#------------------------------------------------------------------------------
#$Date: 2025-09-25 04:32:25 +0300 (Thu, 25 Sep 2025) $
#$Revision: 302255 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/09/7250906.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_7250906
loop_
_publ_author_name
'Zhang, Randi'
'Ma, Yanping'
'Solan, Gregory A.'
'Wang, Yizhou'
'Gao, Jiahao'
'Liang, Tongling'
'Sun, Wen-Hua'
_publ_section_title
;
 Modulation of 2-imino-6,7-dihydroquinlin-8(5H)-imine-iron ethylene
 polymerization catalysts through (cyclo)alkyl, benzhydryl and halide
 substitution
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              35055
_journal_page_last               35067
_journal_paper_doi               10.1039/D5RA06630A
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         'C61 H60 Cl2 Fe N3, C H2 Cl2'
_chemical_formula_sum            'C63 H64 Cl6 Fe N3'
_chemical_formula_weight         1131.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-12-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2025-09-01 deposited with the CCDC.	2025-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                96.212(3)
_cell_angle_beta                 90.550(3)
_cell_angle_gamma                100.482(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3002(4)
_cell_length_b                   13.7002(6)
_cell_length_c                   22.4970(7)
_cell_measurement_reflns_used    8332
_cell_measurement_temperature    169.99(14)
_cell_measurement_theta_max      71.7950
_cell_measurement_theta_min      3.2780
_cell_volume                     2800.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  25.00   0.50    7.00    --  -47.20  38.00   0.00  128
  2  ω     -8.00  25.00   0.50    7.00    --  -47.20  57.00  30.00   66
  3  ω     -7.00  26.00   0.50    7.00    --  -47.20  38.00  90.00   66
  4  ω    -22.00  16.00   0.50    7.00    --  -47.20  19.00 -30.00   76
  5  ω    -21.00  27.00   0.50    7.00    --  -47.20  19.00 -90.00   96
  6  ω     31.00  82.00   0.50    7.00    --   47.20-114.00 -34.00  102
  7  ω     46.00  71.00   0.50    8.00    --  103.25-114.00 -34.00   50
  8  ω     45.00 106.00   0.50    8.00    --  103.25 -94.00   0.00  122
  9  ω     38.00  75.00   0.50    8.00    --  103.25 -61.00-120.00   74
 10  ω     45.00  70.00   0.50    8.00    --  103.25 -61.00-180.00   50
 11  ω     58.00 111.00   0.50    8.00    --  103.25-125.00-150.00  106
 12  ω     85.00 111.00   0.50    8.00    --  103.25-125.00-120.00   52
 13  ω     41.00  89.00   0.50    8.00    --  103.25-125.00 -90.00   96
 14  ω     33.00  81.00   0.50    8.00    --  103.25-125.00-120.00   96
 15  ω     31.00  75.00   0.50    8.00    --  103.25 -61.00 -60.00   88
 16  ω    136.00 168.00   0.50    8.00    --  103.25  15.00-180.00   64
 17  ω    124.00 167.00   0.50    8.00    --  103.25  45.00-150.00   86
 18  ω    119.00 145.00   0.50    8.00    --  103.25  45.00 -60.00   52
 19  ω     88.00 155.00   0.50    8.00    --  103.25 114.00  56.00  134
 20  ω    105.00 164.00   0.50    8.00    --  103.25  45.00  60.00  118
 21  ω     80.00 165.00   0.50    8.00    --  103.25 125.00-120.00  170
 22  ω    100.00 133.00   0.50    8.00    --  103.25  15.00-180.00   66
 23  ω     33.00  85.00   0.50    8.00    --  103.25 -94.00 150.00  104
 24  ω    -61.00 -11.00   0.50    7.00    --  -47.20  57.00  30.00  100
 25  ω    -75.00  -5.00   0.50    7.00    --  -47.20 114.00  56.00  140
 26  ω    -67.00 -36.00   0.50    8.00    --  -99.00  61.00-150.00   62
 27  ω    -65.00 -28.00   0.50    8.00    --  -99.00  61.00-180.00   74
