#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:36:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014985.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_7014985
loop_
_publ_author_name
'Zhou, Wen'
'Therrien, Jeffrey A.'
'Wence, D Lee K'
'Yallits, Emily N.'
'Conway, Julia L.'
'Patrick, Brian O.'
'Smith, Kevin M.'
_publ_section_title
;
 Cyclopentadienyl mesityl complexes of chromium(II) and chromium(III).
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              337
_journal_page_last               339
_journal_paper_doi               10.1039/c0dt01399d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C28 H32 Cr2'
_chemical_formula_weight         472.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.928(5)
_cell_angle_beta                 93.544(4)
_cell_angle_gamma                108.619(5)
_cell_formula_units_Z            2
_cell_length_a                   8.3398(8)
_cell_length_b                   11.8870(12)
_cell_length_c                   12.6085(12)
_cell_measurement_reflns_used    8667
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.926
_cell_volume                     1174.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16929
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0190P)²+1.7798P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                4831
_reflns_number_total             5590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01399D.TXT
_cod_data_source_block           10_CpCrMes_dimer
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               7014985
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6375(4) 0.3894(2) -0.0787(2) 0.0335(6) Uani 1 1 d . . .
C2 C 0.7546(4) 0.3502(2) -0.0240(2) 0.0303(6) Uani 1 1 d . . .
H2 H 0.8636 0.4057 0.0003 0.036 Uiso 1 1 calc R . .
C3 C 0.7178(3) 0.2321(2) -0.0033(2) 0.0270(5) Uani 1 1 d . . .
C4 C 0.5566(3) 0.1461(2) -0.0383(2) 0.0255(5) Uani 1 1 d . . .
C5 C 0.4386(3) 0.1880(2) -0.0965(2) 0.0256(5) Uani 1 1 d . . .
C6 C 0.4807(4) 0.3066(2) -0.1156(2) 0.0317(6) Uani 1 1 d . . .
H6 H 0.4000 0.3317 -0.1551 0.038 Uiso 1 1 calc R . .
C7 C 0.6782(5) 0.5185(3) -0.0965(3) 0.0523(9) Uani 1 1 d . . .
H7A H 0.5809 0.5295 -0.1366 0.078 Uiso 1 1 calc R . .
H7B H 0.7778 0.5424 -0.1372 0.078 Uiso 1 1 calc R . .
H7C H 0.7026 0.5679 -0.0274 0.078 Uiso 1 1 calc R . .
C8 C 0.8550(4) 0.2000(3) 0.0575(3) 0.0398(7) Uani 1 1 d . . .
H8A H 0.9622 0.2663 0.0620 0.060 Uiso 1 1 calc R . .
H8B H 0.8686 0.1282 0.0204 0.060 Uiso 1 1 calc R . .
H8C H 0.8234 0.1846 0.1298 0.060 Uiso 1 1 calc R . .
C9 C 0.2632(4) 0.1052(3) -0.1385(2) 0.0366(6) Uani 1 1 d . . .
H9A H 0.2068 0.1471 -0.1838 0.055 Uiso 1 1 calc R . .
H9B H 0.1963 0.0801 -0.0784 0.055 Uiso 1 1 calc R . .
H9C H 0.2728 0.0349 -0.1807 0.055 Uiso 1 1 calc R . .
C10 C 0.4079(5) 0.0276(3) 0.2625(2) 0.0475(8) Uani 1 1 d . . .
H10 H 0.4536 -0.0209 0.3027 0.057 Uiso 1 1 calc R . .
C11 C 0.2452(4) -0.0094(3) 0.2068(3) 0.0499(8) Uani 1 1 d . . .
H11 H 0.1627 -0.0867 0.2020 0.060 Uiso 1 1 calc R . .
C12 C 0.2281(4) 0.0885(4) 0.1600(3) 0.0493(9) Uani 1 1 d . . .
H12 H 0.1295 0.0910 0.1196 0.059 Uiso 1 1 calc R . .
C13 C 0.3816(5) 0.1826(3) 0.1829(3) 0.0472(8) Uani 1 1 d . . .
H13 H 0.4073 0.2587 0.1574 0.057 Uiso 1 1 calc R . .
C14 C 0.4909(4) 0.1457(3) 0.2498(2) 0.0436(7) Uani 1 1 d . . .
