#------------------------------------------------------------------------------
#$Date: 2016-03-21 09:18:06 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178621 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/32/4073215.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_4073215
loop_
_publ_author_name
'Harvey, Benjamin G.'
'Arif, Atta M.'
'Glöckner, Andreas'
'Ernst, Richard D.'
_publ_section_title
;
 SF6as a Selective and Reactive Fluorinating Agent for Low-Valent
 Transition Metal Complexes#
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2872
_journal_paper_doi               10.1021/om070175i
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C20 H30 Cr, C20 H30 Cr2 F5'
_chemical_formula_sum            'C40 H60 Cr3 F5'
_chemical_formula_weight         791.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8139(2)
_cell_length_b                   17.8524(4)
_cell_length_c                   8.6190(2)
_cell_measurement_reflns_used    23676
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     1971.67(7)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi and Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4514
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    0.862
_exptl_absorpt_correction_T_max  0.8134
_exptl_absorpt_correction_T_min  0.7821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         4514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0394P)²+0.9018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                4107
_reflns_number_total             4514
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070175i-file002.cif
_cod_data_source_block           rde137
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21212
_cod_database_code               4073215
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cr1 Cr 0.40480(3) 0.08513(2) 0.74083(4) 0.02265(10) Uani 1 1 d .
Cr2 Cr 0.5000 0.5000 0.70912(6) 0.01966(12) Uani 1 2 d S
F1 F 0.5000 0.0000 0.7704(3) 0.0379(5) Uani 1 2 d S
F2 F 0.30407(15) 0.05268(10) 0.8826(2) 0.0488(5) Uani 1 1 d .
F3 F 0.33914(14) 0.04442(10) 0.5673(2) 0.0437(4) Uani 1 1 d .
C1 C 0.54095(19) 0.15971(14) 0.7970(3) 0.0246(5) Uani 1 1 d .
C2 C 0.4523(2) 0.18475(15) 0.8807(3) 0.0282(6) Uani 1 1 d .
C3 C 0.37465(18) 0.20704(12) 0.7711(3) 0.0231(5) Uani 1 1 d .
C4 C 0.4163(2) 0.19618(13) 0.6193(3) 0.0216(5) Uani 1 1 d .
C5 C 0.51790(18) 0.16516(13) 0.6349(3) 0.0225(5) Uani 1 1 d .
C6 C 0.6418(2) 0.13087(17) 0.8628(4) 0.0390(7) Uani 1 1 d .
H6A H 0.6974 0.1674 0.8437 0.058 Uiso 1 1 calc R
H6B H 0.6598 0.0833 0.8129 0.058 Uiso 1 1 calc R
H6C H 0.6341 0.1231 0.9748 0.058 Uiso 1 1 calc R
C7 C 0.4406(3) 0.18562(19) 1.0541(3) 0.0442(8) Uani 1 1 d .
H7A H 0.4902 0.1503 1.1004 0.066 Uiso 1 1 calc R
H7B H 0.3693 0.1710 1.0819 0.066 Uiso 1 1 calc R
H7C H 0.4547 0.2362 1.0932 0.066 Uiso 1 1 calc R
C8 C 0.2680(2) 0.23668(15) 0.8103(3) 0.0320(6) Uani 1 1 d .
H8A H 0.2459 0.2168 0.9111 0.048 Uiso 1 1 calc R
H8B H 0.2182 0.2211 0.7303 0.048 Uiso 1 1 calc R
H8C H 0.2703 0.2915 0.8152 0.048 Uiso 1 1 calc R
C9 C 0.3623(2) 0.21121(16) 0.4690(3) 0.0297(6) Uani 1 1 d .
H9A H 0.4068 0.2428 0.4036 0.045 Uiso 1 1 calc R
H9B H 0.2961 0.2370 0.4889 0.045 Uiso 1 1 calc R
H9C H 0.3486 0.1637 0.4158 0.045 Uiso 1 1 calc R
C10 C 0.5878(2) 0.14019(16) 0.5047(3) 0.0326(6) Uani 1 1 d .
H10A H 0.5506 0.1449 0.4059 0.049 Uiso 1 1 calc R
H10B H 0.6080 0.0878 0.5209 0.049 Uiso 1 1 calc R
H10C H 0.6505 0.1716 0.5025 0.049 Uiso 1 1 calc R
C11 C 0.52207(18) 0.38180(13) 0.7725(3) 0.0290(6) Uani 1 1 d .