 28  ω   -110.00 -27.00   0.50    8.00    --  -99.00 125.00 -90.00  166
 29  ω   -108.00 -55.00   0.50    8.00    --  -99.00 114.00  56.00  106
 30  ω    -98.00 -26.00   0.50    8.00    --  -99.00  77.00  90.00  144
 31  ω   -112.00 -68.00   0.50    8.00    --  -99.00 125.00  90.00   88
 32  ω   -112.00 -51.00   0.50    8.00    --  -99.00 125.00 -60.00  122
 33  ω   -112.00 -79.00   0.50    8.00    --  -99.00 125.00-120.00   66
 34  ω   -162.00 -86.00   0.50    8.00    --  -99.00 -48.00-111.31  152
 35  ω   -118.00 -77.00   0.50    7.00    --  -47.20-125.00-180.00   82
 36  ω   -145.00-106.00   0.50    8.00    --  -99.00-114.00 -34.00   78
 37  ω   -113.00 -88.00   0.50    7.00    --  -47.20-125.00   0.00   50
 38  ω   -119.00 -74.00   0.50    7.00    --  -47.20-125.00  90.00   90
 39  ω   -168.00 -86.00   0.50    8.00    --  -99.00 -45.00   0.00  164
 40  ω   -168.00 -87.00   0.50    8.00    --  -99.00 -48.00  31.85  162
;
_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      0.0076568000
_diffrn_orient_matrix_UB_12      0.0166065000
_diffrn_orient_matrix_UB_13      -0.0666243000
_diffrn_orient_matrix_UB_21      -0.1466723000
_diffrn_orient_matrix_UB_22      -0.0728140000
_diffrn_orient_matrix_UB_23      -0.0127192000
_diffrn_orient_matrix_UB_31      -0.0826607000
_diffrn_orient_matrix_UB_32      0.0875526000
_diffrn_orient_matrix_UB_33      0.0121878000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36885
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.746
_diffrn_reflns_theta_min         3.301
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_description       plate
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.421
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     634
_refine_ls_number_reflns         11095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1222
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1986P)²+0.1772P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2673
_refine_ls_wR_factor_ref         0.2973
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7228
_reflns_number_total             11095
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra06630a2.cif
_cod_data_source_block           Fe3
_cod_database_code               7250906
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N 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 99.85
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C42(H42), C23(H23), C57(H57), C18(H18)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C58(H58A,H58B), C61(H61A,H61B), C60(H60A,H60B), C19(H19A,H19B),
 C62(H62A,H62B), C22(H22A,H22B), C59(H59A,H59B), C21(H21A,H21B), C20(H20A,H20B),
  C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C40(H40), C51(H51), C14(H14), C48(H48), C38(H38), C16(H16), C29(H29),
 C52(H52), C28(H28), C31(H31), C46(H46), C47(H47), C32(H32), C5(H5), C55(H55),
 C25(H25), C33(H33), C4(H4), C35(H35), C44(H44), C53(H53), C27(H27), C45(H45),
 C34(H34), C26(H26), C54(H54), C7(H7)
2.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C36(H36A,H36B,H36C), C1(H1A,H1B,H1C)
;
_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 1.534
_oxdiff_exptl_absorpt_empirical_full_min 0.648
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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 0.41989(7) 0.70049(5) 0.72780(3) 0.0550(2) Uani 1 1 d . . . . .
Cl2 Cl 0.21426(12) 0.66669(9) 0.78008(5) 0.0632(3) Uani 1 1 d . . . . .
Cl1 Cl 0.37309(19) 0.73526(11) 0.63216(6) 0.0842(4) Uani 1 1 d . . . . .
Cl00 Cl 0.1923(5) 1.0097(3) 0.38461(19) 0.1957(15) Uani 1 1 d . . . . .
Cl0A Cl 0.3847(5) 1.1142(4) 0.47797(16) 0.2073(17) Uani 1 1 d . . . . .
