#------------------------------------------------------------------------------
#$Date: 2020-07-06 06:03:13 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253888 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/42/7704293.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_7704293
loop_
_publ_author_name
'Zhang, Qiuyue'
'Zhang, Randi'
'Han, Mingyang'
'Yang, Wenhong'
'Liang, Tongling'
'Sun, Wen-Hua'
_publ_section_title
;
 4,4'-Difluorobenzhydryl-modified bis(imino)-pyridyliron(ii) chlorides as
 thermally stable precatalysts for strictly linear polyethylenes with
 narrow dispersities.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7384
_journal_page_last               7396
_journal_paper_doi               10.1039/d0dt01344g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C53 H47 Cl2 F4 Fe N3'
_chemical_formula_sum            'C53 H47 Cl2 F4 Fe N3'
_chemical_formula_weight         928.68
_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     iterative
_audit_creation_date             2020-03-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-03-31 deposited with the CCDC.	2020-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                105.5070(10)
_cell_angle_beta                 94.7070(10)
_cell_angle_gamma                105.747(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0392(2)
_cell_length_b                   11.7966(2)
_cell_length_c                   21.7852(3)
_cell_measurement_reflns_used    7514
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4840
_cell_measurement_theta_min      1.8417
_cell_volume                     2359.28(8)
_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      173.1500
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  Saturn724+
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            30950
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.499
_diffrn_reflns_theta_min         1.841
_exptl_absorpt_coefficient_mu    0.487
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_description       rod
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         13946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0522
_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)+(0.0527P)²+0.8998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10260
_reflns_number_total             13946
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01344g2.cif
_cod_data_source_block           mx7486
_cod_depositor_comments
'Adding full bibliography for 7704293--7704294.cif.'
_cod_original_cell_volume        2359.28(7)
_cod_database_code               7704293
_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. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C16(H16), C29(H29)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C4(H4), C5(H5), C6(H6), C28(H28), C37(H37), C22(H22),
 C31(H31), C49(H49), C27(H27), C35(H35), C50(H50), C38(H38), C32(H32), C41(H41),
  C24(H24), C21(H21), C18(H18), C48(H48), C19(H19), C25(H25), C40(H40), C34(H34)
2.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C1(H1A,H1B,H1C), C53(H53A,H53B,H53C), C52(H52A,H52B,H52C),
 C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C44(H44A,H44B,H44C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.74277(3) 0.46050(3) 0.35108(2) 0.02920(8) Uani 1 1 d . . . . .
Cl1 Cl 0.77367(6) 0.33639(5) 0.41536(2) 0.03984(12) Uani 1 1 d . . . . .
Cl2 Cl 0.51756(5) 0.44763(6) 0.31929(3) 0.04676(14) Uani 1 1 d . . . . .
N2 N 0.95743(15) 0.51903(14) 0.35182(7) 0.0283(3) Uani 1 1 d . . . . .
N1 N 0.78206(15) 0.35191(14) 0.25830(7) 0.0274(3) Uani 1 1 d . . . . .
N3 N 0.82169(16) 0.64374(15) 0.42090(7) 0.0302(3) Uani 1 1 d . . . . .
F1 F 0.38924(17) 0.73561(15) 0.08445(10) 0.0835(6) Uani 1 1 d . . . . .
F2 F 1.17864(17) 0.46313(18) 0.03626(9) 0.0774(5) Uani 1 1 d . . . . .
F4 F 1.03617(18) -0.13363(17) 0.19774(11) 0.0848(6) Uani 1 1 d . . . . .
F3 F 0.16593(18) -0.1470(2) 0.35167(10) 0.0891(6) Uani 1 1 d . . . . .
C15 C 0.58631(19) 0.16115(17) 0.20824(9) 0.0296(4) Uani 1 1 d . . . . .
C13 C 0.42090(19) 0.14766(18) 0.11619(9) 0.0315(4) Uani 1 1 d . . . . .
C10 C 0.66709(18) 0.27695(17) 0.20702(8) 0.0280(4) Uani 1 1 d . . . . .
