# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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#######################################################################

data_Compound_3
_database_code_depnum_ccdc_archive 'CCDC 1902394'
loop_
_audit_author_name
_audit_author_address
'HELENE CATTEY'
;University of Burgundy
France
;
_audit_update_record             
;
2019-03-11 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;


_symmetry_space_group_name_hall  '-P 2yn'

_audit_creation_date             2016-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H65 B Fe P2'
_chemical_formula_sum            'C60 H65 B Fe P2'
_chemical_formula_weight         914.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/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                   14.0236(5)
_cell_length_b                   19.7055(5)
_cell_length_c                   18.3538(6)
_cell_angle_alpha                90
_cell_angle_beta                 99.8570(10)
_cell_angle_gamma                90
_cell_volume                     4997.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    44900
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30301
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         2.478
_diffrn_ambient_temperature      115
_diffrn_detector                 'CCD Plate'
_diffrn_detector_area_resol_mean 9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa Apex II'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-180'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9473
_reflns_number_total             11419
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS-2013 (Sheldrick, 2013)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         11419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0465
_refine_ls_restrained_S_all      1.093
_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)+(0.0153P)²+6.5678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.1008
_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 Me refined with riding coordinates:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C58(H58A,H58B,
 H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C41(H41), C43(H43), C50(H50), C52(H52)
2.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C54(H54A,H54B,
 H54C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C)
;
_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
C1 C 0.98179(14) 0.87710(10) 0.25693(11) 0.0150(4) Uani 1 1 d . . . . .
C2 C 0.91971(14) 0.82482(10) 0.27890(11) 0.0156(4) Uani 1 1 d . . . . .
C3 C 0.86897(14) 0.79526(10) 0.21166(11) 0.0172(4) Uani 1 1 d . . . . .
H3 H 0.8221 0.7602 0.2093 0.021 Uiso 1 1 calc R . . . .
C4 C 0.89890(15) 0.82586(10) 0.14933(11) 0.0181(4) Uani 1 1 d . . . . .
C5 C 0.96707(14) 0.87698(10) 0.17762(11) 0.0178(4) Uani 1 1 d . . . . .
H5 H 0.9982 0.9066 0.1483 0.021 Uiso 1 1 calc R . . . .
C6 C 0.70764(14) 0.91879(10) 0.24835(11) 0.0168(4) Uani 1 1 d . . . . .
C7 C 0.70618(14) 0.93829(10) 0.17232(11) 0.0167(4) Uani 1 1 d . . . . .
H7 H 0.6634 0.9202 0.1312 0.020 Uiso 1 1 calc R . . . .
C8 C 0.77783(14) 0.98831(10) 0.16785(12) 0.0176(4) Uani 1 1 d . . . . .
C9 C 0.82842(14) 0.99861(10) 0.24151(12) 0.0175(4) Uani 1 1 d . . . . .
H9 H 0.8810 1.0290 0.2554 0.021 Uiso 1 1 calc R . . . .
C10 C 0.78747(14) 0.95628(10) 0.29044(11) 0.0159(4) Uani 1 1 d . . . . .
H10 H 0.8088 0.9530 0.3423 0.019 Uiso 1 1 calc R . . . .
C11 C 1.10014(14) 0.99665(10) 0.25738(11) 0.0175(4) Uani 1 1 d . . . . .
C12 C 1.15223(15) 0.98299(11) 0.20094(12) 0.0223(4) Uani 1 1 d . . . . .
H12 H 1.1674 0.9374 0.1908 0.027 Uiso 1 1 calc R . . . .
C13 C 1.18235(17) 1.03517(12) 0.15930(13) 0.0272(5) Uani 1 1 d . . . . .
H13 H 1.2171 1.0250 0.1206 0.033 Uiso 1 1 calc R . . . .
C14 C 1.16188(17) 1.10208(12) 0.17408(13) 0.0285(5) Uani 1 1 d . . . . .
H14 H 1.1831 1.1377 0.1459 0.034 Uiso 1 1 calc R . . . .
C15 C 1.11037(17) 1.11672(11) 0.23008(13) 0.0266(5) Uani 1 1 d . . . . .
H15 H 1.0957 1.1625 0.2401 0.032 Uiso 1 1 calc R . . . .
C16 C 1.08006(15) 1.06440(11) 0.27165(12) 0.0211(4) Uani 1 1 d . . . . .
H16 H 1.0452 1.0749 0.3103 0.025 Uiso 1 1 calc R . . . .
C17 C 1.17394(15) 0.87949(10) 0.33061(12) 0.0189(4) Uani 1 1 d . . . . .
C18 C 1.18210(16) 0.81951(11) 0.29202(13) 0.0242(5) Uani 1 1 d . . . . .
H18 H 1.1281 0.8029 0.2584 0.029 Uiso 1 1 calc R . . . .
C19 C 1.26932(18) 0.78375(12) 0.30261(15) 0.0318(5) Uani 1 1 d . . . . .
H19 H 1.2744 0.7427 0.2763 0.038 Uiso 1 1 calc R . . . .
C20 C 1.34828(17) 0.80783(13) 0.35116(15) 0.0325(6) Uani 1 1 d . . . . .
H20 H 1.4076 0.7835 0.3580 0.039 Uiso 1 1 calc R . . . .
C21 C 1.34106(17) 0.86717(13) 0.38972(14) 0.0320(6) Uani 1 1 d . . . . .
H21 H 1.3956 0.8840 0.4227 0.038 Uiso 1 1 calc R . . . .
C22 C 1.25413(15) 0.90215(12) 0.38031(13) 0.0248(5) Uani 1 1 d . . . . .
H22 H 1.2491 0.9422 0.4082 0.030 Uiso 1 1 calc R . . . .
C23 C 0.97116(15) 0.71261(10) 0.37520(12) 0.0182(4) Uani 1 1 d . . . . .
C24 C 1.01112(16) 0.68400(11) 0.31789(12) 0.0227(4) Uani 1 1 d . . . . .
H24 H 1.0045 0.7066 0.2716 0.027 Uiso 1 1 calc R . . . .
C25 C 1.06074(18) 0.62261(12) 0.32796(14) 0.0297(5) Uani 1 1 d . . . . .
H25 H 1.0884 0.6038 0.2887 0.036 Uiso 1 1 calc R . . . .
C26 C 1.06999(18) 0.58880(11) 0.39501(14) 0.0300(5) Uani 1 1 d . . . . .
H26 H 1.1030 0.5466 0.4015 0.036 Uiso 1 1 calc R . . . .
C27 C 1.03100(17) 0.61677(11) 0.45239(13) 0.0278(5) Uani 1 1 d . . . . .
H27 H 1.0378 0.5939 0.4985 0.033 Uiso 1 1 calc R . . . .
C28 C 0.98195(16) 0.67821(11) 0.44288(12) 0.0231(4) Uani 1 1 d . . . . .
H28 H 0.9554 0.6971 0.4827 0.028 Uiso 1 1 calc R . . . .
C29 C 0.95580(16) 0.84103(10) 0.44082(11) 0.0190(4) Uani 1 1 d . . . . .
C30 C 1.05464(16) 0.83652(11) 0.46859(12) 0.0221(4) Uani 1 1 d . . . . .
H30 H 1.0937 0.8051 0.4476 0.026 Uiso 1 1 calc R . . . .
C31 C 1.09615(19) 0.87800(12) 0.52704(13) 0.0294(5) Uani 1 1 d . . . . .
H31 H 1.1634 0.8748 0.5460 0.035 Uiso 1 1 calc R . . . .
C32 C 1.0392(2) 0.92383(12) 0.55729(13) 0.0341(6) Uani 1 1 d . . . . .
H32 H 1.0679 0.9528 0.5964 0.041 Uiso 1 1 calc R . . . .
C33 C 0.9407(2) 0.92783(12) 0.53097(13) 0.0308(5) Uani 1 1 d . . . . .
H33 H 0.9020 0.9592 0.5523 0.037 Uiso 1 1 calc R . . . .
C34 C 0.89883(17) 0.88622(11) 0.47365(12) 0.0234(5) Uani 1 1 d . . . . .
H34 H 0.8310 0.8883 0.4565 0.028 Uiso 1 1 calc R . . . .
C35 C 0.87614(17) 0.79924(11) 0.07050(12) 0.0249(5) Uani 1 1 d . . . . .
C36 C 0.76777(19) 0.79911(14) 0.04031(14) 0.0369(6) Uani 1 1 d . . . . .
H36A H 0.7566 0.7816 -0.0104 0.055 Uiso 1 1 calc R . . . .
H36B H 0.7345 0.7701 0.0714 0.055 Uiso 1 1 calc R . . . .
H36C H 0.7426 0.8455 0.0406 0.055 Uiso 1 1 calc R . . . .
C37 C 0.9289(2) 0.83995(16) 0.01923(14) 0.0440(7) Uani 1 1 d . . . . .
H37A H 0.9130 0.8218 -0.0311 0.066 Uiso 1 1 calc R . . . .
H37B H 0.9088 0.8876 0.0194 0.066 Uiso 1 1 calc R . . . .
H37C H 0.9989 0.8367 0.0364 0.066 Uiso 1 1 calc R . . . .
C38 C 0.9139(3) 0.72573(14) 0.07354(16) 0.0514(8) Uani 1 1 d . . . . .
H38A H 0.9010 0.7059 0.0238 0.077 Uiso 1 1 calc R . . . .
H38B H 0.9837 0.7255 0.0920 0.077 Uiso 1 1 calc R . . . .
H38C H 0.8809 0.6990 0.1068 0.077 Uiso 1 1 calc R . . . .
C39 C 0.62208(14) 0.89402(10) 0.36531(12) 0.0181(4) Uani 1 1 d . . . . .
C40 C 0.62585(15) 0.95985(11) 0.39734(12) 0.0212(4) Uani 1 1 d . . . . .
C41 C 0.62483(15) 0.96728(12) 0.47298(13) 0.0248(5) Uani 1 1 d . . . . .
H41 H 0.6261 1.0118 0.4930 0.030 Uiso 1 1 calc R . . . .