H14 H 0.6013 0.1929 0.2806 0.052 Uiso 1 1 calc R . .
C15 C -0.1816(3) 0.0920(2) 0.4423(2) 0.0290(5) Uani 1 1 d . . .
C16 C -0.0482(3) 0.1593(2) 0.3902(2) 0.0286(5) Uani 1 1 d . . .
H16 H 0.0143 0.1200 0.3493 0.034 Uiso 1 1 calc R . .
C17 C -0.0036(3) 0.2832(2) 0.3965(2) 0.0258(5) Uani 1 1 d . . .
C18 C -0.0941(3) 0.3465(2) 0.4553(2) 0.0255(5) Uani 1 1 d . . .
C19 C -0.2346(3) 0.2750(2) 0.5040(2) 0.0287(5) Uani 1 1 d . . .
C20 C -0.2739(3) 0.1515(2) 0.4979(2) 0.0295(5) Uani 1 1 d . . .
H20 H -0.3671 0.1067 0.5331 0.035 Uiso 1 1 calc R . .
C21 C -0.2247(4) -0.0413(2) 0.4395(3) 0.0402(7) Uani 1 1 d . . .
H21A H -0.2647 -0.0663 0.5080 0.060 Uiso 1 1 calc R . .
H21B H -0.1232 -0.0634 0.4271 0.060 Uiso 1 1 calc R . .
H21C H -0.3142 -0.0811 0.3817 0.060 Uiso 1 1 calc R . .
C22 C 0.1450(4) 0.3477(3) 0.3385(3) 0.0386(7) Uani 1 1 d . . .
H22A H 0.2489 0.3730 0.3876 0.058 Uiso 1 1 calc R . .
H22B H 0.1261 0.4181 0.3121 0.058 Uiso 1 1 calc R . .
H22C H 0.1568 0.2943 0.2781 0.058 Uiso 1 1 calc R . .
C23 C -0.3478(4) 0.3289(3) 0.5645(3) 0.0513(9) Uani 1 1 d . . .
H23A H -0.3078 0.4158 0.5632 0.077 Uiso 1 1 calc R . .
H23B H -0.3446 0.3106 0.6387 0.077 Uiso 1 1 calc R . .
H23C H -0.4647 0.2955 0.5308 0.077 Uiso 1 1 calc R . .
C24 C 0.1069(5) 0.3308(3) 0.6837(3) 0.0481(8) Uani 1 1 d . . .
H24 H 0.0307 0.2514 0.6684 0.058 Uiso 1 1 calc R . .
C25 C 0.2597(5) 0.3778(3) 0.6407(3) 0.0513(9) Uani 1 1 d . . .
H25 H 0.3088 0.3351 0.5926 0.062 Uiso 1 1 calc R . .
C26 C 0.3296(4) 0.4979(4) 0.6798(3) 0.0526(9) Uani 1 1 d . . .
H26 H 0.4336 0.5517 0.6624 0.063 Uiso 1 1 calc R . .
C27 C 0.2201(5) 0.5256(3) 0.7488(3) 0.0512(9) Uani 1 1 d . . .
H27 H 0.2349 0.6019 0.7857 0.061 Uiso 1 1 calc R . .
C28 C 0.0849(5) 0.4215(3) 0.7540(3) 0.0499(8) Uani 1 1 d . . .
H28 H -0.0063 0.4133 0.7975 0.060 Uiso 1 1 calc R . .
Cr01 Cr 0.07840(5) 0.47533(3) 0.58010(3) 0.02380(10) Uani 1 1 d . . .
Cr02 Cr 0.44315(5) 0.03374(3) 0.08334(3) 0.02215(10) Uani 1 1 d . . .
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'
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
_geom_angle_publ_flag
C2 C1 C6 118.2(2) . . ?
C2 C1 C7 120.9(3) . . ?
C6 C1 C7 120.9(3) . . ?
C1 C2 C3 122.0(3) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C4 120.9(2) . . ?
C2 C3 C8 117.2(2) . . ?
C4 C3 C8 121.9(2) . . ?
C3 C4 C5 116.2(2) . . ?
C3 C4 Cr02 115.81(18) . 2_655 ?
C5 C4 Cr02 118.28(18) . 2_655 ?
