#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:45:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180154 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/50/7105092.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_7105092
loop_
_publ_author_name
'Eric A. Allart'
'Steven D. R. Christie'
'Gareth J. Pritchard'
'Mark R. J. Elsegood'
_publ_section_title
;
 Preparation of highly substituted tetrahydropyrans via a metal
 assisted dipolar cycloaddition reaction
;
_journal_name_full               'Chem. Commun.'
_journal_page_first              7339
_journal_page_last               7341
_journal_paper_doi               10.1039/b917332c
_journal_year                    2009
_chemical_formula_moiety         'C30 H24 Co2 O11, C H2 Cl2'
_chemical_formula_sum            'C31 H26 Cl2 Co2 O11'
_chemical_formula_weight         763.28
_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                109.6525(19)
_cell_angle_beta                 91.9541(19)
_cell_angle_gamma                104.8855(19)
_cell_formula_units_Z            2
_cell_length_a                   9.2516(12)
_cell_length_b                   13.8248(19)
_cell_length_c                   14.0220(19)
_cell_measurement_reflns_used    3436
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      2.41
_cell_volume                     1617.9(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12711
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.249
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.322
_refine_diff_density_min         -1.730
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5678
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1371P)²+6.2845P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2160
_refine_ls_wR_factor_ref         0.2425
_reflns_number_gt                4097
_reflns_number_total             5678
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b917332c.txt
_cod_data_source_block           10.CH2Cl2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105092
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
Co1 Co 0.18838(9) 0.67549(7) 0.18591(6) 0.0320(3) Uani 1 1 d . . .
Co2 Co -0.01537(9) 0.61398(8) 0.27873(7) 0.0341(3) Uani 1 1 d . . .
C1 C 0.1720(7) 0.7313(6) 0.3327(5) 0.0360(15) Uani 1 1 d . . .
C2 C 0.2006(7) 0.6364(6) 0.3071(5) 0.0324(14) Uani 1 1 d . . .
C3 C 0.2122(7) 0.8389(6) 0.4118(5) 0.0369(16) Uani 1 1 d . . .
C4 C 0.1548(16) 0.9171(9) 0.4070(9) 0.116(6) Uani 1 1 d . . .
H4 H 0.0862 0.9034 0.3489 0.139 Uiso 1 1 calc R . .
C5 C 0.1924(18) 1.0176(10) 0.4841(9) 0.120(6) Uani 1 1 d . . .
H5 H 0.1474 1.0700 0.4776 0.144 Uiso 1 1 calc R . .
C6 C 0.2885(10) 1.0420(7) 0.5657(7) 0.060(2) Uani 1 1 d . . .
H6 H 0.3166 1.1116 0.6168 0.072 Uiso 1 1 calc R . .
C7 C 0.3465(15) 0.9628(8) 0.5739(9) 0.095(4) Uani 1 1 d . . .
H7 H 0.4136 0.9774 0.6331 0.114 Uiso 1 1 calc R . .
C8 C 0.3099(13) 0.8620(8) 0.4981(7) 0.075(3) Uani 1 1 d . . .
H8 H 0.3522 0.8088 0.5056 0.090 Uiso 1 1 calc R . .
C9 C 0.2894(7) 0.5765(6) 0.3428(5) 0.0348(15) Uani 1 1 d . . .
H9 H 0.2769 0.5868 0.4158 0.042 Uiso 1 1 calc R . .
C10 C 0.4569(7) 0.6137(7) 0.3345(6) 0.0470(19) Uani 1 1 d . . .
H10A H 0.5020 0.6867 0.3854 0.056 Uiso 1 1 calc R . .
H10B H 0.4697 0.6166 0.2656 0.056 Uiso 1 1 calc R . .
C11 C 0.5384(8) 0.5363(7) 0.3534(6) 0.050(2) Uani 1 1 d . . .
H11A H 0.6417 0.5540 0.3349 0.061 Uiso 1 1 calc R . .
H11B H 0.5475 0.5480 0.4273 0.061 Uiso 1 1 calc R . .
C12 C 0.4590(8) 0.4175(7) 0.2933(5) 0.0440(19) Uani 1 1 d . A .
C13 C 0.2905(7) 0.3964(6) 0.3159(5) 0.0369(16) Uani 1 1 d . . .
