#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:59:13 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229743 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/56/7045685.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_7045685
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Kuzmin, Alexey V.'
'Nakano, Yoshiaki'
'Khasanov, Salavat S.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Kitagawa, Hiroshi'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Synthesis and properties of N-methylimidazole solvates of vanadium(ii),
 chromium(ii) and iron(ii) phthalocyanines. Strong NIR absorption in
 VII(MeIm)₂(Pc²⁻).
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4661
_journal_page_last               4671
_journal_paper_doi               10.1039/c8dt00459e
_journal_volume                  47
_journal_year                    2018
_chemical_compound_source        no
_chemical_formula_moiety         'C40 H28 Fe N12, 2(C6 H4 Cl2)'
_chemical_formula_sum            'C52 H36 Cl4 Fe N12'
_chemical_formula_weight         1026.58
_chemical_melting_point          ?
_chemical_name_common            no
_chemical_name_systematic
'N-methylimidazole complex of iron(II) phthalocyanine o-dichlorobenzene  solvate'
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-02-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_audit_update_record
;
2018-02-19 deposited with the CCDC.
2018-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.584(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.6494(13)
_cell_length_b                   10.6126(4)
_cell_length_c                   18.1082(8)
_cell_measurement_reflns_used    10888
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.9220
_cell_measurement_theta_min      2.1060
_cell_volume                     4490.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4566
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00  59.00   1.00   60.00    --    8.74  19.00-180.00   85
  2  ω    -72.00  23.00   1.00   60.00    --    8.74 -19.00 -30.00   95
  3  ω     18.00  51.00   1.00   60.00    --    8.74 -99.00-180.00   33
  4  ω     24.00  51.00   1.00   60.00    --    8.74 -99.00  30.00   27
  5  ω    -18.00  17.00   1.00   60.00    --    8.74  37.00 -30.00   35
  6  ω     28.00  55.00   1.00   60.00    --    8.74  37.00 -30.00   27
  7  ω     -5.00  31.00   1.00   60.00    --   -8.97 -99.00-150.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0274265000
_diffrn_orient_matrix_UB_12      -0.0038634000
_diffrn_orient_matrix_UB_13      -0.0046433000
_diffrn_orient_matrix_UB_21      -0.0090242000
_diffrn_orient_matrix_UB_22      -0.0533237000
_diffrn_orient_matrix_UB_23      -0.0245112000
_diffrn_orient_matrix_UB_31      -0.0093242000
_diffrn_orient_matrix_UB_32      0.0401533000
_diffrn_orient_matrix_UB_33      -0.0329758000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18896
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.186
_diffrn_reflns_theta_min         2.108
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       block
_exptl_crystal_F_000             2104
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: o-dichlorobenzene/n-hexane/N-methylimidazole'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.294
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.852
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4804
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0548
_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)+(0.0939P)²+14.3483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1681
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4257
_reflns_number_total             4804