C8 C 0.9557(2) 0.68681(18) 0.43933(9) 0.0304(4) Uani 1 1 d . . . . .
C7 C 1.03708(19) 0.61342(17) 0.40206(9) 0.0289(4) Uani 1 1 d . . . . .
C2 C 0.91073(19) 0.35569(17) 0.25469(9) 0.0280(4) Uani 1 1 d . . . . .
C14 C 0.4650(2) 0.09814(18) 0.16237(9) 0.0319(4) Uani 1 1 d . . . . .
H14 H 0.411885 0.020368 0.162700 0.038 Uiso 1 1 calc R . . . .
C12 C 0.5035(2) 0.26384(18) 0.11685(9) 0.0329(4) Uani 1 1 d . . . . .
H12 H 0.476373 0.298353 0.086090 0.039 Uiso 1 1 calc R . . . .
C4 C 1.16007(19) 0.47213(19) 0.31733(10) 0.0329(4) Uani 1 1 d . . . . .
H4 H 1.200370 0.424702 0.287742 0.040 Uiso 1 1 calc R . . . .
C3 C 1.01518(19) 0.44970(17) 0.30940(9) 0.0285(4) Uani 1 1 d . . . . .
C46 C 0.7295(2) 0.71246(18) 0.44637(10) 0.0342(4) Uani 1 1 d . . . . .
C23 C 0.8364(2) 0.45632(19) 0.12852(10) 0.0354(4) Uani 1 1 d . . . . .
C11 C 0.62488(19) 0.33027(18) 0.16173(9) 0.0302(4) Uani 1 1 d . . . . .
C16 C 0.7115(2) 0.45912(18) 0.16296(9) 0.0328(4) Uani 1 1 d . . . . .
H16 H 0.750123 0.504913 0.208426 0.039 Uiso 1 1 calc R . . . .
C5 C 1.2430(2) 0.56720(19) 0.37058(10) 0.0366(4) Uani 1 1 d . . . . .
H5 H 1.339755 0.582442 0.377513 0.044 Uiso 1 1 calc R . . . .
C6 C 1.1821(2) 0.63893(19) 0.41314(10) 0.0339(4) Uani 1 1 d . . . . .
H6 H 1.236967 0.703166 0.448586 0.041 Uiso 1 1 calc R . . . .
C29 C 0.6309(2) 0.10816(18) 0.26038(9) 0.0330(4) Uani 1 1 d . . . . .
H29 H 0.679720 0.179651 0.297885 0.040 Uiso 1 1 calc R . . . .
C17 C 0.6234(2) 0.53110(18) 0.13903(10) 0.0363(4) Uani 1 1 d . . . . .
C30 C 0.5055(2) 0.0338(2) 0.28293(9) 0.0371(4) Uani 1 1 d . . . . .
C28 C 0.8320(2) 0.3608(2) 0.07482(10) 0.0423(5) Uani 1 1 d . . . . .
H28 H 0.750617 0.294099 0.059360 0.051 Uiso 1 1 calc R . . . .
C42 C 0.2838(2) 0.0805(2) 0.06770(10) 0.0387(5) Uani 1 1 d . . . . .
C9 C 1.0316(2) 0.8046(2) 0.49144(10) 0.0406(5) Uani 1 1 d . . . . .
H9A H 0.964797 0.842288 0.510004 0.061 Uiso 1 1 calc GR . . . .
H9B H 1.093424 0.859837 0.473419 0.061 Uiso 1 1 calc GR . . . .
H9C H 1.085281 0.787126 0.524323 0.061 Uiso 1 1 calc GR . . . .
C51 C 0.6615(2) 0.6882(2) 0.49675(10) 0.0407(5) Uani 1 1 d . . . . .
C36 C 0.7380(2) 0.04178(19) 0.24157(10) 0.0355(4) Uani 1 1 d . . . . .
C1 C 0.9608(2) 0.27810(19) 0.20089(9) 0.0348(4) Uani 1 1 d . . . . .