N3 N 0.4713(4) 0.5478(3) 0.70818(17) 0.0552(9) Uani 1 1 d . . . . .
N2 N 0.6449(4) 0.7168(3) 0.72016(19) 0.0644(10) Uani 1 1 d . . . . .
N1 N 0.5142(4) 0.8539(3) 0.77162(19) 0.0643(10) Uani 1 1 d . . . . .
C41 C 0.3387(5) 0.4199(3) 0.7649(2) 0.0520(10) Uani 1 1 d . . . . .
C43 C 0.3646(5) 0.4538(3) 0.8792(2) 0.0517(9) Uani 1 1 d . . . . .
C50 C 0.3641(5) 0.4575(3) 0.7091(2) 0.0543(10) Uani 1 1 d . . . . .
C11 C 0.7040(5) 0.6400(5) 0.6963(2) 0.0665(13) Uani 1 1 d . . . . .
C42 C 0.4363(5) 0.4705(4) 0.8192(2) 0.0537(10) Uani 1 1 d . . . . .
H42 H 0.450873 0.542487 0.816454 0.064 Uiso 1 1 calc R . . . .
C13 C 0.3996(5) 0.9142(4) 0.8617(2) 0.0586(11) Uani 1 1 d . . . . .
C15 C 0.2815(6) 1.0591(4) 0.8643(2) 0.0658(12) Uani 1 1 d . . . . .
C49 C 0.5866(5) 0.4427(4) 0.8161(2) 0.0552(10) Uani 1 1 d . . . . .
C24 C 0.6172(5) 0.8563(4) 0.9050(2) 0.0630(12) Uani 1 1 d . . . . .
C40 C 0.2308(5) 0.3376(4) 0.7681(2) 0.0571(11) Uani 1 1 d . . . . .
H40 H 0.213822 0.312191 0.804576 0.069 Uiso 1 1 calc R . . . .
C51 C 0.6045(6) 0.3449(4) 0.8025(2) 0.0616(11) Uani 1 1 d . . . . .
H51 H 0.522786 0.295234 0.792742 0.074 Uiso 1 1 calc R . . . .
C12 C 0.4323(5) 0.9228(4) 0.8016(2) 0.0610(11) Uani 1 1 d . . . . .
C6 C 0.8525(6) 0.6520(5) 0.6850(2) 0.0735(15) Uani 1 1 d . . . . .
C39 C 0.1466(5) 0.2914(4) 0.7179(2) 0.0617(11) Uani 1 1 d . . . . .
C14 C 0.3251(6) 0.9823(4) 0.8921(2) 0.0628(12) Uani 1 1 d . . . . .
H14 H 0.303677 0.976697 0.931973 0.075 Uiso 1 1 calc R . . . .
C48 C 0.4242(6) 0.4065(4) 0.9219(2) 0.0617(11) Uani 1 1 d . . . . .
H48 H 0.508878 0.380928 0.913922 0.074 Uiso 1 1 calc R . . . .
C30 C 0.3663(6) 0.8050(4) 0.9480(2) 0.0622(12) Uani 1 1 d . . . . .
C38 C 0.1734(6) 0.3308(4) 0.6634(2) 0.0646(12) Uani 1 1 d . . . . .
H38 H 0.116040 0.301014 0.629889 0.078 Uiso 1 1 calc R . . . .
C23 C 0.4527(5) 0.8317(4) 0.8925(2) 0.0623(11) Uani 1 1 d . . . . .
H23 H 0.434606 0.771505 0.863702 0.075 Uiso 1 1 calc R . . . .
C16 C 0.3115(6) 1.0630(4) 0.8041(3) 0.0704(14) Uani 1 1 d . . . . .
H16 H 0.280236 1.112349 0.784740 0.084 Uiso 1 1 calc R . . . .
C17 C 0.3848(7) 0.9979(4) 0.7720(3) 0.0709(14) Uani 1 1 d . . . . .
C37 C 0.2835(6) 0.4133(4) 0.6574(2) 0.0613(11) Uani 1 1 d . . . . .
