#------------------------------------------------------------------------------
#$Date: 2017-05-09 04:57:18 +0300 (Tue, 09 May 2017) $
#$Revision: 196569 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/29/7042923.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_7042923
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_absolute_configuration ad
_chemical_formula_moiety         '2(C11 H11 Cl2 Cr N2 O), 2(C5 H5 N)'
_chemical_formula_sum            'C32 H32 Cl4 Cr2 N6 O2'
_chemical_formula_weight         778.43
_space_group_crystal_system      tetragonal
_space_group_IT_number           80
_space_group_name_Hall           'I 4bw'
_space_group_name_H-M_alt        'I 41'
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-05-02
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-03-27 deposited with the CCDC.
2017-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.2418(2)
_cell_length_b                   16.2418(2)
_cell_length_c                   25.6069(6)
_cell_measurement_reflns_used    7432
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      74.7900
_cell_measurement_theta_min      5.1490
_cell_volume                     6755.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.42b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.42b (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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_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 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -122.00  -6.00   1.00    5.00    --  -43.17 -19.00 150.00  116
  2  ω   -113.00 -17.00   1.00    5.00    --  -43.17 -57.00 -60.00   96
  3  ω    -70.00  27.00   1.00    5.00    --  -43.17  57.00  90.00   97
  4  ω     87.00 178.00   1.00   20.00    --  111.00  45.00-120.00   91
  5  ω     37.00 142.00   1.00   20.00    --  111.00 -77.00-120.00  105
  6  ω     37.00 142.00   1.00   20.00    --  111.00 -77.00   0.00  105
  7  ω     30.00 109.00   1.00   20.00    --  111.00 -94.00-150.00   79
  8  ω     36.00 135.00   1.00   20.00    --  111.00 -30.00  30.00   99
  9  ω     87.00 178.00   1.00   20.00    --  111.00  45.00   0.00   91
 10  ω     40.00 135.00   1.00   20.00    --  111.00 -45.00 -90.00   95
 11  ω     37.00 142.00   1.00   20.00    --  111.00 -77.00 120.00  105
 12  ω     94.00 178.00   1.00   20.00    --  111.00 125.00 -60.00   84
 13  ω     30.00 109.00   1.00   20.00    --  111.00 -94.00 -30.00   79
 14  ω    106.00 160.00   1.00   20.00    --  111.00 125.00-180.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction SuperNova'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0493161000
_diffrn_orient_matrix_UB_12      0.0465783000
_diffrn_orient_matrix_UB_13      0.0420147000
_diffrn_orient_matrix_UB_21      -0.0015276000
_diffrn_orient_matrix_UB_22      0.0769691000
_diffrn_orient_matrix_UB_23      -0.0351145000
_diffrn_orient_matrix_UB_31      -0.0810507000
_diffrn_orient_matrix_UB_32      -0.0298702000
_diffrn_orient_matrix_UB_33      -0.0249563000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28737
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.316
_diffrn_reflns_theta_min         3.222
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           0.8
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.539
_exptl_absorpt_correction_T_max  0.7789
_exptl_absorpt_correction_T_min  0.3885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1121 before and 0.0825 after correction.
The Ratio of minimum to maximum transmission is 0.4988.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       block
_exptl_crystal_F_000             3184
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of pyridine and diethyl ether by vapour diffusion'
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.046
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6396
_refine_ls_number_restraints     247
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0739
_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)+(0.1092P)²+21.3008P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1952
_refine_ls_wR_factor_ref         0.2107
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5590
_reflns_number_total             6396
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01197k2.cif
_cod_data_source_block           5
_cod_database_code               7042923
_chemical_oxdiff_formula         'C30 H30 N10 O10 Cr Cl'
_chemical_oxdiff_usercomment     '@ 120 K 589'
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.41(3) 0.097(19) 0.089(19) 0.400(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Rigid body (RIGU) restrains
 N5, C23, C24, C25, C26, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N6, C28, C29, C30, C31, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N4, C18, C19, C20, C21, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2, N3, C12, C13, C14, C15, C16, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1, N1, C1, C2, C3, C4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C7, C8, C9, C10, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Cl3A)=Sof(Cl4A)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl4)=FVAR(1)
 Sof(Cl1A)=Sof(Cl2A)=1-FVAR(2)
 Sof(Cl1)=Sof(Cl2)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C17(H17A,H17B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
 C29(H29), C30(H30), C31(H31), C32(H32)
5.c Fitted hexagon refined as free rotating group:
 N5(C23,C24,C25,C26,C27), N6(C28,C29,C30,C31,C32)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-04-29
_olex2_date_sample_submission    2016-04-25
_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 589
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.909
_oxdiff_exptl_absorpt_empirical_full_min 0.651
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
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
Cr1 Cr 0.05851(17) 0.42623(16) 0.62528(9) 0.0404(6) Uani 1 1 d . . . . .
