#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:47:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179864 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/60/7016081.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_7016081
loop_
_publ_author_name
'Bezuidenhout, Daniela I.'
'Barnard, Werner'
'van der Westhuizen, Belinda'
'van der Watt, Elisia'
'Liles, David C.'
_publ_section_title
;
 Multimetal Fischer carbene complexes of Group VI transition metals:
 synthesis, structure and substituent effect investigation.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6711
_journal_page_last               6721
_journal_paper_doi               10.1039/c1dt10183h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C19 H10 Cr O9 S W'
_chemical_formula_sum            'C19 H10 Cr O9 S W'
_chemical_formula_weight         650.18
_chemical_name_common
;
(Ethoxy-(eta$6!-tricarbonylchromium-benzo(b)thien-2-yl)-
methylidene)-(pentacarbonyl)-tungsten
;
_chemical_name_systematic
;
(Ethoxy-(η⁶-tricarbonylchromium-benzo[b]thien-2-yl)-methylidene)-
(pentacarbonyl)-tungsten
;
_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                109.659(1)
_cell_angle_beta                 108.080(1)
_cell_angle_gamma                95.910(1)
_cell_formula_units_Z            2
_cell_length_a                   8.4597(6)
_cell_length_b                   10.8010(8)
_cell_length_c                   13.1159(10)
_cell_measurement_reflns_used    5050
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.605
_cell_measurement_theta_min      2.554
_cell_volume                     1043.68(13)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
' ORTEP-3 for Windows (Farrugia, 1997), POV-Ray (Cason, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXTL and SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'SMART 1000 CCD'
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Bruker (Siemens) P4'
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5686
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.61
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    6.176
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    2.069
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.985
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3784
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0963P)²+0.4070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                3646
_reflns_number_total             3784
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c1dt10183h.txt
_cod_data_source_block           EvdW03_Complex_3b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               7016081
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
W1 W 0.27358(2) 0.319696(17) 0.581758(16) 0.03549(13) Uani 1 1 d . . .
Cr1 Cr 0.81077(12) 0.20809(9) 1.01478(8) 0.0395(2) Uani 1 1 d . A .
C1 C 0.0438(9) 0.3659(7) 0.5549(7) 0.0489(15) Uani 1 1 d . . .
O1 O -0.0865(8) 0.3932(7) 0.5417(7) 0.0824(19) Uani 1 1 d . . .
C2 C 0.2859(10) 0.3754(7) 0.4473(7) 0.0501(16) Uani 1 1 d . . .
O2 O 0.2888(9) 0.4064(7) 0.3754(6) 0.0708(17) Uani 1 1 d . . .
C3 C 0.3840(10) 0.5157(7) 0.6929(6) 0.0496(16) Uani 1 1 d . . .
O3 O 0.4427(11) 0.6259(6) 0.7541(7) 0.086(2) Uani 1 1 d . . .
C4 C 0.2482(10) 0.2647(7) 0.7128(6) 0.0465(16) Uani 1 1 d . . .
O4 O 0.2297(8) 0.2364(7) 0.7830(5) 0.0673(15) Uani 1 1 d . . .
C5 C 0.1422(9) 0.1260(7) 0.4661(6) 0.0440(14) Uani 1 1 d . . .
O5 O 0.0609(8) 0.0228(6) 0.4051(6) 0.0673(15) Uani 1 1 d . . .
C6 C 0.5213(8) 0.2673(6) 0.6173(5) 0.0346(12) Uani 1 1 d . A .
O6 O 0.5917(5) 0.2026(5) 0.5448(3) 0.0448(9) Uani 1 1 d . . .
S1 S 0.8221(2) 0.21968(19) 0.74312(15) 0.0401(6) Uani 0.846(7) 1 d P A 1
S1A S 0.6115(10) 0.4069(9) 0.8572(6) 0.035(3) Uiso 0.154(7) 1 d PD A 2
C7 C 0.6442(7) 0.2956(5) 0.7345(4) 0.0342(10) Uani 1 1 d D . .
