#------------------------------------------------------------------------------
#$Date: 2025-04-05 04:41:48 +0200 (Sat 05 de Apr de 2025) $
#$Revision: 298863 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/98/7249878.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_7249878
loop_
_publ_author_name
'Mai, Ying-Ying'
'Liu, Li'
'Dai, Jing-Cao'
_publ_section_title
;
 Photochromic pyridylfulgenates and their cadmium complexes
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1548
_journal_page_last               1559
_journal_paper_doi               10.1039/D4CE01219D
_journal_volume                  27
_journal_year                    2025
_chemical_formula_sum            'C83 H79 Cd2 N5 O17'
_chemical_formula_weight         1643.31
_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
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2023-09-20 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.706(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4124(11)
_cell_length_b                   17.2304(15)
_cell_length_c                   28.2016(19)
_cell_measurement_reflns_used    6676
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.3970
_cell_measurement_theta_min      3.7890
_cell_volume                     7966.3(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXTL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.0606
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            36753
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.431
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81305
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.390
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     952
_refine_ls_number_reflns         13947
_refine_ls_number_restraints     145
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0713
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0726P)²+18.9240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1607
_refine_ls_wR_factor_ref         0.1865
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9294
_reflns_number_total             13947
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce01219d2.cif
_cod_data_source_block           compound1
_cod_depositor_comments
'Adding full bibliography for 7249873--7249878.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7249878
_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   0.752
_shelx_estimated_absorpt_t_max   0.953
_shelxl_version_number           2014-3
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 0.11354(3) 1.57835(3) 0.17060(2) 0.04285(16) Uani 1 1 d . U . . .
Cd2 Cd 0.36484(3) 2.09626(3) 0.15615(2) 0.04383(16) Uani 1 1 d . . . . .
N01 N 0.0748(5) 1.3536(5) 0.2547(3) 0.093(2) Uani 1 1 d . U . . .
O01 O 0.1066(4) 1.4472(4) 0.2027(2) 0.0897(19) Uani 1 1 d . . . . .
C01 C 0.0825(6) 1.4279(6) 0.2413(4) 0.083(3) Uani 1 1 d . . . . .
H01A H 0.0689 1.4666 0.2625 0.100 Uiso 1 1 calc R U . . .
C02 C 0.0957(8) 1.2916(6) 0.2231(4) 0.124(4) Uani 1 1 d . . . . .
H02A H 0.0866 1.2425 0.2381 0.186 Uiso 1 1 calc R U . . .
H02B H 0.0623 1.2950 0.1943 0.186 Uiso 1 1 calc R U . . .
H02C H 0.1521 1.2959 0.2158 0.186 Uiso 1 1 calc R U . . .
C03 C 0.0469(8) 1.3324(8) 0.3014(4) 0.126(4) Uani 1 1 d . U . . .
H03A H 0.0454 1.2769 0.3042 0.188 Uiso 1 1 calc R U . . .
H03B H 0.0838 1.3533 0.3255 0.188 Uiso 1 1 calc R U . . .
H03C H -0.0067 1.3531 0.3051 0.188 Uiso 1 1 calc R U . . .
N1 N 0.1106(3) 1.7039(3) 0.13353(19) 0.0486(14) Uani 1 1 d . . . . .
N2 N 0.3512(4) 1.2156(3) 0.1204(2) 0.0541(15) Uani 1 1 d . . . . .
N3 N -0.0299(3) 1.5598(3) 0.1636(2) 0.0474(14) Uani 1 1 d . . . . .
N4 N 0.4944(3) 1.5825(4) 0.34931(19) 0.0527(15) Uani 1 1 d . . . . .
O1 O 0.3584(3) 2.0396(3) 0.07612(18) 0.0622(14) Uani 1 1 d . . . . .
O2 O 0.2659(3) 2.0146(3) 0.12732(17) 0.0606(13) Uani 1 1 d . . . . .
O3 O 0.0738(4) 2.0630(4) 0.0127(2) 0.093(2) Uani 1 1 d . . . . .
O4 O 0.2058(4) 2.0764(4) 0.0054(3) 0.122(3) Uani 1 1 d . . . . .
O5 O 0.1013(3) 1.5260(3) 0.09238(16) 0.0556(13) Uani 1 1 d . . . . .
O6 O 0.2227(3) 1.5246(3) 0.12871(17) 0.0592(13) Uani 1 1 d . . . . .
O7 O 0.2601(4) 1.6129(4) 0.0168(3) 0.113(3) Uani 1 1 d . . . . .
O8 O 0.3923(4) 1.5794(4) 0.0202(3) 0.102(2) Uani 1 1 d . . . . .
O9 O -0.3934(3) 1.5680(3) 0.26520(17) 0.0619(14) Uani 1 1 d . . . . .
O10 O -0.2976(3) 1.6550(3) 0.27792(16) 0.0636(14) Uani 1 1 d . . . . .
O11 O -0.4525(4) 1.4620(5) 0.1465(3) 0.121(3) Uani 1 1 d . U . . .
O12 O -0.4876(3) 1.5836(4) 0.16414(19) 0.0694(15) Uani 1 1 d . U . . .
O13 O 0.2037(4) 1.6236(4) 0.2309(2) 0.0918(13) Uani 1 1 d . U . . .
O14 O 0.0799(4) 1.6332(4) 0.24919(19) 0.0918(13) Uani 1 1 d . U . . .
O15 O 0.0766(4) 1.5004(4) 0.3671(3) 0.108(3) Uani 1 1 d . . . . .
O16 O 0.0373(4) 1.6227(4) 0.3562(2) 0.094(2) Uani 1 1 d . U . . .
C1 C 0.1034(5) 1.9174(4) 0.0560(3) 0.059(2) Uani 1 1 d . . . . .
H1A H 0.0513 1.9331 0.0457 0.071 Uiso 1 1 calc R U . . .
C2 C 0.1653(4) 1.9651(4) 0.0442(2) 0.0497(18) Uani 1 1 d . . . . .
C3 C 0.2524(4) 1.9493(4) 0.0536(2) 0.0413(15) Uani 1 1 d . . . . .
C4 C 0.2933(4) 1.8896(4) 0.0347(2) 0.0502(18) Uani 1 1 d . . . . .
C5 C 0.2963(4) 2.0044(4) 0.0872(2) 0.0426(15) Uani 1 1 d . . . . .
C6 C 0.1401(5) 2.0378(5) 0.0189(3) 0.066(2) Uani 1 1 d . . . . .
C7 C 0.1930(8) 2.1563(6) -0.0141(4) 0.114(4) Uani 1 1 d . . . . .
H7A H 0.1470 2.1809 0.0002 0.137 Uiso 1 1 calc R U . . .