Cl1A Cl 0.2176(12) 0.4701(17) 0.6420(9) 0.076(7) Uani 0.283(13) 1 d . . P A 2
Cl2A Cl 0.0862(19) 0.3008(13) 0.6212(8) 0.073(7) Uani 0.283(13) 1 d . . P A 2
O1 O 0.0617(7) 0.5476(6) 0.6220(4) 0.041(2) Uani 1 1 d . U . . .
N1 N 0.0772(8) 0.4408(7) 0.5464(5) 0.041(3) Uani 1 1 d . U . . .
N2 N 0.0483(7) 0.4155(7) 0.7062(5) 0.039(2) Uani 1 1 d . U . . .
C1 C 0.0683(11) 0.3841(10) 0.5056(6) 0.051(3) Uani 1 1 d . U . . .
H1 H 0.0410 0.3333 0.5118 0.061 Uiso 1 1 calc R . . . .
C2 C 0.0992(11) 0.4015(11) 0.4556(6) 0.056(3) Uani 1 1 d . U . . .
H2 H 0.0953 0.3628 0.4279 0.067 Uiso 1 1 calc R . . . .
C3 C 0.1371(11) 0.4805(11) 0.4481(7) 0.060(4) Uani 1 1 d . U . . .
H3 H 0.1589 0.4945 0.4148 0.072 Uiso 1 1 calc R . . . .
C4 C 0.1422(10) 0.5331(11) 0.4862(7) 0.053(3) Uani 1 1 d . U . . .
H4 H 0.1668 0.5853 0.4800 0.064 Uiso 1 1 calc R . . . .
C5 C 0.1128(9) 0.5150(8) 0.5353(5) 0.037(3) Uani 1 1 d . U . . .
C6 C 0.1124(7) 0.5753(6) 0.5810(4) 0.033(2) Uani 1 1 d . U . . .
H6A H 0.1693 0.5823 0.5941 0.039 Uiso 1 1 calc R . . . .
H6B H 0.0925 0.6296 0.5688 0.039 Uiso 1 1 calc R . . . .
C7 C 0.0996(11) 0.4526(11) 0.7358(6) 0.060(4) Uani 1 1 d . U . . .
H7 H 0.1398 0.4874 0.7203 0.072 Uiso 1 1 calc R . . . .
C8 C 0.0988(11) 0.4444(10) 0.7873(7) 0.059(4) Uani 1 1 d . U . . .
H8 H 0.1343 0.4776 0.8080 0.071 Uiso 1 1 calc R . . . .
C9 C 0.0464(13) 0.3875(12) 0.8115(8) 0.065(4) Uani 1 1 d . U . . .
H9 H 0.0501 0.3775 0.8480 0.078 Uiso 1 1 calc R . . . .
C10 C -0.0089(11) 0.3476(11) 0.7821(6) 0.053(4) Uani 1 1 d . U . . .
H10 H -0.0467 0.3092 0.7965 0.064 Uiso 1 1 calc R . . . .
C11 C -0.0077(8) 0.3662(10) 0.7281(6) 0.042(3) Uani 1 1 d . U . . .
H11 H -0.0487 0.3425 0.7063 0.051 Uiso 1 1 calc R . . . .
Cr2 Cr 0.43479(19) 0.56692(19) 0.37792(9) 0.0560(10) Uani 1 1 d . . . . .