C8 C 0.6451(9) 0.3660(8) 0.8417(6) 0.0386(14) Uani 0.846(7) 1 d P A 1
H8 H 0.5602 0.4112 0.8528 0.046 Uiso 0.846(7) 1 calc PR A 1
C8A C 0.786(3) 0.251(3) 0.7723(11) 0.031(8) Uiso 0.154(7) 1 d PD A 2
H8A H 0.8207 0.1938 0.7165 0.037 Uiso 0.154(7) 1 calc PR A 2
C9 C 0.7865(7) 0.3663(5) 0.9377(5) 0.0404(12) Uani 1 1 d D . .
C10 C 0.8281(9) 0.4260(6) 1.0597(5) 0.0502(14) Uani 1 1 d . A .
H10 H 0.7577 0.4755 1.0896 0.060 Uiso 1 1 calc R . .
C11 C 0.9718(11) 0.4103(7) 1.1327(6) 0.0577(19) Uani 1 1 d . . .
H11 H 1.0032 0.4546 1.2127 0.069 Uiso 1 1 calc R A .
C12 C 1.0756(8) 0.3267(6) 1.0881(5) 0.0513(15) Uani 1 1 d . A .
H12 H 1.1728 0.3160 1.1390 0.062 Uiso 1 1 calc R . .
C13 C 1.0305(8) 0.2618(7) 0.9689(6) 0.0469(14) Uani 1 1 d . . .
H13 H 1.0932 0.2033 0.9390 0.056 Uiso 1 1 calc R A .
C14 C 0.8882(7) 0.2856(6) 0.8937(5) 0.0396(12) Uani 1 1 d D A .
C15 C 0.5816(10) 0.1760(8) 0.9972(7) 0.0549(17) Uani 1 1 d . . .
O15 O 0.4428(7) 0.1581(7) 0.9851(6) 0.0860(18) Uani 1 1 d . . .
C16 C 0.8568(10) 0.1501(9) 1.1363(7) 0.067(2) Uani 1 1 d . . .
O16 O 0.8873(12) 0.1157(10) 1.2110(7) 0.117(3) Uani 1 1 d . . .
C17 C 0.7724(9) 0.0308(6) 0.9124(6) 0.0521(15) Uani 1 1 d . . .
O17 O 0.7489(9) -0.0782(6) 0.8493(6) 0.0810(19) Uani 1 1 d . . .
C18 C 0.5101(9) 0.1551(8) 0.4185(5) 0.0584(17) Uani 1 1 d . . .
H18A H 0.5047 0.2312 0.3951 0.070 Uiso 1 1 calc R . .
H18B H 0.3947 0.1025 0.3924 0.070 Uiso 1 1 calc R . .
C19 C 0.6148(10) 0.0700(8) 0.3667(6) 0.0603(17) Uani 1 1 d . . .
H19A H 0.7290 0.1227 0.3938 0.090 Uiso 1 1 calc R . .
H19B H 0.5652 0.0380 0.2833 0.090 Uiso 1 1 calc R . .
H19C H 0.6177 -0.0057 0.3894 0.090 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'
S S 0.1246 0.1234 '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'
W W -0.8490 6.8722 '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
C1 W1 C3 88.7(3) . . ?
C1 W1 C4 89.1(3) . . ?
C3 W1 C4 92.5(3) . . ?
C1 W1 C5 86.4(3) . . ?
C3 W1 C5 175.1(2) . . ?
C4 W1 C5 87.9(3) . . ?
C1 W1 C2 88.0(3) . . ?
C3 W1 C2 88.0(3) . . ?
C4 W1 C2 177.0(2) . . ?
C5 W1 C2 91.4(3) . . ?
C1 W1 C6 177.4(2) . . ?
C3 W1 C6 91.3(3) . . ?
C4 W1 C6 88.3(3) . . ?
C5 W1 C6 93.6(3) . . ?
C2 W1 C6 94.7(3) . . ?
C16 Cr1 C17 89.1(4) . . ?
C16 Cr1 C15 88.2(3) . . ?
C17 Cr1 C15 88.8(3) . . ?
C16 Cr1 C11 91.1(3) . . ?
C17 Cr1 C11 153.6(3) . . ?