C3 C4 Cr02 114.11(18) . . ?
C5 C4 Cr02 113.20(17) . . ?
Cr02 C4 Cr02 71.21(8) 2_655 . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 C9 117.6(2) . . ?
C4 C5 C9 121.4(2) . . ?
C1 C6 C5 121.7(3) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 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 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C10 C11 109.4(3) . . ?
C14 C10 Cr02 73.66(18) . . ?
C11 C10 Cr02 72.52(18) . . ?
C14 C10 H10 125.3 . . ?
C11 C10 H10 125.3 . . ?
Cr02 C10 H10 120.2 . . ?
C12 C11 C10 107.0(3) . . ?
C12 C11 Cr02 73.40(18) . . ?
C10 C11 Cr02 71.97(18) . . ?
C12 C11 H11 126.5 . . ?
C10 C11 H11 126.5 . . ?
Cr02 C11 H11 120.0 . . ?
C11 C12 C13 108.0(3) . . ?
C11 C12 Cr02 71.68(18) . . ?
C13 C12 Cr02 70.86(17) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
Cr02 C12 H12 123.1 . . ?
C12 C13 C14 108.5(3) . . ?
C12 C13 Cr02 73.88(17) . . ?
C14 C13 Cr02 73.75(17) . . ?
C12 C13 H13 125.8 . . ?
C14 C13 H13 125.8 . . ?
Cr02 C13 H13 118.5 . . ?
C10 C14 C13 107.0(3) . . ?
C10 C14 Cr02 71.61(18) . . ?
C13 C14 Cr02 70.98(17) . . ?
C10 C14 H14 126.5 . . ?
C13 C14 H14 126.5 . . ?
Cr02 C14 H14 122.6 . . ?
C20 C15 C16 117.8(2) . . ?
C20 C15 C21 120.8(3) . . ?
C16 C15 C21 121.4(3) . . ?
C15 C16 C17 121.5(2) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 121.7(2) . . ?
C16 C17 C22 117.2(2) . . ?
C18 C17 C22 121.1(2) . . ?
C19 C18 C17 115.6(2) . . ?
C19 C18 Cr01 120.96(18) . 2_566 ?
C17 C18 Cr01 119.37(18) . 2_566 ?
C19 C18 Cr01 108.05(17) . . ?
C17 C18 Cr01 110.01(17) . . ?
Cr01 C18 Cr01 71.67(8) 2_566 . ?
C20 C19 C18 121.2(2) . . ?
C20 C19 C23 117.0(2) . . ?
C18 C19 C23 121.7(2) . . ?
C15 C20 C19 122.1(2) . . ?
C15 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C28 107.6(3) . . ?
C25 C24 Cr01 72.79(19) . . ?
C28 C24 Cr01 73.67(18) . . ?
C25 C24 H24 126.2 . . ?
C28 C24 H24 126.2 . . ?
Cr01 C24 H24 119.3 . . ?
C24 C25 C26 108.5(3) . . ?
C24 C25 Cr01 72.37(18) . . ?
C26 C25 Cr01 72.02(19) . . ?
C24 C25 H25 125.7 . . ?
C26 C25 H25 125.7 . . ?
Cr01 C25 H25 121.6 . . ?
C25 C26 C27 108.0(3) . . ?
C25 C26 Cr01 72.88(19) . . ?
C27 C26 Cr01 72.40(19) . . ?
C25 C26 H26 126.0 . . ?
C27 C26 H26 126.0 . . ?
Cr01 C26 H26 120.5 . . ?
C28 C27 C26 107.7(3) . . ?
C28 C27 Cr01 73.97(19) . . ?
C26 C27 Cr01 72.38(19) . . ?
C28 C27 H27 126.1 . . ?
C26 C27 H27 126.1 . . ?
Cr01 C27 H27 119.4 . . ?
C27 C28 C24 108.0(3) . . ?
C27 C28 Cr01 71.11(18) . . ?
C24 C28 Cr01 71.25(18) . . ?
C27 C28 H28 126.0 . . ?
C24 C28 H28 126.0 . . ?
Cr01 C28 H28 123.3 . . ?
C18 Cr01 C18 108.33(8) 2_566 . ?
C18 Cr01 C27 98.08(11) 2_566 . ?
C18 Cr01 C27 151.94(11) . . ?
