#------------------------------------------------------------------------------
#$Date: 2023-04-29 01:53:50 +0300 (Sat, 29 Apr 2023) $
#$Revision: 282913 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712893.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_7712893
loop_
_publ_author_name
'Kokina, T. E.'
'Shekhovtsov, Nikita'
'Vasilyev, Evgene S.'
'Glinskaya, Ludmila'
'Mikheilis, Alexsandr V.'
'Plyusnin, Victor F.'
'Tkachev, Alexey V.'
'Bushuev, Mark B.'
_publ_section_title
;
 Efficient emission of Zn(II) and Cd(II) complexes with nopinane-annelated
 4,5-diazafluorene and 4,5-diazafluoren-9-one ligands: how slight
 structural modification alters fluorescence mechanism
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00904A
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C25 H26 Cd Cl2 N2 O, H2 O'
_chemical_formula_sum            'C25 H28 Cd Cl2 N2 O2'
_chemical_formula_weight         571.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-25
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-25 deposited with the CCDC.	2023-04-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.520(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9333(3)
_cell_length_b                   28.6315(14)
_cell_length_c                   12.6065(7)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.80
_cell_measurement_theta_min      2.17
_cell_volume                     2468.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40701
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         30.032
_diffrn_reflns_theta_min         1.786
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1355 before and 0.0553 after correction.
The Ratio of minimum to maximum transmission is 0.8493.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details
;
 Flack x determined using 3735 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     591
_refine_ls_number_reflns         12477
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0342
_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)+(0.0361P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0776
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    0.928
_reflns_Friedel_fraction_max     0.745
_reflns_number_gt                10189
_reflns_number_total             12477
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00904a2.cif
_cod_data_source_block           t742
_cod_database_code               7712893
_shelx_shelxl_version_number     2014/7
_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   0.967
_shelx_estimated_absorpt_t_min   0.840
_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, All O(H,H) groups
2.a Free rotating group:
 O3(H3A,H3B), O4(H4C,H4D)
2.b Ternary CH refined with riding coordinates:
 C17(H17), C1(H1), C19(H19), C5(H5), C17A(H17A), C19A(H19A), C1A(H1A), C5A(H5A)
2.c Secondary CH2 refined with riding coordinates:
 C20A(H20A,H20B), C20(H20C,H20D), C4(H4A,H4B), C23(H23A,H23B), C6(H6A,H6B),
 C23A(H23C,H23D), C7A(H7AA,H7AB), C4A(H4AA,H4AB)
2.d Aromatic/amide H refined with riding coordinates:
 C15(H15), C15A(H15A), C10(H10), C10A(H10A)
2.e Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C8(H8A,H8B,H8C), C25(H25A,H25B,H25C), C9(H9A,H9B,H9C),
 C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,
 H9AC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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 0.46082(4) 0.51072(2) 0.46236(2) 0.02299(8) Uani 1 1 d . . . . .
Cd2 Cd 0.91693(4) 0.51482(2) 0.33376(2) 0.02308(8) Uani 1 1 d . . . . .
Cl1 Cl 0.79203(17) 0.55547(4) 0.49276(9) 0.0279(3) Uani 1 1 d . . . . .
Cl2 Cl 0.58287(17) 0.47193(4) 0.30194(9) 0.0266(2) Uani 1 1 d . . . . .
Cl4 Cl 1.14031(17) 0.45807(4) 0.45563(9) 0.0258(2) Uani 1 1 d . . . . .
Cl3 Cl 0.24119(17) 0.56632(4) 0.33650(9) 0.0258(2) Uani 1 1 d . . . . .
O1 O 0.4904(5) 0.46106(13) 0.9635(3) 0.0331(8) Uani 1 1 d . . . . .
O2 O 0.8977(5) 0.54471(13) -0.1762(3) 0.0323(8) Uani 1 1 d . . . . .
O3 O 0.3629(6) 0.53875(15) 1.0978(3) 0.0436(9) Uani 1 1 d G . . . .
H3A H 0.3539 0.5358 1.1654 0.065 Uiso 1 1 d G U . . .
H3B H 0.3924 0.5119 1.0725 0.065 Uiso 1 1 d G U . . .
O4 O 1.0358(6) 0.46692(16) -0.2997(3) 0.0474(10) Uani 1 1 d G . . . .
H4C H 1.0142 0.4941 -0.2728 0.071 Uiso 1 1 d G U . . .
H4D H 1.0690 0.4733 -0.3617 0.071 Uiso 1 1 d G U . . .
N1 N 0.5745(5) 0.45114(13) 0.5967(3) 0.0221(8) Uani 1 1 d . . . . .
N2A N 0.9538(5) 0.47166(13) 0.1676(3) 0.0224(8) Uani 1 1 d . . . . .
N2 N 0.3954(6) 0.54402(13) 0.6309(3) 0.0215(8) Uani 1 1 d . . . . .
N1A N 0.8271(5) 0.57026(13) 0.1885(3) 0.0215(8) Uani 1 1 d . . . . .
C20A C 1.0087(8) 0.38992(17) 0.2226(4) 0.0327(11) Uani 1 1 d . . . . .
H20A H 0.8871 0.3890 0.2541 0.039 Uiso 1 1 calc R U . . .
H20B H 1.1188 0.3970 0.2811 0.039 Uiso 1 1 calc R U . . .
C22A C 0.9269(6) 0.50268(15) 0.0880(4) 0.0230(10) Uani 1 1 d . . . . .
C17 C 0.2025(7) 0.63729(17) 0.7929(4) 0.0278(10) Uani 1 1 d . . . . .
H17 H 0.1833 0.6426 0.8689 0.033 Uiso 1 1 calc R U . . .
