#------------------------------------------------------------------------------
#$Date: 2017-09-13 04:34:10 +0300 (Wed, 13 Sep 2017) $
#$Revision: 200802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/71/1547134.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_1547134
loop_
_publ_author_name
'Patra, Ranjan'
'Coin, Guillaume'
'Castro, Ludovic'
'Dubourdeaux, Patrick'
'Clémancey, Martin'
'Pécaut, Jacques'
'Lebrun, Colette'
'Maldivi, Pascale'
'Latour, Jean-Marc'
_publ_section_title
;
 Rational design of Fe catalysts for olefin aziridination through
 DFT-based mechanistic analysis
;
_journal_name_full               'Catal. Sci. Technol.'
_journal_paper_doi               10.1039/C7CY01283G
_journal_year                    2017
_chemical_formula_moiety
'C30 H24 Cl4 Fe N4 O2, C4 H8 O, 0.25(C6.44 H14.44 O0.44)'
_chemical_formula_sum            'C35.61 H35.61 Cl4 Fe N4 O3.11'
_chemical_formula_weight         767.08
_chemical_name_systematic
(Bis-(4,6-dichlorophenolato)-2-methylpyridine)amine)iron(II)-bis-pyridine
_chemical_properties_physical    ', Air-sensitive'
_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   mixed
_audit_creation_date             2017-03-23
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2017-06-13 deposited with the CCDC.
2017-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.213(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.042(3)
_cell_length_b                   10.5667(9)
_cell_length_c                   28.273(3)
_cell_measurement_reflns_used    4473
_cell_measurement_temperature    149(1)
_cell_measurement_theta_max      25.7090
_cell_measurement_theta_min      3.2030
_cell_volume                     7119.1(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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
;
SUPERFLIP program (Palatinus, L. & Chapuis, G. J. Appl. Cryst., 2007,
 40, 786-790)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9653
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -22.00   68.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -0.6250   57.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00  100.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -       55.5052  -19.0000   90.0000 117

#__ type_ start__ end____ width___ exp.time_
  3 omega  -16.00   97.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -       55.5052  -99.0000  -60.0000 113

#__ type_ start__ end____ width___ exp.time_
  4 omega   26.00  125.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -       55.5052   77.0000 -120.0000 99

#__ type_ start__ end____ width___ exp.time_
  5 omega -118.00  -95.00   1.0000  110.0000
omega____ theta____ kappa____ phi______ frames
    -      -56.7552  -99.0000  -90.0000 23
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0058000000
_diffrn_orient_matrix_UB_12      0.0054030000
_diffrn_orient_matrix_UB_13      0.0218762000
_diffrn_orient_matrix_UB_21      -0.0290262000
_diffrn_orient_matrix_UB_22      0.0066536000
_diffrn_orient_matrix_UB_23      -0.0182344000
_diffrn_orient_matrix_UB_31      -0.0033938000
_diffrn_orient_matrix_UB_32      -0.0665549000
_diffrn_orient_matrix_UB_33      -0.0000115000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1725
_diffrn_reflns_av_unetI/netI     0.1757
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            44150
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.094
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.533
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       needle
_exptl_crystal_F_000             3169
_exptl_crystal_size_max          0.9185
_exptl_crystal_size_mid          0.1311
_exptl_crystal_size_min          0.0689
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         14374
_refine_ls_number_restraints     181
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_gt           0.0877
_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)+(0.1034P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2009
_refine_ls_wR_factor_ref         0.2240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7487
_reflns_number_total             14374
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cy01283g2.cif
_cod_data_source_block           rp21
_cod_original_cell_volume        7119.0(15)
_cod_database_code               1547134
_chemical_oxdiff_formula         'Fe O2 Cl4 N3 C30 H30'
_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 98.39
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C71-C74B
 2.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O62B \\sim C65B \\sim C67 \\sim O62 \\sim C68 \\sim C67B \\sim C68B \\sim C66
\\sim C66B \\sim C65: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02
O71B \\sim C71 \\sim C72 \\sim C73 \\sim C73B \\sim C74B: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O61) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Sof(O62)=Sof(C65)=Sof(H5AA)=Sof(H6AA)=Sof(C66)=Sof(H7AA)=Sof(H8AA)=Sof(C67)=
 Sof(H9AA)=Sof(H0BA)=Sof(C68)=Sof(H1BA)=Sof(H2BA)=1-FVAR(1)
 Sof(O62B)=Sof(C65B)=Sof(H3BA)=Sof(H4BA)=Sof(C66B)=Sof(H5BA)=Sof(H6BA)=
 Sof(C67B)=Sof(H7BA)=Sof(H8BA)=Sof(C68B)=Sof(H9BA)=Sof(H0CA)=FVAR(1)
 Sof(H4CA)=Sof(H5CA)=Sof(H8CA)=Sof(H9CA)=Sof(O71B)=Sof(C74B)=Sof(H2DA)=
 Sof(H3DA)=Sof(C73B)=Sof(H4DA)=Sof(H5DA)=1-FVAR(2)
 Sof(H1CA)=Sof(H2CA)=Sof(H3CA)=Sof(H6CA)=Sof(H7CA)=Sof(C73)=Sof(H0DA)=
 Sof(H1DA)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C8(HD,HE), C15(HH,HI), C31(H31A,H31B), C38(H38A,H38B), C45(H45A,H45B), C61(HX,
 HY), C62(HZ,H0AA), C63(H1AA,H2AA), C64(H3AA,H4AA), C65(H5AA,H6AA), C66(H7AA,
 H8AA), C67(H9AA,H0BA), C68(H1BA,H2BA), C65B(H3BA,H4BA), C66B(H5BA,H6BA),
 C67B(H7BA,H8BA), C68B(H9BA,H0CA), C71(H4CA,H5CA), C72(H6CA,H7CA), C72(H8CA,
 H9CA), C73(H0DA,H1DA), C74B(H2DA,H3DA), C73B(H4DA,H5DA)
5.b Aromatic/amide H refined with riding coordinates:
 C3(HB), C5(HC), C10(HF), C12(HG), C17(HJ), C18(HK), C19(HL), C20(HM), C21(HN),
  C22(HO), C23(HP), C24(HQ), C25(HR), C26(HS), C27(HT), C28(HU), C29(HV),
 C30(HW), C33(H33), C35(H35), C40(H40), C42(H42), C47(H47), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
  C58(H58), C59(H59), C60(H60)
5.c Idealised Me refined as rotating group:
 C71(H1CA,H2CA,H3CA)
;
_shelx_shelxl_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.08338(4) 0.71844(9) 0.22535(4) 0.0183(2) Uani 1 1 d . . . . .
Cl1 Cl 0.35941(7) 1.0491(2) 0.34018(8) 0.0426(5) Uani 1 1 d . . . . .
Cl2 Cl 0.17118(7) 1.04296(15) 0.36027(6) 0.0236(3) Uani 1 1 d . . . . .
Cl3 Cl -0.02059(8) 0.69480(18) -0.05460(7) 0.0355(4) Uani 1 1 d . . . . .
Cl4 Cl -0.08249(7) 0.56808(18) 0.09414(7) 0.0311(4) Uani 1 1 d . . . . .
O1 O 0.13426(17) 0.8510(4) 0.27723(18) 0.0219(10) Uani 1 1 d . . . . .
O2 O 0.03919(18) 0.5858(4) 0.16933(17) 0.0211(10) Uani 1 1 d . . . . .
N1 N 0.1364(2) 0.7480(5) 0.1844(2) 0.0201(12) Uani 1 1 d . . . . .
N2 N 0.0343(2) 0.8590(5) 0.1623(2) 0.0193(11) Uani 1 1 d . U . . .
