#------------------------------------------------------------------------------
#$Date: 2015-08-08 05:09:31 +0300 (Sat, 08 Aug 2015) $
#$Revision: 153170 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/56/7035621.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_7035621
loop_
_publ_author_name
'Ghirri, Alberto'
'van Tol, Johan'
'Vitorica-Yrezabal, Inigo'
'Timco, Grigore A.'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Effects of the Dzyaloshinskii-Moriya interaction in Cr3 triangular spin
 clusters detected by specific heat and multi-frequency electron spin
 resonance.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14027
_journal_page_last               14033
_journal_paper_doi               10.1039/c5dt01938a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C30 H60 Cr3 O16, 2(C5 H9 O2), 2(C2 H5 O)'
_chemical_formula_sum            'C44 H91 Cr3 O22'
_chemical_formula_weight         1128.17
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2015-04-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-04-15 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   12.2920(6)
_cell_length_b                   12.2920(6)
_cell_length_c                   22.7190(13)
_cell_measurement_reflns_used    2319
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      26.3430
_cell_measurement_theta_min      3.7670
_cell_volume                     2972.8(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 8.0714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_details
;
  1 omega  -57.00  -31.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1866   19.0000 -120.0000 26

  2 omega  -53.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       19.6554    0.0000 -180.0000 114
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0327788000
_diffrn_orient_matrix_UB_12      0.0291943000
_diffrn_orient_matrix_UB_13      0.0114912000
_diffrn_orient_matrix_UB_21      0.0195718000
_diffrn_orient_matrix_UB_22      0.0413314000
_diffrn_orient_matrix_UB_23      -0.0244520000
_diffrn_orient_matrix_UB_31      -0.0546092000
_diffrn_orient_matrix_UB_32      -0.0432986000
_diffrn_orient_matrix_UB_33      -0.0156540000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.915
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7877
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.168
_diffrn_reflns_theta_min         3.301
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear bluish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   bluish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       block
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1428
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0732
_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)+(0.1142P)²+2.8421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1089
_reflns_number_total             1428
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01938a1.cif
_cod_data_source_block           arepw512
_cod_depositor_comments          'Adding full bibliography for 7035621.cif.'
_cod_database_code               7035621
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         cR7nI1n3o32f8c200h200
_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 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C16-C15
 2.4 with sigma of 0.02
 C15-C17
 2.4 with sigma of 0.02
 C17-C16
 2.4 with sigma of 0.02
 C13-C14
 1.54 with sigma of 0.02
 C16-C14
 1.54 with sigma of 0.02
 C14-C17
 1.54 with sigma of 0.02
 C14-C15
 1.54 with sigma of 0.02
 C16-C13
 2.4 with sigma of 0.02
 C17-C14
 1.54 with sigma of 0.02
 C17-C13
 2.4 with sigma of 0.02
 C15-C14
 1.54 with sigma of 0.02
 C15-C13
 2.4 with sigma of 0.02
 C14-C17
 1.54 with sigma of 0.02
 C22-C23
 1.54 with sigma of 0.02
 O12-O11
 2.2 with sigma of 0.02
 O11-C13
 1.3 with sigma of 0.02
 C13-O12
 1.3 with sigma of 0.02
 O11-C15
 2.9 with sigma of 0.02
 C16-O11
 2.9 with sigma of 0.02
 O11-C14
 2.35 with sigma of 0.02
 O12-C14
 2.35 with sigma of 0.02
 C23-O21
 2.4 with sigma of 0.02
 O21-C22
 1.3 with sigma of 0.002
 C23-O21
 2.4 with sigma of 0.02
3. Restrained planarity
 C14, C13, O12, O11
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O21 \\sim O11 \\sim O12: within 1.7A with sigma of 0.002 and sigma for terminal
atoms of 0.004
5. Rigid body (RIGU) restrains
 C14, C16, C13, C15, C17, O12, O11
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O21, C22, C23
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C5, C4, C6, C3, C2, O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C4(0.5) H4A(0.5) H4B(0.5)
 H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) H41A(0.25) H41B(0.25) C14(0.16667)
 O12(0.16667) C13(0.16667) O21(0.16667) C22(0.16667) H22A(0.16667)
 H22B(0.16667) C23(0.16667) H23A(0.16667) H23B(0.16667) H23C(0.16667)
 O11(0.16667) C16(0.16667) H16A(0.16667) H16B(0.16667) H16C(0.16667)
 C15(0.16667) H15A(0.16667) H15B(0.16667) H15C(0.16667) C17(0.16667)
 H17A(0.16667) H17B(0.16667) H17C(0.16667)
7.a Rotating group:
 O41(H41A,H41B)
7.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
7.c Me refined with riding coordinates:
 C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C23(H23A,H23B,H23C),
 C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_date_sample_data_collection 2014-03-18
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
Cr5 Cr 0.91101(4) 1.08899(4) 0.2500 0.0391(4) Uani 1 4 d S T P . .
O1 O 0.7938(2) 0.9861(3) 0.31217(12) 0.0640(8) Uani 1 1 d . U . . .