C18 Cr01 C26 105.30(12) 2_566 . ?
C18 Cr01 C26 137.92(12) . . ?
C27 Cr01 C26 35.22(13) . . ?
C18 Cr01 C24 156.57(11) 2_566 . ?
C18 Cr01 C24 94.12(11) . . ?
C27 Cr01 C24 58.73(12) . . ?
C26 Cr01 C24 58.49(13) . . ?
C18 Cr01 C25 137.98(13) 2_566 . ?
C18 Cr01 C25 104.16(12) . . ?
C27 Cr01 C25 58.42(13) . . ?
C26 Cr01 C25 35.10(13) . . ?
C24 Cr01 C25 34.84(13) . . ?
C18 Cr01 C28 123.24(12) 2_566 . ?
C18 Cr01 C28 118.13(12) . . ?
C27 Cr01 C28 34.92(13) . . ?
C26 Cr01 C28 58.00(13) . . ?
C24 Cr01 C28 35.08(12) . . ?
C25 Cr01 C28 57.77(13) . . ?
C18 Cr01 Cr01 54.58(7) 2_566 2_566 ?
C18 Cr01 Cr01 53.76(7) . 2_566 ?
C27 Cr01 Cr01 151.29(9) . 2_566 ?
C26 Cr01 Cr01 149.46(10) . 2_566 ?
C24 Cr01 Cr01 147.27(9) . 2_566 ?
C25 Cr01 Cr01 147.26(9) . 2_566 ?
C28 Cr01 Cr01 150.52(9) . 2_566 ?
C4 Cr02 C4 108.79(8) 2_655 . ?
C4 Cr02 C13 156.54(12) 2_655 . ?
C4 Cr02 C13 94.54(11) . . ?
C4 Cr02 C10 100.76(11) 2_655 . ?
C4 Cr02 C10 145.22(12) . . ?
C13 Cr02 C10 58.27(12) . . ?
C4 Cr02 C11 98.22(12) 2_655 . ?
C4 Cr02 C11 148.04(12) . . ?
C13 Cr02 C11 58.82(13) . . ?
C10 Cr02 C11 35.51(13) . . ?
C4 Cr02 C14 130.97(11) 2_655 . ?
C4 Cr02 C14 110.60(11) . . ?
C13 Cr02 C14 35.27(12) . . ?
C10 Cr02 C14 34.72(12) . . ?
C11 Cr02 C14 58.77(12) . . ?
C4 Cr02 C12 126.81(12) 2_655 . ?
C4 Cr02 C12 113.12(12) . . ?
C13 Cr02 C12 35.26(13) . . ?
C10 Cr02 C12 58.10(12) . . ?
C11 Cr02 C12 34.93(13) . . ?
C14 Cr02 C12 58.38(12) . . ?
C4 Cr02 Cr02 54.68(7) 2_655 2_655 ?
C4 Cr02 Cr02 54.11(7) . 2_655 ?
C13 Cr02 Cr02 148.56(9) . 2_655 ?
C10 Cr02 Cr02 150.18(9) . 2_655 ?
C11 Cr02 Cr02 148.60(9) . 2_655 ?
C14 Cr02 Cr02 149.80(9) . 2_655 ?
C12 Cr02 Cr02 148.33(9) . 2_655 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.382(4) . ?
C1 C6 1.386(4) . ?
C1 C7 1.503(4) . ?
C2 C3 1.390(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(4) . ?
C3 C8 1.504(4) . ?
C4 C5 1.429(3) . ?
C4 Cr02 2.165(2) 2_655 ?
C4 Cr02 2.181(3) . ?
C5 C6 1.386(4) . ?
C5 C9 1.512(4) . ?
C6 H6 0.9500 . ?
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 C14 1.381(5) . ?
C10 C11 1.405(5) . ?
C10 Cr02 2.301(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(5) . ?
C11 Cr02 2.308(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(5) . ?
C12 Cr02 2.330(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(5) . ?
C13 Cr02 2.291(3) . ?
C13 H13 0.9500 . ?
C14 Cr02 2.326(3) . ?
C14 H14 0.9500 . ?
C15 C20 1.383(4) . ?
C15 C16 1.387(4) . ?
C15 C21 1.506(4) . ?
C16 C17 1.392(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.422(3) . ?