C42 C 0.62199(16) 0.91295(13) 0.51973(13) 0.0264(5) Uani 1 1 d . . . . .
C43 C 0.61638(15) 0.84845(12) 0.48835(12) 0.0233(5) Uani 1 1 d . . . . .
H43 H 0.6131 0.8101 0.5193 0.028 Uiso 1 1 calc R . . . .
C44 C 0.61542(14) 0.83822(11) 0.41319(12) 0.0192(4) Uani 1 1 d . . . . .
C45 C 0.62771(17) 1.02567(11) 0.35443(14) 0.0269(5) Uani 1 1 d . . . . .
H45A H 0.6248 1.0154 0.3018 0.040 Uiso 1 1 calc GR . . . .
H45B H 0.6876 1.0504 0.3730 0.040 Uiso 1 1 calc GR . . . .
H45C H 0.5719 1.0536 0.3608 0.040 Uiso 1 1 calc GR . . . .
C46 C 0.6272(2) 0.92212(15) 0.60213(14) 0.0385(6) Uani 1 1 d . . . . .
H46A H 0.5922 0.8851 0.6216 0.058 Uiso 1 1 calc GR . . . .
H46B H 0.5978 0.9656 0.6117 0.058 Uiso 1 1 calc GR . . . .
H46C H 0.6951 0.9216 0.6265 0.058 Uiso 1 1 calc GR . . . .
C47 C 0.61314(16) 0.76595(11) 0.38591(12) 0.0222(4) Uani 1 1 d . . . . .
H47A H 0.5654 0.7618 0.3404 0.033 Uiso 1 1 calc GR . . . .
H47B H 0.5953 0.7357 0.4237 0.033 Uiso 1 1 calc GR . . . .
H47C H 0.6772 0.7534 0.3758 0.033 Uiso 1 1 calc GR . . . .
C48 C 0.53928(15) 0.84663(10) 0.22562(11) 0.0178(4) Uani 1 1 d . . . . .
C49 C 0.54395(15) 0.78267(11) 0.19230(12) 0.0203(4) Uani 1 1 d . . . . .
C50 C 0.46435(16) 0.75646(11) 0.14369(12) 0.0241(5) Uani 1 1 d . . . . .
H50 H 0.4693 0.7130 0.1222 0.029 Uiso 1 1 calc R . . . .
C51 C 0.37910(16) 0.79237(12) 0.12640(13) 0.0260(5) Uani 1 1 d . . . . .
C52 C 0.37444(16) 0.85608(12) 0.15817(12) 0.0244(5) Uani 1 1 d . . . . .
H52 H 0.3167 0.8819 0.1459 0.029 Uiso 1 1 calc R . . . .
C53 C 0.45135(15) 0.88317(10) 0.20717(12) 0.0194(4) Uani 1 1 d . . . . .
C54 C 0.63255(16) 0.73776(12) 0.20961(14) 0.0271(5) Uani 1 1 d . . . . .
H54A H 0.6151 0.6952 0.2315 0.041 Uiso 1 1 calc GR . . . .
H54B H 0.6826 0.7611 0.2446 0.041 Uiso 1 1 calc GR . . . .
H54C H 0.6573 0.7280 0.1639 0.041 Uiso 1 1 calc GR . . . .
C55 C 0.29241(18) 0.76269(15) 0.07603(15) 0.0390(6) Uani 1 1 d . . . . .
H55A H 0.2355 0.7911 0.0777 0.059 Uiso 1 1 calc GR . . . .
H55B H 0.2802 0.7167 0.0925 0.059 Uiso 1 1 calc GR . . . .
H55C H 0.3054 0.7610 0.0253 0.059 Uiso 1 1 calc GR . . . .
C56 C 0.43920(17) 0.95190(11) 0.24033(14) 0.0271(5) Uani 1 1 d . . . . .
H56A H 0.4513 0.9484 0.2944 0.041 Uiso 1 1 calc GR . . . .
H56B H 0.3731 0.9682 0.2235 0.041 Uiso 1 1 calc GR . . . .
H56C H 0.4853 0.9838 0.2247 0.041 Uiso 1 1 calc GR . . . .
C57 C 0.78752(16) 1.03396(11) 0.10280(12) 0.0219(4) Uani 1 1 d . . . . .
C58 C 0.89231(18) 1.04103(15) 0.09086(15) 0.0385(6) Uani 1 1 d . . . . .
H58A H 0.8947 1.0708 0.0485 0.058 Uiso 1 1 calc R . . . .
H58B H 0.9315 1.0606 0.1352 0.058 Uiso 1 1 calc R . . . .
H58C H 0.9178 0.9962 0.0812 0.058 Uiso 1 1 calc R . . . .
C59 C 0.72427(18) 1.00895(12) 0.03168(12) 0.0287(5) Uani 1 1 d . . . . .
H59A H 0.7320 1.0393 -0.0092 0.043 Uiso 1 1 calc R . . . .
H59B H 0.7440 0.9629 0.0206 0.043 Uiso 1 1 calc R . . . .
H59C H 0.6563 1.0086 0.0381 0.043 Uiso 1 1 calc R . . . .
C60 C 0.7498(2) 1.10390(11) 0.12162(14) 0.0329(6) Uani 1 1 d . . . . .
H60A H 0.7543 1.1357 0.0813 0.049 Uiso 1 1 calc R . . . .
H60B H 0.6821 1.0999 0.1281 0.049 Uiso 1 1 calc R . . . .
H60C H 0.7888 1.1207 0.1675 0.049 Uiso 1 1 calc R . . . .
B B 0.62589(16) 0.88255(11) 0.27990(13) 0.0167(4) Uani 1 1 d . . . . .
Fe Fe 0.84057(2) 0.89745(2) 0.21616(2) 0.01421(7) Uani 1 1 d . . . . .
P1 P 1.06356(4) 0.93154(3) 0.31959(3) 0.01543(11) Uani 1 1 d . . . . .
P2 P 0.89371(4) 0.78848(3) 0.36481(3) 0.01626(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.450(3) . ?
C1 C5 1.435(3) . ?
C1 Fe 2.0335(19) . ?
C1 P1 1.827(2) . ?
C2 C3 1.438(3) . ?
C2 Fe 2.0418(19) . ?
C2 P2 1.824(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.419(3) . ?
C3 Fe 2.0573(19) . ?
C4 C5 1.424(3) . ?
C4 C35 1.521(3) . ?
C4 Fe 2.123(2) . ?
C5 H5 0.9500 . ?
C5 Fe 2.059(2) . ?
C6 C7 1.444(3) . ?
C6 C10 1.449(3) . ?
C6 B 1.545(3) . ?
C6 Fe 2.092(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.420(3) . ?
C7 Fe 2.080(2) . ?
C8 C9 1.430(3) . ?
C8 C57 1.519(3) . ?
C8 Fe 2.121(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.417(3) . ?
C9 Fe 2.061(2) . ?
C10 H10 0.9500 . ?
C10 Fe 2.026(2) . ?
C11 C12 1.392(3) . ?
C11 C16 1.398(3) . ?
C11 P1 1.847(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(3) . ?
C17 C22 1.395(3) . ?
C17 P1 1.839(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.396(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(3) . ?
C23 C28 1.401(3) . ?
C23 P2 1.838(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(3) . ?
C29 C34 1.400(3) . ?
C29 P2 1.833(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.385(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.526(3) . ?
C35 C37 1.521(4) . ?
C35 C38 1.540(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.421(3) . ?
C39 C44 1.420(3) . ?
C39 B 1.594(3) . ?
C40 C41 1.398(3) . ?
C40 C45 1.520(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.377(3) . ?
C42 C43 1.392(3) . ?
C42 C46 1.512(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.392(3) . ?
C44 C47 1.508(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.407(3) . ?
C48 C53 1.418(3) . ?
C48 B 1.598(3) . ?
C49 C50 1.403(3) . ?
C49 C54 1.514(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.379(3) . ?
C51 C52 1.391(3) . ?
C51 C55 1.513(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(3) . ?
C53 C56 1.506(3) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.529(3) . ?
C57 C59 1.529(3) . ?
C57 C60 1.537(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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
C2 C1 Fe 69.46(11) . . ?
C2 C1 P1 125.76(15) . . ?
C5 C1 C2 106.98(17) . . ?
C5 C1 Fe 70.43(11) . . ?
C5 C1 P1 127.26(15) . . ?
P1 C1 Fe 125.64(10) . . ?
C1 C2 Fe 68.85(11) . . ?
C1 C2 P2 137.52(15) . . ?
C3 C2 C1 106.36(17) . . ?
C3 C2 Fe 70.04(11) . . ?
C3 C2 P2 116.10(15) . . ?
P2 C2 Fe 126.36(10) . . ?
C2 C3 H3 124.8 . . ?
C2 C3 Fe 68.89(11) . . ?
C4 C3 C2 110.40(18) . . ?
C4 C3 H3 124.8 . . ?
C4 C3 Fe 72.68(11) . . ?
Fe C3 H3 125.2 . . ?
C3 C4 C5 106.23(18) . . ?
C3 C4 C35 125.28(19) . . ?
C3 C4 Fe 67.68(11) . . ?
C5 C4 C35 127.55(19) . . ?
C5 C4 Fe 67.69(11) . . ?
C35 C4 Fe 137.74(15) . . ?
C1 C5 H5 125.0 . . ?
C1 C5 Fe 68.53(11) . . ?
C4 C5 C1 110.00(18) . . ?
C4 C5 H5 125.0 . . ?
C4 C5 Fe 72.53(12) . . ?
Fe C5 H5 125.5 . . ?
C7 C6 C10 105.15(17) . . ?
C7 C6 B 126.62(18) . . ?
C7 C6 Fe 69.30(11) . . ?
C10 C6 B 126.23(19) . . ?
C10 C6 Fe 66.96(11) . . ?
B C6 Fe 140.10(14) . . ?
C6 C7 H7 124.8 . . ?
C6 C7 Fe 70.21(11) . . ?
C8 C7 C6 110.33(18) . . ?
C8 C7 H7 124.8 . . ?
C8 C7 Fe 71.80(11) . . ?
Fe C7 H7 124.7 . . ?
