#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:49:52 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/48/7704833.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_7704833
loop_
_publ_author_name
'Szufla, Monika'
'Roztocki, Kornel'
'Krawczuk, Anna'
'Matoga, Dariusz'
_publ_section_title
;
 One-step introduction of terminal sulfonic groups into a
 proton-conducting metal-organic framework by concerted
 deprotonation-metalation-hydrolysis reaction.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9953
_journal_page_last               9956
_journal_paper_doi               10.1039/d0dt02017f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C34 H23.5 Cd N6 O10 S'
_chemical_formula_weight         820.55
_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-2013
_audit_update_record
;
2020-05-21 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.4070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.3542(4)
_cell_length_b                   8.97070(10)
_cell_length_c                   30.3706(2)
_cell_measurement_reflns_used    136113
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      32.9910
_cell_measurement_theta_min      2.5070
_cell_volume                     10112.68(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_molecular_graphics
;
  ORTEP-3 for Windows (Farrugia, 2012); MERCURY (Version
  4.0; Macrae et al., 2020)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            293179
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         2.195
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       prism
_exptl_crystal_F_000             3308
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_refine_diff_density_max         3.515
_refine_diff_density_min         -1.623
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         24379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1163P)²+35.6298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2577
_refine_ls_wR_factor_ref         0.2644
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18901
_reflns_number_total             24379
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt02017f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7704833.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C34 H23.50 Cd N6 O10 S'
_cod_database_code               7704833
_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   0.864
_shelx_estimated_absorpt_t_max   0.912
_shelxl_version_number           2013-4
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 -0.02641(2) -0.87258(3) -0.05155(2) 0.03038(11) Uani 1 1 d . . . . .
Cd2 Cd 0.47359(2) 0.62740(5) 0.44843(2) 0.04914(13) Uani 1 1 d . . . . .
N1 N 0.02208(9) -0.7162(4) -0.02057(11) 0.0290(7) Uani 1 1 d . . . . .
C1 C 0.04865(17) -0.7062(8) -0.0382(2) 0.0659(19) Uani 1 1 d . . . . .
H1 H 0.0456 -0.7528 -0.0674 0.079 Uiso 1 1 calc R U . . .
C2 C 0.08040(19) -0.6316(9) -0.0164(3) 0.081(3) Uani 1 1 d . . . . .
H2 H 0.0990 -0.6290 -0.0298 0.097 Uiso 1 1 calc R U . . .
C3 C 0.08458(13) -0.5603(6) 0.0257(2) 0.0468(12) Uani 1 1 d . . . . .
C4 C 0.05709(11) -0.5677(5) 0.04404(15) 0.0345(9) Uani 1 1 d . . . . .
H4 H 0.0591 -0.5201 0.0727 0.041 Uiso 1 1 calc R U . . .
C5 C 0.02639(11) -0.6463(4) 0.01965(14) 0.0282(8) Uani 1 1 d . . . . .
H5 H 0.0073 -0.6507 0.0322 0.034 Uiso 1 1 calc R U . . .
C6 C 0.11959(15) -0.4830(8) 0.0490(3) 0.071(2) Uani 1 1 d . . . . .
N2 N 0.12186(11) -0.4004(5) 0.08738(17) 0.0491(11) Uani 1 1 d . . . . .
H2N H 0.1032 -0.3914 0.0970 0.059 Uiso 1 1 calc R U . . .
N3 N 0.15370(12) -0.3319(6) 0.1106(2) 0.0689(16) Uani 1 1 d . . . . .
C7 C 0.15318(15) -0.2590(8) 0.1473(2) 0.0664(17) Uani 1 1 d . . . . .
H7 H 0.1318 -0.2560 0.1554 0.080 Uiso 1 1 calc R U . . .
C8 C 0.18543(18) -0.1820(9) 0.1759(3) 0.078(2) Uani 1 1 d . . . . .
C11 C 0.2463(2) -0.0309(11) 0.2310(3) 0.092(3) Uani 1 1 d . . . . .
C14 C 0.2793(2) 0.0496(13) 0.2586(4) 0.111(4) Uani 1 1 d . . . . .
H14 H 0.2984 0.0580 0.2462 0.133 Uiso 1 1 calc R U . . .
N4 N 0.28318(19) 0.1060(10) 0.2967(3) 0.107(3) Uani 1 1 d . . . . .
N5 N 0.31566(16) 0.1752(8) 0.3196(2) 0.084(2) Uani 1 1 d . . . . .
H5N H 0.3344 0.1605 0.3105 0.100 Uiso 1 1 calc R U . A 1
C16 C 0.3586(2) 0.3182(12) 0.3813(3) 0.096(3) Uani 1 1 d . . . . .
