#------------------------------------------------------------------------------
#$Date: 2023-04-04 13:11:04 +0300 (Tue, 04 Apr 2023) $
#$Revision: 282322 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/63/7246328.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_7246328
loop_
_publ_author_name
'Sendh, Jagajiban'
'Baruah, Jubaraj B.'
_publ_section_title
;
 Polymorphs, ionic cocrystal and inclusion complex of
 N-amino-1,8-naphthalimide
;
_journal_issue                   13
_journal_name_full               CrystEngComm
_journal_page_first              1928
_journal_page_last               1940
_journal_paper_doi               10.1039/D2CE01673G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C60 H40 Cd N12 O16'
_chemical_formula_weight         1297.44
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-26 deposited with the CCDC.	2023-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                96.631(5)
_cell_angle_beta                 104.242(5)
_cell_angle_gamma                116.913(5)
_cell_formula_units_Z            2
_cell_length_a                   13.2629(7)
_cell_length_b                   14.3481(8)
_cell_length_c                   16.6357(10)
_cell_measurement_reflns_used    4679
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.3220
_cell_measurement_theta_min      2.6470
_cell_volume                     2640.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.23a (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2760
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.875
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.875
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21716
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.810
_diffrn_reflns_theta_min         2.360
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46852
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.23a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.623
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         12073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0661
_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)+(0.0742P)²+0.9088P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1784
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7897
_reflns_number_total             12073
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce01673g2.cif
_cod_data_source_block           Cdcomplex
_cod_depositor_comments
'Adding full bibliography for 7246323--7246328.cif.'
_cod_database_code               7246328
_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.
;
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
Cd Cd 0.65092(3) 0.51284(3) 0.25298(2) 0.04293(13) Uani 1 1 d . . . . .
O9 O 0.8233(3) 0.3814(3) 0.0535(2) 0.0634(10) Uani 1 1 d . . . . .
O12 O 0.4793(3) 0.3400(3) 0.1761(2) 0.0520(8) Uani 1 1 d . . . . .
O1 O 0.5505(3) 0.5995(3) 0.2958(2) 0.0539(9) Uani 1 1 d . . . . .
O2 O 0.4710(4) 0.6667(3) 0.0351(3) 0.0695(11) Uani 1 1 d . . . . .
O6 O 0.3116(3) 0.3925(3) 0.3076(2) 0.0628(10) Uani 1 1 d . . . . .
O14 O 0.8207(3) 0.6893(3) 0.2924(3) 0.0602(10) Uani 1 1 d . . . . .
O8 O 0.7964(3) 0.4649(3) 0.3153(2) 0.0546(9) Uani 1 1 d . . . . .
O7 O 0.2385(4) 0.5808(3) 0.4996(3) 0.0727(11) Uani 1 1 d . . . . .
O16 O 0.7859(3) 0.6488(3) 0.4074(3) 0.0685(11) Uani 1 1 d . . . . .
N4 N 0.2745(4) 0.4885(3) 0.4011(3) 0.0495(10) Uani 1 1 d . . . . .
N10 N 0.4643(3) 0.3101(3) 0.3051(2) 0.0379(8) Uani 1 1 d . . . . .
N6 N 0.8029(3) 0.4150(3) 0.1832(3) 0.0430(9) Uani 1 1 d . . . . .
N1 N 0.5141(3) 0.6369(3) 0.1666(3) 0.0423(9) Uani 1 1 d . . . . .
O10 O 0.6369(4) 0.0179(3) 0.0581(3) 0.0764(12) Uani 1 1 d . . . . .
N12 N 0.8510(4) 0.7128(3) 0.3732(3) 0.0544(11) Uani 1 1 d . . . . .
N8 N 0.6164(4) 0.1119(3) 0.1653(3) 0.0518(10) Uani 1 1 d . . . . .
O13 O 0.4483(4) 0.2862(3) 0.4338(3) 0.0753(12) Uani 1 1 d . . . . .
N2 N 0.5499(3) 0.5646(3) 0.1356(3) 0.0470(9) Uani 1 1 d . . . . .
H2A H 0.599617 0.595813 0.107253 0.056 Uiso 1 1 calc R U . . .
H2B H 0.485572 0.505273 0.098898 0.056 Uiso 1 1 calc R U . . .
O15 O 0.9435(4) 0.7974(3) 0.4178(3) 0.0831(14) Uani 1 1 d . . . . .
N11 N 0.5699(4) 0.4101(3) 0.3463(3) 0.0498(10) Uani 1 1 d . . . . .
H11A H 0.625256 0.398077 0.378084 0.060 Uiso 1 1 calc R U . . .
H11B H 0.554873 0.449484 0.381854 0.060 Uiso 1 1 calc R U . . .
C26 C 0.8962(4) 0.3656(3) 0.3036(3) 0.0392(10) Uani 1 1 d . . . . .
N5 N 0.3265(4) 0.4529(4) 0.4677(3) 0.0656(13) Uani 1 1 d . . . . .
H5A H 0.275253 0.419695 0.492538 0.079 Uiso 1 1 d R U . . .
H5B H 0.346279 0.408382 0.445921 0.079 Uiso 1 1 d R U . . .
N7 N 0.7344(4) 0.4624(3) 0.1507(3) 0.0513(11) Uani 1 1 d . . . . .
H7A H 0.674449 0.416018 0.103046 0.062 Uiso 1 1 calc R U . . .
H7B H 0.780471 0.521322 0.136519 0.062 Uiso 1 1 calc R U . . .
O11 O 0.5864(4) 0.2042(4) 0.2666(3) 0.0822(13) Uani 1 1 d . . . . .
