#------------------------------------------------------------------------------
#$Date: 2021-09-06 15:39:34 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268960 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/41/1564109.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_1564109
loop_
_publ_author_name
'Guo, Liwei'
'Zhang, Wenjuan'
'Cao, Furong'
'Jiang, Youshu'
'Zhang, Randi'
'Ma, Yanping'
'Solan, Gregory A.'
'Sun, Yang'
'Sun, Wen-Hua'
_publ_section_title
;
 Remote dibenzocycloheptyl substitution on a bis(arylimino)pyridyl-iron
 ethylene polymerization catalyst; enhanced thermal stability and
 unexpected effects on polymer properties
;
_journal_issue                   29
_journal_name_full               'Polymer Chemistry'
_journal_page_first              4214
_journal_page_last               4225
_journal_paper_doi               10.1039/D1PY00660F
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C57 H55 Cl2 Fe N3'
_chemical_formula_sum            'C57 H55 Cl2 Fe N3'
_chemical_formula_weight         908.79
_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   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-04-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2021-04-21 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.716(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6551(4)
_cell_length_b                   17.1174(3)
_cell_length_c                   16.8958(3)
_cell_measurement_reflns_used    27475
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      30.2550
_cell_measurement_theta_min      1.7090
_cell_volume                     6109.3(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_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_temperature      173.1500
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50   11.00    --  -20.00  45.00 270.00  360
  2  ω   -110.00  57.00   0.50   11.00    --  -20.00  45.00  90.00  334
  3  ω    -80.00  58.00   0.50   11.00    --  -20.00  45.00 180.00  276
  4  ω   -110.00  27.00   0.50   11.00    --  -20.00  45.00   0.00  274
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0786
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            100995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.920
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.539
_diffrn_reflns_theta_min         1.531
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.9d (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.988
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     595
_refine_ls_number_reflns         18760
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.159
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0842P)²+4.0967P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.2040
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11529
_reflns_number_total             18760
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1py00660f2.cif
_cod_data_source_block           Fe4_sq
_cod_depositor_comments
'Adding full bibliography for 1564108--1564109.cif.'
_cod_database_code               1564109
_shelx_shelxl_version_number     2016/6
_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   1.00000
_shelx_estimated_absorpt_t_min   0.50315
_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. Restrained distances
 C18-C17A
 1.54 with sigma of 0.01
 C41-C40 = C42-C41A
 1.54 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C41 \\sim C40: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(C17A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C41A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H16C)=Sof(H16D)=Sof(H16E)=Sof(H18D)=Sof(H18E)=Sof(C17A)=Sof(H17D)=
 Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(H16A)=Sof(H16B)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C17)=Sof(H17A)=
 Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(H40C)=Sof(H40D)=Sof(H40E)=Sof(H42D)=Sof(H42E)=Sof(C41A)=Sof(H41D)=
 Sof(H41E)=Sof(H41F)=1-FVAR(2)
 Sof(H40A)=Sof(H40B)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C41)=Sof(H41A)=
 Sof(H41B)=Sof(H41C)=FVAR(2)
5.a Riding coordinates:
 C16(H16A,H16B), C16(H16C,H16D,H16E), C18(H18A,H18B,H18C), C18(H18D,H18E)
5.b Ternary CH refined with riding coordinates:
 C19(H19), C43(H43)
5.c Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C26(H26A,H26B), C40(H40A,H40B), C42(H42D,H42E), C51(H51A,
 H51B), C50(H50A,H50B)
5.d Me refined with riding coordinates:
 C41(H41A,H41B,H41C)
5.e Aromatic/amide H refined with riding coordinates:
 C32(H32), C31(H31), C30(H30), C29(H29), C24(H24), C23(H23), C22(H22),
 C21(H21), C12(H12), C14(H14), C2(H2), C3(H3), C4(H4), C38(H38), C36(H36),
 C56(H56), C55(H55), C54(H54), C53(H53), C48(H48), C47(H47), C46(H46), C45(H45)
5.f Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C40(H40C,H40D,H40E), C42(H42A,H42B,H42C),
 C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F), C41A(H41D,H41E,H41F)
;
_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
- Detector area scaling
;
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 0.26223(2) 0.28873(2) 0.69102(2) 0.03116(11) Uani 1 1 d . . . . .
