#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:07:12 +0300 (Fri, 05 May 2023) $
#$Revision: 283287 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/18/7711849.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_7711849
loop_
_publ_author_name
'Heydari, Neda'
'Bikas, Rahman'
'Siczek, Milosz'
'Lis, Tadeusz'
_publ_section_title
;
 Green carbon-carbon homocoupling of terminal alkynes by a silica
 supported Cu(II)-hydrazone coordination compound.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              421
_journal_page_last               433
_journal_paper_doi               10.1039/d2dt03054c
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C16 H22 O2'
_chemical_formula_sum            'C16 H22 O2'
_chemical_formula_weight         246.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-09-19 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.47(4)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   11.608(3)
_cell_length_b                   17.840(4)
_cell_length_c                   11.947(3)
_cell_measurement_reflns_used    12124
_cell_measurement_temperature    100(3)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.9
_cell_volume                     2174.9(12)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2003)'
_computing_data_reduction        CrysAlisRED
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Kuma KM4 kappa-geometry diffractometer with a CCD detector
;
_diffrn_measurement_method       /w
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25001
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         2.996
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         5697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0819P)²+0.4931P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4729
_reflns_number_total             5697
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03054c2.cif
_cod_data_source_block           ftcat63
_cod_depositor_comments
'Adding full bibliography for 7711848--7711849.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7711849
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.986
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1A O 0.45397(8) 0.87881(5) 1.05354(8) 0.01814(19) Uani 1 1 d . . . . .
H1A H 0.4222 0.8916 0.9768 0.027 Uiso 1 1 calc R U . . .
C1A C 0.56925(11) 0.83371(6) 1.08866(11) 0.0142(2) Uani 1 1 d . . . . .
C2A C 0.62837(12) 0.81787(7) 1.23189(11) 0.0188(2) Uani 1 1 d . . . . .
H2A1 H 0.6429 0.8659 1.2783 0.023 Uiso 1 1 calc R U . . .
H2A2 H 0.5657 0.7878 1.2474 0.023 Uiso 1 1 calc R U . . .
C3A C 0.75821(12) 0.77563(7) 1.28306(12) 0.0231(3) Uani 1 1 d . . . . .
H3A1 H 0.7424 0.7254 1.2431 0.028 Uiso 1 1 calc R U . . .
H3A2 H 0.7957 0.7687 1.3761 0.028 Uiso 1 1 calc R U . . .
C4A C 0.85587(13) 0.81837(8) 1.25531(14) 0.0269(3) Uani 1 1 d . . . . .
H4A1 H 0.9373 0.7887 1.2854 0.032 Uiso 1 1 calc R U . . .
H4A2 H 0.8784 0.8665 1.3022 0.032 Uiso 1 1 calc R U . . .
C5A C 0.79826(12) 0.83360(8) 1.11257(13) 0.0231(3) Uani 1 1 d . . . . .
H5A1 H 0.7837 0.7854 1.0666 0.028 Uiso 1 1 calc R U . . .
H5A2 H 0.8613 0.8634 1.0972 0.028 Uiso 1 1 calc R U . . .
C6A C 0.66832(12) 0.87617(7) 1.06122(12) 0.0193(2) Uani 1 1 d . . . . .
H6A1 H 0.6311 0.8832 0.9682 0.023 Uiso 1 1 calc R U . . .
H6A2 H 0.6845 0.9264 1.1012 0.023 Uiso 1 1 calc R U . . .
C7A C 0.52872(11) 0.76277(6) 1.01601(11) 0.0148(2) Uani 1 1 d . . . . .
C8A C 0.48979(11) 0.70548(6) 0.95538(11) 0.0156(2) Uani 1 1 d . . . . .
C8B C 0.44229(11) 0.64109(6) 0.88450(11) 0.0158(2) Uani 1 1 d . . . . .
C9B C 0.40212(11) 0.58497(6) 0.82151(11) 0.0153(2) Uani 1 1 d . . . . .
O1B O 0.45326(8) 0.50335(4) 0.69558(8) 0.01649(19) Uani 1 1 d . . . . .
H1B H 0.4565 0.5406 0.6541 0.055(6) Uiso 1 1 calc R . . . .
C1B C 0.35995(11) 0.51733(6) 0.73961(11) 0.0147(2) Uani 1 1 d . . . . .
C2B C 0.22286(12) 0.52931(7) 0.62564(12) 0.0203(2) Uani 1 1 d . . . . .
H2B1 H 0.2229 0.5756 0.5800 0.024 Uiso 1 1 calc R U . . .
H2B2 H 0.2013 0.4867 0.5658 0.024 Uiso 1 1 calc R U . . .
C3B C 0.11833(13) 0.53568(9) 0.66865(15) 0.0313(3) Uani 1 1 d . . . . .