C12 C 0.43092(19) 0.40934(15) 0.8477(3) 0.0271(5) Uani 1 1 d .
C13 C 0.35762(17) 0.43172(12) 0.7304(3) 0.0217(5) Uani 1 1 d .
C14 C 0.40543(18) 0.41737(14) 0.5829(3) 0.0219(5) Uani 1 1 d .
C15 C 0.5066(2) 0.38675(13) 0.6099(3) 0.0259(5) Uani 1 1 d .
C16 C 0.6185(2) 0.35265(16) 0.8524(4) 0.0432(8) Uani 1 1 d .
H16A H 0.6066 0.3009 0.8862 0.065 Uiso 1 1 calc R
H16B H 0.6341 0.3840 0.9428 0.065 Uiso 1 1 calc R
H16C H 0.6775 0.3540 0.7801 0.065 Uiso 1 1 calc R
C17 C 0.4127(2) 0.41457(19) 1.0202(3) 0.0388(7) Uani 1 1 d .
H17A H 0.3827 0.3674 1.0578 0.058 Uiso 1 1 calc R
H17B H 0.3643 0.4557 1.0420 0.058 Uiso 1 1 calc R
H17C H 0.4792 0.4239 1.0730 0.058 Uiso 1 1 calc R
C18 C 0.25109(17) 0.46357(15) 0.7582(3) 0.0285(5) Uani 1 1 d .
H18A H 0.2008 0.4226 0.7706 0.043 Uiso 1 1 calc R
H18B H 0.2307 0.4947 0.6695 0.043 Uiso 1 1 calc R
H18C H 0.2520 0.4942 0.8525 0.043 Uiso 1 1 calc R
C19 C 0.3592(2) 0.43297(16) 0.4263(3) 0.0298(6) Uani 1 1 d .
H19A H 0.4124 0.4555 0.3592 0.045 Uiso 1 1 calc R
H19B H 0.3003 0.4676 0.4374 0.045 Uiso 1 1 calc R
H19C H 0.3348 0.3860 0.3800 0.045 Uiso 1 1 calc R
C20 C 0.5829(2) 0.36337(17) 0.4865(4) 0.0383(7) Uani 1 1 d .
H20A H 0.6498 0.3886 0.5038 0.057 Uiso 1 1 calc R
H20B H 0.5555 0.3772 0.3843 0.057 Uiso 1 1 calc R
H20C H 0.5931 0.3090 0.4910 0.057 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 0.0033 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'
F F 0.0171 0.0103 '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'
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
F3 Cr1 F2 95.29(9) . .
F3 Cr1 F1 94.74(8) . .
F2 Cr1 F1 95.98(8) . .
F3 Cr1 C3 113.40(9) . .
F2 Cr1 C3 96.11(8) . .
F1 Cr1 C3 148.06(7) . .
F3 Cr1 C5 102.39(9) . .
F2 Cr1 C5 156.15(9) . .
F1 Cr1 C5 98.34(7) . .
C3 Cr1 C5 62.25(9) . .
F3 Cr1 C2 150.11(9) . .
F2 Cr1 C2 94.71(10) . .
F1 Cr1 C2 112.12(9) . .
C3 Cr1 C2 37.38(10) . .
C5 Cr1 C2 62.20(9) . .
F3 Cr1 C4 89.97(8) . .
F2 Cr1 C4 128.58(8) . .
F1 Cr1 C4 134.58(8) . .
C3 Cr1 C4 37.20(9) . .
C5 Cr1 C4 37.00(9) . .
C2 Cr1 C4 62.05(9) . .
F3 Cr1 C1 138.97(9) . .
F2 Cr1 C1 125.35(10) . .
F1 Cr1 C1 87.04(7) . .
C3 Cr1 C1 61.98(9) . .
C5 Cr1 C1 37.28(9) . .
C2 Cr1 C1 36.88(10) . .
C4 Cr1 C1 61.76(9) . .
C15 Cr2 C15 134.17(13) 2_665 .
C15 Cr2 C14 37.88(9) 2_665 2_665
C15 Cr2 C14 113.81(9) . 2_665
C15 Cr2 C14 113.81(9) 2_665 .
C15 Cr2 C14 37.88(9) . .
