#------------------------------------------------------------------------------
#$Date: 2017-05-09 04:57:18 +0300 (Tue, 09 May 2017) $
#$Revision: 196569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/29/7042925.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_7042925
loop_
_publ_author_name
'Brechin, Euan K.'
'Fraser, Hector'
'Nichol, Gary Stephen'
'Velmurugan, Gunasekaran'
'Rajaraman, Gopalan'
_publ_section_title
;
 Magneto-structural correlations in a family of dialkoxo bridged chromium
 dimers
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01197K
_journal_year                    2017
_chemical_formula_moiety         'C14 H20 Cl4 Cr2 N2 O4, 2(C2 H3 N)'
_chemical_formula_sum            'C18 H26 Cl4 Cr2 N4 O4'
_chemical_formula_weight         608.23
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-10-08
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2017-03-27 deposited with the CCDC.
2017-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                112.400(4)
_cell_angle_beta                 101.243(3)
_cell_angle_gamma                102.099(3)
_cell_formula_units_Z            1
_cell_length_a                   8.2906(3)
_cell_length_b                   8.5467(3)
_cell_length_c                   10.1679(4)
_cell_measurement_reflns_used    5690
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      73.2890
_cell_measurement_theta_min      4.9160
_cell_volume                     620.48(5)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   29.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000  120.0000 79

#__ type_ start__ end____ width___ exp.time_
  2 omega  -50.00   29.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686   38.0000  -90.0000 79

#__ type_ start__ end____ width___ exp.time_
  3 omega -122.00   -6.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -19.0000  -60.0000 116

#__ type_ start__ end____ width___ exp.time_
  4 omega   12.00  117.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1686   77.0000  -30.0000 105

#__ type_ start__ end____ width___ exp.time_
  5 omega   27.00  101.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1686 -130.0000  142.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega   23.00   98.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1686 -125.0000 -150.0000 75

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000  -30.0000 59

#__ type_ start__ end____ width___ exp.time_
  8 omega   30.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000 -120.0000 79

#__ type_ start__ end____ width___ exp.time_
  9 omega   41.00  139.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
 10 omega   40.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000   30.0000 59

#__ type_ start__ end____ width___ exp.time_
 11 omega   40.00  124.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -130.0000  142.0000 84

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000  120.0000 55

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -45.0000 -150.0000 59

#__ type_ start__ end____ width___ exp.time_
 14 omega   87.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
 15 omega   94.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  125.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
 16 omega   36.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000 -120.0000 55

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00  121.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000    0.0000 82

#__ type_ start__ end____ width___ exp.time_
 18 omega   39.00  121.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -150.0000 82

#__ type_ start__ end____ width___ exp.time_
 19 omega   87.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000    0.0000 91

#__ type_ start__ end____ width___ exp.time_
 20 omega   39.00  121.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -180.0000 82

#__ type_ start__ end____ width___ exp.time_
 21 omega   87.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000  120.0000 91

#__ type_ start__ end____ width___ exp.time_
 22 omega   87.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
 23 omega   37.00  142.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -77.0000  -30.0000 105

#__ type_ start__ end____ width___ exp.time_
 24 omega   36.00   91.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -30.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
 25 omega   39.00  121.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
 26 omega -117.00  -12.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -77.0000   60.0000 105

#__ type_ start__ end____ width___ exp.time_
 27 omega -113.00  -17.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000  120.0000 96

#__ type_ start__ end____ width___ exp.time_
 28 omega -113.00  -17.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -57.0000 -150.0000 96

#__ type_ start__ end____ width___ exp.time_
 29 omega -117.00  -12.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -43.1686  -77.0000  -30.0000 105

#__ type_ start__ end____ width___ exp.time_
 30 omega    1.00   83.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       43.1686  -99.0000    0.0000 82

#__ type_ start__ end____ width___ exp.time_
 31 omega   87.00  128.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000  -60.0000 41