C1 C 0.7790(8) 0.33353(17) 0.6803(4) 0.0321(11) Uani 1 1 d . . . . .
H1 H 0.8082 0.3141 0.7469 0.039 Uiso 1 1 calc R U . . .
C14 C 0.4299(6) 0.5167(2) 0.8154(3) 0.0245(9) Uani 1 1 d . . . . .
C12A C 0.8683(7) 0.55108(16) 0.0986(4) 0.0223(9) Uani 1 1 d . . . . .
C16 C 0.2979(7) 0.59215(16) 0.7714(4) 0.0249(10) Uani 1 1 d . . . . .
C2 C 0.6838(7) 0.37979(16) 0.6921(4) 0.0258(10) Uani 1 1 d . . . . .
C16A C 1.0191(7) 0.41546(17) 0.0337(4) 0.0264(10) Uani 1 1 d . . . . .
C11A C 0.8536(7) 0.57329(16) -0.0009(4) 0.0242(10) Uani 1 1 d . . . . .
C21 C 0.3196(7) 0.58406(15) 0.6638(4) 0.0235(9) Uani 1 1 d . . . . .
C3 C 0.6517(7) 0.40812(16) 0.5985(4) 0.0239(10) Uani 1 1 d . . . . .
C15 C 0.3545(7) 0.55773(17) 0.8483(4) 0.0256(10) Uani 1 1 d . . . . .
H15 H 0.3415 0.5624 0.9214 0.031 Uiso 1 1 calc R U . . .
C13A C 0.9036(7) 0.53835(17) -0.0805(4) 0.0259(10) Uani 1 1 d . . . . .
C20 C 0.2500(7) 0.62136(17) 0.5811(4) 0.0271(10) Uani 1 1 d . . . . .
H20C H 0.1537 0.6077 0.5225 0.033 Uiso 1 1 calc R U . . .
H20D H 0.3622 0.6331 0.5494 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7057(8) 0.38869(17) 0.4964(4) 0.0296(11) Uani 1 1 d . . . . .
H4A H 0.7972 0.4103 0.4689 0.036 Uiso 1 1 calc R U . . .
H4B H 0.5867 0.3860 0.4413 0.036 Uiso 1 1 calc R U . . .
C14A C 0.9505(7) 0.49427(16) -0.0191(4) 0.0236(10) Uani 1 1 d . . . . .
C19 C 0.1559(7) 0.66177(16) 0.6331(4) 0.0265(10) Uani 1 1 d . . . . .
H19 H 0.0981 0.6868 0.5822 0.032 Uiso 1 1 calc R U . . .
C5 C 0.8007(8) 0.34105(18) 0.5159(5) 0.0374(13) Uani 1 1 d . . . . .
H5 H 0.8478 0.3270 0.4523 0.045 Uiso 1 1 calc R U . . .
C15A C 1.0012(7) 0.44959(16) -0.0463(4) 0.0247(10) Uani 1 1 d . . . . .
H15A H 1.0231 0.4424 -0.1170 0.030 Uiso 1 1 calc R U . . .
C23 C 0.0169(8) 0.64188(18) 0.7059(4) 0.0308(11) Uani 1 1 d . . . . .
H23A H -0.0446 0.6117 0.6812 0.037 Uiso 1 1 calc R U . . .
H23B H -0.0808 0.6645 0.7239 0.037 Uiso 1 1 calc R U . . .
C6 C 0.9539(8) 0.3428(2) 0.6197(5) 0.0406(13) Uani 1 1 d . . . . .
H6A H 1.0170 0.3736 0.6348 0.049 Uiso 1 1 calc R U . . .
H6B H 1.0516 0.3173 0.6261 0.049 Uiso 1 1 calc R U . . .
C18 C 0.2890(7) 0.67958(17) 0.7365(4) 0.0289(10) Uani 1 1 d . . . . .
C7 C 0.6769(8) 0.30768(17) 0.5763(4) 0.0345(12) Uani 1 1 d . . . . .
C17A C 1.0563(7) 0.36481(17) 0.0153(4) 0.0295(10) Uani 1 1 d . . . . .
H17A H 1.0714 0.3559 -0.0596 0.035 Uiso 1 1 calc R U . . .
C24 C 0.2220(9) 0.72630(19) 0.7752(5) 0.0421(13) Uani 1 1 d . . . . .
H24A H 0.2537 0.7513 0.7277 0.063 Uiso 1 1 calc R U . . .
H24B H 0.2889 0.7322 0.8487 0.063 Uiso 1 1 calc R U . . .
H24C H 0.0804 0.7255 0.7741 0.063 Uiso 1 1 calc R U . . .
C8 C 0.7439(10) 0.25693(18) 0.5711(5) 0.0482(16) Uani 1 1 d . . . . .
H8A H 0.7050 0.2450 0.4978 0.072 Uiso 1 1 calc R U . . .
H8B H 0.6831 0.2379 0.6212 0.072 Uiso 1 1 calc R U . . .
H8C H 0.8865 0.2554 0.5909 0.072 Uiso 1 1 calc R U . . .
C18A C 1.2125(8) 0.34494(17) 0.1071(4) 0.0322(11) Uani 1 1 d . . . . .
C25 C 0.5099(7) 0.68162(19) 0.7377(5) 0.0343(12) Uani 1 1 d . . . . .
H25A H 0.5581 0.6504 0.7239 0.051 Uiso 1 1 calc R U . . .
H25B H 0.5753 0.6926 0.8082 0.051 Uiso 1 1 calc R U . . .
H25C H 0.5379 0.7032 0.6818 0.051 Uiso 1 1 calc R U . . .
C9 C 0.4551(8) 0.3094(2) 0.5479(5) 0.0425(13) Uani 1 1 d . . . . .
