#------------------------------------------------------------------------------
#$Date: 2022-11-08 01:34:24 +0200 (Tue, 08 Nov 2022) $
#$Revision: 279041 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/57/7245765.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_7245765
loop_
_publ_author_name
'Sun, Mingyang'
'Bai, Fengying'
'Guan, QingLin'
'Xing, Yongheng'
'Xu, Fen'
_publ_section_title
;
 Construction of naphthalenediimide-based cadmium complexes and
 application in iodine adsorption, photochromism and photocatalysis
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01192A
_journal_year                    2022
_chemical_formula_moiety
'0.5(C48 H32 Cd2 N4 O22), C2 H7 N, C2 H6.5 N0.5'
_chemical_formula_sum            'C28 H29.5 Cd N3.5 O11'
_chemical_formula_weight         703.45
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_Hall           '-I 2 2c'
_space_group_name_H-M_alt        'I b a m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-06-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-27 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.7981(13)
_cell_length_b                   16.2656(14)
_cell_length_c                   22.388(2)
_cell_measurement_reflns_used    3112
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.118
_cell_measurement_theta_min      2.558
_cell_volume                     5752.9(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17933
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.341
_diffrn_reflns_theta_min         1.797
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0672 before and 0.0453 after correction.
The Ratio of minimum to maximum transmission is 0.9126.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.686
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3670
_refine_ls_number_restraints     200
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1387P)²+47.5455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2523
_refine_ls_wR_factor_ref         0.2929
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2143
_reflns_number_total             3670
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01192a2.cif
_cod_data_source_block           20210618
_cod_original_cell_volume        5753.0(9)
_cod_original_formula_sum        'C28 H29.50 Cd N3.50 O11'
_cod_database_code               7245765
_shelx_shelxl_version_number     2018/3
_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   0.922
_shelx_estimated_absorpt_t_min   0.664
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O1: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim
Ueq, Uanis(C7) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C7) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Others
 Fixed Sof: N2(0.25) H2a(0.25) H1a(0.5) H1b(0.5)
5.a Riding coordinates:
 N1(H1), C16(H16a,H16b,H16c), N2(H2a)
5.b Rotating group:
 O1(H1a,H1b)
5.c Ternary CH refined with riding coordinates:
 C2(H2)
5.d Aromatic/amide H refined with riding coordinates:
 C14(H14), C7(H7), C13(H13), C8(H8)
5.e Idealised Me refined as rotating group:
 C3(H3a,H3b,H3c), C15(H15a,H15b,H15c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, 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
Cd1 Cd 0.33387(5) 0.38142(5) 0.500000 0.0564(4) Uani 1 2 d S TU P . .
O2 O 0.2325(6) 0.4935(6) 0.500000 0.080(3) Uani 1 2 d S TU P . .
O3 O 0.1872(6) 0.3688(7) 0.500000 0.082(3) Uani 1 2 d S TU P . .
C11 C 0.1739(7) 0.4449(9) 0.500000 0.062(3) Uani 1 2 d S TU P . .
O5 O 0.3431(6) 0.3842(5) 0.6070(4) 0.099(3) Uani 1 1 d . U . . .
C10 C 0.5204(6) -0.0384(6) 0.6647(4) 0.064(2) Uani 1 1 d . U . . .
O4 O 0.3560(9) 0.2671(7) 0.5638(4) 0.144(5) Uani 1 1 d . U . . .
C14 C 0.0633(7) 0.5574(9) 0.500000 0.064(3) Uani 1 2 d S TU P . .
H14 H 0.106859 0.595898 0.500000 0.077 Uiso 1 2 calc RS T P . .
C12 C 0.0823(7) 0.4735(9) 0.500000 0.066(3) Uani 1 2 d S TU P . .
N3 N 0.3876(9) 0.1812(7) 0.6677(5) 0.105(3) Uani 1 1 d . U . . .
C6 C 0.3889(8) 0.0373(8) 0.6653(5) 0.090(3) Uani 1 1 d . U . . .
C7 C 0.3469(8) -0.0366(10) 0.6621(6) 0.100(4) Uani 1 1 d . U . . .
H7 H 0.288101 -0.038359 0.660473 0.119 Uiso 1 1 calc R . . . .
C4 C 0.4700(10) 0.1941(7) 0.6623(5) 0.092(4) Uani 1 1 d . U . . .
C13 C 0.0191(8) 0.4169(9) 0.500000 0.068(3) Uani 1 2 d S TU P . .
H13 H 0.031789 0.361111 0.500000 0.082 Uiso 1 2 calc RS T P . .
O7 O 0.5118(9) 0.2524(7) 0.6545(5) 0.152(4) Uani 1 1 d . U . . .