#__ type_ start__ end____ width___ exp.time_
 32 omega   87.00  178.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   30.0000 -120.0000 91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0690679000
_diffrn_orient_matrix_UB_12      -0.0880201000
_diffrn_orient_matrix_UB_13      -0.1718058000
_diffrn_orient_matrix_UB_21      -0.0237423000
_diffrn_orient_matrix_UB_22      0.1758822000
_diffrn_orient_matrix_UB_23      0.0047308000
_diffrn_orient_matrix_UB_31      0.1856334000
_diffrn_orient_matrix_UB_32      0.0588079000
_diffrn_orient_matrix_UB_33      -0.0071201000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10079
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.392
_diffrn_reflns_theta_min         4.938
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69348
_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            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       block
_exptl_crystal_F_000             310
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of acetonitrile and hexane by vapour diffusion'
_exptl_crystal_size_max          0.0925
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.0399
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       0.0050(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2577
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0466
_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)+(0.0837P)²+0.3629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2421
_reflns_number_total             2577
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01197k2.cif
_cod_data_source_block           7
_cod_original_cell_volume        620.49(4)
_cod_database_code               7042925
_chemical_oxdiff_formula         'C30 H30 N8 O20 Cr Cl B Na'
_chemical_oxdiff_usercomment     '@ 120 K 152'
_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 100.00
_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, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-H2A = O2-H2B
 0.84 with sigma of 0.02
 H2A-H2B
 1.35 with sigma of 0.04
3.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4)
3.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_submission    2015-10-07
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems Cryostream 700+'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone oil'
_olex2_submission_original_sample_id 152
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Cr1 Cr 0.44409(5) 0.49478(5) 0.63330(5) 0.02465(19) Uani 1 1 d .
Cl1 Cl 0.72778(9) 0.62765(10) 0.79609(8) 0.0367(2) Uani 1 1 d .
Cl2 Cl 0.38542(11) 0.28321(9) 0.72119(9) 0.0376(2) Uani 1 1 d .
O1 O 0.4747(2) 0.6429(2) 0.5293(2) 0.0267(4) Uani 1 1 d .
O2 O 0.1929(3) 0.3656(3) 0.4893(2) 0.0307(4) Uani 1 1 d D
H2A H 0.159(5) 0.266(3) 0.473(4) 0.037 Uiso 1 1 d DR
H2B H 0.195(5) 0.378(5) 0.417(3) 0.037 Uiso 1 1 d DR
N1 N 0.3601(3) 0.6782(3) 0.7857(3) 0.0286(5) Uani 1 1 d .
C1 C 0.3877(4) 0.6893(4) 0.9255(3) 0.0323(6) Uani 1 1 d .
H1 H 0.4462 0.6152 0.9502 0.039 Uiso 1 1 calc R
C2 C 0.3347(4) 0.8037(4) 1.0329(4) 0.0365(7) Uani 1 1 d .
H2 H 0.3544 0.8065 1.1291 0.044 Uiso 1 1 calc R
C3 C 0.2523(4) 0.9143(4) 0.9988(4) 0.0381(7) Uani 1 1 d .
H3 H 0.2137 0.9938 1.0706 0.046 Uiso 1 1 calc R
C4 C 0.2274(4) 0.9068(4) 0.8574(4) 0.0360(7) Uani 1 1 d .
H4 H 0.1726 0.9831 0.8324 0.043 Uiso 1 1 calc R
C5 C 0.2819(4) 0.7881(4) 0.7519(3) 0.0300(6) Uani 1 1 d .
C6 C 0.2587(4) 0.7839(4) 0.6002(3) 0.0315(6) Uani 1 1 d .
H6A H 0.2164 0.8835 0.5992 0.038 Uiso 1 1 calc R
H6B H 0.1688 0.6713 0.5254 0.038 Uiso 1 1 calc R
