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#$Date: 2020-04-17 02:43:47 +0300 (Fri, 17 Apr 2020) $
#$Revision: 250872 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/03/7240327.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_7240327
loop_
_publ_author_name
'Mondal, Ipsita'
'Basak, Tanmoy'
'Banerjee, Snehasis'
'Chattopadhyay, Shouvik'
_publ_section_title
;
 A theoretical insight on the rigid hydrogen-bonded network in the solid
 state structure of two zinc(ii) complexes and their strong fluorescence
 behaviors
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00125B
_journal_year                    2020
_chemical_formula_moiety         'C22 H29 N3 O4 S Zn'
_chemical_formula_sum            'C22 H29 N3 O4 S Zn'
_chemical_formula_weight         496.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-12-04 deposited with the CCDC.	2020-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.327(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3882(12)
_cell_length_b                   17.9996(19)
_cell_length_c                   11.8463(15)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.379
_cell_measurement_theta_min      2.01
_cell_volume                     2305.1(5)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART APEX II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36474
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.116
_diffrn_reflns_theta_min         2.164
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3662
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0520
_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)+(0.0985P)²+1.9539P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4157
_reflns_number_total             5089
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00125b2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7240327
_shelx_shelxl_version_number     2018/1
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Zn1 Zn 0.38175(3) 0.59498(2) 0.62162(3) 0.04098(17) Uani 1 1 d . . . . .
O1 O 0.3559(2) 0.49654(15) 0.5377(2) 0.0516(6) Uani 1 1 d . . . . .
O2 O 0.1752(3) 0.54841(15) 0.4535(2) 0.0557(7) Uani 1 1 d . . . . .
O4 O 0.0672(3) 0.4621(2) 0.6618(3) 0.0651(8) Uani 1 1 d . . . . .
O3 O 0.4915(3) 0.61377(19) 0.4780(3) 0.0586(7) Uani 1 1 d . . . . .
N2 N 0.2641(3) 0.57349(17) 0.7254(3) 0.0430(6) Uani 1 1 d . . . . .
H2A H 0.181715 0.563902 0.669195 0.052 Uiso 1 1 calc R U . . .
N1 N 0.3032(2) 0.69673(15) 0.5643(2) 0.0385(6) Uani 1 1 d . . . . .
H1A H 0.219221 0.687513 0.511063 0.046 Uiso 1 1 calc R U . . .
N3 N 0.5435(3) 0.6040(2) 0.7494(3) 0.0603(9) Uani 1 1 d . . . . .
S1 S 0.5795(5) 0.6791(4) 0.9084(5) 0.293(3) Uani 1 1 d . . . . .
C20 C 0.2456(3) 0.4953(2) 0.4640(3) 0.0474(8) Uani 1 1 d . . . . .
C21 C 0.2070(5) 0.4261(3) 0.3916(5) 0.0768(14) Uani 1 1 d . . . . .
H21A H 0.274044 0.391085 0.412125 0.115 Uiso 1 1 calc R U . . .
H21B H 0.136668 0.404660 0.407617 0.115 Uiso 1 1 calc R U . . .
H21C H 0.185542 0.438074 0.308613 0.115 Uiso 1 1 calc R U . . .
C13 C 0.3022(3) 0.5042(2) 0.7965(4) 0.0501(9) Uani 1 1 d . . . . .
H13A H 0.379829 0.513510 0.858630 0.060 Uiso 1 1 calc R U . . .
H13B H 0.317088 0.465820 0.745197 0.060 Uiso 1 1 calc R U . . .
C14 C 0.2107(4) 0.4758(2) 0.8527(3) 0.0482(8) Uani 1 1 d . . . . .
C15 C 0.2392(4) 0.4683(2) 0.9745(4) 0.0593(10) Uani 1 1 d . . . . .
H15 H 0.317621 0.481881 1.022988 0.071 Uiso 1 1 calc R U . . .