H13 H 0.2923 0.4196 0.3917 0.044 Uiso 1 1 calc R . .
O1 O 0.2260(5) 0.4656(4) 0.2820(3) 0.0346(10) Uani 1 1 d . . .
C14 C 0.5415(8) 0.3548(7) 0.3354(5) 0.0455(19) Uani 1 1 d D . .
O2 O 0.5056(6) 0.3219(5) 0.4030(4) 0.0518(14) Uani 1 1 d D . .
O3 O 0.6663(6) 0.3498(6) 0.2939(5) 0.0672(19) Uani 1 1 d D . .
C15 C 0.7610(12) 0.2957(11) 0.3297(9) 0.088(4) Uani 1 1 d D . .
H15A H 0.8063 0.3388 0.4005 0.132 Uiso 1 1 calc R . .
H15B H 0.8410 0.2868 0.2863 0.132 Uiso 1 1 calc R . .
H15C H 0.6991 0.2252 0.3264 0.132 Uiso 1 1 calc R . .
C16 C 0.4732(10) 0.3927(8) 0.1831(6) 0.073(2) Uani 1 1 d DU . .
O4 O 0.5356(16) 0.4637(11) 0.1516(9) 0.075(4) Uani 0.661(18) 1 d PDU A 1
O5 O 0.413(2) 0.2920(12) 0.1231(12) 0.085(4) Uani 0.661(18) 1 d PDU A 1
C17 C 0.4429(18) 0.2758(16) 0.0190(10) 0.088(6) Uani 0.661(18) 1 d PDU A 1
H17A H 0.3945 0.2010 -0.0244 0.132 Uiso 0.661(18) 1 calc PR A 1
H17B H 0.5520 0.2924 0.0169 0.132 Uiso 0.661(18) 1 calc PR A 1
H17C H 0.4024 0.3230 -0.0060 0.132 Uiso 0.661(18) 1 calc PR A 1
O4X O 0.449(3) 0.2933(17) 0.139(2) 0.059(5) Uani 0.339(18) 1 d PDU A 2
O5X O 0.487(3) 0.448(2) 0.1242(15) 0.079(5) Uani 0.339(18) 1 d PDU A 2
C17X C 0.477(3) 0.381(2) 0.0171(14) 0.055(6) Uani 0.339(18) 1 d PDU A 2
H17D H 0.4925 0.4270 -0.0245 0.083 Uiso 0.339(18) 1 calc PR A 2
H17E H 0.3765 0.3294 -0.0054 0.083 Uiso 0.339(18) 1 calc PR A 2
H17F H 0.5540 0.3435 0.0091 0.083 Uiso 0.339(18) 1 calc PR A 2
C18 C 0.1831(8) 0.2854(6) 0.2698(5) 0.0382(16) Uani 1 1 d . . .
C19 C 0.1453(9) 0.2225(7) 0.3298(6) 0.0505(19) Uani 1 1 d . . .
H19 H 0.1942 0.2477 0.3978 0.061 Uiso 1 1 calc R . .
C20 C 0.0388(10) 0.1250(7) 0.2921(7) 0.059(2) Uani 1 1 d . . .
H20 H 0.0155 0.0836 0.3346 0.071 Uiso 1 1 calc R . .
C21 C -0.0358(9) 0.0850(6) 0.1938(7) 0.053(2) Uani 1 1 d . . .
C22 C 0.0013(8) 0.1477(7) 0.1336(6) 0.0480(19) Uani 1 1 d . . .
H22 H -0.0475 0.1220 0.0654 0.058 Uiso 1 1 calc R . .
C23 C 0.1082(8) 0.2468(7) 0.1716(6) 0.0454(18) Uani 1 1 d . . .
H23 H 0.1304 0.2888 0.1297 0.054 Uiso 1 1 calc R . .
C24 C -0.1564(12) -0.0242(7) 0.1510(9) 0.074(3) Uani 1 1 d . . .
H24A H -0.2536 -0.0138 0.1340 0.111 Uiso 1 1 calc R . .
H24B H -0.1655 -0.0584 0.2023 0.111 Uiso 1 1 calc R . .
H24C H -0.1269 -0.0701 0.0893 0.111 Uiso 1 1 calc R . .