C17 C22 1.503(4) . ?
C18 C19 1.420(3) . ?
C18 Cr01 2.166(3) 2_566 ?
C18 Cr01 2.189(3) . ?
C19 C20 1.392(4) . ?
C19 C23 1.509(4) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.383(5) . ?
C24 C28 1.400(5) . ?
C24 Cr01 2.307(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(5) . ?
C25 Cr01 2.312(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(5) . ?
C26 Cr01 2.301(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(5) . ?
C27 Cr01 2.302(3) . ?
C27 H27 0.9500 . ?
C28 Cr01 2.338(3) . ?
C28 H28 0.9500 . ?
Cr01 C18 2.166(3) 2_566 ?
Cr01 Cr01 2.5496(8) 2_566 ?
Cr02 C4 2.165(2) 2_655 ?
Cr02 Cr02 2.5301(8) 2_655 ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.5(4) . . . . ?
C7 C1 C2 C3 177.8(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C1 C2 C3 C8 -179.7(3) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C8 C3 C4 C5 -179.2(3) . . . . ?
C2 C3 C4 Cr02 146.6(2) . . . 2_655 ?
C8 C3 C4 Cr02 -33.6(3) . . . 2_655 ?
C2 C3 C4 Cr02 -133.5(2) . . . . ?
C8 C3 C4 Cr02 46.3(3) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
Cr02 C4 C5 C6 -145.5(2) 2_655 . . . ?
Cr02 C4 C5 C6 134.1(2) . . . . ?
C3 C4 C5 C9 179.7(2) . . . . ?
Cr02 C4 C5 C9 35.0(3) 2_655 . . . ?
Cr02 C4 C5 C9 -45.4(3) . . . . ?
C2 C1 C6 C5 1.7(4) . . . . ?
C7 C1 C6 C5 -177.6(3) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C9 C5 C6 C1 178.9(3) . . . . ?
C14 C10 C11 C12 -0.6(4) . . . . ?
Cr02 C10 C11 C12 -65.6(2) . . . . ?
C14 C10 C11 Cr02 64.9(2) . . . . ?
C10 C11 C12 C13 2.7(4) . . . . ?
Cr02 C11 C12 C13 -61.9(2) . . . . ?
C10 C11 C12 Cr02 64.6(2) . . . . ?
C11 C12 C13 C14 -3.7(4) . . . . ?
Cr02 C12 C13 C14 -66.2(2) . . . . ?
C11 C12 C13 Cr02 62.5(2) . . . . ?
C11 C10 C14 C13 -1.7(4) . . . . ?
Cr02 C10 C14 C13 62.5(2) . . . . ?
C11 C10 C14 Cr02 -64.2(2) . . . . ?
C12 C13 C14 C10 3.3(4) . . . . ?
Cr02 C13 C14 C10 -63.0(2) . . . . ?
C12 C13 C14 Cr02 66.3(2) . . . . ?
C20 C15 C16 C17 2.3(4) . . . . ?
C21 C15 C16 C17 -177.2(3) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C15 C16 C17 C22 179.0(3) . . . . ?
C16 C17 C18 C19 -1.7(4) . . . . ?
C22 C17 C18 C19 178.4(3) . . . . ?
C16 C17 C18 Cr01 -159.3(2) . . . 2_566 ?
C22 C17 C18 Cr01 20.8(3) . . . 2_566 ?
C16 C17 C18 Cr01 121.0(2) . . . . ?
C22 C17 C18 Cr01 -58.9(3) . . . . ?
C17 C18 C19 C20 2.9(4) . . . . ?
Cr01 C18 C19 C20 160.1(2) 2_566 . . . ?
Cr01 C18 C19 C20 -120.8(2) . . . . ?
C17 C18 C19 C23 -177.0(3) . . . . ?
Cr01 C18 C19 C23 -19.8(4) 2_566 . . . ?
Cr01 C18 C19 C23 59.3(3) . . . . ?
C16 C15 C20 C19 -1.1(4) . . . . ?
C21 C15 C20 C19 178.5(3) . . . . ?
C18 C19 C20 C15 -1.6(4) . . . . ?
C23 C19 C20 C15 178.3(3) . . . . ?
C28 C24 C25 C26 -2.6(4) . . . . ?