C36 C 0.9282(4) 0.3110(3) 0.2470(3) 0.0412(10) Uani 1 1 d . . . . .
N3 N 0.7885(5) 0.6775(4) 0.0421(4) 0.0630(12) Uani 1 1 d . . . . .
C14 C 0.2265(4) 0.4952(4) 0.2520(3) 0.0395(10) Uani 1 1 d . . . . .
C34 C 0.9033(4) 0.3124(4) 0.1595(3) 0.0453(11) Uani 1 1 d . . . . .
C24 C 0.1793(4) 0.5627(4) 0.2715(3) 0.0412(10) Uani 1 1 d . . . . .
C13 C 0.2736(4) 0.4539(4) 0.3191(3) 0.0461(11) Uani 1 1 d . . . . .
C11 C 0.4727(4) 0.6871(4) 0.1081(3) 0.0484(12) Uani 1 1 d . . . . .
C35 C 0.8424(4) 0.3703(4) 0.1256(3) 0.0447(11) Uani 1 1 d . . . . .
N9 N 0.5716(4) 0.1577(4) 0.1045(3) 0.0686(13) Uani 1 1 d . . . . .
H9A H 0.516437 0.107166 0.059851 0.082 Uiso 1 1 d R U . . .
H9B H 0.541818 0.191526 0.127511 0.082 Uiso 1 1 d R U . . .
C50 C 0.3155(4) 0.1761(4) 0.1730(3) 0.0431(11) Uani 1 1 d . . . . .
O3 O 0.6920(5) 0.5981(5) 0.0130(4) 0.1147(18) Uani 1 1 d . . . . .
C2 C 0.4863(4) 0.7276(4) 0.2857(3) 0.0416(10) Uani 1 1 d . . . . .
C10 C 0.4347(4) 0.7597(4) 0.1431(3) 0.0484(12) Uani 1 1 d . . . . .
C49 C 0.4252(4) 0.2813(4) 0.2167(3) 0.0386(10) Uani 1 1 d . . . . .
C12 C 0.4420(4) 0.7782(4) 0.2296(3) 0.0441(11) Uani 1 1 d . . . . .
C27 C 0.9244(4) 0.3673(4) 0.3884(3) 0.0496(12) Uani 1 1 d . . . . .
H27 H 0.903149 0.403736 0.424825 0.060 Uiso 1 1 calc R U . . .
C60 C 0.2544(4) 0.1105(4) 0.2213(3) 0.0415(11) Uani 1 1 d . . . . .
C23 C 0.2325(4) 0.5556(4) 0.4245(4) 0.0499(12) Uani 1 1 d . . . . .
C22 C 0.1794(4) 0.5915(4) 0.3553(3) 0.0458(11) Uani 1 1 d . . . . .
C1 C 0.5195(4) 0.6502(4) 0.2519(3) 0.0412(10) Uani 1 1 d . . . . .
C58 C 0.2972(4) 0.1452(4) 0.3117(4) 0.0491(12) Uani 1 1 d . . . . .
C48 C 0.7181(4) 0.0328(4) 0.2860(4) 0.0543(13) Uani 1 1 d . . . . .
C30 C 0.9892(4) 0.2564(4) 0.2806(4) 0.0485(12) Uani 1 1 d . . . . .
C25 C 0.8285(4) 0.4189(4) 0.2694(3) 0.0407(10) Uani 1 1 d . . . . .
C15 C 0.2261(4) 0.4676(4) 0.1700(3) 0.0500(12) Uani 1 1 d . . . . .
H15 H 0.256567 0.422871 0.157271 0.060 Uiso 1 1 calc R U . . .
C51 C 0.2725(5) 0.1412(4) 0.0853(4) 0.0590(14) Uani 1 1 d . . . . .
H51 H 0.312356 0.185172 0.053672 0.071 Uiso 1 1 calc R U . . .
C47 C 0.6521(4) 0.0425(4) 0.1342(4) 0.0540(13) Uani 1 1 d . . . . .
C59 C 0.4068(5) 0.2497(4) 0.3562(3) 0.0488(12) Uani 1 1 d . . . . .
C18 C 0.1289(4) 0.5989(4) 0.2052(4) 0.0497(12) Uani 1 1 d . . . . .
C38 C 0.6782(4) 0.1024(4) 0.3131(4) 0.0536(13) Uani 1 1 d . . . . .
C3 C 0.4963(4) 0.7476(4) 0.3704(3) 0.0528(12) Uani 1 1 d . . . . .
H3 H 0.525896 0.714058 0.406333 0.063 Uiso 1 1 calc R U . . .
C46 C 0.7057(4) 0.0015(4) 0.1999(4) 0.0557(14) Uani 1 1 d . . . . .
C29 C 1.0157(4) 0.2593(4) 0.3680(4) 0.0581(15) Uani 1 1 d . . . . .
H29 H 1.054632 0.223239 0.390326 0.070 Uiso 1 1 calc R U . . .
C9 C 0.3898(4) 0.8088(4) 0.0898(4) 0.0603(15) Uani 1 1 d . . . . .
H9 H 0.384399 0.796395 0.032327 0.072 Uiso 1 1 calc R U . . .
C28 C 0.9851(5) 0.3144(5) 0.4209(4) 0.0601(15) Uani 1 1 d . . . . .
H28 H 1.004881 0.316696 0.479027 0.072 Uiso 1 1 calc R U . . .
C6 C 0.4068(4) 0.8498(4) 0.2633(4) 0.0554(14) Uani 1 1 d . . . . .
C37 C 0.6233(5) 0.1438(4) 0.2494(4) 0.0541(13) Uani 1 1 d . . . . .
