#------------------------------------------------------------------------------
#$Date: 2024-05-04 00:31:52 +0200 (Sat 04 de May de 2024) $
#$Revision: 291481 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/85/7248579.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_7248579
loop_
_publ_author_name
'Trofimova, Olesya Yur'evna'
'Meshcheryakova, Irina N.'
'Druzhkov, Nikolai'
'Ershova, Irina V.'
'Maleeva, Aryna Valer'evna'
'Cherkasov, Anton Vladimirovich'
'Yakushev, Ilya'
'Dorovatovskii, Pavel'
'Aysin, Rinat R.'
'Piskunov, Alexandr Vladimirovich'
_publ_section_title
;
 STRUCTURAL DIVERSITY OF CADMIUM COORDINATION POLYMERS BASED ON THE
 EXTENDED ANILATE-TYPE LIGAND
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D4CE00272E
_journal_year                    2024
_chemical_formula_sum            'C50 H63 Cd N5 O5'
_chemical_formula_weight         926.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-03-11 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.1390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0955(4)
_cell_length_b                   40.9697(15)
_cell_length_c                   11.4889(4)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.68
_cell_volume                     4704.1(3)
_computing_cell_refinement       Saint
_computing_data_collection       APEX3
_computing_data_reduction        Saint
_computing_structure_refinement  SHELXL-2019/2
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest (CMOS)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0189
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            61434
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.997
_diffrn_reflns_theta_min         2.098
_diffrn_source                   'microfocus source'
_exptl_absorpt_coefficient_mu    0.515
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_correction_T_min  0.8152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       plate
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         11332
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0310
_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)+(0.0182P)²+6.4825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0684
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10682
_reflns_number_total             11332
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00272e2.cif
_cod_data_source_block           cdqnphnprdipy
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7248579
_shelx_shelxl_version_number     2019/3
_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_min   0.790
_shelx_estimated_absorpt_t_max   0.909
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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 0.01437(2) 0.33871(2) 0.20553(2) 0.01339(4) Uani 1 1 d . . . . .
O1 O 0.16432(14) 0.37000(3) 0.34167(11) 0.0198(3) Uani 1 1 d . . . . .
O2 O 0.14427(13) 0.36835(3) 0.11041(11) 0.0173(3) Uani 1 1 d . . . . .
O3 O 0.10302(13) 0.66807(3) 0.64739(11) 0.0166(2) Uani 1 1 d . . . . .
O4 O 0.12922(14) 0.61632(3) 0.78408(11) 0.0196(3) Uani 1 1 d . . . . .
N1 N 0.26447(15) 0.48035(4) 0.12388(13) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.25257(15) 0.60178(3) 0.34924(13) 0.0146(3) Uani 1 1 d . . . . .
N3 N 0.11364(15) 0.28874(4) 0.22406(13) 0.0163(3) Uani 1 1 d . . . . .
N4 N 0.85633(16) 0.17750(4) 0.54483(13) 0.0182(3) Uani 1 1 d . . . . .
C1 C 0.20191(17) 0.39473(4) 0.29370(14) 0.0133(3) Uani 1 1 d . . . . .
C2 C 0.19032(17) 0.39510(4) 0.16095(14) 0.0125(3) Uani 1 1 d . . . . .
C3 C 0.22767(17) 0.42253(4) 0.10215(14) 0.0127(3) Uani 1 1 d . . . . .
C4 C 0.25849(16) 0.45179(4) 0.17296(14) 0.0127(3) Uani 1 1 d . . . . .
C5 C 0.28443(17) 0.44918(4) 0.30217(14) 0.0135(3) Uani 1 1 d . . . . .
H5A H 0.320332 0.467755 0.345043 0.016 Uiso 1 1 calc R U . . .
C6 C 0.26097(17) 0.42247(4) 0.36345(14) 0.0130(3) Uani 1 1 d . . . . .
C7 C 0.21735(17) 0.42126(4) -0.03307(14) 0.0160(3) Uani 1 1 d D . . . .
