#------------------------------------------------------------------------------
#$Date: 2023-07-29 01:54:49 +0300 (Sat, 29 Jul 2023) $
#$Revision: 285377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/35/7713579.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_7713579
loop_
_publ_author_name
'Tannoux, Thibault'
'Mazaud, Louis'
'Cheisson, Thibault'
'Casaretto, Nicolas'
'Auffrant, Audrey'
_publ_section_title
;
 FeII complexes supported by an Iminophosphorane ligand: Synthesis and
 Reactivity
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00950E
_journal_year                    2023
_chemical_formula_moiety         'C37 H32 Cl2 Fe N2 P2, C4 H8 O'
_chemical_formula_sum            'C41 H40 Cl2 Fe N2 O P2'
_chemical_formula_weight         765.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-12-16 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.904(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4950(18)
_cell_length_b                   15.9446(19)
_cell_length_c                   16.3447(18)
_cell_measurement_reflns_used    3903
_cell_measurement_temperature    150.01
_cell_measurement_theta_max      20.207
_cell_measurement_theta_min      2.526
_cell_volume                     3746.6(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1033
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            56231
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.416
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0929 before and 0.0699 after correction.
The Ratio of minimum to maximum transmission is 0.9256.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8576
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0558P)²+4.7265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1517
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5536
_reflns_number_total             8576
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00950e2.cif
_cod_data_source_block           '[LFeCl2]'
_cod_database_code               7713579
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.878
_shelx_estimated_absorpt_t_min   0.732
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
O1 \\sim C8 \\sim C9 \\sim C10 \\sim C11: within 2A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 2A
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,
 H11B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C24(H24), C4(H4), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
 C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.25244(3) 0.54132(3) 0.52813(3) 0.02367(14) Uani 1 1 d . . . . .
Cl1 Cl 0.34750(7) 0.65189(6) 0.53983(7) 0.0409(2) Uani 1 1 d . . . . .
Cl2 Cl 0.22602(6) 0.44656(6) 0.41678(6) 0.0318(2) Uani 1 1 d . . . . .
P1 P 0.34128(6) 0.47485(5) 0.72735(6) 0.0228(2) Uani 1 1 d . . . . .
P2 P 0.02231(7) 0.69338(6) 0.27009(6) 0.0320(2) Uani 1 1 d . . . . .
N1 N 0.24909(18) 0.50135(18) 0.64557(18) 0.0246(6) Uani 1 1 d . . . . .
N2 N 0.12094(18) 0.58706(17) 0.51557(18) 0.0228(6) Uani 1 1 d . . . . .
C3 C 0.4345(2) 0.4687(2) 0.6877(2) 0.0239(7) Uani 1 1 d . . . . .
C1 C 0.0955(2) 0.5697(2) 0.5838(2) 0.0226(7) Uani 1 1 d . . . . .
C2 C 0.0083(2) 0.5901(2) 0.5824(2) 0.0280(8) Uani 1 1 d . . . . .
H2 H -0.008658 0.577247 0.631168 0.034 Uiso 1 1 calc R U . . .
C24 C -0.0538(2) 0.6296(2) 0.5086(3) 0.0325(8) Uani 1 1 d . . . . .
H24 H -0.114389 0.643844 0.505887 0.039 Uiso 1 1 calc R U . . .
C4 C -0.0269(2) 0.6482(2) 0.4385(2) 0.0314(8) Uani 1 1 d . . . . .
H4 H -0.068538 0.676228 0.387870 0.038 Uiso 1 1 calc R U . . .
C5 C 0.0602(2) 0.6257(2) 0.4429(2) 0.0263(7) Uani 1 1 d . . . . .
C6 C 0.1661(2) 0.5267(2) 0.6623(2) 0.0278(8) Uani 1 1 d . . . . .
H6A H 0.184715 0.565145 0.713548 0.033 Uiso 1 1 calc R U . . .
H6B H 0.137385 0.476495 0.677286 0.033 Uiso 1 1 calc R U . . .
C7 C 0.0974(3) 0.6398(2) 0.3711(2) 0.0325(8) Uani 1 1 d . . . . .