C16 C 0.1797(5) 0.5066(4) 0.1050(3) 0.0573(13) Uani 1 1 d . . . . .
H16 H 0.181554 0.489161 0.049999 0.069 Uiso 1 1 calc R U . . .
C8 C 0.3521(5) 0.8781(5) 0.1229(5) 0.076(2) Uani 1 1 d . . . . .
H8 H 0.321570 0.910788 0.086724 0.091 Uiso 1 1 calc R U . . .
C17 C 0.1318(5) 0.5700(4) 0.1227(4) 0.0584(14) Uani 1 1 d . . . . .
H17 H 0.100598 0.594591 0.079132 0.070 Uiso 1 1 calc R U . . .
C21 C 0.1294(5) 0.6541(4) 0.3729(4) 0.0626(15) Uani 1 1 d . . . . .
H21 H 0.128549 0.672503 0.428118 0.075 Uiso 1 1 calc R U . . .
C54 C 0.1499(4) 0.0092(4) 0.1788(4) 0.0519(13) Uani 1 1 d . . . . .
C42 C 0.7717(5) -0.0063(5) 0.3485(5) 0.0696(18) Uani 1 1 d . . . . .
C33 C 0.9389(5) 0.2611(4) 0.1074(4) 0.0603(14) Uani 1 1 d . . . . .
H33 H 0.922585 0.262000 0.049919 0.072 Uiso 1 1 calc R U . . .
C4 C 0.4619(5) 0.8187(4) 0.4029(4) 0.0654(15) Uani 1 1 d . . . . .
H4 H 0.469264 0.832589 0.460658 0.078 Uiso 1 1 calc R U . . .
C19 C 0.0796(5) 0.6637(4) 0.2265(4) 0.0627(16) Uani 1 1 d . . . . .
H19 H 0.046606 0.688859 0.184317 0.075 Uiso 1 1 calc R U . . .
C32 C 0.9993(5) 0.2075(4) 0.1395(4) 0.0665(16) Uani 1 1 d . . . . .
H32 H 1.024019 0.174201 0.103564 0.080 Uiso 1 1 calc R U . . .
C7 C 0.3597(5) 0.8976(5) 0.2062(5) 0.0715(18) Uani 1 1 d . . . . .
H7 H 0.333730 0.942984 0.226357 0.086 Uiso 1 1 calc R U . . .
C57 C 0.2357(5) 0.0816(5) 0.3586(4) 0.0694(16) Uani 1 1 d . . . . .
H57 H 0.263161 0.105217 0.418249 0.083 Uiso 1 1 calc R U . . .
C31 C 1.0222(5) 0.2040(4) 0.2234(4) 0.0638(16) Uani 1 1 d . . . . .
H31 H 1.060311 0.166316 0.243414 0.077 Uiso 1 1 calc R U . . .
C20 C 0.0801(5) 0.6897(5) 0.3078(5) 0.0706(18) Uani 1 1 d . . . . .
H20 H 0.046795 0.732060 0.320208 0.085 Uiso 1 1 calc R U . . .
C55 C 0.0896(5) -0.0547(4) 0.2281(5) 0.0687(17) Uani 1 1 d . . . . .
H55 H 0.020908 -0.121793 0.200645 0.082 Uiso 1 1 calc R U . . .
C39 C 0.6893(5) 0.1319(5) 0.3978(4) 0.0713(16) Uani 1 1 d . . . . .
H39 H 0.660771 0.176713 0.414626 0.086 Uiso 1 1 calc R U . . .
C5 C 0.4179(5) 0.8679(4) 0.3510(4) 0.0666(16) Uani 1 1 d . . . . .
H5 H 0.394779 0.914270 0.373721 0.080 Uiso 1 1 calc R U . . .
C41 C 0.7832(6) 0.0259(5) 0.4344(5) 0.089(2) Uani 1 1 d . . . . .
H41 H 0.817915 0.000412 0.475330 0.107 Uiso 1 1 calc R U . . .
C45 C 0.7418(5) -0.0698(4) 0.1743(5) 0.0741(18) Uani 1 1 d . . . . .
H45 H 0.731463 -0.092143 0.116650 0.089 Uiso 1 1 calc R U . . .
C53 C 0.1099(5) -0.0233(4) 0.0879(4) 0.0685(16) Uani 1 1 d . . . . .
H53 H 0.041153 -0.089891 0.058816 0.082 Uiso 1 1 calc R U . . .
C56 C 0.1308(6) -0.0195(5) 0.3154(5) 0.0783(19) Uani 1 1 d . . . . .
H56 H 0.089531 -0.062451 0.346869 0.094 Uiso 1 1 calc R U . . .
C40 C 0.7443(6) 0.0939(5) 0.4591(5) 0.0828(19) Uani 1 1 d . . . . .
H40 H 0.754100 0.115452 0.516744 0.099 Uiso 1 1 calc R U . . .
C52 C 0.1696(5) 0.0406(5) 0.0422(4) 0.0746(17) Uani 1 1 d . . . . .
H52 H 0.142265 0.017531 -0.017525 0.090 Uiso 1 1 calc R U . . .
C43 C 0.8090(6) -0.0773(6) 0.3200(6) 0.095(3) Uani 1 1 d . . . . .
H43 H 0.844500 -0.103473 0.359816 0.114 Uiso 1 1 calc R U . . .
C44 C 0.7947(6) -0.1087(5) 0.2363(6) 0.092(3) Uani 1 1 d . . . . .
H44 H 0.819913 -0.156218 0.219335 0.111 Uiso 1 1 calc R U . . .
O4 O 0.8502(7) 0.7332(6) 0.0084(5) 0.191(4) Uani 1 1 d . . . . .