C15 Cr1 C11 117.6(4) . . ?
C16 Cr1 C12 90.2(3) . . ?
C17 Cr1 C12 115.5(3) . . ?
C15 Cr1 C12 155.6(3) . . ?
C11 Cr1 C12 38.1(3) . . ?
C16 Cr1 C10 116.9(3) . . ?
C17 Cr1 C10 154.0(3) . . ?
C15 Cr1 C10 92.0(3) . . ?
C11 Cr1 C10 36.1(3) . . ?
C12 Cr1 C10 67.2(3) . . ?
C16 Cr1 C13 116.0(3) . . ?
C17 Cr1 C13 89.0(3) . . ?
C15 Cr1 C13 155.7(3) . . ?
C11 Cr1 C13 67.3(3) . . ?
C12 Cr1 C13 36.7(3) . . ?
C10 Cr1 C13 79.7(3) . . ?
C16 Cr1 C14 152.8(3) . . ?
C17 Cr1 C14 90.8(3) . . ?
C15 Cr1 C14 119.0(3) . . ?
C11 Cr1 C14 77.3(2) . . ?
C12 Cr1 C14 65.5(2) . . ?
C10 Cr1 C14 66.2(2) . . ?
C13 Cr1 C14 36.8(2) . . ?
C16 Cr1 C9 153.9(3) . . ?
C17 Cr1 C9 116.9(2) . . ?
C15 Cr1 C9 93.2(3) . . ?
C11 Cr1 C9 65.2(2) . . ?
C12 Cr1 C9 77.9(2) . . ?
C10 Cr1 C9 37.0(2) . . ?
C13 Cr1 C9 66.4(2) . . ?
C14 Cr1 C9 36.1(2) . . ?
O1 C1 W1 178.8(7) . . ?
O2 C2 W1 178.2(7) . . ?
O3 C3 W1 178.6(8) . . ?
O4 C4 W1 177.7(7) . . ?
O5 C5 W1 175.0(6) . . ?
O17 C17 Cr1 179.9(8) . . ?
O15 C15 Cr1 178.5(7) . . ?
O16 C16 Cr1 179.0(8) . . ?
O6 C6 C7 105.5(5) . . ?
O6 C6 W1 130.0(4) . . ?
C7 C6 W1 124.4(4) . . ?
C6 O6 C18 123.2(5) . . ?
C14 S1 C7 89.9(3) . . ?
C9 S1A C7 84.9(4) . . ?
C8 C7 C8A 95.6(8) . . ?
C8 C7 C6 131.8(5) . . ?
C8A C7 C6 132.4(7) . . ?
C8A C7 S1A 108.8(8) . . ?
C6 C7 S1A 118.8(5) . . ?
C8 C7 S1 111.2(5) . . ?
C6 C7 S1 117.0(4) . . ?
C7 C8 C9 115.5(7) . . ?
C7 C8 H8 122.2 . . ?
C9 C8 H8 122.2 . . ?
C7 C8A C14 124.4(12) . . ?
C7 C8A H8A 117.8 . . ?
C14 C8A H8A 117.8 . . ?
C14 C9 C10 119.6(6) . . ?
C14 C9 C8 108.9(6) . . ?
C10 C9 C8 131.4(6) . . ?
C14 C9 S1A 126.2(5) . . ?
C10 C9 S1A 114.2(5) . . ?
C14 C9 Cr1 71.9(3) . . ?
C10 C9 Cr1 69.4(3) . . ?
C8 C9 Cr1 127.8(4) . . ?
S1A C9 Cr1 132.3(5) . . ?
C11 C10 C9 119.5(6) . . ?
C11 C10 Cr1 71.7(4) . . ?
C9 C10 Cr1 73.5(3) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
Cr1 C10 H10 126.3 . . ?
C10 C11 C12 121.1(6) . . ?
C10 C11 Cr1 72.2(4) . . ?
C12 C11 Cr1 71.0(4) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
Cr1 C11 H11 129.9 . . ?
C13 C12 C11 119.7(6) . . ?
C13 C12 Cr1 71.9(4) . . ?
C11 C12 Cr1 70.9(4) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
Cr1 C12 H12 129.3 . . ?