C8 C 0.2988(4) 0.39183(7) -0.0671(3) 0.0249(7) Uani 0.907(13) 1 d D U P A 1
H8A H 0.290825 0.390335 -0.152919 0.037 Uiso 0.907(13) 1 calc R U P A 1
H8B H 0.264297 0.371774 -0.035848 0.037 Uiso 0.907(13) 1 calc R U P A 1
H8C H 0.393049 0.394652 -0.034094 0.037 Uiso 0.907(13) 1 calc R U P A 1
C9 C 0.0698(2) 0.41731(11) -0.0858(2) 0.0256(8) Uani 0.907(13) 1 d D U P A 1
H9A H 0.062479 0.416005 -0.171621 0.038 Uiso 0.907(13) 1 calc R U P A 1
H9B H 0.018608 0.436111 -0.063915 0.038 Uiso 0.907(13) 1 calc R U P A 1
H9C H 0.034090 0.397276 -0.055436 0.038 Uiso 0.907(13) 1 calc R U P A 1
C10 C 0.2730(6) 0.45103(9) -0.0908(3) 0.0339(10) Uani 0.907(13) 1 d D U P A 1
H10A H 0.275708 0.446462 -0.174129 0.051 Uiso 0.907(13) 1 calc R U P A 1
H10B H 0.363690 0.455721 -0.051579 0.051 Uiso 0.907(13) 1 calc R U P A 1
H10C H 0.215347 0.469940 -0.083473 0.051 Uiso 0.907(13) 1 calc R U P A 1
C8' C 0.250(5) 0.3877(5) -0.080(4) 0.036(9) Uani 0.093(13) 1 d D U P A 2
H8'A H 0.271661 0.389932 -0.160156 0.055 Uiso 0.093(13) 1 calc R U P A 2
H8'B H 0.172368 0.373247 -0.080843 0.055 Uiso 0.093(13) 1 calc R U P A 2
H8'C H 0.326736 0.378294 -0.029267 0.055 Uiso 0.093(13) 1 calc R U P A 2
C9' C 0.0780(18) 0.4328(12) -0.087(2) 0.033(8) Uani 0.093(13) 1 d D U P A 2
H9'A H 0.062676 0.427019 -0.170915 0.049 Uiso 0.093(13) 1 calc R U P A 2
H9'B H 0.071917 0.456532 -0.078871 0.049 Uiso 0.093(13) 1 calc R U P A 2
H9'C H 0.010306 0.422233 -0.046908 0.049 Uiso 0.093(13) 1 calc R U P A 2
C10' C 0.316(3) 0.4451(8) -0.077(4) 0.033(10) Uani 0.093(13) 1 d D U P A 2
H10D H 0.311508 0.442899 -0.162560 0.049 Uiso 0.093(13) 1 calc R U P A 2
H10E H 0.406868 0.440155 -0.039223 0.049 Uiso 0.093(13) 1 calc R U P A 2
H10F H 0.292522 0.467472 -0.057912 0.049 Uiso 0.093(13) 1 calc R U P A 2
C11 C 0.28523(18) 0.42063(4) 0.49752(15) 0.0168(3) Uani 1 1 d . . . . .
C12 C 0.3733(2) 0.39124(5) 0.53989(17) 0.0252(4) Uani 1 1 d . . . . .
H12A H 0.456826 0.392229 0.505811 0.038 Uiso 1 1 calc R U . . .
H12B H 0.325646 0.371006 0.515075 0.038 Uiso 1 1 calc R U . . .
H12C H 0.393496 0.391700 0.625856 0.038 Uiso 1 1 calc R U . . .
C13 C 0.1493(2) 0.41798(6) 0.54309(17) 0.0310(5) Uani 1 1 d . . . . .
H13A H 0.104942 0.397654 0.514516 0.047 Uiso 1 1 calc R U . . .
H13B H 0.093059 0.436605 0.514506 0.047 Uiso 1 1 calc R U . . .
H13C H 0.163567 0.417985 0.629260 0.047 Uiso 1 1 calc R U . . .
C14 C 0.3561(2) 0.45144(5) 0.54939(16) 0.0257(4) Uani 1 1 d . . . . .
H14A H 0.443190 0.453422 0.521610 0.039 Uiso 1 1 calc R U . . .
H14B H 0.369302 0.450025 0.635402 0.039 Uiso 1 1 calc R U . . .
H14C H 0.301311 0.470604 0.524380 0.039 Uiso 1 1 calc R U . . .
C15 C 0.26498(17) 0.50926(4) 0.18871(14) 0.0138(3) Uani 1 1 d . . . . .
C16 C 0.35350(18) 0.53434(4) 0.16816(15) 0.0164(3) Uani 1 1 d . . . . .
H16A H 0.416479 0.530721 0.115417 0.020 Uiso 1 1 calc R U . . .
C17 C 0.35040(18) 0.56425(4) 0.22356(15) 0.0156(3) Uani 1 1 d . . . . .
H17A H 0.410444 0.580958 0.207364 0.019 Uiso 1 1 calc R U . . .
C18 C 0.25995(17) 0.57035(4) 0.30339(14) 0.0133(3) Uani 1 1 d . . . . .