Cl2 Cl 0.29913(3) 0.38460(4) 0.62240(4) 0.03958(17) Uani 1 1 d . . . . .
C19 C 0.06748(12) 0.52389(16) 0.40845(16) 0.0337(6) Uani 1 1 d . . . . .
H19 H 0.026962 0.546268 0.413877 0.040 Uiso 1 1 calc R . . . .
N1 N 0.16566(10) 0.33129(13) 0.68687(13) 0.0312(5) Uani 1 1 d . . . . .
C33 C 0.05276(13) 0.47798(16) 0.32890(16) 0.0333(6) Uani 1 1 d . . . . .
N2 N 0.24116(10) 0.25683(14) 0.80017(13) 0.0328(5) Uani 1 1 d . . . . .
C32 C -0.01138(14) 0.46082(19) 0.29665(18) 0.0422(7) Uani 1 1 d . . . . .
H32 H -0.041396 0.477270 0.324835 0.051 Uiso 1 1 calc R . . . .
N3 N 0.35383(11) 0.26011(16) 0.77345(14) 0.0404(6) Uani 1 1 d . . . . .
C31 C -0.03138(16) 0.4208(2) 0.2254(2) 0.0548(9) Uani 1 1 d . . . . .
H31 H -0.074203 0.410359 0.206167 0.066 Uiso 1 1 calc R . . . .
C30 C 0.01188(17) 0.3963(2) 0.1824(2) 0.0557(9) Uani 1 1 d . . . . .
H30 H -0.001294 0.369453 0.133743 0.067 Uiso 1 1 calc R . . . .
C29 C 0.07493(17) 0.4118(2) 0.21221(19) 0.0495(8) Uani 1 1 d . . . . .
H29 H 0.104132 0.394995 0.182962 0.059 Uiso 1 1 calc R . . . .
C28 C 0.09686(14) 0.45231(18) 0.28529(17) 0.0390(6) Uani 1 1 d . . . . .
C27 C 0.16773(14) 0.4666(2) 0.3065(2) 0.0469(8) Uani 1 1 d . . . . .
H27A H 0.188375 0.416969 0.302162 0.056 Uiso 1 1 calc R . . . .
H27B H 0.177688 0.500617 0.265134 0.056 Uiso 1 1 calc R . . . .
C26 C 0.19792(14) 0.5014(2) 0.3882(2) 0.0464(8) Uani 1 1 d . . . . .
H26A H 0.243417 0.503470 0.393579 0.056 Uiso 1 1 calc R . . . .
H26B H 0.189455 0.467651 0.430668 0.056 Uiso 1 1 calc R . . . .
C25 C 0.17380(15) 0.58323(19) 0.40000(19) 0.0453(7) Uani 1 1 d . . . . .
C24 C 0.21276(19) 0.6471(2) 0.4022(2) 0.0639(10) Uani 1 1 d . . . . .
H24 H 0.254372 0.640016 0.397411 0.077 Uiso 1 1 calc R . . . .
C23 C 0.1908(2) 0.7216(2) 0.4113(3) 0.0747(12) Uani 1 1 d . . . . .
H23 H 0.217614 0.764229 0.412313 0.090 Uiso 1 1 calc R . . . .
C22 C 0.1287(2) 0.7332(2) 0.4191(3) 0.0682(11) Uani 1 1 d . . . . .
H22 H 0.113826 0.783285 0.425159 0.082 Uiso 1 1 calc R . . . .
C21 C 0.08932(17) 0.6685(2) 0.4175(2) 0.0530(8) Uani 1 1 d . . . . .
H21 H 0.047945 0.675794 0.423171 0.064 Uiso 1 1 calc R . . . .
C20 C 0.11087(14) 0.59305(17) 0.40771(17) 0.0372(6) Uani 1 1 d . . . . .
C13 C 0.08924(12) 0.47186(16) 0.48391(15) 0.0317(6) Uani 1 1 d . . . . .
C12 C 0.07337(12) 0.39332(16) 0.48406(15) 0.0308(6) Uani 1 1 d . . . . .
H12 H 0.047596 0.371862 0.437825 0.037 Uiso 1 1 calc R . . . .