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00459e2.cif
_cod_data_source_block           FeMeIm2PcC6H4Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7045682--7045685.cif.
;
_cod_database_code               7045685
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C26H18Cl2Fe0.5N6
_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 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1T) = Uanis(C1S)
Uanis(C2T) = Uanis(C2S)
Uanis(C3T) = Uanis(C3S)
Uanis(C4S) = Uanis(C4T)
Uanis(C5S) = Uanis(C5T)
Uanis(C6S) = Uanis(C6T)
Uanis(Cl1) = Uanis(Cl1A)
Uanis(Cl2) = Uanis(Cl2A)
Uanis(N202) = Uanis(C303)
Uanis(C303) = Uanis(C203)
Uanis(N302) = Uanis(N202)
Uanis(C301) = Uanis(C202)
Uanis(C302) = Uanis(C201)
Uanis(N301) = Uanis(N201)
Uanis(C204) = Uanis(C304)
3. Same fragment restrains
{N201, N202, C203, C201, C202, C204} sigma for 1-2: 0.001, 1-3: 0.001
as
{N301, N302, C303, C301, C302, C304}
{Cl1, Cl2, C1S, C2S, C3S, C4S, C5S, C6S} sigma for 1-2: 0.001, 1-3: 0.001
as
{Cl1A, Cl2A, C1T, C2T, C3T, C4T, C5T, C6T}
4. Others
 Sof(Cl1A)=Sof(Cl2A)=Sof(C1T)=Sof(C2T)=Sof(C3T)=Sof(H3T)=Sof(C4T)=Sof(H4T)=
 Sof(C5T)=Sof(H5T)=Sof(C6T)=Sof(H6T)=1-FVAR(1)
 Sof(Cl1)=Sof(Cl2)=Sof(C1S)=Sof(C2S)=Sof(C3S)=Sof(H3S)=Sof(C4S)=Sof(H4S)=
 Sof(C5S)=Sof(H5S)=Sof(C6S)=Sof(H6S)=FVAR(1)
 Sof(N301)=Sof(N302)=Sof(C303)=Sof(C301)=Sof(C302)=Sof(C304)=Sof(H301)=
 Sof(H302)=Sof(H303)=Sof(H30A)=Sof(H30B)=Sof(H30C)=1-FVAR(2)
 Sof(N201)=Sof(N202)=Sof(C203)=Sof(H203)=Sof(C201)=Sof(H201)=Sof(C202)=
 Sof(H202)=Sof(C204)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C203(H203), C201(H201), C202(H202), C3T(H3T), C4T(H4T), C5T(H5T), C6T(H6T),
 C3S(H3S), C4S(H4S), C5S(H5S), C6S(H6S)
5.b Fitted hexagon refined as free rotating group:
 C1S(C2S,C3S,C4S,C5S,C6S)
5.c Idealised Me refined as rotating group:
 C204(H20A,H20B,H20C)
;
_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 1.100
_oxdiff_exptl_absorpt_empirical_full_min 0.942
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.750000 0.750000 0.500000 0.01823(17) Uani 1 2 d S T P . .
N1 N 0.75490(10) 0.76350(19) 0.39562(13) 0.0215(5) Uani 1 1 d . . . . .
N2 N 0.68459(9) 0.8616(2) 0.47034(13) 0.0209(4) Uani 1 1 d . . . . .
N3 N 0.67528(10) 0.9024(2) 0.33472(13) 0.0232(5) Uani 1 1 d . . . . .
N4 N 0.66376(10) 0.8727(2) 0.59265(13) 0.0230(5) Uani 1 1 d . . . . .
C1 C 0.79445(12) 0.7034(2) 0.36842(15) 0.0217(5) Uani 1 1 d . . . . .
C2 C 0.78424(13) 0.7359(2) 0.28700(16) 0.0247(6) Uani 1 1 d . . . . .
C3 C 0.73838(12) 0.8200(2) 0.26628(16) 0.0252(6) Uani 1 1 d . . . . .
C4 C 0.72004(12) 0.8335(2) 0.33486(15) 0.0223(5) Uani 1 1 d . . . . .
C5 C 0.65931(11) 0.9144(2) 0.39832(15) 0.0220(5) Uani 1 1 d . . . . .
C6 C 0.61088(12) 0.9918(2) 0.39926(16) 0.0234(5) Uani 1 1 d . . . . .
C7 C 0.60890(12) 0.9856(3) 0.47526(16) 0.0243(5) Uani 1 1 d . . . . .
C8 C 0.65493(11) 0.9023(2) 0.51827(15) 0.0220(5) Uani 1 1 d . . . . .
C9 C 0.80973(13) 0.6952(3) 0.23258(17) 0.0287(6) Uani 1 1 d . . . . .
H9 H 0.839882 0.638020 0.245899 0.034 Uiso 1 1 calc R . . . .
C10 C 0.78811(16) 0.7438(3) 0.15758(19) 0.0347(7) Uani 1 1 d . . . . .
H10 H 0.803723 0.717213 0.119765 0.042 Uiso 1 1 calc R . . . .
C11 C 0.74360(15) 0.8315(3) 0.13752(17) 0.0356(7) Uani 1 1 d . . . . .
H11 H 0.731181 0.864466 0.087313 0.043 Uiso 1 1 calc R . . . .
C12 C 0.71762(14) 0.8704(3) 0.19110(17) 0.0307(6) Uani 1 1 d . . . . .
H12 H 0.687531 0.927731 0.177625 0.037 Uiso 1 1 calc R . . . .
C13 C 0.57103(12) 1.0622(3) 0.34219(17) 0.0277(6) Uani 1 1 d . . . . .
H13 H 0.572003 1.065418 0.291303 0.033 Uiso 1 1 calc R . . . .
C14 C 0.52978(13) 1.1274(3) 0.36431(19) 0.0324(6) Uani 1 1 d . . . . .
H14 H 0.502420 1.174477 0.327334 0.039 Uiso 1 1 calc R . . . .