N3 N 0.0287(2) 0.7152(5) 0.2620(2) 0.0193(11) Uani 1 1 d . . . . .
N4 N 0.1319(2) 0.5682(5) 0.2838(2) 0.0230(12) Uani 1 1 d . . . . .
C1 C 0.1961(3) 0.7453(7) 0.2244(3) 0.0269(16) Uani 1 1 d . . . . .
H H 0.195(3) 0.656(7) 0.245(3) 0.032 Uiso 1 1 d R . . . .
HA H 0.217(3) 0.745(7) 0.207(3) 0.032 Uiso 1 1 d R . . . .
C2 C 0.2161(2) 0.8505(6) 0.2649(2) 0.0188(13) Uani 1 1 d . . . . .
C3 C 0.2691(3) 0.9017(7) 0.2804(3) 0.0245(15) Uani 1 1 d . . . . .
HB H 0.289820 0.873786 0.263043 0.029 Uiso 1 1 calc R . . . .
C4 C 0.2923(3) 0.9917(7) 0.3204(3) 0.0266(15) Uani 1 1 d . . . . .
C5 C 0.2614(3) 1.0376(6) 0.3444(2) 0.0208(14) Uani 1 1 d . . . . .
HC H 0.276238 1.102312 0.370832 0.025 Uiso 1 1 calc R . . . .
C6 C 0.2099(3) 0.9886(6) 0.3295(3) 0.0207(14) Uani 1 1 d . . . . .
C7 C 0.1832(2) 0.8939(6) 0.2891(2) 0.0156(12) Uani 1 1 d . U . . .
C8 C 0.1268(3) 0.6410(7) 0.1461(3) 0.0249(15) Uani 1 1 d . . . . .
HD H 0.137382 0.560311 0.166336 0.030 Uiso 1 1 calc R . . . .
HE H 0.151242 0.652486 0.129218 0.030 Uiso 1 1 calc R . . . .
C9 C 0.0666(3) 0.6334(6) 0.1030(3) 0.0214(14) Uani 1 1 d . . . . .
C10 C 0.0528(3) 0.6588(6) 0.0501(3) 0.0258(15) Uani 1 1 d . . . . .
HF H 0.081373 0.677120 0.040613 0.031 Uiso 1 1 calc R . . . .
C11 C -0.0028(3) 0.6572(6) 0.0113(2) 0.0230(14) Uani 1 1 d . . . . .
C12 C -0.0449(3) 0.6292(6) 0.0246(3) 0.0235(14) Uani 1 1 d . . . . .
HG H -0.083162 0.628431 -0.002225 0.028 Uiso 1 1 calc R . . . .
C13 C -0.0303(3) 0.6026(6) 0.0769(3) 0.0211(14) Uani 1 1 d . . . . .
C14 C 0.0264(3) 0.6050(6) 0.1193(2) 0.0179(13) Uani 1 1 d . . . . .
C15 C 0.1199(3) 0.8696(6) 0.1557(3) 0.0217(14) Uani 1 1 d . . . . .
HH H 0.129972 0.868832 0.126273 0.026 Uiso 1 1 calc R . . . .
HI H 0.141409 0.938500 0.180731 0.026 Uiso 1 1 calc R . . . .
C16 C 0.0581(3) 0.8972(6) 0.1325(2) 0.0186(13) Uani 1 1 d . . . . .
C17 C 0.0282(3) 0.9624(7) 0.0850(3) 0.0294(16) Uani 1 1 d . . . . .
HJ H 0.045591 0.989266 0.064304 0.035 Uiso 1 1 calc R . . . .
C18 C -0.0277(3) 0.9872(7) 0.0684(3) 0.0351(18) Uani 1 1 d . . . . .
HK H -0.048945 1.032303 0.035851 0.042 Uiso 1 1 calc R . . . .
C19 C -0.0534(3) 0.9483(7) 0.0977(3) 0.0292(16) Uani 1 1 d . . . . .
HL H -0.092040 0.963693 0.085974 0.035 Uiso 1 1 calc R . . . .
C20 C -0.0200(3) 0.8855(6) 0.1454(3) 0.0256(15) Uani 1 1 d . . . . .
HM H -0.036434 0.860005 0.167067 0.031 Uiso 1 1 calc R . . . .
C21 C 0.0370(3) 0.7923(6) 0.3031(3) 0.0240(14) Uani 1 1 d . . . . .
HN H 0.066057 0.853628 0.314791 0.029 Uiso 1 1 calc R . . . .
C22 C 0.0042(3) 0.7845(7) 0.3288(3) 0.0269(15) Uani 1 1 d . . . . .
HO H 0.010600 0.840677 0.357399 0.032 Uiso 1 1 calc R . . . .
C23 C -0.0375(3) 0.6955(6) 0.3128(3) 0.0253(15) Uani 1 1 d . . . . .
HP H -0.059629 0.687882 0.330604 0.030 Uiso 1 1 calc R . . . .
C24 C -0.0467(3) 0.6168(7) 0.2703(3) 0.0271(16) Uani 1 1 d . . . . .
HQ H -0.075810 0.555378 0.257946 0.033 Uiso 1 1 calc R . . . .
C25 C -0.0127(3) 0.6293(6) 0.2462(3) 0.0223(14) Uani 1 1 d . . . . .
HR H -0.018961 0.574771 0.217141 0.027 Uiso 1 1 calc R . . . .
C26 C 0.1617(3) 0.5936(7) 0.3358(3) 0.0289(16) Uani 1 1 d . . . . .
HS H 0.165923 0.679701 0.346629 0.035 Uiso 1 1 calc R . . . .
C27 C 0.1872(3) 0.5021(7) 0.3754(3) 0.0373(19) Uani 1 1 d . . . . .
HT H 0.209866 0.525813 0.411853 0.045 Uiso 1 1 calc R . . . .
C28 C 0.1790(3) 0.3782(7) 0.3609(3) 0.0345(18) Uani 1 1 d . . . . .
HU H 0.194626 0.313039 0.387010 0.041 Uiso 1 1 calc R . . . .
C29 C 0.1477(4) 0.3500(8) 0.3076(3) 0.045(2) Uani 1 1 d . . . . .
HV H 0.142090 0.264265 0.296069 0.053 Uiso 1 1 calc R . . . .
C30 C 0.1243(3) 0.4462(7) 0.2706(3) 0.0368(19) Uani 1 1 d . . . . .
HW H 0.101610 0.424339 0.233981 0.044 Uiso 1 1 calc R . . . .
Fe2 Fe 0.34832(4) 0.65618(9) 0.55475(4) 0.0217(2) Uani 1 1 d . . . . .
Cl31 Cl 0.31414(9) 0.5248(2) 0.28400(7) 0.0466(5) Uani 1 1 d . . . . .
Cl32 Cl 0.33082(8) 0.27781(18) 0.45731(8) 0.0368(4) Uani 1 1 d . . . . .
Cl33 Cl 0.19866(8) 1.24377(19) 0.51537(9) 0.0433(5) Uani 1 1 d . . . . .
Cl34 Cl 0.28251(9) 0.8632(2) 0.65888(8) 0.0472(5) Uani 1 1 d . . . . .
O31 O 0.35472(19) 0.5251(4) 0.50664(17) 0.0248(10) Uani 1 1 d . . . . .
O32 O 0.34541(19) 0.8001(4) 0.60083(18) 0.0252(10) Uani 1 1 d . . . . .
N31 N 0.3272(2) 0.7961(5) 0.4870(2) 0.0235(12) Uani 1 1 d . . . . .
N32 N 0.2549(2) 0.6630(5) 0.5139(2) 0.0212(12) Uani 1 1 d . . . . .
N33 N 0.3550(2) 0.5056(6) 0.6109(2) 0.0265(13) Uani 1 1 d . . . . .
