#------------------------------------------------------------------------------
#$Date: 2023-10-13 04:42:18 +0300 (Fri, 13 Oct 2023) $
#$Revision: 286955 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/75/7247507.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_7247507
loop_
_publ_author_name
'Wang, Yun'
'Zhang, Wenjuan'
'Wang, Xing'
'Zuo, Weiwei'
'Xue, Xiaopan'
'Ma, Yanping'
'Sun, Wen-Hua'
_publ_section_title
;
 N-(2-(Diphenylphosphino)ethyl)-2-alkyl-5,6,7,8-tetrahydro-quinolin-8-amines
 iron(ii) complexes: structural diversity and the ring opening
 polymerization of ε-caprolactone
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              29866
_journal_page_last               29878
_journal_paper_doi               10.1039/D3RA05867K
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C23 H24 Cl3 Fe N2 P'
_chemical_formula_sum            'C23 H23 Cl3 Fe N2 P'
_chemical_formula_weight         520.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-12-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2023-08-16 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.527(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2884(3)
_cell_length_b                   19.7047(3)
_cell_length_c                   11.5379(3)
_cell_measurement_reflns_used    7652
_cell_measurement_temperature    170.00(11)
_cell_measurement_theta_max      75.0730
_cell_measurement_theta_min      4.4770
_cell_volume                     2315.90(11)
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -22.00  67.00   0.50    0.05    --   47.68 -73.00  26.00  178
  2  ω     72.00 100.00   0.50    0.05    --   47.68  73.00 156.00   56
  3  ω     88.00 177.00   0.50    0.09    --  106.75  73.00 156.00  178
  4  ω     48.00  91.00   0.50    0.09    --  106.75 -73.00  26.00   86
  5  ω     34.00  60.00   0.50    0.09    --  106.75 -57.00 -60.00   52
  6  ω     37.00  63.00   0.50    0.09    --  106.75 -57.00-120.00   52
  7  ω     41.00  67.00   0.50    0.09    --  106.75 -57.00-150.00   52
  8  ω     34.00  65.00   0.50    0.09    --  106.75 -57.00-180.00   62
  9  ω     36.00  64.00   0.50    0.09    --  106.75 -57.00  60.00   56
 10  ω     41.00  68.00   0.50    0.09    --  106.75 -57.00 150.00   54
 11  ω     99.00 177.00   0.50    0.09    --  106.75  38.00 -90.00  156
 12  ω    -87.00 -37.00   0.50    0.09    -- -104.50  73.00 156.00  100
 13  ω   -101.00 -39.00   0.50    0.09    -- -104.50  77.00-120.00  124
 14  ω    -59.00 -32.00   0.50    0.09    -- -104.50  57.00  90.00   54
 15  ω    -66.00  18.00   0.50    0.05    --  -47.68  73.00 156.00  168
 16  ω    -62.00 -37.00   0.50    0.09    -- -104.50  57.00 120.00   50
 17  ω    -62.00 -37.00   0.50    0.09    -- -104.50  57.00 -30.00   50
 18  ω     38.00  76.00   0.50    0.09    --  106.75 -99.00   0.00   76
 19  ω    -58.00 -33.00   0.50    0.09    -- -104.50  57.00-150.00   50
 20  ω   -171.00 -94.00   0.50    0.09    -- -104.50 -38.00  90.00  154
 21  ω   -165.00-139.00   0.50    0.09    -- -104.50 -73.00  26.00   52
 22  ω   -119.00 -76.00   0.50    0.05    --  -47.68-125.00  90.00   86
 23  ω    -94.00 -69.00   0.50    0.05    --  -47.68 -73.00  26.00   50
 24  ω   -118.00 -74.00   0.50    0.05    --  -47.68-125.00-180.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1186984000
_diffrn_orient_matrix_UB_12      -0.0014054000
_diffrn_orient_matrix_UB_13      0.1327899000
_diffrn_orient_matrix_UB_21      -0.0535749000
_diffrn_orient_matrix_UB_22      0.0631149000
_diffrn_orient_matrix_UB_23      0.0404913000
_diffrn_orient_matrix_UB_31      -0.0769032000
_diffrn_orient_matrix_UB_32      -0.0461165000
_diffrn_orient_matrix_UB_33      0.0512565000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            16218
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.663
_diffrn_reflns_theta_min         4.488
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.685
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0362
_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)+(0.0401P)²+1.5580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4232
_reflns_number_total             4709
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ra05867k2.cif
_cod_data_source_block           Fe4
_cod_database_code               7247507
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N P Fe Cl'
_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.