H7A H 0.114196 0.584469 0.353958 0.039 Uiso 1 1 calc R U . . .
H7B H 0.155646 0.672577 0.396576 0.039 Uiso 1 1 calc R U . . .
C12 C 0.0949(3) 0.6822(2) 0.2034(2) 0.0329(8) Uani 1 1 d . . . . .
C13 C 0.0484(3) 0.6849(3) 0.1121(3) 0.0430(10) Uani 1 1 d . . . . .
H13 H -0.017156 0.692015 0.087863 0.052 Uiso 1 1 calc R U . . .
C14 C 0.0970(4) 0.6774(3) 0.0563(3) 0.0514(12) Uani 1 1 d . . . . .
H14 H 0.064542 0.679703 -0.005793 0.062 Uiso 1 1 calc R U . . .
C15 C 0.1917(3) 0.6665(3) 0.0901(3) 0.0500(11) Uani 1 1 d . . . . .
H15 H 0.225031 0.662736 0.051852 0.060 Uiso 1 1 calc R U . . .
C16 C 0.2383(3) 0.6611(3) 0.1804(3) 0.0549(12) Uani 1 1 d . . . . .
H16 H 0.303564 0.652063 0.203996 0.066 Uiso 1 1 calc R U . . .
C17 C 0.1904(3) 0.6689(3) 0.2368(3) 0.0497(11) Uani 1 1 d . . . . .
H17 H 0.223180 0.665086 0.298740 0.060 Uiso 1 1 calc R U . . .
C18 C 0.0406(3) 0.8042(2) 0.3039(2) 0.0294(8) Uani 1 1 d . . . . .
C19 C -0.0380(3) 0.8538(3) 0.2899(3) 0.0397(9) Uani 1 1 d . . . . .
H19 H -0.098216 0.829761 0.263885 0.048 Uiso 1 1 calc R U . . .
C20 C -0.0289(3) 0.9381(3) 0.3137(3) 0.0475(11) Uani 1 1 d . . . . .
H20 H -0.082747 0.971261 0.303735 0.057 Uiso 1 1 calc R U . . .
C21 C 0.0578(3) 0.9733(3) 0.3514(3) 0.0471(11) Uani 1 1 d . . . . .
H21 H 0.063906 1.030912 0.367242 0.057 Uiso 1 1 calc R U . . .
C22 C 0.1359(3) 0.9250(3) 0.3663(3) 0.0429(10) Uani 1 1 d . . . . .
H22 H 0.195881 0.949429 0.392903 0.051 Uiso 1 1 calc R U . . .
C23 C 0.1276(3) 0.8410(2) 0.3427(2) 0.0352(9) Uani 1 1 d . . . . .
H23 H 0.181965 0.808327 0.353143 0.042 Uiso 1 1 calc R U . . .
C25 C 0.3394(2) 0.3738(2) 0.7771(2) 0.0242(7) Uani 1 1 d . . . . .
C26 C 0.2628(3) 0.3490(2) 0.7962(2) 0.0324(8) Uani 1 1 d . . . . .
H26 H 0.210190 0.384720 0.781975 0.039 Uiso 1 1 calc R U . . .
C27 C 0.2634(3) 0.2716(3) 0.8363(2) 0.0380(9) Uani 1 1 d . . . . .
H27 H 0.211356 0.254820 0.849701 0.046 Uiso 1 1 calc R U . . .
C28 C 0.3392(3) 0.2198(3) 0.8564(3) 0.0416(10) Uani 1 1 d . . . . .
H28 H 0.339258 0.167169 0.883715 0.050 Uiso 1 1 calc R U . . .
C29 C 0.4149(3) 0.2430(2) 0.8375(3) 0.0373(9) Uani 1 1 d . . . . .
H29 H 0.466802 0.206402 0.851144 0.045 Uiso 1 1 calc R U . . .
C30 C 0.4156(2) 0.3204(2) 0.7983(2) 0.0300(8) Uani 1 1 d . . . . .
H30 H 0.468459 0.336832 0.785902 0.036 Uiso 1 1 calc R U . . .
