#------------------------------------------------------------------------------
#$Date: 2025-10-06 11:15:44 +0200 (Mon 06 de Oct de 2025) $
#$Revision: 302628 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/91/7719142.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_7719142
loop_
_publ_author_name
'Hosseinzadeh, Zahra'
'Zhang, Qiuyue'
'Gao, Jiahao'
'Wang, Yizhou'
'Wang, Quanchao'
'Ren, Geng'
'Liang, Tongling'
'Ma, Yanping'
'Sun, Wen-Hua'
_publ_section_title
;
 Fluoro- & trifluoromethoxy-modified bis(imino)pyridyliron chloride
 enhancing the activity and stability of vinyl polyethylenes.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12590
_journal_page_last               12600
_journal_paper_doi               10.1039/d5dt00837a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C51 H40 Cl2 F7 Fe N3 O, C H2 Cl2'
_chemical_formula_sum            'C52 H42 Cl4 F7 Fe N3 O'
_chemical_formula_weight         1055.53
_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     iterative
_audit_creation_date             2025-05-30
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-06-07 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.251(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4460(6)
_cell_length_b                   15.9337(4)
_cell_length_c                   18.7644(8)
_cell_measurement_reflns_used    15542
_cell_measurement_temperature    170.15
_cell_measurement_theta_max      76.418
_cell_measurement_theta_min      2.8570
_cell_volume                     5140.1(3)
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      170.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10513
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.196
_diffrn_reflns_theta_min         2.878
_exptl_absorpt_coefficient_mu    4.823
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81920
_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            grey
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.587
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         10513
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.1414
_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)+(0.1892P)²+41.1062P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3968
_refine_ls_wR_factor_ref         0.4097
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9132
_reflns_number_total             10513
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt00837a2.cif
_cod_data_source_block           Fe4
_cod_depositor_comments
'Adding full bibliography for 7719142--7719143.cif.'
_cod_database_code               7719142
_shelx_shelxl_version_number     2017/1
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.688(6)
 0.312(6)
2. 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
3. Restrained distances
 Cl5-C53 = Cl6-C53
 1.76 with sigma of 0.01
 Cl3-C52 = Cl4-C52
 1.76 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Cl5 \\sim Cl6 \\sim C53: within 1.9A with sigma of 0.02 and sigma for terminal
atoms of 0.04
Cl3 \\sim Cl4 \\sim C52: within 1.9A with sigma of 0.02 and sigma for terminal
atoms of 0.04
5. Others
 Fixed Sof: Cl3(0.5) Cl4(0.5) C52(0.5) H52A(0.5) H52B(0.5) Cl5(0.5) Cl6(0.5)
 C53(0.5) H53A(0.5) H53B(0.5)
6.a Ternary CH refined with riding coordinates:
 C25(H25), C39(H39)
6.b Secondary CH2 refined with riding coordinates:
 C52(H52A,H52B), C53(H53A,H53B)
6.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C4(H4), C5(H5), C6(H6), C21(H21), C23(H23), C27(H27),
 C28(H28), C30(H30), C31(H31), C33(H33), C34(H34), C36(H36), C37(H37), C41(H41),
  C42(H42), C44(H44), C45(H45), C47(H47), C48(H48), C50(H50), C51(H51)
6.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C1(H1A,H1B,
 H1C), C9(H9A,H9B,H9C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.28260(7) 0.61487(7) 0.70788(8) 0.0314(4) Uani 1 1 d . . . . .
Cl1 Cl 0.37540(13) 0.57388(17) 0.82121(15) 0.0499(6) Uani 1 1 d . . . . .
Cl2 Cl 0.21807(18) 0.49860(17) 0.64606(16) 0.0619(8) Uani 1 1 d . . . . .
F1 F 0.2836(4) 0.8510(5) 0.3203(5) 0.085(3) Uani 1 1 d . . . . .
F2 F 0.0932(4) 0.2965(5) 0.2913(4) 0.073(2) Uani 1 1 d . . . . .
F3 F 0.3799(3) 0.2709(4) 0.5262(4) 0.0567(16) Uani 1 1 d . . . . .
F4 F 0.4874(4) 0.2195(3) 0.5255(4) 0.0515(15) Uani 1 1 d . . . . .
F5 F 0.4797(4) 0.2733(4) 0.6276(4) 0.0548(15) Uani 1 1 d . . . . .
F6 F 0.6307(4) 0.8945(4) 0.6939(4) 0.072(2) Uani 1 1 d . . . . .
F7 F 0.7206(4) 0.3304(5) 0.8943(4) 0.0675(19) Uani 1 1 d . . . . .