C15 C 0.52851(14) 1.1237(3) 0.4412(2) 0.0364(7) Uani 1 1 d . . . . .
H15 H 0.500779 1.169554 0.454364 0.044 Uiso 1 1 calc R . . . .
C16 C 0.56798(13) 1.0528(3) 0.49792(18) 0.0322(6) Uani 1 1 d . . . . .
H16 H 0.567225 1.050188 0.548916 0.039 Uiso 1 1 calc R . . . .
N301 N 0.80251(17) 0.9001(3) 0.53214(19) 0.0226(5) Uani 0.905(8) 1 d D . . A 2
N302 N 0.87021(14) 1.0253(3) 0.60387(17) 0.0316(5) Uani 0.905(8) 1 d D . . A 2
C303 C 0.84781(18) 1.0824(3) 0.5329(2) 0.0316(5) Uani 0.905(8) 1 d D . . A 2
C301 C 0.8415(2) 0.9159(3) 0.6009(2) 0.0285(7) Uani 0.905(8) 1 d D . . A 2
C302 C 0.80642(19) 1.0047(3) 0.4895(2) 0.0289(6) Uani 0.905(8) 1 d D . . A 2
C304 C 0.9138(2) 1.0750(4) 0.6732(3) 0.0480(11) Uani 0.905(8) 1 d D . . A 2
H301 H 0.8508(16) 0.855(4) 0.640(2) 0.029(9) Uiso 0.905(8) 1 d . . . A 2
H302 H 0.7835(18) 1.012(4) 0.448(2) 0.036(11) Uiso 0.905(8) 1 d . . . A 2
H303 H 0.862(2) 1.154(6) 0.525(3) 0.069(16) Uiso 0.905(8) 1 d . . . A 2
H30A H 0.934(2) 1.010(5) 0.707(3) 0.050(13) Uiso 0.905(8) 1 d . . . A 2
H30B H 0.897(3) 1.123(6) 0.710(4) 0.09(2) Uiso 0.905(8) 1 d . . . A 2
H30C H 0.935(2) 1.114(6) 0.652(3) 0.073(17) Uiso 0.905(8) 1 d . . . A 2
N201 N 0.8012(14) 0.8949(18) 0.5358(12) 0.0226(5) Uani 0.095(8) 1 d D . . A 1
N202 N 0.8431(9) 1.0779(13) 0.5340(8) 0.0316(5) Uani 0.095(8) 1 d D . . A 1
C203 C 0.8632(12) 1.0341(18) 0.6088(8) 0.0316(5) Uani 0.095(8) 1 d D . . A 1
H203 H 0.888840 1.074535 0.651353 0.038 Uiso 0.095(8) 1 calc R . . A 1
C201 C 0.8046(12) 0.9927(18) 0.4925(9) 0.0289(6) Uani 0.095(8) 1 d D . . A 1
H201 H 0.783184 1.001857 0.440221 0.035 Uiso 0.095(8) 1 calc R . . A 1
C202 C 0.8385(16) 0.920(2) 0.6086(10) 0.0285(7) Uani 0.095(8) 1 d D . . A 1
H202 H 0.845606 0.867306 0.651529 0.034 Uiso 0.095(8) 1 calc R . . A 1
C204 C 0.8628(12) 1.1883(18) 0.5011(12) 0.0480(11) Uani 0.095(8) 1 d D . . A 1
H20A H 0.833883 1.213258 0.453895 0.072 Uiso 0.095(8) 1 calc GR . . A 1
H20B H 0.897356 1.167676 0.490038 0.072 Uiso 0.095(8) 1 calc GR . . A 1
H20C H 0.870170 1.256357 0.537937 0.072 Uiso 0.095(8) 1 calc GR . . A 1
Cl1A Cl 0.5696(4) 0.6107(7) 0.5390(5) 0.0583(3) Uani 0.1034(18) 1 d D . . B -2
Cl2A Cl 0.6471(3) 0.4604(8) 0.6803(5) 0.0445(3) Uani 0.1034(18) 1 d D . . B -2
C1T C 0.5449(4) 0.4713(10) 0.5673(7) 0.0436(9) Uani 0.1034(18) 1 d D . . B -2
C2T C 0.5787(4) 0.4077(10) 0.6330(7) 0.0350(7) Uani 0.1034(18) 1 d D . . B -2
C3T C 0.5589(5) 0.2970(13) 0.6565(9) 0.0428(9) Uani 0.1034(18) 1 d D . . B -2
H3T H 0.581321 0.254640 0.700664 0.051 Uiso 0.1034(18) 1 calc R . . B -2