N34 N 0.4418(2) 0.6765(5) 0.5982(2) 0.0261(13) Uani 1 1 d . . . . .
C31 C 0.3621(3) 0.7661(6) 0.4606(3) 0.0269(15) Uani 1 1 d . . . . .
H31A H 0.402042 0.764406 0.488313 0.032 Uiso 1 1 calc R . . . .
H31B H 0.357642 0.835034 0.435141 0.032 Uiso 1 1 calc R . . . .
C32 C 0.3482(3) 0.6425(7) 0.4307(3) 0.0252(15) Uani 1 1 d . . . . .
C33 C 0.3375(3) 0.6388(7) 0.3777(3) 0.0304(16) Uani 1 1 d . . . . .
H33 H 0.337974 0.715056 0.360186 0.036 Uiso 1 1 calc R . . . .
C34 C 0.3262(3) 0.5264(7) 0.3503(3) 0.0295(17) Uani 1 1 d . . . . .
C35 C 0.3246(3) 0.4141(7) 0.3745(3) 0.0296(16) Uani 1 1 d . . . . .
H35 H 0.316626 0.336339 0.355482 0.036 Uiso 1 1 calc R . . . .
C36 C 0.3347(3) 0.4183(7) 0.4271(3) 0.0250(15) Uani 1 1 d . . . . .
C37 C 0.3462(3) 0.5294(7) 0.4571(3) 0.0250(15) Uani 1 1 d . . . . .
C38 C 0.3431(3) 0.9233(6) 0.5110(3) 0.0218(14) Uani 1 1 d . . . . .
H38A H 0.338475 0.984625 0.482701 0.026 Uiso 1 1 calc R . . . .
H38B H 0.383152 0.922859 0.538293 0.026 Uiso 1 1 calc R . . . .
C39 C 0.3085(3) 0.9658(7) 0.5367(3) 0.0266(15) Uani 1 1 d . . . . .
C40 C 0.2722(3) 1.0702(7) 0.5163(3) 0.0275(16) Uani 1 1 d . . . . .
H40 H 0.269351 1.113523 0.485701 0.033 Uiso 1 1 calc R . . . .
C41 C 0.2413(3) 1.1100(7) 0.5399(3) 0.0313(17) Uani 1 1 d . . . . .
C42 C 0.2437(3) 1.0474(7) 0.5842(3) 0.0338(17) Uani 1 1 d . . . . .
H42 H 0.221815 1.074679 0.600474 0.041 Uiso 1 1 calc R . . . .
C43 C 0.2789(3) 0.9446(7) 0.6036(3) 0.0307(17) Uani 1 1 d . . . . .
C44 C 0.3128(3) 0.8975(7) 0.5819(3) 0.0242(15) Uani 1 1 d . . . . .
C45 C 0.2669(3) 0.7903(7) 0.4481(3) 0.0228(14) Uani 1 1 d . . . . .
H45A H 0.261492 0.731343 0.418777 0.027 Uiso 1 1 calc R . . . .
H45B H 0.254283 0.875185 0.432024 0.027 Uiso 1 1 calc R . . . .
C46 C 0.2303(3) 0.7469(6) 0.4730(3) 0.0205(14) Uani 1 1 d . . . . .
C47 C 0.1762(3) 0.7878(7) 0.4543(3) 0.0285(16) Uani 1 1 d . . . . .
H47 H 0.160631 0.848615 0.426228 0.034 Uiso 1 1 calc R . . . .
C48 C 0.1449(3) 0.7402(7) 0.4764(3) 0.0331(17) Uani 1 1 d . . . . .
H48 H 0.107036 0.766064 0.463454 0.040 Uiso 1 1 calc R . . . .
C49 C 0.1690(3) 0.6538(8) 0.5177(3) 0.0333(17) Uani 1 1 d . . . . .
H49 H 0.148102 0.619277 0.533862 0.040 Uiso 1 1 calc R . . . .
C50 C 0.2237(3) 0.6191(7) 0.5350(3) 0.0283(16) Uani 1 1 d . . . . .
H50 H 0.240174 0.560288 0.563757 0.034 Uiso 1 1 calc R . . . .
C51 C 0.3536(3) 0.3854(7) 0.5981(3) 0.0311(17) Uani 1 1 d . . . . .
H51 H 0.349072 0.364318 0.563625 0.037 Uiso 1 1 calc R . . . .
C52 C 0.3586(3) 0.2860(8) 0.6339(3) 0.0374(18) Uani 1 1 d . . . . .
H52 H 0.356271 0.199944 0.623244 0.045 Uiso 1 1 calc R . . . .
C53 C 0.3667(3) 0.3172(9) 0.6840(3) 0.043(2) Uani 1 1 d . . . . .
H53 H 0.370862 0.252941 0.709132 0.052 Uiso 1 1 calc R . . . .
C54 C 0.3689(3) 0.4435(9) 0.6976(3) 0.043(2) Uani 1 1 d . . . . .
H54 H 0.374249 0.467187 0.732145 0.051 Uiso 1 1 calc R . . . .
C55 C 0.3631(3) 0.5352(8) 0.6602(3) 0.0327(17) Uani 1 1 d . . . . .
H55 H 0.364954 0.621925 0.669763 0.039 Uiso 1 1 calc R . . . .
C56 C 0.4740(3) 0.5869(7) 0.5939(3) 0.0349(18) Uani 1 1 d . . . . .
H56 H 0.456319 0.517730 0.570461 0.042 Uiso 1 1 calc R . . . .
C57 C 0.5326(3) 0.5894(8) 0.6222(4) 0.046(2) Uani 1 1 d . . . . .
H57 H 0.554149 0.523733 0.617831 0.055 Uiso 1 1 calc R . . . .
C58 C 0.5583(3) 0.6879(8) 0.6562(4) 0.045(2) Uani 1 1 d . . . . .
H58 H 0.598081 0.690979 0.676318 0.054 Uiso 1 1 calc R . . . .
C59 C 0.5264(3) 0.7823(9) 0.6612(3) 0.042(2) Uani 1 1 d . . . . .
H59 H 0.543459 0.853096 0.683864 0.051 Uiso 1 1 calc R . . . .
C60 C 0.4693(3) 0.7717(8) 0.6325(3) 0.0357(18) Uani 1 1 d . . . . .
H60 H 0.447330 0.836016 0.637017 0.043 Uiso 1 1 calc R . . . .
O61 O 0.1486(4) 0.3116(10) 0.6658(4) 0.098(3) Uani 1 1 d . U . . .
C61 C 0.1994(6) 0.2705(15) 0.7137(5) 0.093(4) Uani 1 1 d . . . . .
HX H 0.195471 0.181285 0.722125 0.111 Uiso 1 1 calc R . . . .
HY H 0.205589 0.323498 0.744877 0.111 Uiso 1 1 calc R . . . .
C62 C 0.2481(4) 0.2835(12) 0.7022(4) 0.068(3) Uani 1 1 d . . . . .
HZ H 0.279880 0.328567 0.731594 0.082 Uiso 1 1 calc R . . . .
H0AA H 0.261113 0.199861 0.696731 0.082 Uiso 1 1 calc R . . . .
C63 C 0.2232(4) 0.3595(11) 0.6517(4) 0.061(3) Uani 1 1 d . . . . .
H1AA H 0.240959 0.338617 0.629128 0.073 Uiso 1 1 calc R . . . .
H2AA H 0.227327 0.451310 0.659657 0.073 Uiso 1 1 calc R . . . .
C64 C 0.1616(4) 0.3207(12) 0.6244(5) 0.071(3) Uani 1 1 d . . . . .
H3AA H 0.138052 0.385220 0.597928 0.086 Uiso 1 1 calc R . . . .