C14 Cr2 C14 120.64(12) 2_665 .
C15 Cr2 C12 63.22(10) 2_665 2_665
C15 Cr2 C12 150.90(10) . 2_665
C14 Cr2 C12 63.42(9) 2_665 2_665
C14 Cr2 C12 170.28(9) . 2_665
C15 Cr2 C12 150.91(10) 2_665 .
C15 Cr2 C12 63.22(10) . .
C14 Cr2 C12 170.28(9) 2_665 .
C14 Cr2 C12 63.42(9) . .
C12 Cr2 C12 114.16(14) 2_665 .
C15 Cr2 C11 37.66(10) 2_665 2_665
C15 Cr2 C11 170.14(10) . 2_665
C14 Cr2 C11 63.23(9) 2_665 2_665
C14 Cr2 C11 134.16(9) . 2_665
C12 Cr2 C11 37.79(10) 2_665 2_665
C12 Cr2 C11 121.34(11) . 2_665
C15 Cr2 C11 170.14(11) 2_665 .
C15 Cr2 C11 37.66(10) . .
C14 Cr2 C11 134.15(9) 2_665 .
C14 Cr2 C11 63.23(9) . .
C12 Cr2 C11 121.34(11) 2_665 .
C12 Cr2 C11 37.79(10) . .
C11 Cr2 C11 151.22(16) 2_665 .
C15 Cr2 C13 120.66(9) 2_665 .
C15 Cr2 C13 63.58(9) . .
C14 Cr2 C13 150.45(9) 2_665 .
C14 Cr2 C13 38.07(9) . .
C12 Cr2 C13 134.11(9) 2_665 .
C12 Cr2 C13 38.12(9) . .
C11 Cr2 C13 113.84(9) 2_665 .
C11 Cr2 C13 63.54(9) . .
C15 Cr2 C13 63.58(9) 2_665 2_665
C15 Cr2 C13 120.66(9) . 2_665
C14 Cr2 C13 38.07(9) 2_665 2_665
C14 Cr2 C13 150.45(9) . 2_665
C12 Cr2 C13 38.11(9) 2_665 2_665
C12 Cr2 C13 134.11(9) . 2_665
C11 Cr2 C13 63.54(9) 2_665 2_665
C11 Cr2 C13 113.83(9) . 2_665
C13 Cr2 C13 170.43(13) . 2_665
Cr1 F1 Cr1 165.10(15) . 2_655
C2 C1 C5 108.1(2) . .
C2 C1 C6 127.2(2) . .
C5 C1 C6 124.7(2) . .
C2 C1 Cr1 71.02(14) . .
C5 C1 Cr1 70.71(14) . .
C6 C1 Cr1 123.10(18) . .
C1 C2 C3 108.0(2) . .
C1 C2 C7 126.1(3) . .
C3 C2 C7 125.8(3) . .
C1 C2 Cr1 72.10(14) . .
C3 C2 Cr1 71.02(14) . .
C7 C2 Cr1 121.2(2) . .
C4 C3 C2 107.9(2) . .
C4 C3 C8 126.4(2) . .
C2 C3 C8 125.6(2) . .
C4 C3 Cr1 72.22(13) . .
C2 C3 Cr1 71.60(14) . .
C8 C3 Cr1 121.87(16) . .
C5 C4 C3 108.0(2) . .
C5 C4 C9 125.2(2) . .
C3 C4 C9 126.7(2) . .
C5 C4 Cr1 70.86(13) . .
C3 C4 Cr1 70.58(13) . .
C9 C4 Cr1 122.19(17) . .
C4 C5 C1 108.0(2) . .
C4 C5 C10 126.2(2) . .
C1 C5 C10 125.8(2) . .
C4 C5 Cr1 72.14(13) . .
C1 C5 Cr1 72.00(14) . .
C10 C5 Cr1 120.18(17) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C15 C11 C12 108.3(2) . .
C15 C11 C16 126.0(3) . .
C12 C11 C16 125.7(3) . .
C15 C11 Cr2 71.13(14) . .
C12 C11 Cr2 71.09(14) . .
C16 C11 Cr2 123.40(17) . .
C11 C12 C13 108.2(2) . .
C11 C12 C17 126.7(2) . .
C13 C12 C17 125.1(2) . .
C11 C12 Cr2 71.12(14) . .