Cr01 C24 C25 C26 63.4(2) . . . . ?
C28 C24 C25 Cr01 -66.0(2) . . . . ?
C24 C25 C26 C27 0.7(4) . . . . ?
Cr01 C25 C26 C27 64.4(2) . . . . ?
C24 C25 C26 Cr01 -63.6(2) . . . . ?
C25 C26 C27 C28 1.4(4) . . . . ?
Cr01 C26 C27 C28 66.1(2) . . . . ?
C25 C26 C27 Cr01 -64.7(2) . . . . ?
C26 C27 C28 C24 -2.9(4) . . . . ?
Cr01 C27 C28 C24 62.1(2) . . . . ?
C26 C27 C28 Cr01 -65.0(2) . . . . ?
C25 C24 C28 C27 3.4(4) . . . . ?
Cr01 C24 C28 C27 -62.0(2) . . . . ?
C25 C24 C28 Cr01 65.4(2) . . . . ?
C19 C18 Cr01 C18 -117.52(19) . . . 2_566 ?
C17 C18 Cr01 C18 115.42(19) . . . 2_566 ?
Cr01 C18 Cr01 C18 0.0 2_566 . . 2_566 ?
C19 C18 Cr01 C27 42.0(3) . . . . ?
C17 C18 Cr01 C27 -85.1(3) . . . . ?
Cr01 C18 Cr01 C27 159.5(2) 2_566 . . . ?
C19 C18 Cr01 C26 101.1(2) . . . . ?
C17 C18 Cr01 C26 -26.0(3) . . . . ?
Cr01 C18 Cr01 C26 -141.42(15) 2_566 . . . ?
C19 C18 Cr01 C24 55.7(2) . . . . ?
C17 C18 Cr01 C24 -71.4(2) . . . . ?
Cr01 C18 Cr01 C24 173.19(11) 2_566 . . . ?
C19 C18 Cr01 C25 89.5(2) . . . . ?
C17 C18 Cr01 C25 -37.5(2) . . . . ?
Cr01 C18 Cr01 C25 -152.96(11) 2_566 . . . ?
C19 C18 Cr01 C28 28.8(2) . . . . ?
C17 C18 Cr01 C28 -98.3(2) . . . . ?
Cr01 C18 Cr01 C28 146.30(11) 2_566 . . . ?
C19 C18 Cr01 Cr01 -117.52(19) . . . 2_566 ?
C17 C18 Cr01 Cr01 115.42(19) . . . 2_566 ?
C28 C27 Cr01 C18 139.8(2) . . . 2_566 ?
C26 C27 Cr01 C18 -105.1(2) . . . 2_566 ?
C28 C27 Cr01 C18 -20.6(4) . . . . ?
C26 C27 Cr01 C18 94.5(3) . . . . ?
C28 C27 Cr01 C26 -115.1(3) . . . . ?
C28 C27 Cr01 C24 -36.6(2) . . . . ?
C26 C27 Cr01 C24 78.5(2) . . . . ?
C28 C27 Cr01 C25 -77.7(2) . . . . ?
C26 C27 Cr01 C25 37.4(2) . . . . ?
C26 C27 Cr01 C28 115.1(3) . . . . ?
C28 C27 Cr01 Cr01 123.4(2) . . . 2_566 ?
C26 C27 Cr01 Cr01 -121.5(2) . . . 2_566 ?
C25 C26 Cr01 C18 -161.9(2) . . . 2_566 ?
C27 C26 Cr01 C18 82.3(2) . . . 2_566 ?
C25 C26 Cr01 C18 -19.7(3) . . . . ?
C27 C26 Cr01 C18 -135.6(2) . . . . ?
C25 C26 Cr01 C27 115.9(3) . . . . ?
C25 C26 Cr01 C24 36.7(2) . . . . ?
C27 C26 Cr01 C24 -79.2(2) . . . . ?
C27 C26 Cr01 C25 -115.9(3) . . . . ?
C25 C26 Cr01 C28 78.2(2) . . . . ?
C27 C26 Cr01 C28 -37.7(2) . . . . ?
C25 C26 Cr01 Cr01 -117.8(2) . . . 2_566 ?
C27 C26 Cr01 Cr01 126.3(2) . . . 2_566 ?