C29 C 0.6874(6) 0.9502(4) 0.9309(3) 0.0687(13) Uani 1 1 d . . . . .
H29 H 0.632938 0.999691 0.941378 0.082 Uiso 1 1 calc R . . . .
C52 C 0.7427(6) 0.3195(5) 0.8033(3) 0.0736(14) Uani 1 1 d . . . . .
H52 H 0.752141 0.253098 0.794614 0.088 Uiso 1 1 calc R . . . .
C10 C 0.6013(5) 0.5443(4) 0.6891(2) 0.0621(12) Uani 1 1 d . . . . .
C28 C 0.8368(6) 0.9703(5) 0.9412(3) 0.0790(15) Uani 1 1 d . . . . .
H28 H 0.882368 1.033247 0.958299 0.095 Uiso 1 1 calc R . . . .
C31 C 0.4302(7) 0.8157(4) 1.0054(3) 0.0706(13) Uani 1 1 d . . . . .
H31 H 0.529443 0.841831 1.011203 0.085 Uiso 1 1 calc R . . . .
C46 C 0.2347(6) 0.4336(4) 0.9895(2) 0.0693(13) Uani 1 1 d . . . . .
H46 H 0.191799 0.427907 1.026466 0.083 Uiso 1 1 calc R . . . .
C3 C 0.7305(6) 0.8077(5) 0.7352(3) 0.0736(15) Uani 1 1 d . . . . .
C47 C 0.3584(6) 0.3969(4) 0.9766(2) 0.0717(14) Uani 1 1 d . . . . .
H47 H 0.399700 0.364720 1.004904 0.086 Uiso 1 1 calc R . . . .
C56 C 0.0249(6) 0.2023(4) 0.7215(3) 0.0757(14) Uani 1 1 d . . . . .
H56A H 0.043064 0.147072 0.694322 0.114 Uiso 1 1 calc GR . . . .
H56B H -0.066915 0.219252 0.710814 0.114 Uiso 1 1 calc GR . . . .
H56C H 0.021575 0.183979 0.761512 0.114 Uiso 1 1 calc GR . . . .
C32 C 0.3482(8) 0.7882(5) 1.0532(3) 0.0793(16) Uani 1 1 d . . . . .
H32 H 0.392619 0.796838 1.091135 0.095 Uiso 1 1 calc R . . . .
C5 C 0.9398(6) 0.7473(6) 0.6986(3) 0.090(2) Uani 1 1 d . . . . .
H5 H 1.038763 0.757315 0.690168 0.108 Uiso 1 1 calc R . . . .
C57 C 0.3082(6) 0.4497(4) 0.5967(2) 0.0691(13) Uani 1 1 d . . . . .
H57 H 0.390709 0.505978 0.600847 0.083 Uiso 1 1 calc R . . . .
C2 C 0.6519(6) 0.8834(4) 0.7630(3) 0.0728(14) Uani 1 1 d . . . . .
C36 C 0.2040(7) 1.1328(4) 0.8979(3) 0.0798(15) Uani 1 1 d . . . . .
H36A H 0.189489 1.116489 0.938152 0.120 Uiso 1 1 calc GR . . . .
H36B H 0.110862 1.130880 0.878628 0.120 Uiso 1 1 calc GR . . . .
H36C H 0.261719 1.198642 0.898716 0.120 Uiso 1 1 calc GR . . . .
C55 C 0.7113(6) 0.5145(4) 0.8292(3) 0.0842(18) Uani 1 1 d . . . . .
H55 H 0.702700 0.581087 0.837750 0.101 Uiso 1 1 calc R . . . .
C25 C 0.6993(7) 0.7854(5) 0.8918(3) 0.0829(17) Uani 1 1 d . . . . .
H25 H 0.653934 0.721620 0.875885 0.099 Uiso 1 1 calc R . . . .
C9 C 0.6561(7) 0.4544(5) 0.6629(2) 0.0791(16) Uani 1 1 d . . . . .