H7B H 0.2412 2.1879 -0.0075 0.137 Uiso 1 1 calc R U . . .
C8 C 0.1778(9) 2.1489(9) -0.0632(5) 0.147(5) Uani 1 1 d . . . . .
H8A H 0.1692 2.1993 -0.0770 0.221 Uiso 1 1 calc R U . . .
H8B H 0.2237 2.1245 -0.0770 0.221 Uiso 1 1 calc R U . . .
H8C H 0.1300 2.1176 -0.0693 0.221 Uiso 1 1 calc R U . . .
C9 C 0.1616(4) 1.7619(4) 0.1449(2) 0.0502(17) Uani 1 1 d . . . . .
H9A H 0.1989 1.7548 0.1703 0.060 Uiso 1 1 calc R U . . .
C10 C 0.1620(4) 1.8316(4) 0.1211(2) 0.0522(18) Uani 1 1 d . . . . .
H10A H 0.1990 1.8701 0.1306 0.063 Uiso 1 1 calc R U . . .
C11 C 0.1076(4) 1.8444(4) 0.0830(2) 0.0501(17) Uani 1 1 d . . . . .
C12 C 0.0537(5) 1.7838(5) 0.0720(3) 0.066(2) Uani 1 1 d . . . . .
H12A H 0.0144 1.7895 0.0474 0.079 Uiso 1 1 calc R U . . .
C13 C 0.0581(5) 1.7167(5) 0.0970(3) 0.067(2) Uani 1 1 d . . . . .
H13A H 0.0222 1.6771 0.0880 0.080 Uiso 1 1 calc R U . . .
C14 C 0.3820(5) 1.8768(4) 0.0477(3) 0.061(2) Uani 1 1 d . . . . .
C15 C 0.4422(7) 1.8905(6) 0.0167(4) 0.091(3) Uani 1 1 d . U . . .
H15A H 0.4271 1.9066 -0.0140 0.109 Uiso 1 1 calc R U . . .
C16 C 0.5242(7) 1.8816(7) 0.0288(4) 0.098(3) Uani 1 1 d . U . . .
H16A H 0.5630 1.8908 0.0065 0.118 Uiso 1 1 calc R U . . .
C17 C 0.5467(7) 1.8601(7) 0.0718(5) 0.114(4) Uani 1 1 d . U . . .
H17A H 0.6019 1.8540 0.0799 0.137 Uiso 1 1 calc R U . . .
C18 C 0.4915(7) 1.8466(7) 0.1048(4) 0.113(4) Uani 1 1 d . U . . .
H18A H 0.5089 1.8315 0.1353 0.136 Uiso 1 1 calc R U . . .
C19 C 0.4067(6) 1.8554(6) 0.0931(3) 0.087(3) Uani 1 1 d . . . . .
H19A H 0.3685 1.8469 0.1159 0.104 Uiso 1 1 calc R U . . .
C20 C 0.2546(6) 1.8325(5) 0.0001(3) 0.083(3) Uani 1 1 d . . . . .
H20A H 0.2946 1.7951 -0.0086 0.125 Uiso 1 1 calc R U . . .
H20B H 0.2105 1.8065 0.0146 0.125 Uiso 1 1 calc R U . . .
H20C H 0.2342 1.8596 -0.0277 0.125 Uiso 1 1 calc R U . . .
C21 C 0.3586(5) 1.4374(5) 0.0531(3) 0.064(2) Uani 1 1 d . . . . .
H21A H 0.4100 1.4533 0.0446 0.076 Uiso 1 1 calc R U . . .
C22 C 0.2977(4) 1.4861(4) 0.0442(3) 0.0513(18) Uani 1 1 d . . . . .
C23 C 0.2100(4) 1.4667(4) 0.0520(2) 0.0437(16) Uani 1 1 d . . . . .
C24 C 0.1673(4) 1.4168(4) 0.0246(2) 0.0506(17) Uani 1 1 d . . . . .
C25 C 0.1746(4) 1.5086(4) 0.0940(2) 0.0450(16) Uani 1 1 d . . . . .
C26 C 0.3134(5) 1.5649(5) 0.0247(3) 0.077(3) Uani 1 1 d . . . . .
C27 C 0.4170(7) 1.6599(7) 0.0058(4) 0.108(3) Uani 1 1 d . U . . .
H27A H 0.3847 1.6990 0.0210 0.130 Uiso 1 1 calc R U . . .
H27B H 0.4743 1.6692 0.0139 0.130 Uiso 1 1 calc R U . . .
C28 C 0.4018(8) 1.6607(10) -0.0438(5) 0.153(5) Uani 1 1 d . U . . .
H28A H 0.4161 1.7106 -0.0561 0.230 Uiso 1 1 calc R U . . .
H28B H 0.4339 1.6213 -0.0580 0.230 Uiso 1 1 calc R U . . .
H28C H 0.3450 1.6509 -0.0510 0.230 Uiso 1 1 calc R U . . .
C29 C 0.3198(5) 1.2779(5) 0.1396(3) 0.059(2) Uani 1 1 d . . . . .
H29A H 0.2975 1.2727 0.1691 0.070 Uiso 1 1 calc R U . . .
C30 C 0.3180(5) 1.3499(5) 0.1188(3) 0.067(2) Uani 1 1 d . . . . .
H30A H 0.2939 1.3914 0.1338 0.080 Uiso 1 1 calc R U . . .
C31 C 0.3526(4) 1.3605(4) 0.0751(3) 0.0545(18) Uani 1 1 d . . . . .
C32 C 0.3847(5) 1.2949(5) 0.0539(3) 0.080(3) Uani 1 1 d . . . . .
H32A H 0.4080 1.2984 0.0246 0.097 Uiso 1 1 calc R U . . .
C33 C 0.3811(6) 1.2246(5) 0.0773(3) 0.080(3) Uani 1 1 d . . . . .
H33A H 0.4007 1.1809 0.0623 0.096 Uiso 1 1 calc R U . . .
C34 C 0.0845(4) 1.3885(4) 0.0348(2) 0.0512(18) Uani 1 1 d . . . . .
C35 C 0.0188(5) 1.4018(5) 0.0034(3) 0.064(2) Uani 1 1 d . . . . .
H35A H 0.0270 1.4295 -0.0243 0.077 Uiso 1 1 calc R U . . .
C36 C -0.0585(6) 1.3752(6) 0.0117(3) 0.077(3) Uani 1 1 d . . . . .
H36A H -0.1021 1.3869 -0.0093 0.093 Uiso 1 1 calc R U . . .
C37 C -0.0701(5) 1.3319(6) 0.0508(4) 0.078(3) Uani 1 1 d . . . . .