O5 O 0.8464(9) 0.6844(6) 0.1063(6) 0.248(6) Uani 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'
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
O1 Cd O14 85.96(12) . . ?
O1 Cd O8 139.59(12) . . ?
O14 Cd O8 83.54(12) . . ?
O1 Cd N11 79.61(13) . . ?
O14 Cd N11 127.38(14) . . ?
O8 Cd N11 76.29(13) . . ?
O1 Cd O12 98.27(12) . . ?
O14 Cd O12 164.89(12) . . ?
O8 Cd O12 101.90(12) . . ?
N11 Cd O12 67.73(12) . . ?
O1 Cd N7 151.46(11) . . ?
O14 Cd N7 86.76(14) . . ?
O8 Cd N7 66.50(11) . . ?
N11 Cd N7 125.80(13) . . ?
O12 Cd N7 82.64(13) . . ?
O1 Cd N2 66.45(11) . . ?
O14 Cd N2 88.30(13) . . ?
O8 Cd N2 151.44(12) . . ?
N11 Cd N2 128.90(13) . . ?
O12 Cd N2 80.23(12) . . ?
N7 Cd N2 85.79(12) . . ?
C49 O12 Cd 118.7(3) . . ?
C1 O1 Cd 121.0(3) . . ?
N12 O14 Cd 101.7(3) . . ?
C25 O8 Cd 120.3(3) . . ?
C23 N4 C13 126.3(4) . . ?
C23 N4 N5 116.8(4) . . ?
C13 N4 N5 116.8(4) . . ?
C49 N10 C59 125.6(4) . . ?
C49 N10 N11 116.4(3) . . ?
C59 N10 N11 118.0(4) . . ?
C25 N6 N7 116.7(4) . . ?
C25 N6 C35 125.7(4) . . ?
N7 N6 C35 117.6(4) . . ?
C1 N1 N2 116.5(3) . . ?
C1 N1 C11 125.5(4) . . ?
N2 N1 C11 118.0(4) . . ?
O15 N12 O16 120.5(5) . . ?
O15 N12 O14 120.7(5) . . ?
O16 N12 O14 118.8(5) . . ?
C47 N8 C37 127.0(4) . . ?
C47 N8 N9 115.9(5) . . ?
C37 N8 N9 117.1(4) . . ?
N1 N2 Cd 112.1(3) . . ?
N1 N2 H2A 109.2 . . ?
Cd N2 H2A 109.2 . . ?
N1 N2 H2B 109.2 . . ?
Cd N2 H2B 109.2 . . ?
H2A N2 H2B 107.9 . . ?
N10 N11 Cd 115.1(3) . . ?
N10 N11 H11A 108.5 . . ?
Cd N11 H11A 108.5 . . ?
N10 N11 H11B 108.5 . . ?
Cd N11 H11B 108.5 . . ?
H11A N11 H11B 107.5 . . ?
C27 C26 C36 120.8(4) . . ?
C27 C26 C25 119.8(4) . . ?
C36 C26 C25 119.3(4) . . ?
N4 N5 H5A 110.0 . . ?
N4 N5 H5B 109.6 . . ?
H5A N5 H5B 108.7 . . ?
N6 N7 Cd 113.2(3) . . ?
N6 N7 H7A 108.9 . . ?
Cd N7 H7A 108.9 . . ?
N6 N7 H7B 108.9 . . ?
Cd N7 H7B 108.9 . . ?
H7A N7 H7B 107.8 . . ?
C34 C36 C26 121.2(4) . . ?
C34 C36 C30 120.3(4) . . ?
C26 C36 C30 118.5(4) . . ?
O5 N3 O4 108.3(8) . . ?
O5 N3 O3 116.1(7) . . ?
O4 N3 O3 130.9(7) . . ?
C15 C14 C24 120.1(4) . . ?
C15 C14 C13 120.3(4) . . ?
C24 C14 C13 119.6(4) . . ?
C33 C34 C36 119.4(4) . . ?
C33 C34 C35 120.5(5) . . ?
C36 C34 C35 120.1(4) . . ?
C22 C24 C14 120.5(4) . . ?
C22 C24 C18 120.1(4) . . ?
C14 C24 C18 119.4(4) . . ?
O6 C13 N4 119.0(4) . . ?
O6 C13 C14 124.2(5) . . ?
N4 C13 C14 116.8(4) . . ?
O2 C11 N1 118.5(4) . . ?
O2 C11 C10 125.7(4) . . ?
N1 C11 C10 115.8(4) . . ?
O9 C35 N6 118.9(4) . . ?
O9 C35 C34 125.0(5) . . ?
N6 C35 C34 116.0(4) . . ?
N8 N9 H9A 109.8 . . ?
N8 N9 H9B 109.0 . . ?
H9A N9 H9B 109.4 . . ?
C51 C50 C60 119.7(5) . . ?
C51 C50 C49 120.1(4) . . ?
C60 C50 C49 120.2(4) . . ?
C3 C2 C12 121.2(4) . . ?
C3 C2 C1 119.2(4) . . ?
C12 C2 C1 119.6(4) . . ?
C9 C10 C12 120.0(5) . . ?
C9 C10 C11 119.4(5) . . ?
C12 C10 C11 120.7(4) . . ?
O12 C49 N10 121.8(4) . . ?
O12 C49 C50 121.4(4) . . ?
N10 C49 C50 116.8(4) . . ?
C10 C12 C2 121.2(4) . . ?
C10 C12 C6 120.4(4) . . ?
C2 C12 C6 118.4(5) . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C58 C60 C54 119.7(4) . . ?
C58 C60 C50 120.5(4) . . ?
C54 C60 C50 119.9(5) . . ?
