#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:59:13 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229743 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/56/7045684.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_7045684
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 Cr N12, 2(C6 H4 Cl2)'
_chemical_formula_sum            'C52 H36 Cl4 Cr N12'
_chemical_formula_weight         1022.73
_chemical_melting_point          ?
_chemical_name_common            no
_chemical_name_systematic
'N-methylimidazole complex of vanadium(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   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2017-02-25
_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                 108.240(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.7918(9)
_cell_length_b                   10.5704(3)
_cell_length_c                   18.1334(7)
_cell_measurement_reflns_used    5351
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0040
_cell_measurement_theta_min      2.0990
_cell_volume                     4513.3(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -33.00  32.00   1.00   60.00    --   11.81  19.00 150.00   65
  2  ω    -26.00  93.00   1.00   60.00    --   11.81  19.00  30.00  119
  3  ω    -92.00 -67.00   1.00   60.00    --  -12.05-178.00  30.00   25
;
_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      -0.0286494000
_diffrn_orient_matrix_UB_12      0.0205827000
_diffrn_orient_matrix_UB_13      -0.0137338000
_diffrn_orient_matrix_UB_21      -0.0070202000
_diffrn_orient_matrix_UB_22      -0.0424527000
_diffrn_orient_matrix_UB_23      0.0258804000
_diffrn_orient_matrix_UB_31      0.0061113000
_diffrn_orient_matrix_UB_32      0.0477065000
_diffrn_orient_matrix_UB_33      0.0289576000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0235
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.841
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12816
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.493
_diffrn_reflns_theta_min         1.730
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.922
_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    1.505
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             2096
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: o-dichlorobenzene/n-hexane/N-methylimidazole'
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         5301
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0428
_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)+(0.0499P)²+6.3915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4185
_reflns_number_total             5301
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt00459e2.cif
_cod_data_source_block           CrMeIm2PcC6H4Cl2
_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               7045684
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C26Cl2Cr0.5N6
_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 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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(C6T) = Uanis(C6S)
Uanis(C5T) = Uanis(C5S)
Uanis(C4T) = Uanis(C4S)
Uanis(C3T) = Uanis(C3S)
Uanis(C2T) = Uanis(C2S)
Uanis(Cl1T) = Uanis(Cl1S)
Uanis(Cl2T) = Uanis(Cl2S)
3. Same fragment restrains
{Cl1S, Cl2S, C1S, C2S, C3S, C4S, C5S, C6S} sigma for 1-2: 0.001, 1-3: 0.001
as
{Cl1T, Cl2T, C1T, C2T, C3T, C4T, C5T, C6T}
4. Others
 Sof(Cl1T)=Sof(Cl2T)=Sof(C1T)=Sof(C2T)=Sof(C3T)=Sof(H3T)=Sof(C4T)=Sof(H4T)=
 Sof(C5T)=Sof(H5T)=Sof(C6T)=Sof(H6T)=1-FVAR(1)
 Sof(Cl1S)=Sof(Cl2S)=Sof(C1S)=Sof(C2S)=Sof(C3S)=Sof(H3S)=Sof(C4S)=Sof(H4S)=
 Sof(C5S)=Sof(H5S)=Sof(C6S)=Sof(H6S)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C109(H109), C110(H110), C111(H111), C112(H112), C113(H113), C114(H114),
 C115(H115), C116(H116), C201(H201), C202(H202), C203(H203), C3S(H3S), C4S(H4S),
  C5S(H5S), C6S(H6S), C3T(H3T), C4T(H4T), C5T(H5T), C6T(H6T)
5.b 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 1.053
_oxdiff_exptl_absorpt_empirical_full_min 0.961
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
Cr0A Cr 0.250000 0.750000 0.500000 0.01602(12) Uani 1 2 d S T P . .
N101 N 0.25520(7) 0.73590(15) 0.39423(10) 0.0182(3) Uani 1 1 d . . . . .
N102 N 0.18333(7) 0.63524(16) 0.46994(9) 0.0180(3) Uani 1 1 d . . . . .
N103 N 0.17568(7) 0.59692(16) 0.33413(10) 0.0200(4) Uani 1 1 d . . . . .
N104 N 0.16376(7) 0.62776(16) 0.59372(10) 0.0194(4) Uani 1 1 d . . . . .