C11 C 0.09500(12) 0.34523(16) 0.55181(15) 0.0305(5) Uani 1 1 d . . . . .
C10 C 0.13301(11) 0.37895(16) 0.62055(15) 0.0303(5) Uani 1 1 d . . . . .
C15 C 0.14646(13) 0.45933(17) 0.62477(16) 0.0346(6) Uani 1 1 d . . . . .
C14 C 0.12369(12) 0.50450(17) 0.55580(16) 0.0341(6) Uani 1 1 d . . . . .
H14 H 0.131722 0.557918 0.557817 0.041 Uiso 1 1 calc R . . . .
C16 C 0.18402(15) 0.49434(19) 0.70236(18) 0.0435(7) Uani 1 1 d . . . . .
H16A H 0.163292 0.481430 0.746069 0.052 Uiso 0.834(8) 1 d R . P A 1
H16B H 0.225292 0.469590 0.714619 0.052 Uiso 0.834(8) 1 d R . P A 1
H16C H 0.195262 0.454450 0.742929 0.065 Uiso 0.166(8) 1 d R . P A 2
H16D H 0.221782 0.517550 0.691889 0.065 Uiso 0.166(8) 1 d R . P A 2
H16E H 0.159182 0.533700 0.721329 0.065 Uiso 0.166(8) 1 d R . P A 2
C18 C 0.07950(14) 0.25930(17) 0.54916(18) 0.0392(6) Uani 1 1 d D . . . .
H18A H 0.052805 0.246680 0.497456 0.059 Uiso 0.834(8) 1 d R . P A 1
H18B H 0.117995 0.229670 0.556766 0.059 Uiso 0.834(8) 1 d R . P A 1
H18C H 0.057935 0.246850 0.591456 0.059 Uiso 0.834(8) 1 d R . P A 1
H18D H 0.117795 0.230780 0.546926 0.047 Uiso 0.166(8) 1 d R . P A 2
H18E H 0.068095 0.245430 0.599726 0.047 Uiso 0.166(8) 1 d R . P A 2
C6 C 0.13902(12) 0.30669(16) 0.74350(15) 0.0323(6) Uani 1 1 d . . . . .
C7 C 0.07171(13) 0.3207(2) 0.74720(18) 0.0444(7) Uani 1 1 d . . . . .
H7A H 0.052744 0.356384 0.704981 0.067 Uiso 1 1 calc GR . . . .
H7B H 0.070081 0.342601 0.799003 0.067 Uiso 1 1 calc GR . . . .
H7C H 0.049004 0.272125 0.739984 0.067 Uiso 1 1 calc GR . . . .
C1 C 0.18150(12) 0.26310(17) 0.80931(15) 0.0316(6) Uani 1 1 d . . . . .
C2 C 0.16411(13) 0.23406(18) 0.87805(16) 0.0379(6) Uani 1 1 d . . . . .
H2 H 0.122379 0.237201 0.883524 0.045 Uiso 1 1 calc R . . . .
C3 C 0.21029(14) 0.20030(19) 0.93831(17) 0.0420(7) Uani 1 1 d . . . . .
H3 H 0.199647 0.180310 0.984727 0.050 Uiso 1 1 calc R . . . .
C4 C 0.27238(14) 0.19635(19) 0.92937(17) 0.0415(7) Uani 1 1 d . . . . .
H4 H 0.303921 0.175152 0.970100 0.050 Uiso 1 1 calc R . . . .
C5 C 0.28642(12) 0.22456(17) 0.85868(16) 0.0355(6) Uani 1 1 d . . . . .
C8 C 0.35088(13) 0.22723(19) 0.84127(18) 0.0418(7) Uani 1 1 d . . . . .
C9 C 0.40563(15) 0.1947(2) 0.9011(2) 0.0572(9) Uani 1 1 d . . . . .
H9A H 0.443172 0.198812 0.879921 0.086 Uiso 1 1 calc GR . . . .
H9B H 0.397756 0.140740 0.910965 0.086 Uiso 1 1 calc GR . . . .
H9C H 0.411310 0.223411 0.950939 0.086 Uiso 1 1 calc GR . . . .