C4T C 0.5054(6) 0.2497(13) 0.6141(11) 0.0502(11) Uani 0.1034(18) 1 d D . . B -2
H4T H 0.493396 0.172249 0.627248 0.060 Uiso 0.1034(18) 1 calc R . . B -2
C5T C 0.4700(5) 0.3181(15) 0.5519(11) 0.0556(11) Uani 0.1034(18) 1 d D . . B -2
H5T H 0.433210 0.289523 0.525711 0.067 Uiso 0.1034(18) 1 calc R . . B -2
C6T C 0.4896(4) 0.4295(13) 0.5288(10) 0.0534(11) Uani 0.1034(18) 1 d D . . B -2
H6T H 0.465776 0.475962 0.487610 0.064 Uiso 0.1034(18) 1 calc R . . B -2
Cl1 Cl 0.57460(5) 0.62477(10) 0.60760(7) 0.0583(3) Uani 0.8966(18) 1 d D . . B
1
Cl2 Cl 0.66565(5) 0.43845(9) 0.70759(7) 0.0445(3) Uani 0.8966(18) 1 d D . . B 1
C1S C 0.55517(10) 0.47124(18) 0.62142(16) 0.0436(9) Uani 0.8966(18) 1 d D . . B
1
C2S C 0.59575(8) 0.3892(2) 0.66797(15) 0.0350(7) Uani 0.8966(18) 1 d DG . . B 1
C3S C 0.57993(10) 0.2680(2) 0.68178(15) 0.0428(9) Uani 0.8966(18) 1 d DG . . B
1
H3S H 0.607089 0.213060 0.712925 0.051 Uiso 0.8966(18) 1 calc R . . B 1
C4S C 0.52353(11) 0.2288(2) 0.64905(17) 0.0502(11) Uani 0.8966(18) 1 d DG . . B
1
H4S H 0.512944 0.147666 0.658291 0.060 Uiso 0.8966(18) 1 calc R . . B 1
C5S C 0.48294(8) 0.3108(3) 0.60250(18) 0.0556(11) Uani 0.8966(18) 1 d DG . . B
1
H5S H 0.445202 0.284615 0.580601 0.067 Uiso 0.8966(18) 1 calc R . . B 1
C6S C 0.49876(9) 0.4321(2) 0.58869(17) 0.0534(11) Uani 0.8966(18) 1 d DG . . B
1
H6S H 0.471606 0.486960 0.557546 0.064 Uiso 0.8966(18) 1 calc R . . B 1
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 -1 -1 0.1202
-1 1 1 0.1424
1 1 -1 0.0919
-1 0 0 0.0561
1 0 0 0.0557
-1 -1 1 0.1862
-2 0 5 0.1485
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
N1 Fe N1 180.0 7_666 .
N1 Fe N301 89.39(12) . .
N1 Fe N301 90.61(12) 7_666 .
N1 Fe N301 90.61(12) . 7_666
N1 Fe N301 89.39(12) 7_666 7_666
N1 Fe N201 91.7(8) . .
N1 Fe N201 88.3(8) 7_666 .
N2 Fe N1 89.39(9) 7_666 7_666
N2 Fe N1 89.39(9) . .
N2 Fe N1 90.61(9) . 7_666
N2 Fe N1 90.61(9) 7_666 .
N2 Fe N2 180.0 7_666 .
N2 Fe N301 90.10(14) . 7_666
N2 Fe N301 89.89(14) . .
N2 Fe N301 90.11(14) 7_666 .
N2 Fe N301 89.89(14) 7_666 7_666
N2 Fe N201 89.8(10) 7_666 .
N2 Fe N201 90.2(10) . .
N301 Fe N301 180.0 . 7_666
N201 Fe N301 177.6(8) . 7_666
C1 N1 Fe 125.78(18) . .
C4 N1 Fe 127.02(18) . .
C4 N1 C1 107.2(2) . .
C5 N2 Fe 126.84(17) . .
C8 N2 Fe 125.64(18) . .
C8 N2 C5 107.5(2) . .
C4 N3 C5 121.7(2) . .
C1 N4 C8 122.1(2) 7_666 .
N1 C1 C2 109.8(2) . .
N4 C1 N1 127.6(2) 7_666 .
N4 C1 C2 122.6(2) 7_666 .
C3 C2 C1 106.7(2) . .
C3 C2 C9 121.1(3) . .