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10a,H10b), C11(H11a,H11b), C7(H7a,H7b), C5(H5a,H5b), C6(H6a,H6b)
2.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C21(H21), C20(H20), C23(H23), C22(H22), C2(H2a), C3(H3), C15(H15),
 C13(H13), C17(H17), C14(H14), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.281
_oxdiff_exptl_absorpt_empirical_full_min 0.858
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.29852(4) 0.60264(2) 0.39818(3) 0.03061(11) Uani 1 1 d . . . . .
Cl3 Cl 0.11313(5) 0.66582(3) 0.34616(6) 0.03492(14) Uani 1 1 d . . . . .
P1 P 0.46463(6) 0.69834(3) 0.39544(6) 0.03168(14) Uani 1 1 d . . . . .
Cl2 Cl 0.38484(7) 0.53427(3) 0.29079(6) 0.04390(16) Uani 1 1 d . . . . .
Cl1 Cl 0.09892(7) 0.45005(3) 0.29080(7) 0.05111(17) Uani 1 1 d . . . . .
N2 N 0.43620(19) 0.60181(9) 0.59739(18) 0.0295(4) Uani 1 1 d . . . . .
H2 H 0.483765 0.557507 0.612481 0.035 Uiso 1 1 calc R U . . .
N1 N 0.22595(19) 0.52282(9) 0.4970(2) 0.0325(4) Uani 1 1 d . . . . .
C8 C 0.3567(2) 0.59893(12) 0.6713(2) 0.0316(5) Uani 1 1 d . . . . .
H8 H 0.300453 0.640517 0.649508 0.038 Uiso 1 1 calc R U . . .
C18 C 0.4598(2) 0.78679(12) 0.4423(2) 0.0304(5) Uani 1 1 d . . . . .
C9 C 0.2660(2) 0.53818(12) 0.6231(2) 0.0324(5) Uani 1 1 d . . . . .
C12 C 0.5414(2) 0.70718(12) 0.2860(2) 0.0359(5) Uani 1 1 d . . . . .
C19 C 0.3437(2) 0.81240(12) 0.4361(2) 0.0332(5) Uani 1 1 d . . . . .
H19 H 0.266934 0.785022 0.403787 0.040 Uiso 1 1 calc R U . . .
C21 C 0.4488(3) 0.91790(13) 0.5244(3) 0.0416(6) Uani 1 1 d . . . . .
H21 H 0.444938 0.962604 0.553365 0.050 Uiso 1 1 calc R U . . .
C10 C 0.5386(2) 0.65518(13) 0.6422(2) 0.0361(5) Uani 1 1 d . . . . .
H10A H 0.609590 0.642157 0.726319 0.043 Uiso 1 1 calc R U . . .
H10B H 0.500169 0.698526 0.653089 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3386(3) 0.87845(13) 0.4773(3) 0.0415(6) Uani 1 1 d . . . . .
H20 H 0.258276 0.896018 0.472667 0.050 Uiso 1 1 calc R U . . .
C4 C 0.2254(3) 0.50168(14) 0.7031(3) 0.0409(6) Uani 1 1 d . . . . .
C23 C 0.5709(2) 0.82816(13) 0.4879(3) 0.0385(5) Uani 1 1 d . . . . .
H23 H 0.650712 0.811369 0.489958 0.046 Uiso 1 1 calc R U . . .
C1 C 0.1453(2) 0.47030(12) 0.4500(3) 0.0388(6) Uani 1 1 d . . . . .
C11 C 0.5943(2) 0.66408(13) 0.5441(3) 0.0376(5) Uani 1 1 d . . . . .
