#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:00:36 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289517 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/45/7714594.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_7714594
loop_
_publ_author_name
'Yousuf, Nighat'
'Ma, Yanping'
'Mahmood, Qaiser'
'Zhang, Wenjuan'
'Wang, Yizhou'
'Saeed, Hassan'
'Sun, Wen-Hua'
_publ_section_title
;
 Enhancing isoprene polymerization with high activity and adjustable
 monomer enchainment using cyclooctyl-fused iminopyridine iron
 precatalysts.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              753
_journal_page_last               764
_journal_paper_doi               10.1039/d3dt03674j
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         '2(C51 H54 Fe N6), 3(Cl4 Fe), Cl, 1[], 1[]'
_chemical_formula_sum            'C102 H108 Cl13 Fe5 N12'
_chemical_formula_weight         2242.10
_space_group_crystal_system      trigonal
_space_group_IT_number           143
_space_group_name_Hall           'P 3'
_space_group_name_H-M_alt        'P 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-27
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2023-11-27 deposited with the CCDC.	2023-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   12.4440(5)
_cell_length_b                   12.4440(5)
_cell_length_c                   20.0425(11)
_cell_measurement_reflns_used    4234
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      75.3310
_cell_measurement_theta_min      2.2040
_cell_volume                     2687.8(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00  27.00   0.50    1.00    --  -46.17  49.00  34.00  158
  2  ω   -161.00-135.00   0.50    4.00    -- -104.50 -99.00 -27.00   52
  3  ω   -170.00 -85.00   0.50    4.00    -- -104.50 -65.00-167.00  170
  4  ω     42.00  69.00   0.50    4.00    --  108.85 -65.00-167.00   54
  5  ω    -14.00  27.00   0.50    1.00    --  -46.17  19.00 -90.00   82
  6  ω    -23.00  23.00   0.50    1.00    --  -46.17  19.00-180.00   92
  7  ω   -152.00 -90.00   0.50    4.00    -- -104.50 -45.00-120.00  124
  8  ω    -66.00 -31.00   0.50    4.00    -- -104.50  61.00  90.00   70
  9  ω   -173.00 -94.00   0.50    4.00    -- -104.50 -45.00 -60.00  158
 10  ω     47.00  72.00   0.50    4.00    --  108.85 -61.00-150.00   50
 11  ω     37.00  74.00   0.50    4.00    --  108.85 -61.00   0.00   74
 12  ω    104.00 177.00   0.50    4.00    --  108.85  45.00  90.00  146
;
_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      0.0673570000
_diffrn_orient_matrix_UB_12      -0.0559267000
_diffrn_orient_matrix_UB_13      -0.0390265000
_diffrn_orient_matrix_UB_21      -0.0534397000
_diffrn_orient_matrix_UB_22      -0.1111186000
_diffrn_orient_matrix_UB_23      0.0481348000
_diffrn_orient_matrix_UB_31      -0.1144203000
_diffrn_orient_matrix_UB_32      -0.0699796000
_diffrn_orient_matrix_UB_33      -0.0453652000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10315
_diffrn_reflns_point_group_measured_fraction_full 0.841
_diffrn_reflns_point_group_measured_fraction_max 0.777
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.354
_diffrn_reflns_theta_min         2.204
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.648
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       block
_exptl_crystal_F_000             1155
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.23(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5957
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0658P)²+1.5094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1450
_reflns_Friedel_coverage         0.644
_reflns_Friedel_fraction_full    0.684
_reflns_Friedel_fraction_max     0.608
_reflns_number_gt                4568
_reflns_number_total             5957
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03674j2.cif
_cod_data_source_block           tx13927_auto_sq
_cod_depositor_comments
'Adding full bibliography for 7714594--7714596.cif.'
_cod_original_cell_volume        2687.9(3)
_cod_database_code               7714594
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C18 \\sim N3 \\sim C19 \\sim C20 \\sim C21 \\sim C28: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 1.7A
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(Cl5A)=1-FVAR(1)
 Sof(Fe5A)=Sof(Cl6A)=0.33333*(1-FVAR(2))
 Sof(Fe5)=Sof(Cl6)=0.33333*FVAR(2)
 Sof(Cl5)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34)
;
_platon_squeeze_void_probe_radius 1.20
_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 2.206
_oxdiff_exptl_absorpt_empirical_full_min 0.647
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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 0.333333 -0.333333 0.78022(14) 0.0239(6) Uani 1 3 d S T P . .