H9A H 0.4109 0.3418 0.5491 0.064 Uiso 1 1 calc R U . . .
H9B H 0.3975 0.2911 0.6005 0.064 Uiso 1 1 calc R U . . .
H9C H 0.4140 0.2963 0.4759 0.064 Uiso 1 1 calc R U . . .
C23A C 0.9009(9) 0.33669(19) 0.0658(5) 0.0373(13) Uani 1 1 d . . . . .
H23C H 0.7741 0.3529 0.0631 0.045 Uiso 1 1 calc R U . . .
H23D H 0.8824 0.3041 0.0399 0.045 Uiso 1 1 calc R U . . .
C10 C 0.6311(7) 0.39656(17) 0.7863(4) 0.0267(10) Uani 1 1 d . . . . .
H10 H 0.6459 0.3778 0.8493 0.032 Uiso 1 1 calc R U . . .
C19A C 1.0419(8) 0.34207(17) 0.1736(4) 0.0346(12) Uani 1 1 d . . . . .
H19A H 1.0469 0.3149 0.2238 0.042 Uiso 1 1 calc R U . . .
C11 C 0.5566(6) 0.44115(16) 0.7863(3) 0.0226(9) Uani 1 1 d . . . . .
C22 C 0.4484(5) 0.5128(2) 0.7073(3) 0.0223(8) Uani 1 1 d . . . . .
C12 C 0.5299(6) 0.46632(16) 0.6898(3) 0.0212(9) Uani 1 1 d . . . . .
C21A C 0.9931(7) 0.42774(16) 0.1388(4) 0.0236(9) Uani 1 1 d . . . . .
C13 C 0.4918(7) 0.47175(17) 0.8702(4) 0.0259(10) Uani 1 1 d . . . . .
C10A C 0.7946(7) 0.61956(17) -0.0090(4) 0.0277(10) Uani 1 1 d . . . . .
H10A H 0.7818 0.6360 -0.0752 0.033 Uiso 1 1 calc R U . . .
C2A C 0.7549(7) 0.64074(17) 0.0841(4) 0.0271(10) Uani 1 1 d . . . . .
C1A C 0.6930(8) 0.69092(17) 0.0903(4) 0.0341(12) Uani 1 1 d . . . . .
H1A H 0.6850 0.7095 0.0226 0.041 Uiso 1 1 calc R U . . .
C6A C 0.5121(9) 0.69459(18) 0.1501(4) 0.0356(12) Uani 1 1 d . . . . .
C7A C 0.8183(9) 0.71241(19) 0.1921(5) 0.0429(14) Uani 1 1 d . . . . .
H7AA H 0.8210 0.7470 0.1930 0.052 Uiso 1 1 calc R U . . .
H7AB H 0.9513 0.6991 0.2105 0.052 Uiso 1 1 calc R U . . .
C5A C 0.6644(8) 0.69025(18) 0.2544(5) 0.0376(12) Uani 1 1 d . . . . .
H5A H 0.6348 0.7089 0.3169 0.045 Uiso 1 1 calc R U . . .
C4A C 0.7211(8) 0.63872(17) 0.2794(4) 0.0311(11) Uani 1 1 d . . . . .
H4AA H 0.8352 0.6373 0.3380 0.037 Uiso 1 1 calc R U . . .
H4AB H 0.6108 0.6222 0.3036 0.037 Uiso 1 1 calc R U . . .
C3A C 0.7706(7) 0.61534(17) 0.1802(4) 0.0252(10) Uani 1 1 d . . . . .
C24A C 1.2818(10) 0.2964(2) 0.0792(5) 0.0497(16) Uani 1 1 d . . . . .
H24D H 1.1682 0.2768 0.0530 0.075 Uiso 1 1 calc R U . . .
H24E H 1.3579 0.2822 0.1436 0.075 Uiso 1 1 calc R U . . .
H24F H 1.3638 0.2992 0.0232 0.075 Uiso 1 1 calc R U . . .
C25A C 1.3906(8) 0.3747(2) 0.1493(5) 0.0429(15) Uani 1 1 d . . . . .
H25D H 1.4690 0.3792 0.0922 0.064 Uiso 1 1 calc R U . . .
H25E H 1.4696 0.3589 0.2105 0.064 Uiso 1 1 calc R U . . .
H25F H 1.3477 0.4051 0.1723 0.064 Uiso 1 1 calc R U . . .
C8A C 0.4198(10) 0.7434(2) 0.1387(5) 0.0517(17) Uani 1 1 d . . . . .
H8AA H 0.5216 0.7671 0.1584 0.078 Uiso 1 1 calc R U . . .
H8AB H 0.3219 0.7461 0.1862 0.078 Uiso 1 1 calc R U . . .
H8AC H 0.3568 0.7483 0.0640 0.078 Uiso 1 1 calc R U . . .
C9A C 0.3494(9) 0.6585(2) 0.1270(5) 0.0422(14) Uani 1 1 d . . . . .
H9AA H 0.2611 0.6670 0.0608 0.063 Uiso 1 1 calc R U . . .
H9AB H 0.2760 0.6576 0.1871 0.063 Uiso 1 1 calc R U . . .
H9AC H 0.4063 0.6277 0.1182 0.063 Uiso 1 1 calc R 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'
Cl Cl 0.1484 0.1585 '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
Cl1 Cd1 Cl4 172.07(4) . 1_455 ?
Cl2 Cd1 Cl1 86.06(4) . . ?
Cl2 Cd1 Cl4 96.40(4) . 1_455 ?
Cl3 Cd1 Cl1 101.82(4) . . ?
Cl3 Cd1 Cl2 91.17(4) . . ?
Cl3 Cd1 Cl4 85.70(4) . 1_455 ?
N1 Cd1 Cl1 93.80(9) . . ?