C9 C 0.4746(9) -0.1107(7) 0.6633(5) 0.088(3) Uani 1 1 d . U . . .
O6 O 0.2681(9) 0.1192(10) 0.6676(8) 0.209(9) Uani 1 1 d . U . . .
C1 C 0.3520(9) 0.3101(9) 0.6079(6) 0.106(4) Uani 1 1 d . U . . .
C8 C 0.3943(10) -0.1085(9) 0.6612(6) 0.105(4) Uani 1 1 d . U . . .
H8 H 0.365435 -0.158244 0.659002 0.125 Uiso 1 1 calc R . . . .
C5 C 0.3403(10) 0.1181(9) 0.6675(8) 0.110(4) Uani 1 1 d . U . . .
N1 N 0.2042(9) 0.1647(9) 0.500000 0.124(7) Uani 1 2 d S TU P . .
H1 H 0.225086 0.115883 0.500000 0.149 Uiso 1 2 d RS T P . .
C2 C 0.3394(10) 0.2685(10) 0.6692(7) 0.122(5) Uani 1 1 d . U . . .
H2 H 0.278764 0.257201 0.673720 0.147 Uiso 1 1 calc R . . . .
C3 C 0.3667(14) 0.3183(9) 0.7224(6) 0.158(8) Uani 1 1 d . U . . .
H3A H 0.393519 0.282981 0.751032 0.237 Uiso 1 1 calc GR . . . .
H3B H 0.318119 0.343844 0.740215 0.237 Uiso 1 1 calc GR . . . .
H3C H 0.405937 0.359913 0.709773 0.237 Uiso 1 1 calc GR . . . .
C15 C 0.1590(15) 0.1806(14) 0.5507(9) 0.178(9) Uani 1 1 d . U . . .
H15A H 0.099741 0.182249 0.541303 0.268 Uiso 1 1 calc GR . . . .
H15B H 0.176148 0.232697 0.566853 0.268 Uiso 1 1 calc GR . . . .
H15C H 0.169378 0.138139 0.579531 0.268 Uiso 1 1 calc GR . . . .
C16 C 0.4304(15) 0.5347(11) 0.6688(11) 0.195(10) Uani 1 1 d . U . . .
H16A H 0.403697 0.575858 0.644577 0.292 Uiso 1 1 d R . . . .
H16B H 0.454687 0.560018 0.703527 0.292 Uiso 1 1 d R . . . .
H16C H 0.389047 0.494758 0.680937 0.292 Uiso 1 1 d R . . . .
N2 N 0.500000 0.500000 0.6374(16) 0.17(2) Uani 0.5 2 d S TU P . .
H2A H 0.516280 0.533880 0.610213 0.208 Uiso 0.25 1 d R . . . .
O1 O 0.4543(13) 0.4697(12) 0.500000 0.175(7) Uani 1 2 d S TU P . .
H1A H 0.484577 0.427099 0.477198 0.262 Uiso 0.5 1 d GR . . . .
H1B H 0.425169 0.501561 0.468808 0.262 Uiso 0.5 1 d GR . . . .
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'
Cd Cd -0.8075 1.2024 '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'
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
O3 Cd1 O2 53.7(4) . . ?
O3 Cd1 O5 93.6(2) . . ?
O3 Cd1 O5 93.6(2) . 10_556 ?
O3 Cd1 O4 94.5(4) . . ?
O3 Cd1 O4 94.5(4) . 10_556 ?
O3 Cd1 O1 148.0(6) . . ?
O5 Cd1 O2 91.5(2) 10_556 . ?
O5 Cd1 O2 91.5(2) . . ?
O5 Cd1 O5 172.7(4) 10_556 . ?
O4 Cd1 O2 133.4(3) 10_556 . ?
O4 Cd1 O2 133.4(3) . . ?
O4 Cd1 O5 127.4(3) . 10_556 ?
O4 Cd1 O5 53.5(3) . . ?
O4 Cd1 O5 127.4(3) 10_556 . ?
O4 Cd1 O5 53.5(3) 10_556 10_556 ?
O4 Cd1 O4 74.1(5) 10_556 . ?
O4 Cd1 O1 110.8(5) 10_556 . ?
O4 Cd1 O1 110.8(5) . . ?
O1 Cd1 O2 94.2(6) . . ?
O1 Cd1 O5 86.6(2) . 10_556 ?
O1 Cd1 O5 86.6(2) . . ?
C11 O2 Cd1 90.8(8) . . ?
C11 O2 Cd1 90.8(8) 10_556 . ?
C11 O2 C11 0.0(14) 10_556 . ?
C11 O3 Cd1 94.6(7) 10_556 . ?
C11 O3 Cd1 94.6(7) . . ?