N1 N 0.4356(9) -0.1744(9) 0.8279(5) 0.0275(19) Uani 1 1 d . . . . .
N2 N 0.4876(9) -0.2583(9) 0.7274(5) 0.030(2) Uani 1 1 d . . . . .
C1 C 0.5095(10) -0.3151(10) 0.6755(6) 0.034(2) Uani 1 1 d . . . . .
H1 H 0.448792 -0.397932 0.664637 0.040 Uiso 1 1 calc R U . . .
C2 C 0.6157(11) -0.2573(12) 0.6384(6) 0.035(3) Uani 1 1 d . . . . .
H2 H 0.630280 -0.300276 0.603574 0.043 Uiso 1 1 calc R U . . .
C3 C 0.7006(11) -0.1362(12) 0.6524(6) 0.035(3) Uani 1 1 d . . . . .
H3 H 0.773236 -0.095319 0.625681 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6854(10) -0.0721(11) 0.7026(6) 0.035(3) Uani 1 1 d . . . . .
C5 C 0.7823(12) 0.0646(12) 0.7112(7) 0.040(3) Uani 1 1 d . . . . .
H5A H 0.738789 0.111843 0.718966 0.048 Uiso 1 1 calc R U . . .
H5B H 0.829324 0.095160 0.668954 0.048 Uiso 1 1 calc R U . . .
C6 C 0.8757(11) 0.0928(12) 0.7689(7) 0.045(3) Uani 1 1 d . . . . .
H6A H 0.938913 0.072164 0.753631 0.054 Uiso 1 1 calc R U . . .
H6B H 0.918968 0.183045 0.777952 0.054 Uiso 1 1 calc R U . . .
C7 C 0.8210(13) 0.0244(14) 0.8345(7) 0.045(3) Uani 1 1 d . . . . .
H7A H 0.889614 0.041243 0.865466 0.054 Uiso 1 1 calc R U . . .
H7B H 0.774468 -0.065997 0.825694 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7325(13) 0.0626(15) 0.8689(9) 0.058(4) Uani 1 1 d . . . . .
H8A H 0.705316 0.018636 0.912115 0.069 Uiso 1 1 calc R U . . .
H8B H 0.780077 0.152626 0.878448 0.069 Uiso 1 1 calc R U . . .
C9 C 0.6168(11) 0.0352(11) 0.8283(7) 0.038(3) Uani 1 1 d . . . . .
H9A H 0.562950 0.053239 0.856984 0.045 Uiso 1 1 calc R U . . .
H9B H 0.643786 0.094012 0.790386 0.045 Uiso 1 1 calc R U . . .
C10 C 0.5391(10) -0.0940(10) 0.8009(6) 0.030(2) Uani 1 1 d . . . . .
C11 C 0.5741(10) -0.1403(9) 0.7423(6) 0.024(2) Uani 1 1 d . . . . .
C12 C 0.3948(11) -0.1410(11) 0.8887(7) 0.036(3) Uani 1 1 d . . . . .
C13 C 0.3093(11) -0.0986(11) 0.8820(6) 0.035(3) Uani 1 1 d . . . . .
H13 H 0.278649 -0.094143 0.839264 0.042 Uiso 1 1 calc R U . . .
C14 C 0.2706(13) -0.0634(13) 0.9389(8) 0.049(4) Uani 1 1 d . . . . .
H14 H 0.214911 -0.032377 0.935052 0.059 Uiso 1 1 calc R U . . .
C15 C 0.3118(15) -0.0731(14) 0.9993(8) 0.051(4) Uani 1 1 d . . . . .
H15 H 0.282956 -0.051326 1.038051 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3964(18) -0.1146(16) 1.0057(7) 0.057(4) Uani 1 1 d . . . . .
H16 H 0.425669 -0.119883 1.048664 0.069 Uiso 1 1 calc R U . . .
C17 C 0.4386(13) -0.1487(12) 0.9494(6) 0.041(3) Uani 1 1 d . . . . .
H17 H 0.496646 -0.176707 0.953561 0.049 Uiso 1 1 calc R U . . .
Fe2 Fe 0.666667 0.333333 0.38337(14) 0.0238(6) Uani 1 3 d S T P . .
N3 N 0.5109(8) 0.2591(8) 0.4369(5) 0.0250(18) Uani 1 1 d . U . . .