C16 C 0.1559(6) 0.4415(3) 1.0259(4) 0.0727(13) Uani 1 1 d . . . . .
H16 H 0.177779 0.436794 1.108113 0.087 Uiso 1 1 calc R U . . .
C17 C 0.0397(5) 0.4215(3) 0.9552(5) 0.0722(14) Uani 1 1 d . . . . .
H17 H -0.017678 0.404151 0.990160 0.087 Uiso 1 1 calc R U . . .
C18 C 0.0066(4) 0.4269(3) 0.8322(5) 0.0624(11) Uani 1 1 d . . . . .
H18 H -0.071690 0.412427 0.784566 0.075 Uiso 1 1 calc R U . . .
C19 C 0.0925(4) 0.4543(2) 0.7815(4) 0.0517(9) Uani 1 1 d . . . . .
C12 C 0.2506(4) 0.6372(2) 0.7996(3) 0.0480(8) Uani 1 1 d . . . . .
H12A H 0.330234 0.647145 0.858220 0.058 Uiso 1 1 calc R U . . .
H12B H 0.193748 0.623308 0.842131 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2036(3) 0.7090(2) 0.7299(3) 0.0473(8) Uani 1 1 d . . . . .
C11 C 0.1986(5) 0.7682(3) 0.8229(4) 0.0725(13) Uani 1 1 d . . . . .
H11A H 0.280031 0.775319 0.878000 0.109 Uiso 1 1 calc R U . . .
H11B H 0.168956 0.814249 0.783277 0.109 Uiso 1 1 calc R U . . .
H11C H 0.143873 0.751774 0.865012 0.109 Uiso 1 1 calc R U . . .
C8 C 0.2918(3) 0.74091(19) 0.6663(3) 0.0446(8) Uani 1 1 d . . . . .
H8A H 0.263711 0.790406 0.638081 0.054 Uiso 1 1 calc R U . . .
H8B H 0.373437 0.745802 0.724220 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3684(4) 0.7410(2) 0.4968(3) 0.0482(8) Uani 1 1 d . . . . .
H7A H 0.455249 0.744714 0.542635 0.058 Uiso 1 1 calc R U . . .
H7B H 0.334329 0.790860 0.484944 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3563(3) 0.7068(2) 0.3781(3) 0.0464(8) Uani 1 1 d . . . . .
C5 C 0.2827(4) 0.7385(3) 0.2728(4) 0.0628(11) Uani 1 1 d . . . . .
H5 H 0.240716 0.782505 0.275216 0.075 Uiso 1 1 calc R U . . .
C4 C 0.2712(5) 0.7058(3) 0.1651(4) 0.0741(13) Uani 1 1 d . . . . .
H4 H 0.222178 0.727794 0.095099 0.089 Uiso 1 1 calc R U . . .
C3 C 0.3316(5) 0.6410(3) 0.1610(4) 0.0719(13) Uani 1 1 d . . . . .
H3 H 0.323042 0.619017 0.087758 0.086 Uiso 1 1 calc R U . . .
C2 C 0.4052(4) 0.6076(2) 0.2632(4) 0.0585(10) Uani 1 1 d . . . . .
H2 H 0.445057 0.562927 0.259780 0.070 Uiso 1 1 calc R U . . .
C1 C 0.4188(3) 0.6418(2) 0.3717(3) 0.0466(8) Uani 1 1 d . . . . .
C10 C 0.0740(4) 0.6975(3) 0.6418(4) 0.0616(11) Uani 1 1 d . . . . .
H10A H 0.046045 0.742799 0.599107 0.092 Uiso 1 1 calc R U . . .
H10B H 0.076463 0.658826 0.586804 0.092 Uiso 1 1 calc R U . . .
H10C H 0.018177 0.683604 0.684363 0.092 Uiso 1 1 calc R U . . .
C22 C 0.5593(3) 0.6422(2) 0.8294(3) 0.0498(9) Uani 1 1 d . . . . .
H4A H -0.004(5) 0.462(3) 0.629(5) 0.074(16) Uiso 1 1 d . . . . .