C11 O3 C11 0.0(10) 10_556 . ?
O2 C11 O3 120.9(11) . . ?
O2 C11 C12 121.7(13) . . ?
O3 C11 C12 117.4(12) . . ?
C11 C11 O2 0(10) 10_556 . ?
C11 C11 O3 0(10) 10_556 . ?
C11 C11 C12 0(10) 10_556 . ?
C1 O5 Cd1 90.3(8) . . ?
C10 C10 C6 116.5(11) 2_655 2_655 ?
C9 C10 C10 121.2(11) . 2_655 ?
C9 C10 C6 122.4(10) . 2_655 ?
C1 O4 Cd1 91.7(8) . . ?
C12 C14 H14 119.9 . . ?
C13 C14 H14 119.9 9_566 . ?
C13 C14 C12 120.2(13) 9_566 . ?
C11 C12 C11 0.0(10) 10_556 . ?
C14 C12 C11 120.2(12) . . ?
C14 C12 C11 120.2(12) . 10_556 ?
C13 C12 C11 119.6(13) . 10_556 ?
C13 C12 C11 119.6(13) . . ?
C13 C12 C14 120.2(11) . . ?
C4 N3 C2 109.1(12) . . ?
C5 N3 C4 135.0(13) . . ?
C5 N3 C2 115.7(13) . . ?
C10 C6 C5 119.5(12) 2_655 . ?
C7 C6 C10 119.6(11) . 2_655 ?
C7 C6 C5 120.9(12) . . ?
C6 C7 H7 120.8 . . ?
C6 C7 C8 118.5(12) . . ?
C8 C7 H7 120.8 . . ?
N3 C4 C9 113.4(10) . 2_655 ?
O7 C4 N3 134.3(15) . . ?
O7 C4 C9 112.1(14) . 2_655 ?
C14 C13 H13 120.2 9_566 . ?
C12 C13 C14 119.6(13) . 9_566 ?
C12 C13 H13 120.2 . . ?
C10 C9 C4 115.6(11) . 2_655 ?
C8 C9 C10 120.1(12) . . ?
C8 C9 C4 124.3(12) . 2_655 ?
O5 C1 O4 124.4(13) . . ?
O5 C1 C2 115.9(13) . . ?
O4 C1 C2 118.6(13) . . ?
C7 C8 H8 117.9 . . ?
C9 C8 C7 124.1(13) . . ?
C9 C8 H8 117.9 . . ?
N3 C5 C6 113.7(14) . . ?
O6 C5 N3 125.2(17) . . ?
O6 C5 C6 121.1(17) . . ?
C15 N1 H1 112.1 10_556 . ?
C15 N1 H1 112.1 . . ?
C15 N1 C15 112(2) 10_556 . ?
N3 C2 H2 107.4 . . ?
C1 C2 N3 107.9(11) . . ?
C1 C2 H2 107.4 . . ?
C3 C2 N3 110.9(12) . . ?
C3 C2 C1 115.5(14) . . ?
C3 C2 H2 107.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.4 . . ?
H16B C16 H16C 109.5 . . ?
N2 C16 H16A 109.7 . . ?
N2 C16 H16B 105.2 . . ?
N2 C16 H16C 113.5 . . ?
C16 N2 C16 121(3) 2_665 . ?
C16 N2 H2A 109.1(13) 2_665 2_665 ?
C16 N2 H2A 111.9 2_665 . ?
C16 N2 H2A 109.1 . . ?
C16 N2 H2A 111.9(13) . 2_665 ?
H2A N2 H2A 90.0 . 2_665 ?
Cd1 O1 H1A 87.9 . . ?
Cd1 O1 H1B 86.8 . . ?
H1A O1 H1B 103.3 . . ?
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
Cd1 O2 2.427(9) . ?
Cd1 O3 2.326(9) . ?
Cd1 O5 2.400(9) 10_556 ?
Cd1 O5 2.400(9) . ?
Cd1 O4 2.371(10) 10_556 ?
Cd1 O4 2.371(10) . ?
Cd1 O1 2.384(19) . ?
O2 C11 1.217(16) 10_556 ?
O2 C11 1.217(16) . ?
O3 C11 1.255(15) . ?
O3 C11 1.255(15) 10_556 ?
C11 C11 0.00(3) 10_556 ?
C11 C12 1.520(15) . ?
O5 C1 1.214(14) . ?
C10 C10 1.406(19) 2_655 ?
C10 C6 1.434(15) 2_655 ?
C10 C9 1.380(14) . ?
O4 C1 1.212(16) . ?
C14 H14 0.9300 . ?
C14 C12 1.398(19) . ?
C14 C13 1.368(15) 9_566 ?