C12 C13 C14 119.0(6) . . ?
C12 C13 Cr1 71.4(4) . . ?
C14 C13 Cr1 73.5(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
Cr1 C13 H13 126.5 . . ?
C9 C14 C13 120.9(5) . . ?
C9 C14 C8A 95.5(8) . . ?
C13 C14 C8A 143.5(8) . . ?
C9 C14 S1 114.4(5) . . ?
C13 C14 S1 124.7(5) . . ?
C9 C14 Cr1 72.0(3) . . ?
C13 C14 Cr1 69.7(3) . . ?
C8A C14 Cr1 125.5(14) . . ?
S1 C14 Cr1 131.2(3) . . ?
O6 C18 C19 107.4(5) . . ?
O6 C18 H18A 110.2 . . ?
C19 C18 H18A 110.2 . . ?
O6 C18 H18B 110.2 . . ?
C19 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
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
W1 C1 2.011(7) . ?
W1 C3 2.037(7) . ?
W1 C4 2.059(8) . ?
W1 C5 2.062(7) . ?
W1 C2 2.073(8) . ?
W1 C6 2.179(6) . ?
Cr1 C16 1.849(7) . ?
Cr1 C17 1.857(7) . ?
Cr1 C15 1.861(8) . ?
Cr1 C11 2.196(7) . ?
Cr1 C12 2.197(6) . ?
Cr1 C10 2.202(6) . ?
Cr1 C13 2.205(6) . ?
Cr1 C14 2.254(5) . ?
Cr1 C9 2.256(5) . ?
C1 O1 1.146(9) . ?
C2 O2 1.108(9) . ?
C3 O3 1.138(10) . ?
C4 O4 1.112(10) . ?
C5 O5 1.121(9) . ?
C17 O17 1.142(9) . ?
C15 O15 1.121(9) . ?
C16 O16 1.128(10) . ?
C6 O6 1.317(8) . ?
C6 C7 1.471(8) . ?
O6 C18 1.459(7) . ?
S1 C14 1.734(6) . ?
S1 C7 1.778(5) . ?
S1A C9 1.725(6) . ?
S1A C7 1.776(5) . ?
C7 C8 1.353(9) . ?
C7 C8A 1.355(9) . ?
C8 C9 1.441(9) . ?
C8 H8 0.9300 . ?
C8A C14 1.449(9) . ?
C8A H8A 0.9300 . ?
C9 C14 1.399(8) . ?
C9 C10 1.417(8) . ?
C10 C11 1.361(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.434(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(9) . ?
C13 H13 0.9300 . ?
C18 C19 1.488(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 W1 C6 O6 -129.4(6) . . . . ?
C4 W1 C6 O6 138.1(6) . . . . ?
C5 W1 C6 O6 50.4(6) . . . . ?
C2 W1 C6 O6 -41.3(6) . . . . ?
C3 W1 C6 C7 53.2(5) . . . . ?
C4 W1 C6 C7 -39.3(5) . . . . ?
C5 W1 C6 C7 -127.0(5) . . . . ?
C2 W1 C6 C7 141.3(5) . . . . ?
C7 C6 O6 C18 179.7(6) . . . . ?
W1 C6 O6 C18 2.0(9) . . . . ?
O6 C6 C7 C8 175.3(6) . . . . ?
W1 C6 C7 C8 -6.7(9) . . . . ?
O6 C6 C7 C8A -12(2) . . . . ?
W1 C6 C7 C8A 166(2) . . . . ?
O6 C6 C7 S1A 169.5(5) . . . . ?
W1 C6 C7 S1A -12.6(7) . . . . ?
O6 C6 C7 S1 -8.2(6) . . . . ?
W1 C6 C7 S1 169.7(3) . . . . ?
C9 S1A C7 C8 14.6(19) . . . . ?
C9 S1A C7 C8A -3.3(16) . . . . ?
C9 S1A C7 C6 175.9(5) . . . . ?
C9 S1A C7 S1 -6.6(6) . . . . ?
C14 S1 C7 C8 0.9(5) . . . . ?