Cl3A Cl 0.3021(5) 0.5891(5) 0.3736(3) 0.037(2) Uani 0.470(14) 1 d . . P B 2
Cl4A Cl 0.4653(6) 0.7147(4) 0.3906(3) 0.038(2) Uani 0.470(14) 1 d . . P B 2
O2 O 0.5558(7) 0.5538(8) 0.3769(5) 0.058(3) Uani 1 1 d . U . . .
N3 N 0.4510(8) 0.5815(8) 0.2983(5) 0.043(3) Uani 1 1 d . U . . .
N4 N 0.4181(8) 0.5503(9) 0.4580(5) 0.045(3) Uani 1 1 d . U . . .
C12 C 0.3961(12) 0.5537(12) 0.2632(6) 0.065(4) Uani 1 1 d . U . . .
H12 H 0.3528 0.5196 0.2755 0.078 Uiso 1 1 calc R . . . .
C13 C 0.3983(12) 0.5711(14) 0.2111(6) 0.074(5) Uani 1 1 d . U . . .
H13 H 0.3570 0.5519 0.1878 0.089 Uiso 1 1 calc R . . . .
C14 C 0.4629(11) 0.6176(11) 0.1941(7) 0.058(4) Uani 1 1 d . U . . .
H14 H 0.4683 0.6311 0.1582 0.070 Uiso 1 1 calc R . . . .
C15 C 0.5210(13) 0.6451(13) 0.2302(7) 0.066(5) Uani 1 1 d . U . . .
H15 H 0.5646 0.6806 0.2200 0.079 Uiso 1 1 calc R . . . .
C16 C 0.5133(13) 0.6193(15) 0.2802(8) 0.071(5) Uani 1 1 d . U . . .
C17 C 0.5739(12) 0.6149(14) 0.3299(8) 0.082(5) Uani 1 1 d . U . . .
H17A H 0.6295 0.6016 0.3166 0.099 Uiso 1 1 calc R . . . .
H17B H 0.5769 0.6711 0.3448 0.099 Uiso 1 1 calc R . . . .
C18 C 0.4431(13) 0.6039(12) 0.4912(6) 0.072(5) Uani 1 1 d . U . . .
H18 H 0.4765 0.6486 0.4799 0.086 Uiso 1 1 calc R . . . .
C19 C 0.4213(18) 0.5969(14) 0.5448(7) 0.093(7) Uani 1 1 d . U . . .
H19 H 0.4405 0.6364 0.5693 0.111 Uiso 1 1 calc R . . . .
C20 C 0.3753(13) 0.5371(12) 0.5599(7) 0.069(4) Uani 1 1 d . U . . .
H20 H 0.3556 0.5350 0.5948 0.083 Uiso 1 1 calc R . . . .
C21 C 0.3549(14) 0.4755(14) 0.5246(8) 0.072(5) Uani 1 1 d . U . . .
H21 H 0.3296 0.4259 0.5359 0.086 Uiso 1 1 calc R . . . .
C22 C 0.3719(17) 0.4880(14) 0.4738(8) 0.077(6) Uani 1 1 d . U . . .
H22 H 0.3502 0.4510 0.4486 0.092 Uiso 1 1 calc R . . . .
Cl1 Cl 0.2003(3) 0.4137(3) 0.63304(19) 0.0332(13) Uani 0.717(13) 1 d . . P A 1
Cl2 Cl 0.0351(4) 0.2850(3) 0.6153(2) 0.0353(13) Uani 0.717(13) 1 d . . P A 1
Cl3 Cl 0.2867(5) 0.5403(9) 0.3655(4) 0.058(3) Uani 0.530(14) 1 d . . P B 1
Cl4 Cl 0.4143(7) 0.7012(5) 0.3812(5) 0.058(3) Uani 0.530(14) 1 d . . P B 1
N5 N 0.6043(8) 0.7453(10) 0.5052(6) 0.101(8) Uani 1 1 d . U . . .
C23 C 0.6601(12) 0.7422(10) 0.5463(5) 0.134(9) Uani 1 1 d G U . . .
H23 H 0.6409 0.7362 0.5811 0.160 Uiso 1 1 calc R . . . .
C24 C 0.7441(11) 0.7478(12) 0.5364(7) 0.134(9) Uani 1 1 d G U . . .
