#------------------------------------------------------------------------------
#$Date: 2021-01-14 06:54:18 +0200 (Thu, 14 Jan 2021) $
#$Revision: 260947 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/20/7242073.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_7242073
loop_
_publ_author_name
'Connolly, Sean'
'Tiwari, Rahul'
'Holder, Simon J.'
'Shepherd, Helena Jane'
_publ_section_title
;
 A simple strategy to overcome concentration dependence of photoswitching
 properties in donor-acceptor Stenhouse adducts
;
_journal_name_full               'Physical Chemistry Chemical Physics'
_journal_paper_doi               10.1039/D0CP06312F
_journal_year                    2021
_chemical_formula_moiety         'C H Cl3, C16 H22 N2 O5'
_chemical_formula_sum            'C17 H23 Cl3 N2 O5'
_chemical_formula_weight         441.72
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-07-13 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                108.089(8)
_cell_angle_beta                 96.421(7)
_cell_angle_gamma                92.493(6)
_cell_formula_units_Z            2
_cell_length_a                   10.0026(7)
_cell_length_b                   10.1400(9)
_cell_length_c                   10.8176(10)
_cell_measurement_reflns_used    3130
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.7800
_cell_measurement_theta_min      4.3020
_cell_volume                     1032.86(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2887
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -14.00   1.00    5.00    --  -42.16 -57.00  30.00  101
  2  ω    -90.00  -4.00   1.00    5.00    --  -42.16 125.00 150.00   86
  3  ω   -113.00 -18.00   1.00    5.00    --  -42.16 -38.00 -90.00   95
  4  ω      2.00  33.00   1.00    5.00    --   42.16 -99.00 150.00   31
  5  ω     37.00 109.00   1.00   20.00    --  103.72 -94.00 150.00   72
  6  ω     28.00  91.00   1.00   20.00    --  103.72 -94.00  90.00   63
  7  ω    114.00 172.00   1.00   20.00    --  103.72 125.00 150.00   58
  8  ω     41.00 118.00   1.00   20.00    --  103.72-125.00  30.00   77
  9  ω     41.00 127.00   1.00   20.00    --  103.72 -77.00-180.00   86
 10  ω     74.00 157.00   1.00   20.00    --  103.72  77.00 -90.00   83
 11  ω     79.00 170.00   1.00   20.00    --  103.72  61.00-120.00   91
 12  ω    118.00 175.00   1.00   20.00    --  103.72  77.00 -60.00   57
 13  ω     79.00 170.00   1.00   20.00    --  103.72  45.00   0.00   91
 14  ω     95.00 143.00   1.00   20.00    --  103.72 125.00-180.00   48
 15  ω     76.00 105.00   1.00   20.00    --  103.72  77.00 -60.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1375196000
_diffrn_orient_matrix_UB_12      0.0851996000
_diffrn_orient_matrix_UB_13      0.0271953000
_diffrn_orient_matrix_UB_21      -0.0707178000
_diffrn_orient_matrix_UB_22      0.1358506000
_diffrn_orient_matrix_UB_23      0.0424080000
_diffrn_orient_matrix_UB_31      0.0165718000
_diffrn_orient_matrix_UB_32      -0.0026558000
_diffrn_orient_matrix_UB_33      0.1424957000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7009
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.000
_diffrn_reflns_theta_max         72.066
_diffrn_reflns_theta_min         4.338
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.285
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.964
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         3933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0431P)²+0.8449P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3187
_reflns_number_total             3933
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cp06312f2.cif
_cod_data_source_block           DASA1_CHCl3
_cod_original_cell_volume        1032.86(15)
_cod_database_code               7242073
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C16O4N2H22
_chemical_oxdiff_usercomment     150k
_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_max   0.958
_shelx_estimated_absorpt_t_min   0.900
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C26(H26), C7(H7), C11(H10)
2.b Secondary CH2 refined with riding coordinates:
 C12(H11,H12), C13(H13,H14), C14(H19,H20), C15(H21,H22)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H8), C10(H9)
2.d Idealised Me refined as rotating group:
 C1(H1,H2,H3), C2(H4,H5,H6), C16(H16,H17,H18)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.203
_oxdiff_exptl_absorpt_empirical_full_min 0.844
loop_
_space_group_symop_operation_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_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
Cl1 Cl 0.25152(8) 0.45284(8) 0.70948(7) 0.0438(2) Uani 1 1 d . . . . .
