#------------------------------------------------------------------------------
#$Date: 2019-11-22 19:26:20 +0200 (Fri, 22 Nov 2019) $
#$Revision: 231331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/64/4516459.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_4516459
loop_
_publ_author_name
'Kundu, Subrata'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 η6-Benzene(tricarbonyl)chromium and Cymantrene Assemblies Supported on
 an Organostannoxane Platform
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5437
_journal_paper_doi               10.1021/acs.cgd.5b01064
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C17 H22 Cr O7 Sn2'
_chemical_formula_sum            'C17 H22 Cr O7 Sn2'
_chemical_formula_weight         627.73
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                107.696(3)
_cell_angle_beta                 91.561(3)
_cell_angle_gamma                118.564(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9186(14)
_cell_length_b                   10.343(2)
_cell_length_c                   12.9428(18)
_cell_measurement_reflns_used    6323
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.37
_cell_volume                     1087.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6814
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    2.803
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         4.265
_refine_diff_density_min         -1.515
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+13.6374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                3884
_reflns_number_total             4175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5b01064_si_002.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               4516459
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
Sn2 Sn 1.18267(5) 0.26639(5) 0.68246(4) 0.01565(14) Uani 1 1 d .
Sn1 Sn 0.76770(5) 0.42716(5) 0.69333(4) 0.01397(14) Uani 1 1 d .
Cr1 Cr 0.67792(13) 0.92996(13) 0.85636(9) 0.0151(2) Uani 1 1 d .
O4 O 0.9385(6) 0.0868(6) 0.6603(4) 0.0196(10) Uani 1 1 d .
O3 O 0.8556(6) 0.2574(6) 0.7200(5) 0.0223(11) Uani 1 1 d .
O1 O 0.6884(6) 0.5779(6) 0.6643(4) 0.0193(10) Uani 1 1 d .
O2 O 0.4540(6) 0.4560(6) 0.7032(5) 0.0273(12) Uani 1 1 d .
O7 O 0.8228(10) 1.2536(8) 1.0331(6) 0.0502(19) Uani 1 1 d .
O5 O 0.5969(9) 0.7989(9) 1.0382(6) 0.0460(17) Uani 1 1 d .
C3 C 0.4420(8) 0.7451(8) 0.7558(6) 0.0192(15) Uani 1 1 d .
H3 H 0.3696 0.6698 0.7871 0.023 Uiso 1 1 calc R
C4 C 0.4497(8) 0.8903(9) 0.7796(6) 0.0204(15) Uani 1 1 d .
H4 H 0.3838 0.9141 0.8279 0.024 Uiso 1 1 calc R
O6 O 0.9884(8) 0.9420(10) 0.8772(5) 0.0485(19) Uani 1 1 d .
C17 C 1.2476(10) 0.0924(9) 0.6514(8) 0.0308(19) Uani 1 1 d .
H17A H 1.3552 0.1409 0.6868 0.046 Uiso 1 1 calc R
H17B H 1.2351 0.0438 0.5730 0.046 Uiso 1 1 calc R
H17C H 1.1820 0.0136 0.6805 0.046 Uiso 1 1 calc R
C14 C 0.8378(8) 0.1243(8) 0.6945(6) 0.0165(14) Uani 1 1 d .
C1 C 0.5618(8) 0.5695(8) 0.6889(6) 0.0163(14) Uani 1 1 d .
C2 C 0.5544(8) 0.7164(8) 0.7048(6) 0.0147(13) Uani 1 1 d .
C9 C 0.7671(11) 1.1298(10) 0.9656(7) 0.0285(18) Uani 1 1 d .
C8 C 0.6256(10) 0.8455(10) 0.9677(7) 0.0291(18) Uani 1 1 d .
C5 C 0.5762(8) 1.0148(8) 0.7578(6) 0.0161(14) Uani 1 1 d .
H5 H 0.5944 1.1221 0.7894 0.019 Uiso 1 1 calc R
C6 C 0.6903(8) 0.9900(8) 0.7070(6) 0.0148(13) Uani 1 1 d .