H11A H 0.625031 0.619838 0.526745 0.045 Uiso 1 1 calc R U . . .
H11B H 0.669952 0.695622 0.577927 0.045 Uiso 1 1 calc R U . . .
C22 C 0.5663(3) 0.89326(13) 0.5302(3) 0.0423(6) Uani 1 1 d . . . . .
H22 H 0.642820 0.920852 0.562829 0.051 Uiso 1 1 calc R U . . .
C7 C 0.4347(3) 0.59705(15) 0.8170(2) 0.0427(6) Uani 1 1 d . . . . .
H7A H 0.483712 0.640070 0.847363 0.051 Uiso 1 1 calc R U . . .
H7B H 0.498886 0.559344 0.841664 0.051 Uiso 1 1 calc R U . . .
C2 C 0.0973(3) 0.43195(13) 0.5217(3) 0.0468(7) Uani 1 1 d . . . . .
H2A H 0.038279 0.395387 0.483940 0.056 Uiso 1 1 calc R U . . .
C3 C 0.1378(3) 0.44853(14) 0.6482(3) 0.0478(7) Uani 1 1 d . . . . .
H3 H 0.105816 0.423477 0.699100 0.057 Uiso 1 1 calc R U . . .
C5 C 0.2765(3) 0.51815(17) 0.8443(3) 0.0553(8) Uani 1 1 d . . . . .
H5A H 0.341029 0.483069 0.894502 0.066 Uiso 1 1 calc R U . . .
H5B H 0.202699 0.516303 0.868905 0.066 Uiso 1 1 calc R U . . .
C6 C 0.3409(3) 0.58711(17) 0.8793(3) 0.0528(7) Uani 1 1 d . . . . .
H6A H 0.389893 0.590826 0.973753 0.063 Uiso 1 1 calc R U . . .
H6B H 0.272796 0.622952 0.849419 0.063 Uiso 1 1 calc R U . . .
C15 C 0.6469(3) 0.72920(15) 0.1118(3) 0.0537(8) Uani 1 1 d . . . . .
H15 H 0.682420 0.735938 0.051477 0.064 Uiso 1 1 calc R U . . .
C13 C 0.6738(3) 0.69722(18) 0.3208(3) 0.0620(9) Uani 1 1 d . . . . .
H13 H 0.729686 0.682851 0.405509 0.074 Uiso 1 1 calc R U . . .
C17 C 0.4637(3) 0.72922(17) 0.1630(3) 0.0534(7) Uani 1 1 d . . . . .
H17 H 0.372660 0.736555 0.137239 0.064 Uiso 1 1 calc R U . . .
C14 C 0.7258(3) 0.70818(19) 0.2320(4) 0.0679(10) Uani 1 1 d . . . . .
H14 H 0.816577 0.700821 0.256313 0.081 Uiso 1 1 calc R U . . .
C16 C 0.5166(4) 0.74086(18) 0.0762(3) 0.0612(9) Uani 1 1 d . . . . .
H16 H 0.462218 0.756890 -0.007794 0.073 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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Cl3 Fe1 P1 100.42(2) . . ?
Cl3 Fe1 Cl2 136.71(3) . . ?
Cl3 Fe1 N1 91.22(5) . . ?
Cl2 Fe1 P1 86.84(2) . . ?
N2 Fe1 Cl3 116.36(5) . . ?
N2 Fe1 P1 80.22(5) . . ?
N2 Fe1 Cl2 106.93(5) . . ?
N2 Fe1 N1 73.23(7) . . ?
N1 Fe1 P1 153.45(6) . . ?
N1 Fe1 Cl2 100.98(5) . . ?
C18 P1 Fe1 123.94(7) . . ?
C18 P1 C11 100.78(12) . . ?
C12 P1 Fe1 128.48(9) . . ?
C12 P1 C18 101.34(10) . . ?
C12 P1 C11 104.86(11) . . ?
C11 P1 Fe1 90.61(8) . . ?
Fe1 N2 H2 106.2 . . ?
C8 N2 Fe1 106.12(14) . . ?