N201 N 0.19601(7) 0.90544(16) 0.46661(10) 0.0198(4) Uani 1 1 d . . . . .
N202 N 0.12919(8) 1.03022(18) 0.39371(11) 0.0275(4) Uani 1 1 d . . . . .
C101 C 0.28430(9) 0.76359(19) 0.28584(12) 0.0207(4) Uani 1 1 d . . . . .
C102 C 0.23878(9) 0.67952(19) 0.26531(12) 0.0201(4) Uani 1 1 d . . . . .
C103 C 0.22005(9) 0.66494(19) 0.33387(11) 0.0186(4) Uani 1 1 d . . . . .
C104 C 0.15867(8) 0.58357(19) 0.39757(11) 0.0184(4) Uani 1 1 d . . . . .
C105 C 0.11101(8) 0.50762(19) 0.39962(12) 0.0198(4) Uani 1 1 d . . . . .
C106 C 0.10889(9) 0.5141(2) 0.47650(12) 0.0207(4) Uani 1 1 d . . . . .
C107 C 0.15398(8) 0.59591(19) 0.51882(12) 0.0191(4) Uani 1 1 d . . . . .
C108 C 0.20498(8) 0.70314(19) 0.63248(12) 0.0191(4) Uani 1 1 d . . . . .
C109 C 0.30939(9) 0.8052(2) 0.23141(12) 0.0242(5) Uani 1 1 d . . . . .
H109 H 0.339303 0.862662 0.244684 0.029 Uiso 1 1 calc R . . . .
C110 C 0.28795(11) 0.7575(2) 0.15638(13) 0.0288(5) Uani 1 1 d . . . . .
H110 H 0.303471 0.784591 0.118589 0.035 Uiso 1 1 calc R . . . .
C111 C 0.24370(10) 0.6699(2) 0.13666(13) 0.0286(5) Uani 1 1 d . . . . .
H111 H 0.231079 0.637653 0.086447 0.034 Uiso 1 1 calc R . . . .
C112 C 0.21812(10) 0.6299(2) 0.19076(12) 0.0246(5) Uani 1 1 d . . . . .
H112 H 0.188313 0.572198 0.177563 0.030 Uiso 1 1 calc R . . . .
C113 C 0.07059(9) 0.4373(2) 0.34277(13) 0.0247(5) Uani 1 1 d . . . . .
H113 H 0.071342 0.433801 0.291855 0.030 Uiso 1 1 calc R . . . .
C114 C 0.02968(9) 0.3735(2) 0.36521(14) 0.0282(5) Uani 1 1 d . . . . .
H114 H 0.002132 0.327327 0.328393 0.034 Uiso 1 1 calc R . . . .
C115 C 0.02860(10) 0.3765(2) 0.44206(15) 0.0312(5) Uani 1 1 d . . . . .
H115 H 0.001069 0.330438 0.455401 0.037 Uiso 1 1 calc R . . . .
C116 C 0.06764(10) 0.4466(2) 0.49830(14) 0.0273(5) Uani 1 1 d . . . . .
H116 H 0.066586 0.448888 0.549103 0.033 Uiso 1 1 calc R . . . .
C201 C 0.15849(9) 0.9225(2) 0.39726(13) 0.0253(5) Uani 1 1 d . . . . .
H201 H 0.153067 0.866655 0.355955 0.030 Uiso 1 1 calc R . . . .
C202 C 0.19032(10) 1.0089(2) 0.50966(13) 0.0271(5) Uani 1 1 d . . . . .
H202 H 0.211369 1.023471 0.561228 0.032 Uiso 1 1 calc R . . . .
C203 C 0.14942(10) 1.0862(2) 0.46544(13) 0.0290(5) Uani 1 1 d . . . . .
H203 H 0.137364 1.162381 0.480643 0.035 Uiso 1 1 calc R . . . .
C204 C 0.08584(12) 1.0790(3) 0.32486(16) 0.0426(6) Uani 1 1 d . . . . .
H20A H 0.103434 1.132307 0.296097 0.064 Uiso 1 1 calc GR . . . .
H20B H 0.058448 1.127188 0.340508 0.064 Uiso 1 1 calc GR . . . .
H20C H 0.067205 1.009646 0.292777 0.064 Uiso 1 1 calc GR . . . .