O1 O 0.4776(3) 0.3542(3) 0.5298(3) 0.0311(12) Uani 1 1 d . . . . .
N1 N 0.2014(4) 0.6756(4) 0.7583(5) 0.0375(16) Uani 1 1 d . . . . .
N2 N 0.2770(4) 0.7430(4) 0.6772(4) 0.0347(15) Uani 1 1 d . . . . .
N3 N 0.3537(4) 0.6320(4) 0.6289(4) 0.0263(13) Uani 1 1 d . . . . .
C10 C 0.1640(5) 0.6327(5) 0.8026(6) 0.042(2) Uani 1 1 d . . . . .
C15 C 0.1985(6) 0.6353(6) 0.8826(6) 0.047(2) Uani 1 1 d . . . . .
C14 C 0.1602(8) 0.5921(6) 0.9230(7) 0.057(3) Uani 1 1 d . . . . .
H14 H 0.182690 0.592921 0.977255 0.068 Uiso 1 1 calc R . . . .
C13 C 0.0938(7) 0.5496(6) 0.8904(8) 0.059(3) Uani 1 1 d . . . . .
C12 C 0.0599(6) 0.5489(8) 0.8120(8) 0.061(3) Uani 1 1 d . . . . .
H12 H 0.012268 0.519756 0.788400 0.073 Uiso 1 1 calc R . . . .
C11 C 0.0952(6) 0.5915(7) 0.7646(8) 0.056(3) Uani 1 1 d . . . . .
C17 C 0.2712(8) 0.6848(8) 0.9208(7) 0.064(3) Uani 1 1 d . . . . .
H17A H 0.257492 0.742069 0.930182 0.096 Uiso 1 1 calc GR . . . .
H17B H 0.301783 0.686476 0.887666 0.096 Uiso 1 1 calc GR . . . .
H17C H 0.301814 0.658212 0.969516 0.096 Uiso 1 1 calc GR . . . .
C18 C 0.0513(10) 0.5069(9) 0.9363(10) 0.087(5) Uani 1 1 d . . . . .
H18A H 0.022243 0.549005 0.953281 0.130 Uiso 1 1 calc GR . . . .
H18B H 0.089066 0.479237 0.981042 0.130 Uiso 1 1 calc GR . . . .
H18C H 0.015099 0.465100 0.904318 0.130 Uiso 1 1 calc GR . . . .
C16 C 0.0563(7) 0.5919(11) 0.6807(8) 0.076(4) Uani 1 1 d . . . . .
H16A H 0.043294 0.649691 0.662845 0.114 Uiso 1 1 calc GR . . . .
H16B H 0.008599 0.558376 0.666321 0.114 Uiso 1 1 calc GR . . . .
H16C H 0.091220 0.567815 0.657295 0.114 Uiso 1 1 calc GR . . . .
C2 C 0.1908(6) 0.7547(6) 0.7461(6) 0.044(2) Uani 1 1 d . . . . .
C3 C 0.2328(6) 0.7955(5) 0.7021(6) 0.042(2) Uani 1 1 d . . . . .
C4 C 0.2314(7) 0.8802(6) 0.6874(7) 0.051(3) Uani 1 1 d . . . . .
H4 H 0.200081 0.916433 0.704322 0.061 Uiso 1 1 calc R . . . .
C5 C 0.2754(7) 0.9128(6) 0.6481(7) 0.057(3) Uani 1 1 d . . . . .
H5 H 0.275404 0.971325 0.638550 0.068 Uiso 1 1 calc R . . . .
C6 C 0.3195(6) 0.8581(6) 0.6229(6) 0.043(2) Uani 1 1 d . . . . .
H6 H 0.350484 0.879006 0.596047 0.052 Uiso 1 1 calc R . . . .
C7 C 0.3182(5) 0.7732(5) 0.6371(5) 0.0326(17) Uani 1 1 d . . . . .
C1 C 0.1376(9) 0.8085(7) 0.7725(8) 0.073(4) Uani 1 1 d . . . . .
H1A H 0.091618 0.824396 0.728327 0.109 Uiso 1 1 calc GR . . . .
H1B H 0.165383 0.859257 0.797388 0.109 Uiso 1 1 calc GR . . . .
H1C H 0.121315 0.776799 0.808907 0.109 Uiso 1 1 calc GR . . . .
C8 C 0.3609(5) 0.7090(5) 0.6105(5) 0.0329(17) Uani 1 1 d . . . . .
C9 C 0.4079(5) 0.7391(5) 0.5645(5) 0.0328(17) Uani 1 1 d . . . . .
H9A H 0.432138 0.690999 0.549450 0.049 Uiso 1 1 calc GR . . . .