H4AA H 0.156285 0.238361 0.605816 0.086 Uiso 1 1 calc R . . . .
O62 O 0.4520(9) 0.629(2) 0.7951(8) 0.108(4) Uani 0.566(10) 1 d . U P A 2
C65 C 0.4934(16) 0.670(4) 0.7804(15) 0.103(4) Uani 0.566(10) 1 d . U P A 2
H5AA H 0.483716 0.642968 0.743574 0.124 Uiso 0.566(10) 1 calc R . P A 2
H6AA H 0.531017 0.637225 0.805690 0.124 Uiso 0.566(10) 1 calc R . P A 2
C66 C 0.4915(12) 0.822(3) 0.7841(13) 0.106(5) Uani 0.566(10) 1 d . U P A 2
H7AA H 0.512171 0.851051 0.821798 0.127 Uiso 0.566(10) 1 calc R . P A 2
H8AA H 0.507276 0.863045 0.762826 0.127 Uiso 0.566(10) 1 calc R . P A 2
C67 C 0.4318(10) 0.846(3) 0.7615(11) 0.098(4) Uani 0.566(10) 1 d . U P A 2
H9AA H 0.412242 0.839262 0.721900 0.118 Uiso 0.566(10) 1 calc R . P A 2
H0BA H 0.424223 0.930164 0.772250 0.118 Uiso 0.566(10) 1 calc R . P A 2
C68 C 0.4158(11) 0.738(2) 0.7880(11) 0.097(4) Uani 0.566(10) 1 d . U P A 2
H1BA H 0.420387 0.765455 0.823276 0.117 Uiso 0.566(10) 1 calc R . P A 2
H2BA H 0.376082 0.713836 0.765107 0.117 Uiso 0.566(10) 1 calc R . P A 2
O62B O 0.4875(11) 0.562(3) 0.7999(10) 0.108(4) Uani 0.434(10) 1 d . U P A 1
C65B C 0.494(2) 0.647(5) 0.7623(18) 0.101(5) Uani 0.434(10) 1 d . U P A 1
H3BA H 0.533958 0.654240 0.771993 0.121 Uiso 0.434(10) 1 calc R . P A 1
H4BA H 0.473541 0.611751 0.725569 0.121 Uiso 0.434(10) 1 calc R . P A 1
C66B C 0.4718(17) 0.772(4) 0.7628(16) 0.101(4) Uani 0.434(10) 1 d . U P A 1
H5BA H 0.432411 0.781620 0.734520 0.122 Uiso 0.434(10) 1 calc R . P A 1
H6BA H 0.495042 0.839861 0.759119 0.122 Uiso 0.434(10) 1 calc R . P A 1
C67B C 0.4771(15) 0.770(4) 0.8240(15) 0.106(4) Uani 0.434(10) 1 d . U P A 1
H7BA H 0.505649 0.831871 0.847529 0.127 Uiso 0.434(10) 1 calc R . P A 1
H8BA H 0.440689 0.792353 0.822121 0.127 Uiso 0.434(10) 1 calc R . P A 1
C68B C 0.4938(16) 0.640(4) 0.8454(16) 0.110(5) Uani 0.434(10) 1 d . U P A 1
H9BA H 0.533204 0.639229 0.874306 0.132 Uiso 0.434(10) 1 calc R . P A 1
H0CA H 0.469372 0.608562 0.860016 0.132 Uiso 0.434(10) 1 calc R . P A 1
C71 C 0.5137(5) 0.6988(12) 0.4834(5) 0.075(3) Uani 1 1 d D U . . .
H1CA H 0.532809 0.705902 0.461425 0.113 Uiso 0.778(12) 1 calc GR . P B 1
H2CA H 0.473433 0.685899 0.459945 0.113 Uiso 0.778(12) 1 calc GR . P B 1
H3CA H 0.529030 0.626703 0.507858 0.113 Uiso 0.778(12) 1 calc GR . P B 1
H4CA H 0.550143 0.653951 0.498637 0.090 Uiso 0.222(12) 1 calc R . P B 2
H5CA H 0.487747 0.644706 0.490052 0.090 Uiso 0.222(12) 1 calc R . P B 2
C72 C 0.5226(4) 0.8182(11) 0.5153(5) 0.070(3) Uani 1 1 d . U . . .
H6CA H 0.563457 0.829653 0.538380 0.084 Uiso 0.778(12) 1 calc R . P B 1
H7CA H 0.505710 0.806140 0.539365 0.084 Uiso 0.778(12) 1 calc R . P B 1
H8CA H 0.489727 0.842252 0.519916 0.084 Uiso 0.222(12) 1 calc R . P B 2
H9CA H 0.557112 0.816721 0.550393 0.084 Uiso 0.222(12) 1 calc R . P B 2
C73 C 0.4984(5) 0.9434(13) 0.4829(5) 0.058(3) Uani 0.778(12) 1 d . U P B 1
H0DA H 0.519171 0.963293 0.462924 0.070 Uiso 0.778(12) 1 calc R . P B 1
H1DA H 0.458640 0.929212 0.456263 0.070 Uiso 0.778(12) 1 calc R . P B 1
O71B O 0.4938(15) 0.704(4) 0.4297(15) 0.084(6) Uani 0.222(12) 1 d . U P B 2
C74B C 0.523(2) 0.818(5) 0.4213(16) 0.083(7) Uani 0.222(12) 1 d D U P B 2
H2DA H 0.500024 0.864722 0.387553 0.099 Uiso 0.222(12) 1 calc R . P B 2
H3DA H 0.560510 0.797410 0.424147 0.099 Uiso 0.222(12) 1 calc R . P B 2
C73B C 0.528(2) 0.891(5) 0.476(2) 0.070(5) Uani 0.222(12) 1 d . U P B 2
H4DA H 0.564797 0.934315 0.494197 0.084 Uiso 0.222(12) 1 calc R . P B 2
H5DA H 0.498795 0.957511 0.463903 0.084 Uiso 0.222(12) 1 calc R . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
1 0 -1 0.0345 0.9988 -0.0001 -0.9991 -0.0277 -0.0108 -0.0034
-1 0 1 0.0345 -0.9988 0.0001 0.9991 0.0277 0.0108 0.0034
1 0 1 0.0630 0.9995 -0.0006 0.9982 0.0160 -0.0472 -0.0034
-1 0 -1 0.0680 -0.9995 0.0006 -0.9982 -0.0160 0.0472 0.0034
0 1 0 0.4592 -0.0036 0.9990 0.0091 0.0056 0.0066 -0.0665
0 -1 0 0.4592 0.0036 -0.9990 -0.0091 -0.0056 -0.0066 0.0665
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
O1 Fe1 O2 172.69(18) .
O1 Fe1 N1 84.04(18) .
O1 Fe1 N2 93.57(18) .
O1 Fe1 N3 92.79(18) .
O1 Fe1 N4 89.73(18) .
O2 Fe1 N1 88.73(18) .
O2 Fe1 N2 85.84(18) .
O2 Fe1 N3 94.51(19) .
O2 Fe1 N4 90.57(19) .
N2 Fe1 N1 77.23(19) .
N2 Fe1 N4 175.9(2) .
N3 Fe1 N1 172.5(2) .
N3 Fe1 N2 96.28(19) .
N3 Fe1 N4 86.0(2) .
N4 Fe1 N1 100.7(2) .
C7 O1 Fe1 134.2(4) .
C14 O2 Fe1 119.7(4) .
C1 N1 Fe1 109.7(4) .
C1 N1 C8 107.0(5) .
C1 N1 C15 112.2(5) .
C8 N1 Fe1 109.3(4) .
C15 N1 Fe1 107.7(4) .
C15 N1 C8 110.8(5) .
C16 N2 Fe1 115.0(4) .
C20 N2 Fe1 124.5(4) .