Cl1S Cl 0.16486(3) 0.93773(6) 0.20654(4) 0.03546(17) Uani 0.9521(12) 1 d D . .
A 1
Cl2S Cl 0.07444(3) 1.12356(7) 0.10652(4) 0.0470(2) Uani 0.9521(12) 1 d D . . A
1
C1S C 0.09551(10) 0.8876(2) 0.16693(14) 0.0285(5) Uani 0.9521(12) 1 d D . . A 1
C2S C 0.05494(11) 0.9703(2) 0.12147(15) 0.0343(6) Uani 0.9521(12) 1 d D . . A 1
C3S C -0.00085(12) 0.9316(3) 0.08916(17) 0.0422(7) Uani 0.9521(12) 1 d D . . A
1
H3S H -0.027721 0.986824 0.058288 0.051 Uiso 0.9521(12) 1 calc R . . A 1
C4S C -0.01656(12) 0.8098(3) 0.10302(18) 0.0464(7) Uani 0.9521(12) 1 d D . . A
1
H4S H -0.053829 0.782858 0.080683 0.056 Uiso 0.9521(12) 1 calc R . . A 1
C5S C 0.02387(12) 0.7280(3) 0.15068(17) 0.0416(7) Uani 0.9521(12) 1 d D . . A 1
H5S H 0.013316 0.647259 0.161332 0.050 Uiso 0.9521(12) 1 calc R . . A 1
C6S C 0.07953(12) 0.7674(2) 0.18187(16) 0.0352(6) Uani 0.9521(12) 1 d D . . A 1
H6S H 0.106451 0.712706 0.213154 0.042 Uiso 0.9521(12) 1 calc R . . A 1
Cl1T Cl 0.1448(4) 0.9579(12) 0.1785(7) 0.03546(17) Uani 0.0479(12) 1 d D . . A
-2
Cl2T Cl 0.0668(5) 1.1092(9) 0.0389(7) 0.0470(2) Uani 0.0479(12) 1 d D . . A -2
C1T C 0.0759(4) 0.9078(13) 0.1344(9) 0.0285(5) Uani 0.0479(12) 1 d D . . A -2
C2T C 0.0416(5) 0.9726(13) 0.0700(9) 0.0343(6) Uani 0.0479(12) 1 d D . . A -2
C3T C -0.0116(6) 0.9262(17) 0.0290(11) 0.0422(7) Uani 0.0479(12) 1 d D . . A -2
H3T H -0.034101 0.968843 -0.014663 0.051 Uiso 0.0479(12) 1 calc R . . A -2
C4T C -0.0311(6) 0.8154(17) 0.0533(12) 0.0464(7) Uani 0.0479(12) 1 d D . . A -2
H4T H -0.065975 0.781487 0.024503 0.056 Uiso 0.0479(12) 1 calc R . . A -2
C5T C 0.0018(7) 0.7553(18) 0.1212(12) 0.0416(7) Uani 0.0479(12) 1 d D . . A -2
H5T H -0.012357 0.684949 0.139944 0.050 Uiso 0.0479(12) 1 calc R . . A -2
C6T C 0.0554(6) 0.8007(16) 0.1603(11) 0.0352(6) Uani 0.0479(12) 1 d D . . A -2
H6T H 0.077780 0.759034 0.204473 0.042 Uiso 0.0479(12) 1 calc R . . A -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cr Cr 0.3209 0.6236 '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
2 0 -1 0.0656
-2 0 1 0.0239
-1 1 1 0.0793
1 -1 -1 0.1071
0 1 -1 0.0835
0 -1 1 0.0835
1 0 0 0.0402
-1 0 0 0.0334
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
N101 Cr0A N101 180.00(9) . 7_566
N101 Cr0A N102 89.37(7) 7_566 7_566
N101 Cr0A N102 90.63(7) 7_566 .
N101 Cr0A N102 90.63(7) . 7_566
N101 Cr0A N102 89.37(7) . .
N101 Cr0A N201 89.51(7) 7_566 .
N101 Cr0A N201 90.49(7) 7_566 7_566
N101 Cr0A N201 89.50(7) . 7_566
N101 Cr0A N201 90.49(7) . .
N102 Cr0A N102 180.0 7_566 .