C13 C12 Cr2 71.10(13) . .
C17 C12 Cr2 123.6(2) . .
C14 C13 C12 107.1(2) . .
C14 C13 C18 126.8(2) . .
C12 C13 C18 126.1(2) . .
C14 C13 Cr2 70.80(13) . .
C12 C13 Cr2 70.79(13) . .
C18 C13 Cr2 123.94(16) . .
C15 C14 C13 108.2(2) . .
C15 C14 C19 125.2(2) . .
C13 C14 C19 126.6(2) . .
C15 C14 Cr2 71.04(13) . .
C13 C14 Cr2 71.14(13) . .
C19 C14 Cr2 122.59(18) . .
C11 C15 C14 108.2(2) . .
C11 C15 C20 126.2(2) . .
C14 C15 C20 125.6(2) . .
C11 C15 Cr2 71.22(14) . .
C14 C15 Cr2 71.08(14) . .
C20 C15 Cr2 123.79(19) . .
C11 C16 H16A 109.5 . .
C11 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C11 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C12 C17 H17A 109.5 . .
C12 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C12 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C13 C18 H18A 109.5 . .
C13 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C13 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C14 C19 H19A 109.5 . .
C14 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C14 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C15 C20 H20A 109.5 . .
C15 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C15 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 F3 1.8638(17) .
Cr1 F2 1.8696(17) .
Cr1 F1 1.9655(5) .
Cr1 C3 2.226(2) .
Cr1 C5 2.230(2) .
Cr1 C2 2.233(3) .
Cr1 C4 2.247(2) .
Cr1 C1 2.247(2) .
Cr2 C15 2.197(2) 2_665
Cr2 C15 2.197(2) .
Cr2 C14 2.197(2) 2_665
Cr2 C14 2.197(2) .
Cr2 C12 2.198(3) 2_665
Cr2 C12 2.198(3) .
Cr2 C11 2.198(2) 2_665
Cr2 C11 2.198(2) .
Cr2 C13 2.202(2) .
Cr2 C13 2.202(2) 2_665
F1 Cr1 1.9655(5) 2_655
C1 C2 1.417(4) .
C1 C5 1.431(4) .
C1 C6 1.502(4) .
C2 C3 1.429(4) .
C2 C7 1.502(4) .
C3 C4 1.427(3) .
C3 C8 1.504(3) .
C4 C5 1.421(3) .
C4 C9 1.493(3) .
C5 C10 1.504(3) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C15 1.418(4) .
C11 C12 1.423(4) .
C11 C16 1.507(3) .
C12 C13 1.437(3) .
C12 C17 1.508(4) .
C13 C14 1.435(3) .
C13 C18 1.498(3) .
C14 C15 1.426(4) .
C14 C19 1.500(3) .
C15 C20 1.503(4) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
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
F3 Cr1 F1 Cr1 36.74(6) . 2_655
F2 Cr1 F1 Cr1 132.57(7) . 2_655
C3 Cr1 F1 Cr1 -115.68(17) . 2_655
C5 Cr1 F1 Cr1 -66.55(7) . 2_655
C2 Cr1 F1 Cr1 -129.85(8) . 2_655
C4 Cr1 F1 Cr1 -57.90(11) . 2_655
C1 Cr1 F1 Cr1 -102.18(7) . 2_655
F3 Cr1 C1 C2 131.99(16) . .
F2 Cr1 C1 C2 -38.96(18) . .
F1 Cr1 C1 C2 -134.19(17) . .
C3 Cr1 C1 C2 37.76(15) . .
C5 Cr1 C1 C2 117.9(2) . .
C4 Cr1 C1 C2 80.17(16) . .
F3 Cr1 C1 C5 14.1(2) . .
F2 Cr1 C1 C5 -156.85(14) . .
F1 Cr1 C1 C5 107.92(16) . .
C3 Cr1 C1 C5 -80.12(16) . .
C2 Cr1 C1 C5 -117.9(2) . .
C4 Cr1 C1 C5 -37.71(14) . .
F3 Cr1 C1 C6 -105.3(2) . .
F2 Cr1 C1 C6 83.7(2) . .
F1 Cr1 C1 C6 -11.5(2) . .
C3 Cr1 C1 C6 160.4(3) . .
C5 Cr1 C1 C6 -119.4(3) . .