H37A H -0.1216 1.3119 0.0559 0.093 Uiso 1 1 calc R U . . .
C38 C -0.0068(7) 1.3172(6) 0.0830(4) 0.089(3) Uani 1 1 d . . . . .
H38A H -0.0156 1.2881 0.1100 0.107 Uiso 1 1 calc R U . . .
C39 C 0.0705(5) 1.3458(5) 0.0752(3) 0.071(2) Uani 1 1 d . . . . .
H39A H 0.1132 1.3362 0.0973 0.086 Uiso 1 1 calc R U . . .
C40 C 0.2024(6) 1.3822(5) -0.0190(3) 0.077(2) Uani 1 1 d . . . . .
H40A H 0.1632 1.3478 -0.0341 0.116 Uiso 1 1 calc R U . . .
H40B H 0.2155 1.4230 -0.0406 0.116 Uiso 1 1 calc R U . . .
H40C H 0.2511 1.3537 -0.0100 0.116 Uiso 1 1 calc R U . . .
C41 C -0.2874(4) 1.5117(4) 0.1559(2) 0.0556(19) Uani 1 1 d . . . . .
H41A H -0.3018 1.4652 0.1410 0.067 Uiso 1 1 calc R U . . .
C42 C -0.3492(4) 1.5547(4) 0.1711(2) 0.0491(17) Uani 1 1 d . . . . .
C43 C -0.3414(4) 1.6286(4) 0.1981(2) 0.0433(16) Uani 1 1 d . . . . .
C44 C -0.3368(4) 1.6972(5) 0.1766(2) 0.0539(18) Uani 1 1 d . . . . .
C45 C -0.3451(4) 1.6170(4) 0.2508(2) 0.0449(16) Uani 1 1 d . . . . .
C46 C -0.4328(5) 1.5276(5) 0.1586(3) 0.065(2) Uani 1 1 d . U . . .
C47 C -0.5729(5) 1.5689(6) 0.1531(4) 0.091(3) Uani 1 1 d . U . . .
H47A H -0.5922 1.5279 0.1733 0.109 Uiso 1 1 calc R U . . .
H47B H -0.5809 1.5527 0.1203 0.109 Uiso 1 1 calc R U . . .
C48 C -0.6178(6) 1.6404(7) 0.1611(5) 0.120(4) Uani 1 1 d . U . . .
H48A H -0.6749 1.6318 0.1539 0.180 Uiso 1 1 calc R U . . .
H48B H -0.6097 1.6559 0.1936 0.180 Uiso 1 1 calc R U . . .
H48C H -0.5985 1.6805 0.1409 0.180 Uiso 1 1 calc R U . . .
C49 C -0.0809(4) 1.5929(4) 0.1938(2) 0.0535(19) Uani 1 1 d . . . . .
H49A H -0.0588 1.6274 0.2162 0.064 Uiso 1 1 calc R U . . .
C50 C -0.1626(4) 1.5793(5) 0.1935(3) 0.059(2) Uani 1 1 d . . . . .
H50A H -0.1942 1.6034 0.2158 0.071 Uiso 1 1 calc R U . . .
C51 C -0.1988(4) 1.5294(4) 0.1601(2) 0.0480(17) Uani 1 1 d . . . . .
C52 C -0.1466(4) 1.4940(4) 0.1295(3) 0.0532(18) Uani 1 1 d . . . . .
H52A H -0.1675 1.4587 0.1072 0.064 Uiso 1 1 calc R U . . .
C53 C -0.0639(4) 1.5102(4) 0.1317(3) 0.0540(18) Uani 1 1 d . . . . .
H53A H -0.0308 1.4859 0.1103 0.065 Uiso 1 1 calc R U . . .
C54 C -0.3434(5) 1.7723(5) 0.2021(3) 0.065(2) Uani 1 1 d . . . . .
C55 C -0.4119(7) 1.7848(6) 0.2290(3) 0.091(3) Uani 1 1 d . U . . .
H55A H -0.4515 1.7465 0.2310 0.109 Uiso 1 1 calc R U . . .
C56 C -0.4202(10) 1.8562(10) 0.2529(5) 0.131(5) Uani 1 1 d . U . . .
H56A H -0.4658 1.8669 0.2702 0.157 Uiso 1 1 calc R U . . .
C57 C -0.3581(17) 1.9094(11) 0.2496(6) 0.177(10) Uani 1 1 d . . . . .
H57A H -0.3608 1.9543 0.2677 0.212 Uiso 1 1 calc R U . . .
C58 C -0.2960(15) 1.9012(9) 0.2230(7) 0.170(8) Uani 1 1 d . . . . .
H58A H -0.2582 1.9410 0.2202 0.204 Uiso 1 1 calc R U . . .
C59 C -0.2874(7) 1.8300(6) 0.1983(4) 0.106(4) Uani 1 1 d . . . . .
H59A H -0.2432 1.8227 0.1794 0.128 Uiso 1 1 calc R U . . .
C60 C -0.3287(7) 1.7018(6) 0.1231(3) 0.093(3) Uani 1 1 d . . . . .
H60A H -0.3262 1.7552 0.1136 0.139 Uiso 1 1 calc R U . . .
H60B H -0.2797 1.6757 0.1147 0.139 Uiso 1 1 calc R U . . .
H60C H -0.3749 1.6774 0.1073 0.139 Uiso 1 1 calc R U . . .
C61 C 0.2365(4) 1.5533(4) 0.3617(3) 0.0545(19) Uani 1 1 d . . . . .
H61A H 0.2234 1.5131 0.3819 0.065 Uiso 1 1 calc R U . . .
C62 C 0.1740(4) 1.5917(4) 0.3425(2) 0.0453(16) Uani 1 1 d . . . . .
C63 C 0.1796(4) 1.6603(4) 0.3097(2) 0.0456(16) Uani 1 1 d . . . . .
C64 C 0.2113(4) 1.7280(5) 0.3222(2) 0.0522(18) Uani 1 1 d . . . . .
C65 C 0.1521(6) 1.6384(7) 0.2593(3) 0.0918(13) Uani 1 1 d . U . . .
C66 C 0.0917(5) 1.5664(6) 0.3570(3) 0.069(2) Uani 1 1 d . . . . .
C67 C -0.0445(8) 1.6041(9) 0.3720(5) 0.145(5) Uani 1 1 d D U . . .
H67A H -0.0416 1.5600 0.3935 0.174 Uiso 1 1 calc R U . . .
H67B H -0.0663 1.6480 0.3888 0.174 Uiso 1 1 calc R U . . .
C68 C -0.0931(11) 1.5873(12) 0.3338(6) 0.207(8) Uani 1 1 d D U . . .