H24 H 0.7822 0.7457 0.5645 0.160 Uiso 1 1 calc R . . . .
C25 C 0.7722(8) 0.7566(14) 0.4854(9) 0.196(16) Uani 1 1 d G U . . .
H25 H 0.8296 0.7605 0.4787 0.235 Uiso 1 1 calc R . . . .
C26 C 0.7164(11) 0.7598(12) 0.4444(6) 0.149(10) Uani 1 1 d G U . . .
H26 H 0.7356 0.7658 0.4095 0.178 Uiso 1 1 calc R . . . .
C27 C 0.6324(10) 0.7541(10) 0.4542(5) 0.122(8) Uani 1 1 d G U . . .
H27 H 0.5942 0.7563 0.4261 0.146 Uiso 1 1 calc R . . . .
N6 N 0.1032(4) 0.7636(7) 0.5030(3) 0.053(3) Uani 1 1 d . U . . .
C28 C 0.1671(6) 0.7747(7) 0.5384(3) 0.055(3) Uani 1 1 d G U . . .
H28 H 0.1552 0.7841 0.5743 0.066 Uiso 1 1 calc R . . . .
C29 C 0.2483(5) 0.7721(9) 0.5214(4) 0.073(5) Uani 1 1 d G U . . .
H29 H 0.2920 0.7797 0.5456 0.087 Uiso 1 1 calc R . . . .
C30 C 0.2656(4) 0.7584(10) 0.4690(5) 0.103(8) Uani 1 1 d G U . . .
H30 H 0.3212 0.7566 0.4573 0.123 Uiso 1 1 calc R . . . .
C31 C 0.2018(6) 0.7473(8) 0.4336(3) 0.071(5) Uani 1 1 d G U . . .
H31 H 0.2136 0.7379 0.3977 0.086 Uiso 1 1 calc R . . . .
C32 C 0.1205(5) 0.7499(7) 0.4506(3) 0.055(3) Uani 1 1 d G U . . .
H32 H 0.0769 0.7423 0.4264 0.065 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
-9 -2 -9 0.0939
0 -7 12 0.0905
7 -1 12 0.0877
2 8 -11 0.0264
-5 7 10 0.0361
5 -7 -10 0.0098
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
Cl2A Cr1 Cl1A 93.4(10) . .
O1 Cr1 Cl1A 73.7(7) . .
O1 Cr1 Cl1A 151.7(6) 6_454 .
O1 Cr1 Cl2A 165.1(9) . .
O1 Cr1 Cl2A 114.5(9) 6_454 .
O1 Cr1 O1 79.1(5) . 6_454
O1 Cr1 N1 94.5(5) 6_454 .
O1 Cr1 N1 80.7(5) . .
O1 Cr1 N2 97.4(5) . .
O1 Cr1 N2 89.0(5) 6_454 .
O1 Cr1 Cl1 93.7(4) . .
O1 Cr1 Cl1 172.4(4) 6_454 .
O1 Cr1 Cl2 168.3(4) . .
O1 Cr1 Cl2 92.6(4) 6_454 .
N1 Cr1 Cl1A 89.1(6) . .
N1 Cr1 Cl2A 91.8(6) . .
N1 Cr1 N2 175.6(5) . .
N1 Cr1 Cl1 87.0(4) . .
N1 Cr1 Cl2 91.7(4) . .
N2 Cr1 Cl1A 86.6(6) . .
N2 Cr1 Cl2A 89.2(7) . .
N2 Cr1 Cl1 89.2(4) . .
N2 Cr1 Cl2 90.8(4) . .
Cl1 Cr1 Cl2 94.8(2) . .
Cr1 O1 Cr1 100.6(5) . 6_454
C6 O1 Cr1 122.3(8) . 6_454
C6 O1 Cr1 111.5(8) . .
C1 N1 Cr1 129.9(10) . .
C5 N1 Cr1 111.6(10) . .
C5 N1 C1 118.0(13) . .
C7 N2 Cr1 119.8(11) . .
C7 N2 C11 118.6(13) . .
C11 N2 Cr1 121.4(11) . .
N1 C1 H1 119.6 . .
N1 C1 C2 120.7(15) . .