H3B1 H 0.1355 0.5807 0.7227 0.038 Uiso 1 1 calc R U . . .
H3B2 H 0.0310 0.5415 0.5932 0.038 Uiso 1 1 calc R U . . .
C4B C 0.11867(16) 0.46614(9) 0.74362(18) 0.0378(4) Uani 1 1 d . . . . .
H4B1 H 0.0537 0.4726 0.7743 0.045 Uiso 1 1 calc R U . . .
H4B2 H 0.0927 0.4218 0.6869 0.045 Uiso 1 1 calc R U . . .
C5B C 0.25401(16) 0.45286(8) 0.85710(16) 0.0313(3) Uani 1 1 d . . . . .
H5B1 H 0.2530 0.4056 0.9001 0.038 Uiso 1 1 calc R U . . .
H5B2 H 0.2751 0.4943 0.9190 0.038 Uiso 1 1 calc R U . . .
C6B C 0.35989(13) 0.44813(7) 0.81590(13) 0.0212(3) Uani 1 1 d . . . . .
H6B1 H 0.3452 0.4027 0.7631 0.025 Uiso 1 1 calc R U . . .
H6B2 H 0.4467 0.4433 0.8924 0.025 Uiso 1 1 calc R U . . .
O1C O 0.65598(8) 0.42658(5) 0.69379(8) 0.01782(19) Uani 1 1 d . . . . .
H1C H 0.6025 0.4474 0.7124 0.041(5) Uiso 1 1 calc R . . . .
C1C C 0.75303(10) 0.38726(6) 0.80317(11) 0.0146(2) Uani 1 1 d . . . . .
C2C C 0.81337(12) 0.32786(7) 0.75373(13) 0.0235(3) Uani 1 1 d . . . . .
H2C1 H 0.7427 0.2963 0.6894 0.028 Uiso 1 1 calc R U . . .
H2C2 H 0.8586 0.3531 0.7118 0.028 Uiso 1 1 calc R U . . .
C3C C 0.91123(13) 0.27795(8) 0.86154(15) 0.0305(3) Uani 1 1 d . . . . .
H3C1 H 0.9436 0.2383 0.8255 0.037 Uiso 1 1 calc R U . . .
H3C2 H 0.9873 0.3085 0.9207 0.037 Uiso 1 1 calc R U . . .
C4C C 0.84825(15) 0.24180(8) 0.93458(17) 0.0357(4) Uani 1 1 d . . . . .
H4C1 H 0.7794 0.2064 0.8780 0.043 Uiso 1 1 calc R U . . .
H4C2 H 0.9153 0.2130 1.0073 0.043 Uiso 1 1 calc R U . . .
C5C C 0.78792(13) 0.30019(8) 0.98389(14) 0.0288(3) Uani 1 1 d . . . . .
H5C1 H 0.8581 0.3321 1.0481 0.035 Uiso 1 1 calc R U . . .
H5C2 H 0.7429 0.2747 1.0258 0.035 Uiso 1 1 calc R U . . .
C6C C 0.68984(11) 0.34934(7) 0.87553(13) 0.0208(3) Uani 1 1 d . . . . .
H6C1 H 0.6553 0.3882 0.9108 0.025 Uiso 1 1 calc R U . . .
H6C2 H 0.6152 0.3181 0.8158 0.025 Uiso 1 1 calc R U . . .
C7C C 0.85676(12) 0.43985(6) 0.88760(12) 0.0180(2) Uani 1 1 d . . . . .
C8C C 0.94778(12) 0.47801(7) 0.95917(12) 0.0204(3) 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'
O O 0.0106 0.0060 '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
C1A O1A H1A 109.5 . . ?
O1A C1A C7A 108.38(9) . . ?
O1A C1A C2A 106.66(9) . . ?
C7A C1A C2A 110.16(10) . . ?
O1A C1A C6A 110.35(9) . . ?
C7A C1A C6A 110.95(9) . . ?
C2A C1A C6A 110.23(10) . . ?
C3A C2A C1A 111.60(10) . . ?
C3A C2A H2A1 109.3 . . ?
C1A C2A H2A1 109.3 . . ?
C3A C2A H2A2 109.3 . . ?
C1A C2A H2A2 109.3 . . ?
H2A1 C2A H2A2 108.0 . . ?
C2A C3A C4A 111.07(11) . . ?
C2A C3A H3A1 109.4 . . ?
C4A C3A H3A1 109.4 . . ?
C2A C3A H3A2 109.4 . . ?
C4A C3A H3A2 109.4 . . ?
H3A1 C3A H3A2 108.0 . . ?
C3A C4A C5A 110.80(11) . . ?
C3A C4A H4A1 109.5 . . ?