H3A H 0.529(5) 0.581(3) 0.477(5) 0.067(16) Uiso 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'
N N 0.0061 0.0033 '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'
Zn Zn 0.2839 1.4301 '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'
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
N3 Zn1 O1 113.89(13) . . ?
N3 Zn1 N1 112.41(14) . . ?
O1 Zn1 N1 129.89(11) . . ?
N3 Zn1 N2 100.18(14) . . ?
O1 Zn1 N2 96.02(12) . . ?
N1 Zn1 N2 93.76(11) . . ?
N3 Zn1 O3 87.96(14) . . ?
O1 Zn1 O3 78.69(12) . . ?
N1 Zn1 O3 84.88(11) . . ?
N2 Zn1 O3 171.62(11) . . ?
C20 O1 Zn1 108.2(2) . . ?
C19 O4 H4A 112(4) . . ?
C1 O3 Zn1 113.6(2) . . ?
C1 O3 H3A 118(4) . . ?
Zn1 O3 H3A 109(4) . . ?
C12 N2 C13 112.2(3) . . ?
C12 N2 Zn1 113.9(2) . . ?
C13 N2 Zn1 110.8(2) . . ?
C12 N2 H2A 106.5 . . ?
C13 N2 H2A 106.5 . . ?
Zn1 N2 H2A 106.5 . . ?
C7 N1 C8 109.7(3) . . ?
C7 N1 Zn1 114.7(2) . . ?
C8 N1 Zn1 110.3(2) . . ?
C7 N1 H1A 107.3 . . ?
C8 N1 H1A 107.3 . . ?
Zn1 N1 H1A 107.3 . . ?
C22 N3 Zn1 123.3(3) . . ?
O2 C20 O1 121.5(3) . . ?
O2 C20 C21 121.7(4) . . ?
O1 C20 C21 116.9(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C13 C14 114.8(3) . . ?
N2 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
N2 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
C15 C14 C19 117.9(4) . . ?
C15 C14 C13 122.1(4) . . ?
C19 C14 C13 120.0(3) . . ?
C16 C15 C14 122.1(4) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 119.5(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 120.8(5) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 118.9(5) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
O4 C19 C18 122.6(4) . . ?
O4 C19 C14 116.6(4) . . ?
C18 C19 C14 120.8(4) . . ?
N2 C12 C9 114.6(3) . . ?
N2 C12 H12A 108.6 . . ?
C9 C12 H12A 108.6 . . ?
N2 C12 H12B 108.6 . . ?
C9 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
C10 C9 C12 110.6(3) . . ?
C10 C9 C8 110.7(3) . . ?
C12 C9 C8 113.9(3) . . ?
C10 C9 C11 109.6(3) . . ?
C12 C9 C11 106.3(3) . . ?
C8 C9 C11 105.4(3) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C8 C9 115.7(3) . . ?
N1 C8 H8A 108.3 . . ?
C9 C8 H8A 108.3 . . ?
N1 C8 H8B 108.3 . . ?
C9 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
N1 C7 C6 111.7(3) . . ?
N1 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
N1 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C1 C6 C5 118.3(4) . . ?
C1 C6 C7 120.1(3) . . ?
C5 C6 C7 121.6(4) . . ?
C4 C5 C6 120.8(4) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
O3 C1 C6 115.7(3) . . ?
O3 C1 C2 123.2(4) . . ?
C6 C1 C2 121.1(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
S1 C22 N3 177.3(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
Zn1 N3 1.989(3) . ?
Zn1 O1 2.008(3) . ?
Zn1 N1 2.058(3) . ?
Zn1 N2 2.119(3) . ?
Zn1 O3 2.431(3) . ?
O1 C20 1.285(4) . ?
O2 C20 1.229(5) . ?
O4 C19 1.362(5) . ?
O4 H4A 0.78(6) . ?
O3 C1 1.367(5) . ?
O3 H3A 0.73(5) . ?