H1A H 1.008103 0.229144 0.217486 0.052 Uiso 1 1 calc GR . . . .
H1B H 1.024519 0.330641 0.182198 0.052 Uiso 1 1 calc GR . . . .
H1C H 0.882007 0.224703 0.168473 0.052 Uiso 1 1 calc GR . . . .
C37 C 0.7260(2) -0.0387(2) 0.18081(12) 0.0467(5) Uani 1 1 d . . . . .
H37 H 0.649361 -0.053346 0.149532 0.056 Uiso 1 1 calc R . . . .
C39 C 0.9376(3) -0.0751(3) 0.21260(17) 0.0595(7) Uani 1 1 d . . . . .
C22 C 0.6387(3) 0.5643(2) 0.08333(12) 0.0475(5) Uani 1 1 d . . . . .
H22 H 0.702971 0.541023 0.058195 0.057 Uiso 1 1 calc R . . . .
C31 C 0.4238(2) 0.0962(2) 0.31707(12) 0.0512(6) Uani 1 1 d . . . . .
H31 H 0.445580 0.181094 0.324459 0.061 Uiso 1 1 calc R . . . .
C49 C 0.5383(2) 0.8334(2) 0.48616(14) 0.0560(7) Uani 1 1 d . . . . .
H49 H 0.474404 0.874877 0.499947 0.067 Uiso 1 1 calc R . . . .
C20 C 0.4661(3) 0.6664(2) 0.10196(15) 0.0568(7) Uani 1 1 d . . . . .
C27 C 0.9478(3) 0.3624(2) 0.04322(12) 0.0501(6) Uani 1 1 d . . . . .
H27 H 0.945036 0.297476 0.007291 0.060 Uiso 1 1 calc R . . . .
C35 C 0.4728(3) -0.0912(2) 0.27369(14) 0.0577(7) Uani 1 1 d . . . . .
H35 H 0.527556 -0.135281 0.251870 0.069 Uiso 1 1 calc R . . . .
C26 C 1.0651(3) 0.4623(3) 0.06670(14) 0.0552(7) Uani 1 1 d . . . . .
C50 C 0.5633(2) 0.7497(2) 0.51504(13) 0.0530(6) Uani 1 1 d . . . . .
H50 H 0.513817 0.733386 0.547569 0.064 Uiso 1 1 calc R . . . .
C38 C 0.8264(3) -0.0983(2) 0.16554(15) 0.0571(7) Uani 1 1 d . . . . .
H38 H 0.818169 -0.152323 0.124558 0.069 Uiso 1 1 calc R . . . .
C47 C 0.7025(2) 0.7944(2) 0.41526(12) 0.0477(5) Uani 1 1 d . . . . .
C32 C 0.3104(3) 0.0361(3) 0.34061(12) 0.0594(7) Uani 1 1 d . . . . .
H32 H 0.256585 0.079535 0.363734 0.071 Uiso 1 1 calc R . . . .
C41 C 0.8537(2) 0.0626(2) 0.28738(12) 0.0510(6) Uani 1 1 d . . . . .
H41 H 0.863472 0.116438 0.328556 0.061 Uiso 1 1 calc R . . . .
C24 C 0.9578(2) 0.5567(2) 0.14987(13) 0.0482(5) Uani 1 1 d . . . . .
H24 H 0.961883 0.622155 0.185819 0.058 Uiso 1 1 calc R . . . .
C21 C 0.5580(3) 0.6329(2) 0.06444(14) 0.0586(7) Uani 1 1 d . . . . .
H21 H 0.567411 0.654956 0.026745 0.070 Uiso 1 1 calc R . . . .
C33 C 0.2795(3) -0.0875(3) 0.32921(13) 0.0598(7) Uani 1 1 d . . . . .
C18 C 0.5264(3) 0.5659(2) 0.17513(13) 0.0526(6) Uani 1 1 d . . . . .
H18 H 0.514660 0.543412 0.212600 0.063 Uiso 1 1 calc R . . . .