C5A C4A H4A1 109.5 . . ?
C3A C4A H4A2 109.5 . . ?
C5A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 108.1 . . ?
C4A C5A C6A 110.99(11) . . ?
C4A C5A H5A1 109.4 . . ?
C6A C5A H5A1 109.4 . . ?
C4A C5A H5A2 109.4 . . ?
C6A C5A H5A2 109.4 . . ?
H5A1 C5A H5A2 108.0 . . ?
C5A C6A C1A 111.35(10) . . ?
C5A C6A H6A1 109.4 . . ?
C1A C6A H6A1 109.4 . . ?
C5A C6A H6A2 109.4 . . ?
C1A C6A H6A2 109.4 . . ?
H6A1 C6A H6A2 108.0 . . ?
C8A C7A C1A 177.02(11) . . ?
C7A C8A C8B 178.51(13) . . ?
C9B C8B C8A 178.85(12) . . ?
C8B C9B C1B 175.31(11) . . ?
C1B O1B H1B 109.5 . . ?
O1B C1B C9B 108.32(9) . . ?
O1B C1B C6B 106.99(9) . . ?
C9B C1B C6B 110.88(10) . . ?
O1B C1B C2B 110.07(10) . . ?
C9B C1B C2B 110.36(9) . . ?
C6B C1B C2B 110.14(10) . . ?
C3B C2B C1B 111.37(11) . . ?
C3B C2B H2B1 109.4 . . ?
C1B C2B H2B1 109.4 . . ?
C3B C2B H2B2 109.4 . . ?
C1B C2B H2B2 109.4 . . ?
H2B1 C2B H2B2 108.0 . . ?
C4B C3B C2B 110.81(12) . . ?
C4B C3B H3B1 109.5 . . ?
C2B C3B H3B1 109.5 . . ?
C4B C3B H3B2 109.5 . . ?
C2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 108.1 . . ?
C5B C4B C3B 111.11(12) . . ?
C5B C4B H4B1 109.4 . . ?
C3B C4B H4B1 109.4 . . ?
C5B C4B H4B2 109.4 . . ?
C3B C4B H4B2 109.4 . . ?
H4B1 C4B H4B2 108.0 . . ?
C4B C5B C6B 111.56(12) . . ?
C4B C5B H5B1 109.3 . . ?
C6B C5B H5B1 109.3 . . ?
C4B C5B H5B2 109.3 . . ?
C6B C5B H5B2 109.3 . . ?
H5B1 C5B H5B2 108.0 . . ?
C5B C6B C1B 112.02(11) . . ?
C5B C6B H6B1 109.2 . . ?
C1B C6B H6B1 109.2 . . ?
C5B C6B H6B2 109.2 . . ?
C1B C6B H6B2 109.2 . . ?
H6B1 C6B H6B2 107.9 . . ?
C1C O1C H1C 109.5 . . ?
O1C C1C C7C 109.93(10) . . ?
O1C C1C C6C 110.48(9) . . ?
C7C C1C C6C 110.37(10) . . ?
O1C C1C C2C 106.90(9) . . ?
C7C C1C C2C 109.13(10) . . ?
C6C C1C C2C 109.95(10) . . ?
C3C C2C C1C 111.66(11) . . ?
C3C C2C H2C1 109.3 . . ?
C1C C2C H2C1 109.3 . . ?
C3C C2C H2C2 109.3 . . ?
C1C C2C H2C2 109.3 . . ?
H2C1 C2C H2C2 107.9 . . ?
C4C C3C C2C 111.21(11) . . ?
C4C C3C H3C1 109.4 . . ?
C2C C3C H3C1 109.4 . . ?
C4C C3C H3C2 109.4 . . ?
C2C C3C H3C2 109.4 . . ?
H3C1 C3C H3C2 108.0 . . ?
C5C C4C C3C 111.54(11) . . ?
C5C C4C H4C1 109.3 . . ?
C3C C4C H4C1 109.3 . . ?
C5C C4C H4C2 109.3 . . ?
C3C C4C H4C2 109.3 . . ?
H4C1 C4C H4C2 108.0 . . ?
C4C C5C C6C 111.06(13) . . ?
C4C C5C H5C1 109.4 . . ?
C6C C5C H5C1 109.4 . . ?
C4C C5C H5C2 109.4 . . ?
C6C C5C H5C2 109.4 . . ?
H5C1 C5C H5C2 108.0 . . ?
C5C C6C C1C 111.56(10) . . ?
C5C C6C H6C1 109.3 . . ?
C1C C6C H6C1 109.3 . . ?
C5C C6C H6C2 109.3 . . ?
C1C C6C H6C2 109.3 . . ?
H6C1 C6C H6C2 108.0 . . ?