C2 Cr1 C1 C6 122.7(3) . .
C4 Cr1 C1 C6 -157.2(3) . .
C5 C1 C2 C3 -1.0(3) . .
C6 C1 C2 C3 -180.0(2) . .
Cr1 C1 C2 C3 -62.32(17) . .
C5 C1 C2 C7 177.3(3) . .
C6 C1 C2 C7 -1.6(5) . .
Cr1 C1 C2 C7 116.0(3) . .
C5 C1 C2 Cr1 61.34(19) . .
C6 C1 C2 Cr1 -117.6(3) . .
F3 Cr1 C2 C1 -101.8(2) . .
F2 Cr1 C2 C1 149.03(15) . .
F1 Cr1 C2 C1 50.62(17) . .
C3 Cr1 C2 C1 -117.1(2) . .
C5 Cr1 C2 C1 -37.25(15) . .
C4 Cr1 C2 C1 -79.33(16) . .
F3 Cr1 C2 C3 15.3(3) . .
F2 Cr1 C2 C3 -93.91(15) . .
F1 Cr1 C2 C3 167.68(13) . .
C5 Cr1 C2 C3 79.82(15) . .
C4 Cr1 C2 C3 37.74(14) . .
C1 Cr1 C2 C3 117.1(2) . .
F3 Cr1 C2 C7 136.3(2) . .
F2 Cr1 C2 C7 27.1(3) . .
F1 Cr1 C2 C7 -71.3(3) . .
C3 Cr1 C2 C7 121.0(3) . .
C5 Cr1 C2 C7 -159.2(3) . .
C4 Cr1 C2 C7 158.8(3) . .
C1 Cr1 C2 C7 -121.9(3) . .
C1 C2 C3 C4 -0.5(3) . .
C7 C2 C3 C4 -178.8(3) . .
Cr1 C2 C3 C4 -63.52(16) . .
C1 C2 C3 C8 179.5(2) . .
C7 C2 C3 C8 1.2(4) . .
Cr1 C2 C3 C8 116.5(2) . .
C1 C2 C3 Cr1 63.02(18) . .
C7 C2 C3 Cr1 -115.3(3) . .
F3 Cr1 C3 C4 -55.18(15) . .
F2 Cr1 C3 C4 -153.65(14) . .
F1 Cr1 C3 C4 94.6(2) . .
C5 Cr1 C3 C4 36.92(14) . .
C2 Cr1 C3 C4 116.6(2) . .
C1 Cr1 C3 C4 79.32(15) . .
F3 Cr1 C3 C2 -171.76(15) . .
F2 Cr1 C3 C2 89.77(16) . .
F1 Cr1 C3 C2 -21.9(2) . .
C5 Cr1 C3 C2 -79.66(16) . .
C4 Cr1 C3 C2 -116.6(2) . .
C1 Cr1 C3 C2 -37.26(15) . .
F3 Cr1 C3 C8 67.2(2) . .
F2 Cr1 C3 C8 -31.3(2) . .
F1 Cr1 C3 C8 -143.0(2) . .
C5 Cr1 C3 C8 159.3(2) . .
C2 Cr1 C3 C8 -121.1(3) . .
C4 Cr1 C3 C8 122.3(3) . .
C1 Cr1 C3 C8 -158.3(2) . .
C2 C3 C4 C5 1.8(3) . .
C8 C3 C4 C5 -178.2(2) . .
Cr1 C3 C4 C5 -61.32(17) . .
C2 C3 C4 C9 179.3(2) . .
C8 C3 C4 C9 -0.7(4) . .
Cr1 C3 C4 C9 116.2(3) . .
C2 C3 C4 Cr1 63.12(17) . .
C8 C3 C4 Cr1 -116.9(2) . .
F3 Cr1 C4 C5 -110.94(15) . .
F2 Cr1 C4 C5 152.32(15) . .
F1 Cr1 C4 C5 -14.3(2) . .
C3 Cr1 C4 C5 118.0(2) . .
C2 Cr1 C4 C5 80.03(16) . .
C1 Cr1 C4 C5 38.00(15) . .
F3 Cr1 C4 C3 131.11(14) . .
F2 Cr1 C4 C3 34.37(18) . .
F1 Cr1 C4 C3 -132.25(15) . .
C5 Cr1 C4 C3 -118.0(2) . .