C9 C2 C1 132.1(3) . .
C2 C3 C4 106.2(2) . .
C2 C3 C12 121.3(2) . .
C12 C3 C4 132.4(3) . .
N1 C4 C3 110.1(2) . .
N3 C4 N1 127.4(2) . .
N3 C4 C3 122.5(2) . .
N2 C5 C6 110.2(2) . .
N3 C5 N2 127.6(2) . .
N3 C5 C6 122.2(2) . .
C7 C6 C5 105.8(2) . .
C7 C6 C13 121.3(3) . .
C13 C6 C5 132.9(3) . .
C6 C7 C8 106.9(2) . .
C6 C7 C16 121.4(3) . .
C16 C7 C8 131.7(3) . .
N2 C8 C7 109.6(2) . .
N4 C8 N2 128.2(2) . .
N4 C8 C7 122.2(2) . .
C2 C9 H9 121.4 . .
C10 C9 C2 117.1(3) . .
C10 C9 H9 121.4 . .
C9 C10 H10 119.1 . .
C9 C10 C11 121.8(3) . .
C11 C10 H10 119.1 . .
C10 C11 H11 119.4 . .
C12 C11 C10 121.1(3) . .
C12 C11 H11 119.4 . .
C3 C12 H12 121.3 . .
C11 C12 C3 117.4(3) . .
C11 C12 H12 121.3 . .
C6 C13 H13 121.3 . .
C14 C13 C6 117.4(3) . .
C14 C13 H13 121.3 . .
C13 C14 H14 119.3 . .
C13 C14 C15 121.5(3) . .
C15 C14 H14 119.3 . .
C14 C15 H15 119.4 . .
C16 C15 C14 121.1(3) . .
C16 C15 H15 119.4 . .
C7 C16 H16 121.3 . .
C15 C16 C7 117.3(3) . .
C15 C16 H16 121.3 . .
C301 N301 Fe 125.5(2) . .
C301 N301 C302 105.5(2) . .
C302 N301 Fe 129.0(2) . .
C303 N302 C304 127.7(3) . .
C301 N302 C303 107.0(3) . .
C301 N302 C304 125.1(3) . .
N302 C303 H303 118(4) . .
C302 C303 N302 106.2(3) . .
C302 C303 H303 135(4) . .
N301 C301 N302 111.2(3) . .
N301 C301 H301 124(2) . .
N302 C301 H301 124(2) . .
N301 C302 H302 117(3) . .
C303 C302 N301 110.0(3) . .
C303 C302 H302 132(3) . .
N302 C304 H30A 113(3) . .
N302 C304 H30B 113(3) . .
N302 C304 H30C 100(4) . .
H30A C304 H30B 101(4) . .
H30A C304 H30C 111(5) . .
H30B C304 H30C 119(5) . .
C201 N201 Fe 125.1(10) . .
C201 N201 C202 105.5(2) . .
C202 N201 Fe 129.3(10) . .
C203 N202 C204 127.6(4) . .
C201 N202 C203 107.0(3) . .
C201 N202 C204 125.1(3) . .
N202 C203 H203 126.9 . .
C202 C203 N202 106.2(3) . .
C202 C203 H203 126.9 . .
N201 C201 N202 111.2(3) . .
N201 C201 H201 124.4 . .
N202 C201 H201 124.4 . .
N201 C202 H202 125.0 . .
C203 C202 N201 110.0(3) . .
C203 C202 H202 125.0 . .
N202 C204 H20A 109.5 . .
N202 C204 H20B 109.5 . .
N202 C204 H20C 109.5 . .
H20A C204 H20B 109.5 . .
H20A C204 H20C 109.5 . .
H20B C204 H20C 109.5 . .
C2T C1T Cl1A 119.65(18) . .
C6T C1T Cl1A 120.17(18) . .
C6T C1T C2T 119.92(11) . .
C1T C2T Cl2A 119.47(18) . .
C3T C2T Cl2A 120.42(17) . .
C3T C2T C1T 119.93(8) . .
C2T C3T H3T 120.0 . .
C2T C3T C4T 119.95(9) . .
C4T C3T H3T 120.0 . .
C3T C4T H4T 120.0 . .
C3T C4T C5T 119.94(11) . .
C5T C4T H4T 120.0 . .
C4T C5T H5T 120.0 . .
C4T C5T C6T 119.94(9) . .
C6T C5T H5T 120.0 . .
C1T C6T C5T 119.94(9) . .