N2 C12 1.482(5) . ?
N2 C13 1.491(4) . ?
N2 H2A 0.9800 . ?
N1 C7 1.483(4) . ?
N1 C8 1.486(4) . ?
N1 H1A 0.9800 . ?
N3 C22 1.139(5) . ?
S1 C22 1.112(6) . ?
C20 C21 1.498(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C13 C14 1.492(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.383(5) . ?
C14 C19 1.400(6) . ?
C15 C16 1.366(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.390(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(6) . ?
C18 H18 0.9300 . ?
C12 C9 1.536(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C9 C10 1.530(6) . ?
C9 C8 1.544(5) . ?
C9 C11 1.546(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 C6 1.501(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6 C1 1.384(5) . ?
C6 C5 1.388(6) . ?
C5 C4 1.374(7) . ?
C5 H5 0.9300 . ?
C4 C3 1.363(8) . ?
C4 H4 0.9300 . ?
C3 C2 1.376(7) . ?
C3 H3 0.9300 . ?
C2 C1 1.389(6) . ?
C2 H2 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 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
Zn1 O1 C20 O2 0.0(5) . . . . ?
Zn1 O1 C20 C21 -180.0(3) . . . . ?
C12 N2 C13 C14 63.6(4) . . . . ?
Zn1 N2 C13 C14 -167.9(3) . . . . ?
N2 C13 C14 C15 -119.6(4) . . . . ?
N2 C13 C14 C19 61.6(5) . . . . ?
C19 C14 C15 C16 -0.5(6) . . . . ?
C13 C14 C15 C16 -179.3(4) . . . . ?
C14 C15 C16 C17 -0.3(7) . . . . ?
C15 C16 C17 C18 1.2(7) . . . . ?
C16 C17 C18 C19 -1.2(7) . . . . ?
C17 C18 C19 O4 -179.3(4) . . . . ?
C17 C18 C19 C14 0.4(6) . . . . ?
C15 C14 C19 O4 -179.8(4) . . . . ?
C13 C14 C19 O4 -1.0(5) . . . . ?
C15 C14 C19 C18 0.5(6) . . . . ?
C13 C14 C19 C18 179.3(4) . . . . ?
C13 N2 C12 C9 -176.4(3) . . . . ?
Zn1 N2 C12 C9 56.7(4) . . . . ?
N2 C12 C9 C10 62.2(4) . . . . ?
N2 C12 C9 C8 -63.2(4) . . . . ?
N2 C12 C9 C11 -178.9(3) . . . . ?
C7 N1 C8 C9 168.0(3) . . . . ?
Zn1 N1 C8 C9 -64.7(3) . . . . ?
C10 C9 C8 N1 -56.2(4) . . . . ?
C12 C9 C8 N1 69.1(4) . . . . ?
C11 C9 C8 N1 -174.7(3) . . . . ?
C8 N1 C7 C6 -166.6(3) . . . . ?
Zn1 N1 C7 C6 68.6(3) . . . . ?
N1 C7 C6 C1 -71.4(4) . . . . ?
N1 C7 C6 C5 108.3(4) . . . . ?
C1 C6 C5 C4 0.8(6) . . . . ?
C7 C6 C5 C4 -179.0(4) . . . . ?
C6 C5 C4 C3 0.5(7) . . . . ?
C5 C4 C3 C2 -0.4(8) . . . . ?
C4 C3 C2 C1 -1.1(7) . . . . ?
Zn1 O3 C1 C6 54.3(4) . . . . ?
Zn1 O3 C1 C2 -124.5(3) . . . . ?
C5 C6 C1 O3 178.9(4) . . . . ?
C7 C6 C1 O3 -1.4(5) . . . . ?
C5 C6 C1 C2 -2.3(6) . . . . ?
C7 C6 C1 C2 177.5(3) . . . . ?
C3 C2 C1 O3 -178.8(4) . . . . ?
C3 C2 C1 C6 2.4(6) . . . . ?