C8C C7C C1C 174.92(13) . . ?
C7C C8C C8C 179.74(19) . 3_767 ?
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
O1A C1A 1.4418(13) . ?
O1A H1A 0.8400 . ?
C1A C7A 1.4788(16) . ?
C1A C2A 1.5360(17) . ?
C1A C6A 1.5373(16) . ?
C2A C3A 1.5280(17) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4A 1.5279(19) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C4A C5A 1.530(2) . ?
C4A H4A1 0.9900 . ?
C4A H4A2 0.9900 . ?
C5A C6A 1.5317(18) . ?
C5A H5A1 0.9900 . ?
C5A H5A2 0.9900 . ?
C6A H6A1 0.9900 . ?
C6A H6A2 0.9900 . ?
C7A C8A 1.2089(17) . ?
C8A C8B 1.3769(16) . ?
C8B C9B 1.2047(17) . ?
C9B C1B 1.4821(16) . ?
O1B C1B 1.4336(13) . ?
O1B H1B 0.8400 . ?
C1B C6B 1.5347(16) . ?
C1B C2B 1.5383(19) . ?
C2B C3B 1.5308(19) . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C3B C4B 1.529(2) . ?
C3B H3B1 0.9900 . ?
C3B H3B2 0.9900 . ?
C4B C5B 1.527(3) . ?
C4B H4B1 0.9900 . ?
C4B H4B2 0.9900 . ?
C5B C6B 1.5287(18) . ?
C5B H5B1 0.9900 . ?
C5B H5B2 0.9900 . ?
C6B H6B1 0.9900 . ?
C6B H6B2 0.9900 . ?
O1C C1C 1.4371(15) . ?
O1C H1C 0.8400 . ?
C1C C7C 1.4797(17) . ?
C1C C6C 1.5322(16) . ?
C1C C2C 1.5353(16) . ?
C2C C3C 1.532(2) . ?
C2C H2C1 0.9900 . ?
C2C H2C2 0.9900 . ?
C3C C4C 1.523(2) . ?
C3C H3C1 0.9900 . ?
C3C H3C2 0.9900 . ?
C4C C5C 1.522(2) . ?
C4C H4C1 0.9900 . ?
C4C H4C2 0.9900 . ?
C5C C6C 1.5283(19) . ?
C5C H5C1 0.9900 . ?
C5C H5C2 0.9900 . ?
C6C H6C1 0.9900 . ?
C6C H6C2 0.9900 . ?
C7C C8C 1.2040(18) . ?
C8C C8C 1.382(3) 3_767 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1A H1A O1C 0.84 1.90 2.7369(16) 175.7 2_656
O1B H1B O1A 0.84 1.87 2.7041(12) 176.4 4_575
O1C H1C O1B 0.84 1.92 2.7316(13) 160.8 .
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
O1A C1A C2A C3A -175.29(9) . . . . ?
C7A C1A C2A C3A 67.30(12) . . . . ?
C6A C1A C2A C3A -55.47(13) . . . . ?
C1A C2A C3A C4A 56.24(14) . . . . ?
C2A C3A C4A C5A -56.24(15) . . . . ?
C3A C4A C5A C6A 56.36(14) . . . . ?
C4A C5A C6A C1A -56.37(14) . . . . ?
O1A C1A C6A C5A 173.05(9) . . . . ?
C7A C1A C6A C5A -66.81(13) . . . . ?
C2A C1A C6A C5A 55.49(13) . . . . ?
O1B C1B C2B C3B 173.66(10) . . . . ?
C9B C1B C2B C3B -66.82(13) . . . . ?
C6B C1B C2B C3B 55.93(13) . . . . ?
C1B C2B C3B C4B -57.06(14) . . . . ?
C2B C3B C4B C5B 56.12(16) . . . . ?
C3B C4B C5B C6B -54.95(16) . . . . ?
C4B C5B C6B C1B 54.70(15) . . . . ?
O1B C1B C6B C5B -174.32(10) . . . . ?
C9B C1B C6B C5B 67.75(14) . . . . ?
C2B C1B C6B C5B -54.70(14) . . . . ?
O1C C1C C2C C3C -175.49(10) . . . . ?
C7C C1C C2C C3C 65.66(14) . . . . ?
C6C C1C C2C C3C -55.53(14) . . . . ?
C1C C2C C3C C4C 55.30(15) . . . . ?
C2C C3C C4C C5C -54.89(16) . . . . ?
C3C C4C C5C C6C 55.40(15) . . . . ?
C4C C5C C6C C1C -56.37(15) . . . . ?
O1C C1C C6C C5C 173.84(10) . . . . ?
C7C C1C C6C C5C -64.37(14) . . . . ?
C2C C1C C6C C5C 56.08(14) . . . . ?