N102 Cr0A N201 90.11(7) . 7_566
N102 Cr0A N201 89.89(7) 7_566 7_566
N102 Cr0A N201 89.89(7) . .
N102 Cr0A N201 90.11(7) 7_566 .
N201 Cr0A N201 180.0 . 7_566
C103 N101 Cr0A 126.41(13) . .
C103 N101 C108 108.42(16) . 7_566
C108 N101 Cr0A 125.17(14) 7_566 .
C104 N102 Cr0A 126.02(13) . .
C107 N102 Cr0A 124.82(14) . .
C107 N102 C104 109.15(16) . .
C103 N103 C104 122.99(17) . .
C108 N104 C107 123.80(17) . .
C201 N201 Cr0A 125.48(15) . .
C201 N201 C202 105.33(18) . .
C202 N201 Cr0A 129.18(14) . .
C201 N202 C203 106.78(19) . .
C201 N202 C204 125.6(2) . .
C203 N202 C204 127.5(2) . .
C102 C101 C108 107.41(17) . 7_566
C109 C101 C102 121.1(2) . .
C109 C101 C108 131.4(2) . 7_566
C101 C102 C103 106.61(17) . .
C112 C102 C101 121.47(19) . .
C112 C102 C103 131.9(2) . .
N101 C103 C102 108.97(17) . .
N103 C103 N101 127.77(18) . .
N103 C103 C102 123.24(18) . .
N102 C104 C105 108.68(17) . .
N103 C104 N102 127.38(18) . .
N103 C104 C105 123.93(18) . .
C106 C105 C104 106.44(17) . .
C113 C105 C104 132.81(19) . .
C113 C105 C106 120.75(19) . .
C105 C106 C107 107.11(17) . .
C116 C106 C105 120.62(19) . .
C116 C106 C107 132.3(2) . .
N102 C107 C106 108.61(17) . .
N104 C107 N102 127.61(18) . .
N104 C107 C106 123.78(18) . .
N101 C108 C101 108.54(17) 7_566 7_566
N104 C108 N101 127.95(18) . 7_566
N104 C108 C101 123.51(18) . 7_566
C101 C109 H109 121.3 . .
C110 C109 C101 117.4(2) . .
C110 C109 H109 121.3 . .
C109 C110 H110 119.3 . .
C109 C110 C111 121.4(2) . .
C111 C110 H110 119.3 . .
C110 C111 H111 119.4 . .
C112 C111 C110 121.1(2) . .
C112 C111 H111 119.4 . .
C102 C112 C111 117.5(2) . .
C102 C112 H112 121.3 . .
C111 C112 H112 121.3 . .
C105 C113 H113 121.2 . .
C114 C113 C105 117.6(2) . .
C114 C113 H113 121.2 . .
C113 C114 H114 119.1 . .
C113 C114 C115 121.7(2) . .
C115 C114 H114 119.1 . .
C114 C115 H115 119.4 . .
C116 C115 C114 121.3(2) . .
C116 C115 H115 119.4 . .
C106 C116 H116 121.0 . .
C115 C116 C106 118.0(2) . .
C115 C116 H116 121.0 . .
N201 C201 N202 111.8(2) . .
N201 C201 H201 124.1 . .
N202 C201 H201 124.1 . .
N201 C202 H202 125.2 . .
C203 C202 N201 109.6(2) . .
C203 C202 H202 125.2 . .
N202 C203 H203 126.7 . .
C202 C203 N202 106.55(19) . .
C202 C203 H203 126.7 . .
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 . .
C2S C1S Cl1S 119.7(2) . .
C6S C1S Cl1S 120.6(2) . .
C6S C1S C2S 119.6(2) . .
C1S C2S Cl2S 119.6(2) . .
C3S C2S Cl2S 120.0(2) . .
C3S C2S C1S 120.4(3) . .
C2S C3S H3S 120.1 . .
C2S C3S C4S 119.8(3) . .
C4S C3S H3S 120.1 . .
C3S C4S H4S 120.1 . .
C3S C4S C5S 119.8(3) . .
C5S C4S H4S 120.1 . .
C4S C5S H5S 120.1 . .
C6S C5S C4S 119.8(3) . .
C6S C5S H5S 120.1 . .
C1S C6S H6S 119.7 . .