C7 C 0.6794(8) 0.8419(8) 0.6812(5) 0.0134(13) Uani 1 1 d .
H7 H 0.7689 0.8318 0.6598 0.016 Uiso 1 1 calc R
C10 C 0.8705(10) 0.9388(11) 0.8739(6) 0.0287(18) Uani 1 1 d .
C11 C 0.6292(10) 0.2375(9) 0.5437(6) 0.0255(17) Uani 1 1 d .
H11A H 0.5899 0.1395 0.5555 0.038 Uiso 1 1 calc R
H11B H 0.6919 0.2403 0.4883 0.038 Uiso 1 1 calc R
H11C H 0.5427 0.2463 0.5192 0.038 Uiso 1 1 calc R
C12 C 0.7145(11) 0.4523(10) 0.8535(6) 0.0262(17) Uani 1 1 d .
H12A H 0.6062 0.3772 0.8468 0.039 Uiso 1 1 calc R
H12B H 0.7340 0.5572 0.8898 0.039 Uiso 1 1 calc R
H12C H 0.7795 0.4337 0.8963 0.039 Uiso 1 1 calc R
C13 C 1.0021(9) 0.5951(9) 0.6926(7) 0.0264(17) Uani 1 1 d .
H13A H 1.0748 0.5790 0.7296 0.040 Uiso 1 1 calc R
H13B H 1.0221 0.7000 0.7303 0.040 Uiso 1 1 calc R
H13C H 1.0147 0.5818 0.6174 0.040 Uiso 1 1 calc R
C16 C 1.2075(10) 0.3911(10) 0.8531(6) 0.0268(17) Uani 1 1 d .
H16A H 1.1442 0.3178 0.8869 0.040 Uiso 1 1 calc R
H16B H 1.1741 0.4658 0.8596 0.040 Uiso 1 1 calc R
H16C H 1.3155 0.4459 0.8898 0.040 Uiso 1 1 calc R
C15 C 1.1336(11) 0.3255(11) 0.5477(7) 0.0330(19) Uani 1 1 d .
H15A H 1.1068 0.2402 0.4792 0.050 Uiso 1 1 calc R
H15B H 1.2245 0.4194 0.5474 0.050 Uiso 1 1 calc R
H15C H 1.0473 0.3433 0.5556 0.050 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'
O O 0.0106 0.0060 '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'
Sn Sn -0.6537 1.4246 '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
C17 Sn2 C15 118.8(4) . .
C17 Sn2 C16 114.9(4) . .
C15 Sn2 C16 125.6(3) . .
C17 Sn2 O4 90.2(3) . .
C15 Sn2 O4 92.9(3) . .
C16 Sn2 O4 95.0(3) . .
C17 Sn2 O2 87.5(3) . 1_655
C15 Sn2 O2 87.6(3) . 1_655
C16 Sn2 O2 86.5(3) . 1_655
O4 Sn2 O2 177.67(18) . 1_655
C11 Sn1 C12 126.8(3) . .
C11 Sn1 C13 118.0(3) . .
C12 Sn1 C13 114.3(3) . .
C11 Sn1 O1 94.1(3) . .
C12 Sn1 O1 94.8(3) . .
C13 Sn1 O1 89.6(3) . .
C11 Sn1 O3 84.6(2) . .
C12 Sn1 O3 86.8(3) . .
C13 Sn1 O3 90.1(2) . .
O1 Sn1 O3 178.36(19) . .
C9 Cr1 C10 89.8(4) . .
C9 Cr1 C8 88.2(4) . .
C10 Cr1 C8 89.6(4) . .
C9 Cr1 C7 134.5(3) . .
C10 Cr1 C7 82.9(3) . .
C8 Cr1 C7 136.3(3) . .
C9 Cr1 C6 100.4(3) . .
C10 Cr1 C6 98.5(3) . .
C8 Cr1 C6 168.2(3) . .
