#------------------------------------------------------------------------------
#$Date: 2016-11-08 22:02:34 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188217 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/92/7039218.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_7039218
loop_
_publ_author_name
'Lake, Benjamin R. M.'
'Shaver, Michael P.'
_publ_section_title
;
 Iron(ii) β-ketiminate complexes as mediators of controlled radical
 polymerisation.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15840
_journal_page_last               15849
_journal_paper_doi               10.1039/c6dt01208f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         '2(C18 H20 Fe N2 O2)'
_chemical_formula_sum            'C36 H40 Fe2 N4 O4'
_chemical_formula_weight         704.42
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-03-21
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-03-23 deposited with the CCDC.
2016-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.539(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2528(4)
_cell_length_b                   18.5226(6)
_cell_length_c                   24.7956(13)
_cell_measurement_reflns_used    8947
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      75.6810
_cell_measurement_theta_min      4.7240
_cell_volume                     3297.7(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
;
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
  1 omega  -50.00   29.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000 -180.0000 79

  2 omega -122.00   -6.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -19.0000 -180.0000 116

  3 omega -116.00  -21.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -38.0000 -120.0000 95

  4 omega  -50.00   29.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000    0.0000 79

  5 omega   65.00  120.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686  168.0000  171.0000 55

  6 omega   23.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686 -125.0000 -150.0000 75

  7 omega   23.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1686 -125.0000  -30.0000 75

  8 omega   36.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   60.0000 55

  9 omega   30.00  109.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  120.0000 79

 10 omega   94.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000    0.0000 84

 11 omega   39.00  121.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  120.0000 82

 12 omega   40.00   99.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -180.0000 59

 13 omega   30.00  109.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 79

 14 omega   40.00   99.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  150.0000 59

 15 omega   30.00  109.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -180.0000 79

 16 omega   30.00  109.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -60.0000 79

 17 omega   41.00  139.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000  -60.0000 98

 18 omega   37.00  117.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -115.0000  -62.0000 80

 19 omega   94.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  -30.0000 84

 20 omega   41.00  139.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000   60.0000 98

 21 omega   87.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  -30.0000 91

 22 omega   87.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  -90.0000 91

 23 omega   36.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  -30.0000 55

 24 omega   31.00  156.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -15.0000  -60.0000 125

 25 omega   87.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000 -150.0000 91

 26 omega   39.00  121.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   90.0000 82

 27 omega   39.00  113.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000   60.0000 74

 28 omega   66.00   93.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  150.0000 27

 29 omega   45.00   98.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -60.0000 53

 30 omega   92.00  121.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000    0.0000 29

 31 omega   84.00  109.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -150.0000 25

 32 omega   42.00  120.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -180.0000 78

 33 omega   72.00  121.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  150.0000 49

 34 omega  126.00  159.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000  -60.0000 33