C7 C8 C9 106.58(18) . . ?
C7 C8 C57 128.00(18) . . ?
C7 C8 Fe 68.70(11) . . ?
C9 C8 C57 124.22(18) . . ?
C9 C8 Fe 67.75(11) . . ?
C57 C8 Fe 137.88(15) . . ?
C8 C9 H9 125.5 . . ?
C8 C9 Fe 72.30(11) . . ?
C10 C9 C8 109.05(17) . . ?
C10 C9 H9 125.5 . . ?
C10 C9 Fe 68.40(11) . . ?
Fe C9 H9 125.4 . . ?
C6 C10 H10 125.6 . . ?
C6 C10 Fe 71.88(11) . . ?
C9 C10 C6 108.80(18) . . ?
C9 C10 H10 125.6 . . ?
C9 C10 Fe 71.03(12) . . ?
Fe C10 H10 123.1 . . ?
C12 C11 C16 118.17(19) . . ?
C12 C11 P1 124.20(16) . . ?
C16 C11 P1 117.46(16) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.5 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.7(2) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.0(2) . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C22 118.5(2) . . ?
C18 C17 P1 123.94(16) . . ?
C22 C17 P1 117.55(17) . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.3(2) . . ?
C19 C18 H18 119.9 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(2) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 121.1(2) . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C28 118.53(19) . . ?
C24 C23 P2 123.89(16) . . ?
C28 C23 P2 117.25(16) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.7(2) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.3(2) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C34 119.2(2) . . ?
C30 C29 P2 123.69(16) . . ?
C34 C29 P2 117.08(17) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(2) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
C4 C35 C36 112.32(19) . . ?
C4 C35 C37 111.19(19) . . ?
C4 C35 C38 105.98(19) . . ?
C36 C35 C38 109.0(2) . . ?
C37 C35 C36 109.6(2) . . ?
C37 C35 C38 108.5(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 B 122.07(18) . . ?
C44 C39 C40 116.89(19) . . ?
C44 C39 B 121.04(18) . . ?
C39 C40 C45 124.6(2) . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 C45 115.40(19) . . ?
C40 C41 H41 118.5 . . ?
C42 C41 C40 122.9(2) . . ?
C42 C41 H41 118.5 . . ?
C41 C42 C43 117.2(2) . . ?
C41 C42 C46 121.9(2) . . ?
C43 C42 C46 120.8(2) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 C42 122.2(2) . . ?
C44 C43 H43 118.9 . . ?
C39 C44 C47 121.69(19) . . ?
C43 C44 C39 120.7(2) . . ?
C43 C44 C47 117.51(19) . . ?
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 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 117.01(19) . . ?
C49 C48 B 125.50(18) . . ?
C53 C48 B 117.45(18) . . ?
C48 C49 C54 121.99(19) . . ?
C50 C49 C48 121.0(2) . . ?
C50 C49 C54 116.96(19) . . ?
C49 C50 H50 119.3 . . ?
C51 C50 C49 121.4(2) . . ?
C51 C50 H50 119.3 . . ?
C50 C51 C52 117.9(2) . . ?
C50 C51 C55 121.1(2) . . ?
C52 C51 C55 121.0(2) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 C51 122.1(2) . . ?
C53 C52 H52 118.9 . . ?
C48 C53 C56 120.92(19) . . ?
C52 C53 C48 120.5(2) . . ?
C52 C53 C56 118.60(19) . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C8 C57 C58 112.58(18) . . ?
C8 C57 C59 111.30(18) . . ?
C8 C57 C60 105.89(18) . . ?
C58 C57 C59 109.8(2) . . ?
C58 C57 C60 109.1(2) . . ?
C59 C57 C60 108.01(18) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C6 B C39 117.07(18) . . ?
C6 B C48 120.30(19) . . ?
C39 B C48 121.74(18) . . ?
C1 Fe C2 41.68(8) . . ?
C1 Fe C3 68.82(8) . . ?
C1 Fe C4 68.55(8) . . ?
C1 Fe C5 41.04(8) . . ?
C1 Fe C6 142.59(8) . . ?
C1 Fe C7 168.33(8) . . ?
C1 Fe C8 128.94(8) . . ?
C1 Fe C9 102.75(8) . . ?
C2 Fe C3 41.07(8) . . ?
C2 Fe C4 68.53(8) . . ?
C2 Fe C5 68.86(8) . . ?
C2 Fe C6 113.96(8) . . ?
C2 Fe C7 149.12(8) . . ?
C2 Fe C8 166.92(8) . . ?
C2 Fe C9 127.50(8) . . ?
C3 Fe C4 39.64(8) . . ?
C3 Fe C5 67.07(8) . . ?
C3 Fe C6 113.33(8) . . ?
C3 Fe C7 122.14(8) . . ?
C3 Fe C8 151.51(8) . . ?
C3 Fe C9 168.54(8) . . ?
C5 Fe C4 39.78(8) . . ?
C5 Fe C6 176.37(8) . . ?
C5 Fe C7 136.03(8) . . ?
C5 Fe C8 109.99(8) . . ?
C5 Fe C9 112.12(8) . . ?
C6 Fe C4 138.30(8) . . ?
C6 Fe C8 67.82(8) . . ?
C7 Fe C4 116.54(8) . . ?
C7 Fe C6 40.49(8) . . ?
C7 Fe C8 39.49(8) . . ?
C8 Fe C4 119.52(8) . . ?
C9 Fe C4 145.92(8) . . ?
C9 Fe C6 68.27(8) . . ?
C9 Fe C7 66.96(8) . . ?
C9 Fe C8 39.95(8) . . ?
C10 Fe C1 108.19(8) . . ?
C10 Fe C2 104.39(8) . . ?
C10 Fe C3 133.09(8) . . ?
C10 Fe C4 172.45(8) . . ?
C10 Fe C5 141.34(8) . . ?
C10 Fe C6 41.16(8) . . ?
C10 Fe C7 68.03(8) . . ?
C10 Fe C8 67.93(8) . . ?
C10 Fe C9 40.57(8) . . ?
C1 P1 C11 103.27(9) . . ?
C1 P1 C17 99.65(9) . . ?
C17 P1 C11 97.92(9) . . ?
C2 P2 C23 101.94(9) . . ?
C2 P2 C29 107.27(9) . . ?
C29 P2 C23 100.67(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 1.5(2) . . . . ?
C1 C2 C3 Fe -59.56(13) . . . . ?
C1 C2 P2 C23 -97.1(2) . . . . ?
C1 C2 P2 C29 8.2(2) . . . . ?
C2 C1 C5 C4 -0.7(2) . . . . ?
C2 C1 C5 Fe 60.15(13) . . . . ?
C2 C1 P1 C11 -168.75(17) . . . . ?
C2 C1 P1 C17 90.66(18) . . . . ?
C2 C3 C4 C5 -1.9(2) . . . . ?
C2 C3 C4 C35 167.64(19) . . . . ?
C2 C3 C4 Fe -58.76(14) . . . . ?
C3 C2 P2 C23 81.18(16) . . . . ?
C3 C2 P2 C29 -173.51(15) . . . . ?
C3 C4 C5 C1 1.6(2) . . . . ?
C3 C4 C5 Fe -56.84(13) . . . . ?
C3 C4 C35 C36 63.2(3) . . . . ?
C3 C4 C35 C37 -173.6(2) . . . . ?
C3 C4 C35 C38 -55.8(3) . . . . ?
C5 C1 C2 C3 -0.4(2) . . . . ?
C5 C1 C2 Fe -60.77(13) . . . . ?
C5 C1 C2 P2 177.98(17) . . . . ?
C5 C1 P1 C11 11.94(19) . . . . ?
C5 C1 P1 C17 -88.64(18) . . . . ?
C5 C4 C35 C36 -129.5(2) . . . . ?
C5 C4 C35 C37 -6.3(3) . . . . ?
C5 C4 C35 C38 111.5(3) . . . . ?
C6 C7 C8 C9 2.6(2) . . . . ?
C6 C7 C8 C57 -165.24(19) . . . . ?
C6 C7 C8 Fe 59.87(14) . . . . ?
C7 C6 C10 C9 2.7(2) . . . . ?
C7 C6 C10 Fe -59.13(13) . . . . ?
C7 C6 B C39 -154.29(19) . . . . ?
C7 C6 B C48 15.1(3) . . . . ?
C7 C8 C9 C10 -0.8(2) . . . . ?
C7 C8 C9 Fe 57.91(13) . . . . ?
C7 C8 C57 C58 -138.2(2) . . . . ?
C7 C8 C57 C59 -14.4(3) . . . . ?
C7 C8 C57 C60 102.7(2) . . . . ?
C8 C9 C10 C6 -1.2(2) . . . . ?
C8 C9 C10 Fe 61.14(14) . . . . ?
C9 C8 C57 C58 56.0(3) . . . . ?
C9 C8 C57 C59 179.75(19) . . . . ?
C9 C8 C57 C60 -63.1(3) . . . . ?
C10 C6 C7 C8 -3.2(2) . . . . ?
C10 C6 C7 Fe 57.60(13) . . . . ?
C10 C6 B C39 7.2(3) . . . . ?
C10 C6 B C48 176.57(18) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C11 C16 C15 0.7(3) . . . . ?
C12 C11 P1 C1 -63.58(19) . . . . ?
C12 C11 P1 C17 38.3(2) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
C13 C14 C15 C16 0.5(4) . . . . ?
C14 C15 C16 C11 -0.5(3) . . . . ?
C16 C11 C12 C13 -0.8(3) . . . . ?
C16 C11 P1 C1 121.24(17) . . . . ?
C16 C11 P1 C17 -136.84(17) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C18 C17 C22 C21 1.9(3) . . . . ?
C18 C17 P1 C1 5.0(2) . . . . ?
C18 C17 P1 C11 -99.99(19) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
C20 C21 C22 C17 -1.9(4) . . . . ?
C22 C17 C18 C19 -0.8(3) . . . . ?
C22 C17 P1 C1 -175.50(17) . . . . ?
C22 C17 P1 C11 79.50(18) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C24 C23 C28 C27 -0.3(3) . . . . ?