Cl2 Cl 0.37070(8) 0.37654(11) 0.93153(8) 0.0547(2) Uani 1 1 d . . . . .
Cl3 Cl 0.08215(8) 0.36775(12) 0.87336(9) 0.0613(3) Uani 1 1 d . . . . .
C26 C 0.2346(3) 0.3444(3) 0.8058(3) 0.0312(6) Uani 1 1 d . . . . .
H26 H 0.232541 0.247535 0.749517 0.037 Uiso 1 1 calc R U . . .
O1 O 0.24992(18) 0.92750(17) 0.40314(16) 0.0248(4) Uani 1 1 d . . . . .
O2 O 0.23976(17) 0.68425(17) 0.35204(15) 0.0227(3) Uani 1 1 d . . . . .
O3 O 0.2061(2) 0.57984(17) 0.49901(17) 0.0317(4) Uani 1 1 d . . . . .
O4 O 0.22562(19) 1.06568(17) 0.60190(17) 0.0287(4) Uani 1 1 d . . . . .
O5 O 0.46431(18) 0.9133(2) 0.78061(17) 0.0316(4) Uani 1 1 d . . . . .
N1 N -0.02392(19) 0.8403(2) 0.76763(18) 0.0208(4) Uani 1 1 d . . . . .
N2 N -0.2570(2) 0.6452(2) 0.6866(2) 0.0235(4) Uani 1 1 d . . . . .
C1 C 0.2783(3) 0.7879(3) 0.1901(3) 0.0345(6) Uani 1 1 d . . . . .
H1 H 0.327204 0.861998 0.172050 0.052 Uiso 1 1 calc R U . . .
H2 H 0.183304 0.791385 0.167239 0.052 Uiso 1 1 calc R U . . .
H3 H 0.305811 0.700098 0.139280 0.052 Uiso 1 1 calc R U . . .
C2 C 0.4568(3) 0.8140(3) 0.3801(3) 0.0305(6) Uani 1 1 d . . . . .
H4 H 0.501052 0.890904 0.362504 0.046 Uiso 1 1 calc R U . . .
H5 H 0.493784 0.729358 0.334643 0.046 Uiso 1 1 calc R U . . .
H6 H 0.470462 0.828081 0.472731 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3076(2) 0.8040(2) 0.3337(2) 0.0219(5) Uani 1 1 d . . . . .
C4 C 0.2362(2) 0.9458(2) 0.5331(2) 0.0207(5) Uani 1 1 d . . . . .
C5 C 0.2255(2) 0.6942(2) 0.4800(2) 0.0210(5) Uani 1 1 d . . . . .
C6 C 0.2304(2) 0.8259(2) 0.5726(2) 0.0192(4) Uani 1 1 d . . . . .
C7 C 0.2233(2) 0.8389(2) 0.7129(2) 0.0196(4) Uani 1 1 d . . . . .
H7 H 0.214141 0.743810 0.717147 0.024 Uiso 1 1 calc R U . . .
C8 C 0.3494(2) 0.9117(2) 0.8072(2) 0.0225(5) Uani 1 1 d . . . . .
C9 C 0.3053(3) 0.9784(3) 0.9364(2) 0.0294(6) Uani 1 1 d . . . . .
H8 H 0.362451 1.015709 1.014959 0.035 Uiso 1 1 calc R U . . .
C10 C 0.1716(3) 0.9770(3) 0.9232(2) 0.0276(5) Uani 1 1 d . . . . .