 35 omega   89.00  168.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  -60.0000 79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0669363000
_diffrn_orient_matrix_UB_12      0.0236352000
_diffrn_orient_matrix_UB_13      0.1367496000
_diffrn_orient_matrix_UB_21      -0.0220829000
_diffrn_orient_matrix_UB_22      0.0785509000
_diffrn_orient_matrix_UB_23      -0.0118729000
_diffrn_orient_matrix_UB_31      -0.0113595000
_diffrn_orient_matrix_UB_32      -0.0138244000
_diffrn_orient_matrix_UB_33      0.1648464000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            53543
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.889
_diffrn_reflns_theta_min         3.145
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.420
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35e (release 07-10-2014 CrysAlis171 .NET)
(compiled Oct  7 2014,17:20:27)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.1677
_exptl_crystal_size_mid          0.1112
_exptl_crystal_size_min          0.0678
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         6864
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0273P)²+13.7296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.1922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5515
_reflns_number_total             6864
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01208f2.cif
_cod_data_source_block           Complex3b
_cod_depositor_comments
'Adding full bibliography for 7039213--7039221.cif.'
_cod_database_code               7039218
_chemical_oxdiff_formula         'C18 H20 Fe N2 O2'
_chemical_oxdiff_usercomment     '@ 120 K BRML246'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C22B-C23
 1.5 with sigma of 0.02
3. Restrained planarity
 C30B, C31B, C32B, C33B, C34B, C35B, C36B
 with sigma of 0.1
4. Others
 Fixed Sof: Fe2A(0.75) Fe2B(0.25) O3A(0.75) O3B(0.25) O4A(0.75) O4B(0.25)
 N3A(0.75) N3B(0.25) N4A(0.75) N4B(0.25) C25B(0.25) C26B(0.25) H26B(0.25)
 C27B(0.25) H27B(0.25) C28B(0.25) H28B(0.25) C29B(0.25) H29B(0.25) C19A(0.75)
 H19A(0.75) H19B(0.75) H19C(0.75) C19B(0.25) H19D(0.25) H19E(0.25) H19F(0.25)
 C20A(0.75) C20B(0.25) C21A(0.75) H21A(0.75) C21B(0.25) H21B(0.25) C22A(0.75)
 C22B(0.25) H23A(0.75) H23B(0.75) H23C(0.75) H23D(0.25) H23E(0.25) H23F(0.25)
 C24A(0.75) H24A(0.75) H24B(0.75) C24B(0.25) H24C(0.25) H24D(0.25) C25A(0.75)
 C26A(0.75) H26A(0.75) C27A(0.75) H27A(0.75) C28A(0.75) H28A(0.75) C29A(0.75)
 H29A(0.75) C30A(0.75) H30A(0.75) H30B(0.75) C30B(0.25) H30C(0.25) H30D(0.25)
 C31A(0.75) C32A(0.75) H32A(0.75) C33A(0.75) H33A(0.75) C34A(0.75) H34A(0.75)
 C35A(0.75) H35A(0.75) C35B(0.25) H35B(0.25) C36B(0.25) H36B(0.25) C31B(0.25)
 C32B(0.25) H32B(0.25) C33B(0.25) H33B(0.25) C34B(0.25) H34B(0.25) C36A(0.75)
 H36A(0.75)
5.a Secondary CH2 refined with riding coordinates:
 C24A(H24A,H24B), C24B(H24C,H24D), C30A(H30A,H30B), C30B(H30C,H30D), C6(H6A,
 H6B), C12(H12A,H12B)
5.b Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C23(H23D,H23E,H23F)
5.c Aromatic/amide H refined with riding coordinates:
 C26B(H26B), C27B(H27B), C28B(H28B), C29B(H29B), C21A(H21A), C21B(H21B),
 C26A(H26A), C27A(H27A), C28A(H28A), C29A(H29A), C32A(H32A), C33A(H33A),
 C34A(H34A), C35A(H35A), C35B(H35B), C36B(H36B), C32B(H32B), C33B(H33B),
 C34B(H34B), C36A(H36A), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18)
5.d Fitted hexagon refined as free rotating group:
 N4B(C25B,C26B,C27B,C28B,C29B), C35B(C36B,C31B,C32B,C33B,C34B)
5.e Idealised Me refined as rotating group:
 C19A(H19A,H19B,H19C), C19B(H19D,H19E,H19F), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_solvent_exptl_crystal_recrystallization_method Toluene/Hexane
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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe2A Fe 0.11213(14) 0.50281(6) 0.46556(5) 0.0299(2) Uani 0.75 1 d . P A 1
Fe2B Fe 0.7835(4) 0.50685(18) 0.46395(14) 0.0304(6) Uani 0.25 1 d . P B 2
O3A O -0.0335(7) 0.5720(3) 0.3966(2) 0.0344(11) Uani 0.75 1 d . P A 1
O3B O 0.740(2) 0.5761(8) 0.3971(7) 0.036(3) Uani 0.25 1 d . P B 2
O4A O 0.0963(7) 0.5562(2) 0.5337(2) 0.0270(9) Uani 0.75 1 d . P A 1
O4B O 0.988(2) 0.4434(7) 0.4639(6) 0.024(3) Uiso 0.25 1 d . P B 2
N3A N 0.2124(8) 0.4570(3) 0.4106(3) 0.0302(12) Uani 0.75 1 d . P A 1
N3B N 0.505(3) 0.4714(10) 0.4053(9) 0.038(4) Uani 0.25 1 d . P B 2
N4A N 0.3502(8) 0.4403(3) 0.5323(3) 0.0322(12) Uani 0.75 1 d . P A 1
N4B N 0.7356(17) 0.4402(6) 0.5253(5) 0.027(3) Uani 0.25 1 d . P B 2
C25B C 0.5634(17) 0.4060(9) 0.4994(6) 0.045(6) Uani 0.25 1 d G P B 2
C26B C 0.523(2) 0.3596(11) 0.5351(8) 0.032(9) Uani 0.25 1 d G P B 2
H26B H 0.4076 0.3367 0.5178 0.038 Uiso 0.25 1 calc R P B 2
C27B C 0.654(3) 0.3473(11) 0.5968(8) 0.041(13) Uani 0.25 1 d G P B 2
H27B H 0.6272 0.3162 0.6207 0.050 Uiso 0.25 1 calc R P B 2
C28B C 0.827(2) 0.3814(9) 0.6227(6) 0.044(6) Uani 0.25 1 d G P B 2
H28B H 0.9146 0.3732 0.6640 0.053 Uiso 0.25 1 calc R P B 2
C29B C 0.8672(15) 0.4279(7) 0.5869(6) 0.040(5) Uani 0.25 1 d G P B 2
H29B H 0.9824 0.4507 0.6043 0.048 Uiso 0.25 1 calc R P B 2
C19A C -0.2191(12) 0.6210(5) 0.2960(4) 0.0452(19) Uani 0.75 1 d . P A 1
H19A H -0.3262 0.6201 0.3015 0.068 Uiso 0.75 1 calc GR P A 1
H19B H -0.2558 0.6089 0.2538 0.068 Uiso 0.75 1 calc GR P A 1
H19C H -0.1653 0.6685 0.3051 0.068 Uiso 0.75 1 calc GR P A 1
C19B C 0.640(4) 0.6229(13) 0.2954(12) 0.046(6) Uani 0.25 1 d . P B 2
H19D H 0.7423 0.6550 0.3194 0.070 Uiso 0.25 1 calc GR P B 2
H19E H 0.5313 0.6505 0.2688 0.070 Uiso 0.25 1 calc GR P B 2
H19F H 0.6717 0.5923 0.2706 0.070 Uiso 0.25 1 calc GR P B 2
C20A C -0.0761(10) 0.5664(4) 0.3395(3) 0.0341(15) Uani 0.75 1 d . P A 1
C20B C 0.602(3) 0.5765(11) 0.3388(11) 0.036(5) Uani 0.25 1 d . P B 2
C21A C -0.0044(10) 0.5169(4) 0.3162(3) 0.0349(15) Uani 0.75 1 d . P A 1
H21A H -0.0563 0.5158 0.2733 0.042 Uiso 0.75 1 calc R P A 1
C21B C 0.446(3) 0.5341(12) 0.3165(11) 0.041(5) Uani 0.25 1 d . P B 2
H21B H 0.3592 0.5423 0.2751 0.049 Uiso 0.25 1 calc R P B 2
C22A C 0.1409(11) 0.4667(4) 0.3504(4) 0.0363(16) Uani 0.75 1 d . P A 1
C22B C 0.390(2) 0.4792(10) 0.3455(10) 0.037(5) Uani 0.25 1 d D P B 2
C23 C 0.2120(9) 0.4275(4) 0.3134(3) 0.0527(16) Uani 1 1 d D . . .
H23A H 0.1419 0.4420 0.2708 0.079 Uiso 0.75 1 calc R P A 1
H23B H 0.3411 0.4390 0.3292 0.079 Uiso 0.75 1 calc R P A 1
H23C H 0.1987 0.3764 0.3165 0.079 Uiso 0.75 1 calc R P A 1
H23D H 0.1407 0.4387 0.2700 0.079 Uiso 0.25 1 calc R P A 2
H23E H 0.2520 0.3781 0.3184 0.079 Uiso 0.25 1 calc R P A 2
H23F H 0.1364 0.4346 0.3325 0.079 Uiso 0.25 1 calc R P A 2
C24A C 0.3675(13) 0.4075(5) 0.4405(5) 0.036(2) Uani 0.75 1 d . P A 1
H24A H 0.4683 0.4240 0.4341 0.043 Uiso 0.75 1 calc R P A 1
H24B H 0.3291 0.3602 0.4215 0.043 Uiso 0.75 1 calc R P A 1
C24B C 0.438(4) 0.4146(14) 0.4348(12) 0.034(6) Uani 0.25 1 d . P B 2
H24C H 0.3169 0.4286 0.4287 0.040 Uiso 0.25 1 calc R P B 2
H24D H 0.4241 0.3687 0.4141 0.040 Uiso 0.25 1 calc R P B 2
C25A C 0.4366(10) 0.4013(4) 0.5088(4) 0.0319(15) Uani 0.75 1 d . P A 1
C26A C 0.5914(15) 0.3576(6) 0.5478(6) 0.035(2) Uani 0.75 1 d . P A 1
H26A H 0.6532 0.3310 0.5316 0.042 Uiso 0.75 1 calc R P A 1