H9B H 0.448344 0.777820 0.595449 0.049 Uiso 1 1 calc GR . . . .
H9C H 0.373627 0.768225 0.518615 0.049 Uiso 1 1 calc GR . . . .
C19 C 0.3880(4) 0.5642(5) 0.6007(4) 0.0274(15) Uani 1 1 d . . . . .
C20 C 0.4614(4) 0.5353(5) 0.6467(5) 0.0310(16) Uani 1 1 d . . . . .
C21 C 0.4908(4) 0.4651(5) 0.6206(5) 0.0311(16) Uani 1 1 d . . . . .
H21 H 0.540870 0.443753 0.649808 0.037 Uiso 1 1 calc R . . . .
C22 C 0.4470(4) 0.4278(5) 0.5532(5) 0.0302(16) Uani 1 1 d . . . . .
C23 C 0.3759(5) 0.4566(5) 0.5078(5) 0.0325(16) Uani 1 1 d . . . . .
H23 H 0.347715 0.428814 0.461185 0.039 Uiso 1 1 calc R . . . .
C24 C 0.3445(4) 0.5273(5) 0.5300(5) 0.0289(15) Uani 1 1 d . . . . .
C25 C 0.5086(5) 0.5765(5) 0.7224(5) 0.0340(17) Uani 1 1 d . . . . .
H25 H 0.471244 0.587615 0.748800 0.041 Uiso 1 1 calc R . . . .
C26 C 0.5422(5) 0.6607(5) 0.7144(5) 0.0353(17) Uani 1 1 d . . . . .
C27 C 0.5325(5) 0.7292(6) 0.7560(5) 0.0392(19) Uani 1 1 d . . . . .
H27 H 0.505433 0.721554 0.790018 0.047 Uiso 1 1 calc R . . . .
C28 C 0.5608(6) 0.8082(7) 0.7496(6) 0.052(2) Uani 1 1 d . . . . .
H28 H 0.551933 0.854665 0.777116 0.063 Uiso 1 1 calc R . . . .
C29 C 0.6027(6) 0.8175(6) 0.7017(7) 0.052(3) Uani 1 1 d . . . . .
C30 C 0.6165(5) 0.7519(7) 0.6615(6) 0.048(2) Uani 1 1 d . . . . .
H30 H 0.646310 0.759515 0.629978 0.057 Uiso 1 1 calc R . . . .
C31 C 0.5855(5) 0.6726(6) 0.6679(5) 0.0401(19) Uani 1 1 d . . . . .
H31 H 0.594326 0.626392 0.640074 0.048 Uiso 1 1 calc R . . . .
C32 C 0.5686(5) 0.5153(5) 0.7734(5) 0.0344(17) Uani 1 1 d . . . . .
C33 C 0.5459(6) 0.4532(7) 0.8127(6) 0.046(2) Uani 1 1 d . . . . .
H33 H 0.493735 0.452511 0.810885 0.055 Uiso 1 1 calc R . . . .
C34 C 0.5965(7) 0.3926(7) 0.8541(7) 0.056(3) Uani 1 1 d . . . . .
H34 H 0.580002 0.351169 0.881389 0.067 Uiso 1 1 calc R . . . .
C35 C 0.6713(6) 0.3928(7) 0.8556(6) 0.051(3) Uani 1 1 d . . . . .
C36 C 0.6978(6) 0.4529(7) 0.8203(7) 0.053(3) Uani 1 1 d . . . . .
H36 H 0.750334 0.452347 0.823218 0.063 Uiso 1 1 calc R . . . .
C37 C 0.6468(5) 0.5162(6) 0.7793(6) 0.045(2) Uani 1 1 d . . . . .
H37 H 0.665091 0.559625 0.755529 0.053 Uiso 1 1 calc R . . . .
C38 C 0.4559(5) 0.2817(5) 0.5519(5) 0.0344(17) Uani 1 1 d . . . . .
C39 C 0.2629(4) 0.5598(5) 0.4812(5) 0.0321(16) Uani 1 1 d . . . . .
H39 H 0.235515 0.574917 0.516683 0.039 Uiso 1 1 calc R . . . .
C40 C 0.2152(5) 0.4901(6) 0.4272(5) 0.0354(18) Uani 1 1 d . . . . .
C41 C 0.1916(6) 0.4209(6) 0.4595(6) 0.044(2) Uani 1 1 d . . . . .
H41 H 0.204040 0.418977 0.513277 0.052 Uiso 1 1 calc R . . . .
C42 C 0.1507(6) 0.3558(7) 0.4148(6) 0.051(2) Uani 1 1 d . . . . .