C7 Cr1 C6 37.8(3) . .
C9 Cr1 C5 86.7(3) . .
C10 Cr1 C5 133.5(3) . .
C8 Cr1 C5 136.5(3) . .
C7 Cr1 C5 67.7(3) . .
C6 Cr1 C5 37.4(2) . .
C9 Cr1 C3 136.6(3) . .
C10 Cr1 C3 133.4(3) . .
C8 Cr1 C3 88.3(3) . .
C7 Cr1 C3 67.6(3) . .
C6 Cr1 C3 79.8(3) . .
C5 Cr1 C3 67.1(3) . .
C9 Cr1 C2 167.0(3) . .
C10 Cr1 C2 98.3(3) . .
C8 Cr1 C2 102.0(3) . .
C7 Cr1 C2 38.0(3) . .
C6 Cr1 C2 68.5(3) . .
C5 Cr1 C2 80.3(3) . .
C3 Cr1 C2 37.4(3) . .
C9 Cr1 C4 102.9(3) . .
C10 Cr1 C4 162.1(3) . .
C8 Cr1 C4 103.2(3) . .
C7 Cr1 C4 79.2(3) . .
C6 Cr1 C4 67.1(3) . .
C5 Cr1 C4 37.1(3) . .
C3 Cr1 C4 36.7(3) . .
C2 Cr1 C4 67.0(3) . .
C14 O4 Sn2 121.1(4) . .
C14 O3 Sn1 149.4(5) . .
C1 O1 Sn1 122.2(4) . .
C1 O2 Sn2 153.9(5) . 1_455
C4 C3 C2 121.4(7) . .
C4 C3 Cr1 73.0(4) . .
C2 C3 Cr1 71.4(4) . .
C4 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
Cr1 C3 H3 118.8 . .
C3 C4 C5 120.0(6) . .
C3 C4 Cr1 70.3(4) . .
C5 C4 Cr1 70.1(4) . .
C3 C4 H4 119.1 . .
C5 C4 H4 119.1 . .
Cr1 C4 H4 119.1 . .
Sn2 C17 H17A 109.5 . .
Sn2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
Sn2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O3 C14 O4 125.3(6) . .
O3 C14 C6 120.5(6) . 1_545
O4 C14 C6 114.1(6) . 1_545
O2 C1 O1 124.8(6) . .
O2 C1 C2 120.5(6) . .
O1 C1 C2 114.7(6) . .
C3 C2 C7 117.9(6) . .
C3 C2 C1 123.3(6) . .
C7 C2 C1 118.2(6) . .
C3 C2 Cr1 71.2(4) . .
C7 C2 Cr1 69.7(4) . .
C1 C2 Cr1 122.9(5) . .
O7 C9 Cr1 179.8(9) . .
O5 C8 Cr1 177.7(8) . .
C6 C5 C4 120.0(6) . .
C6 C5 Cr1 70.7(4) . .
C4 C5 Cr1 72.7(4) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
Cr1 C5 H5 119.6 . .
C5 C6 C7 119.5(6) . .
C5 C6 C14 121.9(6) . 1_565
C7 C6 C14 118.1(6) . 1_565
C5 C6 Cr1 71.8(4) . .
C7 C6 Cr1 70.4(4) . .
C14 C6 Cr1 122.0(4) 1_565 .
C6 C7 C2 121.2(6) . .
C6 C7 Cr1 71.8(4) . .
C2 C7 Cr1 72.3(4) . .
C6 C7 H7 118.9 . .
C2 C7 H7 118.9 . .
Cr1 C7 H7 118.9 . .
O6 C10 Cr1 175.5(7) . .
Sn1 C11 H11A 109.5 . .
Sn1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
Sn1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
Sn1 C12 H12A 109.5 . .
Sn1 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
Sn1 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
Sn1 C13 H13A 109.5 . .
Sn1 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
Sn1 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
Sn2 C16 H16A 109.5 . .
Sn2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
Sn2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
Sn2 C15 H15A 109.5 . .