C31 C 0.4233(2) 0.4187(2) 0.6146(2) 0.0295(8) Uani 1 1 d . . . . .
H31 H 0.367308 0.387952 0.587274 0.035 Uiso 1 1 calc R U . . .
C32 C 0.4934(3) 0.4136(3) 0.5819(3) 0.0370(9) Uani 1 1 d . . . . .
H32 H 0.485164 0.379963 0.531577 0.044 Uiso 1 1 calc R U . . .
C33 C 0.5755(3) 0.4573(3) 0.6219(3) 0.0442(10) Uani 1 1 d . . . . .
H33 H 0.623686 0.453720 0.599286 0.053 Uiso 1 1 calc R U . . .
C34 C 0.5869(3) 0.5060(3) 0.6948(3) 0.0473(11) Uani 1 1 d . . . . .
H34 H 0.643457 0.535780 0.722532 0.057 Uiso 1 1 calc R U . . .
C35 C 0.5171(3) 0.5122(2) 0.7285(3) 0.0362(9) Uani 1 1 d . . . . .
H35 H 0.525710 0.545930 0.778855 0.043 Uiso 1 1 calc R U . . .
C36 C 0.3701(2) 0.5491(2) 0.8167(2) 0.0299(8) Uani 1 1 d . . . . .
C37 C 0.3701(3) 0.6337(2) 0.7960(3) 0.0408(10) Uani 1 1 d . . . . .
H37 H 0.356169 0.650793 0.736765 0.049 Uiso 1 1 calc R U . . .
C38 C 0.3907(3) 0.6929(3) 0.8631(4) 0.0570(13) Uani 1 1 d . . . . .
H38 H 0.391982 0.750700 0.849640 0.068 Uiso 1 1 calc R U . . .
C39 C 0.4093(3) 0.6685(3) 0.9489(3) 0.0627(15) Uani 1 1 d . . . . .
H39 H 0.422454 0.709608 0.993988 0.075 Uiso 1 1 calc R U . . .
C40 C 0.4087(3) 0.5853(3) 0.9693(3) 0.0546(13) Uani 1 1 d . . . . .
H40 H 0.421544 0.568797 1.028528 0.066 Uiso 1 1 calc R U . . .
C41 C 0.3896(3) 0.5248(3) 0.9036(2) 0.0385(9) Uani 1 1 d . . . . .
H41 H 0.389756 0.467073 0.917932 0.046 Uiso 1 1 calc R U . . .
O1 O 0.6567(4) 0.5971(3) 0.9294(3) 0.1119(13) Uani 1 1 d . U . . .
C8 C 0.7944(5) 0.6457(5) 0.9200(5) 0.1072(16) Uani 1 1 d . U . . .
H8A H 0.859150 0.650946 0.962843 0.129 Uiso 1 1 calc R U . . .
H8B H 0.794938 0.638925 0.860035 0.129 Uiso 1 1 calc R U . . .
C9 C 0.7456(6) 0.5749(5) 0.9431(6) 0.1158(18) Uani 1 1 d . U . . .
H9A H 0.745624 0.525448 0.906456 0.139 Uiso 1 1 calc R U . . .
H9B H 0.778661 0.559415 1.005800 0.139 Uiso 1 1 calc R U . . .
C10 C 0.6480(5) 0.6810(4) 0.9145(4) 0.0871(14) Uani 1 1 d . U . . .
H10A H 0.624014 0.707530 0.956524 0.104 Uiso 1 1 calc R U . . .
H10B H 0.602699 0.691607 0.854020 0.104 Uiso 1 1 calc R U . . .
C11 C 0.7380(4) 0.7187(4) 0.9246(4) 0.0821(14) Uani 1 1 d . U . . .
H11A H 0.765921 0.747838 0.982034 0.099 Uiso 1 1 calc R U . . .
H11B H 0.731207 0.758991 0.876559 0.099 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cl1 Fe1 Cl2 120.10(4) . . ?
N1 Fe1 Cl1 114.11(9) . . ?
N1 Fe1 Cl2 118.90(9) . . ?
