18) . . ?
C6 C1 Fe1 128.0(15) . . ?
C13 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 C13 116.0(4) . . ?
C15 C14 H14A 108.3 . . ?
C15 C14 H14B 108.3 . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
P1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C3 Fe1 69.5(7) . . ?
C4 C3 C2 106.3(12) . . ?
C4 C3 C8 130.3(12) . . ?
C2 C3 Fe1 68.9(8) . . ?
C2 C3 C8 123.2(13) . . ?
C8 C3 Fe1 129.6(12) . . ?
C1 C2 Fe1 68.7(10) . . ?
C1 C2 C3 107.2(14) . . ?
C1 C2 C7 123.7(19) . . ?
C3 C2 Fe1 71.4(9) . . ?
C3 C2 C7 128.8(17) . . ?
C7 C2 Fe1 129.3(16) . . ?
Br1 C15 H15A 109.5 . . ?
Br1 C15 H15B 109.5 . . ?
C14 C15 Br1 110.6(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C16 C17 H17B 109.7 . . ?
C16 C17 C18 110.0(7) . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C17 C18 C16 112.1(9) . 3_675 ?
H18A C18 H18B 107.9 . . ?
C16 C18 H18A 109.2 3_675 . ?
C16 C18 H18B 109.2 3_675 . ?
C17 C16 C18 118.7(8) . 3_675 ?
C17 C16 H16A 107.7 . . ?
C17 C16 H16B 107.7 . . ?
C18 C16 H16A 107.7 3_675 . ?
C18 C16 H16B 107.7 3_675 . ?
H16A C16 H16B 107.1 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
C4 C3A Fe1 68.0(6) . . ?
C8A C3A Fe1 128.9(13) . . ?
C8A C3A C4 123.3(15) . . ?
C2A C3A Fe1 72.8(9) . . ?
C2A C3A C4 108.8(13) . . ?
C2A C3A C8A 127.7(15) . . ?
C3A C2A Fe1 67.8(9) . . ?
C3A C2A C7A 120.7(17) . . ?
C3A C2A C1A 108.0(14) . . ?
C7A C2A Fe1 129.5(17) . . ?
C1A C2A Fe1 71.3(10) . . ?
C1A C2A C7A 131.1(18) . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C5 C1A Fe1 68.6(10) . . ?
C5 C1A C2A 108.1(14) . . ?
C5 C1A C6A 130.6(15) . . ?
C2A C1A Fe1 69.5(9) . . ?
C2A C1A C6A 121.3(18) . . ?
C6A C1A Fe1 129.6(16) . . ?
C1A C6A H6AA 109.5 . . ?
C1A C6A H6AB 109.5 . . ?
C1A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 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
Fe1 C5 C4 C3 59.8(9) . . . . ?
Fe1 C5 C4 C9 -121.5(5) . . . . ?
Fe1 C5 C4 C3A 61.4(7) . . . . ?
Fe1 C5 C1 C2 -60.7(11) . . . . ?
Fe1 C5 C1 C6 123.5(19) . . . . ?
Fe1 C5 C1A C2A -58.5(11) . . . . ?
Fe1 C5 C1A C6A 124(2) . . . . ?
Fe1 C4 C3 C2 59.3(10) . . . . ?
Fe1 C4 C3 C8 -125.1(19) . . . . ?
Fe1 C4 C3A C8A -123.1(17) . . . . ?
Fe1 C4 C3A C2A 61.7(10) . . . . ?
Fe1 C1 C2 C3 -61.4(10) . . . . ?
Fe1 C1 C2 C7 124(2) . . . . ?
Fe1 C3 C2 C1 59.7(10) . . . . ?
Fe1 C3 C2 C7 -126(2) . . . . ?
Fe1 C3A C2A C7A -124(2) . . . . ?
Fe1 C3A C2A C1A 60.2(11) . . . . ?
Fe1 C2A C1A C5 57.9(11) . . . . ?
Fe1 C2A C1A C6A -125(2) . . . . ?
P1 C12 C13 C14 -165.2(3) . . . . ?
P5 P1 C12 C13 63.3(3) . . . . ?
P2 P1 C12 C13 167.7(3) . . . . ?
C12 C13 C14 C15 -63.7(5) . . . . ?
C5 C4 C3 Fe1 -58.3(6) . . . . ?
C5 C4 C3 C2 0.9(14) . . . . ?
C5 C4 C3 C8 176.6(15) . . . . ?
C5 C4 C3A Fe1 -64.0(4) . . . . ?
C5 C4 C3A C8A 172.9(15) . . . . ?
C5 C4 C3A C2A -2.3(12) . . . . ?
C5 C1 C2 Fe1 60.5(10) . . . . ?
C5 C1 C2 C3 -0.9(16) . . . . ?
C5 C1 C2 C7 -176(2) . . . . ?
C13 C14 C15 Br1 -66.9(4) . . . . ?
C4 C5 C1 Fe1 62.1(4) . . . . ?
C4 C5 C1 C2 1.4(13) . . . . ?
C4 C5 C1 C6 -174.4(17) . . . . ?
C4 C5 C1A Fe1 56.9(6) . . . . ?
C4 C5 C1A C2A -1.6(16) . . . . ?
C4 C5 C1A C6A -178.6(19) . . . . ?
C4 C3 C2 Fe1 -59.7(9) . . . . ?
C4 C3 C2 C1 0.0(16) . . . . ?
C4 C3 C2 C7 174(2) . . . . ?
C4 C3A C2A Fe1 -58.7(8) . . . . ?
C4 C3A C2A C7A 177.4(19) . . . . ?
C4 C3A C2A C1A 1.6(16) . . . . ?
C1 C5 C4 Fe1 -61.3(8) . . . . ?
C1 C5 C4 C3 -1.4(12) . . . . ?
C1 C5 C4 C9 177.2(9) . . . . ?
C11 P1 C12 C13 -63.9(3) . . . . ?
C10 C5 C4 Fe1 122.5(5) . . . . ?
C10 C5 C4 C3 -177.7(9) . . . . ?
C10 C5 C4 C9 1.0(7) . . . . ?
C10 C5 C4 C3A -176.1(8) . . . . ?
C10 C5 C1 Fe1 -122.0(8) . . . . ?
C10 C5 C1 C2 177.3(8) . . . . ?
C10 C5 C1 C6 2(2) . . . . ?
C10 C5 C1A Fe1 -124.6(6) . . . . ?
C10 C5 C1A C2A 177.0(9) . . . . ?
C10 C5 C1A C6A 0(3) . . . . ?
C9 C4 C3 Fe1 123.0(5) . . . . ?
C9 C4 C3 C2 -177.8(8) . . . . ?
C9 C4 C3 C8 -2(2) . . . . ?
C9 C4 C3A Fe1 119.4(8) . . . . ?
C9 C4 C3A C8A -4(2) . . . . ?
C9 C4 C3A C2A -178.9(8) . . . . ?
C6 C1 C2 Fe1 -124(2) . . . . ?
C6 C1 C2 C3 174(2) . . . . ?
C6 C1 C2 C7 0(3) . . . . ?
C8 C3 C2 Fe1 124.3(16) . . . . ?
C8 C3 C2 C1 -176.0(15) . . . . ?
C8 C3 C2 C7 -2(3) . . . . ?
C18 C17 C16 C18 49.1(13) . . . 3_675 ?
C16 C17 C18 C16 -45.7(13) . . . 3_675 ?
C8A C3A C2A Fe1 126.4(19) . . . . ?
C8A C3A C2A C7A 2(3) . . . . ?
C8A C3A C2A C1A -173.4(18) . . . . ?
C3A C2A C1A Fe1 -58.0(10) . . . . ?
C3A C2A C1A C5 -0.1(17) . . . . ?
C3A C2A C1A C6A 177.2(19) . . . . ?
C7A C2A C1A Fe1 127(2) . . . . ?
C7A C2A C1A C5 -175(2) . . . . ?
C7A C2A C1A C6A 2(3) . . . . ?
C1A C5 C4 Fe1 -59.1(10) . . . . ?
C1A C5 C4 C9 179.4(10) . . . . ?
C1A C5 C4 C3A 2.3(12) . . . . ?

_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 6.695
_oxdiff_exptl_absorpt_empirical_full_min 0.199
####################################################################### 
# 
# 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_fr352_op_abs_gaus
_database_code_depnum_ccdc_archive 'CCDC 2247949'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-03-11 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_audit_creation_date             2020-05-11
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.07 svn.rd67b107b for OlexSys, GUI svn.r6103)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H24 Br Fe P5'
_chemical_formula_sum            'C14 H24 Br Fe P5'
_chemical_formula_weight         482.94
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         C14H24BrFeP5
_chemical_oxdiff_usercomment     'greenish brown plate'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.1330(2)
_cell_length_b                   9.6956(2)
_cell_length_c                   25.5069(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2011.33(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3765
_cell_measurement_temperature    122.9(2)
_cell_measurement_theta_max      74.6040
_cell_measurement_theta_min      5.6890
_shelx_estimated_absorpt_T_max   0.685
_shelx_estimated_absorpt_T_min   0.188
_exptl_absorpt_coefficient_mu    12.027
_exptl_absorpt_correction_T_max  0.691
_exptl_absorpt_correction_T_min  0.263
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.54a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -6 -4 0.0111
0 6 4 0.0231
-5 2 -2 0.1020
5 -1 2 0.0985
-2 0 -16 0.0544
2 0 16 0.0544
3 0 -13 0.0780
-5 0 7 0.0933
-5 -1 -5 0.0988
0 -6 7 0.0211

_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.034
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0175 -6.0626 -4.3807 -0.9894 0.0257 0.1431
0.0175 6.0626 4.3807 0.9894 -0.0257 -0.1431
-5.0577 1.6524 -2.0029 0.3539 -0.0092 0.9352
5.1024 -1.3968 2.2154 -0.3129 0.0082 -0.9497
-1.5181 -0.2548 -15.8433 -0.2032 0.8457 0.4935
1.5181 0.2548 15.8433 0.2032 -0.8457 -0.4935
3.4258 0.2472 -12.6116 -0.2068 0.8602 -0.4661
-4.8282 -0.4238 6.6526 0.1384 -0.5757 0.8059
-5.0509 -0.5218 -4.6187 -0.0145 0.0605 0.9981
0.0000 -6.0000 7.0001 -0.8355 -0.6257 -0.0123

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            6543
_diffrn_reflns_point_group_measured_fraction_full 0.876
_diffrn_reflns_point_group_measured_fraction_max 0.829
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.916
_diffrn_reflns_theta_min         3.466
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      122.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -21.00   1.00    7.50    --  -44.92 -57.00 -30.00   92
  2  ω   -124.00 -79.00   1.00    7.50    --  -44.92 -99.00 -30.00   45
  3  ω     94.00 178.00   1.00   30.00    --  107.00 125.00-150.00   84
  4  ω     84.00 176.00   1.00   30.00    --  107.00  45.00 -30.00   92
  5  ω     26.00 109.00   1.00   30.00    --  107.00 -94.00-120.00   83
  6  ω   -121.00 -21.00   1.00    7.50    --  -44.92 -19.00  90.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0246676000
_diffrn_orient_matrix_UB_12      0.1540775000
_diffrn_orient_matrix_UB_13      0.0127135000
_diffrn_orient_matrix_UB_21      0.0367474000
_diffrn_orient_matrix_UB_22      0.0372080000
_diffrn_orient_matrix_UB_23      -0.0574965000
_diffrn_orient_matrix_UB_31      -0.1840499000
_diffrn_orient_matrix_UB_32      -0.0134701000
_diffrn_orient_matrix_UB_33      -0.0132969000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.487
_reflns_Friedel_fraction_full    0.713
_reflns_Friedel_fraction_max     0.640
_reflns_number_gt                3190
_reflns_number_total             3431
_reflns_odcompleteness_completeness 99.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.888
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details 
;
 Flack x determined using 934 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3431
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.064
_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)+(0.0770P)²+2.9227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1397
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 P1A-C12A \\sim P1B-C12B
 with sigma of 0.02
 C13A-C12A \\sim C13B-C12B
 with sigma of 0.02
 C13B-C14 \\sim C13A-C14
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P4B \\sim P3B \\sim P2B \\sim P1B \\sim P5B \\sim P3A: within 2.3A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2.3A
C13A \\sim C12A \\sim C13B \\sim C12B: within 1.7A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 1.7A
4. Others
 Fixed Sof: P1A(0.9) P2A(0.9) P3A(0.9) P5A(0.9) P4A(0.9) H11A(0.9) H11B(0.9)
 H11C(0.9) H11D(0.1) H11E(0.1) H11F(0.1) C12A(0.9) H12A(0.9) H12B(0.9)
 H14A(0.9) H14B(0.9) H14C(0.1) H14D(0.1) C13A(0.9) H13A(0.9) H13B(0.9) P4B(0.1)
 P5B(0.1) P1B(0.1) P2B(0.1) P3B(0.1) C12B(0.1) H12C(0.1) H12D(0.1) C13B(0.1)
 H13C(0.1) H13D(0.1)
5.a Secondary CH2 refined with riding coordinates:
 C12A(H12A,H12B), C14(H14A,H14B), C14(H14C,H14D), C13A(H13A,H13B), C12B(H12C,
 H12D), C13B(H13C,H13D)
5.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C11(H11D,H11E,H11F), C7(H7A,H7B,H7C), C10(H10A,H10B,
 H10C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.69191(14) 0.12803(12) 0.65081(4) 0.0282(3) Uani 1 1 d . . . . .
Br1 Br 0.08563(14) 0.72574(11) 0.55325(6) 0.0676(4) Uani 1 1 d . . . . .
P1A P 0.6216(3) 0.3553(2) 0.57235(8) 0.0329(5) Uani 0.9 1 d D . P A 1
P2A P 0.6904(5) 0.3670(4) 0.65327(11) 0.0387(7) Uani 0.9 1 d . . P A 1
P3A P 0.9227(8) 0.2686(11) 0.6489(3) 0.0438(14) Uani 0.9 1 d . U P A 1
P5A P 0.6539(3) 0.1395(2) 0.56068(8) 0.0346(5) Uani 0.9 1 d . . P A 1
P4A P 0.9027(4) 0.1184(3) 0.58762(10) 0.0425(6) Uani 0.9 1 d . . P A 1
C2 C 0.4956(10) -0.0045(8) 0.6656(3) 0.0353(17) Uani 1 1 d . . . . .
C5 C 0.7529(9) -0.0326(8) 0.6999(3) 0.0356(18) Uani 1 1 d . . . . .
C1 C 0.6417(10) -0.0778(8) 0.6608(3) 0.0340(17) Uani 1 1 d . . . . .
C3 C 0.5095(10) 0.0866(9) 0.7072(3) 0.0382(18) Uani 1 1 d . . . . .
C4 C 0.6701(11) 0.0720(9) 0.7291(3) 0.0387(18) Uani 1 1 d . . . . .
C11 C 0.7143(11) 0.4715(10) 0.5250(4) 0.046(2) Uani 1 1 d . . . . .
H11A H 0.709138 0.566263 0.538293 0.068 Uiso 0.9 1 calc R U P A 1
H11B H 0.654489 0.465629 0.491715 0.068 Uiso 0.9 1 calc R U P A 1
H11C H 0.829435 0.445477 0.519394 0.068 Uiso 0.9 1 calc R U P A 1
H11D H 0.800624 0.501391 0.549287 0.068 Uiso 0.1 1 calc R U P A 2
H11E H 0.617082 0.530037 0.529465 0.068 Uiso 0.1 1 calc R U P A 2
H11F H 0.754435 0.479375 0.488876 0.068 Uiso 0.1 1 calc R U P A 2
C7 C 0.3405(11) -0.0241(13) 0.6336(4) 0.058(3) Uani 1 1 d . . . . .
H7A H 0.278908 0.062743 0.632534 0.087 Uiso 1 1 calc R U . . .
H7B H 0.272425 -0.095851 0.649797 0.087 Uiso 1 1 calc R U . . .
H7C H 0.369759 -0.051857 0.597897 0.087 Uiso 1 1 calc R U . . .
C12A C 0.3974(11) 0.3814(10) 0.5697(3) 0.0387(19) Uani 0.9 1 d D U P A 1
H12A H 0.353063 0.331326 0.539027 0.046 Uiso 0.9 1 calc R U P A 1
H12B H 0.347463 0.340600 0.601560 0.046 Uiso 0.9 1 calc R U P A 1
C14 C 0.1615(11) 0.5422(9) 0.5712(4) 0.0424(19) Uani 1 1 d D . . . .
H14A H 0.128965 0.520301 0.607634 0.051 Uiso 0.9 1 calc R U P B 1
H14B H 0.109013 0.473949 0.547663 0.051 Uiso 0.9 1 calc R U P B 1
H14C H 0.107704 0.520015 0.604952 0.051 Uiso 0.1 1 calc R U P C 2
H14D H 0.111019 0.480331 0.544833 0.051 Uiso 0.1 1 calc R U P C 2
C10 C 0.9240(12) -0.0873(13) 0.7107(5) 0.070(3) Uani 1 1 d . . . . .
H10A H 0.966618 -0.132703 0.679203 0.105 Uiso 1 1 calc R U . . .
H10B H 0.919553 -0.153835 0.739591 0.105 Uiso 1 1 calc R U . . .
H10C H 0.996560 -0.010633 0.720341 0.105 Uiso 1 1 calc R U . . .
C13A C 0.3456(12) 0.5324(11) 0.5660(5) 0.043(2) Uani 0.9 1 d D U P A 1
H13A H 0.398936 0.586230 0.594306 0.051 Uiso 0.9 1 calc R U P A 1
H13B H 0.380696 0.571228 0.531929 0.051 Uiso 0.9 1 calc R U P A 1
C8 C 0.3791(16) 0.1793(13) 0.7282(5) 0.074(4) Uani 1 1 d . . . . .
H8A H 0.430087 0.261269 0.743702 0.111 Uiso 1 1 calc R U . . .
H8B H 0.315663 0.130318 0.754997 0.111 Uiso 1 1 calc R U . . .
H8C H 0.305851 0.207296 0.699585 0.111 Uiso 1 1 calc R U . . .
C6 C 0.6709(15) -0.1954(10) 0.6228(4) 0.063(3) Uani 1 1 d . . . . .
H6A H 0.605482 -0.180429 0.591041 0.095 Uiso 1 1 calc R U . . .
H6B H 0.638227 -0.282555 0.639213 0.095 Uiso 1 1 calc R U . . .
H6C H 0.787759 -0.199097 0.613585 0.095 Uiso 1 1 calc R U . . .
C9 C 0.733(2) 0.1457(15) 0.7761(4) 0.088(5) Uani 1 1 d . . . . .
H9A H 0.853024 0.143128 0.776324 0.133 Uiso 1 1 calc R U . . .
H9B H 0.690499 0.100876 0.807836 0.133 Uiso 1 1 calc R U . . .
H9C H 0.695364 0.241848 0.775238 0.133 Uiso 1 1 calc R U . . .
P4B P 0.838(3) 0.161(3) 0.5812(9) 0.040(4) Uani 0.1 1 d . U P A 2
P5B P 0.658(3) 0.287(2) 0.5391(9) 0.040(4) Uani 0.1 1 d . U P A 2
P1B P 0.545(2) 0.309(2) 0.6129(8) 0.034(4) Uani 0.1 1 d D U P A 2
P2B P 0.701(4) 0.377(4) 0.6717(12) 0.038(5) Uani 0.1 1 d . U P A 2
P3B P 0.951(8) 0.264(10) 0.655(3) 0.035(6) Uani 0.1 1 d . U P A 2
C12B C 0.329(5) 0.364(8) 0.611(3) 0.044(10) Uani 0.1 1 d D U P A 2
H12C H 0.259154 0.292707 0.594471 0.053 Uiso 0.1 1 calc R U P A 2
H12D H 0.287434 0.385610 0.646149 0.053 Uiso 0.1 1 calc R U P A 2
C13B C 0.336(5) 0.493(10) 0.577(5) 0.044(9) Uani 0.1 1 d D U P A 2
H13C H 0.404203 0.564905 0.593777 0.052 Uiso 0.1 1 calc R U P A 2
H13D H 0.383401 0.471655 0.542052 0.052 Uiso 0.1 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P2A 2.317(4) . ?
Fe1 P3A 2.320(8) . ?
Fe1 P5A 2.322(2) . ?
Fe1 P4A 2.355(3) . ?
Fe1 C2 2.083(8) . ?
Fe1 C5 2.059(7) . ?
Fe1 C1 2.053(8) . ?
Fe1 C3 2.105(8) . ?
Fe1 C4 2.077(7) . ?
Fe1 P4B 2.16(2) . ?
Fe1 P1B 2.334(18) . ?
Fe1 P2B 2.47(4) . ?
Br1 C14 1.938(8) . ?
P1A P2A 2.142(3) . ?
P1A P5A 2.129(3) . ?
P1A C11 1.817(8) . ?
P1A C12A 1.842(9) . ?
P2A P3A 2.119(9) . ?
P3A P4A 2.143(11) . ?
P5A P4A 2.147(4) . ?
C2 C1 1.390(11) . ?
C2 C3 1.385(12) . ?
C2 C7 1.515(11) . ?
C5 C1 1.416(11) . ?
C5 C4 1.426(12) . ?
C5 C10 1.514(12) . ?
C1 C6 1.515(12) . ?
C3 C4 1.427(12) . ?
C3 C8 1.489(12) . ?
C4 C9 1.487(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11D 0.9800 . ?
C11 H11E 0.9800 . ?
C11 H11F 0.9800 . ?
C11 P5B 1.88(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A C13A 1.526(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 H14C 0.9900 . ?
C14 H14D 0.9900 . ?
C14 C13A 1.506(13) . ?
C14 C13B 1.50(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
P4B P5B 2.18(3) . ?
P4B P3B 2.33(8) . ?
P5B P1B 2.11(3) . ?
P1B P2B 2.07(4) . ?
P1B C12B 1.84(3) . ?
P2B P3B 2.34(8) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B C13B 1.52(3) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2A Fe1 P3A 54.4(3) . . ?
P2A Fe1 P5A 88.76(10) . . ?
P2A Fe1 P4A 93.56(13) . . ?
P3A Fe1 P5A 93.4(2) . . ?
P3A Fe1 P4A 54.6(3) . . ?
P5A Fe1 P4A 54.64(10) . . ?
C2 Fe1 P2A 127.4(3) . . ?
C2 Fe1 P3A 170.3(3) . . ?
C2 Fe1 P5A 96.1(2) . . ?
C2 Fe1 P4A 131.1(3) . . ?
C2 Fe1 C3 38.6(3) . . ?
C2 Fe1 P4B 131.4(7) . . ?
C2 Fe1 P1B 98.5(5) . . ?
C2 Fe1 P2B 125.9(8) . . ?
C5 Fe1 P2A 137.8(3) . . ?
C5 Fe1 P3A 105.2(3) . . ?
C5 Fe1 P5A 132.1(3) . . ?
C5 Fe1 P4A 102.2(2) . . ?
C5 Fe1 C2 66.9(3) . . ?
C5 Fe1 C3 67.0(3) . . ?
C5 Fe1 C4 40.3(4) . . ?
C5 Fe1 P4B 118.8(8) . . ?
C5 Fe1 P1B 160.8(5) . . ?
C5 Fe1 P2B 126.8(7) . . ?
C1 Fe1 P2A 165.3(2) . . ?
C1 Fe1 P3A 137.3(3) . . ?
C1 Fe1 P5A 98.2(2) . . ?
C1 Fe1 P4A 101.0(2) . . ?
C1 Fe1 C2 39.3(3) . . ?
C1 Fe1 C5 40.3(3) . . ?
C1 Fe1 C3 65.8(3) . . ?
C1 Fe1 C4 67.0(3) . . ?
C1 Fe1 P4B 110.9(8) . . ?
C1 Fe1 P1B 133.0(6) . . ?
C1 Fe1 P2B 158.1(7) . . ?
C3 Fe1 P2A 99.7(3) . . ?
C3 Fe1 P3A 134.1(3) . . ?
C3 Fe1 P5A 126.3(3) . . ?
C3 Fe1 P4A 166.7(3) . . ?
C3 Fe1 P4B 167.8(8) . . ?
C3 Fe1 P1B 93.8(5) . . ?
C3 Fe1 P2B 93.4(8) . . ?
C4 Fe1 P2A 103.6(3) . . ?
C4 Fe1 P3A 104.1(3) . . ?
C4 Fe1 P5A 162.3(2) . . ?
C4 Fe1 P4A 135.2(3) . . ?
C4 Fe1 C2 66.3(3) . . ?
C4 Fe1 C3 39.9(3) . . ?
C4 Fe1 P4B 151.2(8) . . ?
C4 Fe1 P1B 123.5(6) . . ?
C4 Fe1 P2B 92.9(7) . . ?
P4B Fe1 P1B 80.1(9) . . ?
P4B Fe1 P2B 90.9(10) . . ?
P1B Fe1 P2B 50.9(9) . . ?
P5A P1A P2A 98.89(14) . . ?
C11 P1A P2A 120.0(3) . . ?
C11 P1A P5A 117.8(4) . . ?
C11 P1A C12A 107.5(4) . . ?
C12A P1A P2A 106.6(3) . . ?
C12A P1A P5A 104.6(3) . . ?
P1A P2A Fe1 85.55(12) . . ?
P3A P2A Fe1 62.9(3) . . ?
P3A P2A P1A 99.1(3) . . ?
P2A P3A Fe1 62.7(2) . . ?
P2A P3A P4A 106.0(3) . . ?
P4A P3A Fe1 63.5(3) . . ?
P1A P5A Fe1 85.70(10) . . ?
P1A P5A P4A 99.49(14) . . ?
P4A P5A Fe1 63.45(9) . . ?
P3A P4A Fe1 61.9(2) . . ?
P3A P4A P5A 103.9(2) . . ?
P5A P4A Fe1 61.91(10) . . ?
C1 C2 Fe1 69.2(5) . . ?
C1 C2 C7 126.9(8) . . ?
C3 C2 Fe1 71.5(5) . . ?
C3 C2 C1 108.9(7) . . ?
C3 C2 C7 124.1(8) . . ?
C7 C2 Fe1 128.2(6) . . ?
C1 C5 Fe1 69.6(4) . . ?
C1 C5 C4 106.6(7) . . ?
C1 C5 C10 127.3(9) . . ?
C4 C5 Fe1 70.5(4) . . ?
C4 C5 C10 126.0(9) . . ?
C10 C5 Fe1 126.6(6) . . ?
C2 C1 Fe1 71.6(5) . . ?
C2 C1 C5 109.0(7) . . ?
C2 C1 C6 125.1(8) . . ?
C5 C1 Fe1 70.1(4) . . ?
C5 C1 C6 125.7(8) . . ?
C6 C1 Fe1 128.3(6) . . ?
C2 C3 Fe1 69.9(5) . . ?
C2 C3 C4 108.1(7) . . ?
C2 C3 C8 127.0(9) . . ?
C4 C3 Fe1 69.0(4) . . ?
C4 C3 C8 124.9(9) . . ?
C8 C3 Fe1 129.2(7) . . ?
C5 C4 Fe1 69.2(4) . . ?
C5 C4 C3 107.4(7) . . ?
C5 C4 C9 127.0(10) . . ?
C3 C4 Fe1 71.1(4) . . ?
C3 C4 C9 125.5(10) . . ?
C9 C4 Fe1 128.4(7) . . ?
P1A C11 H11A 109.5 . . ?
P1A C11 H11B 109.5 . . ?
P1A C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H11D C11 H11E 109.5 . . ?
H11D C11 H11F 109.5 . . ?
H11E C11 H11F 109.5 . . ?
P5B C11 H11D 109.5 . . ?
P5B C11 H11E 109.5 . . ?
P5B C11 H11F 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P1A C12A H12A 108.7 . . ?
P1A C12A H12B 108.7 . . ?
H12A C12A H12B 107.6 . . ?
C13A C12A P1A 114.1(7) . . ?
C13A C12A H12A 108.7 . . ?
C13A C12A H12B 108.7 . . ?
Br1 C14 H14A 109.5 . . ?
Br1 C14 H14B 109.5 . . ?
Br1 C14 H14C 105.3 . . ?
Br1 C14 H14D 105.3 . . ?
H14A C14 H14B 108.1 . . ?
H14C C14 H14D 106.0 . . ?
C13A C14 Br1 110.7(7) . . ?
C13A C14 H14A 109.5 . . ?
C13A C14 H14B 109.5 . . ?
C13B C14 Br1 128(3) . . ?
C13B C14 H14C 105.3 . . ?
C13B C14 H14D 105.3 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12A C13A H13A 109.8 . . ?
C12A C13A H13B 109.8 . . ?
C14 C13A C12A 109.2(8) . . ?
C14 C13A H13A 109.8 . . ?
C14 C13A H13B 109.8 . . ?
H13A C13A H13B 108.3 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Fe1 P4B P5B 97.0(13) . . ?
Fe1 P4B P3B 67(2) . . ?
P5B P4B P3B 115(3) . . ?
C11 P5B P4B 117.6(13) . . ?
C11 P5B P1B 100.2(12) . . ?
P1B P5B P4B 84.8(11) . . ?
P5B P1B Fe1 93.9(10) . . ?
P2B P1B Fe1 67.9(11) . . ?
P2B P1B P5B 114.4(14) . . ?
C12B P1B Fe1 136(2) . . ?
C12B P1B P5B 115(3) . . ?
C12B P1B P2B 121(3) . . ?
P1B P2B Fe1 61.1(11) . . ?
P1B P2B P3B 105(3) . . ?
P3B P2B Fe1 62(2) . . ?
P4B P3B Fe1 53.1(17) . . ?
P4B P3B P2B 90(2) . . ?
P2B P3B Fe1 61.4(19) . . ?
P1B C12B H12C 111.2 . . ?
P1B C12B H12D 111.2 . . ?
H12C C12B H12D 109.1 . . ?
C13B C12B P1B 103(3) . . ?
C13B C12B H12C 111.2 . . ?
C13B C12B H12D 111.2 . . ?
C14 C13B C12B 106(4) . . ?
C14 C13B H13C 110.4 . . ?
C14 C13B H13D 110.4 . . ?
C12B C13B H13C 110.4 . . ?
C12B C13B H13D 110.4 . . ?
H13C C13B H13D 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 C2 C1 C5 60.4(5) . . . . ?
Fe1 C2 C1 C6 -124.4(8) . . . . ?
Fe1 C2 C3 C4 -58.5(5) . . . . ?
Fe1 C2 C3 C8 124.5(10) . . . . ?
Fe1 C5 C1 C2 -61.3(6) . . . . ?
Fe1 C5 C1 C6 123.5(8) . . . . ?
Fe1 C5 C4 C3 61.2(5) . . . . ?
Fe1 C5 C4 C9 -123.0(10) . . . . ?
Fe1 C3 C4 C5 -59.9(5) . . . . ?
Fe1 C3 C4 C9 124.2(9) . . . . ?
Fe1 P1B C12B C13B -179(6) . . . . ?
Br1 C14 C13A C12A -168.9(7) . . . . ?
Br1 C14 C13B C12B 159(5) . . . . ?
P1A C12A C13A C14 -172.8(7) . . . . ?
P2A P1A C12A C13A 87.7(7) . . . . ?
P5A P1A C12A C13A -168.2(7) . . . . ?
C2 C3 C4 Fe1 59.1(6) . . . . ?
C2 C3 C4 C5 -0.8(9) . . . . ?
C2 C3 C4 C9 -176.7(9) . . . . ?
C1 C2 C3 Fe1 59.3(5) . . . . ?
C1 C2 C3 C4 0.8(9) . . . . ?
C1 C2 C3 C8 -176.2(9) . . . . ?
C1 C5 C4 Fe1 -60.6(5) . . . . ?
C1 C5 C4 C3 0.6(8) . . . . ?
C1 C5 C4 C9 176.4(9) . . . . ?
C3 C2 C1 Fe1 -60.8(6) . . . . ?
C3 C2 C1 C5 -0.4(9) . . . . ?
C3 C2 C1 C6 174.8(8) . . . . ?
C4 C5 C1 Fe1 61.2(5) . . . . ?
C4 C5 C1 C2 -0.1(9) . . . . ?
C4 C5 C1 C6 -175.3(8) . . . . ?
C11 P1A C12A C13A -42.2(8) . . . . ?
C7 C2 C1 Fe1 122.8(8) . . . . ?
C7 C2 C1 C5 -176.9(8) . . . . ?
C7 C2 C1 C6 -1.6(13) . . . . ?
C7 C2 C3 Fe1 -124.1(8) . . . . ?
C7 C2 C3 C4 177.3(8) . . . . ?
C7 C2 C3 C8 0.4(14) . . . . ?
C10 C5 C1 Fe1 -121.2(8) . . . . ?
C10 C5 C1 C2 177.6(8) . . . . ?
C10 C5 C1 C6 2.4(13) . . . . ?
C10 C5 C4 Fe1 121.7(8) . . . . ?
C10 C5 C4 C3 -177.1(8) . . . . ?
C10 C5 C4 C9 -1.3(14) . . . . ?
C8 C3 C4 Fe1 -123.9(9) . . . . ?
C8 C3 C4 C5 176.2(8) . . . . ?
C8 C3 C4 C9 0.3(14) . . . . ?
P5B P1B C12B C13B -53(8) . . . . ?
P1B C12B C13B C14 178(7) . . . . ?
P2B P1B C12B C13B 91(7) . . . . ?

_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 1.382
_oxdiff_exptl_absorpt_empirical_full_min 0.709
####################################################################### 
# 
# 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_fr200_ganz_mp_abs_gaus
_database_code_depnum_ccdc_archive 'CCDC 2247948'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-03-11 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_audit_creation_date             2020-05-14
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.05.07 svn.rd67b107b for OlexSys, GUI svn.r6105)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H64 Fe2 K O6 P10, C20 H40 K O8'
_chemical_formula_sum            'C68 H104 Fe2 K2 O14 P10'
_chemical_formula_weight         1645.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C304 H480 Fe8 K8 O56 P40 '
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'
K K 0.3868 1.0657 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.3442(5)
_cell_length_b                   26.2921(5)
_cell_length_c                   15.0828(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.721(2)
_cell_angle_gamma                90
_cell_volume                     8012.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15813
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.6420
_cell_measurement_theta_min      3.9720
_shelx_estimated_absorpt_T_max   0.546
_shelx_estimated_absorpt_T_min   0.210
_exptl_absorpt_coefficient_mu    6.192
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.255
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.54a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 11 -2 0.0616
9 -11 2 0.0897
2 17 2 0.1646
12 1 4 0.1398
-3 -16 -2 0.1752
-11 -3 -4 0.1207
7 5 -8 0.0456
-7 -2 9 0.0542
8 9 -7 0.0711
0 -13 -7 0.1537
9 3 -8 0.0483
-4 -5 9 0.0495
3 8 -8 0.0385
-2 -6 9 0.0507
1 4 9 0.1308
-3 -12 -7 0.1522
-3 11 -7 0.0484
-6 0 -8 0.1050
-12 7 3 0.0654
12 -8 -3 0.0823
11 -5 -6 0.0665
-12 3 5 0.0561
3 -9 8 0.0647
5 0 9 0.1096

_exptl_crystal_size_max          0.366
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.111
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-9.2933 11.0418 -2.0386 -0.4718 -0.8346 0.2843
9.4951 -10.6611 2.1297 0.4757 0.8415 -0.2562
1.5032 16.6376 1.7207 -0.1122 -0.1987 0.9736
11.5883 0.7668 3.6395 0.4396 0.7774 0.4499
-2.6058 -16.2517 -2.0323 0.0657 0.1164 -0.9910
-11.3397 -2.8893 -3.7229 -0.4083 -0.7220 -0.5586
7.2737 4.7797 -8.2789 -0.8357 0.5118 0.1992
-6.7612 -2.4043 8.8286 0.8520 -0.5218 -0.0435
7.7511 9.0428 -6.6274 -0.7450 0.4561 0.4868
-0.3185 -12.6023 -6.5250 -0.4202 0.2576 -0.8701
9.2330 2.8393 -7.5655 -0.7153 0.6783 0.1682
-3.6578 -4.6321 9.2819 0.9615 -0.2663 -0.0676
2.6910 8.3360 -8.4846 -0.9567 0.1256 0.2627
-2.0881 -6.0049 9.1536 0.9862 -0.1295 -0.1034
0.7195 4.3197 9.3316 0.8449 -0.1111 0.5233
-2.8453 -11.6142 -6.5638 -0.4624 0.0609 -0.8846
-2.7934 11.2521 -6.7711 -0.8856 -0.3315 0.3253
-5.6725 -0.4364 -8.2868 -0.8520 -0.3187 -0.4153
-11.7819 7.1071 2.7189 0.0434 -0.9876 0.1508
11.5538 -7.6411 -2.7928 -0.0431 0.9814 -0.1873
10.7910 -5.1865 -5.7002 -0.3779 0.9115 -0.1625
-11.5788 2.8330 5.3953 0.3829 -0.9237 0.0080
2.7118 -9.1104 7.7401 0.9422 0.2793 -0.1851
4.7858 -0.2827 8.6475 0.8927 0.2648 0.3646

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0593
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            41460
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.362
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -125.00 -79.00   1.00   37.50    --  -44.12 -99.00 -90.00   46
  2  ω   -114.00 -19.00   1.00   37.50    --  -44.12 -57.00 -90.00   95
  3  ω   -114.00 -19.00   1.00   37.50    --  -44.12 -57.00-180.00   95
  4  ω    -98.00  -2.00   1.00   37.50    --  -44.12 125.00 -90.00   96
  5  ω     21.00 109.00   1.00   90.00    --  104.50 -94.00-120.00   88
  6  ω     80.00 175.00   1.00   90.00    --  104.50  45.00 150.00   95
  7  ω     21.00 109.00   1.00   90.00    --  104.50 -94.00  30.00   88
  8  ω     30.00 136.00   1.00   90.00    --  104.50 -77.00 -90.00  106
  9  ω     34.00 129.00   1.00   90.00    --  104.50 -45.00   0.00   95
 10  ω     31.00 129.00   1.00   90.00    --  104.50 -30.00-150.00   98
 11  ω   -116.00 -91.00   1.00   37.50    --  -44.62 -37.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0083062000
_diffrn_orient_matrix_UB_12      -0.0176367000
_diffrn_orient_matrix_UB_13      0.0980602000
_diffrn_orient_matrix_UB_21      0.0711694000
_diffrn_orient_matrix_UB_22      -0.0174072000
_diffrn_orient_matrix_UB_23      -0.0093360000
_diffrn_orient_matrix_UB_31      0.0260456000
_diffrn_orient_matrix_UB_32      0.0531163000
_diffrn_orient_matrix_UB_33      0.0294859000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'GV50 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10664
_reflns_number_total             14019
_reflns_odcompleteness_completeness 98.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.54a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         14019
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0754
_refine_ls_restrained_S_all      1.079
_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)+(0.0661P)²+30.2003P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.1963
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C70-C69 \\sim C72-C71 \\sim C69-C68 \\sim C68-C67 \\sim C66-C65 \\sim C71-C66
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1B \\sim P1A \\sim P5A \\sim P5B \\sim P4A \\sim P4B \\sim P3A \\sim P3B \\sim
P2B \\sim P2A: within 2.3A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2.3A
P6B \\sim P6A \\sim P10B \\sim P10A \\sim P9A \\sim P9B \\sim P7B \\sim P7A
\\sim P8A \\sim P8B: within 2.3A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2.3A
C68 \\sim C71 \\sim C69 \\sim C72: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
4. Others
 Fixed Sof: P2A(0.92) P1A(0.92) P6A(0.94) P7A(0.94) P5A(0.92) P10A(0.94)
 P8A(0.94) P9A(0.94) P3A(0.92) P4A(0.92) O14A(0.5) C67(0.5) H67A(0.5) H67B(0.5)
 C68(0.5) H68A(0.5) H68B(0.5) C69(0.5) H69A(0.5) H69B(0.5) C70(0.5) H70A(0.5)
 H70B(0.5) O14B(0.5) C65(0.5) H65A(0.5) H65B(0.5) C66(0.5) H66A(0.5) H66B(0.5)
 C71(0.5) H71A(0.5) H71B(0.5) C72(0.5) H72A(0.5) H72B(0.5) P8B(0.06) P7B(0.06)
 P6B(0.06) P10B(0.06) P9B(0.06) P4B(0.08) P3B(0.08) P2B(0.08) P1B(0.08)
 P5B(0.08)
5.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C22(H22A,H22B), C23(H23A,H23B), C58(H58A,H58B), C27(H27A,
 H27B), C28(H28A,H28B), C21(H21A,H21B), C20(H20A,H20B), C29(H29A,H29B),
 C24(H24A,H24B), C25(H25A,H25B), C59(H59A,H59B), C19(H19A,H19B), C51(H51A,H51B),
  C57(H57A,H57B), C30(H30A,H30B), C53(H53A,H53B), C55(H55A,H55B), C49(H49A,
 H49B), C56(H56A,H56B), C60(H60A,H60B), C54(H54A,H54B), C52(H52A,H52B),
 C63(H63A,H63B), C50(H50A,H50B), C61(H61A,H61B), C62(H62A,H62B), C64(H64A,H64B),
  C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B), C65(H65A,
 H65B), C66(H66A,H66B), C71(H71A,H71B), C72(H72A,H72B)
5.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C36(H36), C37(H37), C18(H18), C17(H17), C35(H35), C34(H34),
 C14(H14), C15(H15), C16(H16)
5.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C44(H44A,H44B,H44C), C48(H48A,H48B,H48C), C46(H46A,H46B,
 H46C), C47(H47A,H47B,H47C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C8(H8A,H8B,
 H8C), C9(H9A,H9B,H9C), C7(H7A,H7B,H7C)
;
_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
Fe2 Fe 0.25899(4) 0.62227(3) -0.26123(6) 0.0270(2) Uani 1 1 d . . . . .
Fe1 Fe 0.75446(4) 0.61964(3) 0.80045(6) 0.0280(2) Uani 1 1 d . . . . .
K2 K 0.00397(6) 0.62614(4) 0.27009(9) 0.0332(3) Uani 1 1 d . . . . .
K1 K 0.50573(6) 0.62584(4) 0.26522(8) 0.0345(3) Uani 1 1 d . . . . .
P2A P 0.68300(16) 0.57055(9) 0.7042(3) 0.0397(7) Uani 0.92 1 d . U P A 1
P1A P 0.75797(16) 0.56479(9) 0.6162(2) 0.0384(6) Uani 0.92 1 d . U P A 1
P6A P 0.24061(9) 0.65833(8) -0.07148(12) 0.0392(4) Uani 0.94 1 d . U P B 1
P7A P 0.30742(11) 0.68399(7) -0.16396(13) 0.0398(5) Uani 0.94 1 d . U P B 1
P5A P 0.81728(10) 0.62503(9) 0.68223(13) 0.0408(4) Uani 0.92 1 d . U P A 1
P10A P 0.22108(9) 0.58590(7) -0.13733(11) 0.0425(4) Uani 0.94 1 d . U P B 1
P8A P 0.36880(9) 0.62213(9) -0.19553(12) 0.0446(4) Uani 0.94 1 d . U P B 1
P9A P 0.31222(12) 0.55658(7) -0.17478(12) 0.0469(5) Uani 0.94 1 d . U P B 1
P3A P 0.66078(11) 0.65140(10) 0.71720(15) 0.0492(6) Uani 0.92 1 d . U P A 1
P4A P 0.75204(14) 0.68728(7) 0.69950(14) 0.0529(5) Uani 0.92 1 d . U P A 1
O2 O 0.55443(19) 0.62301(13) 0.4416(3) 0.0333(9) Uani 1 1 d . . . . .
O4 O 0.49347(19) 0.53433(13) 0.1676(3) 0.0337(9) Uani 1 1 d . . . . .
O11 O -0.08135(19) 0.54726(14) 0.2059(3) 0.0364(9) Uani 1 1 d . . . . .
O3 O 0.51421(19) 0.53065(14) 0.3571(3) 0.0339(9) Uani 1 1 d . . . . .
O6 O 0.49992(19) 0.71989(14) 0.1733(3) 0.0357(9) Uani 1 1 d . . . . .
O12 O 0.05065(19) 0.52638(14) 0.2856(3) 0.0367(9) Uani 1 1 d . . . . .
O5 O 0.46244(19) 0.62808(13) 0.0870(3) 0.0353(9) Uani 1 1 d . . . . .
O9 O -0.0432(2) 0.72609(14) 0.2593(3) 0.0404(10) Uani 1 1 d . . . . .
O1 O 0.52199(19) 0.71792(14) 0.3634(3) 0.0368(9) Uani 1 1 d . . . . .
O10 O -0.11457(19) 0.64677(15) 0.1605(3) 0.0407(10) Uani 1 1 d . . . . .
O7 O 0.1222(2) 0.60623(15) 0.3798(3) 0.0413(10) Uani 1 1 d . . . . .
O8 O 0.0888(2) 0.70507(14) 0.3349(3) 0.0423(10) Uani 1 1 d . . . . .
O13 O -0.0458(2) 0.58893(19) 0.4203(3) 0.0531(12) Uani 1 1 d . . . . .
C39 C 0.2622(3) 0.6001(2) -0.3915(3) 0.0275(11) Uani 1 1 d . . . . .
C40 C 0.2657(3) 0.6539(2) -0.3856(3) 0.0306(12) Uani 1 1 d . . . . .
C1 C 0.8195(3) 0.6464(2) 0.9070(4) 0.0372(13) Uani 1 1 d . . . . .
C5 C 0.7521(3) 0.6526(2) 0.9244(4) 0.0353(13) Uani 1 1 d . . . . .
C26 C 0.4704(3) 0.5835(2) 0.0348(4) 0.0384(13) Uani 1 1 d . . . . .
H26A H 0.517132 0.580094 0.023247 0.046 Uiso 1 1 calc R U . . .
H26B H 0.442322 0.585852 -0.023218 0.046 Uiso 1 1 calc R U . . .
C13 C 0.6971(3) 0.6124(2) 0.3376(4) 0.0340(13) Uani 1 1 d . . . . .
C22 C 0.5606(3) 0.5329(2) 0.4355(4) 0.0328(12) Uani 1 1 d . . . . .
H22A H 0.606029 0.535983 0.418644 0.039 Uiso 1 1 calc R U . . .
H22B H 0.558153 0.501301 0.470584 0.039 Uiso 1 1 calc R U . . .
C33 C 0.3235(3) 0.6366(2) 0.2092(4) 0.0340(12) Uani 1 1 d . . . . .
C23 C 0.5267(3) 0.4886(2) 0.3016(4) 0.0374(13) Uani 1 1 d . . . . .
H23A H 0.521058 0.456303 0.333723 0.045 Uiso 1 1 calc R U . . .
H23B H 0.572770 0.490136 0.286774 0.045 Uiso 1 1 calc R U . . .
C38 C 0.3391(3) 0.6792(2) 0.2633(4) 0.0345(13) Uani 1 1 d . . . . .
H38 H 0.331969 0.712378 0.239284 0.041 Uiso 1 1 calc R U . . .
C58 C -0.0014(3) 0.4903(2) 0.2772(4) 0.0390(14) Uani 1 1 d . . . . .
H58A H -0.025868 0.492112 0.330134 0.047 Uiso 1 1 calc R U . . .
H58B H 0.017063 0.455620 0.274004 0.047 Uiso 1 1 calc R U . . .
C43 C 0.2009(3) 0.5846(2) -0.3636(4) 0.0331(12) Uani 1 1 d . . . . .
C27 C 0.4706(3) 0.6741(2) 0.0392(4) 0.0372(13) Uani 1 1 d . . . . .
H27A H 0.441243 0.673840 -0.017993 0.045 Uiso 1 1 calc R U . . .
H27B H 0.516949 0.677003 0.025618 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3746(3) 0.6249(2) 0.3879(4) 0.0381(13) Uani 1 1 d . . . . .
H36 H 0.392626 0.620892 0.448466 0.046 Uiso 1 1 calc R U . . .
C28 C 0.4541(3) 0.7179(2) 0.0940(4) 0.0367(13) Uani 1 1 d . . . . .
H28A H 0.456560 0.749861 0.059735 0.044 Uiso 1 1 calc R U . . .
H28B H 0.408514 0.714280 0.109857 0.044 Uiso 1 1 calc R U . . .
C21 C 0.5456(3) 0.5778(2) 0.4909(4) 0.0364(13) Uani 1 1 d . . . . .
H21A H 0.499475 0.575714 0.505426 0.044 Uiso 1 1 calc R U . . .
H21B H 0.575639 0.578031 0.547499 0.044 Uiso 1 1 calc R U . . .
C42 C 0.1677(3) 0.6290(2) -0.3386(4) 0.0340(13) Uani 1 1 d . . . . .
C45 C 0.3204(3) 0.6874(2) -0.4121(4) 0.0389(14) Uani 1 1 d . . . . .
H45A H 0.324098 0.717887 -0.374513 0.058 Uiso 1 1 calc R U . . .
H45B H 0.310235 0.697355 -0.474845 0.058 Uiso 1 1 calc R U . . .
H45C H 0.362310 0.668674 -0.404236 0.058 Uiso 1 1 calc R U . . .
C20 C 0.5483(3) 0.6675(2) 0.4937(4) 0.0365(13) Uani 1 1 d . . . . .
H20A H 0.577651 0.664991 0.550734 0.044 Uiso 1 1 calc R U . . .
H20B H 0.502115 0.671113 0.507541 0.044 Uiso 1 1 calc R U . . .
C37 C 0.3648(3) 0.6731(2) 0.3515(4) 0.0380(13) Uani 1 1 d . . . . .
H37 H 0.375782 0.702166 0.387603 0.046 Uiso 1 1 calc R U . . .
C29 C 0.4892(3) 0.7630(2) 0.2280(4) 0.0393(14) Uani 1 1 d . . . . .
H29A H 0.443325 0.762473 0.243897 0.047 Uiso 1 1 calc R U . . .
H29B H 0.495419 0.794800 0.194880 0.047 Uiso 1 1 calc R U . . .
C18 C 0.6752(3) 0.5763(2) 0.2739(4) 0.0366(13) Uani 1 1 d . . . . .
H18 H 0.675045 0.541349 0.289917 0.044 Uiso 1 1 calc R U . . .
C24 C 0.4797(3) 0.4902(2) 0.2183(4) 0.0370(13) Uani 1 1 d . . . . .
H24A H 0.484620 0.459146 0.182593 0.044 Uiso 1 1 calc R U . . .
H24B H 0.433666 0.491675 0.233238 0.044 Uiso 1 1 calc R U . . .
C12 C 0.7160(3) 0.5971(2) 0.4284(4) 0.0387(14) Uani 1 1 d . . . . .
C25 C 0.4506(3) 0.5388(2) 0.0861(4) 0.0367(13) Uani 1 1 d . . . . .
H25A H 0.404291 0.542950 0.099180 0.044 Uiso 1 1 calc R U . . .
H25B H 0.453067 0.507462 0.050187 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2993(3) 0.6433(2) 0.1167(4) 0.0402(14) Uani 1 1 d . . . . .
C2 C 0.8297(3) 0.5935(2) 0.8952(4) 0.0404(14) Uani 1 1 d . . . . .
C4 C 0.7226(3) 0.6037(2) 0.9225(4) 0.0395(14) Uani 1 1 d . . . . .
C59 C 0.0934(3) 0.5191(2) 0.3671(4) 0.0415(15) Uani 1 1 d . . . . .
H59A H 0.111557 0.484120 0.369286 0.050 Uiso 1 1 calc R U . . .
H59B H 0.068109 0.523713 0.418748 0.050 Uiso 1 1 calc R U . . .
C19 C 0.5671(3) 0.7126(2) 0.4419(4) 0.0387(14) Uani 1 1 d . . . . .
H19A H 0.566389 0.743668 0.478866 0.046 Uiso 1 1 calc R U . . .
H19B H 0.612540 0.708117 0.425744 0.046 Uiso 1 1 calc R U . . .
C41 C 0.2073(3) 0.6718(2) -0.3528(4) 0.0353(13) Uani 1 1 d . . . . .
C44 C 0.3121(3) 0.5649(2) -0.4259(4) 0.0378(13) Uani 1 1 d . . . . .
H44A H 0.356858 0.577603 -0.407571 0.057 Uiso 1 1 calc R U . . .
H44B H 0.304223 0.563430 -0.491220 0.057 Uiso 1 1 calc R U . . .
H44C H 0.307420 0.530736 -0.401320 0.057 Uiso 1 1 calc R U . . .
C3 C 0.7700(3) 0.5674(2) 0.9059(4) 0.0432(15) Uani 1 1 d . . . . .
C51 C 0.0089(3) 0.7624(2) 0.2670(5) 0.0443(15) Uani 1 1 d . . . . .
H51A H -0.009633 0.796997 0.271502 0.053 Uiso 1 1 calc R U . . .
H51B H 0.032284 0.761140 0.212998 0.053 Uiso 1 1 calc R U . . .
C11 C 0.7300(3) 0.5851(2) 0.5054(4) 0.0383(14) Uani 1 1 d . . . . .
C57 C -0.0475(3) 0.5012(2) 0.1942(4) 0.0387(14) Uani 1 1 d . . . . .
H57A H -0.022143 0.504061 0.142339 0.046 Uiso 1 1 calc R U . . .
H57B H -0.079742 0.473066 0.182742 0.046 Uiso 1 1 calc R U . . .
C17 C 0.6537(3) 0.5907(2) 0.1873(4) 0.0438(15) Uani 1 1 d . . . . .
H17 H 0.639001 0.565588 0.144171 0.053 Uiso 1 1 calc R U . . .
C48 C 0.1750(3) 0.5309(2) -0.3630(4) 0.0383(13) Uani 1 1 d . . . . .
H48A H 0.211084 0.506975 -0.369278 0.057 Uiso 1 1 calc R U . . .
H48B H 0.139955 0.526315 -0.412800 0.057 Uiso 1 1 calc R U . . .
H48C H 0.156990 0.524440 -0.306542 0.057 Uiso 1 1 calc R U . . .
C30 C 0.5374(3) 0.7611(2) 0.3111(4) 0.0429(15) Uani 1 1 d . . . . .
H30A H 0.583119 0.758042 0.295230 0.051 Uiso 1 1 calc R U . . .
H30B H 0.534439 0.792720 0.346027 0.051 Uiso 1 1 calc R U . . .
C35 C 0.3579(3) 0.5825(2) 0.3350(4) 0.0409(14) Uani 1 1 d . . . . .
H35 H 0.363807 0.549463 0.360036 0.049 Uiso 1 1 calc R U . . .
C31 C 0.2801(3) 0.6492(3) 0.0394(4) 0.0441(15) Uani 1 1 d . . . . .
C34 C 0.3330(3) 0.5881(2) 0.2468(4) 0.0422(15) Uani 1 1 d . . . . .
H34 H 0.322143 0.558803 0.211084 0.051 Uiso 1 1 calc R U . . .
C53 C -0.0885(3) 0.7340(2) 0.1813(5) 0.0475(16) Uani 1 1 d . . . . .
H53A H -0.064727 0.732027 0.127776 0.057 Uiso 1 1 calc R U . . .
H53B H -0.108195 0.768413 0.183218 0.057 Uiso 1 1 calc R U . . .
C55 C -0.1628(3) 0.6072(2) 0.1511(4) 0.0421(15) Uani 1 1 d . . . . .
H55A H -0.197582 0.615197 0.101602 0.051 Uiso 1 1 calc R U . . .
H55B H -0.183866 0.603830 0.206731 0.051 Uiso 1 1 calc R U . . .
C14 C 0.6986(3) 0.6631(2) 0.3117(5) 0.0493(17) Uani 1 1 d . . . . .
H14 H 0.714646 0.688186 0.354125 0.059 Uiso 1 1 calc R U . . .
C49 C 0.1709(3) 0.6448(2) 0.3844(5) 0.0482(16) Uani 1 1 d . . . . .
H49A H 0.189156 0.647453 0.326550 0.058 Uiso 1 1 calc R U . . .
H49B H 0.207532 0.636459 0.431232 0.058 Uiso 1 1 calc R U . . .
C46 C 0.1882(3) 0.7264(2) -0.3415(4) 0.0392(14) Uani 1 1 d . . . . .
H46A H 0.169686 0.730444 -0.284860 0.059 Uiso 1 1 calc R U . . .
H46B H 0.155108 0.736360 -0.390940 0.059 Uiso 1 1 calc R U . . .
H46C H 0.227476 0.748041 -0.341495 0.059 Uiso 1 1 calc R U . . .
C56 C -0.1293(3) 0.5591(2) 0.1323(4) 0.0442(15) Uani 1 1 d . . . . .
H56A H -0.162239 0.531305 0.122890 0.053 Uiso 1 1 calc R U . . .
H56B H -0.107489 0.562742 0.077314 0.053 Uiso 1 1 calc R U . . .
C15 C 0.6769(4) 0.6775(2) 0.2251(5) 0.0527(18) Uani 1 1 d . . . . .
H15 H 0.678265 0.712232 0.208251 0.063 Uiso 1 1 calc R U . . .
C60 C 0.1485(3) 0.5569(2) 0.3713(5) 0.0437(15) Uani 1 1 d . . . . .
H60A H 0.181615 0.549395 0.423123 0.052 Uiso 1 1 calc R U . . .
H60B H 0.170649 0.554786 0.316418 0.052 Uiso 1 1 calc R U . . .
C54 C -0.1419(3) 0.6952(2) 0.1751(5) 0.0467(16) Uani 1 1 d . . . . .
H54A H -0.162846 0.694743 0.231091 0.056 Uiso 1 1 calc R U . . .
H54B H -0.176230 0.703630 0.125278 0.056 Uiso 1 1 calc R U . . .
C52 C 0.0563(3) 0.7516(2) 0.3473(4) 0.0455(16) Uani 1 1 d . . . . .
H52A H 0.089146 0.779379 0.356823 0.055 Uiso 1 1 calc R U . . .
H52B H 0.032297 0.749367 0.400607 0.055 Uiso 1 1 calc R U . . .
C47 C 0.1003(3) 0.6312(2) -0.3066(5) 0.0431(15) Uani 1 1 d . . . . .
H47A H 0.084773 0.596583 -0.296810 0.065 Uiso 1 1 calc R U . . .
H47B H 0.069143 0.648107 -0.351745 0.065 Uiso 1 1 calc R U . . .
H47C H 0.103013 0.650337 -0.250564 0.065 Uiso 1 1 calc R U . . .
C16 C 0.6533(3) 0.6415(3) 0.1631(5) 0.0501(17) Uani 1 1 d . . . . .
H16 H 0.636870 0.651407 0.104049 0.060 Uiso 1 1 calc R U . . .
C63 C -0.1146(4) 0.6554(3) 0.4542(5) 0.0575(19) Uani 1 1 d . . . . .
H63A H -0.115395 0.679528 0.403695 0.069 Uiso 1 1 calc R U . . .
H63B H -0.153174 0.662067 0.486947 0.069 Uiso 1 1 calc R U . . .
C50 C 0.1397(3) 0.6936(2) 0.4056(5) 0.0517(17) Uani 1 1 d . . . . .
H50A H 0.120598 0.690721 0.462820 0.062 Uiso 1 1 calc R U . . .
H50B H 0.173191 0.721074 0.411340 0.062 Uiso 1 1 calc R U . . .
C61 C -0.0153(4) 0.6096(3) 0.5025(5) 0.0536(18) Uani 1 1 d . . . . .
H61A H 0.032432 0.615528 0.499514 0.064 Uiso 1 1 calc R U . . .
H61B H -0.020254 0.586074 0.552477 0.064 Uiso 1 1 calc R U . . .
C62 C -0.0500(4) 0.6591(3) 0.5157(5) 0.0575(19) Uani 1 1 d . . . . .
H62A H -0.023279 0.688260 0.499008 0.069 Uiso 1 1 calc R U . . .
H62B H -0.058518 0.663074 0.578603 0.069 Uiso 1 1 calc R U . . .
C64 C -0.1140(3) 0.6004(3) 0.4220(5) 0.0558(18) Uani 1 1 d . . . . .
H64A H -0.134019 0.577518 0.463599 0.067 Uiso 1 1 calc R U . . .
H64B H -0.138766 0.596992 0.361784 0.067 Uiso 1 1 calc R U . . .
C6 C 0.8701(4) 0.6877(3) 0.9055(5) 0.064(2) Uani 1 1 d . . . . .
H6A H 0.847905 0.719896 0.888035 0.096 Uiso 1 1 calc R U . . .
H6B H 0.900840 0.679025 0.862424 0.096 Uiso 1 1 calc R U . . .
H6C H 0.894688 0.691312 0.965045 0.096 Uiso 1 1 calc R U . . .
C10 C 0.7202(4) 0.7017(3) 0.9447(5) 0.060(2) Uani 1 1 d . . . . .
H10A H 0.724494 0.706826 1.009463 0.090 Uiso 1 1 calc R U . . .
H10B H 0.673168 0.700734 0.921248 0.090 Uiso 1 1 calc R U . . .
H10C H 0.741865 0.729715 0.916684 0.090 Uiso 1 1 calc R U . . .
C8 C 0.7602(4) 0.5110(3) 0.9050(5) 0.067(2) Uani 1 1 d . . . . .
H8A H 0.713414 0.503255 0.887304 0.100 Uiso 1 1 calc R U . . .
H8B H 0.773789 0.497312 0.964729 0.100 Uiso 1 1 calc R U . . .
H8C H 0.787067 0.495570 0.862267 0.100 Uiso 1 1 calc R U . . .
C9 C 0.6520(4) 0.5915(4) 0.9380(5) 0.068(2) Uani 1 1 d . . . . .
H9A H 0.651794 0.576330 0.997299 0.102 Uiso 1 1 calc R U . . .
H9B H 0.632936 0.567504 0.892425 0.102 Uiso 1 1 calc R U . . .
H9C H 0.625785 0.622866 0.934341 0.102 Uiso 1 1 calc R U . . .
C7 C 0.8929(4) 0.5680(3) 0.8753(5) 0.063(2) Uani 1 1 d . . . . .
H7A H 0.918925 0.591859 0.843662 0.095 Uiso 1 1 calc R U . . .
H7B H 0.882087 0.537975 0.838009 0.095 Uiso 1 1 calc R U . . .
H7C H 0.918636 0.557685 0.931417 0.095 Uiso 1 1 calc R U . . .
O14A O 0.0504(5) 0.6617(4) 0.1102(9) 0.049(2) Uani 0.5 1 d . . P C 1
C67 C 0.0223(7) 0.6355(6) 0.0309(12) 0.056(4) Uani 0.5 1 d D . P C 1
H67A H 0.024913 0.656882 -0.022634 0.067 Uiso 0.5 1 calc R U P C 1
H67B H -0.024707 0.626930 0.034689 0.067 Uiso 0.5 1 calc R U P C 1
C68 C 0.0624(8) 0.5886(6) 0.0265(14) 0.059(3) Uani 0.5 1 d D U P C 1
H68A H 0.074982 0.583557 -0.034334 0.071 Uiso 0.5 1 calc R U P C 1
H68B H 0.037467 0.558363 0.043058 0.071 Uiso 0.5 1 calc R U P C 1
C69 C 0.1228(12) 0.5969(8) 0.0925(13) 0.058(4) Uani 0.5 1 d D U P C 1
H69A H 0.121534 0.575251 0.146001 0.070 Uiso 0.5 1 calc R U P C 1
H69B H 0.163737 0.589305 0.065332 0.070 Uiso 0.5 1 calc R U P C 1
C70 C 0.1192(7) 0.6520(5) 0.1157(9) 0.046(3) Uani 0.5 1 d D . P C 1
H70A H 0.141147 0.658651 0.176690 0.055 Uiso 0.5 1 calc R U P C 1
H70B H 0.140110 0.673347 0.072768 0.055 Uiso 0.5 1 calc R U P C 1
O14B O 0.0735(7) 0.6334(5) 0.1322(8) 0.065(3) Uani 0.5 1 d . . P C 2
C65 C 0.0591(14) 0.6604(7) 0.0489(12) 0.088(8) Uani 0.5 1 d D . P C 2
H65A H 0.093301 0.686573 0.043116 0.106 Uiso 0.5 1 calc R U P C 2
H65B H 0.015533 0.677499 0.046437 0.106 Uiso 0.5 1 calc R U P C 2
C66 C 0.0583(7) 0.6228(4) -0.0243(10) 0.051(3) Uani 0.5 1 d D . P C 2
H66A H 0.087284 0.633812 -0.069106 0.061 Uiso 0.5 1 calc R U P C 2
H66B H 0.012874 0.617735 -0.054366 0.061 Uiso 0.5 1 calc R U P C 2
C71 C 0.0843(9) 0.5750(6) 0.0223(11) 0.054(3) Uani 0.5 1 d D U P C 2
H71A H 0.048006 0.550391 0.027315 0.065 Uiso 0.5 1 calc R U P C 2
H71B H 0.118203 0.558647 -0.010224 0.065 Uiso 0.5 1 calc R U P C 2
C72 C 0.1136(13) 0.5926(9) 0.1121(12) 0.056(4) Uani 0.5 1 d D U P C 2
H72A H 0.112878 0.565128 0.156846 0.067 Uiso 0.5 1 calc R U P C 2
H72B H 0.159938 0.603887 0.110742 0.067 Uiso 0.5 1 calc R U P C 2
P8B P 0.3471(16) 0.5926(12) -0.1865(17) 0.039(4) Uani 0.06 1 d . U P B 2
P7B P 0.3290(19) 0.6648(15) -0.169(2) 0.047(5) Uani 0.06 1 d . U P B 2
P6B P 0.2526(17) 0.6864(15) -0.083(2) 0.048(5) Uani 0.06 1 d . U P B 2
P10B P 0.1940(15) 0.6198(14) -0.1432(19) 0.049(5) Uani 0.06 1 d . U P B 2
P9B P 0.2683(18) 0.5544(10) -0.1602(19) 0.043(5) Uani 0.06 1 d . U P B 2
P4B P 0.7076(15) 0.6852(9) 0.7028(14) 0.045(4) Uani 0.08 1 d . U P A 2
P3B P 0.6425(14) 0.6274(11) 0.7205(17) 0.044(5) Uani 0.08 1 d . U P A 2
P2B P 0.671(2) 0.5858(15) 0.702(3) 0.045(6) Uani 0.08 1 d . U P A 2
P1B P 0.769(2) 0.5807(14) 0.615(3) 0.043(6) Uani 0.08 1 d . U P A 2
P5B P 0.7954(14) 0.6489(11) 0.6805(15) 0.045(4) Uani 0.08 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 P7A 2.3277(19) . ?
Fe2 P10A 2.3105(19) . ?
Fe2 P8A 2.3356(19) . ?
Fe2 C39 2.057(5) . ?
Fe2 C40 2.071(5) . ?
Fe2 C43 2.082(5) . ?
Fe2 C42 2.082(6) . ?
Fe2 C41 2.090(5) . ?
Fe2 P8B 2.15(3) . ?
Fe2 P7B 2.18(4) . ?
Fe2 P10B 2.34(3) . ?
Fe2 P9B 2.34(3) . ?
Fe1 P2A 2.322(3) . ?
Fe1 P5A 2.317(2) . ?
Fe1 P3A 2.312(2) . ?
Fe1 P4A 2.338(2) . ?
Fe1 C1 2.081(6) . ?
Fe1 C5 2.066(6) . ?
Fe1 C2 2.084(6) . ?
Fe1 C4 2.064(6) . ?
Fe1 C3 2.097(6) . ?
Fe1 P4B 2.39(2) . ?
Fe1 P2B 2.30(5) . ?
Fe1 P5B 2.22(2) . ?
K2 O11 2.803(4) . ?
K2 O12 2.790(4) . ?
K2 O9 2.796(4) . ?
K2 O10 2.812(4) . ?
K2 O7 2.804(4) . ?
K2 O8 2.801(4) . ?
K2 O13 2.767(5) . ?
K2 O14A 2.848(13) . ?
K2 O14B 2.655(13) . ?
K1 O2 2.728(4) . ?
K1 O4 2.817(4) . ?
K1 O3 2.857(4) . ?
K1 O6 2.831(4) . ?
K1 O5 2.729(4) . ?
K1 O1 2.837(4) . ?
K1 C36 3.420(6) . ?
K1 C37 3.512(6) . ?
K1 C17 3.481(7) . ?
K1 C35 3.491(6) . ?
P2A P1A 2.142(5) . ?
P2A P3A 2.187(3) . ?
P1A P5A 2.162(3) . ?
P1A C11 1.782(7) . ?
P6A P7A 2.166(3) . ?
P6A P10A 2.163(3) . ?
P6A C31 1.785(6) . ?
P7A P8A 2.138(3) . ?
P5A P4A 2.142(3) . ?
P10A P9A 2.144(3) . ?
P8A P9A 2.116(3) . ?
P3A P4A 2.127(4) . ?
O2 C21 1.426(6) . ?
O2 C20 1.424(6) . ?
O4 C24 1.434(6) . ?
O4 C25 1.426(7) . ?
O11 C57 1.414(7) . ?
O11 C56 1.425(7) . ?
O3 C22 1.425(6) . ?
O3 C23 1.428(6) . ?
O6 C28 1.428(7) . ?
O6 C29 1.434(7) . ?
O12 C58 1.415(7) . ?
O12 C59 1.432(7) . ?
O5 C26 1.432(7) . ?
O5 C27 1.429(6) . ?
O9 C51 1.422(7) . ?
O9 C53 1.422(8) . ?
O1 C19 1.417(7) . ?
O1 C30 1.437(7) . ?
O10 C55 1.426(7) . ?
O10 C54 1.416(7) . ?
O7 C49 1.413(7) . ?
O7 C60 1.415(7) . ?
O8 C52 1.413(7) . ?
O8 C50 1.429(7) . ?
O13 C61 1.428(8) . ?
O13 C64 1.423(8) . ?
C39 C40 1.419(7) . ?
C39 C43 1.422(8) . ?
C39 C44 1.509(8) . ?
C40 C45 1.509(8) . ?
C40 C41 1.419(8) . ?
C1 C5 1.436(8) . ?
C1 C2 1.420(9) . ?
C1 C6 1.499(8) . ?
C5 C4 1.416(8) . ?
C5 C10 1.493(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.490(8) . ?
C13 C18 1.386(8) . ?
C13 C12 1.436(9) . ?
C13 C14 1.391(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.496(8) . ?
C33 C38 1.400(8) . ?
C33 C32 1.436(8) . ?
C33 C34 1.400(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.488(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.380(8) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.502(8) . ?
C43 C42 1.421(8) . ?
C43 C48 1.509(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.480(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(8) . ?
C36 C35 1.388(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C42 C41 1.415(8) . ?
C42 C47 1.508(8) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.495(8) . ?
C37 H37 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.500(9) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C12 C11 1.205(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C32 C31 1.194(9) . ?
C2 C3 1.422(9) . ?
C2 C7 1.510(9) . ?
C4 C3 1.400(9) . ?
C4 C9 1.516(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.494(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C41 C46 1.502(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C3 C8 1.496(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.485(9) . ?
C11 P1B 1.74(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C17 H17 0.9500 . ?
C17 C16 1.384(9) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C35 H35 0.9500 . ?
C35 C34 1.376(9) . ?
C31 P6B 2.11(3) . ?
C34 H34 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.486(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.478(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(10) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.484(9) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C16 1.377(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C16 H16 0.9500 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C62 1.521(10) . ?
C63 C64 1.525(10) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.503(10) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
O14A C67 1.439(18) . ?
O14A C70 1.415(17) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.487(14) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.503(15) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.496(17) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
O14B C65 1.44(2) . ?
O14B C72 1.40(3) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C65 C66 1.480(15) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C66 C71 1.506(13) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.490(15) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
P8B P7B 1.96(5) . ?
P8B P9B 1.97(5) . ?
P7B P6B 2.22(5) . ?
P6B P10B 2.25(5) . ?
P10B P9B 2.32(5) . ?
P4B P3B 2.05(4) . ?
P4B P5B 2.09(4) . ?
P3B P2B 1.29(5) . ?
P2B P1B 2.50(7) . ?
P1B P5B 2.09(4) . ?

