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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_XAXMEP_isotropic_jorge-DZP
_audit_block_doi                 10.5517/ccdc.csd.cc27gldq
_database_code_depnum_ccdc_archive 'CCDC 2069603'
loop_
_audit_author_name
_audit_author_address
'Magdalena Woinska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2020-07-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            '[Cp*Os(PCy3)H4][BF4]'
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C28 H52 Os P, B F4'
_chemical_formula_sum            'C28 H52 B F4 Os P'
_chemical_formula_weight         696.74
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
B 0.00130 0.00070 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
F 0.01710 0.01030 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Os -1.21650 7.60300 28.18940 16.15500 14.93050 5.67589 1.62903 8.97948 0.38266
48.16470 11.0004997253
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.9295(2)
_cell_length_b                   9.71790(10)
_cell_length_c                   17.18190(10)
_cell_angle_alpha                94.1140(10)
_cell_angle_beta                 90.0340(10)
_cell_angle_gamma                101.3690(10)
_cell_volume                     1457.79(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    199(2)
_exptl_absorpt_coefficient_mu    4.472
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   Integration
_exptl_crystal_density_diffrn    1.5871
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             702.1115
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9506
_diffrn_reflns_theta_full        28.2823
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.14
_diffrn_ambient_temperature      199(2)
_diffrn_measured_fraction_theta_full 0.9174
_diffrn_measured_fraction_theta_max 0.9174
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5952
_reflns_number_total             6629
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.9971
_refine_diff_density_min         -1.5411
_refine_diff_density_rms         0.1926
_refine_ls_d_res_high            0.7500
_refine_ls_d_res_low             9.5016
_refine_ls_goodness_of_fit_ref   1.6518
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0333
_refine_ls_restrained_S_all      1.6518
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0681
_refine_special_details          
;
Hirshfeld Atom Refinement (HAR):
  .  Aspherical atomic scattering factors obtained from 
     Hirshfeld partitioning of molecular electron density
     derived from molecular wavefunction. Crystal field
     effect is modelled in the course of wavefunction
     calculations by embedding the system in a cluster of
	 Hirshfeld partition derived atomic multipoles for
	 molecules within certain radius from the system or
	 performing wave function calculations for a cluster of
	 molecules surrounding the system. Software used for
	 quantum mechanical calculations: Gaussian16. Software
	 used to partition electron density: HORTON. DiSCaMB
	 library used to obtain aspherical atomic scattering
	 factors.
  .  Level of theory: DFT(B3LYP)/jorge-DZP 
  .  Cluster of multipoles: radius=8 angstrom
  .  H thermal motions refined isotropically.
  .  Aspherical atomic scattering factors obtained with the
     DiSCaMB library were applied in a least squares refinement
	 based on Fsqd as implemented in olex2.refine (this is called
	 a DiSCaMB-HAR cycle). The resulting geometry was used to obtain
	 updated aspherical atomic scattering factors to perform a new
	 least squares refinement. DiSCaMB-HAR cycles were repeated until
	 the desired similarity between the structures obtained in two
	 following cycles was achieved (maximum ratio of parameter shift
	 to standard uncertainty < 1).
1. Others
 Fixed Uiso: H31(0.0001)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Os Os 0.222574(18) 0.241117(17) 0.197798(9) 0.01834(5) Uani 1.000000 .
H1 H 0.308(4) 0.407(4) 0.225(2) 0.002(9) Uiso 1.000000 .
H2 H 0.149(6) 0.106(5) 0.249(3) 0.040(15) Uiso 1.000000 .
H3 H 0.353(6) 0.173(6) 0.244(3) 0.032(15) Uiso 1.000000 .
H4 H 0.401(6) 0.292(6) 0.230(3) 0.040(17) Uiso 1.000000 .
C1 C 0.0492(5) 0.2383(4) 0.0981(2) 0.0249(9) Uani 1.000000 .
C2 C 0.0777(5) 0.0986(4) 0.1024(2) 0.0243(9) Uani 1.000000 .
C3 C 0.2383(5) 0.1026(5) 0.0888(2) 0.0281(10) Uani 1.000000 .
C4 C 0.3081(5) 0.2455(5) 0.0744(2) 0.0284(10) Uani 1.000000 .
C5 C 0.1909(5) 0.3280(5) 0.0810(2) 0.0273(10) Uani 1.000000 .
C6 C -0.1047(6) 0.2794(6) 0.0989(3) 0.0382(12) Uani 1.000000 .
H6A H -0.138(7) 0.277(6) 0.037(4) 0.065(19) Uiso 1.000000 .
H6B H -0.090(7) 0.383(7) 0.123(4) 0.07(2) Uiso 1.000000 .
H6C H -0.191(7) 0.196(7) 0.127(4) 0.07(2) Uiso 1.000000 .
C8 C 0.3148(8) -0.0213(6) 0.0811(4) 0.0493(15) Uani 1.000000 .
H8A H 0.427(10) -0.001(8) 0.108(5) 0.12(3) Uiso 1.000000 .
H8B H 0.312(11) -0.066(10) 0.016(6) 0.14(4) Uiso 1.000000 .
H8C H 0.270(8) -0.107(8) 0.120(5) 0.09(2) Uiso 1.000000 .
C7 C -0.0405(7) -0.0334(6) 0.1070(3) 0.0406(13) Uani 1.000000 .
H7A H 0.008(8) -0.099(7) 0.136(5) 0.09(3) Uiso 1.000000 .
H7B H -0.074(9) -0.097(8) 0.058(5) 0.11(3) Uiso 1.000000 .
H7C H -0.154(10) -0.006(8) 0.123(5) 0.11(3) Uiso 1.000000 .
C9 C 0.4688(7) 0.2973(7) 0.0497(4) 0.0477(14) Uani 1.000000 .
H9A H 0.471(7) 0.292(6) -0.015(4) 0.057(18) Uiso 1.000000 .
H9B H 0.546(7) 0.241(6) 0.070(4) 0.07(2) Uiso 1.000000 .
H9C H 0.525(8) 0.417(8) 0.064(4) 0.09(3) Uiso 1.000000 .
C10 C 0.2105(7) 0.4768(5) 0.0593(3) 0.0403(13) Uani 1.000000 .
H10A H 0.212(9) 0.478(8) -0.002(5) 0.10(3) Uiso 1.000000 .
H10B H 0.320(9) 0.545(8) 0.080(5) 0.10(3) Uiso 1.000000 .
H10C H 0.113(8) 0.530(7) 0.087(4) 0.07(2) Uiso 1.000000 .
P P 0.11853(11) 0.33050(10) 0.31290(6) 0.0154(2) Uani 1.000000 .
C11 C 0.1606(4) 0.5251(4) 0.3289(2) 0.0198(8) Uani 1.000000 .
H11 H 0.111(5) 0.546(5) 0.389(3) 0.031(13) Uiso 1.000000 .
C12 C 0.3324(5) 0.5862(4) 0.3363(3) 0.0254(9) Uani 1.000000 .
H12A H 0.397(6) 0.532(5) 0.380(3) 0.044(15) Uiso 1.000000 .
H12B H 0.385(5) 0.557(4) 0.277(3) 0.022(12) Uiso 1.000000 .
C13 C 0.3644(6) 0.7465(5) 0.3529(3) 0.0347(11) Uani 1.000000 .
H13A H 0.311(6) 0.775(5) 0.409(3) 0.041(15) Uiso 1.000000 .
H13B H 0.489(8) 0.785(7) 0.361(4) 0.09(2) Uiso 1.000000 .
C14 C 0.2915(6) 0.8156(5) 0.2898(4) 0.0381(12) Uani 1.000000 .
H14A H 0.349(7) 0.798(6) 0.233(4) 0.07(2) Uiso 1.000000 .
H14B H 0.318(8) 0.929(8) 0.300(4) 0.09(2) Uiso 1.000000 .
C15 C 0.1208(5) 0.7570(5) 0.2840(3) 0.0350(11) Uani 1.000000 .
H15A H 0.058(6) 0.807(5) 0.242(3) 0.039(15) Uiso 1.000000 .
H15B H 0.067(6) 0.782(5) 0.343(3) 0.041(15) Uiso 1.000000 .
C16 C 0.0857(5) 0.5968(4) 0.2672(3) 0.0271(10) Uani 1.000000 .
H16A H -0.038(7) 0.557(6) 0.264(4) 0.07(2) Uiso 1.000000 .
H16B H 0.129(6) 0.565(5) 0.209(3) 0.041(15) Uiso 1.000000 .
C21 C -0.0926(4) 0.2829(4) 0.3142(2) 0.0178(8) Uani 1.000000 .
H21 H -0.124(5) 0.341(5) 0.266(3) 0.037(14) Uiso 1.000000 .
C22 C -0.1595(5) 0.1266(4) 0.2914(3) 0.0218(9) Uani 1.000000 .
H22A H -0.108(6) 0.093(5) 0.232(3) 0.044(16) Uiso 1.000000 .
H22B H -0.136(6) 0.056(5) 0.336(3) 0.044(15) Uiso 1.000000 .
C23 C -0.3339(5) 0.1002(4) 0.2818(3) 0.0252(9) Uani 1.000000 .
H23A H -0.366(5) 0.164(5) 0.231(3) 0.035(14) Uiso 1.000000 .
H23B H -0.376(6) -0.017(6) 0.268(3) 0.052(17) Uiso 1.000000 .
C24 C -0.4072(5) 0.1488(5) 0.3568(3) 0.0248(9) Uani 1.000000 .
H24A H -0.533(5) 0.140(5) 0.348(3) 0.030(13) Uiso 1.000000 .
H24B H -0.391(6) 0.077(5) 0.407(3) 0.048(16) Uiso 1.000000 .
C25 C -0.3421(5) 0.3039(5) 0.3798(3) 0.0269(9) Uani 1.000000 .
H25A H -0.393(6) 0.340(5) 0.434(3) 0.050(16) Uiso 1.000000 .
H25B H -0.379(6) 0.369(5) 0.331(3) 0.045(16) Uiso 1.000000 .
C26 C -0.1671(5) 0.3304(5) 0.3896(3) 0.0242(9) Uani 1.000000 .
H26A H -0.125(5) 0.435(5) 0.406(3) 0.033(13) Uiso 1.000000 .
H26B H -0.138(6) 0.260(5) 0.437(3) 0.042(15) Uiso 1.000000 .
C31 C 0.2015(4) 0.2743(4) 0.4026(2) 0.0180(8) Uani 1.000000 .
H31 H 0.332(4) 0.279(4) 0.393(2) 0.000100 Uiso 1.000000 .
C32 C 0.1875(5) 0.3636(4) 0.4797(2) 0.0218(9) Uani 1.000000 .
H32A H 0.228(7) 0.480(7) 0.476(4) 0.07(2) Uiso 1.000000 .
H32B H 0.069(5) 0.351(5) 0.494(3) 0.030(13) Uiso 1.000000 .
C33 C 0.2770(5) 0.3166(5) 0.5459(3) 0.0270(9) Uani 1.000000 .
H33A H 0.406(6) 0.329(5) 0.532(3) 0.032(13) Uiso 1.000000 .
H33B H 0.253(6) 0.365(6) 0.606(3) 0.051(17) Uiso 1.000000 .
C34 C 0.2204(5) 0.1608(5) 0.5576(2) 0.0249(9) Uani 1.000000 .
H34A H 0.286(6) 0.120(5) 0.602(3) 0.045(15) Uiso 1.000000 .
H34B H 0.108(5) 0.140(5) 0.579(3) 0.031(13) Uiso 1.000000 .
C35 C 0.2320(5) 0.0698(4) 0.4823(2) 0.0243(9) Uani 1.000000 .
H35A H 0.174(6) -0.054(6) 0.486(3) 0.050(17) Uiso 1.000000 .
H35B H 0.358(7) 0.071(6) 0.464(3) 0.057(18) Uiso 1.000000 .
C36 C 0.1438(5) 0.1177(4) 0.4153(2) 0.0212(8) Uani 1.000000 .
H36A H 0.010(6) 0.099(5) 0.429(3) 0.040(15) Uiso 1.000000 .
H36B H 0.142(5) 0.051(5) 0.364(3) 0.036(13) Uiso 1.000000 .
B B 0.3096(7) 0.3653(7) 0.8135(4) 0.0425(15) Uani 1.000000 .
F1 F 0.1958(4) 0.3608(4) 0.8668(2) 0.0736(11) Uani 1.000000 .
F2 F 0.2648(5) 0.2598(5) 0.7558(3) 0.0923(14) Uani 1.000000 .
F3 F 0.4448(5) 0.3548(5) 0.8468(3) 0.0978(15) Uani 1.000000 .
F4 F 0.3298(5) 0.4929(5) 0.7813(3) 0.1024(16) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os H1 1.68(3) . ?
Os H2 1.66(5) . ?
Os H3 1.68(5) . ?
Os H4 1.66(5) . ?
Os C1 2.303(4) . ?
Os C2 2.290(4) . ?
Os C3 2.247(4) . ?
Os C4 2.254(4) . ?
Os C5 2.271(4) . ?
Os P 2.3670(10) . ?
C1 C2 1.437(6) . ?
C1 C5 1.431(6) . ?
C1 C6 1.505(6) . ?
C2 C3 1.446(6) . ?
C2 C7 1.499(6) . ?
C3 C4 1.445(6) . ?
C3 C8 1.495(7) . ?
C4 C5 1.438(6) . ?
C4 C9 1.497(7) . ?
C5 C10 1.496(6) . ?
C6 H6A 1.10(7) . ?
C6 H6B 1.05(6) . ?
C6 H6C 1.14(6) . ?
C8 H8A 1.08(9) . ?
C8 H8B 1.16(10) . ?
C8 H8C 1.12(8) . ?
C7 H7A 1.00(8) . ?
C7 H7B 1.02(8) . ?
C7 H7C 1.12(9) . ?
C9 H9A 1.12(6) . ?
C9 H9B 1.04(7) . ?
C9 H9C 1.18(7) . ?
C10 H10A 1.06(8) . ?
C10 H10B 1.11(8) . ?
C10 H10C 1.18(7) . ?
P C11 1.854(4) . ?
P C21 1.851(4) . ?
P C31 1.871(4) . ?
C11 H11 1.14(5) . ?
C11 C12 1.533(5) . ?
C11 C16 1.532(6) . ?
C12 H12A 1.16(6) . ?
C12 H12B 1.16(5) . ?
C12 C13 1.533(6) . ?
C13 H13A 1.12(5) . ?
C13 H13B 1.10(7) . ?
C13 C14 1.526(7) . ?
C14 H14A 1.13(6) . ?
C14 H14B 1.09(7) . ?
C14 C15 1.519(7) . ?
C15 H15A 1.11(5) . ?
C15 H15B 1.16(5) . ?
C15 C16 1.532(6) . ?
C16 H16A 1.10(6) . ?
C16 H16B 1.11(5) . ?
C21 H21 1.10(5) . ?
C21 C22 1.541(5) . ?
C21 C26 1.540(5) . ?
C22 H22A 1.18(5) . ?
C22 H22B 1.12(6) . ?
C22 C23 1.534(6) . ?
C23 H23A 1.18(5) . ?
C23 H23B 1.13(5) . ?
C23 C24 1.533(6) . ?
C24 H24A 1.12(5) . ?
C24 H24B 1.18(6) . ?
C24 C25 1.527(6) . ?
C25 H25A 1.10(5) . ?
C25 H25B 1.17(6) . ?
C25 C26 1.540(6) . ?
C26 H26A 1.03(4) . ?
C26 H26B 1.16(5) . ?
C31 H31 1.17(4) . ?
C31 C32 1.550(5) . ?
C31 C36 1.539(5) . ?
C32 H32A 1.12(6) . ?
C32 H32B 1.07(5) . ?
C32 C33 1.536(6) . ?
C33 H33A 1.17(5) . ?
C33 H33B 1.14(6) . ?
C33 C34 1.527(6) . ?
C34 H34A 1.10(6) . ?
C34 H34B 1.06(5) . ?
C34 C35 1.529(6) . ?
C35 H35A 1.21(5) . ?
C35 H35B 1.17(6) . ?
C35 C36 1.545(6) . ?
C36 H36A 1.20(5) . ?
C36 H36B 1.06(5) . ?
B F1 1.365(7) . ?
B F2 1.373(7) . ?
B F3 1.361(8) . ?
B F4 1.374(7) . ?

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
H2 Os H1 132(2) . . ?
H3 Os H1 93(2) . . ?
H3 Os H2 66(2) . . ?
H4 Os H1 55(2) . . ?
H4 Os H2 105(3) . . ?
H4 Os H3 42(2) . . ?
C1 Os H1 110.0(14) . . ?
C1 Os H2 105.4(18) . . ?
C1 Os H3 152.3(18) . . ?
C1 Os H4 147(2) . . ?
C2 Os H1 144.5(14) . . ?
C2 Os H2 80.2(17) . . ?
C2 Os H3 116.9(18) . . ?
C2 Os H4 141.9(19) . . ?
C2 Os C1 36.46(15) . . ?
C3 Os H1 132.0(13) . . ?
C3 Os H2 93.1(17) . . ?
C3 Os H3 91.6(17) . . ?
C3 Os H4 104.9(19) . . ?
C3 Os C1 61.82(16) . . ?
C3 Os C2 37.16(15) . . ?
C4 Os H1 95.2(13) . . ?
C4 Os H2 130.3(17) . . ?
C4 Os H3 102.6(17) . . ?
C4 Os H4 89(2) . . ?
C4 Os C1 61.66(16) . . ?
C4 Os C2 61.77(16) . . ?
C4 Os C3 37.43(16) . . ?
C5 Os H1 84.2(14) . . ?
C5 Os H2 140.2(17) . . ?
C5 Os H3 138.5(17) . . ?
C5 Os H4 111(2) . . ?
C5 Os C1 36.46(14) . . ?
C5 Os C2 60.98(15) . . ?
C5 Os C3 61.93(16) . . ?
C5 Os C4 37.07(16) . . ?
P Os H1 67.4(13) . . ?
P Os H2 72.0(17) . . ?
P Os H3 95.4(17) . . ?
P Os H4 93.5(19) . . ?
P Os C1 107.08(11) . . ?
P Os C2 123.31(11) . . ?
P Os C3 159.02(12) . . ?
P Os C4 155.73(12) . . ?
P Os C5 120.95(12) . . ?
C2 C1 Os 71.3(2) . . ?
C5 C1 Os 70.5(2) . . ?
C5 C1 C2 107.6(4) . . ?
C6 C1 Os 130.6(3) . . ?
C6 C1 C2 126.3(4) . . ?
C6 C1 C5 125.5(4) . . ?
C1 C2 Os 72.2(2) . . ?
C3 C2 Os 69.8(2) . . ?
C3 C2 C1 108.4(4) . . ?
C7 C2 Os 131.0(3) . . ?
C7 C2 C1 126.3(4) . . ?
C7 C2 C3 124.7(4) . . ?
C2 C3 Os 73.0(2) . . ?
C4 C3 Os 71.5(2) . . ?
C4 C3 C2 107.6(4) . . ?
C8 C3 Os 126.7(4) . . ?
C8 C3 C2 126.3(5) . . ?
C8 C3 C4 125.7(5) . . ?
C3 C4 Os 71.0(2) . . ?
C5 C4 Os 72.1(2) . . ?
C5 C4 C3 107.5(4) . . ?
C9 C4 Os 126.6(4) . . ?
C9 C4 C3 126.8(5) . . ?
C9 C4 C5 125.5(5) . . ?
C1 C5 Os 73.0(2) . . ?
C4 C5 Os 70.8(2) . . ?
C4 C5 C1 109.0(4) . . ?
C10 C5 Os 130.4(3) . . ?
C10 C5 C1 125.9(4) . . ?
C10 C5 C4 124.3(4) . . ?
H6A C6 C1 105(3) . . ?
H6B C6 C1 108(4) . . ?
H6B C6 H6A 109(5) . . ?
H6C C6 C1 109(3) . . ?
H6C C6 H6A 108(4) . . ?
H6C C6 H6B 118(5) . . ?
H8A C8 C3 113(4) . . ?
H8B C8 C3 110(5) . . ?
H8B C8 H8A 114(6) . . ?
H8C C8 C3 115(4) . . ?
H8C C8 H8A 92(6) . . ?
H8C C8 H8B 111(6) . . ?
H7A C7 C2 107(4) . . ?
H7B C7 C2 120(4) . . ?
H7B C7 H7A 98(6) . . ?
H7C C7 C2 110(4) . . ?
H7C C7 H7A 124(6) . . ?
H7C C7 H7B 98(6) . . ?
H9A C9 C4 109(3) . . ?
H9B C9 C4 114(3) . . ?
H9B C9 H9A 109(5) . . ?
H9C C9 C4 119(4) . . ?
H9C C9 H9A 100(5) . . ?
H9C C9 H9B 106(5) . . ?
H10A C10 C5 109(4) . . ?
H10B C10 C5 114(4) . . ?
H10B C10 H10A 105(5) . . ?
H10C C10 C5 110(3) . . ?
H10C C10 H10A 112(6) . . ?
H10C C10 H10B 106(5) . . ?
C11 P Os 114.71(13) . . ?
C21 P Os 112.83(13) . . ?
C21 P C11 104.07(17) . . ?
C31 P Os 111.73(12) . . ?
C31 P C11 102.71(18) . . ?
C31 P C21 110.09(18) . . ?
H11 C11 P 104(2) . . ?
C12 C11 P 112.6(3) . . ?
C12 C11 H11 106(2) . . ?
C16 C11 P 112.8(3) . . ?
C16 C11 H11 110(2) . . ?
C16 C11 C12 110.9(3) . . ?
H12A C12 C11 114(3) . . ?
H12B C12 C11 106(2) . . ?
H12B C12 H12A 102(3) . . ?
C13 C12 C11 111.7(4) . . ?
C13 C12 H12A 112(3) . . ?
C13 C12 H12B 110(2) . . ?
H13A C13 C12 110(3) . . ?
H13B C13 C12 109(4) . . ?
H13B C13 H13A 106(4) . . ?
C14 C13 C12 110.5(4) . . ?
C14 C13 H13A 106(3) . . ?
C14 C13 H13B 114(4) . . ?
H14A C14 C13 109(3) . . ?
H14B C14 C13 111(4) . . ?
H14B C14 H14A 102(5) . . ?
C15 C14 C13 110.4(4) . . ?
C15 C14 H14A 111(3) . . ?
C15 C14 H14B 113(4) . . ?
H15A C15 C14 115(2) . . ?
H15B C15 C14 108(3) . . ?
H15B C15 H15A 104(3) . . ?
C16 C15 C14 111.9(4) . . ?
C16 C15 H15A 110(3) . . ?
C16 C15 H15B 108(2) . . ?
C15 C16 C11 110.9(4) . . ?
H16A C16 C11 111(4) . . ?
H16A C16 C15 110(3) . . ?
H16B C16 C11 107(3) . . ?
H16B C16 C15 112(3) . . ?
H16B C16 H16A 105(4) . . ?
H21 C21 P 102(3) . . ?
C22 C21 P 114.7(3) . . ?
C22 C21 H21 106(2) . . ?
C26 C21 P 115.5(3) . . ?
C26 C21 H21 109(3) . . ?
C26 C21 C22 109.8(3) . . ?
H22A C22 C21 110(2) . . ?
H22B C22 C21 113(3) . . ?
H22B C22 H22A 109(4) . . ?
C23 C22 C21 111.4(3) . . ?
C23 C22 H22A 108(3) . . ?
C23 C22 H22B 106(3) . . ?
H23A C23 C22 109(2) . . ?
H23B C23 C22 108(3) . . ?
H23B C23 H23A 111(4) . . ?
C24 C23 C22 110.6(4) . . ?
C24 C23 H23A 108(2) . . ?
C24 C23 H23B 110(3) . . ?
H24A C24 C23 111(2) . . ?
H24B C24 C23 110(3) . . ?
H24B C24 H24A 107(3) . . ?
C25 C24 C23 110.7(3) . . ?
C25 C24 H24A 106(2) . . ?
C25 C24 H24B 112(3) . . ?
H25A C25 C24 112(3) . . ?
H25B C25 C24 107(3) . . ?
H25B C25 H25A 105(4) . . ?
C26 C25 C24 111.0(4) . . ?
C26 C25 H25A 110(3) . . ?
C26 C25 H25B 112(3) . . ?
C25 C26 C21 110.8(4) . . ?
H26A C26 C21 111(3) . . ?
H26A C26 C25 110(3) . . ?
H26B C26 C21 106(3) . . ?
H26B C26 C25 108(2) . . ?
H26B C26 H26A 111(4) . . ?
H31 C31 P 108.5(19) . . ?
C32 C31 P 116.4(3) . . ?
C32 C31 H31 106.7(18) . . ?
C36 C31 P 113.1(3) . . ?
C36 C31 H31 101.7(18) . . ?
C36 C31 C32 109.2(3) . . ?
H32A C32 C31 114(3) . . ?
H32B C32 C31 109(2) . . ?
H32B C32 H32A 105(4) . . ?
C33 C32 C31 110.5(3) . . ?
C33 C32 H32A 108(3) . . ?
C33 C32 H32B 110(3) . . ?
H33A C33 C32 111(3) . . ?
H33B C33 C32 113(3) . . ?
H33B C33 H33A 115(4) . . ?
C34 C33 C32 111.0(4) . . ?
C34 C33 H33A 106(2) . . ?
C34 C33 H33B 100(3) . . ?
H34A C34 C33 114(3) . . ?
H34B C34 C33 112(3) . . ?
H34B C34 H34A 103(4) . . ?
C35 C34 C33 111.1(3) . . ?
C35 C34 H34A 105(3) . . ?
C35 C34 H34B 111(3) . . ?
H35A C35 C34 114(3) . . ?
H35B C35 C34 113(3) . . ?
H35B C35 H35A 105(4) . . ?
C36 C35 C34 110.3(3) . . ?
C36 C35 H35A 104(3) . . ?
C36 C35 H35B 109(3) . . ?
C35 C36 C31 111.7(3) . . ?
H36A C36 C31 109(2) . . ?
H36A C36 C35 110(3) . . ?
H36B C36 C31 113(3) . . ?
H36B C36 C35 112(3) . . ?
H36B C36 H36A 101(3) . . ?
F2 B F1 108.7(5) . . ?
F3 B F1 112.1(5) . . ?
F3 B F2 111.1(6) . . ?
F4 B F1 107.9(6) . . ?
F4 B F2 109.0(5) . . ?
F4 B F3 107.8(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_EXPT005_XAXMEP_isotropic_jorge-DZP 
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
C.L.Gross, G.S.Girolami CCDC 645967: Experimental Crystal Structure Determination, 2007, DOI: 10.5517/ccpp5n5
This field was not found in the corresponding CIF file.
;
_vrf_DIFF003_XAXMEP_isotropic_jorge-DZP 
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
C.L.Gross, G.S.Girolami CCDC 645967: Experimental Crystal Structure Determination, 2007, DOI: 10.5517/ccpp5n5
This field was not found in the corresponding CIF file.
;
_vrf_PLAT029_XAXMEP_isotropic_jorge-DZP 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.917 Why?
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
C.L.Gross, G.S.Girolami CCDC 645967: Experimental Crystal Structure Determination, 2007, DOI: 10.5517/ccpp5n5
;
_vrf_PLAT183_XAXMEP_isotropic_jorge-DZP 
;
PROBLEM:  Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
C.L.Gross, G.S.Girolami CCDC 645967: Experimental Crystal Structure Determination, 2007, DOI: 10.5517/ccpp5n5
This field was not found in the corresponding CIF file.
;
_vrf_PLAT184_XAXMEP_isotropic_jorge-DZP 
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
C.L.Gross, G.S.Girolami CCDC 645967: Experimental Crystal Structure Determination, 2007, DOI: 10.5517/ccpp5n5
This field was not found in the corresponding CIF file.
;
_vrf_PLAT185_XAXMEP_isotropic_jorge-DZP 
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do ! 
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
C.L.Gross, G.S.Girolami CCDC 645967: Experimental Crystal Structure Determination, 2007, DOI: 10.5517/ccpp5n5
This field was not found in the corresponding CIF file.
;
_vrf_PLAT699_XAXMEP_isotropic_jorge-DZP 
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do ! 
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
C.L.Gross, G.S.Girolami CCDC 645967: Experimental Crystal Structure Determination, 2007, DOI: 10.5517/ccpp5n5
This field was not found in the corresponding CIF file.
;
_vrf_PLAT410_XAXMEP_isotropic_jorge-DZP 
;
PROBLEM: Short Intra H...H Contact  H1       ..H12B     .       1.68 Ang.  
                                                      x,y,z  =      1_555 Check 
RESPONSE: Hydrogen positions were refined without restraints with
Hirshfeld Atom Refinement, which is the reason why this contact is
short.
;
_vrf_PLAT351_XAXMEP_isotropic_jorge-DZP 
;
PROBLEM: Long   C-H (X0.96,N1.08A)
RESPONSE: Hydrogen positions were refined without restraints with
Hirshfeld Atom Refinement, therefore some C-H bonds longer than typical
may occur.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_QOSZON_H1H2isotropic_cc-pVDZ
_database_code_depnum_ccdc_archive 'CCDC 2044026'
loop_
_audit_author_name
_audit_author_address
'Magdalena Woinska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2020-10-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
Dicarbonyl-cis-dihydrido-trans-bis(triphenylphosphite)iron(II)
;
_chemical_formula_moiety         'C38 H32 Fe O8 P2'
_chemical_formula_sum            'C38 H32 Fe O8 P2'
_chemical_formula_weight         734.47
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Fe 0.34630 0.84440 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
O 0.01060 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.6397(12)
_cell_length_b                   10.4410(13)
_cell_length_c                   18.381(2)
_cell_angle_alpha                102.148(15)
_cell_angle_beta                 94.667(15)
_cell_angle_gamma                107.402(14)
_cell_volume                     1705.0(4)
_cell_formula_units_Z            2
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      52.1
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4305
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             761.4302
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
The crystal was pasted on a glass fiber, by using an oil-coated
shock-cooled crystal.
;
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16806
_diffrn_reflns_theta_full        26.0871
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.11
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean (1.60
_diffrn_measured_fraction_theta_full 0.9192
_diffrn_measured_fraction_theta_max 0.9192
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation en phi'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5084
_reflns_number_total             6202
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE IPDS software'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_refine_diff_density_max         0.2526
_refine_diff_density_min         -0.2381
_refine_diff_density_rms         0.0512
_refine_ls_d_res_high            0.8081
_refine_ls_d_res_low             9.6548
_refine_ls_goodness_of_fit_ref   1.2186
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     720
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0197
_refine_ls_restrained_S_all      1.2186
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0321
_refine_ls_wR_factor_ref         0.0332
_refine_special_details          
;
Hirshfeld Atom Refinement (HAR):
  .  Aspherical atomic scattering factors obtained from 
     Hirshfeld partitioning of molecular electron density
     derived from molecular wavefunction. Crystal field
     effect is modelled in the course of wavefunction
     calculations by embedding the system in a cluster of
	 Hirshfeld partition derived atomic multipoles for
	 molecules within certain radius from the system or
	 performing wave function calculations for a cluster of
	 molecules surrounding the system. Software used for
	 quantum mechanical calculations: Gaussian16. Software
	 used to partition electron density: HORTON. DiSCaMB
	 library used to obtain aspherical atomic scattering
	 factors.
  .  Level of theory: DFT(B3LYP)/cc-pVDZ 
  .  Cluster of multipoles: radius=8 angstrom
  .  H thermal motions refined anisotropically except H1 and H2
     which were refined isotropically.
  .  Aspherical atomic scattering factors obtained with the
     DiSCaMB library were applied in a least squares refinement
	 based on Fsqd as implemented in olex2.refine (this is called
	 a DiSCaMB-HAR cycle). The resulting geometry was used to obtain
	 updated aspherical atomic scattering factors to perform a new
	 least squares refinement. DiSCaMB-HAR cycles were repeated until
	 the desired similarity between the structures obtained in two
	 following cycles was achieved (maximum ratio of parameter shift
	 to standard uncertainty < 1).
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Fe Fe 0.531707(17) 0.83646(2) 0.270691(9) 0.01825(5) Uani 1.000000 .
P1 P 0.35087(3) 0.72593(3) 0.185405(16) 0.01825(7) Uani 1.000000 .
P2 P 0.72507(3) 1.00386(3) 0.322158(16) 0.01816(7) Uani 1.000000 .
O1 O 0.30687(8) 0.79747(9) 0.12208(4) 0.0243(2) Uani 1.000000 .
O2 O 0.37105(8) 0.59220(9) 0.13038(4) 0.02269(19) Uani 1.000000 .
O3 O 0.18574(8) 0.66708(9) 0.20478(4) 0.02337(19) Uani 1.000000 .
O4 O 0.71937(9) 1.12339(9) 0.39183(4) 0.0245(2) Uani 1.000000 .
O5 O 0.84512(8) 0.95259(9) 0.36178(4) 0.02351(19) Uani 1.000000 .
O6 O 0.82077(8) 1.10483(9) 0.27663(4) 0.0247(2) Uani 1.000000 .
O7 O 0.40861(11) 0.81945(14) 0.41025(5) 0.0550(3) Uani 1.000000 .
O8 O 0.67914(10) 0.62717(12) 0.25557(6) 0.0418(3) Uani 1.000000 .
C1 C 0.32786(12) 0.93706(13) 0.13019(6) 0.0189(3) Uani 1.000000 .
C2 C 0.22454(14) 0.99275(16) 0.15929(7) 0.0264(3) Uani 1.000000 .
C3 C 0.23781(16) 1.12935(17) 0.15998(8) 0.0344(3) Uani 1.000000 .
C4 C 0.35461(16) 1.20906(17) 0.13206(8) 0.0349(3) Uani 1.000000 .
C5 C 0.45838(15) 1.15169(15) 0.10374(8) 0.0320(3) Uani 1.000000 .
C6 C 0.44557(14) 1.01511(15) 0.10266(7) 0.0253(3) Uani 1.000000 .
C7 C 0.29353(12) 0.53200(13) 0.05775(6) 0.0211(3) Uani 1.000000 .
C8 C 0.36316(15) 0.56776(15) -0.00200(7) 0.0297(3) Uani 1.000000 .
C9 C 0.28958(17) 0.50527(16) -0.07513(8) 0.0364(4) Uani 1.000000 .
C10 C 0.14816(16) 0.40981(16) -0.08817(8) 0.0348(3) Uani 1.000000 .
C11 C 0.08145(16) 0.37541(16) -0.02755(8) 0.0347(3) Uani 1.000000 .
C12 C 0.15448(14) 0.43566(15) 0.04596(8) 0.0283(3) Uani 1.000000 .
C13 C 0.14882(11) 0.58920(13) 0.25707(6) 0.0207(3) Uani 1.000000 .
C14 C 0.03550(14) 0.60743(17) 0.29569(8) 0.0291(3) Uani 1.000000 .
C15 C -0.01076(15) 0.52851(17) 0.34680(8) 0.0365(4) Uani 1.000000 .
C16 C 0.05544(15) 0.43230(16) 0.35970(8) 0.0340(3) Uani 1.000000 .
C17 C 0.16842(14) 0.41483(16) 0.32056(8) 0.0318(3) Uani 1.000000 .
C18 C 0.21574(14) 0.49271(15) 0.26875(7) 0.0264(3) Uani 1.000000 .
C19 C 0.67155(12) 1.23484(13) 0.38973(6) 0.0208(3) Uani 1.000000 .
C20 C 0.70016(13) 1.33307(14) 0.45792(7) 0.0255(3) Uani 1.000000 .
C21 C 0.65348(14) 1.44768(16) 0.46204(8) 0.0316(3) Uani 1.000000 .
C22 C 0.57930(15) 1.46456(17) 0.39849(8) 0.0328(3) Uani 1.000000 .
C23 C 0.55266(14) 1.36627(15) 0.33059(8) 0.0291(3) Uani 1.000000 .
C24 C 0.59882(13) 1.25067(15) 0.32552(7) 0.0251(3) Uani 1.000000 .
C25 C 0.98963(12) 1.03526(13) 0.39219(7) 0.0225(3) Uani 1.000000 .
C26 C 1.10010(14) 1.01500(18) 0.35257(9) 0.0335(3) Uani 1.000000 .
C27 C 1.24558(16) 1.08606(19) 0.38440(10) 0.0448(4) Uani 1.000000 .
C28 C 1.27966(16) 1.17619(17) 0.45513(10) 0.0434(4) Uani 1.000000 .
C29 C 1.16708(15) 1.19606(17) 0.49417(9) 0.0368(4) Uani 1.000000 .
C30 C 1.02055(15) 1.12560(15) 0.46276(7) 0.0280(3) Uani 1.000000 .
C31 C 0.82789(11) 1.08524(13) 0.20072(6) 0.0199(3) Uani 1.000000 .
C32 C 0.83579(13) 0.96255(16) 0.15670(7) 0.0238(3) Uani 1.000000 .
C33 C 0.84597(14) 0.95260(18) 0.08086(7) 0.0300(3) Uani 1.000000 .
C34 C 0.85005(13) 1.06373(17) 0.04964(8) 0.0313(3) Uani 1.000000 .
C35 C 0.84399(13) 1.18617(17) 0.09479(7) 0.0290(3) Uani 1.000000 .
C36 C 0.83334(13) 1.19789(16) 0.17083(7) 0.0245(3) Uani 1.000000 .
C37 C 0.45600(13) 0.82299(15) 0.35560(7) 0.0306(3) Uani 1.000000 .
C38 C 0.61922(13) 0.70732(15) 0.26261(7) 0.0258(3) Uani 1.000000 .
H1 H 0.4657(16) 0.9508(17) 0.2678(8) 0.044(4) Uiso 1.000000 .
H2 H 0.5862(15) 0.8725(17) 0.2019(8) 0.042(4) Uiso 1.000000 .
H3 H 0.1344(18) 0.930(2) 0.1794(10) 0.064(6) Uani 1.000000 .
H4 H 0.159(2) 1.177(2) 0.1838(11) 0.072(7) Uani 1.000000 .
H5 H 0.3637(17) 1.314(2) 0.1291(12) 0.070(6) Uani 1.000000 .
H6 H 0.5516(17) 1.216(2) 0.0807(12) 0.070(6) Uani 1.000000 .
H7 H 0.5245(18) 0.968(2) 0.0785(10) 0.052(5) Uani 1.000000 .
H8 H 0.4763(17) 0.645(2) 0.0101(9) 0.061(6) Uani 1.000000 .
H9 H 0.341(2) 0.531(2) -0.1234(9) 0.069(6) Uani 1.000000 .
H10 H 0.091(2) 0.365(2) -0.1456(9) 0.074(6) Uani 1.000000 .
H11 H -0.0290(17) 0.298(2) -0.0385(9) 0.076(7) Uani 1.000000 .
H12 H 0.1084(17) 0.411(2) 0.0932(9) 0.056(5) Uani 1.000000 .
H13 H -0.0118(18) 0.684(2) 0.2853(11) 0.061(6) Uani 1.000000 .
H14 H -0.1005(18) 0.543(2) 0.3780(11) 0.065(6) Uani 1.000000 .
H15 H 0.018(2) 0.370(2) 0.4009(12) 0.070(6) Uani 1.000000 .
H16 H 0.2216(19) 0.338(2) 0.3279(10) 0.057(5) Uani 1.000000 .
H17 H 0.3000(17) 0.475(2) 0.2367(9) 0.050(5) Uani 1.000000 .
H18 H 0.7597(16) 1.3158(17) 0.5057(8) 0.040(4) Uani 1.000000 .
H19 H 0.677(2) 1.524(2) 0.5153(10) 0.070(6) Uani 1.000000 .
H20 H 0.5442(18) 1.555(2) 0.4019(10) 0.056(5) Uani 1.000000 .
H21 H 0.4947(17) 1.3782(18) 0.2808(9) 0.053(5) Uani 1.000000 .
H22 H 0.5747(17) 1.1745(18) 0.2714(8) 0.047(5) Uani 1.000000 .
H23 H 1.0716(19) 0.938(2) 0.2988(10) 0.065(6) Uani 1.000000 .
H24 H 1.3306(19) 1.068(2) 0.3534(13) 0.088(8) Uani 1.000000 .
H25 H 1.3977(18) 1.228(2) 0.4811(12) 0.078(7) Uani 1.000000 .
H26 H 1.1914(17) 1.267(2) 0.5503(10) 0.056(5) Uani 1.000000 .
H27 H 0.9326(17) 1.1432(18) 0.4925(8) 0.044(5) Uani 1.000000 .
H28 H 0.8333(17) 0.8749(19) 0.1803(10) 0.052(5) Uani 1.000000 .
H29 H 0.850(2) 0.854(2) 0.0459(9) 0.059(5) Uani 1.000000 .
H30 H 0.8554(17) 1.056(2) -0.0101(9) 0.055(5) Uani 1.000000 .
H31 H 0.8438(18) 1.271(2) 0.0707(10) 0.058(5) Uani 1.000000 .
H32 H 0.8267(18) 1.2934(19) 0.2054(9) 0.051(5) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe P1 2.1020(6) . ?
Fe P2 2.1196(6) . ?
Fe C37 1.7901(13) . ?
Fe C38 1.7799(15) . ?
Fe H1 1.520(16) . ?
Fe H2 1.485(14) . ?
P1 O1 1.6024(8) . ?
P1 O2 1.6157(10) . ?
P1 O3 1.6241(8) . ?
P2 O4 1.6063(10) . ?
P2 O5 1.5981(8) . ?
P2 O6 1.6055(9) . ?
O1 C1 1.3837(15) . ?
O2 C7 1.3925(14) . ?
O3 C13 1.3868(14) . ?
O4 C19 1.3802(16) . ?
O5 C25 1.3960(13) . ?
O6 C31 1.3774(13) . ?
O7 C37 1.1398(15) . ?
O8 C38 1.1430(16) . ?
C1 C2 1.3851(18) . ?
C1 C6 1.3862(17) . ?
C2 C3 1.391(2) . ?
C2 H3 1.066(17) . ?
C3 C4 1.392(2) . ?
C3 H4 1.099(18) . ?
C4 C5 1.394(2) . ?
C4 H5 1.091(19) . ?
C5 C6 1.390(2) . ?
C5 H6 1.120(15) . ?
C6 H7 1.096(17) . ?
C7 C8 1.3924(17) . ?
C7 C12 1.3820(17) . ?
C8 C9 1.3909(19) . ?
C8 H8 1.119(15) . ?
C9 C10 1.394(2) . ?
C9 H9 1.095(18) . ?
C10 C11 1.390(2) . ?
C10 H10 1.084(14) . ?
C11 C12 1.3927(18) . ?
C11 H11 1.101(17) . ?
C12 H12 1.052(15) . ?
C13 C14 1.3882(18) . ?
C13 C18 1.3907(18) . ?
C14 C15 1.391(2) . ?
C14 H13 1.075(18) . ?
C15 C16 1.390(2) . ?
C15 H14 1.104(17) . ?
C16 C17 1.388(2) . ?
C16 H15 1.111(17) . ?
C17 C18 1.3968(18) . ?
C17 H16 1.096(17) . ?
C18 H17 1.080(15) . ?
C19 C20 1.3901(18) . ?
C19 C24 1.3888(16) . ?
C20 C21 1.389(2) . ?
C20 H18 1.086(15) . ?
C21 C22 1.390(2) . ?
C21 H19 1.082(18) . ?
C22 C23 1.388(2) . ?
C22 H20 1.082(18) . ?
C23 C24 1.394(2) . ?
C23 H21 1.082(14) . ?
C24 H22 1.093(16) . ?
C25 C26 1.3803(19) . ?
C25 C30 1.3838(19) . ?
C26 C27 1.386(2) . ?
C26 H23 1.088(19) . ?
C27 C28 1.384(2) . ?
C27 H24 1.07(2) . ?
C28 C29 1.391(2) . ?
C28 H25 1.118(17) . ?
C29 C30 1.3917(18) . ?
C29 H26 1.095(17) . ?
C30 H27 1.085(16) . ?
C31 C32 1.391(2) . ?
C31 C36 1.3885(18) . ?
C32 C33 1.3897(18) . ?
C32 H28 1.087(18) . ?
C33 C34 1.391(2) . ?
C33 H29 1.107(19) . ?
C34 C35 1.390(2) . ?
C34 H30 1.091(16) . ?
C35 C36 1.3921(18) . ?
C35 H31 1.073(16) . ?
C36 H32 1.086(18) . ?