C27A C 0.6494(14) 0.3550(6) 0.6108(7) 0.037(2) Uani 0.75 1 d . P A 1
H27A H 0.7499 0.3263 0.6371 0.045 Uiso 0.75 1 calc R P A 1
C28A C 0.5581(10) 0.3950(4) 0.6338(4) 0.0396(17) Uani 0.75 1 d . P A 1
H28A H 0.5951 0.3938 0.6758 0.048 Uiso 0.75 1 calc R P A 1
C29A C 0.4066(10) 0.4382(4) 0.5925(3) 0.0370(16) Uani 0.75 1 d . P A 1
H29A H 0.3446 0.4661 0.6079 0.044 Uiso 0.75 1 calc R P A 1
C30A C 0.1106(11) 0.6319(4) 0.5407(4) 0.0306(15) Uani 0.75 1 d . P A 1
H30A H -0.0090 0.6513 0.5321 0.037 Uiso 0.75 1 calc R P A 1
H30B H 0.1402 0.6521 0.5105 0.037 Uiso 0.75 1 calc R P A 1
C30B C 0.960(3) 0.3686(13) 0.4570(12) 0.034(6) Uiso 0.25 1 d . P B 2
H30C H 0.9317 0.3510 0.4883 0.041 Uiso 0.25 1 calc R P B 2
H30D H 1.0734 0.3453 0.4636 0.041 Uiso 0.25 1 calc R P B 2
C31A C 0.2575(11) 0.6551(4) 0.6048(3) 0.0275(14) Uani 0.75 1 d . P A 1
C32A C 0.3673(12) 0.7154(4) 0.6138(4) 0.0335(16) Uani 0.75 1 d . P A 1
H32A H 0.3558 0.7403 0.5795 0.040 Uiso 0.75 1 calc R P A 1
C33A C 0.4950(17) 0.7395(5) 0.6732(4) 0.035(2) Uani 0.75 1 d . P A 1
H33A H 0.5691 0.7795 0.6783 0.042 Uiso 0.75 1 calc R P A 1
C34A C 0.5109(18) 0.7037(7) 0.7244(4) 0.041(3) Uani 0.75 1 d . P A 1
H34A H 0.5931 0.7203 0.7641 0.049 Uiso 0.75 1 calc R P A 1
C35A C 0.4043(17) 0.6431(6) 0.7165(4) 0.037(3) Uani 0.75 1 d . P A 1
H35A H 0.4153 0.6184 0.7508 0.044 Uiso 0.75 1 calc R P A 1
C35B C 0.550(3) 0.2678(13) 0.3290(12) 0.041(12) Uiso 0.25 1 d . P B 2
H35B H 0.4767 0.2278 0.3248 0.050 Uiso 0.25 1 calc R P B 2
C36B C 0.693(3) 0.2879(11) 0.3872(9) 0.036(8) Uiso 0.25 1 d G P B 2
H36B H 0.7148 0.2613 0.4220 0.043 Uiso 0.25 1 calc R P B 2
C31B C 0.802(2) 0.3477(10) 0.3934(7) 0.037(8) Uiso 0.25 1 d G P B 2
C32B C 0.769(3) 0.3875(10) 0.3414(9) 0.019(6) Uiso 0.25 1 d G P B 2
H32B H 0.8422 0.4276 0.3456 0.023 Uiso 0.25 1 calc R P B 2
C33B C 0.626(3) 0.3675(15) 0.2832(7) 0.037(12) Uiso 0.25 1 d G P B 2
H33B H 0.6041 0.3941 0.2484 0.044 Uiso 0.25 1 calc R P B 2
C34B C 0.517(3) 0.3076(16) 0.2770(8) 0.035(12) Uiso 0.25 1 d G P B 2
H34B H 0.4213 0.2942 0.2380 0.042 Uiso 0.25 1 calc R P B 2
C36A C 0.2793(12) 0.6188(4) 0.6565(4) 0.0319(18) Uani 0.75 1 d . P A 1
H36A H 0.2096 0.5774 0.6515 0.038 Uiso 0.75 1 calc R P A 1
Fe1 Fe 0.71313(10) -0.00079(5) 0.52372(4) 0.0313(2) Uani 1 1 d . . . .
O1 O 0.7944(5) 0.0880(2) 0.57603(19) 0.0398(9) Uani 1 1 d . . . .
O2 O 0.4758(5) 0.04430(18) 0.45380(17) 0.0319(8) Uani 1 1 d . . . .
N1 N 0.9953(6) -0.0310(2) 0.5702(2) 0.0330(9) Uani 1 1 d . . . .
N2 N 0.7171(6) -0.0907(2) 0.4682(2) 0.0358(10) Uani 1 1 d . . . .
C1 C 0.9529(9) 0.1751(3) 0.6552(3) 0.0491(15) Uani 1 1 d . . . .
H1A H 0.9209 0.2143 0.6264 0.074 Uiso 1 1 calc GR . . .
H1B H 1.0747 0.1832 0.6900 0.074 Uiso 1 1 calc GR . . .
H1C H 0.8635 0.1722 0.6692 0.074 Uiso 1 1 calc GR . . .
C2 C 0.9525(7) 0.1049(3) 0.6235(3) 0.0350(11) Uani 1 1 d . . . .
C3 C 1.1118(7) 0.0643(3) 0.6457(3) 0.0360(12) Uani 1 1 d . . . .
H3 H 1.2156 0.0808 0.6815 0.043 Uiso 1 1 calc R . . .
C4 C 1.1336(7) -0.0009(3) 0.6193(2) 0.0347(11) Uani 1 1 d . . . .
C5 C 1.3258(7) -0.0332(3) 0.6512(3) 0.0413(13) Uani 1 1 d . . . .
H5A H 1.3197 -0.0819 0.6632 0.062 Uiso 1 1 calc GR . . .
H5B H 1.4050 -0.0052 0.6873 0.062 Uiso 1 1 calc GR . . .
H5C H 1.3755 -0.0329 0.6234 0.062 Uiso 1 1 calc GR . . .
C6 C 1.0406(7) -0.0975(3) 0.5486(3) 0.0343(11) Uani 1 1 d . . . .
H6A H 1.0866 -0.1330 0.5817 0.041 Uiso 1 1 calc R . . .
H6B H 1.1393 -0.0876 0.5392 0.041 Uiso 1 1 calc R . . .
C7 C 0.8777(8) -0.1283(3) 0.4926(3) 0.0334(11) Uani 1 1 d . . . .
C8 C 0.8937(8) -0.1930(3) 0.4670(3) 0.0416(13) Uani 1 1 d . . . .