H9 H 0.122718 1.009891 0.993260 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1072(2) 0.9163(2) 0.7823(2) 0.0211(5) Uani 1 1 d . . . . .
H10 H 0.091896 0.994675 0.749020 0.025 Uiso 1 1 calc R U . . .
C12 C -0.0973(2) 0.8080(3) 0.6362(2) 0.0233(5) Uani 1 1 d . . . . .
H11 H -0.059466 0.731237 0.575898 0.028 Uiso 1 1 calc R U . . .
H12 H -0.089723 0.888207 0.605918 0.028 Uiso 1 1 calc R U . . .
C13 C -0.2439(2) 0.7692(3) 0.6404(2) 0.0253(5) Uani 1 1 d . . . . .
H13 H -0.281846 0.847073 0.699226 0.030 Uiso 1 1 calc R U . . .
H14 H -0.294058 0.748313 0.553577 0.030 Uiso 1 1 calc R U . . .
C14 C -0.1678(3) 0.6660(3) 0.8123(2) 0.0251(5) Uani 1 1 d . . . . .
H19 H -0.168514 0.579473 0.832896 0.030 Uiso 1 1 calc R U . . .
H20 H -0.202252 0.735453 0.882624 0.030 Uiso 1 1 calc R U . . .
C15 C -0.0235(2) 0.7130(3) 0.8034(2) 0.0238(5) Uani 1 1 d . . . . .
H21 H 0.031809 0.729936 0.887247 0.029 Uiso 1 1 calc R U . . .
H22 H 0.014105 0.640826 0.737935 0.029 Uiso 1 1 calc R U . . .
C16 C -0.3992(3) 0.6098(3) 0.6995(3) 0.0351(6) Uani 1 1 d . . . . .
H16 H -0.454180 0.591893 0.616539 0.053 Uiso 1 1 calc R U . . .
H17 H -0.431058 0.686151 0.763802 0.053 Uiso 1 1 calc R U . . .
H18 H -0.404255 0.528294 0.726702 0.053 Uiso 1 1 calc R U . . .
H15 H -0.232(3) 0.570(4) 0.624(3) 0.038(9) 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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
Cl1 C26 Cl2 111.45(15) . . ?
Cl1 C26 Cl3 110.05(16) . . ?
Cl1 C26 H26 108.5 . . ?
Cl2 C26 Cl3 109.89(14) . . ?
Cl2 C26 H26 108.5 . . ?
Cl3 C26 H26 108.5 . . ?
C4 O1 C3 116.82(18) . . ?
C5 O2 C3 115.82(17) . . ?
C12 N1 C11 112.68(18) . . ?
C12 N1 C15 108.37(18) . . ?
C15 N1 C11 116.24(19) . . ?
C13 N2 H15 108(2) . . ?
C14 N2 C13 111.42(19) . . ?
C14 N2 H15 109(2) . . ?
C16 N2 C13 111.7(2) . . ?
C16 N2 C14 110.7(2) . . ?
C16 N2 H15 106(2) . . ?
H1 C1 H2 109.5 . . ?
H1 C1 H3 109.5 . . ?
H2 C1 H3 109.5 . . ?
C3 C1 H1 109.5 . . ?
C3 C1 H2 109.5 . . ?
C3 C1 H3 109.5 . . ?
H4 C2 H5 109.5 . . ?
H4 C2 H6 109.5 . . ?
H5 C2 H6 109.5 . . ?
C3 C2 H4 109.5 . . ?
C3 C2 H5 109.5 . . ?
C3 C2 H6 109.5 . . ?
O1 C3 O2 109.78(17) . . ?
O1 C3 C1 106.9(2) . . ?
O1 C3 C2 110.30(19) . . ?
O2 C3 C1 106.6(2) . . ?
O2 C3 C2 110.6(2) . . ?
C1 C3 C2 112.6(2) . . ?
O1 C4 C6 117.4(2) . . ?
O4 C4 O1 116.2(2) . . ?