C20 N2 C16 118.8(6) .
C21 N3 Fe1 121.9(4) .
C25 N3 Fe1 120.1(4) .
C25 N3 C21 117.9(5) .
C26 N4 Fe1 121.1(5) .
C26 N4 C30 116.0(6) .
C30 N4 Fe1 121.7(4) .
N1 C1 H 97(4) .
N1 C1 HA 109(5) .
N1 C1 C2 116.1(5) .
H C1 HA 117(6) .
C2 C1 H 109(4) .
C2 C1 HA 109(5) .
C3 C2 C1 118.2(6) .
C3 C2 C7 120.3(6) .
C7 C2 C1 121.4(5) .
C2 C3 HB 119.1 .
C4 C3 C2 121.8(6) .
C4 C3 HB 119.1 .
C3 C4 Cl1 120.5(5) .
C3 C4 C5 119.7(6) .
C5 C4 Cl1 119.8(5) .
C4 C5 HC 120.6 .
C6 C5 C4 118.8(6) .
C6 C5 HC 120.6 .
C5 C6 Cl2 119.4(5) .
C5 C6 C7 124.9(6) .
C7 C6 Cl2 115.7(5) .
O1 C7 C2 124.0(5) .
O1 C7 C6 121.6(6) .
C2 C7 C6 114.4(5) .
N1 C8 HD 109.2 .
N1 C8 HE 109.2 .
N1 C8 C9 112.1(5) .
HD C8 HE 107.9 .
C9 C8 HD 109.2 .
C9 C8 HE 109.2 .
C10 C9 C8 120.0(6) .
C10 C9 C14 122.7(6) .
C14 C9 C8 117.2(6) .
C9 C10 HF 120.3 .
C11 C10 C9 119.5(6) .
C11 C10 HF 120.3 .
C10 C11 Cl3 119.6(5) .
C10 C11 C12 120.9(6) .
C12 C11 Cl3 119.5(5) .
C11 C12 HG 120.6 .
C13 C12 C11 118.8(6) .
C13 C12 HG 120.6 .
C12 C13 Cl4 119.3(5) .
C12 C13 C14 123.2(6) .
C14 C13 Cl4 117.5(5) .
O2 C14 C9 122.7(6) .
O2 C14 C13 122.3(6) .
C9 C14 C13 114.9(6) .
N1 C15 HH 108.9 .
N1 C15 HI 108.9 .
N1 C15 C16 113.2(5) .
HH C15 HI 107.8 .
C16 C15 HH 108.9 .
C16 C15 HI 108.9 .
N2 C16 C15 115.6(5) .
N2 C16 C17 121.8(6) .
C17 C16 C15 122.6(6) .
C16 C17 HJ 121.0 .
C18 C17 C16 118.0(7) .
C18 C17 HJ 121.0 .
C17 C18 HK 119.2 .
C19 C18 C17 121.5(7) .
C19 C18 HK 119.2 .
C18 C19 HL 121.6 .
C18 C19 C20 116.7(6) .
C20 C19 HL 121.6 .
N2 C20 C19 123.1(7) .
N2 C20 HM 118.4 .
C19 C20 HM 118.4 .
N3 C21 HN 119.1 .
N3 C21 C22 121.9(6) .
C22 C21 HN 119.1 .
C21 C22 HO 120.1 .
C23 C22 C21 119.7(7) .
C23 C22 HO 120.1 .
C22 C23 HP 120.6 .
C22 C23 C24 118.9(6) .
C24 C23 HP 120.6 .
C23 C24 HQ 120.6 .
C23 C24 C25 118.8(6) .
C25 C24 HQ 120.6 .
N3 C25 C24 122.9(6) .
N3 C25 HR 118.6 .
C24 C25 HR 118.6 .
N4 C26 HS 117.9 .
N4 C26 C27 124.2(7) .
C27 C26 HS 117.9 .
C26 C27 HT 120.7 .
C28 C27 C26 118.6(7) .
C28 C27 HT 120.7 .
C27 C28 HU 121.0 .
C27 C28 C29 118.1(7) .
C29 C28 HU 121.0 .
C28 C29 HV 120.1 .
C28 C29 C30 119.8(7) .
C30 C29 HV 120.1 .
N4 C30 C29 123.2(7) .
N4 C30 HW 118.4 .
C29 C30 HW 118.4 .
O31 Fe2 O32 174.65(19) .
O31 Fe2 N31 86.86(19) .
O31 Fe2 N32 96.35(19) .
O31 Fe2 N33 89.2(2) .
O31 Fe2 N34 90.1(2) .
O32 Fe2 N31 89.0(2) .
O32 Fe2 N32 86.01(19) .
O32 Fe2 N33 95.4(2) .
O32 Fe2 N34 87.2(2) .
N32 Fe2 N31 76.69(19) .
N32 Fe2 N34 172.4(2) .
N33 Fe2 N31 170.2(2) .
N33 Fe2 N32 94.8(2) .
N33 Fe2 N34 89.2(2) .
N34 Fe2 N31 99.7(2) .
C37 O31 Fe2 132.4(4) .
C44 O32 Fe2 123.8(4) .
C31 N31 Fe2 108.6(4) .
C38 N31 Fe2 107.7(4) .
C38 N31 C31 108.0(5) .
C38 N31 C45 111.0(5) .
C45 N31 Fe2 110.6(4) .
C45 N31 C31 110.9(5) .
C46 N32 Fe2 116.3(4) .
C50 N32 Fe2 124.2(4) .
C50 N32 C46 116.8(6) .
C51 N33 Fe2 121.4(5) .
C51 N33 C55 118.6(6) .
C55 N33 Fe2 119.9(5) .
C56 N34 Fe2 120.0(5) .
C56 N34 C60 115.7(6) .
C60 N34 Fe2 124.2(5) .
N31 C31 H31A 108.6 .
N31 C31 H31B 108.6 .
N31 C31 C32 114.6(5) .
H31A C31 H31B 107.6 .
C32 C31 H31A 108.6 .
C32 C31 H31B 108.6 .
C33 C32 C31 120.0(6) .
C33 C32 C37 120.2(6) .
C37 C32 C31 119.8(6) .
C32 C33 H33 119.6 .
C34 C33 C32 120.8(7) .
C34 C33 H33 119.6 .
C33 C34 Cl31 119.7(6) .
C33 C34 C35 121.0(6) .
C35 C34 Cl31 119.4(6) .
C34 C35 H35 121.0 .
C36 C35 C34 118.0(7) .
C36 C35 H35 121.0 .
C35 C36 Cl32 118.3(6) .
C35 C36 C37 123.7(7) .
C37 C36 Cl32 117.9(5) .
O31 C37 C32 124.0(6) .
O31 C37 C36 119.8(6) .
C36 C37 C32 116.2(6) .
N31 C38 H38A 109.1 .
N31 C38 H38B 109.1 .
N31 C38 C39 112.5(5) .
H38A C38 H38B 107.8 .
C39 C38 H38A 109.1 .
C39 C38 H38B 109.1 .
C40 C39 C38 120.7(6) .
C40 C39 C44 120.8(6) .
C44 C39 C38 118.6(6) .
C39 C40 H40 119.5 .
C41 C40 C39 120.9(7) .
C41 C40 H40 119.5 .
C40 C41 Cl33 120.0(6) .
C40 C41 C42 121.1(7) .
C42 C41 Cl33 118.9(6) .
C41 C42 H42 121.2 .
C43 C42 C41 117.7(7) .
C43 C42 H42 121.2 .
C42 C43 Cl34 118.9(6) .
C42 C43 C44 124.9(7) .
C44 C43 Cl34 116.3(6) .
O32 C44 C39 121.7(6) .
O32 C44 C43 123.7(6) .