H68A H -0.1468 1.5750 0.3437 0.311 Uiso 1 1 calc R U . . .
H68B H -0.0959 1.6312 0.3129 0.311 Uiso 1 1 calc R U . . .
H68C H -0.0713 1.5435 0.3175 0.311 Uiso 1 1 calc R U . . .
C69 C 0.4413(4) 1.6013(5) 0.3134(3) 0.062(2) Uani 1 1 d . . . . .
H69A H 0.4620 1.6210 0.2858 0.075 Uiso 1 1 calc R U . . .
C70 C 0.3588(4) 1.5932(5) 0.3151(2) 0.061(2) Uani 1 1 d . . . . .
H70A H 0.3255 1.6066 0.2888 0.073 Uiso 1 1 calc R U . . .
C71 C 0.3241(4) 1.5650(4) 0.3557(3) 0.0517(18) Uani 1 1 d . . . . .
C72 C 0.3793(4) 1.5418(5) 0.3914(3) 0.064(2) Uani 1 1 d . . . . .
H72A H 0.3601 1.5188 0.4186 0.077 Uiso 1 1 calc R U . . .
C73 C 0.4613(5) 1.5519(5) 0.3878(3) 0.068(2) Uani 1 1 d . . . . .
H73A H 0.4960 1.5369 0.4133 0.081 Uiso 1 1 calc R U . . .
C74 C 0.2180(5) 1.7935(5) 0.2876(3) 0.058(2) Uani 1 1 d . . . . .
C75 C 0.2931(7) 1.8157(7) 0.2725(4) 0.100(3) Uani 1 1 d . U . . .
H75A H 0.3397 1.7881 0.2822 0.120 Uiso 1 1 calc R U . . .
C76 C 0.2989(8) 1.8806(8) 0.2421(4) 0.111(4) Uani 1 1 d . U . . .
H76A H 0.3492 1.8954 0.2311 0.133 Uiso 1 1 calc R U . . .
C77 C 0.2314(10) 1.9207(7) 0.2293(4) 0.106(4) Uani 1 1 d . . . . .
H77A H 0.2355 1.9638 0.2097 0.127 Uiso 1 1 calc R U . . .
C78 C 0.1590(9) 1.9000(6) 0.2439(4) 0.110(4) Uani 1 1 d . . . . .
H78A H 0.1128 1.9284 0.2345 0.131 Uiso 1 1 calc R U . . .
C79 C 0.1523(6) 1.8362(5) 0.2733(3) 0.079(3) Uani 1 1 d . . . . .
H79A H 0.1012 1.8223 0.2834 0.095 Uiso 1 1 calc R U . . .
C80 C 0.2424(6) 1.7487(6) 0.3723(3) 0.086(3) Uani 1 1 d . . . . .
H80A H 0.2626 1.8010 0.3728 0.129 Uiso 1 1 calc R U . . .
H80B H 0.1987 1.7443 0.3936 0.129 Uiso 1 1 calc R U . . .
H80C H 0.2856 1.7138 0.3821 0.129 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
O13 Cd1 N3 134.2(2) . . ?
O13 Cd1 O6 91.49(19) . . ?
N3 Cd1 O6 132.29(18) . . ?
O13 Cd1 O5 145.44(19) . . ?
N3 Cd1 O5 80.34(17) . . ?
O6 Cd1 O5 54.93(16) . . ?
O13 Cd1 N1 90.9(2) . . ?
N3 Cd1 N1 94.9(2) . . ?
O6 Cd1 N1 97.74(19) . . ?
O5 Cd1 N1 86.49(18) . . ?
O13 Cd1 O01 94.5(2) . . ?
N3 Cd1 O01 81.0(2) . . ?
O6 Cd1 O01 82.7(2) . . ?
O5 Cd1 O01 89.4(2) . . ?
N1 Cd1 O01 174.6(2) . . ?
O13 Cd1 O14 52.1(2) . . ?
N3 Cd1 O14 82.22(19) . . ?
O6 Cd1 O14 142.37(18) . . ?
O5 Cd1 O14 162.39(18) . . ?
N1 Cd1 O14 92.6(2) . . ?
O01 Cd1 O14 90.3(2) . . ?
O13 Cd1 C25 119.0(2) . . ?
N3 Cd1 C25 106.1(2) . . ?
O6 Cd1 C25 27.71(18) . . ?
O5 Cd1 C25 27.24(17) . . ?
N1 Cd1 C25 93.04(19) . . ?
O01 Cd1 C25 84.9(2) . . ?
O14 Cd1 C25 169.5(2) . . ?
O13 Cd1 C65 26.1(2) . . ?
N3 Cd1 C65 108.1(2) . . ?
O6 Cd1 C65 116.8(2) . . ?
O5 Cd1 C65 171.5(2) . . ?
N1 Cd1 C65 93.2(3) . . ?
O01 Cd1 C65 91.3(3) . . ?
O14 Cd1 C65 26.1(2) . . ?
C25 Cd1 C65 144.5(3) . . ?
O2 Cd2 O9 108.93(19) . 2 ?
O2 Cd2 N2 110.1(2) . 1_565 ?
O9 Cd2 N2 128.7(2) 2 1_565 ?
O2 Cd2 N4 127.3(2) . 2_655 ?
O9 Cd2 N4 83.37(19) 2 2_655 ?
N2 Cd2 N4 98.0(2) 1_565 2_655 ?
O2 Cd2 O10 100.93(18) . 2 ?
O9 Cd2 O10 55.15(17) 2 2 ?
N2 Cd2 O10 85.68(19) 1_565 2 ?
N4 Cd2 O10 125.45(18) 2_655 2 ?
O2 Cd2 O1 54.93(17) . . ?
O9 Cd2 O1 143.18(18) 2 . ?
N2 Cd2 O1 87.32(19) 1_565 . ?
N4 Cd2 O1 84.19(18) 2_655 . ?
O10 Cd2 O1 150.22(17) 2 . ?
O2 Cd2 C45 108.41(18) . 2 ?
O9 Cd2 C45 27.44(19) 2 2 ?
N2 Cd2 C45 107.3(2) 1_565 2 ?
N4 Cd2 C45 104.1(2) 2_655 2 ?
O10 Cd2 C45 27.78(18) 2 2 ?
O1 Cd2 C45 161.71(19) . 2 ?
O2 Cd2 C5 27.79(18) . . ?
O9 Cd2 C5 128.9(2) 2 . ?
N2 Cd2 C5 100.3(2) 1_565 . ?
N4 Cd2 C5 105.8(2) 2_655 . ?
O10 Cd2 C5 127.2(2) 2 . ?
O1 Cd2 C5 27.18(17) . . ?
C45 Cd2 C5 135.6(2) 2 . ?