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
P7A Fe2 P8A 54.58(8) . . ?
P10A Fe2 P7A 86.30(7) . . ?
P10A Fe2 P8A 92.83(7) . . ?
C39 Fe2 P7A 137.80(16) . . ?
C39 Fe2 P10A 134.90(15) . . ?
C39 Fe2 P8A 105.58(16) . . ?
C39 Fe2 C40 40.2(2) . . ?
C39 Fe2 C43 40.2(2) . . ?
C39 Fe2 C42 67.4(2) . . ?
C39 Fe2 C41 67.4(2) . . ?
C39 Fe2 P8B 106.2(7) . . ?
C39 Fe2 P7B 131.4(10) . . ?
C39 Fe2 P10B 143.4(8) . . ?
C39 Fe2 P9B 113.3(7) . . ?
C40 Fe2 P7A 102.88(15) . . ?
C40 Fe2 P10A 164.24(17) . . ?
C40 Fe2 P8A 102.93(16) . . ?
C40 Fe2 C43 67.1(2) . . ?
C40 Fe2 C42 66.9(2) . . ?
C40 Fe2 C41 39.9(2) . . ?
C40 Fe2 P8B 118.8(9) . . ?
C40 Fe2 P7B 105.2(10) . . ?
C40 Fe2 P10B 143.4(9) . . ?
C40 Fe2 P9B 152.5(8) . . ?
C43 Fe2 P7A 163.88(16) . . ?
C43 Fe2 P10A 100.89(17) . . ?
C43 Fe2 P8A 138.22(17) . . ?
C43 Fe2 C42 39.9(2) . . ?
C43 Fe2 C41 66.9(2) . . ?
C43 Fe2 P8B 125.6(8) . . ?
C43 Fe2 P7B 171.5(10) . . ?
C43 Fe2 P10B 103.2(8) . . ?
C43 Fe2 P9B 96.7(7) . . ?
C42 Fe2 P7A 125.32(16) . . ?
C42 Fe2 P10A 97.37(18) . . ?
C42 Fe2 P8A 169.78(18) . . ?
C42 Fe2 C41 39.7(2) . . ?
C42 Fe2 P8B 163.6(9) . . ?
C42 Fe2 P7B 141.9(11) . . ?
C42 Fe2 P10B 83.2(8) . . ?
C42 Fe2 P9B 115.4(9) . . ?
C41 Fe2 P7A 97.19(16) . . ?
C41 Fe2 P10A 127.08(18) . . ?
C41 Fe2 P8A 131.55(17) . . ?
C41 Fe2 P8B 153.7(10) . . ?
C41 Fe2 P7B 110.0(10) . . ?
C41 Fe2 P10B 103.6(9) . . ?
C41 Fe2 P9B 154.4(9) . . ?
P8B Fe2 P7B 53.8(13) . . ?
P8B Fe2 P10B 95.9(12) . . ?
P8B Fe2 P9B 51.9(13) . . ?
P7B Fe2 P10B 85.2(13) . . ?
P7B Fe2 P9B 88.9(12) . . ?
P10B Fe2 P9B 59.6(13) . . ?
P2A Fe1 P4A 92.97(10) . . ?
P5A Fe1 P2A 85.09(11) . . ?
P5A Fe1 P4A 54.80(9) . . ?
P3A Fe1 P2A 56.32(9) . . ?
P3A Fe1 P5A 93.08(9) . . ?
P3A Fe1 P4A 54.43(10) . . ?
C1 Fe1 P2A 164.94(19) . . ?
C1 Fe1 P5A 102.44(18) . . ?
C1 Fe1 P3A 134.93(18) . . ?
C1 Fe1 P4A 102.03(17) . . ?
C1 Fe1 C2 39.9(2) . . ?
C1 Fe1 C3 67.1(2) . . ?
C1 Fe1 P4B 113.8(6) . . ?
C1 Fe1 P2B 170.0(13) . . ?
C1 Fe1 P5B 104.3(6) . . ?
C5 Fe1 P2A 136.0(2) . . ?
C5 Fe1 P5A 138.10(18) . . ?
C5 Fe1 P3A 103.58(17) . . ?
C5 Fe1 P4A 105.63(17) . . ?
C5 Fe1 C1 40.5(2) . . ?
C5 Fe1 C2 67.1(2) . . ?
C5 Fe1 C3 66.8(2) . . ?
C5 Fe1 P4B 101.8(6) . . ?
C5 Fe1 P2B 131.0(13) . . ?
C5 Fe1 P5B 130.1(7) . . ?
C2 Fe1 P2A 126.98(19) . . ?
C2 Fe1 P5A 96.91(19) . . ?
C2 Fe1 P3A 169.70(19) . . ?
C2 Fe1 P4A 130.9(2) . . ?
C2 Fe1 C3 39.8(2) . . ?
C2 Fe1 P4B 150.1(7) . . ?
C2 Fe1 P2B 138.0(10) . . ?
C2 Fe1 P5B 110.9(7) . . ?
C4 Fe1 P2A 101.89(19) . . ?
C4 Fe1 P5A 163.26(19) . . ?
C4 Fe1 P3A 103.46(19) . . ?
C4 Fe1 P4A 138.58(19) . . ?
C4 Fe1 C1 67.5(2) . . ?
C4 Fe1 C5 40.1(2) . . ?
C4 Fe1 C2 66.7(2) . . ?
C4 Fe1 C3 39.3(3) . . ?
C4 Fe1 P4B 123.4(7) . . ?
C4 Fe1 P2B 102.5(13) . . ?
C4 Fe1 P5B 170.2(7) . . ?
C3 Fe1 P2A 97.93(18) . . ?
C3 Fe1 P5A 125.2(2) . . ?
C3 Fe1 P3A 133.6(2) . . ?
C3 Fe1 P4A 169.07(18) . . ?
C3 Fe1 P4B 162.3(7) . . ?
C3 Fe1 P2B 105.8(11) . . ?
C3 Fe1 P5B 143.9(8) . . ?
P2B Fe1 P4B 70.7(12) . . ?
P5B Fe1 P4B 53.7(10) . . ?
P5B Fe1 P2B 85.6(14) . . ?
O11 K2 O10 59.08(12) . . ?
O11 K2 O7 121.27(12) . . ?
O11 K2 O14A 101.7(2) . . ?
O12 K2 O11 61.60(11) . . ?
O12 K2 O9 178.50(13) . . ?
O12 K2 O10 119.39(12) . . ?
O12 K2 O7 60.98(12) . . ?
O12 K2 O8 118.52(12) . . ?
O12 K2 O14A 103.7(2) . . ?
O9 K2 O11 118.74(12) . . ?
O9 K2 O10 61.28(12) . . ?
O9 K2 O7 118.35(12) . . ?
O9 K2 O8 61.14(12) . . ?
O9 K2 O14A 77.8(2) . . ?
O10 K2 O14A 77.6(2) . . ?
O7 K2 O10 179.63(13) . . ?
O7 K2 O14A 102.4(3) . . ?
O8 K2 O11 179.70(14) . . ?
O8 K2 O10 120.87(12) . . ?
O8 K2 O7 58.78(12) . . ?
O8 K2 O14A 78.5(2) . . ?
O13 K2 O11 75.51(13) . . ?
O13 K2 O12 75.67(13) . . ?
O13 K2 O9 102.94(14) . . ?
O13 K2 O10 100.29(13) . . ?
O13 K2 O7 79.73(13) . . ?
O13 K2 O8 104.24(14) . . ?
O13 K2 O14A 177.2(2) . . ?
O14B K2 O11 98.5(3) . . ?
O14B K2 O12 85.8(3) . . ?
O14B K2 O9 95.6(3) . . ?
O14B K2 O10 91.4(3) . . ?
O14B K2 O7 88.7(3) . . ?
O14B K2 O8 81.8(3) . . ?
O14B K2 O13 161.2(3) . . ?
O2 K1 O4 119.09(11) . . ?
O2 K1 O3 60.56(11) . . ?
O2 K1 O6 119.41(11) . . ?
O2 K1 O5 177.53(13) . . ?
O2 K1 O1 60.50(11) . . ?
O2 K1 C36 71.93(14) . . ?
O2 K1 C37 82.39(13) . . ?
O2 K1 C17 95.28(14) . . ?
O2 K1 C35 85.67(14) . . ?
O4 K1 O3 60.13(11) . . ?
O4 K1 O6 119.60(12) . . ?
O4 K1 O1 178.39(12) . . ?
O4 K1 C36 104.46(13) . . ?
O4 K1 C37 118.01(13) . . ?
O4 K1 C17 67.91(13) . . ?
O4 K1 C35 81.52(13) . . ?
O3 K1 C36 74.80(13) . . ?
O3 K1 C37 97.79(13) . . ?
O3 K1 C17 85.74(13) . . ?
O3 K1 C35 64.73(13) . . ?
O6 K1 O3 178.86(12) . . ?
O6 K1 O1 60.40(11) . . ?
O6 K1 C36 106.31(13) . . ?
O6 K1 C37 83.31(13) . . ?
O6 K1 C17 93.14(14) . . ?
O6 K1 C35 116.40(13) . . ?
O5 K1 O4 60.32(11) . . ?
O5 K1 O3 119.41(11) . . ?
O5 K1 O6 60.56(11) . . ?
O5 K1 O1 120.01(12) . . ?
O5 K1 C36 110.53(14) . . ?
O5 K1 C37 100.02(13) . . ?
O5 K1 C17 82.27(14) . . ?
O5 K1 C35 96.55(14) . . ?
O1 K1 O3 119.84(12) . . ?
O1 K1 C36 76.96(13) . . ?
O1 K1 C37 63.58(13) . . ?
O1 K1 C17 110.50(14) . . ?
O1 K1 C35 99.95(13) . . ?
C36 K1 C37 23.01(13) . . ?
C36 K1 C17 160.15(15) . . ?
C36 K1 C35 23.15(14) . . ?
C17 K1 C37 174.05(15) . . ?
C17 K1 C35 145.52(15) . . ?
C35 K1 C37 40.01(14) . . ?
P1A P2A Fe1 89.29(14) . . ?
P1A P2A P3A 107.09(16) . . ?
P3A P2A Fe1 61.62(10) . . ?
P2A P1A P5A 93.56(16) . . ?
C11 P1A P2A 112.8(3) . . ?
C11 P1A P5A 108.2(2) . . ?
P10A P6A P7A 94.23(9) . . ?
C31 P6A P7A 113.5(2) . . ?
C31 P6A P10A 110.5(2) . . ?
P6A P7A Fe2 86.42(8) . . ?
P8A P7A Fe2 62.90(7) . . ?
P8A P7A P6A 109.47(11) . . ?
P1A P5A Fe1 88.93(11) . . ?
P4A P5A Fe1 63.11(8) . . ?
P4A P5A P1A 107.18(14) . . ?
P6A P10A Fe2 86.93(8) . . ?
P9A P10A Fe2 63.57(7) . . ?
P9A P10A P6A 108.64(10) . . ?
P7A P8A Fe2 62.52(7) . . ?
P9A P8A Fe2 63.52(8) . . ?
P9A P8A P7A 104.16(11) . . ?
P10A P9A Fe2 61.67(7) . . ?
P8A P9A Fe2 62.80(7) . . ?
P8A P9A P10A 104.38(10) . . ?
P2A P3A Fe1 62.07(10) . . ?
P4A P3A Fe1 63.40(8) . . ?
P4A P3A P2A 103.14(13) . . ?
P5A P4A Fe1 62.09(8) . . ?
P3A P4A Fe1 62.16(8) . . ?
P3A P4A P5A 103.82(11) . . ?
C21 O2 K1 118.6(3) . . ?
C20 O2 K1 118.1(3) . . ?
C20 O2 C21 111.9(4) . . ?
C24 O4 K1 115.0(3) . . ?
C25 O4 K1 112.9(3) . . ?
C25 O4 C24 112.8(4) . . ?
C57 O11 K2 112.7(3) . . ?
C57 O11 C56 112.9(4) . . ?
C56 O11 K2 116.6(3) . . ?
C22 O3 K1 111.2(3) . . ?
C22 O3 C23 111.9(4) . . ?
C23 O3 K1 113.5(3) . . ?
C28 O6 K1 111.4(3) . . ?
C28 O6 C29 112.4(4) . . ?
C29 O6 K1 114.1(3) . . ?
C58 O12 K2 112.2(3) . . ?
C58 O12 C59 111.1(4) . . ?
C59 O12 K2 111.4(3) . . ?
C26 O5 K1 118.7(3) . . ?
C27 O5 K1 118.2(3) . . ?
C27 O5 C26 112.8(4) . . ?
C51 O9 K2 112.3(3) . . ?
C51 O9 C53 111.9(5) . . ?
C53 O9 K2 111.8(3) . . ?
C19 O1 K1 112.1(3) . . ?
C19 O1 C30 112.0(4) . . ?
C30 O1 K1 114.0(3) . . ?
C55 O10 K2 116.7(3) . . ?
C54 O10 K2 114.0(4) . . ?
C54 O10 C55 113.2(5) . . ?
C49 O7 K2 116.3(3) . . ?
C49 O7 C60 113.1(5) . . ?
C60 O7 K2 115.2(3) . . ?
C52 O8 K2 114.1(3) . . ?
C52 O8 C50 113.2(5) . . ?
C50 O8 K2 117.9(3) . . ?
C61 O13 K2 114.3(4) . . ?
C64 O13 K2 113.0(4) . . ?
C64 O13 C61 103.3(5) . . ?
C40 C39 Fe2 70.4(3) . . ?
C40 C39 C43 107.8(5) . . ?
C40 C39 C44 127.1(5) . . ?
C43 C39 Fe2 70.8(3) . . ?
C43 C39 C44 125.1(5) . . ?
C44 C39 Fe2 126.9(4) . . ?
C39 C40 Fe2 69.4(3) . . ?
C39 C40 C45 126.7(5) . . ?
C45 C40 Fe2 127.1(4) . . ?
C41 C40 Fe2 70.8(3) . . ?
C41 C40 C39 108.3(5) . . ?
C41 C40 C45 124.9(5) . . ?
C5 C1 Fe1 69.2(3) . . ?
C5 C1 C6 126.4(6) . . ?
C2 C1 Fe1 70.2(3) . . ?
C2 C1 C5 106.9(5) . . ?
C2 C1 C6 126.6(6) . . ?
C6 C1 Fe1 127.6(5) . . ?
C1 C5 Fe1 70.3(3) . . ?
C1 C5 C10 125.6(6) . . ?
C4 C5 Fe1 69.9(3) . . ?
C4 C5 C1 107.8(5) . . ?
C4 C5 C10 126.5(6) . . ?
C10 C5 Fe1 127.2(4) . . ?
O5 C26 H26A 110.1 . . ?
O5 C26 H26B 110.1 . . ?
O5 C26 C25 107.8(5) . . ?
H26A C26 H26B 108.5 . . ?
C25 C26 H26A 110.1 . . ?
C25 C26 H26B 110.1 . . ?
C18 C13 C12 119.9(5) . . ?
C18 C13 C14 118.5(6) . . ?
C14 C13 C12 121.5(6) . . ?
O3 C22 H22A 109.7 . . ?
O3 C22 H22B 109.7 . . ?
O3 C22 C21 109.7(4) . . ?
H22A C22 H22B 108.2 . . ?
C21 C22 H22A 109.7 . . ?
C21 C22 H22B 109.7 . . ?
C38 C33 C32 119.8(5) . . ?
C34 C33 C38 118.8(5) . . ?
C34 C33 C32 121.4(5) . . ?
O3 C23 H23A 109.8 . . ?
O3 C23 H23B 109.8 . . ?
O3 C23 C24 109.4(5) . . ?
H23A C23 H23B 108.2 . . ?
C24 C23 H23A 109.8 . . ?
C24 C23 H23B 109.8 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.2(5) . . ?
C37 C38 H38 119.9 . . ?
O12 C58 H58A 109.8 . . ?
O12 C58 H58B 109.8 . . ?
O12 C58 C57 109.6(5) . . ?
H58A C58 H58B 108.2 . . ?
C57 C58 H58A 109.8 . . ?
C57 C58 H58B 109.8 . . ?
C39 C43 Fe2 69.0(3) . . ?
C39 C43 C48 126.1(5) . . ?
C42 C43 Fe2 70.1(3) . . ?
C42 C43 C39 107.7(5) . . ?
C42 C43 C48 126.2(5) . . ?
C48 C43 Fe2 127.5(4) . . ?
O5 C27 H27A 109.8 . . ?
O5 C27 H27B 109.8 . . ?
O5 C27 C28 109.2(5) . . ?
H27A C27 H27B 108.3 . . ?
C28 C27 H27A 109.8 . . ?
C28 C27 H27B 109.8 . . ?
K1 C36 H36 106.5 . . ?
C37 C36 K1 82.3(4) . . ?
C37 C36 H36 120.3 . . ?
C37 C36 C35 119.5(6) . . ?
C35 C36 K1 81.3(4) . . ?
C35 C36 H36 120.3 . . ?
O6 C28 C27 109.1(5) . . ?
O6 C28 H28A 109.9 . . ?
O6 C28 H28B 109.9 . . ?
C27 C28 H28A 109.9 . . ?
C27 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
O2 C21 C22 108.6(5) . . ?
O2 C21 H21A 110.0 . . ?
O2 C21 H21B 110.0 . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.3 . . ?
C43 C42 Fe2 70.0(3) . . ?
C43 C42 C47 126.5(5) . . ?
C41 C42 Fe2 70.5(3) . . ?
C41 C42 C43 108.4(5) . . ?
C41 C42 C47 125.0(5) . . ?
C47 C42 Fe2 127.5(4) . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O2 C20 H20A 110.0 . . ?
O2 C20 H20B 110.0 . . ?
O2 C20 C19 108.5(5) . . ?
H20A C20 H20B 108.4 . . ?
C19 C20 H20A 110.0 . . ?
C19 C20 H20B 110.0 . . ?
K1 C37 H37 110.4 . . ?
C38 C37 K1 85.3(4) . . ?
C38 C37 C36 120.5(6) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 K1 74.7(4) . . ?
C36 C37 H37 119.7 . . ?
O6 C29 H29A 109.9 . . ?
O6 C29 H29B 109.9 . . ?
O6 C29 C30 109.0(5) . . ?
H29A C29 H29B 108.3 . . ?
C30 C29 H29A 109.9 . . ?
C30 C29 H29B 109.9 . . ?
C13 C18 H18 119.7 . . ?
C17 C18 C13 120.6(6) . . ?
C17 C18 H18 119.7 . . ?
O4 C24 C23 109.2(4) . . ?
O4 C24 H24A 109.8 . . ?
O4 C24 H24B 109.8 . . ?
C23 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
C11 C12 C13 177.8(7) . . ?
O4 C25 C26 109.6(5) . . ?
O4 C25 H25A 109.7 . . ?
O4 C25 H25B 109.7 . . ?
C26 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C31 C32 C33 179.0(7) . . ?
C1 C2 Fe1 69.9(3) . . ?
C1 C2 C3 108.6(5) . . ?
C1 C2 C7 126.9(6) . . ?
C3 C2 Fe1 70.6(3) . . ?
C3 C2 C7 124.5(6) . . ?
C7 C2 Fe1 125.8(5) . . ?
C5 C4 Fe1 70.0(3) . . ?
C5 C4 C9 126.5(6) . . ?
C3 C4 Fe1 71.6(4) . . ?
C3 C4 C5 108.9(5) . . ?
C3 C4 C9 124.6(6) . . ?
C9 C4 Fe1 125.6(5) . . ?
O12 C59 H59A 109.9 . . ?
O12 C59 H59B 109.9 . . ?
O12 C59 C60 109.0(5) . . ?
H59A C59 H59B 108.3 . . ?
C60 C59 H59A 109.9 . . ?
C60 C59 H59B 109.9 . . ?
O1 C19 C20 109.5(5) . . ?
O1 C19 H19A 109.8 . . ?
O1 C19 H19B 109.8 . . ?
C20 C19 H19A 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C40 C41 Fe2 69.4(3) . . ?
C40 C41 C46 126.5(5) . . ?
C42 C41 Fe2 69.9(3) . . ?
C42 C41 C40 107.7(5) . . ?
C42 C41 C46 125.7(6) . . ?
C46 C41 Fe2 129.6(4) . . ?
C39 C44 H44A 109.5 . . ?
C39 C44 H44B 109.5 . . ?
C39 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C2 C3 Fe1 69.7(3) . . ?
C2 C3 C8 126.4(7) . . ?
C4 C3 Fe1 69.1(3) . . ?
C4 C3 C2 107.8(5) . . ?
C4 C3 C8 125.7(7) . . ?
C8 C3 Fe1 129.3(4) . . ?
O9 C51 H51A 109.6 . . ?
O9 C51 H51B 109.6 . . ?
O9 C51 C52 110.1(5) . . ?
H51A C51 H51B 108.1 . . ?
C52 C51 H51A 109.6 . . ?
C52 C51 H51B 109.6 . . ?
C12 C11 P1A 174.4(6) . . ?
C12 C11 P1B 163.1(14) . . ?
O11 C57 C58 109.0(5) . . ?
O11 C57 H57A 109.9 . . ?
O11 C57 H57B 109.9 . . ?
C58 C57 H57A 109.9 . . ?
C58 C57 H57B 109.9 . . ?
H57A C57 H57B 108.3 . . ?
K1 C17 H17 101.6 . . ?
C18 C17 K1 86.9(4) . . ?
C18 C17 H17 119.8 . . ?
C18 C17 C16 120.4(6) . . ?
C16 C17 K1 81.7(4) . . ?
C16 C17 H17 119.8 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O1 C30 C29 108.7(5) . . ?
O1 C30 H30A 109.9 . . ?
O1 C30 H30B 109.9 . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
K1 C35 H35 110.2 . . ?
C36 C35 K1 75.5(4) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 K1 84.7(4) . . ?
C34 C35 C36 120.6(6) . . ?
C34 C35 H35 119.7 . . ?
C32 C31 P6A 172.4(6) . . ?
C32 C31 P6B 159.6(12) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
O9 C53 H53A 109.6 . . ?
O9 C53 H53B 109.6 . . ?
O9 C53 C54 110.4(5) . . ?
H53A C53 H53B 108.1 . . ?
C54 C53 H53A 109.6 . . ?
C54 C53 H53B 109.6 . . ?
O10 C55 H55A 110.0 . . ?
O10 C55 H55B 110.0 . . ?
O10 C55 C56 108.5(5) . . ?
H55A C55 H55B 108.4 . . ?
C56 C55 H55A 110.0 . . ?
C56 C55 H55B 110.0 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(6) . . ?
C15 C14 H14 119.6 . . ?
O7 C49 H49A 110.0 . . ?
O7 C49 H49B 110.0 . . ?
O7 C49 C50 108.4(6) . . ?
H49A C49 H49B 108.4 . . ?
C50 C49 H49A 110.0 . . ?
C50 C49 H49B 110.0 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O11 C56 C55 109.0(5) . . ?
O11 C56 H56A 109.9 . . ?
O11 C56 H56B 109.9 . . ?
C55 C56 H56A 109.9 . . ?
C55 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(6) . . ?
C16 C15 H15 119.9 . . ?
O7 C60 C59 108.9(5) . . ?
O7 C60 H60A 109.9 . . ?
O7 C60 H60B 109.9 . . ?
C59 C60 H60A 109.9 . . ?
C59 C60 H60B 109.9 . . ?
H60A C60 H60B 108.3 . . ?
O10 C54 C53 109.4(5) . . ?
O10 C54 H54A 109.8 . . ?
O10 C54 H54B 109.8 . . ?
C53 C54 H54A 109.8 . . ?
C53 C54 H54B 109.8 . . ?
H54A C54 H54B 108.3 . . ?
O8 C52 C51 109.1(5) . . ?
O8 C52 H52A 109.9 . . ?
O8 C52 H52B 109.9 . . ?
C51 C52 H52A 109.9 . . ?
C51 C52 H52B 109.9 . . ?
H52A C52 H52B 108.3 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.5(6) . . ?
C15 C16 H16 120.2 . . ?
H63A C63 H63B 109.2 . . ?
C62 C63 H63A 111.3 . . ?
C62 C63 H63B 111.3 . . ?
C62 C63 C64 102.5(6) . . ?
C64 C63 H63A 111.3 . . ?
C64 C63 H63B 111.3 . . ?
O8 C50 C49 108.2(5) . . ?
O8 C50 H50A 110.1 . . ?
O8 C50 H50B 110.1 . . ?
C49 C50 H50A 110.1 . . ?
C49 C50 H50B 110.1 . . ?
H50A C50 H50B 108.4 . . ?
O13 C61 H61A 110.5 . . ?
O13 C61 H61B 110.5 . . ?
O13 C61 C62 106.3(6) . . ?
H61A C61 H61B 108.7 . . ?
C62 C61 H61A 110.5 . . ?
C62 C61 H61B 110.5 . . ?
C63 C62 H62A 110.9 . . ?
C63 C62 H62B 110.9 . . ?
C61 C62 C63 104.5(6) . . ?
C61 C62 H62A 110.9 . . ?
C61 C62 H62B 110.9 . . ?
H62A C62 H62B 108.9 . . ?
O13 C64 C63 104.5(5) . . ?
O13 C64 H64A 110.8 . . ?
O13 C64 H64B 110.8 . . ?
C63 C64 H64A 110.8 . . ?
C63 C64 H64B 110.8 . . ?
H64A C64 H64B 108.9 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C67 O14A K2 114.1(9) . . ?
C70 O14A K2 108.4(10) . . ?
C70 O14A C67 104.9(10) . . ?
O14A C67 H67A 110.7 . . ?
O14A C67 H67B 110.7 . . ?
O14A C67 C68 105.4(12) . . ?
H67A C67 H67B 108.8 . . ?
C68 C67 H67A 110.7 . . ?
C68 C67 H67B 110.7 . . ?
C67 C68 H68A 110.7 . . ?
C67 C68 H68B 110.7 . . ?
C67 C68 C69 105.1(14) . . ?
H68A C68 H68B 108.8 . . ?
C69 C68 H68A 110.7 . . ?
C69 C68 H68B 110.7 . . ?
C68 C69 H69A 111.0 . . ?
C68 C69 H69B 111.0 . . ?
H69A C69 H69B 109.0 . . ?
C70 C69 C68 103.7(16) . . ?
C70 C69 H69A 111.0 . . ?
C70 C69 H69B 111.0 . . ?
O14A C70 C69 103.6(14) . . ?
O14A C70 H70A 111.0 . . ?
O14A C70 H70B 111.0 . . ?
C69 C70 H70A 111.0 . . ?
C69 C70 H70B 111.0 . . ?
H70A C70 H70B 109.0 . . ?
C65 O14B K2 130.2(14) . . ?
C72 O14B K2 119.4(11) . . ?
C72 O14B C65 104.6(14) . . ?
O14B C65 H65A 110.2 . . ?
O14B C65 H65B 110.2 . . ?
O14B C65 C66 107.7(12) . . ?
H65A C65 H65B 108.5 . . ?
C66 C65 H65A 110.2 . . ?
C66 C65 H65B 110.2 . . ?
C65 C66 H66A 111.0 . . ?
C65 C66 H66B 111.0 . . ?
C65 C66 C71 103.7(12) . . ?
H66A C66 H66B 109.0 . . ?
C71 C66 H66A 111.0 . . ?
C71 C66 H66B 111.0 . . ?
C66 C71 H71A 110.9 . . ?
C66 C71 H71B 110.9 . . ?
H71A C71 H71B 108.9 . . ?
C72 C71 C66 104.2(15) . . ?
C72 C71 H71A 110.9 . . ?
C72 C71 H71B 110.9 . . ?
O14B C72 C71 104.6(18) . . ?
O14B C72 H72A 110.8 . . ?
O14B C72 H72B 110.8 . . ?
C71 C72 H72A 110.8 . . ?
C71 C72 H72B 110.8 . . ?
H72A C72 H72B 108.9 . . ?
P7B P8B Fe2 63.8(13) . . ?
P7B P8B P9B 107(2) . . ?
P9B P8B Fe2 69.1(13) . . ?
Fe2 P7B P6B 93.1(17) . . ?
P8B P7B Fe2 62.3(14) . . ?
P8B P7B P6B 119(2) . . ?
C31 P6B P7B 105.3(17) . . ?
C31 P6B P10B 93.8(17) . . ?
P7B P6B P10B 86.5(17) . . ?
P6B P10B Fe2 88.0(13) . . ?
P6B P10B P9B 107.4(17) . . ?
P9B P10B Fe2 60.2(10) . . ?
P8B P9B Fe2 59.1(11) . . ?
P8B P9B P10B 101.6(15) . . ?
P10B P9B Fe2 60.2(10) . . ?
P3B P4B Fe1 66.6(10) . . ?
P3B P4B P5B 105.0(14) . . ?
P5B P4B Fe1 58.8(9) . . ?
P4B P3B Fe1 63.3(10) . . ?
P2B P3B Fe1 68(2) . . ?
P2B P3B P4B 106(3) . . ?
Fe1 P2B P1B 78.1(17) . . ?
P3B P2B Fe1 81(2) . . ?
P3B P2B P1B 125(3) . . ?
C11 P1B P2B 101(2) . . ?
C11 P1B P5B 117(2) . . ?
P5B P1B P2B 83(2) . . ?
P4B P5B Fe1 67.4(11) . . ?
P4B P5B P1B 106.7(17) . . ?
P1B P5B Fe1 89.3(15) . . ?

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
Fe2 C39 C40 C45 121.5(5) . . . . ?
Fe2 C39 C40 C41 -60.3(4) . . . . ?
Fe2 C39 C43 C42 59.6(4) . . . . ?
Fe2 C39 C43 C48 -121.9(6) . . . . ?
Fe2 C40 C41 C42 -59.6(4) . . . . ?
Fe2 C40 C41 C46 124.7(6) . . . . ?
Fe2 C43 C42 C41 60.3(4) . . . . ?
Fe2 C43 C42 C47 -122.5(6) . . . . ?
Fe2 C42 C41 C40 59.3(4) . . . . ?
Fe2 C42 C41 C46 -124.9(6) . . . . ?
Fe1 C1 C5 C4 60.1(4) . . . . ?
Fe1 C1 C5 C10 -122.3(6) . . . . ?
Fe1 C1 C2 C3 -60.3(4) . . . . ?
Fe1 C1 C2 C7 120.2(7) . . . . ?
Fe1 C5 C4 C3 61.3(4) . . . . ?
Fe1 C5 C4 C9 -120.1(6) . . . . ?
Fe1 C2 C3 C4 -58.7(4) . . . . ?
Fe1 C2 C3 C8 124.5(6) . . . . ?
Fe1 C4 C3 C2 59.1(4) . . . . ?
Fe1 C4 C3 C8 -124.1(6) . . . . ?
Fe1 P3B P2B P1B -69(3) . . . . ?
K2 O11 C57 C58 48.9(5) . . . . ?
K2 O11 C56 C55 -48.1(6) . . . . ?
K2 O12 C58 C57 51.0(5) . . . . ?
K2 O12 C59 C60 -55.9(5) . . . . ?
K2 O9 C51 C52 -51.2(6) . . . . ?
K2 O9 C53 C54 52.5(6) . . . . ?
K2 O10 C55 C56 -47.1(6) . . . . ?
K2 O10 C54 C53 45.1(6) . . . . ?
K2 O7 C49 C50 51.2(6) . . . . ?
K2 O7 C60 C59 -43.0(6) . . . . ?
K2 O8 C52 C51 -46.8(6) . . . . ?
K2 O8 C50 C49 44.3(7) . . . . ?
K2 O13 C61 C62 84.0(6) . . . . ?
K2 O13 C64 C63 -79.9(6) . . . . ?
K2 O14A C67 C68 -83.1(14) . . . . ?
K2 O14A C70 C69 79.8(12) . . . . ?
K2 O14B C65 C66 -121.4(14) . . . . ?
K2 O14B C72 C71 116.2(14) . . . . ?
K1 O2 C21 C22 43.8(5) . . . . ?
K1 O2 C20 C19 -44.6(5) . . . . ?
K1 O4 C24 C23 -48.8(5) . . . . ?
K1 O4 C25 C26 51.0(5) . . . . ?
K1 O3 C22 C21 51.5(5) . . . . ?
K1 O3 C23 C24 -49.2(5) . . . . ?
K1 O6 C28 C27 -53.4(5) . . . . ?
K1 O6 C29 C30 49.7(5) . . . . ?
K1 O5 C26 C25 44.2(5) . . . . ?
K1 O5 C27 C28 -41.7(6) . . . . ?
K1 O1 C19 C20 -50.9(5) . . . . ?
K1 O1 C30 C29 49.4(6) . . . . ?
K1 C36 C37 C38 74.9(5) . . . . ?
K1 C36 C35 C34 -74.7(6) . . . . ?
K1 C17 C16 C15 83.7(6) . . . . ?
K1 C35 C34 C33 -70.3(5) . . . . ?
O2 C20 C19 O1 63.6(6) . . . . ?
O3 C22 C21 O2 -63.8(6) . . . . ?
O3 C23 C24 O4 65.9(6) . . . . ?
O6 C29 C30 O1 -66.6(6) . . . . ?
O12 C58 C57 O11 -68.7(6) . . . . ?
O12 C59 C60 O7 67.1(7) . . . . ?
O5 C26 C25 O4 -62.7(6) . . . . ?
O5 C27 C28 O6 63.5(6) . . . . ?
O9 C51 C52 O8 66.9(7) . . . . ?
O9 C53 C54 O10 -66.9(7) . . . . ?
O10 C55 C56 O11 62.0(6) . . . . ?
O7 C49 C50 O8 -61.8(7) . . . . ?
O13 C61 C62 C63 18.5(8) . . . . ?
C39 C40 C41 Fe2 59.4(4) . . . . ?
C39 C40 C41 C42 -0.2(6) . . . . ?
C39 C40 C41 C46 -175.9(5) . . . . ?
C39 C43 C42 Fe2 -58.9(4) . . . . ?
C39 C43 C42 C41 1.4(6) . . . . ?
C39 C43 C42 C47 178.6(5) . . . . ?
C40 C39 C43 Fe2 -61.0(3) . . . . ?
C40 C39 C43 C42 -1.5(6) . . . . ?
C40 C39 C43 C48 177.1(5) . . . . ?
C1 C5 C4 Fe1 -60.4(4) . . . . ?
C1 C5 C4 C3 0.9(7) . . . . ?
C1 C5 C4 C9 179.5(6) . . . . ?
C1 C2 C3 Fe1 59.9(4) . . . . ?
C1 C2 C3 C4 1.1(7) . . . . ?
C1 C2 C3 C8 -175.6(6) . . . . ?
C5 C1 C2 Fe1 59.7(4) . . . . ?
C5 C1 C2 C3 -0.6(7) . . . . ?
C5 C1 C2 C7 180.0(6) . . . . ?
C5 C4 C3 Fe1 -60.3(4) . . . . ?
C5 C4 C3 C2 -1.3(7) . . . . ?
C5 C4 C3 C8 175.5(6) . . . . ?
C26 O5 C27 C28 173.6(5) . . . . ?
C13 C18 C17 K1 -78.8(6) . . . . ?
C13 C18 C17 C16 -0.3(10) . . . . ?
C13 C14 C15 C16 0.2(10) . . . . ?
C22 O3 C23 C24 -176.2(5) . . . . ?
C33 C38 C37 K1 68.3(5) . . . . ?
C33 C38 C37 C36 -0.9(9) . . . . ?
C23 O3 C22 C21 179.6(5) . . . . ?
C38 C33 C34 C35 -0.8(9) . . . . ?
C58 O12 C59 C60 178.2(5) . . . . ?
C43 C39 C40 Fe2 61.3(4) . . . . ?
C43 C39 C40 C45 -177.1(5) . . . . ?
C43 C39 C40 C41 1.0(6) . . . . ?
C43 C42 C41 Fe2 -60.0(4) . . . . ?
C43 C42 C41 C40 -0.7(6) . . . . ?
C43 C42 C41 C46 175.0(5) . . . . ?
C27 O5 C26 C25 -171.3(5) . . . . ?
C36 C35 C34 C33 -0.6(9) . . . . ?
C28 O6 C29 C30 177.9(5) . . . . ?
C21 O2 C20 C19 172.4(5) . . . . ?
C45 C40 C41 Fe2 -122.4(5) . . . . ?
C45 C40 C41 C42 178.0(5) . . . . ?
C45 C40 C41 C46 2.3(9) . . . . ?
C20 O2 C21 C22 -173.4(4) . . . . ?
C37 C36 C35 K1 75.9(5) . . . . ?
C37 C36 C35 C34 1.2(9) . . . . ?
C29 O6 C28 C27 177.1(5) . . . . ?
C18 C13 C14 C15 1.8(9) . . . . ?
C18 C17 C16 C15 2.4(10) . . . . ?
C24 O4 C25 C26 -176.6(5) . . . . ?
C12 C13 C18 C17 176.6(6) . . . . ?
C12 C13 C14 C15 -176.5(6) . . . . ?
C12 C11 P1B P2B 132(5) . . . . ?
C12 C11 P1B P5B 44(7) . . . . ?
C25 O4 C24 C23 179.9(5) . . . . ?
C32 C33 C38 C37 -177.5(5) . . . . ?
C32 C33 C34 C35 178.2(6) . . . . ?
C2 C1 C5 Fe1 -60.4(4) . . . . ?
C2 C1 C5 C4 -0.2(6) . . . . ?
C2 C1 C5 C10 177.3(6) . . . . ?
C59 O12 C58 C57 176.3(5) . . . . ?
C19 O1 C30 C29 178.0(5) . . . . ?
C44 C39 C40 Fe2 -122.0(5) . . . . ?
C44 C39 C40 C45 -0.5(9) . . . . ?
C44 C39 C40 C41 177.7(5) . . . . ?
C44 C39 C43 Fe2 122.2(5) . . . . ?
C44 C39 C43 C42 -178.2(5) . . . . ?
C44 C39 C43 C48 0.3(9) . . . . ?
C51 O9 C53 C54 179.5(5) . . . . ?
C57 O11 C56 C55 179.0(5) . . . . ?
C48 C43 C42 Fe2 122.5(6) . . . . ?
C48 C43 C42 C41 -177.2(5) . . . . ?
C48 C43 C42 C47 0.0(10) . . . . ?
C30 O1 C19 C20 179.5(5) . . . . ?
C35 C36 C37 K1 -75.4(5) . . . . ?
C35 C36 C37 C38 -0.5(9) . . . . ?
C34 C33 C38 C37 1.5(9) . . . . ?
C53 O9 C51 C52 -177.9(5) . . . . ?
C55 O10 C54 C53 -178.3(5) . . . . ?
C14 C13 C18 C17 -1.8(9) . . . . ?
C14 C15 C16 C17 -2.3(10) . . . . ?
C49 O7 C60 C59 -180.0(5) . . . . ?
C56 O11 C57 C58 -176.4(5) . . . . ?
C60 O7 C49 C50 -172.3(5) . . . . ?
C54 O10 C55 C56 177.5(5) . . . . ?
C52 O8 C50 C49 -178.9(5) . . . . ?
C47 C42 C41 Fe2 122.7(6) . . . . ?
C47 C42 C41 C40 -178.0(5) . . . . ?
C47 C42 C41 C46 -2.2(9) . . . . ?
C50 O8 C52 C51 174.8(5) . . . . ?
C61 O13 C64 C63 44.1(7) . . . . ?
C62 C63 C64 O13 -31.6(8) . . . . ?
C64 O13 C61 C62 -39.2(7) . . . . ?
C64 C63 C62 C61 7.8(8) . . . . ?
C6 C1 C5 Fe1 122.0(6) . . . . ?
C6 C1 C5 C4 -177.9(6) . . . . ?
C6 C1 C5 C10 -0.3(10) . . . . ?
C6 C1 C2 Fe1 -122.6(6) . . . . ?
C6 C1 C2 C3 177.1(6) . . . . ?
C6 C1 C2 C7 -2.4(10) . . . . ?
C10 C5 C4 Fe1 122.0(6) . . . . ?
C10 C5 C4 C3 -176.6(6) . . . . ?
C10 C5 C4 C9 2.0(10) . . . . ?
C9 C4 C3 Fe1 121.0(6) . . . . ?
C9 C4 C3 C2 -179.9(6) . . . . ?
C9 C4 C3 C8 -3.1(10) . . . . ?
C7 C2 C3 Fe1 -120.6(6) . . . . ?
C7 C2 C3 C4 -179.4(6) . . . . ?
C7 C2 C3 C8 3.9(10) . . . . ?
O14A C67 C68 C69 -14(2) . . . . ?
C67 O14A C70 C69 -42.5(17) . . . . ?
C67 C68 C69 C70 -11(2) . . . . ?
C68 C69 C70 O14A 33(2) . . . . ?
C70 O14A C67 C68 35.3(18) . . . . ?
O14B C65 C66 C71 -9(2) . . . . ?
C65 O14B C72 C71 -40(2) . . . . ?
C65 C66 C71 C72 -14(2) . . . . ?
C66 C71 C72 O14B 34(2) . . . . ?
C72 O14B C65 C66 31(2) . . . . ?
P4B P3B P2B Fe1 51.1(18) . . . . ?
P4B P3B P2B P1B -18(4) . . . . ?