C24 C23 P2 C2 -17.4(2) . . . . ?
C24 C23 P2 C29 -127.80(19) . . . . ?
C24 C25 C26 C27 -1.0(4) . . . . ?
C25 C26 C27 C28 0.6(4) . . . . ?
C26 C27 C28 C23 0.1(3) . . . . ?
C28 C23 C24 C25 -0.1(3) . . . . ?
C28 C23 P2 C2 169.29(16) . . . . ?
C28 C23 P2 C29 58.89(18) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C30 C29 C34 C33 2.6(3) . . . . ?
C30 C29 P2 C2 -78.60(19) . . . . ?
C30 C29 P2 C23 27.6(2) . . . . ?
C30 C31 C32 C33 1.4(4) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C32 C33 C34 C29 -1.5(3) . . . . ?
C34 C29 C30 C31 -1.7(3) . . . . ?
C34 C29 P2 C2 103.63(17) . . . . ?
C34 C29 P2 C23 -150.16(16) . . . . ?
C35 C4 C5 C1 -167.62(19) . . . . ?
C35 C4 C5 Fe 133.9(2) . . . . ?
C39 C40 C41 C42 1.2(3) . . . . ?
C40 C39 C44 C43 -2.4(3) . . . . ?
C40 C39 C44 C47 -178.64(18) . . . . ?
C40 C39 B C6 49.9(3) . . . . ?
C40 C39 B C48 -119.3(2) . . . . ?
C40 C41 C42 C43 -2.4(3) . . . . ?
C40 C41 C42 C46 176.1(2) . . . . ?
C41 C42 C43 C44 1.2(3) . . . . ?
C42 C43 C44 C39 1.2(3) . . . . ?
C42 C43 C44 C47 177.6(2) . . . . ?
C44 C39 C40 C41 1.2(3) . . . . ?
C44 C39 C40 C45 -176.62(19) . . . . ?
C44 C39 B C6 -129.6(2) . . . . ?
C44 C39 B C48 61.1(3) . . . . ?
C45 C40 C41 C42 179.2(2) . . . . ?
C46 C42 C43 C44 -177.3(2) . . . . ?
C48 C49 C50 C51 0.4(3) . . . . ?
C49 C48 C53 C52 -0.2(3) . . . . ?
C49 C48 C53 C56 179.67(19) . . . . ?
C49 C48 B C6 79.0(3) . . . . ?
C49 C48 B C39 -112.1(2) . . . . ?
C49 C50 C51 C52 0.6(3) . . . . ?
C49 C50 C51 C55 -177.8(2) . . . . ?
C50 C51 C52 C53 -1.4(3) . . . . ?
C51 C52 C53 C48 1.2(3) . . . . ?
C51 C52 C53 C56 -178.6(2) . . . . ?
C53 C48 C49 C50 -0.6(3) . . . . ?
C53 C48 C49 C54 -177.8(2) . . . . ?
C53 C48 B C6 -98.6(2) . . . . ?
C53 C48 B C39 70.3(3) . . . . ?
C54 C49 C50 C51 177.7(2) . . . . ?
C55 C51 C52 C53 177.0(2) . . . . ?
C57 C8 C9 C10 167.56(19) . . . . ?
C57 C8 C9 Fe -133.7(2) . . . . ?
B C6 C7 C8 161.35(18) . . . . ?
B C6 C7 Fe -137.8(2) . . . . ?
B C6 C10 C9 -162.00(18) . . . . ?
B C6 C10 Fe 136.20(19) . . . . ?
B C39 C40 C41 -178.33(19) . . . . ?
B C39 C40 C45 3.8(3) . . . . ?
B C39 C44 C43 177.18(18) . . . . ?
B C39 C44 C47 0.9(3) . . . . ?
B C48 C49 C50 -178.2(2) . . . . ?
B C48 C49 C54 4.6(3) . . . . ?
B C48 C53 C52 177.57(19) . . . . ?
B C48 C53 C56 -2.6(3) . . . . ?
Fe C1 C2 C3 60.34(13) . . . . ?
Fe C1 C2 P2 -121.3(2) . . . . ?
Fe C1 C5 C4 -60.89(14) . . . . ?
Fe C1 P1 C11 -79.64(14) . . . . ?
Fe C1 P1 C17 179.77(12) . . . . ?
Fe C2 C3 C4 61.04(14) . . . . ?
Fe C2 P2 C23 164.79(12) . . . . ?
Fe C2 P2 C29 -89.90(14) . . . . ?
Fe C3 C4 C5 56.84(13) . . . . ?
Fe C3 C4 C35 -133.6(2) . . . . ?
Fe C4 C5 C1 58.47(14) . . . . ?
Fe C4 C35 C36 -31.8(3) . . . . ?
Fe C4 C35 C37 91.4(3) . . . . ?
Fe C4 C35 C38 -150.8(2) . . . . ?
Fe C6 C7 C8 -60.83(14) . . . . ?
Fe C6 C10 C9 61.79(14) . . . . ?
Fe C6 B C39 104.0(2) . . . . ?
Fe C6 B C48 -86.6(3) . . . . ?
Fe C7 C8 C9 -57.31(13) . . . . ?
Fe C7 C8 C57 134.9(2) . . . . ?
Fe C8 C9 C10 -58.74(14) . . . . ?
Fe C8 C57 C58 -38.0(3) . . . . ?
Fe C8 C57 C59 85.8(3) . . . . ?
Fe C8 C57 C60 -157.10(18) . . . . ?
Fe C9 C10 C6 -62.33(13) . . . . ?
P1 C1 C2 C3 -179.86(14) . . . . ?
P1 C1 C2 Fe 119.81(15) . . . . ?
P1 C1 C2 P2 -1.4(3) . . . . ?
P1 C1 C5 C4 178.67(14) . . . . ?
P1 C1 C5 Fe -120.44(16) . . . . ?
P1 C11 C12 C13 -175.98(17) . . . . ?
P1 C11 C16 C15 176.17(17) . . . . ?
P1 C17 C18 C19 178.69(18) . . . . ?
P1 C17 C22 C21 -177.58(18) . . . . ?
P2 C2 C3 C4 -177.33(14) . . . . ?
P2 C2 C3 Fe 121.63(13) . . . . ?
P2 C23 C24 C25 -173.32(18) . . . . ?
P2 C23 C28 C27 173.36(17) . . . . ?
P2 C29 C30 C31 -179.44(17) . . . . ?
P2 C29 C34 C33 -179.56(17) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 1902395'
loop_
_audit_author_name
_audit_author_address
'HELENE CATTEY'
;University of Burgundy
France
;
_audit_update_record             
;
2019-06-04 deposited with the CCDC.	2019-07-04 downloaded from the CCDC.
;

_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H65 B Cl2 Fe P2 Pt, C H2 Cl2'
_chemical_formula_sum            'C61 H67 B Cl4 Fe P2 Pt'
_chemical_formula_weight         1265.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Pt Pt -1.7033 8.3905 '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                   12.3692(11)
_cell_length_b                   32.732(3)
_cell_length_c                   16.6670(14)
_cell_angle_alpha                90
_cell_angle_beta                 103.454(3)
_cell_angle_gamma                90
_cell_volume                     6562.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.595
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0721 before and 0.0557 after correction. The Ratio of minimum to maximum transmission is 0.9195. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            57058
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.462
_diffrn_reflns_theta_min         2.788
_diffrn_ambient_temperature      100.0
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean '1024 x 1024'
_diffrn_detector_type            'Photon 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'κ-geometry diffractometer triump Mo'
_diffrn_measurement_device_type  'Bruker D8 Venture triumph Mo'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_collimation    '0.6 mm'
_diffrn_radiation_monochromator  'TRIUMPH curved crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Siemens KFF Mo 2K-90C'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9746
_reflns_number_total             12046
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-2013 (Sheldrick, 2013)'
_refine_diff_density_max         1.843
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         12046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+27.7394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0847
_refine_ls_wR_factor_ref         0.0894
_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:
 C61(H61A,H61B)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C33(H33), C32(H32), C31(H31), C30(H30), C28(H28), C27(H27),
 C26(H26), C25(H25), C24(H24), C9(H9), C10(H10), C50(H50), C52(H52), C41(H41),
 C43(H43), C7(H7), C5(H5), C3(H3), C22(H22), C21(H21), C20(H20), C19(H19),
 C18(H18), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C54(H54A,H54B,H54C), C47(H47A,H47B,H47C), C45(H45A,H45B,
 H45C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C36(H36A,
 H36B,H36C), C38(H38A,H38B,H38C), C37(H37A,H37B,H37C), C55(H55A,H55B,H55C),
 C46(H46A,H46B,H46C)
;
_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
Pt Pt 1.02439(2) 0.75616(2) 0.00928(2) 0.01673(6) Uani 1 1 d . . . . .
Fe Fe 0.80401(5) 0.65608(2) -0.05873(4) 0.01549(15) Uani 1 1 d . . . . .
Cl2 Cl 1.11957(10) 0.77476(4) 0.14245(7) 0.0248(3) Uani 1 1 d . . . . .
Cl1 Cl 1.18622(11) 0.77150(4) -0.03671(8) 0.0312(3) Uani 1 1 d . . . . .
Cl3 Cl 0.43057(15) 0.71887(6) 0.03916(12) 0.0603(5) Uani 1 1 d . . . . .
Cl4 Cl 0.26106(17) 0.65687(6) 0.04124(12) 0.0672(5) Uani 1 1 d . . . . .
P1 P 0.92817(10) 0.74192(4) -0.11750(7) 0.0158(2) Uani 1 1 d . . . . .
P2 P 0.86309(10) 0.74724(4) 0.04639(7) 0.0145(2) Uani 1 1 d . . . . .
C1 C 0.8079(4) 0.71326(14) -0.1076(3) 0.0145(10) Uani 1 1 d . . . . .
C2 C 0.7780(4) 0.71486(14) -0.0293(3) 0.0148(10) Uani 1 1 d . . . . .
C29 C 0.8586(4) 0.72949(14) 0.1480(3) 0.0180(10) Uani 1 1 d . . . . .