C01 N01 C02 120.3(9) . . ?
C01 N01 C03 122.0(10) . . ?
C02 N01 C03 117.7(9) . . ?
C01 O01 Cd1 127.4(7) . . ?
O01 C01 N01 123.4(10) . . ?
C9 N1 C13 116.0(6) . . ?
C9 N1 Cd1 124.8(4) . . ?
C13 N1 Cd1 119.1(5) . . ?
C29 N2 C33 116.4(7) . . ?
C29 N2 Cd2 125.5(5) . 1_545 ?
C33 N2 Cd2 118.0(5) . 1_545 ?
C53 N3 C49 116.1(6) . . ?
C53 N3 Cd1 121.4(4) . . ?
C49 N3 Cd1 122.2(4) . . ?
C69 N4 C73 115.5(6) . . ?
C69 N4 Cd2 122.3(5) . 2_645 ?
C73 N4 Cd2 122.1(5) . 2_645 ?
C5 O1 Cd2 87.9(4) . . ?
C5 O2 Cd2 95.8(4) . . ?
C6 O4 C7 117.5(8) . . ?
C25 O5 Cd1 91.1(4) . . ?
C25 O6 Cd1 90.8(4) . . ?
C26 O8 C27 118.4(7) . . ?
C45 O9 Cd2 93.9(4) . 2_545 ?
C45 O10 Cd2 87.6(4) . 2_545 ?
C46 O12 C47 120.1(7) . . ?
C65 O13 Cd1 96.5(6) . . ?
C65 O14 Cd1 89.0(5) . . ?
C66 O16 C67 117.5(9) . . ?
C2 C1 C11 128.8(7) . . ?
C1 C2 C3 125.2(6) . . ?
C1 C2 C6 115.5(7) . . ?
C3 C2 C6 119.2(7) . . ?
C4 C3 C2 124.6(6) . . ?
C4 C3 C5 119.8(6) . . ?
C2 C3 C5 115.5(6) . . ?
C3 C4 C14 120.7(6) . . ?
C3 C4 C20 123.4(7) . . ?
C14 C4 C20 115.9(7) . . ?
O1 C5 O2 121.3(6) . . ?
O1 C5 C3 121.7(6) . . ?
O2 C5 C3 117.0(6) . . ?
O1 C5 Cd2 64.9(4) . . ?
O2 C5 Cd2 56.4(3) . . ?
C3 C5 Cd2 173.2(5) . . ?
O3 C6 O4 121.8(8) . . ?
O3 C6 C2 128.0(8) . . ?
O4 C6 C2 110.1(7) . . ?
C8 C7 O4 107.2(11) . . ?
N1 C9 C10 123.7(6) . . ?
C11 C10 C9 120.0(6) . . ?
C10 C11 C12 115.6(7) . . ?
C10 C11 C1 123.5(6) . . ?
C12 C11 C1 120.9(6) . . ?
C13 C12 C11 120.4(7) . . ?
N1 C13 C12 124.2(7) . . ?
C15 C14 C19 116.8(9) . . ?
C15 C14 C4 122.7(8) . . ?
C19 C14 C4 120.4(8) . . ?
C14 C15 C16 123.2(10) . . ?
C17 C16 C15 119.3(11) . . ?
C16 C17 C18 121.4(12) . . ?
C17 C18 C19 120.2(11) . . ?
C14 C19 C18 119.1(9) . . ?
C22 C21 C31 126.0(7) . . ?
C21 C22 C26 120.4(7) . . ?
C21 C22 C23 123.5(7) . . ?
C26 C22 C23 116.1(6) . . ?
C24 C23 C22 122.6(6) . . ?
C24 C23 C25 123.2(6) . . ?
C22 C23 C25 114.3(6) . . ?
C23 C24 C34 124.0(6) . . ?
C23 C24 C40 121.2(7) . . ?
C34 C24 C40 114.7(7) . . ?
O5 C25 O6 123.1(6) . . ?
O5 C25 C23 119.5(6) . . ?
O6 C25 C23 117.4(6) . . ?
O5 C25 Cd1 61.6(3) . . ?
O6 C25 Cd1 61.5(4) . . ?
C23 C25 Cd1 177.8(5) . . ?
O7 C26 O8 123.3(8) . . ?
O7 C26 C22 123.5(7) . . ?
O8 C26 C22 113.1(7) . . ?
C28 C27 O8 103.9(11) . . ?
N2 C29 C30 124.2(7) . . ?
C29 C30 C31 119.7(7) . . ?
C30 C31 C32 116.8(7) . . ?
C30 C31 C21 122.1(7) . . ?
C32 C31 C21 121.0(7) . . ?
C33 C32 C31 118.7(8) . . ?
N2 C33 C32 124.1(8) . . ?
C35 C34 C39 117.5(7) . . ?
C35 C34 C24 121.0(7) . . ?
C39 C34 C24 121.5(7) . . ?
C36 C35 C34 122.1(8) . . ?
C37 C36 C35 119.3(9) . . ?
C36 C37 C38 120.7(8) . . ?
C37 C38 C39 119.9(8) . . ?
C38 C39 C34 120.5(8) . . ?
C42 C41 C51 127.8(7) . . ?
C41 C42 C46 117.2(7) . . ?
C41 C42 C43 126.0(6) . . ?
C46 C42 C43 116.7(6) . . ?
C44 C43 C42 122.3(6) . . ?
C44 C43 C45 124.9(7) . . ?
C42 C43 C45 112.7(6) . . ?
C43 C44 C54 123.1(6) . . ?
C43 C44 C60 120.4(7) . . ?
C54 C44 C60 116.4(7) . . ?
O9 C45 O10 123.0(6) . . ?
O9 C45 C43 118.1(6) . . ?
O10 C45 C43 118.8(6) . . ?
O9 C45 Cd2 58.6(3) . 2_545 ?
O10 C45 Cd2 64.6(3) . 2_545 ?
C43 C45 Cd2 175.4(5) . 2_545 ?
O11 C46 O12 122.2(8) . . ?
O11 C46 C42 126.2(8) . . ?
O12 C46 C42 111.6(7) . . ?
O12 C47 C48 108.2(8) . . ?
N3 C49 C50 124.4(6) . . ?
C49 C50 C51 120.0(6) . . ?
C52 C51 C50 116.0(6) . . ?
C52 C51 C41 119.5(6) . . ?
C50 C51 C41 124.6(6) . . ?
C51 C52 C53 121.2(7) . . ?
N3 C53 C52 122.2(6) . . ?
C59 C54 C55 119.4(10) . . ?
C59 C54 C44 122.2(9) . . ?
C55 C54 C44 118.3(8) . . ?