C19 C 0.16796(17) 0.54572(4) 0.32010(15) 0.0156(3) Uani 1 1 d . . . . .
H19A H 0.103041 0.549602 0.370822 0.019 Uiso 1 1 calc R U . . .
C20 C 0.17009(18) 0.51583(4) 0.26393(15) 0.0161(3) Uani 1 1 d . . . . .
H20A H 0.106522 0.499577 0.276485 0.019 Uiso 1 1 calc R U . . .
C21 C 0.22990(16) 0.60707(4) 0.45724(15) 0.0128(3) Uani 1 1 d . . . . .
C22 C 0.18419(17) 0.63905(4) 0.49056(15) 0.0128(3) Uani 1 1 d . . . . .
C23 C 0.15090(17) 0.64220(4) 0.60336(15) 0.0136(3) Uani 1 1 d . . . . .
C24 C 0.16912(17) 0.61349(4) 0.68739(15) 0.0134(3) Uani 1 1 d . . . . .
C25 C 0.23541(17) 0.58334(4) 0.65724(15) 0.0132(3) Uani 1 1 d . . . . .
C26 C 0.25847(17) 0.58102(4) 0.54566(15) 0.0145(3) Uani 1 1 d . . . . .
H26A H 0.295768 0.561240 0.521852 0.017 Uiso 1 1 calc R U . . .
C27 C 0.16545(18) 0.66635(4) 0.39728(15) 0.0150(3) Uani 1 1 d . . . . .
C28 C 0.06720(19) 0.65538(5) 0.28952(16) 0.0196(4) Uani 1 1 d . . . . .
H28A H -0.015780 0.647614 0.315229 0.029 Uiso 1 1 calc R U . . .
H28B H 0.107555 0.637701 0.249067 0.029 Uiso 1 1 calc R U . . .
H28C H 0.047289 0.673853 0.235682 0.029 Uiso 1 1 calc R U . . .
C29 C 0.30121(19) 0.67485(5) 0.35995(17) 0.0213(4) Uani 1 1 d . . . . .
H29A H 0.340028 0.655270 0.329297 0.032 Uiso 1 1 calc R U . . .
H29B H 0.361473 0.683069 0.428023 0.032 Uiso 1 1 calc R U . . .
H29C H 0.288919 0.691656 0.298656 0.032 Uiso 1 1 calc R U . . .
C30 C 0.1086(2) 0.69846(4) 0.44034(17) 0.0231(4) Uani 1 1 d . . . . .
H30A H 0.019795 0.694385 0.462476 0.035 Uiso 1 1 calc R U . . .
H30B H 0.101397 0.714710 0.377176 0.035 Uiso 1 1 calc R U . . .
H30C H 0.168450 0.706649 0.508703 0.035 Uiso 1 1 calc R U . . .
C31 C 0.27229(19) 0.55722(4) 0.75145(16) 0.0180(3) Uani 1 1 d . . . . .
C32 C 0.3698(2) 0.57149(5) 0.85329(18) 0.0289(4) Uani 1 1 d . . . . .
H32A H 0.450957 0.579014 0.823732 0.043 Uiso 1 1 calc R U . . .
H32B H 0.393353 0.554649 0.913226 0.043 Uiso 1 1 calc R U . . .
H32C H 0.327377 0.589918 0.887951 0.043 Uiso 1 1 calc R U . . .
C33 C 0.1453(2) 0.54434(5) 0.7960(2) 0.0335(5) Uani 1 1 d . . . . .
H33A H 0.083967 0.535484 0.729829 0.050 Uiso 1 1 calc R U . . .
H33B H 0.101416 0.562240 0.832341 0.050 Uiso 1 1 calc R U . . .
H33C H 0.169729 0.527113 0.854280 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3418(2) 0.52835(5) 0.70103(19) 0.0304(5) Uani 1 1 d . . . . .
H34A H 0.421548 0.536091 0.669706 0.046 Uiso 1 1 calc R U . . .
H34B H 0.280247 0.518158 0.637788 0.046 Uiso 1 1 calc R U . . .
H34C H 0.368096 0.512307 0.763294 0.046 Uiso 1 1 calc R U . . .
C35 C 0.19261(19) 0.27919(5) 0.14525(16) 0.0212(4) Uani 1 1 d . . . . .
H35A H 0.214820 0.294700 0.089651 0.025 Uiso 1 1 calc R U . . .
C36 C 0.24272(19) 0.24800(5) 0.14146(17) 0.0226(4) Uani 1 1 d . . . . .
H36A H 0.297709 0.242267 0.084021 0.027 Uiso 1 1 calc R U . . .