C34 C 0.9439(4) 0.70619(15) 0.1946(3) 0.0235(11) Uani 1 1 d . . . . .
H34 H 1.005645 0.698844 0.172741 0.028 Uiso 1 1 calc R . . . .
C33 C 0.9392(5) 0.69366(15) 0.2726(3) 0.0267(12) Uani 1 1 d . . . . .
H33 H 0.997930 0.677719 0.304391 0.032 Uiso 1 1 calc R . . . .
C32 C 0.8495(4) 0.70410(15) 0.3050(3) 0.0248(12) Uani 1 1 d . . . . .
H32 H 0.847275 0.695418 0.358934 0.030 Uiso 1 1 calc R . . . .
C31 C 0.7631(4) 0.72719(15) 0.2589(3) 0.0230(11) Uani 1 1 d . . . . .
H31 H 0.701303 0.734269 0.280899 0.028 Uiso 1 1 calc R . . . .
C30 C 0.7677(4) 0.73976(14) 0.1808(3) 0.0199(10) Uani 1 1 d . . . . .
H30 H 0.708667 0.755555 0.148912 0.024 Uiso 1 1 calc R . . . .
C23 C 0.7874(4) 0.79574(14) 0.0343(3) 0.0169(10) Uani 1 1 d . . . . .
C28 C 0.6758(4) 0.79865(16) -0.0052(3) 0.0264(12) Uani 1 1 d . . . . .
H28 H 0.635427 0.774834 -0.026773 0.032 Uiso 1 1 calc R . . . .
C27 C 0.6240(5) 0.83588(17) -0.0131(3) 0.0301(13) Uani 1 1 d . . . . .
H27 H 0.547590 0.837661 -0.040391 0.036 Uiso 1 1 calc R . . . .
C26 C 0.6804(5) 0.87053(17) 0.0177(3) 0.0315(13) Uani 1 1 d . . . . .
H26 H 0.643364 0.896173 0.011876 0.038 Uiso 1 1 calc R . . . .
C25 C 0.7915(5) 0.86802(17) 0.0572(4) 0.0424(16) Uani 1 1 d . . . . .
H25 H 0.831417 0.891962 0.078562 0.051 Uiso 1 1 calc R . . . .
C24 C 0.8441(5) 0.83069(16) 0.0655(4) 0.0324(13) Uani 1 1 d . . . . .
H24 H 0.920392 0.828976 0.093094 0.039 Uiso 1 1 calc R . . . .
C8 C 0.8712(4) 0.60299(14) -0.1012(3) 0.0227(11) Uani 1 1 d . . . . .
C9 C 0.9557(4) 0.63020(14) -0.0591(3) 0.0181(10) Uani 1 1 d . . . . .
H9 H 1.010520 0.642819 -0.082299 0.022 Uiso 1 1 calc R . . . .
C10 C 0.9447(4) 0.63528(14) 0.0220(3) 0.0176(10) Uani 1 1 d . . . . .
H10 H 0.991473 0.651714 0.062739 0.021 Uiso 1 1 calc R . . . .
C6 C 0.8518(4) 0.61185(14) 0.0340(3) 0.0187(10) Uani 1 1 d . . . . .
B B 0.8316(5) 0.59025(17) 0.1129(4) 0.0216(12) Uani 1 1 d . . . . .
C48 C 0.9361(4) 0.57876(15) 0.1828(3) 0.0225(11) Uani 1 1 d . . . . .
C49 C 0.9325(5) 0.58126(16) 0.2667(3) 0.0297(13) Uani 1 1 d . . . . .
C50 C 1.0259(5) 0.57149(17) 0.3275(3) 0.0366(14) Uani 1 1 d . . . . .
H50 H 1.022536 0.574468 0.383525 0.044 Uiso 1 1 calc R . . . .
C52 C 1.1256(5) 0.55281(15) 0.2292(3) 0.0301(13) Uani 1 1 d . . . . .
H52 H 1.190551 0.542082 0.215833 0.036 Uiso 1 1 calc R . . . .
C53 C 1.0351(4) 0.56311(14) 0.1655(3) 0.0227(11) Uani 1 1 d . . . . .
C56 C 1.0509(4) 0.55344(16) 0.0797(3) 0.0274(12) Uani 1 1 d . . . . .
H56A H 0.978073 0.551208 0.041147 0.041 Uiso 1 1 calc GR . . . .
H56B H 1.090962 0.527532 0.081096 0.041 Uiso 1 1 calc GR . . . .
H56C H 1.093750 0.575351 0.061677 0.041 Uiso 1 1 calc GR . . . .
C54 C 0.8305(5) 0.59450(18) 0.2940(3) 0.0371(14) Uani 1 1 d . . . . .
H54A H 0.770882 0.574554 0.275180 0.056 Uiso 1 1 calc GR . . . .
H54B H 0.806491 0.621326 0.270295 0.056 Uiso 1 1 calc GR . . . .
H54C H 0.847480 0.596263 0.354325 0.056 Uiso 1 1 calc GR . . . .
C39 C 0.7118(4) 0.57269(15) 0.1126(3) 0.0226(11) Uani 1 1 d . . . . .
C40 C 0.6228(4) 0.59721(16) 0.1226(3) 0.0259(12) Uani 1 1 d . . . . .
C41 C 0.5199(4) 0.57991(18) 0.1210(3) 0.0304(13) Uani 1 1 d . . . . .
H41 H 0.461164 0.597175 0.128195 0.036 Uiso 1 1 calc R . . . .
C43 C 0.5871(5) 0.51453(18) 0.0990(4) 0.0377(14) Uani 1 1 d . . . . .
H43 H 0.574919 0.486083 0.089840 0.045 Uiso 1 1 calc R . . . .
C44 C 0.6928(4) 0.53046(16) 0.1015(3) 0.0268(12) Uani 1 1 d . . . . .
C47 C 0.7849(5) 0.50181(16) 0.0915(4) 0.0367(14) Uani 1 1 d . . . . .
H47A H 0.846433 0.503405 0.140517 0.055 Uiso 1 1 calc GR . . . .
H47B H 0.811408 0.509709 0.042669 0.055 Uiso 1 1 calc GR . . . .
H47C H 0.756475 0.473763 0.084799 0.055 Uiso 1 1 calc GR . . . .
C45 C 0.6376(5) 0.64190(16) 0.1421(3) 0.0318(13) Uani 1 1 d . . . . .
H45A H 0.707676 0.651333 0.130737 0.048 Uiso 1 1 calc GR . . . .
H45B H 0.639004 0.646342 0.200528 0.048 Uiso 1 1 calc GR . . . .
H45C H 0.575615 0.657226 0.107917 0.048 Uiso 1 1 calc GR . . . .
C7 C 0.8050(4) 0.59361(14) -0.0452(3) 0.0194(10) Uani 1 1 d . . . . .
H7 H 0.739149 0.577594 -0.057815 0.023 Uiso 1 1 calc R . . . .
C57 C 0.8695(5) 0.58238(15) -0.1835(3) 0.0273(12) Uani 1 1 d . . . . .
C58 C 0.8554(5) 0.61272(16) -0.2538(3) 0.0305(13) Uani 1 1 d . . . . .
H58A H 0.908670 0.635131 -0.238001 0.046 Uiso 1 1 calc GR . . . .
H58B H 0.779600 0.623662 -0.266091 0.046 Uiso 1 1 calc GR . . . .
H58C H 0.868885 0.598997 -0.302829 0.046 Uiso 1 1 calc GR . . . .
C59 C 0.9825(5) 0.56090(18) -0.1727(4) 0.0400(15) Uani 1 1 d . . . . .
H59A H 0.996926 0.544305 -0.122379 0.060 Uiso 1 1 calc GR . . . .
H59B H 1.041219 0.581420 -0.168437 0.060 Uiso 1 1 calc GR . . . .
H59C H 0.981296 0.543260 -0.220409 0.060 Uiso 1 1 calc GR . . . .
C60 C 0.7794(5) 0.54972(17) -0.2026(3) 0.0372(14) Uani 1 1 d . . . . .
H60A H 0.793100 0.529218 -0.158549 0.056 Uiso 1 1 calc GR . . . .
H60B H 0.780631 0.536558 -0.255205 0.056 Uiso 1 1 calc GR . . . .
H60C H 0.706619 0.562378 -0.206383 0.056 Uiso 1 1 calc GR . . . .
C5 C 0.7244(4) 0.68934(14) -0.1608(3) 0.0191(10) Uani 1 1 d . . . . .
H5 H 0.722935 0.682820 -0.216576 0.023 Uiso 1 1 calc R . . . .
C4 C 0.6438(4) 0.67682(15) -0.1175(3) 0.0213(11) Uani 1 1 d . . . . .
C3 C 0.6767(4) 0.69227(14) -0.0362(3) 0.0180(10) Uani 1 1 d . . . . .
H3 H 0.638362 0.688380 0.006410 0.022 Uiso 1 1 calc R . . . .
C35 C 0.5339(4) 0.65585(16) -0.1555(3) 0.0290(12) Uani 1 1 d . . . . .
C36 C 0.4959(4) 0.62812(17) -0.0932(3) 0.0333(13) Uani 1 1 d . . . . .
H36A H 0.487177 0.644399 -0.045733 0.050 Uiso 1 1 calc GR . . . .
H36B H 0.551580 0.606753 -0.074520 0.050 Uiso 1 1 calc GR . . . .
H36C H 0.424616 0.615479 -0.119423 0.050 Uiso 1 1 calc GR . . . .
C38 C 0.4508(4) 0.69027(19) -0.1822(4) 0.0432(16) Uani 1 1 d . . . . .
H38A H 0.440065 0.704962 -0.133433 0.065 Uiso 1 1 calc GR . . . .
H38B H 0.379610 0.678850 -0.212325 0.065 Uiso 1 1 calc GR . . . .
H38C H 0.479016 0.709161 -0.218146 0.065 Uiso 1 1 calc GR . . . .
C37 C 0.5416(5) 0.63051(19) -0.2308(4) 0.0413(15) Uani 1 1 d . . . . .
H37A H 0.597951 0.609158 -0.214328 0.062 Uiso 1 1 calc GR . . . .