_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 3.160
_oxdiff_exptl_absorpt_empirical_full_min 0.444
####################################################################### 
# 
# 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_abs_gaus_error5
_database_code_depnum_ccdc_archive 'CCDC 2247950'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-03-11 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_audit_creation_date             2021-12-03
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H23 Fe P5'
_chemical_formula_sum            'C19 H23 Fe P5'
_chemical_formula_weight         462.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         C19H23FeP5
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.53044(5)
_cell_length_b                   14.14435(7)
_cell_length_c                   16.21683(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.2398(5)
_cell_angle_gamma                90
_cell_volume                     2109.183(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36381
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.0760
_cell_measurement_theta_min      2.8180
_shelx_estimated_absorpt_T_max   0.605
_shelx_estimated_absorpt_T_min   0.122
_exptl_absorpt_coefficient_mu    9.316
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.052
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.83a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 8 4 0.1250
4 0 -10 0.0774
-3 -7 7 0.1414
-4 1 9 0.1241
-5 0 -4 0.0318
0 -9 3 0.1866
5 1 4 0.0281
6 -3 1 0.1000
4 1 7 0.0411

_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.6645 8.3613 3.9279 -0.2039 -0.5691 0.7966
4.0117 0.3317 -9.5170 0.3202 0.9121 0.2562
-2.7985 -6.5754 6.6543 -0.1703 -0.4939 -0.8527
-3.9901 1.0228 9.4625 -0.3298 -0.9375 -0.1111
-4.9506 -0.4794 -3.8511 -0.9570 0.2821 -0.0677
0.1568 -8.7930 2.8465 0.2014 -0.0550 -0.9780
4.9548 0.5493 3.8328 0.9565 -0.2819 0.0755
5.5173 -2.9177 0.7976 0.9691 0.0789 -0.2338
3.5604 0.8267 6.6605 0.8246 -0.5646 0.0360

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51123
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.357
_diffrn_reflns_theta_min         4.213
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  42.00   0.50    0.15    --    2.00  36.00-107.99   50
  2  ω     53.00  78.00   0.50    0.15    --   38.00  36.00-117.91   50
  3  ω     47.00  72.00   0.50    0.15    --   34.00  34.00-131.20   50
  4  ω     61.00  86.00   0.50    0.15    --   46.00  36.00 -93.02   50
  5  ω     49.00  74.00   0.50    0.15    --   34.00  36.00 -55.99   50
  6  ω     53.00  78.00   0.50    0.15    --   38.00  35.00 -44.74   50
  7  ω     53.00  78.00   0.50    0.15    --   38.00  36.00 -25.29   50
  8  ω     47.00  72.00   0.50    0.15    --   77.75 -88.00 101.68   50
  9  ω     67.00  99.00   0.50    0.15    --   77.75-130.00 130.11   64
 10  ω     51.00  96.00   0.50    0.15    --   77.75-137.00  30.41   90
 11  ω     72.00  97.00   0.50    0.15    --   75.18-125.00  90.00   50
 12  ω     44.00  70.00   0.50    0.15    --   77.75-130.00-121.21   52
 13  ω     37.00  63.00   0.50    0.15    --   73.48-125.00-150.00   52
 14  ω     42.00  88.00   0.50    0.15    --   77.75-142.00-156.32   92
 15  ω     74.00 100.00   0.50    0.15    --   77.75-130.00-121.21   52
 16  ω     68.00  93.00   0.50    0.15    --   75.18-125.00 -90.00   50
 17  ω     37.00  63.00   0.50    0.15    --   75.18-125.00 -90.00   52
 18  ω     54.00  99.00   0.50    0.15    --   75.18-125.00 -60.00   90
 19  ω     72.00  97.00   0.50    0.15    --   73.48-125.00 -30.00   50
 20  ω     75.00 100.00   0.50    0.15    --   77.75-121.00 -23.90   50
 21  ω     38.00  71.00   0.50    0.15    --   77.75-121.00 -23.90   66
 22  ω     38.00  84.00   0.50    0.15    --   77.75-115.00-127.33   92
 23  ω     45.00  70.00   0.50    0.15    --   77.75 -95.00  -1.85   50
 24  ω     45.00  96.00   0.50    0.15    --   77.75-121.00  57.82  102
 25  ω     73.00  99.00   0.50    0.15    --   75.18-125.00 150.00   52
 26  ω     73.00  98.00   0.50    0.15    --   77.75-118.00 174.91   50
 27  ω     40.00  66.00   0.50    0.15    --   77.75-111.00 168.50   52
 28  ω     47.00 112.00   0.50    0.15    --   77.75   4.00 148.68  130
 29  ω     71.00  96.00   0.50    0.15    --   77.75  24.00 -62.20   50
 30  ω     81.00 106.00   0.50    0.15    --   66.00  36.00 -63.94   50
 31  ω     93.00 118.00   0.50    0.15    --   77.75  35.00-110.40   50
 32  ω     72.00 104.00   0.50    0.15    --   77.75  23.00-125.26   64
 33  ω     78.00 103.00   0.50    0.15    --   77.75  24.00-105.86   50
 34  ω     83.00 112.00   0.50    0.15    --   77.75  25.00 -49.54   58
 35  ω     66.00  96.00   0.50    0.15    --   77.75  19.00-173.67   60
 36  ω     65.00 120.00   0.50    0.15    --   77.75  21.00   1.19  110
 37  ω     65.00 113.00   0.50    0.15    --   77.75  20.00  71.47   96
 38  ω     66.00  92.00   0.50    0.15    --   77.75  20.00 136.55   52
 39  ω     88.00 120.00   0.50    0.15    --   77.75  21.00 151.88   64
 40  ω     68.00 112.00   0.50    0.15    --   77.75  12.00 154.64   88
 41  ω     58.00  83.00   0.50    0.15    --   75.18  17.00 154.00   50
 42  ω     56.00  81.00   0.50    0.15    --   73.48  17.00 154.00   50
 43  ω     60.00  96.00   0.50    0.15    --   62.55  17.00 154.00   72
 44  ω     57.00  83.00   0.50    0.15    --   77.75  11.00 128.76   52
 45  ω     67.00 108.00   0.50    0.15    --   77.75   4.00  60.49   82
 46  ω     72.00 110.00   0.50    0.15    --   77.75   7.00  -0.16   76
 47  ω     47.00  73.00   0.50    0.15    --   77.75   5.00  -7.28   52
 48  ω     65.00  90.00   0.50    0.15    --   77.75   8.00 -55.11   50
 49  ω     16.00  41.00   0.50    0.15    --   14.00  86.00 -73.61   50
 50  ω     16.00  41.00   0.50    0.15    --   14.00  86.00-119.06   50
 51  ω     13.00  38.00   0.50    0.15    --   14.00  92.00-165.74   50
 52  ω     16.00  41.00   0.50    0.15    --   14.00  86.00  46.18   50
 53  ω     16.00  41.00   0.50    0.15    --   14.00  87.00 143.56   50
 54  ω    -25.00   0.00   0.50    0.15    --  -14.00 106.00  35.16   50
 55  ω    -62.00 -27.00   0.50    0.15    --  -64.12 125.00  90.00   70
 56  ω    -73.00 -28.00   0.50    0.15    --  -64.12 125.00 -30.00   90
 57  ω    -92.00 -29.00   0.50    0.15    --  -68.39 125.00 -90.00  126
 58  ω    -28.00  -2.00   0.50    0.15    --  -14.00 110.00-159.90   52
 59  ω    -86.00 -25.00   0.50    0.15    --  -64.12 125.00-150.00  122
 60  ω    -74.00 -47.00   0.50    0.15    --  -64.12 -17.00 -14.00   54
 61  ω   -105.00 -80.00   0.50    0.15    --  -62.00 -38.00 171.38   50
 62  ω   -101.00 -75.00   0.50    0.15    --  -58.00 -38.00 154.64   52
 63  ω   -105.00 -80.00   0.50    0.15    --  -62.00 -38.00 142.91   50
 64  ω   -109.00 -84.00   0.50    0.15    --  -66.00 -38.00-116.24   50
 65  ω   -105.00 -80.00   0.50    0.15    --  -62.00 -38.00-139.58   50
 66  ω   -105.00 -80.00   0.50    0.15    --  -62.00 -38.00-171.50   50
 67  ω   -116.00 -91.00   0.50    0.15    --  -74.00 -36.00-158.47   50
 68  ω   -109.00 -83.00   0.50    0.15    --  -66.00 -38.00-155.64   52
 69  ω   -105.00 -79.00   0.50    0.15    --  -62.00 -35.00-154.64   52
 70  ω   -116.00 -90.00   0.50    0.15    --  -74.00 -36.00-121.67   52
 71  ω   -115.00 -90.00   0.50    0.15    --  -74.00 -34.00-111.66   50
 72  ω   -100.00 -74.00   0.50    0.15    --  -58.00 -35.00-108.34   52
 73  ω   -101.00 -76.00   0.50    0.15    --  -58.00 -35.00 -83.10   50
 74  ω   -108.00 -83.00   0.50    0.15    --  -66.00 -33.00 -81.76   50
 75  ω   -112.00 -87.00   0.50    0.15    --  -74.00 -32.00 127.35   50
 76  ω   -114.00 -88.00   0.50    0.15    --  -74.00 -30.00 161.85   52
 77  ω    -96.00 -71.00   0.50    0.15    --  -54.00 -35.00 160.04   50
 78  ω   -102.00 -77.00   0.50    0.15    --  -68.39 -17.00 -14.00   50
 79  ω    -73.00 -48.00   0.50    0.15    --  -30.00 -38.00-116.95   50
 80  ω    -72.00 -47.00   0.50    0.15    --  -30.00 -38.00-179.98   50
 81  ω    -73.00 -47.00   0.50    0.15    --  -30.00 -38.00-156.24   52
 82  ω    -90.00 -65.00   0.50    0.15    --  -50.00 -33.00-157.32   50
 83  ω    -92.00 -67.00   0.50    0.15    --  -50.00 -34.00-128.28   50
 84  ω    -87.00 -62.00   0.50    0.15    --  -46.00 -36.00 -94.15   50
 85  ω    -72.00 -47.00   0.50    0.15    --  -30.00 -38.00 -99.75   50
 86  ω    -73.00 -48.00   0.50    0.15    --  -30.00 -38.00 160.77   50
 87  ω    -90.00 -64.00   0.50    0.15    --  -74.00-153.00 130.44   52
 88  ω   -112.00 -87.00   0.50    0.15    --  -74.00-132.00  38.89   50
 89  ω    -92.00 -57.00   0.50    0.15    --  -74.00-150.00 -28.62   70
 90  ω    -96.00 -71.00   0.50    0.15    --  -74.00-136.00 -99.87   50
 91  ω   -107.00 -82.00   0.50    0.15    --  -74.00-119.00-134.91   50
 92  ω   -106.00 -80.00   0.50    0.15    --  -74.00 -91.00-159.25   52
 93  ω   -110.00 -80.00   0.50    0.15    --  -74.00-117.00-100.52   60
 94  ω   -110.00 -84.00   0.50    0.15    --  -74.00-107.00 -48.50   52
 95  ω   -106.00 -80.00   0.50    0.15    --  -74.00 -91.00 -19.54   52
 96  ω   -105.00 -80.00   0.50    0.15    --  -74.00 -91.00 -28.24   50
 97  ω   -106.00 -81.00   0.50    0.15    --  -74.00 -91.00 -30.42   50
 98  ω   -106.00 -80.00   0.50    0.15    --  -74.00 -91.00-102.18   52
 99  ω   -106.00 -80.00   0.50    0.15    --  -74.00 -91.00-145.51   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1660558000
_diffrn_orient_matrix_UB_12      -0.0082732000
_diffrn_orient_matrix_UB_13      0.0360658000
_diffrn_orient_matrix_UB_21      0.0153489000
_diffrn_orient_matrix_UB_22      -0.0226543000
_diffrn_orient_matrix_UB_23      -0.0901539000
_diffrn_orient_matrix_UB_31      0.0161565000
_diffrn_orient_matrix_UB_32      0.1061962000
_diffrn_orient_matrix_UB_33      -0.0164078000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4200
_reflns_number_total             4256
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.074
_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)+(0.0503P)²+0.8980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0801
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C19(H19), C16(H16), C18(H18)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C),
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.34793(3) 0.38323(2) 0.17355(2) 0.01877(9) Uani 1 1 d . . . . .
P1 P 0.64104(4) 0.29522(3) 0.25181(3) 0.02510(11) Uani 1 1 d . . . . .
P5 P 0.57376(5) 0.38710(3) 0.14371(3) 0.02562(11) Uani 1 1 d . . . . .
P2 P 0.45235(5) 0.30188(3) 0.29994(3) 0.02797(11) Uani 1 1 d . . . . .
P4 P 0.51494(5) 0.50830(3) 0.20621(3) 0.03173(12) Uani 1 1 d . . . . .
P3 P 0.43350(5) 0.45228(4) 0.30817(3) 0.03316(12) Uani 1 1 d . . . . .
C5 C 0.14727(16) 0.31698(11) 0.15561(10) 0.0213(3) Uani 1 1 d . . . . .
C1 C 0.21284(17) 0.29377(11) 0.08775(10) 0.0216(3) Uani 1 1 d . . . . .
C4 C 0.12636(17) 0.41690(12) 0.15532(10) 0.0226(3) Uani 1 1 d . . . . .
C14 C 1.06659(18) 0.34942(13) 0.43035(10) 0.0253(3) Uani 1 1 d . . . . .
C2 C 0.23120(18) 0.38026(11) 0.04585(11) 0.0232(3) Uani 1 1 d . . . . .
C3 C 0.17886(17) 0.45605(11) 0.08769(10) 0.0229(3) Uani 1 1 d . . . . .
C13 C 0.92597(19) 0.33296(13) 0.37319(11) 0.0281(4) Uani 1 1 d . . . . .
C10 C 0.10149(19) 0.24850(13) 0.21432(11) 0.0274(3) Uani 1 1 d . . . . .
H10A H 0.152329 0.188290 0.214218 0.041 Uiso 1 1 calc R U . . .
H10B H -0.003716 0.238120 0.194656 0.041 Uiso 1 1 calc R U . . .
H10C H 0.125957 0.274372 0.272415 0.041 Uiso 1 1 calc R U . . .
C17 C 1.3442(2) 0.37800(13) 0.53643(12) 0.0320(4) Uani 1 1 d . . . . .
H17 H 1.439383 0.387728 0.572276 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2843(2) 0.38893(13) -0.03287(11) 0.0320(4) Uani 1 1 d . . . . .
H7A H 0.335139 0.449320 -0.031840 0.048 Uiso 1 1 calc R U . . .
H7B H 0.201347 0.386327 -0.083564 0.048 Uiso 1 1 calc R U . . .
H7C H 0.351157 0.336827 -0.034757 0.048 Uiso 1 1 calc R U . . .
C15 C 1.1567(2) 0.27267(13) 0.46066(12) 0.0317(4) Uani 1 1 d . . . . .
H15 H 1.123105 0.210187 0.445519 0.038 Uiso 1 1 calc R U . . .
C12 C 0.81230(19) 0.31421(14) 0.32354(11) 0.0297(4) Uani 1 1 d . . . . .
C8 C 0.1712(2) 0.55789(12) 0.06199(12) 0.0313(4) Uani 1 1 d . . . . .
H8A H 0.193426 0.597707 0.113246 0.047 Uiso 1 1 calc R U . . .
H8B H 0.073154 0.572421 0.026835 0.047 Uiso 1 1 calc R U . . .
H8C H 0.241998 0.570244 0.029065 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2414(2) 0.19666(12) 0.05928(11) 0.0288(4) Uani 1 1 d . . . . .
H6A H 0.329734 0.197519 0.039119 0.043 Uiso 1 1 calc R U . . .
H6B H 0.158794 0.176265 0.012730 0.043 Uiso 1 1 calc R U . . .
H6C H 0.254377 0.152601 0.107339 0.043 Uiso 1 1 calc R U . . .
C9 C 0.0520(2) 0.47088(14) 0.21109(12) 0.0315(4) Uani 1 1 d . . . . .
H9A H 0.074490 0.441828 0.267928 0.047 Uiso 1 1 calc R U . . .
H9B H -0.053340 0.469657 0.185766 0.047 Uiso 1 1 calc R U . . .
H9C H 0.086225 0.536498 0.216111 0.047 Uiso 1 1 calc R U . . .
C19 C 1.1165(2) 0.44099(13) 0.45420(12) 0.0345(4) Uani 1 1 d . . . . .
H19 H 1.055968 0.493906 0.433740 0.041 Uiso 1 1 calc R U . . .
C16 C 1.2955(2) 0.28739(14) 0.51297(12) 0.0349(4) Uani 1 1 d . . . . .
H16 H 1.357415 0.234925 0.532778 0.042 Uiso 1 1 calc R U . . .
C18 C 1.2546(2) 0.45426(14) 0.50777(12) 0.0372(4) Uani 1 1 d . . . . .
H18 H 1.287737 0.516379 0.524865 0.045 Uiso 1 1 calc R U . . .
C11 C 0.6518(2) 0.17590(14) 0.21172(13) 0.0342(4) Uani 1 1 d . . . . .
H11A H 0.557981 0.158677 0.172758 0.051 Uiso 1 1 calc R U . . .
H11B H 0.675417 0.131468 0.259756 0.051 Uiso 1 1 calc R U . . .
H11C H 0.727637 0.173348 0.181062 0.051 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
Fe1 P5 2.3275(5) . ?
Fe1 P2 2.3331(5) . ?
Fe1 P4 2.3453(5) . ?
Fe1 P3 2.3342(5) . ?
Fe1 C5 2.0802(15) . ?
Fe1 C1 2.0622(15) . ?
Fe1 C4 2.1083(16) . ?
Fe1 C2 2.0777(17) . ?
Fe1 C3 2.1015(16) . ?
P1 P5 2.1405(6) . ?
P1 P2 2.1425(6) . ?
P1 C12 1.7582(18) . ?
P1 C11 1.821(2) . ?
P5 P4 2.1399(6) . ?
P2 P3 2.1419(7) . ?
P4 P3 2.1538(7) . ?
C5 C1 1.439(2) . ?
C5 C4 1.427(2) . ?
C5 C10 1.501(2) . ?
C1 C2 1.432(2) . ?
C1 C6 1.497(2) . ?
C4 C3 1.431(2) . ?
C4 C9 1.497(2) . ?
C14 C13 1.434(2) . ?
C14 C15 1.391(3) . ?
C14 C19 1.399(3) . ?
C2 C3 1.427(2) . ?
C2 C7 1.497(2) . ?
C3 C8 1.496(2) . ?
C13 C12 1.197(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C16 1.382(3) . ?
C17 C18 1.378(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.386(3) . ?
C16 H16 0.9500 . ?
C18 H18 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P5 Fe1 P2 89.428(17) . . ?
P5 Fe1 P4 54.509(17) . . ?
P5 Fe1 P3 94.001(18) . . ?
P2 Fe1 P4 93.793(19) . . ?
P2 Fe1 P3 54.64(2) . . ?
P3 Fe1 P4 54.807(19) . . ?
C5 Fe1 P5 147.98(5) . . ?
C5 Fe1 P2 93.72(4) . . ?
C5 Fe1 P4 156.32(5) . . ?
C5 Fe1 P3 113.68(5) . . ?
C5 Fe1 C4 39.83(6) . . ?
C5 Fe1 C3 67.14(6) . . ?
C1 Fe1 P5 108.76(5) . . ?
C1 Fe1 P2 109.67(5) . . ?
C1 Fe1 P4 151.82(5) . . ?
C1 Fe1 P3 152.92(5) . . ?
C1 Fe1 C5 40.65(6) . . ?
C1 Fe1 C4 67.62(6) . . ?
C1 Fe1 C2 40.48(6) . . ?
C1 Fe1 C3 67.65(6) . . ?
C4 Fe1 P5 155.84(5) . . ?
C4 Fe1 P2 114.51(5) . . ?
C4 Fe1 P4 117.17(5) . . ?
C4 Fe1 P3 97.33(5) . . ?
C2 Fe1 P5 94.32(5) . . ?
C2 Fe1 P2 149.17(5) . . ?
C2 Fe1 P4 113.21(5) . . ?
C2 Fe1 P3 154.76(5) . . ?
C2 Fe1 C5 67.65(6) . . ?
C2 Fe1 C4 67.08(6) . . ?
C2 Fe1 C3 39.92(6) . . ?
C3 Fe1 P5 116.14(5) . . ?
C3 Fe1 P2 154.10(5) . . ?
C3 Fe1 P4 97.85(5) . . ?
C3 Fe1 P3 115.67(5) . . ?
C3 Fe1 C4 39.75(6) . . ?
P5 P1 P2 99.92(2) . . ?
C12 P1 P5 118.38(6) . . ?
C12 P1 P2 118.32(6) . . ?
C12 P1 C11 104.38(9) . . ?
C11 P1 P5 107.65(6) . . ?
C11 P1 P2 107.58(7) . . ?
P1 P5 Fe1 84.825(19) . . ?
P4 P5 Fe1 63.170(18) . . ?
P4 P5 P1 99.08(3) . . ?
P1 P2 Fe1 84.645(19) . . ?
P3 P2 Fe1 62.709(18) . . ?
P3 P2 P1 99.12(2) . . ?
P5 P4 Fe1 62.322(17) . . ?
P5 P4 P3 105.13(3) . . ?
P3 P4 Fe1 62.335(18) . . ?
P2 P3 Fe1 62.655(17) . . ?
P2 P3 P4 105.34(2) . . ?
P4 P3 Fe1 62.858(18) . . ?
C1 C5 Fe1 69.00(9) . . ?
C1 C5 C10 126.50(15) . . ?
C4 C5 Fe1 71.14(9) . . ?
C4 C5 C1 108.16(13) . . ?
C4 C5 C10 125.27(15) . . ?
C10 C5 Fe1 127.72(11) . . ?
C5 C1 Fe1 70.35(9) . . ?
C5 C1 C6 126.59(15) . . ?
C2 C1 Fe1 70.34(9) . . ?
C2 C1 C5 107.44(14) . . ?
C2 C1 C6 125.64(15) . . ?
C6 C1 Fe1 129.75(12) . . ?
C5 C4 Fe1 69.02(9) . . ?
C5 C4 C3 108.00(14) . . ?
C5 C4 C9 126.24(15) . . ?
C3 C4 Fe1 69.87(9) . . ?
C3 C4 C9 125.60(16) . . ?
C9 C4 Fe1 130.26(12) . . ?
C15 C14 C13 119.13(17) . . ?
C15 C14 C19 119.43(16) . . ?
C19 C14 C13 121.41(17) . . ?
C1 C2 Fe1 69.18(9) . . ?
C1 C2 C7 125.84(15) . . ?
C3 C2 Fe1 70.94(9) . . ?
C3 C2 C1 108.34(14) . . ?
C3 C2 C7 125.64(15) . . ?
C7 C2 Fe1 129.49(13) . . ?
C4 C3 Fe1 70.38(9) . . ?
C4 C3 C8 125.78(15) . . ?
C2 C3 Fe1 69.14(9) . . ?
C2 C3 C4 108.05(14) . . ?
C2 C3 C8 126.05(15) . . ?
C8 C3 Fe1 129.00(12) . . ?
C12 C13 C14 175.8(2) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C16 119.96(17) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.00(17) . . ?
C16 C15 H15 120.0 . . ?
C13 C12 P1 175.74(18) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.78(17) . . ?
C18 C19 H19 120.1 . . ?
C17 C16 C15 120.33(18) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C17 C18 C19 120.49(18) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
P1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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
Fe1 C5 C1 C2 -60.88(11) . . . . ?
Fe1 C5 C1 C6 125.48(16) . . . . ?
Fe1 C5 C4 C3 59.19(11) . . . . ?
Fe1 C5 C4 C9 -125.25(16) . . . . ?
Fe1 C1 C2 C3 -60.39(11) . . . . ?
Fe1 C1 C2 C7 124.38(18) . . . . ?
Fe1 C4 C3 C2 59.08(11) . . . . ?
Fe1 C4 C3 C8 -124.51(16) . . . . ?
Fe1 C2 C3 C4 -59.86(11) . . . . ?
Fe1 C2 C3 C8 123.75(16) . . . . ?
C5 C1 C2 Fe1 60.88(11) . . . . ?
C5 C1 C2 C3 0.49(18) . . . . ?
C5 C1 C2 C7 -174.74(16) . . . . ?
C5 C4 C3 Fe1 -58.66(10) . . . . ?
C5 C4 C3 C2 0.42(17) . . . . ?
C5 C4 C3 C8 176.82(15) . . . . ?
C1 C5 C4 Fe1 -59.30(10) . . . . ?
C1 C5 C4 C3 -0.11(17) . . . . ?
C1 C5 C4 C9 175.45(15) . . . . ?
C1 C2 C3 Fe1 59.29(11) . . . . ?
C1 C2 C3 C4 -0.57(18) . . . . ?
C1 C2 C3 C8 -176.96(15) . . . . ?
C4 C5 C1 Fe1 60.64(10) . . . . ?
C4 C5 C1 C2 -0.24(17) . . . . ?
C4 C5 C1 C6 -173.88(15) . . . . ?
C14 C15 C16 C17 1.1(3) . . . . ?
C14 C19 C18 C17 1.3(3) . . . . ?
C13 C14 C15 C16 177.16(17) . . . . ?
C13 C14 C19 C18 -178.27(18) . . . . ?
C10 C5 C1 Fe1 -122.08(16) . . . . ?
C10 C5 C1 C2 177.04(15) . . . . ?
C10 C5 C1 C6 3.4(3) . . . . ?
C10 C5 C4 Fe1 123.38(15) . . . . ?
C10 C5 C4 C3 -177.43(14) . . . . ?
C10 C5 C4 C9 -1.9(3) . . . . ?
C7 C2 C3 Fe1 -125.46(18) . . . . ?
C7 C2 C3 C4 174.68(16) . . . . ?
C7 C2 C3 C8 -1.7(3) . . . . ?
C15 C14 C19 C18 -0.2(3) . . . . ?
C6 C1 C2 Fe1 -125.40(16) . . . . ?
C6 C1 C2 C3 174.21(15) . . . . ?
C6 C1 C2 C7 -1.0(3) . . . . ?
C9 C4 C3 Fe1 125.74(16) . . . . ?
C9 C4 C3 C2 -175.18(15) . . . . ?
C9 C4 C3 C8 1.2(3) . . . . ?
C19 C14 C15 C16 -1.0(3) . . . . ?
C16 C17 C18 C19 -1.2(3) . . . . ?
C18 C17 C16 C15 0.0(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 1.513
_oxdiff_exptl_absorpt_empirical_full_min 0.736
####################################################################### 
# 
# 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_abs_det_ana_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2041984'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_audit_creation_date             2020-02-27
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H54 Fe2 P10, 0.75[C6H14], 0.5[CH2Cl2]'
_chemical_formula_sum            'C40.50 H76 Cl Fe2 P10'
_chemical_formula_weight         1019.86
_chemical_melting_point          ?
_chemical_oxdiff_formula         (C20H30Fe2P10C8H18C3H6C6h14)4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.5101(3)
_cell_length_b                   12.8109(2)
_cell_length_c                   24.2981(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.4490(10)
_cell_angle_gamma                90
_cell_volume                     4731.92(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18371
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      33.4500
_cell_measurement_theta_min      3.7920
_shelx_estimated_absorpt_T_max   0.754
_shelx_estimated_absorpt_T_min   0.587
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.809
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.48a (Rigaku Oxford Diffraction, 2019)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 -14 -17 0.1977
-2 -17 13 0.1466
-11 13 17 0.1902
1 17 -10 0.1656
1 -1 -34 0.2837
-20 4 -6 0.1199
-1 1 34 0.2606
21 -4 2 0.1401
-4 15 -16 0.1843
5 10 -28 0.2468
-3 -15 -17 0.1393
17 11 -11 0.2055
-1 6 32 0.2424
-21 -3 -1 0.1481
-5 13 23 0.1887
14 9 16 0.1702
5 15 -18 0.1757
5 17 -8 0.1496

_exptl_crystal_size_max          0.575
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.288
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
11.1654 -13.7639 -16.8713 0.2933 -0.5370 0.7910
-1.8358 -16.7817 12.5992 0.4747 -0.8734 -0.1089
-11.3767 13.4914 17.4657 -0.2842 0.5203 -0.8053
0.6799 17.2011 -10.3337 -0.4775 0.8782 0.0281
0.6777 -1.4657 -33.6397 0.4476 0.4756 0.7573
-19.8850 3.6429 -6.0911 0.6381 0.6716 -0.3765
-0.8319 1.4972 33.6747 -0.4438 -0.4716 -0.7620
20.6430 -3.9545 1.9646 -0.6020 -0.6330 0.4867
-3.6731 15.1233 -16.2784 -0.1825 0.9799 0.0800
4.7183 10.0562 -28.3567 -0.1487 0.7883 0.5970
-2.9879 -15.0919 -16.9477 0.8271 -0.2937 0.4792
16.8305 11.1545 -10.6986 -0.8245 0.2900 0.4859
-1.0285 6.2469 31.7744 -0.5743 -0.2367 -0.7837
-21.0567 -2.7299 -1.0711 0.8318 0.3461 -0.4340
-4.6477 13.2280 23.1732 -0.5786 0.2740 -0.7682
14.0007 8.7827 15.6358 -0.9763 -0.1819 -0.1175
4.9728 15.0645 -18.3676 -0.4524 0.8297 0.3269
4.6656 17.2940 -7.8905 -0.6486 0.7581 0.0672

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            55081
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.549
_diffrn_reflns_theta_min         3.370
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5096
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00  10.00   0.25   20.00    --  -24.98 -77.00-180.00  468
  2  ω     57.00 118.00   0.25   20.00    --   26.85 178.00-150.00  244
  3  ω     -4.00 103.00   0.25   20.00    --   26.85  57.00  30.00  428
  4  ω     -5.00  29.00   0.25   20.00    --  -24.98  19.00 120.00  136
  5  ω    -22.00  53.00   0.25   20.00    --  -24.98  38.00 -60.00  300
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0344690000
_diffrn_orient_matrix_UB_12      -0.0339194000
_diffrn_orient_matrix_UB_13      -0.0125212000
_diffrn_orient_matrix_UB_21      -0.0210508000
_diffrn_orient_matrix_UB_22      0.0420367000
_diffrn_orient_matrix_UB_23      -0.0163951000
_diffrn_orient_matrix_UB_31      0.0232866000
_diffrn_orient_matrix_UB_32      -0.0122097000
_diffrn_orient_matrix_UB_33      -0.0215098000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13489
_reflns_number_total             18675
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     32.50
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.48a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.48a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.48a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.098
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         18675
_refine_ls_number_restraints     126
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0458
_refine_ls_restrained_S_all      1.024
_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)+(0.0551P)²+2.8549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1252
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C26B \\sim C27 \\sim C25B: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 1.7A
C21A \\sim C22A \\sim C23A \\sim C24A \\sim C21B \\sim C24B \\sim C22B \\sim
C23B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.02
within 1.7A
P4B \\sim P3B \\sim P3A \\sim P2A: within 2.5A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2.5A
3. Others
 Sof(Fe2B)=1-FVAR(1)
 Sof(Fe2A)=FVAR(1)
 Fixed Sof: Fe1A(0.92) P1A(0.92) P2A(0.92) P3A(0.92) P5A(0.92) P4A(0.92)
 H27A(0.92) H27B(0.92) H27C(0.08) H27D(0.08) C25A(0.92) H25A(0.92) H25B(0.92)
 C26A(0.92) H26A(0.92) H26B(0.92) C21A(0.92) C22A(0.92) H22A(0.92) H22B(0.92)
 H22C(0.92) C23A(0.92) H23A(0.92) H23B(0.92) H23C(0.92) C24A(0.92) H24A(0.92)
 H24B(0.92) H24C(0.92) P1B(0.08) P2B(0.08) C21B(0.08) C24B(0.08) H24D(0.08)
 H24E(0.08) H24F(0.08) C22B(0.08) H22D(0.08) H22E(0.08) H22F(0.08) C23B(0.08)
 H23D(0.08) H23E(0.08) H23F(0.08) P5B(0.08) P4B(0.08) P3B(0.08) Fe1B(0.08)
 C26B(0.08) H26C(0.08) H26D(0.08) C25B(0.08) H25C(0.08) H25D(0.08)
4.a Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C27(H27C,H27D), C25A(H25A,H25B), C26A(H26A,H26B), C26B(H26C,
 H26D), C25B(H25C,H25D)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C16(H16A,H16B,H16C), C6(H6A,H6B,H6C),
 C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
  C30(H30A,H30B,H30C), C22A(H22A,H22B,H22C), C23A(H23A,H23B,H23C), C24A(H24A,
 H24B,H24C), C17(H17A,H17B,H17C), C29(H29A,H29B,H29C), C18(H18A,H18B,H18C),
 C31(H31A,H31B,H31C), C24B(H24D,H24E,H24F), C22B(H22D,H22E,H22F), C23B(H23D,
 H23E,H23F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.29758(6) 0.41643(5) 0.19378(3) 0.02469(12) Uani 0.92 1 d . . P A 1
Fe2A Fe 0.79007(11) 0.3638(3) 0.50106(7) 0.0234(3) Uani 0.86(2) 1 d . . P B 1
P6A P 0.59279(3) 0.32507(4) 0.46266(2) 0.02691(10) Uani 1 1 d . . . . .
P1A P 0.49600(3) 0.44066(4) 0.23521(2) 0.02358(10) Uani 0.92 1 d . . P A 1
P7A P 0.66400(4) 0.40295(4) 0.53619(2) 0.03000(10) Uani 1 1 d . . . . .
P2A P 0.40092(5) 0.54808(5) 0.19009(3) 0.02650(13) Uani 0.92 1 d . U P A 1
P10A P 0.70321(4) 0.26087(4) 0.43288(2) 0.03072(11) Uani 1 1 d . . . . .
P3A P 0.35433(11) 0.46084(11) 0.11486(7) 0.0341(3) Uani 0.92 1 d . U P A 1
P9A P 0.77179(4) 0.18514(5) 0.50709(3) 0.03796(12) Uani 1 1 d . . . . .
P8A P 0.74648(4) 0.27896(5) 0.57551(2) 0.03715(12) Uani 1 1 d . . . . .
P5A P 0.41393(4) 0.30474(4) 0.22972(2) 0.03052(11) Uani 0.92 1 d . . P A 1
P4A P 0.36413(6) 0.30005(7) 0.14097(4) 0.03660(19) Uani 0.92 1 d . . P A 1
C2 C 0.21992(13) 0.37765(15) 0.25288(8) 0.0291(4) Uani 1 1 d . . . . .
C3 C 0.18464(13) 0.33162(16) 0.19979(8) 0.0297(4) Uani 1 1 d . . . . .
C14 C 0.86300(15) 0.49320(16) 0.53450(8) 0.0336(4) Uani 1 1 d . . . . .
C11 C 0.86361(15) 0.43083(18) 0.44556(9) 0.0359(4) Uani 1 1 d . . . . .
C27 C 0.55015(14) 0.43072(17) 0.41288(8) 0.0332(4) Uani 1 1 d . U . . .
H27A H 0.487828 0.444143 0.414446 0.040 Uiso 0.92 1 calc R U P C 1
H27B H 0.583754 0.495438 0.424481 0.040 Uiso 0.92 1 calc R U P C 1
H27C H 0.509906 0.474298 0.430098 0.040 Uiso 0.08 1 calc R U P D 2
H27D H 0.600326 0.475413 0.408300 0.040 Uiso 0.08 1 calc R U P D 2
C13 C 0.91775(14) 0.40345(18) 0.53929(10) 0.0382(5) Uani 1 1 d . . . . .
C1 C 0.22121(15) 0.48760(16) 0.24608(8) 0.0336(4) Uani 1 1 d . . . . .
C15 C 0.82782(14) 0.51047(17) 0.47574(8) 0.0334(4) Uani 1 1 d . . . . .
C4 C 0.16432(13) 0.41384(17) 0.15924(8) 0.0316(4) Uani 1 1 d . . . . .
C25A C 0.50968(16) 0.48305(17) 0.30910(8) 0.0296(4) Uani 0.92 1 d . . P A 1
H25A H 0.543235 0.549276 0.313817 0.035 Uiso 0.92 1 calc R U P A 1
H25B H 0.450872 0.497305 0.317455 0.035 Uiso 0.92 1 calc R U P A 1
C12 C 0.91852(15) 0.36581(18) 0.48451(10) 0.0389(5) Uani 1 1 d . . . . .
C5 C 0.18630(14) 0.51014(17) 0.18800(9) 0.0340(4) Uani 1 1 d . . . . .
C28 C 0.49702(14) 0.24012(17) 0.46869(9) 0.0340(4) Uani 1 1 d . . . . .
C8 C 0.16822(16) 0.21747(18) 0.18975(10) 0.0399(5) Uani 1 1 d . . . . .
H8A H 0.169261 0.201056 0.150497 0.060 Uiso 1 1 calc R U . . .
H8B H 0.110574 0.199222 0.197732 0.060 Uiso 1 1 calc R U . . .
H8C H 0.214064 0.177359 0.214449 0.060 Uiso 1 1 calc R U . . .
C7 C 0.24452(17) 0.31922(19) 0.30725(9) 0.0401(5) Uani 1 1 d . . . . .
H7A H 0.273828 0.253806 0.300924 0.060 Uiso 1 1 calc R U . . .
H7B H 0.191335 0.303740 0.321795 0.060 Uiso 1 1 calc R U . . .
H7C H 0.284463 0.361963 0.334548 0.060 Uiso 1 1 calc R U . . .
C26A C 0.55684(19) 0.4039(2) 0.35166(9) 0.0412(6) Uani 0.92 1 d . . P A 1
H26A H 0.619657 0.400950 0.348974 0.049 Uiso 0.92 1 calc R U P A 1
H26B H 0.531145 0.333898 0.342085 0.049 Uiso 0.92 1 calc R U P A 1
C16 C 0.84986(19) 0.4212(2) 0.38278(10) 0.0512(6) Uani 1 1 d . . . . .
H16A H 0.843307 0.347435 0.372136 0.077 Uiso 1 1 calc R U . . .
H16B H 0.900680 0.450589 0.369833 0.077 Uiso 1 1 calc R U . . .
H16C H 0.796611 0.459384 0.365441 0.077 Uiso 1 1 calc R U . . .
C6 C 0.2470(2) 0.56738(19) 0.29148(10) 0.0489(6) Uani 1 1 d . . . . .
H6A H 0.286499 0.535417 0.323535 0.073 Uiso 1 1 calc R U . . .
H6B H 0.194181 0.593317 0.303460 0.073 Uiso 1 1 calc R U . . .
H6C H 0.277115 0.625581 0.277140 0.073 Uiso 1 1 calc R U . . .
C10 C 0.17052(19) 0.61699(19) 0.16272(12) 0.0483(6) Uani 1 1 d . . . . .
H10A H 0.217722 0.664018 0.180530 0.073 Uiso 1 1 calc R U . . .
H10B H 0.113896 0.643542 0.168797 0.073 Uiso 1 1 calc R U . . .
H10C H 0.169646 0.613190 0.122333 0.073 Uiso 1 1 calc R U . . .
C21A C 0.60767(14) 0.42879(16) 0.21708(9) 0.0284(4) Uani 0.92 1 d . U P A 1
C9 C 0.12240(16) 0.4005(2) 0.09836(9) 0.0438(5) Uani 1 1 d . . . . .
H9A H 0.142358 0.456375 0.076316 0.066 Uiso 1 1 calc R U . . .
H9B H 0.058268 0.403825 0.093991 0.066 Uiso 1 1 calc R U . . .
H9C H 0.139220 0.332724 0.085074 0.066 Uiso 1 1 calc R U . . .
C19 C 0.8467(2) 0.5608(2) 0.58201(10) 0.0501(6) Uani 1 1 d . . . . .
H19A H 0.789312 0.595088 0.571144 0.075 Uiso 1 1 calc R U . . .
H19B H 0.892910 0.613853 0.590529 0.075 Uiso 1 1 calc R U . . .
H19C H 0.847091 0.517515 0.615321 0.075 Uiso 1 1 calc R U . . .
C20 C 0.77119(18) 0.5992(2) 0.45109(11) 0.0470(6) Uani 1 1 d . . . . .
H20A H 0.736644 0.578714 0.414429 0.071 Uiso 1 1 calc R U . . .
H20B H 0.808241 0.659284 0.446457 0.071 Uiso 1 1 calc R U . . .
H20C H 0.731387 0.618173 0.476167 0.071 Uiso 1 1 calc R U . . .
C30 C 0.5323(2) 0.1417(2) 0.50117(13) 0.0547(7) Uani 1 1 d . . . . .
H30A H 0.564366 0.161210 0.538673 0.082 Uiso 1 1 calc R U . . .
H30B H 0.572015 0.105028 0.481012 0.082 Uiso 1 1 calc R U . . .
H30C H 0.483059 0.095872 0.504630 0.082 Uiso 1 1 calc R U . . .
C22A C 0.65327(19) 0.3302(2) 0.24287(13) 0.0445(6) Uani 0.92 1 d . U P A 1
H22A H 0.705727 0.317257 0.227078 0.067 Uiso 0.92 1 calc R U P A 1
H22B H 0.612927 0.270834 0.234505 0.067 Uiso 0.92 1 calc R U P A 1
H22C H 0.670554 0.338902 0.283641 0.067 Uiso 0.92 1 calc R U P A 1
C23A C 0.66059(17) 0.5262(2) 0.23629(13) 0.0458(6) Uani 0.92 1 d . U P A 1
H23A H 0.673554 0.528977 0.277410 0.069 Uiso 0.92 1 calc R U P A 1
H23B H 0.626645 0.588013 0.221389 0.069 Uiso 0.92 1 calc R U P A 1
H23C H 0.715811 0.524483 0.222487 0.069 Uiso 0.92 1 calc R U P A 1
C24A C 0.5940(2) 0.4195(3) 0.15246(12) 0.0438(6) Uani 0.92 1 d . U P A 1
H24A H 0.561736 0.480628 0.134985 0.066 Uiso 0.92 1 calc R U P A 1
H24B H 0.560248 0.356121 0.140063 0.066 Uiso 0.92 1 calc R U P A 1
H24C H 0.651327 0.415701 0.141392 0.066 Uiso 0.92 1 calc R U P A 1
C17 C 0.97357(18) 0.2752(2) 0.47180(14) 0.0571(7) Uani 1 1 d . . . . .
H17A H 1.034838 0.297730 0.475465 0.086 Uiso 1 1 calc R U . . .
H17B H 0.951246 0.250797 0.433400 0.086 Uiso 1 1 calc R U . . .
H17C H 0.970385 0.218353 0.498290 0.086 Uiso 1 1 calc R U . . .
C29 C 0.4374(2) 0.3009(2) 0.49973(13) 0.0544(7) Uani 1 1 d . . . . .
H29A H 0.389013 0.255946 0.505799 0.082 Uiso 1 1 calc R U . . .
H29B H 0.413450 0.361724 0.477371 0.082 Uiso 1 1 calc R U . . .
H29C H 0.471267 0.324226 0.536064 0.082 Uiso 1 1 calc R U . . .
C18 C 0.97071(19) 0.3598(2) 0.59336(12) 0.0577(7) Uani 1 1 d . . . . .
H18A H 0.967622 0.283360 0.592388 0.087 Uiso 1 1 calc R U . . .
H18B H 0.946672 0.385708 0.625148 0.087 Uiso 1 1 calc R U . . .
H18C H 1.032154 0.381898 0.597589 0.087 Uiso 1 1 calc R U . . .
C31 C 0.44833(19) 0.2080(3) 0.41010(12) 0.0589(8) Uani 1 1 d . . . . .
H31A H 0.401606 0.158327 0.413481 0.088 Uiso 1 1 calc R U . . .
H31B H 0.489745 0.175152 0.389741 0.088 Uiso 1 1 calc R U . . .
H31C H 0.422448 0.269910 0.389536 0.088 Uiso 1 1 calc R U . . .
P1B P 0.4828(5) 0.3291(5) 0.2260(2) 0.0308(13) Uani 0.08 1 d . . P A 2
P2B P 0.4249(4) 0.4646(4) 0.2508(2) 0.0232(10) Uani 0.08 1 d . . P A 2
C21B C 0.5976(19) 0.358(2) 0.2057(13) 0.040(4) Uani 0.08 1 d . U P A 2
C24B C 0.609(2) 0.265(3) 0.1711(11) 0.043(6) Uani 0.08 1 d . U P A 2
H24D H 0.623461 0.204464 0.195624 0.064 Uiso 0.08 1 calc R U P A 2
H24E H 0.656171 0.278272 0.150730 0.064 Uiso 0.08 1 calc R U P A 2
H24F H 0.553773 0.252031 0.144272 0.064 Uiso 0.08 1 calc R U P A 2
C22B C 0.665(2) 0.365(2) 0.2636(11) 0.035(4) Uani 0.08 1 d . U P A 2
H22D H 0.660060 0.433597 0.280756 0.052 Uiso 0.08 1 calc R U P A 2
H22E H 0.725205 0.356421 0.257055 0.052 Uiso 0.08 1 calc R U P A 2
H22F H 0.652484 0.310163 0.288746 0.052 Uiso 0.08 1 calc R U P A 2
C23B C 0.599(2) 0.444(3) 0.1735(15) 0.036(5) Uani 0.08 1 d . U P A 2
H23D H 0.541691 0.451333 0.147557 0.054 Uiso 0.08 1 calc R U P A 2
H23E H 0.645428 0.438024 0.151948 0.054 Uiso 0.08 1 calc R U P A 2
H23F H 0.609063 0.506397 0.197548 0.054 Uiso 0.08 1 calc R U P A 2
P5B P 0.3707(7) 0.3308(7) 0.1537(4) 0.0311(17) Uani 0.08 1 d . . P A 2
P4B P 0.3475(15) 0.4845(12) 0.1195(7) 0.031(2) Uani 0.08 1 d . U P A 2
P3B P 0.3869(6) 0.5878(7) 0.1914(3) 0.0327(16) Uani 0.08 1 d . U P A 2
Fe1B Fe 0.2929(7) 0.4445(5) 0.1999(3) 0.0255(14) Uani 0.08 1 d . . P A 2
Fe2B Fe 0.7857(9) 0.3851(17) 0.4994(5) 0.0334(16) Uani 0.14(2) 1 d . . P B 2
C26B C 0.5024(16) 0.3986(19) 0.3557(8) 0.025(3) Uani 0.08 1 d . U P A 2
H26C H 0.450616 0.355041 0.358315 0.030 Uiso 0.08 1 calc R U P A 2
H26D H 0.541615 0.358371 0.335992 0.030 Uiso 0.08 1 calc R U P A 2
C25B C 0.4717(17) 0.508(2) 0.3225(9) 0.028(4) Uani 0.08 1 d . U P A 2
H25C H 0.522596 0.555002 0.323081 0.033 Uiso 0.08 1 calc R U P A 2
H25D H 0.427145 0.544729 0.339443 0.033 Uiso 0.08 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1A P2A 2.3406(11) . ?
Fe1A P3A 2.3337(19) . ?
Fe1A P5A 2.3327(10) . ?
Fe1A P4A 2.3368(11) . ?
Fe1A C2 2.109(2) . ?
Fe1A C3 2.091(2) . ?
Fe1A C1 2.109(2) . ?
Fe1A C4 2.071(2) . ?
Fe1A C5 2.084(2) . ?
Fe2A P7A 2.3381(16) . ?
Fe2A P10A 2.326(2) . ?
Fe2A P9A 2.314(3) . ?
Fe2A P8A 2.323(2) . ?
Fe2A C14 2.079(3) . ?
Fe2A C11 2.114(3) . ?
Fe2A C13 2.077(3) . ?
Fe2A C15 2.097(4) . ?
Fe2A C12 2.110(3) . ?
P6A P7A 2.1503(7) . ?
P6A P10A 2.1508(7) . ?
P6A C27 1.848(2) . ?
P6A C28 1.870(2) . ?
P1A P2A 2.1514(9) . ?
P1A P5A 2.1454(7) . ?
P1A C25A 1.847(2) . ?
P1A C21A 1.876(2) . ?
P7A P8A 2.1419(8) . ?
P7A Fe2B 2.256(15) . ?
P2A P3A 2.1422(15) . ?
P10A P9A 2.1361(8) . ?
P10A Fe2B 2.441(15) . ?
P3A P4A 2.1518(18) . ?
P9A P8A 2.1499(9) . ?
P9A Fe2B 2.58(2) . ?
P8A Fe2B 2.468(13) . ?
P5A P4A 2.1422(11) . ?
C2 C3 1.425(3) . ?
C2 C1 1.419(3) . ?
C2 C7 1.500(3) . ?
C2 Fe1B 2.063(10) . ?
C3 C4 1.434(3) . ?
C3 C8 1.496(3) . ?
C3 Fe1B 2.216(10) . ?
C14 C13 1.420(3) . ?
C14 C15 1.441(3) . ?
C14 C19 1.504(3) . ?
C14 Fe2B 1.917(15) . ?
C11 C15 1.431(3) . ?
C11 C12 1.412(3) . ?
C11 C16 1.503(3) . ?
C11 Fe2B 2.034(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 H27C 0.9900 . ?
C27 H27D 0.9900 . ?
C27 C26A 1.550(3) . ?
C27 C26B 1.50(2) . ?
C13 C12 1.418(3) . ?
C13 C18 1.512(3) . ?
C13 Fe2B 2.098(13) . ?
C1 C5 1.437(3) . ?
C1 C6 1.499(3) . ?
C1 Fe1B 1.816(9) . ?
C15 C20 1.488(3) . ?
C15 Fe2B 1.866(17) . ?
C4 C5 1.425(3) . ?
C4 C9 1.503(3) . ?
C4 Fe1B 2.080(10) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C25A C26A 1.527(3) . ?
C12 C17 1.508(3) . ?
C12 Fe2B 2.175(16) . ?
C5 C10 1.500(3) . ?
C5 Fe1B 1.827(9) . ?
C28 C30 1.530(3) . ?
C28 C29 1.519(3) . ?
C28 C31 1.530(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C21A C22A 1.521(3) . ?
C21A C23A 1.515(3) . ?
C21A C24A 1.547(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
P1B P2B 2.098(9) . ?
P1B C21B 1.98(3) . ?
P1B P5B 2.213(12) . ?
P2B P3B 2.140(10) . ?
P2B Fe1B 2.188(11) . ?
P2B C25B 1.84(2) . ?
C21B C24B 1.49(4) . ?
C21B C22B 1.58(4) . ?
C21B C23B 1.36(5) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
P5B P4B 2.140(18) . ?
P5B Fe1B 2.318(12) . ?
P4B P3B 2.179(19) . ?
P4B Fe1B 2.33(2) . ?
P3B Fe1B 2.378(13) . ?
C26B H26C 0.9900 . ?
C26B H26D 0.9900 . ?
C26B C25B 1.64(3) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3A Fe1A P2A 54.55(4) . . ?
P3A Fe1A P4A 54.87(4) . . ?
P5A Fe1A P2A 88.37(4) . . ?
P5A Fe1A P3A 93.85(5) . . ?
P5A Fe1A P4A 54.61(3) . . ?
P4A Fe1A P2A 93.34(4) . . ?
C2 Fe1A P2A 133.15(6) . . ?
C2 Fe1A P3A 167.60(8) . . ?
C2 Fe1A P5A 96.00(6) . . ?
C2 Fe1A P4A 126.72(7) . . ?
C3 Fe1A P2A 165.17(7) . . ?
C3 Fe1A P3A 129.94(7) . . ?
C3 Fe1A P5A 104.58(6) . . ?
C3 Fe1A P4A 100.04(6) . . ?
C3 Fe1A C2 39.67(7) . . ?
C3 Fe1A C1 66.67(8) . . ?
C1 Fe1A P2A 100.51(6) . . ?
C1 Fe1A P3A 137.60(7) . . ?
C1 Fe1A P5A 121.67(7) . . ?
C1 Fe1A P4A 165.68(7) . . ?
C1 Fe1A C2 39.32(8) . . ?
C4 Fe1A P2A 129.20(7) . . ?
C4 Fe1A P3A 100.36(8) . . ?
C4 Fe1A P5A 141.04(7) . . ?
C4 Fe1A P4A 106.34(7) . . ?
C4 Fe1A C2 67.24(8) . . ?
C4 Fe1A C3 40.31(8) . . ?
C4 Fe1A C1 67.44(9) . . ?
C4 Fe1A C5 40.13(8) . . ?
C5 Fe1A P2A 98.43(7) . . ?
C5 Fe1A P3A 104.28(7) . . ?
C5 Fe1A P5A 161.33(7) . . ?
C5 Fe1A P4A 141.32(7) . . ?
C5 Fe1A C2 66.69(8) . . ?
C5 Fe1A C3 67.04(9) . . ?
C5 Fe1A C1 40.08(8) . . ?
P10A Fe2A P7A 88.49(6) . . ?
P9A Fe2A P7A 93.86(9) . . ?
P9A Fe2A P10A 54.81(7) . . ?
P9A Fe2A P8A 55.24(7) . . ?
P8A Fe2A P7A 54.71(4) . . ?
P8A Fe2A P10A 94.16(10) . . ?
C14 Fe2A P7A 96.65(11) . . ?
C14 Fe2A P10A 157.43(15) . . ?
C14 Fe2A P9A 145.87(13) . . ?
C14 Fe2A P8A 106.77(9) . . ?
C14 Fe2A C11 66.72(11) . . ?
C14 Fe2A C15 40.36(10) . . ?
C14 Fe2A C12 66.64(11) . . ?
C11 Fe2A P7A 137.90(17) . . ?
C11 Fe2A P10A 94.90(8) . . ?
C11 Fe2A P9A 122.05(11) . . ?
C11 Fe2A P8A 164.63(12) . . ?
C13 Fe2A P7A 125.21(11) . . ?
C13 Fe2A P10A 145.41(12) . . ?
C13 Fe2A P9A 109.36(14) . . ?
C13 Fe2A P8A 99.51(11) . . ?
C13 Fe2A C14 39.97(10) . . ?
C13 Fe2A C11 66.33(11) . . ?
C13 Fe2A C15 67.35(11) . . ?
C13 Fe2A C12 39.59(10) . . ?
C15 Fe2A P7A 102.55(13) . . ?
C15 Fe2A P10A 117.06(12) . . ?
C15 Fe2A P9A 161.76(9) . . ?
C15 Fe2A P8A 142.11(11) . . ?
C15 Fe2A C11 39.74(10) . . ?
C15 Fe2A C12 66.65(11) . . ?
C12 Fe2A P7A 163.12(14) . . ?
C12 Fe2A P10A 107.85(9) . . ?
C12 Fe2A P9A 99.00(12) . . ?
C12 Fe2A P8A 125.88(14) . . ?
C12 Fe2A C11 39.07(10) . . ?
P7A P6A P10A 98.34(3) . . ?
C27 P6A P7A 105.19(7) . . ?
C27 P6A P10A 105.37(7) . . ?
C27 P6A C28 106.91(10) . . ?
C28 P6A P7A 119.33(7) . . ?
C28 P6A P10A 120.11(7) . . ?
P5A P1A P2A 98.58(3) . . ?
C25A P1A P2A 104.01(8) . . ?
C25A P1A P5A 104.56(8) . . ?
C25A P1A C21A 108.59(10) . . ?
C21A P1A P2A 120.23(7) . . ?
C21A P1A P5A 118.92(7) . . ?
P6A P7A Fe2A 85.75(5) . . ?
P6A P7A Fe2B 87.5(3) . . ?
P8A P7A Fe2A 62.29(8) . . ?
P8A P7A P6A 100.91(3) . . ?
P8A P7A Fe2B 68.2(5) . . ?
P1A P2A Fe1A 85.70(3) . . ?
P3A P2A Fe1A 62.56(5) . . ?
P3A P2A P1A 100.49(5) . . ?
P6A P10A Fe2A 86.04(5) . . ?
P6A P10A Fe2B 82.9(4) . . ?
P9A P10A Fe2A 62.31(8) . . ?
P9A P10A P6A 100.71(3) . . ?
P9A P10A Fe2B 68.3(4) . . ?
P2A P3A Fe1A 62.89(5) . . ?
P2A P3A P4A 104.81(8) . . ?
P4A P3A Fe1A 62.64(5) . . ?
P10A P9A Fe2A 62.88(5) . . ?
P10A P9A P8A 105.20(3) . . ?
P10A P9A Fe2B 61.5(3) . . ?
P8A P9A Fe2A 62.59(4) . . ?
P8A P9A Fe2B 62.1(3) . . ?
P7A P8A Fe2A 63.00(6) . . ?
P7A P8A P9A 104.73(3) . . ?
P7A P8A Fe2B 58.1(5) . . ?
P9A P8A Fe2A 62.17(7) . . ?
P9A P8A Fe2B 67.6(5) . . ?
P1A P5A Fe1A 86.03(3) . . ?
P4A P5A Fe1A 62.79(3) . . ?
P4A P5A P1A 100.15(4) . . ?
P3A P4A Fe1A 62.49(5) . . ?
P5A P4A Fe1A 62.59(3) . . ?
P5A P4A P3A 105.09(5) . . ?
C3 C2 Fe1A 69.49(11) . . ?
C3 C2 C7 125.13(18) . . ?
C3 C2 Fe1B 76.5(2) . . ?
C1 C2 Fe1A 70.33(11) . . ?
C1 C2 C3 108.49(17) . . ?
C1 C2 C7 126.22(18) . . ?
C1 C2 Fe1B 59.5(2) . . ?
C7 C2 Fe1A 129.60(16) . . ?
C7 C2 Fe1B 133.0(3) . . ?
C2 C3 Fe1A 70.84(11) . . ?
C2 C3 C4 108.09(17) . . ?
C2 C3 C8 125.06(18) . . ?
C2 C3 Fe1B 64.8(2) . . ?
C4 C3 Fe1A 69.09(11) . . ?
C4 C3 C8 126.79(18) . . ?
C4 C3 Fe1B 65.4(2) . . ?
C8 C3 Fe1A 127.91(16) . . ?
C8 C3 Fe1B 137.9(3) . . ?
C13 C14 Fe2A 69.91(14) . . ?
C13 C14 C15 107.95(18) . . ?
C13 C14 C19 126.3(2) . . ?
C13 C14 Fe2B 76.3(7) . . ?
C15 C14 Fe2A 70.46(14) . . ?
C15 C14 C19 125.7(2) . . ?
C15 C14 Fe2B 65.7(4) . . ?
C19 C14 Fe2A 126.68(17) . . ?
C19 C14 Fe2B 124.9(5) . . ?
C15 C11 Fe2A 69.48(14) . . ?
C15 C11 C16 126.0(2) . . ?
C15 C11 Fe2B 62.3(7) . . ?
C12 C11 Fe2A 70.30(15) . . ?
C12 C11 C15 108.70(18) . . ?
C12 C11 C16 125.2(2) . . ?
C12 C11 Fe2B 75.9(6) . . ?
C16 C11 Fe2A 128.94(17) . . ?
C16 C11 Fe2B 130.2(4) . . ?
P6A C27 H27A 109.1 . . ?
P6A C27 H27B 109.1 . . ?
P6A C27 H27C 108.1 . . ?
P6A C27 H27D 108.1 . . ?
H27A C27 H27B 107.8 . . ?
H27C C27 H27D 107.3 . . ?
C26A C27 P6A 112.48(15) . . ?
C26A C27 H27A 109.1 . . ?
C26A C27 H27B 109.1 . . ?
C26B C27 P6A 116.9(9) . . ?
C26B C27 H27C 108.1 . . ?
C26B C27 H27D 108.1 . . ?
C14 C13 Fe2A 70.12(15) . . ?
C14 C13 C18 125.7(2) . . ?
C14 C13 Fe2B 62.6(6) . . ?
C12 C13 Fe2A 71.45(13) . . ?
C12 C13 C14 108.34(19) . . ?
C12 C13 C18 125.8(2) . . ?
C12 C13 Fe2B 73.6(4) . . ?
C18 C13 Fe2A 127.1(2) . . ?
C18 C13 Fe2B 132.3(4) . . ?
C2 C1 Fe1A 70.35(12) . . ?
C2 C1 C5 107.62(17) . . ?
C2 C1 C6 126.8(2) . . ?
C2 C1 Fe1B 78.2(3) . . ?
C5 C1 Fe1A 69.04(12) . . ?
C5 C1 C6 125.4(2) . . ?
C5 C1 Fe1B 67.1(3) . . ?
C6 C1 Fe1A 129.70(17) . . ?
C6 C1 Fe1B 123.8(3) . . ?
C14 C15 Fe2A 69.18(12) . . ?
C14 C15 C20 126.4(2) . . ?
C14 C15 Fe2B 69.5(4) . . ?
C11 C15 Fe2A 70.77(13) . . ?
C11 C15 C14 106.81(18) . . ?
C11 C15 C20 126.6(2) . . ?
C11 C15 Fe2B 74.9(6) . . ?
C20 C15 Fe2A 128.76(18) . . ?
C20 C15 Fe2B 124.5(6) . . ?
C3 C4 Fe1A 70.60(11) . . ?
C3 C4 C9 125.9(2) . . ?
C3 C4 Fe1B 75.7(3) . . ?
C5 C4 Fe1A 70.43(12) . . ?
C5 C4 C3 107.48(17) . . ?
C5 C4 C9 126.5(2) . . ?
C5 C4 Fe1B 59.4(2) . . ?
C9 C4 Fe1A 127.07(16) . . ?
C9 C4 Fe1B 132.5(3) . . ?
P1A C25A H25A 108.7 . . ?
P1A C25A H25B 108.7 . . ?
H25A C25A H25B 107.6 . . ?
C26A C25A P1A 114.21(16) . . ?
C26A C25A H25A 108.7 . . ?
C26A C25A H25B 108.7 . . ?
C11 C12 Fe2A 70.63(15) . . ?
C11 C12 C13 108.19(19) . . ?
C11 C12 C17 127.4(2) . . ?
C11 C12 Fe2B 65.1(4) . . ?
C13 C12 Fe2A 68.96(13) . . ?
C13 C12 C17 124.3(2) . . ?
C13 C12 Fe2B 67.7(4) . . ?
C17 C12 Fe2A 128.6(2) . . ?
C17 C12 Fe2B 135.6(6) . . ?
C1 C5 Fe1A 70.88(12) . . ?
C1 C5 C10 125.8(2) . . ?
C1 C5 Fe1B 66.4(3) . . ?
C4 C5 Fe1A 69.44(12) . . ?
C4 C5 C1 108.32(18) . . ?
C4 C5 C10 125.8(2) . . ?
C4 C5 Fe1B 78.4(3) . . ?
C10 C5 Fe1A 128.22(16) . . ?
C10 C5 Fe1B 123.6(3) . . ?
C30 C28 P6A 108.16(16) . . ?
C29 C28 P6A 108.17(16) . . ?
C29 C28 C30 110.9(2) . . ?
C29 C28 C31 111.3(2) . . ?
C31 C28 P6A 109.68(16) . . ?
C31 C28 C30 108.6(2) . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C27 C26A H26A 109.0 . . ?
C27 C26A H26B 109.0 . . ?
C25A C26A C27 112.8(2) . . ?
C25A C26A H26A 109.0 . . ?
C25A C26A H26B 109.0 . . ?
H26A C26A H26B 107.8 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C22A C21A P1A 110.25(16) . . ?
C22A C21A C24A 108.2(2) . . ?
C23A C21A P1A 109.26(15) . . ?
C23A C21A C22A 112.2(2) . . ?
C23A C21A C24A 109.5(2) . . ?
C24A C21A P1A 107.32(16) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P2B P1B P5B 84.6(4) . . ?
C21B P1B P2B 111.9(9) . . ?
C21B P1B P5B 113.9(10) . . ?
P1B P2B P3B 119.5(4) . . ?
P1B P2B Fe1B 98.3(3) . . ?
P3B P2B Fe1B 66.6(4) . . ?
C25B P2B P1B 114.4(9) . . ?
C25B P2B P3B 114.9(9) . . ?
C25B P2B Fe1B 136.2(9) . . ?
C24B C21B P1B 102(2) . . ?
C24B C21B C22B 115(2) . . ?
C22B C21B P1B 105.1(19) . . ?
C23B C21B P1B 114(2) . . ?
C23B C21B C24B 108(3) . . ?
C23B C21B C22B 113(3) . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
P1B P5B Fe1B 91.4(4) . . ?
P4B P5B P1B 111.3(7) . . ?
P4B P5B Fe1B 63.0(6) . . ?
P5B P4B P3B 104.4(7) . . ?
P5B P4B Fe1B 62.2(6) . . ?
P3B P4B Fe1B 63.5(6) . . ?
P2B P3B P4B 95.1(6) . . ?
P2B P3B Fe1B 57.6(3) . . ?
P4B P3B Fe1B 61.4(6) . . ?
C2 Fe1B C3 38.7(2) . . ?
C2 Fe1B C4 67.9(3) . . ?
C2 Fe1B P2B 105.3(4) . . ?
C2 Fe1B P5B 116.4(4) . . ?
C2 Fe1B P4B 161.6(6) . . ?
C2 Fe1B P3B 142.8(4) . . ?
C3 Fe1B P5B 93.3(3) . . ?
C3 Fe1B P4B 122.9(6) . . ?
C3 Fe1B P3B 168.8(5) . . ?
C1 Fe1B C2 42.3(2) . . ?
C1 Fe1B C3 69.0(4) . . ?
C1 Fe1B C4 72.7(4) . . ?
C1 Fe1B C5 46.5(3) . . ?
C1 Fe1B P2B 103.5(4) . . ?
C1 Fe1B P5B 158.7(5) . . ?
C1 Fe1B P4B 144.9(5) . . ?
C1 Fe1B P3B 106.2(4) . . ?
C4 Fe1B C3 38.84(19) . . ?
C4 Fe1B P2B 173.0(5) . . ?
C4 Fe1B P5B 101.2(4) . . ?
C4 Fe1B P4B 96.7(6) . . ?
C4 Fe1B P3B 130.6(4) . . ?
C5 Fe1B C2 72.4(4) . . ?
C5 Fe1B C3 68.8(4) . . ?
C5 Fe1B C4 42.2(2) . . ?
C5 Fe1B P2B 138.7(4) . . ?
C5 Fe1B P5B 139.0(5) . . ?
C5 Fe1B P4B 103.5(6) . . ?
C5 Fe1B P3B 100.5(4) . . ?
P2B Fe1B C3 134.6(4) . . ?
P2B Fe1B P5B 80.2(4) . . ?
P2B Fe1B P4B 89.6(7) . . ?
P2B Fe1B P3B 55.7(3) . . ?
P5B Fe1B P4B 54.8(5) . . ?
P5B Fe1B P3B 93.2(5) . . ?
P4B Fe1B P3B 55.1(6) . . ?
P7A Fe2B P10A 87.6(4) . . ?
P7A Fe2B P9A 89.0(4) . . ?
P7A Fe2B P8A 53.7(2) . . ?
P10A Fe2B P9A 50.2(4) . . ?
P10A Fe2B P8A 87.8(5) . . ?
P8A Fe2B P9A 50.3(3) . . ?
C14 Fe2B P7A 104.4(8) . . ?
C14 Fe2B P10A 164.7(6) . . ?
C14 Fe2B P9A 137.6(8) . . ?
C14 Fe2B P8A 106.8(5) . . ?
C14 Fe2B C11 71.3(4) . . ?
C14 Fe2B C13 41.1(3) . . ?
C14 Fe2B C12 68.1(4) . . ?
C11 Fe2B P7A 151.2(11) . . ?
C11 Fe2B P10A 93.6(5) . . ?
C11 Fe2B P9A 113.7(9) . . ?
C11 Fe2B P8A 155.1(11) . . ?
C11 Fe2B C13 67.4(4) . . ?
C11 Fe2B C12 39.0(3) . . ?
C13 Fe2B P7A 128.5(6) . . ?
C13 Fe2B P10A 135.6(10) . . ?
C13 Fe2B P9A 99.5(8) . . ?
C13 Fe2B P8A 94.5(5) . . ?
C13 Fe2B C12 38.7(3) . . ?
C15 Fe2B P7A 114.0(11) . . ?
C15 Fe2B P10A 121.8(5) . . ?
C15 Fe2B P9A 156.3(9) . . ?
C15 Fe2B P8A 149.1(8) . . ?
C15 Fe2B C14 44.7(4) . . ?
C15 Fe2B C11 42.8(3) . . ?
C15 Fe2B C13 71.2(4) . . ?
C15 Fe2B C12 69.3(4) . . ?
C12 Fe2B P7A 166.5(6) . . ?
C12 Fe2B P10A 101.9(7) . . ?
C12 Fe2B P9A 89.7(8) . . ?
C12 Fe2B P8A 116.4(8) . . ?
C27 C26B H26C 110.7 . . ?
C27 C26B H26D 110.7 . . ?
C27 C26B C25B 105.2(16) . . ?
H26C C26B H26D 108.8 . . ?
C25B C26B H26C 110.7 . . ?
C25B C26B H26D 110.7 . . ?
P2B C25B H25C 111.1 . . ?
P2B C25B H25D 111.1 . . ?
C26B C25B P2B 103.2(15) . . ?
C26B C25B H25C 111.1 . . ?
C26B C25B H25D 111.1 . . ?
H25C C25B H25D 109.1 . . ?