O31 O 1.0000 1.0000 0.2500 0.0349(14) Uani 1 12 d S T P . .
C2 C 0.7629(4) 0.8815(2) 0.33248(19) 0.0453(10) Uani 1 2 d S TU P A .
C6 C 0.6502(9) 0.7044(9) 0.4091(4) 0.076(2) Uani 0.5 1 d . U . A -1
H6A H 0.7272 0.7041 0.4158 0.114 Uiso 0.5 1 calc R . . A -1
H6B H 0.6025 0.6442 0.3791 0.114 Uiso 0.5 1 calc R . . A -1
H6C H 0.6024 0.6826 0.4449 0.114 Uiso 0.5 1 calc R . . A -1
C4 C 0.7604(14) 0.9271(10) 0.4375(4) 0.110(4) Uani 0.5 1 d . U . A -1
H4A H 0.8331 0.9186 0.4433 0.165 Uiso 0.5 1 calc R . . A -1
H4B H 0.7120 0.9053 0.4731 0.165 Uiso 0.5 1 calc R . . A -1
H4C H 0.7864 1.0124 0.4271 0.165 Uiso 0.5 1 calc R . . A -1
C5 C 0.5666(12) 0.8492(15) 0.3771(7) 0.129(5) Uani 0.5 1 d . U . A -1
H5A H 0.5192 0.7930 0.3458 0.194 Uiso 0.5 1 calc R . . A -1
H5B H 0.5906 0.9337 0.3661 0.194 Uiso 0.5 1 calc R . . A -1
H5C H 0.5162 0.8265 0.4121 0.194 Uiso 0.5 1 calc R . . A -1
O41 O 0.8157(2) 1.1843(2) 0.2500 0.0676(15) Uani 1 4 d S T P . .
H41A H 0.7156 1.1357 0.2447 0.101 Uiso 0.25 1 d GR . . B -1
H41B H 0.8364 1.2598 0.2182 0.101 Uiso 0.25 1 d GR . . B -1
C3 C 0.6811(6) 0.8405(3) 0.3884(2) 0.0703(15) Uani 1 2 d S TU P . .
C14 C 0.679(2) 1.328(2) 0.4121(6) 0.122(5) Uani 0.1667 1 d D U . C -1
O12 O 0.752(3) 1.257(3) 0.3360(6) 0.081(4) Uani 0.1667 1 d D U . C -1
C13 C 0.659(2) 1.2616(18) 0.3568(7) 0.122(6) Uani 0.1667 1 d D U . C -1
O21 O 0.566(3) 1.192(2) 0.2961(13) 0.178(9) Uani 0.1667 1 d D U . D -2
C22 C 0.487(3) 1.076(3) 0.2826(16) 0.143(13) Uani 0.1667 1 d D U . D -2
H22A H 0.4140 1.0735 0.2648 0.171 Uiso 0.1667 1 calc R . . D -2
H22B H 0.4589 1.0287 0.3191 0.171 Uiso 0.1667 1 calc R . . D -2
C23 C 0.528(3) 1.006(3) 0.243(2) 0.109(10) Uani 0.1667 1 d D U . D -2
H23A H 0.4592 0.9223 0.2370 0.163 Uiso 0.1667 1 calc R . . D -2
H23B H 0.5975 1.0038 0.2598 0.163 Uiso 0.1667 1 calc R . . D -2
H23C H 0.5520 1.0485 0.2053 0.163 Uiso 0.1667 1 calc R . . D -2
O11 O 0.552(2) 1.213(3) 0.3325(10) 0.181(9) Uani 0.1667 1 d D U . C -1
C16 C 0.592(3) 1.243(2) 0.4580(8) 0.123(7) Uani 0.1667 1 d D U . C -1
H16A H 0.6068 1.2890 0.4942 0.184 Uiso 0.1667 1 calc R . . C -1
H16B H 0.6055 1.1738 0.4639 0.184 Uiso 0.1667 1 calc R . . C -1
H16C H 0.5066 1.2127 0.4456 0.184 Uiso 0.1667 1 calc R . . C -1
C15 C 0.668(3) 1.4425(19) 0.4047(11) 0.116(7) Uani 0.1667 1 d D U . C -1
H15A H 0.6815 1.4844 0.4419 0.174 Uiso 0.1667 1 calc R . . C -1
H15B H 0.5852 1.4188 0.3906 0.174 Uiso 0.1667 1 calc R . . C -1
H15C H 0.7292 1.4980 0.3769 0.174 Uiso 0.1667 1 calc R . . C -1
C17 C 0.812(2) 1.373(3) 0.4344(12) 0.127(8) Uani 0.1667 1 d D U . C -1
H17A H 0.8238 1.4168 0.4710 0.190 Uiso 0.1667 1 calc R . . C -1
H17B H 0.8713 1.4289 0.4060 0.190 Uiso 0.1667 1 calc R . . C -1
H17C H 0.8233 1.3024 0.4403 0.190 Uiso 0.1667 1 calc R . . C -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'
Cr Cr 0.3209 0.6236 '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_
_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
O1 Cr5 O1 87.20(18) . 21_775
O1 Cr5 O1 92.11(18) 21_775 10_775
O1 Cr5 O1 92.11(18) . 16_556
O1 Cr5 O1 87.20(18) 16_556 10_775
O1 Cr5 O1 171.10(16) . 10_775
O1 Cr5 O1 171.10(16) 21_775 16_556
O1 Cr5 O41 85.55(8) 10_775 .