C1T C6T H6T 120.0 . .
C5T C6T H6T 120.0 . .
C2S C1S Cl1 119.75(15) . .
C2S C1S C6S 120.0 . .
C6S C1S Cl1 120.19(15) . .
C1S C2S Cl2 119.56(14) . .
C3S C2S Cl2 120.44(14) . .
C3S C2S C1S 120.0 . .
C2S C3S H3S 120.0 . .
C2S C3S C4S 120.0 . .
C4S C3S H3S 120.0 . .
C3S C4S H4S 120.0 . .
C3S C4S C5S 120.0 . .
C5S C4S H4S 120.0 . .
C4S C5S H5S 120.0 . .
C4S C5S C6S 120.0 . .
C6S C5S H5S 120.0 . .
C1S C6S H6S 120.0 . .
C5S C6S C1S 120.0 . .
C5S C6S H6S 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe N1 1.937(2) .
Fe N1 1.937(2) 7_666
Fe N2 1.934(2) .
Fe N2 1.934(2) 7_666
Fe N301 2.017(3) .
Fe N301 2.017(3) 7_666
Fe N201 1.964(14) .
N1 C1 1.380(3) .
N1 C4 1.378(3) .
N2 C5 1.373(3) .
N2 C8 1.371(3) .
N3 C4 1.323(4) .
N3 C5 1.337(3) .
N4 C1 1.322(4) 7_666
N4 C8 1.332(3) .
C1 C2 1.456(4) .
C2 C3 1.394(4) .
C2 C9 1.395(4) .
C3 C4 1.458(3) .
C3 C12 1.399(4) .
C5 C6 1.454(4) .
C6 C7 1.394(4) .
C6 C13 1.394(4) .
C7 C8 1.454(4) .
C7 C16 1.399(4) .
C9 H9 0.9300 .
C9 C10 1.391(4) .
C10 H10 0.9300 .
C10 C11 1.396(5) .
C11 H11 0.9300 .
C11 C12 1.385(4) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C13 C14 1.390(4) .
C14 H14 0.9300 .
C14 C15 1.402(5) .
C15 H15 0.9300 .
C15 C16 1.390(4) .
C16 H16 0.9300 .
N301 C301 1.318(4) .
N301 C302 1.373(4) .
N302 C303 1.368(4) .
N302 C301 1.352(4) .
N302 C304 1.465(5) .
C303 C302 1.352(5) .
C303 H303 0.86(6) .
C301 H301 0.93(4) .
C302 H302 0.78(4) .
C304 H30A 0.95(5) .
C304 H30B 1.03(7) .
C304 H30C 0.85(6) .
N201 C201 1.318(4) .
N201 C202 1.373(4) .
N202 C203 1.368(4) .
N202 C201 1.352(4) .
N202 C204 1.466(5) .
C203 H203 0.9300 .
C203 C202 1.352(5) .
C201 H201 0.9300 .
C202 H202 0.9300 .
C204 H20A 0.9600 .
C204 H20B 0.9600 .
C204 H20C 0.9600 .
Cl1A C1T 1.739(2) .
Cl2A C2T 1.723(2) .
C1T C2T 1.3908(9) .
C1T C6T 1.3902(9) .
C2T C3T 1.3902(9) .
C3T H3T 0.9300 .
C3T C4T 1.3903(10) .
C4T H4T 0.9300 .
C4T C5T 1.3903(9) .
C5T H5T 0.9300 .
C5T C6T 1.3904(9) .
C6T H6T 0.9300 .
Cl1 C1S 1.739(2) .
Cl2 C2S 1.723(2) .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C2S C3S 1.3900 .
C3S H3S 0.9300 .
C3S C4S 1.3900 .
C4S H4S 0.9300 .
C4S C5S 1.3900 .
C5S H5S 0.9300 .
C5S C6S 1.3900 .
C6S H6S 0.9300 .
loop_
_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
0.9955 -0.9977 -0.9963 0.0358 0.0686 -0.0165
-0.9955 0.9977 0.9963 -0.0358 -0.0686 0.0165
0.9953 0.9974 -0.9978 0.0281 -0.0377 0.0637
-0.9965 0.0003 0.0002 -0.0273 0.0090 0.0093
0.9965 -0.0003 -0.0002 0.0273 -0.0090 -0.0093
-0.9953 -0.9974 0.9978 -0.0281 0.0377 -0.0637
-1.9874 -0.0004 4.9846 -0.0777 -0.1042 -0.1459