C25 C 0.1911(8) 0.5493(6) 0.0887(5) 0.0376(16) Uani 1 1 d . . .
O25 O 0.1931(7) 0.4706(5) 0.0299(4) 0.0537(14) Uani 1 1 d . . .
C26 C 0.0848(8) 0.7361(6) 0.1205(6) 0.0440(17) Uani 1 1 d . . .
O26 O 0.0160(7) 0.7702(5) 0.0796(5) 0.0659(17) Uani 1 1 d . . .
C27 C 0.3747(8) 0.7601(6) 0.1951(5) 0.0370(15) Uani 1 1 d . . .
O27 O 0.4944(6) 0.8140(5) 0.2050(4) 0.0530(14) Uani 1 1 d . . .
C28 C -0.1497(8) 0.6819(7) 0.2557(6) 0.0470(19) Uani 1 1 d . . .
O28 O -0.2303(6) 0.7269(6) 0.2411(6) 0.0698(18) Uani 1 1 d . . .
C29 C -0.0860(7) 0.4785(6) 0.1870(5) 0.0386(16) Uani 1 1 d . . .
O29 O -0.1274(6) 0.3945(5) 0.1273(4) 0.0512(13) Uani 1 1 d . . .
C30 C -0.0631(7) 0.5901(7) 0.3927(6) 0.0439(18) Uani 1 1 d . . .
O30 O -0.0860(6) 0.5746(6) 0.4663(4) 0.0621(17) Uani 1 1 d . . .
Cl1 Cl 0.3630(7) -0.1032(5) 0.0165(6) 0.185(2) Uani 1 1 d DU . .
C31 C 0.2705(17) -0.0307(10) 0.1105(11) 0.128(6) Uani 0.668(8) 1 d PDU B 1
H31A H 0.1769 -0.0810 0.1170 0.154 Uiso 0.668(8) 1 calc PR B 1
H31B H 0.2408 0.0222 0.0870 0.154 Uiso 0.668(8) 1 calc PR B 1
Cl2 Cl 0.3813(9) 0.0393(6) 0.2356(8) 0.198(5) Uani 0.668(8) 1 d PDU B 1
C31X C 0.359(3) 0.0255(13) 0.106(2) 0.132(8) Uani 0.332(8) 1 d PDU B 2
H31C H 0.3061 0.0174 0.1639 0.158 Uiso 0.332(8) 1 calc PR B 2
H31D H 0.3089 0.0627 0.0717 0.158 Uiso 0.332(8) 1 calc PR B 2
Cl2X Cl 0.5575(11) 0.0974(8) 0.1475(12) 0.131(5) Uani 0.332(8) 1 d PDU . 2
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
C27 Co1 C25 102.7(3) . . ?
C27 Co1 C26 98.6(3) . . ?
C25 Co1 C26 105.1(3) . . ?
C27 Co1 C2 102.5(3) . . ?
C25 Co1 C2 99.1(3) . . ?
C26 Co1 C2 143.3(3) . . ?
C27 Co1 C1 95.7(3) . . ?
C25 Co1 C1 138.3(3) . . ?
C26 Co1 C1 108.7(3) . . ?
C2 Co1 C1 39.9(3) . . ?
C27 Co1 Co2 146.6(2) . . ?
C25 Co1 Co2 101.5(2) . . ?
C26 Co1 Co2 97.0(2) . . ?
C2 Co1 Co2 50.74(17) . . ?
C1 Co1 Co2 51.1(2) . . ?
C30 Co2 C29 99.5(3) . . ?
C30 Co2 C28 103.4(3) . . ?
C29 Co2 C28 104.6(3) . . ?
C30 Co2 C2 96.1(3) . . ?
C29 Co2 C2 104.8(3) . . ?
C28 Co2 C2 141.1(3) . . ?
C30 Co2 C1 100.4(3) . . ?
C29 Co2 C1 141.1(3) . . ?
C28 Co2 C1 102.8(3) . . ?
C2 Co2 C1 40.0(3) . . ?
C30 Co2 Co1 146.4(2) . . ?
C29 Co2 Co1 96.4(2) . . ?
C28 Co2 Co1 100.8(2) . . ?
C2 Co2 Co1 51.1(2) . . ?
C1 Co2 Co1 51.28(19) . . ?