C14 S1 C7 C8A -5(5) . . . . ?
C14 S1 C7 C6 -176.2(4) . . . . ?
C14 S1 C7 S1A 6.2(5) . . . . ?
C8A C7 C8 C9 2.4(16) . . . . ?
C6 C7 C8 C9 177.3(5) . . . . ?
S1A C7 C8 C9 -161(2) . . . . ?
S1 C7 C8 C9 0.7(7) . . . . ?
C8 C7 C8A C14 -2(3) . . . . ?
C6 C7 C8A C14 -176.8(14) . . . . ?
S1A C7 C8A C14 2(3) . . . . ?
S1 C7 C8A C14 172(8) . . . . ?
C7 C8 C9 C14 -2.4(8) . . . . ?
C7 C8 C9 C10 -178.9(6) . . . . ?
C7 C8 C9 S1A 164(2) . . . . ?
C7 C8 C9 Cr1 -83.7(7) . . . . ?
C7 S1A C9 C14 4.8(7) . . . . ?
C7 S1A C9 C10 -177.1(5) . . . . ?
C7 S1A C9 C8 -10.6(14) . . . . ?
C7 S1A C9 Cr1 -93.5(5) . . . . ?
C16 Cr1 C9 C14 129.3(7) . . . . ?
C17 Cr1 C9 C14 -48.0(4) . . . . ?
C15 Cr1 C9 C14 -138.3(4) . . . . ?
C11 Cr1 C9 C14 102.7(4) . . . . ?
C12 Cr1 C9 C14 64.7(4) . . . . ?
C10 Cr1 C9 C14 132.7(5) . . . . ?
C13 Cr1 C9 C14 28.0(4) . . . . ?
C16 Cr1 C9 C10 -3.4(8) . . . . ?
C17 Cr1 C9 C10 179.4(4) . . . . ?
C15 Cr1 C9 C10 89.1(4) . . . . ?
C11 Cr1 C9 C10 -29.9(4) . . . . ?
C12 Cr1 C9 C10 -67.9(4) . . . . ?
C13 Cr1 C9 C10 -104.6(4) . . . . ?
C14 Cr1 C9 C10 -132.7(5) . . . . ?
C16 Cr1 C9 C8 -130.5(8) . . . . ?
C17 Cr1 C9 C8 52.3(7) . . . . ?
C15 Cr1 C9 C8 -38.0(6) . . . . ?
C11 Cr1 C9 C8 -157.0(7) . . . . ?
C12 Cr1 C9 C8 165.0(6) . . . . ?
C10 Cr1 C9 C8 -127.1(7) . . . . ?
C13 Cr1 C9 C8 128.3(6) . . . . ?
C14 Cr1 C9 C8 100.2(7) . . . . ?
C16 Cr1 C9 S1A -108.0(8) . . . . ?
C17 Cr1 C9 S1A 74.8(6) . . . . ?
C15 Cr1 C9 S1A -15.5(5) . . . . ?
C11 Cr1 C9 S1A -134.5(6) . . . . ?
C12 Cr1 C9 S1A -172.5(5) . . . . ?
C10 Cr1 C9 S1A -104.6(6) . . . . ?
C13 Cr1 C9 S1A 150.8(6) . . . . ?
C14 Cr1 C9 S1A 122.8(6) . . . . ?
C14 C9 C10 C11 3.6(9) . . . . ?
C8 C9 C10 C11 179.9(6) . . . . ?
S1A C9 C10 C11 -174.7(6) . . . . ?
Cr1 C9 C10 C11 57.1(5) . . . . ?
C14 C9 C10 Cr1 -53.5(5) . . . . ?
C8 C9 C10 Cr1 122.8(6) . . . . ?
S1A C9 C10 Cr1 128.2(5) . . . . ?
C16 Cr1 C10 C11 48.6(5) . . . . ?
C17 Cr1 C10 C11 -131.0(7) . . . . ?
C15 Cr1 C10 C11 137.6(5) . . . . ?
C12 Cr1 C10 C11 -29.2(4) . . . . ?
C13 Cr1 C10 C11 -65.4(4) . . . . ?