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
Fe1A C2 C3 C4 -59.27(14) . . . . ?
Fe1A C2 C3 C8 123.4(2) . . . . ?
Fe1A C2 C1 C5 59.20(15) . . . . ?
Fe1A C2 C1 C6 -125.4(2) . . . . ?
Fe1A C3 C4 C5 -61.11(14) . . . . ?
Fe1A C3 C4 C9 122.3(2) . . . . ?
Fe1A C1 C5 C4 59.58(15) . . . . ?
Fe1A C1 C5 C10 -123.9(2) . . . . ?
Fe1A C4 C5 C1 -60.48(15) . . . . ?
Fe1A C4 C5 C10 123.0(2) . . . . ?
Fe2A C14 C13 C12 61.56(16) . . . . ?
Fe2A C14 C13 C18 -122.0(3) . . . . ?
Fe2A C14 C15 C11 -61.12(16) . . . . ?
Fe2A C14 C15 C20 123.5(2) . . . . ?
Fe2A C11 C15 C14 60.09(15) . . . . ?
Fe2A C11 C15 C20 -124.5(2) . . . . ?
Fe2A C11 C12 C13 -58.92(17) . . . . ?
Fe2A C11 C12 C17 124.3(3) . . . . ?
Fe2A C13 C12 C11 59.97(18) . . . . ?
Fe2A C13 C12 C17 -123.1(3) . . . . ?
P6A C27 C26A C25A 171.49(18) . . . . ?
P6A C27 C26B C25B 179.0(12) . . . . ?
P1A C25A C26A C27 -167.96(18) . . . . ?
P7A P6A C27 C26A 139.57(16) . . . . ?
P7A P6A C27 C26B 175.9(11) . . . . ?
P7A P6A C28 C30 -70.90(18) . . . . ?
P7A P6A C28 C29 49.29(19) . . . . ?
P7A P6A C28 C31 170.86(16) . . . . ?
P2A P1A C25A C26A 165.88(17) . . . . ?
P2A P1A C21A C22A -164.93(16) . . . . ?
P2A P1A C21A C23A 71.33(18) . . . . ?
P2A P1A C21A C24A -47.27(19) . . . . ?
P10A P6A C27 C26A 36.25(18) . . . . ?
P10A P6A C27 C26B 72.6(11) . . . . ?
P10A P6A C28 C30 50.31(18) . . . . ?
P10A P6A C28 C29 170.50(15) . . . . ?
P10A P6A C28 C31 -67.9(2) . . . . ?
P5A P1A C25A C26A 63.0(2) . . . . ?
P5A P1A C21A C22A -43.6(2) . . . . ?
P5A P1A C21A C23A -167.38(15) . . . . ?
P5A P1A C21A C24A 74.02(18) . . . . ?
C2 C3 C4 Fe1A 60.37(14) . . . . ?
C2 C3 C4 C5 -0.7(2) . . . . ?
C2 C3 C4 C9 -177.4(2) . . . . ?
C2 C3 C4 Fe1B 50.1(3) . . . . ?
C2 C1 C5 Fe1A -60.03(15) . . . . ?
C2 C1 C5 C4 -0.4(2) . . . . ?
C2 C1 C5 C10 176.1(2) . . . . ?
C2 C1 C5 Fe1B -68.4(3) . . . . ?
C2 C1 Fe1B C3 34.90(14) . . . . ?
C2 C1 Fe1B C4 75.92(19) . . . . ?
C2 C1 Fe1B C5 115.1(2) . . . . ?
C2 C1 Fe1B P2B -98.0(3) . . . . ?
C2 C1 Fe1B P5B -0.4(14) . . . . ?
C2 C1 Fe1B P4B 152.7(12) . . . . ?
C2 C1 Fe1B P3B -155.8(4) . . . . ?
C3 C2 C1 Fe1A -59.22(14) . . . . ?
C3 C2 C1 C5 0.0(2) . . . . ?
C3 C2 C1 C6 175.3(2) . . . . ?
C3 C2 C1 Fe1B -61.1(3) . . . . ?
C3 C4 C5 Fe1A 61.22(14) . . . . ?
C3 C4 C5 C1 0.7(2) . . . . ?
C3 C4 C5 C10 -175.8(2) . . . . ?
C3 C4 C5 Fe1B 60.9(3) . . . . ?
C14 C13 C12 Fe2A -60.72(18) . . . . ?
C14 C13 C12 C11 -0.8(3) . . . . ?
C14 C13 C12 C17 176.1(2) . . . . ?
C14 C13 C12 Fe2B -52.9(6) . . . . ?
C14 C15 Fe2B P7A 86.4(5) . . . . ?
C14 C15 Fe2B P10A -170.7(12) . . . . ?
C14 C15 Fe2B P9A -108.1(17) . . . . ?
C14 C15 Fe2B P8A 27.7(16) . . . . ?
C14 C15 Fe2B C11 -114.9(4) . . . . ?
C14 C15 Fe2B C13 -38.15(19) . . . . ?
C14 C15 Fe2B C12 -79.4(3) . . . . ?
C11 C15 Fe2B P7A -158.7(6) . . . . ?
C11 C15 Fe2B P10A -55.8(9) . . . . ?
C11 C15 Fe2B P9A 6.8(15) . . . . ?
C11 C15 Fe2B P8A 142.6(19) . . . . ?
C11 C15 Fe2B C14 114.9(4) . . . . ?
C11 C15 Fe2B C13 76.7(4) . . . . ?
C11 C15 Fe2B C12 35.5(2) . . . . ?
C27 P6A C28 C30 170.09(17) . . . . ?
C27 P6A C28 C29 -69.72(19) . . . . ?
C27 P6A C28 C31 51.8(2) . . . . ?
C27 C26B C25B P2B 173.9(14) . . . . ?
C13 C14 C15 Fe2A 60.13(16) . . . . ?
C13 C14 C15 C11 -1.0(2) . . . . ?
C13 C14 C15 C20 -176.4(2) . . . . ?
C13 C14 C15 Fe2B 65.2(7) . . . . ?
C1 C2 C3 Fe1A 59.74(15) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C1 C2 C3 C8 -176.8(2) . . . . ?
C1 C2 C3 Fe1B 50.9(3) . . . . ?
C1 C5 Fe1B C2 39.77(15) . . . . ?
C1 C5 Fe1B C3 80.7(2) . . . . ?
C1 C5 Fe1B C4 116.1(2) . . . . ?
C1 C5 Fe1B P2B -53.6(7) . . . . ?
C1 C5 Fe1B P5B 150.0(9) . . . . ?
C1 C5 Fe1B P4B -158.8(6) . . . . ?
C1 C5 Fe1B P3B -102.5(3) . . . . ?
C15 C14 C13 Fe2A -60.48(16) . . . . ?
C15 C14 C13 C12 1.1(3) . . . . ?
C15 C14 C13 C18 177.5(2) . . . . ?
C15 C14 C13 Fe2B -58.4(4) . . . . ?
C15 C11 C12 Fe2A 59.05(17) . . . . ?
C15 C11 C12 C13 0.1(3) . . . . ?
C15 C11 C12 C17 -176.6(2) . . . . ?
C15 C11 C12 Fe2B 53.8(5) . . . . ?
C4 C5 Fe1B C2 -76.30(18) . . . . ?
C4 C5 Fe1B C3 -35.33(13) . . . . ?
C4 C5 Fe1B C1 -116.1(2) . . . . ?
C4 C5 Fe1B P2B -169.6(8) . . . . ?
C4 C5 Fe1B P5B 34.0(8) . . . . ?
C4 C5 Fe1B P4B 85.1(5) . . . . ?
C4 C5 Fe1B P3B 141.5(4) . . . . ?
C25A P1A C21A C22A 75.61(19) . . . . ?
C25A P1A C21A C23A -48.12(19) . . . . ?
C25A P1A C21A C24A -166.72(17) . . . . ?
C12 C11 C15 Fe2A -59.56(16) . . . . ?
C12 C11 C15 C14 0.5(2) . . . . ?
C12 C11 C15 C20 175.9(2) . . . . ?
C12 C11 C15 Fe2B -62.1(5) . . . . ?
C5 C1 Fe1B C2 -115.1(2) . . . . ?
C5 C1 Fe1B C3 -80.2(2) . . . . ?
C5 C1 Fe1B C4 -39.17(15) . . . . ?
C5 C1 Fe1B P2B 146.9(4) . . . . ?
C5 C1 Fe1B P5B -115.5(15) . . . . ?
C5 C1 Fe1B P4B 37.6(11) . . . . ?
C5 C1 Fe1B P3B 89.1(4) . . . . ?
C28 P6A C27 C26A -92.61(19) . . . . ?
C28 P6A C27 C26B -56.3(11) . . . . ?
C8 C3 C4 Fe1A -122.4(2) . . . . ?
C8 C3 C4 C5 176.5(2) . . . . ?
C8 C3 C4 C9 -0.1(3) . . . . ?
C8 C3 C4 Fe1B -132.6(3) . . . . ?
C7 C2 C3 Fe1A -124.7(2) . . . . ?
C7 C2 C3 C4 176.1(2) . . . . ?
C7 C2 C3 C8 -1.3(3) . . . . ?
C7 C2 C3 Fe1B -133.5(3) . . . . ?
C7 C2 C1 Fe1A 125.3(2) . . . . ?
C7 C2 C1 C5 -175.5(2) . . . . ?
C7 C2 C1 C6 -0.2(4) . . . . ?
C7 C2 C1 Fe1B 123.3(3) . . . . ?
C16 C11 C15 Fe2A 123.9(2) . . . . ?
C16 C11 C15 C14 -176.0(2) . . . . ?
C16 C11 C15 C20 -0.7(4) . . . . ?
C16 C11 C15 Fe2B 121.4(5) . . . . ?
C16 C11 C12 Fe2A -124.4(2) . . . . ?
C16 C11 C12 C13 176.7(2) . . . . ?
C16 C11 C12 C17 -0.1(4) . . . . ?
C16 C11 C12 Fe2B -129.6(6) . . . . ?
C6 C1 C5 Fe1A 124.5(2) . . . . ?
C6 C1 C5 C4 -175.9(2) . . . . ?
C6 C1 C5 C10 0.7(4) . . . . ?
C6 C1 C5 Fe1B 116.1(4) . . . . ?
C6 C1 Fe1B C2 126.6(3) . . . . ?
C6 C1 Fe1B C3 161.5(2) . . . . ?
C6 C1 Fe1B C4 -157.5(2) . . . . ?
C6 C1 Fe1B C5 -118.3(3) . . . . ?
C6 C1 Fe1B P2B 28.6(5) . . . . ?
C6 C1 Fe1B P5B 126.2(14) . . . . ?
C6 C1 Fe1B P4B -80.7(12) . . . . ?
C6 C1 Fe1B P3B -29.2(5) . . . . ?
C10 C5 Fe1B C2 158.1(2) . . . . ?
C10 C5 Fe1B C3 -160.9(2) . . . . ?
C10 C5 Fe1B C1 118.4(3) . . . . ?
C10 C5 Fe1B C4 -125.6(3) . . . . ?
C10 C5 Fe1B P2B 64.8(9) . . . . ?
C10 C5 Fe1B P5B -91.6(8) . . . . ?
C10 C5 Fe1B P4B -40.5(6) . . . . ?
C10 C5 Fe1B P3B 15.9(5) . . . . ?
C21A P1A C25A C26A -65.0(2) . . . . ?
C9 C4 C5 Fe1A -122.2(2) . . . . ?
C9 C4 C5 C1 177.3(2) . . . . ?
C9 C4 C5 C10 0.8(4) . . . . ?
C9 C4 C5 Fe1B -122.6(4) . . . . ?
C19 C14 C13 Fe2A 121.4(2) . . . . ?
C19 C14 C13 C12 -177.1(2) . . . . ?
C19 C14 C13 C18 -0.7(4) . . . . ?
C19 C14 C13 Fe2B 123.4(4) . . . . ?
C19 C14 C15 Fe2A -121.7(2) . . . . ?
C19 C14 C15 C11 177.2(2) . . . . ?
C19 C14 C15 C20 1.8(4) . . . . ?
C19 C14 C15 Fe2B -116.6(7) . . . . ?
C20 C15 Fe2B P7A -34.3(7) . . . . ?
C20 C15 Fe2B P10A 68.5(12) . . . . ?
C20 C15 Fe2B P9A 131.1(16) . . . . ?
C20 C15 Fe2B P8A -93.1(17) . . . . ?
C20 C15 Fe2B C14 -120.8(3) . . . . ?
C20 C15 Fe2B C11 124.3(4) . . . . ?
C20 C15 Fe2B C13 -158.9(2) . . . . ?
C20 C15 Fe2B C12 159.9(3) . . . . ?
C18 C13 C12 Fe2A 122.9(3) . . . . ?
C18 C13 C12 C11 -177.2(2) . . . . ?
C18 C13 C12 C17 -0.3(4) . . . . ?
C18 C13 C12 Fe2B 130.7(6) . . . . ?
P1B P2B C25B C26B -31.0(18) . . . . ?
P3B P2B C25B C26B -174.8(13) . . . . ?
Fe1B C2 C3 C4 -50.5(3) . . . . ?
Fe1B C2 C3 C8 132.2(3) . . . . ?
Fe1B C2 C1 C5 61.1(3) . . . . ?
Fe1B C2 C1 C6 -123.5(4) . . . . ?
Fe1B C3 C4 C5 -50.9(3) . . . . ?
Fe1B C3 C4 C9 132.5(3) . . . . ?
Fe1B C1 C5 C4 68.0(3) . . . . ?
Fe1B C1 C5 C10 -115.5(4) . . . . ?
Fe1B C4 C5 C1 -60.1(3) . . . . ?
Fe1B C4 C5 C10 123.3(4) . . . . ?
Fe1B P2B C25B C26B 103.7(17) . . . . ?
Fe2B C14 C13 C12 59.5(4) . . . . ?
Fe2B C14 C13 C18 -124.1(4) . . . . ?
Fe2B C14 C15 C11 -66.2(7) . . . . ?
Fe2B C14 C15 C20 118.4(7) . . . . ?
Fe2B C11 C15 C14 62.6(5) . . . . ?
Fe2B C11 C15 C20 -122.0(5) . . . . ?
Fe2B C11 C12 C13 -53.7(5) . . . . ?
Fe2B C11 C12 C17 129.6(6) . . . . ?
Fe2B C13 C12 C11 52.2(6) . . . . ?
Fe2B C13 C12 C17 -131.0(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.027 -0.995 1131.4 250.9 '3 hexane;2 dcm'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.353
_oxdiff_exptl_absorpt_empirical_full_min 0.709
_vrf_PLAT910_abs_det_ana         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         20 Note  
RESPONSE: A dual source diffractometer was used. The missing reflections 
are hidden behind the beamstop of the second source.
;
####################################################################### 
# 
# 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_tpabs_erroroff_gaus
_database_code_depnum_ccdc_archive 'CCDC 2041986'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2020-11-02 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_audit_creation_date             2020-07-30
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.07.16 svn.r6f6c53a7 for OlexSys, GUI svn.r6139)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C29 H40 Fe P6)'
_chemical_formula_sum            'C29 H40 Fe P6'
_chemical_formula_weight         630.28
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.7026(6)
_cell_length_b                   14.3826(5)
_cell_length_c                   18.9471(7)
_cell_angle_alpha                85.336(3)
_cell_angle_beta                 85.053(4)
_cell_angle_gamma                88.352(4)
_cell_volume                     3165.9(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15905
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      73.5560
_cell_measurement_theta_min      3.7070
_shelx_estimated_absorpt_T_max   0.428
_shelx_estimated_absorpt_T_min   0.234
_exptl_absorpt_coefficient_mu    6.812
_exptl_absorpt_correction_T_max  0.525
_exptl_absorpt_correction_T_min  0.274
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.48a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 9 0 0.0787
-1 3 12 0.1416
-1 -9 -1 0.0914
-6 1 -9 0.1072
7 2 -1 0.0681
4 -2 10 0.1016
-7 -2 1 0.0827
-7 3 2 0.0818
-7 4 -1 0.0766
-6 5 -2 0.0764
1 4 -11 0.1661
6 -1 -6 0.0986
7 -4 1 0.0695
7 -2 -4 0.0807
3 -9 -1 0.0914
3 -4 -9 0.1278
-3 9 0 0.0828
-3 7 6 0.1092
-3 -8 1 0.0898
-3 -9 -1 0.0921
-1 -3 -12 0.1400
-5 -2 -9 0.1129
-6 5 3 0.0747