C25 C24 Cr01 C18 -87.4(4) . . . 2_566 ?
C28 C24 Cr01 C18 27.5(4) . . . 2_566 ?
C25 C24 Cr01 C18 109.0(2) . . . . ?
C28 C24 Cr01 C18 -136.1(2) . . . . ?
C25 C24 Cr01 C27 -78.5(2) . . . . ?
C28 C24 Cr01 C27 36.4(2) . . . . ?
C25 C24 Cr01 C26 -37.0(2) . . . . ?
C28 C24 Cr01 C26 78.0(2) . . . . ?
C28 C24 Cr01 C25 114.9(3) . . . . ?
C25 C24 Cr01 C28 -114.9(3) . . . . ?
C25 C24 Cr01 Cr01 119.2(2) . . . 2_566 ?
C28 C24 Cr01 Cr01 -125.9(2) . . . 2_566 ?
C24 C25 Cr01 C18 143.6(2) . . . 2_566 ?
C26 C25 Cr01 C18 26.7(3) . . . 2_566 ?
C24 C25 Cr01 C18 -76.5(2) . . . . ?
C26 C25 Cr01 C18 166.5(2) . . . . ?
C24 C25 Cr01 C27 79.4(2) . . . . ?
C26 C25 Cr01 C27 -37.5(2) . . . . ?
C24 C25 Cr01 C26 116.9(3) . . . . ?
C26 C25 Cr01 C24 -116.9(3) . . . . ?
C24 C25 Cr01 C28 38.0(2) . . . . ?
C26 C25 Cr01 C28 -78.9(2) . . . . ?
C24 C25 Cr01 Cr01 -119.2(2) . . . 2_566 ?
C26 C25 Cr01 Cr01 123.8(2) . . . 2_566 ?
C27 C28 Cr01 C18 -49.8(3) . . . 2_566 ?
C24 C28 Cr01 C18 -167.3(2) . . . 2_566 ?
C27 C28 Cr01 C18 169.2(2) . . . . ?
C24 C28 Cr01 C18 51.7(2) . . . . ?
C24 C28 Cr01 C27 -117.5(3) . . . . ?
C27 C28 Cr01 C26 38.0(2) . . . . ?
C24 C28 Cr01 C26 -79.5(2) . . . . ?
C27 C28 Cr01 C24 117.5(3) . . . . ?
C27 C28 Cr01 C25 79.7(2) . . . . ?
C24 C28 Cr01 C25 -37.8(2) . . . . ?
C27 C28 Cr01 Cr01 -125.4(2) . . . 2_566 ?
C24 C28 Cr01 Cr01 117.1(2) . . . 2_566 ?
C3 C4 Cr02 C4 -110.6(2) . . . 2_655 ?
C5 C4 Cr02 C4 113.5(2) . . . 2_655 ?
Cr02 C4 Cr02 C4 0.0 2_655 . . 2_655 ?
C3 C4 Cr02 C13 71.9(2) . . . . ?
C5 C4 Cr02 C13 -64.0(2) . . . . ?
Cr02 C4 Cr02 C13 -177.49(11) 2_655 . . . ?
C3 C4 Cr02 C10 36.1(3) . . . . ?
C5 C4 Cr02 C10 -99.8(2) . . . . ?
Cr02 C4 Cr02 C10 146.67(17) 2_655 . . . ?
C3 C4 Cr02 C11 103.3(3) . . . . ?
C5 C4 Cr02 C11 -32.7(3) . . . . ?
Cr02 C4 Cr02 C11 -146.16(19) 2_655 . . . ?
C3 C4 Cr02 C14 39.6(2) . . . . ?
C5 C4 Cr02 C14 -96.3(2) . . . . ?
Cr02 C4 Cr02 C14 150.20(10) 2_655 . . . ?
C3 C4 Cr02 C12 103.0(2) . . . . ?
C5 C4 Cr02 C12 -32.9(2) . . . . ?
Cr02 C4 Cr02 C12 -146.45(10) 2_655 . . . ?
C3 C4 Cr02 Cr02 -110.6(2) . . . 2_655 ?
C5 C4 Cr02 Cr02 113.5(2) . . . 2_655 ?
C12 C13 Cr02 C4 -49.3(4) . . . 2_655 ?
C14 C13 Cr02 C4 66.0(4) . . . 2_655 ?