N4 N 0.5670(9) 0.1771(9) 0.3355(5) 0.0268(19) Uani 1 1 d . . . . .
C18 C 0.4892(10) 0.3157(10) 0.4865(5) 0.029(2) Uani 1 1 d . U . . .
H18 H 0.548562 0.399622 0.496208 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3829(11) 0.2564(12) 0.5247(6) 0.035(3) Uani 1 1 d . U . . .
H19 H 0.369943 0.299938 0.559830 0.042 Uiso 1 1 calc R U . . .
C20 C 0.2956(11) 0.1348(11) 0.5122(6) 0.036(3) Uani 1 1 d . U . . .
H20 H 0.222190 0.093721 0.538315 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3175(10) 0.0715(10) 0.4595(6) 0.028(2) Uani 1 1 d . U . . .
C22 C 0.2197(11) -0.0620(12) 0.4515(7) 0.038(3) Uani 1 1 d . . . . .
H22A H 0.174259 -0.091536 0.494187 0.046 Uiso 1 1 calc R U . . .
H22B H 0.261307 -0.110832 0.442902 0.046 Uiso 1 1 calc R U . . .
C23 C 0.1265(12) -0.0891(12) 0.3965(7) 0.044(3) Uani 1 1 d . . . . .
H23A H 0.078990 -0.179919 0.389127 0.053 Uiso 1 1 calc R U . . .
H23B H 0.067186 -0.063186 0.411710 0.053 Uiso 1 1 calc R U . . .
C24 C 0.1807(11) -0.0269(12) 0.3313(8) 0.046(3) Uani 1 1 d . . . . .
H24A H 0.111196 -0.045795 0.300561 0.056 Uiso 1 1 calc R U . . .
H24B H 0.225677 0.063812 0.338939 0.056 Uiso 1 1 calc R U . . .
C25 C 0.2661(13) -0.0588(13) 0.2969(7) 0.047(3) Uani 1 1 d . . . . .
H25A H 0.292604 -0.011135 0.254651 0.056 Uiso 1 1 calc R U . . .
H25B H 0.218721 -0.147800 0.284856 0.056 Uiso 1 1 calc R U . . .
C26 C 0.3847(12) -0.0353(12) 0.3352(7) 0.040(3) Uani 1 1 d . . . . .
H26A H 0.359743 -0.093605 0.373227 0.048 Uiso 1 1 calc R U . . .
H26B H 0.436635 -0.053417 0.305030 0.048 Uiso 1 1 calc R U . . .
C27 C 0.4609(11) 0.0943(10) 0.3609(6) 0.030(2) Uani 1 1 d . . . . .
C28 C 0.4238(10) 0.1355(10) 0.4212(6) 0.030(2) Uani 1 1 d . U . . .
C29 C 0.6089(10) 0.1419(11) 0.2775(6) 0.031(2) Uani 1 1 d . . . . .
C30 C 0.5607(12) 0.1475(13) 0.2143(7) 0.043(3) Uani 1 1 d . . . . .
H30 H 0.502002 0.174857 0.210761 0.052 Uiso 1 1 calc R U . . .
C31 C 0.5994(15) 0.1133(14) 0.1582(8) 0.051(4) Uani 1 1 d . . . . .
H31 H 0.567798 0.117697 0.115752 0.061 Uiso 1 1 calc R U . . .
C32 C 0.6830(16) 0.0730(15) 0.1627(9) 0.059(4) Uani 1 1 d . . . . .
H32 H 0.710049 0.050320 0.123637 0.071 Uiso 1 1 calc R U . . .
C33 C 0.7291(13) 0.0651(12) 0.2261(8) 0.048(3) Uani 1 1 d . . . . .
H33 H 0.786143 0.035731 0.229642 0.057 Uiso 1 1 calc R U . . .
C34 C 0.6912(10) 0.1001(11) 0.2827(7) 0.039(3) Uani 1 1 d . . . . .
H34 H 0.722271 0.095015 0.325126 0.047 Uiso 1 1 calc R U . . .
Fe3 Fe 0.333333 -0.333333 0.47910(19) 0.0346(7) Uani 1 3 d S T P . .
Cl1 Cl 0.4620(3) -0.1443(3) 0.5137(2) 0.0465(9) Uani 1 1 d . . . . .
Cl2 Cl 0.333333 -0.333333 0.3694(3) 0.0470(14) Uani 1 3 d S T P . .