C2 Cr1 C4 C3 -37.92(14) . .
C1 Cr1 C4 C3 -79.95(15) . .
F3 Cr1 C4 C9 9.3(2) . .
F2 Cr1 C4 C9 -87.5(2) . .
F1 Cr1 C4 C9 105.9(2) . .
C3 Cr1 C4 C9 -121.8(3) . .
C5 Cr1 C4 C9 120.2(3) . .
C2 Cr1 C4 C9 -159.8(2) . .
C1 Cr1 C4 C9 158.2(2) . .
C3 C4 C5 C1 -2.4(3) . .
C9 C4 C5 C1 -180.0(2) . .
Cr1 C4 C5 C1 -63.54(18) . .
C3 C4 C5 C10 175.9(2) . .
C9 C4 C5 C10 -1.7(4) . .
Cr1 C4 C5 C10 114.8(2) . .
C3 C4 C5 Cr1 61.14(17) . .
C9 C4 C5 Cr1 -116.4(2) . .
C2 C1 C5 C4 2.1(3) . .
C6 C1 C5 C4 -178.9(2) . .
Cr1 C1 C5 C4 63.62(17) . .
C2 C1 C5 C10 -176.2(2) . .
C6 C1 C5 C10 2.8(4) . .
Cr1 C1 C5 C10 -114.7(3) . .
C2 C1 C5 Cr1 -61.54(19) . .
C6 C1 C5 Cr1 117.5(3) . .
F3 Cr1 C5 C4 72.99(15) . .
F2 Cr1 C5 C4 -63.9(3) . .
F1 Cr1 C5 C4 169.75(15) . .
C3 Cr1 C5 C4 -37.12(14) . .
C2 Cr1 C5 C4 -79.58(15) . .
C1 Cr1 C5 C4 -116.4(2) . .
F3 Cr1 C5 C1 -170.58(14) . .
F2 Cr1 C5 C1 52.5(3) . .
F1 Cr1 C5 C1 -73.81(16) . .
C3 Cr1 C5 C1 79.32(16) . .
C2 Cr1 C5 C1 36.85(15) . .
C4 Cr1 C5 C1 116.4(2) . .
F3 Cr1 C5 C10 -49.0(2) . .
F2 Cr1 C5 C10 174.0(2) . .
F1 Cr1 C5 C10 47.7(2) . .
C3 Cr1 C5 C10 -159.1(2) . .
C2 Cr1 C5 C10 158.4(2) . .
C4 Cr1 C5 C10 -122.0(3) . .
C1 Cr1 C5 C10 121.5(3) . .
C15 Cr2 C11 C15 -37.3(7) 2_665 .
C14 Cr2 C11 C15 -70.3(2) 2_665 .
C14 Cr2 C11 C15 37.51(15) . .
C12 Cr2 C11 C15 -152.31(15) 2_665 .
C12 Cr2 C11 C15 117.9(2) . .
C11 Cr2 C11 C15 172.10(16) 2_665 .
C13 Cr2 C11 C15 80.29(17) . .
C13 Cr2 C11 C15 -109.88(16) 2_665 .
C15 Cr2 C11 C12 -155.2(6) 2_665 .
C15 Cr2 C11 C12 -117.9(2) . .
C14 Cr2 C11 C12 171.82(14) 2_665 .
C14 Cr2 C11 C12 -80.38(15) . .
C12 Cr2 C11 C12 89.8(2) 2_665 .
C11 Cr2 C11 C12 54.22(14) 2_665 .
C13 Cr2 C11 C12 -37.59(14) . .
C13 Cr2 C11 C12 132.24(15) 2_665 .
C15 Cr2 C11 C16 83.9(7) 2_665 .
C15 Cr2 C11 C16 121.2(3) . .
C14 Cr2 C11 C16 50.9(3) 2_665 .
C14 Cr2 C11 C16 158.7(3) . .
C12 Cr2 C11 C16 -31.1(3) 2_665 .
C12 Cr2 C11 C16 -120.9(3) . .
C11 Cr2 C11 C16 -66.7(3) 2_665 .
C13 Cr2 C11 C16 -158.5(3) . .
C13 Cr2 C11 C16 11.3(3) 2_665 .
C15 C11 C12 C13 0.0(3) . .
C16 C11 C12 C13 179.8(2) . .
Cr2 C11 C12 C13 61.78(17) . .