C17 C 0.3840(2) 0.3120(10) 0.3607(3) 0.090(3) Uani 1 1 d . . . . .
H17 H 0.3799 0.2596 0.3323 0.108 Uiso 1 1 calc R U . . .
C18 C 0.4180(2) 0.3883(9) 0.3835(3) 0.089(3) Uani 1 1 d . . . . .
H18 H 0.4366 0.3805 0.3701 0.107 Uiso 1 1 calc R U . . .
C21 C 0.45688(17) 0.6465(7) 0.53139(17) 0.0558(16) Uani 1 1 d . . . . .
N6 N 0.42401(16) 0.4666(7) 0.42134(17) 0.0745(17) Uani 1 1 d . . . . .
C22 C 0.43949(15) 0.6519(7) 0.56799(17) 0.0542(14) Uani 1 1 d . . . . .
O3 O 0.44372(11) 0.7249(5) 0.49558(12) 0.0625(11) Uani 1 1 d . . . . .
O4 O 0.48336(13) 0.5629(5) 0.53557(13) 0.0609(11) Uani 1 1 d . . . . .
C23 C 0.45496(16) 0.5819(8) 0.61056(18) 0.0599(16) Uani 1 1 d . . . . .
H23 H 0.4772 0.5306 0.6166 0.072 Uiso 1 1 calc R U . . .
C24 C 0.43841(17) 0.5855(9) 0.64469(18) 0.0663(17) Uani 1 1 d . . . . .
H24 H 0.4492 0.5375 0.6739 0.080 Uiso 1 1 calc R U . . .
C25 C 0.40653(16) 0.6591(9) 0.63526(18) 0.069(2) Uani 1 1 d . . . . .
O5 O 0.38676(11) 0.6587(7) 0.66575(13) 0.0819(17) Uani 1 1 d . . . . .
C26 C 0.38995(19) 0.7368(10) 0.5928(2) 0.075(2) Uani 1 1 d . . . . .
H26 H 0.3682 0.7911 0.5871 0.089 Uiso 1 1 calc R U . . .
C27 C 0.40751(18) 0.7283(9) 0.5603(2) 0.0668(17) Uani 1 1 d . . . . .
H27 H 0.3971 0.7774 0.5312 0.080 Uiso 1 1 calc R U . . .
C28 C 0.40527(16) 0.6809(10) 0.71288(18) 0.0692(19) Uani 1 1 d . . . . .
C29 C 0.4298(2) 0.7941(10) 0.7284(2) 0.077(2) Uani 1 1 d . . . . .
H29 H 0.4359 0.8554 0.7066 0.093 Uiso 1 1 calc R U . . .
C30 C 0.44600(18) 0.8192(9) 0.77642(19) 0.0672(17) Uani 1 1 d . . . . .
H30 H 0.4640 0.8937 0.7875 0.081 Uiso 1 1 calc R U . . .
C31 C 0.43519(16) 0.7326(7) 0.80757(17) 0.0555(14) Uani 1 1 d . . . . .
C32 C 0.41043(14) 0.6177(7) 0.79158(18) 0.0529(14) Uani 1 1 d . . . . .
H32 H 0.4037 0.5585 0.8133 0.063 Uiso 1 1 calc R U . . .
C33 C 0.39562(15) 0.5893(8) 0.74448(19) 0.0574(14) Uani 1 1 d . . . . .
S1 S 0.36627(5) 0.4346(3) 0.72374(7) 0.0838(6) Uani 1 1 d . . . . .
O6 O 0.36336(15) 0.3663(8) 0.7676(2) 0.103(2) Uani 1 1 d . . . . .
H6 H 0.3447 0.3137 0.7610 0.124 Uiso 1 1 calc R U . . .
C34 C 0.45053(16) 0.7650(7) 0.85915(17) 0.0535(14) Uani 1 1 d . . . . .
O9 O 0.47448(14) 0.8626(5) 0.87258(13) 0.0666(12) Uani 1 1 d . . . . .
O10 O 0.43780(10) 0.7010(5) 0.88660(11) 0.0533(10) Uani 1 1 d . . . . .
N1A N 0.52186(12) 0.7843(6) 0.47921(14) 0.0533(12) Uani 1 1 d . . . . .
C3A C 0.58434(17) 0.9393(8) 0.5255(2) 0.0698(19) Uani 1 1 d . . . . .
C4A C 0.55683(16) 0.9333(7) 0.5440(2) 0.0587(15) Uani 1 1 d . . . . .