C2 C1 C3 142.7(6) . . ?
C2 C1 Co2 69.4(4) . . ?
C3 C1 Co2 134.5(5) . . ?
C2 C1 Co1 69.7(4) . . ?
C3 C1 Co1 134.4(5) . . ?
Co2 C1 Co1 77.6(3) . . ?
C1 C2 C9 142.8(6) . . ?
C1 C2 Co2 70.6(4) . . ?
C9 C2 Co2 132.5(5) . . ?
C1 C2 Co1 70.5(4) . . ?
C9 C2 Co1 134.6(5) . . ?
Co2 C2 Co1 78.2(2) . . ?
C4 C3 C8 116.8(8) . . ?
C4 C3 C1 123.5(7) . . ?
C8 C3 C1 119.7(7) . . ?
C3 C4 C5 122.3(9) . . ?
C6 C5 C4 121.7(10) . . ?
C5 C6 C7 117.3(9) . . ?
C6 C7 C8 121.8(9) . . ?
C3 C8 C7 120.1(9) . . ?
O1 C9 C2 106.7(5) . . ?
O1 C9 C10 111.0(6) . . ?
C2 C9 C10 112.5(6) . . ?
C9 C10 C11 110.3(6) . . ?
C12 C11 C10 114.2(6) . . ?
C16 C12 C14 109.7(6) . . ?
C16 C12 C11 109.9(7) . . ?
C14 C12 C11 105.9(6) . . ?
C16 C12 C13 113.2(6) . . ?
C14 C12 C13 111.1(6) . . ?
C11 C12 C13 106.8(6) . . ?
O1 C13 C18 106.8(5) . . ?
O1 C13 C12 107.2(5) . . ?
C18 C13 C12 119.9(6) . . ?
C9 O1 C13 112.8(5) . . ?
O2 C14 O3 123.9(7) . . ?
O2 C14 C12 125.3(6) . . ?
O3 C14 C12 110.5(6) . . ?
C14 O3 C15 116.9(7) . . ?
O4 C16 O4X 127.5(17) . . ?
O4X C16 O5X 116.1(15) . . ?
O4 C16 O5 123.4(12) . . ?
O5X C16 O5 106.0(16) . . ?
O4 C16 C12 120.6(11) . . ?
O4X C16 C12 109.5(15) . . ?
O5X C16 C12 133.9(13) . . ?
O5 C16 C12 115.9(11) . . ?
C16 O5 C17 111.0(15) . . ?
C16 O5X C17X 112.1(18) . . ?
C23 C18 C19 117.9(8) . . ?
C23 C18 C13 121.9(7) . . ?
C19 C18 C13 119.9(7) . . ?
C20 C19 C18 121.0(8) . . ?
C19 C20 C21 121.7(8) . . ?
C20 C21 C22 117.6(8) . . ?
C20 C21 C24 122.0(8) . . ?
C22 C21 C24 120.3(8) . . ?
C23 C22 C21 120.9(8) . . ?
C18 C23 C22 120.9(8) . . ?
O25 C25 Co1 178.7(6) . . ?
O26 C26 Co1 177.3(8) . . ?
O27 C27 Co1 177.1(6) . . ?
O28 C28 Co2 177.9(7) . . ?
O29 C29 Co2 177.7(7) . . ?
O30 C30 Co2 176.3(6) . . ?
C31 Cl1 Cl2X 136.0(7) . 2_655 ?
C31X Cl1 Cl2X 113.7(12) . 2_655 ?
Cl1 C31 Cl2 114.8(8) . . ?
Cl1 C31X Cl2X 103.4(13) . . ?
C31X Cl2X Cl1 99.5(14) . 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
Co1 C27 1.790(8) . ?
Co1 C25 1.824(7) . ?
Co1 C26 1.825(8) . ?
Co1 C2 1.957(7) . ?
Co1 C1 1.966(7) . ?
Co1 Co2 2.4614(13) . ?
Co2 C30 1.784(8) . ?
Co2 C29 1.812(8) . ?
Co2 C28 1.819(8) . ?
Co2 C2 1.947(6) . ?
Co2 C1 1.962(7) . ?
C1 C2 1.338(10) . ?
C1 C3 1.469(10) . ?
C2 C9 1.487(9) . ?