O7 C23 N4 120.2(5) . . ?
O7 C23 C22 123.6(5) . . ?
N4 C23 C22 116.2(4) . . ?
C21 C22 C24 120.0(5) . . ?
C21 C22 C23 119.5(5) . . ?
C24 C22 C23 120.5(4) . . ?
O1 C1 N1 120.6(4) . . ?
O1 C1 C2 122.3(4) . . ?
N1 C1 C2 117.1(4) . . ?
C57 C58 C60 120.2(5) . . ?
C57 C58 C59 119.9(5) . . ?
C60 C58 C59 119.9(4) . . ?
C46 C48 C38 121.3(5) . . ?
C46 C48 C42 120.1(5) . . ?
C38 C48 C42 118.6(6) . . ?
C29 C30 C31 123.5(5) . . ?
C29 C30 C36 118.9(5) . . ?
C31 C30 C36 117.6(5) . . ?
O8 C25 N6 121.0(4) . . ?
O8 C25 C26 121.8(4) . . ?
N6 C25 C26 117.2(4) . . ?
C14 C15 C16 120.3(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C50 C51 C52 121.2(5) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
O10 C47 N8 120.4(5) . . ?
O10 C47 C46 124.8(5) . . ?
N8 C47 C46 114.8(5) . . ?
O13 C59 N10 119.1(5) . . ?
O13 C59 C58 123.8(5) . . ?
N10 C59 C58 117.0(5) . . ?
C17 C18 C19 123.4(5) . . ?
C17 C18 C24 118.6(4) . . ?
C19 C18 C24 117.9(5) . . ?
C39 C38 C48 121.1(5) . . ?
C39 C38 C37 119.7(5) . . ?
C48 C38 C37 119.2(5) . . ?
C2 C3 C4 119.8(5) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C45 C46 C48 120.3(5) . . ?
C45 C46 C47 118.7(6) . . ?
C48 C46 C47 121.0(4) . . ?
C28 C29 C30 120.9(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C10 C9 C8 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C29 C28 C27 120.5(5) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C5 C6 C7 123.4(5) . . ?
C5 C6 C12 118.6(5) . . ?
C7 C6 C12 117.9(6) . . ?
O11 C37 N8 119.3(5) . . ?
O11 C37 C38 124.0(5) . . ?
N8 C37 C38 116.7(4) . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C7 C8 C9 121.2(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C16 C17 C18 121.4(5) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C22 C21 C20 119.9(5) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C55 C54 C60 119.0(5) . . ?
C55 C54 C53 122.9(5) . . ?
C60 C54 C53 118.1(5) . . ?
C41 C42 C43 123.0(6) . . ?
C41 C42 C48 119.2(6) . . ?
C43 C42 C48 117.8(7) . . ?
C34 C33 C32 121.0(6) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C20 C19 C18 120.8(5) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C31 C32 C33 120.2(5) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C8 C7 C6 120.8(6) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C58 C57 C56 119.6(6) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C32 C31 C30 121.5(5) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C19 C20 C21 121.3(5) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C56 C55 C54 120.8(5) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C38 C39 C40 119.6(6) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C40 C41 C42 121.1(6) . . ?
C40 C41 H41 119.4 . . ?
C42 C41 H41 119.4 . . ?
C46 C45 C44 119.5(7) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C52 C53 C54 121.4(5) . . ?
C52 C53 H53 119.3 . . ?
C54 C53 H53 119.3 . . ?
C55 C56 C57 120.7(5) . . ?
C55 C56 H56 119.6 . . ?
C57 C56 H56 119.6 . . ?
C41 C40 C39 120.4(7) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C53 C52 C51 119.7(6) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C44 C43 C42 121.8(6) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 120.5(6) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
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
Cd O1 2.364(3) . ?
Cd O14 2.374(4) . ?
Cd O8 2.378(3) . ?
Cd N11 2.378(4) . ?
Cd O12 2.385(3) . ?
Cd N7 2.452(4) . ?
Cd N2 2.471(4) . ?
O9 C35 1.208(5) . ?
O12 C49 1.227(5) . ?
O1 C1 1.216(5) . ?
O2 C11 1.207(6) . ?
O6 C13 1.216(5) . ?
O14 N12 1.260(6) . ?
O8 C25 1.223(5) . ?
O7 C23 1.232(6) . ?
O16 N12 1.247(5) . ?
N4 C23 1.377(6) . ?
N4 C13 1.392(6) . ?
N4 N5 1.428(5) . ?
N10 C49 1.375(6) . ?
N10 C59 1.395(6) . ?
N10 N11 1.404(5) . ?
N6 C25 1.378(6) . ?
N6 N7 1.410(4) . ?
N6 C35 1.418(6) . ?
N1 C1 1.389(6) . ?
N1 N2 1.418(5) . ?
N1 C11 1.423(5) . ?
O10 C47 1.215(6) . ?
N12 O15 1.235(5) . ?
N8 C47 1.383(6) . ?
N8 C37 1.388(7) . ?
N8 N9 1.420(5) . ?
O13 C59 1.217(6) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N11 H11A 0.8900 . ?
N11 H11B 0.8900 . ?
C26 C27 1.362(6) . ?
C26 C36 1.418(6) . ?
C26 C25 1.478(5) . ?
N5 H5A 0.8659 . ?
N5 H5B 0.8679 . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
O11 C37 1.211(6) . ?
C36 C34 1.415(7) . ?
C36 C30 1.425(6) . ?
N3 O5 1.115(8) . ?
N3 O4 1.166(7) . ?
N3 O3 1.191(6) . ?
C14 C15 1.374(7) . ?
C14 C24 1.419(6) . ?