C2 C1 H1 119.6 . .
C1 C2 H2 121.5 . .
C1 C2 C3 117.0(15) . .
C3 C2 H2 121.5 . .
C2 C3 H3 119.5 . .
C4 C3 C2 121.0(16) . .
C4 C3 H3 119.5 . .
C3 C4 H4 119.2 . .
C3 C4 C5 121.5(16) . .
C5 C4 H4 119.2 . .
N1 C5 C4 121.6(14) . .
N1 C5 C6 113.9(11) . .
C4 C5 C6 124.4(13) . .
O1 C6 C5 111.7(10) . .
O1 C6 H6A 109.3 . .
O1 C6 H6B 109.3 . .
C5 C6 H6A 109.3 . .
C5 C6 H6B 109.3 . .
H6A C6 H6B 107.9 . .
N2 C7 H7 118.8 . .
N2 C7 C8 122.4(16) . .
C8 C7 H7 118.8 . .
C7 C8 H8 119.6 . .
C7 C8 C9 120.8(17) . .
C9 C8 H8 119.6 . .
C8 C9 H9 120.8 . .
C10 C9 C8 118.5(17) . .
C10 C9 H9 120.8 . .
C9 C10 H10 122.1 . .
C9 C10 C11 115.9(16) . .
C11 C10 H10 122.1 . .
N2 C11 C10 123.2(14) . .
N2 C11 H11 118.4 . .
C10 C11 H11 118.4 . .
Cl3A Cr2 Cl4A 92.5(3) . .
O2 Cr2 Cl3A 103.9(5) 6_554 .
O2 Cr2 Cl3A 175.1(5) . .
O2 Cr2 Cl4A 84.7(5) . .
O2 Cr2 Cl4A 162.5(5) 6_554 .
O2 Cr2 O2 79.3(6) 6_554 .
O2 Cr2 N3 95.2(5) 6_554 .
O2 Cr2 N3 82.7(5) . .
O2 Cr2 N4 83.9(6) 6_554 .
O2 Cr2 N4 97.4(5) . .
O2 Cr2 Cl3 84.2(5) 6_554 .
O2 Cr2 Cl3 161.7(5) . .
O2 Cr2 Cl4 175.6(5) 6_554 .
O2 Cr2 Cl4 104.9(5) . .
N3 Cr2 Cl3A 93.3(4) . .
N3 Cr2 Cl4A 89.6(4) . .
N3 Cr2 N4 179.1(5) . .
N3 Cr2 Cl3 91.0(5) . .
N3 Cr2 Cl4 86.7(5) . .
N4 Cr2 Cl3A 86.7(4) . .
N4 Cr2 Cl4A 91.3(5) . .
N4 Cr2 Cl3 88.7(5) . .
N4 Cr2 Cl4 94.1(5) . .
Cl4 Cr2 Cl3 91.8(4) . .
Cr2 O2 Cr2 100.7(6) 6_554 .
C17 O2 Cr2 128.3(10) . 6_554
C17 O2 Cr2 97.3(10) . .
C12 N3 Cr2 122.4(12) . .
C16 N3 Cr2 121.1(14) . .
C16 N3 C12 116.5(17) . .
C18 N4 Cr2 121.5(12) . .
C18 N4 C22 119.8(16) . .
C22 N4 Cr2 118.3(12) . .
N3 C12 H12 117.7 . .
N3 C12 C13 124.5(19) . .
C13 C12 H12 117.7 . .
C12 C13 H13 121.8 . .
C12 C13 C14 116.5(19) . .
C14 C13 H13 121.8 . .
C13 C14 H14 120.4 . .
C13 C14 C15 119.2(17) . .
C15 C14 H14 120.4 . .
C14 C15 H15 121.1 . .
C16 C15 C14 117.7(18) . .
C16 C15 H15 121.1 . .
N3 C16 C15 125(2) . .
N3 C16 C17 100.2(17) . .
C15 C16 C17 134.9(18) . .
O2 C17 C16 120.9(16) . .
O2 C17 H17A 107.1 . .
O2 C17 H17B 107.1 . .
C16 C17 H17A 107.1 . .
C16 C17 H17B 107.1 . .