H9A H 0.635695 0.443413 0.620071 0.095 Uiso 1 1 calc R . . . .
H9B H 0.607695 0.395952 0.680504 0.095 Uiso 1 1 calc R . . . .
C33 C 0.2037(8) 0.7488(5) 1.0463(3) 0.0819(16) Uani 1 1 d . . . . .
H33 H 0.150467 0.729033 1.079089 0.098 Uiso 1 1 calc R . . . .
C4 C 0.8801(6) 0.8253(5) 0.7243(3) 0.0831(17) Uani 1 1 d . . . . .
H4 H 0.937401 0.888183 0.734121 0.100 Uiso 1 1 calc R . . . .
C35 C 0.2178(6) 0.7655(5) 0.9417(3) 0.0803(15) Uani 1 1 d . . . . .
H35 H 0.171932 0.757320 0.904145 0.096 Uiso 1 1 calc R . . . .
C18 C 0.4113(8) 1.0052(5) 0.7061(3) 0.0847(17) Uani 1 1 d . . . . .
H18 H 0.468391 0.954484 0.691484 0.102 Uiso 1 1 calc R . . . .
C58 C 0.1794(7) 0.4848(5) 0.5687(3) 0.0814(16) Uani 1 1 d . . . . .
H58A H 0.089252 0.437239 0.571371 0.098 Uiso 1 1 calc R . . . .
H58B H 0.167365 0.549496 0.587959 0.098 Uiso 1 1 calc R . . . .
C61 C 0.3448(8) 0.3716(5) 0.5478(3) 0.0844(17) Uani 1 1 d . . . . .
H61A H 0.447338 0.366635 0.550493 0.101 Uiso 1 1 calc R . . . .
H61B H 0.285790 0.306438 0.551197 0.101 Uiso 1 1 calc R . . . .
C44 C 0.2407(7) 0.4898(5) 0.8927(3) 0.0819(18) Uani 1 1 d . . . . .
H44 H 0.199256 0.522489 0.864706 0.098 Uiso 1 1 calc R . . . .
C53 C 0.8636(7) 0.3905(5) 0.8166(4) 0.0896(19) Uani 1 1 d . . . . .
H53 H 0.955813 0.373309 0.816859 0.108 Uiso 1 1 calc R . . . .
C1 C 0.7376(8) 0.9883(5) 0.7817(4) 0.097(2) Uani 1 1 d . . . . .
H1A H 0.751682 1.024411 0.747305 0.146 Uiso 1 1 calc GR . . . .
H1B H 0.830957 0.984076 0.798731 0.146 Uiso 1 1 calc GR . . . .
H1C H 0.683966 1.022493 0.810808 0.146 Uiso 1 1 calc GR . . . .
C27 C 0.9180(7) 0.8984(6) 0.9264(3) 0.097(2) Uani 1 1 d . . . . .
H27 H 1.018903 0.911797 0.932903 0.116 Uiso 1 1 calc R . . . .
C45 C 0.1751(8) 0.4792(6) 0.9467(3) 0.091(2) Uani 1 1 d . . . . .
H45 H 0.089055 0.503385 0.954252 0.109 Uiso 1 1 calc R . . . .
C34 C 0.1361(8) 0.7380(5) 0.9911(3) 0.0908(18) Uani 1 1 d . . . . .
H34 H 0.036421 0.712476 0.986448 0.109 Uiso 1 1 calc R . . . .
C26 C 0.8475(7) 0.8055(6) 0.9015(4) 0.108(3) Uani 1 1 d . . . . .
H26 H 0.901658 0.755713 0.891094 0.129 Uiso 1 1 calc R . . . .
C60 C 0.3092(9) 0.4097(6) 0.4888(3) 0.096(2) Uani 1 1 d . . . . .
H60A H 0.398612 0.435899 0.469479 0.116 Uiso 1 1 calc R . . . .
H60B H 0.252870 0.355938 0.461892 0.116 Uiso 1 1 calc R . . . .
C54 C 0.8484(7) 0.4889(6) 0.8299(5) 0.114(3) Uani 1 1 d . . . . .