C14 C13 1.461(6) . ?
C34 C33 1.373(7) . ?
C34 C35 1.467(6) . ?
C24 C22 1.406(7) . ?
C24 C18 1.419(6) . ?
C11 C10 1.470(7) . ?
N9 H9A 0.8602 . ?
N9 H9B 0.8619 . ?
C50 C51 1.367(7) . ?
C50 C60 1.412(6) . ?
C50 C49 1.470(6) . ?
C2 C3 1.366(7) . ?
C2 C12 1.420(6) . ?
C2 C1 1.469(6) . ?
C10 C9 1.378(6) . ?
C10 C12 1.403(7) . ?
C12 C6 1.422(7) . ?
C27 C28 1.395(6) . ?
C27 H27 0.9300 . ?
C60 C58 1.408(7) . ?
C60 C54 1.411(7) . ?
C23 C22 1.468(7) . ?
C22 C21 1.381(6) . ?
C58 C57 1.383(7) . ?
C58 C59 1.466(7) . ?
C48 C46 1.397(8) . ?
C48 C38 1.404(7) . ?
C48 C42 1.426(7) . ?
C30 C29 1.400(7) . ?
C30 C31 1.414(7) . ?
C15 C16 1.408(7) . ?
C15 H15 0.9300 . ?
C51 C52 1.399(8) . ?
C51 H51 0.9300 . ?
C47 C46 1.480(7) . ?
C18 C17 1.402(7) . ?
C18 C19 1.417(7) . ?
C38 C39 1.376(8) . ?
C38 C37 1.471(7) . ?
C3 C4 1.399(7) . ?
C3 H3 0.9300 . ?
C46 C45 1.379(7) . ?
C29 C28 1.368(8) . ?
C29 H29 0.9300 . ?
C9 C8 1.415(8) . ?
C9 H9 0.9300 . ?
C28 H28 0.9300 . ?
C6 C5 1.410(8) . ?
C6 C7 1.417(7) . ?
C16 C17 1.368(7) . ?
C16 H16 0.9300 . ?
C8 C7 1.351(9) . ?
C8 H8 0.9300 . ?
C17 H17 0.9300 . ?
C21 C20 1.394(8) . ?
C21 H21 0.9300 . ?
C54 C55 1.409(8) . ?
C54 C53 1.416(8) . ?
C42 C41 1.398(10) . ?
C42 C43 1.402(10) . ?
C33 C32 1.401(7) . ?
C33 H33 0.9300 . ?
C4 C5 1.359(8) . ?
C4 H4 0.9300 . ?
C19 C20 1.358(8) . ?
C19 H19 0.9300 . ?
C32 C31 1.366(8) . ?
C32 H32 0.9300 . ?
C7 H7 0.9300 . ?
C57 C56 1.413(8) . ?
C57 H57 0.9300 . ?
C31 H31 0.9300 . ?
C20 H20 0.9300 . ?
C55 C56 1.361(9) . ?
C55 H55 0.9300 . ?
C39 C40 1.412(8) . ?
C39 H39 0.9300 . ?
C5 H5 0.9300 . ?
C41 C40 1.362(10) . ?
C41 H41 0.9300 . ?
C45 C44 1.414(9) . ?
C45 H45 0.9300 . ?
C53 C52 1.360(8) . ?
C53 H53 0.9300 . ?
C56 H56 0.9300 . ?
C40 H40 0.9300 . ?
C52 H52 0.9300 . ?
C43 C44 1.352(10) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
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
Cd O14 N12 O15 174.5(4) . . . . ?
Cd O14 N12 O16 -5.4(4) . . . . ?
C1 N1 N2 Cd -11.8(4) . . . . ?
C11 N1 N2 Cd 170.0(3) . . . . ?
C49 N10 N11 Cd 3.7(4) . . . . ?
C59 N10 N11 Cd -175.0(3) . . . . ?
C25 N6 N7 Cd -9.6(5) . . . . ?
C35 N6 N7 Cd 172.1(3) . . . . ?
C27 C26 C36 C34 -177.6(4) . . . . ?
C25 C26 C36 C34 4.1(6) . . . . ?
C27 C26 C36 C30 0.9(6) . . . . ?
C25 C26 C36 C30 -177.4(4) . . . . ?
C26 C36 C34 C33 178.1(4) . . . . ?
C30 C36 C34 C33 -0.3(7) . . . . ?
C26 C36 C34 C35 -0.5(6) . . . . ?
C30 C36 C34 C35 -178.9(4) . . . . ?
C15 C14 C24 C22 -179.9(4) . . . . ?
C13 C14 C24 C22 1.1(6) . . . . ?
C15 C14 C24 C18 1.7(6) . . . . ?
C13 C14 C24 C18 -177.4(4) . . . . ?
C23 N4 C13 O6 -178.5(5) . . . . ?
N5 N4 C13 O6 3.2(7) . . . . ?
C23 N4 C13 C14 1.7(7) . . . . ?
N5 N4 C13 C14 -176.7(4) . . . . ?
C15 C14 C13 O6 -1.9(7) . . . . ?
C24 C14 C13 O6 177.1(4) . . . . ?
C15 C14 C13 N4 178.0(4) . . . . ?
C24 C14 C13 N4 -3.0(6) . . . . ?
C1 N1 C11 O2 -178.7(4) . . . . ?
N2 N1 C11 O2 -0.7(6) . . . . ?
C1 N1 C11 C10 0.9(6) . . . . ?
N2 N1 C11 C10 178.9(4) . . . . ?
C25 N6 C35 O9 -173.0(4) . . . . ?
N7 N6 C35 O9 5.1(6) . . . . ?