H17A C17 H17B 106.8 . .
N4 C18 H18 119.8 . .
N4 C18 C19 120.4(19) . .
C19 C18 H18 119.8 . .
C18 C19 H19 120.1 . .
C20 C19 C18 119.7(19) . .
C20 C19 H19 120.1 . .
C19 C20 H20 120.4 . .
C19 C20 C21 119.2(18) . .
C21 C20 H20 120.4 . .
C20 C21 H21 120.9 . .
C22 C21 C20 118(2) . .
C22 C21 H21 120.9 . .
N4 C22 C21 122(2) . .
N4 C22 H22 119.0 . .
C21 C22 H22 119.0 . .
C23 N5 C27 120.0 . .
N5 C23 H23 120.0 . .
N5 C23 C24 120.0 . .
C24 C23 H23 120.0 . .
C23 C24 H24 120.0 . .
C25 C24 C23 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 H25 120.0 . .
C24 C25 C26 120.0 . .
C26 C25 H25 120.0 . .
C25 C26 H26 120.0 . .
C27 C26 C25 120.0 . .
C27 C26 H26 120.0 . .
N5 C27 H27 120.0 . .
C26 C27 N5 120.0 . .
C26 C27 H27 120.0 . .
C28 N6 C32 120.0 . .
N6 C28 H28 120.0 . .
N6 C28 C29 120.0 . .
C29 C28 H28 120.0 . .
C28 C29 H29 120.0 . .
C30 C29 C28 120.0 . .
C30 C29 H29 120.0 . .
C29 C30 H30 120.0 . .
C31 C30 C29 120.0 . .
C31 C30 H30 120.0 . .
C30 C31 H31 120.0 . .
C30 C31 C32 120.0 . .
C32 C31 H31 120.0 . .
N6 C32 H32 120.0 . .
C31 C32 N6 120.0 . .
C31 C32 H32 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 Cl1A 2.71(2) .
Cr1 Cl2A 2.09(2) .
Cr1 O1 1.974(11) .
Cr1 O1 2.000(11) 6_454
Cr1 N1 2.057(13) .
Cr1 N2 2.086(12) .
Cr1 Cl1 2.321(5) .
Cr1 Cl2 2.340(5) .
O1 Cr1 2.000(11) 6_454
O1 C6 1.407(16) .
N1 C1 1.399(17) .
N1 C5 1.366(19) .
N2 C7 1.28(2) .
N2 C11 1.335(19) .
C1 H1 0.9500 .
C1 C2 1.41(2) .
C2 H2 0.9500 .
C2 C3 1.44(2) .
C3 H3 0.9500 .
C3 C4 1.30(2) .
C4 H4 0.9500 .
C4 C5 1.38(2) .
C5 C6 1.526(16) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7 0.9500 .
C7 C8 1.33(2) .
C8 H8 0.9500 .
C8 C9 1.40(3) .
C9 H9 0.9500 .
C9 C10 1.34(3) .
C10 H10 0.9500 .
C10 C11 1.41(2) .
C11 H11 0.9500 .
Cr2 Cl3A 2.187(8) .
Cr2 Cl4A 2.471(8) .
Cr2 O2 1.966(13) 6_554
Cr2 O2 1.977(12) .
Cr2 N3 2.070(13) .
Cr2 N4 2.086(12) .
Cr2 Cl3 2.464(9) .
Cr2 Cl4 2.208(9) .
O2 Cr2 1.966(13) 6_554
O2 C17 1.59(2) .
N3 C12 1.34(2) .
N3 C16 1.27(2) .
N4 C18 1.28(2) .
N4 C22 1.32(3) .
C12 H12 0.9500 .
C12 C13 1.36(2) .
C13 H13 0.9500 .
C13 C14 1.36(3) .
C14 H14 0.9500 .
C14 C15 1.39(3) .
C15 H15 0.9500 .
C15 C16 1.35(3) .
C16 C17 1.61(3) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18 0.9500 .
C18 C19 1.42(3) .
C19 H19 0.9500 .
C19 C20 1.28(3) .
C20 H20 0.9500 .
C20 C21 1.39(3) .
C21 H21 0.9500 .
C21 C22 1.34(3) .