H8 H 1.0072 -0.2172 0.4844 0.050 Uiso 1 1 calc R . . .
C9 C 0.7417(9) -0.2209(3) 0.4161(3) 0.0438(13) Uani 1 1 d . . . .
H9 H 0.7490 -0.2649 0.3993 0.053 Uiso 1 1 calc R . . .
C10 C 0.5747(8) -0.1817(3) 0.3898(3) 0.0422(13) Uani 1 1 d . . . .
H10 H 0.4695 -0.1987 0.3547 0.051 Uiso 1 1 calc R . . .
C11 C 0.5693(8) -0.1175(3) 0.4167(3) 0.0381(12) Uani 1 1 d . . . .
H11 H 0.4588 -0.0914 0.3988 0.046 Uiso 1 1 calc R . . .
C12 C 0.4714(7) 0.1196(3) 0.4433(3) 0.0318(11) Uani 1 1 d . . . .
H12A H 0.5606 0.1312 0.4299 0.038 Uiso 1 1 calc R . . .
H12B H 0.5091 0.1448 0.4820 0.038 Uiso 1 1 calc R . . .
C13 C 0.2814(7) 0.1461(3) 0.3953(3) 0.0336(11) Uani 1 1 d . . . .
C14 C 0.2217(9) 0.2142(3) 0.4011(3) 0.0508(16) Uani 1 1 d . . . .
H14 H 0.2969 0.2421 0.4357 0.061 Uiso 1 1 calc R . . .
C15 C 0.0518(11) 0.2414(4) 0.3561(4) 0.069(2) Uani 1 1 d . . . .
H15 H 0.0139 0.2872 0.3604 0.083 Uiso 1 1 calc R . . .
C16 C -0.0594(10) 0.2003(4) 0.3054(4) 0.064(2) Uani 1 1 d . . . .
H16 H -0.1718 0.2190 0.2746 0.077 Uiso 1 1 calc R . . .
C17 C -0.0075(9) 0.1321(4) 0.2994(3) 0.0549(17) Uani 1 1 d . . . .
H17 H -0.0866 0.1039 0.2655 0.066 Uiso 1 1 calc R . . .
C18 C 0.1657(8) 0.1046(3) 0.3444(3) 0.0423(13) Uani 1 1 d . . . .
H18 H 0.2022 0.0585 0.3400 0.051 Uiso 1 1 calc R . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
15 2 -1 0.0363 14.9784 2.0012 -0.9828 0.9155 -0.1619 -0.3598
-9 -2 5 0.0443 -9.0241 -2.0128 4.9959 0.0316 -0.0181 0.9539
-14 -3 4 0.0484 -13.5048 -3.0095 3.9886 -0.4297 0.0145 0.8525
-10 5 5 0.0518 -10.0430 4.9869 4.9985 0.1292 0.5542 0.8691
10 2 -5 0.0229 9.5233 2.0127 -4.9954 0.0019 0.0071 -0.9595
-5 -10 3 0.0557 -4.9893 -10.0072 2.9934 -0.1611 -0.7114 0.6885
5 -11 -2 0.0592 4.5428 -10.9943 -2.0036 -0.2298 -0.9401 -0.2299
3 11 -2 0.0787 2.9807 11.0046 -1.9937 0.1870 0.8223 -0.5146
2 0 -5 0.0295 2.0415 0.0136 -5.0052 -0.5475 0.0154 -0.8485
-11 -3 -1 0.0527 -11.4633 -2.9960 -1.0166 -0.9771 0.0299 0.0040
-1 4 -4 0.0383 -1.4735 4.0109 -4.0057 -0.5516 0.3952 -0.6990
-15 0 5 0.0433 -14.5209 -0.0123 4.9905 -0.2898 0.2604 0.9878
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
O3A Fe2A O4A 98.18(19) . .
O3A Fe2A O4A 101.33(19) . 3_566
O3A Fe2A N3A 88.1(2) . .
O3A Fe2A N4A 158.4(2) . .
O4A Fe2A O4A 81.54(19) . 3_566
O4A Fe2A N3A 113.2(2) 3_566 .
O4A Fe2A N3A 162.7(2) . .
O4A Fe2A N4A 91.8(2) . .
O4A Fe2A N4A 99.0(2) 3_566 .
N3A Fe2A N4A 77.3(2) . .
O3B Fe2B O4B 98.4(6) . 3_766
O3B Fe2B O4B 100.2(6) . .
O3B Fe2B N3B 86.6(7) . .
O3B Fe2B N4B 161.1(6) . .
O4B Fe2B O4B 81.8(6) . 3_766
O4B Fe2B N3B 160.8(6) 3_766 .
O4B Fe2B N3B 115.8(6) . .
O4B Fe2B N4B 96.3(5) . .
O4B Fe2B N4B 92.9(5) 3_766 .
N3B Fe2B N4B 78.0(6) . .
C20A O3A Fe2A 128.0(5) . .
C20B O3B Fe2B 128.0(13) . .
Fe2A O4A Fe2A 98.46(19) . 3_566
C30A O4A Fe2A 123.4(5) . 3_566
C30A O4A Fe2A 123.6(4) . .
Fe2B O4B Fe2B 98.2(6) . 3_766
C30B O4B Fe2B 125.0(14) . 3_766
C30B O4B Fe2B 118.3(14) . .
C22A N3A Fe2A 125.6(5) . .
C22A N3A C24A 117.1(6) . .
C24A N3A Fe2A 117.2(5) . .
C22B N3B Fe2B 132.0(15) . .
C22B N3B C24B 112.8(18) . .
C24B N3B Fe2B 114.0(15) . .
C25A N4A Fe2A 115.6(5) . .
C29A N4A Fe2A 123.7(5) . .
C29A N4A C25A 120.6(6) . .
C25B N4B Fe2B 116.0(7) . .
C25B N4B C29B 120.0 . .
C29B N4B Fe2B 123.9(7) . .
N4B C25B C26B 120.0 . .
N4B C25B C24B 118.6(14) . .
C26B C25B C24B 121.1(14) . .
C25B C26B H26B 120.0 . .
C27B C26B C25B 120.0 . .
C27B C26B H26B 120.0 . .
C26B C27B H27B 120.0 . .
C28B C27B C26B 120.0 . .
C28B C27B H27B 120.0 . .
C27B C28B H28B 120.0 . .
C27B C28B C29B 120.0 . .
C29B C28B H28B 120.0 . .
N4B C29B H29B 120.0 . .
C28B C29B N4B 120.0 . .