O4 C4 C6 126.3(2) . . ?
O2 C5 C6 118.8(2) . . ?
O3 C5 O2 114.5(2) . . ?
O3 C5 C6 126.7(2) . . ?
C4 C6 C7 120.2(2) . . ?
C5 C6 C4 120.2(2) . . ?
C5 C6 C7 119.6(2) . . ?
C6 C7 H7 106.5 . . ?
C6 C7 C8 114.74(19) . . ?
C6 C7 C11 119.23(19) . . ?
C8 C7 H7 106.5 . . ?
C8 C7 C11 102.55(18) . . ?
C11 C7 H7 106.5 . . ?
O5 C8 C7 126.2(2) . . ?
O5 C8 C9 126.7(2) . . ?
C9 C8 C7 107.10(19) . . ?
C8 C9 H8 125.2 . . ?
C10 C9 C8 109.6(2) . . ?
C10 C9 H8 125.2 . . ?
C9 C10 H9 123.6 . . ?
C9 C10 C11 112.9(2) . . ?
C11 C10 H9 123.6 . . ?
N1 C11 C7 119.24(19) . . ?
N1 C11 C10 113.35(19) . . ?
N1 C11 H10 106.9 . . ?
C7 C11 H10 106.9 . . ?
C10 C11 C7 102.70(19) . . ?
C10 C11 H10 106.9 . . ?
N1 C12 H11 109.9 . . ?
N1 C12 H12 109.9 . . ?
N1 C12 C13 108.80(19) . . ?
H11 C12 H12 108.3 . . ?
C13 C12 H11 109.9 . . ?
C13 C12 H12 109.9 . . ?
N2 C13 C12 110.44(19) . . ?
N2 C13 H13 109.6 . . ?
N2 C13 H14 109.6 . . ?
C12 C13 H13 109.6 . . ?
C12 C13 H14 109.6 . . ?
H13 C13 H14 108.1 . . ?
N2 C14 H19 109.4 . . ?
N2 C14 H20 109.4 . . ?
N2 C14 C15 111.21(19) . . ?
H19 C14 H20 108.0 . . ?
C15 C14 H19 109.4 . . ?
C15 C14 H20 109.4 . . ?
N1 C15 C14 109.0(2) . . ?
N1 C15 H21 109.9 . . ?
N1 C15 H22 109.9 . . ?
C14 C15 H21 109.9 . . ?
C14 C15 H22 109.9 . . ?
H21 C15 H22 108.3 . . ?
N2 C16 H16 109.5 . . ?
N2 C16 H17 109.5 . . ?
N2 C16 H18 109.5 . . ?
H16 C16 H17 109.5 . . ?
H16 C16 H18 109.5 . . ?
H17 C16 H18 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
Cl1 C26 1.748(3) . ?
Cl2 C26 1.756(3) . ?
Cl3 C26 1.757(3) . ?
C26 H26 0.9800 . ?
O1 C3 1.429(3) . ?
O1 C4 1.383(3) . ?
O2 C3 1.443(3) . ?
O2 C5 1.380(3) . ?
O3 C5 1.250(3) . ?
O4 C4 1.229(3) . ?
O5 C8 1.216(3) . ?
N1 C11 1.459(3) . ?
N1 C12 1.457(3) . ?
N1 C15 1.458(3) . ?
N2 C13 1.495(3) . ?
N2 C14 1.492(3) . ?
N2 C16 1.484(3) . ?
N2 H15 0.91(3) . ?
C1 H1 0.9600 . ?
C1 H2 0.9600 . ?
C1 H3 0.9600 . ?
C1 C3 1.505(3) . ?
C2 H4 0.9600 . ?
C2 H5 0.9600 . ?
C2 H6 0.9600 . ?
C2 C3 1.509(3) . ?
C4 C6 1.410(3) . ?
C5 C6 1.393(3) . ?
C6 C7 1.492(3) . ?
C7 H7 0.9800 . ?