C15 C11 C12 C17 180.0(3) . .
C16 C11 C12 C17 -0.2(4) . .
Cr2 C11 C12 C17 -118.3(3) . .
C15 C11 C12 Cr2 -61.75(17) . .
C16 C11 C12 Cr2 118.1(2) . .
C15 Cr2 C12 C11 171.5(2) 2_665 .
C15 Cr2 C12 C11 37.22(15) . .
C14 Cr2 C12 C11 -37.2(6) 2_665 .
C14 Cr2 C12 C11 79.82(16) . .
C12 Cr2 C12 C11 -110.60(16) 2_665 .
C11 Cr2 C12 C11 -152.78(16) 2_665 .
C13 Cr2 C12 C11 117.8(2) . .
C13 Cr2 C12 C11 -70.61(19) 2_665 .
C15 Cr2 C12 C13 53.7(3) 2_665 .
C15 Cr2 C12 C13 -80.55(16) . .
C14 Cr2 C12 C13 -155.0(5) 2_665 .
C14 Cr2 C12 C13 -37.95(14) . .
C12 Cr2 C12 C13 131.63(16) 2_665 .
C11 Cr2 C12 C13 89.45(16) 2_665 .
C11 Cr2 C12 C13 -117.8(2) . .
C13 Cr2 C12 C13 171.62(12) 2_665 .
C15 Cr2 C12 C17 -66.4(3) 2_665 .
C15 Cr2 C12 C17 159.3(3) . .
C14 Cr2 C12 C17 84.9(6) 2_665 .
C14 Cr2 C12 C17 -158.1(3) . .
C12 Cr2 C12 C17 11.47(19) 2_665 .
C11 Cr2 C12 C17 -30.7(3) 2_665 .
C11 Cr2 C12 C17 122.1(3) . .
C13 Cr2 C12 C17 -120.2(3) . .
C13 Cr2 C12 C17 51.5(3) 2_665 .
C11 C12 C13 C14 0.0(3) . .
C17 C12 C13 C14 -179.9(3) . .
Cr2 C12 C13 C14 61.83(15) . .
C11 C12 C13 C18 179.7(2) . .
C17 C12 C13 C18 -0.3(4) . .
Cr2 C12 C13 C18 -118.5(2) . .
C11 C12 C13 Cr2 -61.80(17) . .
C17 C12 C13 Cr2 118.3(3) . .
C15 Cr2 C13 C14 90.24(15) 2_665 .
C15 Cr2 C13 C14 -37.34(14) . .
C14 Cr2 C13 C14 54.8(3) 2_665 .
C12 Cr2 C13 C14 171.34(15) 2_665 .
C12 Cr2 C13 C14 -116.9(2) . .
C11 Cr2 C13 C14 132.15(15) 2_665 .
C11 Cr2 C13 C14 -79.60(15) . .
C13 Cr2 C13 C14 -155.89(13) 2_665 .
C15 Cr2 C13 C12 -152.89(15) 2_665 .
C15 Cr2 C13 C12 79.53(16) . .
C14 Cr2 C13 C12 171.68(18) 2_665 .
C14 Cr2 C13 C12 116.9(2) . .
C12 Cr2 C13 C12 -71.8(2) 2_665 .
C11 Cr2 C13 C12 -110.98(17) 2_665 .
C11 Cr2 C13 C12 37.27(15) . .
C13 Cr2 C13 C12 -39.02(14) 2_665 .
C15 Cr2 C13 C18 -31.7(3) 2_665 .
C15 Cr2 C13 C18 -159.3(2) . .
C14 Cr2 C13 C18 -67.2(3) 2_665 .
C14 Cr2 C13 C18 -122.0(3) . .
C12 Cr2 C13 C18 49.4(3) 2_665 .
C12 Cr2 C13 C18 121.2(3) . .
C11 Cr2 C13 C18 10.2(2) 2_665 .
C11 Cr2 C13 C18 158.4(3) . .
C13 Cr2 C13 C18 82.2(2) 2_665 .
C12 C13 C14 C15 -0.1(3) . .
C18 C13 C14 C15 -179.7(2) . .
Cr2 C13 C14 C15 61.73(17) . .
C12 C13 C14 C19 -178.9(3) . .
C18 C13 C14 C19 1.5(4) . .