N1 Fe1 N2 80.58(11) . . ?
N2 Fe1 Cl1 108.37(8) . . ?
N2 Fe1 Cl2 105.85(8) . . ?
N1 P1 C3 107.43(15) . . ?
N1 P1 C25 116.74(15) . . ?
N1 P1 C36 112.09(16) . . ?
C3 P1 C25 105.31(15) . . ?
C3 P1 C36 109.85(16) . . ?
C36 P1 C25 105.13(17) . . ?
C7 P2 C12 99.47(17) . . ?
C7 P2 C18 101.61(17) . . ?
C18 P2 C12 102.21(16) . . ?
P1 N1 Fe1 122.54(15) . . ?
C6 N1 Fe1 114.9(2) . . ?
C6 N1 P1 119.1(2) . . ?
C1 N2 Fe1 115.0(2) . . ?
C1 N2 C5 119.9(3) . . ?
C5 N2 Fe1 125.0(2) . . ?
C31 C3 P1 118.8(3) . . ?
C35 C3 P1 121.5(3) . . ?
C35 C3 C31 119.8(3) . . ?
N2 C1 C2 121.8(3) . . ?
N2 C1 C6 117.2(3) . . ?
C2 C1 C6 121.1(3) . . ?
C1 C2 H2 120.7 . . ?
C24 C2 C1 118.7(3) . . ?
C24 C2 H2 120.7 . . ?
C2 C24 H24 120.3 . . ?
C2 C24 C4 119.4(3) . . ?
C4 C24 H24 120.3 . . ?
C24 C4 H4 120.2 . . ?
C5 C4 C24 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
N2 C5 C4 120.8(3) . . ?
N2 C5 C7 114.1(3) . . ?
C4 C5 C7 125.2(3) . . ?
N1 C6 C1 112.0(3) . . ?
N1 C6 H6A 109.2 . . ?
N1 C6 H6B 109.2 . . ?
C1 C6 H6A 109.2 . . ?
C1 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
P2 C7 H7A 107.8 . . ?
P2 C7 H7B 107.8 . . ?
C5 C7 P2 118.1(3) . . ?
C5 C7 H7A 107.8 . . ?
C5 C7 H7B 107.8 . . ?
H7A C7 H7B 107.1 . . ?
C13 C12 P2 116.4(3) . . ?
C17 C12 P2 125.3(3) . . ?
C17 C12 C13 118.3(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C12 C17 H17 119.7 . . ?
C16 C17 C12 120.5(4) . . ?
C16 C17 H17 119.7 . . ?
C19 C18 P2 117.8(3) . . ?
C23 C18 P2 123.8(3) . . ?
C23 C18 C19 118.4(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.6(4) . . ?
C22 C23 H23 119.7 . . ?
C26 C25 P1 120.7(3) . . ?
C30 C25 P1 120.1(3) . . ?
C30 C25 C26 119.1(3) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(3) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 120.3(3) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C3 C31 H31 120.0 . . ?
C32 C31 C3 120.1(3) . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 120.3 . . ?
C34 C33 C32 119.4(4) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 119.5 . . ?
C33 C34 C35 121.1(4) . . ?
C35 C34 H34 119.5 . . ?
C3 C35 C34 119.3(4) . . ?
C3 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C37 C36 P1 117.5(3) . . ?
C37 C36 C41 119.9(3) . . ?
C41 C36 P1 122.6(3) . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.1(4) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.7(5) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(4) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(5) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 H41 120.1 . . ?
C40 C41 C36 119.9(4) . . ?
C40 C41 H41 120.1 . . ?
C9 O1 C10 108.3(6) . . ?
H8A C8 H8B 109.1 . . ?
C9 C8 H8A 111.2 . . ?
C9 C8 H8B 111.2 . . ?
C11 C8 H8A 111.2 . . ?
C11 C8 H8B 111.2 . . ?
C11 C8 C9 102.7(6) . . ?
O1 C9 C8 109.9(6) . . ?
O1 C9 H9A 109.7 . . ?