C3 C4 1.340(12) . ?
C3 C8 1.378(11) . ?
C4 C5 1.392(14) . ?
C5 C6 1.316(14) . ?
C6 C7 1.373(14) . ?
C7 C8 1.387(14) . ?
C9 O1 1.430(8) . ?
C9 C10 1.525(9) . ?
C10 C11 1.541(10) . ?
C11 C12 1.535(12) . ?
C12 C16 1.485(10) . ?
C12 C14 1.528(10) . ?
C12 C13 1.574(9) . ?
C13 O1 1.442(8) . ?
C13 C18 1.505(11) . ?
C14 O2 1.204(9) . ?
C14 O3 1.318(8) . ?
O3 C15 1.462(9) . ?
C16 O4 1.229(14) . ?
C16 O4X 1.256(18) . ?
C16 O5X 1.290(17) . ?
C16 O5 1.318(16) . ?
O5 C17 1.448(17) . ?
O5X C17X 1.459(19) . ?
C18 C23 1.383(10) . ?
C18 C19 1.393(11) . ?
C19 C20 1.368(12) . ?
C20 C21 1.381(12) . ?
C21 C22 1.393(12) . ?
C21 C24 1.538(12) . ?
C22 C23 1.385(11) . ?
C25 O25 1.128(8) . ?
C26 O26 1.126(9) . ?
C27 O27 1.139(8) . ?
C28 O28 1.140(9) . ?
C29 O29 1.136(9) . ?
C30 O30 1.139(9) . ?
Cl1 C31 1.761(13) . ?
Cl1 C31X 1.807(18) . ?
Cl1 Cl2X 2.459(17) 2_655 ?
C31 Cl2 1.814(13) . ?
C31X Cl2X 1.816(18) . ?
Cl2X Cl1 2.459(17) 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
C27 Co1 Co2 C30 -28.9(6) . . . . ?
C25 Co1 Co2 C30 106.7(5) . . . . ?
C26 Co1 Co2 C30 -146.3(5) . . . . ?
C2 Co1 Co2 C30 14.2(5) . . . . ?
C1 Co1 Co2 C30 -37.9(5) . . . . ?
C27 Co1 Co2 C29 -147.0(5) . . . . ?
C25 Co1 Co2 C29 -11.5(3) . . . . ?
C26 Co1 Co2 C29 95.6(3) . . . . ?
C2 Co1 Co2 C29 -103.9(3) . . . . ?
C1 Co1 Co2 C29 -156.0(3) . . . . ?
C27 Co1 Co2 C28 106.7(5) . . . . ?
C25 Co1 Co2 C28 -117.7(3) . . . . ?
C26 Co1 Co2 C28 -10.7(4) . . . . ?
C2 Co1 Co2 C28 149.9(4) . . . . ?
C1 Co1 Co2 C28 97.8(4) . . . . ?
C27 Co1 Co2 C2 -43.1(5) . . . . ?
C25 Co1 Co2 C2 92.4(3) . . . . ?
C26 Co1 Co2 C2 -160.5(4) . . . . ?
C1 Co1 Co2 C2 -52.1(4) . . . . ?
C27 Co1 Co2 C1 9.0(5) . . . . ?
C25 Co1 Co2 C1 144.5(3) . . . . ?
C26 Co1 Co2 C1 -108.4(4) . . . . ?
C2 Co1 Co2 C1 52.1(4) . . . . ?
C30 Co2 C1 C2 87.1(4) . . . . ?
C29 Co2 C1 C2 -32.6(7) . . . . ?
C28 Co2 C1 C2 -166.4(4) . . . . ?
Co1 Co2 C1 C2 -72.7(4) . . . . ?
C30 Co2 C1 C3 -58.1(7) . . . . ?
C29 Co2 C1 C3 -177.9(6) . . . . ?
C28 Co2 C1 C3 48.3(8) . . . . ?
C2 Co2 C1 C3 -145.3(9) . . . . ?
Co1 Co2 C1 C3 142.0(8) . . . . ?
C30 Co2 C1 Co1 159.8(3) . . . . ?
C29 Co2 C1 Co1 40.1(5) . . . . ?
C28 Co2 C1 Co1 -93.7(3) . . . . ?
C2 Co2 C1 Co1 72.7(4) . . . . ?