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 Fe P1 154.353(14) . . ?
C37 Fe P1 103.47(4) . . ?
C37 Fe P2 96.00(4) . . ?
C38 Fe P1 97.49(4) . . ?
C38 Fe P2 95.07(4) . . ?
C38 Fe C37 100.74(6) . . ?
H1 Fe P1 80.8(6) . . ?
H1 Fe P2 83.6(6) . . ?
H1 Fe C37 87.2(6) . . ?
H1 Fe C38 172.0(6) . . ?
H2 Fe P1 76.8(5) . . ?
H2 Fe P2 80.9(6) . . ?
H2 Fe C37 168.8(6) . . ?
H2 Fe C38 90.3(6) . . ?
H2 Fe H1 81.7(8) . . ?
O1 P1 Fe 120.11(3) . . ?
O2 P1 Fe 113.83(3) . . ?
O2 P1 O1 98.18(4) . . ?
O3 P1 Fe 121.57(3) . . ?
O3 P1 O1 95.86(4) . . ?
O3 P1 O2 103.30(5) . . ?
O4 P2 Fe 120.23(3) . . ?
O5 P2 Fe 111.53(3) . . ?
O5 P2 O4 99.05(4) . . ?
O6 P2 Fe 123.02(3) . . ?
O6 P2 O4 96.63(5) . . ?
O6 P2 O5 102.49(4) . . ?
C1 O1 P1 126.76(7) . . ?
C7 O2 P1 123.47(8) . . ?
C13 O3 P1 124.51(7) . . ?
C19 O4 P2 127.95(7) . . ?
C25 O5 P2 124.91(8) . . ?
C31 O6 P2 130.39(8) . . ?
C2 C1 O1 119.56(10) . . ?
C6 C1 O1 118.74(11) . . ?
C6 C1 C2 121.45(12) . . ?
C3 C2 C1 119.37(13) . . ?
H3 C2 C1 119.7(10) . . ?
H3 C2 C3 120.9(10) . . ?
C4 C3 C2 120.02(14) . . ?
H4 C3 C2 120.8(11) . . ?
H4 C3 C4 119.2(11) . . ?
C5 C4 C3 119.79(15) . . ?
H5 C4 C3 121.2(10) . . ?
H5 C4 C5 118.9(10) . . ?
C6 C5 C4 120.50(14) . . ?
H6 C5 C4 119.7(11) . . ?
H6 C5 C6 119.8(11) . . ?
C5 C6 C1 118.86(13) . . ?
H7 C6 C1 120.3(9) . . ?
H7 C6 C5 120.8(9) . . ?
C8 C7 O2 117.83(10) . . ?
C12 C7 O2 120.49(11) . . ?
C12 C7 C8 121.62(11) . . ?
C9 C8 C7 118.76(13) . . ?
H8 C8 C7 119.2(8) . . ?
H8 C8 C9 122.0(8) . . ?
C10 C9 C8 120.51(14) . . ?
H9 C9 C8 120.7(9) . . ?
H9 C9 C10 118.8(9) . . ?
C11 C10 C9 119.57(13) . . ?
H10 C10 C9 119.2(11) . . ?
H10 C10 C11 121.2(11) . . ?
C12 C11 C10 120.60(13) . . ?
H11 C11 C10 119.0(9) . . ?
H11 C11 C12 120.3(9) . . ?
C11 C12 C7 118.92(13) . . ?
H12 C12 C7 118.3(9) . . ?
H12 C12 C11 122.8(9) . . ?
C14 C13 O3 116.52(11) . . ?
C18 C13 O3 122.70(11) . . ?
C18 C13 C14 120.72(12) . . ?
C15 C14 C13 119.41(14) . . ?
H13 C14 C13 118.0(9) . . ?
H13 C14 C15 122.6(9) . . ?
C16 C15 C14 120.76(14) . . ?
H14 C15 C14 119.9(9) . . ?
H14 C15 C16 119.3(9) . . ?
C17 C16 C15 119.26(13) . . ?
H15 C16 C15 120.1(10) . . ?
H15 C16 C17 120.6(10) . . ?
C18 C17 C16 120.73(14) . . ?
H16 C17 C16 121.6(9) . . ?
H16 C17 C18 117.6(9) . . ?
C17 C18 C13 119.12(13) . . ?
H17 C18 C13 120.7(9) . . ?
H17 C18 C17 120.1(9) . . ?
C20 C19 O4 115.06(10) . . ?
C24 C19 O4 124.00(11) . . ?
C24 C19 C20 120.94(13) . . ?
C21 C20 C19 119.46(12) . . ?
H18 C20 C19 117.3(8) . . ?
H18 C20 C21 123.2(8) . . ?
C22 C21 C20 120.38(14) . . ?
H19 C21 C20 118.9(11) . . ?
H19 C21 C22 120.8(11) . . ?
C23 C22 C21 119.54(15) . . ?
H20 C22 C21 120.0(10) . . ?
H20 C22 C23 120.4(10) . . ?
C24 C23 C22 120.78(13) . . ?
H21 C23 C22 120.2(9) . . ?
H21 C23 C24 119.0(9) . . ?
C23 C24 C19 118.89(13) . . ?
H22 C24 C19 122.2(9) . . ?
H22 C24 C23 118.9(9) . . ?
C26 C25 O5 117.78(12) . . ?
C30 C25 O5 120.40(11) . . ?
C30 C25 C26 121.59(12) . . ?
C27 C26 C25 119.26(15) . . ?
H23 C26 C25 119.4(9) . . ?
H23 C26 C27 121.2(9) . . ?
C28 C27 C26 120.35(16) . . ?
H24 C27 C26 118.6(11) . . ?
H24 C27 C28 121.0(11) . . ?
C29 C28 C27 119.70(13) . . ?
H25 C28 C27 119.1(12) . . ?
H25 C28 C29 121.1(12) . . ?
C30 C29 C28 120.50(15) . . ?
H26 C29 C28 121.0(9) . . ?
H26 C29 C30 118.5(9) . . ?
C29 C30 C25 118.59(14) . . ?
H27 C30 C25 120.8(8) . . ?
H27 C30 C29 120.6(8) . . ?
C32 C31 O6 122.51(11) . . ?
C36 C31 O6 116.04(12) . . ?
C36 C31 C32 121.39(11) . . ?
C33 C32 C31 118.77(14) . . ?
H28 C32 C31 121.4(10) . . ?
H28 C32 C33 119.8(10) . . ?
C34 C33 C32 120.73(15) . . ?
H29 C33 C32 118.4(9) . . ?
H29 C33 C34 120.9(8) . . ?
C35 C34 C33 119.65(13) . . ?
H30 C34 C33 121.0(10) . . ?
H30 C34 C35 119.3(10) . . ?
C36 C35 C34 120.42(14) . . ?
H31 C35 C34 120.0(10) . . ?
H31 C35 C36 119.5(11) . . ?
C35 C36 C31 119.02(15) . . ?
H32 C36 C31 121.2(9) . . ?
H32 C36 C35 119.8(9) . . ?
O7 C37 Fe 177.51(14) . . ?
O8 C38 Fe 177.13(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_QOSZON_H1H2isotropic_cc-pVDZ 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.919 Why?
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
 	V.Arion, J.-J.Brunet, D.Neibecker CCDC 165557: Experimental Crystal Structure Determination, 2001, DOI: 10.5517/cc5k8kj
;
# end Validation Reply Form
####################################################################### 
# 
# 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_XAXMEP_IAM
_database_code_depnum_ccdc_archive 'CCDC 2044025'
loop_
_audit_author_name
_audit_author_address
'Magdalena Woinska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2021-02-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_name_common            '[Cp*Os(PCy3)H4][BF4]'
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C28 H52 Os P, B F4'
_chemical_formula_sum            'C28 H52 B F4 Os P'
_chemical_formula_weight         696.741
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
B 0.00130 0.00070 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
F 0.01710 0.01030 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Os -1.21650 7.60300 28.18940 16.15500 14.93050 5.67589 1.62903 8.97948 0.38266
48.16470 11.0004997253
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.9295(2)
_cell_length_b                   9.7179(1)
_cell_length_c                   17.1819(1)
_cell_angle_alpha                94.114(1)
_cell_angle_beta                 90.034(1)
_cell_angle_gamma                101.369(1)
_cell_volume                     1457.79(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    199(2)
_exptl_absorpt_coefficient_mu    4.472
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   Integration
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             702.711
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.9786
_diffrn_reflns_Laue_measured_fraction_max 0.9174
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9506
_diffrn_reflns_point_group_measured_fraction_full 0.9786
_diffrn_reflns_point_group_measured_fraction_max 0.9174
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.14
_diffrn_ambient_temperature      199(2)
_diffrn_measured_fraction_theta_full 0.9786
_diffrn_measured_fraction_theta_max 0.9174
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5952
_reflns_number_total             6629
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.3243
_refine_diff_density_min         -1.5178
_refine_diff_density_rms         0.1928
_refine_ls_d_res_high            0.7500
_refine_ls_d_res_low             9.5016
_refine_ls_goodness_of_fit_ref   1.0734
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     332
_refine_ls_number_reflns         6629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0335
_refine_ls_restrained_S_all      1.0734
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+7.4982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0737
_refine_ls_wR_factor_ref         0.0808
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H6A(0.057) H6B(0.057) H6C(0.057) H8A(0.073) H8B(0.073) H8C(0.073)
 H7A(0.059) H7B(0.059) H7C(0.059) H9A(0.07) H9B(0.07) H9C(0.07) H10A(0.058)
 H10B(0.058) H10C(0.058) H11(0.023) H12A(0.03) H12B(0.03) H13A(0.041)
 H13B(0.041) H14A(0.044) H14B(0.044) H15A(0.042) H15B(0.042) H16A(0.032)
 H16B(0.032) H21(0.021) H22A(0.026) H22B(0.026) H23A(0.03) H23B(0.03)
 H24A(0.03) H24B(0.03) H25A(0.031) H25B(0.031) H26A(0.029) H26B(0.029)
 H31(0.02) H32A(0.025) H32B(0.025) H33A(0.032) H33B(0.032) H34A(0.029)
 H34B(0.029) H35A(0.029) H35B(0.029) H36A(0.025) H36B(0.025)
 Fixed X: H6A(-0.14) H6B(-0.0948) H6C(-0.1766) H8A(0.4217) H8B(0.3106)
 H8C(0.2623) H7A(-0.0028) H7B(-0.0596) H7C(-0.1352) H9A(0.4725) H9B(0.5348)
 H9C(0.5033) H10A(0.2114) H10B(0.3075) H10C(0.126) H11(0.1145) H12A(0.3774)
 H12B(0.383) H13A(0.3222) H13B(0.4758) H14A(0.3391) H14B(0.3103) H15A(0.0753)
 H15B(0.0725) H16A(-0.0261) H16B(0.1248) H21(-0.1286) H22A(-0.1146) H22B(-
 0.1324) H23A(-0.3613) H23B(-0.374) H24A(-0.5188) H24B(-0.3879) H25A(-0.3877)
 H25B(-0.3694) H26A(-0.1276) H26B(-0.14) H31(0.3134) H32A(0.2286) H32B(0.0788)
 H33A(0.3865) H33B(0.2637) H34A(0.2828) H34B(0.113) H35A(0.1888) H35B(0.3403)
 H36A(0.0339) H36B(0.1567)
 Fixed Y: H6A(0.2809) H6B(0.3734) H6C(0.2115) H8A(0.0079) H8B(-0.0589) H8C(-
 0.0944) H7A(-0.0959) H7B(-0.082) H7C(-0.0105) H9A(0.2905) H9B(0.2379)
 H9C(0.3944) H10A(0.4784) H10B(0.5312) H10C(0.518) H11(0.5485) H12A(0.5432)
 H12B(0.5622) H13A(0.7703) H13B(0.7832) H14A(0.7976) H14B(0.9185) H15A(0.8012)
 H15B(0.7813) H16A(0.5617) H16B(0.5727) H21(0.3358) H22A(0.0977) H22B(0.0684)
 H23A(0.1517) H23B(-0.0014) H24A(0.1356) H24B(0.0913) H25A(0.3315) H25B(0.362)
 H26A(0.4318) H26B(0.278) H31(0.2848) H32A(0.4642) H32B(0.3537) H33A(0.3334)
 H33B(0.3726) H34A(0.132) H34B(0.1446) H35A(-0.0296) H35B(0.0779) H36A(0.1014)
 H36B(0.0601)
 Fixed Z: H6A(0.0451) H6B(0.1256) H6C(0.1264) H8A(0.0986) H8B(0.0267)
 H8C(0.1138) H7A(0.1415) H7B(0.0546) H7C(0.1274) H9A(-0.0075) H9B(0.0701)
 H9C(0.0699) H10A(0.0023) H10B(0.0812) H10C(0.0802) H11(0.3801) H12A(0.3787)
 H12B(0.2869) H13A(0.404) H13B(0.3545) H14A(0.2389) H14B(0.3023) H15A(0.2421)
 H15B(0.3339) H16A(0.2665) H16B(0.215) H21(0.2725) H22A(0.2419) H22B(0.3323)
 H23A(0.2382) H23B(0.2697) H24A(0.3484) H24B(0.3993) H25A(0.4294) H25B(0.3392)
 H26A(0.4025) H26B(0.433) H31(0.393) H32A(0.4724) H32B(0.4938) H33A(0.5336)
 H33B(0.5949) H34A(0.599) H34B(0.5747) H35A(0.4905) H35B(0.4683) H36A(0.4274)
 H36B(0.3667)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Os Os 0.22259(2) 0.241114(19) 0.197794(10) 0.01877(6) Uani 1.000000 .
H1 H 0.307(5) 0.402(5) 0.225(3) 0.007(11) Uiso 1.000000 .
H2 H 0.143(6) 0.122(5) 0.254(3) 0.023(14) Uiso 1.000000 .
H3 H 0.346(7) 0.172(7) 0.241(4) 0.038(17) Uiso 1.000000 .
H4 H 0.395(8) 0.292(8) 0.229(4) 0.06(2) Uiso 1.000000 .
C1 C 0.0492(6) 0.2381(5) 0.0980(3) 0.0241(10) Uani 1.000000 .
C2 C 0.0776(6) 0.0987(5) 0.1022(3) 0.0245(10) Uani 1.000000 .
C3 C 0.2376(6) 0.1026(5) 0.0888(3) 0.0282(11) Uani 1.000000 .
C4 C 0.3080(6) 0.2454(6) 0.0744(3) 0.0280(11) Uani 1.000000 .
C5 C 0.1909(6) 0.3277(5) 0.0810(3) 0.0265(10) Uani 1.000000 .
C6 C -0.1039(6) 0.2796(7) 0.0989(3) 0.0376(13) Uani 1.000000 .
H6A H -0.140000 0.280900 0.045100 0.057000 Uiso 1.000000 .
H6B H -0.094800 0.373400 0.125600 0.057000 Uiso 1.000000 .
H6C H -0.176600 0.211500 0.126400 0.057000 Uiso 1.000000 .
C8 C 0.3147(9) -0.0213(7) 0.0813(4) 0.0491(17) Uani 1.000000 .
H8A H 0.421700 0.007900 0.098600 0.073000 Uiso 1.000000 .
H8B H 0.310600 -0.058900 0.026700 0.073000 Uiso 1.000000 .
H8C H 0.262300 -0.094400 0.113800 0.073000 Uiso 1.000000 .
C7 C -0.0403(7) -0.0340(6) 0.1069(3) 0.0390(14) Uani 1.000000 .
H7A H -0.002800 -0.095900 0.141500 0.059000 Uiso 1.000000 .
H7B H -0.059600 -0.082000 0.054600 0.059000 Uiso 1.000000 .
H7C H -0.135200 -0.010500 0.127400 0.059000 Uiso 1.000000 .
C9 C 0.4685(7) 0.2965(8) 0.0496(4) 0.0461(15) Uani 1.000000 .
H9A H 0.472500 0.290500 -0.007500 0.070000 Uiso 1.000000 .
H9B H 0.534800 0.237900 0.070100 0.070000 Uiso 1.000000 .
H9C H 0.503300 0.394400 0.069900 0.070000 Uiso 1.000000 .
C10 C 0.2107(7) 0.4767(6) 0.0593(3) 0.0387(13) Uani 1.000000 .
H10A H 0.211400 0.478400 0.002300 0.058000 Uiso 1.000000 .
H10B H 0.307500 0.531200 0.081200 0.058000 Uiso 1.000000 .
H10C H 0.126000 0.518000 0.080200 0.058000 Uiso 1.000000 .
P P 0.11846(12) 0.33051(11) 0.31287(6) 0.0151(2) Uani 1.000000 .
C11 C 0.1600(5) 0.5250(5) 0.3290(3) 0.0193(9) Uani 1.000000 .
H11 H 0.114500 0.548500 0.380100 0.023000 Uiso 1.000000 .
C12 C 0.3330(5) 0.5862(5) 0.3360(3) 0.0248(10) Uani 1.000000 .
H12A H 0.377400 0.543200 0.378700 0.030000 Uiso 1.000000 .
H12B H 0.383000 0.562200 0.286900 0.030000 Uiso 1.000000 .
C13 C 0.3641(6) 0.7464(5) 0.3526(4) 0.0344(12) Uani 1.000000 .
H13A H 0.322200 0.770300 0.404000 0.041000 Uiso 1.000000 .
H13B H 0.475800 0.783200 0.354500 0.041000 Uiso 1.000000 .
C14 C 0.2917(6) 0.8155(5) 0.2897(4) 0.0364(13) Uani 1.000000 .
H14A H 0.339100 0.797600 0.238900 0.044000 Uiso 1.000000 .
H14B H 0.310300 0.918500 0.302300 0.044000 Uiso 1.000000 .
C15 C 0.1205(6) 0.7571(5) 0.2841(4) 0.0349(12) Uani 1.000000 .
H15A H 0.075300 0.801200 0.242100 0.042000 Uiso 1.000000 .
H15B H 0.072500 0.781300 0.333900 0.042000 Uiso 1.000000 .
C16 C 0.0858(6) 0.5968(5) 0.2671(3) 0.0262(10) Uani 1.000000 .
H16A H -0.026100 0.561700 0.266500 0.032000 Uiso 1.000000 .
H16B H 0.124800 0.572700 0.215000 0.032000 Uiso 1.000000 .
C21 C -0.0927(5) 0.2830(4) 0.3143(3) 0.0173(8) Uani 1.000000 .
H21 H -0.128600 0.335800 0.272500 0.021000 Uiso 1.000000 .
C22 C -0.1597(5) 0.1266(5) 0.2916(3) 0.0216(9) Uani 1.000000 .
H22A H -0.114600 0.097700 0.241900 0.026000 Uiso 1.000000 .
H22B H -0.132400 0.068400 0.332300 0.026000 Uiso 1.000000 .
C23 C -0.3340(6) 0.1002(5) 0.2821(3) 0.0248(10) Uani 1.000000 .
H23A H -0.361300 0.151700 0.238200 0.030000 Uiso 1.000000 .
H23B H -0.374000 -0.001400 0.269700 0.030000 Uiso 1.000000 .
C24 C -0.4069(5) 0.1490(5) 0.3566(3) 0.0243(10) Uani 1.000000 .
H24A H -0.518800 0.135600 0.348400 0.030000 Uiso 1.000000 .
H24B H -0.387900 0.091300 0.399300 0.030000 Uiso 1.000000 .
C25 C -0.3421(6) 0.3036(5) 0.3798(3) 0.0260(10) Uani 1.000000 .
H25A H -0.387700 0.331500 0.429400 0.031000 Uiso 1.000000 .
H25B H -0.369400 0.362000 0.339200 0.031000 Uiso 1.000000 .
C26 C -0.1672(5) 0.3303(5) 0.3895(3) 0.0240(10) Uani 1.000000 .
H26A H -0.127600 0.431800 0.402500 0.029000 Uiso 1.000000 .
H26B H -0.140000 0.278000 0.433000 0.029000 Uiso 1.000000 .
C31 C 0.2012(5) 0.2742(4) 0.4026(3) 0.0169(8) Uani 1.000000 .
H31 H 0.313400 0.284800 0.393000 0.020000 Uiso 1.000000 .
C32 C 0.1877(6) 0.3638(5) 0.4798(3) 0.0208(9) Uani 1.000000 .
H32A H 0.228600 0.464200 0.472400 0.025000 Uiso 1.000000 .
H32B H 0.078800 0.353700 0.493800 0.025000 Uiso 1.000000 .
C33 C 0.2763(6) 0.3165(5) 0.5459(3) 0.0267(10) Uani 1.000000 .
H33A H 0.386500 0.333400 0.533600 0.032000 Uiso 1.000000 .
H33B H 0.263700 0.372600 0.594900 0.032000 Uiso 1.000000 .
C34 C 0.2204(6) 0.1605(5) 0.5576(3) 0.0243(10) Uani 1.000000 .
H34A H 0.282800 0.132000 0.599000 0.029000 Uiso 1.000000 .
H34B H 0.113000 0.144600 0.574700 0.029000 Uiso 1.000000 .
C35 C 0.2317(6) 0.0703(5) 0.4824(3) 0.0241(10) Uani 1.000000 .
H35A H 0.188800 -0.029600 0.490500 0.029000 Uiso 1.000000 .
H35B H 0.340300 0.077900 0.468300 0.029000 Uiso 1.000000 .
C36 C 0.1442(6) 0.1175(5) 0.4154(3) 0.0207(9) Uani 1.000000 .
H36A H 0.033900 0.101400 0.427400 0.025000 Uiso 1.000000 .
H36B H 0.156700 0.060100 0.366700 0.025000 Uiso 1.000000 .
B B 0.3097(8) 0.3655(8) 0.8136(4) 0.0419(16) Uani 1.000000 .
F1 F 0.1953(6) 0.3610(5) 0.8670(3) 0.0718(13) Uani 1.000000 .
F2 F 0.2643(6) 0.2596(6) 0.7558(3) 0.0881(17) Uani 1.000000 .
F3 F 0.4455(6) 0.3553(7) 0.8466(3) 0.0924(18) Uani 1.000000 .
F4 F 0.3291(6) 0.4932(6) 0.7809(4) 0.0987(19) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os H1 1.63(4) . ?
Os H2 1.61(5) . ?
Os H3 1.60(6) . ?
Os H4 1.60(7) . ?
Os C1 2.305(5) . ?
Os C2 2.293(4) . ?
Os C3 2.247(5) . ?
Os C4 2.254(5) . ?
Os C5 2.270(5) . ?
Os P 2.3670(11) . ?
C1 C2 1.433(7) . ?
C1 C5 1.431(7) . ?
C1 C6 1.499(7) . ?
C2 C3 1.441(7) . ?
C2 C7 1.503(7) . ?
C3 C4 1.445(7) . ?
C3 C8 1.498(8) . ?
C4 C5 1.436(7) . ?
C4 C9 1.494(8) . ?
C5 C10 1.498(7) . ?
C6 H6A 0.980(6) . ?
C6 H6B 0.979(6) . ?
C6 H6C 0.980(6) . ?
C8 H8A 0.981(8) . ?
C8 H8B 0.980(6) . ?
C8 H8C 0.981(7) . ?
C7 H7A 0.979(6) . ?
C7 H7B 0.981(6) . ?
C7 H7C 0.979(7) . ?
C9 H9A 0.980(6) . ?
C9 H9B 0.980(7) . ?
C9 H9C 0.979(7) . ?
C10 H10A 0.981(6) . ?
C10 H10B 0.980(6) . ?
C10 H10C 0.980(7) . ?
P C11 1.853(5) . ?
P C21 1.852(4) . ?
P C31 1.870(5) . ?
C11 H11 0.999(4) . ?
C11 C12 1.543(6) . ?
C11 C16 1.531(6) . ?
C12 H12A 0.989(5) . ?
C12 H12B 0.990(5) . ?
C12 C13 1.533(7) . ?
C13 H13A 0.989(6) . ?
C13 H13B 0.990(5) . ?
C13 C14 1.520(8) . ?
C14 H14A 0.990(6) . ?
C14 H14B 0.990(5) . ?
C14 C15 1.523(8) . ?
C15 H15A 0.990(6) . ?
C15 H15B 0.990(6) . ?
C15 C16 1.534(7) . ?
C16 H16A 0.990(5) . ?
C16 H16B 0.990(5) . ?
C21 H21 1.000(4) . ?
C21 C22 1.542(6) . ?
C21 C26 1.536(6) . ?
C22 H22A 0.990(5) . ?
C22 H22B 0.990(5) . ?
C22 C23 1.534(6) . ?
C23 H23A 0.990(5) . ?
C23 H23B 0.989(5) . ?
C23 C24 1.523(7) . ?
C24 H24A 0.991(5) . ?
C24 H24B 0.989(5) . ?
C24 C25 1.523(7) . ?
C25 H25A 0.989(5) . ?
C25 H25B 0.989(5) . ?
C25 C26 1.539(7) . ?
C26 H26A 0.989(5) . ?
C26 H26B 0.989(5) . ?
C31 H31 1.002(4) . ?
C31 C32 1.551(6) . ?
C31 C36 1.539(6) . ?
C32 H32A 0.989(5) . ?
C32 H32B 0.990(5) . ?
C32 C33 1.532(6) . ?
C33 H33A 0.991(5) . ?
C33 H33B 0.988(5) . ?
C33 C34 1.527(7) . ?
C34 H34A 0.991(5) . ?
C34 H34B 0.989(5) . ?
C34 C35 1.524(7) . ?
C35 H35A 0.990(5) . ?
C35 H35B 0.990(5) . ?
C35 C36 1.537(6) . ?
C36 H36A 0.991(5) . ?
C36 H36B 0.990(4) . ?
B F1 1.369(8) . ?
B F2 1.378(8) . ?
B F3 1.362(9) . ?
B F4 1.378(9) . ?

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
H2 Os H1 127(2) . . ?
H3 Os H1 94(3) . . ?
H3 Os H2 68(3) . . ?
H4 Os H1 53(3) . . ?
H4 Os H2 106(3) . . ?
H4 Os H3 44(3) . . ?
C1 Os H1 110.8(16) . . ?
C1 Os H2 105.7(19) . . ?
C1 Os H3 151(2) . . ?
C1 Os H4 147(3) . . ?
C2 Os H1 145.1(16) . . ?
C2 Os H2 83.7(19) . . ?
C2 Os H3 115(2) . . ?
C2 Os H4 142(3) . . ?
C2 Os C1 36.32(17) . . ?
C3 Os H1 132.1(16) . . ?
C3 Os H2 99.0(19) . . ?
C3 Os H3 90(2) . . ?
C3 Os H4 105(3) . . ?
C3 Os C1 61.60(18) . . ?
C3 Os C2 37.00(19) . . ?
C4 Os H1 95.4(16) . . ?
C4 Os H2 136.4(19) . . ?
C4 Os H3 102(2) . . ?
C4 Os H4 89(3) . . ?
C4 Os C1 61.60(18) . . ?
C4 Os C2 61.68(18) . . ?
C4 Os C3 37.44(19) . . ?
C5 Os H1 84.9(16) . . ?
C5 Os H2 141.7(19) . . ?
C5 Os H3 138(2) . . ?
C5 Os H4 111(3) . . ?
C5 Os C1 36.46(17) . . ?
C5 Os C2 60.84(18) . . ?
C5 Os C3 61.79(18) . . ?
C5 Os C4 37.01(19) . . ?
P Os H1 67.4(16) . . ?
P Os H2 65.5(18) . . ?
P Os H3 96(2) . . ?
P Os H4 93(3) . . ?
P Os C1 107.11(12) . . ?
P Os C2 123.31(13) . . ?
P Os C3 158.88(15) . . ?
P Os C4 155.74(14) . . ?
P Os C5 121.01(14) . . ?
C2 C1 Os 71.4(3) . . ?
C5 C1 Os 70.4(3) . . ?
C5 C1 C2 107.5(4) . . ?
C6 C1 Os 130.4(4) . . ?
C6 C1 C2 126.5(5) . . ?
C6 C1 C5 125.3(5) . . ?
C1 C2 Os 72.3(3) . . ?
C3 C2 Os 69.8(3) . . ?
C3 C2 C1 108.4(4) . . ?
C7 C2 Os 130.9(3) . . ?
C7 C2 C1 126.6(5) . . ?
C7 C2 C3 124.4(5) . . ?
C2 C3 Os 73.2(3) . . ?
C4 C3 Os 71.5(3) . . ?
C4 C3 C2 107.7(4) . . ?
C8 C3 Os 126.3(4) . . ?
C8 C3 C2 126.4(5) . . ?
C8 C3 C4 125.4(5) . . ?
C3 C4 Os 71.0(3) . . ?
C5 C4 Os 72.1(3) . . ?
C5 C4 C3 107.3(4) . . ?
C9 C4 Os 126.6(4) . . ?
C9 C4 C3 126.8(5) . . ?
C9 C4 C5 125.7(5) . . ?
C1 C5 Os 73.1(3) . . ?
C4 C5 Os 70.9(3) . . ?
C4 C5 C1 109.0(4) . . ?
C10 C5 Os 130.3(4) . . ?
C10 C5 C1 125.8(5) . . ?
C10 C5 C4 124.3(5) . . ?
H6A C6 C1 109.3(5) . . ?
H6B C6 C1 109.5(5) . . ?
H6B C6 H6A 109.6(6) . . ?
H6C C6 C1 109.4(5) . . ?
H6C C6 H6A 109.5(5) . . ?
H6C C6 H6B 109.5(6) . . ?
H8A C8 C3 109.7(6) . . ?
H8B C8 C3 109.6(6) . . ?
H8B C8 H8A 109.4(6) . . ?
H8C C8 C3 109.4(6) . . ?
H8C C8 H8A 109.4(7) . . ?
H8C C8 H8B 109.4(7) . . ?
H7A C7 C2 109.5(5) . . ?
H7B C7 C2 109.4(5) . . ?
H7B C7 H7A 109.5(6) . . ?
H7C C7 C2 109.4(5) . . ?
H7C C7 H7A 109.6(6) . . ?
H7C C7 H7B 109.6(6) . . ?
H9A C9 C4 109.4(6) . . ?
H9B C9 C4 109.5(6) . . ?
H9B C9 H9A 109.4(6) . . ?
H9C C9 C4 109.5(5) . . ?
H9C C9 H9A 109.5(7) . . ?
H9C C9 H9B 109.6(6) . . ?
H10A C10 C5 109.5(5) . . ?
H10B C10 C5 109.4(5) . . ?
H10B C10 H10A 109.5(5) . . ?
H10C C10 C5 109.5(5) . . ?
H10C C10 H10A 109.5(6) . . ?
H10C C10 H10B 109.5(6) . . ?
C11 P Os 114.81(14) . . ?
C21 P Os 112.92(14) . . ?
C21 P C11 103.9(2) . . ?
C31 P Os 111.75(14) . . ?
C31 P C11 102.8(2) . . ?
C31 P C21 109.98(19) . . ?
H11 C11 P 106.8(3) . . ?
C12 C11 P 112.3(3) . . ?
C12 C11 H11 106.8(4) . . ?
C16 C11 P 112.9(3) . . ?
C16 C11 H11 106.9(4) . . ?
C16 C11 C12 110.6(4) . . ?
H12A C12 C11 109.3(4) . . ?
H12B C12 C11 109.3(4) . . ?
H12B C12 H12A 108.0(4) . . ?
C13 C12 C11 111.3(4) . . ?
C13 C12 H12A 109.4(5) . . ?
C13 C12 H12B 109.4(4) . . ?
H13A C13 C12 109.6(5) . . ?
H13B C13 C12 109.5(5) . . ?
H13B C13 H13A 108.2(5) . . ?
C14 C13 C12 110.8(4) . . ?
C14 C13 H13A 109.5(5) . . ?
C14 C13 H13B 109.4(5) . . ?
H14A C14 C13 109.6(5) . . ?
H14B C14 C13 109.6(5) . . ?
H14B C14 H14A 108.1(5) . . ?
C15 C14 C13 110.2(5) . . ?
C15 C14 H14A 109.6(5) . . ?
C15 C14 H14B 109.6(5) . . ?
H15A C15 C14 109.3(5) . . ?
H15B C15 C14 109.3(5) . . ?
H15B C15 H15A 108.0(5) . . ?
C16 C15 C14 111.6(4) . . ?
C16 C15 H15A 109.3(5) . . ?
C16 C15 H15B 109.3(5) . . ?
C15 C16 C11 110.9(4) . . ?
H16A C16 C11 109.3(4) . . ?
H16A C16 C15 109.5(4) . . ?
H16B C16 C11 109.5(4) . . ?
H16B C16 C15 109.5(5) . . ?
H16B C16 H16A 108.1(5) . . ?
H21 C21 P 105.2(3) . . ?
C22 C21 P 114.6(3) . . ?
C22 C21 H21 105.3(4) . . ?
C26 C21 P 115.6(3) . . ?
C26 C21 H21 105.4(4) . . ?
C26 C21 C22 109.7(4) . . ?
H22A C22 C21 109.4(4) . . ?
H22B C22 C21 109.4(4) . . ?
H22B C22 H22A 108.0(4) . . ?
C23 C22 C21 111.4(4) . . ?
C23 C22 H22A 109.3(4) . . ?
C23 C22 H22B 109.3(4) . . ?
H23A C23 C22 109.4(4) . . ?
H23B C23 C22 109.5(4) . . ?
H23B C23 H23A 108.1(5) . . ?
C24 C23 C22 110.7(4) . . ?
C24 C23 H23A 109.5(4) . . ?
C24 C23 H23B 109.5(4) . . ?
H24A C24 C23 109.4(4) . . ?
H24B C24 C23 109.5(4) . . ?
H24B C24 H24A 108.1(4) . . ?
C25 C24 C23 111.0(4) . . ?
C25 C24 H24A 109.3(4) . . ?
C25 C24 H24B 109.5(4) . . ?
H25A C25 C24 109.4(4) . . ?
H25B C25 C24 109.4(4) . . ?
H25B C25 H25A 108.1(5) . . ?
C26 C25 C24 111.1(4) . . ?
C26 C25 H25A 109.4(4) . . ?
C26 C25 H25B 109.4(4) . . ?
C25 C26 C21 110.8(4) . . ?
H26A C26 C21 109.4(4) . . ?
H26A C26 C25 109.5(4) . . ?
H26B C26 C21 109.4(4) . . ?
H26B C26 C25 109.5(4) . . ?
H26B C26 H26A 108.2(5) . . ?
H31 C31 P 105.6(3) . . ?
C32 C31 P 116.5(3) . . ?
C32 C31 H31 105.6(4) . . ?
C36 C31 P 113.3(3) . . ?
C36 C31 H31 105.4(4) . . ?
C36 C31 C32 109.3(4) . . ?
H32A C32 C31 109.5(4) . . ?
H32B C32 C31 109.4(4) . . ?
H32B C32 H32A 108.1(4) . . ?
C33 C32 C31 110.7(4) . . ?
C33 C32 H32A 109.5(4) . . ?
C33 C32 H32B 109.5(4) . . ?
H33A C33 C32 109.4(4) . . ?
H33B C33 C32 109.5(4) . . ?
H33B C33 H33A 108.1(5) . . ?
C34 C33 C32 111.3(4) . . ?
C34 C33 H33A 109.3(5) . . ?
C34 C33 H33B 109.3(4) . . ?
H34A C34 C33 109.5(4) . . ?
H34B C34 C33 109.5(4) . . ?
H34B C34 H34A 108.1(4) . . ?
C35 C34 C33 111.0(4) . . ?
C35 C34 H34A 109.3(4) . . ?
C35 C34 H34B 109.4(4) . . ?
H35A C35 C34 109.5(4) . . ?
H35B C35 C34 109.5(4) . . ?
H35B C35 H35A 108.0(4) . . ?
C36 C35 C34 110.8(4) . . ?
C36 C35 H35A 109.5(4) . . ?
C36 C35 H35B 109.4(4) . . ?
C35 C36 C31 111.8(4) . . ?
H36A C36 C31 109.1(4) . . ?
H36A C36 C35 109.3(4) . . ?
H36B C36 C31 109.3(4) . . ?
H36B C36 C35 109.4(4) . . ?
H36B C36 H36A 107.9(4) . . ?
F2 B F1 108.5(6) . . ?
F3 B F1 112.6(6) . . ?
F3 B F2 111.2(7) . . ?
F4 B F1 107.8(6) . . ?
F4 B F2 108.7(6) . . ?
F4 B F3 107.9(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
Os C1 C2 C3 -60.7(3) . . . . ?
Os C1 C2 C7 128.2(3) . . . . ?
Os C1 C5 C4 62.2(3) . . . . ?
Os C1 C5 C10 -127.9(3) . . . . ?
Os C2 C1 C5 61.5(3) . . . . ?
Os C2 C1 C6 -127.0(3) . . . . ?
Os C2 C3 C4 -63.6(3) . . . . ?
Os C2 C3 C8 123.1(3) . . . . ?
Os C3 C2 C1 62.3(3) . . . . ?
Os C3 C2 C7 -126.3(3) . . . . ?
Os C3 C4 C5 -63.4(3) . . . . ?
Os C3 C4 C9 122.0(3) . . . . ?
Os C4 C3 C2 64.7(3) . . . . ?
Os C4 C3 C8 -122.0(3) . . . . ?
Os C4 C5 C1 -63.6(3) . . . . ?
Os C4 C5 C10 126.3(3) . . . . ?
Os C5 C1 C2 -62.1(3) . . . . ?
Os C5 C1 C6 126.3(3) . . . . ?
Os C5 C4 C3 62.7(3) . . . . ?
Os C5 C4 C9 -122.6(3) . . . . ?
C1 C2 C3 C4 -1.3(4) . . . . ?
C1 C2 C3 C8 -174.5(4) . . . . ?
C1 C5 C4 C3 -0.9(4) . . . . ?
C1 C5 C4 C9 173.8(4) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C2 C3 C4 C9 -173.2(4) . . . . ?
C3 C4 C5 C10 -171.0(4) . . . . ?
P C11 C12 C13 -177.7(4) . . . . ?
P C11 C16 C15 178.7(4) . . . . ?
P C21 C22 C23 -171.4(3) . . . . ?
P C21 C26 C25 172.1(3) . . . . ?
P C31 C32 C33 -173.3(3) . . . . ?
P C31 C36 C35 171.7(3) . . . . ?
C11 C12 C13 C14 -56.8(5) . . . . ?
C11 C16 C15 C14 56.4(5) . . . . ?
C12 C13 C14 C15 57.5(5) . . . . ?
C13 C14 C15 C16 -57.6(5) . . . . ?
C21 C22 C23 C24 -56.8(4) . . . . ?
C21 C26 C25 C24 57.0(4) . . . . ?
C22 C23 C24 C25 56.3(4) . . . . ?
C23 C24 C25 C26 -56.6(4) . . . . ?
C31 C32 C33 C34 -57.3(4) . . . . ?
C31 C36 C35 C34 56.5(4) . . . . ?
C32 C33 C34 C35 56.6(5) . . . . ?
C33 C34 C35 C36 -55.6(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_EXPT005_XAXMEP_IAM          
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
C.L.Gross, G.S.Girolami CCDC 645967: Experimental Crystal Structure Determination, 2007, DOI: 10.5517/ccpp5n5
This field was not found in the corresponding CIF file.
;
_vrf_DIFF003_XAXMEP_IAM          
;
PROBLEM: _diffrn_measurement_device_type is missing
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
C.L.Gross, G.S.Girolami CCDC 645967: Experimental Crystal Structure Determination, 2007, DOI: 10.5517/ccpp5n5
This field was not found in the corresponding CIF file.
;
_vrf_PLAT183_XAXMEP_IAM          
;
PROBLEM:  Missing _cell_measurement_reflns_used Value ....     Please Do !
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
C.L.Gross, G.S.Girolami CCDC 645967: Experimental Crystal Structure Determination, 2007, DOI: 10.5517/ccpp5n5
This field was not found in the corresponding CIF file.
;
_vrf_PLAT184_XAXMEP_IAM          
;
PROBLEM: Missing _cell_measurement_theta_min Value ......     Please Do !
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
C.L.Gross, G.S.Girolami CCDC 645967: Experimental Crystal Structure Determination, 2007, DOI: 10.5517/ccpp5n5
This field was not found in the corresponding CIF file.
;
_vrf_PLAT185_XAXMEP_IAM          
;
PROBLEM: Missing _cell_measurement_theta_max Value ......     Please Do ! 
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
C.L.Gross, G.S.Girolami CCDC 645967: Experimental Crystal Structure Determination, 2007, DOI: 10.5517/ccpp5n5
This field was not found in the corresponding CIF file.
;
_vrf_PLAT699_XAXMEP_IAM          
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do ! 
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
C.L.Gross, G.S.Girolami CCDC 645967: Experimental Crystal Structure Determination, 2007, DOI: 10.5517/ccpp5n5
This field was not found in the corresponding CIF file.
;
_vrf_PLAT410_XAXMEP_IAM          
;
PROBLEM: Short Intra H...H Contact  H1       ..H12B     .       1.68 Ang.  
                                                      x,y,z  =      1_555 Check 
RESPONSE: H1 position was refined without restraints,
which is the reason why this contact is short.
;
####################################################################### 
# 
# 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_QOSZON_SHADE_cc-pVDZ
_database_code_depnum_ccdc_archive 'CCDC 2068737'
loop_
_audit_author_name
_audit_author_address
'Magdalena Woinska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2021-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C38 H32 Fe O8 P2'
_chemical_formula_sum            'C38 H32 Fe O8 P2'
_chemical_formula_weight         734.47
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.6397(12)
_cell_length_b                   10.4410(13)
_cell_length_c                   18.381(2)
_cell_angle_alpha                102.148(15)
_cell_angle_beta                 94.667(15)
_cell_angle_gamma                107.402(14)
_cell_volume                     1705.0(4)
_cell_formula_units_Z            2
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      52.1
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4305
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             761.4906
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
The crystal was pasted on a glass fiber, by using an oil-coated
shock-cooled crystal.
;
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16806
_diffrn_reflns_theta_full        26.0871
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.11
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9192
_diffrn_measured_fraction_theta_max 0.9192
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation en phi'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5084
_reflns_number_total             6202
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.2544
_refine_diff_density_min         -0.2364
_refine_diff_density_rms         0.0520
_refine_ls_d_res_high            0.8081
_refine_ls_d_res_low             9.6548
_refine_ls_goodness_of_fit_ref   1.2567
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     538
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0204
_refine_ls_restrained_S_all      1.2567
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0338
_refine_ls_wR_factor_ref         0.0348
_refine_special_details          
;
Hirshfeld Atom Refinement (HAR):
  .  Aspherical atomic scattering factors obtained from 
     Hirshfeld partitioning of molecular electron density
     derived from molecular wavefunction. Crystal field
     effect is modelled in the course of wavefunction
     calculations by embedding the system in a cluster of
	 Hirshfeld partition derived atomic multipoles for
	 molecules within certain radius from the system or
	 performing wave function calculations for a cluster of
	 molecules surrounding the system. Software used for
	 quantum mechanical calculations: Gaussian16. Software
	 used to partition electron density: HORTON. DiSCaMB
	 library used to obtain aspherical atomic scattering
	 factors.
  .  Level of theory: DFT(B3LYP)/cc-pVDZ 
  .  Cluster of multipoles: radius=8 angstrom
  .  H thermal motions estimated by SHADE2.
  .  Aspherical atomic scattering factors obtained with the
     DiSCaMB library were applied in a least squares refinement
	 based on Fsqd as implemented in olex2.refine (this is called
	 a DiSCaMB-HAR cycle). The resulting geometry was used to obtain
	 updated aspherical atomic scattering factors to perform a new
	 least squares refinement. DiSCaMB-HAR cycles were repeated until
	 the desired similarity between the structures obtained in two
	 following cycles was achieved (maximum ratio of parameter shift
	 to standard uncertainty < 1).
1. Others
 Fixed U11: H1(0.033324) H2(0.037412) H3(0.032065) H4(0.034166) H5(0.05196)
 H6(0.049411) H7(0.037446) H8(0.044199) H9(0.06828) H10(0.072395) H11(0.051944)
 H12(0.043328) H13(0.034954) H14(0.045544) H15(0.065332) H16(0.051815)
 H17(0.034816) H18(0.058517) H19(0.065358) H20(0.05368) H21(0.046376)
 H22(0.042354) H23(0.035538) H24(0.031538) H25(0.045189) H26(0.06319)
 H27(0.046245) H28(0.041341) H29(0.050451) H30(0.066779) H31(0.063326)
 H32(0.048959)
 Fixed U12: H1(0.005286) H2(-0.004131) H3(-0.003518) H4(0.008131) H5(0.006351)
 H6(-0.006742) H7(0.000032) H8(-0.011563) H9(-0.011719) H10(-0.008992) H11(-
 0.012136) H12(-0.008795) H13(-0.001499) H14(-0.016913) H15(-0.020363) H16(-
 0.003206) H17(-0.001511) H18(-0.001487) H19(0.000402) H20(0.011286)
 H21(0.007705) H22(0.002962) H23(-0.003935) H24(-0.006364) H25(-0.01207) H26(-
 0.010863) H27(-0.008387) H28(0.001403) H29(-0.001646) H30(-0.010807) H31(-
 0.006094) H32(-0.000004)
 Fixed U13: H1(-0.000243) H2(0.003524) H3(0.001024) H4(-0.001098) H5(-0.00911)
 H6(-0.000779) H7(0.004738) H8(-0.001096) H9(0.001579) H10(-0.015414) H11(-
 0.0163) H12(-0.005456) H13(0.004557) H14(0.015457) H15(0.002902) H16(-
 0.008296) H17(0.000762) H18(-0.004204) H19(0.006438) H20(0.002883) H21(-
 0.006847) H22(-0.001009) H23(-0.00555) H24(-0.007749) H25(-0.027391) H26(-
 0.019295) H27(-0.005043) H28(0.002522) H29(0.01355) H30(0.012758)
 H31(0.002758) H32(0.00357)
 Fixed U22: H1(0.030664) H2(0.035666) H3(0.034252) H4(0.039615) H5(0.027167)
 H6(0.032569) H7(0.03638) H8(0.044419) H9(0.060761) H10(0.062631) H11(0.04618)
 H12(0.039515) H13(0.042136) H14(0.058257) H15(0.047144) H16(0.034011)
 H17(0.036079) H18(0.049772) H19(0.053315) H20(0.040718) H21(0.037896)
 H22(0.034422) H23(0.045705) H24(0.056658) H25(0.058896) H26(0.057445)
 H27(0.051851) H28(0.030943) H29(0.044759) H30(0.054078) H31(0.035313)
 H32(0.029785)
 Fixed U23: H1(0.001435) H2(0.006651) H3(0.002041) H4(-0.003232) H5(0.005458)
 H6(0.010501) H7(0.002648) H8(-0.004894) H9(-0.00395) H10(-0.012442) H11(-
 0.009815) H12(0.000862) H13(0.005066) H14(0.008822) H15(0.022016)
 H16(0.013943) H17(0.005959) H18(-0.004837) H19(-0.022219) H20(-0.016495) H21(-
 0.002649) H22(-0.005366) H23(-0.010119) H24(-0.008831) H25(-0.009192) H26(-
 0.00941) H27(-0.003234) H28(0.00249) H29(-0.007128) H30(0.006724)
 H31(0.012789) H32(-0.000561)
 Fixed U33: H1(0.03774) H2(0.026806) H3(0.053553) H4(0.067609) H5(0.064809)
 H6(0.046996) H7(0.037712) H8(0.033558) H9(0.028703) H10(0.033445)
 H11(0.050676) H12(0.039274) H13(0.056747) H14(0.063253) H15(0.060204)
 H16(0.05995) H17(0.045189) H18(0.029739) H19(0.042485) H20(0.06301)
 H21(0.045551) H22(0.028652) H23(0.047501) H24(0.07168) H25(0.070678)
 H26(0.042342) H27(0.035845) H28(0.038336) H29(0.038646) H30(0.029954)
 H31(0.040667) H32(0.037007)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Fe1 Fe 0.531709(17) 0.83647(2) 0.270690(9) 0.01820(5) Uani 1.000000 .
P1 P 0.35088(3) 0.72594(3) 0.185410(16) 0.01816(7) Uani 1.000000 .
P2 P 0.72508(3) 1.00387(3) 0.322158(16) 0.01808(7) Uani 1.000000 .
O1 O 0.30691(8) 0.79748(9) 0.12208(4) 0.0242(2) Uani 1.000000 .
O2 O 0.37104(8) 0.59221(9) 0.13035(4) 0.02253(19) Uani 1.000000 .
O3 O 0.18572(8) 0.66711(9) 0.20478(4) 0.0232(2) Uani 1.000000 .
O4 O 0.71939(9) 1.12338(9) 0.39182(4) 0.0244(2) Uani 1.000000 .
O5 O 0.84513(8) 0.95261(9) 0.36177(4) 0.0234(2) Uani 1.000000 .
O6 O 0.82079(8) 1.10486(9) 0.27663(4) 0.0247(2) Uani 1.000000 .
O7 O 0.40861(11) 0.81943(14) 0.41023(5) 0.0548(3) Uani 1.000000 .
O8 O 0.67911(10) 0.62712(12) 0.25556(6) 0.0418(3) Uani 1.000000 .
C1 C 0.32789(12) 0.93705(13) 0.13022(6) 0.0189(3) Uani 1.000000 .
C2 C 0.22459(13) 0.99278(15) 0.15923(7) 0.0262(3) Uani 1.000000 .
C3 C 0.23809(15) 1.12924(17) 0.15995(8) 0.0341(3) Uani 1.000000 .
C4 C 0.35462(15) 1.20896(16) 0.13210(8) 0.0351(3) Uani 1.000000 .
C5 C 0.45823(14) 1.15165(15) 0.10383(8) 0.0320(3) Uani 1.000000 .
C6 C 0.44550(13) 1.01514(15) 0.10265(7) 0.0251(3) Uani 1.000000 .
C7 C 0.29359(12) 0.53198(13) 0.05778(6) 0.0211(3) Uani 1.000000 .
C8 C 0.36306(14) 0.56770(15) -0.00205(7) 0.0296(3) Uani 1.000000 .
C9 C 0.28949(16) 0.50521(16) -0.07510(8) 0.0362(4) Uani 1.000000 .
C10 C 0.14831(15) 0.40982(16) -0.08811(8) 0.0346(3) Uani 1.000000 .
C11 C 0.08156(15) 0.37549(16) -0.02752(8) 0.0347(3) Uani 1.000000 .
C12 C 0.15451(13) 0.43578(15) 0.04587(7) 0.0282(3) Uani 1.000000 .
C13 C 0.14878(12) 0.58906(13) 0.25706(6) 0.0206(3) Uani 1.000000 .
C14 C 0.03569(13) 0.60746(16) 0.29578(7) 0.0290(3) Uani 1.000000 .
C15 C -0.01072(15) 0.52850(17) 0.34677(8) 0.0364(4) Uani 1.000000 .
C16 C 0.05546(14) 0.43222(16) 0.35971(8) 0.0338(3) Uani 1.000000 .
C17 C 0.16825(14) 0.41500(16) 0.32054(7) 0.0318(3) Uani 1.000000 .
C18 C 0.21562(13) 0.49265(15) 0.26877(7) 0.0264(3) Uani 1.000000 .
C19 C 0.67155(12) 1.23486(14) 0.38971(6) 0.0208(3) Uani 1.000000 .
C20 C 0.70020(13) 1.33302(14) 0.45791(7) 0.0255(3) Uani 1.000000 .
C21 C 0.65345(14) 1.44757(16) 0.46198(8) 0.0315(3) Uani 1.000000 .
C22 C 0.57926(14) 1.46441(16) 0.39845(8) 0.0328(3) Uani 1.000000 .
C23 C 0.55275(14) 1.36632(15) 0.33067(8) 0.0291(3) Uani 1.000000 .
C24 C 0.59882(13) 1.25071(15) 0.32553(7) 0.0251(3) Uani 1.000000 .
C25 C 0.98964(12) 1.03519(14) 0.39220(7) 0.0223(3) Uani 1.000000 .
C26 C 1.10016(14) 1.01508(17) 0.35263(8) 0.0336(3) Uani 1.000000 .
C27 C 1.24539(15) 1.08608(19) 0.38445(10) 0.0449(4) Uani 1.000000 .
C28 C 1.27969(15) 1.17616(17) 0.45510(10) 0.0431(4) Uani 1.000000 .
C29 C 1.16709(15) 1.19608(16) 0.49417(8) 0.0365(4) Uani 1.000000 .
C30 C 1.02055(14) 1.12562(15) 0.46278(7) 0.0280(3) Uani 1.000000 .
C31 C 0.82789(11) 1.08519(14) 0.20074(6) 0.0198(3) Uani 1.000000 .
C32 C 0.83582(12) 0.96257(15) 0.15667(7) 0.0237(3) Uani 1.000000 .
C33 C 0.84600(14) 0.95281(17) 0.08093(7) 0.0299(3) Uani 1.000000 .
C34 C 0.85008(13) 1.06364(17) 0.04960(7) 0.0311(3) Uani 1.000000 .
C35 C 0.84391(13) 1.18610(16) 0.09485(7) 0.0290(3) Uani 1.000000 .
C36 C 0.83347(12) 1.19768(15) 0.17072(7) 0.0243(3) Uani 1.000000 .
C37 C 0.45601(13) 0.82291(15) 0.35560(7) 0.0304(3) Uani 1.000000 .
C38 C 0.61921(13) 0.70727(15) 0.26261(7) 0.0257(3) Uani 1.000000 .
H1 H 0.4662(15) 0.9512(16) 0.2685(8) 0.033909 Uani 1.000000 .
H2 H 0.5854(14) 0.8717(16) 0.2019(7) 0.033295 Uani 1.000000 .
H3 H 0.1357(15) 0.9308(17) 0.1797(9) 0.039956 Uani 1.000000 .
H4 H 0.1586(17) 1.1736(19) 0.1833(10) 0.047130 Uani 1.000000 .
H5 H 0.3638(16) 1.3129(19) 0.1281(10) 0.047979 Uani 1.000000 .
H6 H 0.5496(16) 1.2145(18) 0.0811(9) 0.042992 Uani 1.000000 .
H7 H 0.5243(16) 0.9694(17) 0.0788(8) 0.037179 Uani 1.000000 .
H8 H 0.4754(16) 0.6450(18) 0.0103(8) 0.040725 Uani 1.000000 .
H9 H 0.3417(17) 0.5322(19) -0.1229(9) 0.052581 Uani 1.000000 .
H10 H 0.0906(17) 0.3648(19) -0.1450(9) 0.056157 Uani 1.000000 .
H11 H -0.0297(17) 0.2981(18) -0.0380(9) 0.049600 Uani 1.000000 .
H12 H 0.1100(15) 0.4112(17) 0.0930(8) 0.040706 Uani 1.000000 .
H13 H -0.0114(16) 0.6838(19) 0.2849(9) 0.044612 Uani 1.000000 .
H14 H -0.1003(17) 0.543(2) 0.3778(10) 0.055685 Uani 1.000000 .
H15 H 0.0178(18) 0.371(2) 0.4011(10) 0.057560 Uani 1.000000 .
H16 H 0.2196(17) 0.3392(19) 0.3276(9) 0.048592 Uani 1.000000 .
H17 H 0.2997(15) 0.4758(17) 0.2369(8) 0.038695 Uani 1.000000 .
H18 H 0.7583(17) 1.3153(18) 0.5058(8) 0.046009 Uani 1.000000 .
H19 H 0.6773(18) 1.524(2) 0.5145(9) 0.053719 Uani 1.000000 .
H20 H 0.5441(17) 1.5539(19) 0.4018(10) 0.052469 Uani 1.000000 .
H21 H 0.4964(16) 1.3783(17) 0.2809(9) 0.043274 Uani 1.000000 .
H22 H 0.5744(15) 1.1755(17) 0.2713(8) 0.035143 Uani 1.000000 .
H23 H 1.0706(15) 0.9399(18) 0.2990(9) 0.042915 Uani 1.000000 .
H24 H 1.3297(16) 1.0691(19) 0.3537(10) 0.053292 Uani 1.000000 .
H25 H 1.3978(16) 1.228(2) 0.4814(10) 0.058254 Uani 1.000000 .
H26 H 1.1923(17) 1.2671(19) 0.5503(9) 0.054326 Uani 1.000000 .
H27 H 0.9325(16) 1.1444(18) 0.4922(8) 0.044647 Uani 1.000000 .
H28 H 0.8333(15) 0.8761(17) 0.1805(8) 0.036874 Uani 1.000000 .
H29 H 0.8514(17) 0.8557(19) 0.0461(9) 0.044619 Uani 1.000000 .
H30 H 0.8550(17) 1.0551(19) -0.0104(8) 0.050270 Uani 1.000000 .
H31 H 0.8442(17) 1.2692(18) 0.0700(9) 0.046435 Uani 1.000000 .
H32 H 0.8272(16) 1.2919(18) 0.2046(8) 0.038584 Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.1020(6) . ?
Fe1 P2 2.1197(6) . ?
Fe1 C37 1.7903(13) . ?
Fe1 C38 1.7805(16) . ?
Fe1 H1 1.518(14) . ?
Fe1 H2 1.480(12) . ?
P1 O1 1.6024(8) . ?
P1 O2 1.6159(10) . ?
P1 O3 1.6243(8) . ?
P2 O4 1.6061(10) . ?
P2 O5 1.5979(9) . ?
P2 O6 1.6058(9) . ?
O1 C1 1.3835(15) . ?
O2 C7 1.3915(14) . ?
O3 C13 1.3877(14) . ?
O4 C19 1.3806(16) . ?
O5 C25 1.3959(13) . ?
O6 C31 1.3770(13) . ?
O7 C37 1.1395(15) . ?
O8 C38 1.1428(17) . ?
C1 C2 1.3846(18) . ?
C1 C6 1.3861(16) . ?
C2 C3 1.389(2) . ?
C2 H3 1.057(15) . ?
C3 C4 1.389(2) . ?
C3 H4 1.081(17) . ?
C4 C5 1.392(2) . ?
C4 H5 1.081(17) . ?
C5 C6 1.389(2) . ?
C5 H6 1.100(15) . ?
C6 H7 1.086(16) . ?
C7 C8 1.3928(17) . ?
C7 C12 1.3814(17) . ?
C8 C9 1.3896(19) . ?
C8 H8 1.111(14) . ?
C9 C10 1.392(2) . ?
C9 H9 1.094(16) . ?
C10 C11 1.389(2) . ?
C10 H10 1.080(15) . ?
C11 C12 1.3906(18) . ?
C11 H11 1.106(15) . ?
C12 H12 1.043(15) . ?
C13 C14 1.3878(18) . ?
C13 C18 1.3897(18) . ?
C14 C15 1.390(2) . ?
C14 H13 1.072(17) . ?
C15 C16 1.391(2) . ?
C15 H14 1.101(16) . ?
C16 C17 1.387(2) . ?
C16 H15 1.110(16) . ?
C17 C18 1.3947(18) . ?
C17 H16 1.074(17) . ?
C18 H17 1.072(15) . ?
C19 C20 1.3898(18) . ?
C19 C24 1.3883(16) . ?
C20 C21 1.389(2) . ?
C20 H18 1.083(15) . ?
C21 C22 1.3900(19) . ?
C21 H19 1.074(17) . ?
C22 C23 1.386(2) . ?
C22 H20 1.077(18) . ?
C23 C24 1.394(2) . ?
C23 H21 1.075(15) . ?
C24 H22 1.090(15) . ?
C25 C26 1.3799(18) . ?
C25 C30 1.3844(18) . ?
C26 C27 1.3838(19) . ?
C26 H23 1.079(17) . ?
C27 C28 1.382(2) . ?
C27 H24 1.062(17) . ?
C28 C29 1.392(2) . ?
C28 H25 1.120(14) . ?
C29 C30 1.3916(18) . ?
C29 H26 1.097(17) . ?
C30 H27 1.086(16) . ?
C31 C32 1.3903(19) . ?
C31 C36 1.3881(18) . ?
C32 C33 1.3881(17) . ?
C32 H28 1.077(15) . ?
C33 C34 1.389(2) . ?
C33 H29 1.097(18) . ?
C34 C35 1.391(2) . ?
C34 H30 1.093(14) . ?
C35 C36 1.3888(18) . ?
C35 H31 1.062(16) . ?
C36 H32 1.069(18) . ?