H42 H 0.134694 0.309067 0.436938 0.062 Uiso 1 1 calc R . . . .
C43 C 0.1334(6) 0.3602(7) 0.3363(7) 0.054(3) Uani 1 1 d . . . . .
C44 C 0.1533(6) 0.4263(7) 0.3027(6) 0.050(2) Uani 1 1 d . . . . .
H44 H 0.139606 0.428003 0.248755 0.060 Uiso 1 1 calc R . . . .
C45 C 0.1950(5) 0.4932(6) 0.3492(6) 0.044(2) Uani 1 1 d . . . . .
H45 H 0.209141 0.540560 0.326377 0.053 Uiso 1 1 calc R . . . .
C46 C 0.2688(5) 0.6382(6) 0.4384(5) 0.0360(18) Uani 1 1 d . . . . .
C47 C 0.3193(5) 0.6424(6) 0.3982(6) 0.042(2) Uani 1 1 d . . . . .
H47 H 0.351491 0.595567 0.399092 0.051 Uiso 1 1 calc R . . . .
C48 C 0.3237(6) 0.7130(7) 0.3571(6) 0.050(2) Uani 1 1 d . . . . .
H48 H 0.358125 0.714823 0.329771 0.060 Uiso 1 1 calc R . . . .
C49 C 0.2773(6) 0.7803(7) 0.3567(7) 0.053(3) Uani 1 1 d . . . . .
C50 C 0.2266(6) 0.7804(7) 0.3969(7) 0.054(3) Uani 1 1 d . . . . .
H50 H 0.196820 0.828617 0.398184 0.065 Uiso 1 1 calc R . . . .
C51 C 0.2218(5) 0.7072(6) 0.4349(6) 0.043(2) Uani 1 1 d . . . . .
H51 H 0.184920 0.704201 0.459361 0.051 Uiso 1 1 calc R . . . .
Cl3 Cl -0.0759(12) 0.6789(19) 0.3660(18) 0.267(12) Uani 0.5 1 d D U P . .
Cl4 Cl 0.0481(10) 0.5900(12) 0.4504(14) 0.203(8) Uani 0.5 1 d D U P . .
C52 C -0.031(3) 0.643(4) 0.461(2) 0.231(17) Uani 0.5 1 d D U P . .
H52A H -0.013863 0.690262 0.497383 0.277 Uiso 0.5 1 calc R . P . .
H52B H -0.065039 0.605074 0.475890 0.277 Uiso 0.5 1 calc R . P . .
Cl5 Cl 0.0977(13) 0.8973(17) 0.4766(11) 0.233(10) Uani 0.5 1 d D U P . .
Cl6 Cl 0.0423(9) 0.7990(12) 0.5630(11) 0.171(6) Uani 0.5 1 d D U P . .
C53 C 0.026(2) 0.8968(18) 0.517(2) 0.148(12) Uani 0.5 1 d D U P . .
H53A H -0.026663 0.900628 0.478022 0.178 Uiso 0.5 1 calc R . P . .
H53B H 0.033898 0.943242 0.554570 0.178 Uiso 0.5 1 calc R . P . .
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'
F F 0.0727 0.0534 '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'
O O 0.0492 0.0322 '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 N3 102.76(18) . . ?
Cl2 Fe1 Cl1 108.52(12) . . ?
Cl2 Fe1 N3 94.71(18) . . ?
N1 Fe1 Cl1 96.8(2) . . ?
N1 Fe1 Cl2 105.0(2) . . ?
N1 Fe1 N3 146.1(2) . . ?
N2 Fe1 Cl1 118.4(2) . . ?
N2 Fe1 Cl2 133.0(2) . . ?
N2 Fe1 N1 74.1(2) . . ?
N2 Fe1 N3 72.3(2) . . ?
C38 O1 C22 114.6(6) . . ?
C10 N1 Fe1 124.8(5) . . ?
C2 N1 Fe1 115.3(6) . . ?
C2 N1 C10 119.9(7) . . ?
C3 N2 Fe1 118.4(5) . . ?
C7 N2 Fe1 121.3(5) . . ?
C7 N2 C3 120.3(7) . . ?
C8 N3 Fe1 114.7(5) . . ?
C8 N3 C19 120.6(6) . . ?
C19 N3 Fe1 124.7(4) . . ?
C15 C10 N1 118.7(9) . . ?
C11 C10 N1 118.3(10) . . ?
C11 C10 C15 123.0(9) . . ?
C10 C15 C17 120.6(9) . . ?
C14 C15 C10 116.5(10) . . ?
C14 C15 C17 122.9(11) . . ?
C15 C14 H14 117.9 . . ?