C8 N2 H2 106.2 . . ?
C10 N2 Fe1 117.62(14) . . ?
C10 N2 H2 106.2 . . ?
C10 N2 C8 113.66(18) . . ?
C9 N1 Fe1 110.78(15) . . ?
C1 N1 Fe1 131.31(17) . . ?
C1 N1 C9 117.6(2) . . ?
N2 C8 H8 107.4 . . ?
N2 C8 C9 107.44(18) . . ?
N2 C8 C7 115.4(2) . . ?
C9 C8 H8 107.4 . . ?
C9 C8 C7 111.3(2) . . ?
C7 C8 H8 107.4 . . ?
C19 C18 P1 118.78(18) . . ?
C19 C18 C23 119.1(2) . . ?
C23 C18 P1 122.09(18) . . ?
N1 C9 C8 115.41(19) . . ?
N1 C9 C4 122.8(2) . . ?
C4 C9 C8 121.8(2) . . ?
C13 C12 P1 124.2(2) . . ?
C17 C12 P1 117.5(2) . . ?
C17 C12 C13 118.2(2) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(2) . . ?
C20 C19 H19 119.9 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
N2 C10 H10A 109.8 . . ?
N2 C10 H10B 109.8 . . ?
N2 C10 C11 109.4(2) . . ?
H10A C10 H10B 108.2 . . ?
C11 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 119.9 . . ?
C9 C4 C5 121.4(2) . . ?
C3 C4 C9 117.3(3) . . ?
C3 C4 C5 121.3(2) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
N1 C1 Cl1 117.01(19) . . ?
N1 C1 C2 123.7(3) . . ?
C2 C1 Cl1 119.3(2) . . ?
P1 C11 H11A 110.0 . . ?
P1 C11 H11B 110.0 . . ?
C10 C11 P1 108.51(16) . . ?
C10 C11 H11A 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.3(2) . . ?
C23 C22 H22 120.4 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C8 C7 C6 109.5(2) . . ?
H7A C7 H7B 108.2 . . ?
C6 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C1 C2 H2A 121.1 . . ?
C3 C2 C1 117.9(2) . . ?
C3 C2 H2A 121.1 . . ?
C4 C3 H3 119.6 . . ?
C2 C3 C4 120.7(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C5 H5A 108.9 . . ?
C4 C5 H5B 108.9 . . ?
C4 C5 C6 113.4(2) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C5 C6 C7 109.9(2) . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C17 H17 119.5 . . ?
C12 C17 C16 120.9(3) . . ?
C16 C17 H17 119.5 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C16 C17 119.8(3) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
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 Cl3 2.2819(6) . ?
Fe1 P1 2.6691(7) . ?
Fe1 Cl2 2.3108(6) . ?
Fe1 N2 2.149(2) . ?
Fe1 N1 2.2911(19) . ?
P1 C18 1.833(2) . ?
P1 C12 1.823(2) . ?
P1 C11 1.838(3) . ?
Cl1 C1 1.726(3) . ?
N2 H2 1.0000 . ?
N2 C8 1.482(3) . ?
N2 C10 1.481(3) . ?
N1 C9 1.359(3) . ?
N1 C1 1.330(3) . ?
C8 H8 1.0000 . ?
C8 C9 1.516(3) . ?
C8 C7 1.525(4) . ?
C18 C19 1.378(3) . ?
C18 C23 1.395(3) . ?
C9 C4 1.394(3) . ?
C12 C13 1.383(4) . ?
C12 C17 1.378(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(3) . ?
C21 H21 0.9500 . ?
C21 C20 1.365(4) . ?
C21 C22 1.387(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.524(3) . ?
C20 H20 0.9500 . ?
C4 C3 1.391(4) . ?
C4 C5 1.510(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.381(4) . ?
C1 C2 1.391(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C22 H22 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.527(4) . ?
C2 H2A 0.9500 . ?
C2 C3 1.368(4) . ?
C3 H3 0.9500 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.511(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C14 1.350(5) . ?
C15 C16 1.366(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.400(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.388(4) . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
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 C18 C19 -23.4(2) . . . . ?