C54 C55 C56 119.4(12) . . ?
C57 C56 C55 117.3(15) . . ?
C58 C57 C56 125(2) . . ?
C57 C58 C59 118(2) . . ?
C54 C59 C58 120.6(15) . . ?
C62 C61 C71 129.1(7) . . ?
C61 C62 C66 115.9(7) . . ?
C61 C62 C63 125.4(6) . . ?
C66 C62 C63 118.6(6) . . ?
C64 C63 C62 124.4(6) . . ?
C64 C63 C65 124.5(7) . . ?
C62 C63 C65 110.8(7) . . ?
C63 C64 C74 122.1(6) . . ?
C63 C64 C80 124.5(7) . . ?
C74 C64 C80 113.4(7) . . ?
O14 C65 O13 122.1(9) . . ?
O14 C65 C63 118.9(8) . . ?
O13 C65 C63 118.9(8) . . ?
O14 C65 Cd1 64.9(5) . . ?
O13 C65 Cd1 57.4(5) . . ?
C63 C65 Cd1 171.6(8) . . ?
O15 C66 O16 123.7(8) . . ?
O15 C66 C62 122.7(8) . . ?
O16 C66 C62 113.6(8) . . ?
C68 C67 O16 108.7(12) . . ?
N4 C69 C70 124.1(7) . . ?
C69 C70 C71 120.6(7) . . ?
C72 C71 C70 115.0(6) . . ?
C72 C71 C61 119.1(6) . . ?
C70 C71 C61 125.7(6) . . ?
C73 C72 C71 121.5(7) . . ?
N4 C73 C72 123.1(7) . . ?
C79 C74 C75 118.0(9) . . ?
C79 C74 C64 121.4(8) . . ?
C75 C74 C64 120.4(8) . . ?
C74 C75 C76 119.6(11) . . ?
C77 C76 C75 119.5(11) . . ?
C78 C77 C76 121.3(12) . . ?
C77 C78 C79 119.8(12) . . ?
C74 C79 C78 121.7(10) . . ?
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 O13 2.335(6) . ?
Cd1 N3 2.374(5) . ?
Cd1 O6 2.379(5) . ?
Cd1 O5 2.383(5) . ?
Cd1 N1 2.402(6) . ?
Cd1 O01 2.439(6) . ?
Cd1 O14 2.495(6) . ?
Cd1 C25 2.707(7) . ?
Cd1 C65 2.754(9) . ?
Cd2 O2 2.269(5) . ?
Cd2 O9 2.298(5) 2 ?
Cd2 N2 2.297(6) 1_565 ?
Cd2 N4 2.334(6) 2_655 ?
Cd2 O10 2.428(5) 2 ?
Cd2 O1 2.457(5) . ?
Cd2 C45 2.684(6) 2 ?
Cd2 C5 2.710(7) . ?
N01 C01 1.342(12) . ?
N01 C02 1.443(13) . ?
N01 C03 1.461(12) . ?
O01 C01 1.220(10) . ?
N1 C9 1.332(8) . ?
N1 C13 1.330(9) . ?
N2 C29 1.318(9) . ?
N2 C33 1.339(10) . ?
N2 Cd2 2.297(6) 1_545 ?
N3 C53 1.343(8) . ?
N3 C49 1.348(8) . ?
N4 C69 1.344(9) . ?
N4 C73 1.345(9) . ?
N4 Cd2 2.334(6) 2_645 ?
O1 C5 1.239(8) . ?
O2 C5 1.270(8) . ?
O3 C6 1.176(9) . ?
O4 C6 1.337(10) . ?
O4 C7 1.495(11) . ?
O5 C25 1.239(8) . ?
O6 C25 1.259(8) . ?
O7 C26 1.217(10) . ?
O8 C26 1.331(10) . ?
O8 C27 1.507(12) . ?
O9 C45 1.240(8) . ?
O9 Cd2 2.298(5) 2_545 ?
O10 C45 1.252(8) . ?
O10 Cd2 2.428(5) 2_545 ?
O11 C46 1.219(10) . ?
O12 C46 1.333(9) . ?
O12 C47 1.441(10) . ?
O13 C65 1.219(10) . ?
O14 C65 1.210(10) . ?
O15 C66 1.200(10) . ?
O16 C66 1.317(10) . ?
O16 C67 1.470(13) . ?
C1 C2 1.361(10) . ?
C1 C11 1.469(10) . ?
C2 C3 1.467(9) . ?
C2 C6 1.491(10) . ?
C3 C4 1.351(10) . ?
C3 C5 1.502(9) . ?
C4 C14 1.500(10) . ?
C4 C20 1.505(10) . ?
C7 C8 1.401(15) . ?
C9 C10 1.376(9) . ?
C10 C11 1.383(9) . ?
C11 C12 1.393(10) . ?
C12 C13 1.354(10) . ?
C14 C15 1.371(12) . ?
C14 C19 1.376(11) . ?
C15 C16 1.381(13) . ?
C16 C17 1.305(15) . ?
C17 C18 1.350(15) . ?
C18 C19 1.423(13) . ?
C21 C22 1.319(10) . ?
C21 C31 1.470(10) . ?
C22 C26 1.491(11) . ?
C22 C23 1.504(9) . ?
C23 C24 1.333(9) . ?
C23 C25 1.524(9) . ?
C24 C34 1.485(10) . ?
C24 C40 1.504(10) . ?
C27 C28 1.407(15) . ?
C29 C30 1.372(10) . ?
C30 C31 1.391(10) . ?
C31 C32 1.393(11) . ?
C32 C33 1.382(11) . ?
C34 C35 1.382(10) . ?
C34 C39 1.384(10) . ?
C35 C36 1.379(11) . ?
C36 C37 1.350(12) . ?
C37 C38 1.372(13) . ?
C38 C39 1.388(12) . ?
C41 C42 1.342(10) . ?
C41 C51 1.486(9) . ?
C42 C46 1.476(10) . ?
C42 C43 1.486(10) . ?
C43 C44 1.331(10) . ?
C43 C45 1.503(9) . ?
C44 C54 1.487(11) . ?
C44 C60 1.524(10) . ?
C45 Cd2 2.684(6) 2_545 ?
C47 C48 1.458(14) . ?
C49 C50 1.361(10) . ?
C50 C51 1.388(9) . ?
C51 C52 1.385(9) . ?
C52 C53 1.384(9) . ?
C54 C59 1.362(13) . ?
C54 C55 1.401(12) . ?
C55 C56 1.413(16) . ?
C56 C57 1.38(2) . ?
C57 C58 1.30(2) . ?
C58 C59 1.42(2) . ?
C61 C62 1.316(9) . ?
C61 C71 1.470(9) . ?