C22 H22 0.9500 .
N5 C23 1.3900 .
N5 C27 1.3900 .
C23 H23 0.9500 .
C23 C24 1.3900 .
C24 H24 0.9500 .
C24 C25 1.3900 .
C25 H25 0.9500 .
C25 C26 1.3900 .
C26 H26 0.9500 .
C26 C27 1.3900 .
C27 H27 0.9500 .
N6 C28 1.3900 .
N6 C32 1.3900 .
C28 H28 0.9500 .
C28 C29 1.3900 .
C29 H29 0.9500 .
C29 C30 1.3900 .
C30 H30 0.9500 .
C30 C31 1.3900 .
C31 H31 0.9500 .
C31 C32 1.3900 .
C32 H32 0.9500 .
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 C6 C5 -88.2(11) 6_454
Cr1 O1 C6 C5 30.7(12) .
Cr1 N1 C1 C2 -167.6(13) .
Cr1 N1 C5 C4 170.1(12) .
Cr1 N1 C5 C6 -12.8(14) .
Cr1 N2 C7 C8 -176.3(14) .
Cr1 N2 C11 C10 170.3(12) .
N1 C1 C2 C3 -2(2) .
N1 C5 C6 O1 -11.2(15) .
N2 C7 C8 C9 7(3) .
C1 N1 C5 C4 -3(2) .
C1 N1 C5 C6 174.6(12) .
C1 C2 C3 C4 0(3) .
C2 C3 C4 C5 1(3) .
C3 C4 C5 N1 0(2) .
C3 C4 C5 C6 -176.5(15) .
C4 C5 C6 O1 165.8(13) .
C5 N1 C1 C2 3(2) .
C7 N2 C11 C10 -5(2) .
C7 C8 C9 C10 -7(3) .
C8 C9 C10 C11 1(3) .
C9 C10 C11 N2 5(3) .
C11 N2 C7 C8 0(3) .
Cr2 O2 C17 C16 71(2) 6_554
Cr2 O2 C17 C16 -38.5(18) .
Cr2 N3 C12 C13 170.9(15) .
Cr2 N3 C16 C15 -166.9(18) .
Cr2 N3 C16 C17 19(2) .
Cr2 N4 C18 C19 171.3(17) .
Cr2 N4 C22 C21 -176.7(19) .
N3 C12 C13 C14 3(3) .
N3 C16 C17 O2 15(2) .
N4 C18 C19 C20 -1(4) .
C12 N3 C16 C15 12(3) .
C12 N3 C16 C17 -162.5(15) .
C12 C13 C14 C15 -1(3) .
C13 C14 C15 C16 4(3) .
C14 C15 C16 N3 -10(4) .
C14 C15 C16 C17 161(2) .
C15 C16 C17 O2 -158(2) .
C16 N3 C12 C13 -8(3) .
C18 N4 C22 C21 -5(4) .
C18 C19 C20 C21 7(4) .
C19 C20 C21 C22 -11(4) .
C20 C21 C22 N4 11(4) .
C22 N4 C18 C19 0(3) .
N5 C23 C24 C25 0.0 .
C23 N5 C27 C26 0.0 .
C23 C24 C25 C26 0.0 .
C24 C25 C26 C27 0.0 .
C25 C26 C27 N5 0.0 .
C27 N5 C23 C24 0.0 .
N6 C28 C29 C30 0.0 .
C28 N6 C32 C31 0.0 .
C28 C29 C30 C31 0.0 .
C29 C30 C31 C32 0.0 .
C30 C31 C32 N6 0.0 .
C32 N6 C28 C29 0.0 .
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
-9.0000 -2.0001 -9.0012 -0.0275 0.1759 1.0138
0.0000 -7.0000 11.9994 0.1781 -0.9601 -0.0904
7.0000 -0.9999 12.0007 0.1124 -0.5091 -0.8370
2.0000 8.0000 -10.9990 -0.1881 0.9989 -0.1266
-5.0000 6.9999 9.9996 0.9928 0.1953 -0.0534
5.0000 -6.9999 -9.9996 -0.9928 -0.1953 0.0534
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.41(3)
2 0.097(19)
3 0.089(19)
4 0.400(19)