_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32841
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.574
_diffrn_reflns_theta_min         3.726
_diffrn_ambient_temperature      123(1)
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00 115.00   1.00    5.00    --   45.15  57.00 -90.00   94
  2  ω    -24.00  69.00   1.00    5.00    --   45.15 -57.00 120.00   93
  3  ω    -21.00  75.00   1.00    5.00    --   45.15 -77.00   0.00   96
  4  ω     35.00  72.00   1.00   20.00    --  103.33 -45.00 -90.00   37
  5  ω     35.00  72.00   1.00   20.00    --  103.33 -45.00  30.00   37
  6  ω     81.00 175.00   1.00   20.00    --  103.33  33.00 147.82   94
  7  ω     31.00  57.00   1.00   20.00    --  103.33 -30.00 -30.00   26
  8  ω     32.00 112.00   1.00   20.00    --  103.33-125.00-150.00   80
  9  ω     22.00 107.00   1.00   20.00    --  103.33 -94.00   0.00   85
 10  ω     35.00  72.00   1.00   20.00    --  103.33 -45.00 150.00   37
 11  ω     97.00 175.00   1.00   20.00    --  103.33 125.00   0.00   78
 12  ω     32.00 112.00   1.00   20.00    --  103.33-125.00 -30.00   80
 13  ω     67.00 178.00   1.00   20.00    --  103.33  15.00  90.00  111
 14  ω     32.00 127.00   1.00   20.00    --  103.33 -77.00  30.00   95
 15  ω     16.00 115.00   1.00    5.00    --   45.15  72.00 152.66   99
 16  ω     15.00  42.00   1.00    5.00    --   45.15  76.00  85.20   27
 17  ω     15.00  42.00   1.00    5.00    --   45.15  78.00  38.60   27
 18  ω     78.00 173.00   1.00   20.00    --  103.33  61.00-180.00   95
 19  ω     80.00 172.00   1.00   20.00    --  103.33  45.00-120.00   92
 20  ω     80.00 172.00   1.00   20.00    --  103.33  45.00   0.00   92
 21  ω     80.00 176.00   1.00   20.00    --  103.33  30.00 -30.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV50, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9948
_reflns_number_total             12335
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.48a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.48a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.48a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1206
_refine_ls_number_reflns         12335
_refine_ls_number_restraints     753
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.056
_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)+(0.0302P)²+13.5488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1471
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38B-C37B \\sim C36B-C37B \\sim C38B-C34B \\sim C35B-C34B \\sim C36B-C35B
 with sigma of 0.02
 C22B-C23B \\sim C23B-C18B \\sim C18B-C19B \\sim C19B-C20B \\sim C20B-C21B
\\sim C21B-C22B
 with sigma of 0.02
 P12A-C46A \\sim P12B-C46B
 with sigma of 0.02
 C58B-C53B \\sim C57B-C58B \\sim C57B-C56B \\sim C55B-C56B \\sim C54B-C55B
\\sim C53B-C54B
 with sigma of 0.04
 C15B-C16B \\sim C17B-C16B
 with sigma of 0.02
 P7-C44A \\sim P7-C44B
 with sigma of 0.02
 C7B-C8B \\sim C9B-C8B \\sim C7B-C6B \\sim C5B-C6B \\sim C6A-C5A \\sim C5B-C9B
\\sim C9A-C5A \\sim C9A-C8A
 \\sim C8A-C7A \\sim C6A-C7A
 with sigma of 0.02
 P10B-P11B \\sim P11A-P10A \\sim P9A-P10A \\sim P10B-P9B \\sim P9A-P8A \\sim
P8B-P9B
 with sigma of 0.02
 P11B-P7 \\sim P11A-P7 \\sim P8B-P7 \\sim P8A-P7
 with sigma of 0.02
 C40B-C36B \\sim C40B-C34B
 with sigma of 0.02
 C17B-C16B \\sim C17A-C16A \\sim C16A-C15A \\sim C15B-C16B
 with sigma of 0.02
 P6A-C17A \\sim P6B-C17B
 with sigma of 0.02
 P3A-P2 \\sim P3B-P2 \\sim P5B-P4B \\sim P4A-P5A \\sim P3B-P4B \\sim P3A-P4A
 with sigma of 0.02
 P1-P5B \\sim P1-P5A
 with sigma of 0.02
 C52B-C47B \\sim C52A-C47A \\sim C52B-C51B \\sim C52A-C51A \\sim C51B-C50B
\\sim C51A-C50A \\sim C50B-
 C49B \\sim C50A-C49A \\sim C49B-C48B \\sim C48A-C47A \\sim C48B-C47B \\sim
C49A-C48A
 with sigma of 0.02
 C25B-C24B \\sim C29B-C24B \\sim C29B-C28B \\sim C28B-C27B \\sim C27B-C26B
\\sim C26B-C25B \\sim C26A-
 C25A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C47B \\sim C52B \\sim C51B \\sim C50B \\sim C49B \\sim C48B \\sim C53B \\sim
C58B \\sim C57B \\sim C56B \\sim C55B \\sim C54B \\sim C53A: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 1.7A
C15A \\sim C15B \\sim C16B \\sim C16A \\sim C17B \\sim C17A \\sim P6B \\sim P6A
\\sim C24B \\sim C29B \\sim C27B \\sim C26B \\sim C25B \\sim C28B \\sim C18B
\\sim C19B \\sim C20B \\sim C21B \\sim C22B \\sim C23B: within 1.7A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 1.7A
C46B \\sim C45B \\sim C44B \\sim C46A: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
C10B \\sim C5B \\sim C9B \\sim C14B \\sim C8B \\sim C13B \\sim C12B \\sim C7B
\\sim C6B \\sim C11B \\sim C6A: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
P11A \\sim P11B \\sim P10A \\sim P10B \\sim P9A \\sim P9B \\sim P8B \\sim P8A:
within 2.5A with sigma of 0.02 and sigma for terminal atoms of 0.02 within 2.5A
C40B \\sim C35B \\sim C36B \\sim C41B \\sim C37B \\sim C42B \\sim C38B \\sim
C43B \\sim C34B \\sim C39B \\sim C36A: within 1.7A with sigma of 0.005 and
sigma for terminal atoms of 0.005 within 1.7A
P3B \\sim P3A \\sim P4B \\sim P4A \\sim P5B \\sim P5A: within 2.5A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2.5A
4. Others
 Fixed Sof: P8A(0.76) P12A(0.85) P10A(0.76) P5A(0.65) P9A(0.76) P6A(0.77)
 P4A(0.65) C38A(0.85) C58A(0.85) H58A(0.85) C48A(0.85) H48A(0.85) C29A(0.77)
 H29A(0.77) C35A(0.85) C49A(0.85) H49A(0.85) C34A(0.85) C23A(0.77) H23A(0.77)
 C47A(0.85) C7A(0.85) C36A(0.85) C53A(0.85) C28A(0.77) H28A(0.77) C15A(0.77)
 H15A(0.77) H15B(0.77) C5A(0.85) C27A(0.77) H27A(0.77) C6A(0.85) C37A(0.85)
 C8A(0.85) C25A(0.77) H25A(0.77) C9A(0.85) C44A(0.85) H44A(0.85) H44B(0.85)
 C26A(0.77) H26A(0.77) C24A(0.77) C52A(0.85) H52A(0.85) C57A(0.85) H57A(0.85)
 C18A(0.77) C45A(0.85) H45A(0.85) H45B(0.85) C43A(0.85) H43A(0.85) H43B(0.85)
 H43C(0.85) C16A(0.77) H16A(0.77) H16B(0.77) C19A(0.77) H19A(0.77) C56A(0.85)
 H56A(0.85) C20A(0.77) H20A(0.77) C46A(0.85) H46A(0.85) H46B(0.85) C50A(0.85)
 H50A(0.85) C40A(0.85) H40A(0.85) H40B(0.85) H40C(0.85) C54A(0.85) H54A(0.85)
 C17A(0.77) H17A(0.77) H17B(0.77) C39A(0.85) H39A(0.85) H39B(0.85) H39C(0.85)
 C22A(0.77) H22A(0.77) C51A(0.85) H51A(0.85) C55A(0.85) H55A(0.85) C12A(0.85)
 H12A(0.85) H12B(0.85) H12C(0.85) C42A(0.85) H42A(0.85) H42B(0.85) H42C(0.85)
 C10A(0.85) H10A(0.85) H10B(0.85) H10C(0.85) C21A(0.77) H21A(0.77) C11A(0.85)
 H11A(0.85) H11B(0.85) H11C(0.85) C13A(0.85) H13A(0.85) H13B(0.85) H13C(0.85)
 C14A(0.85) H14A(0.85) H14B(0.85) H14C(0.85) P3A(0.65) P6B(0.23) P12B(0.15)
 C6B(0.15) C9B(0.15) C5B(0.15) C7B(0.15) C8B(0.15) C11B(0.15) H11D(0.15)
 H11E(0.15) H11F(0.15) C14B(0.15) H14D(0.15) H14E(0.15) H14F(0.15) C10B(0.15)
 H10D(0.15) H10E(0.15) H10F(0.15) C12B(0.15) H12D(0.15) H12E(0.15) H12F(0.15)
 C13B(0.15) H13D(0.15) H13E(0.15) H13F(0.15) C41A(0.85) H41A(0.85) H41B(0.85)
 H41C(0.85) P11A(0.76) C17B(0.23) H17C(0.23) H17D(0.23) C16B(0.23) H16C(0.23)
 H16D(0.23) C15B(0.23) H15C(0.23) H15D(0.23) C45B(0.15) H45C(0.15) H45D(0.15)
 C46B(0.15) H46C(0.15) H46D(0.15) C44B(0.15) H44C(0.15) H44D(0.15) C37B(0.15)
 C34B(0.15) C38B(0.15) C35B(0.15) C36B(0.15) C42B(0.15) H42D(0.15) H42E(0.15)
 H42F(0.15) C39B(0.15) H39D(0.15) H39E(0.15) H39F(0.15) C43B(0.15) H43D(0.15)
 H43E(0.15) H43F(0.15) C41B(0.15) H41D(0.15) H41E(0.15) H41F(0.15) C40B(0.15)
 H40D(0.15) H40E(0.15) H40F(0.15) C50B(0.15) H50B(0.15) C49B(0.15) H49B(0.15)
 C48B(0.15) H48B(0.15) C47B(0.15) C52B(0.15) H52B(0.15) C51B(0.15) H51B(0.15)
 C56B(0.15) H56B(0.15) C55B(0.15) H55B(0.15) C54B(0.15) H54B(0.15) C53B(0.15)
 C58B(0.15) H58B(0.15) C57B(0.15) H57B(0.15) C22B(0.23) H22B(0.23) C23B(0.23)
 H23B(0.23) C18B(0.23) C19B(0.23) H19B(0.23) C20B(0.23) H20B(0.23) C21B(0.23)
 H21B(0.23) C24B(0.23) C25B(0.23) H25B(0.23) C26B(0.23) H26B(0.23) C27B(0.23)
 H27B(0.23) C28B(0.23) H28B(0.23) C29B(0.23) H29B(0.23) P3B(0.35) P4B(0.35)
 P5B(0.35) P9B(0.24) P8B(0.24) P10B(0.24) P11B(0.24)
5.a Secondary CH2 refined with riding coordinates:
 C15A(H15A,H15B), C44A(H44A,H44B), C45A(H45A,H45B), C16A(H16A,H16B), C46A(H46A,
 H46B), C17A(H17A,H17B), C17B(H17C,H17D), C16B(H16C,H16D), C15B(H15C,H15D),
 C45B(H45C,H45D), C46B(H46C,H46D), C44B(H44C,H44D)
5.b Aromatic/amide H refined with riding coordinates:
 C58A(H58A), C48A(H48A), C29A(H29A), C49A(H49A), C23A(H23A), C28A(H28A),
 C27A(H27A), C25A(H25A), C26A(H26A), C52A(H52A), C57A(H57A), C19A(H19A),
 C56A(H56A), C20A(H20A), C50A(H50A), C54A(H54A), C22A(H22A), C51A(H51A),
 C55A(H55A), C21A(H21A), C50B(H50B), C49B(H49B), C48B(H48B), C52B(H52B),
 C51B(H51B), C56B(H56B), C55B(H55B), C54B(H54B), C58B(H58B), C57B(H57B),
 C22B(H22B), C23B(H23B), C19B(H19B), C20B(H20B), C21B(H21B), C25B(H25B),
 C26B(H26B), C27B(H27B), C28B(H28B), C29B(H29B)
5.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C4(H4A,H4B,H4C), C43A(H43A,H43B,H43C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C40A(H40A,H40B,H40C), C2(H2A,H2B,H2C), C39A(H39A,
 H39B,H39C), C12A(H12A,H12B,H12C), C42A(H42A,H42B,H42C), C10A(H10A,H10B,H10C),
 C3(H3A,H3B,H3C), C11A(H11A,H11B,H11C), C13A(H13A,H13B,H13C), C14A(H14A,H14B,
 H14C), C11B(H11D,H11E,H11F), C14B(H14D,H14E,H14F), C10B(H10D,H10E,H10F),
 C12B(H12D,H12E,H12F), C13B(H13D,H13E,H13F), C41A(H41A,H41B,H41C), C42B(H42D,
 H42E,H42F), C39B(H39D,H39E,H39F), C43B(H43D,H43E,H43F), C41B(H41D,H41E,H41F),
 C40B(H40D,H40E,H40F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2 Fe 1.28378(6) 0.12081(5) 0.62386(4) 0.02706(17) Uani 1 1 d . . . . .
P7 P 1.05187(10) 0.19348(8) 0.57984(7) 0.0316(3) Uani 1 1 d D . . . .
P8A P 1.1188(2) 0.05280(16) 0.58874(12) 0.0242(5) Uani 0.76 1 d D U P A 1
P12A P 0.85749(11) 0.41695(9) 0.78914(7) 0.0266(3) Uani 0.85 1 d D . P A 1
P10A P 1.3183(3) 0.20378(18) 0.5102(2) 0.0305(6) Uani 0.76 1 d D U P A 1
P5A P 0.8807(3) -0.0475(2) 0.86320(13) 0.0221(5) Uani 0.65 1 d D U P B 1
P9A P 1.2641(2) 0.06211(17) 0.51212(12) 0.0309(5) Uani 0.76 1 d D U P A 1
P6A P 1.22218(12) -0.35895(10) 0.75641(8) 0.0253(3) Uani 0.77 1 d D U P B 1
P4A P 0.7494(3) -0.01812(19) 0.94433(14) 0.0282(6) Uani 0.65 1 d D U P B 1
C38A C 1.4519(4) 0.1143(4) 0.6519(3) 0.0268(11) Uani 0.85 1 d . . P A 1
C58A C 0.8246(8) 0.5300(6) 0.6660(4) 0.0352(18) Uani 0.85 1 d . . P A 1
H58A H 0.904952 0.538264 0.665054 0.042 Uiso 0.85 1 calc R U P A 1
C48A C 0.7011(6) 0.3159(5) 0.8903(4) 0.0342(17) Uani 0.85 1 d D . P A 1
H48A H 0.713429 0.263052 0.863416 0.041 Uiso 0.85 1 calc R U P A 1
C29A C 1.3449(6) -0.3132(6) 0.6282(4) 0.0312(18) Uani 0.77 1 d . . P B 1
H29A H 1.357421 -0.256444 0.648438 0.037 Uiso 0.77 1 calc R U P B 1
C35A C 1.3064(5) 0.0235(4) 0.7083(3) 0.0294(12) Uani 0.85 1 d . . P A 1
C49A C 0.6310(7) 0.3095(6) 0.9533(4) 0.0360(19) Uani 0.85 1 d D . P A 1
H49A H 0.596600 0.251843 0.969878 0.043 Uiso 0.85 1 calc R U P A 1
C34A C 1.4060(5) 0.0231(4) 0.6589(3) 0.0269(11) Uani 0.85 1 d . . P A 1
C23A C 1.1784(12) -0.5346(7) 0.8351(6) 0.038(3) Uani 0.77 1 d . . P B 1
H23A H 1.099148 -0.524302 0.829144 0.046 Uiso 0.77 1 calc R U P B 1
C47A C 0.7533(5) 0.3998(5) 0.8664(3) 0.0272(12) Uani 0.85 1 d D . P A 1
C7A C 0.6539(6) -0.1567(4) 0.7619(3) 0.0279(12) Uani 0.85 1 d D . P B 1
C36A C 1.2904(5) 0.1154(5) 0.7309(3) 0.0317(12) Uani 0.85 1 d . U P A 1
C30 C 0.9582(4) 0.2278(4) 0.5067(3) 0.0426(12) Uani 1 1 d . . . . .
C53A C 0.7688(5) 0.4738(4) 0.7208(3) 0.0255(11) Uani 0.85 1 d . U P A 1
C28A C 1.3894(13) -0.3264(7) 0.5590(7) 0.041(3) Uani 0.77 1 d . . P B 1
H28A H 1.432139 -0.278159 0.532540 0.049 Uiso 0.77 1 calc R U P B 1
C15A C 0.9986(5) -0.2330(4) 0.8135(3) 0.0245(11) Uani 0.77 1 d D U P B 1
H15A H 0.962976 -0.197926 0.773631 0.029 Uiso 0.77 1 calc R U P B 1
H15B H 1.081139 -0.218236 0.808835 0.029 Uiso 0.77 1 calc R U P B 1
C5A C 0.5417(5) -0.0605(5) 0.8322(3) 0.0338(13) Uani 0.85 1 d D . P B 1
C27A C 1.3727(7) -0.4083(6) 0.5282(4) 0.035(2) Uani 0.77 1 d . . P B 1
H27A H 1.403154 -0.416639 0.480906 0.042 Uiso 0.77 1 calc R U P B 1
C6A C 0.5572(6) -0.1541(5) 0.8131(3) 0.0313(14) Uani 0.85 1 d D U P B 1
C37A C 1.3812(6) 0.1716(4) 0.6975(3) 0.0309(12) Uani 0.85 1 d . . P A 1
C8A C 0.6951(5) -0.0640(5) 0.7477(3) 0.0311(12) Uani 0.85 1 d D . P B 1
C1 C 1.0359(5) -0.2120(4) 0.9679(3) 0.0438(12) Uani 1 1 d . . . . .
C25A C 1.2668(5) -0.4649(5) 0.6360(4) 0.0276(13) Uani 0.77 1 d D . P B 1
H25A H 1.224707 -0.513473 0.662469 0.033 Uiso 0.77 1 calc R U P B 1
C9A C 0.6264(7) -0.0052(4) 0.7919(4) 0.0344(13) Uani 0.85 1 d D . P B 1
C44A C 0.9632(6) 0.2035(5) 0.6633(3) 0.0338(15) Uani 0.85 1 d D . P A 1
H44A H 0.885435 0.181526 0.657338 0.041 Uiso 0.85 1 calc R U P A 1
H44B H 0.995835 0.161124 0.700561 0.041 Uiso 0.85 1 calc R U P A 1
C26A C 1.3104(7) -0.4781(5) 0.5678(4) 0.0323(16) Uani 0.77 1 d D . P B 1
H26A H 1.297930 -0.535000 0.547696 0.039 Uiso 0.77 1 calc R U P B 1
C24A C 1.2824(5) -0.3828(4) 0.6675(3) 0.0246(12) Uani 0.77 1 d . . P B 1
C52A C 0.7337(6) 0.4761(4) 0.9067(5) 0.0372(16) Uani 0.85 1 d D . P A 1
H52A H 0.770061 0.533376 0.891415 0.045 Uiso 0.85 1 calc R U P A 1
C31 C 1.0195(5) 0.1970(4) 0.4380(3) 0.0490(14) Uani 1 1 d . . . . .
H31A H 1.094055 0.226972 0.429296 0.074 Uiso 1 1 calc R U . . .
H31B H 0.972798 0.215074 0.398330 0.074 Uiso 1 1 calc R U . . .
H31C H 1.030932 0.129055 0.442026 0.074 Uiso 1 1 calc R U . . .
C57A C 0.7643(6) 0.5735(4) 0.6135(3) 0.0370(16) Uani 0.85 1 d . . P A 1
H57A H 0.803221 0.611328 0.576099 0.044 Uiso 0.85 1 calc R U P A 1
C18A C 1.2576(6) -0.4686(5) 0.8067(4) 0.0288(16) Uani 0.77 1 d . . P B 1
C45A C 0.9517(6) 0.3002(4) 0.6892(3) 0.0356(13) Uani 0.85 1 d . . P A 1
H45A H 0.921207 0.344061 0.652023 0.043 Uiso 0.85 1 calc R U P A 1
H45B H 1.028130 0.321706 0.698626 0.043 Uiso 0.85 1 calc R U P A 1
C4 C 1.0548(6) -0.3172(4) 0.9839(3) 0.0565(16) Uani 1 1 d . . . . .
H4A H 1.098120 -0.328352 1.025923 0.085 Uiso 1 1 calc R U . . .
H4B H 1.098026 -0.343024 0.943103 0.085 Uiso 1 1 calc R U . . .
H4C H 0.980411 -0.347380 0.992934 0.085 Uiso 1 1 calc R U . . .
C43A C 1.5593(5) 0.1437(5) 0.6081(3) 0.0405(14) Uani 0.85 1 d . . P A 1
H43A H 1.563297 0.115469 0.562608 0.061 Uiso 0.85 1 calc R U P A 1
H43B H 1.626055 0.123115 0.633623 0.061 Uiso 0.85 1 calc R U P A 1
H43C H 1.558748 0.211833 0.599560 0.061 Uiso 0.85 1 calc R U P A 1
C16A C 0.9875(5) -0.3380(4) 0.8057(3) 0.0262(10) Uani 0.77 1 d D U P B 1
H16A H 1.005584 -0.373810 0.850343 0.031 Uiso 0.77 1 calc R U P B 1
H16B H 0.907508 -0.351081 0.797078 0.031 Uiso 0.77 1 calc R U P B 1
C19A C 1.3727(6) -0.4842(5) 0.8187(4) 0.0273(14) Uani 0.77 1 d . . P B 1
H19A H 1.427584 -0.439347 0.799842 0.033 Uiso 0.77 1 calc R U P B 1
C56A C 0.6478(6) 0.5627(5) 0.6145(3) 0.0402(15) Uani 0.85 1 d . . P A 1
H56A H 0.606351 0.594983 0.578722 0.048 Uiso 0.85 1 calc R U P A 1
C32 C 0.9391(6) 0.3336(4) 0.5010(3) 0.0574(16) Uani 1 1 d . . . . .
H32A H 0.893489 0.352148 0.543621 0.086 Uiso 1 1 calc R U . . .
H32B H 0.898109 0.352328 0.458948 0.086 Uiso 1 1 calc R U . . .
H32C H 1.013359 0.364252 0.496741 0.086 Uiso 1 1 calc R U . . .
C20A C 1.4082(7) -0.5630(6) 0.8571(4) 0.0359(15) Uani 0.77 1 d . . P B 1
H20A H 1.486981 -0.572032 0.864920 0.043 Uiso 0.77 1 calc R U P B 1
C46A C 0.8715(5) 0.2997(4) 0.7568(3) 0.0331(12) Uani 0.85 1 d D U P A 1
H46A H 0.901791 0.255463 0.793861 0.040 Uiso 0.85 1 calc R U P A 1
H46B H 0.795000 0.278388 0.747288 0.040 Uiso 0.85 1 calc R U P A 1
C50A C 0.6109(8) 0.3862(6) 0.9921(4) 0.045(2) Uani 0.85 1 d D . P A 1
H50A H 0.562088 0.381684 1.034871 0.054 Uiso 0.85 1 calc R U P A 1
C33 C 0.8448(5) 0.1771(5) 0.5217(4) 0.0641(18) Uani 1 1 d . . . . .
H33A H 0.860120 0.110355 0.532299 0.096 Uiso 1 1 calc R U . . .
H33B H 0.800684 0.186223 0.479854 0.096 Uiso 1 1 calc R U . . .
H33C H 0.800639 0.202305 0.562446 0.096 Uiso 1 1 calc R U . . .
C40A C 1.2381(6) -0.0614(4) 0.7331(4) 0.0482(16) Uani 0.85 1 d . . P A 1
H40A H 1.161622 -0.042265 0.752728 0.072 Uiso 0.85 1 calc R U P A 1
H40B H 1.277231 -0.098539 0.769872 0.072 Uiso 0.85 1 calc R U P A 1
H40C H 1.230802 -0.099015 0.692894 0.072 Uiso 0.85 1 calc R U P A 1
C54A C 0.6527(5) 0.4615(5) 0.7207(4) 0.0369(14) Uani 0.85 1 d . . P A 1
H54A H 0.613869 0.422640 0.757570 0.044 Uiso 0.85 1 calc R U P A 1
C2 C 0.9851(5) -0.1699(5) 1.0354(3) 0.0559(16) Uani 1 1 d . . . . .
H2A H 0.910746 -0.197839 1.050771 0.084 Uiso 1 1 calc R U . . .
H2B H 0.974600 -0.102319 1.025885 0.084 Uiso 1 1 calc R U . . .
H2C H 1.037287 -0.182461 1.073013 0.084 Uiso 1 1 calc R U . . .
C17A C 1.0690(5) -0.3695(4) 0.7440(3) 0.0276(10) Uani 0.77 1 d D U P B 1
H17A H 1.051717 -0.331849 0.699913 0.033 Uiso 0.77 1 calc R U P B 1
H17B H 1.053867 -0.435455 0.737346 0.033 Uiso 0.77 1 calc R U P B 1
C39A C 1.4580(6) -0.0598(4) 0.6241(3) 0.0410(14) Uani 0.85 1 d . . P A 1
H39A H 1.396957 -0.097053 0.608999 0.062 Uiso 0.85 1 calc R U P A 1
H39B H 1.501842 -0.098037 0.657972 0.062 Uiso 0.85 1 calc R U P A 1
H39C H 1.509153 -0.038675 0.582590 0.062 Uiso 0.85 1 calc R U P A 1
C22A C 1.2153(8) -0.6161(6) 0.8725(5) 0.046(2) Uani 0.77 1 d . . P B 1
H22A H 1.161097 -0.662393 0.889372 0.055 Uiso 0.77 1 calc R U P B 1
C51A C 0.6621(7) 0.4698(5) 0.9684(4) 0.0475(18) Uani 0.85 1 d D . P A 1
H51A H 0.647932 0.522910 0.994857 0.057 Uiso 0.85 1 calc R U P A 1
C55A C 0.5911(7) 0.5058(6) 0.6667(5) 0.047(2) Uani 0.85 1 d . . P A 1
H55A H 0.511131 0.496405 0.666344 0.057 Uiso 0.85 1 calc R U P A 1
C12A C 0.6967(6) -0.2381(4) 0.7224(3) 0.0467(16) Uani 0.85 1 d . . P B 1
H12A H 0.685052 -0.295754 0.753245 0.070 Uiso 0.85 1 calc R U P B 1
H12B H 0.778678 -0.231343 0.707991 0.070 Uiso 0.85 1 calc R U P B 1
H12C H 0.654551 -0.240744 0.680173 0.070 Uiso 0.85 1 calc R U P B 1
C42A C 1.4023(6) 0.2713(4) 0.7091(3) 0.0450(15) Uani 0.85 1 d . . P A 1
H42A H 1.432185 0.303993 0.664196 0.068 Uiso 0.85 1 calc R U P A 1
H42B H 1.458426 0.273606 0.744430 0.068 Uiso 0.85 1 calc R U P A 1
H42C H 1.330245 0.301453 0.726265 0.068 Uiso 0.85 1 calc R U P A 1
C10A C 0.4471(6) -0.0259(6) 0.8839(4) 0.0566(19) Uani 0.85 1 d . . P B 1
H10A H 0.383407 0.000041 0.857554 0.085 Uiso 0.85 1 calc R U P B 1
H10B H 0.476723 0.022669 0.910353 0.085 Uiso 0.85 1 calc R U P B 1
H10C H 0.419890 -0.077889 0.917093 0.085 Uiso 0.85 1 calc R U P B 1
C3 C 1.1494(5) -0.1650(5) 0.9406(4) 0.0674(19) Uani 1 1 d . . . . .
H3A H 1.200451 -0.167232 0.979114 0.101 Uiso 1 1 calc R U . . .
H3B H 1.133995 -0.099844 0.924147 0.101 Uiso 1 1 calc R U . . .
H3C H 1.186199 -0.197992 0.901108 0.101 Uiso 1 1 calc R U . . .
C21A C 1.3285(7) -0.6308(5) 0.8852(4) 0.0425(17) Uani 0.77 1 d . . P B 1
H21A H 1.352428 -0.685272 0.912304 0.051 Uiso 0.77 1 calc R U P B 1
C11A C 0.4852(6) -0.2362(5) 0.8394(4) 0.0511(17) Uani 0.85 1 d . . P B 1
H11A H 0.432362 -0.247773 0.803819 0.077 Uiso 0.85 1 calc R U P B 1
H11B H 0.441205 -0.223147 0.884004 0.077 Uiso 0.85 1 calc R U P B 1
H11C H 0.534935 -0.291317 0.847475 0.077 Uiso 0.85 1 calc R U P B 1
C13A C 0.7919(6) -0.0346(5) 0.6947(3) 0.0512(17) Uani 0.85 1 d . . P B 1
H13A H 0.848176 -0.086086 0.690592 0.077 Uiso 0.85 1 calc R U P B 1
H13B H 0.828789 0.019577 0.710455 0.077 Uiso 0.85 1 calc R U P B 1
H13C H 0.762367 -0.017952 0.648438 0.077 Uiso 0.85 1 calc R U P B 1
C14A C 0.6392(7) 0.0977(4) 0.7956(4) 0.060(2) Uani 0.85 1 d . . P B 1
H14A H 0.596382 0.131837 0.759106 0.090 Uiso 0.85 1 calc R U P B 1
H14B H 0.720497 0.113277 0.787566 0.090 Uiso 0.85 1 calc R U P B 1
H14C H 0.608991 0.115361 0.842654 0.090 Uiso 0.85 1 calc R U P B 1
P2 P 0.76690(10) -0.25138(8) 0.91079(6) 0.0288(2) Uani 1 1 d D . . . .
P3A P 0.6724(5) -0.1510(3) 0.9753(2) 0.0274(7) Uani 0.65 1 d D U P B 1
P6B P 1.1484(4) -0.4268(4) 0.7159(3) 0.0338(10) Uani 0.23 1 d D U P B 2
P12B P 0.7769(5) 0.3388(5) 0.7588(4) 0.0220(14) Uani 0.15 1 d D . P A 2
C6B C 0.600(3) -0.169(3) 0.794(2) 0.033(4) Uani 0.15 1 d D U P B 2
C9B C 0.591(3) -0.023(3) 0.829(2) 0.033(4) Uani 0.15 1 d D U P B 2
C5B C 0.535(3) -0.109(3) 0.839(2) 0.033(4) Uani 0.15 1 d D U P B 2
C7B C 0.695(3) -0.115(3) 0.7652(19) 0.035(4) Uani 0.15 1 d D U P B 2
C8B C 0.688(3) -0.020(3) 0.779(2) 0.038(5) Uani 0.15 1 d D U P B 2
C11B C 0.585(3) -0.272(2) 0.7846(18) 0.042(7) Uani 0.15 1 d . U P B 2
H11D H 0.563396 -0.305228 0.830822 0.063 Uiso 0.15 1 calc R U P B 2
H11E H 0.656809 -0.298619 0.763857 0.063 Uiso 0.15 1 calc R U P B 2
H11F H 0.524116 -0.278254 0.752796 0.063 Uiso 0.15 1 calc R U P B 2
C14B C 0.531(3) 0.066(2) 0.866(2) 0.047(7) Uani 0.15 1 d . U P B 2
H14D H 0.455563 0.048283 0.888333 0.070 Uiso 0.15 1 calc R U P B 2
H14E H 0.522322 0.117399 0.829346 0.070 Uiso 0.15 1 calc R U P B 2
H14F H 0.579382 0.084729 0.901319 0.070 Uiso 0.15 1 calc R U P B 2
C10B C 0.426(3) -0.139(3) 0.885(2) 0.045(7) Uani 0.15 1 d . U P B 2
H10D H 0.358363 -0.118073 0.859946 0.068 Uiso 0.15 1 calc R U P B 2
H10E H 0.422992 -0.109782 0.930168 0.068 Uiso 0.15 1 calc R U P B 2
H10F H 0.426155 -0.206601 0.893895 0.068 Uiso 0.15 1 calc R U P B 2
C12B C 0.786(3) -0.145(3) 0.6979(19) 0.051(8) Uani 0.15 1 d . U P B 2
H12D H 0.805899 -0.211901 0.704929 0.077 Uiso 0.15 1 calc R U P B 2
H12E H 0.855458 -0.108672 0.696041 0.077 Uiso 0.15 1 calc R U P B 2
H12F H 0.749608 -0.133223 0.653259 0.077 Uiso 0.15 1 calc R U P B 2
C13B C 0.750(4) 0.065(3) 0.753(2) 0.061(8) Uani 0.15 1 d . U P B 2
H13D H 0.716436 0.093594 0.710444 0.091 Uiso 0.15 1 calc R U P B 2
H13E H 0.830938 0.048651 0.740563 0.091 Uiso 0.15 1 calc R U P B 2
H13F H 0.744549 0.108861 0.789812 0.091 Uiso 0.15 1 calc R U P B 2
C41A C 1.2028(6) 0.1445(5) 0.7889(3) 0.0496(16) Uani 0.85 1 d . . P A 1
H41A H 1.179059 0.209683 0.778250 0.074 Uiso 0.85 1 calc R U P A 1
H41B H 1.236796 0.138068 0.834554 0.074 Uiso 0.85 1 calc R U P A 1
H41C H 1.135845 0.104640 0.791330 0.074 Uiso 0.85 1 calc R U P A 1
P11A P 1.2051(4) 0.2684(5) 0.5873(4) 0.0266(8) Uani 0.76 1 d D U P A 1
C17B C 1.1299(15) -0.3119(11) 0.7489(9) 0.0277(17) Uani 0.23 1 d D U P B 2
H17C H 1.203500 -0.292688 0.764681 0.033 Uiso 0.23 1 calc R U P B 2
H17D H 1.108621 -0.266422 0.709904 0.033 Uiso 0.23 1 calc R U P B 2
C16B C 1.0368(17) -0.3104(13) 0.8112(10) 0.0282(15) Uani 0.23 1 d D U P B 2
H16C H 0.963716 -0.333673 0.797419 0.034 Uiso 0.23 1 calc R U P B 2
H16D H 1.060566 -0.350186 0.852712 0.034 Uiso 0.23 1 calc R U P B 2
C15B C 1.023(2) -0.2090(14) 0.8289(13) 0.028(2) Uani 0.23 1 d D U P B 2
H15C H 0.995787 -0.171718 0.786955 0.034 Uiso 0.23 1 calc R U P B 2
H15D H 1.098741 -0.185893 0.837096 0.034 Uiso 0.23 1 calc R U P B 2
C45B C 1.008(3) 0.330(3) 0.697(2) 0.039(5) Uani 0.15 1 d . U P A 2
H45C H 1.088778 0.341072 0.704657 0.047 Uiso 0.15 1 calc R U P A 2
H45D H 0.986773 0.374532 0.657181 0.047 Uiso 0.15 1 calc R U P A 2
C46B C 0.9320(16) 0.350(2) 0.7639(17) 0.034(4) Uani 0.15 1 d D U P A 2
H46C H 0.946449 0.414443 0.775373 0.040 Uiso 0.15 1 calc R U P A 2
H46D H 0.955816 0.307179 0.803814 0.040 Uiso 0.15 1 calc R U P A 2
C44B C 1.001(3) 0.223(3) 0.6710(14) 0.040(7) Uani 0.15 1 d D U P A 2
H44C H 0.919480 0.205699 0.678939 0.048 Uiso 0.15 1 calc R U P A 2
H44D H 1.043521 0.181736 0.704273 0.048 Uiso 0.15 1 calc R U P A 2
C37B C 1.432(3) 0.154(3) 0.682(2) 0.042(3) Uani 0.15 1 d D U P A 2
C34B C 1.354(3) 0.016(3) 0.694(2) 0.040(3) Uani 0.15 1 d D U P A 2
C38B C 1.442(3) 0.066(3) 0.663(2) 0.042(3) Uani 0.15 1 d D U P A 2
C35B C 1.291(3) 0.068(2) 0.741(2) 0.038(2) Uani 0.15 1 d D U P A 2
C36B C 1.335(3) 0.154(2) 0.726(2) 0.038(2) Uani 0.15 1 d D U P A 2
C42B C 1.510(3) 0.247(3) 0.6533(19) 0.046(4) Uani 0.15 1 d . U P A 2
H42D H 1.549455 0.236592 0.606668 0.069 Uiso 0.15 1 calc R U P A 2
H42E H 1.567097 0.255592 0.687034 0.069 Uiso 0.15 1 calc R U P A 2
H42F H 1.459835 0.302060 0.649342 0.069 Uiso 0.15 1 calc R U P A 2
C39B C 1.349(3) -0.091(2) 0.6866(18) 0.041(4) Uani 0.15 1 d . U P A 2
H39D H 1.312461 -0.121992 0.730488 0.062 Uiso 0.15 1 calc R U P A 2
H39E H 1.426531 -0.116298 0.677422 0.062 Uiso 0.15 1 calc R U P A 2
H39F H 1.303476 -0.101561 0.646831 0.062 Uiso 0.15 1 calc R U P A 2
C43B C 1.546(3) 0.040(3) 0.6024(18) 0.043(4) Uani 0.15 1 d . U P A 2
H43D H 1.514250 0.008373 0.564832 0.065 Uiso 0.15 1 calc R U P A 2
H43E H 1.603113 -0.000974 0.624792 0.065 Uiso 0.15 1 calc R U P A 2
H43F H 1.582620 0.097641 0.581724 0.065 Uiso 0.15 1 calc R U P A 2
C41B C 1.298(3) 0.236(2) 0.7724(18) 0.041(3) Uani 0.15 1 d . U P A 2
H41D H 1.278909 0.290928 0.741464 0.062 Uiso 0.15 1 calc R U P A 2
H41E H 1.360142 0.249718 0.800768 0.062 Uiso 0.15 1 calc R U P A 2
H41F H 1.229741 0.217872 0.804183 0.062 Uiso 0.15 1 calc R U P A 2
C40B C 1.190(3) 0.037(2) 0.7941(17) 0.040(3) Uani 0.15 1 d D U P A 2
H40D H 1.133305 0.088518 0.797700 0.060 Uiso 0.15 1 calc R U P A 2
H40E H 1.217906 0.020450 0.840860 0.060 Uiso 0.15 1 calc R U P A 2
H40F H 1.153952 -0.017018 0.777784 0.060 Uiso 0.15 1 calc R U P A 2
Fe1 Fe 0.70295(6) -0.11038(5) 0.85729(4) 0.02680(17) Uani 1 1 d . . . . .
C50B C 0.639(4) 0.416(3) 0.984(2) 0.027(6) Uani 0.15 1 d D U P A 2
H50B H 0.614106 0.432290 1.030333 0.032 Uiso 0.15 1 calc R U P A 2
C49B C 0.610(4) 0.332(3) 0.962(3) 0.028(6) Uani 0.15 1 d D U P A 2
H49B H 0.558679 0.290686 0.989170 0.033 Uiso 0.15 1 calc R U P A 2
C48B C 0.662(3) 0.313(3) 0.896(2) 0.029(6) Uani 0.15 1 d D U P A 2
H48B H 0.653469 0.250587 0.884034 0.035 Uiso 0.15 1 calc R U P A 2
C47B C 0.724(2) 0.369(2) 0.8454(18) 0.026(5) Uani 0.15 1 d D U P A 2
C52B C 0.742(3) 0.454(3) 0.8714(18) 0.024(5) Uani 0.15 1 d D U P A 2
H52B H 0.784350 0.498918 0.841021 0.028 Uiso 0.15 1 calc R U P A 2
C51B C 0.704(3) 0.478(3) 0.9385(19) 0.026(5) Uani 0.15 1 d D U P A 2
H51B H 0.722225 0.536507 0.953556 0.031 Uiso 0.15 1 calc R U P A 2
C56B C 0.675(3) 0.604(3) 0.6226(19) 0.038(5) Uani 0.15 1 d D U P A 2
H56B H 0.652661 0.653954 0.590352 0.046 Uiso 0.15 1 calc R U P A 2
C55B C 0.599(4) 0.542(3) 0.657(3) 0.035(5) Uani 0.15 1 d D U P A 2
H55B H 0.519523 0.557923 0.658683 0.042 Uiso 0.15 1 calc R U P A 2
C54B C 0.632(3) 0.459(3) 0.6881(19) 0.029(5) Uani 0.15 1 d D U P A 2
H54B H 0.576450 0.412314 0.699739 0.034 Uiso 0.15 1 calc R U P A 2
C53B C 0.742(2) 0.442(2) 0.7034(16) 0.026(4) Uani 0.15 1 d D U P A 2
C58B C 0.818(5) 0.512(3) 0.682(3) 0.028(4) Uani 0.15 1 d D U P A 2
H58B H 0.892663 0.507316 0.698419 0.033 Uiso 0.15 1 calc R U P A 2
C57B C 0.788(3) 0.589(3) 0.6387(19) 0.034(5) Uani 0.15 1 d D U P A 2
H57B H 0.844983 0.631443 0.619467 0.041 Uiso 0.15 1 calc R U P A 2
C22B C 1.243(2) -0.594(2) 0.8826(18) 0.043(4) Uani 0.23 1 d D U P B 2
H22B H 1.204178 -0.632007 0.919987 0.051 Uiso 0.23 1 calc R U P B 2
C23B C 1.183(4) -0.552(3) 0.830(2) 0.042(4) Uani 0.23 1 d D U P B 2
H23B H 1.106495 -0.567922 0.824474 0.051 Uiso 0.23 1 calc R U P B 2
C18B C 1.238(2) -0.485(2) 0.7859(15) 0.041(4) Uani 0.23 1 d D U P B 2
C19B C 1.350(2) -0.4672(18) 0.7890(14) 0.040(4) Uani 0.23 1 d D U P B 2
H19B H 1.386863 -0.421183 0.756608 0.048 Uiso 0.23 1 calc R U P B 2
C20B C 1.411(3) -0.515(2) 0.8390(13) 0.040(4) Uani 0.23 1 d D U P B 2
H20B H 1.488857 -0.501452 0.843271 0.048 Uiso 0.23 1 calc R U P B 2
C21B C 1.358(2) -0.584(2) 0.8822(15) 0.041(4) Uani 0.23 1 d D U P B 2
H21B H 1.401942 -0.623982 0.912363 0.050 Uiso 0.23 1 calc R U P B 2
C24B C 1.255(2) -0.4019(19) 0.6407(13) 0.041(4) Uani 0.23 1 d D U P B 2
C25B C 1.271(2) -0.4774(19) 0.6013(16) 0.042(4) Uani 0.23 1 d D U P B 2
H25B H 1.235046 -0.535134 0.615257 0.051 Uiso 0.23 1 calc R U P B 2
C26B C 1.342(3) -0.464(2) 0.5407(16) 0.044(4) Uani 0.23 1 d D U P B 2
H26B H 1.353589 -0.515719 0.512483 0.053 Uiso 0.23 1 calc R U P B 2
C27B C 1.399(3) -0.384(2) 0.5159(19) 0.044(4) Uani 0.23 1 d D U P B 2
H27B H 1.444207 -0.380684 0.471825 0.052 Uiso 0.23 1 calc R U P B 2
C28B C 1.387(5) -0.311(3) 0.557(2) 0.043(5) Uani 0.23 1 d D U P B 2
H28B H 1.427513 -0.254467 0.544980 0.051 Uiso 0.23 1 calc R U P B 2
C29B C 1.314(3) -0.323(2) 0.6174(18) 0.042(4) Uani 0.23 1 d D U P B 2
H29B H 1.303294 -0.271670 0.645885 0.051 Uiso 0.23 1 calc R U P B 2
P3B P 0.6687(10) -0.1774(6) 0.9831(6) 0.048(2) Uani 0.35 1 d D U P B 2
P4B P 0.7389(7) -0.0423(5) 0.9661(3) 0.0500(15) Uani 0.35 1 d D U P B 2
P5B P 0.8806(8) -0.0492(6) 0.8886(3) 0.0459(17) Uani 0.35 1 d D U P B 2
P1 P 0.93230(10) -0.18969(8) 0.89897(7) 0.0320(3) Uani 1 1 d D . . . .
P9B P 1.2512(9) 0.0384(7) 0.5364(4) 0.049(2) Uani 0.24 1 d D U P A 2
P8B P 1.1148(9) 0.0535(7) 0.6170(4) 0.042(2) Uani 0.24 1 d D U P A 2
P10B P 1.3252(11) 0.1720(6) 0.5153(7) 0.043(3) Uani 0.24 1 d D U P A 2
P11B P 1.2189(12) 0.2533(16) 0.5852(15) 0.041(4) Uani 0.24 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe2 P8A 2.359(3) . ?
Fe2 P10A 2.384(3) . ?
Fe2 P9A 2.373(3) . ?
Fe2 C38A 2.079(5) . ?
Fe2 C35A 2.068(6) . ?
Fe2 C34A 2.087(5) . ?
Fe2 C36A 2.031(6) . ?
Fe2 C37A 2.066(6) . ?
Fe2 P11A 2.365(8) . ?
Fe2 C37B 2.22(4) . ?
Fe2 C34B 2.13(4) . ?
Fe2 C38B 2.16(4) . ?
Fe2 C35B 2.29(4) . ?
Fe2 C36B 2.17(4) . ?
Fe2 P9B 2.179(10) . ?
Fe2 P8B 2.244(11) . ?
Fe2 P10B 2.146(12) . ?
Fe2 P11B 2.13(3) . ?
P7 P8A 2.147(3) . ?
P7 C30 1.867(6) . ?
P7 C44A 1.829(5) . ?
P7 P11A 2.140(4) . ?
P7 C44B 1.858(19) . ?
P7 P8B 2.205(10) . ?
P7 P11B 2.172(14) . ?
P8A P9A 2.139(3) . ?
P12A C47A 1.828(5) . ?
P12A C53A 1.853(6) . ?
P12A C46A 1.839(6) . ?
P10A P9A 2.148(4) . ?
P10A P11A 2.137(5) . ?
P5A P4A 2.136(4) . ?
P5A Fe1 2.307(4) . ?
P5A P1 2.186(4) . ?
P6A C24A 1.824(6) . ?
P6A C18A 1.832(8) . ?
P6A C17A 1.840(5) . ?
P4A P3A 2.153(4) . ?
P4A Fe1 2.308(3) . ?
C38A C34A 1.424(8) . ?
C38A C37A 1.437(8) . ?
C38A C43A 1.496(7) . ?
C58A H58A 0.9500 . ?
C58A C53A 1.390(8) . ?
C58A C57A 1.369(9) . ?
C48A H48A 0.9500 . ?
C48A C49A 1.387(8) . ?
C48A C47A 1.393(8) . ?
C29A H29A 0.9500 . ?
C29A C28A 1.394(12) . ?
C29A C24A 1.384(9) . ?
C35A C34A 1.430(8) . ?
C35A C36A 1.424(9) . ?
C35A C40A 1.501(8) . ?
C49A H49A 0.9500 . ?
C49A C50A 1.378(8) . ?
C34A C39A 1.498(7) . ?
C23A H23A 0.9500 . ?
C23A C18A 1.390(11) . ?
C23A C22A 1.396(12) . ?
C47A C52A 1.390(8) . ?
C7A C6A 1.427(7) . ?
C7A C8A 1.428(7) . ?
C7A C12A 1.492(7) . ?
C7A Fe1 2.107(5) . ?
C36A C37A 1.426(8) . ?
C36A C41A 1.513(8) . ?
C30 C31 1.524(8) . ?
C30 C32 1.528(8) . ?
C30 C33 1.527(7) . ?
C53A C54A 1.376(8) . ?
C28A H28A 0.9500 . ?
C28A C27A 1.384(13) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15A C16A 1.539(7) . ?
C15A P1 1.879(6) . ?
C5A C6A 1.425(8) . ?
C5A C9A 1.420(8) . ?
C5A C10A 1.514(8) . ?
C5A Fe1 2.079(6) . ?
C27A H27A 0.9500 . ?
C27A C26A 1.388(9) . ?
C6A C11A 1.497(8) . ?
C6A Fe1 2.097(6) . ?
C37A C42A 1.499(8) . ?
C8A C9A 1.421(8) . ?
C8A C13A 1.494(8) . ?
C8A Fe1 2.137(5) . ?
C1 C4 1.532(8) . ?
C1 C2 1.527(8) . ?
C1 C3 1.538(8) . ?
C1 P1 1.861(5) . ?
C25A H25A 0.9500 . ?
C25A C26A 1.374(9) . ?
C25A C24A 1.390(9) . ?
C9A C14A 1.500(8) . ?
C9A Fe1 2.106(6) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C44A C45A 1.510(8) . ?
C26A H26A 0.9500 . ?
C52A H52A 0.9500 . ?
C52A C51A 1.377(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C57A H57A 0.9500 . ?
C57A C56A 1.375(10) . ?
C18A C19A 1.394(10) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C45A C46A 1.522(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16A C17A 1.533(7) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.371(10) . ?
C56A H56A 0.9500 . ?
C56A C55A 1.370(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C20A H20A 0.9500 . ?
C20A C21A 1.409(11) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C50A H50A 0.9500 . ?
C50A C51A 1.383(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C54A H54A 0.9500 . ?
C54A C55A 1.403(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C22A H22A 0.9500 . ?
C22A C21A 1.374(12) . ?
C51A H51A 0.9500 . ?
C55A H55A 0.9500 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C21A H21A 0.9500 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
P2 P3A 2.182(4) . ?
P2 Fe1 2.3258(14) . ?
P2 P3B 2.055(10) . ?
P2 P1 2.1390(16) . ?
P3A Fe1 2.265(5) . ?
P6B C17B 1.814(14) . ?
P6B C18B 1.89(3) . ?
P6B C24B 1.83(3) . ?
P12B C46B 1.838(18) . ?
P12B C47B 1.79(3) . ?
P12B C53B 1.81(3) . ?
C6B C5B 1.417(16) . ?
C6B C7B 1.412(16) . ?
C6B C11B 1.53(5) . ?
C6B Fe1 2.01(4) . ?
C9B C5B 1.411(15) . ?
C9B C8B 1.411(15) . ?
C9B C14B 1.61(5) . ?
C9B Fe1 1.88(3) . ?
C5B C10B 1.53(4) . ?
C5B Fe1 2.02(4) . ?
C7B C8B 1.411(16) . ?
C7B C12B 1.67(5) . ?
C7B Fe1 1.76(4) . ?
C8B C13B 1.47(5) . ?
C8B Fe1 1.91(3) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C17B C16B 1.536(15) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C16B C15B 1.524(16) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C15B P1 1.66(2) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C45B C46B 1.54(4) . ?
C45B C44B 1.65(5) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C37B C38B 1.35(3) . ?
C37B C36B 1.35(3) . ?
C37B C42B 1.67(5) . ?
C34B C38B 1.35(3) . ?
C34B C35B 1.35(3) . ?
C34B C39B 1.56(6) . ?
C38B C43B 1.65(5) . ?
C35B C36B 1.35(3) . ?
C35B C40B 1.54(5) . ?
C36B C41B 1.55(5) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
Fe1 P3B 2.501(10) . ?
Fe1 P4B 2.427(7) . ?
Fe1 P5B 2.420(9) . ?
C50B H50B 0.9500 . ?
C50B C49B 1.375(15) . ?
C50B C51B 1.376(15) . ?
C49B H49B 0.9500 . ?
C49B C48B 1.380(15) . ?
C48B H48B 0.9500 . ?
C48B C47B 1.378(15) . ?
C47B C52B 1.379(15) . ?
C52B H52B 0.9500 . ?
C52B C51B 1.377(15) . ?
C51B H51B 0.9500 . ?
C56B H56B 0.9500 . ?
C56B C55B 1.36(3) . ?
C56B C57B 1.39(3) . ?
C55B H55B 0.9500 . ?
C55B C54B 1.34(3) . ?
C54B H54B 0.9500 . ?
C54B C53B 1.35(3) . ?
C53B C58B 1.38(3) . ?
C58B H58B 0.9500 . ?
C58B C57B 1.38(3) . ?
C57B H57B 0.9500 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.36(2) . ?
C22B C21B 1.360(19) . ?
C23B H23B 0.9500 . ?
C23B C18B 1.36(2) . ?
C18B C19B 1.355(18) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.364(18) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.352(18) . ?
C21B H21B 0.9500 . ?
C24B C25B 1.366(17) . ?
C24B C29B 1.367(17) . ?
C25B H25B 0.9500 . ?
C25B C26B 1.363(17) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.368(17) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.365(18) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.368(18) . ?
C29B H29B 0.9500 . ?
P3B P4B 2.121(9) . ?
P4B P5B 2.124(9) . ?
P5B P1 2.091(9) . ?
P9B P8B 2.130(11) . ?
P9B P10B 2.123(11) . ?
P10B P11B 2.134(14) . ?

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
P8A Fe2 P10A 91.54(10) . . ?
P8A Fe2 P9A 53.74(8) . . ?
P8A Fe2 P11A 88.17(12) . . ?
P9A Fe2 P10A 53.67(10) . . ?
C38A Fe2 P8A 152.46(19) . . ?
C38A Fe2 P10A 97.79(16) . . ?
C38A Fe2 P9A 113.06(18) . . ?
C38A Fe2 C34A 40.0(2) . . ?
C38A Fe2 P11A 118.14(19) . . ?
C35A Fe2 P8A 95.54(17) . . ?
C35A Fe2 P10A 159.18(18) . . ?
C35A Fe2 P9A 116.80(18) . . ?
C35A Fe2 C38A 67.7(2) . . ?
C35A Fe2 C34A 40.3(2) . . ?
C35A Fe2 P11A 146.1(2) . . ?
C34A Fe2 P8A 113.45(18) . . ?
C34A Fe2 P10A 119.19(17) . . ?
C34A Fe2 P9A 97.54(16) . . ?
C34A Fe2 P11A 158.09(19) . . ?
C36A Fe2 P8A 113.63(19) . . ?
C36A Fe2 P10A 149.2(2) . . ?
C36A Fe2 P9A 156.7(2) . . ?
C36A Fe2 C38A 68.3(2) . . ?
C36A Fe2 C35A 40.6(2) . . ?
C36A Fe2 C34A 68.1(2) . . ?
C36A Fe2 C37A 40.7(2) . . ?
C36A Fe2 P11A 107.5(2) . . ?
C37A Fe2 P8A 153.6(2) . . ?
C37A Fe2 P10A 111.19(19) . . ?
C37A Fe2 P9A 151.8(2) . . ?
C37A Fe2 C38A 40.6(2) . . ?
C37A Fe2 C35A 68.0(2) . . ?
C37A Fe2 C34A 67.8(2) . . ?
C37A Fe2 P11A 94.6(2) . . ?
P11A Fe2 P10A 53.49(15) . . ?
P11A Fe2 P9A 92.47(17) . . ?
C37B Fe2 C35B 59.8(14) . . ?
C37B Fe2 P8B 152.3(10) . . ?
C34B Fe2 C37B 60.7(15) . . ?
C34B Fe2 C38B 36.6(8) . . ?
C34B Fe2 C35B 35.4(7) . . ?
C34B Fe2 C36B 59.1(16) . . ?
C34B Fe2 P9B 100.3(12) . . ?
C34B Fe2 P8B 97.1(11) . . ?
C34B Fe2 P10B 134.9(8) . . ?
C34B Fe2 P11B 159.5(13) . . ?
C38B Fe2 C37B 35.8(7) . . ?
C38B Fe2 C35B 59.4(14) . . ?
C38B Fe2 C36B 58.8(15) . . ?
C38B Fe2 P9B 105.9(12) . . ?
C38B Fe2 P8B 131.2(11) . . ?
C36B Fe2 C37B 35.7(7) . . ?
C36B Fe2 C35B 35.1(7) . . ?
C36B Fe2 P9B 159.4(9) . . ?
C36B Fe2 P8B 120.0(8) . . ?
P9B Fe2 C37B 137.7(11) . . ?
P9B Fe2 C35B 126.8(8) . . ?
P9B Fe2 P8B 57.6(3) . . ?
P8B Fe2 C35B 92.5(10) . . ?
P10B Fe2 C37B 106.1(11) . . ?
P10B Fe2 C38B 106.2(11) . . ?
P10B Fe2 C35B 164.8(10) . . ?
P10B Fe2 C36B 135.4(8) . . ?
P10B Fe2 P9B 58.8(3) . . ?
P10B Fe2 P8B 101.5(4) . . ?
P11B Fe2 C37B 104.5(11) . . ?
P11B Fe2 C38B 136.7(11) . . ?
P11B Fe2 C35B 126.2(9) . . ?
P11B Fe2 C36B 100.5(11) . . ?
P11B Fe2 P9B 100.0(6) . . ?
P11B Fe2 P8B 92.0(5) . . ?
P11B Fe2 P10B 59.9(6) . . ?
C30 P7 P8A 118.15(19) . . ?
C30 P7 P11A 119.7(3) . . ?
C30 P7 P8B 129.2(3) . . ?
C30 P7 P11B 122.8(9) . . ?
C44A P7 P8A 103.9(2) . . ?
C44A P7 C30 106.7(3) . . ?
C44A P7 P11A 106.9(3) . . ?
P11A P7 P8A 100.1(2) . . ?
C44B P7 C30 117.9(15) . . ?
C44B P7 P8B 93.2(16) . . ?
C44B P7 P11B 92.8(13) . . ?
P11B P7 P8B 91.9(8) . . ?
P7 P8A Fe2 84.69(9) . . ?
P9A P8A Fe2 63.47(10) . . ?
P9A P8A P7 101.14(12) . . ?
C47A P12A C53A 102.4(3) . . ?
C47A P12A C46A 102.5(3) . . ?
C46A P12A C53A 98.9(3) . . ?
P9A P10A Fe2 62.91(10) . . ?
P11A P10A Fe2 62.8(2) . . ?
P11A P10A P9A 106.0(2) . . ?
P4A P5A Fe1 62.45(12) . . ?
P4A P5A P1 101.04(15) . . ?
P1 P5A Fe1 84.70(13) . . ?
P8A P9A Fe2 62.79(9) . . ?
P8A P9A P10A 104.90(16) . . ?
P10A P9A Fe2 63.42(12) . . ?
C24A P6A C18A 100.7(3) . . ?
C24A P6A C17A 99.0(3) . . ?
C18A P6A C17A 103.5(3) . . ?
P5A P4A P3A 104.30(19) . . ?
P5A P4A Fe1 62.40(12) . . ?
P3A P4A Fe1 60.89(14) . . ?
C34A C38A Fe2 70.3(3) . . ?
C34A C38A C37A 108.1(4) . . ?
C34A C38A C43A 125.9(6) . . ?
C37A C38A Fe2 69.2(3) . . ?
C37A C38A C43A 125.9(6) . . ?
C43A C38A Fe2 128.9(4) . . ?
C53A C58A H58A 119.8 . . ?
C57A C58A H58A 119.8 . . ?
C57A C58A C53A 120.4(8) . . ?
C49A C48A H48A 120.0 . . ?
C49A C48A C47A 120.1(8) . . ?
C47A C48A H48A 120.0 . . ?
C28A C29A H29A 119.9 . . ?
C24A C29A H29A 119.9 . . ?
C24A C29A C28A 120.1(9) . . ?
C34A C35A Fe2 70.6(3) . . ?
C34A C35A C40A 124.0(6) . . ?
C36A C35A Fe2 68.3(3) . . ?
C36A C35A C34A 107.9(5) . . ?
C36A C35A C40A 128.0(6) . . ?
C40A C35A Fe2 129.2(4) . . ?
C48A C49A H49A 119.8 . . ?
C50A C49A C48A 120.4(9) . . ?
C50A C49A H49A 119.8 . . ?
C38A C34A Fe2 69.7(3) . . ?
C38A C34A C35A 108.0(5) . . ?
C38A C34A C39A 125.5(6) . . ?
C35A C34A Fe2 69.1(3) . . ?
C35A C34A C39A 126.3(6) . . ?
C39A C34A Fe2 129.8(4) . . ?
C18A C23A H23A 120.0 . . ?
C18A C23A C22A 120.0(11) . . ?
C22A C23A H23A 120.0 . . ?
C48A C47A P12A 125.4(6) . . ?
C52A C47A P12A 115.5(6) . . ?
C52A C47A C48A 118.9(6) . . ?
C6A C7A C8A 107.9(5) . . ?
C6A C7A C12A 126.9(7) . . ?
C6A C7A Fe1 69.8(3) . . ?
C8A C7A C12A 124.7(7) . . ?
C8A C7A Fe1 71.5(3) . . ?
C12A C7A Fe1 130.1(4) . . ?
C35A C36A Fe2 71.0(3) . . ?
C35A C36A C37A 108.5(5) . . ?
C35A C36A C41A 125.5(6) . . ?
C37A C36A Fe2 71.0(3) . . ?
C37A C36A C41A 125.4(6) . . ?
C41A C36A Fe2 130.8(4) . . ?
C31 C30 P7 107.6(4) . . ?
C31 C30 C32 110.1(5) . . ?
C31 C30 C33 109.1(5) . . ?
C32 C30 P7 109.6(4) . . ?
C33 C30 P7 109.1(4) . . ?
C33 C30 C32 111.3(5) . . ?
C58A C53A P12A 117.4(5) . . ?
C54A C53A P12A 123.6(5) . . ?
C54A C53A C58A 119.0(6) . . ?
C29A C28A H28A 119.4 . . ?
C27A C28A C29A 121.3(9) . . ?
C27A C28A H28A 119.4 . . ?
H15A C15A H15B 107.4 . . ?
C16A C15A H15A 108.3 . . ?
C16A C15A H15B 108.3 . . ?
C16A C15A P1 115.9(4) . . ?
P1 C15A H15A 108.3 . . ?
P1 C15A H15B 108.3 . . ?
C6A C5A C10A 125.5(8) . . ?
C6A C5A Fe1 70.7(3) . . ?
C9A C5A C6A 108.2(5) . . ?
C9A C5A C10A 126.3(7) . . ?
C9A C5A Fe1 71.2(3) . . ?
C10A C5A Fe1 126.1(4) . . ?
C28A C27A H27A 120.7 . . ?
C28A C27A C26A 118.5(7) . . ?
C26A C27A H27A 120.7 . . ?
C7A C6A C11A 124.7(7) . . ?
C7A C6A Fe1 70.5(3) . . ?
C5A C6A C7A 107.8(5) . . ?
C5A C6A C11A 127.5(8) . . ?
C5A C6A Fe1 69.4(3) . . ?
C11A C6A Fe1 126.8(4) . . ?
C38A C37A Fe2 70.2(3) . . ?
C38A C37A C42A 125.7(6) . . ?
C36A C37A Fe2 68.3(3) . . ?
C36A C37A C38A 107.4(5) . . ?
C36A C37A C42A 126.8(6) . . ?
C42A C37A Fe2 128.2(4) . . ?
C7A C8A C13A 125.6(7) . . ?
C7A C8A Fe1 69.2(3) . . ?
C9A C8A C7A 107.8(5) . . ?
C9A C8A C13A 126.5(7) . . ?
C9A C8A Fe1 69.3(3) . . ?
C13A C8A Fe1 127.9(4) . . ?
C4 C1 C3 110.7(5) . . ?
C4 C1 P1 110.2(4) . . ?
C2 C1 C4 109.1(5) . . ?
C2 C1 C3 110.3(5) . . ?
C2 C1 P1 108.1(4) . . ?
C3 C1 P1 108.5(4) . . ?
C26A C25A H25A 119.0 . . ?
C26A C25A C24A 122.1(6) . . ?
C24A C25A H25A 119.0 . . ?
C5A C9A C8A 108.2(5) . . ?
C5A C9A C14A 125.1(7) . . ?
C5A C9A Fe1 69.1(3) . . ?
C8A C9A C14A 126.6(7) . . ?
C8A C9A Fe1 71.6(3) . . ?
C14A C9A Fe1 125.3(5) . . ?
P7 C44A H44A 108.4 . . ?
P7 C44A H44B 108.4 . . ?
H44A C44A H44B 107.4 . . ?
C45A C44A P7 115.7(4) . . ?
C45A C44A H44A 108.4 . . ?
C45A C44A H44B 108.4 . . ?
C27A C26A H26A 120.0 . . ?
C25A C26A C27A 120.0(6) . . ?
C25A C26A H26A 120.0 . . ?
C29A C24A P6A 117.7(5) . . ?
C29A C24A C25A 118.0(6) . . ?
C25A C24A P6A 124.3(5) . . ?
C47A C52A H52A 119.6 . . ?
C51A C52A C47A 120.8(6) . . ?
C51A C52A H52A 119.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C58A C57A H57A 119.8 . . ?
C58A C57A C56A 120.5(6) . . ?
C56A C57A H57A 119.8 . . ?
C23A C18A P6A 124.9(7) . . ?
C23A C18A C19A 118.6(8) . . ?
C19A C18A P6A 116.4(5) . . ?
C44A C45A H45A 109.6 . . ?
C44A C45A H45B 109.6 . . ?
C44A C45A C46A 110.3(5) . . ?
H45A C45A H45B 108.1 . . ?
C46A C45A H45A 109.6 . . ?
C46A C45A H45B 109.6 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C38A C43A H43A 109.5 . . ?
C38A C43A H43B 109.5 . . ?
C38A C43A H43C 109.5 . . ?
H43A C43A H43B 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C15A C16A H16A 109.4 . . ?
C15A C16A H16B 109.4 . . ?
H16A C16A H16B 108.0 . . ?
C17A C16A C15A 111.0(5) . . ?
C17A C16A H16A 109.4 . . ?
C17A C16A H16B 109.4 . . ?
C18A C19A H19A 119.4 . . ?
C20A C19A C18A 121.2(6) . . ?
C20A C19A H19A 119.4 . . ?
C57A C56A H56A 119.8 . . ?
C55A C56A C57A 120.4(6) . . ?
C55A C56A H56A 119.8 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C19A C20A H20A 119.8 . . ?
C19A C20A C21A 120.4(7) . . ?
C21A C20A H20A 119.8 . . ?
P12A C46A H46A 109.5 . . ?
P12A C46A H46B 109.5 . . ?
C45A C46A P12A 110.7(4) . . ?
C45A C46A H46A 109.5 . . ?
C45A C46A H46B 109.5 . . ?
H46A C46A H46B 108.1 . . ?
C49A C50A H50A 120.1 . . ?
C49A C50A C51A 119.8(8) . . ?
C51A C50A H50A 120.1 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35A C40A H40A 109.5 . . ?
C35A C40A H40B 109.5 . . ?
C35A C40A H40C 109.5 . . ?
H40A C40A H40B 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C53A C54A H54A 119.7 . . ?
C53A C54A C55A 120.6(6) . . ?
C55A C54A H54A 119.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P6A C17A H17A 108.7 . . ?
P6A C17A H17B 108.7 . . ?
C16A C17A P6A 114.3(4) . . ?
C16A C17A H17A 108.7 . . ?
C16A C17A H17B 108.7 . . ?
H17A C17A H17B 107.6 . . ?
C34A C39A H39A 109.5 . . ?
C34A C39A H39B 109.5 . . ?
C34A C39A H39C 109.5 . . ?
H39A C39A H39B 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C23A C22A H22A 119.3 . . ?
C21A C22A C23A 121.3(9) . . ?
C21A C22A H22A 119.3 . . ?
C52A C51A C50A 120.1(7) . . ?
C52A C51A H51A 119.9 . . ?
C50A C51A H51A 119.9 . . ?
C56A C55A C54A 119.1(7) . . ?
C56A C55A H55A 120.4 . . ?
C54A C55A H55A 120.4 . . ?
C7A C12A H12A 109.5 . . ?
C7A C12A H12B 109.5 . . ?
C7A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C37A C42A H42A 109.5 . . ?
C37A C42A H42B 109.5 . . ?
C37A C42A H42C 109.5 . . ?
H42A C42A H42B 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C5A C10A H10A 109.5 . . ?
C5A C10A H10B 109.5 . . ?
C5A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C20A C21A H21A 120.8 . . ?
C22A C21A C20A 118.4(7) . . ?
C22A C21A H21A 120.8 . . ?
C6A C11A H11A 109.5 . . ?
C6A C11A H11B 109.5 . . ?
C6A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C8A C13A H13A 109.5 . . ?
C8A C13A H13B 109.5 . . ?
C8A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C9A C14A H14A 109.5 . . ?
C9A C14A H14B 109.5 . . ?
C9A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
P3A P2 Fe1 60.21(12) . . ?
P3B P2 Fe1 69.3(3) . . ?
P3B P2 P1 106.2(3) . . ?
P1 P2 P3A 99.81(15) . . ?
P1 P2 Fe1 85.31(5) . . ?
P4A P3A P2 106.0(2) . . ?
P4A P3A Fe1 62.94(13) . . ?
P2 P3A Fe1 63.04(12) . . ?
C17B P6B C18B 99.5(12) . . ?
C17B P6B C24B 100.2(10) . . ?
C24B P6B C18B 102.5(13) . . ?
C47B P12B C46B 100.5(14) . . ?
C47B P12B C53B 102.3(15) . . ?
C53B P12B C46B 102.3(14) . . ?
C5B C6B C11B 130(4) . . ?
C5B C6B Fe1 70(2) . . ?
C7B C6B C5B 105(3) . . ?
C7B C6B C11B 125(4) . . ?
C7B C6B Fe1 59(2) . . ?
C11B C6B Fe1 129(3) . . ?
C5B C9B C8B 115(3) . . ?
C5B C9B C14B 119(4) . . ?
C5B C9B Fe1 74(2) . . ?
C8B C9B C14B 126(4) . . ?
C8B C9B Fe1 69.1(19) . . ?
C14B C9B Fe1 132(3) . . ?
C6B C5B C10B 124(4) . . ?
C6B C5B Fe1 69(2) . . ?
C9B C5B C6B 105(3) . . ?
C9B C5B C10B 131(4) . . ?
C9B C5B Fe1 63.5(19) . . ?
C10B C5B Fe1 133(3) . . ?
C6B C7B C12B 124(4) . . ?
C6B C7B Fe1 78(2) . . ?
C8B C7B C6B 115(3) . . ?
C8B C7B C12B 118(4) . . ?
C8B C7B Fe1 73(2) . . ?
C12B C7B Fe1 135(2) . . ?
C9B C8B C13B 125(4) . . ?
C9B C8B Fe1 67.1(18) . . ?
C7B C8B C9B 99(3) . . ?
C7B C8B C13B 136(4) . . ?
C7B C8B Fe1 62.1(19) . . ?
C13B C8B Fe1 133(3) . . ?
C6B C11B H11D 109.5 . . ?
C6B C11B H11E 109.5 . . ?
C6B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C9B C14B H14D 109.5 . . ?
C9B C14B H14E 109.5 . . ?
C9B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C5B C10B H10D 109.5 . . ?
C5B C10B H10E 109.5 . . ?
C5B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C7B C12B H12D 109.5 . . ?
C7B C12B H12E 109.5 . . ?
C7B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C8B C13B H13D 109.5 . . ?
C8B C13B H13E 109.5 . . ?
C8B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C36A C41A H41A 109.5 . . ?
C36A C41A H41B 109.5 . . ?
C36A C41A H41C 109.5 . . ?
H41A C41A H41B 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
P7 P11A Fe2 84.7(2) . . ?
P10A P11A Fe2 63.72(19) . . ?
P10A P11A P7 100.2(2) . . ?
P6B C17B H17C 109.3 . . ?
P6B C17B H17D 109.3 . . ?
H17C C17B H17D 107.9 . . ?
C16B C17B P6B 111.8(12) . . ?
C16B C17B H17C 109.3 . . ?
C16B C17B H17D 109.3 . . ?
C17B C16B H16C 110.5 . . ?
C17B C16B H16D 110.5 . . ?
H16C C16B H16D 108.7 . . ?
C15B C16B C17B 106.3(15) . . ?
C15B C16B H16C 110.5 . . ?
C15B C16B H16D 110.5 . . ?
C16B C15B H15C 108.4 . . ?
C16B C15B H15D 108.4 . . ?
C16B C15B P1 115.7(15) . . ?
H15C C15B H15D 107.4 . . ?
P1 C15B H15C 108.4 . . ?
P1 C15B H15D 108.4 . . ?
H45C C45B H45D 107.4 . . ?
C46B C45B H45C 108.4 . . ?
C46B C45B H45D 108.4 . . ?
C46B C45B C44B 116(3) . . ?
C44B C45B H45C 108.4 . . ?
C44B C45B H45D 108.4 . . ?
P12B C46B H46C 108.4 . . ?
P12B C46B H46D 108.4 . . ?
C45B C46B P12B 116(2) . . ?
C45B C46B H46C 108.4 . . ?
C45B C46B H46D 108.4 . . ?
H46C C46B H46D 107.4 . . ?
P7 C44B H44C 106.7 . . ?
P7 C44B H44D 106.7 . . ?
C45B C44B P7 122(3) . . ?
C45B C44B H44C 106.7 . . ?
C45B C44B H44D 106.7 . . ?
H44C C44B H44D 106.6 . . ?
C38B C37B Fe2 70(2) . . ?
C38B C37B C36B 104(3) . . ?
C38B C37B C42B 129(3) . . ?
C36B C37B Fe2 70(3) . . ?
C36B C37B C42B 126(3) . . ?
C42B C37B Fe2 119(2) . . ?
C38B C34B Fe2 73(2) . . ?
C38B C34B C35B 109(3) . . ?
C38B C34B C39B 120(3) . . ?
C35B C34B Fe2 79(2) . . ?
C35B C34B C39B 129(3) . . ?
C39B C34B Fe2 124(3) . . ?
C37B C38B Fe2 75(3) . . ?
C37B C38B C34B 109(3) . . ?
C37B C38B C43B 119(3) . . ?
C34B C38B Fe2 71(2) . . ?
C34B C38B C43B 132(3) . . ?
C43B C38B Fe2 117(2) . . ?
C34B C35B Fe2 66(2) . . ?
C34B C35B C40B 128(2) . . ?
C36B C35B Fe2 68(2) . . ?
C36B C35B C34B 103(3) . . ?
C36B C35B C40B 129(2) . . ?
C40B C35B Fe2 127(2) . . ?
C37B C36B Fe2 74(3) . . ?
C37B C36B C35B 113(3) . . ?
C37B C36B C41B 123(3) . . ?
C35B C36B Fe2 77(2) . . ?
C35B C36B C41B 122(3) . . ?
C41B C36B Fe2 131(2) . . ?
C37B C42B H42D 109.5 . . ?
C37B C42B H42E 109.5 . . ?
C37B C42B H42F 109.5 . . ?
H42D C42B H42E 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C34B C39B H39D 109.5 . . ?
C34B C39B H39E 109.5 . . ?
C34B C39B H39F 109.5 . . ?
H39D C39B H39E 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C38B C43B H43D 109.5 . . ?
C38B C43B H43E 109.5 . . ?
C38B C43B H43F 109.5 . . ?
H43D C43B H43E 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C36B C41B H41D 109.5 . . ?
C36B C41B H41E 109.5 . . ?
C36B C41B H41F 109.5 . . ?
H41D C41B H41E 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C35B C40B H40D 109.5 . . ?
C35B C40B H40E 109.5 . . ?
C35B C40B H40F 109.5 . . ?
H40D C40B H40E 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
P5A Fe1 P4A 55.15(10) . . ?
P5A Fe1 P2 90.22(9) . . ?
P4A Fe1 P2 96.68(8) . . ?
C7A Fe1 P5A 121.3(2) . . ?
C7A Fe1 P4A 163.42(18) . . ?
C7A Fe1 C8A 39.3(2) . . ?
C7A Fe1 P2 99.58(15) . . ?
C7A Fe1 P3A 137.5(2) . . ?
C5A Fe1 P5A 136.3(3) . . ?
C5A Fe1 P4A 104.0(2) . . ?
C5A Fe1 C7A 66.8(2) . . ?
C5A Fe1 C6A 39.9(2) . . ?
C5A Fe1 C8A 66.2(2) . . ?
C5A Fe1 C9A 39.6(2) . . ?
C5A Fe1 P2 132.8(2) . . ?
C5A Fe1 P3A 102.0(2) . . ?
C6A Fe1 P5A 159.31(19) . . ?
C6A Fe1 P4A 139.3(2) . . ?
C6A Fe1 C7A 39.7(2) . . ?
C6A Fe1 C8A 66.1(2) . . ?
C6A Fe1 C9A 66.5(2) . . ?
C6A Fe1 P2 100.41(18) . . ?
C6A Fe1 P3A 105.1(2) . . ?
C8A Fe1 P5A 93.51(17) . . ?
C8A Fe1 P4A 125.0(2) . . ?
C8A Fe1 P2 130.8(2) . . ?
C8A Fe1 P3A 168.2(2) . . ?
C9A Fe1 P5A 100.4(2) . . ?
C9A Fe1 P4A 97.69(17) . . ?
C9A Fe1 C7A 66.3(2) . . ?
C9A Fe1 C8A 39.1(2) . . ?
C9A Fe1 P2 165.34(15) . . ?
C9A Fe1 P3A 131.1(2) . . ?
P2 Fe1 P3B 50.2(2) . . ?
P2 Fe1 P4B 86.67(17) . . ?
P2 Fe1 P5B 85.3(2) . . ?
P3A Fe1 P5A 95.61(16) . . ?
P3A Fe1 P4A 56.16(12) . . ?
P3A Fe1 P2 56.75(11) . . ?
C6B Fe1 P2 95.0(11) . . ?
C6B Fe1 C5B 41.1(6) . . ?
C6B Fe1 P3B 110.8(13) . . ?
C6B Fe1 P4B 152.5(13) . . ?
C6B Fe1 P5B 155.5(13) . . ?
C9B Fe1 P2 154.5(13) . . ?
C9B Fe1 C6B 70.5(14) . . ?
C9B Fe1 C5B 42.2(7) . . ?
C9B Fe1 C8B 43.7(7) . . ?
C9B Fe1 P3B 114.2(13) . . ?
C9B Fe1 P4B 96.9(11) . . ?
C9B Fe1 P5B 116.7(12) . . ?
C5B Fe1 P2 113.6(11) . . ?
C5B Fe1 P3B 94.1(10) . . ?
C5B Fe1 P4B 113.6(13) . . ?
C5B Fe1 P5B 157.1(13) . . ?
C7B Fe1 P2 111.9(13) . . ?
C7B Fe1 C6B 43.4(8) . . ?
C7B Fe1 C9B 72.3(14) . . ?
C7B Fe1 C5B 72.2(14) . . ?
C7B Fe1 C8B 45.0(8) . . ?
C7B Fe1 P3B 151.8(15) . . ?
C7B Fe1 P4B 157.1(15) . . ?
C7B Fe1 P5B 114.2(12) . . ?
C8B Fe1 P2 154.1(14) . . ?
C8B Fe1 C6B 74.8(14) . . ?
C8B Fe1 C5B 74.4(13) . . ?
C8B Fe1 P3B 155.6(14) . . ?
C8B Fe1 P4B 113.5(14) . . ?
C8B Fe1 P5B 94.4(11) . . ?
P4B Fe1 P3B 51.0(3) . . ?
P5B Fe1 P3B 88.2(3) . . ?
P5B Fe1 P4B 52.0(2) . . ?
C49B C50B H50B 119.9 . . ?
C49B C50B C51B 120(4) . . ?
C51B C50B H50B 119.9 . . ?
C50B C49B H49B 122.9 . . ?
C50B C49B C48B 114(5) . . ?
C48B C49B H49B 122.9 . . ?
C49B C48B H48B 114.9 . . ?
C47B C48B C49B 130(5) . . ?
C47B C48B H48B 114.9 . . ?
C48B C47B P12B 126(3) . . ?
C48B C47B C52B 110(4) . . ?
C52B C47B P12B 124(2) . . ?
C47B C52B H52B 117.7 . . ?
C51B C52B C47B 125(3) . . ?
C51B C52B H52B 117.7 . . ?
C50B C51B C52B 120(3) . . ?
C50B C51B H51B 120.0 . . ?
C52B C51B H51B 120.0 . . ?
C55B C56B H56B 122.6 . . ?
C55B C56B C57B 115(4) . . ?
C57B C56B H56B 122.6 . . ?
C56B C55B H55B 118.6 . . ?
C54B C55B C56B 123(4) . . ?
C54B C55B H55B 118.6 . . ?
C55B C54B H54B 119.3 . . ?
C55B C54B C53B 121(4) . . ?
C53B C54B H54B 119.3 . . ?
C54B C53B P12B 120(3) . . ?
C54B C53B C58B 116(3) . . ?
C58B C53B P12B 123(3) . . ?
C53B C58B H58B 119.3 . . ?
C53B C58B C57B 121(4) . . ?
C57B C58B H58B 119.3 . . ?
C56B C57B H57B 119.7 . . ?
C58B C57B C56B 121(4) . . ?
C58B C57B H57B 119.7 . . ?
C23B C22B H22B 119.5 . . ?
C21B C22B H22B 119.5 . . ?
C21B C22B C23B 121(3) . . ?
C22B C23B H23B 121.6 . . ?
C18B C23B C22B 117(4) . . ?
C18B C23B H23B 121.6 . . ?
C23B C18B P6B 115(2) . . ?
C23B C18B C19B 122(3) . . ?
C19B C18B P6B 123(2) . . ?
C18B C19B H19B 120.1 . . ?
C18B C19B C20B 120(3) . . ?
C20B C19B H19B 120.1 . . ?
C19B C20B H20B 120.6 . . ?
C21B C20B C19B 119(3) . . ?
C21B C20B H20B 120.6 . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B C22B 120(2) . . ?
C20B C21B H21B 120.0 . . ?
C25B C24B P6B 110(2) . . ?
C25B C24B C29B 118(3) . . ?
C29B C24B P6B 132(2) . . ?
C24B C25B H25B 122.3 . . ?
C26B C25B C24B 115(3) . . ?
C26B C25B H25B 122.3 . . ?
C25B C26B H26B 116.4 . . ?
C25B C26B C27B 127(3) . . ?
C27B C26B H26B 116.4 . . ?
C26B C27B H27B 121.3 . . ?
C28B C27B C26B 117(3) . . ?
C28B C27B H27B 121.3 . . ?
C27B C28B H28B 122.2 . . ?
C27B C28B C29B 116(4) . . ?
C29B C28B H28B 122.2 . . ?
C24B C29B C28B 127(4) . . ?
C24B C29B H29B 116.7 . . ?
C28B C29B H29B 116.7 . . ?
P2 P3B Fe1 60.5(3) . . ?
P2 P3B P4B 102.7(5) . . ?
P4B P3B Fe1 62.7(3) . . ?
P3B P4B Fe1 66.3(4) . . ?
P3B P4B P5B 107.5(5) . . ?
P5B P4B Fe1 63.8(3) . . ?
P4B P5B Fe1 64.2(3) . . ?
P1 P5B Fe1 84.0(3) . . ?
P1 P5B P4B 103.1(4) . . ?
C15A P1 P5A 101.0(2) . . ?
C15A P1 P2 103.03(19) . . ?
C1 P1 P5A 121.1(2) . . ?
C1 P1 C15A 108.5(3) . . ?
C1 P1 P2 121.47(18) . . ?
C1 P1 P5B 111.6(3) . . ?
P2 P1 P5A 98.71(11) . . ?
C15B P1 C1 97.4(9) . . ?
C15B P1 P2 119.9(8) . . ?
C15B P1 P5B 107.3(8) . . ?
P5B P1 P2 98.9(3) . . ?
P8B P9B Fe2 62.8(4) . . ?
P10B P9B Fe2 59.8(4) . . ?
P10B P9B P8B 106.1(6) . . ?
P7 P8B Fe2 86.2(4) . . ?
P9B P8B Fe2 59.7(4) . . ?
P9B P8B P7 98.3(4) . . ?
P9B P10B Fe2 61.4(4) . . ?
P9B P10B P11B 101.6(8) . . ?
P11B P10B Fe2 59.6(9) . . ?
Fe2 P11B P7 89.9(8) . . ?
Fe2 P11B P10B 60.5(6) . . ?
P10B P11B P7 101.7(8) . . ?