C34 C 0.41317(12) 0.27465(19) 0.75113(18) 0.0407(7) Uani 1 1 d . . . . .
C39 C 0.43630(14) 0.22152(18) 0.7025(2) 0.0457(7) Uani 1 1 d . . . . .
C38 C 0.48940(14) 0.24342(19) 0.6729(2) 0.0468(8) Uani 1 1 d . . . . .
H38 H 0.505031 0.209092 0.639420 0.056 Uiso 1 1 calc R . . . .
C37 C 0.51942(13) 0.31499(18) 0.69226(18) 0.0388(6) Uani 1 1 d . . . . .
C36 C 0.49577(14) 0.3654(2) 0.74230(18) 0.0443(7) Uani 1 1 d . . . . .
H36 H 0.516062 0.412940 0.756366 0.053 Uiso 1 1 calc R . . . .
C35 C 0.44263(14) 0.3473(2) 0.77223(18) 0.0461(7) Uani 1 1 d . . . . .
C40 C 0.40572(18) 0.1427(2) 0.6830(3) 0.0753(13) Uani 1 1 d D U . . .
H40C H 0.393516 0.122173 0.730214 0.113 Uiso 0.406(11) 1 calc GR . P B 2
H40D H 0.435258 0.107660 0.666696 0.113 Uiso 0.406(11) 1 calc GR . P B 2
H40E H 0.368933 0.147929 0.639712 0.113 Uiso 0.406(11) 1 calc GR . P B 2
H40A H 0.360703 0.148964 0.679636 0.090 Uiso 0.594(11) 1 calc R . P B 1
H40B H 0.421747 0.108624 0.728837 0.090 Uiso 0.594(11) 1 calc R . P B 1
C42 C 0.41609(18) 0.4054(3) 0.8242(2) 0.0680(11) Uani 1 1 d D . . . .
H42A H 0.371817 0.413218 0.801609 0.102 Uiso 0.594(11) 1 calc GR . P B 1
H42B H 0.438034 0.454273 0.825317 0.102 Uiso 0.594(11) 1 calc GR . P B 1
H42C H 0.421677 0.385420 0.878364 0.102 Uiso 0.594(11) 1 calc GR . P B 1
H42D H 0.386241 0.438834 0.788242 0.082 Uiso 0.406(11) 1 calc R . P B 2
H42E H 0.392449 0.376398 0.856966 0.082 Uiso 0.406(11) 1 calc R . P B 2
C43 C 0.57345(13) 0.34116(19) 0.65255(18) 0.0409(7) Uani 1 1 d . . . . .
H43 H 0.554773 0.381033 0.612824 0.049 Uiso 1 1 calc R . . . .
C57 C 0.59529(13) 0.27710(19) 0.60363(18) 0.0417(7) Uani 1 1 d . . . . .
C56 C 0.56781(17) 0.2764(2) 0.5205(2) 0.0540(9) Uani 1 1 d . . . . .
H56 H 0.539498 0.316004 0.499566 0.065 Uiso 1 1 calc R . . . .
C55 C 0.5804(2) 0.2210(3) 0.4689(2) 0.0719(12) Uani 1 1 d . . . . .
H55 H 0.561132 0.222708 0.414012 0.086 Uiso 1 1 calc R . . . .
C54 C 0.6225(2) 0.1617(3) 0.4996(3) 0.0791(13) Uani 1 1 d . . . . .
H54 H 0.631260 0.122568 0.465454 0.095 Uiso 1 1 calc R . . . .
C53 C 0.65136(19) 0.1609(3) 0.5814(3) 0.0693(11) Uani 1 1 d . . . . .
H53 H 0.680308 0.121655 0.601350 0.083 Uiso 1 1 calc R . . . .
C52 C 0.63804(15) 0.2176(2) 0.6344(2) 0.0499(8) Uani 1 1 d . . . . .
C51 C 0.67445(17) 0.2096(2) 0.7225(2) 0.0578(9) Uani 1 1 d . . . . .
H51A H 0.672619 0.155077 0.737441 0.069 Uiso 1 1 calc R . . . .
H51B H 0.718478 0.221395 0.723794 0.069 Uiso 1 1 calc R . . . .