Sn2 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
Sn2 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn2 C17 2.122(8) .
Sn2 C15 2.131(8) .
Sn2 C16 2.130(8) .
Sn2 O4 2.176(5) .
Sn2 O2 2.399(5) 1_655
Sn1 C11 2.111(8) .
Sn1 C12 2.122(7) .
Sn1 C13 2.138(8) .
Sn1 O1 2.169(5) .
Sn1 O3 2.404(5) .
Cr1 C9 1.860(8) .
Cr1 C10 1.872(8) .
Cr1 C8 1.866(8) .
Cr1 C7 2.175(7) .
Cr1 C6 2.192(7) .
Cr1 C5 2.207(7) .
Cr1 C3 2.206(7) .
Cr1 C2 2.208(7) .
Cr1 C4 2.241(7) .
O4 C14 1.278(9) .
O3 C14 1.234(9) .
O1 C1 1.273(9) .
O2 C1 1.224(9) .
O2 Sn2 2.399(5) 1_455
O7 C9 1.151(10) .
O5 C8 1.138(10) .
C3 C4 1.402(10) .
C3 C2 1.416(10) .
C3 H3 0.9800 .
C4 C5 1.417(10) .
C4 H4 0.9800 .
O6 C10 1.153(10) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C14 C6 1.518(9) 1_545
C1 C2 1.507(9) .
C2 C7 1.428(9) .
C5 C6 1.412(10) .
C5 H5 0.9800 .
C6 C7 1.414(9) .
C6 C14 1.518(9) 1_565
C7 H7 0.9800 .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 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 .
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
C17 Sn2 O4 C14 163.2(6) . .
C15 Sn2 O4 C14 -78.0(6) . .
C16 Sn2 O4 C14 48.2(6) . .
O2 Sn2 O4 C14 -180(100) 1_655 .
C11 Sn1 O3 C14 -15.4(10) . .
C12 Sn1 O3 C14 112.1(10) . .
C13 Sn1 O3 C14 -133.6(10) . .
O1 Sn1 O3 C14 -54(7) . .
C11 Sn1 O1 C1 84.2(6) . .
C12 Sn1 O1 C1 -43.3(6) . .
C13 Sn1 O1 C1 -157.7(6) . .
O3 Sn1 O1 C1 122(6) . .
C9 Cr1 C3 C4 29.4(7) . .
C10 Cr1 C3 C4 -157.2(5) . .
C8 Cr1 C3 C4 114.9(5) . .
C7 Cr1 C3 C4 -102.4(5) . .
C6 Cr1 C3 C4 -65.0(5) . .
C5 Cr1 C3 C4 -28.2(4) . .
C2 Cr1 C3 C4 -132.7(7) . .
C9 Cr1 C3 C2 162.1(5) . .
C10 Cr1 C3 C2 -24.5(6) . .
C8 Cr1 C3 C2 -112.3(5) . .
C7 Cr1 C3 C2 30.3(4) . .
C6 Cr1 C3 C2 67.7(4) . .
C5 Cr1 C3 C2 104.6(5) . .
C4 Cr1 C3 C2 132.7(7) . .
C2 C3 C4 C5 -3.2(11) . .
Cr1 C3 C4 C5 51.5(6) . .
C2 C3 C4 Cr1 -54.7(6) . .
C9 Cr1 C4 C3 -159.8(5) . .
C10 Cr1 C4 C3 66.0(12) . .
C8 Cr1 C4 C3 -68.6(5) . .
C7 Cr1 C4 C3 66.8(5) . .
C6 Cr1 C4 C3 104.3(5) . .
C5 Cr1 C4 C3 133.9(7) . .
C2 Cr1 C4 C3 29.0(4) . .
C9 Cr1 C4 C5 66.3(5) . .
C10 Cr1 C4 C5 -67.9(12) . .
C8 Cr1 C4 C5 157.5(5) . .
C7 Cr1 C4 C5 -67.1(4) . .
C6 Cr1 C4 C5 -29.6(4) . .