N1 Cd1 Cl2 97.68(9) . . ?
N1 Cd1 Cl4 78.42(9) . 1_455 ?
N1 Cd1 Cl3 162.56(9) . . ?
N2 Cd1 Cl1 88.06(9) . . ?
N2 Cd1 Cl2 170.88(10) . . ?
N2 Cd1 Cl4 88.55(9) . 1_455 ?
N2 Cd1 Cl3 96.86(10) . . ?
N2 Cd1 N1 75.75(13) . . ?
Cl1 Cd2 Cl2 85.87(3) . . ?
Cl1 Cd2 Cl3 97.46(4) . 1_655 ?
Cl2 Cd2 Cl3 170.69(4) . 1_655 ?
Cl4 Cd2 Cl1 93.85(4) . . ?
Cl4 Cd2 Cl2 103.15(4) . . ?
Cl4 Cd2 Cl3 85.36(4) . 1_655 ?
N2A Cd2 Cl1 166.47(9) . . ?
N2A Cd2 Cl2 81.24(9) . . ?
N2A Cd2 Cl4 93.08(9) . . ?
N2A Cd2 Cl3 94.67(9) . 1_655 ?
N1A Cd2 Cl1 102.32(9) . . ?
N1A Cd2 Cl2 94.70(9) . . ?
N1A Cd2 Cl4 156.73(9) . . ?
N1A Cd2 Cl3 76.11(9) . 1_655 ?
N1A Cd2 N2A 74.81(12) . . ?
Cd2 Cl1 Cd1 93.71(4) . . ?
Cd1 Cl2 Cd2 94.34(4) . . ?
Cd2 Cl4 Cd1 94.47(4) . 1_655 ?
Cd1 Cl3 Cd2 94.43(4) . 1_455 ?
H3A O3 H3B 109.5 . . ?
H4C O4 H4D 104.5 . . ?
C3 N1 Cd1 137.3(3) . . ?
C12 N1 Cd1 106.7(3) . . ?
C12 N1 C3 115.7(4) . . ?
C22A N2A Cd2 106.4(3) . . ?
C22A N2A C21A 115.4(4) . . ?
C21A N2A Cd2 138.1(3) . . ?
C21 N2 Cd1 137.3(3) . . ?
C22 N2 Cd1 107.6(3) . . ?
C22 N2 C21 115.1(4) . . ?
C12A N1A Cd2 107.9(3) . . ?
C12A N1A C3A 115.4(4) . . ?
C3A N1A Cd2 136.1(3) . . ?
H20A C20A H20B 108.0 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
C21A C20A H20A 109.5 . . ?
C21A C20A H20B 109.5 . . ?
C21A C20A C19A 110.9(4) . . ?
N2A C22A C12A 124.9(4) . . ?
N2A C22A C14A 125.8(4) . . ?
C14A C22A C12A 109.2(4) . . ?
C16 C17 H17 115.9 . . ?
C16 C17 C23 106.5(4) . . ?
C16 C17 C18 111.7(4) . . ?
C23 C17 H17 115.9 . . ?
C23 C17 C18 87.1(4) . . ?
C18 C17 H17 115.9 . . ?
C2 C1 H1 116.1 . . ?
C2 C1 C6 106.9(4) . . ?
C2 C1 C7 110.8(4) . . ?
C6 C1 H1 116.1 . . ?
C6 C1 C7 87.1(4) . . ?
C7 C1 H1 116.1 . . ?
C15 C14 C22 117.5(5) . . ?
C15 C14 C13 133.8(4) . . ?
C22 C14 C13 108.6(5) . . ?
N1A C12A C22A 125.0(4) . . ?
N1A C12A C11A 125.7(4) . . ?
C11A C12A C22A 109.3(4) . . ?
C21 C16 C17 115.9(4) . . ?
C15 C16 C17 124.5(4) . . ?
C15 C16 C21 119.4(4) . . ?
C3 C2 C1 115.7(4) . . ?
C10 C2 C1 125.1(4) . . ?
C10 C2 C3 119.2(4) . . ?
C15A C16A C17A 124.3(4) . . ?
C15A C16A C21A 119.6(4) . . ?
C21A C16A C17A 116.0(4) . . ?
C12A C11A C13A 107.9(4) . . ?
C10A C11A C12A 118.6(4) . . ?
C10A C11A C13A 133.5(4) . . ?
N2 C21 C16 122.9(4) . . ?
N2 C21 C20 118.8(4) . . ?
C16 C21 C20 118.3(4) . . ?
N1 C3 C2 123.1(4) . . ?
N1 C3 C4 118.7(4) . . ?
C2 C3 C4 118.2(4) . . ?
C14 C15 C16 118.1(4) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
O2 C13A C11A 126.3(5) . . ?
O2 C13A C14A 127.8(5) . . ?
C14A C13A C11A 105.8(4) . . ?
C21 C20 H20C 109.6 . . ?
C21 C20 H20D 109.6 . . ?
C21 C20 C19 110.4(4) . . ?
H20C C20 H20D 108.1 . . ?
C19 C20 H20C 109.6 . . ?
C19 C20 H20D 109.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 C5 110.9(4) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C22A C14A C13A 107.7(4) . . ?
C15A C14A C22A 118.1(4) . . ?
C15A C14A C13A 134.2(4) . . ?
C20 C19 H19 115.0 . . ?
C20 C19 C23 109.2(4) . . ?
C20 C19 C18 111.8(4) . . ?
C23 C19 H19 115.0 . . ?
C23 C19 C18 88.0(4) . . ?
C18 C19 H19 115.0 . . ?
C4 C5 H5 115.0 . . ?
C4 C5 C6 109.2(4) . . ?
C4 C5 C7 111.7(4) . . ?