H54 H 0.930767 0.538137 0.839371 0.136 Uiso 1 1 calc R . . . .
C19 C 0.2712(9) 0.9899(5) 0.6675(3) 0.096(2) Uani 1 1 d . . . . .
H19A H 0.236764 0.919341 0.655418 0.115 Uiso 1 1 calc R . . . .
H19B H 0.195321 1.016148 0.689879 0.115 Uiso 1 1 calc R . . . .
C62 C 0.3072(11) 1.1206(6) 0.4154(4) 0.116(3) Uani 1 1 d . . . . .
H62A H 0.382339 1.139443 0.386986 0.139 Uiso 1 1 calc R . . . .
H62B H 0.249900 1.173231 0.420459 0.139 Uiso 1 1 calc R . . . .
C22 C 0.4940(13) 1.1096(6) 0.6916(4) 0.127(3) Uani 1 1 d . . . . .
H22A H 0.484054 1.161393 0.723479 0.153 Uiso 1 1 calc R . . . .
H22B H 0.597103 1.109061 0.685933 0.153 Uiso 1 1 calc R . . . .
C59 C 0.2219(10) 0.4909(7) 0.5040(3) 0.110(3) Uani 1 1 d . . . . .
H59A H 0.135397 0.480594 0.478041 0.132 Uiso 1 1 calc R . . . .
H59B H 0.280292 0.555814 0.499442 0.132 Uiso 1 1 calc R . . . .
C7 C 0.9135(10) 0.5740(8) 0.6622(4) 0.115(3) Uani 1 1 d . . . . .
H7 H 0.999370 0.580627 0.640964 0.138 Uiso 1 1 calc R . . . .
C21 C 0.4228(13) 1.1253(10) 0.6365(6) 0.161(5) Uani 1 1 d . . . . .
H21A H 0.495216 1.134207 0.605833 0.193 Uiso 1 1 calc R . . . .
H21B H 0.383130 1.186264 0.643098 0.193 Uiso 1 1 calc R . . . .
C20 C 0.3051(18) 1.0428(10) 0.6149(4) 0.159(5) Uani 1 1 d . . . . .
H20A H 0.337292 0.999854 0.582606 0.191 Uiso 1 1 calc R . . . .
H20B H 0.220661 1.067375 0.601065 0.191 Uiso 1 1 calc R . . . .
C8 C 0.8227(12) 0.4713(9) 0.6757(5) 0.134(3) Uani 1 1 d . . . . .
H8A H 0.861219 0.418582 0.652433 0.161 Uiso 1 1 calc R . . . .
H8B H 0.838708 0.464324 0.717625 0.161 Uiso 1 1 calc R . . . .
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Fe1 Cl1 112.50(6) . . ?
N3 Fe1 Cl2 100.56(10) . . ?
N3 Fe1 Cl1 100.28(10) . . ?
N3 Fe1 N1 142.05(15) . . ?
N2 Fe1 Cl2 151.58(12) . . ?
N2 Fe1 Cl1 95.92(12) . . ?
N2 Fe1 N3 72.81(17) . . ?
N2 Fe1 N1 73.80(18) . . ?
N1 Fe1 Cl2 100.20(12) . . ?
N1 Fe1 Cl1 100.59(11) . . ?
C50 N3 Fe1 123.4(3) . . ?
C10 N3 Fe1 115.4(3) . . ?
C10 N3 C50 120.7(4) . . ?
C11 N2 Fe1 120.0(4) . . ?
C11 N2 C3 120.2(4) . . ?
C3 N2 Fe1 119.6(4) . . ?
C12 N1 Fe1 125.5(3) . . ?
C2 N1 Fe1 114.8(4) . . ?
C2 N1 C12 119.3(5) . . ?
C50 C41 C42 118.7(4) . . ?
C40 C41 C50 118.7(4) . . ?
C40 C41 C42 122.6(4) . . ?
C48 C43 C42 122.5(4) . . ?