H4A H 0.5587 0.9820 0.5725 0.070 Uiso 1 1 calc R U . . .
C5A C 0.52634(15) 0.8540(7) 0.51959(19) 0.0551(14) Uani 1 1 d . . . . .
H5A H 0.5074 0.8486 0.5323 0.066 Uiso 1 1 calc R U . . .
C6A C 0.6197(2) 1.0162(10) 0.5490(3) 0.088(3) Uani 1 1 d . . . . .
N2A N 0.62175(14) 1.0995(7) 0.5875(2) 0.0738(17) Uani 1 1 d . . . . .
H2AN H 0.6031 1.1087 0.5970 0.089 Uiso 1 1 calc R U . . .
N3A N 0.65378(14) 1.1681(8) 0.6108(2) 0.084(2) Uani 1 1 d . . . . .
C7A C 0.65345(19) 1.2393(10) 0.6473(3) 0.086(2) Uani 1 1 d . . . . .
H7A H 0.6322 1.2402 0.6556 0.103 Uiso 1 1 calc R U . . .
C8A C 0.6853(2) 1.3186(10) 0.6760(3) 0.089(3) Uani 1 1 d . . . . .
C11A C 0.7462(2) 1.4696(12) 0.7307(3) 0.097(3) Uani 1 1 d . . . . .
C14A C 0.7796(2) 1.5493(12) 0.7587(3) 0.109(3) Uani 1 1 d . . . . .
H14A H 0.7988 1.5569 0.7465 0.130 Uiso 1 1 calc R U . . .
N4A N 0.78333(19) 1.6051(9) 0.7965(3) 0.101(3) Uani 1 1 d . . . . .
N5A N 0.81580(15) 1.6748(7) 0.8196(2) 0.0744(17) Uani 1 1 d . . . . .
H5AN H 0.8345 1.6607 0.8103 0.089 Uiso 1 1 calc R U . B 1
C16A C 0.8588(2) 1.8190(10) 0.8808(2) 0.075(2) Uani 1 1 d . . . . .
C17A C 0.88453(19) 1.8111(8) 0.8605(2) 0.0707(18) Uani 1 1 d . . . . .
H17A H 0.8807 1.7566 0.8325 0.085 Uiso 1 1 calc R U . . .
C18A C 0.91804(19) 1.8887(7) 0.8830(2) 0.0639(17) Uani 1 1 d . . . . .
H18A H 0.9367 1.8822 0.8696 0.077 Uiso 1 1 calc R U . . .
C19A C 0.89641(19) 1.9694(10) 0.9399(2) 0.082(2) Uani 1 1 d . . . . .
H19A H 0.9007 2.0148 0.9695 0.099 Uiso 1 1 calc R U . C 1
C21A C -0.04342(12) -0.8544(4) 0.03100(13) 0.0312(9) Uani 1 1 d . . . . .
N6A N 0.92367(13) 1.9674(5) 0.92084(14) 0.0501(11) Uani 1 1 d . . . . .
C22A C -0.06035(11) -0.8485(5) 0.06822(13) 0.0311(8) Uani 1 1 d . . . . .
O3A O -0.05634(9) -0.7754(4) -0.00447(10) 0.0402(7) Uani 1 1 d . . . . .
O4A O -0.01664(10) -0.9372(4) 0.03566(10) 0.0398(7) Uani 1 1 d . . . . .
C23A C -0.04491(13) -0.9198(6) 0.11062(14) 0.0382(10) Uani 1 1 d . . . . .
H23A H -0.0229 -0.9727 0.1166 0.046 Uiso 1 1 calc R U . . .
C24A C -0.06155(13) -0.9142(6) 0.14472(15) 0.0443(11) Uani 1 1 d . . . . .
H24A H -0.0508 -0.9614 0.1741 0.053 Uiso 1 1 calc R U . . .
C25A C -0.09334(12) -0.8404(6) 0.13533(14) 0.0426(11) Uani 1 1 d . . . . .
O5A O -0.11315(9) -0.8417(6) 0.16571(11) 0.0585(12) Uani 1 1 d . . . . .
C26A C -0.10974(14) -0.7635(7) 0.09299(16) 0.0508(13) Uani 1 1 d . . . . .
H26A H -0.1315 -0.7094 0.0873 0.061 Uiso 1 1 calc R U . . .
C27A C -0.09236(12) -0.7710(6) 0.06025(15) 0.0421(11) Uani 1 1 d . . . . .
H27A H -0.1027 -0.7213 0.0312 0.050 Uiso 1 1 calc R U . . .
C28A C -0.09499(12) -0.8199(7) 0.21266(14) 0.0425(11) Uani 1 1 d . . . . .