C7 C 0.4234(4) 0.7978(4) 0.5544(4) 0.0307(6) Uani 1 1 d .
H7A H 0.4038 0.8145 0.4621 0.037 Uiso 1 1 calc R
H7B H 0.5176 0.9034 0.6340 0.037 Uiso 1 1 calc R
N2 N 0.1016(4) -0.0036(4) 0.3528(4) 0.0451(7) Uani 1 1 d .
C8 C 0.0557(4) -0.1547(4) 0.2837(4) 0.0381(7) Uani 1 1 d .
C9 C -0.0044(5) -0.3448(5) 0.1935(5) 0.0502(9) Uani 1 1 d .
H9A H -0.0691 -0.4030 0.2423 0.075 Uiso 1 1 calc GR
H9B H 0.0950 -0.3877 0.1817 0.075 Uiso 1 1 calc GR
H9C H -0.0801 -0.3730 0.0951 0.075 Uiso 1 1 calc GR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 '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
-1 -1 6 0.0167 -1.0005 -0.9998 5.9999 -0.8737 -0.1237 -0.2872
1 1 -6 0.0270 1.0005 0.9998 -5.9999 0.8737 0.1237 0.2872
-5 -1 1 0.0239 -4.9985 -1.0017 1.0015 0.2613 -0.0528 -0.9939
5 1 -1 0.0239 4.9985 1.0017 -1.0015 -0.2613 0.0528 0.9939
1 -6 2 0.0411 1.0009 -6.0015 2.0011 0.1153 -1.0699 -0.1814
5 2 -3 0.0199 4.9986 2.0018 -3.0016 -0.0058 0.2192 1.0670
-5 -2 3 0.0199 -4.9986 -2.0018 3.0016 0.0058 -0.2192 -1.0670
-1 5 -1 0.0313 -1.0009 5.0013 -1.0009 -0.1991 0.8987 0.1154
0 3 3 0.0235 -0.0013 3.0015 2.9989 -0.7793 0.5421 0.1549
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
Cl2 Cr1 Cl1 92.22(3) . .
O1 Cr1 Cl1 90.88(6) 2_666 .
O1 Cr1 Cl1 94.26(6) . .
O1 Cr1 Cl2 171.24(6) . .
O1 Cr1 Cl2 97.01(6) 2_666 .
O1 Cr1 O1 77.02(8) . 2_666
O1 Cr1 O2 88.04(9) . .
O1 Cr1 O2 88.20(8) 2_666 .
O1 Cr1 N1 90.94(9) . .
O1 Cr1 N1 167.95(9) 2_666 .
O2 Cr1 Cl1 177.27(6) . .
O2 Cr1 Cl2 85.34(7) . .
O2 Cr1 N1 90.91(9) . .
N1 Cr1 Cl1 90.53(7) . .
N1 Cr1 Cl2 94.89(7) . .
Cr1 O1 Cr1 102.98(8) . 2_666
C7 O1 Cr1 129.69(18) . 2_666
C7 O1 Cr1 126.67(18) . .
Cr1 O2 H2A 113(3) . .
Cr1 O2 H2B 105(3) . .
H2A O2 H2B 113(4) . .
C1 N1 Cr1 118.39(19) . .
C5 N1 Cr1 122.9(2) . .
C5 N1 C1 118.7(2) . .
N1 C1 H1 118.6 . .
N1 C1 C2 122.7(3) . .
C2 C1 H1 118.6 . .
C1 C2 H2 120.5 . .
C1 C2 C3 119.1(3) . .
C3 C2 H2 120.5 . .
C2 C3 H3 120.7 . .
C2 C3 C4 118.6(3) . .
C4 C3 H3 120.7 . .
C3 C4 H4 119.8 . .
C3 C4 C5 120.4(3) . .
C5 C4 H4 119.8 . .
N1 C5 C4 120.5(3) . .
N1 C5 C6 119.2(2) . .
C4 C5 C6 120.2(3) . .
C5 C6 H6A 108.8 . .
C5 C6 H6B 108.8 . .
C5 C6 C7 113.8(2) . .
H6A C6 H6B 107.7 . .
C7 C6 H6A 108.8 . .
C7 C6 H6B 108.8 . .
O1 C7 C6 111.5(2) . .
O1 C7 H7A 109.3 . .
O1 C7 H7B 109.3 . .
C6 C7 H7A 109.3 . .
C6 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
N2 C8 C9 178.6(4) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9B 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 Cl1 2.3433(8) .
Cr1 Cl2 2.3103(8) .
Cr1 O1 1.944(2) .
Cr1 O1 1.963(2) 2_666
Cr1 O2 2.077(2) .
Cr1 N1 2.091(2) .
O1 Cr1 1.963(2) 2_666
O1 C7 1.421(3) .
O2 H2A 0.775(18) .
O2 H2B 0.784(18) .
N1 C1 1.357(4) .
N1 C5 1.355(4) .
C1 H1 0.9500 .
C1 C2 1.377(4) .
C2 H2 0.9500 .
C2 C3 1.381(5) .
C3 H3 0.9500 .
C3 C4 1.386(5) .
C4 H4 0.9500 .
C4 C5 1.392(4) .
C5 C6 1.502(4) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 C7 1.522(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
N2 C8 1.142(4) .
C8 C9 1.441(5) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A N2 0.775(18) 2.05(2) 2.777(4) 156(4) .
O2 H2B Cl1 0.784(18) 2.36(2) 3.117(2) 161(4) 2_666
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
Cr1 O1 C7 C6 -33.2(3) .
Cr1 O1 C7 C6 135.9(2) 2_666
Cr1 N1 C1 C2 -178.9(2) .
Cr1 N1 C5 C4 179.5(2) .
Cr1 N1 C5 C6 -2.0(4) .
N1 C1 C2 C3 -1.1(5) .
N1 C5 C6 C7 -50.1(4) .
C1 N1 C5 C4 -1.6(4) .
C1 N1 C5 C6 176.9(3) .
C1 C2 C3 C4 -0.5(5) .
C2 C3 C4 C5 1.0(5) .
C3 C4 C5 N1 0.0(5) .
C3 C4 C5 C6 -178.4(3) .
C4 C5 C6 C7 128.4(3) .
C5 N1 C1 C2 2.2(4) .
C5 C6 C7 O1 68.4(3) .