C62 C66 1.496(10) . ?
C62 C63 1.506(9) . ?
C63 C64 1.318(10) . ?
C63 C65 1.517(11) . ?
C64 C74 1.499(10) . ?
C64 C80 1.521(10) . ?
C67 C68 1.342(14) . ?
C69 C70 1.363(10) . ?
C70 C71 1.390(10) . ?
C71 C72 1.382(10) . ?
C72 C73 1.366(10) . ?
C74 C79 1.352(11) . ?
C74 C75 1.377(12) . ?
C75 C76 1.415(15) . ?
C76 C77 1.340(16) . ?
C77 C78 1.325(16) . ?
C78 C79 1.385(13) . ?
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 O01 C01 N01 174.6(7) . . . . ?
C02 N01 C01 O01 0.3(16) . . . . ?
C03 N01 C01 O01 179.1(9) . . . . ?
C11 C1 C2 C3 4.7(12) . . . . ?
C11 C1 C2 C6 -176.4(7) . . . . ?
C1 C2 C3 C4 63.5(10) . . . . ?
C6 C2 C3 C4 -115.4(8) . . . . ?
C1 C2 C3 C5 -115.6(8) . . . . ?
C6 C2 C3 C5 65.5(8) . . . . ?
C2 C3 C4 C14 -178.1(6) . . . . ?
C5 C3 C4 C14 1.0(10) . . . . ?
C2 C3 C4 C20 2.1(11) . . . . ?
C5 C3 C4 C20 -178.9(7) . . . . ?
Cd2 O1 C5 O2 3.3(6) . . . . ?
Cd2 O1 C5 C3 -178.1(6) . . . . ?
Cd2 O2 C5 O1 -3.6(7) . . . . ?
Cd2 O2 C5 C3 177.8(5) . . . . ?
C4 C3 C5 O1 55.5(9) . . . . ?
C2 C3 C5 O1 -125.3(7) . . . . ?
C4 C3 C5 O2 -125.9(7) . . . . ?
C2 C3 C5 O2 53.3(8) . . . . ?
C7 O4 C6 O3 5.2(14) . . . . ?
C7 O4 C6 C2 -171.3(8) . . . . ?
C1 C2 C6 O3 9.2(12) . . . . ?
C3 C2 C6 O3 -171.9(8) . . . . ?
C1 C2 C6 O4 -174.5(7) . . . . ?
C3 C2 C6 O4 4.4(10) . . . . ?
C6 O4 C7 C8 -89.3(14) . . . . ?
C13 N1 C9 C10 -0.2(11) . . . . ?
Cd1 N1 C9 C10 175.6(5) . . . . ?
N1 C9 C10 C11 -0.1(11) . . . . ?
C9 C10 C11 C12 1.2(11) . . . . ?
C9 C10 C11 C1 179.2(7) . . . . ?
C2 C1 C11 C10 36.8(12) . . . . ?
C2 C1 C11 C12 -145.3(8) . . . . ?
C10 C11 C12 C13 -2.0(12) . . . . ?
C1 C11 C12 C13 179.9(8) . . . . ?
C9 N1 C13 C12 -0.7(12) . . . . ?
Cd1 N1 C13 C12 -176.8(7) . . . . ?
C11 C12 C13 N1 1.8(14) . . . . ?
C3 C4 C14 C15 -108.5(9) . . . . ?
C20 C4 C14 C15 71.3(11) . . . . ?
C3 C4 C14 C19 67.0(11) . . . . ?
C20 C4 C14 C19 -113.2(9) . . . . ?
C19 C14 C15 C16 2.0(15) . . . . ?
C4 C14 C15 C16 177.6(9) . . . . ?
C14 C15 C16 C17 -0.9(17) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C15 C14 C19 C18 -1.9(14) . . . . ?
C4 C14 C19 C18 -177.6(9) . . . . ?
C17 C18 C19 C14 0.9(18) . . . . ?
C31 C21 C22 C26 175.6(8) . . . . ?
C31 C21 C22 C23 -5.2(13) . . . . ?
C21 C22 C23 C24 -71.4(10) . . . . ?
C26 C22 C23 C24 107.9(8) . . . . ?
C21 C22 C23 C25 108.4(8) . . . . ?
C26 C22 C23 C25 -72.3(8) . . . . ?
C22 C23 C24 C34 171.8(7) . . . . ?
C25 C23 C24 C34 -7.9(11) . . . . ?
C22 C23 C24 C40 -5.7(11) . . . . ?
C25 C23 C24 C40 174.5(7) . . . . ?
Cd1 O5 C25 O6 -3.0(7) . . . . ?
Cd1 O5 C25 C23 177.8(5) . . . . ?
Cd1 O6 C25 O5 3.0(7) . . . . ?
Cd1 O6 C25 C23 -177.8(5) . . . . ?
C24 C23 C25 O5 -32.3(10) . . . . ?
C22 C23 C25 O5 148.0(6) . . . . ?
C24 C23 C25 O6 148.5(7) . . . . ?
C22 C23 C25 O6 -31.3(8) . . . . ?
C27 O8 C26 O7 1.6(16) . . . . ?
C27 O8 C26 C22 -173.8(8) . . . . ?
C21 C22 C26 O7 -178.3(10) . . . . ?
C23 C22 C26 O7 2.4(14) . . . . ?
C21 C22 C26 O8 -2.9(12) . . . . ?
C23 C22 C26 O8 177.8(7) . . . . ?
C26 O8 C27 C28 -80.2(12) . . . . ?
C33 N2 C29 C30 -1.6(12) . . . . ?
Cd2 N2 C29 C30 174.9(6) 1_545 . . . ?
N2 C29 C30 C31 -1.5(13) . . . . ?
C29 C30 C31 C32 2.5(12) . . . . ?
C29 C30 C31 C21 -174.8(8) . . . . ?
C22 C21 C31 C30 -54.5(12) . . . . ?
C22 C21 C31 C32 128.2(9) . . . . ?
C30 C31 C32 C33 -0.6(13) . . . . ?
C21 C31 C32 C33 176.7(8) . . . . ?
C29 N2 C33 C32 3.7(13) . . . . ?
Cd2 N2 C33 C32 -173.0(8) 1_545 . . . ?
C31 C32 C33 N2 -2.6(15) . . . . ?
C23 C24 C34 C35 119.6(8) . . . . ?
C40 C24 C34 C35 -62.7(10) . . . . ?
C23 C24 C34 C39 -62.7(11) . . . . ?
C40 C24 C34 C39 115.0(8) . . . . ?
C39 C34 C35 C36 1.2(12) . . . . ?
C24 C34 C35 C36 179.0(8) . . . . ?
C34 C35 C36 C37 -3.0(13) . . . . ?
