#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:06:19 +0300 (Wed, 05 May 2021) $
#$Revision: 264873 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/80/7128087.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7128087
loop_
_publ_author_name
'Woińska, Magdalena'
'Chodkiewicz, Michał L'
'Woźniak, Krzysztof'
_publ_section_title
;
 Towards accurate and precise positions of hydrogen atoms bonded to heavy
 metal atoms.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3652
_journal_page_last               3655
_journal_paper_doi               10.1039/d0cc07661a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C38 H32 Fe O8 P2'
_chemical_formula_sum            'C38 H32 Fe O8 P2'
_chemical_formula_weight         734.465
_chemical_name_systematic
;
Dicarbonyl-cis-dihydrido-trans-bis(triphenylphosphite)iron(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_audit_creation_date             2021-02-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-03-08 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                102.148(15)
_cell_angle_beta                 94.667(15)
_cell_angle_gamma                107.402(14)
_cell_formula_units_Z            2
_cell_length_a                   9.6397(12)
_cell_length_b                   10.4410(13)
_cell_length_c                   18.381(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      52.1
_cell_measurement_theta_min      3.3
_cell_volume                     1705.0(4)
_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)'
_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
_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
_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      ?
_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
_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_restrained_S_all      0.9963
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0268
_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
_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)
_cod_data_source_file            d0cc07661a2.cif
_cod_data_source_block           QOSZON_IAM
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128081--7128095.cif.
;
_cod_database_code               7128087
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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_
_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
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_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_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) . . . . ?