C13 C14 C15 124.3(12) . . ?
C13 C14 H14 117.9 . . ?
C14 C13 C12 118.6(9) . . ?
C14 C13 C18 122.9(13) . . ?
C12 C13 C18 118.4(12) . . ?
C13 C12 H12 119.2 . . ?
C13 C12 C11 121.5(11) . . ?
C11 C12 H12 119.2 . . ?
C10 C11 C12 116.1(12) . . ?
C10 C11 C16 123.5(10) . . ?
C12 C11 C16 120.3(11) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C2 C3 117.2(7) . . ?
N1 C2 C1 124.9(8) . . ?
C3 C2 C1 117.9(8) . . ?
N2 C3 C2 115.1(7) . . ?
N2 C3 C4 120.2(8) . . ?
C4 C3 C2 124.7(8) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.3(8) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.5(9) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.8(8) . . ?
C7 C6 H6 120.1 . . ?
N2 C7 C6 120.9(7) . . ?
N2 C7 C8 114.9(7) . . ?
C6 C7 C8 124.2(7) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C8 C7 116.4(7) . . ?
N3 C8 C9 126.2(7) . . ?
C7 C8 C9 117.3(7) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C20 C19 N3 118.4(7) . . ?
C20 C19 C24 122.7(7) . . ?
C24 C19 N3 118.8(7) . . ?
C19 C20 C21 117.3(7) . . ?
C19 C20 C25 122.3(7) . . ?
C21 C20 C25 120.4(7) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.7(7) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 O1 118.2(7) . . ?
C23 C22 O1 118.8(7) . . ?
C23 C22 C21 123.0(7) . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(8) . . ?
C24 C23 H23 120.1 . . ?
C19 C24 C39 121.4(7) . . ?
C23 C24 C19 117.4(7) . . ?
C23 C24 C39 121.0(7) . . ?
C20 C25 H25 105.9 . . ?
C20 C25 C32 110.5(7) . . ?
C26 C25 C20 114.1(7) . . ?
C26 C25 H25 105.9 . . ?
C26 C25 C32 113.7(7) . . ?
C32 C25 H25 105.9 . . ?
C27 C26 C25 120.1(7) . . ?
C27 C26 C31 117.7(8) . . ?
C31 C26 C25 122.2(8) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 C26 122.3(9) . . ?
C28 C27 H27 118.8 . . ?
C27 C28 H28 121.0 . . ?
C27 C28 C29 117.9(10) . . ?
C29 C28 H28 121.0 . . ?
F6 C29 C28 119.2(10) . . ?
F6 C29 C30 118.5(10) . . ?
C30 C29 C28 122.3(9) . . ?
C29 C30 H30 120.8 . . ?
C29 C30 C31 118.4(9) . . ?
C31 C30 H30 120.8 . . ?
C26 C31 C30 121.2(9) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C33 C32 C25 120.1(7) . . ?
C33 C32 C37 117.6(8) . . ?
C37 C32 C25 122.2(8) . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 121.9(9) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 H34 120.6 . . ?
C35 C34 C33 118.9(10) . . ?
C35 C34 H34 120.6 . . ?
F7 C35 C34 118.7(11) . . ?
C36 C35 F7 119.1(9) . . ?
C36 C35 C34 122.2(10) . . ?
C35 C36 H36 120.4 . . ?
C35 C36 C37 119.1(9) . . ?
C37 C36 H36 120.4 . . ?
C32 C37 H37 119.9 . . ?
C36 C37 C32 120.1(9) . . ?
C36 C37 H37 119.9 . . ?
F3 C38 F4 108.4(7) . . ?
F3 C38 F5 105.9(7) . . ?
F3 C38 O1 113.4(7) . . ?
F4 C38 F5 107.6(7) . . ?
F4 C38 O1 107.9(6) . . ?
F5 C38 O1 113.4(7) . . ?
C24 C39 H39 107.8 . . ?
C24 C39 C40 110.5(7) . . ?
C40 C39 H39 107.8 . . ?
C46 C39 C24 110.5(6) . . ?
C46 C39 H39 107.8 . . ?
C46 C39 C40 112.3(7) . . ?
C41 C40 C39 118.3(8) . . ?
C45 C40 C39 122.9(8) . . ?
C45 C40 C41 118.8(9) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.2(9) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 H42 120.9 . . ?
C41 C42 C43 118.2(10) . . ?
C43 C42 H42 120.9 . . ?
F2 C43 C42 119.0(11) . . ?
C44 C43 F2 118.3(11) . . ?
C44 C43 C42 122.7(10) . . ?
C43 C44 H44 120.7 . . ?
