#------------------------------------------------------------------------------
#$Date: 2022-11-16 01:34:19 +0200 (Wed, 16 Nov 2022) $
#$Revision: 279301 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/58/7245839.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_7245839
loop_
_publ_author_name
'Geng, Jun'
'Lin, Hongyan'
'Li, Xiaohui'
'Lu, Junjun'
'Wang, XiuLi'
_publ_section_title
;
 Improvement of the fluorescent sensing biomarker 3-nitrotyrosine for a
 new luminescent coordination polymer by size regulation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01397E
_journal_year                    2022
_chemical_formula_moiety         'C44 H30 Cd3 N4 O16, 2(H2 O)'
_chemical_formula_sum            'C44 H34 Cd3 N4 O18'
_chemical_formula_weight         1243.95
_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     iterative
_audit_creation_date             2022-04-08
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-06-15 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                100.645(2)
_cell_angle_beta                 99.837(2)
_cell_angle_gamma                116.544(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7026(12)
_cell_length_b                   9.9293(13)
_cell_length_c                   12.8415(16)
_cell_measurement_reflns_used    1217
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.56
_cell_measurement_theta_min      2.40
_cell_volume                     1041.5(2)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0793
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5766
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.084
_diffrn_reflns_theta_max         25.084
_diffrn_reflns_theta_min         1.685
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.950
_refine_diff_density_min         -1.746
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         3671
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0501
_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)+(0.0590P)²+3.4226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1373
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2547
_reflns_number_total             3671
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01397e2.cif
_cod_data_source_block           l1cd
_cod_database_code               7245839
_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.
;
_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 O(H,H) groups
2. Restrained distances
 H1Wa-H3b
 2.2 with sigma of 0.02
 H1Wb-H3b
 2.2 with sigma of 0.02
 H2-H18
 2.2 with sigma of 0.02
3.a Riding coordinates:
 O1W(H1Wa,H1Wb)
3.b Secondary CH2 refined with riding coordinates:
 O3(H3a,H3b)
3.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C6(H6), C7(H7), C11(H11), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C20(H20), C21(H21), C22(H22)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Cd1 Cd 0.53995(7) 0.27093(7) 0.84868(5) 0.0251(2) Uani 1 1 d . . . . .
Cd2 Cd 1.500000 1.000000 1.000000 0.0313(3) Uani 1 2 d S . P . .
O4 O 1.2640(6) 0.9445(7) 0.9049(5) 0.0313(14) Uani 1 1 d . . . . .
O6 O 0.5878(7) 1.0650(7) 0.8508(5) 0.0302(14) Uani 1 1 d . . . . .
O5 O 1.2921(7) 1.1706(7) 0.8769(5) 0.0325(14) Uani 1 1 d . . . . .
O9 O 0.5283(7) 0.5434(7) 0.8604(5) 0.0353(15) Uani 1 1 d . . . . .
O2 O 0.7409(8) 0.5119(7) 0.8757(6) 0.0396(16) Uani 1 1 d . . . . .
O3 O 0.6080(7) 0.2931(7) 1.0457(5) 0.0377(16) Uani 1 1 d . . . . .
H3A H 0.548684 0.329348 1.085575 0.057 Uiso 1 1 calc R U . . .
H3B H 0.722521 0.354856 1.082919 0.057 Uiso 1 1 calc DR U . . .
O7 O 0.7883(8) 1.2256(8) 0.7995(6) 0.0510(19) Uani 1 1 d . . . . .
N1 N 0.3966(9) 0.2002(9) 0.6673(6) 0.0313(17) Uani 1 1 d . . . . .
N2 N 0.0697(9) 0.2495(9) 0.5400(6) 0.0354(18) Uani 1 1 d . . . . .
H2 H 0.077443 0.308212 0.601474 0.043 Uiso 1 1 calc DR U . . .
O1 O -0.0720(9) 0.1413(10) 0.3597(6) 0.059(2) Uani 1 1 d . . . . .
C1 C 0.7077(9) 0.8540(9) 0.8473(6) 0.0216(17) Uani 1 1 d . . . . .