Fe4 Fe 0.666667 0.333333 0.68452(19) 0.0350(8) Uani 1 3 d S T P . .
Cl3 Cl 0.5378(3) 0.1448(3) 0.6500(2) 0.0491(9) Uani 1 1 d . . . . .
Cl4 Cl 0.666667 0.333333 0.7943(3) 0.0491(15) Uani 1 3 d S T P . .
Cl7 Cl 1.000000 0.000000 0.5818(4) 0.0334(4) Uani 1 3 d S T P . .
Fe5 Fe 1.000000 0.000000 1.1013(6) 0.036(2) Uani 0.502(13) 3 d S T P A 1
Cl5 Cl 0.8201(7) -0.1431(7) 1.1384(4) 0.051(2) Uani 0.502(13) 1 d . . P A 1
Cl6 Cl 1.000000 0.000000 0.9914(7) 0.059(4) Uani 0.502(13) 3 d S T P A 1
Fe5A Fe 1.000000 0.000000 1.0639(6) 0.034(2) Uani 0.498(13) 3 d S T P A 2
Cl5A Cl 0.8569(7) 0.0372(8) 1.0246(4) 0.049(2) Uani 0.498(13) 1 d . . P A 2
Cl6A Cl 1.000000 0.000000 1.1728(7) 0.058(4) Uani 0.498(13) 3 d S T P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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
N1 Fe1 N1 98.7(4) 2_545 3_655 ?
N1 Fe1 N1 98.7(4) . 2_545 ?
N1 Fe1 N1 98.7(4) . 3_655 ?
N2 Fe1 N1 78.4(4) 3_655 3_655 ?
N2 Fe1 N1 89.3(4) 3_655 2_545 ?
N2 Fe1 N1 89.3(4) 2_545 . ?
N2 Fe1 N1 171.8(4) 3_655 . ?
N2 Fe1 N1 78.4(4) 2_545 2_545 ?
N2 Fe1 N1 171.8(4) . 2_545 ?
N2 Fe1 N1 89.3(4) . 3_655 ?
N2 Fe1 N1 78.4(4) . . ?
N2 Fe1 N1 171.8(4) 2_545 3_655 ?
N2 Fe1 N2 93.9(4) . 3_655 ?
N2 Fe1 N2 93.9(4) 2_545 3_655 ?
N2 Fe1 N2 93.9(4) 2_545 . ?
C10 N1 Fe1 117.7(8) . . ?
C10 N1 C12 119.0(10) . . ?
C12 N1 Fe1 123.1(8) . . ?
C1 N2 Fe1 124.5(8) . . ?
C11 N2 Fe1 117.0(8) . . ?
C11 N2 C1 118.5(10) . . ?
N2 C1 H1 118.8 . . ?
N2 C1 C2 122.4(11) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 120.7 . . ?
C1 C2 C3 118.6(12) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.8(11) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 118.4(11) . . ?
C3 C4 C11 115.9(10) . . ?
C11 C4 C5 125.7(11) . . ?
C4 C5 H5A 108.6 . . ?
C4 C5 H5B 108.6 . . ?
C4 C5 C6 114.8(11) . . ?
H5A C5 H5B 107.5 . . ?
C6 C5 H5A 108.6 . . ?
C6 C5 H5B 108.6 . . ?
C5 C6 H6A 108.2 . . ?
C5 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 C5 116.2(10) . . ?
C7 C6 H6A 108.2 . . ?
C7 C6 H6B 108.2 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C6 C7 C8 113.3(12) . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C9 C8 C7 115.1(12) . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C8 C9 H9A 108.0 . . ?
C8 C9 H9B 108.0 . . ?
H9A C9 H9B 107.2 . . ?
C10 C9 C8 117.4(11) . . ?
C10 C9 H9A 108.0 . . ?
C10 C9 H9B 108.0 . . ?
N1 C10 C9 122.3(11) . . ?
N1 C10 C11 114.1(10) . . ?
C11 C10 C9 123.6(10) . . ?
N2 C11 C4 121.7(10) . . ?
N2 C11 C10 111.9(10) . . ?
C4 C11 C10 126.4(10) . . ?
C13 C12 N1 117.6(11) . . ?
C17 C12 N1 121.3(11) . . ?
C17 C12 C13 121.1(12) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.0(12) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(12) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.7(13) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(15) . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 118.6(14) . . ?
C12 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
N3 Fe2 N3 93.7(4) 2_655 3_665 ?