C25 N6 C35 C34 7.7(6) . . . . ?
N7 N6 C35 C34 -174.2(4) . . . . ?
C33 C34 C35 O9 -3.0(8) . . . . ?
C36 C34 C35 O9 175.6(5) . . . . ?
C33 C34 C35 N6 176.4(4) . . . . ?
C36 C34 C35 N6 -5.1(6) . . . . ?
O2 C11 C10 C9 1.6(8) . . . . ?
N1 C11 C10 C9 -178.0(4) . . . . ?
O2 C11 C10 C12 -179.3(5) . . . . ?
N1 C11 C10 C12 1.2(6) . . . . ?
Cd O12 C49 N10 -3.4(5) . . . . ?
Cd O12 C49 C50 177.0(3) . . . . ?
C59 N10 C49 O12 178.3(4) . . . . ?
N11 N10 C49 O12 -0.3(6) . . . . ?
C59 N10 C49 C50 -2.2(6) . . . . ?
N11 N10 C49 C50 179.3(3) . . . . ?
C51 C50 C49 O12 0.8(6) . . . . ?
C60 C50 C49 O12 -179.5(4) . . . . ?
C51 C50 C49 N10 -178.8(4) . . . . ?
C60 C50 C49 N10 1.0(6) . . . . ?
C9 C10 C12 C2 179.1(4) . . . . ?
C11 C10 C12 C2 0.0(7) . . . . ?
C9 C10 C12 C6 -1.8(7) . . . . ?
C11 C10 C12 C6 179.1(4) . . . . ?
C3 C2 C12 C10 178.3(4) . . . . ?
C1 C2 C12 C10 -3.1(6) . . . . ?
C3 C2 C12 C6 -0.7(7) . . . . ?
C1 C2 C12 C6 177.9(4) . . . . ?
C36 C26 C27 C28 -0.3(7) . . . . ?
C25 C26 C27 C28 178.0(4) . . . . ?
C51 C50 C60 C58 -179.9(4) . . . . ?
C49 C50 C60 C58 0.3(6) . . . . ?
C51 C50 C60 C54 0.4(6) . . . . ?
C49 C50 C60 C54 -179.3(4) . . . . ?
C13 N4 C23 O7 -179.8(5) . . . . ?
N5 N4 C23 O7 -1.4(7) . . . . ?
C13 N4 C23 C22 1.6(7) . . . . ?
N5 N4 C23 C22 179.9(4) . . . . ?
C14 C24 C22 C21 -177.7(4) . . . . ?
C18 C24 C22 C21 0.7(7) . . . . ?
C14 C24 C22 C23 2.3(7) . . . . ?
C18 C24 C22 C23 -179.3(4) . . . . ?
O7 C23 C22 C21 -2.2(7) . . . . ?
N4 C23 C22 C21 176.4(4) . . . . ?
O7 C23 C22 C24 177.8(5) . . . . ?
N4 C23 C22 C24 -3.6(6) . . . . ?
Cd O1 C1 N1 16.3(6) . . . . ?
Cd O1 C1 C2 -163.6(3) . . . . ?
N2 N1 C1 O1 -1.9(6) . . . . ?
C11 N1 C1 O1 176.2(4) . . . . ?
N2 N1 C1 C2 178.1(4) . . . . ?
C11 N1 C1 C2 -3.8(6) . . . . ?
C3 C2 C1 O1 3.4(7) . . . . ?
C12 C2 C1 O1 -175.2(4) . . . . ?
C3 C2 C1 N1 -176.6(4) . . . . ?
C12 C2 C1 N1 4.8(6) . . . . ?
C54 C60 C58 C57 -1.6(7) . . . . ?
C50 C60 C58 C57 178.7(4) . . . . ?
C54 C60 C58 C59 179.0(4) . . . . ?
C50 C60 C58 C59 -0.6(6) . . . . ?
C34 C36 C30 C29 178.1(4) . . . . ?
C26 C36 C30 C29 -0.4(6) . . . . ?
C34 C36 C30 C31 -0.4(6) . . . . ?
C26 C36 C30 C31 -178.9(4) . . . . ?
Cd O8 C25 N6 14.5(6) . . . . ?
Cd O8 C25 C26 -165.7(3) . . . . ?
N7 N6 C25 O8 -2.5(6) . . . . ?
C35 N6 C25 O8 175.6(4) . . . . ?
N7 N6 C25 C26 177.7(4) . . . . ?
C35 N6 C25 C26 -4.2(6) . . . . ?
C27 C26 C25 O8 0.0(7) . . . . ?
C36 C26 C25 O8 178.3(4) . . . . ?
C27 C26 C25 N6 179.7(4) . . . . ?
C36 C26 C25 N6 -1.9(6) . . . . ?
C24 C14 C15 C16 0.4(7) . . . . ?
C13 C14 C15 C16 179.5(4) . . . . ?
C60 C50 C51 C52 -1.0(7) . . . . ?
C49 C50 C51 C52 178.8(5) . . . . ?
C37 N8 C47 O10 177.2(5) . . . . ?
N9 N8 C47 O10 -5.0(7) . . . . ?
C37 N8 C47 C46 -1.6(7) . . . . ?
N9 N8 C47 C46 176.2(4) . . . . ?
C49 N10 C59 O13 -177.1(4) . . . . ?
N11 N10 C59 O13 1.4(6) . . . . ?
C49 N10 C59 C58 1.9(6) . . . . ?
N11 N10 C59 C58 -179.6(4) . . . . ?
C57 C58 C59 O13 -0.8(8) . . . . ?
C60 C58 C59 O13 178.6(5) . . . . ?
C57 C58 C59 N10 -179.8(4) . . . . ?