C43 C44 C39 114.7(6) .
N31 C45 H45A 108.9 .
N31 C45 H45B 108.9 .
N31 C45 C46 113.3(5) .
H45A C45 H45B 107.7 .
C46 C45 H45A 108.9 .
C46 C45 H45B 108.9 .
N32 C46 C45 115.1(5) .
N32 C46 C47 122.7(6) .
C47 C46 C45 122.1(6) .
C46 C47 H47 120.4 .
C48 C47 C46 119.2(6) .
C48 C47 H47 120.4 .
C47 C48 H48 120.5 .
C47 C48 C49 119.1(6) .
C49 C48 H48 120.5 .
C48 C49 H49 120.8 .
C50 C49 C48 118.5(7) .
C50 C49 H49 120.8 .
N32 C50 C49 123.7(6) .
N32 C50 H50 118.1 .
C49 C50 H50 118.1 .
N33 C51 H51 118.7 .
N33 C51 C52 122.6(7) .
C52 C51 H51 118.7 .
C51 C52 H52 120.9 .
C53 C52 C51 118.3(8) .
C53 C52 H52 120.9 .
C52 C53 H53 120.5 .
C52 C53 C54 119.1(7) .
C54 C53 H53 120.5 .
C53 C54 H54 120.4 .
C53 C54 C55 119.1(7) .
C55 C54 H54 120.4 .
N33 C55 C54 122.2(8) .
N33 C55 H55 118.9 .
C54 C55 H55 118.9 .
N34 C56 H56 118.4 .
N34 C56 C57 123.3(7) .
C57 C56 H56 118.4 .
C56 C57 H57 120.7 .
C58 C57 C56 118.7(8) .
C58 C57 H57 120.7 .
C57 C58 H58 120.2 .
C57 C58 C59 119.6(7) .
C59 C58 H58 120.2 .
C58 C59 H59 121.0 .
C58 C59 C60 117.9(8) .
C60 C59 H59 121.0 .
N34 C60 C59 124.8(8) .
N34 C60 H60 117.6 .
C59 C60 H60 117.6 .
C64 O61 C61 107.6(8) .
O61 C61 HX 110.1 .
O61 C61 HY 110.1 .
O61 C61 C62 107.9(10) .
HX C61 HY 108.4 .
C62 C61 HX 110.1 .
C62 C61 HY 110.1 .
C61 C62 HZ 111.4 .
C61 C62 H0AA 111.4 .
HZ C62 H0AA 109.2 .
C63 C62 C61 102.1(10) .
C63 C62 HZ 111.4 .
C63 C62 H0AA 111.4 .
C62 C63 H1AA 111.1 .
C62 C63 H2AA 111.1 .
C62 C63 C64 103.5(10) .
H1AA C63 H2AA 109.0 .
C64 C63 H1AA 111.1 .
C64 C63 H2AA 111.1 .
O61 C64 C63 104.1(9) .
O61 C64 H3AA 110.9 .
O61 C64 H4AA 110.9 .
C63 C64 H3AA 110.9 .
C63 C64 H4AA 110.9 .
H3AA C64 H4AA 109.0 .
C65 O62 C68 107(2) .
O62 C65 H5AA 111.1 .
O62 C65 H6AA 111.1 .
O62 C65 C66 103(3) .
H5AA C65 H6AA 109.1 .
C66 C65 H5AA 111.1 .
C66 C65 H6AA 111.1 .
C65 C66 H7AA 111.3 .
C65 C66 H8AA 111.3 .
H7AA C66 H8AA 109.2 .
C67 C66 C65 102(2) .
C67 C66 H7AA 111.3 .
C67 C66 H8AA 111.3 .
C66 C67 H9AA 111.9 .
C66 C67 H0BA 111.9 .
C66 C67 C68 99(2) .
H9AA C67 H0BA 109.6 .
C68 C67 H9AA 111.9 .
C68 C67 H0BA 111.9 .
O62 C68 C67 109.2(19) .
O62 C68 H1BA 109.8 .
O62 C68 H2BA 109.8 .
C67 C68 H1BA 109.8 .
C67 C68 H2BA 109.8 .
H1BA C68 H2BA 108.3 .
C65B O62B C68B 107(3) .
O62B C65B H3BA 109.4 .
O62B C65B H4BA 109.4 .
H3BA C65B H4BA 108.0 .
C66B C65B O62B 111(3) .
C66B C65B H3BA 109.4 .
C66B C65B H4BA 109.4 .
C65B C66B H5BA 111.9 .
C65B C66B H6BA 111.9 .
C65B C66B C67B 99(4) .
H5BA C66B H6BA 109.6 .
C67B C66B H5BA 111.9 .
C67B C66B H6BA 111.9 .
C66B C67B H7BA 110.3 .
C66B C67B H8BA 110.3 .
H7BA C67B H8BA 108.5 .
C68B C67B C66B 107(3) .
C68B C67B H7BA 110.3 .
C68B C67B H8BA 110.3 .
O62B C68B C67B 106(3) .
O62B C68B H9BA 110.5 .
O62B C68B H0CA 110.5 .
C67B C68B H9BA 110.5 .
C67B C68B H0CA 110.5 .
H9BA C68B H0CA 108.7 .
H1CA C71 H2CA 109.5 .
H1CA C71 H3CA 109.5 .
H2CA C71 H3CA 109.5 .
H4CA C71 H5CA 106.8 .
C72 C71 H1CA 109.5 .
C72 C71 H2CA 109.5 .
C72 C71 H3CA 109.5 .
C72 C71 H4CA 107.2 .
C72 C71 H5CA 107.2 .
O71B C71 H4CA 107.2 .
O71B C71 H5CA 107.2 .
O71B C71 C72 120(2) .
C71 C72 H6CA 108.0 .
C71 C72 H7CA 108.0 .
C71 C72 H8CA 113.3 .
C71 C72 H9CA 113.3 .
C71 C72 C73 117.0(10) .
H6CA C72 H7CA 107.3 .
H8CA C72 H9CA 110.6 .
C73 C72 H6CA 108.0 .
C73 C72 H7CA 108.0 .
C73B C72 C71 92(2) .
C73B C72 H8CA 113.3 .
C73B C72 H9CA 113.3 .
C72 C73 H0DA 108.7 .
C72 C73 H1DA 108.7 .
C73 C73 C72 114.4(14) 3_676
C73 C73 H0DA 108.7 3_676
C73 C73 H1DA 108.7 3_676
H0DA C73 H1DA 107.6 .
C71 O71B C74B 104(3) .
O71B C74B H2DA 113.3 .
O71B C74B H3DA 113.3 .
O71B C74B C73B 92(3) .
H2DA C74B H3DA 110.7 .
C73B C74B H2DA 113.3 .
C73B C74B H3DA 113.3 .
C72 C73B C74B 119(4) .
C72 C73B H4DA 107.6 .
C72 C73B H5DA 107.6 .
C74B C73B H4DA 107.6 .
C74B C73B H5DA 107.6 .
H4DA C73B H5DA 107.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O1 2.024(4) .
Fe1 O2 2.028(4) .
Fe1 N1 2.250(5) .
Fe1 N2 2.215(5) .
Fe1 N3 2.170(5) .
Fe1 N4 2.219(5) .
Cl1 C4 1.736(7) .
Cl2 C6 1.744(7) .
Cl3 C11 1.737(6) .
Cl4 C13 1.734(7) .
O1 C7 1.284(7) .
O2 C14 1.304(8) .
N1 C1 1.470(8) .
N1 C8 1.501(8) .
N1 C15 1.472(9) .
N2 C16 1.344(8) .
N2 C20 1.341(8) .
N3 C21 1.349(9) .
N3 C25 1.342(8) .
N4 C26 1.328(9) .