C7 C8 1.530(3) . ?
C7 C11 1.561(3) . ?
C8 C9 1.477(3) . ?
C9 H8 0.9300 . ?
C9 C10 1.329(4) . ?
C10 H9 0.9300 . ?
C10 C11 1.510(3) . ?
C11 H10 0.9800 . ?
C12 H11 0.9700 . ?
C12 H12 0.9700 . ?
C12 C13 1.511(3) . ?
C13 H13 0.9700 . ?
C13 H14 0.9700 . ?
C14 H19 0.9700 . ?
C14 H20 0.9700 . ?
C14 C15 1.522(3) . ?
C15 H21 0.9700 . ?
C15 H22 0.9700 . ?
C16 H16 0.9600 . ?
C16 H17 0.9600 . ?
C16 H18 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
O1 C4 C6 C5 -6.1(3) . . . . ?
O1 C4 C6 C7 176.66(19) . . . . ?
O2 C5 C6 C4 6.3(3) . . . . ?
O2 C5 C6 C7 -176.5(2) . . . . ?
O3 C5 C6 C4 -172.0(2) . . . . ?
O3 C5 C6 C7 5.3(4) . . . . ?
O4 C4 C6 C5 171.2(2) . . . . ?
O4 C4 C6 C7 -6.0(4) . . . . ?
O5 C8 C9 C10 168.5(3) . . . . ?
N1 C12 C13 N2 -59.8(3) . . . . ?
N2 C14 C15 N1 57.0(3) . . . . ?
C3 O1 C4 O4 159.1(2) . . . . ?
C3 O1 C4 C6 -23.3(3) . . . . ?
C3 O2 C5 O3 -159.0(2) . . . . ?
C3 O2 C5 C6 22.5(3) . . . . ?
C4 O1 C3 O2 50.0(3) . . . . ?
C4 O1 C3 C1 165.2(2) . . . . ?
C4 O1 C3 C2 -72.2(2) . . . . ?
C4 C6 C7 C8 -66.1(3) . . . . ?
C4 C6 C7 C11 56.1(3) . . . . ?
C5 O2 C3 O1 -49.3(3) . . . . ?
C5 O2 C3 C1 -164.7(2) . . . . ?
C5 O2 C3 C2 72.6(2) . . . . ?
C5 C6 C7 C8 116.7(2) . . . . ?
C5 C6 C7 C11 -121.2(2) . . . . ?
C6 C7 C8 O5 -28.7(3) . . . . ?
C6 C7 C8 C9 151.7(2) . . . . ?
C6 C7 C11 N1 84.1(3) . . . . ?
C6 C7 C11 C10 -149.7(2) . . . . ?
C7 C8 C9 C10 -11.9(3) . . . . ?
C8 C7 C11 N1 -147.9(2) . . . . ?
C8 C7 C11 C10 -21.6(2) . . . . ?
C8 C9 C10 C11 -3.2(3) . . . . ?
C9 C10 C11 N1 146.3(2) . . . . ?
C9 C10 C11 C7 16.3(3) . . . . ?
C11 N1 C12 C13 -163.48(19) . . . . ?
C11 N1 C15 C14 167.20(18) . . . . ?
C11 C7 C8 O5 -159.5(2) . . . . ?
C11 C7 C8 C9 20.9(2) . . . . ?
C12 N1 C11 C7 -71.2(3) . . . . ?
C12 N1 C11 C10 167.8(2) . . . . ?
C12 N1 C15 C14 -64.7(2) . . . . ?
C13 N2 C14 C15 -50.8(3) . . . . ?
C14 N2 C13 C12 52.1(3) . . . . ?
C15 N1 C11 C7 54.8(3) . . . . ?
C15 N1 C11 C10 -66.3(3) . . . . ?
C15 N1 C12 C13 66.5(2) . . . . ?
C16 N2 C13 C12 176.5(2) . . . . ?
C16 N2 C14 C15 -175.8(2) . . . . ?