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 P1 154.357(15) . . ?
C37 Fe1 P1 103.47(4) . . ?
C37 Fe1 P2 96.01(4) . . ?
C38 Fe1 P1 97.48(4) . . ?
C38 Fe1 P2 95.08(4) . . ?
C38 Fe1 C37 100.71(6) . . ?
H1 Fe1 P1 81.2(5) . . ?
H1 Fe1 P2 83.4(5) . . ?
H1 Fe1 C37 86.9(5) . . ?
H1 Fe1 C38 172.3(5) . . ?
H2 Fe1 P1 76.5(5) . . ?
H2 Fe1 P2 81.2(5) . . ?
H2 Fe1 C37 169.0(6) . . ?
H2 Fe1 C38 90.2(6) . . ?
H2 Fe1 H1 82.1(8) . . ?
O1 P1 Fe1 120.10(3) . . ?
O2 P1 Fe1 113.85(3) . . ?
O2 P1 O1 98.15(4) . . ?
O3 P1 Fe1 121.57(3) . . ?
O3 P1 O1 95.86(4) . . ?
O3 P1 O2 103.31(5) . . ?
O4 P2 Fe1 120.22(3) . . ?
O5 P2 Fe1 111.53(3) . . ?
O5 P2 O4 99.06(4) . . ?
O6 P2 Fe1 123.02(3) . . ?
O6 P2 O4 96.63(5) . . ?
O6 P2 O5 102.50(4) . . ?
C1 O1 P1 126.74(7) . . ?
C7 O2 P1 123.52(8) . . ?
C13 O3 P1 124.49(7) . . ?
C19 O4 P2 127.95(7) . . ?
C25 O5 P2 124.96(8) . . ?
C31 O6 P2 130.35(8) . . ?
C2 C1 O1 119.61(10) . . ?
C6 C1 O1 118.76(11) . . ?
C6 C1 C2 121.37(12) . . ?
C3 C2 C1 119.34(12) . . ?
H3 C2 C1 119.8(9) . . ?
H3 C2 C3 120.8(9) . . ?
C4 C3 C2 120.18(13) . . ?
H4 C3 C2 119.6(9) . . ?
H4 C3 C4 120.2(9) . . ?
C5 C4 C3 119.70(14) . . ?
H5 C4 C3 121.9(9) . . ?
H5 C4 C5 118.3(9) . . ?
C6 C5 C4 120.58(13) . . ?
H6 C5 C4 119.6(9) . . ?
H6 C5 C6 119.8(9) . . ?
C5 C6 C1 118.84(13) . . ?
H7 C6 C1 120.6(8) . . ?
H7 C6 C5 120.5(8) . . ?
C8 C7 O2 117.89(10) . . ?
C12 C7 O2 120.60(11) . . ?
C12 C7 C8 121.46(11) . . ?
C9 C8 C7 118.79(12) . . ?
H8 C8 C7 118.8(8) . . ?
H8 C8 C9 122.4(8) . . ?
C10 C9 C8 120.53(13) . . ?
H9 C9 C8 120.0(8) . . ?
H9 C9 C10 119.4(8) . . ?
C11 C10 C9 119.60(12) . . ?
H10 C10 C9 119.9(9) . . ?
H10 C10 C11 120.5(9) . . ?
C12 C11 C10 120.54(13) . . ?
H11 C11 C10 119.5(8) . . ?
H11 C11 C12 119.9(8) . . ?
C11 C12 C7 119.06(13) . . ?
H12 C12 C7 117.7(8) . . ?
H12 C12 C11 123.2(8) . . ?
C14 C13 O3 116.50(11) . . ?
C18 C13 O3 122.77(11) . . ?
C18 C13 C14 120.68(12) . . ?
C15 C14 C13 119.44(13) . . ?
H13 C14 C13 117.6(8) . . ?
H13 C14 C15 123.0(8) . . ?
C16 C15 C14 120.77(13) . . ?
H14 C15 C14 119.8(9) . . ?
H14 C15 C16 119.4(9) . . ?
C17 C16 C15 119.08(13) . . ?
H15 C16 C15 119.9(10) . . ?
H15 C16 C17 121.0(10) . . ?
C18 C17 C16 120.95(14) . . ?
H16 C17 C16 121.3(9) . . ?
H16 C17 C18 117.7(9) . . ?
C17 C18 C13 119.08(12) . . ?
H17 C18 C13 120.3(8) . . ?
H17 C18 C17 120.6(8) . . ?
C20 C19 O4 115.01(10) . . ?
C24 C19 O4 124.02(11) . . ?
C24 C19 C20 120.96(13) . . ?
C21 C20 C19 119.38(12) . . ?
H18 C20 C19 117.4(9) . . ?
H18 C20 C21 123.2(9) . . ?
C22 C21 C20 120.41(13) . . ?
H19 C21 C20 119.2(10) . . ?
H19 C21 C22 120.4(10) . . ?
C23 C22 C21 119.53(14) . . ?
H20 C22 C21 120.1(9) . . ?
H20 C22 C23 120.4(9) . . ?
C24 C23 C22 120.85(12) . . ?
H21 C23 C22 120.4(9) . . ?
H21 C23 C24 118.7(9) . . ?
C23 C24 C19 118.86(12) . . ?
H22 C24 C19 122.8(8) . . ?
H22 C24 C23 118.4(8) . . ?
C26 C25 O5 117.84(12) . . ?
C30 C25 O5 120.39(11) . . ?
C30 C25 C26 121.55(11) . . ?
C27 C26 C25 119.27(14) . . ?
H23 C26 C25 118.7(8) . . ?
H23 C26 C27 121.9(8) . . ?
C28 C27 C26 120.49(15) . . ?
H24 C27 C26 118.7(9) . . ?
H24 C27 C28 120.8(9) . . ?
C29 C28 C27 119.62(12) . . ?
H25 C28 C27 119.6(10) . . ?
H25 C28 C29 120.7(10) . . ?
C30 C29 C28 120.50(14) . . ?
H26 C29 C28 120.6(8) . . ?
H26 C29 C30 118.9(9) . . ?
C29 C30 C25 118.56(13) . . ?
H27 C30 C25 120.8(8) . . ?
H27 C30 C29 120.6(8) . . ?
C32 C31 O6 122.60(11) . . ?
C36 C31 O6 116.12(12) . . ?
C36 C31 C32 121.22(11) . . ?
C33 C32 C31 118.75(13) . . ?
H28 C32 C31 120.9(8) . . ?
H28 C32 C33 120.3(9) . . ?
C34 C33 C32 120.92(14) . . ?
H29 C33 C32 118.6(8) . . ?
H29 C33 C34 120.4(8) . . ?
C35 C34 C33 119.46(12) . . ?
H30 C34 C33 121.0(10) . . ?
H30 C34 C35 119.5(10) . . ?
C36 C35 C34 120.42(13) . . ?
H31 C35 C34 118.9(9) . . ?
H31 C35 C36 120.7(9) . . ?
C35 C36 C31 119.21(14) . . ?
H32 C36 C31 121.2(8) . . ?
H32 C36 C35 119.6(8) . . ?
O7 C37 Fe1 177.45(15) . . ?
O8 C38 Fe1 177.11(12) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_QOSZON_SHADE_cc-pVDZ 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.919 Why?
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
V.Arion, J.-J.Brunet, D.Neibecker CCDC 165557: Experimental Crystal 
Structure Determination, 2001, DOI: 10.5517/cc5k8kj
;
# end Validation Reply Form
####################################################################### 
# 
# 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_QOSZON_anisotropic_cc-pVTZ
_database_code_depnum_ccdc_archive 'CCDC 2068736'
loop_
_audit_author_name
_audit_author_address
'Magdalena Woinska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2021-02-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
Dicarbonyl-cis-dihydrido-trans-bis(triphenylphosphite)iron(II)
;
_chemical_formula_moiety         'C38 H32 Fe O8 P2'
_chemical_formula_sum            'C38 H32 Fe O8 P2'
_chemical_formula_weight         734.47
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Fe 0.34630 0.84440 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
O 0.01060 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.6397(12)
_cell_length_b                   10.4410(13)
_cell_length_c                   18.381(2)
_cell_angle_alpha                102.148(15)
_cell_angle_beta                 94.667(15)
_cell_angle_gamma                107.402(14)
_cell_volume                     1705.0(4)
_cell_formula_units_Z            2
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4305
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             761.4302
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
The crystal was pasted on a glass fiber, by using an oil-coated
shock-cooled crystal.
;
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16806
_diffrn_reflns_theta_full        26.0871
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.11
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean (1.60
_diffrn_measured_fraction_theta_full 0.9192
_diffrn_measured_fraction_theta_max 0.9192
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation en phi'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5084
_reflns_number_total             6202
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE IPDS software'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_refine_diff_density_max         0.2231
_refine_diff_density_min         -0.2437
_refine_diff_density_rms         0.0501
_refine_ls_d_res_high            0.8081
_refine_ls_d_res_low             9.6548
_refine_ls_goodness_of_fit_ref   0.9641
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     730
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0186
_refine_ls_restrained_S_all      0.9641
_refine_ls_shift/su_max          0.0004
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0386
_refine_special_details          
;
Hirshfeld Atom Refinement (HAR):
  .  Aspherical atomic scattering factors obtained from 
     Hirshfeld partitioning of molecular electron density
     derived from molecular wavefunction. Crystal field
     effect is modelled in the course of wavefunction
     calculations by embedding the system in a cluster of
	 Hirshfeld partition derived atomic multipoles for
	 molecules within certain radius from the system or
	 performing wave function calculations for a cluster of
	 molecules surrounding the system. Software used for
	 quantum mechanical calculations: Gaussian16. Software
	 used to partition electron density: HORTON. DiSCaMB
	 library used to obtain aspherical atomic scattering
	 factors.
  .  Level of theory: DFT(B3LYP)/cc-pVTZ 
  .  Cluster of multipoles: radius=8 angstrom
  .  H thermal motions refined anisotropically.
  .  Aspherical atomic scattering factors obtained with the
     DiSCaMB library were applied in a least squares refinement
	 based on Fsqd as implemented in olex2.refine (this is called
	 a DiSCaMB-HAR cycle). The resulting geometry was used to obtain
	 updated aspherical atomic scattering factors to perform a new
	 least squares refinement. DiSCaMB-HAR cycles were repeated until
	 the desired similarity between the structures obtained in two
	 following cycles was achieved (maximum ratio of parameter shift
	 to standard uncertainty < 1).
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Fe1 Fe 0.531705(16) 0.836474(18) 0.270687(8) 0.01838(5) Uani 1.000000 .
P1 P 0.35094(3) 0.72595(3) 0.185422(15) 0.01830(7) Uani 1.000000 .
P2 P 0.72502(3) 1.00381(3) 0.322145(15) 0.01822(7) Uani 1.000000 .
O1 O 0.30690(8) 0.79742(8) 0.12204(4) 0.02459(18) Uani 1.000000 .
O2 O 0.37098(8) 0.59220(9) 0.13040(4) 0.02292(18) Uani 1.000000 .
O3 O 0.18567(8) 0.66713(9) 0.20473(4) 0.02357(18) Uani 1.000000 .
O4 O 0.71935(8) 1.12335(9) 0.39185(4) 0.02467(18) Uani 1.000000 .
O5 O 0.84517(8) 0.95256(9) 0.36178(4) 0.02368(18) Uani 1.000000 .
O6 O 0.82087(8) 1.10486(9) 0.27664(4) 0.02491(19) Uani 1.000000 .
O7 O 0.40860(11) 0.81933(13) 0.41022(5) 0.0553(3) Uani 1.000000 .
O8 O 0.67919(10) 0.62714(11) 0.25560(6) 0.0418(2) Uani 1.000000 .
C1 C 0.32782(11) 0.93697(12) 0.13014(6) 0.0195(2) Uani 1.000000 .
C2 C 0.22448(14) 0.99265(14) 0.15932(6) 0.0271(3) Uani 1.000000 .
C3 C 0.23789(15) 1.12935(16) 0.15993(7) 0.0351(3) Uani 1.000000 .
C4 C 0.35464(15) 1.20911(16) 0.13205(8) 0.0357(3) Uani 1.000000 .
C5 C 0.45840(14) 1.15167(15) 0.10375(8) 0.0328(3) Uani 1.000000 .
C6 C 0.44560(13) 1.01500(14) 0.10271(7) 0.0259(3) Uani 1.000000 .
C7 C 0.29356(12) 0.53194(12) 0.05770(6) 0.0215(2) Uani 1.000000 .
C8 C 0.36318(15) 0.56783(15) -0.00194(7) 0.0306(3) Uani 1.000000 .
C9 C 0.28953(16) 0.50540(15) -0.07509(8) 0.0370(3) Uani 1.000000 .
C10 C 0.14814(15) 0.40976(15) -0.08817(7) 0.0355(3) Uani 1.000000 .
C11 C 0.08154(15) 0.37553(15) -0.02756(7) 0.0354(3) Uani 1.000000 .
C12 C 0.15452(13) 0.43570(14) 0.04596(7) 0.0290(3) Uani 1.000000 .
C13 C 0.14884(11) 0.58916(12) 0.25704(6) 0.0212(2) Uani 1.000000 .
C14 C 0.03544(13) 0.60736(16) 0.29571(7) 0.0299(3) Uani 1.000000 .
C15 C -0.01094(15) 0.52842(16) 0.34675(8) 0.0371(3) Uani 1.000000 .
C16 C 0.05552(14) 0.43229(15) 0.35967(7) 0.0347(3) Uani 1.000000 .
C17 C 0.16845(14) 0.41496(15) 0.32059(7) 0.0322(3) Uani 1.000000 .
C18 C 0.21576(13) 0.49275(14) 0.26871(7) 0.0269(3) Uani 1.000000 .
C19 C 0.67145(11) 1.23482(12) 0.38977(6) 0.0212(2) Uani 1.000000 .
C20 C 0.70016(13) 1.33298(13) 0.45797(7) 0.0261(3) Uani 1.000000 .
C21 C 0.65350(14) 1.44773(15) 0.46206(7) 0.0321(3) Uani 1.000000 .
C22 C 0.57923(14) 1.46459(16) 0.39849(8) 0.0335(3) Uani 1.000000 .
C23 C 0.55262(13) 1.36613(14) 0.33056(8) 0.0300(3) Uani 1.000000 .
C24 C 0.59877(12) 1.25055(14) 0.32546(7) 0.0257(3) Uani 1.000000 .
C25 C 0.98953(12) 1.03522(13) 0.39224(6) 0.0231(3) Uani 1.000000 .
C26 C 1.09992(14) 1.01472(16) 0.35248(8) 0.0342(3) Uani 1.000000 .
C27 C 1.24568(15) 1.08615(18) 0.38425(10) 0.0455(4) Uani 1.000000 .
C28 C 1.27971(15) 1.17633(16) 0.45516(9) 0.0441(4) Uani 1.000000 .
C29 C 1.16710(15) 1.19614(15) 0.49419(9) 0.0374(3) Uani 1.000000 .
C30 C 1.02043(14) 1.12553(14) 0.46286(7) 0.0284(3) Uani 1.000000 .
C31 C 0.82800(11) 1.08534(12) 0.20074(6) 0.0201(2) Uani 1.000000 .
C32 C 0.83573(12) 0.96235(14) 0.15672(6) 0.0243(3) Uani 1.000000 .
C33 C 0.84582(13) 0.95258(17) 0.08082(7) 0.0305(3) Uani 1.000000 .
C34 C 0.85001(13) 1.06360(16) 0.04958(7) 0.0318(3) Uani 1.000000 .
C35 C 0.84398(13) 1.18628(16) 0.09478(7) 0.0294(3) Uani 1.000000 .
C36 C 0.83331(12) 1.19795(15) 0.17085(7) 0.0252(3) Uani 1.000000 .
C37 C 0.45609(13) 0.82300(14) 0.35558(7) 0.0312(3) Uani 1.000000 .
C38 C 0.61927(12) 0.70735(14) 0.26260(6) 0.0263(3) Uani 1.000000 .
H1 H 0.4666(15) 0.9517(16) 0.2687(9) 0.042(4) Uani 1.000000 .
H2 H 0.5854(16) 0.8734(18) 0.2018(7) 0.050(5) Uani 1.000000 .
H3 H 0.1340(18) 0.9283(19) 0.1804(10) 0.061(5) Uani 1.000000 .
H4 H 0.156(2) 1.175(2) 0.1820(11) 0.070(6) Uani 1.000000 .
H5 H 0.3639(18) 1.315(2) 0.1307(12) 0.072(6) Uani 1.000000 .
H6 H 0.5514(18) 1.2153(19) 0.0813(12) 0.070(6) Uani 1.000000 .
H7 H 0.5258(19) 0.970(2) 0.0792(10) 0.059(5) Uani 1.000000 .
H8 H 0.4756(18) 0.6450(19) 0.0108(9) 0.059(5) Uani 1.000000 .
H9 H 0.342(2) 0.530(2) -0.1231(9) 0.077(6) Uani 1.000000 .
H10 H 0.092(2) 0.364(2) -0.1457(8) 0.069(6) Uani 1.000000 .
H11 H -0.0294(19) 0.300(2) -0.0381(10) 0.080(7) Uani 1.000000 .
H12 H 0.1056(17) 0.4078(19) 0.0930(9) 0.058(5) Uani 1.000000 .
H13 H -0.0126(19) 0.684(2) 0.2854(11) 0.064(5) Uani 1.000000 .
H14 H -0.1004(19) 0.540(2) 0.3766(10) 0.066(6) Uani 1.000000 .
H15 H 0.016(2) 0.370(2) 0.4001(11) 0.071(6) Uani 1.000000 .
H16 H 0.2208(19) 0.3385(19) 0.3294(10) 0.059(5) Uani 1.000000 .
H17 H 0.3003(17) 0.4763(19) 0.2357(9) 0.052(5) Uani 1.000000 .
H18 H 0.7607(17) 1.3173(17) 0.5066(8) 0.043(4) Uani 1.000000 .
H19 H 0.676(2) 1.523(2) 0.5157(9) 0.067(6) Uani 1.000000 .
H20 H 0.5445(19) 1.555(2) 0.4027(10) 0.064(5) Uani 1.000000 .
H21 H 0.4942(18) 1.3782(17) 0.2805(9) 0.052(5) Uani 1.000000 .
H22 H 0.5736(18) 1.1746(17) 0.2710(8) 0.050(5) Uani 1.000000 .
H23 H 1.0701(19) 0.940(2) 0.2972(10) 0.063(5) Uani 1.000000 .
H24 H 1.3315(19) 1.070(2) 0.3525(14) 0.092(8) Uani 1.000000 .
H25 H 1.3966(17) 1.230(2) 0.4810(12) 0.076(6) Uani 1.000000 .
H26 H 1.1930(18) 1.2666(19) 0.5507(10) 0.061(5) Uani 1.000000 .
H27 H 0.9330(17) 1.1423(18) 0.4933(8) 0.048(5) Uani 1.000000 .
H28 H 0.8319(17) 0.8721(18) 0.1807(10) 0.051(5) Uani 1.000000 .
H29 H 0.849(2) 0.854(2) 0.0458(9) 0.064(5) Uani 1.000000 .
H30 H 0.8556(18) 1.055(2) -0.0099(8) 0.059(5) Uani 1.000000 .
H31 H 0.8458(19) 1.272(2) 0.0703(10) 0.061(5) Uani 1.000000 .
H32 H 0.8276(17) 1.2950(18) 0.2060(9) 0.047(4) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.1014(6) . ?
Fe1 P2 2.1190(6) . ?
Fe1 C37 1.7895(13) . ?
Fe1 C38 1.7802(14) . ?
Fe1 H1 1.520(13) . ?
Fe1 H2 1.487(12) . ?
P1 O1 1.6029(8) . ?
P1 O2 1.6153(9) . ?
P1 O3 1.6248(8) . ?
P2 O4 1.6067(9) . ?
P2 O5 1.5989(8) . ?
P2 O6 1.6064(8) . ?
O1 C1 1.3834(14) . ?
O2 C7 1.3934(13) . ?
O3 C13 1.3875(13) . ?
O4 C19 1.3807(15) . ?
O5 C25 1.3950(13) . ?
O6 C31 1.3773(13) . ?
O7 C37 1.1403(15) . ?
O8 C38 1.1435(16) . ?
C1 C2 1.3858(17) . ?
C1 C6 1.3855(16) . ?
C2 C3 1.392(2) . ?
C2 H3 1.085(17) . ?
C3 C4 1.391(2) . ?
C3 H4 1.104(18) . ?
C4 C5 1.394(2) . ?
C4 H5 1.089(18) . ?
C5 C6 1.3910(19) . ?
C5 H6 1.112(16) . ?
C6 H7 1.091(17) . ?
C7 C8 1.3910(17) . ?
C7 C12 1.3816(17) . ?
C8 C9 1.3914(18) . ?
C8 H8 1.111(15) . ?
C9 C10 1.394(2) . ?
C9 H9 1.091(18) . ?
C10 C11 1.388(2) . ?
C10 H10 1.085(14) . ?
C11 C12 1.3925(18) . ?
C11 H11 1.095(17) . ?
C12 H12 1.070(16) . ?
C13 C14 1.3893(17) . ?
C13 C18 1.3900(17) . ?
C14 C15 1.3902(19) . ?
C14 H13 1.077(18) . ?
C15 C16 1.391(2) . ?
C15 H14 1.082(17) . ?
C16 C17 1.387(2) . ?
C16 H15 1.104(17) . ?
C17 C18 1.3972(18) . ?
C17 H16 1.097(16) . ?
C18 H17 1.087(15) . ?
C19 C20 1.3898(17) . ?
C19 C24 1.3897(16) . ?
C20 C21 1.390(2) . ?
C20 H18 1.095(14) . ?
C21 C22 1.3909(19) . ?
C21 H19 1.082(17) . ?
C22 C23 1.390(2) . ?
C22 H20 1.087(18) . ?
C23 C24 1.3940(19) . ?
C23 H21 1.089(14) . ?
C24 H22 1.096(15) . ?
C25 C26 1.3818(18) . ?
C25 C30 1.3845(18) . ?
C26 C27 1.3885(19) . ?
C26 H23 1.097(18) . ?
C27 C28 1.386(2) . ?
C27 H24 1.08(2) . ?
C28 C29 1.391(2) . ?
C28 H25 1.111(16) . ?
C29 C30 1.3927(18) . ?
C29 H26 1.100(17) . ?
C30 H27 1.085(16) . ?
C31 C32 1.3925(18) . ?
C31 C36 1.3882(17) . ?
C32 C33 1.3908(17) . ?
C32 H28 1.113(16) . ?
C33 C34 1.390(2) . ?
C33 H29 1.100(18) . ?
C34 C35 1.392(2) . ?
C34 H30 1.086(15) . ?
C35 C36 1.3929(17) . ?
C35 H31 1.077(16) . ?
C36 H32 1.100(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe1 P1 154.360(14) . . ?
C37 Fe1 P1 103.49(4) . . ?
C37 Fe1 P2 95.98(4) . . ?
C38 Fe1 P1 97.49(4) . . ?
C38 Fe1 P2 95.05(4) . . ?
C38 Fe1 C37 100.74(6) . . ?
H1 Fe1 P1 81.4(6) . . ?
H1 Fe1 P2 83.2(6) . . ?
H1 Fe1 C37 86.9(6) . . ?
H1 Fe1 C38 172.3(6) . . ?
H2 Fe1 P1 76.6(6) . . ?
H2 Fe1 P2 81.0(6) . . ?
H2 Fe1 C37 168.3(7) . . ?
H2 Fe1 C38 90.8(7) . . ?
H2 Fe1 H1 81.5(9) . . ?
O1 P1 Fe1 120.13(3) . . ?
O2 P1 Fe1 113.88(3) . . ?
O2 P1 O1 98.14(4) . . ?
O3 P1 Fe1 121.61(3) . . ?
O3 P1 O1 95.80(4) . . ?
O3 P1 O2 103.26(4) . . ?
O4 P2 Fe1 120.23(3) . . ?
O5 P2 Fe1 111.55(3) . . ?
O5 P2 O4 99.03(4) . . ?
O6 P2 Fe1 123.05(3) . . ?
O6 P2 O4 96.63(4) . . ?
O6 P2 O5 102.44(4) . . ?
C1 O1 P1 126.74(6) . . ?
C7 O2 P1 123.54(7) . . ?
C13 O3 P1 124.40(6) . . ?
C19 O4 P2 127.95(7) . . ?
C25 O5 P2 124.93(7) . . ?
C31 O6 P2 130.38(7) . . ?
C2 C1 O1 119.56(10) . . ?
C6 C1 O1 118.71(11) . . ?
C6 C1 C2 121.50(12) . . ?
C3 C2 C1 119.26(13) . . ?
H3 C2 C1 119.3(10) . . ?
H3 C2 C3 121.4(10) . . ?
C4 C3 C2 120.14(14) . . ?
H4 C3 C2 120.2(11) . . ?
H4 C3 C4 119.6(11) . . ?
C5 C4 C3 119.72(14) . . ?
H5 C4 C3 120.5(11) . . ?
H5 C4 C5 119.7(11) . . ?
C6 C5 C4 120.53(13) . . ?
H6 C5 C4 119.7(10) . . ?
H6 C5 C6 119.8(10) . . ?
C5 C6 C1 118.84(13) . . ?
H7 C6 C1 121.0(9) . . ?
H7 C6 C5 120.1(9) . . ?
C8 C7 O2 117.83(10) . . ?
C12 C7 O2 120.41(10) . . ?
C12 C7 C8 121.71(11) . . ?
C9 C8 C7 118.70(12) . . ?
H8 C8 C7 118.6(8) . . ?
H8 C8 C9 122.7(8) . . ?
C10 C9 C8 120.53(13) . . ?
H9 C9 C8 120.5(10) . . ?
H9 C9 C10 119.0(10) . . ?
C11 C10 C9 119.52(12) . . ?
H10 C10 C9 119.1(11) . . ?
H10 C10 C11 121.4(11) . . ?
C12 C11 C10 120.67(13) . . ?
H11 C11 C10 119.2(9) . . ?
H11 C11 C12 120.1(9) . . ?
C11 C12 C7 118.86(13) . . ?
H12 C12 C7 119.8(9) . . ?
H12 C12 C11 121.3(9) . . ?
C14 C13 O3 116.51(11) . . ?
C18 C13 O3 122.74(10) . . ?
C18 C13 C14 120.70(11) . . ?
C15 C14 C13 119.47(14) . . ?
H13 C14 C13 118.3(10) . . ?
H13 C14 C15 122.3(10) . . ?
C16 C15 C14 120.68(14) . . ?
H14 C15 C14 120.4(10) . . ?
H14 C15 C16 118.9(10) . . ?
C17 C16 C15 119.28(13) . . ?
H15 C16 C15 119.5(10) . . ?
H15 C16 C17 121.2(10) . . ?
C18 C17 C16 120.80(14) . . ?
H16 C17 C16 120.2(9) . . ?
H16 C17 C18 119.0(9) . . ?
C17 C18 C13 119.08(12) . . ?
H17 C18 C13 119.5(9) . . ?
H17 C18 C17 121.4(9) . . ?
C20 C19 O4 115.02(10) . . ?
C24 C19 O4 123.92(11) . . ?
C24 C19 C20 121.07(12) . . ?
C21 C20 C19 119.39(12) . . ?
H18 C20 C19 118.2(8) . . ?
H18 C20 C21 122.4(8) . . ?
C22 C21 C20 120.40(13) . . ?
H19 C21 C20 118.5(10) . . ?
H19 C21 C22 121.1(10) . . ?
C23 C22 C21 119.48(14) . . ?
H20 C22 C21 119.3(10) . . ?
H20 C22 C23 121.2(10) . . ?
C24 C23 C22 120.86(13) . . ?
H21 C23 C22 120.0(9) . . ?
H21 C23 C24 119.1(9) . . ?
C23 C24 C19 118.80(12) . . ?
H22 C24 C19 122.8(9) . . ?
H22 C24 C23 118.3(9) . . ?
C26 C25 O5 117.62(11) . . ?
C30 C25 O5 120.43(11) . . ?
C30 C25 C26 121.72(11) . . ?
C27 C26 C25 119.18(14) . . ?
H23 C26 C25 119.1(9) . . ?
H23 C26 C27 121.7(9) . . ?
C28 C27 C26 120.28(15) . . ?
H24 C27 C26 118.7(12) . . ?
H24 C27 C28 121.1(12) . . ?
C29 C28 C27 119.73(13) . . ?
H25 C28 C27 119.8(11) . . ?
H25 C28 C29 120.4(11) . . ?
C30 C29 C28 120.57(14) . . ?
H26 C29 C28 120.3(9) . . ?
H26 C29 C30 119.2(9) . . ?
C29 C30 C25 118.52(14) . . ?
H27 C30 C25 121.2(8) . . ?
H27 C30 C29 120.3(8) . . ?
C32 C31 O6 122.41(11) . . ?
C36 C31 O6 116.05(11) . . ?
C36 C31 C32 121.49(11) . . ?
C33 C32 C31 118.60(13) . . ?
H28 C32 C31 121.6(9) . . ?
H28 C32 C33 119.8(9) . . ?
C34 C33 C32 120.86(14) . . ?
H29 C33 C32 118.5(9) . . ?
H29 C33 C34 120.6(9) . . ?
C35 C34 C33 119.64(12) . . ?
H30 C34 C33 120.7(10) . . ?
H30 C34 C35 119.7(10) . . ?
C36 C35 C34 120.37(13) . . ?
H31 C35 C34 119.5(10) . . ?
H31 C35 C36 120.1(10) . . ?
C35 C36 C31 119.03(14) . . ?
H32 C36 C31 121.1(8) . . ?
H32 C36 C35 119.8(8) . . ?
O7 C37 Fe1 177.57(14) . . ?
O8 C38 Fe1 177.19(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_QOSZON_anisotropic_cc-pVTZ 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.919 Why?
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
V.Arion, J.-J.Brunet, D.Neibecker CCDC 165557: Experimental Crystal 
Structure Determination, 2001, DOI: 10.5517/cc5k8kj
;
_vrf_PLAT211_QOSZON_anisotropic_cc-pVTZ 
;
PROBLEM: ADP of Atom H1/H2        is N.P.D. or (nearly) 2D .     Please Check
RESPONSE: One of the goals of the study was to present the results of
full anisotropic Hirshfeld Atom Refinement of the structure. Therefore,
N.P.D. ADPs of hydrogen atoms are also presented.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_QOSZON_SHADE_cc-pVTZ
_database_code_depnum_ccdc_archive 'CCDC 2068738'
loop_
_audit_author_name
_audit_author_address
'Magdalena Woinska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2021-02-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
Dicarbonyl-cis-dihydrido-trans-bis(triphenylphosphite)iron(II)
;
_chemical_formula_moiety         'C38 H32 Fe O8 P2'
_chemical_formula_sum            'C38 H32 Fe O8 P2'
_chemical_formula_weight         734.47
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Fe 0.35822 0.84933 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.6397(12)
_cell_length_b                   10.4410(13)
_cell_length_c                   18.381(2)
_cell_angle_alpha                102.148(15)
_cell_angle_beta                 94.667(15)
_cell_angle_gamma                107.402(14)
_cell_volume                     1705.0(4)
_cell_formula_units_Z            2
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4305
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             761.4906
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
The crystal was pasted on a glass fiber, by using an oil-coated
shock-cooled crystal.
;
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16806
_diffrn_reflns_theta_full        26.0871
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.11
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean (1.60
_diffrn_measured_fraction_theta_full 0.9192
_diffrn_measured_fraction_theta_max 0.9192
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation en phi'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5084
_reflns_number_total             6202
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE IPDS software'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_refine_diff_density_max         0.2355
_refine_diff_density_min         -0.2435
_refine_diff_density_rms         0.0516
_refine_ls_d_res_high            0.8081
_refine_ls_d_res_low             9.6548
_refine_ls_goodness_of_fit_ref   1.2298
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     538
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0200
_refine_ls_restrained_S_all      1.2298
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0330
_refine_ls_wR_factor_ref         0.0341
_refine_special_details          
;
Hirshfeld Atom Refinement (HAR):
  .  Aspherical atomic scattering factors obtained from 
     Hirshfeld partitioning of molecular electron density
     derived from molecular wavefunction. Crystal field
     effect is modelled in the course of wavefunction
     calculations by embedding the system in a cluster of
	 Hirshfeld partition derived atomic multipoles for
	 molecules within certain radius from the system or
	 performing wave function calculations for a cluster of
	 molecules surrounding the system. Software used for
	 quantum mechanical calculations: Gaussian16. Software
	 used to partition electron density: HORTON. DiSCaMB
	 library used to obtain aspherical atomic scattering
	 factors.
  .  Level of theory: DFT(B3LYP)/cc-pVTZ 
  .  Cluster of multipoles: radius=8 angstrom
  .  H thermal motions estimated by SHADE2.
  .  Aspherical atomic scattering factors obtained with the
     DiSCaMB library were applied in a least squares refinement
	 based on Fsqd as implemented in olex2.refine (this is called
	 a DiSCaMB-HAR cycle). The resulting geometry was used to obtain
	 updated aspherical atomic scattering factors to perform a new
	 least squares refinement. DiSCaMB-HAR cycles were repeated until
	 the desired similarity between the structures obtained in two
	 following cycles was achieved (maximum ratio of parameter shift
	 to standard uncertainty < 1).
1. Others
 Fixed U11: H1(0.03337) H2(0.037546) H3(0.032208) H4(0.034717) H5(0.053114)
 H6(0.050466) H7(0.03794) H8(0.044739) H9(0.069269) H10(0.073753) H11(0.053121)
 H12(0.043993) H13(0.035034) H14(0.046142) H15(0.066651) H16(0.05303)
 H17(0.035388) H18(0.059098) H19(0.066487) H20(0.055018) H21(0.047273)
 H22(0.042727) H23(0.035585) H24(0.03165) H25(0.045576) H26(0.063615)
 H27(0.046501) H28(0.041466) H29(0.05094) H30(0.067751) H31(0.064636)
 H32(0.049825)
 Fixed U12: H1(0.005433) H2(-0.004017) H3(-0.003253) H4(0.008884) H5(0.007107)
 H6(-0.006472) H7(0.000207) H8(-0.011418) H9(-0.011554) H10(-0.009014) H11(-
 0.012451) H12(-0.009007) H13(-0.001811) H14(-0.01785) H15(-0.021305) H16(-
 0.003639) H17(-0.001661) H18(-0.001398) H19(0.000863) H20(0.012076)
 H21(0.008289) H22(0.003188) H23(-0.003974) H24(-0.006673) H25(-0.012618) H26(-
 0.011165) H27(-0.008513) H28(0.001488) H29(-0.001668) H30(-0.011014) H31(-
 0.006305) H32(-0.000075)
 Fixed U13: H1(-0.000255) H2(0.003567) H3(0.000826) H4(-0.001384) H5(-0.00938)
 H6(-0.000885) H7(0.004731) H8(-0.001028) H9(0.00157) H10(-0.015682) H11(-
 0.016661) H12(-0.005572) H13(0.004538) H14(0.015525) H15(0.002888) H16(-
 0.008366) H17(0.000736) H18(-0.004129) H19(0.006465) H20(0.00285) H21(-
 0.006975) H22(-0.001023) H23(-0.005469) H24(-0.007653) H25(-0.027522) H26(-
 0.019523) H27(-0.005046) H28(0.002644) H29(0.013789) H30(0.012998)
 H31(0.002808) H32(0.003574)
 Fixed U22: H1(0.030744) H2(0.035577) H3(0.034857) H4(0.040443) H5(0.027481)
 H6(0.032629) H7(0.036388) H8(0.044616) H9(0.061626) H10(0.063687) H11(0.04701)
 H12(0.039875) H13(0.043342) H14(0.059905) H15(0.048306) H16(0.034288)
 H17(0.036108) H18(0.050637) H19(0.054402) H20(0.041531) H21(0.038197)
 H22(0.034463) H23(0.046317) H24(0.058116) H25(0.060728) H26(0.058996)
 H27(0.052689) H28(0.03108) H29(0.045218) H30(0.054639) H31(0.035488)
 H32(0.029712)
 Fixed U23: H1(0.001433) H2(0.006689) H3(0.001881) H4(-0.00342) H5(0.005407)
 H6(0.01076) H7(0.002767) H8(-0.004919) H9(-0.004187) H10(-0.012926) H11(-
 0.010271) H12(0.000679) H13(0.005075) H14(0.009212) H15(0.022708)
 H16(0.014413) H17(0.006097) H18(-0.005382) H19(-0.023312) H20(-0.017447) H21(-
 0.003019) H22(-0.005517) H23(-0.0101) H24(-0.008908) H25(-0.009535) H26(-
 0.009845) H27(-0.003451) H28(0.002558) H29(-0.007007) H30(0.007152)
 H31(0.013209) H32(-0.000541)
 Fixed U33: H1(0.0378) H2(0.02677) H3(0.05395) H4(0.06856) H5(0.06591)
 H6(0.04761) H7(0.03783) H8(0.03357) H9(0.02875) H10(0.03377) H11(0.05134)
 H12(0.03971) H13(0.05729) H14(0.06414) H15(0.06127) H16(0.06082) H17(0.04554)
 H18(0.03008) H19(0.04359) H20(0.06444) H21(0.04653) H22(0.02899) H23(0.04771)
 H24(0.07232) H25(0.07146) H26(0.04282) H27(0.03599) H28(0.03841) H29(0.03873)
 H30(0.03034) H31(0.04144) H32(0.03769)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Fe1 Fe 0.531706(17) 0.83647(2) 0.270687(9) 0.01823(5) Uani 1.000000 .
P1 P 0.35092(3) 0.72597(3) 0.185433(16) 0.01813(7) Uani 1.000000 .
P2 P 0.72506(3) 1.00384(3) 0.322146(16) 0.01804(7) Uani 1.000000 .
O1 O 0.30691(8) 0.79744(9) 0.12206(4) 0.0243(2) Uani 1.000000 .
O2 O 0.37105(8) 0.59217(9) 0.13034(4) 0.02267(19) Uani 1.000000 .
O3 O 0.18570(8) 0.66714(9) 0.20477(4) 0.02333(19) Uani 1.000000 .
O4 O 0.71940(8) 1.12339(9) 0.39185(4) 0.02446(19) Uani 1.000000 .
O5 O 0.84517(8) 0.95261(9) 0.36178(4) 0.02359(19) Uani 1.000000 .
O6 O 0.82083(8) 1.10490(9) 0.27662(4) 0.0248(2) Uani 1.000000 .
O7 O 0.40860(11) 0.81943(13) 0.41024(5) 0.0549(3) Uani 1.000000 .
O8 O 0.67914(10) 0.62708(12) 0.25557(6) 0.0420(3) Uani 1.000000 .
C1 C 0.32791(11) 0.93706(13) 0.13023(6) 0.0193(3) Uani 1.000000 .
C2 C 0.22463(13) 0.99279(15) 0.15923(6) 0.0267(3) Uani 1.000000 .
C3 C 0.23802(15) 1.12925(16) 0.15996(7) 0.0346(3) Uani 1.000000 .
C4 C 0.35460(15) 1.20896(16) 0.13209(8) 0.0356(3) Uani 1.000000 .
C5 C 0.45824(14) 1.15165(15) 0.10383(8) 0.0324(3) Uani 1.000000 .
C6 C 0.44552(13) 1.01512(14) 0.10265(7) 0.0255(3) Uani 1.000000 .
C7 C 0.29357(12) 0.53194(13) 0.05778(6) 0.0215(3) Uani 1.000000 .
C8 C 0.36308(14) 0.56771(15) -0.00204(7) 0.0301(3) Uani 1.000000 .
C9 C 0.28949(16) 0.50523(16) -0.07509(7) 0.0367(3) Uani 1.000000 .
C10 C 0.14826(15) 0.40980(15) -0.08811(7) 0.0352(3) Uani 1.000000 .
C11 C 0.08155(14) 0.37547(16) -0.02749(7) 0.0351(3) Uani 1.000000 .
C12 C 0.15455(13) 0.43580(15) 0.04586(7) 0.0288(3) Uani 1.000000 .
C13 C 0.14875(11) 0.58907(13) 0.25706(6) 0.0210(3) Uani 1.000000 .
C14 C 0.03571(13) 0.60746(16) 0.29578(7) 0.0295(3) Uani 1.000000 .
C15 C -0.01077(14) 0.52850(17) 0.34676(8) 0.0368(4) Uani 1.000000 .
C16 C 0.05549(14) 0.43223(16) 0.35975(7) 0.0344(3) Uani 1.000000 .
C17 C 0.16828(14) 0.41505(15) 0.32054(7) 0.0322(3) Uani 1.000000 .
C18 C 0.21562(13) 0.49265(14) 0.26876(7) 0.0268(3) Uani 1.000000 .
C19 C 0.67153(12) 1.23486(13) 0.38971(6) 0.0211(3) Uani 1.000000 .
C20 C 0.70024(13) 1.33297(14) 0.45792(7) 0.0259(3) Uani 1.000000 .
C21 C 0.65347(14) 1.44761(15) 0.46200(7) 0.0320(3) Uani 1.000000 .
C22 C 0.57923(14) 1.46443(16) 0.39846(8) 0.0333(3) Uani 1.000000 .
C23 C 0.55275(13) 1.36630(15) 0.33067(7) 0.0295(3) Uani 1.000000 .
C24 C 0.59882(12) 1.25066(14) 0.32554(7) 0.0256(3) Uani 1.000000 .
C25 C 0.98961(12) 1.03518(13) 0.39221(7) 0.0228(3) Uani 1.000000 .
C26 C 1.10012(13) 1.01506(16) 0.35262(8) 0.0342(3) Uani 1.000000 .
C27 C 1.24539(15) 1.08605(18) 0.38441(10) 0.0454(4) Uani 1.000000 .
C28 C 1.27977(14) 1.17618(17) 0.45509(9) 0.0437(4) Uani 1.000000 .
C29 C 1.16702(15) 1.19605(15) 0.49417(8) 0.0370(4) Uani 1.000000 .
C30 C 1.02059(13) 1.12564(14) 0.46280(7) 0.0284(3) Uani 1.000000 .
C31 C 0.82794(11) 1.08520(13) 0.20074(6) 0.0201(3) Uani 1.000000 .
C32 C 0.83584(12) 0.96257(14) 0.15669(7) 0.0240(3) Uani 1.000000 .
C33 C 0.84598(13) 0.95281(16) 0.08094(7) 0.0303(3) Uani 1.000000 .
C34 C 0.85008(13) 1.06361(16) 0.04957(7) 0.0316(3) Uani 1.000000 .
C35 C 0.84392(13) 1.18613(16) 0.09487(7) 0.0296(3) Uani 1.000000 .
C36 C 0.83345(12) 1.19767(15) 0.17072(7) 0.0248(3) Uani 1.000000 .
C37 C 0.45607(13) 0.82293(15) 0.35554(7) 0.0310(3) Uani 1.000000 .
C38 C 0.61915(13) 0.70735(15) 0.26261(7) 0.0262(3) Uani 1.000000 .
H1 H 0.4659(14) 0.9511(16) 0.2682(8) 0.033971 Uani 1.000000 .
H2 H 0.5852(14) 0.8717(16) 0.2016(7) 0.033297 Uani 1.000000 .
H3 H 0.1358(15) 0.9311(16) 0.1793(8) 0.040338 Uani 1.000000 .
H4 H 0.1578(16) 1.1739(18) 0.1833(9) 0.047907 Uani 1.000000 .
H5 H 0.3635(16) 1.3132(18) 0.1284(9) 0.048835 Uani 1.000000 .
H6 H 0.5497(16) 1.2144(17) 0.0810(8) 0.043568 Uani 1.000000 .
H7 H 0.5240(15) 0.9692(17) 0.0788(8) 0.037386 Uani 1.000000 .
H8 H 0.4757(15) 0.6452(17) 0.0102(8) 0.040975 Uani 1.000000 .
H9 H 0.3418(17) 0.5319(19) -0.1230(8) 0.053215 Uani 1.000000 .
H10 H 0.0906(16) 0.3647(19) -0.1451(8) 0.057070 Uani 1.000000 .
H11 H -0.0301(16) 0.2982(18) -0.0381(9) 0.050490 Uani 1.000000 .
H12 H 0.1100(15) 0.4118(16) 0.0929(8) 0.041193 Uani 1.000000 .
H13 H -0.0122(15) 0.6837(18) 0.2849(9) 0.045222 Uani 1.000000 .
H14 H -0.1005(17) 0.5422(19) 0.3778(9) 0.056729 Uani 1.000000 .
H15 H 0.0179(17) 0.3706(19) 0.4014(10) 0.058742 Uani 1.000000 .
H16 H 0.2192(16) 0.3393(18) 0.3277(9) 0.049379 Uani 1.000000 .
H17 H 0.2998(15) 0.4761(17) 0.2367(8) 0.039012 Uani 1.000000 .
H18 H 0.7581(16) 1.3149(18) 0.5060(8) 0.046605 Uani 1.000000 .
H19 H 0.6773(17) 1.5247(19) 0.5146(9) 0.054826 Uani 1.000000 .
H20 H 0.5439(17) 1.5541(19) 0.4021(9) 0.053663 Uani 1.000000 .
H21 H 0.4961(16) 1.3783(17) 0.2809(8) 0.044000 Uani 1.000000 .
H22 H 0.5743(15) 1.1756(16) 0.2713(8) 0.035393 Uani 1.000000 .
H23 H 1.0700(15) 0.9398(18) 0.2990(9) 0.043204 Uani 1.000000 .
H24 H 1.3300(16) 1.0693(18) 0.3535(10) 0.054029 Uani 1.000000 .
H25 H 1.3983(16) 1.2287(19) 0.4815(10) 0.059255 Uani 1.000000 .
H26 H 1.1929(16) 1.2670(19) 0.5503(9) 0.055144 Uani 1.000000 .
H27 H 0.9327(16) 1.1441(18) 0.4923(8) 0.045060 Uani 1.000000 .
H28 H 0.8335(15) 0.8761(17) 0.1806(8) 0.036985 Uani 1.000000 .
H29 H 0.8511(16) 0.8557(19) 0.0460(9) 0.044963 Uani 1.000000 .
H30 H 0.8551(17) 1.0550(18) -0.0104(8) 0.050910 Uani 1.000000 .
H31 H 0.8442(16) 1.2692(18) 0.0699(8) 0.047188 Uani 1.000000 .
H32 H 0.8273(15) 1.2921(17) 0.2046(8) 0.039076 Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.1014(6) . ?
Fe1 P2 2.1193(6) . ?
Fe1 C37 1.7890(13) . ?
Fe1 C38 1.7793(15) . ?
Fe1 H1 1.520(14) . ?
Fe1 H2 1.485(12) . ?
P1 O1 1.6026(8) . ?
P1 O2 1.6167(10) . ?
P1 O3 1.6244(8) . ?
P2 O4 1.6067(9) . ?
P2 O5 1.5983(8) . ?
P2 O6 1.6064(9) . ?
O1 C1 1.3839(15) . ?
O2 C7 1.3914(14) . ?
O3 C13 1.3882(14) . ?
O4 C19 1.3809(15) . ?
O5 C25 1.3954(13) . ?
O6 C31 1.3769(13) . ?
O7 C37 1.1410(15) . ?
O8 C38 1.1446(16) . ?
C1 C2 1.3844(17) . ?
C1 C6 1.3860(16) . ?
C2 C3 1.389(2) . ?
C2 H3 1.052(14) . ?
C3 C4 1.390(2) . ?
C3 H4 1.089(16) . ?
C4 C5 1.392(2) . ?
C4 H5 1.083(16) . ?
C5 C6 1.3892(19) . ?
C5 H6 1.101(14) . ?
C6 H7 1.085(15) . ?
C7 C8 1.3929(17) . ?
C7 C12 1.3809(17) . ?
C8 C9 1.3898(18) . ?
C8 H8 1.115(14) . ?
C9 C10 1.392(2) . ?
C9 H9 1.094(15) . ?
C10 C11 1.389(2) . ?
C10 H10 1.082(14) . ?
C11 C12 1.3901(18) . ?
C11 H11 1.108(15) . ?
C12 H12 1.041(14) . ?
C13 C14 1.3873(17) . ?
C13 C18 1.3900(18) . ?
C14 C15 1.3896(19) . ?
C14 H13 1.077(16) . ?
C15 C16 1.391(2) . ?
C15 H14 1.102(16) . ?
C16 C17 1.387(2) . ?
C16 H15 1.116(15) . ?
C17 C18 1.3945(18) . ?
C17 H16 1.072(17) . ?
C18 H17 1.074(15) . ?
C19 C20 1.3898(17) . ?
C19 C24 1.3878(16) . ?
C20 C21 1.390(2) . ?
C20 H18 1.086(15) . ?
C21 C22 1.3902(19) . ?
C21 H19 1.078(16) . ?
C22 C23 1.386(2) . ?
C22 H20 1.079(18) . ?
C23 C24 1.394(2) . ?
C23 H21 1.077(14) . ?
C24 H22 1.089(15) . ?
C25 C26 1.3800(18) . ?
C25 C30 1.3846(18) . ?
C26 C27 1.3840(19) . ?
C26 H23 1.079(16) . ?
C27 C28 1.383(2) . ?
C27 H24 1.067(16) . ?
C28 C29 1.393(2) . ?
C28 H25 1.125(14) . ?
C29 C30 1.3907(17) . ?
C29 H26 1.097(16) . ?
C30 H27 1.084(16) . ?
C31 C32 1.3903(19) . ?
C31 C36 1.3879(17) . ?
C32 C33 1.3881(17) . ?
C32 H28 1.079(15) . ?
C33 C34 1.389(2) . ?
C33 H29 1.098(18) . ?
C34 C35 1.392(2) . ?
C34 H30 1.093(14) . ?
C35 C36 1.3885(17) . ?
C35 H31 1.062(16) . ?
C36 H32 1.070(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe1 P1 154.357(14) . . ?
C37 Fe1 P1 103.47(4) . . ?
C37 Fe1 P2 96.01(4) . . ?
C38 Fe1 P1 97.48(4) . . ?
C38 Fe1 P2 95.08(4) . . ?
C38 Fe1 C37 100.71(6) . . ?
H1 Fe1 P1 81.0(5) . . ?
H1 Fe1 P2 83.5(5) . . ?
H1 Fe1 C37 87.1(5) . . ?
H1 Fe1 C38 172.2(5) . . ?
H2 Fe1 P1 76.4(5) . . ?
H2 Fe1 P2 81.3(5) . . ?
H2 Fe1 C37 168.9(6) . . ?
H2 Fe1 C38 90.3(6) . . ?
H2 Fe1 H1 81.9(8) . . ?
O1 P1 Fe1 120.13(3) . . ?
O2 P1 Fe1 113.85(3) . . ?
O2 P1 O1 98.11(4) . . ?
O3 P1 Fe1 121.60(3) . . ?
O3 P1 O1 95.83(4) . . ?
O3 P1 O2 103.29(4) . . ?
O4 P2 Fe1 120.23(3) . . ?
O5 P2 Fe1 111.56(3) . . ?
O5 P2 O4 99.03(4) . . ?
O6 P2 Fe1 123.03(3) . . ?
O6 P2 O4 96.62(5) . . ?
O6 P2 O5 102.47(4) . . ?
C1 O1 P1 126.69(7) . . ?
C7 O2 P1 123.52(8) . . ?
C13 O3 P1 124.46(7) . . ?
C19 O4 P2 127.91(7) . . ?
C25 O5 P2 124.97(8) . . ?
C31 O6 P2 130.33(8) . . ?
C2 C1 O1 119.62(10) . . ?
C6 C1 O1 118.74(11) . . ?
C6 C1 C2 121.37(12) . . ?
C3 C2 C1 119.39(12) . . ?
H3 C2 C1 119.9(8) . . ?
H3 C2 C3 120.7(8) . . ?
C4 C3 C2 120.12(13) . . ?
H4 C3 C2 119.6(9) . . ?
H4 C3 C4 120.2(9) . . ?
C5 C4 C3 119.72(14) . . ?
H5 C4 C3 121.6(8) . . ?
H5 C4 C5 118.6(9) . . ?
C6 C5 C4 120.58(12) . . ?
H6 C5 C4 119.7(9) . . ?
H6 C5 C6 119.7(9) . . ?
C5 C6 C1 118.82(12) . . ?
H7 C6 C1 120.5(8) . . ?
H7 C6 C5 120.6(8) . . ?
C8 C7 O2 117.86(10) . . ?
C12 C7 O2 120.62(11) . . ?
C12 C7 C8 121.47(11) . . ?
C9 C8 C7 118.77(12) . . ?
H8 C8 C7 119.0(7) . . ?
H8 C8 C9 122.2(7) . . ?
C10 C9 C8 120.53(13) . . ?
H9 C9 C8 120.1(8) . . ?
H9 C9 C10 119.4(8) . . ?
C11 C10 C9 119.58(12) . . ?
H10 C10 C9 119.8(9) . . ?
H10 C10 C11 120.6(8) . . ?
C12 C11 C10 120.53(12) . . ?
H11 C11 C10 119.4(8) . . ?
H11 C11 C12 120.1(8) . . ?
C11 C12 C7 119.10(12) . . ?
H12 C12 C7 117.6(7) . . ?
H12 C12 C11 123.3(8) . . ?
C14 C13 O3 116.51(11) . . ?
C18 C13 O3 122.75(10) . . ?
C18 C13 C14 120.68(11) . . ?
C15 C14 C13 119.47(13) . . ?
H13 C14 C13 117.8(8) . . ?
H13 C14 C15 122.7(8) . . ?
C16 C15 C14 120.76(13) . . ?
H14 C15 C14 120.1(9) . . ?
H14 C15 C16 119.1(9) . . ?
C17 C16 C15 119.05(12) . . ?
H15 C16 C15 119.9(9) . . ?
H15 C16 C17 121.1(9) . . ?
C18 C17 C16 120.98(13) . . ?
H16 C17 C16 121.0(8) . . ?
H16 C17 C18 118.0(8) . . ?
C17 C18 C13 119.06(12) . . ?
H17 C18 C13 120.1(8) . . ?
H17 C18 C17 120.8(8) . . ?
C20 C19 O4 114.95(10) . . ?
C24 C19 O4 124.02(11) . . ?
C24 C19 C20 121.02(12) . . ?
C21 C20 C19 119.35(11) . . ?
H18 C20 C19 117.5(9) . . ?
H18 C20 C21 123.2(9) . . ?
C22 C21 C20 120.41(13) . . ?
H19 C21 C20 119.4(10) . . ?
H19 C21 C22 120.1(10) . . ?
C23 C22 C21 119.52(14) . . ?
H20 C22 C21 119.8(9) . . ?
H20 C22 C23 120.6(9) . . ?
C24 C23 C22 120.85(12) . . ?
H21 C23 C22 120.4(9) . . ?
H21 C23 C24 118.8(9) . . ?
C23 C24 C19 118.85(12) . . ?
H22 C24 C19 122.9(8) . . ?
H22 C24 C23 118.3(8) . . ?
C26 C25 O5 117.82(11) . . ?
C30 C25 O5 120.42(11) . . ?
C30 C25 C26 121.54(11) . . ?
C27 C26 C25 119.29(14) . . ?
H23 C26 C25 118.5(7) . . ?
H23 C26 C27 122.1(7) . . ?
C28 C27 C26 120.49(15) . . ?
H24 C27 C26 118.7(9) . . ?
H24 C27 C28 120.8(8) . . ?
C29 C28 C27 119.56(12) . . ?
H25 C28 C27 119.7(10) . . ?
H25 C28 C29 120.7(10) . . ?
C30 C29 C28 120.54(14) . . ?
H26 C29 C28 120.2(8) . . ?
H26 C29 C30 119.2(8) . . ?
C29 C30 C25 118.58(13) . . ?
H27 C30 C25 120.8(8) . . ?
H27 C30 C29 120.5(8) . . ?
C32 C31 O6 122.59(11) . . ?
C36 C31 O6 116.10(12) . . ?
C36 C31 C32 121.24(11) . . ?
C33 C32 C31 118.73(13) . . ?
H28 C32 C31 120.9(8) . . ?
H28 C32 C33 120.3(8) . . ?
C34 C33 C32 120.95(14) . . ?
H29 C33 C32 118.8(8) . . ?
H29 C33 C34 120.3(8) . . ?
C35 C34 C33 119.42(12) . . ?
H30 C34 C33 121.0(10) . . ?
H30 C34 C35 119.6(10) . . ?
C36 C35 C34 120.42(13) . . ?
H31 C35 C34 118.7(9) . . ?
H31 C35 C36 120.8(9) . . ?
C35 C36 C31 119.22(14) . . ?
H32 C36 C31 121.3(8) . . ?
H32 C36 C35 119.5(8) . . ?
O7 C37 Fe1 177.46(14) . . ?
O8 C38 Fe1 177.12(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_QOSZON_SHADE_cc-pVTZ 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.919 Why?
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
V.Arion, J.-J.Brunet, D.Neibecker CCDC 165557: Experimental Crystal 
Structure Determination, 2001, DOI: 10.5517/cc5k8kj
;
# end Validation Reply Form
####################################################################### 
# 
# 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_QOSZON_IAM
_database_code_depnum_ccdc_archive 'CCDC 2068739'
loop_
_audit_author_name
_audit_author_address
'Magdalena Woinska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2021-02-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_name_systematic        
;
Dicarbonyl-cis-dihydrido-trans-bis(triphenylphosphite)iron(II)
;
_chemical_formula_moiety         'C38 H32 Fe O8 P2'
_chemical_formula_sum            'C38 H32 Fe O8 P2'
_chemical_formula_weight         734.465
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Fe 0.34630 0.84440 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
O 0.01060 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.6397(12)
_cell_length_b                   10.4410(13)
_cell_length_c                   18.381(2)
_cell_angle_alpha                102.148(15)
_cell_angle_beta                 94.667(15)
_cell_angle_gamma                107.402(14)
_cell_volume                     1705.0(4)
_cell_formula_units_Z            2
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             761.455
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
The crystal was pasted on a glass fiber, by using an oil-coated
shock-cooled crystal.
;
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.9358
_diffrn_reflns_Laue_measured_fraction_max 0.9192
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16806
_diffrn_reflns_point_group_measured_fraction_full 0.9358
_diffrn_reflns_point_group_measured_fraction_max 0.9192
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.11
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean (1.60
_diffrn_measured_fraction_theta_full 0.9358
_diffrn_measured_fraction_theta_max 0.9192
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation en phi'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5084
_reflns_number_total             6202
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE IPDS software'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_refine_diff_density_max         0.3390
_refine_diff_density_min         -0.3427
_refine_diff_density_rms         0.0596
_refine_ls_d_res_high            0.8081
_refine_ls_d_res_low             9.6548
_refine_ls_goodness_of_fit_ref   0.9963
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     570
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      0.9963
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0387P)²+0.3279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0692
_olex2_refinement_description    
;
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Fe1 Fe 0.53170(2) 0.83647(3) 0.270682(13) 0.01964(7) Uani 1.000000 .
P1 P 0.35104(4) 0.72598(5) 0.18546(2) 0.01934(10) Uani 1.000000 .
P2 P 0.72487(4) 1.00380(5) 0.32211(2) 0.01924(10) Uani 1.000000 .
O1 O 0.30700(13) 0.79719(12) 0.12198(6) 0.0248(3) Uani 1.000000 .
O2 O 0.37125(12) 0.59232(13) 0.13060(6) 0.0228(3) Uani 1.000000 .
O3 O 0.18561(12) 0.66734(13) 0.20458(7) 0.0241(3) Uani 1.000000 .
O4 O 0.71946(13) 1.12305(13) 0.39192(6) 0.0248(3) Uani 1.000000 .
O5 O 0.84476(12) 0.95200(13) 0.36170(7) 0.0238(3) Uani 1.000000 .
O6 O 0.82079(13) 1.10515(13) 0.27691(6) 0.0249(3) Uani 1.000000 .
O7 O 0.40856(18) 0.8193(2) 0.41021(8) 0.0551(5) Uani 1.000000 .
O8 O 0.67909(16) 0.62696(16) 0.25557(9) 0.0415(4) Uani 1.000000 .
C1 C 0.32788(18) 0.93779(18) 0.13019(9) 0.0206(3) Uani 1.000000 .
C2 C 0.2251(2) 0.9928(2) 0.15919(10) 0.0275(4) Uani 1.000000 .
C3 C 0.2388(2) 1.1292(2) 0.15975(11) 0.0358(5) Uani 1.000000 .
C4 C 0.3546(2) 1.2083(2) 0.13214(12) 0.0365(5) Uani 1.000000 .
C5 C 0.4575(2) 1.1512(2) 0.10383(12) 0.0330(5) Uani 1.000000 .
C6 C 0.44537(19) 1.0153(2) 0.10289(10) 0.0265(4) Uani 1.000000 .
C7 C 0.29318(18) 0.53138(18) 0.05714(9) 0.0220(4) Uani 1.000000 .
C8 C 0.3625(2) 0.5674(2) -0.00200(11) 0.0312(4) Uani 1.000000 .
C9 C 0.2889(3) 0.5051(2) -0.07498(11) 0.0379(5) Uani 1.000000 .
C10 C 0.1485(2) 0.4101(2) -0.08762(11) 0.0357(5) Uani 1.000000 .
C11 C 0.0824(2) 0.3760(2) -0.02777(12) 0.0356(5) Uani 1.000000 .
C12 C 0.1547(2) 0.4357(2) 0.04576(11) 0.0291(4) Uani 1.000000 .
C13 C 0.14860(17) 0.58849(18) 0.25724(9) 0.0220(4) Uani 1.000000 .
C14 C 0.0356(2) 0.6067(2) 0.29563(11) 0.0304(4) Uani 1.000000 .
C15 C -0.0105(2) 0.5279(2) 0.34649(12) 0.0376(5) Uani 1.000000 .
C16 C 0.0558(2) 0.4328(2) 0.35941(11) 0.0351(5) Uani 1.000000 .
C17 C 0.1680(2) 0.4155(2) 0.32060(11) 0.0326(4) Uani 1.000000 .
C18 C 0.2153(2) 0.4929(2) 0.26890(11) 0.0273(4) Uani 1.000000 .
C19 C 0.67115(17) 1.23529(18) 0.38982(9) 0.0220(4) Uani 1.000000 .
C20 C 0.6997(2) 1.3332(2) 0.45772(10) 0.0262(4) Uani 1.000000 .
C21 C 0.6532(2) 1.4470(2) 0.46163(11) 0.0329(4) Uani 1.000000 .
C22 C 0.5795(2) 1.4639(2) 0.39844(12) 0.0339(4) Uani 1.000000 .
C23 C 0.5529(2) 1.3657(2) 0.33079(11) 0.0305(4) Uani 1.000000 .
C24 C 0.59876(19) 1.2511(2) 0.32575(10) 0.0261(4) Uani 1.000000 .
C25 C 0.99054(18) 1.03591(19) 0.39250(10) 0.0238(4) Uani 1.000000 .
C26 C 1.0999(2) 1.0150(2) 0.35266(12) 0.0343(4) Uani 1.000000 .
C27 C 1.2455(2) 1.0867(3) 0.38462(15) 0.0461(6) Uani 1.000000 .
C28 C 1.2785(2) 1.1760(2) 0.45504(14) 0.0442(6) Uani 1.000000 .
C29 C 1.1674(2) 1.1958(2) 0.49387(13) 0.0380(5) Uani 1.000000 .
C30 C 1.0207(2) 1.1254(2) 0.46261(11) 0.0290(4) Uani 1.000000 .
C31 C 0.82816(17) 1.08485(19) 0.20015(9) 0.0207(4) Uani 1.000000 .
C32 C 0.83566(18) 0.9632(2) 0.15682(10) 0.0252(4) Uani 1.000000 .
C33 C 0.8457(2) 0.9531(2) 0.08084(11) 0.0306(4) Uani 1.000000 .
C34 C 0.8499(2) 1.0638(2) 0.05010(10) 0.0323(5) Uani 1.000000 .
C35 C 0.84410(19) 1.1854(2) 0.09467(11) 0.0300(4) Uani 1.000000 .
C36 C 0.83322(19) 1.1975(2) 0.17073(10) 0.0253(4) Uani 1.000000 .
C37 C 0.4560(2) 0.8231(2) 0.35549(11) 0.0317(4) Uani 1.000000 .
C38 C 0.61914(19) 0.7077(2) 0.26266(10) 0.0267(4) Uani 1.000000 .
H1 H 0.470(2) 0.946(2) 0.2679(12) 0.041(6) Uiso 1.000000 .
H2 H 0.578(2) 0.872(2) 0.2038(12) 0.037(6) Uiso 1.000000 .
H3 H 0.145(2) 0.934(2) 0.1773(12) 0.036(6) Uiso 1.000000 .
H4 H 0.164(3) 1.164(3) 0.1779(14) 0.048(7) Uiso 1.000000 .
H5 H 0.364(2) 1.302(3) 0.1319(12) 0.036(6) Uiso 1.000000 .
H6 H 0.535(3) 1.203(3) 0.0866(13) 0.044(6) Uiso 1.000000 .
H7 H 0.511(2) 0.974(2) 0.0804(12) 0.036(6) Uiso 1.000000 .
H8 H 0.460(3) 0.633(3) 0.0079(12) 0.039(6) Uiso 1.000000 .
H9 H 0.336(3) 0.527(3) -0.1175(14) 0.048(7) Uiso 1.000000 .
H10 H 0.103(2) 0.374(2) -0.1369(13) 0.039(6) Uiso 1.000000 .
H11 H -0.016(3) 0.310(3) -0.0356(14) 0.057(8) Uiso 1.000000 .
H12 H 0.111(2) 0.410(2) 0.0868(12) 0.029(5) Uiso 1.000000 .
H13 H -0.005(3) 0.675(3) 0.2864(13) 0.042(6) Uiso 1.000000 .
H14 H -0.090(3) 0.540(3) 0.3731(13) 0.044(6) Uiso 1.000000 .
H15 H 0.025(3) 0.378(3) 0.3943(14) 0.050(7) Uiso 1.000000 .
H16 H 0.213(3) 0.349(3) 0.3284(13) 0.043(6) Uiso 1.000000 .
H17 H 0.288(2) 0.477(2) 0.2401(12) 0.033(6) Uiso 1.000000 .
H18 H 0.752(2) 1.319(2) 0.5004(12) 0.033(5) Uiso 1.000000 .
H19 H 0.672(2) 1.509(3) 0.5070(14) 0.042(6) Uiso 1.000000 .
H20 H 0.549(2) 1.538(3) 0.4021(13) 0.040(6) Uiso 1.000000 .
H21 H 0.500(2) 1.377(2) 0.2855(13) 0.036(6) Uiso 1.000000 .
H22 H 0.583(2) 1.188(2) 0.2781(13) 0.033(5) Uiso 1.000000 .
H23 H 1.074(2) 0.950(3) 0.3053(13) 0.039(6) Uiso 1.000000 .
H24 H 1.320(3) 1.071(3) 0.3584(14) 0.054(7) Uiso 1.000000 .
H25 H 1.383(3) 1.225(3) 0.4779(15) 0.060(8) Uiso 1.000000 .
H26 H 1.187(2) 1.257(3) 0.5422(13) 0.039(6) Uiso 1.000000 .
H27 H 0.943(2) 1.137(2) 0.4886(11) 0.029(5) Uiso 1.000000 .
H28 H 0.834(2) 0.884(3) 0.1773(12) 0.037(6) Uiso 1.000000 .
H29 H 0.851(2) 0.871(3) 0.0529(13) 0.041(6) Uiso 1.000000 .
H30 H 0.855(3) 1.054(3) -0.0017(14) 0.047(7) Uiso 1.000000 .
H31 H 0.849(2) 1.265(3) 0.0758(13) 0.038(6) Uiso 1.000000 .
H32 H 0.829(2) 1.282(2) 0.2007(11) 0.027(5) Uiso 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.1004(7) . ?
Fe1 P2 2.1180(7) . ?
Fe1 C37 1.788(2) . ?
Fe1 C38 1.776(2) . ?
Fe1 H1 1.44(2) . ?
Fe1 H2 1.42(2) . ?
P1 O1 1.6023(12) . ?
P1 O2 1.6139(14) . ?
P1 O3 1.6245(12) . ?
P2 O4 1.6053(13) . ?
P2 O5 1.6001(12) . ?
P2 O6 1.6046(12) . ?
O1 C1 1.394(2) . ?
O2 C7 1.408(2) . ?
O3 C13 1.399(2) . ?
O4 C19 1.391(2) . ?
O5 C25 1.410(2) . ?
O6 C31 1.393(2) . ?
O7 C37 1.142(2) . ?
O8 C38 1.149(2) . ?
C1 C2 1.376(3) . ?
C1 C6 1.380(2) . ?
C2 C3 1.389(3) . ?
C2 H3 0.96(2) . ?
C3 C4 1.379(3) . ?
C3 H4 0.95(3) . ?
C4 C5 1.385(3) . ?
C4 H5 0.96(2) . ?
C5 C6 1.384(3) . ?
C5 H6 0.91(3) . ?
C6 H7 0.95(2) . ?
C7 C8 1.382(3) . ?
C7 C12 1.376(3) . ?
C8 C9 1.388(3) . ?
C8 H8 0.96(2) . ?
C9 C10 1.385(3) . ?
C9 H9 0.97(3) . ?
C10 C11 1.374(3) . ?
C10 H10 0.92(2) . ?
C11 C12 1.390(3) . ?
C11 H11 0.97(3) . ?
C12 H12 0.94(2) . ?
C13 C14 1.383(3) . ?
C13 C18 1.381(3) . ?
C14 C15 1.386(3) . ?
C14 H13 0.94(3) . ?
C15 C16 1.379(3) . ?
C15 H14 0.97(2) . ?
C16 C17 1.379(3) . ?
C16 H15 0.95(3) . ?
C17 C18 1.392(3) . ?
C17 H16 0.94(3) . ?
C18 H17 0.94(2) . ?
C19 C20 1.384(3) . ?
C19 C24 1.385(2) . ?
C20 C21 1.381(3) . ?
C20 H18 0.96(2) . ?
C21 C22 1.383(3) . ?
C21 H19 0.91(3) . ?
C22 C23 1.385(3) . ?
C22 H20 0.90(3) . ?
C23 C24 1.383(3) . ?
C23 H21 0.99(2) . ?
C24 H22 0.95(2) . ?
C25 C26 1.375(3) . ?
C25 C30 1.374(3) . ?
C26 C27 1.388(3) . ?
C26 H23 0.95(2) . ?
C27 C28 1.376(4) . ?
C27 H24 0.93(3) . ?
C28 C29 1.376(3) . ?
C28 H25 1.00(3) . ?
C29 C30 1.393(3) . ?
C29 H26 0.95(2) . ?
C30 H27 0.94(2) . ?
C31 C32 1.376(3) . ?
C31 C36 1.385(3) . ?
C32 C33 1.392(3) . ?
C32 H28 0.98(2) . ?
C33 C34 1.381(3) . ?
C33 H29 0.92(3) . ?
C34 C35 1.378(3) . ?
C34 H30 0.94(2) . ?
C35 C36 1.392(3) . ?
C35 H31 0.96(2) . ?
C36 H32 0.95(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe1 P1 154.35(2) . . ?
C37 Fe1 P1 103.46(6) . . ?
C37 Fe1 P2 95.99(6) . . ?
C38 Fe1 P1 97.52(6) . . ?
C38 Fe1 P2 95.05(6) . . ?
C38 Fe1 C37 100.78(9) . . ?
H1 Fe1 P1 81.2(9) . . ?
H1 Fe1 P2 83.2(9) . . ?
H1 Fe1 C37 87.5(9) . . ?
H1 Fe1 C38 171.7(9) . . ?
H2 Fe1 P1 75.0(8) . . ?
H2 Fe1 P2 82.3(8) . . ?
H2 Fe1 C37 166.9(9) . . ?
H2 Fe1 C38 92.3(9) . . ?
H2 Fe1 H1 79.5(13) . . ?
O1 P1 Fe1 120.19(5) . . ?
O2 P1 Fe1 113.79(4) . . ?
O2 P1 O1 98.13(6) . . ?
O3 P1 Fe1 121.71(5) . . ?
O3 P1 O1 95.65(6) . . ?
O3 P1 O2 103.31(7) . . ?
O4 P2 Fe1 120.30(5) . . ?
O5 P2 Fe1 111.34(5) . . ?
O5 P2 O4 98.98(6) . . ?
O6 P2 Fe1 123.23(5) . . ?
O6 P2 O4 96.52(7) . . ?
O6 P2 O5 102.55(7) . . ?
C1 O1 P1 126.63(10) . . ?
C7 O2 P1 123.50(11) . . ?
C13 O3 P1 124.17(10) . . ?
C19 O4 P2 127.78(10) . . ?
C25 O5 P2 124.58(11) . . ?
C31 O6 P2 130.04(11) . . ?
C2 C1 O1 119.50(15) . . ?
C6 C1 O1 118.51(16) . . ?
C6 C1 C2 121.76(17) . . ?
C3 C2 C1 118.98(18) . . ?
H3 C2 C1 118.7(14) . . ?
H3 C2 C3 122.3(14) . . ?
C4 C3 C2 120.2(2) . . ?
H4 C3 C2 117.8(16) . . ?
H4 C3 C4 121.9(16) . . ?
C5 C4 C3 119.81(19) . . ?
H5 C4 C3 120.7(14) . . ?
H5 C4 C5 119.5(14) . . ?
C6 C5 C4 120.64(19) . . ?
H6 C5 C4 120.3(16) . . ?
H6 C5 C6 119.0(16) . . ?
C5 C6 C1 118.56(18) . . ?
H7 C6 C1 120.1(14) . . ?
H7 C6 C5 121.1(14) . . ?
C8 C7 O2 117.75(15) . . ?
C12 C7 O2 120.14(16) . . ?
C12 C7 C8 122.07(16) . . ?
C9 C8 C7 118.56(18) . . ?
H8 C8 C7 119.8(13) . . ?
H8 C8 C9 121.6(14) . . ?
C10 C9 C8 120.3(2) . . ?
H9 C9 C8 120.1(14) . . ?
H9 C9 C10 119.6(14) . . ?
C11 C10 C9 119.90(18) . . ?
H10 C10 C9 117.2(14) . . ?
H10 C10 C11 122.8(14) . . ?
C12 C11 C10 120.83(19) . . ?
H11 C11 C10 121.0(15) . . ?
H11 C11 C12 118.2(15) . . ?
C11 C12 C7 118.34(19) . . ?
H12 C12 C7 120.6(12) . . ?
H12 C12 C11 121.0(12) . . ?
C14 C13 O3 116.27(16) . . ?
C18 C13 O3 122.83(16) . . ?
C18 C13 C14 120.85(17) . . ?
C15 C14 C13 119.3(2) . . ?
H13 C14 C13 117.5(15) . . ?
H13 C14 C15 123.2(15) . . ?
C16 C15 C14 120.73(19) . . ?
H14 C15 C14 119.1(15) . . ?
H14 C15 C16 120.2(14) . . ?
C17 C16 C15 119.38(19) . . ?
H15 C16 C15 121.2(16) . . ?
H15 C16 C17 119.4(16) . . ?
C18 C17 C16 120.8(2) . . ?
H16 C17 C16 120.0(15) . . ?
H16 C17 C18 119.2(15) . . ?
C17 C18 C13 118.94(18) . . ?
H17 C18 C13 120.2(13) . . ?
H17 C18 C17 120.7(14) . . ?
C20 C19 O4 115.06(15) . . ?
C24 C19 O4 123.97(16) . . ?
C24 C19 C20 120.96(17) . . ?
C21 C20 C19 119.32(17) . . ?
H18 C20 C19 118.2(13) . . ?
H18 C20 C21 122.5(13) . . ?
C22 C21 C20 120.54(19) . . ?
H19 C21 C20 117.4(15) . . ?
H19 C21 C22 122.1(15) . . ?
C23 C22 C21 119.5(2) . . ?
H20 C22 C21 119.4(15) . . ?
H20 C22 C23 121.1(15) . . ?
C24 C23 C22 120.84(18) . . ?
H21 C23 C22 119.8(13) . . ?
H21 C23 C24 119.4(13) . . ?
C23 C24 C19 118.87(17) . . ?
H22 C24 C19 122.4(13) . . ?
H22 C24 C23 118.7(13) . . ?
C26 C25 O5 117.22(17) . . ?
C30 C25 O5 120.33(16) . . ?
C30 C25 C26 122.20(17) . . ?
C27 C26 C25 118.7(2) . . ?
H23 C26 C25 119.4(14) . . ?
H23 C26 C27 121.9(14) . . ?
C28 C27 C26 120.2(2) . . ?
H24 C27 C26 118.9(16) . . ?
H24 C27 C28 120.9(16) . . ?
C29 C28 C27 120.19(19) . . ?
H25 C28 C27 119.3(16) . . ?
H25 C28 C29 120.5(16) . . ?
C30 C29 C28 120.5(2) . . ?
H26 C29 C28 121.8(14) . . ?
H26 C29 C30 117.8(14) . . ?
C29 C30 C25 118.2(2) . . ?
H27 C30 C25 120.1(12) . . ?
H27 C30 C29 121.7(12) . . ?
C32 C31 O6 122.52(16) . . ?
C36 C31 O6 115.46(16) . . ?
C36 C31 C32 121.97(16) . . ?
C33 C32 C31 118.57(18) . . ?
H28 C32 C31 122.5(14) . . ?
H28 C32 C33 118.9(14) . . ?
C34 C33 C32 120.5(2) . . ?
H29 C33 C32 117.1(14) . . ?
H29 C33 C34 122.4(14) . . ?
C35 C34 C33 120.03(18) . . ?
H30 C34 C33 118.9(16) . . ?
H30 C34 C35 121.1(16) . . ?
C36 C35 C34 120.47(19) . . ?
H31 C35 C34 122.6(14) . . ?
H31 C35 C36 117.0(14) . . ?
C35 C36 C31 118.45(19) . . ?
H32 C36 C31 122.0(12) . . ?
H32 C36 C35 119.5(12) . . ?
O7 C37 Fe1 177.6(2) . . ?
O8 C38 Fe1 177.25(17) . . ?