C12 C13 1.358(19) . ?
N3 C4 1.324(16) . ?
N3 C5 1.269(18) . ?
N3 C2 1.612(18) . ?
C6 C7 1.374(17) . ?
C6 C5 1.523(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.390(19) . ?
C4 O7 1.169(14) . ?
C4 C9 1.615(18) 2_655 ?
C13 H13 0.9300 . ?
C9 C8 1.270(18) . ?
O6 C5 1.142(17) . ?
C1 C2 1.54(2) . ?
C8 H8 0.9300 . ?
N1 H1 0.8599 . ?
N1 C15 1.37(2) . ?
N1 C15 1.37(2) 10_556 ?
C2 H2 0.9800 . ?
C2 C3 1.50(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9596 . ?
C16 H16C 0.9603 . ?
C16 N2 1.42(2) . ?
N2 H2A 0.8600 . ?
N2 H2A 0.8600 2_665 ?
O1 H1A 0.9851 . ?
O1 H1B 0.9835 . ?
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
Cd1 O2 C11 O3 0.0 . . . . ?
Cd1 O2 C11 C11 0.0 . . . 10_556 ?
Cd1 O2 C11 C12 180.0 . . . . ?
Cd1 O3 C11 O2 0.0 . . . . ?
Cd1 O3 C11 C11 0.0 . . . 10_556 ?
Cd1 O3 C11 C12 180.0 . . . . ?
Cd1 O5 C1 O4 2.7(17) . . . . ?
Cd1 O5 C1 C2 -165.0(12) . . . . ?
Cd1 O4 C1 O5 -2.7(18) . . . . ?
Cd1 O4 C1 C2 164.6(12) . . . . ?
O2 C11 C12 C11 0.0 . . . 10_556 ?
O2 C11 C12 C14 0.0 . . . . ?
O2 C11 C12 C13 180.0 . . . . ?
O3 C11 C12 C11 0(100) . . . 10_556 ?
O3 C11 C12 C14 180.0 . . . . ?
O3 C11 C12 C13 0.0 . . . . ?
C11 O2 C11 O3 0(100) 10_556 . . . ?
C11 O2 C11 C12 0.0 10_556 . . . ?
C11 O3 C11 O2 0(100) 10_556 . . . ?
C11 O3 C11 C12 0.0 10_556 . . . ?
C11 C11 C12 C14 0.0 10_556 . . . ?
C11 C11 C12 C13 0.0 10_556 . . . ?
C11 C12 C13 C14 180.0 10_556 . . 9_566 ?
C11 C12 C13 C14 180.0 . . . 9_566 ?
O5 C1 C2 N3 -158.2(13) . . . . ?
O5 C1 C2 C3 -34(2) . . . . ?
C10 C10 C9 C4 179.0(6) 2_655 . . 2_655 ?
C10 C10 C9 C8 0.9(15) 2_655 . . . ?
C10 C6 C7 C8 3.1(18) 2_655 . . . ?
C10 C6 C5 N3 1.2(19) 2_655 . . . ?
C10 C6 C5 O6 179.4(16) 2_655 . . . ?
C10 C9 C8 C7 -2(2) . . . . ?
O4 C1 C2 N3 33.4(19) . . . . ?
O4 C1 C2 C3 158.0(16) . . . . ?
C14 C12 C13 C14 0.0 . . . 9_566 ?
C6 C10 C9 C4 0.0(15) 2_655 . . 2_655 ?
C6 C10 C9 C8 -178.1(11) 2_655 . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C6 C5 N3 -176.9(13) . . . . ?
C7 C6 C5 O6 1(2) . . . . ?
C4 N3 C5 C6 5(2) . . . . ?
C4 N3 C5 O6 -172.7(16) . . . . ?
C4 N3 C2 C1 65.2(15) . . . . ?
C4 N3 C2 C3 -62.1(16) . . . . ?
C4 C9 C8 C7 -180.0(12) 2_655 . . . ?
C13 C14 C12 C11 180.0 9_566 . . 10_556 ?
C13 C14 C12 C11 180.0 9_566 . . . ?
C13 C14 C12 C13 0.0 9_566 . . . ?
C5 N3 C4 O7 167.5(17) . . . . ?
C5 N3 C4 C9 -8(2) . . . 2_655 ?
C5 N3 C2 C1 -110.2(15) . . . . ?
C5 N3 C2 C3 122.5(16) . . . . ?
C5 C6 C7 C8 -178.8(13) . . . . ?
C2 N3 C4 O7 -7(2) . . . . ?
C2 N3 C4 C9 177.4(9) . . . 2_655 ?
C2 N3 C5 C6 179.3(11) . . . . ?
C2 N3 C5 O6 1(3) . . . . ?