C37 C 0.21211(17) 0.22501(5) 0.22239(17) 0.0195(4) Uani 1 1 d . . . . .
C38 C 0.13280(18) 0.23502(4) 0.30553(16) 0.0189(4) Uani 1 1 d . . . . .
H38A H 0.111170 0.220136 0.363397 0.023 Uiso 1 1 calc R U . . .
C39 C 0.08565(18) 0.26676(4) 0.30341(16) 0.0172(3) Uani 1 1 d . . . . .
H39A H 0.031305 0.273225 0.360469 0.021 Uiso 1 1 calc R U . . .
C40 C 0.2639(2) 0.19053(5) 0.2189(2) 0.0276(4) Uani 1 1 d . . . . .
H40A H 0.245617 0.182269 0.137240 0.033 Uiso 1 1 calc R U . . .
H40B H 0.214950 0.176476 0.268541 0.033 Uiso 1 1 calc R U . . .
C41 C 0.41420(19) 0.18801(5) 0.26206(18) 0.0223(4) Uani 1 1 d . . . . .
H41A H 0.445071 0.165619 0.247782 0.027 Uiso 1 1 calc R U . . .
H41B H 0.462869 0.203309 0.216579 0.027 Uiso 1 1 calc R U . . .
C42 C 0.44728(18) 0.19592(5) 0.39302(17) 0.0208(4) Uani 1 1 d . . . . .
H42A H 0.425552 0.219105 0.405624 0.025 Uiso 1 1 calc R U . . .
H42B H 0.390333 0.182388 0.437327 0.025 Uiso 1 1 calc R U . . .
C43 C 0.59233(18) 0.18996(4) 0.44104(15) 0.0174(3) Uani 1 1 d . . . . .
C44 C 0.64758(19) 0.15872(4) 0.44171(16) 0.0195(4) Uani 1 1 d . . . . .
H44A H 0.595647 0.141041 0.406581 0.023 Uiso 1 1 calc R U . . .
C45 C 0.77773(19) 0.15355(4) 0.49347(16) 0.0186(4) Uani 1 1 d . . . . .
H45A H 0.813421 0.132108 0.492787 0.022 Uiso 1 1 calc R U . . .
C46 C 0.67566(19) 0.21492(4) 0.48883(17) 0.0205(4) Uani 1 1 d . . . . .
H46A H 0.644240 0.236803 0.486684 0.025 Uiso 1 1 calc R U . . .
C47 C 0.8052(2) 0.20770(5) 0.53976(17) 0.0209(4) Uani 1 1 d . . . . .
H47A H 0.860448 0.225079 0.572771 0.025 Uiso 1 1 calc R U . . .
O1S O 0.42426(16) 0.22147(4) 0.94523(13) 0.0311(3) Uani 1 1 d . . . . .
N1S N 0.49473(17) 0.18866(4) 0.80649(15) 0.0243(3) Uani 1 1 d . . . . .
C1S C 0.4191(2) 0.19597(5) 0.88924(18) 0.0256(4) Uani 1 1 d . . . . .
H1SA H 0.355985 0.180062 0.906055 0.031 Uiso 1 1 calc R U . . .
C2S C 0.5893(3) 0.21197(7) 0.7729(2) 0.0431(6) Uani 1 1 d . . . . .
H2SA H 0.591812 0.231171 0.824039 0.065 Uiso 1 1 calc R U . . .
H2SB H 0.562004 0.218584 0.691041 0.065 Uiso 1 1 calc R U . . .
H2SC H 0.678368 0.202010 0.780773 0.065 Uiso 1 1 calc R U . . .
C3S C 0.4839(3) 0.15765(6) 0.7444(2) 0.0397(6) Uani 1 1 d . . . . .
H3SA H 0.421347 0.143409 0.778255 0.060 Uiso 1 1 calc R U . . .
H3SB H 0.572045 0.147222 0.751903 0.060 Uiso 1 1 calc R U . . .
H3SC H 0.450952 0.161422 0.661054 0.060 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'
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'
Cd Cd -0.8075 1.2024 '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
O2 Cd1 O3 150.87(4) . 3_566 ?
O2 Cd1 N3 104.99(5) . . ?
O3 Cd1 N3 95.27(5) 3_566 . ?
O2 Cd1 O4 90.45(5) . 3_566 ?
O3 Cd1 O4 70.14(4) 3_566 3_566 ?
N3 Cd1 O4 164.54(5) . 3_566 ?
O2 Cd1 N4 98.75(5) . 4_465 ?
O3 Cd1 N4 100.73(5) 3_566 4_465 ?
N3 Cd1 N4 93.43(5) . 4_465 ?