N3 Fe2 N3 93.7(4) 2_655 . ?
N3 Fe2 N3 93.7(4) . 3_665 ?
N4 Fe2 N3 79.4(4) 3_665 3_665 ?
N4 Fe2 N3 172.8(4) 3_665 2_655 ?
N4 Fe2 N3 89.0(4) . 2_655 ?
N4 Fe2 N3 79.4(4) 2_655 2_655 ?
N4 Fe2 N3 89.0(4) 3_665 . ?
N4 Fe2 N3 79.4(4) . . ?
N4 Fe2 N3 172.8(4) 2_655 . ?
N4 Fe2 N3 172.8(4) . 3_665 ?
N4 Fe2 N3 89.0(4) 2_655 3_665 ?
N4 Fe2 N4 98.0(4) 2_655 3_665 ?
N4 Fe2 N4 98.0(4) . 3_665 ?
N4 Fe2 N4 98.0(4) . 2_655 ?
C18 N3 Fe2 124.6(7) . . ?
C18 N3 C28 120.0(10) . . ?
C28 N3 Fe2 115.3(8) . . ?
C27 N4 Fe2 118.8(8) . . ?
C27 N4 C29 117.1(10) . . ?
C29 N4 Fe2 123.8(7) . . ?
N3 C18 H18 119.0 . . ?
N3 C18 C19 121.9(11) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(11) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.7 . . ?
C19 C20 C21 118.7(11) . . ?
C21 C20 H20 120.7 . . ?
C20 C21 C22 114.8(10) . . ?
C28 C21 C20 119.0(10) . . ?
C28 C21 C22 126.2(11) . . ?
C21 C22 H22A 108.4 . . ?
C21 C22 H22B 108.4 . . ?
C21 C22 C23 115.6(10) . . ?
H22A C22 H22B 107.4 . . ?
C23 C22 H22A 108.4 . . ?
C23 C22 H22B 108.4 . . ?
C22 C23 H23A 108.5 . . ?
C22 C23 H23B 108.5 . . ?
H23A C23 H23B 107.5 . . ?
C24 C23 C22 115.1(10) . . ?
C24 C23 H23A 108.5 . . ?
C24 C23 H23B 108.5 . . ?
C23 C24 H24A 107.8 . . ?
C23 C24 H24B 107.8 . . ?
H24A C24 H24B 107.2 . . ?
C25 C24 C23 117.9(12) . . ?
C25 C24 H24A 107.8 . . ?
C25 C24 H24B 107.8 . . ?
C24 C25 H25A 107.9 . . ?
C24 C25 H25B 107.9 . . ?
C24 C25 C26 117.4(11) . . ?
H25A C25 H25B 107.2 . . ?
C26 C25 H25A 107.9 . . ?
C26 C25 H25B 107.9 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C25 113.8(11) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
N4 C27 C26 124.2(11) . . ?
N4 C27 C28 114.5(10) . . ?
C28 C27 C26 121.2(11) . . ?
N3 C28 C27 111.1(10) . . ?
C21 C28 N3 119.9(11) . . ?
C21 C28 C27 129.0(10) . . ?
C30 C29 N4 118.9(10) . . ?
C34 C29 N4 121.0(11) . . ?
C34 C29 C30 120.2(12) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(13) . . ?
C31 C30 H30 120.2 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(15) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(14) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(13) . . ?
C34 C33 H33 120.0 . . ?
C29 C34 C33 119.9(13) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
Cl1 Fe3 Cl1 110.49(13) . 2_545 ?
Cl1 Fe3 Cl1 110.49(14) 2_545 3_655 ?
Cl1 Fe3 Cl1 110.49(14) . 3_655 ?
Cl1 Fe3 Cl2 108.43(14) . . ?
Cl1 Fe3 Cl2 108.43(14) 3_655 . ?
Cl1 Fe3 Cl2 108.43(14) 2_545 . ?
Cl3 Fe4 Cl3 110.50(14) . 2_655 ?
Cl3 Fe4 Cl3 110.50(14) . 3_665 ?
Cl3 Fe4 Cl3 110.50(14) 2_655 3_665 ?
Cl3 Fe4 Cl4 108.42(14) . . ?
Cl3 Fe4 Cl4 108.42(14) 3_665 . ?
Cl3 Fe4 Cl4 108.42(14) 2_655 . ?