O1 C9 H9B 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
O1 C10 C11 110.9(6) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
C8 C11 H11A 111.1 . . ?
C8 C11 H11B 111.1 . . ?
C10 C11 C8 103.1(6) . . ?
C10 C11 H11A 111.1 . . ?
C10 C11 H11B 111.1 . . ?
H11A C11 H11B 109.1 . . ?
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 Cl1 2.2592(10) . ?
Fe1 Cl2 2.2818(10) . ?
Fe1 N1 2.041(3) . ?
Fe1 N2 2.101(3) . ?
P1 N1 1.607(3) . ?
P1 C3 1.793(3) . ?
P1 C25 1.810(3) . ?
P1 C36 1.803(4) . ?
P2 C7 1.837(4) . ?
P2 C12 1.843(4) . ?
P2 C18 1.842(4) . ?
N1 C6 1.468(4) . ?
N2 C1 1.342(4) . ?
N2 C5 1.358(4) . ?
C3 C31 1.392(5) . ?
C3 C35 1.388(5) . ?
C1 C2 1.382(5) . ?
C1 C6 1.506(5) . ?
C2 H2 0.9500 . ?
C2 C24 1.382(5) . ?
C24 H24 0.9500 . ?
C24 C4 1.391(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(5) . ?
C5 C7 1.504(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C12 C13 1.395(5) . ?
C12 C17 1.389(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.372(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.388(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.397(5) . ?
C18 C23 1.388(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(5) . ?
C23 H23 0.9500 . ?
C25 C26 1.393(5) . ?
C25 C30 1.390(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.395(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.372(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.371(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.381(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.382(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(5) . ?
C36 C41 1.391(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.391(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.378(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.390(5) . ?
C41 H41 0.9500 . ?
O1 C9 1.358(8) . ?
O1 C10 1.359(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.484(10) . ?
C8 C11 1.474(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.469(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
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 N1 C6 C1 6.1(4) . . . . ?
Fe1 N2 C1 C2 -175.1(3) . . . . ?
Fe1 N2 C1 C6 4.7(4) . . . . ?
Fe1 N2 C5 C4 175.3(3) . . . . ?
Fe1 N2 C5 C7 -4.3(4) . . . . ?
P1 N1 C6 C1 165.5(2) . . . . ?
P1 C3 C31 C32 179.1(3) . . . . ?
P1 C3 C35 C34 -179.5(3) . . . . ?
P1 C25 C26 C27 -178.6(3) . . . . ?
P1 C25 C30 C29 179.3(3) . . . . ?
P1 C36 C37 C38 179.1(3) . . . . ?
P1 C36 C41 C40 -178.2(3) . . . . ?
P2 C12 C13 C14 179.7(3) . . . . ?
P2 C12 C17 C16 179.9(4) . . . . ?
P2 C18 C19 C20 -179.7(3) . . . . ?
P2 C18 C23 C22 179.9(3) . . . . ?
N1 P1 C3 C31 -53.7(3) . . . . ?
N1 P1 C3 C35 126.7(3) . . . . ?
N1 P1 C25 C26 -45.7(3) . . . . ?
N1 P1 C25 C30 135.5(3) . . . . ?
N1 P1 C36 C37 -47.9(3) . . . . ?
N1 P1 C36 C41 130.5(3) . . . . ?
N2 C1 C2 C24 -0.2(5) . . . . ?
N2 C1 C6 N1 -7.1(4) . . . . ?
N2 C5 C7 P2 -178.9(2) . . . . ?
C3 P1 N1 Fe1 -10.6(2) . . . . ?
C3 P1 N1 C6 -168.4(2) . . . . ?
C3 P1 C25 C26 -164.7(3) . . . . ?
C3 P1 C25 C30 16.4(3) . . . . ?
C3 P1 C36 C37 71.4(3) . . . . ?
C3 P1 C36 C41 -110.2(3) . . . . ?
C3 C31 C32 C33 0.8(6) . . . . ?
C1 N2 C5 C4 0.6(5) . . . . ?
C1 N2 C5 C7 -179.0(3) . . . . ?