C60 C58 C59 N10 -0.4(6) . . . . ?
C22 C24 C18 C17 179.0(4) . . . . ?
C14 C24 C18 C17 -2.5(7) . . . . ?
C22 C24 C18 C19 -0.1(7) . . . . ?
C14 C24 C18 C19 178.3(4) . . . . ?
C46 C48 C38 C39 179.2(5) . . . . ?
C42 C48 C38 C39 -0.5(8) . . . . ?
C46 C48 C38 C37 -0.6(7) . . . . ?
C42 C48 C38 C37 179.7(5) . . . . ?
C12 C2 C3 C4 0.3(7) . . . . ?
C1 C2 C3 C4 -178.2(4) . . . . ?
C38 C48 C46 C45 -177.8(5) . . . . ?
C42 C48 C46 C45 1.9(8) . . . . ?
C38 C48 C46 C47 1.3(8) . . . . ?
C42 C48 C46 C47 -179.0(4) . . . . ?
O10 C47 C46 C45 0.1(8) . . . . ?
N8 C47 C46 C45 178.8(4) . . . . ?
O10 C47 C46 C48 -179.0(5) . . . . ?
N8 C47 C46 C48 -0.2(7) . . . . ?
C31 C30 C29 C28 177.7(5) . . . . ?
C36 C30 C29 C28 -0.7(7) . . . . ?
C12 C10 C9 C8 0.4(7) . . . . ?
C11 C10 C9 C8 179.5(5) . . . . ?
C30 C29 C28 C27 1.3(8) . . . . ?
C26 C27 C28 C29 -0.8(8) . . . . ?
C10 C12 C6 C5 -178.7(4) . . . . ?
C2 C12 C6 C5 0.4(7) . . . . ?
C10 C12 C6 C7 2.6(7) . . . . ?
C2 C12 C6 C7 -178.4(4) . . . . ?
C47 N8 C37 O11 -178.9(5) . . . . ?
N9 N8 C37 O11 3.3(7) . . . . ?
C47 N8 C37 C38 2.3(8) . . . . ?
N9 N8 C37 C38 -175.6(4) . . . . ?
C39 C38 C37 O11 0.3(8) . . . . ?
C48 C38 C37 O11 -179.9(5) . . . . ?
C39 C38 C37 N8 179.1(5) . . . . ?
C48 C38 C37 N8 -1.0(7) . . . . ?
C14 C15 C16 C17 -1.7(8) . . . . ?
C10 C9 C8 C7 0.3(8) . . . . ?
C15 C16 C17 C18 0.8(8) . . . . ?
C19 C18 C17 C16 -179.6(5) . . . . ?
C24 C18 C17 C16 1.3(7) . . . . ?
C24 C22 C21 C20 -0.8(8) . . . . ?
C23 C22 C21 C20 179.2(5) . . . . ?
C58 C60 C54 C55 0.8(6) . . . . ?
C50 C60 C54 C55 -179.5(4) . . . . ?
C58 C60 C54 C53 -179.6(4) . . . . ?
C50 C60 C54 C53 0.1(6) . . . . ?
C46 C48 C42 C41 -179.9(5) . . . . ?
C38 C48 C42 C41 -0.2(8) . . . . ?
C46 C48 C42 C43 -0.8(8) . . . . ?
C38 C48 C42 C43 178.8(5) . . . . ?
C36 C34 C33 C32 0.1(7) . . . . ?
C35 C34 C33 C32 178.6(5) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C17 C18 C19 C20 -179.5(5) . . . . ?
C24 C18 C19 C20 -0.4(8) . . . . ?
C34 C33 C32 C31 1.1(8) . . . . ?
C9 C8 C7 C6 0.5(9) . . . . ?
C5 C6 C7 C8 179.4(6) . . . . ?
C12 C6 C7 C8 -1.9(8) . . . . ?
C60 C58 C57 C56 1.3(8) . . . . ?
C59 C58 C57 C56 -179.3(5) . . . . ?
C33 C32 C31 C30 -1.9(8) . . . . ?
C29 C30 C31 C32 -176.9(5) . . . . ?
C36 C30 C31 C32 1.6(7) . . . . ?
C18 C19 C20 C21 0.4(9) . . . . ?
C22 C21 C20 C19 0.2(9) . . . . ?
C60 C54 C55 C56 0.3(8) . . . . ?
C53 C54 C55 C56 -179.3(6) . . . . ?
C48 C38 C39 C40 1.5(8) . . . . ?
C37 C38 C39 C40 -178.7(5) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C7 C6 C5 C4 179.0(5) . . . . ?
C12 C6 C5 C4 0.3(8) . . . . ?
C43 C42 C41 C40 -179.2(6) . . . . ?
C48 C42 C41 C40 -0.1(9) . . . . ?
C48 C46 C45 C44 -1.8(8) . . . . ?
C47 C46 C45 C44 179.1(5) . . . . ?
C55 C54 C53 C52 179.6(5) . . . . ?
C60 C54 C53 C52 0.0(8) . . . . ?
C54 C55 C56 C57 -0.6(9) . . . . ?
C58 C57 C56 C55 -0.2(9) . . . . ?
C42 C41 C40 C39 1.2(10) . . . . ?
C38 C39 C40 C41 -1.9(9) . . . . ?
C54 C53 C52 C51 -0.5(9) . . . . ?
C50 C51 C52 C53 1.0(9) . . . . ?
C41 C42 C43 C44 178.7(7) . . . . ?
C48 C42 C43 C44 -0.3(10) . . . . ?
C42 C43 C44 C45 0.4(11) . . . . ?
C46 C45 C44 C43 0.6(10) . . . . ?