C43 C44 C45 118.6(10) . . ?
C45 C44 H44 120.7 . . ?
C40 C45 C44 120.5(10) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C39 121.2(8) . . ?
C51 C46 C39 121.1(7) . . ?
C51 C46 C47 117.6(8) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.7(9) . . ?
C48 C47 H47 119.1 . . ?
C47 C48 H48 120.8 . . ?
C49 C48 C47 118.5(9) . . ?
C49 C48 H48 120.8 . . ?
F1 C49 C48 119.3(10) . . ?
F1 C49 C50 118.1(10) . . ?
C48 C49 C50 122.5(9) . . ?
C49 C50 H50 121.4 . . ?
C51 C50 C49 117.1(10) . . ?
C51 C50 H50 121.4 . . ?
C46 C51 H51 118.8 . . ?
C50 C51 C46 122.4(9) . . ?
C50 C51 H51 118.8 . . ?
Cl3 C52 H52A 112.0 . . ?
Cl3 C52 H52B 112.0 . . ?
Cl4 C52 Cl3 98.8(17) . . ?
Cl4 C52 H52A 112.0 . . ?
Cl4 C52 H52B 112.0 . . ?
H52A C52 H52B 109.7 . . ?
Cl5 C53 Cl6 101.3(17) . . ?
Cl5 C53 H53A 111.5 . . ?
Cl5 C53 H53B 111.5 . . ?
Cl6 C53 H53A 111.5 . . ?
Cl6 C53 H53B 111.5 . . ?
H53A C53 H53B 109.3 . . ?
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 Cl1 2.289(3) . ?
Fe1 Cl2 2.279(3) . ?
Fe1 N1 2.260(7) . ?
Fe1 N2 2.114(7) . ?
Fe1 N3 2.323(6) . ?
F1 C49 1.344(11) . ?
F2 C43 1.357(12) . ?
F3 C38 1.318(10) . ?
F4 C38 1.331(9) . ?
F5 C38 1.333(10) . ?
F6 C29 1.361(11) . ?
F7 C35 1.366(12) . ?
O1 C22 1.436(9) . ?
O1 C38 1.337(10) . ?
N1 C10 1.431(10) . ?
N1 C2 1.282(12) . ?
N2 C3 1.362(10) . ?
N2 C7 1.337(10) . ?
N3 C8 1.296(10) . ?
N3 C19 1.445(9) . ?
C10 C15 1.402(15) . ?
C10 C11 1.377(15) . ?
C15 C14 1.391(13) . ?
C15 C17 1.495(16) . ?
C14 H14 0.9500 . ?
C14 C13 1.338(18) . ?
C13 C12 1.374(18) . ?
C13 C18 1.519(14) . ?
C12 H12 0.9500 . ?
C12 C11 1.448(15) . ?
C11 C16 1.474(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C2 C3 1.474(12) . ?
C2 C1 1.516(12) . ?
C3 C4 1.377(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(13) . ?
C6 H6 0.9500 . ?
C6 C7 1.381(12) . ?
C7 C8 1.484(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C8 C9 1.506(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C19 C20 1.394(11) . ?
C19 C24 1.406(11) . ?
C20 C21 1.405(11) . ?
C20 C25 1.521(12) . ?
C21 H21 0.9500 . ?
C21 C22 1.366(12) . ?
C22 C23 1.359(12) . ?
C23 H23 0.9500 . ?
C23 C24 1.399(11) . ?
C24 C39 1.540(10) . ?
C25 H25 1.0000 . ?
C25 C26 1.508(11) . ?
C25 C32 1.524(12) . ?
C26 C27 1.391(13) . ?
C26 C31 1.392(12) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(16) . ?
C29 C30 1.366(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.411(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(13) . ?
C32 C37 1.407(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.372(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.370(16) . ?
C35 C36 1.352(17) . ?
C36 H36 0.9500 . ?
C36 C37 1.402(14) . ?
C37 H37 0.9500 . ?
C39 H39 1.0000 . ?
C39 C40 1.545(12) . ?
C39 C46 1.511(12) . ?
C40 C41 1.401(13) . ?
C40 C45 1.374(13) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(14) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(16) . ?
C43 C44 1.345(17) . ?
C44 H44 0.9500 . ?
C44 C45 1.416(14) . ?
C45 H45 0.9500 . ?
C46 C47 1.397(12) . ?
C46 C51 1.387(13) . ?
C47 H47 0.9500 . ?
C47 C48 1.382(14) . ?
C48 H48 0.9500 . ?
C48 C49 1.370(16) . ?
C49 C50 1.398(16) . ?
C50 H50 0.9500 . ?
C50 C51 1.386(14) . ?