O4 Cd1 N4 84.67(5) 3_566 4_465 ?
O2 Cd1 O1 70.16(4) . . ?
O3 Cd1 O1 85.74(5) 3_566 . ?
N3 Cd1 O1 101.04(5) . . ?
O4 Cd1 O1 83.39(5) 3_566 . ?
N4 Cd1 O1 163.58(5) 4_465 . ?
C1 O1 Cd1 110.68(11) . . ?
C2 O2 Cd1 116.60(10) . . ?
C23 O3 Cd1 117.66(11) . 3_566 ?
C24 O4 Cd1 113.50(11) . 3_566 ?
C4 N1 C15 121.76(15) . . ?
C21 N2 C18 122.31(15) . . ?
C39 N3 C35 117.69(16) . . ?
C39 N3 Cd1 122.38(12) . . ?
C35 N3 Cd1 119.55(12) . . ?
C47 N4 C45 117.08(16) . . ?
C47 N4 Cd1 120.57(12) . 4_666 ?
C45 N4 Cd1 115.45(12) . 4_666 ?
O1 C1 C6 121.12(15) . . ?
O1 C1 C2 118.15(15) . . ?
C6 C1 C2 120.68(14) . . ?
O2 C2 C3 124.81(15) . . ?
O2 C2 C1 114.52(14) . . ?
C3 C2 C1 120.67(15) . . ?
C2 C3 C4 116.40(14) . . ?
C2 C3 C7 118.52(14) . . ?
C4 C3 C7 124.64(14) . . ?
N1 C4 C3 121.06(15) . . ?
N1 C4 C5 119.20(15) . . ?
C3 C4 C5 119.74(15) . . ?
C6 C5 C4 124.65(15) . . ?
C6 C5 H5A 117.7 . . ?
C4 C5 H5A 117.7 . . ?
C5 C6 C1 115.70(15) . . ?
C5 C6 C11 123.71(15) . . ?
C1 C6 C11 120.50(15) . . ?
C9' C7 C10' 105.7(18) . . ?
C9' C7 C8' 111.4(19) . . ?
C10' C7 C8' 106(2) . . ?
C10 C7 C9 108.0(2) . . ?
C10 C7 C8 105.8(2) . . ?
C9 C7 C8 109.9(2) . . ?
C9' C7 C3 109.1(11) . . ?
C10' C7 C3 110.9(17) . . ?
C8' C7 C3 113.5(16) . . ?
C10 C7 C3 115.59(19) . . ?
C9 C7 C3 108.91(15) . . ?
C8 C7 C3 108.62(17) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C8' H8'A 109.5 . . ?
C7 C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C7 C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C7 C9' H9'A 109.5 . . ?
C7 C9' H9'B 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
C7 C9' H9'C 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C7 C10' H10D 109.5 . . ?
C7 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C7 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C6 C11 C14 110.59(15) . . ?
C6 C11 C12 111.21(15) . . ?
C14 C11 C12 107.82(16) . . ?
C6 C11 C13 108.85(15) . . ?
C14 C11 C13 108.42(17) . . ?
C12 C11 C13 109.91(17) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C16 118.99(15) . . ?
N1 C15 C20 122.61(16) . . ?
C16 C15 C20 117.99(15) . . ?
C17 C16 C15 120.98(16) . . ?
C17 C16 H16A 119.5 . . ?
C15 C16 H16A 119.5 . . ?
C16 C17 C18 121.13(16) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
N2 C18 C19 122.66(15) . . ?
N2 C18 C17 118.96(15) . . ?
C19 C18 C17 117.73(15) . . ?
C20 C19 C18 121.17(16) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C19 C20 C15 120.87(16) . . ?
C19 C20 H20A 119.6 . . ?
C15 C20 H20A 119.6 . . ?
N2 C21 C22 120.05(15) . . ?
N2 C21 C26 119.31(15) . . ?
C22 C21 C26 120.55(15) . . ?
C23 C22 C21 117.08(15) . . ?
C23 C22 C27 123.96(15) . . ?
C21 C22 C27 118.79(14) . . ?
O3 C23 C22 126.30(16) . . ?
O3 C23 C24 113.82(14) . . ?
C22 C23 C24 119.88(15) . . ?
O4 C24 C25 120.45(15) . . ?
O4 C24 C23 118.19(15) . . ?
C25 C24 C23 121.34(15) . . ?
C26 C25 C24 115.63(15) . . ?
C26 C25 C31 124.74(15) . . ?
C24 C25 C31 119.63(15) . . ?
C25 C26 C21 124.42(16) . . ?
C25 C26 H26A 117.8 . . ?