H1 H 0.598705 0.814996 0.840242 0.026 Uiso 1 1 calc R U . . .
C2 C 0.7761(9) 0.7590(9) 0.8624(6) 0.0228(17) Uani 1 1 d . . . . .
C3 C 1.0331(9) 0.9708(9) 0.8677(6) 0.0197(17) Uani 1 1 d . . . . .
C4 C 0.7245(10) 1.1087(9) 0.8306(7) 0.0249(18) Uani 1 1 d . . . . .
C5 C 0.8012(10) 1.0072(9) 0.8428(6) 0.0230(18) Uani 1 1 d . . . . .
C6 C 0.9637(9) 1.0643(10) 0.8522(6) 0.0219(17) Uani 1 1 d . . . . .
H6 H 1.026304 1.165440 0.848099 0.026 Uiso 1 1 calc R U . . .
C7 C 0.9390(9) 0.8201(9) 0.8726(6) 0.0208(17) Uani 1 1 d . . . . .
H7 H 0.985957 0.758096 0.883035 0.025 Uiso 1 1 calc R U . . .
C8 C 0.1773(10) 0.1960(10) 0.5455(7) 0.0270(19) Uani 1 1 d . . . . .
C9 C 1.2115(10) 1.0363(10) 0.8842(6) 0.0253(18) Uani 1 1 d . . . . .
C10 C 0.6741(11) 0.5934(10) 0.8677(7) 0.030(2) Uani 1 1 d . . . . .
C11 C 0.2837(11) 0.2394(11) 0.6494(7) 0.031(2) Uani 1 1 d . . . . .
H11 H 0.274272 0.299670 0.709509 0.037 Uiso 1 1 calc R U . . .
C12 C -0.0496(11) 0.2231(11) 0.4503(7) 0.033(2) Uani 1 1 d . . . . .
C13 C -0.1524(11) 0.2949(11) 0.4715(7) 0.034(2) Uani 1 1 d . . . . .
C14 C 0.1962(11) 0.1094(11) 0.4563(7) 0.037(2) Uani 1 1 d . . . . .
H14 H 0.130185 0.079705 0.385106 0.045 Uiso 1 1 calc R U . . .
C15 C 0.4131(12) 0.1152(11) 0.5806(8) 0.039(2) Uani 1 1 d . . . . .
H15 H 0.492736 0.087210 0.591743 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3126(12) 0.0689(12) 0.4747(8) 0.043(2) Uani 1 1 d . . . . .
H16 H 0.325169 0.009568 0.415837 0.052 Uiso 1 1 calc R U . . .
C17 C -0.2531(12) 0.2952(12) 0.3820(8) 0.047(3) Uani 1 1 d . . . . .
H17 H -0.257202 0.251280 0.310156 0.057 Uiso 1 1 calc R U . . .
C18 C -0.1482(12) 0.3670(12) 0.5790(8) 0.048(3) Uani 1 1 d . . . . .
H18 H -0.080751 0.368235 0.640464 0.058 Uiso 1 1 calc DR U . . .
C19 C -0.3413(14) 0.4324(12) 0.5076(11) 0.052(3) Uani 1 1 d . . . . .
C20 C -0.2402(14) 0.4337(13) 0.5934(10) 0.052(3) Uani 1 1 d . . . . .
H20 H -0.233420 0.482040 0.664896 0.063 Uiso 1 1 calc R U . . .
C21 C -0.3484(13) 0.3625(13) 0.4012(10) 0.056(3) Uani 1 1 d . . . . .
H21 H -0.418748 0.360742 0.341198 0.068 Uiso 1 1 calc R U . . .
C22 C -0.4424(14) 0.5056(14) 0.5346(10) 0.058(3) Uani 1 1 d . . . . .
H22 H -0.417455 0.563018 0.607672 0.069 Uiso 1 1 calc R U . . .
O1W O 0.9275(11) 0.4877(12) 1.1152(12) 0.157(6) Uani 1 1 d . . . . .
H1WA H 0.970317 0.524732 1.184831 0.235 Uiso 1 1 d DR U . . .