Cl5 Fe5 Cl5 109.0(4) 3_765 2_645 ?
Cl5 Fe5 Cl5 109.0(4) 3_765 . ?
Cl5 Fe5 Cl5 109.0(4) 2_645 . ?
Cl5 Fe5 Cl6 110.0(4) 3_765 . ?
Cl5 Fe5 Cl6 110.0(4) 2_645 . ?
Cl5 Fe5 Cl6 110.0(4) . . ?
Cl5A Fe5A Cl5A 107.9(4) 2_645 3_765 ?
Cl5A Fe5A Cl5A 107.9(4) . 3_765 ?
Cl5A Fe5A Cl5A 107.9(4) . 2_645 ?
Cl6A Fe5A Cl5A 111.0(4) . 3_765 ?
Cl6A Fe5A Cl5A 111.0(4) . 2_645 ?
Cl6A Fe5A Cl5A 111.0(4) . . ?
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 N1 1.981(10) . ?
Fe1 N1 1.981(10) 3_655 ?
Fe1 N1 1.981(10) 2_545 ?
Fe1 N2 1.971(10) 2_545 ?
Fe1 N2 1.971(10) 3_655 ?
Fe1 N2 1.971(10) . ?
N1 C10 1.291(15) . ?
N1 C12 1.458(15) . ?
N2 C1 1.359(15) . ?
N2 C11 1.350(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.366(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.369(19) . ?
C3 H3 0.9500 . ?
C3 C4 1.356(18) . ?
C4 C5 1.525(18) . ?
C4 C11 1.448(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.552(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.53(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.56(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.536(19) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.506(17) . ?
C10 C11 1.467(16) . ?
C12 C13 1.411(17) . ?
C12 C17 1.356(19) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(16) . ?
C14 H14 0.9500 . ?
C14 C15 1.34(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.39(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.40(2) . ?
C17 H17 0.9500 . ?
Fe2 N3 1.992(9) . ?
Fe2 N3 1.993(9) 2_655 ?
Fe2 N3 1.993(9) 3_665 ?
Fe2 N4 1.956(10) 3_665 ?
Fe2 N4 1.956(10) . ?
Fe2 N4 1.956(10) 2_655 ?
N3 C18 1.323(13) . ?
N3 C28 1.404(14) . ?
N4 C27 1.305(16) . ?
N4 C29 1.429(15) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(16) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.423(17) . ?
C21 C22 1.499(16) . ?
C21 C28 1.385(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.511(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.50(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.48(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.556(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.495(17) . ?
C27 C28 1.474(17) . ?
C29 C30 1.420(18) . ?
C29 C34 1.364(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.37(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.36(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.42(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(18) . ?
C34 H34 0.9500 . ?
Fe3 Cl1 2.193(3) 3_655 ?
Fe3 Cl1 2.193(3) . ?
Fe3 Cl1 2.193(3) 2_545 ?
Fe3 Cl2 2.198(8) . ?
Fe4 Cl3 2.189(3) 2_655 ?
Fe4 Cl3 2.189(3) . ?
Fe4 Cl3 2.189(3) 3_665 ?
Fe4 Cl4 2.200(8) . ?
Fe5 Cl5 2.180(8) 2_645 ?
Fe5 Cl5 2.180(8) . ?
Fe5 Cl5 2.180(8) 3_765 ?
Fe5 Cl6 2.202(19) . ?
Fe5A Cl5A 2.198(9) . ?
Fe5A Cl5A 2.198(9) 2_645 ?
Fe5A Cl5A 2.198(9) 3_765 ?
Fe5A Cl6A 2.184(19) . ?
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 C9 172.6(9) . . . . ?
Fe1 N1 C10 C11 -8.2(12) . . . . ?
Fe1 N1 C12 C13 -78.1(13) . . . . ?
Fe1 N1 C12 C17 102.8(12) . . . . ?
Fe1 N2 C1 C2 176.9(9) . . . . ?
Fe1 N2 C11 C4 -173.9(8) . . . . ?
Fe1 N2 C11 C10 5.3(12) . . . . ?
N1 C10 C11 N2 1.8(13) . . . . ?
N1 C10 C11 C4 -179.0(10) . . . . ?
N1 C12 C13 C14 -178.6(11) . . . . ?
N1 C12 C17 C16 179.6(13) . . . . ?
N2 C1 C2 C3 -2.7(18) . . . . ?
C1 N2 C11 C4 3.0(16) . . . . ?