C21 C26 H26A 117.8 . . ?
C29 C27 C28 109.94(15) . . ?
C29 C27 C22 109.43(14) . . ?
C28 C27 C22 110.41(14) . . ?
C29 C27 C30 106.49(15) . . ?
C28 C27 C30 106.25(15) . . ?
C22 C27 C30 114.18(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 C34 110.58(15) . . ?
C25 C31 C32 109.79(15) . . ?
C34 C31 C32 107.70(17) . . ?
C25 C31 C33 110.14(16) . . ?
C34 C31 C33 108.00(17) . . ?
C32 C31 C33 110.58(17) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 123.08(18) . . ?
N3 C35 H35A 118.5 . . ?
C36 C35 H35A 118.5 . . ?
C35 C36 C37 119.37(17) . . ?
C35 C36 H36A 120.3 . . ?
C37 C36 H36A 120.3 . . ?
C36 C37 C38 117.64(17) . . ?
C36 C37 C40 120.44(18) . . ?
C38 C37 C40 121.93(19) . . ?
C39 C38 C37 119.63(17) . . ?
C39 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
N3 C39 C38 122.57(17) . . ?
N3 C39 H39A 118.7 . . ?
C38 C39 H39A 118.7 . . ?
C37 C40 C41 112.67(16) . . ?
C37 C40 H40A 109.1 . . ?
C41 C40 H40A 109.1 . . ?
C37 C40 H40B 109.1 . . ?
C41 C40 H40B 109.1 . . ?
H40A C40 H40B 107.8 . . ?
C42 C41 C40 111.87(16) . . ?
C42 C41 H41A 109.2 . . ?
C40 C41 H41A 109.2 . . ?
C42 C41 H41B 109.2 . . ?
C40 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
C43 C42 C41 113.00(15) . . ?
C43 C42 H42A 109.0 . . ?
C41 C42 H42A 109.0 . . ?
C43 C42 H42B 109.0 . . ?
C41 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
C46 C43 C44 117.03(17) . . ?
C46 C43 C42 121.86(16) . . ?
C44 C43 C42 121.10(17) . . ?
C45 C44 C43 119.91(17) . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
N4 C45 C44 122.95(17) . . ?
N4 C45 H45A 118.5 . . ?
C44 C45 H45A 118.5 . . ?
C47 C46 C43 119.49(17) . . ?
C47 C46 H46A 120.3 . . ?
C43 C46 H46A 120.3 . . ?
N4 C47 C46 123.41(18) . . ?
N4 C47 H47A 118.3 . . ?
C46 C47 H47A 118.3 . . ?
C1S N1S C2S 120.64(18) . . ?
C1S N1S C3S 122.32(19) . . ?
C2S N1S C3S 117.03(19) . . ?
O1S C1S N1S 125.4(2) . . ?
O1S C1S H1SA 117.3 . . ?
N1S C1S H1SA 117.3 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 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 O2 2.1896(12) . ?
Cd1 O3 2.2145(12) 3_566 ?
Cd1 N3 2.2763(15) . ?
Cd1 O4 2.3578(13) 3_566 ?
Cd1 N4 2.3584(15) 4_465 ?
Cd1 O1 2.3897(13) . ?
O1 C1 1.239(2) . ?
O2 C2 1.295(2) . ?
O3 C23 1.297(2) . ?
O4 C24 1.240(2) . ?
N1 C4 1.304(2) . ?
N1 C15 1.399(2) . ?
N2 C21 1.311(2) . ?
N2 C18 1.397(2) . ?
N3 C39 1.340(2) . ?
N3 C35 1.346(2) . ?
N4 C47 1.339(2) . ?
N4 C45 1.345(2) . ?
C1 C6 1.467(2) . ?
C1 C2 1.513(2) . ?
C2 C3 1.391(2) . ?
C3 C4 1.457(2) . ?
C3 C7 1.543(2) . ?
C4 C5 1.474(2) . ?
C5 C6 1.341(2) . ?
C5 H5A 0.9500 . ?
C6 C11 1.527(2) . ?
C7 C9' 1.530(5) . ?
C7 C10' 1.531(5) . ?
C7 C8' 1.532(5) . ?
C7 C10 1.532(3) . ?
C7 C9 1.535(3) . ?
C7 C8 1.541(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11 C14 1.530(3) . ?
C11 C12 1.534(3) . ?
C11 C13 1.540(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.404(2) . ?
C15 C20 1.404(2) . ?
C16 C17 1.383(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.405(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.403(2) . ?
C19 C20 1.386(2) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.458(2) . ?
C21 C26 1.473(2) . ?