H1WB H 0.943277 0.567952 1.093621 0.235 Uiso 1 1 d DR U . . .
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
O5 Cd1 O3 78.7(2) 1_445 . ?
O5 Cd1 N1 83.7(2) 1_445 . ?
O2 Cd1 O5 135.0(2) . 1_445 ?
O2 Cd1 O3 92.3(2) . . ?
O2 Cd1 N1 103.2(3) . . ?
N1 Cd1 O3 161.9(2) . . ?
O4 Cd2 O4 180.0 2_877 . ?
O4 Cd2 O6 86.8(2) 2_877 2_777 ?
O4 Cd2 O6 93.2(2) . 2_777 ?
O4 Cd2 O6 93.2(2) 2_877 1_655 ?
O4 Cd2 O6 86.8(2) . 1_655 ?
O4 Cd2 O3 86.7(2) . 2_767 ?
O4 Cd2 O3 93.3(2) 2_877 2_767 ?
O4 Cd2 O3 86.7(2) 2_877 1_665 ?
O4 Cd2 O3 93.3(2) . 1_665 ?
O6 Cd2 O6 180.0 2_777 1_655 ?
O6 Cd2 O3 104.47(19) 2_777 1_665 ?
O6 Cd2 O3 75.53(19) 2_777 2_767 ?
O6 Cd2 O3 75.53(19) 1_655 1_665 ?
O6 Cd2 O3 104.47(19) 1_655 2_767 ?
O3 Cd2 O3 180.0 2_767 1_665 ?
C9 O4 Cd2 129.7(5) . . ?
Cd1 O6 Cd2 99.89(19) 1_565 1_455 ?
C4 O6 Cd1 104.8(5) . 1_565 ?
C4 O6 Cd2 132.7(5) . 1_455 ?
C9 O5 Cd1 125.8(5) . 1_665 ?
C10 O2 Cd1 104.4(6) . . ?
Cd1 O3 Cd2 90.45(18) . 1_445 ?
Cd1 O3 H3A 113.6 . . ?
Cd1 O3 H3B 113.6 . . ?
Cd2 O3 H3A 113.6 1_445 . ?
Cd2 O3 H3B 113.6 1_445 . ?
H3A O3 H3B 110.8 . . ?
C4 O7 Cd1 82.8(5) . 1_565 ?
C11 N1 Cd1 116.1(5) . . ?
C11 N1 C15 118.5(8) . . ?
C15 N1 Cd1 125.2(6) . . ?
C8 N2 H2 115.3 . . ?
C8 N2 C12 129.4(7) . . ?
C12 N2 H2 115.3 . . ?
C2 C1 H1 119.6 . . ?
C2 C1 C5 120.8(7) . . ?
C5 C1 H1 119.6 . . ?
C1 C2 C10 120.5(7) . . ?
C7 C2 C1 118.4(7) . . ?
C7 C2 C10 121.1(7) . . ?
C6 C3 C9 120.1(7) . . ?
C7 C3 C6 119.6(7) . . ?
C7 C3 C9 120.2(7) . . ?
O6 C4 C5 117.5(7) . . ?
O7 C4 O6 121.6(7) . . ?
O7 C4 C5 120.9(7) . . ?
C1 C5 C4 119.3(7) . . ?
C6 C5 C1 119.4(7) . . ?
C6 C5 C4 121.3(7) . . ?
C3 C6 H6 119.9 . . ?
C5 C6 C3 120.2(7) . . ?
C5 C6 H6 119.9 . . ?
C2 C7 H7 119.2 . . ?
C3 C7 C2 121.6(7) . . ?
C3 C7 H7 119.2 . . ?
N2 C8 C11 116.9(7) . . ?
N2 C8 C14 125.9(8) . . ?
C14 C8 C11 117.0(8) . . ?
O4 C9 C3 114.9(7) . . ?
O5 C9 O4 126.4(8) . . ?
O5 C9 C3 118.7(7) . . ?
O9 C10 C2 119.3(8) . . ?
O2 C10 O9 123.4(8) . . ?
O2 C10 C2 117.2(8) . . ?