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 P1 O1 C1 -30.09(10) . . . . ?
Fe1 P1 O2 C7 -157.62(10) . . . . ?
Fe1 P1 O3 C13 -50.72(10) . . . . ?
Fe1 P2 O4 C19 -79.88(9) . . . . ?
Fe1 P2 O5 C25 171.88(10) . . . . ?
Fe1 P2 O6 C31 -21.18(10) . . . . ?
P1 O1 C1 C2 -84.52(14) . . . . ?
P1 O1 C1 C6 100.91(14) . . . . ?
P1 O2 C7 C8 97.62(15) . . . . ?
P1 O2 C7 C12 -84.67(15) . . . . ?
P1 O3 C13 C14 147.15(15) . . . . ?
P1 O3 C13 C18 -35.52(15) . . . . ?
P2 O4 C19 C20 -170.58(14) . . . . ?
P2 O4 C19 C24 9.77(16) . . . . ?
P2 O5 C25 C26 -105.66(16) . . . . ?
P2 O5 C25 C30 79.98(15) . . . . ?
P2 O6 C31 C32 -43.67(16) . . . . ?
P2 O6 C31 C36 138.73(15) . . . . ?
O1 C1 C2 C3 -173.27(15) . . . . ?
O1 C1 C6 C5 173.33(15) . . . . ?
O2 C7 C8 C9 178.05(18) . . . . ?
O2 C7 C12 C11 -178.82(18) . . . . ?
O3 C13 C14 C15 177.51(16) . . . . ?
O3 C13 C18 C17 -177.77(16) . . . . ?
O4 C19 C20 C21 -178.68(15) . . . . ?
O4 C19 C24 C23 178.58(17) . . . . ?
O5 C25 C26 C27 -174.15(18) . . . . ?
O5 C25 C30 C29 173.65(17) . . . . ?
O6 C31 C32 C33 -178.73(16) . . . . ?
O6 C31 C36 C35 178.55(14) . . . . ?
C1 C2 C3 C4 -0.5(2) . . . . ?
C1 C6 C5 C4 0.5(2) . . . . ?
C2 C3 C4 C5 -0.1(2) . . . . ?
C3 C4 C5 C6 0.1(2) . . . . ?
C7 C8 C9 C10 0.6(2) . . . . ?
C7 C12 C11 C10 1.0(2) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C13 C14 C15 C16 0.5(2) . . . . ?
C13 C18 C17 C16 0.4(2) . . . . ?
C14 C15 C16 C17 -0.6(2) . . . . ?
C15 C16 C17 C18 0.2(2) . . . . ?
C19 C20 C21 C22 -0.3(2) . . . . ?
C19 C24 C23 C22 0.5(2) . . . . ?
C20 C21 C22 C23 -0.2(2) . . . . ?
C21 C22 C23 C24 0.2(2) . . . . ?
C25 C26 C27 C28 0.5(2) . . . . ?
C25 C30 C29 C28 0.2(2) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C27 C28 C29 C30 0.4(3) . . . . ?
C31 C32 C33 C34 0.8(2) . . . . ?
C31 C36 C35 C34 -0.10(19) . . . . ?
C32 C33 C34 C35 -0.0(2) . . . . ?
C33 C34 C35 C36 -0.3(2) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_QOSZON_IAM          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.939 Why?
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
V.Arion, J.-J.Brunet, D.Neibecker CCDC 165557: Experimental Crystal 
Structure Determination, 2001, DOI: 10.5517/cc5k8kj
;
####################################################################### 
# 
# 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_QOSZON_anisotropic_cc-pVDZ
_database_code_depnum_ccdc_archive 'CCDC 2044020'
loop_
_audit_author_name
_audit_author_address
'Magdalena Woinska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2020-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
Dicarbonyl-cis-dihydrido-trans-bis(triphenylphosphite)iron(II)
;
_chemical_formula_moiety         'C38 H32 Fe O8 P2'
_chemical_formula_sum            'C38 H32 Fe O8 P2'
_chemical_formula_weight         734.47
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Fe 0.34630 0.84440 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
O 0.01060 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.6397(12)
_cell_length_b                   10.4410(13)
_cell_length_c                   18.381(2)
_cell_angle_alpha                102.148(15)
_cell_angle_beta                 94.667(15)
_cell_angle_gamma                107.402(14)
_cell_volume                     1705.0(4)
_cell_formula_units_Z            2
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      52.1
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4305
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             761.4302
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
The crystal was pasted on a glass fiber, by using an oil-coated
shock-cooled crystal.
;
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16806
_diffrn_reflns_theta_full        26.0871
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.11
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean (1.60
_diffrn_measured_fraction_theta_full 0.9192
_diffrn_measured_fraction_theta_max 0.9192
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation en phi'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5084
_reflns_number_total             6202
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'STOE IPDS software'
_computing_data_collection       'STOE IPDS software'
_computing_data_reduction        'STOE IPDS software'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_refine_diff_density_max         0.2568
_refine_diff_density_min         -0.2426
_refine_diff_density_rms         0.0511
_refine_ls_d_res_high            0.8081
_refine_ls_d_res_low             9.6548
_refine_ls_goodness_of_fit_ref   1.2082
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     730
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0196
_refine_ls_restrained_S_all      1.2082
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0318
_refine_ls_wR_factor_ref         0.0329
_refine_special_details          
;
Hirshfeld Atom Refinement (HAR):
  .  Aspherical atomic scattering factors obtained from 
     Hirshfeld partitioning of molecular electron density
     derived from molecular wavefunction. Crystal field
     effect is modelled in the course of wavefunction
     calculations by embedding the system in a cluster of
	 Hirshfeld partition derived atomic multipoles for
	 molecules within certain radius from the system or
	 performing wave function calculations for a cluster of
	 molecules surrounding the system. Software used for
	 quantum mechanical calculations: Gaussian16. Software
	 used to partition electron density: HORTON. DiSCaMB
	 library used to obtain aspherical atomic scattering
	 factors.
  .  Level of theory: DFT(B3LYP)/cc-pVDZ 
  .  Cluster of multipoles: radius=8 angstrom
  .  H thermal motions refined anisotropically.
  .  Aspherical atomic scattering factors obtained with the
     DiSCaMB library were applied in a least squares refinement
	 based on Fsqd as implemented in olex2.refine (this is called
	 a DiSCaMB-HAR cycle). The resulting geometry was used to obtain
	 updated aspherical atomic scattering factors to perform a new
	 least squares refinement. DiSCaMB-HAR cycles were repeated until
	 the desired similarity between the structures obtained in two
	 following cycles was achieved (maximum ratio of parameter shift
	 to standard uncertainty < 1).
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Fe Fe 0.531708(17) 0.836478(19) 0.270690(9) 0.01830(5) Uani 1.000000 .
P1 P 0.35088(3) 0.72593(3) 0.185408(16) 0.01826(7) Uani 1.000000 .
P2 P 0.72506(3) 1.00385(3) 0.322159(15) 0.01817(7) Uani 1.000000 .
O1 O 0.30686(8) 0.79747(9) 0.12208(4) 0.0243(2) Uani 1.000000 .
O2 O 0.37103(8) 0.59221(9) 0.13037(4) 0.02272(19) Uani 1.000000 .
O3 O 0.18574(8) 0.66709(9) 0.20477(4) 0.02337(19) Uani 1.000000 .
O4 O 0.71938(8) 1.12339(9) 0.39183(4) 0.02452(19) Uani 1.000000 .
O5 O 0.84512(8) 0.95260(9) 0.36178(4) 0.02356(19) Uani 1.000000 .
O6 O 0.82076(8) 1.10484(9) 0.27664(4) 0.0247(2) Uani 1.000000 .
O7 O 0.40862(11) 0.81948(14) 0.41023(5) 0.0550(3) Uani 1.000000 .
O8 O 0.67913(10) 0.62716(12) 0.25558(6) 0.0417(3) Uani 1.000000 .
C1 C 0.32788(11) 0.93705(13) 0.13017(6) 0.0189(3) Uani 1.000000 .
C2 C 0.22454(14) 0.99274(15) 0.15929(7) 0.0264(3) Uani 1.000000 .
C3 C 0.23786(16) 1.12935(17) 0.15997(8) 0.0344(3) Uani 1.000000 .
C4 C 0.35458(16) 1.20905(17) 0.13205(8) 0.0349(3) Uani 1.000000 .
C5 C 0.45840(15) 1.15170(15) 0.10373(8) 0.0321(3) Uani 1.000000 .
C6 C 0.44553(14) 1.01511(15) 0.10268(7) 0.0253(3) Uani 1.000000 .
C7 C 0.29354(12) 0.53199(13) 0.05775(6) 0.0211(3) Uani 1.000000 .
C8 C 0.36315(15) 0.56779(15) -0.00200(7) 0.0297(3) Uani 1.000000 .
C9 C 0.28958(17) 0.50528(16) -0.07513(8) 0.0363(3) Uani 1.000000 .
C10 C 0.14817(15) 0.40980(16) -0.08819(8) 0.0348(3) Uani 1.000000 .
C11 C 0.08146(16) 0.37541(16) -0.02756(8) 0.0349(3) Uani 1.000000 .
C12 C 0.15449(14) 0.43568(15) 0.04595(8) 0.0284(3) Uani 1.000000 .
C13 C 0.14884(11) 0.58918(13) 0.25706(6) 0.0207(3) Uani 1.000000 .
C14 C 0.03548(13) 0.60741(17) 0.29570(7) 0.0291(3) Uani 1.000000 .
C15 C -0.01074(15) 0.52848(17) 0.34680(8) 0.0365(4) Uani 1.000000 .
C16 C 0.05547(14) 0.43229(16) 0.35969(8) 0.0340(3) Uani 1.000000 .
C17 C 0.16842(14) 0.41487(16) 0.32056(8) 0.0319(3) Uani 1.000000 .
C18 C 0.21574(14) 0.49270(15) 0.26875(7) 0.0264(3) Uani 1.000000 .
C19 C 0.67155(12) 1.23483(13) 0.38972(6) 0.0208(3) Uani 1.000000 .
C20 C 0.70015(13) 1.33306(14) 0.45793(7) 0.0256(3) Uani 1.000000 .
C21 C 0.65348(14) 1.44766(16) 0.46204(8) 0.0317(3) Uani 1.000000 .
C22 C 0.57928(15) 1.46455(17) 0.39849(8) 0.0328(3) Uani 1.000000 .
C23 C 0.55265(14) 1.36626(15) 0.33058(8) 0.0292(3) Uani 1.000000 .
C24 C 0.59882(13) 1.25069(15) 0.32549(7) 0.0252(3) Uani 1.000000 .
C25 C 0.98962(12) 1.03524(13) 0.39218(7) 0.0225(3) Uani 1.000000 .
C26 C 1.10010(14) 1.01502(17) 0.35258(9) 0.0335(3) Uani 1.000000 .
C27 C 1.24558(16) 1.08607(19) 0.38440(10) 0.0448(4) Uani 1.000000 .
C28 C 1.27965(16) 1.17618(17) 0.45515(10) 0.0434(4) Uani 1.000000 .
C29 C 1.16709(15) 1.19608(16) 0.49417(9) 0.0368(4) Uani 1.000000 .
C30 C 1.02051(15) 1.12557(15) 0.46278(7) 0.0280(3) Uani 1.000000 .
C31 C 0.82790(11) 1.08525(13) 0.20073(6) 0.0199(3) Uani 1.000000 .
C32 C 0.83577(13) 0.96253(15) 0.15670(7) 0.0238(3) Uani 1.000000 .
C33 C 0.84597(14) 0.95262(18) 0.08086(7) 0.0300(3) Uani 1.000000 .
C34 C 0.85004(13) 1.06372(17) 0.04964(7) 0.0312(3) Uani 1.000000 .
C35 C 0.84399(13) 1.18616(17) 0.09479(7) 0.0289(3) Uani 1.000000 .
C36 C 0.83336(13) 1.19786(16) 0.17082(7) 0.0245(3) Uani 1.000000 .
C37 C 0.45601(13) 0.82293(15) 0.35562(7) 0.0307(3) Uani 1.000000 .
C38 C 0.61925(13) 0.70730(15) 0.26262(7) 0.0258(3) Uani 1.000000 .
H1 H 0.4653(15) 0.9499(17) 0.2680(9) 0.046(5) Uani 1.000000 .
H2 H 0.5853(16) 0.8713(18) 0.2024(7) 0.053(6) Uani 1.000000 .
H3 H 0.1344(18) 0.930(2) 0.1797(10) 0.064(6) Uani 1.000000 .
H4 H 0.159(2) 1.176(2) 0.1838(11) 0.073(7) Uani 1.000000 .
H5 H 0.3638(17) 1.314(2) 0.1293(12) 0.070(6) Uani 1.000000 .
H6 H 0.5520(17) 1.215(2) 0.0806(12) 0.070(6) Uani 1.000000 .
H7 H 0.5243(18) 0.969(2) 0.0787(10) 0.053(5) Uani 1.000000 .
H8 H 0.4763(17) 0.645(2) 0.0102(9) 0.062(6) Uani 1.000000 .
H9 H 0.341(2) 0.532(2) -0.1235(9) 0.069(6) Uani 1.000000 .
H10 H 0.091(2) 0.366(2) -0.1456(9) 0.076(7) Uani 1.000000 .
H11 H -0.0290(17) 0.298(2) -0.0383(9) 0.076(7) Uani 1.000000 .
H12 H 0.1082(17) 0.411(2) 0.0932(9) 0.056(5) Uani 1.000000 .
H13 H -0.0115(18) 0.685(2) 0.2853(11) 0.060(5) Uani 1.000000 .
H14 H -0.0999(18) 0.543(2) 0.3780(11) 0.067(6) Uani 1.000000 .
H15 H 0.0182(19) 0.370(2) 0.4009(11) 0.069(6) Uani 1.000000 .
H16 H 0.2215(19) 0.338(2) 0.3278(10) 0.059(5) Uani 1.000000 .
H17 H 0.2999(17) 0.475(2) 0.2365(9) 0.050(5) Uani 1.000000 .
H18 H 0.7598(16) 1.3161(17) 0.5056(8) 0.041(4) Uani 1.000000 .
H19 H 0.677(2) 1.524(2) 0.5151(9) 0.070(6) Uani 1.000000 .
H20 H 0.5440(18) 1.555(2) 0.4020(10) 0.057(5) Uani 1.000000 .
H21 H 0.4943(17) 1.3782(18) 0.2808(9) 0.053(5) Uani 1.000000 .
H22 H 0.5745(17) 1.1743(18) 0.2715(8) 0.046(5) Uani 1.000000 .
H23 H 1.0718(19) 0.939(2) 0.2985(10) 0.065(6) Uani 1.000000 .
H24 H 1.3307(19) 1.069(2) 0.3535(13) 0.089(8) Uani 1.000000 .
H25 H 1.3975(18) 1.229(2) 0.4813(12) 0.079(7) Uani 1.000000 .
H26 H 1.1917(17) 1.2663(19) 0.5505(10) 0.058(5) Uani 1.000000 .
H27 H 0.9325(16) 1.1437(18) 0.4924(8) 0.044(5) Uani 1.000000 .
H28 H 0.8335(17) 0.8751(19) 0.1804(10) 0.052(5) Uani 1.000000 .
H29 H 0.850(2) 0.854(2) 0.0458(9) 0.058(5) Uani 1.000000 .
H30 H 0.8557(17) 1.056(2) -0.0104(9) 0.054(5) Uani 1.000000 .
H31 H 0.8440(18) 1.271(2) 0.0708(10) 0.059(5) Uani 1.000000 .
H32 H 0.8270(18) 1.2932(19) 0.2053(9) 0.050(5) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe P1 2.1020(6) . ?
Fe P2 2.1194(6) . ?
Fe C37 1.7906(13) . ?
Fe C38 1.7806(15) . ?
Fe H1 1.513(13) . ?
Fe H2 1.469(11) . ?
P1 O1 1.6026(8) . ?
P1 O2 1.6155(10) . ?
P1 O3 1.6240(8) . ?
P2 O4 1.6063(9) . ?
P2 O5 1.5979(8) . ?
P2 O6 1.6056(9) . ?
O1 C1 1.3835(15) . ?
O2 C7 1.3925(14) . ?
O3 C13 1.3870(14) . ?
O4 C19 1.3802(15) . ?
O5 C25 1.3959(13) . ?
O6 C31 1.3774(13) . ?
O7 C37 1.1391(15) . ?
O8 C38 1.1425(16) . ?
C1 C2 1.3854(18) . ?
C1 C6 1.3855(17) . ?
C2 C3 1.391(2) . ?
C2 H3 1.067(17) . ?
C3 C4 1.391(2) . ?
C3 H4 1.095(18) . ?
C4 C5 1.394(2) . ?
C4 H5 1.082(19) . ?
C5 C6 1.390(2) . ?
C5 H6 1.122(15) . ?
C6 H7 1.088(17) . ?
C7 C8 1.3924(17) . ?
C7 C12 1.3819(17) . ?
C8 C9 1.3908(19) . ?
C8 H8 1.119(15) . ?
C9 C10 1.394(2) . ?
C9 H9 1.100(17) . ?
C10 C11 1.390(2) . ?
C10 H10 1.085(14) . ?
C11 C12 1.3927(18) . ?
C11 H11 1.102(16) . ?
C12 H12 1.052(15) . ?
C13 C14 1.3887(18) . ?
C13 C18 1.3906(18) . ?
C14 C15 1.391(2) . ?
C14 H13 1.076(17) . ?
C15 C16 1.390(2) . ?
C15 H14 1.100(17) . ?
C16 C17 1.388(2) . ?
C16 H15 1.110(17) . ?
C17 C18 1.3965(18) . ?
C17 H16 1.096(17) . ?
C18 H17 1.080(15) . ?
C19 C20 1.3904(18) . ?
C19 C24 1.3892(16) . ?
C20 C21 1.389(2) . ?
C20 H18 1.083(15) . ?
C21 C22 1.390(2) . ?
C21 H19 1.081(18) . ?
C22 C23 1.389(2) . ?
C22 H20 1.084(18) . ?
C23 C24 1.394(2) . ?
C23 H21 1.083(14) . ?
C24 H22 1.092(16) . ?
C25 C26 1.3801(19) . ?
C25 C30 1.3843(19) . ?
C26 C27 1.386(2) . ?
C26 H23 1.091(19) . ?
C27 C28 1.384(2) . ?
C27 H24 1.073(19) . ?
C28 C29 1.391(2) . ?
C28 H25 1.118(17) . ?
C29 C30 1.3921(18) . ?
C29 H26 1.096(17) . ?
C30 H27 1.086(16) . ?
C31 C32 1.3908(19) . ?
C31 C36 1.3882(18) . ?
C32 C33 1.3898(18) . ?
C32 H28 1.086(17) . ?
C33 C34 1.390(2) . ?
C33 H29 1.105(19) . ?
C34 C35 1.390(2) . ?
C34 H30 1.097(15) . ?
C35 C36 1.3919(18) . ?
C35 H31 1.070(16) . ?
C36 H32 1.084(18) . ?

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 Fe P1 154.364(14) . . ?
C37 Fe P1 103.47(4) . . ?
C37 Fe P2 96.00(4) . . ?
C38 Fe P1 97.49(4) . . ?
C38 Fe P2 95.06(4) . . ?
C38 Fe C37 100.71(6) . . ?
H1 Fe P1 80.7(6) . . ?
H1 Fe P2 83.9(6) . . ?
H1 Fe C37 87.0(6) . . ?
H1 Fe C38 172.3(6) . . ?
H2 Fe P1 76.6(6) . . ?
H2 Fe P2 81.2(6) . . ?
H2 Fe C37 169.1(7) . . ?
H2 Fe C38 90.1(7) . . ?
H2 Fe H1 82.2(9) . . ?
O1 P1 Fe 120.10(3) . . ?
O2 P1 Fe 113.84(3) . . ?
O2 P1 O1 98.17(4) . . ?
O3 P1 Fe 121.57(3) . . ?
O3 P1 O1 95.85(4) . . ?
O3 P1 O2 103.30(5) . . ?
O4 P2 Fe 120.23(3) . . ?
O5 P2 Fe 111.54(3) . . ?
O5 P2 O4 99.05(4) . . ?
O6 P2 Fe 123.02(3) . . ?
O6 P2 O4 96.62(5) . . ?
O6 P2 O5 102.49(4) . . ?
C1 O1 P1 126.76(7) . . ?
C7 O2 P1 123.49(7) . . ?
C13 O3 P1 124.49(7) . . ?
C19 O4 P2 127.95(7) . . ?
C25 O5 P2 124.93(8) . . ?
C31 O6 P2 130.39(8) . . ?
C2 C1 O1 119.54(10) . . ?
C6 C1 O1 118.78(11) . . ?
C6 C1 C2 121.43(12) . . ?
C3 C2 C1 119.34(13) . . ?
H3 C2 C1 119.9(10) . . ?
H3 C2 C3 120.8(10) . . ?
C4 C3 C2 120.07(14) . . ?
H4 C3 C2 120.5(11) . . ?
H4 C3 C4 119.4(11) . . ?
C5 C4 C3 119.78(15) . . ?
H5 C4 C3 121.3(10) . . ?
H5 C4 C5 118.9(10) . . ?
C6 C5 C4 120.46(14) . . ?
H6 C5 C4 119.9(10) . . ?
H6 C5 C6 119.6(10) . . ?
C5 C6 C1 118.92(13) . . ?
H7 C6 C1 120.6(9) . . ?
H7 C6 C5 120.5(9) . . ?
C8 C7 O2 117.84(10) . . ?
C12 C7 O2 120.49(11) . . ?
C12 C7 C8 121.62(11) . . ?
C9 C8 C7 118.75(13) . . ?
H8 C8 C7 119.2(8) . . ?
H8 C8 C9 122.1(8) . . ?
C10 C9 C8 120.52(14) . . ?
H9 C9 C8 120.5(9) . . ?
H9 C9 C10 119.0(9) . . ?
C11 C10 C9 119.56(12) . . ?
H10 C10 C9 119.2(11) . . ?
H10 C10 C11 121.2(11) . . ?
C12 C11 C10 120.60(13) . . ?
H11 C11 C10 119.2(9) . . ?
H11 C11 C12 120.1(9) . . ?
C11 C12 C7 118.93(13) . . ?
H12 C12 C7 118.4(9) . . ?
H12 C12 C11 122.7(9) . . ?
C14 C13 O3 116.52(11) . . ?
C18 C13 O3 122.71(11) . . ?
C18 C13 C14 120.71(12) . . ?
C15 C14 C13 119.39(14) . . ?
H13 C14 C13 117.8(9) . . ?
H13 C14 C15 122.8(9) . . ?
C16 C15 C14 120.77(14) . . ?
H14 C15 C14 119.8(9) . . ?
H14 C15 C16 119.4(9) . . ?
C17 C16 C15 119.24(13) . . ?
H15 C16 C15 120.1(10) . . ?
H15 C16 C17 120.6(10) . . ?
C18 C17 C16 120.77(14) . . ?
H16 C17 C16 121.6(9) . . ?
H16 C17 C18 117.6(9) . . ?
C17 C18 C13 119.11(13) . . ?
H17 C18 C13 120.5(9) . . ?
H17 C18 C17 120.3(9) . . ?
C20 C19 O4 115.04(10) . . ?
C24 C19 O4 124.01(11) . . ?
C24 C19 C20 120.95(13) . . ?
C21 C20 C19 119.44(12) . . ?
H18 C20 C19 117.4(8) . . ?
H18 C20 C21 123.2(8) . . ?
C22 C21 C20 120.40(14) . . ?
H19 C21 C20 119.1(11) . . ?
H19 C21 C22 120.4(11) . . ?
C23 C22 C21 119.53(15) . . ?
H20 C22 C21 120.0(10) . . ?
H20 C22 C23 120.4(10) . . ?
C24 C23 C22 120.79(13) . . ?
H21 C23 C22 120.1(9) . . ?
H21 C23 C24 119.1(9) . . ?
C23 C24 C19 118.88(13) . . ?
H22 C24 C19 122.0(9) . . ?
H22 C24 C23 119.1(9) . . ?
C26 C25 O5 117.81(12) . . ?
C30 C25 O5 120.36(11) . . ?
C30 C25 C26 121.60(11) . . ?
C27 C26 C25 119.28(15) . . ?
H23 C26 C25 119.5(9) . . ?
H23 C26 C27 121.1(9) . . ?
C28 C27 C26 120.34(16) . . ?
H24 C27 C26 118.7(12) . . ?
H24 C27 C28 121.0(11) . . ?
C29 C28 C27 119.71(13) . . ?
H25 C28 C27 119.5(12) . . ?
H25 C28 C29 120.8(12) . . ?
C30 C29 C28 120.52(15) . . ?
H26 C29 C28 120.9(9) . . ?
H26 C29 C30 118.6(9) . . ?
C29 C30 C25 118.55(14) . . ?
H27 C30 C25 120.9(8) . . ?
H27 C30 C29 120.5(8) . . ?
C32 C31 O6 122.51(11) . . ?
C36 C31 O6 116.05(12) . . ?
C36 C31 C32 121.38(11) . . ?
C33 C32 C31 118.76(14) . . ?
H28 C32 C31 121.3(10) . . ?
H28 C32 C33 119.9(10) . . ?
C34 C33 C32 120.74(15) . . ?
H29 C33 C32 118.6(8) . . ?
H29 C33 C34 120.7(8) . . ?
C35 C34 C33 119.65(13) . . ?
H30 C34 C33 121.2(10) . . ?
H30 C34 C35 119.2(10) . . ?
C36 C35 C34 120.41(14) . . ?
H31 C35 C34 120.0(10) . . ?
H31 C35 C36 119.5(11) . . ?
C35 C36 C31 119.05(15) . . ?
H32 C36 C31 121.1(9) . . ?
H32 C36 C35 119.8(9) . . ?
O7 C37 Fe 177.44(14) . . ?
O8 C38 Fe 177.14(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_QOSZON_anisotropic_cc-pVDZ 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.919 Why?
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
V.Arion, J.-J.Brunet, D.Neibecker CCDC 165557: Experimental Crystal 
Structure Determination, 2001, DOI: 10.5517/cc5k8kj
;
_vrf_PLAT211_QOSZON_anisotropic_cc-pVDZ 
;
PROBLEM: ADP of Atom H1/H2        is N.P.D. or (nearly) 2D .     Please Check
RESPONSE: One of the goals of the study was to present the results of
full anisotropic Hirshfeld Atom Refinement of the structure. Therefore,
N.P.D. ADPs of hydrogen atoms are also presented.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_SITKUB_IAM
_database_code_depnum_ccdc_archive 'CCDC 2044021'
loop_
_audit_author_name
_audit_author_address
'Magdalena Woinska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2021-02-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_formula_moiety         'C24 H47 B Cl O2 P2 Rh'
_chemical_formula_sum            'C24 H47 B Cl O2 P2 Rh'
_chemical_formula_weight         578.769
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
B 0.00141 0.00067 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Rh -1.11611 0.93962 19.29570 14.35010 4.73425 1.28918 0.75154 8.21758 25.87490
98.60620 5.32800006866
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.228(3)
_cell_length_b                   11.101(3)
_cell_length_c                   23.414(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.28(4)
_cell_angle_gamma                90
_cell_volume                     2851.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    925
_cell_measurement_theta_min      12.0
_cell_measurement_theta_max      24.6
_exptl_absorpt_coefficient_mu    0.823
_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1213.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_T_max  0.8192
_exptl_absorpt_process_details   
'SADABS (G.M.Sheldrick,1998); R(int)=0.059 before correction'