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
Fe2 C38A C34A C35A -58.7(4) . . . . ?
Fe2 C38A C34A C39A 125.0(6) . . . . ?
Fe2 C38A C37A C36A 58.3(4) . . . . ?
Fe2 C38A C37A C42A -123.4(6) . . . . ?
Fe2 C35A C34A C38A 59.0(4) . . . . ?
Fe2 C35A C34A C39A -124.7(6) . . . . ?
Fe2 C35A C36A C37A -61.4(4) . . . . ?
Fe2 C35A C36A C41A 127.1(6) . . . . ?
Fe2 C36A C37A C38A -59.5(4) . . . . ?
Fe2 C36A C37A C42A 122.2(6) . . . . ?
Fe2 C37B C38B C34B -62(3) . . . . ?
Fe2 C37B C38B C43B 113(3) . . . . ?
Fe2 C37B C36B C35B 68(3) . . . . ?
Fe2 C37B C36B C41B -128(4) . . . . ?
Fe2 C34B C38B C37B 65(3) . . . . ?
Fe2 C34B C38B C43B -109(4) . . . . ?
Fe2 C34B C35B C36B -58(3) . . . . ?
Fe2 C34B C35B C40B 119(4) . . . . ?
Fe2 C35B C36B C37B -66(3) . . . . ?
Fe2 C35B C36B C41B 130(4) . . . . ?
P7 C44A C45A C46A 177.3(5) . . . . ?
P8A P7 C30 C31 -49.5(4) . . . . ?
P8A P7 C30 C32 -169.2(3) . . . . ?
P8A P7 C30 C33 68.7(5) . . . . ?
P8A P7 C44A C45A 151.3(5) . . . . ?
P12A C47A C52A C51A -176.2(6) . . . . ?
P12A C53A C54A C55A -179.1(6) . . . . ?
P6A C18A C19A C20A 178.5(5) . . . . ?
C58A C53A C54A C55A -0.8(11) . . . . ?
C58A C57A C56A C55A -2.3(11) . . . . ?
C48A C49A C50A C51A -0.8(13) . . . . ?
C48A C47A C52A C51A -1.2(10) . . . . ?
C29A C28A C27A C26A -0.2(18) . . . . ?
C35A C36A C37A Fe2 61.5(4) . . . . ?
C35A C36A C37A C38A 2.0(7) . . . . ?
C35A C36A C37A C42A -176.3(6) . . . . ?
C49A C48A C47A P12A 174.3(5) . . . . ?
C49A C48A C47A C52A -0.1(10) . . . . ?
C49A C50A C51A C52A -0.5(12) . . . . ?
C34A C38A C37A Fe2 -59.8(4) . . . . ?
C34A C38A C37A C36A -1.5(6) . . . . ?
C34A C38A C37A C42A 176.8(6) . . . . ?
C34A C35A C36A Fe2 59.7(4) . . . . ?
C34A C35A C36A C37A -1.7(7) . . . . ?
C34A C35A C36A C41A -173.1(6) . . . . ?
C23A C18A C19A C20A 0.5(10) . . . . ?
C23A C22A C21A C20A -2.6(12) . . . . ?
C47A P12A C53A C58A 154.4(6) . . . . ?
C47A P12A C53A C54A -27.2(6) . . . . ?
C47A P12A C46A C45A 177.2(4) . . . . ?
C47A C48A C49A C50A 1.1(11) . . . . ?
C47A C52A C51A C50A 1.6(11) . . . . ?
C7A C8A C9A C5A -1.1(7) . . . . ?
C7A C8A C9A C14A 179.3(6) . . . . ?
C7A C8A C9A Fe1 58.6(4) . . . . ?
C36A C35A C34A Fe2 -58.3(4) . . . . ?
C36A C35A C34A C38A 0.8(6) . . . . ?
C36A C35A C34A C39A 177.0(5) . . . . ?
C30 P7 C44A C45A -83.1(6) . . . . ?
C30 P7 C44B C45B -77(3) . . . . ?
C53A P12A C47A C48A 101.5(6) . . . . ?
C53A P12A C47A C52A -83.9(5) . . . . ?
C53A P12A C46A C45A 72.3(5) . . . . ?
C53A C58A C57A C56A 0.5(12) . . . . ?
C53A C54A C55A C56A -1.0(12) . . . . ?
C28A C29A C24A P6A -177.7(9) . . . . ?
C28A C29A C24A C25A 0.4(12) . . . . ?
C28A C27A C26A C25A 0.1(13) . . . . ?
C15A C16A C17A P6A 64.2(6) . . . . ?
C6A C7A C8A C9A 1.9(6) . . . . ?
C6A C7A C8A C13A -177.0(6) . . . . ?
C6A C7A C8A Fe1 60.5(4) . . . . ?
C6A C5A C9A C8A -0.2(7) . . . . ?
C6A C5A C9A C14A 179.5(6) . . . . ?
C6A C5A C9A Fe1 -61.4(4) . . . . ?
C37A C38A C34A Fe2 59.1(4) . . . . ?
C37A C38A C34A C35A 0.5(6) . . . . ?
C37A C38A C34A C39A -175.8(5) . . . . ?
C8A C7A C6A C5A -2.0(6) . . . . ?
C8A C7A C6A C11A 176.5(6) . . . . ?
C8A C7A C6A Fe1 -61.6(4) . . . . ?
C9A C5A C6A C7A 1.3(7) . . . . ?
C9A C5A C6A C11A -177.1(6) . . . . ?
C9A C5A C6A Fe1 61.7(4) . . . . ?
C44A P7 C30 C31 -165.9(4) . . . . ?
C44A P7 C30 C32 74.4(5) . . . . ?
C44A P7 C30 C33 -47.7(5) . . . . ?
C44A C45A C46A P12A 179.7(5) . . . . ?
C26A C25A C24A P6A 177.5(5) . . . . ?
C26A C25A C24A C29A -0.5(9) . . . . ?
C24A P6A C18A C23A -109.9(7) . . . . ?
C24A P6A C18A C19A 72.3(5) . . . . ?
C24A P6A C17A C16A -170.5(4) . . . . ?
C24A C29A C28A C27A 0.0(18) . . . . ?
C24A C25A C26A C27A 0.3(10) . . . . ?
C57A C58A C53A P12A 179.5(6) . . . . ?
C57A C58A C53A C54A 1.0(11) . . . . ?
C57A C56A C55A C54A 2.5(12) . . . . ?
C18A P6A C24A C29A -135.7(5) . . . . ?
C18A P6A C24A C25A 46.2(6) . . . . ?
C18A P6A C17A C16A 86.1(5) . . . . ?
C18A C23A C22A C21A 3.5(15) . . . . ?
C18A C19A C20A C21A 0.4(9) . . . . ?
C4 C1 P1 P5A 178.9(4) . . . . ?
C4 C1 P1 C15A -65.2(5) . . . . ?
C4 C1 P1 P2 53.7(5) . . . . ?
C4 C1 P1 C15B -78.4(8) . . . . ?
C4 C1 P1 P5B 169.6(4) . . . . ?
C43A C38A C34A Fe2 -124.4(6) . . . . ?
C43A C38A C34A C35A 176.9(5) . . . . ?
C43A C38A C34A C39A 0.6(9) . . . . ?
C43A C38A C37A Fe2 123.7(6) . . . . ?
C43A C38A C37A C36A -177.9(5) . . . . ?
C43A C38A C37A C42A 0.3(9) . . . . ?
C16A C15A P1 P5A -148.6(4) . . . . ?
C16A C15A P1 C1 83.2(5) . . . . ?
C16A C15A P1 P2 -46.8(4) . . . . ?
C19A C20A C21A C22A 0.6(10) . . . . ?
C46A P12A C47A C48A -0.7(6) . . . . ?
C46A P12A C47A C52A 173.9(5) . . . . ?
C46A P12A C53A C58A -100.6(6) . . . . ?
C46A P12A C53A C54A 77.8(5) . . . . ?
C40A C35A C34A Fe2 124.8(6) . . . . ?
C40A C35A C34A C38A -176.2(6) . . . . ?
C40A C35A C34A C39A 0.1(9) . . . . ?
C40A C35A C36A Fe2 -123.5(7) . . . . ?
C40A C35A C36A C37A 175.1(6) . . . . ?
C40A C35A C36A C41A 3.6(10) . . . . ?
C2 C1 P1 P5A 59.8(4) . . . . ?
C2 C1 P1 C15A 175.7(4) . . . . ?
C2 C1 P1 P2 -65.4(4) . . . . ?
C2 C1 P1 C15B 162.6(8) . . . . ?
C2 C1 P1 P5B 50.5(5) . . . . ?
C17A P6A C24A C29A 118.6(5) . . . . ?
C17A P6A C24A C25A -59.4(6) . . . . ?
C17A P6A C18A C23A -7.8(8) . . . . ?
C17A P6A C18A C19A 174.4(5) . . . . ?
C22A C23A C18A P6A 179.8(8) . . . . ?
C22A C23A C18A C19A -2.4(14) . . . . ?
C12A C7A C6A C5A -174.8(5) . . . . ?
C12A C7A C6A C11A 3.7(9) . . . . ?
C12A C7A C6A Fe1 125.6(6) . . . . ?
C12A C7A C8A C9A 174.9(5) . . . . ?
C12A C7A C8A C13A -4.0(9) . . . . ?
C12A C7A C8A Fe1 -126.5(6) . . . . ?
C10A C5A C6A C7A 178.5(6) . . . . ?
C10A C5A C6A C11A 0.0(10) . . . . ?
C10A C5A C6A Fe1 -121.2(6) . . . . ?
C10A C5A C9A C8A -177.3(6) . . . . ?
C10A C5A C9A C14A 2.4(10) . . . . ?
C10A C5A C9A Fe1 121.5(6) . . . . ?
C3 C1 P1 P5A -59.8(5) . . . . ?
C3 C1 P1 C15A 56.1(5) . . . . ?
C3 C1 P1 P2 175.0(3) . . . . ?
C3 C1 P1 C15B 43.0(8) . . . . ?
C3 C1 P1 P5B -69.1(5) . . . . ?
C13A C8A C9A C5A 177.8(6) . . . . ?
C13A C8A C9A C14A -1.8(10) . . . . ?
C13A C8A C9A Fe1 -122.5(6) . . . . ?
P6B C17B C16B C15B -174.9(14) . . . . ?
P6B C18B C19B C20B -177(2) . . . . ?
P6B C24B C25B C26B 175(2) . . . . ?
P6B C24B C29B C28B -176(4) . . . . ?
P12B C47B C52B C51B -179(3) . . . . ?
P12B C53B C58B C57B 179(3) . . . . ?
C6B C7B C8B C9B 9(4) . . . . ?
C6B C7B C8B C13B -168(4) . . . . ?
C6B C7B C8B Fe1 67(3) . . . . ?
C6B C7B Fe1 P2 73(2) . . . . ?
C6B C7B Fe1 C9B -80(2) . . . . ?
C6B C7B Fe1 C5B -35.7(17) . . . . ?
C6B C7B Fe1 C8B -121(3) . . . . ?
C6B C7B Fe1 P3B 28(4) . . . . ?
C6B C7B Fe1 P4B -144(3) . . . . ?
C6B C7B Fe1 P5B 168.0(19) . . . . ?
C5B C6B C7B C8B -9(5) . . . . ?
C5B C6B C7B C12B -168(3) . . . . ?
C5B C6B C7B Fe1 55(3) . . . . ?
C5B C9B C8B C7B -6(4) . . . . ?
C5B C9B C8B C13B 172(4) . . . . ?
C5B C9B C8B Fe1 -60(3) . . . . ?
C5B C9B Fe1 P2 -21(4) . . . . ?
C5B C9B Fe1 C6B 36.9(18) . . . . ?
C5B C9B Fe1 C7B 83(2) . . . . ?
C5B C9B Fe1 C8B 125(3) . . . . ?
C5B C9B Fe1 P3B -68(2) . . . . ?
C5B C9B Fe1 P4B -118(2) . . . . ?
C5B C9B Fe1 P5B -169(2) . . . . ?
C7B C6B C5B C9B 5(4) . . . . ?
C7B C6B C5B C10B -177(3) . . . . ?
C7B C6B C5B Fe1 -48(2) . . . . ?
C8B C9B C5B C6B 1(4) . . . . ?
C8B C9B C5B C10B -177(4) . . . . ?
C8B C9B C5B Fe1 57(3) . . . . ?
C8B C9B Fe1 P2 -146(3) . . . . ?
C8B C9B Fe1 C6B -88(2) . . . . ?
C8B C9B Fe1 C5B -125(3) . . . . ?
C8B C9B Fe1 C7B -42.3(17) . . . . ?
C8B C9B Fe1 P3B 167(2) . . . . ?
C8B C9B Fe1 P4B 117(2) . . . . ?
C8B C9B Fe1 P5B 66(2) . . . . ?
C8B C7B Fe1 P2 -165.6(17) . . . . ?
C8B C7B Fe1 C6B 121(3) . . . . ?
C8B C7B Fe1 C9B 41.2(16) . . . . ?
C8B C7B Fe1 C5B 85.5(19) . . . . ?
C8B C7B Fe1 P3B 150(2) . . . . ?
C8B C7B Fe1 P4B -23(4) . . . . ?
C8B C7B Fe1 P5B -71(2) . . . . ?
C11B C6B C5B C9B 178(4) . . . . ?
C11B C6B C5B C10B -4(6) . . . . ?
C11B C6B C5B Fe1 125(4) . . . . ?
C11B C6B C7B C8B 177(3) . . . . ?
C11B C6B C7B C12B 18(6) . . . . ?
C11B C6B C7B Fe1 -118(4) . . . . ?
C14B C9B C5B C6B 174(3) . . . . ?
C14B C9B C5B C10B -4(6) . . . . ?
C14B C9B C5B Fe1 -130(3) . . . . ?
C14B C9B C8B C7B -178(3) . . . . ?
C14B C9B C8B C13B 0(6) . . . . ?
C14B C9B C8B Fe1 128(3) . . . . ?
C14B C9B Fe1 P2 94(4) . . . . ?
C14B C9B Fe1 C6B 152(5) . . . . ?
C14B C9B Fe1 C5B 115(5) . . . . ?
C14B C9B Fe1 C7B -162(5) . . . . ?
C14B C9B Fe1 C8B -120(5) . . . . ?
C14B C9B Fe1 P3B 47(4) . . . . ?
C14B C9B Fe1 P4B -3(4) . . . . ?
C14B C9B Fe1 P5B -54(4) . . . . ?
C12B C7B C8B C9B 170(3) . . . . ?
C12B C7B C8B C13B -8(6) . . . . ?
C12B C7B C8B Fe1 -132(3) . . . . ?
C12B C7B Fe1 P2 -53(5) . . . . ?
C12B C7B Fe1 C6B -127(6) . . . . ?
C12B C7B Fe1 C9B 153(5) . . . . ?
C12B C7B Fe1 C5B -162(5) . . . . ?
C12B C7B Fe1 C8B 112(5) . . . . ?
C12B C7B Fe1 P3B -98(4) . . . . ?
C12B C7B Fe1 P4B 89(5) . . . . ?
C12B C7B Fe1 P5B 41(5) . . . . ?
C41A C36A C37A Fe2 -127.1(6) . . . . ?
C41A C36A C37A C38A 173.4(6) . . . . ?
C41A C36A C37A C42A -4.8(10) . . . . ?
P11A P7 C30 C31 72.8(4) . . . . ?
P11A P7 C30 C32 -46.9(5) . . . . ?
P11A P7 C30 C33 -169.0(4) . . . . ?
P11A P7 C44A C45A 46.0(6) . . . . ?
C17B P6B C18B C23B 110(3) . . . . ?
C17B P6B C18B C19B -74(3) . . . . ?
C17B P6B C24B C25B -172(2) . . . . ?
C17B P6B C24B C29B 5(3) . . . . ?
C17B C16B C15B P1 -175.8(15) . . . . ?
C16B C15B P1 C1 86.0(17) . . . . ?
C16B C15B P1 P2 -47(2) . . . . ?
C16B C15B P1 P5B -158.6(15) . . . . ?
C46B P12B C47B C48B -119(3) . . . . ?
C46B P12B C47B C52B 59(3) . . . . ?
C46B P12B C53B C54B -179(3) . . . . ?
C46B P12B C53B C58B -8(4) . . . . ?
C46B C45B C44B P7 162(3) . . . . ?
C44B P7 C30 C31 179.2(15) . . . . ?
C44B P7 C30 C32 59.5(16) . . . . ?
C44B P7 C30 C33 -62.6(16) . . . . ?
C44B C45B C46B P12B -61(4) . . . . ?
C34B C35B C36B Fe2 56(3) . . . . ?
C34B C35B C36B C37B -10(5) . . . . ?
C34B C35B C36B C41B -174(3) . . . . ?
C38B C37B C36B Fe2 -62(3) . . . . ?
C38B C37B C36B C35B 6(5) . . . . ?
C38B C37B C36B C41B 170(3) . . . . ?
C38B C34B C35B Fe2 67(3) . . . . ?
C38B C34B C35B C36B 9(5) . . . . ?
C38B C34B C35B C40B -174(4) . . . . ?
C35B C34B C38B Fe2 -71(3) . . . . ?
C35B C34B C38B C37B -6(5) . . . . ?
C35B C34B C38B C43B 180(4) . . . . ?
C36B C37B C38B Fe2 62(3) . . . . ?
C36B C37B C38B C34B 0(5) . . . . ?
C36B C37B C38B C43B 175(3) . . . . ?
C42B C37B C38B Fe2 -111(4) . . . . ?
C42B C37B C38B C34B -174(4) . . . . ?
C42B C37B C38B C43B 1(6) . . . . ?
C42B C37B C36B Fe2 112(4) . . . . ?
C42B C37B C36B C35B -180(4) . . . . ?
C42B C37B C36B C41B -16(6) . . . . ?
C39B C34B C38B Fe2 120(4) . . . . ?
C39B C34B C38B C37B -175(4) . . . . ?
C39B C34B C38B C43B 11(7) . . . . ?
C39B C34B C35B Fe2 -126(4) . . . . ?
C39B C34B C35B C36B 177(4) . . . . ?
C39B C34B C35B C40B -6(7) . . . . ?
C40B C35B C36B Fe2 -121(4) . . . . ?
C40B C35B C36B C37B 173(4) . . . . ?
C40B C35B C36B C41B 9(6) . . . . ?
Fe1 C7A C6A C5A 59.7(4) . . . . ?
Fe1 C7A C6A C11A -121.8(6) . . . . ?
Fe1 C7A C8A C9A -58.7(4) . . . . ?
Fe1 C7A C8A C13A 122.5(6) . . . . ?
Fe1 C5A C6A C7A -60.4(4) . . . . ?
Fe1 C5A C6A C11A 121.2(6) . . . . ?
Fe1 C5A C9A C8A 61.2(4) . . . . ?
Fe1 C5A C9A C14A -119.2(6) . . . . ?
Fe1 C8A C9A C5A -59.7(4) . . . . ?
Fe1 C8A C9A C14A 120.7(7) . . . . ?
Fe1 C6B C5B C9B 53(2) . . . . ?
Fe1 C6B C5B C10B -129(4) . . . . ?
Fe1 C6B C7B C8B -64(3) . . . . ?
Fe1 C6B C7B C12B 137(4) . . . . ?
Fe1 C9B C5B C6B -56(3) . . . . ?
Fe1 C9B C5B C10B 126(4) . . . . ?
Fe1 C9B C8B C7B 54(2) . . . . ?
Fe1 C9B C8B C13B -128(4) . . . . ?
Fe1 C7B C8B C9B -58(2) . . . . ?
Fe1 C7B C8B C13B 125(5) . . . . ?
C50B C49B C48B C47B -11(7) . . . . ?
C49B C50B C51B C52B -1(7) . . . . ?
C49B C48B C47B P12B -174(4) . . . . ?
C49B C48B C47B C52B 7(6) . . . . ?
C48B C47B C52B C51B 0(5) . . . . ?
C47B P12B C46B C45B -179(3) . . . . ?
C47B P12B C53B C54B -75(3) . . . . ?
C47B P12B C53B C58B 96(4) . . . . ?
C47B C52B C51B C50B -2(6) . . . . ?
C51B C50B C49B C48B 7(7) . . . . ?
C56B C55B C54B C53B 17(8) . . . . ?
C55B C56B C57B C58B 4(6) . . . . ?
C55B C54B C53B P12B 169(4) . . . . ?
C55B C54B C53B C58B -3(6) . . . . ?
C54B C53B C58B C57B -10(7) . . . . ?
C53B P12B C46B C45B -74(3) . . . . ?
C53B P12B C47B C48B 136(3) . . . . ?
C53B P12B C47B C52B -46(3) . . . . ?
C53B C58B C57B C56B 9(7) . . . . ?
C57B C56B C55B C54B -17(7) . . . . ?
C22B C23B C18B P6B -178(4) . . . . ?
C22B C23B C18B C19B 6(7) . . . . ?
C23B C22B C21B C20B 14(6) . . . . ?
C23B C18B C19B C20B -2(5) . . . . ?
C18B P6B C17B C16B -78.9(16) . . . . ?
C18B P6B C24B C25B 86(2) . . . . ?
C18B P6B C24B C29B -97(3) . . . . ?
C18B C19B C20B C21B 3(5) . . . . ?
C19B C20B C21B C22B -9(5) . . . . ?
C21B C22B C23B C18B -12(7) . . . . ?
C24B P6B C17B C16B 176.4(16) . . . . ?
C24B P6B C18B C23B -147(3) . . . . ?
C24B P6B C18B C19B 29(3) . . . . ?
C24B C25B C26B C27B 1(5) . . . . ?
C25B C24B C29B C28B 1(6) . . . . ?
C25B C26B C27B C28B 3(6) . . . . ?
C26B C27B C28B C29B -4(7) . . . . ?
C27B C28B C29B C24B 2(8) . . . . ?
C29B C24B C25B C26B -2(4) . . . . ?
P1 C15A C16A C17A -165.7(4) . . . . ?
P8B P7 C30 C31 -59.9(5) . . . . ?
P8B P7 C30 C32 -179.6(5) . . . . ?
P8B P7 C30 C33 58.3(6) . . . . ?
P8B P7 C44B C45B 144(3) . . . . ?
P11B P7 C30 C31 65.2(7) . . . . ?
P11B P7 C30 C32 -54.4(7) . . . . ?
P11B P7 C30 C33 -176.6(6) . . . . ?
P11B P7 C44B C45B 52(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
;
####################################################################### 
# 
# 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_mp_abs_gaus_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2247955'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-03-11 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_audit_creation_date             2020-02-19
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6020)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H27 Fe N2 P5'
_chemical_formula_sum            'C18 H27 Fe N2 P5'
_chemical_formula_weight         482.11
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H15FeP5C8H12N2
_chemical_oxdiff_usercomment     'brown block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.6279(3)
_cell_length_b                   13.0636(3)
_cell_length_c                   13.8564(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.793(2)
_cell_angle_gamma                90
_cell_volume                     2219.92(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10527
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      31.8230
_cell_measurement_theta_min      3.7820
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.046
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 5 -17 0.1138
12 7 -16 0.1286
17 2 1 0.1187
-13 -6 15 0.1590
-17 -2 1 0.1483
-2 15 -11 0.0997
12 3 -17 0.1236
14 -9 -11 0.1178
2 -15 10 0.1090
-14 11 8 0.1117
-3 15 11 0.0685
6 -11 -15 0.1060
1 -17 -7 0.1033
-12 -9 -7 0.1434
8 6 13 0.1218
17 -4 -1 0.1018
-1 -12 15 0.0905
1 -18 1 0.0999
8 -12 -13 0.0946

_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.179
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.0229 5.3413 -17.0757 0.3696 -0.5413 0.7552
11.8558 6.5038 -15.5829 -0.1162 0.1633 0.9797
17.0092 1.5946 0.9077 -0.5425 0.7866 0.2948
-12.5785 -6.3927 15.0064 0.1480 -0.2095 -0.9665
-17.3452 -2.2435 0.9310 0.5233 -0.7581 -0.3893
-1.5728 14.6893 -10.9303 0.6998 -0.0196 0.7140
11.6677 2.8340 -17.0870 -0.2614 0.0044 0.9652
14.4332 -8.5216 -10.5763 -0.8537 0.0206 0.5203
2.1858 -14.9029 10.3508 -0.7295 0.0202 -0.6836
-13.9487 10.5660 8.1749 0.9278 -0.0228 -0.3723
-3.0000 15.0001 10.9999 0.7178 0.6516 -0.2069
6.0000 -11.0001 -14.9999 -0.6477 -0.5470 0.5040
1.0000 -17.0001 -6.9999 -0.7393 -0.6590 -0.0327
-12.0000 -9.0001 -6.9999 0.0634 -0.9823 -0.1031
8.0000 6.0001 12.9999 -0.0598 0.9294 -0.2740
17.0000 -4.0000 -1.0001 -0.7746 0.5686 0.2618
-1.0000 -12.0000 14.9999 -0.5028 0.1202 -0.8734
1.0000 -18.0000 1.0000 -0.7983 -0.4231 -0.3816
8.0000 -12.0001 -12.9999 -0.7656 -0.4250 0.4372

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20964
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.430
_diffrn_reflns_theta_min         3.322
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2548
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00  71.00   0.50   25.00    --  -18.24   0.00-120.00  358
  2  ω     57.00 110.00   0.50   25.00    --   19.96 178.00  30.00  106
  3  ω     57.00 110.00   0.50   25.00    --   19.96 178.00 -60.00  106
  4  ω    -94.00 -48.00   0.50   25.00    --  -18.24 -38.00 150.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0357451000
_diffrn_orient_matrix_UB_12      0.0422497000
_diffrn_orient_matrix_UB_13      -0.0021031000
_diffrn_orient_matrix_UB_21      0.0418950000
_diffrn_orient_matrix_UB_22      0.0276642000
_diffrn_orient_matrix_UB_23      0.0329393000
_diffrn_orient_matrix_UB_31      0.0176610000
_diffrn_orient_matrix_UB_32      0.0198967000
_diffrn_orient_matrix_UB_33      -0.0411292000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6242
_reflns_number_total             7231
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         7231
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.038
_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)+(0.0355P)²+0.4950P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0729
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P2-P1 \\sim P2-P006 \\sim P005-P003 \\sim P003-P002
 with sigma of 0.02
3. Others
 Fixed Sof: P003(0.97) P005(0.97) P1(0.03) P2(0.03)
4.a Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B), C00G(H00C,H00D), C00H(H00E,H00F), C00I(H00G,H00H), C00J(H00I,
 H00J), C00O(H00T,H00U)
4.b Idealised Me refined as rotating group:
 C00K(H00K,H00L,H00M), C00L(H00N,H00O,H00P), C00N(H00Q,H00R,H00S), C00P(H00V,
 H00W,H00X), C00Q(H00Y,H,HA)
;
_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 0.33561(2) 0.49560(2) 0.72651(2) 0.01398(5) Uani 1 1 d . . . . .
P002 P 0.16199(3) 0.48198(3) 0.62380(2) 0.01815(7) Uani 1 1 d D . . . .
P003 P 0.22208(3) 0.57217(2) 0.51867(2) 0.01531(7) Uani 0.97 1 d D . P A 1
P004 P 0.26701(3) 0.35111(3) 0.63346(2) 0.02113(8) Uani 1 1 d . . . . .
P005 P 0.39166(3) 0.57360(3) 0.59480(3) 0.01805(7) Uani 0.97 1 d D . P A 1
P006 P 0.42004(3) 0.41231(3) 0.61516(3) 0.02209(8) Uani 1 1 d D . . . .
C007 C 0.45258(10) 0.56421(10) 0.83744(9) 0.0186(2) Uani 1 1 d . . . . .
N008 N 0.01526(11) 0.78464(11) 0.71644(10) 0.0331(3) Uani 1 1 d . . . A 1
C009 C 0.34797(10) 0.61049(10) 0.83122(9) 0.0182(2) Uani 1 1 d . . . . .
C00A C 0.44548(11) 0.45809(10) 0.86155(9) 0.0195(2) Uani 1 1 d . . . . .
C00B C 0.33654(11) 0.43862(10) 0.86979(9) 0.0201(2) Uani 1 1 d . . . . .
C00C C 0.27654(11) 0.53211(10) 0.85168(9) 0.0189(2) Uani 1 1 d . . . . .
N00D N 0.18537(12) 0.53425(13) 0.12010(10) 0.0401(3) Uani 1 1 d . . . A 1
C00E C 0.17601(12) 0.53921(10) 0.38663(9) 0.0210(3) Uani 1 1 d . . . A 1
H00A H 0.095306 0.537624 0.368311 0.025 Uiso 1 1 calc R U . A 1
H00B H 0.199910 0.593504 0.346688 0.025 Uiso 1 1 calc R U . A 1
C00F C 0.00522(11) 0.79316(11) 0.63268(11) 0.0236(3) Uani 1 1 d . . . A 1
C00G C 0.16949(11) 0.70175(10) 0.52880(10) 0.0199(2) Uani 1 1 d . . . A 1
H00C H 0.186562 0.722332 0.599588 0.024 Uiso 1 1 calc R U . A 1
H00D H 0.206546 0.750266 0.492843 0.024 Uiso 1 1 calc R U . A 1
C00H C 0.04622(11) 0.70835(11) 0.48612(10) 0.0232(3) Uani 1 1 d . . . A 1
H00E H 0.011878 0.644827 0.503035 0.028 Uiso 1 1 calc R U . A 1
H00F H 0.031556 0.712585 0.412788 0.028 Uiso 1 1 calc R U . A 1
C00I C -0.00661(11) 0.80055(11) 0.52477(10) 0.0224(3) Uani 1 1 d . . . A 1
H00G H 0.028209 0.864393 0.509275 0.027 Uiso 1 1 calc R U . A 1
H00H H -0.084980 0.803469 0.490837 0.027 Uiso 1 1 calc R U . A 1
C00J C 0.21891(13) 0.43650(11) 0.36019(10) 0.0263(3) Uani 1 1 d . . . A 1
H00I H 0.206662 0.384082 0.407973 0.032 Uiso 1 1 calc R U . A 1
H00J H 0.298488 0.441904 0.366610 0.032 Uiso 1 1 calc R U . A 1
C00K C 0.32239(11) 0.72207(10) 0.81685(10) 0.0240(3) Uani 1 1 d . . . . .
H00K H 0.358722 0.749986 0.767513 0.036 Uiso 1 1 calc R U . . .
H00L H 0.348316 0.758089 0.880125 0.036 Uiso 1 1 calc R U . . .
H00M H 0.243389 0.731222 0.793506 0.036 Uiso 1 1 calc R U . . .
C00L C 0.53825(12) 0.38347(11) 0.88268(11) 0.0279(3) Uani 1 1 d . . . . .
H00N H 0.510345 0.314288 0.864873 0.042 Uiso 1 1 calc R U . . .
H00O H 0.574486 0.385668 0.953559 0.042 Uiso 1 1 calc R U . . .
H00P H 0.590602 0.401643 0.843445 0.042 Uiso 1 1 calc R U . . .
C00M C 0.17530(12) 0.47553(12) 0.17864(10) 0.0256(3) Uani 1 1 d . . . A 1
C00N C 0.55332(11) 0.61925(12) 0.82666(12) 0.0282(3) Uani 1 1 d . . . . .
H00Q H 0.599557 0.572192 0.799833 0.042 Uiso 1 1 calc R U . . .
H00R H 0.593536 0.644204 0.891806 0.042 Uiso 1 1 calc R U . . .
H00S H 0.532722 0.677322 0.781294 0.042 Uiso 1 1 calc R U . . .
C00O C 0.16362(13) 0.40176(11) 0.25419(10) 0.0287(3) Uani 1 1 d . . . A 1
H00T H 0.195648 0.335669 0.240679 0.034 Uiso 1 1 calc R U . A 1
H00U H 0.085070 0.390378 0.249633 0.034 Uiso 1 1 calc R U . A 1
C00P C 0.16079(11) 0.54610(13) 0.85930(10) 0.0267(3) Uani 1 1 d . . . . .
H00V H 0.131188 0.609186 0.824981 0.040 Uiso 1 1 calc R U . . .
H00W H 0.158742 0.550608 0.929427 0.040 Uiso 1 1 calc R U . . .
H00X H 0.116904 0.487619 0.828461 0.040 Uiso 1 1 calc R U . . .
C00Q C 0.29240(13) 0.33875(12) 0.89667(10) 0.0301(3) Uani 1 1 d . . . . .
H00Y H 0.219874 0.326936 0.853381 0.045 Uiso 1 1 calc R U . . .
H H 0.287134 0.341034 0.966069 0.045 Uiso 1 1 calc R U . . .
HA H 0.341339 0.283050 0.888131 0.045 Uiso 1 1 calc R U . . .
P1 P 0.2628(10) 0.5849(10) 0.5909(8) 0.025(2) Uani 0.03 1 d D . P A 2
P2 P 0.3802(10) 0.5401(10) 0.5095(9) 0.032(3) Uani 0.03 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe01 P002 2.3186(4) . ?
Fe01 P004 2.3331(4) . ?
Fe01 P005 2.3423(4) . ?
Fe01 P006 2.3421(4) . ?
Fe01 C007 2.0653(12) . ?
Fe01 C009 2.0674(12) . ?
Fe01 C00A 2.1043(12) . ?
Fe01 C00B 2.1176(12) . ?
Fe01 C00C 2.0997(12) . ?
Fe01 P1 2.216(12) . ?
P002 P003 2.1478(5) . ?
P002 P004 2.1482(5) . ?
P002 P1 1.978(13) . ?
P003 P005 2.1498(5) . ?
P003 C00E 1.8341(13) . ?
P003 C00G 1.8360(13) . ?
P004 P006 2.1614(5) . ?
P005 P006 2.1446(5) . ?
P006 P2 2.199(12) . ?
C007 C009 1.4365(18) . ?
C007 C00A 1.4337(19) . ?
C007 C00N 1.4995(18) . ?
N008 C00F 1.1425(19) . ?
C009 C00C 1.4367(18) . ?
C009 C00K 1.4960(19) . ?
C00A C00B 1.4301(19) . ?
C00A C00L 1.4983(19) . ?
C00B C00C 1.4276(19) . ?
C00B C00Q 1.5003(19) . ?
C00C C00P 1.5015(19) . ?
N00D C00M 1.145(2) . ?
C00E H00A 0.9900 . ?
C00E H00B 0.9900 . ?
C00E C00J 1.5240(19) . ?
C00F C00I 1.4700(19) . ?
C00G H00C 0.9900 . ?
C00G H00D 0.9900 . ?
C00G C00H 1.5301(18) . ?
C00H H00E 0.9900 . ?
C00H H00F 0.9900 . ?
C00H C00I 1.5339(19) . ?
C00I H00G 0.9900 . ?
C00I H00H 0.9900 . ?
C00J H00I 0.9900 . ?
C00J H00J 0.9900 . ?
C00J C00O 1.5369(19) . ?
C00K H00K 0.9800 . ?
C00K H00L 0.9800 . ?
C00K H00M 0.9800 . ?
C00L H00N 0.9800 . ?
C00L H00O 0.9800 . ?
C00L H00P 0.9800 . ?
C00M C00O 1.456(2) . ?
C00N H00Q 0.9800 . ?
C00N H00R 0.9800 . ?
C00N H00S 0.9800 . ?
C00O H00T 0.9900 . ?
C00O H00U 0.9900 . ?
C00P H00V 0.9800 . ?
C00P H00W 0.9800 . ?
C00P H00X 0.9800 . ?
C00Q H00Y 0.9800 . ?
C00Q H 0.9800 . ?
C00Q HA 0.9800 . ?
P1 P2 2.148(13) . ?

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
P002 Fe01 P004 55.009(13) . . ?
P002 Fe01 P005 88.412(13) . . ?
P002 Fe01 P006 94.150(14) . . ?
P004 Fe01 P005 93.596(13) . . ?
P004 Fe01 P006 55.072(14) . . ?
P006 Fe01 P005 54.494(13) . . ?
C007 Fe01 P002 153.38(4) . . ?
C007 Fe01 P004 150.21(4) . . ?
C007 Fe01 P005 95.49(4) . . ?
C007 Fe01 P006 109.56(4) . . ?
C007 Fe01 C009 40.68(5) . . ?
C007 Fe01 C00A 40.21(5) . . ?
C007 Fe01 C00B 67.15(5) . . ?
C007 Fe01 C00C 67.57(5) . . ?
C007 Fe01 P1 118.7(4) . . ?
C009 Fe01 P002 112.87(4) . . ?
C009 Fe01 P004 158.62(4) . . ?
C009 Fe01 P005 104.16(4) . . ?
C009 Fe01 P006 146.04(4) . . ?
C009 Fe01 C00A 67.76(5) . . ?
C009 Fe01 C00B 67.33(5) . . ?
C009 Fe01 C00C 40.33(5) . . ?
C009 Fe01 P1 99.2(3) . . ?
C00A Fe01 P002 148.70(4) . . ?
C00A Fe01 P004 112.47(4) . . ?
C00A Fe01 P005 122.44(4) . . ?
C00A Fe01 P006 99.81(4) . . ?
C00A Fe01 C00B 39.60(5) . . ?
C00A Fe01 P1 158.2(4) . . ?
C00B Fe01 P002 109.98(4) . . ?
C00B Fe01 P004 98.75(4) . . ?
C00B Fe01 P005 161.48(4) . . ?
C00B Fe01 P006 123.55(4) . . ?
C00B Fe01 P1 152.7(3) . . ?
C00C Fe01 P002 93.11(4) . . ?
C00C Fe01 P004 118.82(4) . . ?
C00C Fe01 P005 141.04(4) . . ?
C00C Fe01 P006 163.11(4) . . ?
C00C Fe01 C00A 66.87(5) . . ?
C00C Fe01 C00B 39.57(5) . . ?
C00C Fe01 P1 115.1(3) . . ?
P1 Fe01 P002 51.7(3) . . ?
P1 Fe01 P004 86.2(3) . . ?
P1 Fe01 P006 81.3(3) . . ?
P003 P002 Fe01 86.500(15) . . ?
P003 P002 P004 99.561(19) . . ?
P004 P002 Fe01 62.839(14) . . ?
P1 P002 Fe01 61.5(3) . . ?
P1 P002 P004 97.7(3) . . ?
P002 P003 P005 98.259(18) . . ?
C00E P003 P002 117.94(5) . . ?
C00E P003 P005 122.24(5) . . ?
C00E P003 C00G 104.96(6) . . ?
C00G P003 P002 105.14(4) . . ?
C00G P003 P005 106.90(4) . . ?
P002 P004 Fe01 62.153(13) . . ?
P002 P004 P006 104.727(19) . . ?
P006 P004 Fe01 62.677(14) . . ?
P003 P005 Fe01 85.862(15) . . ?
P006 P005 Fe01 62.750(13) . . ?
P006 P005 P003 99.885(19) . . ?
P004 P006 Fe01 62.250(14) . . ?
P004 P006 P2 106.9(3) . . ?
P005 P006 Fe01 62.756(13) . . ?
P005 P006 P004 104.643(19) . . ?
P2 P006 Fe01 91.1(3) . . ?
C009 C007 Fe01 69.74(7) . . ?
C009 C007 C00N 125.60(12) . . ?
C00A C007 Fe01 71.36(7) . . ?
C00A C007 C009 108.26(11) . . ?
C00A C007 C00N 126.05(12) . . ?
C00N C007 Fe01 127.39(9) . . ?
C007 C009 Fe01 69.58(7) . . ?
C007 C009 C00C 107.45(11) . . ?
C007 C009 C00K 125.76(12) . . ?
C00C C009 Fe01 71.05(7) . . ?
C00C C009 C00K 126.50(12) . . ?
C00K C009 Fe01 129.51(9) . . ?
C007 C00A Fe01 68.43(7) . . ?
C007 C00A C00L 125.82(12) . . ?
C00B C00A Fe01 70.70(7) . . ?
C00B C00A C007 107.77(11) . . ?
C00B C00A C00L 126.22(12) . . ?
C00L C00A Fe01 130.12(9) . . ?
C00A C00B Fe01 69.70(7) . . ?
C00A C00B C00Q 126.58(13) . . ?
C00C C00B Fe01 69.54(7) . . ?
C00C C00B C00A 108.31(11) . . ?
C00C C00B C00Q 125.07(13) . . ?
C00Q C00B Fe01 128.25(9) . . ?
C009 C00C Fe01 68.63(7) . . ?
C009 C00C C00P 126.49(13) . . ?
C00B C00C Fe01 70.89(7) . . ?
C00B C00C C009 108.21(11) . . ?
C00B C00C C00P 125.20(12) . . ?
C00P C00C Fe01 128.99(9) . . ?
P003 C00E H00A 108.8 . . ?
P003 C00E H00B 108.8 . . ?
H00A C00E H00B 107.7 . . ?
C00J C00E P003 113.58(9) . . ?
C00J C00E H00A 108.8 . . ?
C00J C00E H00B 108.8 . . ?
N008 C00F C00I 178.10(15) . . ?
P003 C00G H00C 109.2 . . ?
P003 C00G H00D 109.2 . . ?
H00C C00G H00D 107.9 . . ?
C00H C00G P003 112.06(9) . . ?
C00H C00G H00C 109.2 . . ?
C00H C00G H00D 109.2 . . ?
C00G C00H H00E 108.9 . . ?
C00G C00H H00F 108.9 . . ?
C00G C00H C00I 113.35(11) . . ?
H00E C00H H00F 107.7 . . ?
C00I C00H H00E 108.9 . . ?
C00I C00H H00F 108.9 . . ?
C00F C00I C00H 110.88(11) . . ?
C00F C00I H00G 109.5 . . ?
C00F C00I H00H 109.5 . . ?
C00H C00I H00G 109.5 . . ?
C00H C00I H00H 109.5 . . ?
H00G C00I H00H 108.1 . . ?
C00E C00J H00I 109.1 . . ?
C00E C00J H00J 109.1 . . ?
C00E C00J C00O 112.54(12) . . ?
H00I C00J H00J 107.8 . . ?
C00O C00J H00I 109.1 . . ?
C00O C00J H00J 109.1 . . ?
C009 C00K H00K 109.5 . . ?
C009 C00K H00L 109.5 . . ?
C009 C00K H00M 109.5 . . ?
H00K C00K H00L 109.5 . . ?
H00K C00K H00M 109.5 . . ?
H00L C00K H00M 109.5 . . ?
C00A C00L H00N 109.5 . . ?
C00A C00L H00O 109.5 . . ?
C00A C00L H00P 109.5 . . ?
H00N C00L H00O 109.5 . . ?
H00N C00L H00P 109.5 . . ?
H00O C00L H00P 109.5 . . ?
N00D C00M C00O 179.14(18) . . ?
C007 C00N H00Q 109.5 . . ?
C007 C00N H00R 109.5 . . ?
C007 C00N H00S 109.5 . . ?
H00Q C00N H00R 109.5 . . ?
H00Q C00N H00S 109.5 . . ?
H00R C00N H00S 109.5 . . ?
C00J C00O H00T 109.0 . . ?
C00J C00O H00U 109.0 . . ?
C00M C00O C00J 113.01(13) . . ?
C00M C00O H00T 109.0 . . ?
C00M C00O H00U 109.0 . . ?
H00T C00O H00U 107.8 . . ?
C00C C00P H00V 109.5 . . ?
C00C C00P H00W 109.5 . . ?
C00C C00P H00X 109.5 . . ?
H00V C00P H00W 109.5 . . ?
H00V C00P H00X 109.5 . . ?
H00W C00P H00X 109.5 . . ?
C00B C00Q H00Y 109.5 . . ?
C00B C00Q H 109.5 . . ?
C00B C00Q HA 109.5 . . ?
H00Y C00Q H 109.5 . . ?
H00Y C00Q HA 109.5 . . ?
H C00Q HA 109.5 . . ?
P002 P1 Fe01 66.8(4) . . ?
P002 P1 P2 119.9(7) . . ?
P2 P1 Fe01 95.9(5) . . ?
P1 P2 P006 86.2(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 C007 C009 C00C 61.29(8) . . . . ?
Fe01 C007 C009 C00K -124.64(13) . . . . ?
Fe01 C007 C00A C00B -60.00(8) . . . . ?
Fe01 C007 C00A C00L 124.69(13) . . . . ?
Fe01 C009 C00C C00B 60.08(8) . . . . ?
Fe01 C009 C00C C00P -123.43(13) . . . . ?
Fe01 C00A C00B C00C -59.00(8) . . . . ?
Fe01 C00A C00B C00Q 123.20(13) . . . . ?
Fe01 C00B C00C C009 -58.67(8) . . . . ?
Fe01 C00B C00C C00P 124.78(12) . . . . ?
P002 P003 C00E C00J -67.95(11) . . . . ?
P002 P003 C00G C00H -70.65(9) . . . . ?
P003 C00E C00J C00O 169.83(10) . . . . ?
P003 C00G C00H C00I 159.53(10) . . . . ?
P005 P003 C00E C00J 53.84(12) . . . . ?
P005 P003 C00G C00H -174.40(8) . . . . ?
C007 C009 C00C Fe01 -60.35(8) . . . . ?
C007 C009 C00C C00B -0.28(13) . . . . ?
C007 C009 C00C C00P 176.22(12) . . . . ?
C007 C00A C00B Fe01 58.58(8) . . . . ?
C007 C00A C00B C00C -0.42(14) . . . . ?
C007 C00A C00B C00Q -178.23(12) . . . . ?
C009 C007 C00A Fe01 60.26(8) . . . . ?
C009 C007 C00A C00B 0.25(13) . . . . ?
C009 C007 C00A C00L -175.05(12) . . . . ?
C00A C007 C009 Fe01 -61.28(8) . . . . ?
C00A C007 C009 C00C 0.01(13) . . . . ?
C00A C007 C009 C00K 174.08(12) . . . . ?
C00A C00B C00C Fe01 59.10(8) . . . . ?
C00A C00B C00C C009 0.43(14) . . . . ?
C00A C00B C00C C00P -176.11(12) . . . . ?
C00E P003 C00G C00H 54.43(10) . . . . ?
C00E C00J C00O C00M 57.49(18) . . . . ?
C00G P003 C00E C00J 175.45(10) . . . . ?
C00G C00H C00I C00F -63.30(15) . . . . ?
C00K C009 C00C Fe01 125.64(13) . . . . ?
C00K C009 C00C C00B -174.28(12) . . . . ?
C00K C009 C00C C00P 2.2(2) . . . . ?
C00L C00A C00B Fe01 -126.14(13) . . . . ?
C00L C00A C00B C00C 174.85(12) . . . . ?
C00L C00A C00B C00Q -2.9(2) . . . . ?
C00N C007 C009 Fe01 122.12(13) . . . . ?
C00N C007 C009 C00C -176.58(12) . . . . ?
C00N C007 C009 C00K -2.5(2) . . . . ?
C00N C007 C00A Fe01 -123.17(13) . . . . ?
C00N C007 C00A C00B 176.83(12) . . . . ?
C00N C007 C00A C00L 1.5(2) . . . . ?
C00Q C00B C00C Fe01 -123.05(12) . . . . ?
C00Q C00B C00C C009 178.28(12) . . . . ?
C00Q C00B C00C C00P 1.7(2) . . . . ?