N1 C11 C8 123.9(8) . . ?
N1 C11 H11 118.0 . . ?
C8 C11 H11 118.0 . . ?
N2 C12 C13 116.8(8) . . ?
O1 C12 N2 120.9(8) . . ?
O1 C12 C13 122.2(8) . . ?
C17 C13 C12 118.3(8) . . ?
C17 C13 C18 118.3(8) . . ?
C18 C13 C12 123.4(8) . . ?
C8 C14 H14 120.5 . . ?
C16 C14 C8 119.0(8) . . ?
C16 C14 H14 120.5 . . ?
N1 C15 H15 119.6 . . ?
N1 C15 C16 120.8(8) . . ?
C16 C15 H15 119.6 . . ?
C14 C16 C15 120.6(8) . . ?
C14 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C13 C17 H17 120.7 . . ?
C13 C17 C21 118.5(10) . . ?
C21 C17 H17 120.7 . . ?
C13 C18 H18 119.5 . . ?
C20 C18 C13 121.0(10) . . ?
C20 C18 H18 119.5 . . ?
C20 C19 C21 118.7(10) . . ?
C20 C19 C22 116.7(10) . . ?
C21 C19 C22 124.6(11) . . ?
C18 C20 H20 119.2 . . ?
C19 C20 C18 121.7(10) . . ?
C19 C20 H20 119.2 . . ?
C17 C21 H21 119.1 . . ?
C19 C21 C17 121.8(10) . . ?
C19 C21 H21 119.1 . . ?
C19 C22 H22 117.8 . . ?
C22 C22 C19 124.4(15) 2_466 . ?
C22 C22 H22 117.8 2_466 . ?
H1WA O1W H1WB 104.5 . . ?
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
Cd1 O5 2.280(5) 1_445 ?
Cd1 O2 2.222(6) . ?
Cd1 O3 2.445(6) . ?
Cd1 N1 2.296(7) . ?
Cd2 O4 2.170(5) . ?
Cd2 O4 2.170(5) 2_877 ?
Cd2 O6 2.310(5) 2_777 ?
Cd2 O6 2.310(5) 1_655 ?
Cd2 O3 2.519(6) 2_767 ?
Cd2 O3 2.519(6) 1_665 ?
O4 C9 1.271(10) . ?
O6 C4 1.288(9) . ?
O5 C9 1.241(10) . ?
O9 C10 1.252(10) . ?
O2 C10 1.250(10) . ?
O3 H3A 0.9700 . ?
O3 H3B 0.9700 . ?
O7 C4 1.225(10) . ?
N1 C11 1.316(10) . ?
N1 C15 1.346(11) . ?
N2 H2 0.8600 . ?
N2 C8 1.364(10) . ?
N2 C12 1.377(11) . ?
O1 C12 1.211(10) . ?
C1 H1 0.9300 . ?
C1 C2 1.397(11) . ?
C1 C5 1.399(11) . ?
C2 C7 1.388(11) . ?
C2 C10 1.515(11) . ?
C3 C6 1.391(11) . ?
C3 C7 1.382(11) . ?
C3 C9 1.511(11) . ?
C4 C5 1.512(10) . ?
C5 C6 1.390(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C11 1.397(12) . ?
C8 C14 1.391(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.496(12) . ?
C13 C17 1.377(13) . ?
C13 C18 1.417(12) . ?
C14 H14 0.9300 . ?
C14 C16 1.357(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(13) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C21 1.390(14) . ?
C18 H18 0.9300 . ?
C18 C20 1.346(13) . ?
C19 C20 1.337(16) . ?
C19 C21 1.389(15) . ?
C19 C22 1.508(15) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C22 1.25(2) 2_466 ?
C22 H22 0.9300 . ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8501 . ?
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 O6 C4 O7 -10.8(10) 1_565 . . . ?
Cd1 O6 C4 C5 171.3(5) 1_565 . . . ?
Cd1 O5 C9 O4 18.7(11) 1_665 . . . ?
Cd1 O5 C9 C3 -161.4(5) 1_665 . . . ?