C35 C36 C37 C38 2.8(14) . . . . ?
C36 C37 C38 C39 -1.1(15) . . . . ?
C37 C38 C39 C34 -0.7(14) . . . . ?
C35 C34 C39 C38 0.6(12) . . . . ?
C24 C34 C39 C38 -177.2(8) . . . . ?
C51 C41 C42 C46 174.4(7) . . . . ?
C51 C41 C42 C43 -3.5(12) . . . . ?
C41 C42 C43 C44 87.6(9) . . . . ?
C46 C42 C43 C44 -90.3(9) . . . . ?
C41 C42 C43 C45 -96.3(8) . . . . ?
C46 C42 C43 C45 85.8(7) . . . . ?
C42 C43 C44 C54 169.1(6) . . . . ?
C45 C43 C44 C54 -6.5(11) . . . . ?
C42 C43 C44 C60 -7.8(11) . . . . ?
C45 C43 C44 C60 176.6(7) . . . . ?
Cd2 O9 C45 O10 6.4(7) 2_545 . . . ?
Cd2 O9 C45 C43 -176.2(5) 2_545 . . . ?
Cd2 O10 C45 O9 -6.0(7) 2_545 . . . ?
Cd2 O10 C45 C43 176.6(6) 2_545 . . . ?
C44 C43 C45 O9 137.7(7) . . . . ?
C42 C43 C45 O9 -38.3(8) . . . . ?
C44 C43 C45 O10 -44.9(10) . . . . ?
C42 C43 C45 O10 139.2(6) . . . . ?
C47 O12 C46 O11 -3.6(13) . . . . ?
C47 O12 C46 C42 179.2(7) . . . . ?
C41 C42 C46 O11 19.5(13) . . . . ?
C43 C42 C46 O11 -162.4(9) . . . . ?
C41 C42 C46 O12 -163.4(7) . . . . ?
C43 C42 C46 O12 14.7(10) . . . . ?
C46 O12 C47 C48 -178.3(9) . . . . ?
C53 N3 C49 C50 -0.2(11) . . . . ?
Cd1 N3 C49 C50 -174.6(6) . . . . ?
N3 C49 C50 C51 -1.2(12) . . . . ?
C49 C50 C51 C52 2.3(11) . . . . ?
C49 C50 C51 C41 -178.6(7) . . . . ?
C42 C41 C51 C52 -158.2(8) . . . . ?
C42 C41 C51 C50 22.8(12) . . . . ?
C50 C51 C52 C53 -2.2(11) . . . . ?
C41 C51 C52 C53 178.7(7) . . . . ?
C49 N3 C53 C52 0.3(10) . . . . ?
Cd1 N3 C53 C52 174.8(5) . . . . ?
C51 C52 C53 N3 0.9(12) . . . . ?
C43 C44 C54 C59 129.0(9) . . . . ?
C60 C44 C54 C59 -54.0(11) . . . . ?
C43 C44 C54 C55 -54.2(11) . . . . ?
C60 C44 C54 C55 122.7(9) . . . . ?
C59 C54 C55 C56 -2.1(14) . . . . ?
C44 C54 C55 C56 -179.0(9) . . . . ?
C54 C55 C56 C57 -2.0(19) . . . . ?
C55 C56 C57 C58 6(3) . . . . ?
C56 C57 C58 C59 -5(3) . . . . ?
C55 C54 C59 C58 2.8(15) . . . . ?
C44 C54 C59 C58 179.6(10) . . . . ?
C57 C58 C59 C54 1(2) . . . . ?
C71 C61 C62 C66 -178.4(8) . . . . ?
C71 C61 C62 C63 -1.8(13) . . . . ?
C61 C62 C63 C64 -65.2(10) . . . . ?
C66 C62 C63 C64 111.4(8) . . . . ?
C61 C62 C63 C65 108.8(8) . . . . ?
C66 C62 C63 C65 -74.6(9) . . . . ?
C62 C63 C64 C74 177.7(7) . . . . ?
C65 C63 C64 C74 4.5(12) . . . . ?
C62 C63 C64 C80 -3.8(12) . . . . ?
C65 C63 C64 C80 -177.0(8) . . . . ?
Cd1 O14 C65 O13 5.3(12) . . . . ?
Cd1 O14 C65 C63 -171.7(9) . . . . ?
Cd1 O13 C65 O14 -5.7(13) . . . . ?
Cd1 O13 C65 C63 171.3(9) . . . . ?
C64 C63 C65 O14 -108.2(11) . . . . ?
C62 C63 C65 O14 77.8(12) . . . . ?
C64 C63 C65 O13 74.8(14) . . . . ?
C62 C63 C65 O13 -99.2(11) . . . . ?
C67 O16 C66 O15 4.7(16) . . . . ?
C67 O16 C66 C62 -177.4(9) . . . . ?
C61 C62 C66 O15 -31.6(13) . . . . ?
C63 C62 C66 O15 151.5(9) . . . . ?
C61 C62 C66 O16 150.4(8) . . . . ?
C63 C62 C66 O16 -26.5(11) . . . . ?
C66 O16 C67 C68 -95.7(17) . . . . ?
C73 N4 C69 C70 2.0(12) . . . . ?
Cd2 N4 C69 C70 179.2(6) 2_645 . . . ?
N4 C69 C70 C71 0.9(13) . . . . ?
C69 C70 C71 C72 -4.2(12) . . . . ?
C69 C70 C71 C61 -179.7(8) . . . . ?
C62 C61 C71 C72 154.1(8) . . . . ?
C62 C61 C71 C70 -30.5(13) . . . . ?
C70 C71 C72 C73 4.8(12) . . . . ?
C61 C71 C72 C73 -179.5(8) . . . . ?
C69 N4 C73 C72 -1.5(12) . . . . ?
Cd2 N4 C73 C72 -178.6(7) 2_645 . . . ?
C71 C72 C73 N4 -2.0(14) . . . . ?
C63 C64 C74 C79 76.0(10) . . . . ?
C80 C64 C74 C79 -102.7(9) . . . . ?
C63 C64 C74 C75 -109.3(9) . . . . ?
C80 C64 C74 C75 72.0(10) . . . . ?
C79 C74 C75 C76 -1.2(14) . . . . ?
C64 C74 C75 C76 -176.1(9) . . . . ?
C74 C75 C76 C77 1.4(17) . . . . ?
C75 C76 C77 C78 -1.0(18) . . . . ?
C76 C77 C78 C79 0.4(18) . . . . ?
C75 C74 C79 C78 0.6(14) . . . . ?
C64 C74 C79 C78 175.4(8) . . . . ?
C77 C78 C79 C74 -0.2(16) . . . . ?