C14 Cr1 C10 C11 -101.4(5) . . . . ?
C9 Cr1 C10 C11 -129.7(6) . . . . ?
C16 Cr1 C10 C9 178.3(4) . . . . ?
C17 Cr1 C10 C9 -1.2(8) . . . . ?
C15 Cr1 C10 C9 -92.7(4) . . . . ?
C11 Cr1 C10 C9 129.7(6) . . . . ?
C12 Cr1 C10 C9 100.5(4) . . . . ?
C13 Cr1 C10 C9 64.3(4) . . . . ?
C14 Cr1 C10 C9 28.3(3) . . . . ?
C9 C10 C11 C12 -4.3(10) . . . . ?
Cr1 C10 C11 C12 53.6(6) . . . . ?
C9 C10 C11 Cr1 -58.0(5) . . . . ?
C16 Cr1 C11 C10 -138.0(5) . . . . ?
C17 Cr1 C11 C10 131.8(6) . . . . ?
C15 Cr1 C11 C10 -49.4(5) . . . . ?
C12 Cr1 C11 C10 133.1(6) . . . . ?
C13 Cr1 C11 C10 104.2(4) . . . . ?
C14 Cr1 C11 C10 66.8(4) . . . . ?
C9 Cr1 C11 C10 30.7(4) . . . . ?
C16 Cr1 C11 C12 88.8(4) . . . . ?
C17 Cr1 C11 C12 -1.3(8) . . . . ?
C15 Cr1 C11 C12 177.4(4) . . . . ?
C10 Cr1 C11 C12 -133.1(6) . . . . ?
C13 Cr1 C11 C12 -29.0(4) . . . . ?
C14 Cr1 C11 C12 -66.3(4) . . . . ?
C9 Cr1 C11 C12 -102.5(4) . . . . ?
C10 C11 C12 C13 0.7(10) . . . . ?
Cr1 C11 C12 C13 54.9(5) . . . . ?
C10 C11 C12 Cr1 -54.2(6) . . . . ?
C16 Cr1 C12 C13 136.8(5) . . . . ?
C17 Cr1 C12 C13 47.7(5) . . . . ?
C15 Cr1 C12 C13 -137.1(7) . . . . ?
C11 Cr1 C12 C13 -131.6(6) . . . . ?
C10 Cr1 C12 C13 -103.8(4) . . . . ?
C14 Cr1 C12 C13 -30.7(4) . . . . ?
C9 Cr1 C12 C13 -66.6(4) . . . . ?
C16 Cr1 C12 C11 -91.6(5) . . . . ?
C17 Cr1 C12 C11 179.3(4) . . . . ?
C15 Cr1 C12 C11 -5.5(9) . . . . ?
C10 Cr1 C12 C11 27.8(4) . . . . ?
C13 Cr1 C12 C11 131.6(6) . . . . ?
C14 Cr1 C12 C11 100.9(4) . . . . ?
C9 Cr1 C12 C11 65.0(4) . . . . ?
C11 C12 C13 C14 3.6(9) . . . . ?
Cr1 C12 C13 C14 58.0(5) . . . . ?
C11 C12 C13 Cr1 -54.4(5) . . . . ?
C16 Cr1 C13 C12 -49.6(5) . . . . ?
C17 Cr1 C13 C12 -138.1(4) . . . . ?
C15 Cr1 C13 C12 137.0(7) . . . . ?
C11 Cr1 C13 C12 30.0(4) . . . . ?
C10 Cr1 C13 C12 65.5(4) . . . . ?
C14 Cr1 C13 C12 129.3(6) . . . . ?
C9 Cr1 C13 C12 101.8(4) . . . . ?
C16 Cr1 C13 C14 -178.9(4) . . . . ?
C17 Cr1 C13 C14 92.6(4) . . . . ?
C15 Cr1 C13 C14 7.7(9) . . . . ?
C11 Cr1 C13 C14 -99.3(4) . . . . ?
C12 Cr1 C13 C14 -129.3(6) . . . . ?
C10 Cr1 C13 C14 -63.8(4) . . . . ?
C9 Cr1 C13 C14 -27.5(3) . . . . ?