C22 C23 1.390(2) . ?
C22 C27 1.542(2) . ?
C23 C24 1.516(2) . ?
C24 C25 1.469(2) . ?
C25 C26 1.338(2) . ?
C25 C31 1.530(2) . ?
C26 H26A 0.9500 . ?
C27 C29 1.533(2) . ?
C27 C28 1.540(2) . ?
C27 C30 1.544(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C34 1.531(3) . ?
C31 C32 1.534(3) . ?
C31 C33 1.539(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.377(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.389(3) . ?
C36 H36A 0.9500 . ?
C37 C38 1.392(3) . ?
C37 C40 1.509(3) . ?
C38 C39 1.384(2) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C40 C41 1.532(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.529(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.510(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C46 1.387(3) . ?
C43 C44 1.396(2) . ?
C44 C45 1.380(3) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.387(3) . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
O1S C1S 1.224(3) . ?
N1S C1S 1.335(3) . ?
N1S C2S 1.441(3) . ?
N1S C3S 1.454(3) . ?
C1S H1SA 0.9500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C36 H36A O1S 0.95 2.34 3.285(2) 172.9 1_554 yes
C2S H2SC O3 0.98 2.64 3.594(3) 164.5 2_646 yes
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 O1 C1 C6 161.83(13) . . . . ?
Cd1 O1 C1 C2 -20.53(19) . . . . ?
Cd1 O2 C2 C3 -153.64(14) . . . . ?
Cd1 O2 C2 C1 26.49(18) . . . . ?
O1 C1 C2 O2 -1.8(2) . . . . ?
C6 C1 C2 O2 175.83(15) . . . . ?
O1 C1 C2 C3 178.30(16) . . . . ?
C6 C1 C2 C3 -4.0(2) . . . . ?
O2 C2 C3 C4 171.32(16) . . . . ?
C1 C2 C3 C4 -8.8(2) . . . . ?
O2 C2 C3 C7 -1.5(3) . . . . ?
C1 C2 C3 C7 178.39(15) . . . . ?
C15 N1 C4 C3 165.95(16) . . . . ?
C15 N1 C4 C5 -14.5(2) . . . . ?
C2 C3 C4 N1 -164.18(16) . . . . ?
C7 C3 C4 N1 8.1(3) . . . . ?
C2 C3 C4 C5 16.3(2) . . . . ?
C7 C3 C4 C5 -171.39(15) . . . . ?
N1 C4 C5 C6 168.97(17) . . . . ?
C3 C4 C5 C6 -11.5(3) . . . . ?
C4 C5 C6 C1 -1.7(2) . . . . ?
C4 C5 C6 C11 -178.33(16) . . . . ?
O1 C1 C6 C5 -173.05(16) . . . . ?
C2 C1 C6 C5 9.4(2) . . . . ?
O1 C1 C6 C11 3.7(3) . . . . ?
C2 C1 C6 C11 -173.89(15) . . . . ?
C2 C3 C7 C9' 90(2) . . . . ?
C4 C3 C7 C9' -83(2) . . . . ?
C2 C3 C7 C10' -154.3(18) . . . . ?
C4 C3 C7 C10' 33.6(18) . . . . ?
C2 C3 C7 C8' -35(2) . . . . ?
C4 C3 C7 C8' 153(2) . . . . ?
C2 C3 C7 C10 -174.2(3) . . . . ?
C4 C3 C7 C10 13.6(3) . . . . ?
C2 C3 C7 C9 64.1(3) . . . . ?
C4 C3 C7 C9 -108.1(2) . . . . ?
C2 C3 C7 C8 -55.6(3) . . . . ?
C4 C3 C7 C8 132.3(2) . . . . ?
C5 C6 C11 C14 -7.5(2) . . . . ?
C1 C6 C11 C14 176.07(16) . . . . ?
C5 C6 C11 C12 -127.23(19) . . . . ?
C1 C6 C11 C12 56.3(2) . . . . ?
C5 C6 C11 C13 111.5(2) . . . . ?
C1 C6 C11 C13 -64.9(2) . . . . ?
C4 N1 C15 C16 137.03(18) . . . . ?
C4 N1 C15 C20 -50.6(2) . . . . ?
N1 C15 C16 C17 174.99(16) . . . . ?
C20 C15 C16 C17 2.2(3) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C21 N2 C18 C19 44.6(2) . . . . ?
C21 N2 C18 C17 -144.87(17) . . . . ?
C16 C17 C18 N2 -174.47(16) . . . . ?
C16 C17 C18 C19 -3.4(3) . . . . ?
N2 C18 C19 C20 173.55(16) . . . . ?