C6 C5 H5 115.0 . . ?
C6 C5 C7 87.9(4) . . ?
C7 C5 H5 115.0 . . ?
C16A C15A H15A 121.2 . . ?
C14A C15A C16A 117.6(4) . . ?
C14A C15A H15A 121.2 . . ?
C17 C23 H23A 114.4 . . ?
C17 C23 H23B 114.4 . . ?
C19 C23 C17 85.7(4) . . ?
C19 C23 H23A 114.4 . . ?
C19 C23 H23B 114.4 . . ?
H23A C23 H23B 111.5 . . ?
C1 C6 H6A 114.3 . . ?
C1 C6 H6B 114.3 . . ?
C5 C6 C1 85.9(4) . . ?
C5 C6 H6A 114.3 . . ?
C5 C6 H6B 114.3 . . ?
H6A C6 H6B 111.5 . . ?
C19 C18 C17 84.8(4) . . ?
C24 C18 C17 111.8(4) . . ?
C24 C18 C19 112.8(4) . . ?
C24 C18 C25 108.7(4) . . ?
C25 C18 C17 118.7(4) . . ?
C25 C18 C19 118.4(4) . . ?
C5 C7 C1 84.9(4) . . ?
C8 C7 C1 112.7(5) . . ?
C8 C7 C5 111.4(4) . . ?
C9 C7 C1 118.7(4) . . ?
C9 C7 C5 118.8(5) . . ?
C9 C7 C8 108.8(5) . . ?
C16A C17A H17A 116.1 . . ?
C16A C17A C18A 110.8(4) . . ?
C16A C17A C23A 106.7(4) . . ?
C18A C17A H17A 116.1 . . ?
C18A C17A C23A 87.2(4) . . ?
C23A C17A H17A 116.1 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17A C18A C19A 85.5(4) . . ?
C24A C18A C17A 111.6(5) . . ?
C24A C18A C19A 111.7(4) . . ?
C25A C18A C17A 118.7(4) . . ?
C25A C18A C19A 119.0(5) . . ?
C25A C18A C24A 108.7(5) . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C17A C23A H23C 114.3 . . ?
C17A C23A H23D 114.3 . . ?
H23C C23A H23D 111.5 . . ?
C19A C23A C17A 85.9(4) . . ?
C19A C23A H23C 114.3 . . ?
C19A C23A H23D 114.3 . . ?
C2 C10 H10 120.9 . . ?
C11 C10 C2 118.3(4) . . ?
C11 C10 H10 120.9 . . ?
C20A C19A C18A 110.3(4) . . ?
C20A C19A C23A 109.2(4) . . ?
C20A C19A H19A 115.5 . . ?
C18A C19A H19A 115.5 . . ?
C23A C19A C18A 87.6(4) . . ?
C23A C19A H19A 115.5 . . ?
C10 C11 C12 118.2(4) . . ?
C10 C11 C13 134.3(4) . . ?
C12 C11 C13 107.5(4) . . ?
N2 C22 C14 126.9(5) . . ?
N2 C22 C12 124.6(4) . . ?
C14 C22 C12 108.5(4) . . ?
N1 C12 C11 125.5(4) . . ?
N1 C12 C22 125.1(4) . . ?
C11 C12 C22 109.4(4) . . ?
N2A C21A C20A 118.4(4) . . ?
N2A C21A C16A 123.2(4) . . ?
C16A C21A C20A 118.4(4) . . ?
O1 C13 C14 128.1(4) . . ?
O1 C13 C11 125.9(4) . . ?
C14 C13 C11 106.0(4) . . ?
C11A C10A H10A 121.5 . . ?
C11A C10A C2A 116.9(4) . . ?
C2A C10A H10A 121.5 . . ?
C10A C2A C1A 124.0(4) . . ?
C10A C2A C3A 120.4(4) . . ?
C3A C2A C1A 115.6(4) . . ?
C2A C1A H1A 116.0 . . ?
C2A C1A C6A 110.3(4) . . ?
C2A C1A C7A 107.2(4) . . ?
C6A C1A H1A 116.0 . . ?
C7A C1A H1A 116.0 . . ?
C7A C1A C6A 87.7(4) . . ?
C5A C6A C1A 85.1(4) . . ?
C8A C6A C1A 111.7(4) . . ?
C8A C6A C5A 111.6(5) . . ?
C9A C6A C1A 119.2(4) . . ?
C9A C6A C5A 119.2(5) . . ?
C9A C6A C8A 108.5(5) . . ?
C1A C7A H7AA 114.4 . . ?
C1A C7A H7AB 114.4 . . ?
C1A C7A C5A 85.4(4) . . ?
H7AA C7A H7AB 111.5 . . ?
C5A C7A H7AA 114.4 . . ?
C5A C7A H7AB 114.4 . . ?
C6A C5A C7A 88.1(4) . . ?
C6A C5A H5A 115.2 . . ?
C7A C5A H5A 115.2 . . ?
C4A C5A C6A 111.3(4) . . ?
C4A C5A C7A 108.6(4) . . ?
C4A C5A H5A 115.2 . . ?
C5A C4A H4AA 109.7 . . ?
C5A C4A H4AB 109.7 . . ?
H4AA C4A H4AB 108.2 . . ?
C3A C4A C5A 109.9(4) . . ?
C3A C4A H4AA 109.7 . . ?
C3A C4A H4AB 109.7 . . ?
N1A C3A C2A 123.0(4) . . ?
N1A C3A C4A 117.6(4) . . ?
C2A C3A C4A 119.4(4) . . ?
C18A C24A H24D 109.5 . . ?
C18A C24A H24E 109.5 . . ?
C18A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C18A C25A H25D 109.5 . . ?
C18A C25A H25E 109.5 . . ?