Cr2 C13 C14 C19 -117.1(3) . .
C12 C13 C14 Cr2 -61.83(15) . .
C18 C13 C14 Cr2 118.5(2) . .
C15 Cr2 C14 C15 132.31(16) 2_665 .
C14 Cr2 C14 C15 90.15(14) 2_665 .
C12 Cr2 C14 C15 -157.6(6) 2_665 .
C12 Cr2 C14 C15 -79.78(16) . .
C11 Cr2 C14 C15 171.26(16) 2_665 .
C11 Cr2 C14 C15 -37.29(15) . .
C13 Cr2 C14 C15 -117.8(2) . .
C13 Cr2 C14 C15 54.3(2) 2_665 .
C15 Cr2 C14 C13 -109.91(14) 2_665 .
C15 Cr2 C14 C13 117.8(2) . .
C14 Cr2 C14 C13 -152.06(15) 2_665 .
C12 Cr2 C14 C13 -39.8(6) 2_665 .
C12 Cr2 C14 C13 38.00(13) . .
C11 Cr2 C14 C13 -70.96(18) 2_665 .
C11 Cr2 C14 C13 80.49(15) . .
C13 Cr2 C14 C13 172.08(12) 2_665 .
C15 Cr2 C14 C19 12.0(2) 2_665 .
C15 Cr2 C14 C19 -120.3(3) . .
C14 Cr2 C14 C19 -30.13(17) 2_665 .
C12 Cr2 C14 C19 82.1(6) 2_665 .
C12 Cr2 C14 C19 159.9(2) . .
C11 Cr2 C14 C19 51.0(2) 2_665 .
C11 Cr2 C14 C19 -157.6(2) . .
C13 Cr2 C14 C19 121.9(3) . .
C13 Cr2 C14 C19 -66.0(3) 2_665 .
C12 C11 C15 C14 -0.1(3) . .
C16 C11 C15 C14 -179.9(2) . .
Cr2 C11 C15 C14 -61.82(17) . .
C12 C11 C15 C20 -179.7(2) . .
C16 C11 C15 C20 0.5(4) . .
Cr2 C11 C15 C20 118.6(3) . .
C12 C11 C15 Cr2 61.73(17) . .
C16 C11 C15 Cr2 -118.1(2) . .
C13 C14 C15 C11 0.1(3) . .
C19 C14 C15 C11 178.9(2) . .
Cr2 C14 C15 C11 61.91(17) . .
C13 C14 C15 C20 179.7(2) . .
C19 C14 C15 C20 -1.5(4) . .
Cr2 C14 C15 C20 -118.5(3) . .
C13 C14 C15 Cr2 -61.79(16) . .
C19 C14 C15 Cr2 117.0(3) . .
C15 Cr2 C15 C11 171.69(17) 2_665 .
C14 Cr2 C15 C11 132.42(15) 2_665 .
C14 Cr2 C15 C11 -117.7(2) . .
C12 Cr2 C15 C11 54.7(3) 2_665 .
C12 Cr2 C15 C11 -37.35(15) . .
C11 Cr2 C15 C11 -157.3(5) 2_665 .
C13 Cr2 C15 C11 -80.18(16) . .
C13 Cr2 C15 C11 90.04(17) 2_665 .
C15 Cr2 C15 C14 -70.61(13) 2_665 .
C14 Cr2 C15 C14 -109.88(17) 2_665 .
C12 Cr2 C15 C14 172.41(18) 2_665 .
C12 Cr2 C15 C14 80.36(15) . .
C11 Cr2 C15 C14 -39.6(7) 2_665 .
C11 Cr2 C15 C14 117.7(2) . .
C13 Cr2 C15 C14 37.53(14) . .
C13 Cr2 C15 C14 -152.25(14) 2_665 .
C15 Cr2 C15 C20 50.1(2) 2_665 .
C14 Cr2 C15 C20 10.8(2) 2_665 .
C14 Cr2 C15 C20 120.7(3) . .
C12 Cr2 C15 C20 -66.9(3) 2_665 .
C12 Cr2 C15 C20 -158.9(3) . .
C11 Cr2 C15 C20 81.2(7) 2_665 .
C11 Cr2 C15 C20 -121.6(3) . .
C13 Cr2 C15 C20 158.2(2) . .
C13 Cr2 C15 C20 -31.5(3) 2_665 .