_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 1.111
_oxdiff_exptl_absorpt_empirical_full_min 0.911
####################################################################### 
# 
# 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_abs_gaus_detektor_error5
_database_code_depnum_ccdc_archive 'CCDC 2247954'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-03-11 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_audit_creation_date             2021-12-06
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.12.02 svn.rb8f36f48 for OlexSys, GUI svn.r6436)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H29 P S'
_chemical_formula_sum            'C21 H29 P S'
_chemical_formula_weight         344.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         C21H29PS
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.5196(3)
_cell_length_b                   6.25270(10)
_cell_length_c                   23.3769(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.391(2)
_cell_angle_gamma                90
_cell_volume                     1975.56(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8783
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      73.2820
_cell_measurement_theta_min      3.2600
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.670
_exptl_absorpt_coefficient_mu    2.178
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.83a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             744
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-8 0 -7 0.0419
0 -4 -2 0.1008
8 -1 7 0.0383
-2 4 1 0.0882
1 1 -15 0.0351
-5 -1 13 0.0178
7 0 -10 0.0345
5 -1 -13 0.0385
-2 0 -14 0.0356
-4 2 -11 0.0611
8 1 -5 0.0676
-1 2 13 0.0536
7 1 8 0.0647

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.6106 -0.0925 -7.2310 -0.1957 -0.0742 0.9779
0.3199 -4.0153 -2.1594 -0.9320 -0.3311 -0.1477
7.5955 -0.8107 6.6632 -0.0159 -0.0011 -0.9999
-1.8761 3.9629 0.6603 0.8841 0.3131 0.3468
0.6048 0.8477 -14.8248 -0.3003 0.8493 0.4342
-4.6522 -0.5359 12.8958 0.3352 -0.9411 0.0433
6.5005 0.2977 -10.3945 -0.3196 0.8935 -0.3155
4.5727 -0.9633 -12.6237 -0.6470 0.7543 -0.1118
-2.4862 -0.1122 -14.4399 -0.4704 0.5536 0.6873
-4.1906 1.7482 -11.4537 0.0370 0.5256 0.8500
7.7334 1.3771 -5.2968 0.0665 0.8349 -0.5464
-1.1309 1.8324 13.4369 0.8336 -0.5079 -0.2173
6.9371 1.0940 8.0496 0.4416 0.1107 -0.8904

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            19848
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.458
_diffrn_reflns_theta_min         3.270
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     75.00 113.00   0.50    0.20    --   77.75  19.00  42.70   76
  2  ω     65.00 106.00   0.50    0.20    --   77.75  20.00 -38.64   82
  3  ω     61.00  98.00   0.50    0.20    --   77.75  19.00 -71.31   74
  4  ω     66.00 109.00   0.50    0.20    --   77.75  19.00-122.04   86
  5  ω     54.00 106.00   0.50    0.20    --   77.75   4.00-151.18  104
  6  ω     62.00 111.00   0.50    0.20    --   77.75  10.00 -83.31   98
  7  ω     39.00  97.00   0.50    0.20    --   62.25  15.00 -60.00  116
  8  ω     66.00 113.00   0.50    0.20    --   77.75  10.00 165.35   94
  9  ω     64.00  90.00   0.50    0.20    --   77.75   4.00  -5.46   52
 10  ω     71.00 117.00   0.50    0.20    --   77.75-151.00 -40.51   92
 11  ω     39.00  93.00   0.50    0.20    --   77.75-130.00  -9.80  108
 12  ω     62.00  99.00   0.50    0.20    --   74.98-125.00 -60.00   74
 13  ω     47.00 116.00   0.50    0.20    --   77.75-150.00-120.98  138
 14  ω     39.00  95.00   0.50    0.20    --   74.98-125.00-180.00  112
 15  ω     57.00  99.00   0.50    0.20    --   74.98-125.00-120.00   84
 16  ω     56.00  99.00   0.50    0.20    --   74.98-125.00 -90.00   86
 17  ω     67.00  93.00   0.50    0.20    --   73.48-125.00 -90.00   52
 18  ω     58.00  86.00   0.50    0.20    --   73.48-125.00 150.00   56
 19  ω     35.00  76.00   0.50    0.20    --   62.25-113.00 162.00   82
 20  ω     38.00  63.00   0.50    0.20    --   73.48-113.00 162.00   50
 21  ω     40.00  65.00   0.50    0.20    --   74.98-113.00 162.00   50
 22  ω     45.00  80.00   0.50    0.20    --   77.75 -96.00-135.48   70
 23  ω   -103.00 -61.00   0.50    0.20    --  -63.88 -15.00  90.00   84
 24  ω   -107.00 -44.00   0.50    0.20    --  -68.39 -15.00  30.00  126
 25  ω    -92.00 -48.00   0.50    0.20    --  -68.39 125.00 150.00   88
 26  ω    -84.00 -57.00   0.50    0.20    --  -63.88 125.00  60.00   54
 27  ω    -71.00 -26.00   0.50    0.20    --  -63.88 125.00   0.00   90
 28  ω    -55.00 -29.00   0.50    0.20    --  -63.88 113.00-106.00   52
 29  ω    -81.00 -56.00   0.50    0.20    --  -68.39 113.00-106.00   50
 30  ω    -90.00 -30.00   0.50    0.20    --  -68.39 125.00-150.00  120
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0074829000
_diffrn_orient_matrix_UB_12      0.2141921000
_diffrn_orient_matrix_UB_13      0.0321972000
_diffrn_orient_matrix_UB_21      0.0545545000
_diffrn_orient_matrix_UB_22      0.1129396000
_diffrn_orient_matrix_UB_23      -0.0486063000
_diffrn_orient_matrix_UB_31      -0.0998085000
_diffrn_orient_matrix_UB_32      0.0453865000
_diffrn_orient_matrix_UB_33      -0.0307634000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3575
_reflns_number_total             3959
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00074(19)
_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   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.047
_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)+(0.0582P)²+1.1074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1110
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C20(H20), C21(H21), C19(H19), C17(H17), C18(H18), C8(H8),
 C10(H10), C9(H9)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.58236(3) 0.27616(7) 0.62085(2) 0.02354(13) Uani 1 1 d . . . . .
S1 S 0.61602(3) -0.02794(7) 0.61720(2) 0.03075(14) Uani 1 1 d . . . . .
C1 C 0.45261(13) 0.3217(3) 0.64258(8) 0.0282(4) Uani 1 1 d . . . . .
C12 C 0.66757(13) 0.4262(3) 0.66743(8) 0.0271(4) Uani 1 1 d . . . . .
H12A H 0.725782 0.466112 0.644863 0.032 Uiso 1 1 calc R U . . .
H12B H 0.634433 0.560529 0.678587 0.032 Uiso 1 1 calc R U . . .
C6 C 0.69049(14) 0.3938(3) 0.52397(7) 0.0296(4) Uani 1 1 d . . . . .
C13 C 0.70476(13) 0.3143(3) 0.72197(8) 0.0281(4) Uani 1 1 d . . . . .
H13A H 0.652260 0.317575 0.750752 0.034 Uiso 1 1 calc R U . . .
H13B H 0.719381 0.162762 0.713316 0.034 Uiso 1 1 calc R U . . .
C14 C 0.79781(13) 0.4215(3) 0.74674(8) 0.0284(4) Uani 1 1 d . . . . .
H14A H 0.784446 0.575536 0.752640 0.034 Uiso 1 1 calc R U . . .
H14B H 0.851601 0.409165 0.718936 0.034 Uiso 1 1 calc R U . . .
C15 C 0.83181(14) 0.3218(3) 0.80352(9) 0.0345(4) Uani 1 1 d . . . . .
H15A H 0.778942 0.340259 0.831667 0.041 Uiso 1 1 calc R U . . .
H15B H 0.841556 0.166344 0.797860 0.041 Uiso 1 1 calc R U . . .
C16 C 0.92665(13) 0.4172(3) 0.82786(8) 0.0299(4) Uani 1 1 d . . . . .
C7 C 0.71484(16) 0.2069(3) 0.49527(8) 0.0362(4) Uani 1 1 d . . . . .
H7 H 0.669662 0.090521 0.494242 0.043 Uiso 1 1 calc R U . . .
C3 C 0.44197(15) 0.2426(3) 0.70393(9) 0.0367(5) Uani 1 1 d . . . . .
H3A H 0.461507 0.091905 0.706306 0.055 Uiso 1 1 calc R U . . .
H3B H 0.372960 0.257556 0.715185 0.055 Uiso 1 1 calc R U . . .
H3C H 0.484623 0.327693 0.729661 0.055 Uiso 1 1 calc R U . . .
C11 C 0.75801(15) 0.5626(3) 0.52559(8) 0.0343(4) Uani 1 1 d . . . . .
H11 H 0.742686 0.690367 0.545485 0.041 Uiso 1 1 calc R U . . .
C20 C 1.01403(15) 0.7000(4) 0.87848(9) 0.0385(5) Uani 1 1 d . . . . .
H20 H 1.013110 0.835451 0.896856 0.046 Uiso 1 1 calc R U . . .
C2 C 0.42390(14) 0.5587(3) 0.63889(9) 0.0354(4) Uani 1 1 d . . . . .
H2A H 0.471386 0.643925 0.661560 0.053 Uiso 1 1 calc R U . . .
H2B H 0.357430 0.578236 0.653882 0.053 Uiso 1 1 calc R U . . .
H2C H 0.424523 0.605376 0.598885 0.053 Uiso 1 1 calc R U . . .
C21 C 0.92728(14) 0.6153(3) 0.85446(9) 0.0354(4) Uani 1 1 d . . . . .
H21 H 0.867532 0.694688 0.856329 0.043 Uiso 1 1 calc R U . . .
C5 C 0.59146(13) 0.4139(3) 0.55220(8) 0.0290(4) Uani 1 1 d . . . . .
H5A H 0.539656 0.356797 0.525718 0.035 Uiso 1 1 calc R U . . .
H5B H 0.577325 0.567547 0.558102 0.035 Uiso 1 1 calc R U . . .
C4 C 0.38378(14) 0.1915(3) 0.60263(10) 0.0381(5) Uani 1 1 d . . . . .
H4A H 0.391791 0.239224 0.563075 0.057 Uiso 1 1 calc R U . . .
H4B H 0.314982 0.212872 0.613617 0.057 Uiso 1 1 calc R U . . .
H4C H 0.400632 0.039474 0.605694 0.057 Uiso 1 1 calc R U . . .
C19 C 1.10156(15) 0.5863(4) 0.87552(9) 0.0390(5) Uani 1 1 d . . . . .
H19 H 1.160735 0.642181 0.892410 0.047 Uiso 1 1 calc R U . . .
C17 C 1.01537(15) 0.3072(3) 0.82415(9) 0.0387(5) Uani 1 1 d . . . . .
H17 H 1.016873 0.172917 0.805197 0.046 Uiso 1 1 calc R U . . .
C18 C 1.10239(15) 0.3921(4) 0.84799(10) 0.0429(5) Uani 1 1 d . . . . .
H18 H 1.162665 0.315160 0.845194 0.051 Uiso 1 1 calc R U . . .
C8 C 0.80444(17) 0.1892(4) 0.46819(9) 0.0441(5) Uani 1 1 d . . . . .
H8 H 0.820446 0.060807 0.448745 0.053 Uiso 1 1 calc R U . . .
C10 C 0.84746(16) 0.5440(4) 0.49819(9) 0.0431(5) Uani 1 1 d . . . . .
H10 H 0.893075 0.659612 0.499184 0.052 Uiso 1 1 calc R U . . .
C9 C 0.87058(17) 0.3574(4) 0.46935(9) 0.0460(5) Uani 1 1 d . . . . .
H9 H 0.931748 0.345441 0.450451 0.055 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
P1 S1 1.9575(6) . ?
P1 C1 1.8600(18) . ?
P1 C12 1.8253(18) . ?
P1 C5 1.8280(19) . ?
C1 C3 1.527(3) . ?
C1 C2 1.534(2) . ?
C1 C4 1.536(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.529(2) . ?
C6 C7 1.391(3) . ?
C6 C11 1.395(3) . ?
C6 C5 1.512(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.527(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.527(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.513(2) . ?
C16 C21 1.386(3) . ?
C16 C17 1.387(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.387(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(3) . ?
C20 C19 1.384(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C21 H21 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C18 1.374(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(3) . ?
C18 H18 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.381(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.387(3) . ?
C9 H9 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 S1 112.49(6) . . ?
C12 P1 S1 112.40(6) . . ?
C12 P1 C1 110.13(8) . . ?
C12 P1 C5 103.10(8) . . ?
C5 P1 S1 113.49(6) . . ?
C5 P1 C1 104.58(8) . . ?
C3 C1 P1 108.53(13) . . ?
C3 C1 C2 109.65(16) . . ?
C3 C1 C4 109.27(16) . . ?
C2 C1 P1 111.82(12) . . ?
C2 C1 C4 109.21(16) . . ?
C4 C1 P1 108.32(13) . . ?
P1 C12 H12A 108.1 . . ?
P1 C12 H12B 108.1 . . ?
H12A C12 H12B 107.3 . . ?
C13 C12 P1 116.90(12) . . ?
C13 C12 H12A 108.1 . . ?
C13 C12 H12B 108.1 . . ?
C7 C6 C11 119.09(18) . . ?
C7 C6 C5 120.19(17) . . ?
C11 C6 C5 120.71(17) . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 C12 111.51(15) . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C13 C14 C15 112.21(15) . . ?
H14A C14 H14B 107.9 . . ?
C15 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C16 C15 C14 113.60(15) . . ?
C16 C15 H15A 108.8 . . ?
C16 C15 H15B 108.8 . . ?
C21 C16 C15 121.14(18) . . ?
C21 C16 C17 118.36(17) . . ?
C17 C16 C15 120.50(18) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.5(2) . . ?
C8 C7 H7 119.7 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C6 C11 H11 120.0 . . ?
C10 C11 C6 120.09(19) . . ?
C10 C11 H11 120.0 . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.8(2) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C16 C21 C20 121.11(19) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
P1 C5 H5A 108.5 . . ?
P1 C5 H5B 108.5 . . ?
C6 C5 P1 115.03(12) . . ?
C6 C5 H5A 108.5 . . ?
C6 C5 H5B 108.5 . . ?
H5A C5 H5B 107.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.59(19) . . ?
C18 C19 H19 120.2 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(2) . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 120.5(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(2) . . ?
C9 C8 H8 119.9 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?

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
P1 C12 C13 C14 161.78(13) . . . . ?
S1 P1 C1 C3 65.17(14) . . . . ?
S1 P1 C1 C2 -173.76(12) . . . . ?
S1 P1 C1 C4 -53.36(14) . . . . ?
S1 P1 C12 C13 -37.66(15) . . . . ?
S1 P1 C5 C6 -54.91(15) . . . . ?
C1 P1 C12 C13 88.62(15) . . . . ?
C1 P1 C5 C6 -177.86(13) . . . . ?
C12 P1 C1 C3 -61.07(15) . . . . ?
C12 P1 C1 C2 60.01(15) . . . . ?
C12 P1 C1 C4 -179.60(13) . . . . ?
C12 P1 C5 C6 66.95(15) . . . . ?
C12 C13 C14 C15 175.95(16) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C6 C11 C10 C9 -0.4(3) . . . . ?
C13 C14 C15 C16 177.23(16) . . . . ?
C14 C15 C16 C21 76.4(2) . . . . ?
C14 C15 C16 C17 -103.7(2) . . . . ?
C15 C16 C21 C20 177.91(18) . . . . ?
C15 C16 C17 C18 -178.2(2) . . . . ?
C16 C17 C18 C19 -0.1(3) . . . . ?
C7 C6 C11 C10 0.9(3) . . . . ?
C7 C6 C5 P1 77.97(19) . . . . ?
C7 C8 C9 C10 0.6(3) . . . . ?
C11 C6 C7 C8 -0.6(3) . . . . ?
C11 C6 C5 P1 -102.93(18) . . . . ?
C11 C10 C9 C8 -0.3(3) . . . . ?
C20 C19 C18 C17 -1.3(3) . . . . ?
C21 C16 C17 C18 1.7(3) . . . . ?
C21 C20 C19 C18 1.1(3) . . . . ?
C5 P1 C1 C3 -171.23(13) . . . . ?
C5 P1 C1 C2 -50.15(15) . . . . ?
C5 P1 C1 C4 70.24(15) . . . . ?
C5 P1 C12 C13 -160.25(14) . . . . ?
C5 C6 C7 C8 178.50(18) . . . . ?
C5 C6 C11 C10 -178.26(17) . . . . ?
C19 C20 C21 C16 0.6(3) . . . . ?
C17 C16 C21 C20 -1.9(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.463
_oxdiff_exptl_absorpt_empirical_full_min 0.722
####################################################################### 
# 
# 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_res863_dw_mp_abs
_database_code_depnum_ccdc_archive 'CCDC 2247953'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-03-11 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_audit_creation_date             2021-07-07
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H44 Fe2 P10, 1.5[CH2Cl2]'
_chemical_formula_sum            'C27.50 H47 Cl3 Fe2 P10'
_chemical_formula_weight         905.40
_chemical_melting_point          ?
_chemical_oxdiff_formula         C13.8Cl1.5FeH23.5P5
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.6991(2)
_cell_length_b                   9.0109(2)
_cell_length_c                   26.6182(8)
_cell_angle_alpha                90
_cell_angle_beta                 99.170(3)
_cell_angle_gamma                90
_cell_volume                     2059.85(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6062
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.0980
_cell_measurement_theta_min      5.1400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.265
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.290
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.90a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             930
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3 0 16 0.0550
2 4 -12 0.0587
3 0 -16 0.0560
2 -5 -7 0.1084
-1 -6 5 0.1021
5 0 7 0.0140
-5 0 -7 0.0140
5 1 7 0.0207
-5 0 -7 0.0150
0 6 -2 0.1157
-4 -4 -4 0.0779
-3 1 -12 0.0310
3 1 12 0.0253
-5 1 11 0.0532
-5 0 12 0.0583

_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.028
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.1099 0.4920 15.6826 -0.7242 -0.6895 -0.0091
2.3339 3.8243 -11.9604 0.5039 0.4752 0.7213
3.1156 -0.2975 -15.7204 0.7237 0.6888 0.0424
1.5262 -5.1369 -7.4736 0.4016 0.3878 -0.8296
-0.9841 -5.5278 5.2214 -0.1755 -0.1608 -0.9713
4.7097 0.1315 7.0948 0.6895 -0.7242 0.0091
-4.7097 -0.1315 -7.0948 -0.6895 0.7242 -0.0091
4.6899 0.9175 6.8185 0.6819 -0.7171 0.1441
-4.6898 0.2322 -7.1786 -0.6888 0.7230 0.0533
0.1350 5.8248 -1.6212 -0.0151 0.0094 0.9998
-3.5593 -4.0738 -4.1161 -0.4973 0.5267 -0.6894
-3.1121 1.2670 -12.2212 -0.3719 0.8905 0.2619
3.2876 0.7512 12.0839 0.3826 -0.9202 0.0830
-4.7464 0.6223 11.3754 -0.9418 -0.3352 0.0269
-4.7460 -0.2286 11.5357 -0.9352 -0.3336 -0.1187

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15304
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.066
_diffrn_reflns_theta_min         5.157
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     47.00  96.00   0.50    0.25    --   75.71   7.00 138.00   98
  2  ω     45.00 119.00   0.50    0.25    --   75.97  15.00  60.00  148
  3  ω     65.00  90.00   0.50    0.25    --   75.97 148.00 101.00   50
  4  ω     71.00 103.00   0.50    0.25    --   75.97  15.00   0.00   64
  5  ω     57.00  82.00   0.50    0.25    --   75.97 -95.00 -30.00   50
  6  ω     33.00  58.00   0.50    0.25    --   75.97-125.00 -60.00   50
  7  ω     37.00  74.00   0.50    0.25    --   75.97-141.00 -41.00   74
  8  ω     79.00 104.00   0.50    0.25    --   75.97-125.00 -60.00   50
  9  ω     74.00  99.00   0.50    0.25    --   75.97-125.00 -30.00   50
 10  ω     43.00  71.00   0.50    0.25    --   75.97-125.00 -30.00   56
 11  ω     36.00  67.00   0.50    0.25    --   75.97-125.00   0.00   62
 12  ω     36.00  73.00   0.50    0.25    --   75.97-125.00  60.00   74
 13  ω     75.00 101.00   0.50    0.25    --   75.97-125.00   0.00   52
 14  ω     40.00  66.00   0.50    0.25    --   63.82 -95.00  60.00   52
 15  ω     26.00  52.00   0.50    0.25    --   63.82 -95.00   0.00   52
 16  ω     39.00  82.00   0.50    0.25    --   75.97 -95.00  90.00   86
 17  ω     32.00  58.00   0.50    0.25    --   75.97-125.00 -90.00   52
 18  ω     71.00  96.00   0.50    0.25    --   75.97-125.00 -90.00   50
 19  ω     79.00 104.00   0.50    0.25    --   75.97-124.00-141.00   50
 20  ω     44.00  84.00   0.50    0.25    --   75.71 -95.00-120.00   80
 21  ω     38.00  63.00   0.50    0.25    --   75.97 -95.00-180.00   50
 22  ω    -94.00 -52.00   0.50    0.25    --  -65.44  -7.00 -36.00   84
 23  ω   -101.00 -76.00   0.50    0.25    --  -65.44-148.00  53.00   50
 24  ω   -102.00 -34.00   0.50    0.25    --  -65.44 -15.00-150.00  136
 25  ω    -99.00 -57.00   0.50    0.25    --  -70.29 125.00-150.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1661452000
_diffrn_orient_matrix_UB_12      -0.0100322000
_diffrn_orient_matrix_UB_13      -0.0129164000
_diffrn_orient_matrix_UB_21      -0.0675856000
_diffrn_orient_matrix_UB_22      -0.0126843000
_diffrn_orient_matrix_UB_23      -0.0569727000
_diffrn_orient_matrix_UB_31      0.0046946000
_diffrn_orient_matrix_UB_32      0.1701557000
_diffrn_orient_matrix_UB_33      -0.0049872000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3136
_reflns_number_total             3980
_reflns_odcompleteness_completeness 94.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.90a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     52
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.083
_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)+(0.1050P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1626
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5B-C6B \\sim C5B-C4B \\sim C8B-C4B \\sim C7B-C8B \\sim C7B-C6B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C9B \\sim C4B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.7A
C10A \\sim C5A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 1.7A
C7B \\sim C4B \\sim C5B \\sim C6B \\sim C8B: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 1.7A
4. Others
 Fixed Sof: C7A(0.6) C8A(0.6) C4A(0.6) C6A(0.6) C5A(0.6) C12A(0.6) H12A(0.6)
 H12B(0.6) H12C(0.6) C13A(0.6) H13A(0.6) H13B(0.6) H13C(0.6) C11A(0.6)
 H11A(0.6) H11B(0.6) H11C(0.6) C9A(0.6) H9AA(0.6) H9AB(0.6) H9AC(0.6) C10A(0.6)
 H10A(0.6) H10B(0.6) H10C(0.6) C11B(0.4) H11D(0.4) H11E(0.4) H11F(0.4) C6B(0.4)
 C5B(0.4) C10B(0.4) H10D(0.4) H10E(0.4) H10F(0.4) C4B(0.4) C9B(0.4) H9BA(0.4)
 H9BB(0.4) H9BC(0.4) C8B(0.4) C13B(0.4) H13D(0.4) H13E(0.4) H13F(0.4) C7B(0.4)
 C12B(0.4) H12D(0.4) H12E(0.4) H12F(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
5.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C12A(H12A,H12B,H12C), C13A(H13A,H13B,H13C), C11A(H11A,H11B,
 H11C), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C11B(H11D,H11E,H11F),
 C10B(H10D,H10E,H10F), C9B(H9BA,H9BB,H9BC), C13B(H13D,H13E,H13F), C12B(H12D,
 H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.59975(6) 0.48611(6) 0.34647(2) 0.03942(19) Uani 1 1 d . . . . .
P1 P 0.65564(11) 0.67556(10) 0.44498(4) 0.0448(2) Uani 1 1 d . . . . .
P2 P 0.73099(11) 0.70447(10) 0.37259(4) 0.0455(3) Uani 1 1 d . . . . .
P3 P 0.50665(13) 0.72559(11) 0.32703(5) 0.0568(3) Uani 1 1 d . . . . .
P5 P 0.51565(13) 0.48229(10) 0.42529(4) 0.0520(3) Uani 1 1 d . . . . .
P4 P 0.36099(12) 0.57566(12) 0.36202(5) 0.0620(3) Uani 1 1 d . . . . .
C7A C 0.6935(16) 0.2678(19) 0.3502(5) 0.034(2) Uani 0.6 1 d . . P A 1
C8A C 0.7793(12) 0.3702(14) 0.3218(5) 0.034(2) Uani 0.6 1 d . . P A 1
C3 C 0.5689(5) 0.8334(4) 0.47199(17) 0.0565(10) Uani 1 1 d . . . . .
H3A H 0.643259 0.915863 0.476368 0.085 Uiso 1 1 calc R U . . .
H3B H 0.541837 0.805899 0.505117 0.085 Uiso 1 1 calc R U . . .
H3C H 0.474555 0.863844 0.449091 0.085 Uiso 1 1 calc R U . . .
C1 C 0.8205(5) 0.6298(4) 0.49403(16) 0.0553(9) Uani 1 1 d . . . . .
H1A H 0.879951 0.721827 0.503867 0.066 Uiso 1 1 calc R U . . .
H1B H 0.779870 0.593379 0.524459 0.066 Uiso 1 1 calc R U . . .
C2 C 0.9316(6) 0.5142(4) 0.47871(18) 0.0614(12) Uani 1 1 d . . . . .
H2A H 0.971735 0.548603 0.447938 0.074 Uiso 1 1 calc R U . . .
H2B H 0.874445 0.420216 0.470167 0.074 Uiso 1 1 calc R U . . .
C4A C 0.6728(15) 0.4276(11) 0.2806(3) 0.051(2) Uani 0.6 1 d . . P A 1
C6A C 0.5365(13) 0.2705(10) 0.3226(4) 0.047(2) Uani 0.6 1 d . . P A 1
C5A C 0.5275(14) 0.3689(12) 0.2808(4) 0.060(3) Uani 0.6 1 d . U P A 1
C12A C 0.7555(11) 0.1736(8) 0.3945(3) 0.059(2) Uani 0.6 1 d . . P A 1
H12A H 0.850731 0.218495 0.412886 0.089 Uiso 0.6 1 calc R U P A 1
H12B H 0.779203 0.074557 0.382556 0.089 Uiso 0.6 1 calc R U P A 1
H12C H 0.677724 0.165530 0.417199 0.089 Uiso 0.6 1 calc R U P A 1
C13A C 0.9499(9) 0.3968(9) 0.3337(4) 0.062(2) Uani 0.6 1 d . . P A 1
H13A H 0.972522 0.499300 0.324913 0.093 Uiso 0.6 1 calc R U P A 1
H13B H 1.003966 0.328339 0.313812 0.093 Uiso 0.6 1 calc R U P A 1
H13C H 0.985617 0.380343 0.370037 0.093 Uiso 0.6 1 calc R U P A 1
C11A C 0.4079(9) 0.1746(9) 0.3370(4) 0.079(3) Uani 0.6 1 d . . P A 1
H11A H 0.306755 0.219199 0.323692 0.118 Uiso 0.6 1 calc R U P A 1
H11B H 0.419396 0.167196 0.374100 0.118 Uiso 0.6 1 calc R U P A 1
H11C H 0.413909 0.075328 0.322391 0.118 Uiso 0.6 1 calc R U P A 1
C9A C 0.7219(15) 0.5300(9) 0.2417(3) 0.081(3) Uani 0.6 1 d . . P A 1
H9AA H 0.629737 0.577335 0.222228 0.121 Uiso 0.6 1 calc R U P A 1
H9AB H 0.776480 0.473146 0.218507 0.121 Uiso 0.6 1 calc R U P A 1
H9AC H 0.791620 0.606309 0.258775 0.121 Uiso 0.6 1 calc R U P A 1
C10A C 0.3786(11) 0.3886(10) 0.2436(4) 0.092(3) Uani 0.6 1 d . U P A 1
H10A H 0.289268 0.372008 0.261169 0.137 Uiso 0.6 1 calc R U P A 1
H10B H 0.375785 0.317018 0.215785 0.137 Uiso 0.6 1 calc R U P A 1
H10C H 0.374182 0.489634 0.229835 0.137 Uiso 0.6 1 calc R U P A 1
C11B C 0.6501(18) 0.1490(12) 0.3818(5) 0.069(4) Uani 0.4 1 d . . P A 2
H11D H 0.733795 0.170510 0.410149 0.104 Uiso 0.4 1 calc R U P A 2
H11E H 0.664808 0.049354 0.368647 0.104 Uiso 0.4 1 calc R U P A 2
H11F H 0.549424 0.154060 0.393822 0.104 Uiso 0.4 1 calc R U P A 2
C6B C 0.654(2) 0.264(3) 0.3393(9) 0.038(4) Uani 0.4 1 d D U P A 2
C5B C 0.5323(19) 0.3049(19) 0.2993(6) 0.051(4) Uani 0.4 1 d D U P A 2
C10B C 0.3724(15) 0.2388(17) 0.2893(6) 0.088(5) Uani 0.4 1 d . . P A 2
H10D H 0.367336 0.164494 0.262218 0.132 Uiso 0.4 1 calc R U P A 2
H10E H 0.295895 0.317164 0.278802 0.132 Uiso 0.4 1 calc R U P A 2
H10F H 0.349303 0.191498 0.320416 0.132 Uiso 0.4 1 calc R U P A 2
C4B C 0.598(2) 0.412(2) 0.2690(7) 0.063(4) Uani 0.4 1 d D U P A 2
C9B C 0.516(2) 0.4764(14) 0.2225(4) 0.086(4) Uani 0.4 1 d . U P A 2
H9BA H 0.546771 0.425467 0.193147 0.128 Uiso 0.4 1 calc R U P A 2
H9BB H 0.542134 0.581922 0.221317 0.128 Uiso 0.4 1 calc R U P A 2
H9BC H 0.403380 0.465471 0.221609 0.128 Uiso 0.4 1 calc R U P A 2
C8B C 0.7519(18) 0.4328(17) 0.2932(6) 0.047(3) Uani 0.4 1 d D U P A 2
C13B C 0.866(2) 0.5312(14) 0.2701(7) 0.087(5) Uani 0.4 1 d . . P A 2
H13D H 0.809398 0.615057 0.252404 0.130 Uiso 0.4 1 calc R U P A 2
H13E H 0.914957 0.473088 0.245860 0.130 Uiso 0.4 1 calc R U P A 2
H13F H 0.946041 0.568355 0.297218 0.130 Uiso 0.4 1 calc R U P A 2
C7B C 0.793(2) 0.343(2) 0.3367(7) 0.035(3) Uani 0.4 1 d D U P A 2
C12B C 0.9509(15) 0.3342(17) 0.3645(6) 0.078(4) Uani 0.4 1 d . . P A 2
H12D H 1.001133 0.431422 0.363854 0.117 Uiso 0.4 1 calc R U P A 2
H12E H 1.010130 0.260346 0.348441 0.117 Uiso 0.4 1 calc R U P A 2
H12F H 0.947903 0.305339 0.399785 0.117 Uiso 0.4 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P2 2.3249(10) . ?
Fe1 P3 2.3339(11) . ?
Fe1 P5 2.3298(12) . ?
Fe1 P4 2.3261(12) . ?
Fe1 C7A 2.126(17) . ?
Fe1 C8A 2.070(13) . ?
Fe1 C4A 2.026(9) . ?
Fe1 C6A 2.091(9) . ?
Fe1 C5A 2.054(9) . ?
Fe1 C6B 2.07(3) . ?
Fe1 C5B 2.087(15) . ?
Fe1 C4B 2.167(19) . ?
Fe1 C8B 2.144(13) . ?
Fe1 C7B 2.17(2) . ?
P1 P2 2.1479(14) . ?
P1 P5 2.1419(13) . ?
P1 C3 1.812(4) . ?
P1 C1 1.826(4) . ?
P2 P3 2.1356(15) . ?
P3 P4 2.1620(17) . ?
P5 P4 2.1523(18) . ?
C7A C8A 1.470(17) . ?
C7A C6A 1.444(12) . ?
C7A C12A 1.481(17) . ?
C8A C4A 1.416(11) . ?
C8A C13A 1.486(13) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.520(5) . ?
C2 C2 1.528(9) 3_766 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4A C5A 1.370(17) . ?
C4A C9A 1.501(13) . ?
C6A C5A 1.416(13) . ?
C6A C11A 1.510(13) . ?
C5A C10A 1.509(12) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C11B C6B 1.54(3) . ?
C6B C5B 1.426(14) . ?
C6B C7B 1.413(16) . ?
C5B C10B 1.498(19) . ?
C5B C4B 1.430(15) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C4B C9B 1.45(2) . ?
C4B C8B 1.406(14) . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C8B C13B 1.529(17) . ?
C8B C7B 1.414(12) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C7B C12B 1.46(2) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe1 P3 54.57(4) . . ?
P2 Fe1 P5 87.30(4) . . ?
P2 Fe1 P4 93.61(4) . . ?
P5 Fe1 P3 93.76(4) . . ?
P4 Fe1 P3 55.29(4) . . ?
P4 Fe1 P5 55.07(5) . . ?
C7A Fe1 P2 127.1(3) . . ?
C7A Fe1 P3 169.4(4) . . ?
C7A Fe1 P5 96.7(4) . . ?
C7A Fe1 P4 131.2(4) . . ?
C8A Fe1 P2 99.3(3) . . ?
C8A Fe1 P3 130.5(3) . . ?
C8A Fe1 P5 129.7(3) . . ?
C8A Fe1 P4 166.3(3) . . ?
C8A Fe1 C7A 41.0(5) . . ?
C8A Fe1 C6A 67.1(4) . . ?
C4A Fe1 P2 105.8(4) . . ?
C4A Fe1 P3 101.2(3) . . ?
C4A Fe1 P5 164.1(3) . . ?
C4A Fe1 P4 131.0(3) . . ?
C4A Fe1 C7A 68.2(5) . . ?
C4A Fe1 C8A 40.4(3) . . ?
C4A Fe1 C6A 66.4(4) . . ?
C4A Fe1 C5A 39.2(5) . . ?
C6A Fe1 P2 166.0(3) . . ?
C6A Fe1 P3 136.6(3) . . ?
C6A Fe1 P5 98.9(3) . . ?
C6A Fe1 P4 100.2(3) . . ?
C6A Fe1 C7A 40.0(4) . . ?
C5A Fe1 P2 139.4(4) . . ?
C5A Fe1 P3 103.8(3) . . ?
C5A Fe1 P5 131.4(4) . . ?
C5A Fe1 P4 99.8(3) . . ?
C5A Fe1 C7A 68.1(4) . . ?
C5A Fe1 C8A 67.3(4) . . ?
C5A Fe1 C6A 39.9(4) . . ?
C6B Fe1 P2 137.5(4) . . ?
C6B Fe1 P3 161.6(6) . . ?
C6B Fe1 P5 100.2(7) . . ?
C6B Fe1 P4 125.0(5) . . ?
C6B Fe1 C5B 40.1(4) . . ?
C6B Fe1 C4B 65.2(8) . . ?
C6B Fe1 C8B 63.2(8) . . ?
C6B Fe1 C7B 38.8(5) . . ?
C5B Fe1 P2 156.9(5) . . ?
C5B Fe1 P3 122.4(5) . . ?
C5B Fe1 P5 115.6(5) . . ?
C5B Fe1 P4 101.8(5) . . ?
C5B Fe1 C4B 39.2(4) . . ?
C5B Fe1 C8B 64.5(6) . . ?
C5B Fe1 C7B 67.0(7) . . ?
C4B Fe1 P2 118.4(5) . . ?
C4B Fe1 P3 97.2(5) . . ?
C4B Fe1 P5 153.7(5) . . ?
C4B Fe1 P4 113.8(5) . . ?
C8B Fe1 P2 93.6(4) . . ?
C8B Fe1 P3 106.8(5) . . ?
C8B Fe1 P5 155.3(5) . . ?
C8B Fe1 P4 149.2(5) . . ?
C8B Fe1 C4B 38.1(4) . . ?
C8B Fe1 C7B 38.3(4) . . ?
C7B Fe1 P2 100.8(5) . . ?
C7B Fe1 P3 140.6(4) . . ?
C7B Fe1 P5 117.4(4) . . ?
C7B Fe1 P4 163.5(5) . . ?
C7B Fe1 C4B 65.8(7) . . ?
P5 P1 P2 97.01(5) . . ?
C3 P1 P2 117.83(15) . . ?
C3 P1 P5 118.61(15) . . ?
C3 P1 C1 102.88(19) . . ?
C1 P1 P2 110.59(14) . . ?
C1 P1 P5 110.03(14) . . ?
P1 P2 Fe1 87.72(4) . . ?
P3 P2 Fe1 62.93(4) . . ?
P3 P2 P1 97.95(6) . . ?
P2 P3 Fe1 62.50(4) . . ?
P2 P3 P4 104.18(6) . . ?
P4 P3 Fe1 62.18(4) . . ?
P1 P5 Fe1 87.73(5) . . ?
P1 P5 P4 97.69(6) . . ?
P4 P5 Fe1 62.38(5) . . ?
P3 P4 Fe1 62.54(4) . . ?
P5 P4 Fe1 62.55(4) . . ?
P5 P4 P3 104.19(6) . . ?
C8A C7A Fe1 67.5(8) . . ?
C8A C7A C12A 128.1(11) . . ?
C6A C7A Fe1 68.7(7) . . ?
C6A C7A C8A 104.1(12) . . ?
C6A C7A C12A 127.6(14) . . ?
C12A C7A Fe1 131.0(9) . . ?
C7A C8A Fe1 71.5(8) . . ?
C7A C8A C13A 124.4(10) . . ?
C4A C8A Fe1 68.1(6) . . ?
C4A C8A C7A 107.7(10) . . ?
C4A C8A C13A 127.8(10) . . ?
C13A C8A Fe1 129.0(9) . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P1 C1 H1A 108.5 . . ?
P1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C2 C1 P1 115.0(3) . . ?
C2 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
C1 C2 C2 111.6(4) . 3_766 ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C2 C2 H2A 109.3 3_766 . ?
C2 C2 H2B 109.3 3_766 . ?
H2A C2 H2B 108.0 . . ?
C8A C4A Fe1 71.5(6) . . ?
C8A C4A C9A 122.5(12) . . ?
C5A C4A Fe1 71.5(6) . . ?
C5A C4A C8A 110.3(9) . . ?
C5A C4A C9A 127.1(12) . . ?
C9A C4A Fe1 126.9(7) . . ?
C7A C6A Fe1 71.3(8) . . ?
C7A C6A C11A 122.7(12) . . ?
C5A C6A Fe1 68.6(5) . . ?
C5A C6A C7A 109.9(13) . . ?
C5A C6A C11A 127.4(12) . . ?
C11A C6A Fe1 128.6(6) . . ?
C4A C5A Fe1 69.3(5) . . ?
C4A C5A C6A 108.0(10) . . ?
C4A C5A C10A 130.4(13) . . ?
C6A C5A Fe1 71.4(6) . . ?
C6A C5A C10A 121.5(14) . . ?
C10A C5A Fe1 127.7(6) . . ?
C7A C12A H12A 109.5 . . ?
C7A C12A H12B 109.5 . . ?
C7A C12A H12C 109.5 . . ?
H12A C12A H12B 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C8A C13A H13A 109.5 . . ?
C8A C13A H13B 109.5 . . ?
C8A C13A H13C 109.5 . . ?
H13A C13A H13B 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C6A C11A H11A 109.5 . . ?
C6A C11A H11B 109.5 . . ?
C6A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C4A C9A H9AA 109.5 . . ?
C4A C9A H9AB 109.5 . . ?
C4A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C5A C10A H10A 109.5 . . ?
C5A C10A H10B 109.5 . . ?
C5A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C6B C11B H11D 109.5 . . ?
C6B C11B H11E 109.5 . . ?
C6B C11B H11F 109.5 . . ?
C11B C6B Fe1 123.4(16) . . ?
C5B C6B Fe1 70.4(12) . . ?
C5B C6B C11B 128.7(16) . . ?
C7B C6B Fe1 74.2(14) . . ?
C7B C6B C11B 119.5(15) . . ?
C7B C6B C5B 111.7(18) . . ?
C6B C5B Fe1 69.5(12) . . ?
C6B C5B C10B 125.9(16) . . ?
C6B C5B C4B 106.5(15) . . ?
C10B C5B Fe1 125.6(11) . . ?
C4B C5B Fe1 73.4(10) . . ?
C4B C5B C10B 127.5(17) . . ?
C5B C10B H10D 109.5 . . ?
C5B C10B H10E 109.5 . . ?
C5B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C5B C4B Fe1 67.4(10) . . ?
C5B C4B C9B 124.6(18) . . ?
C9B C4B Fe1 128.1(13) . . ?
C8B C4B Fe1 70.1(10) . . ?
C8B C4B C5B 105.6(14) . . ?
C8B C4B C9B 129.8(19) . . ?
C4B C9B H9BA 109.5 . . ?
C4B C9B H9BB 109.5 . . ?
C4B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C4B C8B Fe1 71.8(11) . . ?
C4B C8B C13B 121.8(18) . . ?
C4B C8B C7B 113.3(17) . . ?
C13B C8B Fe1 130.1(10) . . ?
C7B C8B Fe1 71.8(11) . . ?
C7B C8B C13B 124.6(17) . . ?
C8B C13B H13D 109.5 . . ?
C8B C13B H13E 109.5 . . ?
C8B C13B H13F 109.5 . . ?
H13D C13B H13E 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C6B C7B Fe1 67.0(14) . . ?
C6B C7B C8B 102.9(17) . . ?
C6B C7B C12B 134.1(16) . . ?
C8B C7B Fe1 69.9(10) . . ?
C8B C7B C12B 122.7(17) . . ?
C12B C7B Fe1 131.0(14) . . ?
C7B C12B H12D 109.5 . . ?
C7B C12B H12E 109.5 . . ?
C7B C12B H12F 109.5 . . ?
H12D C12B H12E 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 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
Fe1 C7A C8A C4A -58.8(8) . . . . ?
Fe1 C7A C8A C13A 125.2(13) . . . . ?
Fe1 C7A C6A C5A 57.9(7) . . . . ?
Fe1 C7A C6A C11A -124.5(8) . . . . ?
Fe1 C8A C4A C5A -61.2(7) . . . . ?
Fe1 C8A C4A C9A 122.5(9) . . . . ?
Fe1 C4A C5A C6A -61.3(7) . . . . ?
Fe1 C4A C5A C10A 122.4(10) . . . . ?
Fe1 C6A C5A C4A 59.9(7) . . . . ?
Fe1 C6A C5A C10A -123.4(8) . . . . ?
Fe1 C6B C5B C10B -119.7(16) . . . . ?
Fe1 C6B C5B C4B 64.6(14) . . . . ?
Fe1 C6B C7B C8B -61.3(14) . . . . ?
Fe1 C6B C7B C12B 126(3) . . . . ?
Fe1 C5B C4B C9B -121.7(18) . . . . ?
Fe1 C5B C4B C8B 60.0(14) . . . . ?
Fe1 C4B C8B C13B -126.4(14) . . . . ?
Fe1 C4B C8B C7B 60.1(15) . . . . ?
Fe1 C8B C7B C6B 59.2(16) . . . . ?
Fe1 C8B C7B C12B -127(2) . . . . ?
P1 C1 C2 C2 178.3(4) . . . 3_766 ?
P2 P1 C1 C2 -44.6(4) . . . . ?
P5 P1 C1 C2 61.4(4) . . . . ?
C7A C8A C4A Fe1 60.9(10) . . . . ?
C7A C8A C4A C5A -0.3(14) . . . . ?
C7A C8A C4A C9A -176.6(11) . . . . ?
C7A C6A C5A Fe1 -59.5(9) . . . . ?
C7A C6A C5A C4A 0.4(12) . . . . ?
C7A C6A C5A C10A 177.1(10) . . . . ?
C8A C7A C6A Fe1 -58.5(10) . . . . ?
C8A C7A C6A C5A -0.6(14) . . . . ?
C8A C7A C6A C11A 177.0(9) . . . . ?
C8A C4A C5A Fe1 61.2(8) . . . . ?
C8A C4A C5A C6A -0.1(12) . . . . ?
C8A C4A C5A C10A -176.4(10) . . . . ?
C3 P1 C1 C2 -171.2(3) . . . . ?
C6A C7A C8A Fe1 59.3(9) . . . . ?
C6A C7A C8A C4A 0.5(15) . . . . ?
C6A C7A C8A C13A -175.5(11) . . . . ?
C12A C7A C8A Fe1 -125.2(15) . . . . ?
C12A C7A C8A C4A 176.0(12) . . . . ?
C12A C7A C8A C13A 0(2) . . . . ?
C12A C7A C6A Fe1 126.0(15) . . . . ?
C12A C7A C6A C5A -176.1(12) . . . . ?
C12A C7A C6A C11A 2(2) . . . . ?
C13A C8A C4A Fe1 -123.2(13) . . . . ?
C13A C8A C4A C5A 175.6(11) . . . . ?
C13A C8A C4A C9A -0.7(18) . . . . ?
C11A C6A C5A Fe1 123.0(9) . . . . ?
C11A C6A C5A C4A -177.0(8) . . . . ?
C11A C6A C5A C10A -0.3(14) . . . . ?
C9A C4A C5A Fe1 -122.8(10) . . . . ?
C9A C4A C5A C6A 176.0(8) . . . . ?
C9A C4A C5A C10A -0.3(16) . . . . ?
C11B C6B C5B Fe1 118(3) . . . . ?
C11B C6B C5B C10B -2(4) . . . . ?
C11B C6B C5B C4B -178(2) . . . . ?
C11B C6B C7B Fe1 -120(2) . . . . ?
C11B C6B C7B C8B 178.9(19) . . . . ?
C11B C6B C7B C12B 6(4) . . . . ?
C6B C5B C4B Fe1 -62.0(14) . . . . ?
C6B C5B C4B C9B 176.3(19) . . . . ?
C6B C5B C4B C8B -2(2) . . . . ?
C5B C6B C7B Fe1 60.8(17) . . . . ?
C5B C6B C7B C8B 0(3) . . . . ?
C5B C6B C7B C12B -174(2) . . . . ?
C5B C4B C8B Fe1 -58.3(14) . . . . ?
C5B C4B C8B C13B 175.3(12) . . . . ?
C5B C4B C8B C7B 2(2) . . . . ?
C10B C5B C4B Fe1 122.4(18) . . . . ?
C10B C5B C4B C9B 1(3) . . . . ?
C10B C5B C4B C8B -177.5(16) . . . . ?
C4B C8B C7B Fe1 -60.1(15) . . . . ?
C4B C8B C7B C6B -1(3) . . . . ?
C4B C8B C7B C12B 173.3(18) . . . . ?
C9B C4B C8B Fe1 124(2) . . . . ?
C9B C4B C8B C13B -3(3) . . . . ?
C9B C4B C8B C7B -176.3(18) . . . . ?
C13B C8B C7B Fe1 126.6(14) . . . . ?
C13B C8B C7B C6B -174.1(17) . . . . ?
C13B C8B C7B C12B 0(3) . . . . ?
C7B C6B C5B Fe1 -63.1(18) . . . . ?
C7B C6B C5B C10B 177.2(18) . . . . ?
C7B C6B C5B C4B 2(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 142 electrons were 
found in a volume of 364Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.5[CH2Cl2] per Asymmetric Unit 
which account for 126 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 182.1 71.2 '1.5 dcm'
2 0.500 0.500 0.000 182.1 71.2 '1.5 dcm'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 3.075
_oxdiff_exptl_absorpt_empirical_full_min 0.422
####################################################################### 
# 
# 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_abs_gaus_error5_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2247952'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-03-11 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_audit_creation_date             2021-07-07
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.29 svn.r12e2184c for OlexSys, GUI svn.r6374)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H42 Fe2 P10'
_chemical_formula_sum            'C25 H42 Fe2 P10'
_chemical_formula_weight         763.98
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H42Fe2P10
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.3913(2)
_cell_length_b                   8.09300(10)
_cell_length_c                   30.4026(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.9490(10)
_cell_angle_gamma                90
_cell_volume                     3450.91(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19846
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      74.7630
_cell_measurement_theta_min      2.9550
_shelx_estimated_absorpt_T_max   0.729
_shelx_estimated_absorpt_T_min   0.119
_exptl_absorpt_coefficient_mu    11.252
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.364
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.83a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish green'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -20 0.0178
0 5 -1 0.1697
-1 0 20 0.0281
4 0 -19 0.0207
9 0 -1 0.0103
-9 0 5 0.0152
-8 0 -7 0.0134
-6 4 1 0.1306
4 -2 -18 0.0555
2 -3 15 0.1010
5 -3 -13 0.1002
0 -2 -18 0.0597
-1 -5 2 0.1591

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.4274 -0.0062 -19.6838 -0.0402 0.0166 0.9991
0.4518 5.2412 -0.9952 0.9556 -0.2808 0.0897
-1.4076 0.2532 19.6583 0.0852 -0.0299 -0.9959
4.3266 0.2060 -19.0775 0.1040 0.3079 0.9457
9.2232 0.0547 -1.2930 0.3322 0.9432 -0.0093
-9.3391 -0.0904 4.8974 -0.3263 -0.9289 -0.1752
-7.7515 0.0337 -7.0724 -0.3021 -0.8521 0.4274
-5.5249 4.2152 1.0939 0.5676 -0.8230 0.0234
3.7809 -1.7617 -18.1529 -0.2656 0.3781 0.8869
2.3194 -2.7411 14.5984 -0.3445 0.5056 -0.7910
5.3234 -3.3132 -12.6517 -0.4650 0.6696 0.5791
-0.0407 -2.1081 -17.5986 -0.4615 0.0072 0.8871
-0.5024 -5.2287 1.7049 -0.9519 0.2796 -0.1256