C12 C13 Cr02 C4 124.7(2) . . . . ?
C14 C13 Cr02 C4 -119.9(2) . . . . ?
C12 C13 Cr02 C10 -78.4(2) . . . . ?
C14 C13 Cr02 C10 36.9(2) . . . . ?
C12 C13 Cr02 C11 -36.5(2) . . . . ?
C14 C13 Cr02 C11 78.8(2) . . . . ?
C12 C13 Cr02 C14 -115.3(3) . . . . ?
C14 C13 Cr02 C12 115.3(3) . . . . ?
C12 C13 Cr02 Cr02 120.9(2) . . . 2_655 ?
C14 C13 Cr02 Cr02 -123.8(2) . . . 2_655 ?
C14 C10 Cr02 C4 153.8(2) . . . 2_655 ?
C11 C10 Cr02 C4 -89.1(2) . . . 2_655 ?
C14 C10 Cr02 C4 5.8(3) . . . . ?
C11 C10 Cr02 C4 122.9(2) . . . . ?
C14 C10 Cr02 C13 -37.5(2) . . . . ?
C11 C10 Cr02 C13 79.5(2) . . . . ?
C14 C10 Cr02 C11 -117.1(3) . . . . ?
C11 C10 Cr02 C14 117.1(3) . . . . ?
C14 C10 Cr02 C12 -79.3(2) . . . . ?
C11 C10 Cr02 C12 37.8(2) . . . . ?
C14 C10 Cr02 Cr02 122.3(2) . . . 2_655 ?
C11 C10 Cr02 Cr02 -120.7(2) . . . 2_655 ?
C12 C11 Cr02 C4 -148.3(2) . . . 2_655 ?
C10 C11 Cr02 C4 97.0(2) . . . 2_655 ?
C12 C11 Cr02 C4 -0.5(3) . . . . ?
C10 C11 Cr02 C4 -115.2(3) . . . . ?
C12 C11 Cr02 C13 36.8(2) . . . . ?
C10 C11 Cr02 C13 -77.9(2) . . . . ?
C12 C11 Cr02 C10 114.7(3) . . . . ?
C12 C11 Cr02 C14 78.3(2) . . . . ?
C10 C11 Cr02 C14 -36.4(2) . . . . ?
C10 C11 Cr02 C12 -114.7(3) . . . . ?
C12 C11 Cr02 Cr02 -120.5(2) . . . 2_655 ?
C10 C11 Cr02 Cr02 124.8(2) . . . 2_655 ?
C10 C14 Cr02 C4 -35.0(3) . . . 2_655 ?
C13 C14 Cr02 C4 -151.2(2) . . . 2_655 ?
C10 C14 Cr02 C4 -176.47(19) . . . . ?
C13 C14 Cr02 C4 67.3(2) . . . . ?
C10 C14 Cr02 C13 116.2(3) . . . . ?
C13 C14 Cr02 C10 -116.2(3) . . . . ?
C10 C14 Cr02 C11 37.2(2) . . . . ?
C13 C14 Cr02 C11 -79.0(2) . . . . ?
C10 C14 Cr02 C12 78.4(2) . . . . ?
C13 C14 Cr02 C12 -37.8(2) . . . . ?
C10 C14 Cr02 Cr02 -123.3(2) . . . 2_655 ?
C13 C14 Cr02 Cr02 120.5(2) . . . 2_655 ?
C11 C12 Cr02 C4 40.5(3) . . . 2_655 ?
C13 C12 Cr02 C4 157.86(19) . . . 2_655 ?
C11 C12 Cr02 C4 179.7(2) . . . . ?
C13 C12 Cr02 C4 -62.9(2) . . . . ?
C11 C12 Cr02 C13 -117.3(3) . . . . ?
C11 C12 Cr02 C10 -38.4(2) . . . . ?
C13 C12 Cr02 C10 78.9(2) . . . . ?
C13 C12 Cr02 C11 117.3(3) . . . . ?
C11 C12 Cr02 C14 -79.5(2) . . . . ?
C13 C12 Cr02 C14 37.8(2) . . . . ?
C11 C12 Cr02 Cr02 121.2(2) . . . 2_655 ?
C13 C12 Cr02 Cr02 -121.5(2) . . . 2_655 ?