_exptl_special_details           
; 
The data collection nominally covered full sphere 
of reciprocal space, by a combination of 5 sets of ω scans;
each set at different φ and/or 2θ angles and each
scan (10 sec exposure) covering 0.3° in ω. 
Crystal to detector distance 4.51 cm.
;
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.9979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33082
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.9979
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.06
_diffrn_reflns_theta_min         1.78
_diffrn_ambient_temperature      120.15
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SMART 1K CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                7021
_reflns_number_total             7624
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.4661
_refine_diff_density_min         -0.7912
_refine_diff_density_rms         0.0927
_refine_ls_d_res_high            0.7316
_refine_ls_d_res_low             11.4391
_refine_ls_goodness_of_fit_ref   1.0595
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    22
_refine_ls_number_parameters     354
_refine_ls_number_reflns         7624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0256
_refine_ls_restrained_S_all      1.0595
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0238P)²+1.9702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0556
_refine_ls_wR_factor_ref         0.0577
_olex2_refinement_description    
;
1.a Riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C13(H13), C16(H16),
 C19(H19), C22(H22)
1.b Rotating group with stretchable bonds:
 C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c),
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C17(H17a,H17b,H17c), C18(H18a,H18b,
 H18c), C20(H20a,H20b,H20c), C21(H21a,H21b,H21c), C23(H23a,H23b,H23c), C24(H24a,
 H24b,H24c)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Rh Rh 0.311323(10) 0.814908(10) 0.861851(5) 0.01580(4) Uani 1.000000 .
H H 0.3438(18) 0.7918(18) 0.9220(9) 0.026(5) Uiso 1.000000 .
Cl Cl 0.32707(4) 0.93355(4) 0.776982(18) 0.02694(8) Uani 1.000000 .
B B 0.21259(15) 0.68049(15) 0.88083(7) 0.0186(3) Uani 1.000000 .
P1 P 0.17688(3) 0.96110(3) 0.882937(17) 0.01868(8) Uani 1.000000 .
P2 P 0.46544(3) 0.68316(3) 0.848424(16) 0.01749(7) Uani 1.000000 .
O1 O 0.10457(10) 0.64548(10) 0.84061(5) 0.0200(2) Uani 1.000000 .
O2 O 0.22740(10) 0.60347(10) 0.93016(5) 0.0225(2) Uani 1.000000 .
C1 C 0.05449(14) 0.55162(14) 0.86628(7) 0.0196(3) Uani 1.000000 .
C2 C 0.12842(14) 0.52586(14) 0.92002(7) 0.0217(3) Uani 1.000000 .
C3 C 0.09882(17) 0.43762(17) 0.95624(8) 0.0312(4) Uani 1.000000 .
H3 H 0.14862(17) 0.42110(17) 0.99351(8) 0.039(6) Uiso 1.000000 R
C4 C -0.00964(17) 0.37474(16) 0.93500(9) 0.0331(4) Uani 1.000000 .
H4 H -0.03310(17) 0.31270(16) 0.95820(9) 0.051(7) Uiso 1.000000 R
C5 C -0.08332(15) 0.40024(15) 0.88111(8) 0.0275(3) Uani 1.000000 .
H5 H -0.15610(15) 0.35559(15) 0.86830(8) 0.037(6) Uiso 1.000000 R
C6 C -0.05309(14) 0.49062(15) 0.84522(7) 0.0230(3) Uani 1.000000 .
H6 H -0.10351(14) 0.50898(15) 0.80840(7) 0.023(5) Uiso 1.000000 R
C7 C 0.09981(14) 0.93770(15) 0.94524(7) 0.0232(3) Uani 1.000000 .
H7 H 0.05900(14) 1.01530(15) 0.95110(7) 0.027(5) Uiso 1.000000 R
C8 C 0.00069(16) 0.84081(16) 0.93442(7) 0.0271(3) Uani 1.000000 .
H8a H 0.0374(5) 0.7632(10) 0.9315(6) 0.040(6) Uiso 1.000000 GR
H8b H -0.0565(10) 0.8583(7) 0.8985(6) 0.039(6) Uiso 1.000000 GR
H8c H -0.0414(10) 0.8400(8) 0.9663(5) 0.035(6) Uiso 1.000000 GR
C9 C 0.19149(17) 0.91158(18) 1.00219(7) 0.0321(4) Uani 1.000000 .
H9a H 0.1496(6) 0.9043(13) 1.0335(4) 0.038(6) Uiso 1.000000 GR
H9b H 0.2491(11) 0.9759(10) 1.0103(3) 0.043(7) Uiso 1.000000 GR
H9c H 0.2332(11) 0.8380(12) 0.9983(2) 0.037(6) Uiso 1.000000 GR
C10 C 0.05450(14) 1.00345(15) 0.81987(7) 0.0230(3) Uani 1.000000 .
H10 H 0.09531(14) 1.05100(15) 0.79329(7) 0.029(5) Uiso 1.000000 R
C11 C -0.04335(17) 1.08684(18) 0.83514(9) 0.0335(4) Uani 1.000000 .
H11a H -0.0909(11) 1.1216(11) 0.7998(5) 0.048(7) Uiso 1.000000 GR
H11b H -0.0045(5) 1.1503(11) 0.8606(6) 0.041(6) Uiso 1.000000 GR
H11c H -0.0961(11) 1.0411(7) 0.8547(6) 0.041(6) Uiso 1.000000 GR
C12 C -0.00181(14) 0.89410(16) 0.78413(7) 0.0247(3) Uani 1.000000 .
H12a H -0.0404(11) 0.8446(8) 0.8075(3) 0.033(6) Uiso 1.000000 GR
H12b H 0.0601(8) 0.8500(8) 0.7719(5) 0.021(5) Uiso 1.000000 GR
H12c H -0.0596(11) 0.9201(3) 0.7511(5) 0.030(5) Uiso 1.000000 GR
C13 C 0.25939(16) 1.10609(15) 0.90618(8) 0.0290(3) Uani 1.000000 .
H13 H 0.22251(16) 1.14161(15) 0.93760(8) 0.027(5) Uiso 1.000000 R
C14 C 0.2509(2) 1.20160(18) 0.85827(11) 0.0433(5) Uani 1.000000 .
H14a H 0.2981(13) 1.2723(11) 0.8740(3) 0.054(7) Uiso 1.000000 GR
H14b H 0.1659(12) 1.2245(10) 0.8442(5) 0.050(7) Uiso 1.000000 GR
H14c H 0.2831(14) 1.1686(7) 0.8260(5) 0.040(6) Uiso 1.000000 GR
C15 C 0.39394(18) 1.08168(19) 0.93291(11) 0.0412(5) Uani 1.000000 .
H15a H 0.4355(7) 1.0572(14) 0.9022(4) 0.052(7) Uiso 1.000000 GR
H15b H 0.4004(2) 1.0177(13) 0.9619(6) 0.041(6) Uiso 1.000000 GR
H15c H 0.4316(7) 1.1547(11) 0.9516(7) 0.059(8) Uiso 1.000000 GR
C16 C 0.43395(14) 0.58559(15) 0.78278(7) 0.0242(3) Uani 1.000000 .
H16 H 0.50830(14) 0.53600(15) 0.78320(7) 0.025(5) Uiso 1.000000 R
C17 C 0.32926(17) 0.49887(18) 0.78535(9) 0.0358(4) Uani 1.000000 .
H17a H 0.2558(11) 0.5446(6) 0.7853(7) 0.049(7) Uiso 1.000000 GR
H17b H 0.3496(6) 0.4513(11) 0.8208(6) 0.048(7) Uiso 1.000000 GR
H17c H 0.3160(9) 0.4460(12) 0.7517(6) 0.042(6) Uiso 1.000000 GR
C18 C 0.40733(19) 0.65681(19) 0.72561(8) 0.0364(4) Uani 1.000000 .
H18a H 0.3941(13) 0.6012(7) 0.6926(4) 0.040(6) Uiso 1.000000 GR
H18b H 0.4764(11) 0.7091(12) 0.7240(3) 0.043(6) Uiso 1.000000 GR
H18c H 0.3345(12) 0.7058(12) 0.7238(3) 0.039(6) Uiso 1.000000 GR
C19 C 0.51437(15) 0.57321(15) 0.90884(7) 0.0258(3) Uani 1.000000 .
H19 H 0.43810(15) 0.53181(15) 0.91351(7) 0.033(6) Uiso 1.000000 R
C20 C 0.5636(2) 0.6350(2) 0.96754(8) 0.0394(4) Uani 1.000000 .
H20a H 0.5759(14) 0.5764(9) 0.9982(5) 0.056(8) Uiso 1.000000 GR
H20b H 0.5062(11) 0.6940(13) 0.9745(4) 0.054(8) Uiso 1.000000 GR
H20c H 0.6393(13) 0.6735(14) 0.9665(3) 0.054(8) Uiso 1.000000 GR
C21 C 0.6007(2) 0.4726(2) 0.89866(10) 0.0452(5) Uani 1.000000 .
H21a H 0.6797(12) 0.5067(5) 0.8967(7) 0.057(8) Uiso 1.000000 GR
H21b H 0.5663(9) 0.4320(11) 0.8620(6) 0.058(8) Uiso 1.000000 GR
H21c H 0.6108(12) 0.4149(12) 0.9307(6) 0.048(7) Uiso 1.000000 GR
C22 C 0.59701(13) 0.77493(15) 0.83774(7) 0.0214(3) Uani 1.000000 .
H22 H 0.56560(13) 0.82379(15) 0.80190(7) 0.025(5) Uiso 1.000000 R
C23 C 0.63919(16) 0.86709(16) 0.88643(8) 0.0302(4) Uani 1.000000 .
H23a H 0.6854(13) 0.8276(6) 0.9198(5) 0.043(7) Uiso 1.000000 GR
H23b H 0.5704(9) 0.9044(11) 0.8964(5) 0.056(8) Uiso 1.000000 GR
H23c H 0.6881(13) 0.9263(11) 0.8734(3) 0.038(6) Uiso 1.000000 GR
C24 C 0.70621(15) 0.70555(17) 0.82482(9) 0.0317(4) Uani 1.000000 .
H24a H 0.7596(10) 0.7603(7) 0.8108(6) 0.037(6) Uiso 1.000000 GR
H24b H 0.6780(4) 0.6455(12) 0.7956(6) 0.043(6) Uiso 1.000000 GR
H24c H 0.7494(9) 0.6673(12) 0.8599(5) 0.036(6) Uiso 1.000000 GR


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
Rh H 1.40(2) . ?
Rh Cl 2.4215(7) . ?
Rh B 1.9654(17) . ?
Rh P1 2.3395(6) . ?
Rh P2 2.3375(6) . ?
H B 2.01(2) . ?
B O1 1.422(2) . ?
B O2 1.418(2) . ?
P1 C7 1.8658(17) . ?
P1 C10 1.8510(18) . ?
P1 C13 1.8790(18) . ?
P2 C16 1.8519(17) . ?
P2 C19 1.8606(17) . ?
P2 C22 1.8547(16) . ?
O1 C1 1.3809(18) . ?
O2 C2 1.3862(19) . ?
C1 C2 1.382(2) . ?
C1 C6 1.381(2) . ?
C2 C3 1.382(2) . ?
C3 H3 0.9488 . ?
C3 C4 1.400(3) . ?
C4 H4 0.9485 . ?
C4 C5 1.383(3) . ?
C5 H5 0.9482 . ?
C5 C6 1.396(2) . ?
C6 H6 0.9474 . ?
C7 H7 0.9988 . ?
C7 C8 1.530(2) . ?
C7 C9 1.529(2) . ?
C8 H8a 0.964(12) . ?
C8 H8b 0.963(12) . ?
C8 H8c 0.965(12) . ?
C9 H9a 0.955(12) . ?
C9 H9b 0.955(12) . ?
C9 H9c 0.955(12) . ?
C10 H10 0.9986 . ?
C10 C11 1.536(2) . ?
C10 C12 1.532(2) . ?
C11 H11a 0.965(13) . ?
C11 H11b 0.965(13) . ?
C11 H11c 0.966(13) . ?
C12 H12a 0.943(11) . ?
C12 H12b 0.943(11) . ?
C12 H12c 0.943(11) . ?
C13 H13 0.9989 . ?
C13 C14 1.532(3) . ?
C13 C15 1.531(3) . ?
C14 H14a 0.974(13) . ?
C14 H14b 0.975(13) . ?
C14 H14c 0.976(13) . ?
C15 H15a 0.975(14) . ?
C15 H15b 0.975(14) . ?
C15 H15c 0.974(14) . ?
C16 H16 0.9983 . ?
C16 C17 1.530(2) . ?
C16 C18 1.528(3) . ?
C17 H17a 0.968(13) . ?
C17 H17b 0.969(13) . ?
C17 H17c 0.968(13) . ?
C18 H18a 0.976(13) . ?
C18 H18b 0.976(13) . ?
C18 H18c 0.975(13) . ?
C19 H19 0.9982 . ?
C19 C20 1.530(3) . ?
C19 C21 1.530(3) . ?
C20 H20a 0.957(14) . ?
C20 H20b 0.957(14) . ?
C20 H20c 0.956(14) . ?
C21 H21a 0.974(14) . ?
C21 H21b 0.973(14) . ?
C21 H21c 0.975(14) . ?
C22 H22 0.9984 . ?
C22 C23 1.530(2) . ?
C22 C24 1.532(2) . ?
C23 H23a 0.948(13) . ?
C23 H23b 0.948(13) . ?
C23 H23c 0.948(13) . ?
C24 H24a 0.959(12) . ?
C24 H24b 0.959(12) . ?
C24 H24c 0.959(12) . ?

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
Cl Rh H 151.1(8) . . ?
B Rh H 70.9(8) . . ?
B Rh Cl 137.87(5) . . ?
P1 Rh H 87.5(8) . . ?
P1 Rh Cl 87.644(14) . . ?
P1 Rh B 93.36(5) . . ?
P2 Rh H 88.8(8) . . ?
P2 Rh Cl 92.556(14) . . ?
P2 Rh B 91.41(5) . . ?
P2 Rh P1 172.653(14) . . ?
B H Rh 67.8(8) . . ?
H B Rh 41.3(6) . . ?
O1 B Rh 120.02(11) . . ?
O1 B H 157.3(6) . . ?
O2 B Rh 131.90(12) . . ?
O2 B H 91.9(6) . . ?
O2 B O1 108.08(13) . . ?
C7 P1 Rh 119.72(5) . . ?
C10 P1 Rh 114.25(5) . . ?
C10 P1 C7 105.66(7) . . ?
C13 P1 Rh 110.78(6) . . ?
C13 P1 C7 100.07(8) . . ?
C13 P1 C10 104.49(8) . . ?
C16 P2 Rh 117.48(5) . . ?
C19 P2 Rh 114.55(5) . . ?
C19 P2 C16 102.75(8) . . ?
C22 P2 Rh 107.95(5) . . ?
C22 P2 C16 103.08(7) . . ?
C22 P2 C19 110.36(7) . . ?
C1 O1 B 106.67(12) . . ?
C2 O2 B 106.52(12) . . ?
C2 C1 O1 109.34(13) . . ?
C6 C1 O1 128.37(14) . . ?
C6 C1 C2 122.28(14) . . ?
C1 C2 O2 109.38(13) . . ?
C3 C2 O2 128.63(15) . . ?
C3 C2 C1 121.95(15) . . ?
H3 C3 C2 122.0 . . ?
C4 C3 C2 116.11(16) . . ?
C4 C3 H3 121.89(10) . . ?
H4 C4 C3 119.0 . . ?
C5 C4 C3 121.89(16) . . ?
C5 C4 H4 119.08(10) . . ?
H5 C5 C4 119.3 . . ?
C6 C5 C4 121.43(15) . . ?
C6 C5 H5 119.26(10) . . ?
C5 C6 C1 116.33(15) . . ?
H6 C6 C1 121.8 . . ?
H6 C6 C5 121.84(10) . . ?
H7 C7 P1 106.9 . . ?
C8 C7 P1 114.24(11) . . ?
C8 C7 H7 106.88(9) . . ?
C9 C7 P1 111.72(11) . . ?
C9 C7 H7 106.69(9) . . ?
C9 C7 C8 110.01(14) . . ?
H8a C8 C7 109.5 . . ?
H8b C8 C7 109.2 . . ?
H8b C8 H8a 109.5 . . ?
H8c C8 C7 109.7 . . ?
H8c C8 H8a 109.5 . . ?
H8c C8 H8b 109.4 . . ?
H9a C9 C7 109.6 . . ?
H9b C9 C7 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C7 109.4 . . ?
H9c C9 H9a 109.4 . . ?
H9c C9 H9b 109.5 . . ?
H10 C10 P1 105.7 . . ?
C11 C10 P1 114.45(12) . . ?
C11 C10 H10 105.80(10) . . ?
C12 C10 P1 112.61(11) . . ?
C12 C10 H10 105.61(9) . . ?
C12 C10 C11 111.84(14) . . ?
H11a C11 C10 109.5 . . ?
H11b C11 C10 109.4 . . ?
H11b C11 H11a 109.4 . . ?
H11c C11 C10 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.4 . . ?
H12a C12 C10 109.4 . . ?
H12b C12 C10 109.4 . . ?
H12b C12 H12a 109.4 . . ?
H12c C12 C10 109.7 . . ?
H12c C12 H12a 109.5 . . ?
H12c C12 H12b 109.4 . . ?
H13 C13 P1 107.2 . . ?
C14 C13 P1 115.51(14) . . ?
C14 C13 H13 107.16(11) . . ?
C15 C13 P1 110.46(12) . . ?
C15 C13 H13 107.24(11) . . ?
C15 C13 C14 108.93(17) . . ?
H14a C14 C13 109.7 . . ?
H14b C14 C13 109.4 . . ?
H14b C14 H14a 109.4 . . ?
H14c C14 C13 109.4 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H15a C15 C13 109.5 . . ?
H15b C15 C13 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C13 109.4 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.4 . . ?
H16 C16 P2 107.6 . . ?
C17 C16 P2 110.36(11) . . ?
C17 C16 H16 107.48(10) . . ?
C18 C16 P2 113.05(12) . . ?
C18 C16 H16 107.53(10) . . ?
C18 C16 C17 110.55(15) . . ?
H17a C17 C16 109.4 . . ?
H17b C17 C16 109.5 . . ?
H17b C17 H17a 109.4 . . ?
H17c C17 C16 109.6 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H18a C18 C16 109.6 . . ?
H18b C18 C16 109.4 . . ?
H18b C18 H18a 109.5 . . ?
H18c C18 C16 109.4 . . ?
H18c C18 H18a 109.5 . . ?
H18c C18 H18b 109.4 . . ?
H19 C19 P2 105.3 . . ?
C20 C19 P2 112.39(13) . . ?
C20 C19 H19 105.19(11) . . ?
C21 C19 P2 117.05(13) . . ?
C21 C19 H19 105.51(11) . . ?
C21 C19 C20 110.32(16) . . ?
H20a C20 C19 109.7 . . ?
H20b C20 C19 109.4 . . ?
H20b C20 H20a 109.4 . . ?
H20c C20 C19 109.3 . . ?
H20c C20 H20a 109.6 . . ?
H20c C20 H20b 109.4 . . ?
H21a C21 C19 109.7 . . ?
H21b C21 C19 109.2 . . ?
H21b C21 H21a 109.5 . . ?
H21c C21 C19 109.5 . . ?
H21c C21 H21a 109.5 . . ?
H21c C21 H21b 109.5 . . ?
H22 C22 P2 105.2 . . ?
C23 C22 P2 113.33(11) . . ?
C23 C22 H22 105.13(10) . . ?
C24 C22 P2 116.39(12) . . ?
C24 C22 H22 105.17(10) . . ?
C24 C22 C23 110.46(13) . . ?
H23a C23 C22 109.5 . . ?
H23b C23 C22 109.6 . . ?
H23b C23 H23a 109.3 . . ?
H23c C23 C22 109.4 . . ?
H23c C23 H23a 109.5 . . ?
H23c C23 H23b 109.5 . . ?
H24a C24 C22 109.5 . . ?
H24b C24 C22 109.5 . . ?
H24b C24 H24a 109.4 . . ?
H24c C24 C22 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 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
Rh B O1 C1 -178.83(11) . . . . ?
Rh B O2 C2 179.14(15) . . . . ?
B O1 C1 C2 -1.22(13) . . . . ?
B O1 C1 C6 177.26(12) . . . . ?
B O2 C2 C1 0.58(13) . . . . ?
B O2 C2 C3 -177.06(14) . . . . ?
O1 C1 C2 O2 0.41(13) . . . . ?
O1 C1 C2 C3 178.23(13) . . . . ?
O1 C1 C6 C5 -178.70(16) . . . . ?
O2 C2 C1 C6 -178.18(12) . . . . ?
O2 C2 C3 C4 178.18(19) . . . . ?
C1 C2 C3 C4 0.80(19) . . . . ?
C1 C6 C5 C4 0.67(18) . . . . ?
C2 C3 C4 C5 -0.5(2) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?


_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_SITKUB_anisotropic_cc-pVTZ-DK
_audit_block_doi                 10.5517/ccdc.csd.cc27glfr
_database_code_depnum_ccdc_archive 'CCDC 2069604'
loop_
_audit_author_name
_audit_author_address
'Magdalena Woinska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2020-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C24 H47 B Cl O2 P2 Rh'
_chemical_formula_sum            'C24 H47 B Cl O2 P2 Rh'
_chemical_formula_weight         578.77
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
B 0.00130 0.00070 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Cl 0.14840 0.15850 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
O 0.01060 0.00600 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
P 0.10230 0.09420 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Rh -1.11780 0.91870 19.29570 14.35010 4.73425 1.28918 0.75154 8.21758 25.87490
98.60620 5.32800006866
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.228(3)
_cell_length_b                   11.101(3)
_cell_length_c                   23.414(7)
_cell_angle_alpha                90
_cell_angle_beta                 102.28(4)
_cell_angle_gamma                90
_cell_volume                     2851.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    925
_cell_measurement_theta_min      12.0
_cell_measurement_theta_max      24.6
_exptl_absorpt_coefficient_mu    0.823
_exptl_crystal_description       fragment
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_T_max  0.8192
_exptl_absorpt_process_details   
'SADABS (G.M.Sheldrick,1998); R(int)=0.059 before correction'

_exptl_special_details           
; 
The data collection nominally covered full sphere 
of reciprocal space, by a combination of 5 sets of ω scans;
each set at different φ and/or 2θ angles and each
scan (10 sec exposure) covering 0.3° in ω. 
Crystal to detector distance 4.51 cm.
;
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            33082
_diffrn_reflns_theta_full        29.0620
_diffrn_reflns_theta_max         29.06
_diffrn_reflns_theta_min         1.78
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SMART 1K CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                7021
_reflns_number_total             7624
_reflns_threshold_expression     I>=2u(I)

_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'

_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.4183
_refine_diff_density_min         -0.7581
_refine_diff_density_rms         0.0854
_refine_ls_d_res_high            0.7316
_refine_ls_d_res_low             11.4391
_refine_ls_goodness_of_fit_ref   1.7281
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     703
_refine_ls_number_reflns         7624
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0215
_refine_ls_restrained_S_all      1.7281
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0281
_refine_ls_wR_factor_ref         0.0286
_refine_special_details          
;
Hirshfeld Atom Refinement (HAR):
  .  Aspherical atomic scattering factors obtained from 
     Hirshfeld partitioning of molecular electron density
     derived from molecular wavefunction. Crystal field
     effect is modelled in the course of wavefunction
     calculations by embedding the system in a cluster of
	 Hirshfeld partition derived atomic multipoles for
	 molecules within certain radius from the system or
	 performing wave function calculations for a cluster of
	 molecules surrounding the system. Software used for
	 quantum mechanical calculations: Gaussian16. Software
	 used to partition electron density: HORTON. DiSCaMB
	 library used to obtain aspherical atomic scattering
	 factors.
  .  Level of theory: DFT(B3LYP)/cc-pVTZ-DK 
  .  Cluster of multipoles: radius=8 angstrom
  .  H thermal motions refined anisotropically.
  .  Aspherical atomic scattering factors obtained with the
     DiSCaMB library were applied in a least squares refinement
	 based on Fsqd as implemented in olex2.refine (this is called
	 a DiSCaMB-HAR cycle). The resulting geometry was used to obtain
	 updated aspherical atomic scattering factors to perform a new
	 least squares refinement. DiSCaMB-HAR cycles were repeated until
	 the desired similarity between the structures obtained in two
	 following cycles was achieved (maximum ratio of parameter shift
	 to standard uncertainty < 1).
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Rh Rh 0.311323(7) 0.814888(7) 0.861854(3) 0.01568(2) Uani 1.000000 .
H H 0.3443(12) 0.7892(12) 0.9231(6) 0.041(4) Uani 1.000000 .
Cl Cl 0.32709(2) 0.93355(3) 0.777006(12) 0.02711(6) Uani 1.000000 .
B B 0.21261(10) 0.68043(11) 0.88084(5) 0.0188(2) Uani 1.000000 .
P1 P 0.17689(2) 0.96111(2) 0.882950(12) 0.01876(5) Uani 1.000000 .
P2 P 0.46547(2) 0.68315(2) 0.848420(11) 0.01762(5) Uani 1.000000 .
O1 O 0.10452(6) 0.64526(6) 0.84072(3) 0.02061(15) Uani 1.000000 .
O2 O 0.22711(6) 0.60336(7) 0.93008(3) 0.02315(16) Uani 1.000000 .
C1 C 0.05460(9) 0.55190(9) 0.86615(4) 0.0197(2) Uani 1.000000 .
C2 C 0.12864(9) 0.52618(9) 0.92020(5) 0.0224(2) Uani 1.000000 .
C3 C 0.09922(11) 0.43752(11) 0.95626(6) 0.0320(3) Uani 1.000000 .
H3 H 0.1570(15) 0.4185(13) 0.9992(6) 0.058(5) Uani 1.000000 .
C4 C -0.00956(11) 0.37440(11) 0.93522(6) 0.0336(3) Uani 1.000000 .
H4 H -0.0344(15) 0.3060(14) 0.9625(6) 0.064(5) Uani 1.000000 .
C5 C -0.08360(11) 0.40019(10) 0.88096(5) 0.0279(2) Uani 1.000000 .
H5 H -0.1660(12) 0.3502(12) 0.8674(6) 0.048(4) Uani 1.000000 .
C6 C -0.05310(10) 0.49076(10) 0.84513(5) 0.0234(2) Uani 1.000000 .
H6 H -0.1103(12) 0.5095(13) 0.8024(6) 0.047(4) Uani 1.000000 .
C7 C 0.09982(10) 0.93778(10) 0.94523(5) 0.0237(2) Uani 1.000000 .
H7 H 0.0571(12) 1.0262(12) 0.9500(6) 0.044(4) Uani 1.000000 .
C8 C 0.00054(11) 0.84079(12) 0.93446(5) 0.0281(2) Uani 1.000000 .
H8A H 0.0366(14) 0.7536(14) 0.9324(8) 0.073(6) Uani 1.000000 .
H8B H -0.0689(14) 0.8572(15) 0.8927(6) 0.057(5) Uani 1.000000 .
H8C H -0.0450(13) 0.8392(15) 0.9712(6) 0.058(5) Uani 1.000000 .
C9 C 0.19134(13) 0.91176(14) 1.00217(5) 0.0328(3) Uani 1.000000 .
H9A H 0.1449(13) 0.9058(16) 1.0388(6) 0.060(5) Uani 1.000000 .
H9B H 0.2589(14) 0.9804(15) 1.0140(6) 0.059(5) Uani 1.000000 .
H9C H 0.2389(14) 0.8299(15) 1.0000(6) 0.056(4) Uani 1.000000 .
C10 C 0.05438(10) 1.00352(10) 0.81984(5) 0.0234(2) Uani 1.000000 .
H10 H 0.1064(11) 1.0523(12) 0.7918(5) 0.037(4) Uani 1.000000 .
C11 C -0.04344(13) 1.08686(14) 0.83513(7) 0.0345(3) Uani 1.000000 .
H11A H -0.0958(15) 1.1266(14) 0.7951(6) 0.058(5) Uani 1.000000 .
H11B H -0.0041(15) 1.1592(15) 0.8638(8) 0.070(5) Uani 1.000000 .
H11C H -0.1061(14) 1.0367(13) 0.8562(7) 0.059(5) Uani 1.000000 .
C12 C -0.00180(11) 0.89408(11) 0.78408(5) 0.0252(2) Uani 1.000000 .
H12A H -0.0455(14) 0.8356(14) 0.8093(6) 0.057(4) Uani 1.000000 .
H12B H 0.0678(12) 0.8416(13) 0.7709(5) 0.042(4) Uani 1.000000 .
H12C H -0.0680(13) 0.9208(12) 0.7456(6) 0.045(4) Uani 1.000000 .
C13 C 0.25928(11) 1.10600(10) 0.90622(6) 0.0297(3) Uani 1.000000 .
H13 H 0.2181(13) 1.1455(12) 0.9401(6) 0.048(4) Uani 1.000000 .
C14 C 0.25075(16) 1.20154(14) 0.85834(8) 0.0442(3) Uani 1.000000 .
H14A H 0.3029(17) 1.2776(14) 0.8768(8) 0.089(7) Uani 1.000000 .
H14B H 0.1594(16) 1.2313(14) 0.8392(8) 0.078(6) Uani 1.000000 .
H14C H 0.2882(15) 1.1673(14) 0.8220(7) 0.061(5) Uani 1.000000 .
C15 C 0.39388(13) 1.08196(15) 0.93298(8) 0.0426(3) Uani 1.000000 .
H15A H 0.4433(14) 1.0562(16) 0.8998(8) 0.068(5) Uani 1.000000 .
H15B H 0.4084(15) 1.0107(15) 0.9656(7) 0.065(5) Uani 1.000000 .
H15C H 0.4379(15) 1.1642(15) 0.9517(8) 0.088(7) Uani 1.000000 .
C16 C 0.43391(10) 0.58549(10) 0.78284(5) 0.0246(2) Uani 1.000000 .
H16 H 0.5149(12) 0.5311(12) 0.7835(6) 0.041(4) Uani 1.000000 .
C17 C 0.32939(13) 0.49914(13) 0.78532(7) 0.0363(3) Uani 1.000000 .
H17A H 0.2445(14) 0.5470(16) 0.7829(8) 0.077(6) Uani 1.000000 .
H17B H 0.3434(17) 0.4443(16) 0.8230(7) 0.074(6) Uani 1.000000 .
H17C H 0.3085(14) 0.4407(14) 0.7459(6) 0.061(5) Uani 1.000000 .
C18 C 0.40726(15) 0.65674(15) 0.72552(6) 0.0374(3) Uani 1.000000 .
H18A H 0.3897(15) 0.5943(14) 0.6892(6) 0.065(5) Uani 1.000000 .
H18B H 0.4810(17) 0.7151(16) 0.7213(6) 0.075(6) Uani 1.000000 .
H18C H 0.3264(15) 0.7100(15) 0.7227(6) 0.061(5) Uani 1.000000 .
C19 C 0.51430(11) 0.57311(11) 0.90877(5) 0.0270(2) Uani 1.000000 .
H19 H 0.4308(14) 0.5320(14) 0.9103(6) 0.060(5) Uani 1.000000 .
C20 C 0.56334(16) 0.63481(15) 0.96752(6) 0.0400(3) Uani 1.000000 .
H20A H 0.5798(15) 0.5701(16) 1.0031(6) 0.075(6) Uani 1.000000 .
H20B H 0.4995(16) 0.7046(16) 0.9773(6) 0.077(6) Uani 1.000000 .
H20C H 0.6509(19) 0.6719(18) 0.9661(7) 0.088(6) Uani 1.000000 .
C21 C 0.60076(17) 0.47300(16) 0.89881(8) 0.0463(4) Uani 1.000000 .
H21A H 0.6882(17) 0.5080(17) 0.8959(9) 0.092(8) Uani 1.000000 .
H21B H 0.5668(19) 0.4264(18) 0.8598(9) 0.088(7) Uani 1.000000 .
H21C H 0.6167(16) 0.4105(14) 0.9357(7) 0.070(6) Uani 1.000000 .
C22 C 0.59703(9) 0.77485(10) 0.83778(5) 0.0220(2) Uani 1.000000 .
H22 H 0.5552(11) 0.8270(13) 0.7986(5) 0.041(4) Uani 1.000000 .
C23 C 0.63908(12) 0.86709(12) 0.88636(6) 0.0310(3) Uani 1.000000 .
H23A H 0.6943(15) 0.8275(15) 0.9249(7) 0.065(5) Uani 1.000000 .
H23B H 0.5639(15) 0.9107(16) 0.8970(8) 0.089(7) Uani 1.000000 .
H23C H 0.6961(14) 0.9339(14) 0.8727(7) 0.064(5) Uani 1.000000 .
C24 C 0.70607(11) 0.70578(13) 0.82474(7) 0.0326(3) Uani 1.000000 .
H24A H 0.7685(13) 0.7703(13) 0.8092(7) 0.055(5) Uani 1.000000 .
H24B H 0.6792(14) 0.6396(16) 0.7918(8) 0.075(6) Uani 1.000000 .
H24C H 0.7576(14) 0.6629(16) 0.8631(7) 0.065(5) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Rh H 1.433(13) . ?
Rh Cl 2.4213(6) . ?
Rh B 1.9656(12) . ?
Rh P1 2.3397(5) . ?
Rh P2 2.3377(5) . ?
B O1 1.4223(14) . ?
B O2 1.4170(13) . ?
P1 C7 1.8652(12) . ?
P1 C10 1.8527(14) . ?
P1 C13 1.8776(12) . ?
P2 C16 1.8512(12) . ?
P2 C19 1.8601(12) . ?
P2 C22 1.8538(11) . ?
O1 C1 1.3729(12) . ?
O2 C2 1.3789(12) . ?
C1 C2 1.3881(15) . ?
C1 C6 1.3827(15) . ?
C2 C3 1.3817(15) . ?
C3 H3 1.095(14) . ?
C3 C4 1.4034(17) . ?
C4 H4 1.067(14) . ?
C4 C5 1.3920(18) . ?
C5 H5 1.068(13) . ?
C5 C6 1.3980(16) . ?
C6 H6 1.089(13) . ?
C7 H7 1.108(13) . ?
C7 C8 1.5317(16) . ?
C7 C9 1.5278(18) . ?
C8 H8A 1.054(15) . ?
C8 H8B 1.128(14) . ?
C8 H8C 1.089(13) . ?
C9 H9A 1.096(13) . ?
C9 H9B 1.069(15) . ?
C9 H9C 1.060(15) . ?
C10 H10 1.108(12) . ?
C10 C11 1.5355(16) . ?
C10 C12 1.5330(16) . ?
C11 H11A 1.089(14) . ?
C11 H11B 1.079(16) . ?
C11 H11C 1.094(14) . ?
C12 H12A 1.064(15) . ?
C12 H12B 1.072(13) . ?
C12 H12C 1.081(14) . ?
C13 H13 1.093(13) . ?
C13 C14 1.5313(19) . ?
C13 C15 1.5314(19) . ?
C14 H14A 1.065(16) . ?
C14 H14B 1.081(16) . ?
C14 H14C 1.095(16) . ?
C15 H15A 1.085(16) . ?
C15 H15B 1.088(16) . ?
C15 H15C 1.085(15) . ?
C16 H16 1.089(13) . ?
C16 C17 1.5259(16) . ?
C16 C18 1.5316(18) . ?
C17 H17A 1.082(15) . ?
C17 H17B 1.056(15) . ?
C17 H17C 1.112(13) . ?
C18 H18A 1.081(14) . ?
C18 H18B 1.072(17) . ?
C18 H18C 1.074(15) . ?
C19 H19 1.050(15) . ?
C19 C20 1.5304(19) . ?
C19 C21 1.5259(18) . ?
C20 H20A 1.085(14) . ?
C20 H20B 1.113(16) . ?
C20 H20C 1.07(2) . ?
C21 H21A 1.071(19) . ?
C21 H21B 1.048(19) . ?
C21 H21C 1.092(14) . ?
C22 H22 1.103(12) . ?
C22 C23 1.5286(16) . ?
C22 C24 1.5294(16) . ?
C23 H23A 1.074(15) . ?
C23 H23B 1.048(16) . ?
C23 H23C 1.072(15) . ?
C24 H24A 1.117(14) . ?
C24 H24B 1.062(15) . ?
C24 H24C 1.072(16) . ?

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
Cl Rh H 151.9(5) . . ?
B Rh H 70.1(5) . . ?
B Rh Cl 137.89(3) . . ?
P1 Rh H 88.1(5) . . ?
P1 Rh Cl 87.641(9) . . ?
P1 Rh B 93.38(3) . . ?
P2 Rh H 88.2(5) . . ?
P2 Rh Cl 92.550(9) . . ?
P2 Rh B 91.41(3) . . ?
P2 Rh P1 172.641(9) . . ?
O1 B Rh 120.13(7) . . ?
O2 B Rh 132.05(8) . . ?
O2 B O1 107.81(9) . . ?
C7 P1 Rh 119.74(4) . . ?
C10 P1 Rh 114.25(4) . . ?
C10 P1 C7 105.65(5) . . ?
C13 P1 Rh 110.82(4) . . ?
C13 P1 C7 100.02(5) . . ?
C13 P1 C10 104.49(5) . . ?
C16 P2 Rh 117.47(4) . . ?
C19 P2 Rh 114.56(4) . . ?
C19 P2 C16 102.65(5) . . ?
C22 P2 Rh 107.97(4) . . ?
C22 P2 C16 103.15(5) . . ?
C22 P2 C19 110.38(5) . . ?
C1 O1 B 106.89(8) . . ?
C2 O2 B 106.82(8) . . ?
C2 C1 O1 109.27(8) . . ?
C6 C1 O1 128.54(9) . . ?
C6 C1 C2 122.16(10) . . ?
C1 C2 O2 109.18(8) . . ?
C3 C2 O2 128.86(10) . . ?
C3 C2 C1 121.94(10) . . ?
H3 C3 C2 121.8(8) . . ?
C4 C3 C2 116.39(11) . . ?
C4 C3 H3 121.8(8) . . ?
H4 C4 C3 117.6(9) . . ?
C5 C4 C3 121.60(11) . . ?
C5 C4 H4 120.8(9) . . ?
H5 C5 C4 118.4(7) . . ?
C6 C5 C4 121.38(11) . . ?
C6 C5 H5 120.2(7) . . ?
C5 C6 C1 116.54(11) . . ?
H6 C6 C1 122.3(8) . . ?
H6 C6 C5 121.2(8) . . ?
H7 C7 P1 103.8(7) . . ?
C8 C7 P1 114.28(8) . . ?
C8 C7 H7 108.9(7) . . ?
C9 C7 P1 111.76(8) . . ?
C9 C7 H7 107.7(7) . . ?
C9 C7 C8 109.98(10) . . ?
H8A C8 C7 112.3(9) . . ?
H8B C8 C7 112.0(7) . . ?
H8B C8 H8A 108.1(12) . . ?
H8C C8 C7 109.2(8) . . ?
H8C C8 H8A 105.7(12) . . ?
H8C C8 H8B 109.5(10) . . ?
H9A C9 C7 110.5(8) . . ?
H9B C9 C7 113.6(8) . . ?
H9B C9 H9A 105.6(11) . . ?
H9C C9 C7 111.9(8) . . ?
H9C C9 H9A 108.3(12) . . ?
H9C C9 H9B 106.6(12) . . ?
H10 C10 P1 101.6(6) . . ?
C11 C10 P1 114.44(9) . . ?
C11 C10 H10 109.7(7) . . ?
C12 C10 P1 112.56(8) . . ?
C12 C10 H10 105.7(7) . . ?
C12 C10 C11 111.91(10) . . ?
H11A C11 C10 109.0(8) . . ?
H11B C11 C10 112.0(8) . . ?
H11B C11 H11A 108.0(12) . . ?
H11C C11 C10 111.0(7) . . ?
H11C C11 H11A 108.3(12) . . ?
H11C C11 H11B 108.4(13) . . ?
H12A C12 C10 111.4(8) . . ?
H12B C12 C10 110.3(7) . . ?
H12B C12 H12A 106.2(11) . . ?
H12C C12 C10 111.6(7) . . ?
H12C C12 H12A 108.3(11) . . ?
H12C C12 H12B 108.9(10) . . ?
H13 C13 P1 107.2(7) . . ?
C14 C13 P1 115.51(10) . . ?
C14 C13 H13 106.5(8) . . ?
C15 C13 P1 110.60(9) . . ?
C15 C13 H13 107.8(7) . . ?
C15 C13 C14 108.83(12) . . ?
H14A C14 C13 107.9(10) . . ?
H14B C14 C13 115.0(9) . . ?
H14B C14 H14A 108.5(13) . . ?
H14C C14 C13 110.7(9) . . ?
H14C C14 H14A 108.8(13) . . ?
H14C C14 H14B 105.7(13) . . ?
H15A C15 C13 111.3(9) . . ?
H15B C15 C13 113.7(9) . . ?
H15B C15 H15A 106.8(13) . . ?
H15C C15 C13 110.1(9) . . ?
H15C C15 H15A 104.6(13) . . ?
H15C C15 H15B 109.9(13) . . ?
H16 C16 P2 107.5(7) . . ?
C17 C16 P2 110.46(8) . . ?
C17 C16 H16 107.4(7) . . ?
C18 C16 P2 113.06(9) . . ?
C18 C16 H16 107.8(7) . . ?
C18 C16 C17 110.44(11) . . ?
H17A C17 C16 111.5(9) . . ?
H17B C17 C16 114.5(10) . . ?
H17B C17 H17A 107.4(13) . . ?
H17C C17 C16 111.3(8) . . ?
H17C C17 H17A 102.4(11) . . ?
H17C C17 H17B 108.9(13) . . ?
H18A C18 C16 109.1(9) . . ?
H18B C18 C16 112.4(8) . . ?
H18B C18 H18A 109.3(12) . . ?
H18C C18 C16 110.1(9) . . ?
H18C C18 H18A 107.1(12) . . ?
H18C C18 H18B 108.7(14) . . ?
H19 C19 P2 101.0(8) . . ?
C20 C19 P2 112.36(9) . . ?
C20 C19 H19 108.4(9) . . ?
C21 C19 P2 117.16(9) . . ?
C21 C19 H19 106.9(9) . . ?
C21 C19 C20 110.14(12) . . ?
H20A C20 C19 111.3(9) . . ?
H20B C20 C19 111.9(8) . . ?
H20B C20 H20A 108.3(12) . . ?
H20C C20 C19 107.5(10) . . ?
H20C C20 H20A 105.7(12) . . ?
H20C C20 H20B 112.0(15) . . ?
H21A C21 C19 111.5(10) . . ?
H21B C21 C19 111.5(10) . . ?
H21B C21 H21A 107.0(15) . . ?
H21C C21 C19 110.2(9) . . ?
H21C C21 H21A 106.4(13) . . ?
H21C C21 H21B 110.1(15) . . ?
H22 C22 P2 101.0(7) . . ?
C23 C22 P2 113.37(8) . . ?
C23 C22 H22 106.1(8) . . ?
C24 C22 P2 116.50(8) . . ?
C24 C22 H22 108.3(7) . . ?
C24 C22 C23 110.53(10) . . ?
H23A C23 C22 112.5(9) . . ?
H23B C23 C22 110.4(9) . . ?
H23B C23 H23A 109.8(14) . . ?
H23C C23 C22 110.5(9) . . ?
H23C C23 H23A 105.1(11) . . ?
H23C C23 H23B 108.3(13) . . ?
H24A C24 C22 109.2(8) . . ?
H24B C24 C22 112.1(8) . . ?
H24B C24 H24A 107.9(12) . . ?
H24C C24 C22 111.6(9) . . ?
H24C C24 H24A 107.2(11) . . ?
H24C C24 H24B 108.8(14) . . ?