C50 C 0.65521(15) 0.2577(2) 0.78834(19) 0.0492(8) Uani 1 1 d . . . . .
H50A H 0.611009 0.247929 0.787860 0.059 Uiso 1 1 calc R . . . .
H50B H 0.680122 0.241730 0.840801 0.059 Uiso 1 1 calc R . . . .
C49 C 0.66467(13) 0.3434(2) 0.77675(18) 0.0424(7) Uani 1 1 d . . . . .
C48 C 0.71228(15) 0.3851(2) 0.8294(2) 0.0530(9) Uani 1 1 d . . . . .
H48 H 0.737494 0.359740 0.873583 0.064 Uiso 1 1 calc R . . . .
C47 C 0.72236(16) 0.4629(2) 0.8169(2) 0.0536(9) Uani 1 1 d . . . . .
H47 H 0.754403 0.489529 0.852344 0.064 Uiso 1 1 calc R . . . .
C46 C 0.68554(16) 0.5013(2) 0.7527(2) 0.0531(9) Uani 1 1 d . . . . .
H46 H 0.692950 0.553791 0.744274 0.064 Uiso 1 1 calc R . . . .
C45 C 0.63728(14) 0.4625(2) 0.7002(2) 0.0451(7) Uani 1 1 d . . . . .
H45 H 0.611881 0.489237 0.657116 0.054 Uiso 1 1 calc R . . . .
C44 C 0.62653(13) 0.38263(18) 0.71165(17) 0.0388(6) Uani 1 1 d . . . . .
Cl1 Cl 0.23266(4) 0.17041(5) 0.62748(5) 0.04750(19) Uani 1 1 d . . . . .
C17 C 0.1935(2) 0.5794(3) 0.7021(3) 0.0624(14) Uani 0.834(8) 1 d . . P A 1
H17A H 0.218234 0.592569 0.663410 0.094 Uiso 0.834(8) 1 calc GR . P A 1
H17B H 0.215214 0.596132 0.755196 0.094 Uiso 0.834(8) 1 calc GR . P A 1
H17C H 0.153101 0.604985 0.687692 0.094 Uiso 0.834(8) 1 calc GR . P A 1
C17A C 0.0270(7) 0.2308(12) 0.4833(9) 0.046(5) Uani 0.166(8) 1 d D U P A 2
H17D H 0.037200 0.240189 0.431683 0.069 Uiso 0.166(8) 1 calc GR . P A 2
H17E H -0.011312 0.257934 0.485872 0.069 Uiso 0.166(8) 1 calc GR . P A 2
H17F H 0.021171 0.175742 0.489964 0.069 Uiso 0.166(8) 1 calc GR . P A 2
C41 C 0.4135(7) 0.1002(8) 0.6071(8) 0.184(7) Uani 0.594(11) 1 d D U P B 1
H41A H 0.391451 0.051149 0.603093 0.276 Uiso 0.594(11) 1 calc R . P B 1
H41B H 0.396233 0.131497 0.560317 0.276 Uiso 0.594(11) 1 calc R . P B 1
H41C H 0.457603 0.090941 0.609781 0.276 Uiso 0.594(11) 1 calc R . P B 1
C41A C 0.4619(7) 0.4559(10) 0.8787(11) 0.172(9) Uani 0.406(11) 1 d D U P B 2
H41D H 0.461899 0.506828 0.855004 0.258 Uiso 0.406(11) 1 calc GR . P B 2
H41E H 0.503411 0.433499 0.886622 0.258 Uiso 0.406(11) 1 calc GR . P B 2
H41F H 0.450025 0.460144 0.930086 0.258 Uiso 0.406(11) 1 calc GR . P B 2
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'
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 119.43(3) . . ?
N1 Fe1 Cl2 100.63(6) . . ?
N1 Fe1 N3 143.81(9) . . ?
N1 Fe1 Cl1 96.37(6) . . ?
N2 Fe1 Cl2 145.43(7) . . ?
N2 Fe1 N1 73.82(8) . . ?
N2 Fe1 N3 73.95(8) . . ?
N2 Fe1 Cl1 95.15(7) . . ?
N3 Fe1 Cl2 96.59(6) . . ?