C28B C29B H29B 120.0 . .
H19A C19A H19B 109.5 . .
H19A C19A H19C 109.5 . .
H19B C19A H19C 109.5 . .
C20A C19A H19A 109.5 . .
C20A C19A H19B 109.5 . .
C20A C19A H19C 109.5 . .
H19D C19B H19E 109.5 . .
H19D C19B H19F 109.5 . .
H19E C19B H19F 109.5 . .
C20B C19B H19D 109.5 . .
C20B C19B H19E 109.5 . .
C20B C19B H19F 109.5 . .
O3A C20A C19A 115.0(7) . .
O3A C20A C21A 125.5(7) . .
C21A C20A C19A 119.5(7) . .
O3B C20B C19B 114(2) . .
O3B C20B C21B 124.6(19) . .
C21B C20B C19B 121(2) . .
C20A C21A H21A 116.5 . .
C20A C21A C22A 127.0(7) . .
C22A C21A H21A 116.5 . .
C20B C21B H21B 114.1 . .
C20B C21B C22B 132(2) . .
C22B C21B H21B 114.1 . .
N3A C22A C21A 122.6(7) . .
N3A C22A C23 122.4(7) . .
C21A C22A C23 115.0(6) . .
N3B C22B C21B 114.3(17) . .
N3B C22B C23 117.9(17) . .
C21B C22B C23 127.8(18) . .
C22A C23 H23A 109.5 . .
C22A C23 H23B 109.5 . .
C22A C23 H23C 109.5 . .
C22B C23 H23D 109.5 . .
C22B C23 H23E 109.5 . .
C22B C23 H23F 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
H23D C23 H23E 109.5 . .
H23D C23 H23F 109.5 . .
H23E C23 H23F 109.5 . .
N3A C24A H24A 109.2 . .
N3A C24A H24B 109.2 . .
N3A C24A C25A 112.0(7) . .
H24A C24A H24B 107.9 . .
C25A C24A H24A 109.2 . .
C25A C24A H24B 109.2 . .
N3B C24B H24C 109.1 . .
N3B C24B H24D 109.1 . .
C25B C24B N3B 112.5(19) . .
C25B C24B H24C 109.1 . .
C25B C24B H24D 109.1 . .
H24C C24B H24D 107.8 . .
N4A C25A C24A 117.6(7) . .
N4A C25A C26A 120.5(8) . .
C26A C25A C24A 121.8(8) . .
C25A C26A H26A 120.6 . .
C27A C26A C25A 118.8(10) . .
C27A C26A H26A 120.6 . .
C26A C27A H27A 120.1 . .
C28A C27A C26A 119.7(9) . .
C28A C27A H27A 120.1 . .
C27A C28A H28A 120.7 . .
C27A C28A C29A 118.6(8) . .
C29A C28A H28A 120.7 . .
N4A C29A C28A 121.7(7) . .
N4A C29A H29A 119.1 . .
C28A C29A H29A 119.1 . .
O4A C30A H30A 109.0 . .
O4A C30A H30B 109.0 . .
O4A C30A C31A 112.7(6) . .
H30A C30A H30B 107.8 . .
C31A C30A H30A 109.0 . .
C31A C30A H30B 109.0 . .
O4B C30B H30C 109.1 . .
O4B C30B H30D 109.1 . .
O4B C30B C31B 112.7(18) . .
H30C C30B H30D 107.8 . .
C31B C30B H30C 109.1 . .
C31B C30B H30D 109.1 . .
C32A C31A C30A 121.4(6) . .
C36A C31A C30A 120.6(7) . .
C36A C31A C32A 117.9(7) . .
C31A C32A H32A 119.3 . .
C31A C32A C33A 121.4(8) . .
C33A C32A H32A 119.3 . .
C32A C33A H33A 120.1 . .
C34A C33A C32A 119.9(11) . .
C34A C33A H33A 120.1 . .
C33A C34A H34A 120.2 . .
C35A C34A C33A 119.6(9) . .
C35A C34A H34A 120.2 . .
C34A C35A H35A 120.1 . .
C34A C35A C36A 119.8(9) . .
C36A C35A H35A 120.1 . .
C36B C35B H35B 120.0 . .
C36B C35B C34B 120.0 . .
C34B C35B H35B 120.0 . .
C35B C36B H36B 120.0 . .
C35B C36B C31B 120.0 . .
C31B C36B H36B 120.0 . .
C36B C31B C30B 119.7(16) . .
C32B C31B C30B 120.3(16) . .
C32B C31B C36B 120.0 . .
C31B C32B H32B 120.0 . .
C33B C32B C31B 120.0 . .
C33B C32B H32B 120.0 . .
C32B C33B H33B 120.0 . .
C32B C33B C34B 120.0 . .
C34B C33B H33B 120.0 . .
C35B C34B H34B 120.0 . .
C33B C34B C35B 120.0 . .
C33B C34B H34B 120.0 . .
C31A C36A C35A 121.4(9) . .
C31A C36A H36A 119.3 . .
C35A C36A H36A 119.3 . .
O1 Fe1 O2 95.11(15) . .
O1 Fe1 O2 101.72(15) . 3_656
O1 Fe1 N1 86.35(16) . .
O1 Fe1 N2 159.92(16) . .
O2 Fe1 O2 81.55(15) . 3_656
O2 Fe1 N1 155.76(16) . .
O2 Fe1 N1 121.93(16) 3_656 .
O2 Fe1 N2 97.00(15) 3_656 .
O2 Fe1 N2 94.77(16) . .
N1 Fe1 N2 77.55(17) . .
C2 O1 Fe1 131.1(3) . .
Fe1 O2 Fe1 98.45(15) . 3_656
C12 O2 Fe1 119.0(3) . .
C12 O2 Fe1 118.7(3) . 3_656
C4 N1 Fe1 128.1(4) . .
C4 N1 C6 115.7(4) . .
C6 N1 Fe1 115.9(3) . .
C7 N2 Fe1 115.5(4) . .
C7 N2 C11 117.6(5) . .
C11 N2 Fe1 126.3(4) . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