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            36548
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.279
_diffrn_reflns_theta_min         2.983
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  64.00   0.50    2.50    --   62.57-141.00 -47.00   50
  2  ω     33.00  58.00   0.50    2.50    --   62.57-130.00 125.00   50
  3  ω    -86.00 -61.00   0.50    2.50    --  -64.16 141.00  10.00   50
  4  ω    -58.00 -33.00   0.50    2.50    --  -64.16 130.00-162.00   50
  5  ω    -93.00 -68.00   0.50    2.50    --  -70.24 141.00  10.00   50
  6  ω   -100.00 -61.00   0.50    2.50    --  -70.24 130.00-162.00   78
  7  ω   -110.00 -81.00   0.50    2.50    --  -70.24-141.00 -47.00   58
  8  ω     45.00  70.00   0.50    2.50    --   75.21-130.00 125.00   50
  9  ω     86.00 115.00   0.50    2.50    --   75.21 141.00  10.00   58
 10  ω     46.00  71.00   0.50    2.50    --   75.63-130.00 125.00   50
 11  ω     71.00  99.00   0.50    2.50    --   75.63-141.00 -47.00   56
 12  ω     38.00 108.00   0.50    2.50    --   62.57  15.00-150.00  140
 13  ω     29.00  55.00   0.50    2.50    --   62.57-125.00-180.00   52
 14  ω     25.00  57.00   0.50    2.50    --   62.57 -95.00 -60.00   64
 15  ω     32.00  67.00   0.50    2.50    --   62.57 -95.00-180.00   70
 16  ω   -104.00 -77.00   0.50    2.50    --  -64.16 -15.00   0.00   54
 17  ω    -69.00 -33.00   0.50    2.50    --  -64.16 -15.00   0.00   72
 18  ω    -99.00 -70.00   0.50    2.50    --  -70.24 125.00  30.00   58
 19  ω     32.00  65.00   0.50    2.50    --   75.21-125.00-150.00   66
 20  ω     75.00 101.00   0.50    2.50    --   75.21-125.00-150.00   52
 21  ω   -102.00 -49.00   0.50    2.50    --  -75.50 121.00-138.83  106
 22  ω   -112.00 -83.00   0.50    2.50    --  -75.50-111.00 -29.79   58
 23  ω   -106.00 -81.00   0.50    2.50    --  -75.50 -78.00   1.86   50
 24  ω   -108.00 -79.00   0.50    2.50    --  -75.50 -76.00 147.19   58
 25  ω     39.00  69.00   0.50    2.50    --   75.63 -95.00 150.00   60
 26  ω     43.00 104.00   0.50    2.50    --   75.63-125.00 -90.00  122
 27  ω     55.00  83.00   0.50    2.50    --   75.63 -95.00   0.00   56
 28  ω     72.00  98.00   0.50    2.50    --   79.50-170.00 -80.80   52
 29  ω     85.00 119.00   0.50    2.50    --   79.50  19.00 -37.14   68
 30  ω     54.00  80.00   0.50    2.50    --   79.50  19.00 -37.14   52
 31  ω     42.00  79.00   0.50    2.50    --   79.50-105.00 -37.11   74
 32  ω     48.00 106.00   0.50    2.50    --   79.50-120.00 153.01  116
 33  ω     37.00 110.00   0.50    2.50    --   79.50-129.00 140.80  146
 34  ω     50.00  78.00   0.50    2.50    --   79.50  17.00-135.75   56
 35  ω     98.00 123.00   0.50    2.50    --   79.50  20.00 137.60   50
 36  ω     63.00  98.00   0.50    2.50    --   79.50-110.00-145.08   70
 37  ω     50.00  83.00   0.50    2.50    --   79.50-107.00 106.32   66
 38  ω     71.00 116.00   0.50    2.50    --   79.50   4.00-115.84   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0355913000
_diffrn_orient_matrix_UB_12      0.1801156000
_diffrn_orient_matrix_UB_13      0.0045644000
_diffrn_orient_matrix_UB_21      0.1035596000
_diffrn_orient_matrix_UB_22      -0.0612398000
_diffrn_orient_matrix_UB_23      0.0066847000
_diffrn_orient_matrix_UB_31      -0.0082504000
_diffrn_orient_matrix_UB_32      0.0080657000
_diffrn_orient_matrix_UB_33      -0.0513559000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6330
_reflns_number_total             6922
_reflns_odcompleteness_completeness 97.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6922
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.057
_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)+(0.0611P)²+5.6084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1255
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C20B \\sim C16B \\sim C17B \\sim C18B \\sim C19B \\sim C23B \\sim C24B \\sim
C25B \\sim C21B \\sim C22B: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
C21A \\sim C16A \\sim C17A \\sim C22A \\sim C18A \\sim C23A \\sim C19A \\sim
C24A \\sim C20A \\sim C25A: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
3. Others
 Fixed Sof: C17A(0.58) C16A(0.58) C20A(0.58) C19A(0.58) C18A(0.58) C23A(0.58)
 H23A(0.58) H23B(0.58) H23C(0.58) C24A(0.58) H24A(0.58) H24B(0.58) H24C(0.58)
 C25A(0.58) H25A(0.58) H25B(0.58) H25C(0.58) C21A(0.58) H21A(0.58) H21B(0.58)
 H21C(0.58) C22A(0.58) H22A(0.58) H22B(0.58) H22C(0.58) C16B(0.42) C20B(0.42)
 C19B(0.42) C18B(0.42) C17B(0.42) C22B(0.42) H22D(0.42) H22E(0.42) H22F(0.42)
 C23B(0.42) H23D(0.42) H23E(0.42) H23F(0.42) C24B(0.42) H24D(0.42) H24E(0.42)
 H24F(0.42) C25B(0.42) H25D(0.42) H25E(0.42) H25F(0.42) C21B(0.42) H21D(0.42)
 H21E(0.42) H21F(0.42)
4.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C14(H14A,H14B), C13(H13A,H13B)
4.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C9(H9A,H9B,
 H9C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C23A(H23A,H23B,H23C),
 C24A(H24A,H24B,H24C), C25A(H25A,H25B,H25C), C21A(H21A,H21B,H21C), C22A(H22A,
 H22B,H22C), C22B(H22D,H22E,H22F), C23B(H23D,H23E,H23F), C24B(H24D,H24E,H24F),
 C25B(H25D,H25E,H25F), C21B(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.03536(3) 0.54475(6) 0.38072(2) 0.02703(13) Uani 1 1 d . . . . .
Fe2 Fe 0.51736(4) -0.04915(7) 0.38080(2) 0.04063(15) Uani 1 1 d . . . . .
P1 P 0.12512(6) 0.47456(10) 0.30097(3) 0.03085(18) Uani 1 1 d . . . . .
P2 P -0.02150(6) 0.49589(11) 0.30416(3) 0.03556(19) Uani 1 1 d . . . . .
P5 P 0.18867(6) 0.55220(11) 0.36835(3) 0.0356(2) Uani 1 1 d . . . . .
P6 P 0.37775(7) -0.05259(12) 0.29108(3) 0.0423(2) Uani 1 1 d . . . . .
P10 P 0.41731(7) -0.24927(12) 0.33911(3) 0.0430(2) Uani 1 1 d . . . . .
P3 P -0.02217(8) 0.74592(12) 0.32693(3) 0.0488(3) Uani 1 1 d . . . . .
P4 P 0.11740(8) 0.78331(12) 0.36914(3) 0.0472(2) Uani 1 1 d . . . . .
P7 P 0.48502(7) 0.12377(14) 0.31832(4) 0.0524(3) Uani 1 1 d . . . . .
P9 P 0.56638(7) -0.26903(15) 0.34151(4) 0.0546(3) Uani 1 1 d . . . . .
P8 P 0.60999(8) -0.02593(17) 0.32669(4) 0.0600(3) Uani 1 1 d . . . . .
C5 C 0.0537(2) 0.3549(4) 0.42837(11) 0.0336(7) Uani 1 1 d . . . . .
C4 C 0.0701(2) 0.5118(4) 0.44966(11) 0.0353(7) Uani 1 1 d . . . . .
C12 C 0.1481(2) 0.2532(4) 0.29929(10) 0.0324(6) Uani 1 1 d . . . . .
H12A H 0.140658 0.203448 0.328048 0.039 Uiso 1 1 calc R U . . .
H12B H 0.099174 0.203388 0.274721 0.039 Uiso 1 1 calc R U . . .
C1 C -0.0416(2) 0.3513(5) 0.40272(11) 0.0381(7) Uani 1 1 d . . . . .
C2 C -0.0840(2) 0.5069(5) 0.40754(12) 0.0400(8) Uani 1 1 d . . . . .
C14 C 0.2659(2) 0.0250(4) 0.30220(12) 0.0357(7) Uani 1 1 d . . . . .
H14A H 0.212674 -0.039935 0.283958 0.043 Uiso 1 1 calc R U . . .
H14B H 0.266307 0.005344 0.334377 0.043 Uiso 1 1 calc R U . . .
C11 C 0.1658(3) 0.5665(4) 0.25414(11) 0.0423(8) Uani 1 1 d . . . . .
H11A H 0.137882 0.506593 0.226297 0.063 Uiso 1 1 calc R U . . .
H11B H 0.235451 0.559970 0.259947 0.063 Uiso 1 1 calc R U . . .
H11C H 0.145898 0.682500 0.250905 0.063 Uiso 1 1 calc R U . . .
C3 C -0.0159(3) 0.6070(4) 0.43673(11) 0.0389(8) Uani 1 1 d . . . . .
C13 C 0.2463(2) 0.2081(4) 0.29198(12) 0.0388(7) Uani 1 1 d . . . . .
H13A H 0.295557 0.275745 0.312033 0.047 Uiso 1 1 calc R U . . .
H13B H 0.249158 0.231521 0.260354 0.047 Uiso 1 1 calc R U . . .
C10 C 0.1221(3) 0.2124(5) 0.43353(14) 0.0533(10) Uani 1 1 d . . . . .
H10A H 0.109603 0.147253 0.405648 0.080 Uiso 1 1 calc R U . . .
H10B H 0.113800 0.142410 0.458679 0.080 Uiso 1 1 calc R U . . .
H10C H 0.187640 0.254390 0.439643 0.080 Uiso 1 1 calc R U . . .
C15 C 0.3524(3) -0.0921(6) 0.23084(13) 0.0553(10) Uani 1 1 d . . . . .
H15A H 0.303076 -0.177491 0.223255 0.083 Uiso 1 1 calc R U . . .
H15B H 0.410513 -0.129910 0.222245 0.083 Uiso 1 1 calc R U . . .
H15C H 0.329755 0.009754 0.214469 0.083 Uiso 1 1 calc R U . . .
C9 C 0.1597(3) 0.5660(6) 0.48185(13) 0.0565(11) Uani 1 1 d . . . . .
H9A H 0.214553 0.510521 0.474263 0.085 Uiso 1 1 calc R U . . .
H9B H 0.156098 0.536915 0.512719 0.085 Uiso 1 1 calc R U . . .
H9C H 0.166878 0.685878 0.479604 0.085 Uiso 1 1 calc R U . . .
C8 C -0.0309(4) 0.7770(5) 0.45302(16) 0.0664(13) Uani 1 1 d . . . . .
H8A H -0.077697 0.835412 0.429878 0.100 Uiso 1 1 calc R U . . .
H8B H 0.029675 0.837396 0.459071 0.100 Uiso 1 1 calc R U . . .
H8C H -0.054425 0.769617 0.480810 0.100 Uiso 1 1 calc R U . . .
C6 C -0.0899(4) 0.2066(6) 0.37615(15) 0.0624(12) Uani 1 1 d . . . . .
H6A H -0.135892 0.246602 0.349467 0.094 Uiso 1 1 calc R U . . .
H6B H -0.123238 0.141468 0.395007 0.094 Uiso 1 1 calc R U . . .
H6C H -0.042061 0.137405 0.366642 0.094 Uiso 1 1 calc R U . . .
C7 C -0.1856(3) 0.5535(7) 0.38625(16) 0.0705(15) Uani 1 1 d . . . . .
H7A H -0.226762 0.524260 0.406732 0.106 Uiso 1 1 calc R U . . .
H7B H -0.206545 0.493736 0.357713 0.106 Uiso 1 1 calc R U . . .
H7C H -0.189395 0.672683 0.380486 0.106 Uiso 1 1 calc R U . . .
C17A C 0.4530(9) -0.0280(16) 0.4363(4) 0.050(2) Uani 0.58 1 d . U P A 1
C16A C 0.5364(10) -0.1270(10) 0.4465(3) 0.0507(19) Uani 0.58 1 d . U P A 1
C20A C 0.6159(11) -0.0288(16) 0.4420(5) 0.047(2) Uani 0.58 1 d . U P A 1
C19A C 0.5795(6) 0.1321(15) 0.4284(3) 0.0420(19) Uani 0.58 1 d . U P A 1
C18A C 0.4796(6) 0.1303(11) 0.4248(2) 0.0412(14) Uani 0.58 1 d . U P A 1
C23A C 0.4137(6) 0.2779(12) 0.4141(3) 0.077(3) Uani 0.58 1 d . U P A 1
H23A H 0.435358 0.349627 0.392399 0.115 Uiso 0.58 1 calc R U P A 1
H23B H 0.414263 0.339875 0.441827 0.115 Uiso 0.58 1 calc R U P A 1
H23C H 0.348700 0.239768 0.401022 0.115 Uiso 0.58 1 calc R U P A 1
C24A C 0.6371(6) 0.2797(10) 0.4206(3) 0.065(2) Uani 0.58 1 d . U P A 1
H24A H 0.695993 0.242615 0.412563 0.097 Uiso 0.58 1 calc R U P A 1
H24B H 0.652912 0.346439 0.448142 0.097 Uiso 0.58 1 calc R U P A 1
H24C H 0.599910 0.346468 0.395905 0.097 Uiso 0.58 1 calc R U P A 1
C25A C 0.7197(6) -0.0691(14) 0.4515(3) 0.074(3) Uani 0.58 1 d . U P A 1
H25A H 0.728110 -0.189268 0.452673 0.111 Uiso 0.58 1 calc R U P A 1
H25B H 0.751624 -0.020776 0.480494 0.111 Uiso 0.58 1 calc R U P A 1
H25C H 0.747586 -0.023539 0.427466 0.111 Uiso 0.58 1 calc R U P A 1
C21A C 0.5443(10) -0.3037(11) 0.4614(3) 0.096(3) Uani 0.58 1 d . U P A 1
H21A H 0.486319 -0.363280 0.446707 0.144 Uiso 0.58 1 calc R U P A 1
H21B H 0.551960 -0.309043 0.494233 0.144 Uiso 0.58 1 calc R U P A 1
H21C H 0.599637 -0.354503 0.453024 0.144 Uiso 0.58 1 calc R U P A 1
C22A C 0.3569(6) -0.0846(16) 0.4404(3) 0.089(3) Uani 0.58 1 d . U P A 1
H22A H 0.308101 -0.012055 0.422542 0.134 Uiso 0.58 1 calc R U P A 1
H22B H 0.352880 -0.080983 0.472095 0.134 Uiso 0.58 1 calc R U P A 1
H22C H 0.346332 -0.198130 0.429102 0.134 Uiso 0.58 1 calc R U P A 1
C16B C 0.4850(9) -0.1242(18) 0.4422(3) 0.041(2) Uani 0.42 1 d . U P A 2
C20B C 0.5836(9) -0.1350(18) 0.4461(4) 0.045(2) Uani 0.42 1 d . U P A 2
C19B C 0.6181(17) 0.021(2) 0.4370(8) 0.052(3) Uani 0.42 1 d . U P A 2
C18B C 0.5413(14) 0.1310(19) 0.4274(6) 0.057(3) Uani 0.42 1 d . U P A 2
C17B C 0.4565(11) 0.040(2) 0.4304(5) 0.046(3) Uani 0.42 1 d . U P A 2
C22B C 0.3586(9) 0.105(2) 0.4264(4) 0.084(4) Uani 0.42 1 d . U P A 2
H22D H 0.351701 0.209413 0.409519 0.127 Uiso 0.42 1 calc R U P A 2
H22E H 0.347283 0.124712 0.456571 0.127 Uiso 0.42 1 calc R U P A 2
H22F H 0.312123 0.024927 0.410390 0.127 Uiso 0.42 1 calc R U P A 2
C23B C 0.5482(16) 0.3073(17) 0.4189(6) 0.109(5) Uani 0.42 1 d . U P A 2
H23D H 0.583143 0.324105 0.395038 0.163 Uiso 0.42 1 calc R U P A 2
H23E H 0.582109 0.362315 0.446572 0.163 Uiso 0.42 1 calc R U P A 2
H23F H 0.484032 0.354062 0.409357 0.163 Uiso 0.42 1 calc R U P A 2
C24B C 0.7226(10) 0.062(2) 0.4399(6) 0.094(5) Uani 0.42 1 d . U P A 2
H24D H 0.753869 -0.031591 0.428729 0.142 Uiso 0.42 1 calc R U P A 2
H24E H 0.754272 0.084714 0.471342 0.142 Uiso 0.42 1 calc R U P A 2
H24F H 0.727001 0.159858 0.421413 0.142 Uiso 0.42 1 calc R U P A 2
C25B C 0.6482(10) -0.2834(19) 0.4612(4) 0.086(4) Uani 0.42 1 d . U P A 2
H25D H 0.616158 -0.384302 0.447909 0.130 Uiso 0.42 1 calc R U P A 2
H25E H 0.661997 -0.291851 0.494219 0.130 Uiso 0.42 1 calc R U P A 2
H25F H 0.707948 -0.269291 0.451288 0.130 Uiso 0.42 1 calc R U P A 2
C21B C 0.4247(9) -0.2636(16) 0.4527(3) 0.070(3) Uani 0.42 1 d . U P A 2
H21D H 0.357215 -0.236980 0.441192 0.106 Uiso 0.42 1 calc R U P A 2
H21E H 0.437169 -0.279787 0.485456 0.106 Uiso 0.42 1 calc R U P A 2
H21F H 0.440388 -0.365033 0.438325 0.106 Uiso 0.42 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P2 2.3215(9) . ?
Fe1 P5 2.3205(9) . ?
Fe1 P3 2.3245(10) . ?
Fe1 P4 2.3306(10) . ?
Fe1 C5 2.088(3) . ?
Fe1 C4 2.060(3) . ?
Fe1 C1 2.111(3) . ?
Fe1 C2 2.083(3) . ?
Fe1 C3 2.064(3) . ?
Fe2 P10 2.3420(11) . ?
Fe2 P7 2.3210(13) . ?
Fe2 P9 2.3386(12) . ?
Fe2 P8 2.3456(12) . ?
Fe2 C17A 2.105(11) . ?
Fe2 C16A 2.055(8) . ?
Fe2 C20A 2.078(14) . ?
Fe2 C19A 2.113(10) . ?
Fe2 C18A 2.126(7) . ?
Fe2 C16B 2.113(11) . ?
Fe2 C20B 2.119(13) . ?
Fe2 C19B 2.06(2) . ?
Fe2 C18B 2.007(16) . ?
Fe2 C17B 2.038(14) . ?
P1 P2 2.1407(12) . ?
P1 P5 2.1417(11) . ?
P1 C12 1.824(3) . ?
P1 C11 1.816(3) . ?
P2 P3 2.1394(13) . ?
P5 P4 2.1358(14) . ?
P6 P10 2.1488(14) . ?
P6 P7 2.1290(15) . ?
P6 C14 1.829(3) . ?
P6 C15 1.814(4) . ?
P10 P9 2.1361(14) . ?
P3 P4 2.1488(16) . ?
P7 P8 2.1360(16) . ?
P9 P8 2.1434(19) . ?
C5 C4 1.421(5) . ?
C5 C1 1.418(5) . ?
C5 C10 1.502(5) . ?
C4 C3 1.435(5) . ?
C4 C9 1.499(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.524(4) . ?
C1 C2 1.421(5) . ?
C1 C6 1.502(5) . ?
C2 C3 1.419(5) . ?
C2 C7 1.508(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.527(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C3 C8 1.494(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C17A C16A 1.418(16) . ?
C17A C18A 1.403(12) . ?
C17A C22A 1.489(13) . ?
C16A C20A 1.425(18) . ?
C16A C21A 1.496(12) . ?
C20A C19A 1.430(14) . ?
C20A C25A 1.492(17) . ?
C19A C18A 1.418(9) . ?
C19A C24A 1.503(12) . ?
C18A C23A 1.515(10) . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C16B C20B 1.400(14) . ?
C16B C17B 1.411(18) . ?
C16B C21B 1.500(15) . ?
C20B C19B 1.40(2) . ?
C20B C25B 1.525(17) . ?
C19B C18B 1.40(3) . ?
C19B C24B 1.53(2) . ?
C18B C17B 1.45(2) . ?
C18B C23B 1.46(2) . ?
C17B C22B 1.485(17) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe1 P3 54.84(3) . . ?
P2 Fe1 P4 93.80(4) . . ?
P5 Fe1 P2 88.64(3) . . ?
P5 Fe1 P3 93.98(4) . . ?
P5 Fe1 P4 54.67(4) . . ?
P3 Fe1 P4 54.98(4) . . ?
C5 Fe1 P2 122.13(10) . . ?
C5 Fe1 P5 98.88(9) . . ?
C5 Fe1 P3 166.77(10) . . ?
C5 Fe1 P4 136.46(10) . . ?
C5 Fe1 C1 39.48(13) . . ?
C4 Fe1 P2 161.54(11) . . ?
C4 Fe1 P5 98.37(10) . . ?
C4 Fe1 P3 140.65(11) . . ?
C4 Fe1 P4 104.20(10) . . ?
C4 Fe1 C5 40.06(13) . . ?
C4 Fe1 C1 66.83(13) . . ?
C4 Fe1 C2 67.41(13) . . ?
C4 Fe1 C3 40.73(13) . . ?
C1 Fe1 P2 95.70(10) . . ?
C1 Fe1 P5 130.99(10) . . ?
C1 Fe1 P3 127.80(10) . . ?
C1 Fe1 P4 169.01(10) . . ?
C2 Fe1 P2 103.36(10) . . ?
C2 Fe1 P5 164.77(10) . . ?
C2 Fe1 P3 100.57(10) . . ?
C2 Fe1 P4 132.17(11) . . ?
C2 Fe1 C5 66.88(13) . . ?
C2 Fe1 C1 39.61(14) . . ?
C3 Fe1 P2 139.27(11) . . ?
C3 Fe1 P5 130.99(11) . . ?
C3 Fe1 P3 105.83(10) . . ?
C3 Fe1 P4 102.08(11) . . ?
C3 Fe1 C5 67.67(13) . . ?
C3 Fe1 C1 67.03(14) . . ?
C3 Fe1 C2 40.03(15) . . ?
P10 Fe2 P8 93.03(4) . . ?
P7 Fe2 P10 89.30(4) . . ?
P7 Fe2 P9 93.95(5) . . ?
P7 Fe2 P8 54.48(4) . . ?
P9 Fe2 P10 54.31(4) . . ?
P9 Fe2 P8 54.46(5) . . ?
C17A Fe2 P10 99.4(3) . . ?
C17A Fe2 P7 124.3(4) . . ?
C17A Fe2 P9 135.1(4) . . ?
C17A Fe2 P8 167.6(3) . . ?
C17A Fe2 C19A 65.8(4) . . ?
C17A Fe2 C18A 38.7(3) . . ?
C16A Fe2 P10 104.2(3) . . ?
C16A Fe2 P7 160.0(3) . . ?
C16A Fe2 P9 105.9(3) . . ?
C16A Fe2 P8 137.2(4) . . ?
C16A Fe2 C17A 39.8(4) . . ?
C16A Fe2 C20A 40.3(5) . . ?
C16A Fe2 C19A 66.6(4) . . ?
C16A Fe2 C18A 66.1(3) . . ?
C20A Fe2 P10 138.8(4) . . ?
C20A Fe2 P7 131.0(4) . . ?
C20A Fe2 P9 107.1(4) . . ?
C20A Fe2 P8 103.9(5) . . ?
C20A Fe2 C17A 67.1(5) . . ?
C20A Fe2 C19A 39.9(4) . . ?
C20A Fe2 C18A 66.5(4) . . ?
C19A Fe2 P10 164.9(3) . . ?
C19A Fe2 P7 96.8(3) . . ?
C19A Fe2 P9 138.4(3) . . ?
C19A Fe2 P8 101.8(3) . . ?
C19A Fe2 C18A 39.1(3) . . ?
C18A Fe2 P10 126.9(3) . . ?
C18A Fe2 P7 94.1(2) . . ?
C18A Fe2 P9 171.9(2) . . ?
C18A Fe2 P8 130.7(3) . . ?
C16B Fe2 P10 92.8(3) . . ?
C16B Fe2 P7 148.6(4) . . ?
C16B Fe2 P9 112.6(4) . . ?
C16B Fe2 P8 156.3(4) . . ?
C16B Fe2 C20B 38.6(4) . . ?
C20B Fe2 P10 111.9(4) . . ?
C20B Fe2 P7 158.5(4) . . ?
C20B Fe2 P9 96.1(3) . . ?
C20B Fe2 P8 118.5(4) . . ?
C19B Fe2 P10 150.8(6) . . ?
C19B Fe2 P7 119.3(5) . . ?
C19B Fe2 P9 113.4(7) . . ?
C19B Fe2 P8 98.9(6) . . ?
C19B Fe2 C16B 66.3(6) . . ?
C19B Fe2 C20B 39.3(6) . . ?
C18B Fe2 P10 150.6(5) . . ?
C18B Fe2 P7 96.4(5) . . ?
C18B Fe2 P9 152.8(6) . . ?
C18B Fe2 P8 113.7(5) . . ?
C18B Fe2 C16B 67.8(6) . . ?
C18B Fe2 C20B 66.8(6) . . ?
C18B Fe2 C19B 40.2(7) . . ?
C18B Fe2 C17B 41.9(6) . . ?
C17B Fe2 P10 109.3(5) . . ?
C17B Fe2 P7 110.6(4) . . ?
C17B Fe2 P9 151.1(5) . . ?
C17B Fe2 P8 153.8(6) . . ?
C17B Fe2 C16B 39.7(5) . . ?
C17B Fe2 C20B 66.4(5) . . ?
C17B Fe2 C19B 68.1(8) . . ?
P2 P1 P5 98.46(4) . . ?
C12 P1 P2 105.49(11) . . ?
C12 P1 P5 105.89(11) . . ?
C11 P1 P2 119.77(14) . . ?
C11 P1 P5 119.09(12) . . ?
C11 P1 C12 106.74(15) . . ?
P1 P2 Fe1 85.96(4) . . ?
P3 P2 Fe1 62.66(4) . . ?
P3 P2 P1 99.61(5) . . ?
P1 P5 Fe1 85.96(4) . . ?
P4 P5 Fe1 62.91(4) . . ?
P4 P5 P1 99.46(5) . . ?
P7 P6 P10 100.00(6) . . ?
C14 P6 P10 103.83(12) . . ?
C14 P6 P7 106.83(12) . . ?
C15 P6 P10 121.22(16) . . ?
C15 P6 P7 118.38(16) . . ?
C15 P6 C14 105.10(18) . . ?
P6 P10 Fe2 83.83(5) . . ?
P9 P10 Fe2 62.76(4) . . ?
P9 P10 P6 100.94(6) . . ?
P2 P3 Fe1 62.51(3) . . ?
P2 P3 P4 104.77(5) . . ?
P4 P3 Fe1 62.65(4) . . ?
P5 P4 Fe1 62.42(4) . . ?
P5 P4 P3 104.89(5) . . ?
P3 P4 Fe1 62.37(4) . . ?
P6 P7 Fe2 84.78(5) . . ?
P6 P7 P8 100.59(7) . . ?
P8 P7 Fe2 63.35(5) . . ?
P10 P9 Fe2 62.93(4) . . ?
P10 P9 P8 105.26(6) . . ?
P8 P9 Fe2 62.94(4) . . ?
P7 P8 Fe2 62.18(4) . . ?
P7 P8 P9 105.50(6) . . ?
P9 P8 Fe2 62.60(4) . . ?
C4 C5 Fe1 68.94(18) . . ?
C4 C5 C10 127.0(3) . . ?
C1 C5 Fe1 71.15(19) . . ?
C1 C5 C4 108.1(3) . . ?
C1 C5 C10 124.9(3) . . ?
C10 C5 Fe1 128.0(2) . . ?
C5 C4 Fe1 71.00(18) . . ?
C5 C4 C3 108.1(3) . . ?
C5 C4 C9 126.1(3) . . ?
C3 C4 Fe1 69.77(18) . . ?
C3 C4 C9 125.8(4) . . ?
C9 C4 Fe1 127.1(2) . . ?
P1 C12 H12A 108.6 . . ?
P1 C12 H12B 108.6 . . ?
H12A C12 H12B 107.5 . . ?
C13 C12 P1 114.8(2) . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
C5 C1 Fe1 69.37(18) . . ?
C5 C1 C2 108.1(3) . . ?
C5 C1 C6 125.9(4) . . ?
C2 C1 Fe1 69.1(2) . . ?
C2 C1 C6 126.0(4) . . ?
C6 C1 Fe1 128.3(2) . . ?
C1 C2 Fe1 71.27(19) . . ?
C1 C2 C7 125.1(4) . . ?
C3 C2 Fe1 69.27(19) . . ?
C3 C2 C1 108.5(3) . . ?
C3 C2 C7 126.4(4) . . ?
C7 C2 Fe1 126.9(3) . . ?
P6 C14 H14A 108.5 . . ?
P6 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C13 C14 P6 115.2(2) . . ?
C13 C14 H14A 108.5 . . ?
C13 C14 H14B 108.5 . . ?
P1 C11 H11A 109.5 . . ?
P1 C11 H11B 109.5 . . ?
P1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C3 Fe1 69.50(18) . . ?
C4 C3 C8 125.6(4) . . ?
C2 C3 Fe1 70.70(19) . . ?
C2 C3 C4 107.3(3) . . ?
C2 C3 C8 127.0(4) . . ?
C8 C3 Fe1 127.1(3) . . ?
C12 C13 C14 109.8(3) . . ?
C12 C13 H13A 109.7 . . ?
C12 C13 H13B 109.7 . . ?
C14 C13 H13A 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P6 C15 H15A 109.5 . . ?
P6 C15 H15B 109.5 . . ?
P6 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16A C17A Fe2 68.2(6) . . ?
C16A C17A C22A 124.3(13) . . ?
C18A C17A Fe2 71.5(6) . . ?
C18A C17A C16A 107.9(9) . . ?
C18A C17A C22A 127.7(14) . . ?
C22A C17A Fe2 128.7(6) . . ?
C17A C16A Fe2 72.0(6) . . ?
C17A C16A C20A 108.7(8) . . ?
C17A C16A C21A 127.6(12) . . ?
C20A C16A Fe2 70.7(6) . . ?
C20A C16A C21A 123.6(12) . . ?
C21A C16A Fe2 124.9(6) . . ?
C16A C20A Fe2 68.9(7) . . ?
C16A C20A C19A 106.6(11) . . ?
C16A C20A C25A 130.6(11) . . ?
C19A C20A Fe2 71.4(6) . . ?
C19A C20A C25A 122.7(14) . . ?
C25A C20A Fe2 127.5(9) . . ?
C20A C19A Fe2 68.8(8) . . ?
C20A C19A C24A 126.2(11) . . ?
C18A C19A Fe2 71.0(5) . . ?
C18A C19A C20A 108.2(12) . . ?
C18A C19A C24A 125.6(11) . . ?
C24A C19A Fe2 127.4(7) . . ?
C17A C18A Fe2 69.8(6) . . ?
C17A C18A C19A 108.6(10) . . ?
C17A C18A C23A 125.5(11) . . ?
C19A C18A Fe2 70.0(5) . . ?
C19A C18A C23A 125.7(10) . . ?
C23A C18A Fe2 129.7(5) . . ?
C18A C23A H23A 109.5 . . ?
C18A C23A H23B 109.5 . . ?
C18A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C19A C24A H24A 109.5 . . ?
C19A C24A H24B 109.5 . . ?
C19A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C20A C25A H25A 109.5 . . ?
C20A C25A H25B 109.5 . . ?
C20A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C16A C21A H21A 109.5 . . ?
C16A C21A H21B 109.5 . . ?
C16A C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C17A C22A H22A 109.5 . . ?
C17A C22A H22B 109.5 . . ?
C17A C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20B C16B Fe2 70.9(8) . . ?
C20B C16B C17B 108.2(14) . . ?
C20B C16B C21B 124.0(15) . . ?
C17B C16B Fe2 67.3(8) . . ?
C17B C16B C21B 127.7(14) . . ?
C21B C16B Fe2 131.0(7) . . ?
C16B C20B Fe2 70.5(7) . . ?
C16B C20B C19B 108.9(17) . . ?
C16B C20B C25B 127.8(16) . . ?
C19B C20B Fe2 68.0(11) . . ?
C19B C20B C25B 123.2(16) . . ?
C25B C20B Fe2 131.0(8) . . ?
C20B C19B Fe2 72.7(9) . . ?
C20B C19B C24B 125(2) . . ?
C18B C19B Fe2 68.0(11) . . ?
C18B C19B C20B 108.4(18) . . ?
C18B C19B C24B 126.5(17) . . ?
C24B C19B Fe2 127.6(14) . . ?
C19B C18B Fe2 71.8(10) . . ?
C19B C18B C17B 107.4(14) . . ?
C19B C18B C23B 125.4(19) . . ?
C17B C18B Fe2 70.2(9) . . ?
C17B C18B C23B 127.1(18) . . ?
C23B C18B Fe2 126.4(12) . . ?
C16B C17B Fe2 73.0(7) . . ?
C16B C17B C18B 107.1(12) . . ?
C16B C17B C22B 125.0(17) . . ?
C18B C17B Fe2 67.9(8) . . ?
C18B C17B C22B 127.6(17) . . ?
C22B C17B Fe2 128.5(10) . . ?
C17B C22B H22D 109.5 . . ?
C17B C22B H22E 109.5 . . ?
C17B C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C18B C23B H23D 109.5 . . ?
C18B C23B H23E 109.5 . . ?
C18B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C19B C24B H24D 109.5 . . ?
C19B C24B H24E 109.5 . . ?
C19B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C20B C25B H25D 109.5 . . ?
C20B C25B H25E 109.5 . . ?
C20B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C16B C21B H21D 109.5 . . ?
C16B C21B H21E 109.5 . . ?
C16B C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 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
Fe1 C5 C4 C3 60.2(2) . . . . ?
Fe1 C5 C4 C9 -122.6(3) . . . . ?
Fe1 C5 C1 C2 -58.4(2) . . . . ?
Fe1 C5 C1 C6 123.1(3) . . . . ?
Fe1 C4 C3 C2 60.9(2) . . . . ?
Fe1 C4 C3 C8 -121.6(4) . . . . ?
Fe1 C1 C2 C3 -59.5(2) . . . . ?
Fe1 C1 C2 C7 122.5(4) . . . . ?
Fe1 C2 C3 C4 -60.1(2) . . . . ?
Fe1 C2 C3 C8 122.4(4) . . . . ?
Fe2 C17A C16A C20A 61.5(8) . . . . ?
Fe2 C17A C16A C21A -120.5(9) . . . . ?
Fe2 C17A C18A C19A -59.4(6) . . . . ?
Fe2 C17A C18A C23A 125.0(7) . . . . ?
Fe2 C16A C20A C19A 61.8(8) . . . . ?
Fe2 C16A C20A C25A -121.9(14) . . . . ?
Fe2 C20A C19A C18A 60.3(7) . . . . ?
Fe2 C20A C19A C24A -121.6(10) . . . . ?
Fe2 C19A C18A C17A 59.3(6) . . . . ?
Fe2 C19A C18A C23A -125.1(8) . . . . ?
Fe2 C16B C20B C19B 57.2(12) . . . . ?
Fe2 C16B C20B C25B -127.3(12) . . . . ?
Fe2 C16B C17B C18B -59.6(10) . . . . ?
Fe2 C16B C17B C22B 125.5(15) . . . . ?
Fe2 C20B C19B C18B 58.8(13) . . . . ?
Fe2 C20B C19B C24B -124(2) . . . . ?
Fe2 C19B C18B C17B 61.5(11) . . . . ?
Fe2 C19B C18B C23B -122.2(17) . . . . ?
Fe2 C18B C17B C16B 62.9(10) . . . . ?
Fe2 C18B C17B C22B -122.3(15) . . . . ?
P1 C12 C13 C14 166.7(2) . . . . ?
P2 P1 C12 C13 173.9(2) . . . . ?
P5 P1 C12 C13 -82.3(2) . . . . ?
P6 C14 C13 C12 175.7(2) . . . . ?
P10 P6 C14 C13 150.4(2) . . . . ?
P7 P6 C14 C13 45.2(3) . . . . ?
C5 C4 C3 Fe1 -61.0(2) . . . . ?
C5 C4 C3 C2 -0.1(4) . . . . ?
C5 C4 C3 C8 177.4(3) . . . . ?
C5 C1 C2 Fe1 58.6(2) . . . . ?
C5 C1 C2 C3 -0.9(4) . . . . ?
C5 C1 C2 C7 -178.9(3) . . . . ?
C4 C5 C1 Fe1 59.3(2) . . . . ?
C4 C5 C1 C2 0.9(4) . . . . ?
C4 C5 C1 C6 -177.6(3) . . . . ?
C1 C5 C4 Fe1 -60.7(2) . . . . ?
C1 C5 C4 C3 -0.5(4) . . . . ?
C1 C5 C4 C9 176.7(3) . . . . ?
C1 C2 C3 Fe1 60.7(2) . . . . ?
C1 C2 C3 C4 0.6(4) . . . . ?
C1 C2 C3 C8 -176.9(3) . . . . ?
C11 P1 C12 C13 45.5(3) . . . . ?
C10 C5 C4 Fe1 122.4(3) . . . . ?
C10 C5 C4 C3 -177.4(3) . . . . ?
C10 C5 C4 C9 -0.2(5) . . . . ?
C10 C5 C1 Fe1 -123.8(3) . . . . ?
C10 C5 C1 C2 177.8(3) . . . . ?
C10 C5 C1 C6 -0.7(5) . . . . ?
C15 P6 C14 C13 -81.3(3) . . . . ?
C9 C4 C3 Fe1 121.8(3) . . . . ?
C9 C4 C3 C2 -177.3(3) . . . . ?
C9 C4 C3 C8 0.2(6) . . . . ?
C6 C1 C2 Fe1 -122.9(3) . . . . ?
C6 C1 C2 C3 177.6(3) . . . . ?
C6 C1 C2 C7 -0.5(6) . . . . ?
C7 C2 C3 Fe1 -121.2(4) . . . . ?
C7 C2 C3 C4 178.6(3) . . . . ?
C7 C2 C3 C8 1.2(6) . . . . ?
C17A C16A C20A Fe2 -62.3(7) . . . . ?
C17A C16A C20A C19A -0.5(13) . . . . ?
C17A C16A C20A C25A 175.8(12) . . . . ?
C16A C17A C18A Fe2 58.7(7) . . . . ?
C16A C17A C18A C19A -0.7(10) . . . . ?
C16A C17A C18A C23A -176.3(7) . . . . ?
C16A C20A C19A Fe2 -60.2(8) . . . . ?
C16A C20A C19A C18A 0.0(13) . . . . ?
C16A C20A C19A C24A 178.2(9) . . . . ?
C20A C19A C18A Fe2 -58.9(8) . . . . ?
C20A C19A C18A C17A 0.4(11) . . . . ?
C20A C19A C18A C23A 176.0(9) . . . . ?
C18A C17A C16A Fe2 -60.7(7) . . . . ?
C18A C17A C16A C20A 0.7(12) . . . . ?
C18A C17A C16A C21A 178.7(8) . . . . ?
C24A C19A C18A Fe2 122.9(9) . . . . ?
C24A C19A C18A C17A -177.8(9) . . . . ?
C24A C19A C18A C23A -2.2(14) . . . . ?
C25A C20A C19A Fe2 123.1(13) . . . . ?
C25A C20A C19A C18A -176.6(10) . . . . ?
C25A C20A C19A C24A 1.6(19) . . . . ?
C21A C16A C20A Fe2 119.6(9) . . . . ?
C21A C16A C20A C19A -178.5(9) . . . . ?
C21A C16A C20A C25A -2(2) . . . . ?
C22A C17A C16A Fe2 122.9(9) . . . . ?
C22A C17A C16A C20A -175.7(10) . . . . ?
C22A C17A C16A C21A 2.3(15) . . . . ?
C22A C17A C18A Fe2 -125.1(10) . . . . ?
C22A C17A C18A C19A 175.5(9) . . . . ?
C22A C17A C18A C23A -0.1(15) . . . . ?
C16B C20B C19B Fe2 -58.7(10) . . . . ?
C16B C20B C19B C18B 0(2) . . . . ?
C16B C20B C19B C24B 177.0(16) . . . . ?
C20B C16B C17B Fe2 59.3(9) . . . . ?
C20B C16B C17B C18B -0.3(15) . . . . ?
C20B C16B C17B C22B -175.2(12) . . . . ?
C20B C19B C18B Fe2 -61.8(13) . . . . ?
C20B C19B C18B C17B 0(2) . . . . ?
C20B C19B C18B C23B 176.0(15) . . . . ?
C19B C18B C17B Fe2 -62.5(13) . . . . ?
C19B C18B C17B C16B 0.4(18) . . . . ?
C19B C18B C17B C22B 175.1(15) . . . . ?
C17B C16B C20B Fe2 -57.1(9) . . . . ?
C17B C16B C20B C19B 0.1(16) . . . . ?
C17B C16B C20B C25B 175.6(11) . . . . ?
C23B C18B C17B Fe2 121.2(18) . . . . ?
C23B C18B C17B C16B -175.8(15) . . . . ?
C23B C18B C17B C22B -1(3) . . . . ?
C24B C19B C18B Fe2 121(2) . . . . ?
C24B C19B C18B C17B -177.2(17) . . . . ?
C24B C19B C18B C23B -1(3) . . . . ?
C25B C20B C19B Fe2 125.6(12) . . . . ?
C25B C20B C19B C18B -175.6(13) . . . . ?
C25B C20B C19B C24B 1(3) . . . . ?
C21B C16B C20B Fe2 127.2(11) . . . . ?
C21B C16B C20B C19B -175.6(12) . . . . ?
C21B C16B C20B C25B -0.2(19) . . . . ?
C21B C16B C17B Fe2 -125.1(11) . . . . ?
C21B C16B C17B C18B 175.2(11) . . . . ?
C21B C16B C17B C22B 0(2) . . . . ?

_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 3.885
_oxdiff_exptl_absorpt_empirical_full_min 0.442
####################################################################### 
# 
# 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_mp_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2247956'
loop_
_audit_author_name
_audit_author_address
'Manfred Scheer'
;University of Regensburg
Germany
;
_audit_update_record             
;
2023-03-11 deposited with the CCDC.	2023-06-14 downloaded from the CCDC.
;
_audit_creation_date             2022-02-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H27 Br2 Fe N2 P5 Zn'
_chemical_formula_sum            'C18 H27 Br2 Fe N2 P5 Zn'
_chemical_formula_weight         707.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H15FeP5C6H12CNZnBr2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.1798(6)
_cell_length_b                   9.3717(3)
_cell_length_c                   14.2681(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.165(3)
_cell_angle_gamma                90
_cell_volume                     2647.30(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6847
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      72.9800
_cell_measurement_theta_min      4.4620
_shelx_estimated_absorpt_T_max   0.779
_shelx_estimated_absorpt_T_min   0.347
_exptl_absorpt_coefficient_mu    11.978
_exptl_absorpt_correction_T_max  0.818
_exptl_absorpt_correction_T_min  0.448
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.83a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1400
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 5 4 0.0161
3 -6 3 0.0353
-11 3 4 0.0219
-10 -2 -4 0.0239
12 0 3 0.0122
13 0 -2 0.0090
-12 -1 -1 0.0168
13 0 0 0.0045
12 1 1 0.0037
-1 -1 -9 0.0416
0 3 -8 0.0446

_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.022
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.2712 5.4859 3.9027 0.0556 0.4519 0.8903
2.5809 -5.5575 2.8727 -0.1211 -0.9386 -0.3229
-11.1925 2.7819 3.7662 -0.7046 0.4282 0.5659
-9.5967 -1.5567 -4.4217 -0.6995 0.4298 -0.5710
11.6312 0.4345 2.5404 0.8126 -0.4978 0.3029
13.0666 0.3740 -2.0915 0.9688 -0.2309 -0.0903
-12.1377 -1.2753 -1.1786 -0.9060 0.3206 -0.2766
12.9114 -0.2991 -0.3002 0.9031 -0.4294 -0.0089
12.3429 1.1229 0.8524 0.9172 -0.3226 0.2339
-0.7184 -0.8894 -8.8809 0.0164 0.5318 -0.8467
-0.3814 3.1384 -7.7295 0.2203 0.9176 -0.3308

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9190
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.907
_diffrn_reflns_theta_min         4.467
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     29.00  91.00   0.50    7.50    --   65.15-125.00-120.00  124
  2  ω     24.00  81.00   0.50    7.50    --   65.15-125.00  90.00  114
  3  ω    -94.00 -30.00   0.50    7.50    --  -67.60 125.00 -90.00  128
  4  ω   -109.00 -42.00   0.50    7.50    --  -67.60 -15.00 -60.00  134
  5  ω   -110.00 -52.00   0.50    7.50    --  -67.60 -15.00-180.00  116
  6  ω     35.00  85.00   0.50    7.50    --   76.95-125.00 -60.00  100
  7  ω     49.00 112.00   0.50    7.50    --   76.95   0.00  90.00  126
  8  ω     44.00 110.00   0.50    7.50    --   76.95   0.00-150.00  132
  9  ω     35.00  80.00   0.50    7.50    --   76.95-125.00 -90.00   90
 10  ω     37.00 103.00   0.50    7.50    --   76.95-125.00  90.00  132
 11  ω     35.00  76.00   0.50    7.50    --   76.95-125.00 -30.00   82
 12  ω     55.00 118.00   0.50    7.50    --   76.95  15.00 150.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0707743000
_diffrn_orient_matrix_UB_12      0.0482546000
_diffrn_orient_matrix_UB_13      -0.0124039000
_diffrn_orient_matrix_UB_21      -0.0321225000
_diffrn_orient_matrix_UB_22      0.1182477000
_diffrn_orient_matrix_UB_23      -0.0691213000
_diffrn_orient_matrix_UB_31      0.0036802000
_diffrn_orient_matrix_UB_32      0.1035835000
_diffrn_orient_matrix_UB_33      0.0846721000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7281
_reflns_number_total             9190
_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 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_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    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.909
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         9190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0912P)²+2.4232P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1533
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6323(12)
 0.3677(12)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C00B(H00A,H00B), C00H(H00F,H00G), C00I(H00H,H00I), C00L(H00J,H00K), C00N(H00O,
 H00P), C00O(H00Q,H00R)
3.b Idealised Me refined as rotating group:
 C00G(H00C,H00D,H00E), C00M(H00L,H00M,H00N), C00P(H00S,H00T,H00U), C00R(H00V,
 H00W,H00X), C00T(H00Y,H,HA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.07321(3) 1.16471(9) 0.80831(6) 0.0308(2) Uani 1 1 d . . . . .
Br02 Br 0.21423(4) 0.88153(9) 0.94905(5) 0.0314(2) Uani 1 1 d . . . . .
Zn03 Zn 0.15742(4) 0.99147(10) 0.80679(6) 0.0254(2) Uani 1 1 d . . . . .
Fe04 Fe 0.35098(5) 0.11946(12) 0.71924(8) 0.0201(2) Uani 1 1 d . . . . .
P005 P 0.30014(9) 0.2416(2) 0.83132(11) 0.0289(4) Uani 1 1 d . . . . .
P006 P 0.31880(8) 0.2919(2) 0.60128(12) 0.0264(4) Uani 1 1 d . . . . .
P007 P 0.24110(8) 0.1023(2) 0.72863(12) 0.0235(4) Uani 1 1 d . . . . .
P008 P 0.35273(9) 0.3672(2) 0.74392(14) 0.0288(4) Uani 1 1 d . . . . .
P009 P 0.21533(8) 0.2325(2) 0.60355(11) 0.0243(4) Uani 1 1 d . . . . .
N00A N 0.1176(3) 0.8205(7) 0.7249(4) 0.0280(13) Uani 1 1 d . . . . .
C00B C 0.1562(3) 0.4806(8) 0.6607(5) 0.0261(14) Uani 1 1 d . . . . .
H00A H 0.196331 0.535162 0.650978 0.031 Uiso 1 1 calc R U . . .
H00B H 0.164042 0.447341 0.727780 0.031 Uiso 1 1 calc R U . . .
C00C C 0.4512(3) 0.0714(8) 0.7781(5) 0.0264(15) Uani 1 1 d . . . . .
C00D C 0.4081(3) -0.0285(8) 0.8114(5) 0.0234(14) Uani 1 1 d . . . . .
N00E N 0.0168(4) -0.2501(9) 0.4408(5) 0.051(2) Uani 1 1 d . . . . .
C00F C 0.4394(3) 0.0632(8) 0.6758(5) 0.0249(14) Uani 1 1 d . . . . .
C00G C 0.5029(4) 0.1641(9) 0.8386(5) 0.0351(18) Uani 1 1 d . . . . .
H00C H 0.508692 0.251970 0.803772 0.053 Uiso 1 1 calc R U . . .
H00D H 0.546074 0.113035 0.853531 0.053 Uiso 1 1 calc R U . . .
H00E H 0.487918 0.187961 0.897991 0.053 Uiso 1 1 calc R U . . .
C00H C 0.1907(3) 0.1140(8) 0.5012(5) 0.0277(15) Uani 1 1 d . . . . .
H00F H 0.178952 0.172208 0.442472 0.033 Uiso 1 1 calc R U . . .
H00G H 0.229699 0.053070 0.494952 0.033 Uiso 1 1 calc R U . . .
C00I C 0.1447(3) 0.3543(8) 0.5933(5) 0.0266(15) Uani 1 1 d . . . . .
H00H H 0.133863 0.390455 0.526942 0.032 Uiso 1 1 calc R U . . .
H00I H 0.104919 0.300606 0.605233 0.032 Uiso 1 1 calc R U . . .
C00J C 0.1054(3) 0.7148(9) 0.6881(5) 0.0291(16) Uani 1 1 d . . . . .
C00K C 0.3883(3) -0.0436(8) 0.6465(5) 0.0256(14) Uani 1 1 d . . . . .
C00L C 0.1035(4) -0.0567(9) 0.4141(5) 0.0325(16) Uani 1 1 d . . . . .
H00J H 0.082332 0.014307 0.366133 0.039 Uiso 1 1 calc R U . . .
H00K H 0.141264 -0.102451 0.390338 0.039 Uiso 1 1 calc R U . . .
C00M C 0.4056(4) -0.0554(9) 0.9146(5) 0.0349(17) Uani 1 1 d . . . . .
H00L H 0.420937 0.030067 0.952256 0.052 Uiso 1 1 calc R U . . .
H00M H 0.435219 -0.135800 0.938330 0.052 Uiso 1 1 calc R U . . .
H00N H 0.359212 -0.077861 0.920550 0.052 Uiso 1 1 calc R U . . .
C00N C 0.0932(3) 0.5757(9) 0.6397(5) 0.0325(16) Uani 1 1 d . . . . .
H00O H 0.079969 0.590938 0.569935 0.039 Uiso 1 1 calc R U . . .
H00P H 0.055325 0.526891 0.661485 0.039 Uiso 1 1 calc R U . . .
C00O C 0.1305(4) 0.0183(9) 0.5098(5) 0.0348(17) Uani 1 1 d . . . . .
H00Q H 0.094245 0.076836 0.528216 0.042 Uiso 1 1 calc R U . . .
H00R H 0.144747 -0.053978 0.560242 0.042 Uiso 1 1 calc R U . . .
C00P C 0.4768(4) 0.1438(9) 0.6127(6) 0.0388(19) Uani 1 1 d . . . . .
H00S H 0.448993 0.150883 0.548505 0.058 Uiso 1 1 calc R U . . .
H00T H 0.518966 0.093713 0.609420 0.058 Uiso 1 1 calc R U . . .
H00U H 0.487231 0.239722 0.638728 0.058 Uiso 1 1 calc R U . . .
C00Q C 0.0537(4) -0.1646(10) 0.4268(6) 0.0382(19) Uani 1 1 d . . . . .
C00R C 0.3211(4) -0.2201(9) 0.7351(6) 0.0382(18) Uani 1 1 d . . . . .
H00V H 0.299822 -0.207758 0.790703 0.057 Uiso 1 1 calc R U . . .
H00W H 0.345638 -0.310905 0.740412 0.057 Uiso 1 1 calc R U . . .
H00X H 0.286337 -0.220096 0.676718 0.057 Uiso 1 1 calc R U . . .
C00S C 0.3694(3) -0.1003(8) 0.7312(5) 0.0271(15) Uani 1 1 d . . . . .
C00T C 0.3642(4) -0.0931(9) 0.5451(5) 0.0371(18) Uani 1 1 d . . . . .
H00Y H 0.320548 -0.141218 0.539783 0.056 Uiso 1 1 calc R U . . .
H H 0.397245 -0.159646 0.527499 0.056 Uiso 1 1 calc R U . . .
HA H 0.359285 -0.010628 0.502084 0.056 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
Br01 Zn03 2.3533(12) . ?
Br02 Zn03 2.3653(12) . ?
Zn03 P007 2.4296(18) 1_565 ?
Zn03 N00A 2.053(6) . ?
Fe04 P005 2.357(2) . ?
Fe04 P006 2.333(2) . ?
Fe04 P007 2.2528(18) . ?
Fe04 P008 2.347(2) . ?
Fe04 C00C 2.083(7) . ?
Fe04 C00D 2.096(6) . ?
Fe04 C00F 2.067(6) . ?
Fe04 C00K 2.070(7) . ?
Fe04 C00S 2.093(7) . ?
P005 P007 2.143(3) . ?
P005 P008 2.140(3) . ?
P006 P008 2.137(3) . ?
P006 P009 2.168(2) . ?
P007 P009 2.141(2) . ?
P009 C00H 1.825(7) . ?
P009 C00I 1.809(7) . ?
N00A C00J 1.125(10) . ?
C00B H00A 0.9900 . ?
C00B H00B 0.9900 . ?
C00B C00I 1.514(10) . ?
C00B C00N 1.534(9) . ?
C00C C00D 1.422(10) . ?
C00C C00F 1.435(9) . ?
C00C C00G 1.497(10) . ?
C00D C00M 1.504(9) . ?
C00D C00S 1.424(10) . ?
N00E C00Q 1.138(11) . ?
C00F C00K 1.440(10) . ?
C00F C00P 1.488(10) . ?
C00G H00C 0.9800 . ?
C00G H00D 0.9800 . ?
C00G H00E 0.9800 . ?
C00H H00F 0.9900 . ?
C00H H00G 0.9900 . ?
C00H C00O 1.533(10) . ?
C00I H00H 0.9900 . ?
C00I H00I 0.9900 . ?
C00J C00N 1.474(11) . ?
C00K C00S 1.437(10) . ?
C00K C00T 1.507(10) . ?
C00L H00J 0.9900 . ?
C00L H00K 0.9900 . ?
C00L C00O 1.539(10) . ?
C00L C00Q 1.460(11) . ?
C00M H00L 0.9800 . ?
C00M H00M 0.9800 . ?
C00M H00N 0.9800 . ?
C00N H00O 0.9900 . ?
C00N H00P 0.9900 . ?
C00O H00Q 0.9900 . ?
C00O H00R 0.9900 . ?
C00P H00S 0.9800 . ?
C00P H00T 0.9800 . ?
C00P H00U 0.9800 . ?
C00R H00V 0.9800 . ?
C00R H00W 0.9800 . ?
C00R H00X 0.9800 . ?
C00R C00S 1.494(10) . ?
C00T H00Y 0.9800 . ?
C00T H 0.9800 . ?
C00T HA 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br01 Zn03 Br02 121.57(5) . . ?
Br01 Zn03 P007 106.06(6) . 1_565 ?
Br02 Zn03 P007 108.40(6) . 1_565 ?
N00A Zn03 Br01 109.88(18) . . ?
N00A Zn03 Br02 102.69(18) . . ?
N00A Zn03 P007 107.60(17) . 1_565 ?
P006 Fe04 P005 93.22(7) . . ?
P006 Fe04 P008 54.34(7) . . ?
P007 Fe04 P005 55.36(7) . . ?
P007 Fe04 P006 87.29(7) . . ?
P007 Fe04 P008 92.76(8) . . ?
P008 Fe04 P005 54.12(7) . . ?
C00C Fe04 P005 110.3(2) . . ?
C00C Fe04 P006 123.6(2) . . ?
C00C Fe04 P007 148.3(2) . . ?
C00C Fe04 P008 99.7(2) . . ?
C00C Fe04 C00D 39.8(3) . . ?
C00C Fe04 C00S 67.2(3) . . ?
C00D Fe04 P005 98.86(19) . . ?
C00D Fe04 P006 162.43(18) . . ?
C00D Fe04 P007 110.07(18) . . ?
C00D Fe04 P008 124.7(2) . . ?
C00F Fe04 P005 147.3(2) . . ?
C00F Fe04 P006 95.5(2) . . ?
C00F Fe04 P007 156.3(2) . . ?
C00F Fe04 P008 108.0(2) . . ?
C00F Fe04 C00C 40.4(2) . . ?
C00F Fe04 C00D 67.6(3) . . ?
C00F Fe04 C00K 40.7(3) . . ?
C00F Fe04 C00S 67.9(3) . . ?
C00K Fe04 P005 161.3(2) . . ?
C00K Fe04 P006 103.1(2) . . ?
C00K Fe04 P007 115.8(2) . . ?
C00K Fe04 P008 144.0(2) . . ?
C00K Fe04 C00C 67.9(3) . . ?
C00K Fe04 C00D 67.5(3) . . ?
C00K Fe04 C00S 40.4(3) . . ?
C00S Fe04 P005 121.1(2) . . ?
C00S Fe04 P006 139.5(2) . . ?
C00S Fe04 P007 94.93(19) . . ?
C00S Fe04 P008 164.4(2) . . ?
C00S Fe04 C00D 39.7(3) . . ?
P007 P005 Fe04 59.86(7) . . ?
P008 P005 Fe04 62.72(8) . . ?
P008 P005 P007 102.09(9) . . ?
P008 P006 Fe04 63.17(8) . . ?
P008 P006 P009 101.68(10) . . ?
P009 P006 Fe04 86.88(8) . . ?
Fe04 P007 Zn03 146.87(9) . 1_545 ?
P005 P007 Zn03 106.87(9) . 1_545 ?
P005 P007 Fe04 64.78(7) . . ?
P009 P007 Zn03 123.22(9) . 1_545 ?
P009 P007 Fe04 89.59(8) . . ?
P009 P007 P005 103.64(10) . . ?
P005 P008 Fe04 63.16(8) . . ?
P006 P008 Fe04 62.49(8) . . ?
P006 P008 P005 105.65(10) . . ?
P007 P009 P006 94.57(9) . . ?
C00H P009 P006 105.0(2) . . ?
C00H P009 P007 107.7(3) . . ?
C00I P009 P006 125.6(3) . . ?
C00I P009 P007 119.1(2) . . ?
C00I P009 C00H 103.4(3) . . ?
C00J N00A Zn03 168.0(6) . . ?
H00A C00B H00B 108.4 . . ?
C00I C00B H00A 110.1 . . ?
C00I C00B H00B 110.1 . . ?
C00I C00B C00N 108.1(6) . . ?
C00N C00B H00A 110.1 . . ?
C00N C00B H00B 110.1 . . ?
C00D C00C Fe04 70.6(4) . . ?
C00D C00C C00F 108.2(6) . . ?
C00D C00C C00G 126.4(6) . . ?
C00F C00C Fe04 69.2(4) . . ?
C00F C00C C00G 125.3(6) . . ?
C00G C00C Fe04 128.4(5) . . ?
C00C C00D Fe04 69.6(4) . . ?
C00C C00D C00M 125.2(7) . . ?
C00C C00D C00S 108.5(6) . . ?
C00M C00D Fe04 127.4(5) . . ?
C00S C00D Fe04 70.0(4) . . ?
C00S C00D C00M 126.3(7) . . ?
C00C C00F Fe04 70.4(4) . . ?
C00C C00F C00K 107.5(6) . . ?
C00C C00F C00P 125.7(7) . . ?
C00K C00F Fe04 69.7(4) . . ?
C00K C00F C00P 126.6(6) . . ?
C00P C00F Fe04 128.4(6) . . ?
C00C C00G H00C 109.5 . . ?
C00C C00G H00D 109.5 . . ?
C00C C00G H00E 109.5 . . ?
H00C C00G H00D 109.5 . . ?
H00C C00G H00E 109.5 . . ?
H00D C00G H00E 109.5 . . ?
P009 C00H H00F 109.0 . . ?
P009 C00H H00G 109.0 . . ?
H00F C00H H00G 107.8 . . ?
C00O C00H P009 112.9(5) . . ?
C00O C00H H00F 109.0 . . ?
C00O C00H H00G 109.0 . . ?
P009 C00I H00H 108.5 . . ?
P009 C00I H00I 108.5 . . ?
C00B C00I P009 114.9(5) . . ?
C00B C00I H00H 108.5 . . ?
C00B C00I H00I 108.5 . . ?
H00H C00I H00I 107.5 . . ?
N00A C00J C00N 177.0(7) . . ?
C00F C00K Fe04 69.5(4) . . ?
C00F C00K C00T 124.9(6) . . ?
C00S C00K Fe04 70.7(4) . . ?
C00S C00K C00F 107.7(6) . . ?
C00S C00K C00T 127.2(7) . . ?
C00T C00K Fe04 128.9(5) . . ?
H00J C00L H00K 108.2 . . ?
C00O C00L H00J 109.7 . . ?
C00O C00L H00K 109.7 . . ?
C00Q C00L H00J 109.7 . . ?
C00Q C00L H00K 109.7 . . ?
C00Q C00L C00O 109.9(6) . . ?
C00D C00M H00L 109.5 . . ?
C00D C00M H00M 109.5 . . ?
C00D C00M H00N 109.5 . . ?
H00L C00M H00M 109.5 . . ?
H00L C00M H00N 109.5 . . ?
H00M C00M H00N 109.5 . . ?
C00B C00N H00O 109.3 . . ?
C00B C00N H00P 109.3 . . ?
C00J C00N C00B 111.4(6) . . ?
C00J C00N H00O 109.3 . . ?
C00J C00N H00P 109.3 . . ?
H00O C00N H00P 108.0 . . ?
C00H C00O C00L 110.3(6) . . ?
C00H C00O H00Q 109.6 . . ?
C00H C00O H00R 109.6 . . ?
C00L C00O H00Q 109.6 . . ?
C00L C00O H00R 109.6 . . ?
H00Q C00O H00R 108.1 . . ?
C00F C00P H00S 109.5 . . ?
C00F C00P H00T 109.5 . . ?
C00F C00P H00U 109.5 . . ?
H00S C00P H00T 109.5 . . ?
H00S C00P H00U 109.5 . . ?
H00T C00P H00U 109.5 . . ?
N00E C00Q C00L 176.8(9) . . ?
H00V C00R H00W 109.5 . . ?
H00V C00R H00X 109.5 . . ?
H00W C00R H00X 109.5 . . ?
C00S C00R H00V 109.5 . . ?
C00S C00R H00W 109.5 . . ?
C00S C00R H00X 109.5 . . ?
C00D C00S Fe04 70.3(4) . . ?
C00D C00S C00K 108.0(6) . . ?
C00D C00S C00R 125.8(7) . . ?
C00K C00S Fe04 68.9(4) . . ?
C00K C00S C00R 126.1(7) . . ?
C00R C00S Fe04 129.5(5) . . ?
C00K C00T H00Y 109.5 . . ?
C00K C00T H 109.5 . . ?
C00K C00T HA 109.5 . . ?
H00Y C00T H 109.5 . . ?
H00Y C00T HA 109.5 . . ?
H C00T HA 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
Fe04 C00C C00D C00M -122.0(7) . . . . ?
Fe04 C00C C00D C00S 59.4(5) . . . . ?
Fe04 C00C C00F C00K -60.1(5) . . . . ?
Fe04 C00C C00F C00P 123.8(8) . . . . ?
Fe04 C00D C00S C00K 58.8(5) . . . . ?
Fe04 C00D C00S C00R -125.0(7) . . . . ?
Fe04 C00F C00K C00S -60.7(5) . . . . ?
Fe04 C00F C00K C00T 123.9(7) . . . . ?
Fe04 C00K C00S C00D -59.6(5) . . . . ?
Fe04 C00K C00S C00R 124.2(7) . . . . ?
P006 P009 C00H C00O 159.1(5) . . . . ?
P006 P009 C00I C00B -50.8(6) . . . . ?
P007 P009 C00H C00O 59.2(6) . . . . ?
P007 P009 C00I C00B 70.0(6) . . . . ?
P009 C00H C00O C00L 168.9(5) . . . . ?
C00C C00D C00S Fe04 -59.2(5) . . . . ?
C00C C00D C00S C00K -0.4(8) . . . . ?
C00C C00D C00S C00R 175.8(7) . . . . ?
C00C C00F C00K Fe04 60.5(5) . . . . ?
C00C C00F C00K C00S -0.2(8) . . . . ?
C00C C00F C00K C00T -175.6(6) . . . . ?
C00D C00C C00F Fe04 60.0(5) . . . . ?
C00D C00C C00F C00K -0.1(8) . . . . ?
C00D C00C C00F C00P -176.2(7) . . . . ?
C00F C00C C00D Fe04 -59.1(5) . . . . ?
C00F C00C C00D C00M 178.9(6) . . . . ?
C00F C00C C00D C00S 0.3(8) . . . . ?
C00F C00K C00S Fe04 60.0(5) . . . . ?
C00F C00K C00S C00D 0.3(8) . . . . ?
C00F C00K C00S C00R -175.9(7) . . . . ?
C00G C00C C00D Fe04 124.0(8) . . . . ?
C00G C00C C00D C00M 2.0(11) . . . . ?
C00G C00C C00D C00S -176.6(7) . . . . ?
C00G C00C C00F Fe04 -123.0(7) . . . . ?
C00G C00C C00F C00K 176.9(7) . . . . ?
C00G C00C C00F C00P 0.7(12) . . . . ?
C00H P009 C00I C00B -170.6(5) . . . . ?
C00I P009 C00H C00O -67.8(6) . . . . ?
C00I C00B C00N C00J -168.4(6) . . . . ?
C00M C00D C00S Fe04 122.3(7) . . . . ?
C00M C00D C00S C00K -178.9(6) . . . . ?
C00M C00D C00S C00R -2.7(11) . . . . ?
C00N C00B C00I P009 177.5(5) . . . . ?
C00P C00F C00K Fe04 -123.4(7) . . . . ?
C00P C00F C00K C00S 175.9(7) . . . . ?
C00P C00F C00K C00T 0.5(12) . . . . ?
C00Q C00L C00O C00H 170.8(7) . . . . ?
C00T C00K C00S Fe04 -124.7(7) . . . . ?
C00T C00K C00S C00D 175.7(7) . . . . ?
C00T C00K C00S C00R -0.5(11) . . . . ?

_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 2.235
_oxdiff_exptl_absorpt_empirical_full_min 0.423
_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 0.6323(12) 8580 7837 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.3677(12) 8628 7837 nmt 1.0002 0.0001 0.5458 0.0002 -0.9993 0.0003 -0.0004
0.0004 -1.0006

_twin_special_details            
;
Component 2 rotated by 179.9845° 
around [1.00 0.00 -0.00] (reciprocal) or [0.96 0.01 0.27] (direct)
;