H37B H 0.562434 0.648239 -0.272150 0.062 Uiso 1 1 calc GR . . . .
H37C H 0.469384 0.617856 -0.254322 0.062 Uiso 1 1 calc GR . . . .
C22 C 0.7680(4) 0.80002(15) -0.1947(3) 0.0241(11) Uani 1 1 d . . . . .
H22 H 0.712311 0.781003 -0.188912 0.029 Uiso 1 1 calc R . . . .
C21 C 0.7380(5) 0.83820(16) -0.2296(3) 0.0299(12) Uani 1 1 d . . . . .
H21 H 0.661770 0.845261 -0.247811 0.036 Uiso 1 1 calc R . . . .
C20 C 0.8192(5) 0.86581(16) -0.2376(3) 0.0344(14) Uani 1 1 d . . . . .
H20 H 0.798471 0.891892 -0.261191 0.041 Uiso 1 1 calc R . . . .
C19 C 0.9304(5) 0.85582(16) -0.2116(3) 0.0303(13) Uani 1 1 d . . . . .
H19 H 0.985721 0.874873 -0.217956 0.036 Uiso 1 1 calc R . . . .
C18 C 0.9610(4) 0.81812(15) -0.1764(3) 0.0248(11) Uani 1 1 d . . . . .
H18 H 1.037393 0.811348 -0.157643 0.030 Uiso 1 1 calc R . . . .
C11 C 0.9921(4) 0.71611(14) -0.1908(3) 0.0198(11) Uani 1 1 d . . . . .
C12 C 1.0907(4) 0.69426(15) -0.1654(3) 0.0251(12) Uani 1 1 d . . . . .
H12 H 1.128753 0.694145 -0.108842 0.030 Uiso 1 1 calc R . . . .
C13 C 1.1331(5) 0.67270(16) -0.2226(4) 0.0366(15) Uani 1 1 d . . . . .
H13 H 1.198970 0.657032 -0.205016 0.044 Uiso 1 1 calc R . . . .
C14 C 1.0807(6) 0.67386(18) -0.3042(4) 0.0430(17) Uani 1 1 d . . . . .
H14 H 1.110887 0.659371 -0.343332 0.052 Uiso 1 1 calc R . . . .
C15 C 0.9845(6) 0.69586(18) -0.3300(3) 0.0398(16) Uani 1 1 d . . . . .
H15 H 0.948620 0.696564 -0.386913 0.048 Uiso 1 1 calc R . . . .
C16 C 0.9393(5) 0.71707(15) -0.2737(3) 0.0267(12) Uani 1 1 d . . . . .
H16 H 0.872513 0.732170 -0.291859 0.032 Uiso 1 1 calc R . . . .
C61 C 0.3292(6) 0.6998(2) 0.0900(4) 0.0503(17) Uani 1 1 d . . . . .
H61A H 0.365962 0.692696 0.147645 0.060 Uiso 1 1 calc R . . . .
H61B H 0.273858 0.721440 0.091543 0.060 Uiso 1 1 calc R . . . .
C17 C 0.8790(4) 0.78990(14) -0.1686(3) 0.0174(10) Uani 1 1 d . . . . .
C51 C 1.1239(5) 0.55764(17) 0.3106(4) 0.0394(15) Uani 1 1 d . . . . .
C42 C 0.4996(5) 0.53865(19) 0.1094(3) 0.0361(14) Uani 1 1 d . . . . .
C55 C 1.2251(6) 0.5473(2) 0.3777(4) 0.061(2) Uani 1 1 d . . . . .
H55A H 1.201645 0.535517 0.424969 0.092 Uiso 1 1 calc GR . . . .
H55B H 1.268165 0.572260 0.395135 0.092 Uiso 1 1 calc GR . . . .
H55C H 1.271276 0.527598 0.356670 0.092 Uiso 1 1 calc GR . . . .
C46 C 0.3882(5) 0.5201(2) 0.1116(4) 0.0541(19) Uani 1 1 d . . . . .
H46A H 0.328954 0.539736 0.089531 0.081 Uiso 1 1 calc GR . . . .
H46B H 0.386978 0.513308 0.168629 0.081 Uiso 1 1 calc GR . . . .
H46C H 0.376575 0.495211 0.077951 0.081 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt Cl2 2.3383(12) . ?
Pt Cl1 2.3581(12) . ?
Pt P1 2.2199(12) . ?
Pt P2 2.2411(12) . ?
Fe C1 2.046(4) . ?
Fe C2 2.030(5) . ?
Fe C8 2.118(5) . ?
Fe C9 2.060(5) . ?
Fe C10 2.052(5) . ?
Fe C6 2.100(5) . ?
Fe C7 2.057(5) . ?
Fe C5 2.066(5) . ?
Fe C4 2.108(5) . ?
Fe C3 2.073(5) . ?
Cl3 C61 1.782(7) . ?
Cl4 C61 1.739(7) . ?
P1 C1 1.799(5) . ?
P1 C11 1.811(5) . ?
P1 C17 1.822(5) . ?
P2 C2 1.790(5) . ?
P2 C29 1.803(5) . ?
P2 C23 1.830(5) . ?
C1 C2 1.438(6) . ?
C1 C5 1.428(6) . ?
C2 C3 1.437(6) . ?
C29 C34 1.384(7) . ?
C29 C30 1.401(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.377(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.384(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.386(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.379(7) . ?
C30 H30 0.9500 . ?
C23 C28 1.387(7) . ?
C23 C24 1.379(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.369(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.368(8) . ?
C26 H26 0.9500 . ?
C26 C25 1.382(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.376(7) . ?
C24 H24 0.9500 . ?
C8 C9 1.427(7) . ?
C8 C7 1.412(7) . ?
C8 C57 1.524(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(6) . ?
C10 H10 0.9500 . ?
C10 C6 1.434(6) . ?
C6 B 1.563(7) . ?
C6 C7 1.442(7) . ?
B C48 1.571(8) . ?
B C39 1.589(7) . ?
C48 C49 1.412(7) . ?
C48 C53 1.417(7) . ?
C49 C50 1.386(8) . ?
C49 C54 1.502(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.382(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(7) . ?
C52 C51 1.371(8) . ?
C53 C56 1.520(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C39 C40 1.403(7) . ?
C39 C44 1.407(7) . ?
C40 C41 1.387(7) . ?
C40 C45 1.501(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.379(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.400(7) . ?
C43 C42 1.382(8) . ?
C44 C47 1.514(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C7 H7 0.9500 . ?
C57 C58 1.515(7) . ?
C57 C59 1.537(8) . ?
C57 C60 1.523(7) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C4 1.420(7) . ?
C4 C3 1.414(7) . ?
C4 C35 1.523(7) . ?
C3 H3 0.9500 . ?
C35 C36 1.534(7) . ?
C35 C38 1.521(8) . ?
C35 C37 1.526(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C21 1.391(7) . ?
C22 C17 1.381(7) . ?
C21 H21 0.9500 . ?
C21 C20 1.380(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.381(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.381(7) . ?
C18 H18 0.9500 . ?
C18 C17 1.400(7) . ?
C11 C12 1.392(7) . ?
C11 C16 1.384(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(7) . ?
C16 H16 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C51 C55 1.511(8) . ?
C42 C46 1.514(8) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 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
Cl2 Pt Cl1 88.57(4) . . ?
P1 Pt Cl2 176.56(5) . . ?
P1 Pt Cl1 92.46(4) . . ?
P1 Pt P2 85.46(4) . . ?
P2 Pt Cl2 93.20(4) . . ?
P2 Pt Cl1 174.26(5) . . ?
C1 Fe C8 124.76(18) . . ?
C1 Fe C9 105.63(18) . . ?
C1 Fe C10 118.01(18) . . ?
C1 Fe C6 153.51(18) . . ?
C1 Fe C7 162.35(18) . . ?
C1 Fe C5 40.64(18) . . ?
C1 Fe C4 68.11(18) . . ?
C1 Fe C3 68.82(18) . . ?
C2 Fe C1 41.33(17) . . ?
C2 Fe C8 162.79(18) . . ?
C2 Fe C9 125.89(18) . . ?
C2 Fe C10 108.28(18) . . ?
C2 Fe C6 120.57(18) . . ?
C2 Fe C7 155.90(18) . . ?
C2 Fe C5 68.15(18) . . ?
C2 Fe C4 67.82(18) . . ?
C2 Fe C3 40.97(17) . . ?
C9 Fe C8 39.92(19) . . ?
C9 Fe C6 67.55(18) . . ?
C9 Fe C5 118.33(19) . . ?
C9 Fe C4 152.82(19) . . ?
C9 Fe C3 165.05(19) . . ?
C10 Fe C8 66.93(19) . . ?
C10 Fe C9 39.78(18) . . ?
C10 Fe C6 40.38(18) . . ?
C10 Fe C7 67.40(19) . . ?
C10 Fe C5 152.07(18) . . ?
C10 Fe C4 166.74(19) . . ?
C10 Fe C3 129.40(18) . . ?
C6 Fe C8 67.38(18) . . ?
C6 Fe C4 129.57(18) . . ?
C7 Fe C8 39.50(18) . . ?
C7 Fe C9 67.01(19) . . ?
C7 Fe C6 40.56(18) . . ?
C7 Fe C5 127.14(19) . . ?
C7 Fe C4 110.61(19) . . ?
C7 Fe C3 122.23(19) . . ?
C5 Fe C8 107.83(19) . . ?
C5 Fe C6 165.44(19) . . ?
C5 Fe C4 39.77(18) . . ?
C5 Fe C3 67.13(19) . . ?
C4 Fe C8 120.6(2) . . ?
C3 Fe C8 154.55(19) . . ?
C3 Fe C6 110.86(18) . . ?
C3 Fe C4 39.52(19) . . ?
C1 P1 Pt 107.09(15) . . ?
C1 P1 C11 108.6(2) . . ?
C1 P1 C17 107.4(2) . . ?
C11 P1 Pt 121.23(17) . . ?
C11 P1 C17 103.7(2) . . ?
C17 P1 Pt 108.10(15) . . ?