_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_QOSZON_H1H2isotropic_cc-pVTZ
_database_code_depnum_ccdc_archive 'CCDC 2044022'
loop_
_audit_author_name
_audit_author_address
'Magdalena Woinska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2021-03-07 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2020-10-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
Dicarbonyl-cis-dihydrido-trans-bis(triphenylphosphite-O)-iron(ii)
;
_chemical_formula_moiety         'C38 H32 Fe O8 P2'
_chemical_formula_sum            'C38 H32 Fe O8 P2'
_chemical_formula_weight         734.47
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.00350 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Fe 0.35820 0.84930 11.76950 7.35730 3.52220 2.30450 4.76110 0.30720 15.35350
76.88050 1.03690004349
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
O 0.01160 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
P 0.10430 0.09670 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.6397(12)
_cell_length_b                   10.4410(13)
_cell_length_c                   18.381(2)
_cell_angle_alpha                102.148(15)
_cell_angle_beta                 94.667(15)
_cell_angle_gamma                107.402(14)
_cell_volume                     1705.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5000
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      52.1
_exptl_absorpt_coefficient_mu    0.590
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.4305
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             761.4933
_exptl_special_details           
;
Melting point range 365-366K
;
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16806
_diffrn_reflns_theta_full        26.0871
_diffrn_reflns_theta_max         26.09
_diffrn_reflns_theta_min         2.11
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.9192
_diffrn_measured_fraction_theta_max 0.9192
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation en phi'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          
;
The study was carried out at room temperature,in the range 283-303K
;
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              -12
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                5084
_reflns_number_total             6202
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.2256
_refine_diff_density_min         -0.2408
_refine_diff_density_rms         0.0502
_refine_ls_d_res_high            0.8081
_refine_ls_d_res_low             9.6548
_refine_ls_goodness_of_fit_ref   0.9683
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     720
_refine_ls_number_reflns         6202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0187
_refine_ls_restrained_S_all      0.9683
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0169P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0389
_refine_special_details          
;
Hirshfeld Atom Refinement (HAR):
  .  Aspherical atomic scattering factors obtained from 
     Hirshfeld partitioning of molecular electron density
     derived from molecular wavefunction. Crystal field
     effect is modelled in the course of wavefunction
     calculations by embedding the system in a cluster of
	 Hirshfeld partition derived atomic multipoles for
	 molecules within certain radius from the system or
	 performing wave function calculations for a cluster of
	 molecules surrounding the system. Software used for
	 quantum mechanical calculations: Gaussian16. Software
	 used to partition electron density: HORTON. DiSCaMB
	 library used to obtain aspherical atomic scattering
	 factors.
  .  Level of theory: DFT(B3LYP)/cc-pVTZ 
  .  Cluster of multipoles: radius=8 angstrom
  .  H thermal motions refined anisotropically except H1 and H2
     which were refined isotropically.
  .  Aspherical atomic scattering factors obtained with the
     DiSCaMB library were applied in a least squares refinement
	 based on Fsqd as implemented in olex2.refine (this is called
	 a DiSCaMB-HAR cycle). The resulting geometry was used to obtain
	 updated aspherical atomic scattering factors to perform a new
	 least squares refinement. DiSCaMB-HAR cycles were repeated until
	 the desired similarity between the structures obtained in two
	 following cycles was achieved (maximum ratio of parameter shift
	 to standard uncertainty < 1).
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Fe Fe 0.531706(16) 0.836465(18) 0.270686(8) 0.01840(5) Uani 1.000000 .
P1 P 0.35094(3) 0.72595(3) 0.185423(15) 0.01831(7) Uani 1.000000 .
P2 P 0.72502(3) 1.00382(3) 0.322145(15) 0.01822(7) Uani 1.000000 .
O1 O 0.30691(8) 0.79742(8) 0.12205(4) 0.02461(19) Uani 1.000000 .
O2 O 0.37099(8) 0.59219(9) 0.13040(4) 0.02292(18) Uani 1.000000 .
O3 O 0.18567(8) 0.66714(9) 0.20474(4) 0.02359(18) Uani 1.000000 .
O4 O 0.71935(8) 1.12335(9) 0.39185(4) 0.02468(18) Uani 1.000000 .
O5 O 0.84518(8) 0.95254(9) 0.36178(4) 0.02366(18) Uani 1.000000 .
O6 O 0.82087(8) 1.10486(9) 0.27664(4) 0.02493(19) Uani 1.000000 .
O7 O 0.40860(11) 0.81932(13) 0.41023(5) 0.0553(3) Uani 1.000000 .
O8 O 0.67920(10) 0.62715(11) 0.25559(6) 0.0418(2) Uani 1.000000 .
C1 C 0.32782(11) 0.93698(12) 0.13015(6) 0.0196(2) Uani 1.000000 .
C2 C 0.22447(14) 0.99265(15) 0.15933(6) 0.0271(3) Uani 1.000000 .
C3 C 0.23787(16) 1.12936(16) 0.15993(7) 0.0350(3) Uani 1.000000 .
C4 C 0.35467(15) 1.20911(16) 0.13206(8) 0.0357(3) Uani 1.000000 .
C5 C 0.45838(14) 1.15165(15) 0.10376(8) 0.0328(3) Uani 1.000000 .
C6 C 0.44562(13) 1.01500(14) 0.10270(7) 0.0259(3) Uani 1.000000 .
C7 C 0.29356(12) 0.53195(12) 0.05770(6) 0.0215(2) Uani 1.000000 .
C8 C 0.36319(15) 0.56782(15) -0.00194(7) 0.0306(3) Uani 1.000000 .
C9 C 0.28953(16) 0.50538(15) -0.07509(8) 0.0371(3) Uani 1.000000 .
C10 C 0.14814(15) 0.40977(15) -0.08815(7) 0.0355(3) Uani 1.000000 .
C11 C 0.08156(15) 0.37553(15) -0.02755(7) 0.0353(3) Uani 1.000000 .
C12 C 0.15452(13) 0.43569(14) 0.04596(8) 0.0289(3) Uani 1.000000 .
C13 C 0.14882(11) 0.58918(12) 0.25704(6) 0.0212(2) Uani 1.000000 .
C14 C 0.03546(13) 0.60736(16) 0.29570(7) 0.0300(3) Uani 1.000000 .
C15 C -0.01094(15) 0.52845(16) 0.34675(8) 0.0371(3) Uani 1.000000 .
C16 C 0.05551(14) 0.43230(16) 0.35967(7) 0.0347(3) Uani 1.000000 .
C17 C 0.16845(14) 0.41494(15) 0.32059(7) 0.0321(3) Uani 1.000000 .
C18 C 0.21576(13) 0.49277(14) 0.26871(7) 0.0269(3) Uani 1.000000 .
C19 C 0.67146(11) 1.23483(12) 0.38978(6) 0.0212(2) Uani 1.000000 .
C20 C 0.70017(13) 1.33299(13) 0.45797(7) 0.0261(3) Uani 1.000000 .
C21 C 0.65349(14) 1.44774(15) 0.46206(8) 0.0321(3) Uani 1.000000 .
C22 C 0.57923(15) 1.46460(16) 0.39850(8) 0.0335(3) Uani 1.000000 .
C23 C 0.55262(14) 1.36614(14) 0.33058(8) 0.0299(3) Uani 1.000000 .
C24 C 0.59875(12) 1.25054(14) 0.32548(7) 0.0257(3) Uani 1.000000 .
C25 C 0.98953(12) 1.03522(13) 0.39224(6) 0.0231(3) Uani 1.000000 .
C26 C 1.09992(14) 1.01471(16) 0.35248(8) 0.0342(3) Uani 1.000000 .
C27 C 1.24567(16) 1.08613(18) 0.38426(10) 0.0455(4) Uani 1.000000 .
C28 C 1.27971(15) 1.17632(16) 0.45515(9) 0.0441(4) Uani 1.000000 .
C29 C 1.16710(15) 1.19612(16) 0.49419(9) 0.0374(3) Uani 1.000000 .
C30 C 1.02044(14) 1.12555(14) 0.46285(7) 0.0284(3) Uani 1.000000 .
C31 C 0.82800(11) 1.08532(13) 0.20074(6) 0.0201(2) Uani 1.000000 .
C32 C 0.83574(12) 0.96236(14) 0.15673(7) 0.0243(3) Uani 1.000000 .
C33 C 0.84582(13) 0.95257(17) 0.08082(7) 0.0305(3) Uani 1.000000 .
C34 C 0.85001(13) 1.06361(16) 0.04959(7) 0.0318(3) Uani 1.000000 .
C35 C 0.84398(13) 1.18628(16) 0.09477(7) 0.0295(3) Uani 1.000000 .
C36 C 0.83330(12) 1.19796(15) 0.17086(7) 0.0252(3) Uani 1.000000 .
C37 C 0.45608(13) 0.82302(14) 0.35557(7) 0.0311(3) Uani 1.000000 .
C38 C 0.61926(12) 0.70737(14) 0.26260(6) 0.0263(3) Uani 1.000000 .
H1 H 0.4669(16) 0.9521(17) 0.2685(8) 0.040(4) Uiso 1.000000 .
H2 H 0.5862(16) 0.8741(17) 0.2011(8) 0.042(4) Uiso 1.000000 .
H3 H 0.1340(18) 0.9283(19) 0.1803(10) 0.061(5) Uani 1.000000 .
H4 H 0.155(2) 1.175(2) 0.1819(11) 0.069(6) Uani 1.000000 .
H5 H 0.3637(18) 1.315(2) 0.1308(12) 0.071(6) Uani 1.000000 .
H6 H 0.5511(18) 1.215(2) 0.0814(12) 0.071(6) Uani 1.000000 .
H7 H 0.5259(19) 0.970(2) 0.0791(10) 0.059(5) Uani 1.000000 .
H8 H 0.4757(18) 0.6450(19) 0.0108(9) 0.059(5) Uani 1.000000 .
H9 H 0.342(2) 0.529(2) -0.1230(9) 0.078(6) Uani 1.000000 .
H10 H 0.093(2) 0.364(2) -0.1457(8) 0.068(6) Uani 1.000000 .
H11 H -0.0291(19) 0.300(2) -0.0383(10) 0.081(7) Uani 1.000000 .
H12 H 0.1058(17) 0.4076(19) 0.0928(9) 0.057(5) Uani 1.000000 .
H13 H -0.013(2) 0.684(2) 0.2853(11) 0.065(5) Uani 1.000000 .
H14 H -0.1008(19) 0.540(2) 0.3766(10) 0.065(6) Uani 1.000000 .
H15 H 0.017(2) 0.370(2) 0.4001(11) 0.071(6) Uani 1.000000 .
H16 H 0.2210(19) 0.3386(19) 0.3293(10) 0.058(5) Uani 1.000000 .
H17 H 0.3004(17) 0.4762(19) 0.2358(9) 0.052(5) Uani 1.000000 .
H18 H 0.7608(17) 1.3171(17) 0.5067(8) 0.042(4) Uani 1.000000 .
H19 H 0.676(2) 1.522(2) 0.5158(9) 0.067(6) Uani 1.000000 .
H20 H 0.5448(19) 1.555(2) 0.4026(10) 0.064(5) Uani 1.000000 .
H21 H 0.4945(18) 1.3782(17) 0.2805(9) 0.051(5) Uani 1.000000 .
H22 H 0.5738(18) 1.1748(17) 0.2709(8) 0.051(5) Uani 1.000000 .
H23 H 1.0700(19) 0.940(2) 0.2974(10) 0.063(5) Uani 1.000000 .
H24 H 1.3315(19) 1.070(2) 0.3523(14) 0.091(8) Uani 1.000000 .
H25 H 1.3968(18) 1.230(2) 0.4809(12) 0.075(6) Uani 1.000000 .
H26 H 1.1928(18) 1.2668(19) 0.5506(10) 0.061(5) Uani 1.000000 .
H27 H 0.9331(17) 1.1421(18) 0.4933(8) 0.048(5) Uani 1.000000 .
H28 H 0.8319(17) 0.8721(18) 0.1805(10) 0.051(5) Uani 1.000000 .
H29 H 0.849(2) 0.854(2) 0.0458(9) 0.064(5) Uani 1.000000 .
H30 H 0.8555(18) 1.055(2) -0.0097(9) 0.059(5) Uani 1.000000 .
H31 H 0.8457(19) 1.272(2) 0.0703(10) 0.060(5) Uani 1.000000 .
H32 H 0.8273(18) 1.2950(18) 0.2060(9) 0.047(5) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe P1 2.1014(6) . ?
Fe P2 2.1190(6) . ?
Fe C37 1.7894(13) . ?
Fe C38 1.7798(14) . ?
Fe H1 1.522(15) . ?
Fe H2 1.505(14) . ?
P1 O1 1.6028(8) . ?
P1 O2 1.6154(9) . ?
P1 O3 1.6248(8) . ?
P2 O4 1.6067(9) . ?
P2 O5 1.5990(8) . ?
P2 O6 1.6064(8) . ?
O1 C1 1.3835(14) . ?
O2 C7 1.3934(13) . ?
O3 C13 1.3874(13) . ?
O4 C19 1.3808(15) . ?
O5 C25 1.3950(13) . ?
O6 C31 1.3773(13) . ?
O7 C37 1.1405(15) . ?
O8 C38 1.1438(16) . ?
C1 C2 1.3857(17) . ?
C1 C6 1.3858(16) . ?
C2 C3 1.392(2) . ?
C2 H3 1.083(17) . ?
C3 C4 1.391(2) . ?
C3 H4 1.108(18) . ?
C4 C5 1.394(2) . ?
C4 H5 1.093(18) . ?
C5 C6 1.3908(19) . ?
C5 H6 1.109(16) . ?
C6 H7 1.096(17) . ?
C7 C8 1.3909(17) . ?
C7 C12 1.3816(17) . ?
C8 C9 1.3913(18) . ?
C8 H8 1.112(15) . ?
C9 C10 1.394(2) . ?
C9 H9 1.087(18) . ?
C10 C11 1.388(2) . ?
C10 H10 1.084(14) . ?
C11 C12 1.3924(18) . ?
C11 H11 1.093(17) . ?
C12 H12 1.067(16) . ?
C13 C14 1.3888(17) . ?
C13 C18 1.3902(17) . ?
C14 C15 1.3902(19) . ?
C14 H13 1.076(18) . ?
C15 C16 1.391(2) . ?
C15 H14 1.085(17) . ?
C16 C17 1.387(2) . ?
C16 H15 1.105(17) . ?
C17 C18 1.3975(18) . ?
C17 H16 1.095(16) . ?
C18 H17 1.087(15) . ?
C19 C20 1.3897(17) . ?
C19 C24 1.3895(16) . ?
C20 C21 1.391(2) . ?
C20 H18 1.098(14) . ?
C21 C22 1.391(2) . ?
C21 H19 1.082(17) . ?
C22 C23 1.390(2) . ?
C22 H20 1.085(18) . ?
C23 C24 1.3941(19) . ?
C23 H21 1.089(14) . ?
C24 H22 1.097(16) . ?
C25 C26 1.3817(18) . ?
C25 C30 1.3844(18) . ?
C26 C27 1.3884(19) . ?
C26 H23 1.095(18) . ?
C27 C28 1.386(2) . ?
C27 H24 1.09(2) . ?
C28 C29 1.391(2) . ?
C28 H25 1.111(16) . ?
C29 C30 1.3925(18) . ?
C29 H26 1.099(17) . ?
C30 H27 1.084(16) . ?
C31 C32 1.3922(18) . ?
C31 C36 1.3884(17) . ?
C32 C33 1.3909(17) . ?
C32 H28 1.112(16) . ?
C33 C34 1.390(2) . ?
C33 H29 1.101(18) . ?
C34 C35 1.392(2) . ?
C34 H30 1.082(15) . ?
C35 C36 1.3931(17) . ?
C35 H31 1.080(16) . ?
C36 H32 1.101(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Fe P1 154.358(14) . . ?
C37 Fe P1 103.49(4) . . ?
C37 Fe P2 95.98(4) . . ?
C38 Fe P1 97.49(4) . . ?
C38 Fe P2 95.06(4) . . ?
C38 Fe C37 100.75(6) . . ?
H1 Fe P1 81.4(6) . . ?
H1 Fe P2 83.1(6) . . ?
H1 Fe C37 87.1(6) . . ?
H1 Fe C38 172.1(6) . . ?
H2 Fe P1 76.7(6) . . ?
H2 Fe P2 80.8(6) . . ?
H2 Fe C37 168.2(6) . . ?
H2 Fe C38 90.9(6) . . ?
H2 Fe H1 81.3(8) . . ?
O1 P1 Fe 120.13(3) . . ?
O2 P1 Fe 113.87(3) . . ?
O2 P1 O1 98.14(4) . . ?
O3 P1 Fe 121.61(3) . . ?
O3 P1 O1 95.80(4) . . ?
O3 P1 O2 103.26(4) . . ?
O4 P2 Fe 120.23(3) . . ?
O5 P2 Fe 111.54(3) . . ?
O5 P2 O4 99.04(4) . . ?
O6 P2 Fe 123.05(3) . . ?
O6 P2 O4 96.63(4) . . ?
O6 P2 O5 102.44(4) . . ?
C1 O1 P1 126.74(6) . . ?
C7 O2 P1 123.53(7) . . ?
C13 O3 P1 124.41(7) . . ?
C19 O4 P2 127.96(7) . . ?
C25 O5 P2 124.91(8) . . ?
C31 O6 P2 130.38(7) . . ?
C2 C1 O1 119.56(10) . . ?
C6 C1 O1 118.69(11) . . ?
C6 C1 C2 121.51(12) . . ?
C3 C2 C1 119.26(13) . . ?
H3 C2 C1 119.3(10) . . ?
H3 C2 C3 121.4(10) . . ?
C4 C3 C2 120.12(14) . . ?
H4 C3 C2 120.4(11) . . ?
H4 C3 C4 119.5(11) . . ?
C5 C4 C3 119.73(14) . . ?
H5 C4 C3 120.4(10) . . ?
H5 C4 C5 119.9(11) . . ?
C6 C5 C4 120.55(13) . . ?
H6 C5 C4 119.6(10) . . ?
H6 C5 C6 119.9(10) . . ?
C5 C6 C1 118.82(13) . . ?
H7 C6 C1 120.9(9) . . ?
H7 C6 C5 120.2(9) . . ?
C8 C7 O2 117.83(10) . . ?
C12 C7 O2 120.41(11) . . ?
C12 C7 C8 121.71(11) . . ?
C9 C8 C7 118.70(12) . . ?
H8 C8 C7 118.6(8) . . ?
H8 C8 C9 122.7(8) . . ?
C10 C9 C8 120.52(13) . . ?
H9 C9 C8 120.6(10) . . ?
H9 C9 C10 118.9(10) . . ?
C11 C10 C9 119.53(12) . . ?
H10 C10 C9 118.9(11) . . ?
H10 C10 C11 121.6(11) . . ?
C12 C11 C10 120.67(13) . . ?
H11 C11 C10 119.0(9) . . ?
H11 C11 C12 120.3(10) . . ?
C11 C12 C7 118.86(13) . . ?
H12 C12 C7 119.9(9) . . ?
H12 C12 C11 121.3(9) . . ?
C14 C13 O3 116.52(11) . . ?
C18 C13 O3 122.72(10) . . ?
C18 C13 C14 120.70(11) . . ?
C15 C14 C13 119.49(14) . . ?
H13 C14 C13 118.3(10) . . ?
H13 C14 C15 122.2(10) . . ?
C16 C15 C14 120.67(14) . . ?
H14 C15 C14 120.4(10) . . ?
H14 C15 C16 118.9(10) . . ?
C17 C16 C15 119.29(13) . . ?
H15 C16 C15 119.7(10) . . ?
H15 C16 C17 121.1(10) . . ?
C18 C17 C16 120.77(14) . . ?
H16 C17 C16 120.4(9) . . ?
H16 C17 C18 118.8(9) . . ?
C17 C18 C13 119.09(12) . . ?
H17 C18 C13 119.6(9) . . ?
H17 C18 C17 121.2(9) . . ?
C20 C19 O4 115.03(10) . . ?
C24 C19 O4 123.91(11) . . ?
C24 C19 C20 121.06(12) . . ?
C21 C20 C19 119.39(12) . . ?
H18 C20 C19 118.1(8) . . ?
H18 C20 C21 122.5(8) . . ?
C22 C21 C20 120.40(13) . . ?
H19 C21 C20 118.2(10) . . ?
H19 C21 C22 121.4(11) . . ?
C23 C22 C21 119.48(14) . . ?
H20 C22 C21 119.4(10) . . ?
H20 C22 C23 121.2(10) . . ?
C24 C23 C22 120.86(13) . . ?
H21 C23 C22 120.1(9) . . ?
H21 C23 C24 119.0(9) . . ?
C23 C24 C19 118.80(12) . . ?
H22 C24 C19 122.9(9) . . ?
H22 C24 C23 118.3(9) . . ?
C26 C25 O5 117.61(11) . . ?
C30 C25 O5 120.45(11) . . ?
C30 C25 C26 121.71(11) . . ?
C27 C26 C25 119.18(14) . . ?
H23 C26 C25 119.0(9) . . ?
H23 C26 C27 121.8(9) . . ?
C28 C27 C26 120.29(15) . . ?
H24 C27 C26 118.5(12) . . ?
H24 C27 C28 121.2(12) . . ?
C29 C28 C27 119.72(13) . . ?
H25 C28 C27 119.6(11) . . ?
H25 C28 C29 120.6(11) . . ?
C30 C29 C28 120.57(14) . . ?
H26 C29 C28 120.3(9) . . ?
H26 C29 C30 119.1(9) . . ?
C29 C30 C25 118.52(14) . . ?
H27 C30 C25 121.2(8) . . ?
H27 C30 C29 120.3(8) . . ?
C32 C31 O6 122.42(11) . . ?
C36 C31 O6 116.03(11) . . ?
C36 C31 C32 121.49(11) . . ?
C33 C32 C31 118.62(13) . . ?
H28 C32 C31 121.7(9) . . ?
H28 C32 C33 119.7(10) . . ?
C34 C33 C32 120.84(14) . . ?
H29 C33 C32 118.5(9) . . ?
H29 C33 C34 120.7(9) . . ?
C35 C34 C33 119.66(12) . . ?
H30 C34 C33 120.6(11) . . ?
H30 C34 C35 119.7(10) . . ?
C36 C35 C34 120.37(13) . . ?
H31 C35 C34 119.6(10) . . ?
H31 C35 C36 120.0(10) . . ?
C35 C36 C31 119.01(14) . . ?
H32 C36 C31 121.2(8) . . ?
H32 C36 C35 119.8(8) . . ?
O7 C37 Fe 177.60(14) . . ?
O8 C38 Fe 177.18(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT029_QOSZON_H1H2isotropic_cc-pVTZ 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.919 Why?
RESPONSE: We did not collect the X-ray data, we used the following
data set to carry out Hirshfeld Atom Refinement:
V.Arion, J.-J.Brunet, D.Neibecker CCDC 165557: Experimental Crystal Structure Determination, 2001, DOI: 10.5517/cc5k8kj
;
# end Validation Reply Form
####################################################################### 
# 
# 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_NOBBOX_anisotropic_cc-pVTZ-DK
_audit_block_doi                 10.5517/ccdc.csd.cc27glgs
_database_code_depnum_ccdc_archive 'CCDC 2069605'
loop_
_audit_author_name
_audit_author_address
'Magdalena Woinska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2020-07-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H55 N9 Ru Si3'
_chemical_formula_sum            'C27 H55 N9 Ru Si3'
_chemical_formula_weight         691.12
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
N 0.00610 0.00330 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Si 0.08170 0.07040 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Ru -1.25940 0.83630 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.3827(2)
_cell_length_b                   18.4666(5)
_cell_length_c                   18.9153(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.5160(10)
_cell_angle_gamma                90
_cell_volume                     3274.23(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.77
_cell_measurement_theta_min      2.46
_cell_measurement_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.4019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1460.1868
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49277
_diffrn_reflns_theta_full        36.3898
_diffrn_reflns_theta_max         36.39
_diffrn_reflns_theta_min         1.54
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                11599
_reflns_number_total             14045
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.4761
_refine_diff_density_min         -0.4128
_refine_diff_density_rms         0.1085
_refine_ls_d_res_high            0.5990
_refine_ls_d_res_low             13.2074
_refine_ls_goodness_of_fit_ref   0.9668
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     856
_refine_ls_number_reflns         14045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0208
_refine_ls_restrained_S_all      0.9668
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²+0.8009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0293
_refine_ls_wR_factor_ref         0.0340
_refine_special_details          
;
Hirshfeld Atom Refinement (HAR):
  .  Aspherical atomic scattering factors obtained from 
     Hirshfeld partitioning of molecular electron density
     derived from molecular wavefunction. Crystal field
     effect is modelled in the course of wavefunction
     calculations by embedding the system in a cluster of
	 Hirshfeld partition derived atomic multipoles for
	 molecules within certain radius from the system or
	 performing wave function calculations for a cluster of
	 molecules surrounding the system. Software used for
	 quantum mechanical calculations: Gaussian16. Software
	 used to partition electron density: HORTON. DiSCaMB
	 library used to obtain aspherical atomic scattering
	 factors.
  .  Level of theory: DFT(B3LYP)/cc-pVTZ-DK 
  .  Cluster of multipoles: radius=8 angstrom
  .  H thermal motions refined anisotropically.
  .  Aspherical atomic scattering factors obtained with the
     DiSCaMB library were applied in a least squares refinement
	 based on Fsqd as implemented in olex2.refine (this is called
	 a DiSCaMB-HAR cycle). The resulting geometry was used to obtain
	 updated aspherical atomic scattering factors to perform a new
	 least squares refinement. DiSCaMB-HAR cycles were repeated until
	 the desired similarity between the structures obtained in two
	 following cycles was achieved (maximum ratio of parameter shift
	 to standard uncertainty < 1).
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
C1 C 0.18556(10) 0.75151(6) 0.25177(5) 0.01978(18) Uani 1.000000 .
H1A H 0.1138(13) 0.7266(8) 0.2883(7) 0.050(4) Uani 1.000000 .
H1B H 0.2062(14) 0.7114(8) 0.2131(7) 0.056(4) Uani 1.000000 .
H1C H 0.1289(15) 0.7950(8) 0.2244(8) 0.060(5) Uani 1.000000 .
C2 C 0.29853(8) 0.85566(4) 0.42315(4) 0.01236(14) Uani 1.000000 .
C3 C 0.39750(9) 0.80391(5) 0.52868(5) 0.01430(15) Uani 1.000000 .
H3A H 0.4905(12) 0.8407(7) 0.5411(6) 0.035(3) Uani 1.000000 .
H3B H 0.4265(12) 0.7510(6) 0.5475(6) 0.031(3) Uani 1.000000 .
C4 C 0.26905(10) 0.83213(5) 0.56612(5) 0.01713(16) Uani 1.000000 .
H4A H 0.1791(12) 0.7974(7) 0.5551(7) 0.038(3) Uani 1.000000 .
H4B H 0.2884(13) 0.8353(7) 0.6221(6) 0.039(3) Uani 1.000000 .
C5 C 0.23665(11) 0.90737(5) 0.53883(5) 0.02090(18) Uani 1.000000 .
H5A H 0.1301(13) 0.9263(7) 0.5511(7) 0.048(4) Uani 1.000000 .
H5B H 0.3115(15) 0.9461(7) 0.5617(6) 0.047(4) Uani 1.000000 .
C7 C 0.18785(13) 0.97795(6) 0.43236(6) 0.0260(2) Uani 1.000000 .
H7A H 0.2317(17) 1.0217(7) 0.4639(7) 0.063(5) Uani 1.000000 .
H7B H 0.0732(15) 0.9792(8) 0.4370(7) 0.058(4) Uani 1.000000 .
C8 C 0.22598(11) 0.98681(5) 0.35629(5) 0.02121(19) Uani 1.000000 .
H8A H 0.3375(14) 0.9984(7) 0.3540(7) 0.049(4) Uani 1.000000 .
H8B H 0.1654(14) 1.0314(7) 0.3332(7) 0.046(4) Uani 1.000000 .
C9 C 0.19425(10) 0.91580(5) 0.31908(5) 0.01722(16) Uani 1.000000 .
H9A H 0.0810(12) 0.9035(7) 0.3227(7) 0.040(4) Uani 1.000000 .
H9B H 0.2194(13) 0.9189(7) 0.2644(6) 0.039(3) Uani 1.000000 .
C10 C 0.44587(12) 0.83703(6) 0.22655(5) 0.02176(19) Uani 1.000000 .
H10A H 0.3717(16) 0.8648(9) 0.1915(7) 0.063(5) Uani 1.000000 .
H10B H 0.5032(18) 0.8006(8) 0.1958(8) 0.071(5) Uani 1.000000 .
H10C H 0.5199(17) 0.8770(8) 0.2484(8) 0.066(5) Uani 1.000000 .
C11 C 0.28989(9) 0.52904(5) 0.25198(5) 0.01820(17) Uani 1.000000 .
H11A H 0.3054(14) 0.4766(7) 0.2764(7) 0.048(4) Uani 1.000000 .
H11B H 0.3613(13) 0.5304(7) 0.2079(6) 0.038(3) Uani 1.000000 .
C12 C 0.13598(10) 0.53746(6) 0.22584(5) 0.02009(18) Uani 1.000000 .
H12A H 0.1055(12) 0.4942(7) 0.1878(7) 0.039(4) Uani 1.000000 .
H12B H 0.1248(12) 0.5886(7) 0.1983(6) 0.039(4) Uani 1.000000 .
C13 C 0.04273(10) 0.53518(6) 0.28924(5) 0.02227(19) Uani 1.000000 .
H13A H -0.0593(13) 0.5625(8) 0.2758(7) 0.054(4) Uani 1.000000 .
H13B H 0.0168(16) 0.4796(8) 0.3024(7) 0.062(5) Uani 1.000000 .
C15 C 0.01022(10) 0.58084(6) 0.40812(5) 0.02103(19) Uani 1.000000 .
H15A H -0.0464(13) 0.5301(7) 0.4154(7) 0.046(4) Uani 1.000000 .
H15B H -0.0708(13) 0.6216(7) 0.3919(7) 0.046(4) Uani 1.000000 .
C16 C 0.09025(10) 0.60496(5) 0.47506(5) 0.01914(18) Uani 1.000000 .
H16A H 0.1557(13) 0.5621(7) 0.4970(6) 0.042(4) Uani 1.000000 .
H16B H 0.0156(13) 0.6213(7) 0.5141(7) 0.041(4) Uani 1.000000 .
C17 C 0.18574(9) 0.66812(5) 0.45695(5) 0.01658(16) Uani 1.000000 .
H17A H 0.1200(13) 0.7149(6) 0.4390(7) 0.038(3) Uani 1.000000 .
H17B H 0.2501(12) 0.6853(6) 0.5028(6) 0.036(3) Uani 1.000000 .
C18 C 0.23839(8) 0.60396(4) 0.35268(4) 0.01222(14) Uani 1.000000 .
C19 C 0.61850(10) 0.54676(5) 0.33435(6) 0.02032(18) Uani 1.000000 .
H19A H 0.5995(15) 0.5294(7) 0.3864(7) 0.051(4) Uani 1.000000 .
H19B H 0.7287(13) 0.5603(7) 0.3313(8) 0.053(4) Uani 1.000000 .
H19C H 0.6026(15) 0.5015(7) 0.2982(7) 0.056(5) Uani 1.000000 .
C20 C 0.55442(11) 0.64400(6) 0.21334(5) 0.02032(18) Uani 1.000000 .
H20A H 0.5480(15) 0.5962(7) 0.1795(7) 0.048(4) Uani 1.000000 .
H20B H 0.6648(15) 0.6624(9) 0.2156(7) 0.060(5) Uani 1.000000 .
H20C H 0.4915(17) 0.6848(8) 0.1861(7) 0.058(5) Uani 1.000000 .
C21 C 0.63051(11) 0.90236(5) 0.40623(6) 0.01903(17) Uani 1.000000 .
H21A H 0.5761(15) 0.9149(7) 0.4530(7) 0.049(4) Uani 1.000000 .
H21B H 0.5675(15) 0.9234(7) 0.3631(8) 0.060(5) Uani 1.000000 .
H21C H 0.7304(14) 0.9318(7) 0.4097(7) 0.048(4) Uani 1.000000 .
C22 C 0.87436(9) 0.81064(5) 0.50601(5) 0.01723(17) Uani 1.000000 .
H22A H 0.8755(13) 0.8661(7) 0.4833(7) 0.042(4) Uani 1.000000 .
H22B H 0.9728(13) 0.7850(7) 0.4908(6) 0.041(3) Uani 1.000000 .
C23 C 0.87085(10) 0.81278(5) 0.58603(5) 0.01971(18) Uani 1.000000 .
H23A H 0.9604(14) 0.8428(7) 0.6085(6) 0.042(4) Uani 1.000000 .
H23B H 0.7734(12) 0.8403(7) 0.6006(7) 0.037(3) Uani 1.000000 .
C24 C 0.87357(11) 0.73534(6) 0.61210(5) 0.02170(19) Uani 1.000000 .
H24A H 0.9811(12) 0.7140(7) 0.6103(7) 0.041(3) Uani 1.000000 .
H24B H 0.8431(14) 0.7332(7) 0.6665(7) 0.050(4) Uani 1.000000 .
C26 C 0.75594(10) 0.61823(5) 0.59979(5) 0.01938(18) Uani 1.000000 .
H26A H 0.7023(13) 0.6244(7) 0.6497(6) 0.041(4) Uani 1.000000 .
H26B H 0.8616(13) 0.5958(7) 0.6125(6) 0.039(3) Uani 1.000000 .
C27 C 0.66920(10) 0.57034(5) 0.54923(5) 0.01914(18) Uani 1.000000 .
H27A H 0.6361(13) 0.5227(7) 0.5764(7) 0.042(4) Uani 1.000000 .
H27B H 0.7315(13) 0.5549(7) 0.5049(7) 0.040(3) Uani 1.000000 .
C28 C 0.54252(9) 0.61407(5) 0.52055(5) 0.01607(16) Uani 1.000000 .
H28A H 0.4739(12) 0.5833(6) 0.4842(6) 0.036(3) Uani 1.000000 .
H28B H 0.4763(12) 0.6302(7) 0.5648(6) 0.038(3) Uani 1.000000 .
C29 C 0.70204(8) 0.71250(4) 0.50975(4) 0.01284(15) Uani 1.000000 .
C30 C 0.81275(11) 0.80218(6) 0.33040(6) 0.0235(2) Uani 1.000000 .
H30A H 0.9040(14) 0.8328(8) 0.3512(8) 0.060(5) Uani 1.000000 .
H30B H 0.7793(15) 0.8267(8) 0.2812(7) 0.059(5) Uani 1.000000 .
H30C H 0.8492(14) 0.7497(8) 0.3190(8) 0.058(4) Uani 1.000000 .
N1 N 0.28136(7) 0.85867(4) 0.35162(4) 0.01415(13) Uani 1.000000 .
N2 N 0.74749(7) 0.77388(4) 0.47697(4) 0.01423(13) Uani 1.000000 .
N3 N 0.32753(7) 0.58807(4) 0.29992(4) 0.01391(13) Uani 1.000000 .
N5 N 0.24356(8) 0.91089(4) 0.46248(4) 0.01738(14) Uani 1.000000 .
N6 N 0.10802(7) 0.56992(4) 0.35158(4) 0.01676(14) Uani 1.000000 .
N9 N 0.77687(8) 0.68971(4) 0.56996(4) 0.01785(15) Uani 1.000000 .
NA N 0.36853(7) 0.80033(4) 0.45243(4) 0.01205(13) Uani 1.000000 .
NB N 0.28350(7) 0.64967(4) 0.40210(4) 0.01263(13) Uani 1.000000 .
NC N 0.58999(7) 0.67784(4) 0.48282(4) 0.01305(13) Uani 1.000000 .
SiA Si 0.50298(2) 0.627133(13) 0.307225(12) 0.01189(4) Uani 1.000000 .
SiB Si 0.66210(2) 0.801707(13) 0.393799(12) 0.01220(4) Uani 1.000000 .
SiC Si 0.35521(2) 0.785916(13) 0.299553(12) 0.01225(4) Uani 1.000000 .
Ru Ru 0.474490(6) 0.720514(3) 0.386808(3) 0.009048(14) Uani 1.000000 .
HA H 0.6163(12) 0.7007(7) 0.3477(7) 0.042(4) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 1.087(13) . ?
C1 H1B 1.064(13) . ?
C1 H1C 1.082(13) . ?
C1 SiC 1.9047(10) . ?
C2 N1 1.3567(10) . ?
C2 N5 1.3759(10) . ?
C2 NA 1.3229(10) . ?
C3 H3A 1.122(11) . ?
C3 H3B 1.071(11) . ?
C3 C4 1.5168(12) . ?
C3 NA 1.4574(11) . ?
C4 H4A 1.073(12) . ?
C4 H4B 1.067(11) . ?
C4 C5 1.5086(13) . ?
C5 H5A 1.094(12) . ?
C5 H5B 1.079(12) . ?
C5 N5 1.4501(12) . ?
C7 H7A 1.075(13) . ?
C7 H7B 1.083(14) . ?
C7 C8 1.5067(15) . ?
C7 N5 1.4509(12) . ?
C8 H8A 1.071(12) . ?
C8 H8B 1.082(12) . ?
C8 C9 1.5117(13) . ?
C9 H9A 1.092(11) . ?
C9 H9B 1.073(11) . ?
C9 N1 1.4546(11) . ?
C10 H10A 1.071(14) . ?
C10 H10B 1.052(14) . ?
C10 H10C 1.083(15) . ?
C10 SiC 1.9038(10) . ?
C11 H11A 1.080(13) . ?
C11 H11B 1.092(12) . ?
C11 C12 1.5137(13) . ?
C11 N3 1.4517(11) . ?
C12 H12A 1.104(12) . ?
C12 H12B 1.081(13) . ?
C12 C13 1.5158(13) . ?
C13 H13A 1.102(13) . ?
C13 H13B 1.086(14) . ?
C13 N6 1.4540(12) . ?
C15 H15A 1.089(12) . ?
C15 H15B 1.104(12) . ?
C15 C16 1.5108(14) . ?
C15 N6 1.4534(11) . ?
C16 H16A 1.073(13) . ?
C16 H16B 1.083(12) . ?
C16 C17 1.5189(12) . ?
C17 H17A 1.105(11) . ?
C17 H17B 1.083(11) . ?
C17 NB 1.4551(10) . ?
C18 N3 1.3620(10) . ?
C18 N6 1.3745(10) . ?
C18 NB 1.3156(10) . ?
C19 H19A 1.058(13) . ?
C19 H19B 1.068(12) . ?
C19 H19C 1.086(12) . ?
C19 SiA 1.8953(10) . ?
C20 H20A 1.091(12) . ?
C20 H20B 1.089(13) . ?
C20 H20C 1.074(14) . ?
C20 SiA 1.8865(10) . ?
C21 H21A 1.067(12) . ?
C21 H21B 1.060(13) . ?
C21 H21C 1.083(12) . ?
C21 SiB 1.8983(10) . ?
C22 H22A 1.111(12) . ?
C22 H22B 1.087(12) . ?
C22 C23 1.5161(13) . ?
C22 N2 1.4567(11) . ?
C23 H23A 1.077(12) . ?
C23 H23B 1.092(11) . ?
C23 C24 1.5125(14) . ?
C24 H24A 1.085(12) . ?
C24 H24B 1.081(13) . ?
C24 N9 1.4509(12) . ?
C26 H26A 1.096(12) . ?
C26 H26B 1.091(11) . ?
C26 C27 1.5135(14) . ?
C26 N9 1.4523(12) . ?
C27 H27A 1.072(12) . ?
C27 H27B 1.081(13) . ?
C27 C28 1.5175(13) . ?
C28 H28A 1.082(11) . ?
C28 H28B 1.104(11) . ?
C28 NC 1.4569(11) . ?
C29 N2 1.3690(10) . ?
C29 N9 1.3773(11) . ?
C29 NC 1.3143(10) . ?
C30 H30A 1.086(13) . ?
C30 H30B 1.070(13) . ?
C30 H30C 1.052(14) . ?
C30 SiB 1.8934(9) . ?
N1 SiC 1.8207(7) . ?
N2 SiB 1.8084(7) . ?
N3 SiA 1.7970(7) . ?
NA Ru 2.1932(7) . ?
NB Ru 2.2477(7) . ?
NC Ru 2.2183(7) . ?
SiA Ru 2.3123(2) . ?
SiA HA 1.868(13) . ?
SiB Ru 2.3117(2) . ?
SiC Ru 2.2963(2) . ?
Ru HA 1.593(11) . ?

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
H1B C1 H1A 106.2(11) . . ?
H1C C1 H1A 108.2(10) . . ?
H1C C1 H1B 106.7(11) . . ?
SiC C1 H1A 111.6(7) . . ?
SiC C1 H1B 112.6(7) . . ?
SiC C1 H1C 111.3(8) . . ?
N5 C2 N1 118.55(7) . . ?
NA C2 N1 118.96(7) . . ?
NA C2 N5 122.49(8) . . ?
H3B C3 H3A 107.4(9) . . ?
C4 C3 H3A 108.7(6) . . ?
C4 C3 H3B 110.7(6) . . ?
NA C3 H3A 110.1(6) . . ?
NA C3 H3B 108.8(6) . . ?
NA C3 C4 111.10(7) . . ?
H4A C4 C3 109.8(6) . . ?
H4B C4 C3 112.2(6) . . ?
H4B C4 H4A 108.8(9) . . ?
C5 C4 C3 108.00(8) . . ?
C5 C4 H4A 109.8(7) . . ?
C5 C4 H4B 108.2(7) . . ?
H5A C5 C4 113.3(7) . . ?
H5B C5 C4 110.8(7) . . ?
H5B C5 H5A 106.8(10) . . ?
N5 C5 C4 111.40(7) . . ?
N5 C5 H5A 106.1(7) . . ?
N5 C5 H5B 108.2(7) . . ?
H7B C7 H7A 107.2(11) . . ?
C8 C7 H7A 110.3(8) . . ?
C8 C7 H7B 110.7(7) . . ?
N5 C7 H7A 107.5(7) . . ?
N5 C7 H7B 109.2(8) . . ?
N5 C7 C8 111.79(8) . . ?
H8A C8 C7 109.5(7) . . ?
H8B C8 C7 109.0(7) . . ?
H8B C8 H8A 109.1(10) . . ?
C9 C8 C7 107.47(8) . . ?
C9 C8 H8A 109.1(7) . . ?
C9 C8 H8B 112.5(7) . . ?
H9A C9 C8 108.9(7) . . ?
H9B C9 C8 110.8(7) . . ?
H9B C9 H9A 109.1(9) . . ?
N1 C9 C8 109.68(7) . . ?
N1 C9 H9A 110.6(6) . . ?
N1 C9 H9B 107.7(6) . . ?
H10B C10 H10A 107.4(11) . . ?
H10C C10 H10A 107.4(11) . . ?
H10C C10 H10B 108.1(12) . . ?
SiC C10 H10A 112.8(7) . . ?
SiC C10 H10B 109.8(8) . . ?
SiC C10 H10C 111.1(8) . . ?
H11B C11 H11A 105.7(10) . . ?
C12 C11 H11A 109.9(7) . . ?
C12 C11 H11B 110.9(7) . . ?
N3 C11 H11A 112.5(7) . . ?
N3 C11 H11B 108.6(6) . . ?
N3 C11 C12 109.23(8) . . ?
H12A C12 C11 110.8(6) . . ?
H12B C12 C11 108.5(6) . . ?
H12B C12 H12A 107.6(9) . . ?
C13 C12 C11 108.31(8) . . ?
C13 C12 H12A 110.7(6) . . ?
C13 C12 H12B 111.0(7) . . ?
H13A C13 C12 109.3(7) . . ?
H13B C13 C12 110.5(8) . . ?
H13B C13 H13A 106.6(11) . . ?
N6 C13 C12 113.09(7) . . ?
N6 C13 H13A 108.4(7) . . ?
N6 C13 H13B 108.7(7) . . ?
H15B C15 H15A 106.7(9) . . ?
C16 C15 H15A 112.0(7) . . ?
C16 C15 H15B 110.1(7) . . ?
N6 C15 H15A 107.5(7) . . ?
N6 C15 H15B 109.8(7) . . ?
N6 C15 C16 110.54(7) . . ?
H16A C16 C15 111.2(7) . . ?
H16B C16 C15 109.9(7) . . ?
H16B C16 H16A 108.5(9) . . ?
C17 C16 C15 108.29(8) . . ?
C17 C16 H16A 108.7(7) . . ?
C17 C16 H16B 110.3(7) . . ?
H17A C17 C16 110.0(6) . . ?
H17B C17 C16 111.0(6) . . ?
H17B C17 H17A 107.5(9) . . ?
NB C17 C16 112.18(7) . . ?
NB C17 H17A 109.0(6) . . ?
NB C17 H17B 107.0(6) . . ?
N6 C18 N3 117.72(7) . . ?
NB C18 N3 118.04(7) . . ?
NB C18 N6 124.23(7) . . ?
H19B C19 H19A 108.9(10) . . ?
H19C C19 H19A 109.3(11) . . ?
H19C C19 H19B 104.6(10) . . ?
SiA C19 H19A 111.8(7) . . ?
SiA C19 H19B 110.2(7) . . ?
SiA C19 H19C 111.7(7) . . ?
H20B C20 H20A 107.7(10) . . ?
H20C C20 H20A 105.7(10) . . ?
H20C C20 H20B 107.6(11) . . ?
SiA C20 H20A 114.1(7) . . ?
SiA C20 H20B 107.3(7) . . ?
SiA C20 H20C 114.2(7) . . ?
H21B C21 H21A 106.7(11) . . ?
H21C C21 H21A 106.6(10) . . ?
H21C C21 H21B 108.4(10) . . ?
SiB C21 H21A 113.5(7) . . ?
SiB C21 H21B 110.4(8) . . ?
SiB C21 H21C 111.1(7) . . ?
H22B C22 H22A 106.1(9) . . ?
C23 C22 H22A 111.3(7) . . ?
C23 C22 H22B 109.3(6) . . ?
N2 C22 H22A 107.8(6) . . ?
N2 C22 H22B 112.8(6) . . ?
N2 C22 C23 109.60(7) . . ?
H23A C23 C22 110.9(7) . . ?
H23B C23 C22 108.6(7) . . ?
H23B C23 H23A 108.0(9) . . ?
C24 C23 C22 107.46(8) . . ?
C24 C23 H23A 110.8(7) . . ?
C24 C23 H23B 111.1(7) . . ?
H24A C24 C23 109.6(7) . . ?
H24B C24 C23 110.1(7) . . ?
H24B C24 H24A 107.5(9) . . ?
N9 C24 C23 111.64(8) . . ?
N9 C24 H24A 109.3(7) . . ?
N9 C24 H24B 108.5(7) . . ?
H26B C26 H26A 107.3(9) . . ?
C27 C26 H26A 110.5(7) . . ?
C27 C26 H26B 112.0(7) . . ?
N9 C26 H26A 108.4(7) . . ?
N9 C26 H26B 107.1(6) . . ?
N9 C26 C27 111.33(8) . . ?
H27A C27 C26 109.7(7) . . ?
H27B C27 C26 110.5(7) . . ?
H27B C27 H27A 109.5(9) . . ?
C28 C27 C26 107.81(8) . . ?
C28 C27 H27A 111.7(7) . . ?
C28 C27 H27B 107.7(6) . . ?
H28A C28 C27 112.5(6) . . ?
H28B C28 C27 109.3(6) . . ?
H28B C28 H28A 106.5(9) . . ?
NC C28 C27 110.72(7) . . ?
NC C28 H28A 107.4(6) . . ?
NC C28 H28B 110.3(6) . . ?
N9 C29 N2 118.03(7) . . ?
NC C29 N2 119.17(7) . . ?
NC C29 N9 122.80(8) . . ?
H30B C30 H30A 106.9(11) . . ?
H30C C30 H30A 107.2(11) . . ?
H30C C30 H30B 107.3(11) . . ?
SiB C30 H30A 111.8(8) . . ?
SiB C30 H30B 110.7(8) . . ?
SiB C30 H30C 112.6(8) . . ?
C9 N1 C2 119.45(7) . . ?
SiC N1 C2 118.55(6) . . ?
SiC N1 C9 121.76(6) . . ?
C29 N2 C22 118.73(7) . . ?
SiB N2 C22 121.27(6) . . ?
SiB N2 C29 119.63(5) . . ?
C18 N3 C11 118.63(7) . . ?
SiA N3 C11 123.12(6) . . ?
SiA N3 C18 116.56(6) . . ?
C5 N5 C2 122.65(7) . . ?
C7 N5 C2 123.88(8) . . ?
C7 N5 C5 113.47(7) . . ?
C15 N6 C13 113.62(7) . . ?
C18 N6 C13 123.85(7) . . ?
C18 N6 C15 121.04(7) . . ?
C26 N9 C24 113.98(7) . . ?
C29 N9 C24 124.10(8) . . ?
C29 N9 C26 121.76(7) . . ?
C3 NA C2 116.55(7) . . ?
Ru NA C2 120.74(5) . . ?
Ru NA C3 121.40(5) . . ?
C18 NB C17 117.62(7) . . ?
Ru NB C17 119.12(5) . . ?
Ru NB C18 121.03(5) . . ?
C29 NC C28 117.40(7) . . ?
Ru NC C28 122.64(5) . . ?
Ru NC C29 119.87(6) . . ?
C20 SiA C19 102.54(5) . . ?
N3 SiA C19 102.56(4) . . ?
N3 SiA C20 105.38(4) . . ?
Ru SiA C19 119.27(3) . . ?
Ru SiA C20 122.10(3) . . ?
Ru SiA N3 102.57(2) . . ?
HA SiA C19 98.7(4) . . ?
HA SiA C20 95.8(4) . . ?
HA SiA N3 145.7(3) . . ?
HA SiA Ru 43.2(3) . . ?
C30 SiB C21 101.47(5) . . ?
N2 SiB C21 103.66(4) . . ?
N2 SiB C30 103.75(4) . . ?
Ru SiB C21 121.30(3) . . ?
Ru SiB C30 123.68(4) . . ?
Ru SiB N2 99.94(2) . . ?
C10 SiC C1 102.24(5) . . ?
N1 SiC C1 99.95(4) . . ?
N1 SiC C10 102.66(4) . . ?
Ru SiC C1 122.44(3) . . ?
Ru SiC C10 124.26(4) . . ?
Ru SiC N1 100.62(2) . . ?
NB Ru NA 86.25(2) . . ?
NC Ru NA 89.58(3) . . ?
NC Ru NB 92.95(2) . . ?
SiA Ru NA 159.702(19) . . ?
SiA Ru NB 76.426(18) . . ?
SiA Ru NC 101.638(19) . . ?
SiB Ru NA 83.955(18) . . ?
SiB Ru NB 168.399(18) . . ?
SiB Ru NC 80.803(18) . . ?
SiB Ru SiA 114.296(8) . . ?
SiC Ru NA 80.478(19) . . ?
SiC Ru NB 91.861(19) . . ?
SiC Ru NC 168.651(19) . . ?
SiC Ru SiA 89.482(9) . . ?
SiC Ru SiB 92.629(9) . . ?
HA Ru NA 145.7(5) . . ?
HA Ru NB 127.8(5) . . ?
HA Ru NC 84.9(5) . . ?
HA Ru SiA 53.4(5) . . ?
HA Ru SiB 61.7(5) . . ?
HA Ru SiC 100.2(5) . . ?
Ru HA SiA 83.4(5) . . ?