C1 N2 C11 C10 -177.8(9) . . . . ?
C1 C2 C3 C4 1.8(19) . . . . ?
C2 C3 C4 C5 -176.5(12) . . . . ?
C2 C3 C4 C11 1.3(18) . . . . ?
C3 C4 C5 C6 -102.9(14) . . . . ?
C3 C4 C11 N2 -3.7(16) . . . . ?
C3 C4 C11 C10 177.2(10) . . . . ?
C4 C5 C6 C7 -43.2(16) . . . . ?
C5 C4 C11 N2 173.8(11) . . . . ?
C5 C4 C11 C10 -5.2(18) . . . . ?
C5 C6 C7 C8 -65.7(15) . . . . ?
C6 C7 C8 C9 61.8(16) . . . . ?
C7 C8 C9 C10 50.8(18) . . . . ?
C8 C9 C10 N1 102.8(14) . . . . ?
C8 C9 C10 C11 -76.4(16) . . . . ?
C9 C10 C11 N2 -179.0(11) . . . . ?
C9 C10 C11 C4 0.2(17) . . . . ?
C10 N1 C12 C13 96.9(14) . . . . ?
C10 N1 C12 C17 -82.3(15) . . . . ?
C11 N2 C1 C2 0.4(16) . . . . ?
C11 C4 C5 C6 79.5(15) . . . . ?
C12 N1 C10 C9 -2.6(17) . . . . ?
C12 N1 C10 C11 176.6(10) . . . . ?
C12 C13 C14 C15 -2(2) . . . . ?
C13 C12 C17 C16 1(2) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C14 C15 C16 C17 -1(3) . . . . ?
C15 C16 C17 C12 0(2) . . . . ?
C17 C12 C13 C14 0.5(19) . . . . ?
Fe2 N3 C18 C19 -175.5(9) . . . . ?
Fe2 N3 C28 C21 174.1(8) . . . . ?
Fe2 N3 C28 C27 -8.4(11) . . . . ?
Fe2 N4 C27 C26 -170.6(9) . . . . ?
Fe2 N4 C27 C28 5.4(13) . . . . ?
Fe2 N4 C29 C30 -105.5(11) . . . . ?
Fe2 N4 C29 C34 76.4(13) . . . . ?
N3 C18 C19 C20 0.4(19) . . . . ?
N4 C27 C28 N3 2.2(13) . . . . ?
N4 C27 C28 C21 179.3(11) . . . . ?
N4 C29 C30 C31 -179.6(12) . . . . ?
N4 C29 C34 C33 179.2(11) . . . . ?
C18 N3 C28 C21 -2.5(15) . . . . ?
C18 N3 C28 C27 174.9(9) . . . . ?
C18 C19 C20 C21 0.2(18) . . . . ?
C19 C20 C21 C22 177.7(11) . . . . ?
C19 C20 C21 C28 -2.0(17) . . . . ?
C20 C21 C22 C23 100.3(14) . . . . ?
C20 C21 C28 N3 3.1(16) . . . . ?
C20 C21 C28 C27 -173.8(11) . . . . ?
C21 C22 C23 C24 45.8(17) . . . . ?
C22 C21 C28 N3 -176.5(10) . . . . ?
C22 C21 C28 C27 6.5(19) . . . . ?
C22 C23 C24 C25 62.2(15) . . . . ?
C23 C24 C25 C26 -58.5(16) . . . . ?
C24 C25 C26 C27 -53.5(17) . . . . ?
C25 C26 C27 N4 -106.8(14) . . . . ?
C25 C26 C27 C28 77.4(15) . . . . ?
C26 C27 C28 N3 178.3(10) . . . . ?
C26 C27 C28 C21 -4.5(18) . . . . ?
C27 N4 C29 C30 81.3(14) . . . . ?
C27 N4 C29 C34 -96.9(13) . . . . ?
C28 N3 C18 C19 0.7(16) . . . . ?
C28 C21 C22 C23 -80.1(15) . . . . ?
C29 N4 C27 C26 3.0(17) . . . . ?
C29 N4 C27 C28 179.0(9) . . . . ?
C29 C30 C31 C32 1(2) . . . . ?
C30 C29 C34 C33 1.1(19) . . . . ?
C30 C31 C32 C33 1(2) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C32 C33 C34 C29 0(2) . . . . ?
C34 C29 C30 C31 -1(2) . . . . ?