O1 C2 C1 115.0(5) . .
O1 C2 C3 124.7(5) . .
C3 C2 C1 120.3(5) . .
C2 C3 H3 116.9 . .
C2 C3 C4 126.3(5) . .
C4 C3 H3 116.9 . .
N1 C4 C3 122.4(5) . .
N1 C4 C5 121.9(5) . .
C3 C4 C5 115.7(5) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N1 C6 H6A 109.0 . .
N1 C6 H6B 109.0 . .
N1 C6 C7 112.8(4) . .
H6A C6 H6B 107.8 . .
C7 C6 H6A 109.0 . .
C7 C6 H6B 109.0 . .
N2 C7 C6 117.1(5) . .
N2 C7 C8 122.2(5) . .
C8 C7 C6 120.7(5) . .
C7 C8 H8 120.1 . .
C9 C8 C7 119.7(6) . .
C9 C8 H8 120.1 . .
C8 C9 H9 120.7 . .
C8 C9 C10 118.5(6) . .
C10 C9 H9 120.7 . .
C9 C10 H10 120.6 . .
C11 C10 C9 118.8(6) . .
C11 C10 H10 120.6 . .
N2 C11 C10 123.1(5) . .
N2 C11 H11 118.4 . .
C10 C11 H11 118.4 . .
O2 C12 H12A 109.0 . .
O2 C12 H12B 109.0 . .
O2 C12 C13 112.9(4) . .
H12A C12 H12B 107.8 . .
C13 C12 H12A 109.0 . .
C13 C12 H12B 109.0 . .
C14 C13 C12 119.9(5) . .
C18 C13 C12 121.4(5) . .
C18 C13 C14 118.7(5) . .
C13 C14 H14 119.4 . .
C15 C14 C13 121.1(7) . .
C15 C14 H14 119.4 . .
C14 C15 H15 120.2 . .
C16 C15 C14 119.5(7) . .
C16 C15 H15 120.2 . .
C15 C16 H16 119.6 . .
C15 C16 C17 120.7(7) . .
C17 C16 H16 119.6 . .
C16 C17 H17 120.0 . .
C16 C17 C18 120.0(7) . .
C18 C17 H17 120.0 . .
C13 C18 C17 119.9(6) . .
C13 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe2A O3A 1.995(5) .
Fe2A O4A 2.018(5) .
Fe2A O4A 2.045(5) 3_566
Fe2A N3A 2.091(6) .
Fe2A N4A 2.176(6) .
Fe2B O3B 1.985(15) .
Fe2B O4B 2.060(15) .
Fe2B O4B 2.067(15) 3_766
Fe2B N3B 2.132(19) .
Fe2B N4B 2.141(11) .
O3A C20A 1.285(9) .
O3B C20B 1.33(3) .
O4A Fe2A 2.045(5) 3_566
O4A C30A 1.410(8) .
O4B Fe2B 2.067(14) 3_766
O4B C30B 1.40(3) .
N3A C22A 1.320(9) .
N3A C24A 1.447(10) .
N3B C22B 1.31(3) .
N3B C24B 1.53(3) .
N4A C25A 1.333(9) .
N4A C29A 1.327(9) .
N4B C25B 1.3900 .
N4B C29B 1.3900 .
C25B C26B 1.3900 .
C25B C24B 1.42(3) .
C26B H26B 0.9300 .
C26B C27B 1.3900 .
C27B H27B 0.9300 .
C27B C28B 1.3900 .
C28B H28B 0.9300 .
C28B C29B 1.3900 .
C29B H29B 0.9300 .
C19A H19A 0.9600 .
C19A H19B 0.9600 .
C19A H19C 0.9600 .
C19A C20A 1.524(10) .
C19B H19D 0.9600 .
C19B H19E 0.9600 .
C19B H19F 0.9600 .
C19B C20B 1.53(3) .
C20A C21A 1.365(10) .
C20B C21B 1.37(3) .
C21A H21A 0.9300 .
C21A C22A 1.420(10) .
C21B H21B 0.9300 .
C21B C22B 1.44(3) .
C22A C23 1.497(9) .
C22B C23 1.601(15) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C23 H23D 0.9600 .
C23 H23E 0.9600 .
C23 H23F 0.9600 .
C24A H24A 0.9700 .
C24A H24B 0.9700 .
C24A C25A 1.502(12) .
C24B H24C 0.9700 .
C24B H24D 0.9700 .
C25A C26A 1.416(11) .
C26A H26A 0.9300 .
C26A C27A 1.389(16) .
C27A H27A 0.9300 .
C27A C28A 1.367(17) .
C28A H28A 0.9300 .
C28A C29A 1.410(10) .
C29A H29A 0.9300 .
C30A H30A 0.9700 .
C30A H30B 0.9700 .
C30A C31A 1.511(10) .
C30B H30C 0.9700 .
C30B H30D 0.9700 .
C30B C31B 1.52(3) .
C31A C32A 1.385(11) .
C31A C36A 1.379(10) .
C32A H32A 0.9300 .
C32A C33A 1.397(11) .
C33A H33A 0.9300 .
C33A C34A 1.380(13) .
C34A H34A 0.9300 .
C34A C35A 1.380(18) .
C35A H35A 0.9300 .
C35A C36A 1.401(11) .
C35B H35B 0.9300 .
C35B C36B 1.3900 .
C35B C34B 1.3900 .
C36B H36B 0.9300 .
C36B C31B 1.3900 .
C31B C32B 1.3900 .
C32B H32B 0.9300 .
C32B C33B 1.3900 .
C33B H33B 0.9300 .
C33B C34B 1.3900 .
C34B H34B 0.9300 .
C36A H36A 0.9300 .
Fe1 O1 1.994(4) .
Fe1 O2 2.047(4) .
Fe1 O2 2.061(4) 3_656
Fe1 N1 2.102(4) .
Fe1 N2 2.171(5) .
O1 C2 1.293(6) .
O2 Fe1 2.061(4) 3_656
O2 C12 1.416(6) .
N1 C4 1.312(7) .
N1 C6 1.462(6) .
N2 C7 1.348(7) .
N2 C11 1.352(7) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C1 C2 1.519(8) .
C2 C3 1.372(7) .
C3 H3 0.9300 .
C3 C4 1.427(8) .
C4 C5 1.504(7) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C6 C7 1.490(8) .