_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_MIGKIY_isotropic_cc-pVTZ-DK
_audit_block_doi                 10.5517/ccdc.csd.cc27glht
_database_code_depnum_ccdc_archive 'CCDC 2069606'
loop_
_audit_author_name
_audit_author_address
'Magdalena Woinska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2021-03-10 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2020-08-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H41 N6 Ru Si3, C32 H12 B F24'
_chemical_formula_sum            'C56 H53 B F24 N6 Ru Si3'
_chemical_formula_weight         1462.19
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.25940 0.83630 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
B 0.00130 0.00070 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
F 0.01710 0.01030 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
N 0.00610 0.00330 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Si 0.08170 0.07040 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           ' P -2yc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      7
_cell_length_a                   13.9065(3)
_cell_length_b                   12.1742(3)
_cell_length_c                   18.3076(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.385(2)
_cell_angle_gamma                90
_cell_volume                     3090.41(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21738
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3051
_cell_measurement_theta_min      2.934
_cell_measurement_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.5712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1475.0206
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66637
_diffrn_reflns_theta_full        29.4013
_diffrn_reflns_theta_max         29.40
_diffrn_reflns_theta_min         2.94
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.850
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              24
_reflns_limit_l_min              -24
_reflns_number_gt                13569
_reflns_number_total             15166
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_refine_diff_density_max         0.9479
_refine_diff_density_min         -0.4736
_refine_diff_density_rms         0.0760
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.066(15)
_refine_ls_d_res_high            0.7239
_refine_ls_d_res_low             6.9329
_refine_ls_goodness_of_fit_ref   1.0648
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         15166
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.0648
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²+2.3406P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0839
_refine_special_details          
;
Hirshfeld Atom Refinement (HAR):
  .  Aspherical atomic scattering factors obtained from 
     Hirshfeld partitioning of molecular electron density
     derived from molecular wavefunction. Crystal field
     effect is modelled in the course of wavefunction
     calculations by embedding the system in a cluster of
	 Hirshfeld partition derived atomic multipoles for
	 molecules within certain radius from the system or
	 performing wave function calculations for a cluster of
	 molecules surrounding the system. Software used for
	 quantum mechanical calculations: Gaussian16. Software
	 used to partition electron density: HORTON. DiSCaMB
	 library used to obtain aspherical atomic scattering
	 factors.
  .  Level of theory: DFT(B3LYP)/cc-pVTZ-DK 
  .  Cluster of multipoles: radius=8 angstrom
  .  H thermal motions refined isotropically.
  .  Aspherical atomic scattering factors obtained with the
     DiSCaMB library were applied in a least squares refinement
	 based on Fsqd as implemented in olex2.refine (this is called
	 a DiSCaMB-HAR cycle). The resulting geometry was used to obtain
	 updated aspherical atomic scattering factors to perform a new
	 least squares refinement. DiSCaMB-HAR cycles were repeated until
	 the desired similarity between the structures obtained in two
	 following cycles was achieved (maximum ratio of parameter shift
	 to standard uncertainty < 1).
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
C1 C 0.3926(2) 0.2062(2) 0.28424(15) 0.0222(6) Uani 1.000000 .
H1 H 0.433(3) 0.255(4) 0.244(2) 0.050(12) Uiso 1.000000 .
C2 C 0.3032(2) 0.1640(3) 0.26188(17) 0.0278(6) Uani 1.000000 .
H2 H 0.272(3) 0.176(4) 0.209(2) 0.053(12) Uiso 1.000000 .
C3 C 0.2498(2) 0.1166(3) 0.31500(18) 0.0311(7) Uani 1.000000 .
H3 H 0.178(3) 0.078(3) 0.303(2) 0.035(10) Uiso 1.000000 .
C4 C 0.2873(2) 0.1147(3) 0.38702(18) 0.0291(7) Uani 1.000000 .
H4 H 0.243(4) 0.078(4) 0.426(3) 0.066(14) Uiso 1.000000 .
C5 C 0.3789(2) 0.1602(2) 0.40698(15) 0.0230(6) Uani 1.000000 .
C6 C 0.3617(3) 0.1149(3) 0.53343(19) 0.0397(8) Uani 1.000000 .
H6A H 0.292(3) 0.161(4) 0.540(2) 0.054(13) Uiso 1.000000 .
H6B H 0.408(3) 0.118(4) 0.584(3) 0.058(13) Uiso 1.000000 .
H6C H 0.336(3) 0.031(4) 0.515(3) 0.059(14) Uiso 1.000000 .
C7 C 0.5101(3) 0.3193(4) 0.5793(2) 0.0510(11) Uani 1.000000 .
H7A H 0.451(4) 0.381(5) 0.565(3) 0.086(19) Uiso 1.000000 .
H7B H 0.579(4) 0.358(5) 0.596(3) 0.081(18) Uiso 1.000000 .
H7C H 0.495(3) 0.276(4) 0.624(3) 0.055(12) Uiso 1.000000 .
C8 C 0.6064(3) 0.1064(4) 0.54650(19) 0.0418(9) Uani 1.000000 .
H8A H 0.573(3) 0.081(4) 0.594(2) 0.048(12) Uiso 1.000000 .
H8B H 0.688(4) 0.125(4) 0.561(3) 0.059(14) Uiso 1.000000 .
H8C H 0.610(3) 0.039(3) 0.511(2) 0.036(10) Uiso 1.000000 .
C11 C 0.6662(2) 0.2604(3) 0.23446(16) 0.0258(6) Uani 1.000000 .
H11 H 0.697(2) 0.195(3) 0.2707(19) 0.024(8) Uiso 1.000000 .
C12 C 0.6955(2) 0.2841(3) 0.16624(16) 0.0298(7) Uani 1.000000 .
H12 H 0.753(3) 0.243(4) 0.147(2) 0.047(11) Uiso 1.000000 .
C13 C 0.6500(2) 0.3708(3) 0.12793(16) 0.0328(7) Uani 1.000000 .
H13 H 0.669(2) 0.399(3) 0.0782(19) 0.026(8) Uiso 1.000000 .
C14 C 0.5783(2) 0.4284(3) 0.15817(16) 0.0296(7) Uani 1.000000 .
H14 H 0.549(3) 0.503(4) 0.129(2) 0.049(12) Uiso 1.000000 .
C15 C 0.5528(2) 0.4010(2) 0.22929(15) 0.0219(6) Uani 1.000000 .
C16 C 0.4353(3) 0.5479(3) 0.2233(2) 0.0384(8) Uani 1.000000 .
H16A H 0.479(3) 0.611(4) 0.201(2) 0.055(12) Uiso 1.000000 .
H16B H 0.381(4) 0.591(5) 0.256(3) 0.082(17) Uiso 1.000000 .
H16C H 0.394(3) 0.523(3) 0.172(2) 0.033(9) Uiso 1.000000 .
C17 C 0.3537(2) 0.4613(3) 0.3812(2) 0.0351(7) Uani 1.000000 .
H17A H 0.319(4) 0.536(4) 0.367(3) 0.061(13) Uiso 1.000000 .
H17B H 0.346(3) 0.445(4) 0.440(3) 0.054(13) Uiso 1.000000 .
H17C H 0.313(4) 0.399(5) 0.360(3) 0.079(17) Uiso 1.000000 .
C18 C 0.5468(2) 0.5820(3) 0.3953(2) 0.0336(8) Uani 1.000000 .
H18A H 0.620(3) 0.568(3) 0.383(2) 0.034(10) Uiso 1.000000 .
H18B H 0.561(4) 0.583(4) 0.460(3) 0.062(14) Uiso 1.000000 .
H18C H 0.509(4) 0.649(5) 0.374(3) 0.078(16) Uiso 1.000000 .
C21 C 0.5895(2) 0.0382(2) 0.33732(15) 0.0230(6) Uani 1.000000 .
H21 H 0.521(3) 0.058(3) 0.313(2) 0.041(10) Uiso 1.000000 .
C22 C 0.6240(2) -0.0678(3) 0.33544(16) 0.0267(6) Uani 1.000000 .
H22 H 0.583(3) -0.131(3) 0.309(2) 0.042(10) Uiso 1.000000 .
C23 C 0.7126(2) -0.0910(3) 0.37370(16) 0.0291(7) Uani 1.000000 .
H23 H 0.745(3) -0.177(4) 0.378(3) 0.059(14) Uiso 1.000000 .
C24 C 0.7640(2) -0.0074(3) 0.40858(16) 0.0310(7) Uani 1.000000 .
H24 H 0.833(3) -0.025(3) 0.436(2) 0.046(11) Uiso 1.000000 .
C25 C 0.7264(2) 0.1008(3) 0.40694(15) 0.0256(6) Uani 1.000000 .
C26 C 0.8686(3) 0.1644(4) 0.4782(3) 0.0517(11) Uani 1.000000 .
H26A H 0.873(4) 0.096(5) 0.516(3) 0.072(16) Uiso 1.000000 .
H26B H 0.899(3) 0.254(4) 0.492(3) 0.049(12) Uiso 1.000000 .
H26C H 0.918(3) 0.130(4) 0.444(2) 0.056(13) Uiso 1.000000 .
C27 C 0.7521(3) 0.3843(3) 0.5264(2) 0.0428(9) Uani 1.000000 .
H27A H 0.736(4) 0.332(5) 0.566(3) 0.086(18) Uiso 1.000000 .
H27B H 0.720(3) 0.466(4) 0.529(2) 0.049(12) Uiso 1.000000 .
H27C H 0.831(4) 0.410(4) 0.538(3) 0.068(15) Uiso 1.000000 .
C28 C 0.8138(3) 0.3998(4) 0.3731(2) 0.0463(10) Uani 1.000000 .
H28A H 0.888(4) 0.387(5) 0.398(3) 0.079(17) Uiso 1.000000 .
H28B H 0.795(5) 0.486(6) 0.366(4) 0.10(2) Uiso 1.000000 .
H28C H 0.807(4) 0.378(5) 0.313(3) 0.079(17) Uiso 1.000000 .
C51 C 0.01855(19) 0.7637(2) 0.44894(14) 0.0193(5) Uani 1.000000 .
C52 C -0.0682(2) 0.7225(2) 0.47326(15) 0.0216(6) Uani 1.000000 .
H52 H -0.108(2) 0.655(3) 0.4433(19) 0.027(9) Uiso 1.000000 .
C53 C -0.1101(2) 0.7669(3) 0.53347(15) 0.0243(6) Uani 1.000000 .
C54 C -0.0649(2) 0.8517(3) 0.57418(15) 0.0242(6) Uani 1.000000 .
H54 H -0.106(3) 0.883(3) 0.622(2) 0.027(9) Uiso 1.000000 .
C55 C 0.0213(2) 0.8924(2) 0.55214(15) 0.0224(6) Uani 1.000000 .
C56 C 0.06063(19) 0.8510(2) 0.48992(14) 0.0207(6) Uani 1.000000 .
H56 H 0.133(3) 0.886(3) 0.472(2) 0.029(10) Uiso 1.000000 .
C57 C -0.2036(2) 0.7211(3) 0.55590(17) 0.0309(7) Uani 1.000000 .
C58 C 0.0719(2) 0.9837(3) 0.59526(15) 0.0244(6) Uani 1.000000 .
C61 C -0.02004(19) 0.7769(2) 0.31065(14) 0.0182(5) Uani 1.000000 .
C62 C -0.1022(2) 0.7220(2) 0.28001(14) 0.0194(6) Uani 1.000000 .
H62 H -0.116(2) 0.631(3) 0.2943(19) 0.025(9) Uiso 1.000000 .
C63 C -0.17341(19) 0.7763(2) 0.23628(14) 0.0211(6) Uani 1.000000 .
C64 C -0.1666(2) 0.8877(2) 0.22061(15) 0.0226(6) Uani 1.000000 .
H64 H -0.223(3) 0.934(3) 0.187(2) 0.033(9) Uiso 1.000000 .
C65 C -0.0852(2) 0.9436(2) 0.25051(15) 0.0226(6) Uani 1.000000 .
C66 C -0.0139(2) 0.8895(2) 0.29459(15) 0.0216(6) Uani 1.000000 .
H66 H 0.054(3) 0.931(3) 0.317(2) 0.041(11) Uiso 1.000000 .
C67 C -0.2603(2) 0.7113(3) 0.20649(17) 0.0282(6) Uani 1.000000 .
C68 C -0.0725(2) 1.0632(3) 0.23562(18) 0.0320(7) Uani 1.000000 .
C71 C 0.06098(19) 0.5881(2) 0.36322(14) 0.0198(6) Uani 1.000000 .
C72 C 0.07496(19) 0.5169(2) 0.42298(14) 0.0205(6) Uani 1.000000 .
H72 H 0.080(2) 0.543(3) 0.4782(18) 0.017(8) Uiso 1.000000 .
C73 C 0.08900(19) 0.4042(2) 0.41379(15) 0.0211(5) Uani 1.000000 .
C74 C 0.0878(2) 0.3579(2) 0.34471(16) 0.0233(6) Uani 1.000000 .
H74 H 0.101(3) 0.274(3) 0.335(2) 0.045(11) Uiso 1.000000 .
C75 C 0.0729(2) 0.4271(2) 0.28477(15) 0.0236(6) Uani 1.000000 .
C76 C 0.0611(2) 0.5396(3) 0.29374(16) 0.0227(6) Uani 1.000000 .
H76 H 0.048(3) 0.594(3) 0.249(2) 0.037(10) Uiso 1.000000 .
C77 C 0.1105(2) 0.3353(3) 0.48089(16) 0.0268(6) Uani 1.000000 .
C78 C 0.0668(3) 0.3794(3) 0.20849(18) 0.0362(8) Uani 1.000000 .
C81 C 0.16904(19) 0.7598(2) 0.36308(15) 0.0198(5) Uani 1.000000 .
C82 C 0.2373(2) 0.7522(2) 0.42359(14) 0.0202(5) Uani 1.000000 .
H82 H 0.215(3) 0.720(3) 0.474(2) 0.034(10) Uiso 1.000000 .
C83 C 0.33257(19) 0.7840(2) 0.42095(14) 0.0194(5) Uani 1.000000 .
C84 C 0.3665(2) 0.8219(3) 0.35585(15) 0.0232(6) Uani 1.000000 .
H84 H 0.435(3) 0.849(3) 0.352(2) 0.037(9) Uiso 1.000000 .
C85 C 0.30086(19) 0.8253(2) 0.29420(14) 0.0212(6) Uani 1.000000 .
C86 C 0.20428(19) 0.7956(2) 0.29801(14) 0.0195(5) Uani 1.000000 .
H86 H 0.156(3) 0.808(3) 0.250(2) 0.035(9) Uiso 1.000000 .
C87 C 0.3978(2) 0.7787(3) 0.49049(15) 0.0255(6) Uani 1.000000 .
C88 C 0.3345(2) 0.8596(3) 0.22150(16) 0.0293(7) Uani 1.000000 .
NA N 0.43133(16) 0.20487(19) 0.35475(12) 0.0201(5) Uani 1.000000 .
N2 N 0.41705(18) 0.1622(2) 0.47682(13) 0.0276(5) Uani 1.000000 .
NB N 0.59702(16) 0.3160(2) 0.26637(12) 0.0214(5) Uani 1.000000 .
N4 N 0.48535(18) 0.4585(2) 0.26318(13) 0.0276(5) Uani 1.000000 .
NC N 0.63774(16) 0.12190(19) 0.37253(12) 0.0209(5) Uani 1.000000 .
N6 N 0.77585(18) 0.1857(2) 0.43852(15) 0.0353(6) Uani 1.000000 .
SiB Si 0.53220(6) 0.22067(7) 0.50298(4) 0.02609(18) Uani 1.000000 .
SiC Si 0.48246(5) 0.45472(7) 0.35984(4) 0.02348(17) Uani 1.000000 .
SiA Si 0.73353(6) 0.32316(8) 0.43303(5) 0.02864(19) Uani 1.000000 .
Ru Ru 0.567499(11) 0.285959(17) 0.383679(10) 0.01933(5) Uani 1.000000 .
B1 B 0.0576(2) 0.7207(3) 0.37148(15) 0.0189(7) Uani 1.000000 .
F1 F -0.19021(14) 0.65603(19) 0.61419(11) 0.0483(6) Uani 1.000000 .
F2 F -0.25162(14) 0.6647(2) 0.50312(11) 0.0503(6) Uani 1.000000 .
F3 F -0.26260(13) 0.80166(19) 0.57499(11) 0.0422(5) Uani 1.000000 .
F4 F 0.16317(14) 0.9951(2) 0.58045(13) 0.0604(7) Uani 1.000000 .
F5 F 0.02929(15) 1.07976(16) 0.58376(11) 0.0469(6) Uani 1.000000 .
F6 F 0.07330(15) 0.96634(18) 0.66697(10) 0.0446(5) Uani 1.000000 .
F7 F -0.31116(15) 0.6755(2) 0.26058(11) 0.0538(7) Uani 1.000000 .
F8 F -0.23520(14) 0.62354(19) 0.16956(12) 0.0489(6) Uani 1.000000 .
F9 F -0.32020(14) 0.76926(18) 0.16203(12) 0.0473(5) Uani 1.000000 .
F10 F -0.0406(2) 1.1179(2) 0.29049(14) 0.1207(18) Uani 1.000000 .
F11 F -0.0100(2) 1.0782(2) 0.18480(16) 0.0866(10) Uani 1.000000 .
F12 F -0.14940(18) 1.1089(2) 0.20453(18) 0.0897(11) Uani 1.000000 .
F13 F 0.04900(14) 0.35550(17) 0.53233(10) 0.0386(5) Uani 1.000000 .
F14 F 0.19881(14) 0.3527(2) 0.51198(12) 0.0547(7) Uani 1.000000 .
F15 F 0.10384(15) 0.22739(15) 0.46670(11) 0.0416(5) Uani 1.000000 .
F16 F 0.10621(16) 0.28259(16) 0.20437(11) 0.0453(5) Uani 1.000000 .
F17 F -0.02296(18) 0.3697(3) 0.18135(14) 0.1037(14) Uani 1.000000 .
F18 F 0.1101(2) 0.4429(2) 0.16240(12) 0.0889(12) Uani 1.000000 .
F19 F 0.48566(13) 0.81653(19) 0.48282(10) 0.0411(5) Uani 1.000000 .
F20 F 0.40756(14) 0.67531(18) 0.51541(10) 0.0391(5) Uani 1.000000 .
F21 F 0.36048(14) 0.83515(18) 0.54431(9) 0.0406(5) Uani 1.000000 .
F22 F 0.33969(17) 0.77627(18) 0.17573(11) 0.0522(6) Uani 1.000000 .
F23 F 0.41966(15) 0.9098(3) 0.22797(11) 0.0649(8) Uani 1.000000 .
F24 F 0.27462(14) 0.93181(16) 0.18641(9) 0.0376(4) Uani 1.000000 .
HA H 0.634(4) 0.391(5) 0.394(3) 0.090(18) Uiso 1.000000 .
HB H 0.514(3) 0.350(4) 0.435(3) 0.057(13) Uiso 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 1.13(4) . ?
C1 C2 1.377(4) . ?
C1 NA 1.360(3) . ?
C2 H2 1.03(4) . ?
C2 C3 1.393(5) . ?
C3 H3 1.11(4) . ?
C3 C4 1.380(5) . ?
C4 H4 1.07(5) . ?
C4 C5 1.412(4) . ?
C5 NA 1.359(4) . ?
C5 N2 1.347(4) . ?
C6 H6A 1.13(5) . ?
C6 H6B 1.09(5) . ?
C6 H6C 1.13(5) . ?
C6 N2 1.456(4) . ?
C7 H7A 1.13(6) . ?
C7 H7B 1.08(6) . ?
C7 H7C 1.01(5) . ?
C7 SiB 1.886(4) . ?
C8 H8A 1.07(4) . ?
C8 H8B 1.16(5) . ?
C8 H8C 1.04(4) . ?
C8 SiB 1.873(4) . ?
C11 H11 1.10(3) . ?
C11 C12 1.374(4) . ?
C11 NB 1.345(4) . ?
C12 H12 1.04(4) . ?
C12 C13 1.393(4) . ?
C13 H13 1.03(3) . ?
C13 C14 1.369(5) . ?
C14 H14 1.11(5) . ?
C14 C15 1.415(4) . ?
C15 NB 1.358(4) . ?
C15 N4 1.359(4) . ?
C16 H16A 1.07(5) . ?
C16 H16B 1.13(6) . ?
C16 H16C 1.10(4) . ?
C16 N4 1.457(4) . ?
C17 H17A 1.06(5) . ?
C17 H17B 1.10(5) . ?
C17 H17C 1.01(6) . ?
C17 SiC 1.863(3) . ?
C18 H18A 1.07(4) . ?
C18 H18B 1.18(5) . ?
C18 H18C 1.03(6) . ?
C18 SiC 1.879(3) . ?
C21 H21 1.05(4) . ?
C21 C22 1.378(4) . ?
C21 NC 1.356(4) . ?
C22 H22 1.05(4) . ?
C22 C23 1.400(4) . ?
C23 H23 1.14(5) . ?
C23 C24 1.373(5) . ?
C24 H24 1.06(4) . ?
C24 C25 1.417(4) . ?
C25 NC 1.365(3) . ?
C25 N6 1.347(4) . ?
C26 H26A 1.08(6) . ?
C26 H26B 1.19(5) . ?
C26 H26C 1.04(5) . ?
C26 N6 1.454(4) . ?
C27 H27A 1.00(6) . ?
C27 H27B 1.09(5) . ?
C27 H27C 1.15(5) . ?
C27 SiA 1.865(4) . ?
C28 H28A 1.10(6) . ?
C28 H28B 1.09(7) . ?
C28 H28C 1.13(6) . ?
C28 SiA 1.873(4) . ?
C51 C52 1.409(4) . ?
C51 C56 1.402(4) . ?
C51 B1 1.642(4) . ?
C52 H52 1.11(4) . ?
C52 C53 1.395(4) . ?
C53 C54 1.395(4) . ?
C53 C57 1.501(4) . ?
C54 H54 1.14(4) . ?
C54 C55 1.385(4) . ?
C55 C56 1.395(4) . ?
C55 C58 1.507(4) . ?
C56 H56 1.16(4) . ?
C57 F1 1.330(4) . ?
C57 F2 1.324(4) . ?
C57 F3 1.342(4) . ?
C58 F4 1.325(3) . ?
C58 F5 1.320(4) . ?
C58 F6 1.328(3) . ?
C61 C62 1.403(4) . ?
C61 C66 1.405(4) . ?
C61 B1 1.640(4) . ?
C62 H62 1.16(4) . ?
C62 C63 1.392(4) . ?
C63 C64 1.391(4) . ?
C63 C67 1.511(4) . ?
C64 H64 1.11(4) . ?
C64 C65 1.396(4) . ?
C65 C66 1.395(4) . ?
C65 C68 1.495(4) . ?
C66 H66 1.11(4) . ?
C67 F7 1.334(4) . ?
C67 F8 1.325(4) . ?
C67 F9 1.323(4) . ?
C68 F10 1.257(4) . ?
C68 F11 1.334(4) . ?
C68 F12 1.298(4) . ?
C71 C72 1.398(4) . ?
C71 C76 1.402(4) . ?
C71 B1 1.622(4) . ?
C72 H72 1.06(3) . ?
C72 C73 1.397(4) . ?
C73 C74 1.384(4) . ?
C73 C77 1.499(4) . ?
C74 H74 1.05(4) . ?
C74 C75 1.386(4) . ?
C75 C76 1.391(4) . ?
C75 C78 1.509(4) . ?
C76 H76 1.06(4) . ?
C77 F13 1.343(3) . ?
C77 F14 1.330(4) . ?
C77 F15 1.341(4) . ?
C78 F16 1.305(4) . ?
C78 F17 1.313(4) . ?
C78 F18 1.323(4) . ?
C81 C82 1.406(4) . ?
C81 C86 1.392(4) . ?
C81 B1 1.640(4) . ?
C82 H82 1.07(4) . ?
C82 C83 1.385(4) . ?
C83 C84 1.394(4) . ?
C83 C87 1.507(4) . ?
C84 H84 1.02(4) . ?
C84 C85 1.397(4) . ?
C85 C86 1.398(4) . ?
C85 C88 1.503(4) . ?
C86 H86 1.08(4) . ?
C87 F19 1.324(3) . ?
C87 F20 1.342(4) . ?
C87 F21 1.338(3) . ?
C88 F22 1.322(4) . ?
C88 F23 1.330(4) . ?
C88 F24 1.340(4) . ?
NA Ru 2.165(2) . ?
N2 SiB 1.784(3) . ?
NB Ru 2.247(2) . ?
N4 SiC 1.774(3) . ?
NC Ru 2.240(2) . ?
N6 SiA 1.775(3) . ?
SiB Ru 2.4098(8) . ?
SiC Ru 2.3939(8) . ?
SiC HB 1.90(5) . ?
SiA Ru 2.4563(8) . ?
SiA HA 1.72(6) . ?
Ru HA 1.58(6) . ?
Ru HB 1.47(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
C2 C1 H1 119(2) . . ?
NA C1 H1 116(2) . . ?
NA C1 C2 124.1(3) . . ?
H2 C2 C1 122(2) . . ?
C3 C2 C1 117.6(3) . . ?
C3 C2 H2 120(2) . . ?
H3 C3 C2 123.4(19) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 117.2(19) . . ?
H4 C4 C3 116(3) . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 123(3) . . ?
NA C5 C4 119.8(3) . . ?
N2 C5 C4 122.3(3) . . ?
N2 C5 NA 117.9(3) . . ?
H6B C6 H6A 110(3) . . ?
H6C C6 H6A 103(3) . . ?
H6C C6 H6B 116(4) . . ?
N2 C6 H6A 113(2) . . ?
N2 C6 H6B 106(2) . . ?
N2 C6 H6C 109(2) . . ?
H7B C7 H7A 113(4) . . ?
H7C C7 H7A 110(4) . . ?
H7C C7 H7B 103(4) . . ?
SiB C7 H7A 114(3) . . ?
SiB C7 H7B 107(3) . . ?
SiB C7 H7C 109(3) . . ?
H8B C8 H8A 111(3) . . ?
H8C C8 H8A 109(3) . . ?
H8C C8 H8B 102(3) . . ?
SiB C8 H8A 108(2) . . ?
SiB C8 H8B 116(2) . . ?
SiB C8 H8C 112(2) . . ?
C12 C11 H11 124.8(18) . . ?
NB C11 H11 111.1(18) . . ?
NB C11 C12 124.1(3) . . ?
H12 C12 C11 120(2) . . ?
C13 C12 C11 117.5(3) . . ?
C13 C12 H12 122(2) . . ?
H13 C13 C12 124.1(18) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 115.7(19) . . ?
H14 C14 C13 118(2) . . ?
C15 C14 C13 119.5(3) . . ?
C15 C14 H14 122(2) . . ?
NB C15 C14 120.2(3) . . ?
N4 C15 C14 121.9(3) . . ?
N4 C15 NB 117.8(2) . . ?
H16B C16 H16A 106(4) . . ?
H16C C16 H16A 98(3) . . ?
H16C C16 H16B 105(3) . . ?
N4 C16 H16A 118(2) . . ?
N4 C16 H16B 113(3) . . ?
N4 C16 H16C 115(2) . . ?
H17B C17 H17A 108(4) . . ?
H17C C17 H17A 108(4) . . ?
H17C C17 H17B 99(4) . . ?
SiC C17 H17A 115(3) . . ?
SiC C17 H17B 111(2) . . ?
SiC C17 H17C 114(3) . . ?
H18B C18 H18A 97(3) . . ?
H18C C18 H18A 121(4) . . ?
H18C C18 H18B 114(4) . . ?
SiC C18 H18A 103(2) . . ?
SiC C18 H18B 113(3) . . ?
SiC C18 H18C 108(3) . . ?
C22 C21 H21 120(2) . . ?
NC C21 H21 116(2) . . ?
NC C21 C22 123.7(3) . . ?
H22 C22 C21 121(2) . . ?
C23 C22 C21 118.2(3) . . ?
C23 C22 H22 121(2) . . ?
H23 C23 C22 124(2) . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 117(2) . . ?
H24 C24 C23 119(2) . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24 121(2) . . ?
NC C25 C24 120.3(3) . . ?
N6 C25 C24 121.9(3) . . ?
N6 C25 NC 117.9(3) . . ?
H26B C26 H26A 124(4) . . ?
H26C C26 H26A 94(4) . . ?
H26C C26 H26B 105(3) . . ?
N6 C26 H26A 118(3) . . ?
N6 C26 H26B 103(2) . . ?
N6 C26 H26C 112(3) . . ?
H27B C27 H27A 116(4) . . ?
H27C C27 H27A 108(4) . . ?
H27C C27 H27B 98(3) . . ?
SiA C27 H27A 113(3) . . ?
SiA C27 H27B 112(2) . . ?
SiA C27 H27C 110(3) . . ?
H28B C28 H28A 113(4) . . ?
H28C C28 H28A 112(4) . . ?
H28C C28 H28B 96(4) . . ?
SiA C28 H28A 105(3) . . ?
SiA C28 H28B 114(4) . . ?
SiA C28 H28C 117(3) . . ?
C56 C51 C52 115.6(2) . . ?
B1 C51 C52 120.4(2) . . ?
B1 C51 C56 123.5(2) . . ?
H52 C52 C51 120.7(18) . . ?
C53 C52 C51 122.1(3) . . ?
C53 C52 H52 117.1(18) . . ?
C54 C53 C52 120.7(3) . . ?
C57 C53 C52 119.7(3) . . ?
C57 C53 C54 119.6(3) . . ?
H54 C54 C53 115.3(18) . . ?
C55 C54 C53 118.3(3) . . ?
C55 C54 H54 126.4(18) . . ?
C56 C55 C54 120.7(3) . . ?
C58 C55 C54 119.4(2) . . ?
C58 C55 C56 119.9(2) . . ?
C55 C56 C51 122.5(3) . . ?
H56 C56 C51 117.1(19) . . ?
H56 C56 C55 120.3(19) . . ?
F1 C57 C53 111.7(3) . . ?
F2 C57 C53 113.1(2) . . ?
F2 C57 F1 108.0(3) . . ?
F3 C57 C53 111.1(3) . . ?
F3 C57 F1 106.1(2) . . ?
F3 C57 F2 106.5(3) . . ?
F4 C58 C55 112.7(2) . . ?
F5 C58 C55 112.6(2) . . ?
F5 C58 F4 107.5(3) . . ?
F6 C58 C55 111.8(3) . . ?
F6 C58 F4 106.1(2) . . ?
F6 C58 F5 105.7(2) . . ?
C66 C61 C62 116.2(2) . . ?
B1 C61 C62 123.1(2) . . ?
B1 C61 C66 120.1(2) . . ?
H62 C62 C61 120.6(17) . . ?
C63 C62 C61 121.6(3) . . ?
C63 C62 H62 117.6(17) . . ?
C64 C63 C62 121.7(3) . . ?
C67 C63 C62 118.2(3) . . ?
C67 C63 C64 120.1(3) . . ?
H64 C64 C63 123(2) . . ?
C65 C64 C63 117.4(2) . . ?
C65 C64 H64 119(2) . . ?
C66 C65 C64 121.1(3) . . ?
C68 C65 C64 120.5(3) . . ?
C68 C65 C66 118.5(3) . . ?
C65 C66 C61 122.0(3) . . ?
H66 C66 C61 115(2) . . ?
H66 C66 C65 123(2) . . ?
F7 C67 C63 111.0(2) . . ?
F8 C67 C63 111.9(2) . . ?
F8 C67 F7 106.9(3) . . ?
F9 C67 C63 113.0(3) . . ?
F9 C67 F7 106.6(3) . . ?
F9 C67 F8 107.1(2) . . ?
F10 C68 C65 114.2(3) . . ?
F11 C68 C65 110.7(3) . . ?
F11 C68 F10 106.0(3) . . ?
F12 C68 C65 113.1(3) . . ?
F12 C68 F10 110.6(3) . . ?
F12 C68 F11 101.2(3) . . ?
C76 C71 C72 116.0(3) . . ?
B1 C71 C72 123.2(2) . . ?
B1 C71 C76 120.4(2) . . ?
H72 C72 C71 123.6(18) . . ?
C73 C72 C71 121.8(3) . . ?
C73 C72 H72 114.5(18) . . ?
C74 C73 C72 121.2(3) . . ?
C77 C73 C72 118.2(3) . . ?
C77 C73 C74 120.6(3) . . ?
H74 C74 C73 124(2) . . ?
C75 C74 C73 117.8(3) . . ?
C75 C74 H74 118(2) . . ?
C76 C75 C74 121.1(3) . . ?
C78 C75 C74 119.6(3) . . ?
C78 C75 C76 119.3(3) . . ?
C75 C76 C71 122.0(3) . . ?
H76 C76 C71 115(2) . . ?
H76 C76 C75 123(2) . . ?
F13 C77 C73 112.0(2) . . ?
F14 C77 C73 112.4(2) . . ?
F14 C77 F13 106.7(3) . . ?
F15 C77 C73 112.5(2) . . ?
F15 C77 F13 106.1(2) . . ?
F15 C77 F14 106.7(3) . . ?
F16 C78 C75 114.0(3) . . ?
F17 C78 C75 111.7(3) . . ?
F17 C78 F16 106.8(3) . . ?
F18 C78 C75 111.7(3) . . ?
F18 C78 F16 106.1(3) . . ?
F18 C78 F17 106.1(3) . . ?
C86 C81 C82 115.7(2) . . ?
B1 C81 C82 119.5(2) . . ?
B1 C81 C86 124.6(2) . . ?
H82 C82 C81 119(2) . . ?
C83 C82 C81 123.0(3) . . ?
C83 C82 H82 118(2) . . ?
C84 C83 C82 120.7(2) . . ?
C87 C83 C82 118.3(2) . . ?
C87 C83 C84 121.0(2) . . ?
H84 C84 C83 123(2) . . ?
C85 C84 C83 117.2(3) . . ?
C85 C84 H84 119(2) . . ?
C86 C85 C84 121.5(3) . . ?
C88 C85 C84 119.7(2) . . ?
C88 C85 C86 118.8(2) . . ?
C85 C86 C81 121.7(2) . . ?
H86 C86 C81 120(2) . . ?
H86 C86 C85 118(2) . . ?
F19 C87 C83 113.3(2) . . ?
F20 C87 C83 111.5(2) . . ?
F20 C87 F19 107.0(2) . . ?
F21 C87 C83 110.9(2) . . ?
F21 C87 F19 108.2(2) . . ?
F21 C87 F20 105.5(2) . . ?
F22 C88 C85 112.6(3) . . ?
F23 C88 C85 112.6(2) . . ?
F23 C88 F22 108.5(3) . . ?
F24 C88 C85 112.5(2) . . ?
F24 C88 F22 105.2(2) . . ?
F24 C88 F23 104.9(3) . . ?
C5 NA C1 118.5(2) . . ?
Ru NA C1 120.18(18) . . ?
Ru NA C5 121.07(18) . . ?
C6 N2 C5 118.5(3) . . ?
SiB N2 C5 122.8(2) . . ?
SiB N2 C6 118.6(2) . . ?
C15 NB C11 118.5(2) . . ?
Ru NB C11 121.47(19) . . ?
Ru NB C15 119.53(18) . . ?
C16 N4 C15 118.5(3) . . ?
SiC N4 C15 120.74(19) . . ?
SiC N4 C16 118.2(2) . . ?
C25 NC C21 118.3(2) . . ?
Ru NC C21 120.69(18) . . ?
Ru NC C25 120.7(2) . . ?
C26 N6 C25 118.8(3) . . ?
SiA N6 C25 122.9(2) . . ?
SiA N6 C26 118.3(2) . . ?
C8 SiB C7 105.9(2) . . ?
N2 SiB C7 105.04(17) . . ?
N2 SiB C8 105.76(16) . . ?
Ru SiB C7 121.18(15) . . ?
Ru SiB C8 119.13(12) . . ?
Ru SiB N2 97.42(8) . . ?
C18 SiC C17 109.36(16) . . ?
N4 SiC C17 107.70(15) . . ?
N4 SiC C18 106.05(14) . . ?
Ru SiC C17 117.87(13) . . ?
Ru SiC C18 115.41(11) . . ?
Ru SiC N4 98.97(9) . . ?
HB SiC C17 92.7(14) . . ?
HB SiC C18 103.0(14) . . ?
HB SiC N4 136.0(14) . . ?
HB SiC Ru 37.9(14) . . ?
C28 SiA C27 106.9(2) . . ?
N6 SiA C27 107.63(16) . . ?
N6 SiA C28 107.03(18) . . ?
Ru SiA C27 118.10(13) . . ?
Ru SiA C28 117.54(12) . . ?
Ru SiA N6 98.35(9) . . ?
HA SiA C27 104.1(19) . . ?
HA SiA C28 90.7(19) . . ?
HA SiA N6 136.8(19) . . ?
HA SiA Ru 39.8(19) . . ?
NB Ru NA 93.48(8) . . ?
NC Ru NA 87.16(8) . . ?
NC Ru NB 86.86(8) . . ?
SiB Ru NA 80.58(6) . . ?
SiB Ru NB 169.95(7) . . ?
SiB Ru NC 84.77(6) . . ?
SiC Ru NA 86.34(6) . . ?
SiC Ru NB 79.04(6) . . ?
SiC Ru NC 164.07(6) . . ?
SiC Ru SiB 108.44(3) . . ?
SiA Ru NA 162.56(7) . . ?
SiA Ru NB 94.95(6) . . ?
SiA Ru NC 78.09(6) . . ?
SiA Ru SiB 88.76(3) . . ?
SiA Ru SiC 110.25(3) . . ?
HA Ru NA 153(2) . . ?
HA Ru NB 80(2) . . ?
HA Ru NC 119(2) . . ?
HA Ru SiB 109(2) . . ?
HA Ru SiC 67(2) . . ?
HA Ru SiA 44(2) . . ?
HB Ru NA 85.5(18) . . ?
HB Ru NB 131.5(18) . . ?
HB Ru NC 141.2(19) . . ?
HB Ru SiB 56.5(19) . . ?
HB Ru SiC 52.5(18) . . ?
HB Ru SiA 100.1(17) . . ?
HB Ru HA 79(3) . . ?
C61 B1 C51 102.1(2) . . ?
C71 B1 C51 114.3(2) . . ?
C71 B1 C61 112.0(2) . . ?
C81 B1 C51 111.4(2) . . ?
C81 B1 C61 113.1(2) . . ?
C81 B1 C71 104.2(2) . . ?
Ru HA SiA 96(3) . . ?
Ru HB SiC 90(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT351_MIGKIY_isotropic_cc-pVTZ-DK 
;
PROBLEM: Long   C-H (X0.96,N1.08A) 
RESPONSE: Hydrogen positions were refined without restraints with
Hirshfeld Atom Refinement, therefore some C-H bonds longer than typical
may occur.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_NOBBOX_IAM
_database_code_depnum_ccdc_archive 'CCDC 2044023'
loop_
_audit_author_name
_audit_author_address
'Magdalena Woinska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2021-02-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C27 H55 N9 Ru Si3'
_chemical_formula_sum            'C27 H55 N9 Ru Si3'
_chemical_formula_weight         691.120
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
N 0.00610 0.00330 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Si 0.08170 0.07040 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Ru -1.25940 0.83630 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.3827(2)
_cell_length_b                   18.4666(5)
_cell_length_c                   18.9153(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.516(1)
_cell_angle_gamma                90
_cell_volume                     3274.23(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.77
_cell_measurement_theta_min      2.46
_cell_measurement_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.9877
_exptl_absorpt_correction_T_min  0.8963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1460.215
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.8798
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49277
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.8798
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         36.39
_diffrn_reflns_theta_min         1.54
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.8798
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              29
_reflns_limit_k_min              0
_reflns_limit_l_max              29
_reflns_limit_l_min              0
_reflns_number_gt                11599
_reflns_number_total             14045
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_refine_diff_density_max         0.6700
_refine_diff_density_min         -0.4703
_refine_diff_density_rms         0.1183
_refine_ls_d_res_high            0.5990
_refine_ls_d_res_low             13.2074
_refine_ls_goodness_of_fit_ref   1.0120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     365
_refine_ls_number_reflns         14045
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.0120
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0258P)²+1.3798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0627
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1A(0.03) H1B(0.03) H1C(0.03) H3A(0.017) H3B(0.017) H4A(0.021)
 H4B(0.021) H5A(0.025) H5B(0.025) H7A(0.032) H7B(0.032) H8A(0.025) H8B(0.025)
 H9A(0.021) H9B(0.021) H10A(0.033) H10B(0.033) H10C(0.033) H11A(0.022)
 H11B(0.022) H12A(0.024) H12B(0.024) H13A(0.027) H13B(0.027) H15A(0.026)
 H15B(0.026) H16A(0.023) H16B(0.023) H17A(0.02) H17B(0.02) H19A(0.03)
 H19B(0.03) H19C(0.03) H20A(0.03) H20B(0.03) H20C(0.03) H21A(0.028) H21B(0.028)
 H21C(0.028) H22A(0.021) H22B(0.021) H23A(0.024) H23B(0.024) H24A(0.026)
 H24B(0.026) H26A(0.023) H26B(0.023) H27A(0.023) H27B(0.023) H28A(0.02)
 H28B(0.02) H30A(0.035) H30B(0.035) H30C(0.035)
 Fixed X: H1A(0.1227) H1B(0.2103) H1C(0.137) H3A(0.4803) H3B(0.4223)
 H4A(0.1857) H4B(0.2894) H5A(0.1403) H5B(0.3063) H7A(0.2262) H7B(0.0825)
 H8A(0.3287) H8B(0.1696) H9A(0.092) H9B(0.2149) H10A(0.3737) H10B(0.4986)
 H10C(0.5123) H11A(0.3025) H11B(0.353) H12A(0.1091) H12B(0.1233) H13A(-0.0492)
 H13B(0.0217) H15A(-0.0412) H15B(-0.0613) H16A(0.1489) H16B(0.0224)
 H17A(0.1254) H17B(0.2412) H19A(0.5978) H19B(0.7191) H19C(0.5977) H20A(0.5451)
 H20B(0.6535) H20C(0.4915) H21A(0.5795) H21B(0.5731) H21C(0.7222) H22A(0.8783)
 H22B(0.961) H23A(0.9543) H23B(0.783) H24A(0.9719) H24B(0.8463) H26A(0.7059)
 H26B(0.8497) H27A(0.6362) H27B(0.7285) H28A(0.4827) H28B(0.4838) H30A(0.8932)
 H30B(0.7798) H30C(0.8432)
 Fixed Y: H1A(0.7303) H1B(0.7147) H1C(0.792) H3A(0.8359) H3B(0.7548)
 H4A(0.8001) H4B(0.8334) H5A(0.9218) H5B(0.9418) H7A(1.0194) H7B(0.9784)
 H8A(0.9987) H8B(1.0262) H9A(0.9038) H9B(0.9203) H10A(0.8617) H10B(0.8027)
 H10C(0.8727) H11A(0.482) H11B(0.5293) H12A(0.4981) H12B(0.5843) H13A(0.5594)
 H13B(0.484) H15A(0.5352) H15B(0.6181) H16A(0.5644) H16B(0.6197) H17A(0.7094)
 H17B(0.6834) H19A(0.5324) H19B(0.5602) H19C(0.5064) H20A(0.599) H20B(0.6609)
 H20C(0.6809) H21A(0.9101) H21B(0.921) H21C(0.9276) H22A(0.8606) H22B(0.7846)
 H23A(0.8395) H23B(0.8372) H24A(0.7161) H24B(0.7344) H26A(0.6227) H26B(0.5953)
 H27A(0.5268) H27B(0.5547) H28A(0.5834) H28B(0.6291) H30A(0.8298) H30B(0.8243)
 H30C(0.7522)
 Fixed Z: H1A(0.2861) H1B(0.217) H1C(0.2273) H3A(0.5391) H3B(0.5469)
 H4A(0.5563) H4B(0.6178) H5A(0.5528) H5B(0.5609) H7A(0.4602) H7B(0.4349)
 H8A(0.3538) H8B(0.3336) H9A(0.3224) H9B(0.2684) H10A(0.1964) H10B(0.1979)
 H10C(0.2477) H11A(0.2769) H11B(0.2114) H12A(0.1925) H12B(0.2008) H13A(0.2767)
 H13B(0.3005) H15A(0.4172) H15B(0.3938) H16A(0.4947) H16B(0.5109) H17A(0.4409)
 H17B(0.5002) H19A(0.3828) H19B(0.3325) H19C(0.3021) H20A(0.1863) H20B(0.2136)
 H20C(0.1919) H21A(0.4497) H21B(0.3656) H21C(0.4096) H22A(0.4873) H22B(0.4918)
 H23A(0.6062) H23B(0.6005) H24A(0.6103) H24B(0.6621) H26A(0.6446) H26B(0.6106)
 H27A(0.574) H27B(0.5099) H28A(0.4881) H28B(0.5601) H30A(0.3511) H30B(0.2856)
 H30C(0.3218)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
C1 C 0.18565(13) 0.75148(7) 0.25172(7) 0.0192(2) Uani 1.000000 .
H1A H 0.122700 0.730300 0.286100 0.030000 Uiso 1.000000 .
H1B H 0.210300 0.714700 0.217000 0.030000 Uiso 1.000000 .
H1C H 0.137000 0.792000 0.227300 0.030000 Uiso 1.000000 .
C2 C 0.29852(12) 0.85555(6) 0.42315(6) 0.01214(19) Uani 1.000000 .
C3 C 0.39748(12) 0.80382(7) 0.52878(6) 0.0141(2) Uani 1.000000 .
H3A H 0.480300 0.835900 0.539100 0.017000 Uiso 1.000000 .
H3B H 0.422300 0.754800 0.546900 0.017000 Uiso 1.000000 .
C4 C 0.26888(13) 0.83213(7) 0.56609(6) 0.0167(2) Uani 1.000000 .
H4A H 0.185700 0.800100 0.556300 0.021000 Uiso 1.000000 .
H4B H 0.289400 0.833400 0.617800 0.021000 Uiso 1.000000 .
C5 C 0.23668(15) 0.90736(7) 0.53896(7) 0.0204(2) Uani 1.000000 .
H5A H 0.140300 0.921800 0.552800 0.025000 Uiso 1.000000 .
H5B H 0.306300 0.941800 0.560900 0.025000 Uiso 1.000000 .
C7 C 0.18752(17) 0.97802(7) 0.43217(8) 0.0255(3) Uani 1.000000 .
H7A H 0.226200 1.019400 0.460200 0.032000 Uiso 1.000000 .
H7B H 0.082500 0.978400 0.434900 0.032000 Uiso 1.000000 .
C8 C 0.22608(14) 0.98672(7) 0.35632(7) 0.0205(2) Uani 1.000000 .
H8A H 0.328700 0.998700 0.353800 0.025000 Uiso 1.000000 .
H8B H 0.169600 1.026200 0.333600 0.025000 Uiso 1.000000 .
C9 C 0.19422(13) 0.91587(7) 0.31903(7) 0.0168(2) Uani 1.000000 .
H9A H 0.092000 0.903800 0.322400 0.021000 Uiso 1.000000 .
H9B H 0.214900 0.920300 0.268400 0.021000 Uiso 1.000000 .
C10 C 0.44587(15) 0.83695(7) 0.22654(7) 0.0211(2) Uani 1.000000 .
H10A H 0.373700 0.861700 0.196400 0.033000 Uiso 1.000000 .
H10B H 0.498600 0.802700 0.197900 0.033000 Uiso 1.000000 .
H10C H 0.512300 0.872700 0.247700 0.033000 Uiso 1.000000 .
C11 C 0.28993(13) 0.52889(7) 0.25203(7) 0.0178(2) Uani 1.000000 .
H11A H 0.302500 0.482000 0.276900 0.022000 Uiso 1.000000 .
H11B H 0.353000 0.529300 0.211400 0.022000 Uiso 1.000000 .
C12 C 0.13596(13) 0.53751(8) 0.22577(7) 0.0195(2) Uani 1.000000 .
H12A H 0.109100 0.498100 0.192500 0.024000 Uiso 1.000000 .
H12B H 0.123300 0.584300 0.200800 0.024000 Uiso 1.000000 .
C13 C 0.04261(13) 0.53511(8) 0.28916(7) 0.0218(3) Uani 1.000000 .
H13A H -0.049200 0.559400 0.276700 0.027000 Uiso 1.000000 .
H13B H 0.021700 0.484000 0.300500 0.027000 Uiso 1.000000 .
C15 C 0.01008(13) 0.58090(8) 0.40820(7) 0.0207(2) Uani 1.000000 .
H15A H -0.041200 0.535200 0.417200 0.026000 Uiso 1.000000 .
H15B H -0.061300 0.618100 0.393800 0.026000 Uiso 1.000000 .
C16 C 0.09023(13) 0.60491(7) 0.47502(7) 0.0187(2) Uani 1.000000 .
H16A H 0.148900 0.564400 0.494700 0.023000 Uiso 1.000000 .
H16B H 0.022400 0.619700 0.510900 0.023000 Uiso 1.000000 .
C17 C 0.18564(12) 0.66813(7) 0.45701(7) 0.0162(2) Uani 1.000000 .
H17A H 0.125400 0.709400 0.440900 0.020000 Uiso 1.000000 .
H17B H 0.241200 0.683400 0.500200 0.020000 Uiso 1.000000 .
C18 C 0.23857(11) 0.60406(6) 0.35275(6) 0.01203(19) Uani 1.000000 .
C19 C 0.61827(13) 0.54681(7) 0.33439(7) 0.0197(2) Uani 1.000000 .
H19A H 0.597800 0.532400 0.382800 0.030000 Uiso 1.000000 .
H19B H 0.719100 0.560200 0.332500 0.030000 Uiso 1.000000 .
H19C H 0.597700 0.506400 0.302100 0.030000 Uiso 1.000000 .
C20 C 0.55441(14) 0.64400(7) 0.21347(7) 0.0198(2) Uani 1.000000 .
H20A H 0.545100 0.599000 0.186300 0.030000 Uiso 1.000000 .
H20B H 0.653500 0.660900 0.213600 0.030000 Uiso 1.000000 .
H20C H 0.491500 0.680900 0.191900 0.030000 Uiso 1.000000 .
C21 C 0.63032(14) 0.90223(7) 0.40622(7) 0.0185(2) Uani 1.000000 .
H21A H 0.579500 0.910100 0.449700 0.028000 Uiso 1.000000 .
H21B H 0.573100 0.921000 0.365600 0.028000 Uiso 1.000000 .
H21C H 0.722200 0.927600 0.409600 0.028000 Uiso 1.000000 .
C22 C 0.87463(12) 0.81065(7) 0.50608(7) 0.0170(2) Uani 1.000000 .
H22A H 0.878300 0.860600 0.487300 0.021000 Uiso 1.000000 .
H22B H 0.961000 0.784600 0.491800 0.021000 Uiso 1.000000 .
C23 C 0.87082(13) 0.81266(7) 0.58600(7) 0.0194(2) Uani 1.000000 .
H23A H 0.954300 0.839500 0.606200 0.024000 Uiso 1.000000 .
H23B H 0.783000 0.837200 0.600500 0.024000 Uiso 1.000000 .
C24 C 0.87360(14) 0.73543(8) 0.61219(7) 0.0213(2) Uani 1.000000 .
H24A H 0.971900 0.716100 0.610300 0.026000 Uiso 1.000000 .
H24B H 0.846300 0.734400 0.662100 0.026000 Uiso 1.000000 .
C26 C 0.75579(13) 0.61813(7) 0.59977(7) 0.0189(2) Uani 1.000000 .
H26A H 0.705900 0.622700 0.644600 0.023000 Uiso 1.000000 .
H26B H 0.849700 0.595300 0.610600 0.023000 Uiso 1.000000 .
C27 C 0.66931(13) 0.57037(7) 0.54920(7) 0.0186(2) Uani 1.000000 .
H27A H 0.636200 0.526800 0.574000 0.023000 Uiso 1.000000 .
H27B H 0.728500 0.554700 0.509900 0.023000 Uiso 1.000000 .
C28 C 0.54252(12) 0.61396(7) 0.52054(7) 0.0157(2) Uani 1.000000 .
H28A H 0.482700 0.583400 0.488100 0.020000 Uiso 1.000000 .
H28B H 0.483800 0.629100 0.560100 0.020000 Uiso 1.000000 .
C29 C 0.70184(12) 0.71245(6) 0.50974(6) 0.01272(19) Uani 1.000000 .
C30 C 0.81278(14) 0.80206(8) 0.33043(8) 0.0229(3) Uani 1.000000 .
H30A H 0.893200 0.829800 0.351100 0.035000 Uiso 1.000000 .
H30B H 0.779800 0.824300 0.285600 0.035000 Uiso 1.000000 .
H30C H 0.843200 0.752200 0.321800 0.035000 Uiso 1.000000 .
N1 N 0.28150(11) 0.85854(5) 0.35159(5) 0.01358(17) Uani 1.000000 .
N2 N 0.74727(10) 0.77389(5) 0.47680(5) 0.01379(17) Uani 1.000000 .
N3 N 0.32773(10) 0.58824(5) 0.29996(5) 0.01323(17) Uani 1.000000 .
N5 N 0.24364(12) 0.91083(6) 0.46251(6) 0.01667(19) Uani 1.000000 .
N6 N 0.10805(10) 0.56987(6) 0.35161(6) 0.01613(19) Uani 1.000000 .
N9 N 0.77682(11) 0.68968(6) 0.56993(6) 0.01719(19) Uani 1.000000 .
NA N 0.36838(10) 0.80022(5) 0.45232(5) 0.01162(16) Uani 1.000000 .
NB N 0.28387(10) 0.64967(5) 0.40206(5) 0.01215(17) Uani 1.000000 .
NC N 0.58982(10) 0.67794(5) 0.48268(5) 0.01264(17) Uani 1.000000 .
SiA Si 0.50298(3) 0.627127(18) 0.307235(17) 0.01187(6) Uani 1.000000 .
SiB Si 0.66206(3) 0.801708(18) 0.393774(18) 0.01216(6) Uani 1.000000 .
SiC Si 0.35523(3) 0.785883(18) 0.299554(17) 0.01220(6) Uani 1.000000 .
Ru1 Ru 0.474477(9) 0.720508(5) 0.386821(5) 0.00920(2) Uani 1.000000 .
HA H 0.609(2) 0.7003(11) 0.3468(11) 0.039(5) Uiso 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9790(14) . ?
C1 H1B 0.9795(13) . ?
C1 H1C 0.9814(13) . ?
C1 SiC 1.9046(13) . ?
C2 N1 1.3571(15) . ?
C2 N5 1.3766(15) . ?
C2 NA 1.3215(15) . ?
C3 H3A 0.9898(12) . ?
C3 H3B 0.9920(12) . ?
C3 C4 1.5172(16) . ?
C3 NA 1.4615(15) . ?
C4 H4A 0.9902(13) . ?
C4 H4B 0.9888(12) . ?
C4 C5 1.5070(18) . ?
C5 H5A 0.9891(13) . ?
C5 H5B 0.9897(14) . ?
C5 N5 1.4518(16) . ?
C7 H7A 0.9898(15) . ?
C7 H7B 0.9890(16) . ?
C7 C8 1.504(2) . ?
C7 N5 1.4560(17) . ?
C8 H8A 0.9911(14) . ?
C8 H8B 0.9885(13) . ?
C8 C9 1.5100(18) . ?
C9 H9A 0.9894(12) . ?
C9 H9B 0.9889(13) . ?
C9 N1 1.4583(15) . ?
C10 H10A 0.9790(14) . ?
C10 H10B 0.9807(13) . ?
C10 H10C 0.9812(14) . ?
C10 SiC 1.9035(13) . ?
C11 H11A 0.9901(14) . ?
C11 H11B 0.9903(12) . ?
C11 C12 1.5152(18) . ?
C11 N3 1.4562(15) . ?
C12 H12A 0.9876(13) . ?
C12 H12B 0.9894(14) . ?
C12 C13 1.5163(18) . ?
C13 H13A 0.9904(14) . ?
C13 H13B 0.9894(14) . ?
C13 N6 1.4563(16) . ?
C15 H15A 0.9900(13) . ?
C15 H15B 0.9892(14) . ?
C15 C16 1.5088(19) . ?
C15 N6 1.4555(16) . ?
C16 H16A 0.9915(14) . ?
C16 H16B 0.9890(12) . ?
C16 C17 1.5190(17) . ?
C17 H17A 0.9889(13) . ?
C17 H17B 0.9905(13) . ?
C17 NB 1.4596(14) . ?
C18 N3 1.3623(14) . ?
C18 N6 1.3771(14) . ?
C18 NB 1.3135(15) . ?
C19 H19A 0.9806(14) . ?
C19 H19B 0.9800(12) . ?
C19 H19C 0.9781(13) . ?
C19 SiA 1.8935(13) . ?
C20 H20A 0.9791(13) . ?
C20 H20B 0.9806(13) . ?
C20 H20C 0.9788(14) . ?
C20 SiA 1.8843(13) . ?
C21 H21A 0.9795(13) . ?
C21 H21B 0.9810(13) . ?
C21 H21C 0.9808(12) . ?
C21 SiB 1.8963(13) . ?
C22 H22A 0.9896(13) . ?
C22 H22B 0.9902(12) . ?
C22 C23 1.5141(18) . ?
C22 N2 1.4620(15) . ?
C23 H23A 0.9894(12) . ?
C23 H23B 0.9897(13) . ?
C23 C24 1.509(2) . ?
C24 H24A 0.9911(14) . ?
C24 H24B 0.9892(14) . ?
C24 N9 1.4539(17) . ?
C26 H26A 0.9901(13) . ?
C26 H26B 0.9901(12) . ?
C26 C27 1.5110(19) . ?
C26 N9 1.4536(17) . ?
C27 H27A 0.9883(13) . ?
C27 H27B 0.9905(13) . ?
C27 C28 1.5168(17) . ?
C28 H28A 0.9898(12) . ?
C28 H28B 0.9888(12) . ?
C28 NC 1.4608(15) . ?
C29 N2 1.3713(15) . ?
C29 N9 1.3776(15) . ?
C29 NC 1.3136(15) . ?
C30 H30A 0.9791(14) . ?
C30 H30B 0.9801(15) . ?
C30 H30C 0.9797(15) . ?
C30 SiB 1.8932(13) . ?
N1 SiC 1.8186(10) . ?
N2 SiB 1.8054(11) . ?
N3 SiA 1.7940(10) . ?
NA Ru1 2.1911(9) . ?
NB Ru1 2.2445(9) . ?
NC Ru1 2.2146(10) . ?
SiA Ru1 2.3123(3) . ?
SiA HA 1.82(2) . ?
SiB Ru1 2.3115(3) . ?
SiC Ru1 2.2960(3) . ?
Ru1 HA 1.55(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1B C1 H1A 109.60(13) . . ?
H1C C1 H1A 109.60(12) . . ?
H1C C1 H1B 109.37(12) . . ?
SiC C1 H1A 109.48(10) . . ?
SiC C1 H1B 109.44(9) . . ?
SiC C1 H1C 109.32(10) . . ?
N5 C2 N1 118.61(10) . . ?
NA C2 N1 118.84(10) . . ?
NA C2 N5 122.55(11) . . ?
H3B C3 H3A 107.92(11) . . ?
C4 C3 H3A 109.60(11) . . ?
C4 C3 H3B 109.46(10) . . ?
NA C3 H3A 109.47(10) . . ?
NA C3 H3B 109.35(10) . . ?
NA C3 C4 110.99(10) . . ?
H4A C4 C3 110.09(11) . . ?
H4B C4 C3 110.12(11) . . ?
H4B C4 H4A 108.47(11) . . ?
C5 C4 C3 108.11(10) . . ?
C5 C4 H4A 110.02(11) . . ?
C5 C4 H4B 110.02(11) . . ?
H5A C5 C4 109.29(12) . . ?
H5B C5 C4 109.32(12) . . ?
H5B C5 H5A 108.06(12) . . ?
N5 C5 C4 111.27(10) . . ?
N5 C5 H5A 109.47(12) . . ?
N5 C5 H5B 109.37(12) . . ?
H7B C7 H7A 108.02(13) . . ?
C8 C7 H7A 109.31(14) . . ?
C8 C7 H7B 109.34(13) . . ?
N5 C7 H7A 109.21(12) . . ?
N5 C7 H7B 109.23(13) . . ?
N5 C7 C8 111.66(11) . . ?
H8A C8 C7 110.17(12) . . ?
H8B C8 C7 110.29(12) . . ?
H8B C8 H8A 108.54(12) . . ?
C9 C8 C7 107.59(11) . . ?
C9 C8 H8A 110.11(12) . . ?
C9 C8 H8B 110.16(12) . . ?
H9A C9 C8 109.74(11) . . ?
H9B C9 C8 109.72(11) . . ?
H9B C9 H9A 108.23(12) . . ?
N1 C9 C8 109.62(10) . . ?
N1 C9 H9A 109.71(11) . . ?
N1 C9 H9B 109.79(11) . . ?
H10B C10 H10A 109.41(13) . . ?
H10C C10 H10A 109.52(13) . . ?
H10C C10 H10B 109.42(13) . . ?
SiC C10 H10A 109.52(10) . . ?
SiC C10 H10B 109.48(10) . . ?
SiC C10 H10C 109.47(10) . . ?
H11B C11 H11A 108.21(12) . . ?
C12 C11 H11A 109.85(11) . . ?
C12 C11 H11B 109.78(12) . . ?
N3 C11 H11A 109.98(11) . . ?
N3 C11 H11B 109.87(10) . . ?
N3 C11 C12 109.13(10) . . ?
H12A C12 C11 110.15(12) . . ?
H12B C12 C11 109.93(11) . . ?
H12B C12 H12A 108.51(12) . . ?
C13 C12 C11 108.26(11) . . ?
C13 C12 H12A 110.02(11) . . ?
C13 C12 H12B 109.98(12) . . ?
H13A C13 C12 108.97(12) . . ?
H13B C13 C12 109.04(12) . . ?
H13B C13 H13A 107.76(11) . . ?
N6 C13 C12 113.01(10) . . ?
N6 C13 H13A 108.95(12) . . ?
N6 C13 H13B 108.98(12) . . ?
H15B C15 H15A 108.12(11) . . ?
C16 C15 H15A 109.54(12) . . ?
C16 C15 H15B 109.46(12) . . ?
N6 C15 H15A 109.55(12) . . ?
N6 C15 H15B 109.67(12) . . ?
N6 C15 C16 110.46(10) . . ?
H16A C16 C15 109.93(12) . . ?
H16B C16 C15 110.12(11) . . ?
H16B C16 H16A 108.31(12) . . ?
C17 C16 C15 108.35(10) . . ?
C17 C16 H16A 109.95(11) . . ?
C17 C16 H16B 110.18(11) . . ?
H17A C17 C16 109.09(10) . . ?
H17B C17 C16 109.14(11) . . ?
H17B C17 H17A 107.93(11) . . ?
NB C17 C16 112.14(10) . . ?
NB C17 H17A 109.31(11) . . ?
NB C17 H17B 109.14(10) . . ?
N6 C18 N3 117.68(10) . . ?
NB C18 N3 117.91(10) . . ?
NB C18 N6 124.40(10) . . ?
H19B C19 H19A 109.36(13) . . ?
H19C C19 H19A 109.56(13) . . ?
H19C C19 H19B 109.52(12) . . ?
SiA C19 H19A 109.44(9) . . ?
SiA C19 H19B 109.47(10) . . ?
SiA C19 H19C 109.48(10) . . ?
H20B C20 H20A 109.52(12) . . ?
H20C C20 H20A 109.49(13) . . ?
H20C C20 H20B 109.51(13) . . ?
SiA C20 H20A 109.46(10) . . ?
SiA C20 H20B 109.41(10) . . ?
SiA C20 H20C 109.44(9) . . ?
H21B C21 H21A 109.59(12) . . ?
H21C C21 H21A 109.46(12) . . ?
H21C C21 H21B 109.36(12) . . ?
SiB C21 H21A 109.53(9) . . ?
SiB C21 H21B 109.40(10) . . ?
SiB C21 H21C 109.47(10) . . ?
H22B C22 H22A 108.25(11) . . ?
C23 C22 H22A 109.78(11) . . ?
C23 C22 H22B 109.86(11) . . ?
N2 C22 H22A 109.72(11) . . ?
N2 C22 H22B 109.64(11) . . ?
N2 C22 C23 109.56(10) . . ?
H23A C23 C22 110.17(11) . . ?
H23B C23 C22 110.14(12) . . ?
H23B C23 H23A 108.55(12) . . ?
C24 C23 C22 107.68(11) . . ?
C24 C23 H23A 110.16(12) . . ?
C24 C23 H23B 110.14(12) . . ?
H24A C24 C23 109.34(12) . . ?
H24B C24 C23 109.26(12) . . ?
H24B C24 H24A 107.92(12) . . ?
N9 C24 C23 111.55(11) . . ?
N9 C24 H24A 109.31(12) . . ?
N9 C24 H24B 109.39(12) . . ?
H26B C26 H26A 108.00(12) . . ?
C27 C26 H26A 109.33(11) . . ?
C27 C26 H26B 109.31(12) . . ?
N9 C26 H26A 109.42(12) . . ?
N9 C26 H26B 109.43(11) . . ?
N9 C26 C27 111.28(10) . . ?
H27A C27 C26 110.24(12) . . ?
H27B C27 C26 110.03(11) . . ?
H27B C27 H27A 108.46(12) . . ?
C28 C27 C26 107.91(10) . . ?
C28 C27 H27A 110.10(11) . . ?
C28 C27 H27B 110.10(11) . . ?
H28A C28 C27 109.48(11) . . ?
H28B C28 C27 109.51(11) . . ?
H28B C28 H28A 108.11(11) . . ?
NC C28 C27 110.73(10) . . ?
NC C28 H28A 109.47(11) . . ?
NC C28 H28B 109.49(11) . . ?
N9 C29 N2 118.06(10) . . ?
NC C29 N2 118.93(11) . . ?
NC C29 N9 123.01(11) . . ?
H30B C30 H30A 109.55(13) . . ?
H30C C30 H30A 109.47(14) . . ?
H30C C30 H30B 109.44(13) . . ?
SiB C30 H30A 109.46(10) . . ?
SiB C30 H30B 109.43(10) . . ?
SiB C30 H30C 109.48(10) . . ?
C9 N1 C2 119.34(10) . . ?
SiC N1 C2 118.62(8) . . ?
SiC N1 C9 121.80(8) . . ?
C29 N2 C22 118.51(10) . . ?
SiB N2 C22 121.39(8) . . ?
SiB N2 C29 119.73(8) . . ?
C18 N3 C11 118.50(9) . . ?
SiA N3 C11 123.12(8) . . ?
SiA N3 C18 116.63(8) . . ?
C5 N5 C2 122.70(10) . . ?
C7 N5 C2 123.79(11) . . ?
C7 N5 C5 113.51(10) . . ?
C15 N6 C13 113.62(10) . . ?
C18 N6 C13 123.90(10) . . ?
C18 N6 C15 120.95(10) . . ?
C26 N9 C24 114.01(10) . . ?
C29 N9 C24 124.12(11) . . ?
C29 N9 C26 121.69(10) . . ?
C3 NA C2 116.47(9) . . ?
Ru1 NA C2 120.85(8) . . ?
Ru1 NA C3 121.35(7) . . ?
C18 NB C17 117.43(9) . . ?
Ru1 NB C17 119.14(7) . . ?
Ru1 NB C18 121.16(7) . . ?
C29 NC C28 117.16(10) . . ?
Ru1 NC C28 122.71(7) . . ?
Ru1 NC C29 120.05(8) . . ?
C20 SiA C19 102.59(6) . . ?
N3 SiA C19 102.59(5) . . ?
N3 SiA C20 105.41(5) . . ?
Ru1 SiA C19 119.25(4) . . ?
Ru1 SiA C20 122.08(4) . . ?
Ru1 SiA N3 102.51(3) . . ?
HA SiA C19 100.0(6) . . ?
HA SiA C20 96.0(6) . . ?
HA SiA N3 144.4(6) . . ?
HA SiA Ru1 42.0(6) . . ?
C30 SiB C21 101.59(6) . . ?
N2 SiB C21 103.68(5) . . ?
N2 SiB C30 103.70(6) . . ?
Ru1 SiB C21 121.25(4) . . ?
Ru1 SiB C30 123.66(5) . . ?
Ru1 SiB N2 99.90(3) . . ?
C10 SiC C1 102.19(6) . . ?
N1 SiC C1 99.99(5) . . ?
N1 SiC C10 102.70(5) . . ?
Ru1 SiC C1 122.46(4) . . ?
Ru1 SiC C10 124.26(5) . . ?
Ru1 SiC N1 100.59(3) . . ?
NB Ru1 NA 86.25(4) . . ?
NC Ru1 NA 89.62(4) . . ?
NC Ru1 NB 92.95(4) . . ?
SiA Ru1 NA 159.64(3) . . ?
SiA Ru1 NB 76.38(3) . . ?
SiA Ru1 NC 101.65(3) . . ?
SiB Ru1 NA 84.01(3) . . ?
SiB Ru1 NB 168.45(3) . . ?
SiB Ru1 NC 80.80(3) . . ?
SiB Ru1 SiA 114.285(12) . . ?
SiC Ru1 NA 80.45(3) . . ?
SiC Ru1 NB 91.89(3) . . ?
SiC Ru1 NC 168.65(3) . . ?
SiC Ru1 SiA 89.469(12) . . ?
SiC Ru1 SiB 92.614(12) . . ?
HA Ru1 NA 147.1(7) . . ?
HA Ru1 NB 126.5(7) . . ?
HA Ru1 NC 86.2(7) . . ?
HA Ru1 SiA 51.8(7) . . ?
HA Ru1 SiB 63.1(7) . . ?
HA Ru1 SiC 99.1(7) . . ?
Ru1 HA SiA 86.2(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
C2 N1 C9 C8 42.28(12) . . . . ?
C2 N5 C5 C4 -11.11(13) . . . . ?
C2 N5 C7 C8 -12.67(13) . . . . ?
C2 NA C3 C4 41.92(11) . . . . ?
C3 C4 C5 N5 44.45(11) . . . . ?
C4 C5 N5 C7 169.00(11) . . . . ?
C5 N5 C7 C8 167.22(12) . . . . ?
C7 C8 C9 N1 -61.55(11) . . . . ?
C8 C9 N1 SiC -143.42(8) . . . . ?
C11 C12 C13 N6 36.35(12) . . . . ?
C11 N3 C18 N6 -9.07(12) . . . . ?
C11 N3 C18 NB 169.56(11) . . . . ?
C12 C13 N6 C15 168.44(12) . . . . ?
C12 C13 N6 C18 2.46(15) . . . . ?
C13 N6 C15 C16 170.21(12) . . . . ?
C13 N6 C18 N3 -18.36(14) . . . . ?
C13 N6 C18 NB 163.12(12) . . . . ?
C15 C16 C17 NB -57.15(11) . . . . ?
C15 N6 C18 N3 176.64(12) . . . . ?
C15 N6 C18 NB -1.89(14) . . . . ?
C16 C17 NB C18 33.84(13) . . . . ?
C16 C17 NB Ru1 -163.07(8) . . . . ?
C17 NB C18 N3 177.95(10) . . . . ?
C17 NB C18 N6 -3.53(13) . . . . ?
C22 C23 C24 N9 -44.40(11) . . . . ?
C22 N2 C29 N9 1.66(12) . . . . ?
C22 N2 C29 NC -178.14(10) . . . . ?
C23 C24 N9 C26 -169.72(10) . . . . ?
C23 C24 N9 C29 5.48(14) . . . . ?
C24 N9 C26 C27 -172.92(11) . . . . ?
C24 N9 C29 N2 18.18(13) . . . . ?
C24 N9 C29 NC -162.03(12) . . . . ?
C26 C27 C28 NC 60.60(11) . . . . ?
C26 N9 C29 N2 -166.97(11) . . . . ?
C26 N9 C29 NC 12.82(13) . . . . ?
C27 C28 NC C29 -39.18(12) . . . . ?
C27 C28 NC Ru1 144.06(8) . . . . ?
C28 NC C29 N2 -178.26(10) . . . . ?
C28 NC C29 N9 1.95(12) . . . . ?