C48 C 0.6071(3) 0.8558(2) 0.43711(14) 0.0582(7) Uani 1 1 d . . . . .
H48 H 0.589985 0.913219 0.417948 0.070 Uiso 1 1 calc R . . . .
C19 C 0.4463(3) 0.6334(3) 0.15667(15) 0.0627(7) Uani 1 1 d . . . . .
H19 H 0.380568 0.655902 0.181009 0.075 Uiso 1 1 calc R . . . .
C53 C 0.6938(3) 0.6003(3) 0.53028(13) 0.0639(7) Uani 1 1 d . . . . .
H53A H 0.671313 0.519572 0.499701 0.096 Uiso 1 1 calc GR . . . .
H53B H 0.638846 0.596616 0.564159 0.096 Uiso 1 1 calc GR . . . .
H53C H 0.791711 0.628695 0.548373 0.096 Uiso 1 1 calc GR . . . .
C25 C 1.0732(3) 0.5609(3) 0.11833(15) 0.0604(7) Uani 1 1 d . . . . .
H25 H 1.153536 0.628952 0.132054 0.072 Uiso 1 1 calc R . . . .
C40 C 0.9544(3) 0.0046(3) 0.27275(16) 0.0654(8) Uani 1 1 d . . . . .
H40 H 1.032222 0.019746 0.303449 0.079 Uiso 1 1 calc R . . . .
C34 C 0.3568(3) -0.1526(3) 0.29710(17) 0.0745(9) Uani 1 1 d . . . . .
H34 H 0.333917 -0.237341 0.290448 0.089 Uiso 1 1 calc R . . . .
C52 C 0.7729(4) 0.8133(3) 0.35880(17) 0.0834(11) Uani 1 1 d . . . . .
H52A H 0.872016 0.851239 0.373215 0.125 Uiso 1 1 calc GR . . . .
H52B H 0.735256 0.865731 0.340377 0.125 Uiso 1 1 calc GR . . . .
H52C H 0.756193 0.734851 0.326805 0.125 Uiso 1 1 calc GR . . . .
C43 C 0.1981(4) 0.1658(4) 0.0681(2) 0.1261(19) Uani 1 1 d . . . . .
H43A H 0.166777 0.185651 0.108942 0.189 Uiso 1 1 calc GR . . . .
H43B H 0.118323 0.126610 0.034120 0.189 Uiso 1 1 calc GR . . . .
H43C H 0.254137 0.240226 0.061362 0.189 Uiso 1 1 calc GR . . . .
C45 C 0.1987(4) -0.0322(4) 0.0817(2) 0.143(2) Uani 1 1 d . . . . .
H45A H 0.247923 -0.092712 0.074879 0.215 Uiso 1 1 calc GR . . . .
H45B H 0.109806 -0.065682 0.053342 0.215 Uiso 1 1 calc GR . . . .
H45C H 0.183858 -0.010688 0.125702 0.215 Uiso 1 1 calc GR . . . .
C44 C 0.3175(4) 0.0404(5) 0.00062(16) 0.1231(18) Uani 1 1 d . . . . .
H44A H 0.377056 0.110471 -0.008649 0.185 Uiso 1 1 calc GR . . . .
H44B H 0.232114 0.006245 -0.030200 0.185 Uiso 1 1 calc GR . . . .
H44C H 0.364828 -0.020907 -0.002003 0.185 Uiso 1 1 calc GR . . . .
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'
F F 0.0171 0.0103 '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 115.42(2) . . ?
N2 Fe1 Cl1 90.26(4) . . ?
N2 Fe1 Cl2 154.17(5) . . ?
N2 Fe1 N1 72.99(6) . . ?
N2 Fe1 N3 73.89(6) . . ?
N1 Fe1 Cl1 99.71(4) . . ?
N1 Fe1 Cl2 98.49(4) . . ?
N3 Fe1 Cl1 101.34(4) . . ?
N3 Fe1 Cl2 102.02(4) . . ?
N3 Fe1 N1 140.51(6) . . ?