N3 Fe1 Cl1 102.49(8) . . ?
C33 C19 C13 113.4(2) . . ?
C20 C19 C33 113.9(2) . . ?
C20 C19 C13 112.4(2) . . ?
C10 N1 Fe1 120.86(15) . . ?
C6 N1 Fe1 116.40(18) . . ?
C6 N1 C10 122.6(2) . . ?
C32 C33 C19 116.4(2) . . ?
C28 C33 C19 126.2(3) . . ?
C28 C33 C32 117.4(3) . . ?
C1 N2 Fe1 119.31(17) . . ?
C1 N2 C5 120.8(2) . . ?
C5 N2 Fe1 119.65(17) . . ?
C31 C32 C33 122.6(3) . . ?
C8 N3 Fe1 116.27(18) . . ?
C8 N3 C34 122.0(2) . . ?
C34 N3 Fe1 121.69(17) . . ?
C32 C31 C30 119.9(3) . . ?
C31 C30 C29 119.1(3) . . ?
C30 C29 C28 122.3(3) . . ?
C33 C28 C29 118.7(3) . . ?
C33 C28 C27 126.7(3) . . ?
C29 C28 C27 114.6(3) . . ?
C26 C27 C28 119.4(2) . . ?
C27 C26 C25 113.0(3) . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 C20 120.2(3) . . ?
C20 C25 C26 119.3(3) . . ?
C25 C24 C23 120.8(4) . . ?
C24 C23 C22 120.3(4) . . ?
C23 C22 C21 119.0(4) . . ?
C22 C21 C20 121.2(4) . . ?
C25 C20 C19 121.5(3) . . ?
C21 C20 C19 119.9(3) . . ?
C21 C20 C25 118.5(3) . . ?
C12 C13 C19 122.0(2) . . ?
C12 C13 C14 118.1(2) . . ?
C14 C13 C19 119.8(3) . . ?
C13 C12 C11 122.1(2) . . ?
C12 C11 C18 121.0(2) . . ?
C10 C11 C12 117.8(2) . . ?
C10 C11 C18 121.1(2) . . ?
C11 C10 N1 120.9(2) . . ?
C11 C10 C15 121.8(2) . . ?
C15 C10 N1 117.0(2) . . ?
C10 C15 C16 120.0(2) . . ?
C14 C15 C10 118.0(2) . . ?
C14 C15 C16 122.0(3) . . ?
C15 C14 C13 121.9(3) . . ?
C17 C16 C15 116.1(3) . . ?
C17A C18 C11 118.1(8) . . ?
N1 C6 C7 125.3(3) . . ?
N1 C6 C1 114.6(2) . . ?
C1 C6 C7 120.1(2) . . ?
N2 C1 C6 114.2(2) . . ?
N2 C1 C2 120.9(2) . . ?
C2 C1 C6 124.8(2) . . ?
C3 C2 C1 118.6(3) . . ?
C2 C3 C4 120.0(2) . . ?
C5 C4 C3 118.7(3) . . ?
N2 C5 C4 120.9(2) . . ?
N2 C5 C8 113.9(2) . . ?
C4 C5 C8 125.1(2) . . ?
N3 C8 C5 114.9(2) . . ?
N3 C8 C9 125.4(3) . . ?
C9 C8 C5 119.7(2) . . ?
C39 C34 N3 120.0(3) . . ?
C39 C34 C35 121.7(3) . . ?
C35 C34 N3 117.9(3) . . ?
C34 C39 C38 117.8(3) . . ?
C34 C39 C40 121.1(3) . . ?
C38 C39 C40 121.1(3) . . ?
C37 C38 C39 121.9(3) . . ?
C38 C37 C43 121.0(3) . . ?
C36 C37 C38 118.4(3) . . ?
C36 C37 C43 120.3(3) . . ?
C37 C36 C35 122.1(3) . . ?
C34 C35 C42 121.1(3) . . ?
C36 C35 C34 118.0(3) . . ?
C36 C35 C42 120.8(3) . . ?
C39 C40 C41 119.3(5) . . ?
C41A C42 C35 117.2(7) . . ?
C57 C43 C37 112.8(3) . . ?
C57 C43 C44 114.6(2) . . ?