C51 H51 0.9500 . ?
Cl3 C52 1.757(10) . ?
Cl4 C52 1.756(10) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
Cl5 C53 1.749(10) . ?
Cl6 C53 1.749(10) . ?
C53 H53A 0.9900 . ?
C53 H53B 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 C10 C15 95.9(9) . . . . ?
Fe1 N1 C10 C11 -84.9(10) . . . . ?
Fe1 N1 C2 C3 -0.6(13) . . . . ?
Fe1 N1 C2 C1 178.5(10) . . . . ?
Fe1 N2 C3 C2 -2.3(12) . . . . ?
Fe1 N2 C3 C4 176.0(9) . . . . ?
Fe1 N2 C7 C6 -174.3(7) . . . . ?
Fe1 N2 C7 C8 5.4(11) . . . . ?
Fe1 N3 C8 C7 -4.6(10) . . . . ?
Fe1 N3 C8 C9 175.9(7) . . . . ?
Fe1 N3 C19 C20 -85.4(7) . . . . ?
Fe1 N3 C19 C24 91.4(7) . . . . ?
F1 C49 C50 C51 -179.2(10) . . . . ?
F2 C43 C44 C45 179.7(9) . . . . ?
F6 C29 C30 C31 -178.2(9) . . . . ?
F7 C35 C36 C37 178.8(10) . . . . ?
O1 C22 C23 C24 179.0(7) . . . . ?
N1 C10 C15 C14 -179.6(8) . . . . ?
N1 C10 C15 C17 2.4(13) . . . . ?
N1 C10 C11 C12 179.8(8) . . . . ?
N1 C10 C11 C16 -2.4(15) . . . . ?
N1 C2 C3 N2 1.9(15) . . . . ?
N1 C2 C3 C4 -176.3(11) . . . . ?
N2 C3 C4 C5 -0.7(18) . . . . ?
N2 C7 C8 N3 0.0(12) . . . . ?
N2 C7 C8 C9 179.5(8) . . . . ?
N3 C19 C20 C21 175.1(6) . . . . ?
N3 C19 C20 C25 -4.5(10) . . . . ?
N3 C19 C24 C23 -173.7(6) . . . . ?
N3 C19 C24 C39 2.3(10) . . . . ?
C10 N1 C2 C3 178.2(9) . . . . ?
C10 N1 C2 C1 -2.8(17) . . . . ?
C10 C15 C14 C13 -0.2(15) . . . . ?
C15 C10 C11 C12 -1.0(14) . . . . ?
C15 C10 C11 C16 176.8(11) . . . . ?
C15 C14 C13 C12 -1.0(16) . . . . ?
C15 C14 C13 C18 -176.7(10) . . . . ?
C14 C13 C12 C11 1.2(16) . . . . ?
C13 C12 C11 C10 -0.2(15) . . . . ?
C13 C12 C11 C16 -178.1(11) . . . . ?
C11 C10 C15 C14 1.2(14) . . . . ?
C11 C10 C15 C17 -176.8(10) . . . . ?
C17 C15 C14 C13 177.8(10) . . . . ?
C18 C13 C12 C11 177.1(10) . . . . ?
C2 N1 C10 C15 -82.7(12) . . . . ?
C2 N1 C10 C11 96.5(11) . . . . ?
C2 C3 C4 C5 177.4(11) . . . . ?
C3 N2 C7 C6 2.8(14) . . . . ?
C3 N2 C7 C8 -177.4(8) . . . . ?
C3 C4 C5 C6 1.1(19) . . . . ?
C4 C5 C6 C7 0.4(18) . . . . ?
C5 C6 C7 N2 -2.4(16) . . . . ?
C5 C6 C7 C8 177.9(10) . . . . ?
C6 C7 C8 N3 179.8(9) . . . . ?
C6 C7 C8 C9 -0.7(13) . . . . ?
C7 N2 C3 C2 -179.5(9) . . . . ?
C7 N2 C3 C4 -1.3(15) . . . . ?
C1 C2 C3 N2 -177.3(11) . . . . ?
C1 C2 C3 C4 4.6(18) . . . . ?
C8 N3 C19 C20 94.9(9) . . . . ?
C8 N3 C19 C24 -88.3(9) . . . . ?
C19 N3 C8 C7 175.0(7) . . . . ?
C19 N3 C8 C9 -4.4(13) . . . . ?
C19 C20 C21 C22 -0.8(11) . . . . ?
C19 C20 C25 C26 -72.5(9) . . . . ?
C19 C20 C25 C32 158.0(7) . . . . ?
C19 C24 C39 C40 -156.1(7) . . . . ?