C1 C2 C24 C4 -0.5(5) . . . . ?
C2 C1 C6 N1 172.7(3) . . . . ?
C2 C24 C4 C5 1.2(5) . . . . ?
C24 C4 C5 N2 -1.3(5) . . . . ?
C24 C4 C5 C7 178.3(3) . . . . ?
C4 C5 C7 P2 1.5(5) . . . . ?
C5 N2 C1 C2 0.1(5) . . . . ?
C5 N2 C1 C6 179.9(3) . . . . ?
C6 C1 C2 C24 180.0(3) . . . . ?
C7 P2 C12 C13 155.5(3) . . . . ?
C7 P2 C12 C17 -22.5(4) . . . . ?
C7 P2 C18 C19 -128.4(3) . . . . ?
C7 P2 C18 C23 51.4(3) . . . . ?
C12 P2 C7 C5 -173.7(3) . . . . ?
C12 P2 C18 C19 129.1(3) . . . . ?
C12 P2 C18 C23 -51.1(3) . . . . ?
C12 C13 C14 C15 0.4(7) . . . . ?
C13 C12 C17 C16 1.9(7) . . . . ?
C13 C14 C15 C16 1.5(7) . . . . ?
C14 C15 C16 C17 -1.8(8) . . . . ?
C15 C16 C17 C12 0.0(8) . . . . ?
C17 C12 C13 C14 -2.1(6) . . . . ?
C18 P2 C7 C5 81.7(3) . . . . ?
C18 P2 C12 C13 -100.3(3) . . . . ?
C18 P2 C12 C17 81.7(4) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C19 C18 C23 C22 -0.4(5) . . . . ?
C19 C20 C21 C22 -0.4(6) . . . . ?
C20 C21 C22 C23 0.5(6) . . . . ?
C21 C22 C23 C18 -0.1(6) . . . . ?
C23 C18 C19 C20 0.5(6) . . . . ?
C25 P1 N1 Fe1 -128.50(18) . . . . ?
C25 P1 N1 C6 73.7(3) . . . . ?
C25 P1 C3 C31 71.4(3) . . . . ?
C25 P1 C3 C35 -108.2(3) . . . . ?
C25 P1 C36 C37 -175.7(3) . . . . ?
C25 P1 C36 C41 2.7(3) . . . . ?
C25 C26 C27 C28 -0.4(6) . . . . ?
C26 C25 C30 C29 0.4(5) . . . . ?
C26 C27 C28 C29 0.0(6) . . . . ?
C27 C28 C29 C30 0.6(6) . . . . ?
C28 C29 C30 C25 -0.8(6) . . . . ?
C30 C25 C26 C27 0.2(5) . . . . ?
C31 C3 C35 C34 0.9(5) . . . . ?
C31 C32 C33 C34 0.0(6) . . . . ?
C32 C33 C34 C35 -0.3(6) . . . . ?
C33 C34 C35 C3 -0.1(6) . . . . ?
C35 C3 C31 C32 -1.2(5) . . . . ?
C36 P1 N1 Fe1 110.2(2) . . . . ?
C36 P1 N1 C6 -47.6(3) . . . . ?
C36 P1 C3 C31 -175.9(3) . . . . ?
C36 P1 C3 C35 4.5(3) . . . . ?
C36 P1 C25 C26 79.3(3) . . . . ?
C36 P1 C25 C30 -99.6(3) . . . . ?
C36 C37 C38 C39 -1.2(6) . . . . ?
C37 C36 C41 C40 0.2(6) . . . . ?
C37 C38 C39 C40 0.8(7) . . . . ?
C38 C39 C40 C41 0.1(7) . . . . ?
C39 C40 C41 C36 -0.5(6) . . . . ?
C41 C36 C37 C38 0.7(6) . . . . ?
O1 C10 C11 C8 16.9(8) . . . . ?
C9 O1 C10 C11 -4.1(8) . . . . ?
C9 C8 C11 C10 -21.5(8) . . . . ?
C10 O1 C9 C8 -10.8(9) . . . . ?
C11 C8 C9 O1 20.8(9) . . . . ?