C7 C8 1.394(8) .
C8 H8 0.9300 .
C8 C9 1.368(9) .
C9 H9 0.9300 .
C9 C10 1.402(8) .
C10 H10 0.9300 .
C10 C11 1.375(8) .
C11 H11 0.9300 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.509(7) .
C13 C14 1.386(8) .
C13 C18 1.381(8) .
C14 H14 0.9300 .
C14 C15 1.386(9) .
C15 H15 0.9300 .
C15 C16 1.365(12) .
C16 H16 0.9300 .
C16 C17 1.366(11) .
C17 H17 0.9300 .
C17 C18 1.406(8) .
C18 H18 0.9300 .
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
Fe2A O3A C20A C19A 168.9(5) .
Fe2A O3A C20A C21A -11.0(11) .
Fe2A O4A C30A C31A 102.9(7) 3_566
Fe2A O4A C30A C31A -126.5(6) .
Fe2A N3A C22A C21A 7.2(10) .
Fe2A N3A C22A C23 -175.2(5) .
Fe2A N3A C24A C25A -3.3(9) .
Fe2A N4A C25A C24A 2.9(8) .
Fe2A N4A C25A C26A -179.0(6) .
Fe2A N4A C29A C28A 177.9(5) .
Fe2B O3B C20B C19B -163.0(15) .
Fe2B O3B C20B C21B 10(3) .
Fe2B O4B C30B C31B -168.1(10) 3_766
Fe2B O4B C30B C31B 66.7(19) .
Fe2B N3B C22B C21B -16(3) .
Fe2B N3B C22B C23 163.3(11) .
Fe2B N3B C24B C25B 11(3) .
Fe2B N4B C25B C26B 177.6(10) .
Fe2B N4B C25B C24B 3(2) .
Fe2B N4B C29B C28B -177.4(11) .
O3A C20A C21A C22A -6.1(12) .
O3B C20B C21B C22B -3(4) .
O4A C30A C31A C32A 142.9(7) .
O4A C30A C31A C36A -40.5(10) .
O4B C30B C31B C36B -147.0(17) .
O4B C30B C31B C32B 34.0(18) .
N3A C24A C25A N4A 0.2(10) .
N3A C24A C25A C26A -177.9(7) .
N4A C25A C26A C27A 1.1(13) .
N4B C25B C26B C27B 0.0 .
N4B C25B C24B N3B -9(3) .
C25B N4B C29B C28B 0.0 .
C25B C26B C27B C28B 0.0 .
C26B C25B C24B N3B 176.6(14) .
C26B C27B C28B C29B 0.0 .
C27B C28B C29B N4B 0.0 .
C29B N4B C25B C26B 0.0 .
C29B N4B C25B C24B -174.5(19) .
C19A C20A C21A C22A 173.9(7) .
C19B C20B C21B C22B 170(2) .
C20A C21A C22A N3A 7.6(12) .
C20A C21A C22A C23 -170.2(7) .
C20B C21B C22B N3B 5(3) .
C20B C21B C22B C23 -173.7(19) .
C22A N3A C24A C25A 179.9(6) .
C22B N3B C24B C25B 179(2) .
C24A N3A C22A C21A -176.3(7) .
C24A N3A C22A C23 1.3(10) .
C24A C25A C26A C27A 179.2(8) .
C24B N3B C22B C21B 178.0(19) .
C24B N3B C22B C23 -3(3) .
C24B C25B C26B C27B 174(2) .
C25A N4A C29A C28A -0.3(11) .
C25A C26A C27A C28A -0.7(14) .
C26A C27A C28A C29A -0.2(13) .
C27A C28A C29A N4A 0.7(12) .
C29A N4A C25A C24A -178.8(7) .
C29A N4A C25A C26A -0.6(11) .
C30A C31A C32A C33A 175.9(8) .
C30A C31A C36A C35A -174.8(8) .
C30B C31B C32B C33B 179.0(8) .
C31A C32A C33A C34A -1.2(13) .
C32A C31A C36A C35A 1.9(12) .
C32A C33A C34A C35A 1.9(13) .
C33A C34A C35A C36A -0.7(13) .
C34A C35A C36A C31A -1.2(13) .
C35B C36B C31B C30B -179.0(8) .
C35B C36B C31B C32B 0.0 .
C36B C35B C34B C33B 0.0 .
C36B C31B C32B C33B 0.0 .
C31B C32B C33B C34B 0.0 .
C32B C33B C34B C35B 0.0 .
C34B C35B C36B C31B 0.0 .
C36A C31A C32A C33A -0.7(12) .
Fe1 O1 C2 C1 -173.6(4) .
Fe1 O1 C2 C3 5.9(9) .
Fe1 O2 C12 C13 -53.9(5) 3_656
Fe1 O2 C12 C13 -173.6(3) .
Fe1 N1 C4 C3 -6.2(8) .
Fe1 N1 C4 C5 173.9(4) .
Fe1 N1 C6 C7 5.6(6) .
Fe1 N2 C7 C6 -9.4(6) .
Fe1 N2 C7 C8 170.9(4) .
Fe1 N2 C11 C10 -168.7(4) .
O1 C2 C3 C4 3.1(9) .
O2 C12 C13 C14 145.9(5) .
O2 C12 C13 C18 -35.5(7) .
N1 C6 C7 N2 2.7(7) .
N1 C6 C7 C8 -177.6(5) .
N2 C7 C8 C9 -1.3(9) .
C1 C2 C3 C4 -177.3(5) .
C2 C3 C4 N1 -2.6(9) .
C2 C3 C4 C5 177.3(5) .
C4 N1 C6 C7 -179.5(5) .
C6 N1 C4 C3 179.7(5) .
C6 N1 C4 C5 -0.2(7) .
C6 C7 C8 C9 179.0(5) .
C7 N2 C11 C10 1.9(8) .
C7 C8 C9 C10 2.2(9) .
C8 C9 C10 C11 -1.2(9) .
C9 C10 C11 N2 -0.9(9) .
C11 N2 C7 C6 179.0(5) .
C11 N2 C7 C8 -0.8(8) .
C12 C13 C14 C15 176.8(6) .
C12 C13 C18 C17 -177.6(5) .
C13 C14 C15 C16 0.5(12) .
C14 C13 C18 C17 1.0(9) .
C14 C15 C16 C17 1.8(12) .
C15 C16 C17 C18 -2.6(11) .
C16 C17 C18 C13 1.2(10) .
C18 C13 C14 C15 -1.9(10) .