C3 Cr1 C4 C5 -133.9(7) . .
C2 Cr1 C4 C5 -104.9(5) . .
Sn1 O3 C14 O4 122.0(9) . .
Sn1 O3 C14 C6 -60.7(12) . 1_545
Sn2 O4 C14 O3 16.3(10) . .
Sn2 O4 C14 C6 -161.2(4) . 1_545
Sn2 O2 C1 O1 -137.1(9) 1_455 .
Sn2 O2 C1 C2 45.6(15) 1_455 .
Sn1 O1 C1 O2 -19.7(10) . .
Sn1 O1 C1 C2 157.8(4) . .
C4 C3 C2 C7 1.8(10) . .
Cr1 C3 C2 C7 -53.5(6) . .
C4 C3 C2 C1 173.0(7) . .
Cr1 C3 C2 C1 117.6(6) . .
C4 C3 C2 Cr1 55.4(7) . .
O2 C1 C2 C3 12.2(11) . .
O1 C1 C2 C3 -165.4(7) . .
O2 C1 C2 C7 -176.7(7) . .
O1 C1 C2 C7 5.7(9) . .
O2 C1 C2 Cr1 100.3(7) . .
O1 C1 C2 Cr1 -77.3(7) . .
C9 Cr1 C2 C3 -69.6(16) . .
C10 Cr1 C2 C3 162.3(5) . .
C8 Cr1 C2 C3 70.9(5) . .
C7 Cr1 C2 C3 -130.7(6) . .
C6 Cr1 C2 C3 -101.8(5) . .
C5 Cr1 C2 C3 -64.8(4) . .
C4 Cr1 C2 C3 -28.5(4) . .
C9 Cr1 C2 C7 61.1(16) . .
C10 Cr1 C2 C7 -67.0(5) . .
C8 Cr1 C2 C7 -158.3(4) . .
C6 Cr1 C2 C7 29.0(4) . .
C5 Cr1 C2 C7 66.0(4) . .
C3 Cr1 C2 C7 130.7(6) . .
C4 Cr1 C2 C7 102.2(4) . .
C9 Cr1 C2 C1 172.2(13) . .
C10 Cr1 C2 C1 44.2(6) . .
C8 Cr1 C2 C1 -47.2(6) . .
C7 Cr1 C2 C1 111.1(7) . .
C6 Cr1 C2 C1 140.1(6) . .
C5 Cr1 C2 C1 177.1(6) . .
C3 Cr1 C2 C1 -118.1(7) . .
C4 Cr1 C2 C1 -146.6(6) . .
C10 Cr1 C9 O7 24(100) . .
C8 Cr1 C9 O7 114(100) . .
C7 Cr1 C9 O7 -55(100) . .
C6 Cr1 C9 O7 -74(100) . .
C5 Cr1 C9 O7 -109(100) . .
C3 Cr1 C9 O7 -160(100) . .
C2 Cr1 C9 O7 -105(100) . .
C4 Cr1 C9 O7 -143(100) . .
C9 Cr1 C8 O5 -13(21) . .
C10 Cr1 C8 O5 77(21) . .
C7 Cr1 C8 O5 156(20) . .
C6 Cr1 C8 O5 -149(20) . .
C5 Cr1 C8 O5 -96(21) . .
C3 Cr1 C8 O5 -149(21) . .
C2 Cr1 C8 O5 176(100) . .
C4 Cr1 C8 O5 -115(21) . .
C3 C4 C5 C6 3.1(11) . .
Cr1 C4 C5 C6 54.6(6) . .
C3 C4 C5 Cr1 -51.5(6) . .
C9 Cr1 C5 C6 111.9(5) . .
C10 Cr1 C5 C6 25.3(6) . .
C8 Cr1 C5 C6 -164.3(5) . .
C7 Cr1 C5 C6 -29.6(4) . .
C3 Cr1 C5 C6 -103.7(5) . .
C2 Cr1 C5 C6 -67.0(4) . .