C7 N2 Fe1 118.03(12) . . ?
C7 N2 C3 121.24(16) . . ?
C3 N2 Fe1 119.64(12) . . ?
C10 N1 Fe1 120.44(11) . . ?
C2 N1 Fe1 116.39(12) . . ?
C2 N1 C10 123.09(16) . . ?
C8 N3 Fe1 116.35(13) . . ?
C8 N3 C46 121.60(17) . . ?
C46 N3 Fe1 122.04(12) . . ?
C10 C15 C29 119.34(16) . . ?
C14 C15 C10 118.81(16) . . ?
C14 C15 C29 121.83(17) . . ?
C14 C13 C12 117.32(17) . . ?
C14 C13 C42 122.04(17) . . ?
C12 C13 C42 120.59(16) . . ?
C15 C10 N1 120.50(15) . . ?
C15 C10 C11 120.49(16) . . ?
C11 C10 N1 118.27(16) . . ?
N3 C8 C7 114.87(17) . . ?
N3 C8 C9 125.54(18) . . ?
C7 C8 C9 119.51(17) . . ?
N2 C7 C8 113.23(16) . . ?
N2 C7 C6 120.69(17) . . ?
C6 C7 C8 125.99(17) . . ?
N1 C2 C3 114.62(16) . . ?
N1 C2 C1 126.14(17) . . ?
C3 C2 C1 119.22(16) . . ?
C13 C14 C15 122.22(17) . . ?
C11 C12 C13 122.51(17) . . ?
C5 C4 C3 118.39(18) . . ?
N2 C3 C2 113.19(15) . . ?
N2 C3 C4 120.68(17) . . ?
C4 C3 C2 126.08(17) . . ?
C51 C46 N3 120.15(18) . . ?
C47 C46 N3 117.54(18) . . ?
C47 C46 C51 122.1(2) . . ?
C28 C23 C16 122.55(18) . . ?
C28 C23 C24 118.5(2) . . ?
C24 C23 C16 118.8(2) . . ?
C10 C11 C16 119.65(16) . . ?
C12 C11 C10 118.62(17) . . ?
C12 C11 C16 121.73(16) . . ?
C23 C16 C11 112.03(16) . . ?
C23 C16 C17 112.21(16) . . ?
C11 C16 C17 113.11(16) . . ?
C6 C5 C4 120.15(17) . . ?
C5 C6 C7 118.79(18) . . ?
C15 C29 C30 112.30(15) . . ?
C36 C29 C15 112.02(16) . . ?
C36 C29 C30 114.49(17) . . ?
C22 C17 C16 122.6(2) . . ?
C22 C17 C18 118.7(2) . . ?
C18 C17 C16 118.77(19) . . ?
C31 C30 C29 118.2(2) . . ?
C35 C30 C29 123.7(2) . . ?
C35 C30 C31 118.0(2) . . ?
C23 C28 C27 121.2(2) . . ?
C43 C42 C13 110.0(2) . . ?
C43 C42 C45 109.3(3) . . ?
C43 C42 C44 107.9(3) . . ?
C45 C42 C13 112.45(19) . . ?
C45 C42 C44 107.7(3) . . ?
C44 C42 C13 109.4(2) . . ?
C46 C51 C50 117.2(2) . . ?
C46 C51 C53 121.1(2) . . ?
C50 C51 C53 121.7(2) . . ?
C37 C36 C29 123.00(18) . . ?
C37 C36 C41 118.3(2) . . ?
C41 C36 C29 118.7(2) . . ?
C36 C37 C38 121.2(2) . . ?
F4 C39 C38 118.1(3) . . ?
C40 C39 F4 119.2(3) . . ?
C40 C39 C38 122.7(2) . . ?
C17 C22 C21 120.3(3) . . ?
C30 C31 C32 121.8(3) . . ?
C48 C49 C50 120.0(2) . . ?
C21 C20 F1 119.0(3) . . ?
C21 C20 C19 122.6(2) . . ?
C19 C20 F1 118.5(3) . . ?