C27 Co1 C1 C2 -102.7(4) . . . . ?
C25 Co1 C1 C2 13.7(6) . . . . ?
C26 Co1 C1 C2 156.2(4) . . . . ?
Co2 Co1 C1 C2 72.4(4) . . . . ?
C27 Co1 C1 C3 42.9(7) . . . . ?
C25 Co1 C1 C3 159.2(6) . . . . ?
C26 Co1 C1 C3 -58.2(7) . . . . ?
C2 Co1 C1 C3 145.6(8) . . . . ?
Co2 Co1 C1 C3 -142.1(7) . . . . ?
C27 Co1 C1 Co2 -175.0(3) . . . . ?
C25 Co1 C1 Co2 -58.7(4) . . . . ?
C26 Co1 C1 Co2 83.8(3) . . . . ?
C2 Co1 C1 Co2 -72.4(4) . . . . ?
C3 C1 C2 C9 1.7(17) . . . . ?
Co2 C1 C2 C9 -136.1(10) . . . . ?
Co1 C1 C2 C9 139.9(10) . . . . ?
C3 C1 C2 Co2 137.8(10) . . . . ?
Co1 C1 C2 Co2 -83.95(19) . . . . ?
C3 C1 C2 Co1 -138.2(10) . . . . ?
Co2 C1 C2 Co1 83.95(19) . . . . ?
C30 Co2 C2 C1 -98.9(5) . . . . ?
C29 Co2 C2 C1 159.5(4) . . . . ?
C28 Co2 C2 C1 21.4(7) . . . . ?
Co1 Co2 C2 C1 73.2(4) . . . . ?
C30 Co2 C2 C9 46.4(7) . . . . ?
C29 Co2 C2 C9 -55.2(7) . . . . ?
C28 Co2 C2 C9 166.8(6) . . . . ?
C1 Co2 C2 C9 145.3(8) . . . . ?
Co1 Co2 C2 C9 -141.4(7) . . . . ?
C30 Co2 C2 Co1 -172.1(3) . . . . ?
C29 Co2 C2 Co1 86.3(3) . . . . ?
C28 Co2 C2 Co1 -51.8(5) . . . . ?
C1 Co2 C2 Co1 -73.2(4) . . . . ?
C27 Co1 C2 C1 83.9(4) . . . . ?
C25 Co1 C2 C1 -170.8(4) . . . . ?
C26 Co1 C2 C1 -39.8(7) . . . . ?
Co2 Co1 C2 C1 -73.4(4) . . . . ?
C27 Co1 C2 C9 -62.9(7) . . . . ?
C25 Co1 C2 C9 42.3(7) . . . . ?
C26 Co1 C2 C9 173.4(6) . . . . ?
C1 Co1 C2 C9 -146.8(9) . . . . ?
Co2 Co1 C2 C9 139.8(8) . . . . ?
C27 Co1 C2 Co2 157.3(3) . . . . ?
C25 Co1 C2 Co2 -97.4(3) . . . . ?
C26 Co1 C2 Co2 33.6(6) . . . . ?
C1 Co1 C2 Co2 73.4(4) . . . . ?
C2 C1 C3 C4 178.8(12) . . . . ?
Co2 C1 C3 C4 -62.9(13) . . . . ?
Co1 C1 C3 C4 59.8(13) . . . . ?
C2 C1 C3 C8 -3.4(14) . . . . ?
Co2 C1 C3 C8 114.9(9) . . . . ?
Co1 C1 C3 C8 -122.4(8) . . . . ?
C8 C3 C4 C5 1(2) . . . . ?
C1 C3 C4 C5 178.6(13) . . . . ?
C3 C4 C5 C6 1(3) . . . . ?
C4 C5 C6 C7 -2(2) . . . . ?
C5 C6 C7 C8 2(2) . . . . ?
C4 C3 C8 C7 -1.1(17) . . . . ?
C1 C3 C8 C7 -179.0(10) . . . . ?
C6 C7 C8 C3 0(2) . . . . ?
C1 C2 C9 O1 164.7(9) . . . . ?
Co2 C2 C9 O1 47.2(8) . . . . ?
Co1 C2 C9 O1 -73.7(8) . . . . ?
C1 C2 C9 C10 -73.3(11) . . . . ?