C17 C18 C19 C20 2.9(3) . . . . ?
C18 C19 C20 C15 0.2(3) . . . . ?
N1 C15 C20 C19 -175.27(16) . . . . ?
C16 C15 C20 C19 -2.8(3) . . . . ?
C18 N2 C21 C22 -161.85(15) . . . . ?
C18 N2 C21 C26 21.6(2) . . . . ?
N2 C21 C22 C23 174.54(16) . . . . ?
C26 C21 C22 C23 -9.0(2) . . . . ?
N2 C21 C22 C27 -0.9(2) . . . . ?
C26 C21 C22 C27 175.55(15) . . . . ?
Cd1 O3 C23 C22 155.79(14) 3_566 . . . ?
Cd1 O3 C23 C24 -23.88(18) 3_566 . . . ?
C21 C22 C23 O3 -176.80(16) . . . . ?
C27 C22 C23 O3 -1.6(3) . . . . ?
C21 C22 C23 C24 2.9(2) . . . . ?
C27 C22 C23 C24 178.04(15) . . . . ?
Cd1 O4 C24 C25 -167.06(12) 3_566 . . . ?
Cd1 O4 C24 C23 14.56(19) 3_566 . . . ?
O3 C23 C24 O4 5.0(2) . . . . ?
C22 C23 C24 O4 -174.72(16) . . . . ?
O3 C23 C24 C25 -173.39(15) . . . . ?
C22 C23 C24 C25 6.9(2) . . . . ?
O4 C24 C25 C26 171.42(17) . . . . ?
C23 C24 C25 C26 -10.3(2) . . . . ?
O4 C24 C25 C31 -8.3(2) . . . . ?
C23 C24 C25 C31 170.05(15) . . . . ?
C24 C25 C26 C21 4.1(3) . . . . ?
C31 C25 C26 C21 -176.23(16) . . . . ?
N2 C21 C26 C25 -177.86(17) . . . . ?
C22 C21 C26 C25 5.6(3) . . . . ?
C23 C22 C27 C29 120.56(18) . . . . ?
C21 C22 C27 C29 -64.3(2) . . . . ?
C23 C22 C27 C28 -118.30(18) . . . . ?
C21 C22 C27 C28 56.8(2) . . . . ?
C23 C22 C27 C30 1.3(2) . . . . ?
C21 C22 C27 C30 176.45(16) . . . . ?
C26 C25 C31 C34 1.1(3) . . . . ?
C24 C25 C31 C34 -179.19(17) . . . . ?
C26 C25 C31 C32 119.9(2) . . . . ?
C24 C25 C31 C32 -60.5(2) . . . . ?
C26 C25 C31 C33 -118.1(2) . . . . ?
C24 C25 C31 C33 61.5(2) . . . . ?
C39 N3 C35 C36 1.4(3) . . . . ?
Cd1 N3 C35 C36 -171.67(15) . . . . ?
N3 C35 C36 C37 -0.4(3) . . . . ?
C35 C36 C37 C38 -1.0(3) . . . . ?
C35 C36 C37 C40 179.00(17) . . . . ?
C36 C37 C38 C39 1.3(3) . . . . ?
C40 C37 C38 C39 -178.69(17) . . . . ?
C35 N3 C39 C38 -1.1(3) . . . . ?
Cd1 N3 C39 C38 171.79(13) . . . . ?
C37 C38 C39 N3 -0.3(3) . . . . ?
C36 C37 C40 C41 72.7(2) . . . . ?
C38 C37 C40 C41 -107.4(2) . . . . ?
C37 C40 C41 C42 66.6(2) . . . . ?
C40 C41 C42 C43 173.51(16) . . . . ?
C41 C42 C43 C46 118.7(2) . . . . ?
C41 C42 C43 C44 -62.9(2) . . . . ?
C46 C43 C44 C45 3.0(3) . . . . ?
C42 C43 C44 C45 -175.50(17) . . . . ?
C47 N4 C45 C44 -2.9(3) . . . . ?
Cd1 N4 C45 C44 148.26(15) 4_666 . . . ?
C43 C44 C45 N4 0.1(3) . . . . ?
C44 C43 C46 C47 -3.4(3) . . . . ?
C42 C43 C46 C47 175.13(17) . . . . ?
C45 N4 C47 C46 2.5(3) . . . . ?
Cd1 N4 C47 C46 -147.10(16) 4_666 . . . ?
C43 C46 C47 N4 0.7(3) . . . . ?
C2S N1S C1S O1S -2.3(3) . . . . ?
C3S N1S C1S O1S 179.3(2) . . . . ?