C44 C43 C42 119.6(4) . . ?
C44 C43 C48 117.8(4) . . ?
C41 C50 N3 117.2(4) . . ?
C37 C50 N3 120.8(4) . . ?
C37 C50 C41 121.9(5) . . ?
N2 C11 C6 121.0(6) . . ?
N2 C11 C10 113.8(4) . . ?
C6 C11 C10 125.0(5) . . ?
C43 C42 C41 113.3(4) . . ?
C49 C42 C41 111.3(4) . . ?
C49 C42 C43 112.6(4) . . ?
C12 C13 C23 118.8(5) . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 C23 122.0(4) . . ?
C14 C15 C36 121.1(5) . . ?
C16 C15 C14 117.4(5) . . ?
C16 C15 C36 121.5(5) . . ?
C51 C49 C42 121.6(4) . . ?
C51 C49 C55 117.6(4) . . ?
C55 C49 C42 120.8(4) . . ?
C29 C24 C23 122.1(5) . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 C29 118.1(5) . . ?
C41 C40 C39 121.5(4) . . ?
C49 C51 C52 121.1(5) . . ?
C13 C12 N1 118.2(4) . . ?
C13 C12 C17 120.1(5) . . ?
C17 C12 N1 121.7(5) . . ?
C11 C6 C5 118.5(6) . . ?
C7 C6 C11 121.3(7) . . ?
C7 C6 C5 120.2(6) . . ?
C40 C39 C38 118.5(5) . . ?
C40 C39 C56 121.8(5) . . ?
C38 C39 C56 119.7(5) . . ?
C13 C14 C15 121.8(5) . . ?
C43 C48 C47 120.4(5) . . ?
C31 C30 C23 123.3(5) . . ?
C35 C30 C23 119.4(5) . . ?
C35 C30 C31 117.3(5) . . ?
C37 C38 C39 122.3(5) . . ?
C24 C23 C13 111.3(4) . . ?
C24 C23 C30 112.8(4) . . ?
C30 C23 C13 113.2(4) . . ?
C17 C16 C15 123.3(5) . . ?
C12 C17 C18 121.1(5) . . ?
C16 C17 C12 118.3(5) . . ?
C16 C17 C18 120.6(5) . . ?
C50 C37 C38 117.0(4) . . ?
C50 C37 C57 123.9(5) . . ?
C38 C37 C57 119.1(5) . . ?
C28 C29 C24 120.6(5) . . ?
C53 C52 C51 120.7(5) . . ?
N3 C10 C11 115.1(5) . . ?
N3 C10 C9 126.9(5) . . ?
C11 C10 C9 118.0(5) . . ?
C27 C28 C29 120.4(6) . . ?
C32 C31 C30 120.8(6) . . ?
C47 C46 C45 118.2(5) . . ?
N2 C3 C2 114.0(4) . . ?
N2 C3 C4 121.7(6) . . ?
C4 C3 C2 124.3(6) . . ?
C46 C47 C48 121.2(5) . . ?
C33 C32 C31 121.2(6) . . ?
C4 C5 C6 120.4(5) . . ?
C37 C57 C58 115.8(5) . . ?
C37 C57 C61 114.8(5) . . ?
C58 C57 C61 102.8(5) . . ?
N1 C2 C3 116.4(5) . . ?
N1 C2 C1 125.1(6) . . ?
C3 C2 C1 118.5(5) . . ?
C54 C55 C49 121.2(6) . . ?
C24 C25 C26 121.3(6) . . ?
C10 C9 C8 108.3(6) . . ?
C32 C33 C34 120.1(6) . . ?
C5 C4 C3 118.1(6) . . ?
C30 C35 C34 121.0(6) . . ?
C17 C18 C19 113.9(6) . . ?
C17 C18 C22 114.5(6) . . ?
C19 C18 C22 102.5(6) . . ?
C59 C58 C57 103.3(5) . . ?
C60 C61 C57 104.8(5) . . ?
C43 C44 C45 121.6(5) . . ?
C52 C53 C54 119.2(5) . . ?