Co2 C2 C9 C10 169.2(5) . . . . ?
Co1 C2 C9 C10 48.2(9) . . . . ?
O1 C9 C10 C11 -50.2(8) . . . . ?
C2 C9 C10 C11 -169.7(6) . . . . ?
C9 C10 C11 C12 47.9(9) . . . . ?
C10 C11 C12 C16 70.7(8) . . . . ?
C10 C11 C12 C14 -170.9(6) . . . . ?
C10 C11 C12 C13 -52.4(8) . . . . ?
C16 C12 C13 O1 -61.2(9) . . . . ?
C14 C12 C13 O1 174.9(6) . . . . ?
C11 C12 C13 O1 59.9(7) . . . . ?
C16 C12 C13 C18 60.6(9) . . . . ?
C14 C12 C13 C18 -63.3(8) . . . . ?
C11 C12 C13 C18 -178.4(6) . . . . ?
C2 C9 O1 C13 -173.5(5) . . . . ?
C10 C9 O1 C13 63.6(7) . . . . ?
C18 C13 O1 C9 162.0(5) . . . . ?
C12 C13 O1 C9 -68.3(7) . . . . ?
C16 C12 C14 O2 -148.2(9) . . . . ?
C11 C12 C14 O2 93.3(9) . . . . ?
C13 C12 C14 O2 -22.3(11) . . . . ?
C16 C12 C14 O3 37.5(10) . . . . ?
C11 C12 C14 O3 -81.0(8) . . . . ?
C13 C12 C14 O3 163.3(7) . . . . ?
O2 C14 O3 C15 3.2(14) . . . . ?
C12 C14 O3 C15 177.7(8) . . . . ?
C14 C12 C16 O4 -118.9(11) . . . . ?
C11 C12 C16 O4 -2.9(11) . . . . ?
C13 C12 C16 O4 116.4(11) . . . . ?
C14 C12 C16 O4X 44.7(17) . . . . ?
C11 C12 C16 O4X 160.7(16) . . . . ?
C13 C12 C16 O4X -80.0(16) . . . . ?
C14 C12 C16 O5X -144.6(19) . . . . ?
C11 C12 C16 O5X -29(2) . . . . ?
C13 C12 C16 O5X 91(2) . . . . ?
C14 C12 C16 O5 62.2(13) . . . . ?
C11 C12 C16 O5 178.2(11) . . . . ?
C13 C12 C16 O5 -62.5(13) . . . . ?
O4 C16 O5 C17 5(2) . . . . ?
O4X C16 O5 C17 -104(8) . . . . ?
O5X C16 O5 C17 24(2) . . . . ?
C12 C16 O5 C17 -175.9(12) . . . . ?
O4 C16 O5X C17X 122(5) . . . . ?
O4X C16 O5X C17X -2(3) . . . . ?
O5 C16 O5X C17X -17(3) . . . . ?
C12 C16 O5X C17X -172.4(15) . . . . ?
O1 C13 C18 C23 38.5(8) . . . . ?
C12 C13 C18 C23 -83.5(8) . . . . ?
O1 C13 C18 C19 -135.1(6) . . . . ?
C12 C13 C18 C19 102.9(8) . . . . ?
C23 C18 C19 C20 0.8(11) . . . . ?
C13 C18 C19 C20 174.7(7) . . . . ?
C18 C19 C20 C21 -0.2(12) . . . . ?
C19 C20 C21 C22 0.1(12) . . . . ?
C19 C20 C21 C24 -179.6(8) . . . . ?
C20 C21 C22 C23 -0.6(11) . . . . ?
C24 C21 C22 C23 179.1(7) . . . . ?
C19 C18 C23 C22 -1.3(10) . . . . ?
C13 C18 C23 C22 -175.0(6) . . . . ?
C21 C22 C23 C18 1.2(11) . . . . ?
C31X Cl1 C31 Cl2 -61.5(19) . . . . ?
Cl2X Cl1 C31 Cl2 -118.1(10) 2_655 . . . ?
C31 Cl1 C31X Cl2X 146(3) . . . . ?
Cl2X Cl1 C31X Cl2X -73.2(16) 2_655 . . . ?
Cl1 C31X Cl2X Cl1 62.7(15) . . . 2_655 ?