C5S C6S C1S 120.5(3) . .
C5S C6S H6S 119.7 . .
C2T C1T Cl1T 119.7(2) . .
C6T C1T Cl1T 120.6(2) . .
C6T C1T C2T 119.6(3) . .
C1T C2T Cl2T 119.5(2) . .
C3T C2T Cl2T 120.0(2) . .
C3T C2T C1T 120.4(3) . .
C2T C3T H3T 120.1 . .
C2T C3T C4T 119.7(3) . .
C4T C3T H3T 120.1 . .
C3T C4T H4T 120.1 . .
C3T C4T C5T 119.8(3) . .
C5T C4T H4T 120.1 . .
C4T C5T H5T 120.1 . .
C6T C5T C4T 119.7(3) . .
C6T C5T H5T 120.1 . .
C1T C6T H6T 119.8 . .
C5T C6T C1T 120.5(3) . .
C5T C6T H6T 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr0A N101 1.9679(16) .
Cr0A N101 1.9680(16) 7_566
Cr0A N102 1.9841(16) .
Cr0A N102 1.9841(17) 7_566
Cr0A N201 2.0858(17) 7_566
Cr0A N201 2.0858(17) .
N101 C103 1.387(3) .
N101 C108 1.387(2) 7_566
N102 C104 1.375(3) .
N102 C107 1.375(2) .
N103 C103 1.316(3) .
N103 C104 1.351(3) .
N104 C107 1.346(3) .
N104 C108 1.313(3) .
N201 C201 1.322(3) .
N201 C202 1.377(3) .
N202 C201 1.341(3) .
N202 C203 1.373(3) .
N202 C204 1.463(3) .
C101 C102 1.392(3) .
C101 C108 1.463(3) 7_566
C101 C109 1.393(3) .
C102 C103 1.465(3) .
C102 C112 1.390(3) .
C104 C105 1.439(3) .
C105 C106 1.413(3) .
C105 C113 1.405(3) .
C106 C107 1.431(3) .
C106 C116 1.402(3) .
C109 H109 0.9300 .
C109 C110 1.391(3) .
C110 H110 0.9300 .
C110 C111 1.394(3) .
C111 H111 0.9300 .
C111 C112 1.390(3) .
C112 H112 0.9300 .
C113 H113 0.9300 .
C113 C114 1.381(3) .
C114 H114 0.9300 .
C114 C115 1.403(3) .
C115 H115 0.9300 .
C115 C116 1.381(3) .
C116 H116 0.9300 .
C201 H201 0.9300 .
C202 H202 0.9300 .
C202 C203 1.353(3) .
C203 H203 0.9300 .
C204 H20A 0.9600 .
C204 H20B 0.9600 .
C204 H20C 0.9600 .
Cl1S C1S 1.726(2) .
Cl2S C2S 1.736(3) .
C1S C2S 1.391(3) .
C1S C6S 1.383(4) .
C2S C3S 1.384(4) .
C3S H3S 0.9300 .
C3S C4S 1.390(4) .
C4S H4S 0.9300 .
C4S C5S 1.399(4) .
C5S H5S 0.9300 .
C5S C6S 1.382(4) .
C6S H6S 0.9300 .
Cl1T C1T 1.726(3) .
Cl2T C2T 1.736(3) .
C1T C2T 1.391(4) .
C1T C6T 1.383(4) .
C2T C3T 1.384(4) .
C3T H3T 0.9300 .
C3T C4T 1.390(4) .
C4T H4T 0.9300 .
C4T C5T 1.400(4) .
C5T H5T 0.9300 .
C5T C6T 1.382(4) .
C6T H6T 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
1.9915 0.0004 -0.9966 -0.0434 -0.0398 -0.0167
-1.9915 -0.0004 0.9966 0.0434 0.0398 0.0167
-0.9964 0.9956 0.9973 0.0353 -0.0095 0.0703
0.9964 -0.9956 -0.9973 -0.0353 0.0095 -0.0703
-0.0018 0.9956 -0.9953 0.0342 -0.0680 0.0187
0.0018 -0.9956 0.9953 -0.0342 0.0680 -0.0187
0.9961 0.0003 -0.0002 -0.0285 -0.0070 0.0061
-0.9961 -0.0003 0.0002 0.0285 0.0070 -0.0061