C28 C27 C26 118.6(6) . . ?
C46 C45 C44 120.8(5) . . ?
C33 C34 C35 119.6(7) . . ?
C25 C26 C27 120.9(6) . . ?
C59 C60 C61 106.9(5) . . ?
C53 C54 C55 120.3(6) . . ?
C20 C19 C18 107.7(9) . . ?
Cl0A C62 Cl00 115.0(5) . . ?
C21 C22 C18 104.1(9) . . ?
C60 C59 C58 106.1(5) . . ?
C6 C7 C8 112.2(7) . . ?
C22 C21 C20 113.1(8) . . ?
C21 C20 C19 103.5(8) . . ?
C9 C8 C7 116.5(8) . . ?
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 Cl2 2.2569(13) . ?
Fe1 Cl1 2.3075(15) . ?
Fe1 N3 2.229(4) . ?
Fe1 N2 2.074(4) . ?
Fe1 N1 2.241(5) . ?
Cl00 C62 1.760(10) . ?
Cl0A C62 1.594(10) . ?
N3 C50 1.443(6) . ?
N3 C10 1.293(6) . ?
N2 C11 1.339(7) . ?
N2 C3 1.357(8) . ?
N1 C12 1.436(7) . ?
N1 C2 1.294(7) . ?
C41 C50 1.415(6) . ?
C41 C42 1.537(7) . ?
C41 C40 1.374(7) . ?
C43 C42 1.532(6) . ?
C43 C48 1.379(6) . ?
C43 C44 1.358(7) . ?
C50 C37 1.394(7) . ?
C11 C6 1.391(7) . ?
C11 C10 1.467(8) . ?
C42 C49 1.514(6) . ?
C13 C12 1.401(7) . ?
C13 C14 1.387(7) . ?
C13 C23 1.540(7) . ?
C15 C14 1.398(7) . ?
C15 C16 1.390(8) . ?
C15 C36 1.491(8) . ?
C49 C51 1.381(7) . ?
C49 C55 1.384(8) . ?
C24 C23 1.522(7) . ?
C24 C29 1.394(8) . ?
C24 C25 1.352(8) . ?
C40 C39 1.391(7) . ?
C51 C52 1.392(7) . ?
C12 C17 1.416(7) . ?
C6 C5 1.407(10) . ?
C6 C7 1.354(11) . ?
C39 C38 1.400(7) . ?
C39 C56 1.516(8) . ?
C48 C47 1.389(7) . ?
C30 C23 1.531(7) . ?
C30 C31 1.399(7) . ?
C30 C35 1.388(8) . ?
C38 C37 1.400(8) . ?
C16 C17 1.369(8) . ?
C17 C18 1.515(8) . ?
C37 C57 1.510(7) . ?
C29 C28 1.378(8) . ?
C52 C53 1.354(9) . ?
C10 C9 1.484(8) . ?
C28 C27 1.362(9) . ?
C31 C32 1.371(8) . ?
C46 C47 1.359(8) . ?
C46 C45 1.368(8) . ?
C3 C2 1.464(9) . ?
C3 C4 1.397(8) . ?
C32 C33 1.355(9) . ?
C5 C4 1.368(10) . ?
C57 C58 1.525(8) . ?
C57 C61 1.534(8) . ?
C2 C1 1.525(9) . ?
C55 C54 1.383(8) . ?
C25 C26 1.367(9) . ?
C9 C8 1.544(12) . ?
C33 C34 1.367(10) . ?
C35 C34 1.399(9) . ?
C18 C19 1.529(10) . ?
C18 C22 1.566(9) . ?
C58 C59 1.518(9) . ?
C61 C60 1.532(9) . ?
C44 C45 1.375(8) . ?
C53 C54 1.381(10) . ?
C27 C26 1.378(11) . ?
C60 C59 1.505(11) . ?
C19 C20 1.460(12) . ?
C22 C21 1.455(14) . ?
C7 C8 1.565(14) . ?
C21 C20 1.460(17) . ?