C18A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C6A C8A H8AA 109.5 . . ?
C6A C8A H8AB 109.5 . . ?
C6A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C6A C9A H9AA 109.5 . . ?
C6A C9A H9AB 109.5 . . ?
C6A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 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
Cd1 Cl1 2.6021(12) . ?
Cd1 Cl2 2.5701(11) . ?
Cd1 Cl4 2.6750(12) 1_455 ?
Cd1 Cl3 2.5635(12) . ?
Cd1 N1 2.441(4) . ?
Cd1 N2 2.439(4) . ?
Cd2 Cl1 2.5878(11) . ?
Cd2 Cl2 2.5934(12) . ?
Cd2 Cl4 2.5714(12) . ?
Cd2 Cl3 2.6841(12) 1_655 ?
Cd2 N2A 2.482(4) . ?
Cd2 N1A 2.426(4) . ?
Cl4 Cd1 2.6750(12) 1_655 ?
Cl3 Cd2 2.6841(12) 1_455 ?
O1 C13 1.217(6) . ?
O2 C13A 1.214(6) . ?
O3 H3A 0.8700 . ?
O3 H3B 0.8700 . ?
O4 H4C 0.8706 . ?
O4 H4D 0.8697 . ?
N1 C3 1.342(6) . ?
N1 C12 1.334(6) . ?
N2A C22A 1.330(6) . ?
N2A C21A 1.349(6) . ?
N2 C21 1.354(6) . ?
N2 C22 1.321(6) . ?
N1A C12A 1.332(6) . ?
N1A C3A 1.348(6) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A C19A 1.536(7) . ?
C20A C21A 1.504(7) . ?
C22A C12A 1.456(6) . ?
C22A C14A 1.407(7) . ?
C17 H17 1.0000 . ?
C17 C16 1.497(6) . ?
C17 C23 1.552(7) . ?
C17 C18 1.573(7) . ?
C1 H1 1.0000 . ?
C1 C2 1.498(7) . ?
C1 C6 1.559(8) . ?
C1 C7 1.569(8) . ?
C14 C15 1.378(7) . ?
C14 C22 1.394(6) . ?
C14 C13 1.489(7) . ?
C12A C11A 1.396(6) . ?
C16 C21 1.408(6) . ?
C16 C15 1.393(7) . ?
C2 C3 1.419(7) . ?
C2 C10 1.384(7) . ?
C16A C15A 1.395(7) . ?
C16A C17A 1.497(6) . ?
C16A C21A 1.411(6) . ?
C11A C13A 1.498(7) . ?
C11A C10A 1.385(7) . ?
C21 C20 1.515(7) . ?
C3 C4 1.505(7) . ?
C15 H15 0.9500 . ?
C13A C14A 1.488(7) . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 C19 1.528(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.517(7) . ?
C14A C15A 1.385(6) . ?
C19 H19 1.0000 . ?
C19 C23 1.545(7) . ?
C19 C18 1.554(7) . ?
C5 H5 1.0000 . ?
C5 C6 1.543(8) . ?
C5 C7 1.563(7) . ?
C15A H15A 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C18 C24 1.523(7) . ?
C18 C25 1.530(7) . ?
C7 C8 1.530(7) . ?
C7 C9 1.521(8) . ?
C17A H17A 1.0000 . ?
C17A C18A 1.556(7) . ?
C17A C23A 1.562(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C18A C19A 1.561(8) . ?
C18A C24A 1.530(7) . ?
C18A C25A 1.521(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C23A C19A 1.545(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(7) . ?
C19A H19A 1.0000 . ?
C11 C12 1.400(6) . ?
C11 C13 1.498(6) . ?
C22 C12 1.477(7) . ?
C10A H10A 0.9500 . ?
C10A C2A 1.389(7) . ?
C2A C1A 1.505(7) . ?
C2A C3A 1.401(7) . ?
C1A H1A 1.0000 . ?
C1A C6A 1.570(7) . ?
C1A C7A 1.552(8) . ?
C6A C5A 1.549(8) . ?
C6A C8A 1.535(7) . ?
C6A C9A 1.522(9) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C5A 1.561(8) . ?
C5A H5A 1.0000 . ?
C5A C4A 1.546(7) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C3A 1.507(7) . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
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 N1 C3 C2 -172.9(3) . . . . ?
Cd1 N1 C3 C4 6.7(7) . . . . ?
Cd1 N1 C12 C11 175.0(4) . . . . ?
Cd1 N1 C12 C22 -6.3(5) . . . . ?
Cd1 N2 C21 C16 178.6(3) . . . . ?
Cd1 N2 C21 C20 0.3(7) . . . . ?
Cd1 N2 C22 C14 -177.5(4) . . . . ?
Cd1 N2 C22 C12 -0.6(5) . . . . ?
Cd2 N2A C22A C12A -5.4(5) . . . . ?
Cd2 N2A C22A C14A 174.4(4) . . . . ?
Cd2 N2A C21A C20A 5.7(7) . . . . ?
Cd2 N2A C21A C16A -174.7(3) . . . . ?
Cd2 N1A C12A C22A 8.9(5) . . . . ?
Cd2 N1A C12A C11A -174.2(4) . . . . ?
Cd2 N1A C3A C2A 170.3(3) . . . . ?
Cd2 N1A C3A C4A -10.2(7) . . . . ?
O2 C13A C14A C22A -176.2(5) . . . . ?
O2 C13A C14A C15A 0.9(9) . . . . ?
N1 C3 C4 C5 176.8(4) . . . . ?
N2A C22A C12A N1A -2.5(7) . . . . ?
N2A C22A C12A C11A -179.8(4) . . . . ?
N2A C22A C14A C13A 179.4(4) . . . . ?