C4 Cr1 C5 C6 -131.5(6) . .
C9 Cr1 C5 C4 -116.6(5) . .
C10 Cr1 C5 C4 156.8(5) . .
C8 Cr1 C5 C4 -32.7(6) . .
C7 Cr1 C5 C4 101.9(5) . .
C6 Cr1 C5 C4 131.5(6) . .
C3 Cr1 C5 C4 27.9(4) . .
C2 Cr1 C5 C4 64.5(4) . .
C4 C5 C6 C7 -1.8(10) . .
Cr1 C5 C6 C7 53.8(6) . .
C4 C5 C6 C14 -172.6(6) . 1_565
Cr1 C5 C6 C14 -117.0(6) . 1_565
C4 C5 C6 Cr1 -55.6(6) . .
C9 Cr1 C6 C5 -70.4(5) . .
C10 Cr1 C6 C5 -161.7(5) . .
C8 Cr1 C6 C5 65.3(17) . .
C7 Cr1 C6 C5 131.8(6) . .
C3 Cr1 C6 C5 65.5(4) . .
C2 Cr1 C6 C5 102.6(4) . .
C4 Cr1 C6 C5 29.4(4) . .
C9 Cr1 C6 C7 157.9(4) . .
C10 Cr1 C6 C7 66.5(5) . .
C8 Cr1 C6 C7 -66.4(16) . .
C5 Cr1 C6 C7 -131.8(6) . .
C3 Cr1 C6 C7 -66.3(4) . .
C2 Cr1 C6 C7 -29.1(4) . .
C4 Cr1 C6 C7 -102.4(4) . .
C9 Cr1 C6 C14 46.4(6) . 1_565
C10 Cr1 C6 C14 -45.0(6) . 1_565
C8 Cr1 C6 C14 -177.9(14) . 1_565
C7 Cr1 C6 C14 -111.5(7) . 1_565
C5 Cr1 C6 C14 116.7(7) . 1_565
C3 Cr1 C6 C14 -177.8(6) . 1_565
C2 Cr1 C6 C14 -140.6(6) . 1_565
C4 Cr1 C6 C14 146.1(6) . 1_565
C5 C6 C7 C2 0.4(10) . .
C14 C6 C7 C2 171.6(6) 1_565 .
Cr1 C6 C7 C2 55.0(6) . .
C5 C6 C7 Cr1 -54.5(6) . .
C14 C6 C7 Cr1 116.7(6) 1_565 .
C3 C2 C7 C6 -0.5(10) . .
C1 C2 C7 C6 -172.1(6) . .
Cr1 C2 C7 C6 -54.7(6) . .
C3 C2 C7 Cr1 54.3(6) . .
C1 C2 C7 Cr1 -117.4(6) . .
C9 Cr1 C7 C6 -31.3(6) . .
C10 Cr1 C7 C6 -113.9(5) . .
C8 Cr1 C7 C6 164.2(5) . .
C5 Cr1 C7 C6 29.4(4) . .
C3 Cr1 C7 C6 102.8(4) . .
C2 Cr1 C7 C6 132.7(6) . .
C4 Cr1 C7 C6 66.3(4) . .
C9 Cr1 C7 C2 -163.9(5) . .
C10 Cr1 C7 C2 113.4(5) . .
C8 Cr1 C7 C2 31.5(6) . .
C6 Cr1 C7 C2 -132.7(6) . .
C5 Cr1 C7 C2 -103.3(4) . .
C3 Cr1 C7 C2 -29.9(4) . .
C4 Cr1 C7 C2 -66.4(4) . .
C9 Cr1 C10 O6 -126(11) . .
C8 Cr1 C10 O6 146(11) . .
C7 Cr1 C10 O6 9(11) . .
C6 Cr1 C10 O6 -26(11) . .
C5 Cr1 C10 O6 -41(11) . .
C3 Cr1 C10 O6 58(11) . .
C2 Cr1 C10 O6 43(11) . .
C4 Cr1 C10 O6 9(12) . .