C2 P2 Pt 107.34(15) . . ?
C2 P2 C29 109.2(2) . . ?
C2 P2 C23 103.5(2) . . ?
C29 P2 Pt 121.67(17) . . ?
C29 P2 C23 104.9(2) . . ?
C23 P2 Pt 108.79(16) . . ?
P1 C1 Fe 127.6(2) . . ?
C2 C1 Fe 68.7(3) . . ?
C2 C1 P1 117.2(3) . . ?
C5 C1 Fe 70.4(3) . . ?
C5 C1 P1 136.3(4) . . ?
C5 C1 C2 106.4(4) . . ?
P2 C2 Fe 129.2(2) . . ?
C1 C2 Fe 69.9(3) . . ?
C1 C2 P2 115.3(3) . . ?
C3 C2 Fe 71.2(3) . . ?
C3 C2 P2 136.1(4) . . ?
C3 C2 C1 108.1(4) . . ?
C34 C29 P2 121.2(4) . . ?
C34 C29 C30 119.3(4) . . ?
C30 C29 P2 119.5(4) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 119.9(5) . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 119.7 . . ?
C34 C33 C32 120.6(5) . . ?
C32 C33 H33 119.7 . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C31 120.2(4) . . ?
C31 C32 H32 119.9 . . ?
C32 C31 H31 120.4 . . ?
C30 C31 C32 119.3(5) . . ?
C30 C31 H31 120.4 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(5) . . ?
C31 C30 H30 119.7 . . ?
C28 C23 P2 122.6(4) . . ?
C24 C23 P2 118.4(4) . . ?
C24 C23 C28 119.0(5) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 119.9(5) . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 119.5 . . ?
C26 C27 C28 121.0(5) . . ?
C26 C27 H27 119.5 . . ?
C27 C26 H26 120.2 . . ?
C27 C26 C25 119.6(5) . . ?
C25 C26 H26 120.2 . . ?
C26 C25 H25 120.1 . . ?
C24 C25 C26 119.7(5) . . ?
C24 C25 H25 120.1 . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.8(5) . . ?
C25 C24 H24 119.6 . . ?
C9 C8 Fe 67.8(3) . . ?
C9 C8 C57 125.1(4) . . ?
C7 C8 Fe 67.9(3) . . ?
C7 C8 C9 106.3(4) . . ?
C7 C8 C57 127.6(4) . . ?
C57 C8 Fe 137.7(4) . . ?
Fe C9 H9 124.0 . . ?
C8 C9 Fe 72.2(3) . . ?
C8 C9 H9 125.5 . . ?
C10 C9 Fe 69.8(3) . . ?
C10 C9 C8 108.9(4) . . ?
C10 C9 H9 125.5 . . ?
Fe C10 H10 124.3 . . ?
C9 C10 Fe 70.4(3) . . ?
C9 C10 H10 125.3 . . ?
C9 C10 C6 109.4(4) . . ?
C6 C10 Fe 71.6(3) . . ?
C6 C10 H10 125.3 . . ?
C10 C6 Fe 68.0(3) . . ?
C10 C6 B 130.5(4) . . ?
C10 C6 C7 104.9(4) . . ?
B C6 Fe 149.1(4) . . ?
C7 C6 Fe 68.1(3) . . ?
C7 C6 B 118.3(4) . . ?
C6 B C48 117.8(4) . . ?
C6 B C39 119.5(4) . . ?
C48 B C39 121.5(4) . . ?
C49 C48 B 120.7(5) . . ?
C49 C48 C53 116.7(5) . . ?
C53 C48 B 122.5(4) . . ?
C48 C49 C54 122.7(5) . . ?
C50 C49 C48 119.9(5) . . ?
C50 C49 C54 117.5(5) . . ?
C49 C50 H50 118.4 . . ?
C51 C50 C49 123.2(5) . . ?
C51 C50 H50 118.4 . . ?
C53 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
C51 C52 C53 122.1(5) . . ?
C48 C53 C56 124.9(4) . . ?
C52 C53 C48 120.8(5) . . ?
C52 C53 C56 114.2(5) . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C40 C39 B 123.3(4) . . ?
C40 C39 C44 117.8(5) . . ?
C44 C39 B 118.8(4) . . ?
C39 C40 C45 121.6(5) . . ?
C41 C40 C39 120.4(5) . . ?
C41 C40 C45 117.8(5) . . ?
C40 C41 H41 118.7 . . ?
C42 C41 C40 122.6(5) . . ?
C42 C41 H41 118.7 . . ?
C44 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
C42 C43 C44 122.5(5) . . ?
C39 C44 C47 121.1(5) . . ?
C43 C44 C39 119.7(5) . . ?
C43 C44 C47 119.2(5) . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
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 . . ?
Fe C7 H7 122.8 . . ?
C8 C7 Fe 72.6(3) . . ?
C8 C7 C6 110.1(4) . . ?
C8 C7 H7 124.9 . . ?
C6 C7 Fe 71.3(3) . . ?
C6 C7 H7 124.9 . . ?
C8 C57 C59 106.0(4) . . ?
C58 C57 C8 112.4(4) . . ?
C58 C57 C59 109.2(4) . . ?
C58 C57 C60 110.5(5) . . ?
C60 C57 C8 110.8(4) . . ?
C60 C57 C59 107.7(5) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Fe C5 H5 125.7 . . ?
C1 C5 Fe 68.9(3) . . ?
C1 C5 H5 125.2 . . ?
C4 C5 Fe 71.7(3) . . ?
C4 C5 C1 109.5(4) . . ?
C4 C5 H5 125.2 . . ?
C5 C4 Fe 68.5(3) . . ?
C5 C4 C35 125.6(5) . . ?
C3 C4 Fe 68.9(3) . . ?
C3 C4 C5 107.7(4) . . ?
C3 C4 C35 126.1(4) . . ?
C35 C4 Fe 134.4(4) . . ?
Fe C3 H3 126.2 . . ?
C2 C3 Fe 67.9(3) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 Fe 71.6(3) . . ?
C4 C3 C2 108.2(4) . . ?
C4 C3 H3 125.9 . . ?
C4 C35 C36 111.7(4) . . ?
C4 C35 C37 111.5(4) . . ?
C38 C35 C4 105.4(4) . . ?
C38 C35 C36 110.1(5) . . ?
C38 C35 C37 109.2(5) . . ?
C37 C35 C36 108.9(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
C17 C22 C21 119.7(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0(5) . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C19 120.5(5) . . ?
C19 C20 H20 119.7 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0(5) . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.7(5) . . ?
C17 C18 H18 120.1 . . ?
C12 C11 P1 121.5(4) . . ?
C16 C11 P1 119.0(4) . . ?
C16 C11 C12 119.5(5) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(5) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.3(6) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(5) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(6) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 119.6(6) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
Cl3 C61 H61A 109.1 . . ?
Cl3 C61 H61B 109.1 . . ?
Cl4 C61 Cl3 112.3(4) . . ?
Cl4 C61 H61A 109.1 . . ?
Cl4 C61 H61B 109.1 . . ?
H61A C61 H61B 107.9 . . ?
C22 C17 P1 123.6(4) . . ?
C22 C17 C18 120.1(5) . . ?
C18 C17 P1 116.2(4) . . ?
C50 C51 C55 122.5(6) . . ?
C52 C51 C50 117.1(5) . . ?
C52 C51 C55 120.4(6) . . ?
C41 C42 C43 117.0(5) . . ?
C41 C42 C46 121.8(6) . . ?
C43 C42 C46 121.1(6) . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C42 C46 H46A 109.5 . . ?
C42 C46 H46B 109.5 . . ?
C42 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
Pt P1 C1 Fe -65.9(3) . . . . ?
Pt P1 C1 C2 17.2(4) . . . . ?
Pt P1 C1 C5 -167.1(5) . . . . ?
Pt P1 C11 C12 18.6(5) . . . . ?
Pt P1 C11 C16 -163.7(3) . . . . ?
Pt P1 C17 C22 -116.3(4) . . . . ?
Pt P1 C17 C18 60.0(4) . . . . ?
Pt P2 C2 Fe 63.3(3) . . . . ?
Pt P2 C2 C1 -20.8(4) . . . . ?
Pt P2 C2 C3 167.5(4) . . . . ?
Pt P2 C29 C34 -25.5(5) . . . . ?
Pt P2 C29 C30 153.8(3) . . . . ?
Pt P2 C23 C28 132.4(4) . . . . ?
Pt P2 C23 C24 -47.4(4) . . . . ?
Fe C1 C2 P2 124.8(3) . . . . ?
Fe C1 C2 C3 -61.2(3) . . . . ?
Fe C1 C5 C4 60.4(3) . . . . ?
Fe C2 C3 C4 -60.4(3) . . . . ?
Fe C8 C9 C10 60.5(3) . . . . ?
Fe C8 C7 C6 -61.8(3) . . . . ?
Fe C8 C57 C58 29.0(7) . . . . ?
Fe C8 C57 C59 148.1(5) . . . . ?
Fe C8 C57 C60 -95.3(6) . . . . ?
Fe C9 C10 C6 61.3(3) . . . . ?
Fe C10 C6 B -150.8(5) . . . . ?
Fe C10 C6 C7 58.4(3) . . . . ?
Fe C6 B C48 -140.9(6) . . . . ?
Fe C6 B C39 51.5(9) . . . . ?
Fe C6 C7 C8 62.6(3) . . . . ?
Fe C5 C4 C3 57.9(3) . . . . ?
Fe C5 C4 C35 -130.0(5) . . . . ?
Fe C4 C3 C2 58.2(3) . . . . ?
Fe C4 C35 C36 57.1(7) . . . . ?
Fe C4 C35 C38 176.7(4) . . . . ?
Fe C4 C35 C37 -65.0(6) . . . . ?
P1 C1 C2 Fe -122.4(3) . . . . ?
P1 C1 C2 P2 2.4(5) . . . . ?
P1 C1 C2 C3 176.4(3) . . . . ?
P1 C1 C5 Fe 124.4(5) . . . . ?
P1 C1 C5 C4 -175.2(4) . . . . ?