_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_MIGKIY_IAM
_database_code_depnum_ccdc_archive 'CCDC 2044024'
loop_
_audit_author_name
_audit_author_address
'Magdalena Woinska'
;University of Warsaw
Poland
;
_audit_update_record             
;
2021-03-08 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_audit_creation_date             2021-02-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C24 H41 N6 Ru Si3, C32 H12 B F24'
_chemical_formula_sum            'C56 H53 B F24 N6 Ru Si3'
_chemical_formula_weight         1462.192
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.25940 0.83630 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.00330 0.00160 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
B 0.00130 0.00070 2.05450 1.33260 1.09790 0.70680 23.21850 1.02100 60.34980
0.14030 -0.193200007081
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
F 0.01710 0.01030 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
N 0.00610 0.00330 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
Si 0.08170 0.07040 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           ' P -2yc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      7
_cell_length_a                   13.9065(3)
_cell_length_b                   12.1742(3)
_cell_length_c                   18.3076(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.385(2)
_cell_angle_gamma                90
_cell_volume                     3090.41(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    21738
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.3051
_cell_measurement_theta_min      2.934
_cell_measurement_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.428
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1475.036
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.9984
_diffrn_reflns_Laue_measured_fraction_max 0.9268
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            66637
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.8887
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.40
_diffrn_reflns_theta_min         2.94
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1978
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9268
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.850
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              24
_reflns_limit_l_min              -24
_reflns_number_gt                13569
_reflns_number_total             15166
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
        (compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_refine_diff_density_max         0.9322
_refine_diff_density_min         -0.4709
_refine_diff_density_rms         0.0792
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.058(16)
_refine_ls_d_res_high            0.7239
_refine_ls_d_res_low             6.9329
_refine_ls_goodness_of_fit_ref   1.0579
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     828
_refine_ls_number_reflns         15166
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.0579
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²+2.8846P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0924
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.029) H2(0.033) H3(0.038) H4(0.035) H6A(0.06) H6B(0.06)
 H6C(0.06) H7A(0.076) H7B(0.076) H7C(0.076) H8A(0.063) H8B(0.063) H8C(0.063)
 H11(0.032) H12(0.035) H13(0.04) H14(0.036) H16A(0.057) H16B(0.057) H16C(0.057)
 H17A(0.053) H17B(0.053) H17C(0.053) H18A(0.05) H18B(0.05) H18C(0.05)
 H21(0.028) H22(0.033) H23(0.035) H24(0.038) H26A(0.076) H26B(0.076)
 H26C(0.076) H27A(0.064) H27B(0.064) H27C(0.064) H28A(0.069) H28B(0.069)
 H28C(0.069) H52(0.027) H54(0.029) H56(0.025) H62(0.024) H64(0.027) H66(0.026)
 H72(0.026) H74(0.028) H76(0.026) H82(0.025) H84(0.028) H86(0.024)
 Fixed X: H1(0.4287) H2(0.2788) H3(0.1885) H4(0.2508) H6A(0.3032) H6B(0.4009)
 H6C(0.3438) H7A(0.4594) H7B(0.5697) H7C(0.4901) H8A(0.5771) H8B(0.6719)
 H8C(0.6089) H11(0.6975) H12(0.7444) H13(0.6685) H14(0.5465) H16A(0.4824)
 H16B(0.3897) H16C(0.4) H17A(0.3259) H17B(0.3492) H17C(0.3175) H18A(0.6128)
 H18B(0.5479) H18C(0.5127) H21(0.5286) H22(0.589) H23(0.737) H24(0.8244)
 H26A(0.8613) H26B(0.8953) H26C(0.9138) H27A(0.7287) H27B(0.7166) H27C(0.8211)
 H28A(0.8809) H28B(0.7975) H28C(0.8038) H52(-0.0989) H54(-0.0924) H56(0.1178)
 H62(-0.1097) H64(-0.2149) H66(0.0402) H72(0.075) H74(0.0962) H76(0.0523)
 H82(0.2174) H84(0.4315) H86(0.1618)
 Fixed Y: H1(0.2379) H2(0.1675) H3(0.0854) H4(0.083) H6A(0.1587) H6B(0.1155)
 H6C(0.0394) H7A(0.3709) H7B(0.3592) H7C(0.2777) H8A(0.0804) H8B(0.1323)
 H8C(0.0451) H11(0.2023) H12(0.2427) H13(0.3905) H14(0.4857) H16A(0.6026)
 H16B(0.5829) H16C(0.5189) H17A(0.5318) H17B(0.4524) H17C(0.4015) H18A(0.581)
 H18B(0.5831) H18C(0.6465) H21(0.0529) H22(-0.1235) H23(-0.1632) H24(-0.0229)
 H26A(0.1094) H26B(0.2319) H26C(0.135) H27A(0.3328) H27B(0.4533) H27C(0.3978)
 H28A(0.3891) H28B(0.4778) H28C(0.3714) H52(0.6631) H54(0.8807) H56(0.883)
 H62(0.6464) H64(0.9243) H66(0.93) H72(0.5456) H74(0.2816) H76(0.585)
 H82(0.7238) H84(0.8446) H86(0.7999)
 Fixed Z: H1(0.2479) H2(0.2123) H3(0.3018) H4(0.4232) H6A(0.5382) H6B(0.5806)
 H6C(0.5206) H7A(0.5628) H7B(0.5937) H7C(0.6217) H8A(0.5902) H8B(0.5598)
 H8C(0.5114) H11(0.2607) H12(0.1456) H13(0.0809) H14(0.1316) H16A(0.209)
 H16B(0.254) H16C(0.1787) H17A(0.3653) H17B(0.4341) H17C(0.3553) H18A(0.3802)
 H18B(0.4487) H18C(0.3748) H21(0.3124) H22(0.3095) H23(0.3751) H24(0.434)
 H26A(0.5164) H26B(0.4998) H26C(0.4435) H27A(0.5623) H27B(0.5279) H27C(0.538)
 H28A(0.3912) H28B(0.3735) H28C(0.3228) H52(0.4477) H54(0.6158) H56(0.4748)
 H62(0.2896) H64(0.1909) H66(0.3141) H72(0.4711) H74(0.3385) H76(0.2516)
 H82(0.4682) H84(0.3535) H86(0.2552)
;
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
C1 C 0.3922(2) 0.2061(3) 0.28425(16) 0.0229(6) Uani 1.000000 .
H1 H 0.428700 0.237900 0.247900 0.029000 Uiso 1.000000 .
C2 C 0.3033(2) 0.1640(3) 0.26210(18) 0.0277(7) Uani 1.000000 .
H2 H 0.278800 0.167500 0.212300 0.033000 Uiso 1.000000 .
C3 C 0.2499(2) 0.1165(3) 0.3151(2) 0.0311(7) Uani 1.000000 .
H3 H 0.188500 0.085400 0.301800 0.038000 Uiso 1.000000 .
C4 C 0.2871(2) 0.1149(3) 0.38677(19) 0.0293(7) Uani 1.000000 .
H4 H 0.250800 0.083000 0.423200 0.035000 Uiso 1.000000 .
C5 C 0.3787(2) 0.1601(3) 0.40699(17) 0.0236(6) Uani 1.000000 .
C6 C 0.3617(3) 0.1151(3) 0.5337(2) 0.0399(9) Uani 1.000000 .
H6A H 0.303200 0.158700 0.538200 0.060000 Uiso 1.000000 .
H6B H 0.400900 0.115500 0.580600 0.060000 Uiso 1.000000 .
H6C H 0.343800 0.039400 0.520600 0.060000 Uiso 1.000000 .
C7 C 0.5102(4) 0.3188(4) 0.5795(2) 0.0505(11) Uani 1.000000 .
H7A H 0.459400 0.370900 0.562800 0.076000 Uiso 1.000000 .
H7B H 0.569700 0.359200 0.593700 0.076000 Uiso 1.000000 .
H7C H 0.490100 0.277700 0.621700 0.076000 Uiso 1.000000 .
C8 C 0.6063(3) 0.1061(4) 0.5462(2) 0.0417(9) Uani 1.000000 .
H8A H 0.577100 0.080400 0.590200 0.063000 Uiso 1.000000 .
H8B H 0.671900 0.132300 0.559800 0.063000 Uiso 1.000000 .
H8C H 0.608900 0.045100 0.511400 0.063000 Uiso 1.000000 .
C11 C 0.6663(2) 0.2610(3) 0.23428(17) 0.0263(6) Uani 1.000000 .
H11 H 0.697500 0.202300 0.260700 0.032000 Uiso 1.000000 .
C12 C 0.6952(3) 0.2842(3) 0.16604(18) 0.0301(7) Uani 1.000000 .
H12 H 0.744400 0.242700 0.145600 0.035000 Uiso 1.000000 .
C13 C 0.6498(3) 0.3709(3) 0.12803(17) 0.0332(7) Uani 1.000000 .
H13 H 0.668500 0.390500 0.080900 0.040000 Uiso 1.000000 .
C14 C 0.5788(3) 0.4280(3) 0.15821(17) 0.0299(7) Uani 1.000000 .
H14 H 0.546500 0.485700 0.131600 0.036000 Uiso 1.000000 .
C15 C 0.5528(2) 0.4009(3) 0.22919(16) 0.0222(6) Uani 1.000000 .
C16 C 0.4351(3) 0.5480(3) 0.2230(2) 0.0384(8) Uani 1.000000 .
H16A H 0.482400 0.602600 0.209000 0.057000 Uiso 1.000000 .
H16B H 0.389700 0.582900 0.254000 0.057000 Uiso 1.000000 .
H16C H 0.400000 0.518900 0.178700 0.057000 Uiso 1.000000 .
C17 C 0.3535(3) 0.4608(3) 0.3812(2) 0.0355(8) Uani 1.000000 .
H17A H 0.325900 0.531800 0.365300 0.053000 Uiso 1.000000 .
H17B H 0.349200 0.452400 0.434100 0.053000 Uiso 1.000000 .
H17C H 0.317500 0.401500 0.355300 0.053000 Uiso 1.000000 .
C18 C 0.5467(3) 0.5815(3) 0.3951(2) 0.0331(8) Uani 1.000000 .
H18A H 0.612800 0.581000 0.380200 0.050000 Uiso 1.000000 .
H18B H 0.547900 0.583100 0.448700 0.050000 Uiso 1.000000 .
H18C H 0.512700 0.646500 0.374800 0.050000 Uiso 1.000000 .
C21 C 0.5897(2) 0.0379(3) 0.33731(16) 0.0232(6) Uani 1.000000 .
H21 H 0.528600 0.052900 0.312400 0.028000 Uiso 1.000000 .
C22 C 0.6244(2) -0.0675(3) 0.33569(17) 0.0266(6) Uani 1.000000 .
H22 H 0.589000 -0.123500 0.309500 0.033000 Uiso 1.000000 .
C23 C 0.7123(3) -0.0904(3) 0.37359(18) 0.0296(7) Uani 1.000000 .
H23 H 0.737000 -0.163200 0.375100 0.035000 Uiso 1.000000 .
C24 C 0.7639(2) -0.0077(3) 0.40851(17) 0.0311(7) Uani 1.000000 .
H24 H 0.824400 -0.022900 0.434000 0.038000 Uiso 1.000000 .
C25 C 0.7267(2) 0.1009(3) 0.40694(16) 0.0259(6) Uani 1.000000 .
C26 C 0.8691(3) 0.1637(4) 0.4778(3) 0.0510(12) Uani 1.000000 .
H26A H 0.861300 0.109400 0.516400 0.076000 Uiso 1.000000 .
H26B H 0.895300 0.231900 0.499800 0.076000 Uiso 1.000000 .
H26C H 0.913800 0.135000 0.443500 0.076000 Uiso 1.000000 .
C27 C 0.7521(3) 0.3840(3) 0.5264(2) 0.0428(9) Uani 1.000000 .
H27A H 0.728700 0.332800 0.562300 0.064000 Uiso 1.000000 .
H27B H 0.716600 0.453300 0.527900 0.064000 Uiso 1.000000 .
H27C H 0.821100 0.397800 0.538000 0.064000 Uiso 1.000000 .
C28 C 0.8136(3) 0.3994(4) 0.3731(2) 0.0455(10) Uani 1.000000 .
H28A H 0.880900 0.389100 0.391200 0.069000 Uiso 1.000000 .
H28B H 0.797500 0.477800 0.373500 0.069000 Uiso 1.000000 .
H28C H 0.803800 0.371400 0.322800 0.069000 Uiso 1.000000 .
C51 C 0.0185(2) 0.7636(2) 0.44891(15) 0.0202(6) Uani 1.000000 .
C52 C -0.0679(2) 0.7227(3) 0.47329(16) 0.0223(6) Uani 1.000000 .
H52 H -0.098900 0.663100 0.447700 0.027000 Uiso 1.000000 .
C53 C -0.1098(2) 0.7667(3) 0.53338(16) 0.0249(6) Uani 1.000000 .
C54 C -0.0646(2) 0.8516(3) 0.57401(16) 0.0244(6) Uani 1.000000 .
H54 H -0.092400 0.880700 0.615800 0.029000 Uiso 1.000000 .
C55 C 0.0212(2) 0.8923(3) 0.55200(16) 0.0226(6) Uani 1.000000 .
C56 C 0.0603(2) 0.8507(2) 0.49002(16) 0.0209(6) Uani 1.000000 .
H56 H 0.117800 0.883000 0.474800 0.025000 Uiso 1.000000 .
C57 C -0.2033(3) 0.7214(3) 0.55582(19) 0.0319(7) Uani 1.000000 .
C58 C 0.0715(2) 0.9831(3) 0.59514(17) 0.0250(6) Uani 1.000000 .
C61 C -0.0201(2) 0.7767(2) 0.31059(15) 0.0183(5) Uani 1.000000 .
C62 C -0.1021(2) 0.7224(2) 0.28001(15) 0.0198(6) Uani 1.000000 .
H62 H -0.109700 0.646400 0.289600 0.024000 Uiso 1.000000 .
C63 C -0.1732(2) 0.7764(3) 0.23624(15) 0.0219(6) Uani 1.000000 .
C64 C -0.1662(2) 0.8876(3) 0.22077(16) 0.0229(6) Uani 1.000000 .
H64 H -0.214900 0.924300 0.190900 0.027000 Uiso 1.000000 .
C65 C -0.0854(2) 0.9432(3) 0.25046(16) 0.0234(6) Uani 1.000000 .
C66 C -0.0142(2) 0.8894(2) 0.29450(16) 0.0217(6) Uani 1.000000 .
H66 H 0.040200 0.930000 0.314100 0.026000 Uiso 1.000000 .
C67 C -0.2599(2) 0.7116(3) 0.20673(18) 0.0287(7) Uani 1.000000 .
C68 C -0.0725(3) 1.0631(3) 0.2359(2) 0.0328(7) Uani 1.000000 .
C71 C 0.0610(2) 0.5881(2) 0.36333(15) 0.0205(6) Uani 1.000000 .
C72 C 0.0750(2) 0.5169(3) 0.42286(15) 0.0212(6) Uani 1.000000 .
H72 H 0.075000 0.545600 0.471100 0.026000 Uiso 1.000000 .
C73 C 0.0891(2) 0.4041(2) 0.41369(17) 0.0217(6) Uani 1.000000 .
C74 C 0.0876(2) 0.3583(3) 0.34476(17) 0.0238(6) Uani 1.000000 .
H74 H 0.096200 0.281600 0.338500 0.028000 Uiso 1.000000 .
C75 C 0.0729(2) 0.4271(3) 0.28494(16) 0.0238(6) Uani 1.000000 .
C76 C 0.0609(2) 0.5397(3) 0.29383(16) 0.0220(6) Uani 1.000000 .
H76 H 0.052300 0.585000 0.251600 0.026000 Uiso 1.000000 .
C77 C 0.1104(2) 0.3356(3) 0.48079(18) 0.0276(7) Uani 1.000000 .
C78 C 0.0667(3) 0.3794(3) 0.2085(2) 0.0369(9) Uani 1.000000 .
C81 C 0.1690(2) 0.7599(2) 0.36310(16) 0.0207(6) Uani 1.000000 .
C82 C 0.2375(2) 0.7522(3) 0.42356(15) 0.0204(6) Uani 1.000000 .
H82 H 0.217400 0.723800 0.468200 0.025000 Uiso 1.000000 .
C83 C 0.3324(2) 0.7841(2) 0.42079(16) 0.0200(6) Uani 1.000000 .
C84 C 0.3665(2) 0.8220(3) 0.35590(16) 0.0231(6) Uani 1.000000 .
H84 H 0.431500 0.844600 0.353500 0.028000 Uiso 1.000000 .
C85 C 0.3006(2) 0.8253(3) 0.29437(16) 0.0216(6) Uani 1.000000 .
C86 C 0.2045(2) 0.7955(2) 0.29824(15) 0.0202(6) Uani 1.000000 .
H86 H 0.161800 0.799900 0.255200 0.024000 Uiso 1.000000 .
C87 C 0.3975(2) 0.7787(3) 0.49027(17) 0.0264(7) Uani 1.000000 .
C88 C 0.3344(2) 0.8593(3) 0.22155(17) 0.0294(7) Uani 1.000000 .
NA N 0.43155(18) 0.2049(2) 0.35483(13) 0.0203(5) Uani 1.000000 .
N2 N 0.4174(2) 0.1625(2) 0.47679(14) 0.0275(6) Uani 1.000000 .
NB N 0.59669(18) 0.3160(2) 0.26643(13) 0.0214(5) Uani 1.000000 .
N4 N 0.4852(2) 0.4584(2) 0.26317(15) 0.0276(6) Uani 1.000000 .
NC N 0.63771(18) 0.1221(2) 0.37253(13) 0.0210(5) Uani 1.000000 .
N6 N 0.7753(2) 0.1858(3) 0.43839(17) 0.0352(7) Uani 1.000000 .
SiB Si 0.53225(7) 0.22057(8) 0.50303(5) 0.02681(19) Uani 1.000000 .
SiC Si 0.48250(6) 0.45476(7) 0.35989(5) 0.02415(18) Uani 1.000000 .
SiA Si 0.73349(7) 0.32320(8) 0.43300(5) 0.0294(2) Uani 1.000000 .
Ru Ru 0.56748(2) 0.285933(18) 0.383666(14) 0.02024(5) Uani 1.000000 .
B1 B 0.0578(3) 0.7209(3) 0.37173(17) 0.0204(7) Uani 1.000000 .
F1 F -0.19014(17) 0.6558(2) 0.61427(13) 0.0481(6) Uani 1.000000 .
F2 F -0.25161(16) 0.6645(2) 0.50305(13) 0.0508(6) Uani 1.000000 .
F3 F -0.26274(15) 0.8016(2) 0.57487(13) 0.0420(5) Uani 1.000000 .
F4 F 0.16339(16) 0.9950(2) 0.58052(15) 0.0602(8) Uani 1.000000 .
F5 F 0.02906(18) 1.08002(17) 0.58388(13) 0.0469(6) Uani 1.000000 .
F6 F 0.07338(18) 0.96617(18) 0.66711(11) 0.0444(6) Uani 1.000000 .
F7 F -0.31107(17) 0.6753(3) 0.26070(13) 0.0537(7) Uani 1.000000 .
F8 F -0.23504(17) 0.6234(2) 0.16949(14) 0.0492(6) Uani 1.000000 .
F9 F -0.32034(16) 0.7694(2) 0.16187(14) 0.0472(6) Uani 1.000000 .
F10 F -0.0404(4) 1.1179(2) 0.29058(17) 0.1171(18) Uani 1.000000 .
F11 F -0.0094(3) 1.0784(2) 0.1849(2) 0.0869(11) Uani 1.000000 .
F12 F -0.1496(2) 1.1089(2) 0.2048(2) 0.0905(12) Uani 1.000000 .
F13 F 0.04902(17) 0.35548(18) 0.53239(11) 0.0385(5) Uani 1.000000 .
F14 F 0.19890(17) 0.3527(2) 0.51205(14) 0.0549(7) Uani 1.000000 .
F15 F 0.10381(18) 0.22717(16) 0.46679(12) 0.0420(5) Uani 1.000000 .
F16 F 0.10618(19) 0.28254(17) 0.20436(12) 0.0453(6) Uani 1.000000 .
F17 F -0.0231(2) 0.3694(4) 0.18136(17) 0.1056(16) Uani 1.000000 .
F18 F 0.1108(3) 0.4432(2) 0.16234(14) 0.0896(13) Uani 1.000000 .
F19 F 0.48576(15) 0.8166(2) 0.48291(11) 0.0414(5) Uani 1.000000 .
F20 F 0.40744(16) 0.67506(19) 0.51552(11) 0.0391(5) Uani 1.000000 .
F21 F 0.36023(16) 0.8350(2) 0.54438(11) 0.0411(5) Uani 1.000000 .
F22 F 0.3394(2) 0.77620(19) 0.17566(12) 0.0525(7) Uani 1.000000 .
F23 F 0.41994(17) 0.9097(3) 0.22806(13) 0.0655(9) Uani 1.000000 .
F24 F 0.27461(16) 0.93187(17) 0.18632(10) 0.0378(5) Uani 1.000000 .
HA H 0.637(3) 0.384(4) 0.398(2) 0.051(12) Uiso 1.000000 .
HB H 0.514(3) 0.351(4) 0.435(2) 0.048(12) Uiso 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1 0.950(3) . ?
C1 C2 1.370(4) . ?
C1 NA 1.364(4) . ?
C2 H2 0.949(3) . ?
C2 C3 1.391(5) . ?
C3 H3 0.949(3) . ?
C3 C4 1.374(5) . ?
C4 H4 0.950(3) . ?
C4 C5 1.410(5) . ?
C5 NA 1.363(4) . ?
C5 N2 1.349(4) . ?
C6 H6A 0.980(4) . ?
C6 H6B 0.981(4) . ?
C6 H6C 0.980(4) . ?
C6 N2 1.464(4) . ?
C7 H7A 0.981(5) . ?
C7 H7B 0.981(5) . ?
C7 H7C 0.979(4) . ?
C7 SiB 1.883(4) . ?
C8 H8A 0.980(4) . ?
C8 H8B 0.980(4) . ?
C8 H8C 0.981(4) . ?
C8 SiB 1.872(4) . ?
C11 H11 0.949(3) . ?
C11 C12 1.371(4) . ?
C11 NB 1.349(4) . ?
C12 H12 0.950(3) . ?
C12 C13 1.389(5) . ?
C13 H13 0.950(3) . ?
C13 C14 1.359(5) . ?
C14 H14 0.948(3) . ?
C14 C15 1.414(4) . ?
C15 NB 1.357(4) . ?
C15 N4 1.360(4) . ?
C16 H16A 0.982(4) . ?
C16 H16B 0.978(4) . ?
C16 H16C 0.980(4) . ?
C16 N4 1.463(4) . ?
C17 H17A 0.980(4) . ?
C17 H17B 0.981(4) . ?
C17 H17C 0.980(4) . ?
C17 SiC 1.866(4) . ?
C18 H18A 0.979(3) . ?
C18 H18B 0.980(4) . ?
C18 H18C 0.980(4) . ?
C18 SiC 1.872(4) . ?
C21 H21 0.950(3) . ?
C21 C22 1.372(5) . ?
C21 NC 1.359(4) . ?
C22 H22 0.949(3) . ?
C22 C23 1.387(5) . ?
C23 H23 0.951(3) . ?
C23 C24 1.366(5) . ?
C24 H24 0.949(3) . ?
C24 C25 1.418(5) . ?
C25 NC 1.369(4) . ?
C25 N6 1.341(4) . ?
C26 H26A 0.980(5) . ?
C26 H26B 0.981(4) . ?
C26 H26C 0.982(5) . ?
C26 N6 1.466(4) . ?
C27 H27A 0.980(4) . ?
C27 H27B 0.979(4) . ?
C27 H27C 0.981(4) . ?
C27 SiA 1.863(4) . ?
C28 H28A 0.977(4) . ?
C28 H28B 0.980(5) . ?
C28 H28C 0.981(4) . ?
C28 SiA 1.869(4) . ?
C51 C52 1.405(4) . ?
C51 C56 1.401(4) . ?
C51 B1 1.638(5) . ?
C52 H52 0.949(3) . ?
C52 C53 1.391(4) . ?
C53 C54 1.395(4) . ?
C53 C57 1.498(4) . ?
C54 H54 0.951(3) . ?
C54 C55 1.381(4) . ?
C55 C56 1.391(4) . ?
C55 C58 1.501(4) . ?
C56 H56 0.951(3) . ?
C57 F1 1.337(4) . ?
C57 F2 1.329(4) . ?
C57 F3 1.342(4) . ?
C58 F4 1.333(4) . ?
C58 F5 1.328(4) . ?
C58 F6 1.332(4) . ?
C61 C62 1.399(4) . ?
C61 C66 1.408(4) . ?
C61 B1 1.643(4) . ?
C62 H62 0.949(3) . ?
C62 C63 1.389(4) . ?
C63 C64 1.388(4) . ?
C63 C67 1.506(4) . ?
C64 H64 0.949(3) . ?
C64 C65 1.387(5) . ?
C65 C66 1.391(4) . ?
C65 C68 1.497(5) . ?
C66 H66 0.951(3) . ?
C67 F7 1.336(4) . ?
C67 F8 1.333(4) . ?
C67 F9 1.330(4) . ?
C68 F10 1.255(5) . ?
C68 F11 1.343(5) . ?
C68 F12 1.301(4) . ?
C71 C72 1.395(4) . ?
C71 C76 1.402(4) . ?
C71 B1 1.624(4) . ?
C72 H72 0.950(3) . ?
C72 C73 1.398(4) . ?
C73 C74 1.379(4) . ?
C73 C77 1.496(4) . ?
C74 H74 0.949(3) . ?
C74 C75 1.381(4) . ?
C75 C76 1.392(4) . ?
C75 C78 1.510(4) . ?
C76 H76 0.950(3) . ?
C77 F13 1.343(4) . ?
C77 F14 1.334(4) . ?
C77 F15 1.346(4) . ?
C78 F16 1.306(4) . ?
C78 F17 1.313(5) . ?
C78 F18 1.331(5) . ?
C81 C82 1.407(4) . ?
C81 C86 1.390(4) . ?
C81 B1 1.637(5) . ?
C82 H82 0.949(3) . ?
C82 C83 1.381(4) . ?
C83 C84 1.391(4) . ?
C83 C87 1.506(4) . ?
C84 H84 0.949(3) . ?
C84 C85 1.397(4) . ?
C85 C86 1.392(4) . ?
C85 C88 1.505(4) . ?
C86 H86 0.951(3) . ?
C87 F19 1.328(4) . ?
C87 F20 1.347(4) . ?
C87 F21 1.341(4) . ?
C88 F22 1.320(4) . ?
C88 F23 1.336(4) . ?
C88 F24 1.344(4) . ?
NA Ru 2.162(2) . ?
N2 SiB 1.779(3) . ?
NB Ru 2.245(2) . ?
N4 SiC 1.774(3) . ?
NC Ru 2.237(2) . ?
N6 SiA 1.771(3) . ?
SiB Ru 2.4108(9) . ?
SiC Ru 2.3941(9) . ?
SiC HB 1.89(4) . ?
SiA Ru 2.4562(9) . ?
SiA HA 1.62(4) . ?
Ru HA 1.55(4) . ?
Ru HB 1.47(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
C2 C1 H1 117.6(3) . . ?
NA C1 H1 118.1(3) . . ?
NA C1 C2 124.3(3) . . ?
H2 C2 C1 121.1(3) . . ?
C3 C2 C1 117.8(3) . . ?
C3 C2 H2 121.1(3) . . ?
H3 C3 C2 120.4(4) . . ?
C4 C3 C2 119.3(3) . . ?
C4 C3 H3 120.3(4) . . ?
H4 C4 C3 119.7(3) . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6(3) . . ?
NA C5 C4 119.8(3) . . ?
N2 C5 C4 123.0(3) . . ?
N2 C5 NA 117.2(3) . . ?
H6B C6 H6A 109.5(4) . . ?
H6C C6 H6A 109.5(4) . . ?
H6C C6 H6B 109.4(4) . . ?
N2 C6 H6A 109.6(3) . . ?
N2 C6 H6B 109.4(3) . . ?
N2 C6 H6C 109.5(3) . . ?
H7B C7 H7A 109.3(4) . . ?
H7C C7 H7A 109.5(4) . . ?
H7C C7 H7B 109.4(4) . . ?
SiB C7 H7A 109.5(3) . . ?
SiB C7 H7B 109.5(3) . . ?
SiB C7 H7C 109.6(3) . . ?
H8B C8 H8A 109.4(3) . . ?
H8C C8 H8A 109.3(4) . . ?
H8C C8 H8B 109.3(4) . . ?
SiB C8 H8A 109.6(3) . . ?
SiB C8 H8B 109.6(3) . . ?
SiB C8 H8C 109.6(3) . . ?
C12 C11 H11 117.8(3) . . ?
NB C11 H11 117.8(3) . . ?
NB C11 C12 124.4(3) . . ?
H12 C12 C11 121.3(3) . . ?
C13 C12 C11 117.4(3) . . ?
C13 C12 H12 121.3(3) . . ?
H13 C13 C12 120.0(3) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9(4) . . ?
H14 C14 C13 120.0(3) . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1(3) . . ?
NB C15 C14 120.2(3) . . ?
N4 C15 C14 122.3(3) . . ?
N4 C15 NB 117.5(3) . . ?
H16B C16 H16A 109.4(4) . . ?
H16C C16 H16A 109.3(4) . . ?
H16C C16 H16B 109.6(4) . . ?
N4 C16 H16A 109.4(3) . . ?
N4 C16 H16B 109.6(3) . . ?
N4 C16 H16C 109.5(3) . . ?
H17B C17 H17A 109.4(3) . . ?
H17C C17 H17A 109.4(4) . . ?
H17C C17 H17B 109.4(4) . . ?
SiC C17 H17A 109.5(3) . . ?
SiC C17 H17B 109.5(3) . . ?
SiC C17 H17C 109.5(3) . . ?
H18B C18 H18A 109.5(4) . . ?
H18C C18 H18A 109.6(3) . . ?
H18C C18 H18B 109.5(3) . . ?
SiC C18 H18A 109.4(2) . . ?
SiC C18 H18B 109.4(3) . . ?
SiC C18 H18C 109.4(3) . . ?
C22 C21 H21 118.2(3) . . ?
NC C21 H21 118.1(3) . . ?
NC C21 C22 123.7(3) . . ?
H22 C22 C21 120.9(3) . . ?
C23 C22 C21 118.4(3) . . ?
C23 C22 H22 120.8(3) . . ?
H23 C23 C22 120.3(4) . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 119.9(3) . . ?
H24 C24 C23 120.0(3) . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.0(3) . . ?
NC C25 C24 120.1(3) . . ?
N6 C25 C24 122.6(3) . . ?
N6 C25 NC 117.4(3) . . ?
H26B C26 H26A 109.5(4) . . ?
H26C C26 H26A 109.3(4) . . ?
H26C C26 H26B 109.3(5) . . ?
N6 C26 H26A 109.6(4) . . ?
N6 C26 H26B 109.6(4) . . ?
N6 C26 H26C 109.5(4) . . ?
H27B C27 H27A 109.5(4) . . ?
H27C C27 H27A 109.4(4) . . ?
H27C C27 H27B 109.5(4) . . ?
SiA C27 H27A 109.4(3) . . ?
SiA C27 H27B 109.5(3) . . ?
SiA C27 H27C 109.4(3) . . ?
H28B C28 H28A 109.6(4) . . ?
H28C C28 H28A 109.5(4) . . ?
H28C C28 H28B 109.3(4) . . ?
SiA C28 H28A 109.6(3) . . ?
SiA C28 H28B 109.4(3) . . ?
SiA C28 H28C 109.4(3) . . ?
C56 C51 C52 115.3(3) . . ?
B1 C51 C52 120.7(3) . . ?
B1 C51 C56 123.5(3) . . ?
H52 C52 C51 118.7(3) . . ?
C53 C52 C51 122.4(3) . . ?
C53 C52 H52 118.9(3) . . ?
C54 C53 C52 120.5(3) . . ?
C57 C53 C52 120.0(3) . . ?
C57 C53 C54 119.4(3) . . ?
H54 C54 C53 120.7(3) . . ?
C55 C54 C53 118.3(3) . . ?
C55 C54 H54 120.9(3) . . ?
C56 C55 C54 120.6(3) . . ?
C58 C55 C54 119.3(3) . . ?
C58 C55 C56 120.1(3) . . ?
C55 C56 C51 122.8(3) . . ?
H56 C56 C51 118.6(3) . . ?
H56 C56 C55 118.6(3) . . ?
F1 C57 C53 111.8(3) . . ?
F2 C57 C53 113.2(3) . . ?
F2 C57 F1 107.5(3) . . ?
F3 C57 C53 111.6(3) . . ?
F3 C57 F1 106.0(3) . . ?
F3 C57 F2 106.3(3) . . ?
F4 C58 C55 112.9(3) . . ?
F5 C58 C55 112.9(3) . . ?
F5 C58 F4 107.1(3) . . ?
F6 C58 C55 112.3(3) . . ?
F6 C58 F4 105.6(3) . . ?
F6 C58 F5 105.4(3) . . ?
C66 C61 C62 115.8(3) . . ?
B1 C61 C62 123.5(3) . . ?
B1 C61 C66 120.0(3) . . ?
H62 C62 C61 119.0(3) . . ?
C63 C62 C61 122.0(3) . . ?
C63 C62 H62 119.0(3) . . ?
C64 C63 C62 121.4(3) . . ?
C67 C63 C62 118.3(3) . . ?
C67 C63 C64 120.3(3) . . ?
H64 C64 C63 121.3(3) . . ?
C65 C64 C63 117.6(3) . . ?
C65 C64 H64 121.1(3) . . ?
C66 C65 C64 121.1(3) . . ?
C68 C65 C64 120.7(3) . . ?
C68 C65 C66 118.2(3) . . ?
C65 C66 C61 122.0(3) . . ?
H66 C66 C61 119.0(3) . . ?
H66 C66 C65 119.0(3) . . ?
F7 C67 C63 111.4(3) . . ?
F8 C67 C63 111.9(3) . . ?
F8 C67 F7 106.6(3) . . ?
F9 C67 C63 113.3(3) . . ?
F9 C67 F7 106.6(3) . . ?
F9 C67 F8 106.7(3) . . ?
F10 C68 C65 114.6(3) . . ?
F11 C68 C65 110.6(3) . . ?
F11 C68 F10 105.6(4) . . ?
F12 C68 C65 113.0(3) . . ?
F12 C68 F10 110.6(4) . . ?
F12 C68 F11 101.3(3) . . ?
C76 C71 C72 115.9(3) . . ?
B1 C71 C72 123.2(2) . . ?
B1 C71 C76 120.4(3) . . ?
H72 C72 C71 119.2(3) . . ?
C73 C72 C71 122.0(3) . . ?
C73 C72 H72 118.9(3) . . ?
C74 C73 C72 121.0(3) . . ?
C77 C73 C72 118.0(3) . . ?
C77 C73 C74 120.9(3) . . ?
H74 C74 C73 121.0(3) . . ?
C75 C74 C73 118.1(3) . . ?
C75 C74 H74 120.8(3) . . ?
C76 C75 C74 121.1(3) . . ?
C78 C75 C74 119.7(3) . . ?
C78 C75 C76 119.2(3) . . ?
C75 C76 C71 121.9(3) . . ?
H76 C76 C71 119.0(3) . . ?
H76 C76 C75 119.1(3) . . ?
F13 C77 C73 112.4(3) . . ?
F14 C77 C73 112.5(3) . . ?
F14 C77 F13 106.6(3) . . ?
F15 C77 C73 112.6(3) . . ?
F15 C77 F13 105.9(3) . . ?
F15 C77 F14 106.4(3) . . ?
F16 C78 C75 114.0(3) . . ?
F17 C78 C75 111.8(3) . . ?
F17 C78 F16 106.6(4) . . ?
F18 C78 C75 111.6(3) . . ?
F18 C78 F16 105.8(3) . . ?
F18 C78 F17 106.5(4) . . ?
C86 C81 C82 115.5(3) . . ?
B1 C81 C82 119.5(3) . . ?
B1 C81 C86 124.9(3) . . ?
H82 C82 C81 118.4(3) . . ?
C83 C82 C81 122.9(3) . . ?
C83 C82 H82 118.6(3) . . ?
C84 C83 C82 120.9(3) . . ?
C87 C83 C82 118.1(3) . . ?
C87 C83 C84 120.9(3) . . ?
H84 C84 C83 121.6(3) . . ?
C85 C84 C83 116.9(3) . . ?
C85 C84 H84 121.5(3) . . ?
C86 C85 C84 121.6(3) . . ?
C88 C85 C84 119.4(3) . . ?
C88 C85 C86 118.9(3) . . ?
C85 C86 C81 122.0(3) . . ?
H86 C86 C81 119.0(3) . . ?
H86 C86 C85 119.0(3) . . ?
F19 C87 C83 113.6(3) . . ?
F20 C87 C83 111.7(3) . . ?
F20 C87 F19 106.8(3) . . ?
F21 C87 C83 111.1(3) . . ?
F21 C87 F19 108.1(3) . . ?
F21 C87 F20 105.1(3) . . ?
F22 C88 C85 112.8(3) . . ?
F23 C88 C85 112.6(3) . . ?
F23 C88 F22 108.6(3) . . ?
F24 C88 C85 112.4(3) . . ?
F24 C88 F22 105.0(3) . . ?
F24 C88 F23 104.8(3) . . ?
C5 NA C1 118.0(3) . . ?
Ru NA C1 120.4(2) . . ?
Ru NA C5 121.3(2) . . ?
C6 N2 C5 118.1(3) . . ?
SiB N2 C5 123.3(2) . . ?
SiB N2 C6 118.5(2) . . ?
C15 NB C11 118.0(3) . . ?
Ru NB C11 121.6(2) . . ?
Ru NB C15 119.8(2) . . ?
C16 N4 C15 118.2(3) . . ?
SiC N4 C15 120.8(2) . . ?
SiC N4 C16 118.4(2) . . ?
C25 NC C21 118.0(3) . . ?
Ru NC C21 120.89(19) . . ?
Ru NC C25 120.8(2) . . ?
C26 N6 C25 118.1(3) . . ?
SiA N6 C25 123.5(2) . . ?
SiA N6 C26 118.4(3) . . ?
C8 SiB C7 105.9(2) . . ?
N2 SiB C7 105.01(18) . . ?
N2 SiB C8 105.76(17) . . ?
Ru SiB C7 121.33(15) . . ?
Ru SiB C8 119.03(13) . . ?
Ru SiB N2 97.29(9) . . ?
C18 SiC C17 109.63(16) . . ?
N4 SiC C17 107.55(16) . . ?
N4 SiC C18 106.09(15) . . ?
Ru SiC C17 117.72(12) . . ?
Ru SiC C18 115.42(12) . . ?
Ru SiC N4 98.92(9) . . ?
HB SiC C17 92.9(13) . . ?
HB SiC C18 102.9(13) . . ?
HB SiC N4 135.8(13) . . ?
HB SiC Ru 37.7(13) . . ?
C28 SiA C27 107.09(19) . . ?
N6 SiA C27 107.60(17) . . ?
N6 SiA C28 107.10(19) . . ?
Ru SiA C27 118.16(14) . . ?
Ru SiA C28 117.47(13) . . ?
Ru SiA N6 98.12(10) . . ?
HA SiA C27 103.4(16) . . ?
HA SiA C28 93.2(16) . . ?
HA SiA N6 135.4(16) . . ?
HA SiA Ru 38.0(16) . . ?
NB Ru NA 93.43(9) . . ?
NC Ru NA 87.16(9) . . ?
NC Ru NB 86.91(9) . . ?
SiB Ru NA 80.57(7) . . ?
SiB Ru NB 169.96(7) . . ?
SiB Ru NC 84.76(7) . . ?
SiC Ru NA 86.40(7) . . ?
SiC Ru NB 78.98(7) . . ?
SiC Ru NC 164.10(7) . . ?
SiC Ru SiB 108.45(3) . . ?
SiA Ru NA 162.54(7) . . ?
SiA Ru NB 95.03(7) . . ?
SiA Ru NC 78.08(7) . . ?
SiA Ru SiB 88.74(3) . . ?
SiA Ru SiC 110.20(3) . . ?
HA Ru NA 156.6(16) . . ?
HA Ru NB 83.2(16) . . ?
HA Ru NC 115.6(17) . . ?
HA Ru SiB 105.5(16) . . ?
HA Ru SiC 70.2(16) . . ?
HA Ru SiA 40.2(16) . . ?
HB Ru NA 85.9(17) . . ?
HB Ru NB 131.0(17) . . ?
HB Ru NC 141.8(17) . . ?
HB Ru SiB 57.0(17) . . ?
HB Ru SiC 52.0(17) . . ?
HB Ru SiA 99.9(17) . . ?
HB Ru HA 79(2) . . ?
C61 B1 C51 102.2(2) . . ?
C71 B1 C51 114.3(2) . . ?
C71 B1 C61 111.6(2) . . ?
C81 B1 C51 111.8(2) . . ?
C81 B1 C61 113.1(2) . . ?
C81 B1 C71 104.2(3) . . ?
Ru HA SiA 102(2) . . ?
Ru HB SiC 90(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 C4 0.8(4) . . . . ?
C1 NA C5 C4 1.4(3) . . . . ?
C1 NA C5 N2 -178.1(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 NA -0.9(4) . . . . ?
C3 C4 C5 N2 178.6(3) . . . . ?
C4 C5 NA Ru 175.5(2) . . . . ?
C4 C5 N2 C6 0.4(4) . . . . ?
C4 C5 N2 SiB -179.4(2) . . . . ?
C11 C12 C13 C14 -0.9(4) . . . . ?
C11 NB C15 C14 1.4(3) . . . . ?
C11 NB C15 N4 -177.7(3) . . . . ?
C12 C13 C14 C15 1.7(4) . . . . ?
C13 C14 C15 NB -2.0(4) . . . . ?
C13 C14 C15 N4 177.1(3) . . . . ?
C14 C15 NB Ru 173.0(2) . . . . ?
C14 C15 N4 C16 2.8(4) . . . . ?
C14 C15 N4 SiC -158.6(3) . . . . ?
C21 C22 C23 C24 -2.9(4) . . . . ?
C21 NC C25 C24 -3.4(3) . . . . ?
C21 NC C25 N6 176.8(3) . . . . ?
C22 C23 C24 C25 1.1(4) . . . . ?
C23 C24 C25 NC 2.2(4) . . . . ?
C23 C24 C25 N6 -178.0(3) . . . . ?
C24 C25 NC Ru 170.5(2) . . . . ?
C24 C25 N6 C26 -2.1(4) . . . . ?
C24 C25 N6 SiA 176.4(3) . . . . ?
C51 C52 C53 C54 -2.6(4) . . . . ?
C51 C52 C53 C57 178.6(3) . . . . ?
C51 C56 C55 C54 -3.0(4) . . . . ?
C51 C56 C55 C58 177.8(3) . . . . ?
C51 B1 C61 C62 -94.5(2) . . . . ?
C51 B1 C61 C66 75.9(3) . . . . ?
C51 B1 C71 C72 -29.1(3) . . . . ?
C51 B1 C71 C76 158.4(2) . . . . ?
C51 B1 C81 C82 43.1(3) . . . . ?
C51 B1 C81 C86 -140.7(2) . . . . ?
C52 C53 C54 C55 1.5(4) . . . . ?
C52 C53 C57 F1 102.8(3) . . . . ?
C52 C53 C57 F2 -18.8(3) . . . . ?
C52 C53 C57 F3 -138.7(3) . . . . ?
C53 C54 C55 C56 1.2(4) . . . . ?
C53 C54 C55 C58 -179.6(3) . . . . ?
C54 C55 C58 F4 163.5(3) . . . . ?
C54 C55 C58 F5 -74.8(3) . . . . ?
C54 C55 C58 F6 44.2(3) . . . . ?
C61 C62 C63 C64 -0.1(3) . . . . ?
C61 C62 C63 C67 -178.9(3) . . . . ?
C61 C66 C65 C64 0.5(4) . . . . ?
C61 C66 C65 C68 -179.5(3) . . . . ?
C61 B1 C71 C72 -144.5(2) . . . . ?
C61 B1 C71 C76 43.0(3) . . . . ?
C61 B1 C81 C82 157.7(2) . . . . ?
C61 B1 C81 C86 -26.1(3) . . . . ?
C62 C63 C64 C65 0.2(3) . . . . ?
C62 C63 C67 F7 63.9(3) . . . . ?
C62 C63 C67 F8 -55.3(3) . . . . ?
C62 C63 C67 F9 -176.0(3) . . . . ?
C63 C64 C65 C66 -0.3(3) . . . . ?
C63 C64 C65 C68 179.7(3) . . . . ?
C64 C65 C68 F10 138.7(4) . . . . ?
C64 C65 C68 F11 -102.0(4) . . . . ?
C64 C65 C68 F12 10.7(4) . . . . ?
C71 C72 C73 C74 -1.5(4) . . . . ?
C71 C72 C73 C77 175.8(3) . . . . ?
C71 C76 C75 C74 -1.4(4) . . . . ?
C71 C76 C75 C78 176.7(3) . . . . ?
C71 B1 C81 C82 -80.8(3) . . . . ?
C71 B1 C81 C86 95.4(2) . . . . ?
C72 C73 C74 C75 0.8(3) . . . . ?
C72 C73 C77 F13 48.3(3) . . . . ?
C72 C73 C77 F14 -72.0(3) . . . . ?
C72 C73 C77 F15 167.7(3) . . . . ?
C73 C74 C75 C76 0.6(4) . . . . ?
C73 C74 C75 C78 -177.5(3) . . . . ?
C74 C75 C78 F16 -21.1(3) . . . . ?
C74 C75 C78 F17 99.9(4) . . . . ?
C74 C75 C78 F18 -140.9(4) . . . . ?
C81 C82 C83 C84 -2.7(4) . . . . ?
C81 C82 C83 C87 176.2(3) . . . . ?
C81 C86 C85 C84 -0.6(4) . . . . ?
C81 C86 C85 C88 177.9(3) . . . . ?
C82 C83 C84 C85 -0.4(3) . . . . ?
C82 C83 C87 F19 -176.6(3) . . . . ?
C82 C83 C87 F20 62.6(3) . . . . ?
C82 C83 C87 F21 -54.5(3) . . . . ?
C83 C84 C85 C86 2.0(4) . . . . ?
C83 C84 C85 C88 -176.5(3) . . . . ?
C84 C85 C88 F22 107.2(3) . . . . ?
C84 C85 C88 F23 -16.2(4) . . . . ?
C84 C85 C88 F24 -134.3(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