Fe1 P1 C18 C23 154.39(16) . . . . ?
Fe1 P1 C12 C13 -110.1(3) . . . . ?
Fe1 P1 C12 C17 74.0(2) . . . . ?
Fe1 P1 C11 C10 -49.90(17) . . . . ?
Fe1 N2 C8 C9 54.51(19) . . . . ?
Fe1 N2 C8 C7 179.33(17) . . . . ?
Fe1 N2 C10 C11 -43.2(2) . . . . ?
Fe1 N1 C9 C8 -5.1(2) . . . . ?
Fe1 N1 C9 C4 173.84(19) . . . . ?
Fe1 N1 C1 Cl1 8.9(3) . . . . ?
Fe1 N1 C1 C2 -170.91(19) . . . . ?
P1 C18 C19 C20 176.72(19) . . . . ?
P1 C18 C23 C22 -175.8(2) . . . . ?
P1 C12 C13 C14 -177.0(3) . . . . ?
P1 C12 C17 C16 176.4(3) . . . . ?
Cl1 C1 C2 C3 178.8(2) . . . . ?
N2 C8 C9 N1 -31.9(3) . . . . ?
N2 C8 C9 C4 149.2(2) . . . . ?
N2 C8 C7 C6 -174.4(2) . . . . ?
N2 C10 C11 P1 66.4(2) . . . . ?
N1 C9 C4 C3 -1.5(4) . . . . ?
N1 C9 C4 C5 177.2(2) . . . . ?
N1 C1 C2 C3 -1.4(4) . . . . ?
C8 N2 C10 C11 -168.01(19) . . . . ?
C8 C9 C4 C3 177.4(2) . . . . ?
C8 C9 C4 C5 -3.9(4) . . . . ?
C8 C7 C6 C5 65.4(3) . . . . ?
C18 P1 C12 C13 97.4(3) . . . . ?
C18 P1 C12 C17 -78.5(2) . . . . ?
C18 P1 C11 C10 74.88(18) . . . . ?
C18 C19 C20 C21 -0.3(4) . . . . ?
C18 C23 C22 C21 -1.3(4) . . . . ?
C9 N1 C1 Cl1 -178.29(17) . . . . ?
C9 N1 C1 C2 1.9(4) . . . . ?
C9 C8 C7 C6 -51.6(3) . . . . ?
C9 C4 C3 C2 2.0(4) . . . . ?
C9 C4 C5 C6 16.3(4) . . . . ?
C12 P1 C18 C19 130.8(2) . . . . ?
C12 P1 C18 C23 -51.5(2) . . . . ?
C12 P1 C11 C10 179.81(17) . . . . ?
C12 C13 C14 C15 0.6(6) . . . . ?
C12 C17 C16 C15 1.2(5) . . . . ?
C19 C18 C23 C22 1.9(4) . . . . ?
C10 N2 C8 C9 -174.69(19) . . . . ?
C10 N2 C8 C7 -49.9(3) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C4 C5 C6 C7 -46.4(4) . . . . ?
C23 C18 C19 C20 -1.1(4) . . . . ?
C1 N1 C9 C8 -179.4(2) . . . . ?
C1 N1 C9 C4 -0.4(3) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C11 P1 C18 C19 -121.5(2) . . . . ?
C11 P1 C18 C23 56.3(2) . . . . ?
C11 P1 C12 C13 -7.1(3) . . . . ?
C11 P1 C12 C17 177.0(2) . . . . ?
C22 C21 C20 C19 0.9(4) . . . . ?
C7 C8 C9 N1 -159.1(2) . . . . ?
C7 C8 C9 C4 21.9(3) . . . . ?
C3 C4 C5 C6 -165.0(3) . . . . ?
C5 C4 C3 C2 -176.7(3) . . . . ?
C13 C12 C17 C16 0.3(5) . . . . ?
C17 C12 C13 C14 -1.2(5) . . . . ?
C14 C15 C16 C17 -1.8(5) . . . . ?
C16 C15 C14 C13 0.9(6) . . . . ?