O1 Cr5 O41 85.55(8) 21_775 .
O1 Cr5 O41 85.55(8) 16_556 .
O1 Cr5 O41 85.55(8) . .
O31 Cr5 O1 94.45(8) . .
O31 Cr5 O1 94.45(8) . 21_775
O31 Cr5 O1 94.45(8) . 16_556
O31 Cr5 O1 94.45(8) . 10_775
O31 Cr5 O41 180.00(3) . .
C2 O1 Cr5 133.3(2) . .
Cr5 O31 Cr5 120.0 14_676 .
Cr5 O31 Cr5 120.0 3_765 .
Cr5 O31 Cr5 120.0 3_765 14_676
O1 C2 O1 125.4(4) . 20_565
O1 C2 C3 117.3(2) . .
O1 C2 C3 117.3(2) 20_565 .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H4A C4 H4B 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
Cr5 O41 H41A 120.7 . .
Cr5 O41 H41B 122.0 . .
H41A O41 H41B 96.5 . .
C2 C3 C6 111.1(3) . .
C4 C3 C2 107.0(6) . .
C4 C3 C6 104.7(7) . .
C5 C3 C2 108.7(6) . .
C5 C3 C6 113.0(9) . .
C5 C3 C4 112.2(9) . .
C13 C14 C16 110.8(13) . .
C13 C14 C15 111.2(12) . .
C13 C14 C17 110.3(13) . .
C16 C14 C15 111.3(14) . .
C16 C14 C17 106.8(13) . .
C15 C14 C17 106.2(14) . .
O12 C13 C14 116.3(14) . .
O12 C13 O11 124.4(14) . .
O11 C13 C14 119.2(13) . .
O21 C22 H22A 107.4 . .
O21 C22 H22B 107.4 . .
O21 C22 C23 119.6(17) . .
H22A C22 H22B 107.0 . .
C23 C22 H22A 107.4 . .
C23 C22 H22B 107.4 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16B 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr5 O1 1.962(2) .
Cr5 O1 1.962(2) 21_775
Cr5 O1 1.962(2) 10_775
Cr5 O1 1.962(2) 16_556
Cr5 O31 1.8946(9) .
Cr5 O41 2.029(5) .
O1 C2 1.234(3) .
O31 Cr5 1.8946(10) 3_765
O31 Cr5 1.8946(10) 14_676
C2 O1 1.234(3) 20_565
C2 C3 1.541(6) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C6 C3 1.591(9) .
C4 H4A 0.9600 .
C4 H4B 0.9600 .
C4 H4C 0.9600 .
C4 C3 1.512(13) .
C5 H5A 0.9600 .
C5 H5B 0.9600 .
C5 H5C 0.9600 .
C5 C3 1.485(12) .
O41 H41A 1.0721 .
O41 H41B 1.1016 .
C14 C13 1.448(14) .
C14 C16 1.484(16) .
C14 C15 1.493(13) .
C14 C17 1.522(11) .
O12 C13 1.261(16) .
C13 O11 1.267(16) .
O21 C22 1.300(2) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C22 C23 1.491(19) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
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
_geom_torsion_site_symmetry_4
Cr5 O1 C2 O1 -7.9(8) . 20_565
Cr5 O1 C2 C3 170.9(4) . .
O1 Cr5 O31 Cr5 -46.23(9) 21_775 14_676
O1 Cr5 O31 Cr5 -133.77(9) 10_775 3_765
O1 Cr5 O31 Cr5 -46.23(9) 16_556 3_765
O1 Cr5 O31 Cr5 46.23(9) . 3_765
O1 Cr5 O31 Cr5 -133.77(9) . 14_676
O1 Cr5 O31 Cr5 133.77(9) 21_775 3_765
O1 Cr5 O31 Cr5 133.77(9) 16_556 14_676
O1 Cr5 O31 Cr5 46.23(9) 10_775 14_676
O1 C2 C3 C6 -0.7(8) 20_565 .
O1 C2 C3 C6 -179.7(6) . .
O1 C2 C3 C4 -66.0(7) . .
O1 C2 C3 C4 113.0(6) 20_565 .
O1 C2 C3 C5 55.4(9) . .
O1 C2 C3 C5 -125.7(8) 20_565 .
C16 C14 C13 O12 -121(2) . .
C16 C14 C13 O11 60(2) . .
C15 C14 C13 O12 115(2) . .
C15 C14 C13 O11 -65(2) . .
C17 C14 C13 O12 -3(2) . .
C17 C14 C13 O11 177.6(19) . .