N2A C22A C14A C15A 1.8(7) . . . . ?
N2 C21 C20 C19 175.6(4) . . . . ?
N2 C22 C12 N1 5.4(7) . . . . ?
N2 C22 C12 C11 -175.8(4) . . . . ?
N1A C12A C11A C13A -177.1(4) . . . . ?
N1A C12A C11A C10A 1.2(7) . . . . ?
C22A N2A C21A C20A -175.0(4) . . . . ?
C22A N2A C21A C16A 4.6(7) . . . . ?
C22A C12A C11A C13A 0.2(5) . . . . ?
C22A C12A C11A C10A 178.4(4) . . . . ?
C22A C14A C15A C16A 2.1(7) . . . . ?
C17 C16 C21 N2 -177.1(4) . . . . ?
C17 C16 C21 C20 1.2(6) . . . . ?
C17 C16 C15 C14 176.1(4) . . . . ?
C1 C2 C3 N1 -177.5(4) . . . . ?
C1 C2 C3 C4 2.9(6) . . . . ?
C1 C2 C10 C11 175.7(5) . . . . ?
C14 C22 C12 N1 -177.3(4) . . . . ?
C14 C22 C12 C11 1.6(5) . . . . ?
C12A N1A C3A C2A 0.2(7) . . . . ?
C12A N1A C3A C4A 179.6(4) . . . . ?
C12A C22A C14A C13A -0.7(5) . . . . ?
C12A C22A C14A C15A -178.3(4) . . . . ?
C12A C11A C13A O2 176.4(5) . . . . ?
C12A C11A C13A C14A -0.6(5) . . . . ?
C12A C11A C10A C2A 0.3(7) . . . . ?
C16 C17 C23 C19 -83.6(4) . . . . ?
C16 C17 C18 C19 78.6(4) . . . . ?
C16 C17 C18 C24 -168.9(4) . . . . ?
C16 C17 C18 C25 -41.0(6) . . . . ?
C16 C21 C20 C19 -2.8(6) . . . . ?
C2 C1 C6 C5 -82.8(4) . . . . ?
C2 C1 C7 C5 79.2(4) . . . . ?
C2 C1 C7 C8 -169.7(4) . . . . ?
C2 C1 C7 C9 -40.9(6) . . . . ?
C2 C3 C4 C5 -3.6(6) . . . . ?
C2 C10 C11 C12 2.8(7) . . . . ?
C2 C10 C11 C13 -177.3(5) . . . . ?
C16A C17A C18A C19A 79.5(4) . . . . ?
C16A C17A C18A C24A -168.9(4) . . . . ?
C16A C17A C18A C25A -41.3(6) . . . . ?
C16A C17A C23A C19A -83.3(4) . . . . ?
C11A C13A C14A C22A 0.8(5) . . . . ?
C11A C13A C14A C15A 177.8(5) . . . . ?
C11A C10A C2A C1A 178.8(5) . . . . ?
C11A C10A C2A C3A -1.4(7) . . . . ?
C21 N2 C22 C14 1.6(7) . . . . ?
C21 N2 C22 C12 178.5(4) . . . . ?
C21 C16 C15 C14 -0.1(7) . . . . ?
C21 C20 C19 C23 -45.2(5) . . . . ?
C21 C20 C19 C18 50.5(5) . . . . ?
C3 N1 C12 C11 -0.3(7) . . . . ?
C3 N1 C12 C22 178.4(4) . . . . ?
C3 C2 C10 C11 -2.7(7) . . . . ?
C3 C4 C5 C6 -45.4(6) . . . . ?
C3 C4 C5 C7 50.2(6) . . . . ?
C15 C14 C22 N2 -2.3(7) . . . . ?
C15 C14 C22 C12 -179.6(4) . . . . ?
C15 C14 C13 O1 -0.8(9) . . . . ?
C15 C14 C13 C11 178.8(5) . . . . ?
C15 C16 C21 N2 -0.5(7) . . . . ?
C15 C16 C21 C20 177.8(4) . . . . ?
C13A C11A C10A C2A 178.1(5) . . . . ?
C13A C14A C15A C16A -174.7(5) . . . . ?
C20 C19 C23 C17 83.9(4) . . . . ?
C20 C19 C18 C17 -81.7(4) . . . . ?
C20 C19 C18 C24 166.8(4) . . . . ?
C20 C19 C18 C25 38.2(6) . . . . ?
C4 C5 C6 C1 84.1(4) . . . . ?
C4 C5 C7 C1 -81.8(5) . . . . ?
C4 C5 C7 C8 165.8(5) . . . . ?
C4 C5 C7 C9 38.2(7) . . . . ?
C14A C22A C12A N1A 177.6(4) . . . . ?
C14A C22A C12A C11A 0.3(5) . . . . ?
C15A C16A C17A C18A 136.6(5) . . . . ?
C15A C16A C17A C23A -130.0(5) . . . . ?
C15A C16A C21A N2A -1.0(7) . . . . ?
C15A C16A C21A C20A 178.6(4) . . . . ?
C23 C17 C16 C21 47.5(5) . . . . ?
C23 C17 C16 C15 -128.9(5) . . . . ?
C23 C17 C18 C19 -28.0(3) . . . . ?
C23 C17 C18 C24 84.4(5) . . . . ?
C23 C17 C18 C25 -147.7(4) . . . . ?
C23 C19 C18 C17 28.1(3) . . . . ?
C23 C19 C18 C24 -83.4(5) . . . . ?
C23 C19 C18 C25 148.1(4) . . . . ?
C6 C1 C2 C3 45.7(6) . . . . ?
C6 C1 C2 C10 -132.8(5) . . . . ?
C6 C1 C7 C5 -27.7(4) . . . . ?