C19 C24 C39 C46 78.9(9) . . . . ?
C20 C19 C24 C23 2.9(11) . . . . ?
C20 C19 C24 C39 178.9(7) . . . . ?
C20 C21 C22 O1 -177.6(7) . . . . ?
C20 C21 C22 C23 1.8(12) . . . . ?
C20 C25 C26 C27 130.4(9) . . . . ?
C20 C25 C26 C31 -51.6(11) . . . . ?
C20 C25 C32 C33 -78.0(10) . . . . ?
C20 C25 C32 C37 98.4(10) . . . . ?
C21 C20 C25 C26 107.9(9) . . . . ?
C21 C20 C25 C32 -21.6(10) . . . . ?
C21 C22 C23 C24 -0.4(12) . . . . ?
C22 O1 C38 F3 59.0(9) . . . . ?
C22 O1 C38 F4 179.1(7) . . . . ?
C22 O1 C38 F5 -61.8(9) . . . . ?
C22 C23 C24 C19 -1.9(11) . . . . ?
C22 C23 C24 C39 -177.9(7) . . . . ?
C23 C24 C39 C40 19.7(10) . . . . ?
C23 C24 C39 C46 -105.2(9) . . . . ?
C24 C19 C20 C21 -1.5(11) . . . . ?
C24 C19 C20 C25 178.9(7) . . . . ?
C24 C39 C40 C41 68.9(9) . . . . ?
C24 C39 C40 C45 -111.2(9) . . . . ?
C24 C39 C46 C47 47.4(11) . . . . ?
C24 C39 C46 C51 -135.6(9) . . . . ?
C25 C20 C21 C22 178.8(7) . . . . ?
C25 C26 C27 C28 -178.7(9) . . . . ?
C25 C26 C31 C30 -179.8(9) . . . . ?
C25 C32 C33 C34 174.5(10) . . . . ?
C25 C32 C37 C36 -173.0(9) . . . . ?
C26 C25 C32 C33 152.2(8) . . . . ?
C26 C25 C32 C37 -31.4(12) . . . . ?
C26 C27 C28 C29 -2.3(16) . . . . ?
C27 C26 C31 C30 -1.8(14) . . . . ?
C27 C28 C29 F6 179.5(9) . . . . ?
C27 C28 C29 C30 -0.1(17) . . . . ?
C28 C29 C30 C31 1.4(16) . . . . ?
C29 C30 C31 C26 -0.4(15) . . . . ?
C31 C26 C27 C28 3.2(14) . . . . ?
C32 C25 C26 C27 -101.7(9) . . . . ?
C32 C25 C26 C31 76.3(11) . . . . ?
C32 C33 C34 C35 -1.1(18) . . . . ?
C33 C32 C37 C36 3.5(15) . . . . ?
C33 C34 C35 F7 -177.3(10) . . . . ?
C33 C34 C35 C36 3.0(19) . . . . ?
C34 C35 C36 C37 -1.5(18) . . . . ?
C35 C36 C37 C32 -1.8(17) . . . . ?
C37 C32 C33 C34 -2.0(16) . . . . ?
C38 O1 C22 C21 92.5(9) . . . . ?
C38 O1 C22 C23 -86.9(9) . . . . ?
C39 C40 C41 C42 -178.4(9) . . . . ?
C39 C40 C45 C44 178.0(8) . . . . ?
C39 C46 C47 C48 178.2(9) . . . . ?
C39 C46 C51 C50 179.2(9) . . . . ?
C40 C39 C46 C47 -76.5(10) . . . . ?
C40 C39 C46 C51 100.5(10) . . . . ?
C40 C41 C42 C43 0.1(16) . . . . ?
C41 C40 C45 C44 -2.1(13) . . . . ?
C41 C42 C43 F2 180.0(10) . . . . ?
C41 C42 C43 C44 -1.8(17) . . . . ?
C42 C43 C44 C45 1.5(16) . . . . ?
C43 C44 C45 C40 0.5(15) . . . . ?
C45 C40 C41 C42 1.8(14) . . . . ?
C46 C39 C40 C41 -167.2(8) . . . . ?
C46 C39 C40 C45 12.6(11) . . . . ?
C46 C47 C48 C49 0.4(16) . . . . ?
C47 C46 C51 C50 -3.7(15) . . . . ?
C47 C48 C49 F1 176.7(10) . . . . ?
C47 C48 C49 C50 0.8(18) . . . . ?
C48 C49 C50 C51 -3.3(18) . . . . ?
C49 C50 C51 C46 4.8(17) . . . . ?
C51 C46 C47 C48 1.0(15) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.688(6)
2 0.312(6)