N4 C30 1.330(9) .
C1 H 1.12(8) .
C1 HA 0.90(9) .
C1 C2 1.500(9) .
C2 C3 1.395(9) .
C2 C7 1.430(9) .
C3 HB 0.9500 .
C3 C4 1.379(10) .
C4 C5 1.390(10) .
C5 HC 0.9500 .
C5 C6 1.355(9) .
C6 C7 1.431(9) .
C8 HD 0.9900 .
C8 HE 0.9900 .
C8 C9 1.504(9) .
C9 C10 1.386(10) .
C9 C14 1.399(9) .
C10 HF 0.9500 .
C10 C11 1.381(9) .
C11 C12 1.388(10) .
C12 HG 0.9500 .
C12 C13 1.369(9) .
C13 C14 1.432(9) .
C15 HH 0.9900 .
C15 HI 0.9900 .
C15 C16 1.507(9) .
C16 C17 1.381(9) .
C17 HJ 0.9500 .
C17 C18 1.380(10) .
C18 HK 0.9500 .
C18 C19 1.373(11) .
C19 HL 0.9500 .
C19 C20 1.385(10) .
C20 HM 0.9500 .
C21 HN 0.9500 .
C21 C22 1.391(10) .
C22 HO 0.9500 .
C22 C23 1.369(10) .
C23 HP 0.9500 .
C23 C24 1.383(10) .
C24 HQ 0.9500 .
C24 C25 1.388(10) .
C25 HR 0.9500 .
C26 HS 0.9500 .
C26 C27 1.390(10) .
C27 HT 0.9500 .
C27 C28 1.359(11) .
C28 HU 0.9500 .
C28 C29 1.368(11) .
C29 HV 0.9500 .
C29 C30 1.379(11) .
C30 HW 0.9500 .
Fe2 O31 2.005(5) .
Fe2 O32 2.028(5) .
Fe2 N31 2.269(6) .
Fe2 N32 2.226(5) .
Fe2 N33 2.193(6) .
Fe2 N34 2.237(5) .
Cl31 C34 1.745(7) .
Cl32 C36 1.740(7) .
Cl33 C41 1.747(8) .
Cl34 C43 1.745(8) .
O31 C37 1.310(8) .
O32 C44 1.295(8) .
N31 C31 1.489(9) .
N31 C38 1.475(9) .
N31 C45 1.476(8) .
N32 C46 1.356(8) .
N32 C50 1.329(9) .
N33 C51 1.315(10) .
N33 C55 1.342(9) .
N34 C56 1.332(10) .
N34 C60 1.350(9) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C31 C32 1.504(10) .
C32 C33 1.385(10) .
C32 C37 1.422(10) .
C33 H33 0.9500 .
C33 C34 1.371(11) .
C34 C35 1.381(11) .
C35 H35 0.9500 .
C35 C36 1.380(10) .
C36 C37 1.394(10) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C38 C39 1.500(10) .
C39 C40 1.405(10) .
C39 C44 1.423(10) .
C40 H40 0.9500 .
C40 C41 1.360(10) .
C41 C42 1.391(11) .
C42 H42 0.9500 .
C42 C43 1.376(11) .
C43 C44 1.414(10) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C45 C46 1.531(9) .
C46 C47 1.371(9) .
C47 H47 0.9500 .
C47 C48 1.364(10) .
C48 H48 0.9500 .
C48 C49 1.380(10) .
C49 H49 0.9500 .
C49 C50 1.371(10) .
C50 H50 0.9500 .
C51 H51 0.9500 .
C51 C52 1.420(11) .
C52 H52 0.9500 .
C52 C53 1.368(12) .
C53 H53 0.9500 .
C53 C54 1.382(13) .
C54 H54 0.9500 .
C54 C55 1.390(11) .
C55 H55 0.9500 .
C56 H56 0.9500 .
C56 C57 1.398(10) .
C57 H57 0.9500 .
C57 C58 1.364(12) .
C58 H58 0.9500 .
C58 C59 1.369(13) .
C59 H59 0.9500 .
C59 C60 1.370(10) .
C60 H60 0.9500 .
O61 C61 1.466(16) .
O61 C64 1.378(15) .
C61 HX 0.9900 .
C61 HY 0.9900 .
C61 C62 1.504(17) .
C62 HZ 0.9900 .
C62 H0AA 0.9900 .
C62 C63 1.492(15) .
C63 H1AA 0.9900 .
C63 H2AA 0.9900 .
C63 C64 1.522(14) .
C64 H3AA 0.9900 .
C64 H4AA 0.9900 .
O62 C65 1.43(4) .
O62 C68 1.46(3) .
C65 H5AA 0.9900 .
C65 H6AA 0.9900 .
C65 C66 1.60(5) .
C66 H7AA 0.9900 .
C66 H8AA 0.9900 .
C66 C67 1.45(4) .
C67 H9AA 0.9900 .
C67 H0BA 0.9900 .
C67 C68 1.54(4) .
C68 H1BA 0.9900 .
C68 H2BA 0.9900 .
O62B C65B 1.46(5) .
O62B C68B 1.47(4) .
C65B H3BA 0.9900 .
C65B H4BA 0.9900 .
C65B C66B 1.45(7) .
C66B H5BA 0.9900 .
C66B H6BA 0.9900 .
C66B C67B 1.67(5) .
C67B H7BA 0.9900 .
C67B H8BA 0.9900 .
C67B C68B 1.48(5) .
C68B H9BA 0.9900 .
C68B H0CA 0.9900 .
C71 H1CA 0.9800 .
C71 H2CA 0.9800 .
C71 H3CA 0.9800 .
C71 H4CA 0.9900 .
C71 H5CA 0.9900 .
C71 C72 1.504(16) .
C71 O71B 1.35(4) .
C72 H6CA 0.9900 .
C72 H7CA 0.9900 .
C72 H8CA 0.9900 .
C72 H9CA 0.9900 .
C72 C73 1.566(18) .
C72 C73B 1.41(6) .
C73 C73 1.51(3) 3_676
C73 H0DA 0.9900 .
C73 H1DA 0.9900 .
O71B C74B 1.53(5) .
C74B H2DA 0.9900 .
C74B H3DA 0.9900 .
C74B C73B 1.68(7) .
C73B H4DA 0.9900 .
C73B H5DA 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_4
Fe1 O1 C7 C2 -0.2(9) .
Fe1 O1 C7 C6 -178.5(4) .
Fe1 O2 C14 C9 54.6(7) .
Fe1 O2 C14 C13 -123.3(5) .
Fe1 N1 C1 C2 -65.5(7) .
Fe1 N1 C8 C9 61.0(6) .
Fe1 N1 C15 C16 -35.3(6) .
Fe1 N2 C16 C15 -17.0(7) .
Fe1 N2 C16 C17 165.9(5) .
Fe1 N2 C20 C19 -163.2(5) .
Fe1 N3 C21 C22 -175.7(5) .
Fe1 N3 C25 C24 175.6(5) .
Fe1 N4 C26 C27 171.4(6) .
Fe1 N4 C30 C29 -170.6(7) .
Cl1 C4 C5 C6 -177.9(5) .
Cl2 C6 C7 O1 -1.1(8) .
Cl2 C6 C7 C2 -179.5(4) .
Cl3 C11 C12 C13 -178.5(5) .
Cl4 C13 C14 O2 -1.9(8) .
Cl4 C13 C14 C9 -180.0(5) .
N1 C1 C2 C3 -141.4(6) .
N1 C1 C2 C7 41.5(9) .
N1 C8 C9 C10 112.8(7) .
N1 C8 C9 C14 -64.8(8) .
N1 C15 C16 N2 36.4(8) .
N1 C15 C16 C17 -146.5(6) .