C6 C1 C7 C8 83.4(5) . . . . ?
C6 C1 C7 C9 -147.8(5) . . . . ?
C6 C5 C7 C1 28.0(4) . . . . ?
C6 C5 C7 C8 -84.4(5) . . . . ?
C6 C5 C7 C9 148.0(5) . . . . ?
C18 C17 C16 C21 -46.0(6) . . . . ?
C18 C17 C16 C15 137.6(5) . . . . ?
C18 C17 C23 C19 28.1(3) . . . . ?
C18 C19 C23 C17 -28.5(3) . . . . ?
C7 C1 C2 C3 -47.7(6) . . . . ?
C7 C1 C2 C10 133.8(5) . . . . ?
C7 C1 C6 C5 28.1(4) . . . . ?
C7 C5 C6 C1 -28.2(4) . . . . ?
C17A C16A C15A C14A 174.7(5) . . . . ?
C17A C16A C21A N2A -178.4(4) . . . . ?
C17A C16A C21A C20A 1.2(7) . . . . ?
C17A C18A C19A C20A -81.9(5) . . . . ?
C17A C18A C19A C23A 27.7(4) . . . . ?
C17A C23A C19A C20A 83.1(4) . . . . ?
C17A C23A C19A C18A -27.5(4) . . . . ?
C18A C17A C23A C19A 27.6(4) . . . . ?
C23A C17A C18A C19A -27.3(4) . . . . ?
C23A C17A C18A C24A 84.3(5) . . . . ?
C23A C17A C18A C25A -148.1(5) . . . . ?
C10 C2 C3 N1 1.0(7) . . . . ?
C10 C2 C3 C4 -178.6(5) . . . . ?
C10 C11 C12 N1 -1.4(7) . . . . ?
C10 C11 C12 C22 179.7(4) . . . . ?
C10 C11 C13 O1 -1.4(9) . . . . ?
C10 C11 C13 C14 178.9(5) . . . . ?
C19A C20A C21A N2A 176.7(4) . . . . ?
C19A C20A C21A C16A -2.9(7) . . . . ?
C22 N2 C21 C16 -0.1(7) . . . . ?
C22 N2 C21 C20 -178.5(4) . . . . ?
C22 C14 C15 C16 1.4(7) . . . . ?
C22 C14 C13 O1 -177.5(5) . . . . ?
C22 C14 C13 C11 2.2(5) . . . . ?
C12 N1 C3 C2 0.5(6) . . . . ?
C12 N1 C3 C4 -180.0(4) . . . . ?
C12 C11 C13 O1 178.5(5) . . . . ?
C12 C11 C13 C14 -1.2(5) . . . . ?
C21A N2A C22A C12A 175.0(4) . . . . ?
C21A N2A C22A C14A -5.1(7) . . . . ?
C21A C20A C19A C18A 49.8(6) . . . . ?
C21A C20A C19A C23A -44.9(6) . . . . ?
C21A C16A C15A C14A -2.5(7) . . . . ?
C21A C16A C17A C18A -46.1(6) . . . . ?
C21A C16A C17A C23A 47.3(6) . . . . ?
C13 C14 C15 C16 -175.0(5) . . . . ?
C13 C14 C22 N2 175.0(4) . . . . ?
C13 C14 C22 C12 -2.3(5) . . . . ?
C13 C11 C12 N1 178.6(4) . . . . ?
C13 C11 C12 C22 -0.2(5) . . . . ?
C10A C11A C13A O2 -1.5(9) . . . . ?
C10A C11A C13A C14A -178.5(5) . . . . ?
C10A C2A C1A C6A 132.7(5) . . . . ?
C10A C2A C1A C7A -133.4(5) . . . . ?
C10A C2A C3A N1A 1.2(7) . . . . ?
C10A C2A C3A C4A -178.2(5) . . . . ?
C2A C1A C6A C5A 79.9(5) . . . . ?
C2A C1A C6A C8A -168.7(5) . . . . ?
C2A C1A C6A C9A -40.9(7) . . . . ?
C2A C1A C7A C5A -83.2(4) . . . . ?
C1A C2A C3A N1A -179.0(4) . . . . ?
C1A C2A C3A C4A 1.6(7) . . . . ?
C1A C6A C5A C7A 27.4(4) . . . . ?
C1A C6A C5A C4A -81.8(5) . . . . ?
C1A C7A C5A C6A -27.7(4) . . . . ?
C1A C7A C5A C4A 84.2(5) . . . . ?
C6A C1A C7A C5A 27.3(4) . . . . ?
C6A C5A C4A C3A 48.9(6) . . . . ?
C7A C1A C6A C5A -27.6(4) . . . . ?
C7A C1A C6A C8A 83.8(5) . . . . ?
C7A C1A C6A C9A -148.4(5) . . . . ?
C7A C5A C4A C3A -46.5(6) . . . . ?
C5A C4A C3A N1A 178.8(4) . . . . ?
C5A C4A C3A C2A -1.8(7) . . . . ?
C3A N1A C12A C22A -178.3(4) . . . . ?
C3A N1A C12A C11A -1.4(7) . . . . ?
C3A C2A C1A C6A -47.1(6) . . . . ?
C3A C2A C1A C7A 46.8(6) . . . . ?
C24A C18A C19A C20A 166.7(5) . . . . ?
C24A C18A C19A C23A -83.8(5) . . . . ?
C25A C18A C19A C20A 38.6(7) . . . . ?
C25A C18A C19A C23A 148.1(5) . . . . ?
C8A C6A C5A C7A -84.0(5) . . . . ?
C8A C6A C5A C4A 166.7(5) . . . . ?
C9A C6A C5A C7A 148.3(5) . . . . ?
C9A C6A C5A C4A 39.1(6) . . . . ?