P1 C11 C12 C13 175.7(4) . . . . ?
P1 C11 C16 C15 -177.0(4) . . . . ?
P2 C2 C3 Fe -127.4(5) . . . . ?
P2 C2 C3 C4 172.1(4) . . . . ?
P2 C29 C34 C33 178.8(4) . . . . ?
P2 C29 C30 C31 -178.9(4) . . . . ?
P2 C23 C28 C27 -179.4(4) . . . . ?
P2 C23 C24 C25 179.2(5) . . . . ?
C1 P1 C11 C12 -106.0(4) . . . . ?
C1 P1 C11 C16 71.8(4) . . . . ?
C1 P1 C17 C22 -1.1(5) . . . . ?
C1 P1 C17 C18 175.2(3) . . . . ?
C1 C2 C3 Fe 60.5(3) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C1 C5 C4 Fe -58.7(3) . . . . ?
C1 C5 C4 C3 -0.8(5) . . . . ?
C1 C5 C4 C35 171.3(4) . . . . ?
C2 P2 C29 C34 100.3(4) . . . . ?
C2 P2 C29 C30 -80.3(4) . . . . ?
C2 P2 C23 C28 18.5(4) . . . . ?
C2 P2 C23 C24 -161.3(4) . . . . ?
C2 C1 C5 Fe -59.6(3) . . . . ?
C2 C1 C5 C4 0.8(5) . . . . ?
C29 P2 C2 Fe -70.5(3) . . . . ?
C29 P2 C2 C1 -154.5(3) . . . . ?
C29 P2 C2 C3 33.8(5) . . . . ?
C29 P2 C23 C28 -96.0(4) . . . . ?
C29 P2 C23 C24 84.3(4) . . . . ?
C29 C34 C33 C32 0.1(8) . . . . ?
C34 C29 C30 C31 0.5(7) . . . . ?
C34 C33 C32 C31 0.3(8) . . . . ?
C33 C32 C31 C30 -0.3(8) . . . . ?
C32 C31 C30 C29 -0.1(7) . . . . ?
C30 C29 C34 C33 -0.5(7) . . . . ?
C23 P2 C2 Fe 178.2(3) . . . . ?
C23 P2 C2 C1 94.2(4) . . . . ?
C23 P2 C2 C3 -77.5(5) . . . . ?
C23 P2 C29 C34 -149.3(4) . . . . ?
C23 P2 C29 C30 30.1(4) . . . . ?
C23 C28 C27 C26 -0.2(8) . . . . ?
C28 C23 C24 C25 -0.6(8) . . . . ?
C28 C27 C26 C25 0.1(8) . . . . ?
C27 C26 C25 C24 -0.3(9) . . . . ?
C26 C25 C24 C23 0.5(9) . . . . ?
C24 C23 C28 C27 0.4(7) . . . . ?
C8 C9 C10 Fe -62.0(3) . . . . ?
C8 C9 C10 C6 -0.7(5) . . . . ?
C9 C8 C7 Fe 57.1(3) . . . . ?
C9 C8 C7 C6 -4.7(5) . . . . ?
C9 C8 C57 C58 -66.0(7) . . . . ?
C9 C8 C57 C59 53.2(6) . . . . ?
C9 C8 C57 C60 169.8(5) . . . . ?
C9 C10 C6 Fe -60.5(3) . . . . ?
C9 C10 C6 B 148.7(5) . . . . ?
C9 C10 C6 C7 -2.1(5) . . . . ?
C10 C6 B C48 -22.9(8) . . . . ?
C10 C6 B C39 169.5(5) . . . . ?
C10 C6 C7 Fe -58.4(3) . . . . ?
C10 C6 C7 C8 4.2(5) . . . . ?
C6 B C48 C49 144.2(5) . . . . ?
C6 B C48 C53 -39.9(7) . . . . ?
C6 B C39 C40 -78.4(6) . . . . ?
C6 B C39 C44 101.3(6) . . . . ?
B C6 C7 Fe 146.5(4) . . . . ?
B C6 C7 C8 -150.9(4) . . . . ?
B C48 C49 C50 -179.2(5) . . . . ?
B C48 C49 C54 0.4(8) . . . . ?
B C48 C53 C52 -179.2(5) . . . . ?
B C48 C53 C56 -3.4(7) . . . . ?
B C39 C40 C41 179.5(5) . . . . ?
B C39 C40 C45 -5.7(7) . . . . ?
B C39 C44 C43 -178.5(5) . . . . ?
B C39 C44 C47 1.2(7) . . . . ?
C48 B C39 C40 114.5(6) . . . . ?
C48 B C39 C44 -65.8(7) . . . . ?
C48 C49 C50 C51 -2.5(9) . . . . ?
C49 C48 C53 C52 -3.1(7) . . . . ?
C49 C48 C53 C56 172.7(5) . . . . ?
C49 C50 C51 C52 -1.4(9) . . . . ?
C49 C50 C51 C55 179.7(6) . . . . ?
C53 C48 C49 C50 4.7(7) . . . . ?
C53 C48 C49 C54 -175.7(5) . . . . ?
C53 C52 C51 C50 3.0(8) . . . . ?
C53 C52 C51 C55 -178.0(5) . . . . ?
C54 C49 C50 C51 177.8(5) . . . . ?
C39 B C48 C49 -48.4(7) . . . . ?
C39 B C48 C53 127.5(5) . . . . ?
C39 C40 C41 C42 -0.3(8) . . . . ?
C40 C39 C44 C43 1.2(7) . . . . ?
C40 C39 C44 C47 -179.1(5) . . . . ?
C40 C41 C42 C43 -0.2(8) . . . . ?
C40 C41 C42 C46 177.3(5) . . . . ?
C44 C39 C40 C41 -0.2(7) . . . . ?
C44 C39 C40 C45 174.6(5) . . . . ?
C44 C43 C42 C41 1.2(9) . . . . ?
C44 C43 C42 C46 -176.3(6) . . . . ?
C45 C40 C41 C42 -175.4(5) . . . . ?
C7 C8 C9 Fe -57.2(3) . . . . ?
C7 C8 C9 C10 3.3(5) . . . . ?
C7 C8 C57 C58 127.1(5) . . . . ?
C7 C8 C57 C59 -113.7(6) . . . . ?
C7 C8 C57 C60 2.8(7) . . . . ?
C7 C6 B C48 124.8(5) . . . . ?
C7 C6 B C39 -42.9(7) . . . . ?
C57 C8 C9 Fe 133.6(5) . . . . ?
C57 C8 C9 C10 -165.9(5) . . . . ?
C57 C8 C7 Fe -134.0(5) . . . . ?
C57 C8 C7 C6 164.2(5) . . . . ?
C5 C1 C2 Fe 60.7(3) . . . . ?
C5 C1 C2 P2 -174.4(3) . . . . ?
C5 C1 C2 C3 -0.5(5) . . . . ?
C5 C4 C3 Fe -57.7(3) . . . . ?
C5 C4 C3 C2 0.5(5) . . . . ?
C5 C4 C35 C36 151.2(5) . . . . ?
C5 C4 C35 C38 -89.2(6) . . . . ?
C5 C4 C35 C37 29.2(7) . . . . ?
C3 C4 C35 C36 -38.2(7) . . . . ?
C3 C4 C35 C38 81.4(6) . . . . ?
C3 C4 C35 C37 -160.2(5) . . . . ?
C35 C4 C3 Fe 130.3(5) . . . . ?
C35 C4 C3 C2 -171.5(4) . . . . ?
C22 C21 C20 C19 0.3(8) . . . . ?
C21 C22 C17 P1 176.8(4) . . . . ?
C21 C22 C17 C18 0.6(7) . . . . ?
C21 C20 C19 C18 -0.7(8) . . . . ?
C20 C19 C18 C17 1.1(8) . . . . ?
C19 C18 C17 P1 -177.5(4) . . . . ?
C19 C18 C17 C22 -1.1(7) . . . . ?
C11 P1 C1 Fe 66.6(3) . . . . ?
C11 P1 C1 C2 149.8(4) . . . . ?
C11 P1 C1 C5 -34.6(6) . . . . ?
C11 P1 C17 C22 113.8(4) . . . . ?
C11 P1 C17 C18 -69.9(4) . . . . ?
C11 C12 C13 C14 2.2(7) . . . . ?
C12 C11 C16 C15 0.8(7) . . . . ?
C12 C13 C14 C15 -1.1(8) . . . . ?
C13 C14 C15 C16 -0.1(8) . . . . ?
C14 C15 C16 C11 0.3(8) . . . . ?
C16 C11 C12 C13 -2.0(7) . . . . ?
C17 P1 C1 Fe 178.2(3) . . . . ?
C17 P1 C1 C2 -98.7(4) . . . . ?
C17 P1 C1 C5 77.0(5) . . . . ?
C17 P1 C11 C12 140.0(4) . . . . ?
C17 P1 C11 C16 -42.2(4) . . . . ?
C17 C22 C21 C20 -0.2(8) . . . . ?
C51 C52 C53 C48 -0.7(8) . . . . ?
C51 C52 C53 C56 -176.9(5) . . . . ?
C42 C43 C44 C39 -1.8(9) . . . . ?
C42 C43 C44 C47 178.6(5) . . . . ?

_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 0.344 0.000 0.000 759.4 135.2 CH2Cl2
2 -0.489 0.500 0.500 759.4 135.2 CH2Cl2

_vrf_PLAT868_Compound_4          
;
PROBLEM: ALERTS Due to the Use of _smtbx_masks Suppressed
RESPONSE: During the structure refinement, the atoms of 
CH2Cl2 solvent molecules were observed but these molecules 
are badly disordered and any attempt to modelise these 
solvent molecules failed. The Squeeze routine in Platon 
(Spek, A.L. (2003), J. Appl. Cryst. 36, 7-13) was used 
and the hkl intensity were modified accordingly for a 
total of 270 solvent electrons per unit cell, ie about 
1.6 dichloromethane molecule par asymetric (or formula) 
unit, which gives in total 2.6 dichloromethane molecules.
;

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a mylar loop with oil'
_olex2_submission_special_instructions 'No special instructions were received'