N2 C16 C17 C18 -0.4(10) .
N3 C21 C22 C23 0.8(10) .
N4 C26 C27 C28 -3.6(13) .
C1 N1 C8 C9 179.8(6) .
C1 N1 C15 C16 -156.2(5) .
C1 C2 C3 C4 -174.9(6) .
C1 C2 C7 O1 -2.5(10) .
C1 C2 C7 C6 175.9(6) .
C2 C3 C4 Cl1 177.7(5) .
C2 C3 C4 C5 -3.0(10) .
C3 C2 C7 O1 -179.5(6) .
C3 C2 C7 C6 -1.1(9) .
C3 C4 C5 C6 2.8(10) .
C4 C5 C6 Cl2 178.7(5) .
C4 C5 C6 C7 -1.9(10) .
C5 C6 C7 O1 179.5(6) .
C5 C6 C7 C2 1.1(9) .
C7 C2 C3 C4 2.2(10) .
C8 N1 C1 C2 176.0(6) .
C8 N1 C15 C16 84.2(6) .
C8 C9 C10 C11 -177.0(6) .
C8 C9 C14 O2 0.2(9) .
C8 C9 C14 C13 178.3(5) .
C9 C10 C11 Cl3 177.6(5) .
C9 C10 C11 C12 -0.8(10) .
C10 C9 C14 O2 -177.4(6) .
C10 C9 C14 C13 0.7(9) .
C10 C11 C12 C13 -0.2(10) .
C11 C12 C13 Cl4 179.7(5) .
C11 C12 C13 C14 1.5(10) .
C12 C13 C14 O2 176.4(6) .
C12 C13 C14 C9 -1.7(9) .
C14 C9 C10 C11 0.4(10) .
C15 N1 C1 C2 54.2(8) .
C15 N1 C8 C9 -57.6(7) .
C15 C16 C17 C18 -177.3(6) .
C16 N2 C20 C19 1.4(10) .
C16 C17 C18 C19 -0.3(11) .
C17 C18 C19 C20 1.4(11) .
C18 C19 C20 N2 -2.0(11) .
C20 N2 C16 C15 177.0(6) .
C20 N2 C16 C17 -0.2(9) .
C21 N3 C25 C24 -0.2(9) .
C21 C22 C23 C24 -1.4(10) .
C22 C23 C24 C25 1.3(10) .
C23 C24 C25 N3 -0.4(10) .
C25 N3 C21 C22 0.0(9) .
C26 N4 C30 C29 -3.1(12) .
C26 C27 C28 C29 2.3(13) .
C27 C28 C29 C30 -1.7(14) .
C28 C29 C30 N4 2.2(14) .
C30 N4 C26 C27 3.8(11) .
Fe2 O31 C37 C32 22.7(9) .
Fe2 O31 C37 C36 -157.7(5) .
Fe2 O32 C44 C39 -47.7(8) .
Fe2 O32 C44 C43 132.2(6) .
Fe2 N31 C31 C32 67.6(6) .
Fe2 N31 C38 C39 -65.5(6) .
Fe2 N31 C45 C46 27.4(6) .
Fe2 N32 C46 C45 20.5(7) .
Fe2 N32 C46 C47 -161.1(5) .
Fe2 N32 C50 C49 160.8(6) .
Fe2 N33 C51 C52 179.2(5) .
Fe2 N33 C55 C54 -178.5(6) .
Fe2 N34 C56 C57 -176.2(6) .
Fe2 N34 C60 C59 176.9(6) .
Cl31 C34 C35 C36 179.5(5) .
Cl32 C36 C37 O31 1.3(8) .
Cl32 C36 C37 C32 -179.0(5) .
Cl33 C41 C42 C43 -178.1(5) .
Cl34 C43 C44 O32 -0.3(9) .
Cl34 C43 C44 C39 179.6(5) .
N31 C31 C32 C33 127.8(7) .
N31 C31 C32 C37 -52.4(8) .
N31 C38 C39 C40 -115.1(7) .
N31 C38 C39 C44 64.4(8) .
N31 C45 C46 N32 -32.6(8) .
N31 C45 C46 C47 149.0(6) .
N32 C46 C47 C48 -1.9(11) .
N33 C51 C52 C53 -1.9(11) .
N34 C56 C57 C58 0.4(13) .
C31 N31 C38 C39 177.4(6) .
C31 N31 C45 C46 147.9(6) .
C31 C32 C33 C34 178.2(6) .
C31 C32 C37 O31 1.6(10) .
C31 C32 C37 C36 -178.0(6) .
C32 C33 C34 Cl31 -178.9(5) .
C32 C33 C34 C35 0.8(11) .
C33 C32 C37 O31 -178.6(6) .
C33 C32 C37 C36 1.7(9) .
C33 C34 C35 C36 -0.2(10) .
C34 C35 C36 Cl32 178.3(5) .
C34 C35 C36 C37 0.5(10) .
C35 C36 C37 O31 179.1(6) .
C35 C36 C37 C32 -1.2(9) .
C37 C32 C33 C34 -1.6(10) .
C38 N31 C31 C32 -175.9(6) .
C38 N31 C45 C46 -92.0(6) .
C38 C39 C40 C41 -179.2(6) .
C38 C39 C44 O32 -0.4(9) .
C38 C39 C44 C43 179.7(6) .
C39 C40 C41 Cl33 177.5(5) .
C39 C40 C41 C42 -1.2(10) .
C40 C39 C44 O32 179.1(6) .
C40 C39 C44 C43 -0.8(9) .
C40 C41 C42 C43 0.6(10) .
C41 C42 C43 Cl34 -179.5(5) .
C41 C42 C43 C44 -0.1(11) .
C42 C43 C44 O32 -179.7(7) .
C42 C43 C44 C39 0.2(10) .
C44 C39 C40 C41 1.3(10) .
C45 N31 C31 C32 -54.1(7) .
C45 N31 C38 C39 55.7(7) .
C45 C46 C47 C48 176.4(7) .
C46 N32 C50 C49 0.1(10) .
C46 C47 C48 C49 1.3(11) .
C47 C48 C49 C50 -0.1(11) .
C48 C49 C50 N32 -0.6(12) .
C50 N32 C46 C45 -177.2(6) .
C50 N32 C46 C47 1.2(9) .
C51 N33 C55 C54 -1.3(10) .
C51 C52 C53 C54 1.1(12) .
C52 C53 C54 C55 -0.5(12) .
C53 C54 C55 N33 0.6(12) .
C55 N33 C51 C52 2.0(10) .
C56 N34 C60 C59 1.4(11) .
C56 C57 C58 C59 -1.0(14) .
C57 C58 C59 C60 1.8(13) .
C58 C59 C60 N34 -2.1(13) .
C60 N34 C56 C57 -0.6(11) .
O61 C61 C62 C63 12.2(13) .
C61 O61 C64 C63 -32.0(13) .
C61 C62 C63 C64 -30.3(11) .
C62 C63 C64 O61 39.7(11) .
C64 O61 C61 C62 12.9(14) .
O62 C65 C66 C67 -40(3) .
C65 O62 C68 C67 7(3) .
C65 C66 C67 C68 42(3) .
C66 C67 C68 O62 -32(3) .
C68 O62 C65 C66 19(3) .
O62B C65B C66B C67B 24(4) .
C65B O62B C68B C67B 26(4) .
C65B C66B C67B C68B -7(4) .
C66B C67B C68B O62B -11(4) .
C68B O62B C65B C66B -33(4) .
C71 C72 C73 C73 172.0(12) 3_676
C71 C72 C73B C74B -1(4) .
C71 O71B C74B C73B -30(4) .
C72 C71 O71B C74B 40(4) .
O71B C71 C72 C73B -24(3) .
O71B C74B C73B C72 19(5) .