C44 C43 C37 112.8(2) . . ?
C56 C57 C43 116.1(3) . . ?
C52 C57 C43 126.0(3) . . ?
C52 C57 C56 117.9(3) . . ?
C55 C56 C57 123.4(4) . . ?
C56 C55 C54 118.7(4) . . ?
C53 C54 C55 119.7(4) . . ?
C54 C53 C52 121.5(4) . . ?
C57 C52 C53 118.8(3) . . ?
C57 C52 C51 125.8(3) . . ?
C53 C52 C51 115.4(3) . . ?
C50 C51 C52 120.0(3) . . ?
C49 C50 C51 111.6(3) . . ?
C48 C49 C50 121.2(3) . . ?
C44 C49 C50 120.0(3) . . ?
C44 C49 C48 118.7(3) . . ?
C47 C48 C49 121.1(3) . . ?
C46 C47 C48 120.3(3) . . ?
C47 C46 C45 120.4(3) . . ?
C46 C45 C44 120.1(3) . . ?
C49 C44 C43 121.6(3) . . ?
C49 C44 C45 119.3(3) . . ?
C45 C44 C43 119.1(3) . . ?
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 2.2547(8) . ?
Fe1 N1 2.201(2) . ?
Fe1 N2 2.068(2) . ?
Fe1 N3 2.213(2) . ?
Fe1 Cl1 2.3157(9) . ?
C19 C33 1.529(4) . ?
C19 C20 1.513(4) . ?
C19 C13 1.541(4) . ?
N1 C10 1.440(3) . ?
N1 C6 1.292(3) . ?
C33 C32 1.407(4) . ?
C33 C28 1.399(4) . ?
N2 C1 1.339(3) . ?
N2 C5 1.348(3) . ?
C32 C31 1.370(4) . ?
N3 C8 1.291(4) . ?
N3 C34 1.438(3) . ?
C31 C30 1.372(5) . ?
C30 C29 1.373(5) . ?
C29 C28 1.404(4) . ?
C28 C27 1.517(4) . ?
C27 C26 1.514(5) . ?
C26 C25 1.523(5) . ?
C25 C24 1.377(5) . ?
C25 C20 1.407(4) . ?
C24 C23 1.381(6) . ?
C23 C22 1.393(6) . ?
C22 C21 1.395(5) . ?
C21 C20 1.396(4) . ?
C13 C12 1.388(4) . ?
C13 C14 1.395(4) . ?
C12 C11 1.404(4) . ?
C11 C10 1.392(4) . ?
C11 C18 1.507(4) . ?
C10 C15 1.405(4) . ?
C15 C14 1.395(4) . ?
C15 C16 1.507(4) . ?
C16 C17 1.470(5) . ?
C18 C17A 1.487(9) . ?
C6 C7 1.492(4) . ?
C6 C1 1.480(4) . ?
C1 C2 1.389(4) . ?
C2 C3 1.387(4) . ?
C3 C4 1.387(4) . ?
C4 C5 1.383(4) . ?
C5 C8 1.489(4) . ?
C8 C9 1.487(4) . ?
C34 C39 1.390(5) . ?
C34 C35 1.408(5) . ?
C39 C38 1.402(4) . ?
C39 C40 1.508(5) . ?
C38 C37 1.392(4) . ?
C37 C36 1.383(4) . ?
C37 C43 1.538(4) . ?
C36 C35 1.390(4) . ?
C35 C42 1.520(5) . ?
C40 C41 1.516(8) . ?
C42 C41A 1.475(9) . ?
C43 C57 1.510(4) . ?
C43 C44 1.522(4) . ?
C57 C56 1.400(4) . ?
C57 C52 1.398(5) . ?
C56 C55 1.356(6) . ?
C55 C54 1.387(7) . ?
C54 C53 1.386(6) . ?
C53 C52 1.393(5) . ?
C52 C51 1.529(5) . ?
C51 C50 1.515(5) . ?
C50 C49 1.500(5) . ?
C49 C48 1.400(4) . ?
C49 C44 1.394(4) . ?
C48 C47 1.372(5) . ?
C47 C46 1.365(5) . ?
C46 C45 1.383(5) . ?
C45 C44 1.407(4) . ?