Cd1 O2 C10 O9 8.1(10) . . . . ?
Cd1 O2 C10 C2 -169.6(6) . . . . ?
Cd1 O7 C4 O6 8.6(8) 1_565 . . . ?
Cd1 O7 C4 C5 -173.6(7) 1_565 . . . ?
Cd1 N1 C11 C8 -175.1(7) . . . . ?
Cd1 N1 C15 C16 175.3(7) . . . . ?
Cd2 O4 C9 O5 29.1(12) . . . . ?
Cd2 O4 C9 C3 -150.8(5) . . . . ?
Cd2 O6 C4 O7 -129.8(8) 1_455 . . . ?
Cd2 O6 C4 C5 52.3(10) 1_455 . . . ?
O6 C4 C5 C1 16.0(11) . . . . ?
O6 C4 C5 C6 -162.5(7) . . . . ?
O7 C4 C5 C1 -161.9(8) . . . . ?
O7 C4 C5 C6 19.6(12) . . . . ?
N1 C15 C16 C14 0.5(15) . . . . ?
N2 C8 C11 N1 -178.3(8) . . . . ?
N2 C8 C14 C16 177.9(9) . . . . ?
N2 C12 C13 C17 168.6(9) . . . . ?
N2 C12 C13 C18 -9.4(13) . . . . ?
O1 C12 C13 C17 -13.6(14) . . . . ?
O1 C12 C13 C18 168.4(10) . . . . ?
C1 C2 C7 C3 -0.3(11) . . . . ?
C1 C2 C10 O9 -1.3(11) . . . . ?
C1 C2 C10 O2 176.5(7) . . . . ?
C1 C5 C6 C3 -1.0(11) . . . . ?
C2 C1 C5 C4 -177.8(7) . . . . ?
C2 C1 C5 C6 0.7(11) . . . . ?
C4 C5 C6 C3 177.5(7) . . . . ?
C5 C1 C2 C7 -0.1(11) . . . . ?
C5 C1 C2 C10 179.8(7) . . . . ?
C6 C3 C7 C2 0.0(11) . . . . ?
C6 C3 C9 O4 175.6(7) . . . . ?
C6 C3 C9 O5 -4.4(10) . . . . ?
C7 C2 C10 O9 178.5(7) . . . . ?
C7 C2 C10 O2 -3.6(11) . . . . ?
C7 C3 C6 C5 0.6(11) . . . . ?
C7 C3 C9 O4 -1.7(10) . . . . ?
C7 C3 C9 O5 178.4(7) . . . . ?
C8 N2 C12 O1 0.5(15) . . . . ?
C8 N2 C12 C13 178.2(8) . . . . ?
C8 C14 C16 C15 -1.0(15) . . . . ?
C9 C3 C6 C5 -176.6(7) . . . . ?
C9 C3 C7 C2 177.3(7) . . . . ?
C10 C2 C7 C3 179.9(7) . . . . ?
C11 N1 C15 C16 -0.4(13) . . . . ?
C11 C8 C14 C16 1.6(13) . . . . ?
C12 N2 C8 C11 -178.7(9) . . . . ?
C12 N2 C8 C14 5.0(15) . . . . ?
C12 C13 C17 C21 -179.7(9) . . . . ?
C12 C13 C18 C20 178.2(10) . . . . ?
C13 C17 C21 C19 1.7(17) . . . . ?
C13 C18 C20 C19 1.3(17) . . . . ?
C14 C8 C11 N1 -1.6(14) . . . . ?
C15 N1 C11 C8 1.0(13) . . . . ?
C17 C13 C18 C20 0.2(15) . . . . ?
C18 C13 C17 C21 -1.6(15) . . . . ?
C20 C19 C21 C17 -0.3(17) . . . . ?
C20 C19 C22 C22 -169.5(16) . . . 2_466 ?
C21 C19 C20 C18 -1.2(17) . . . . ?
C21 C19 C22 C22 9(2) . . . 2_466 ?
C22 C19 C20 C18 177.8(10) . . . . ?
C22 C19 C21 C17 -179.2(10) . . . . ?