C10 C9 C14 C13 0.7(8) . . . . ?
C8 C9 C14 C13 -176.3(5) . . . . ?
S1A C9 C14 C13 178.7(6) . . . . ?
Cr1 C9 C14 C13 -51.7(5) . . . . ?
C10 C9 C14 C8A 177.9(14) . . . . ?
C8 C9 C14 C8A 0.9(15) . . . . ?
S1A C9 C14 C8A -4.0(16) . . . . ?
Cr1 C9 C14 C8A 125.6(14) . . . . ?
C10 C9 C14 S1 -179.9(4) . . . . ?
C8 C9 C14 S1 3.1(6) . . . . ?
S1A C9 C14 S1 -1.8(8) . . . . ?
Cr1 C9 C14 S1 127.8(4) . . . . ?
C10 C9 C14 Cr1 52.3(5) . . . . ?
C8 C9 C14 Cr1 -124.7(5) . . . . ?
S1A C9 C14 Cr1 -129.6(6) . . . . ?
C12 C13 C14 C9 -4.3(9) . . . . ?
Cr1 C13 C14 C9 52.7(5) . . . . ?
C12 C13 C14 C8A -180(2) . . . . ?
Cr1 C13 C14 C8A -123(2) . . . . ?
C12 C13 C14 S1 176.4(4) . . . . ?
Cr1 C13 C14 S1 -126.7(4) . . . . ?
C12 C13 C14 Cr1 -57.0(5) . . . . ?
C7 C8A C14 C9 1(3) . . . . ?
C7 C8A C14 C13 176.7(11) . . . . ?
C7 C8A C14 S1 -173(7) . . . . ?
C7 C8A C14 Cr1 72(3) . . . . ?
C7 S1 C14 C9 -2.4(4) . . . . ?
C7 S1 C14 C13 177.0(5) . . . . ?
C7 S1 C14 C8A 4(4) . . . . ?
C7 S1 C14 Cr1 84.5(4) . . . . ?
C16 Cr1 C14 C9 -131.9(7) . . . . ?
C17 Cr1 C14 C9 138.5(4) . . . . ?
C15 Cr1 C14 C9 49.5(5) . . . . ?
C11 Cr1 C14 C9 -65.2(4) . . . . ?
C12 Cr1 C14 C9 -103.6(4) . . . . ?
C10 Cr1 C14 C9 -29.0(4) . . . . ?
C13 Cr1 C14 C9 -134.1(5) . . . . ?
C16 Cr1 C14 C13 2.2(9) . . . . ?
C17 Cr1 C14 C13 -87.3(4) . . . . ?
C15 Cr1 C14 C13 -176.4(4) . . . . ?
C11 Cr1 C14 C13 68.9(4) . . . . ?
C12 Cr1 C14 C13 30.5(4) . . . . ?
C10 Cr1 C14 C13 105.2(4) . . . . ?
C9 Cr1 C14 C13 134.1(5) . . . . ?
C16 Cr1 C14 C8A 144.3(11) . . . . ?
C17 Cr1 C14 C8A 54.8(10) . . . . ?
C15 Cr1 C14 C8A -34.3(10) . . . . ?
C11 Cr1 C14 C8A -149.0(10) . . . . ?
C12 Cr1 C14 C8A 172.7(10) . . . . ?
C10 Cr1 C14 C8A -112.7(10) . . . . ?
C13 Cr1 C14 C8A 142.1(10) . . . . ?
C9 Cr1 C14 C8A -83.7(10) . . . . ?
C16 Cr1 C14 S1 121.0(7) . . . . ?
C17 Cr1 C14 S1 31.5(5) . . . . ?
C15 Cr1 C14 S1 -57.6(6) . . . . ?
C11 Cr1 C14 S1 -172.3(5) . . . . ?
C12 Cr1 C14 S1 149.3(5) . . . . ?
C10 Cr1 C14 S1 -136.0(5) . . . . ?
C13 Cr1 C14 S1 118.8(6) . . . . ?
C9 Cr1 C14 S1 -107.1(6) . . . . ?
C6 O6 C18 C19 -171.6(6) . . . . ?