C26 C27 C28 118.0(2) . . ?
C30 C35 C34 120.3(3) . . ?
F2 C26 C27 117.9(3) . . ?
C25 C26 F2 118.9(2) . . ?
C25 C26 C27 123.2(2) . . ?
C49 C50 C51 121.5(2) . . ?
C39 C38 C37 118.0(3) . . ?
C46 C47 C48 118.0(2) . . ?
C46 C47 C52 120.4(2) . . ?
C48 C47 C52 121.6(2) . . ?
C33 C32 C31 118.5(3) . . ?
C40 C41 C36 121.0(3) . . ?
C23 C24 C25 121.1(2) . . ?
C20 C21 C22 118.8(2) . . ?
C32 C33 F3 118.3(3) . . ?
C34 C33 F3 119.5(3) . . ?
C34 C33 C32 122.2(2) . . ?
C17 C18 C19 121.3(2) . . ?
C49 C48 C47 121.2(2) . . ?
C20 C19 C18 118.4(3) . . ?
C26 C25 C24 118.0(2) . . ?
C39 C40 C41 118.8(2) . . ?
C33 C34 C35 119.2(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 2.3394(6) . ?
Fe1 Cl2 2.2616(5) . ?
Fe1 N2 2.0740(15) . ?
Fe1 N1 2.2141(15) . ?
Fe1 N3 2.1745(17) . ?
N2 C7 1.341(2) . ?
N2 C3 1.342(2) . ?
N1 C10 1.438(2) . ?
N1 C2 1.290(2) . ?
N3 C8 1.289(2) . ?
N3 C46 1.440(2) . ?
F1 C20 1.367(3) . ?
F2 C26 1.364(3) . ?
F4 C39 1.366(3) . ?
F3 C33 1.368(3) . ?
C15 C10 1.395(3) . ?
C15 C14 1.395(3) . ?
C15 C29 1.526(2) . ?
C13 C14 1.390(3) . ?
C13 C12 1.392(3) . ?
C13 C42 1.536(3) . ?
C10 C11 1.399(2) . ?
C8 C7 1.481(3) . ?
C8 C9 1.497(3) . ?
C7 C6 1.390(3) . ?
C2 C3 1.485(3) . ?
C2 C1 1.496(3) . ?
C12 C11 1.390(3) . ?
C4 C3 1.393(2) . ?
C4 C5 1.391(3) . ?
C46 C51 1.392(3) . ?
C46 C47 1.389(3) . ?
C23 C16 1.516(3) . ?
C23 C28 1.378(3) . ?
C23 C24 1.391(3) . ?
C11 C16 1.525(3) . ?
C16 C17 1.531(3) . ?
C5 C6 1.380(3) . ?
C29 C30 1.526(3) . ?
C29 C36 1.515(3) . ?
C17 C22 1.379(3) . ?
C17 C18 1.381(3) . ?
C30 C31 1.380(3) . ?
C30 C35 1.374(3) . ?
C28 C27 1.397(3) . ?
C42 C43 1.490(4) . ?
C42 C45 1.494(4) . ?
C42 C44 1.507(4) . ?
C51 C50 1.398(3) . ?
C51 C53 1.504(3) . ?
C36 C37 1.381(3) . ?
C36 C41 1.389(3) . ?
C37 C38 1.392(3) . ?
C39 C38 1.367(4) . ?
C39 C40 1.359(4) . ?
C22 C21 1.400(3) . ?
C31 C32 1.384(3) . ?
C49 C50 1.369(4) . ?
C49 C48 1.365(4) . ?
C20 C21 1.351(4) . ?
C20 C19 1.362(4) . ?
C27 C26 1.364(4) . ?
C35 C34 1.406(3) . ?
C26 C25 1.364(4) . ?
C47 C48 1.391(3) . ?
C47 C52 1.505(4) . ?
C32 C33 1.353(4) . ?
C41 C40 1.379(4) . ?
C24 C25 1.391(3) . ?
C33 C34 1.344(4) . ?
C18 C19 1.381(3) . ?