C29A C -0.07016(15) -0.7072(7) 0.22850(15) 0.0533(14) Uani 1 1 d . . . . .
H29A H -0.0637 -0.6469 0.2068 0.064 Uiso 1 1 calc R U . . .
C30A C -0.05445(13) -0.6812(6) 0.27601(14) 0.0435(11) Uani 1 1 d . . . . .
H30A H -0.0368 -0.6054 0.2869 0.052 Uiso 1 1 calc R U . . .
C31A C -0.06481(11) -0.7670(5) 0.30770(13) 0.0296(8) Uani 1 1 d . . . . .
C32A C -0.08963(11) -0.8823(5) 0.29142(14) 0.0298(8) Uani 1 1 d . . . . .
H32A H -0.0964 -0.9418 0.3130 0.036 Uiso 1 1 calc R U . . .
C33A C -0.10426(11) -0.9103(5) 0.24449(14) 0.0342(9) Uani 1 1 d . . . . .
S1A S -0.13369(4) -1.0653(2) 0.22367(6) 0.0640(4) Uani 1 1 d . . . . .
O6A O -0.13655(13) -1.1346(6) 0.26732(19) 0.0836(17) Uani 1 1 d . . . . .
H6A H -0.1568 -1.1753 0.2613 0.100 Uiso 1 1 calc R U . . .
O7A O -0.16798(11) -1.0059(7) 0.19398(17) 0.0838(16) Uani 1 1 d . . . . .
O8A O -0.11576(18) -1.1600(7) 0.1995(2) 0.104(2) Uani 1 1 d . . . . .
C34A C -0.04943(11) -0.7326(4) 0.35888(14) 0.0290(8) Uiso 1 1 d . . . . .
O9A O -0.02545(10) -0.6390(4) 0.37255(10) 0.0439(8) Uani 1 1 d . . . . .
O10A O -0.06227(8) -0.7983(3) 0.38654(9) 0.0307(6) Uani 1 1 d . . . . .
C9 C 0.2135(4) -0.1402(15) 0.1558(5) 0.068(2) Uiso 0.556(5) 1 d . . P D 1
H9 H 0.2107 -0.1594 0.1240 0.081 Uiso 0.556(5) 1 calc R U P D 1
C10 C 0.2452(4) -0.0697(18) 0.1863(6) 0.079(3) Uiso 0.556(5) 1 d . . P D 1
H10 H 0.2651 -0.0497 0.1761 0.095 Uiso 0.556(5) 1 calc R U P D 1
C12 C 0.2126(4) -0.0114(19) 0.2400(6) 0.085(3) Uiso 0.556(5) 1 d . . P D 1
H12 H 0.2116 0.0452 0.2660 0.102 Uiso 0.556(5) 1 calc R U P D 1
C15 C 0.3182(4) 0.2676(17) 0.3568(5) 0.072(3) Uiso 0.556(5) 1 d . . P D 1
O2 O 0.2935(4) 0.2891(19) 0.3755(6) 0.113(5) Uani 0.556(5) 1 d . . P D 1
C19 C 0.3912(4) 0.5021(17) 0.4364(5) 0.057(2) Uiso 0.444(5) 1 d . . P D 1
H19 H 0.3918 0.5819 0.4572 0.068 Uiso 0.444(5) 1 calc R U P D 1
C20 C 0.3614(4) 0.4152(16) 0.4190(5) 0.069(3) Uiso 0.556(5) 1 d . . P D 1
H20 H 0.3426 0.4198 0.4321 0.083 Uiso 0.556(5) 1 calc R U P D 1
C2A C 0.5761(3) 0.8914(12) 0.4784(4) 0.0514(19) Uiso 0.556(5) 1 d . . P D 1
H2A2 H 0.5921 0.9104 0.4616 0.062 Uiso 0.556(5) 1 calc R U P D 1
O1A O 0.6430(3) 1.0198(14) 0.5266(3) 0.065(3) Uani 0.556(5) 1 d . . P D 1
C9A C 0.7137(4) 1.3569(16) 0.6554(6) 0.074(3) Uiso 0.556(5) 1 d . . P D 1
H9A H 0.7110 1.3346 0.6239 0.088 Uiso 0.556(5) 1 calc R U P D 1
C10A C 0.7449(4) 1.4289(18) 0.6857(5) 0.078(3) Uiso 0.556(5) 1 d . . P D 1
H10A H 0.7648 1.4492 0.6754 0.094 Uiso 0.556(5) 1 calc R U P D 1
C12A C 0.7128(4) 1.4878(19) 0.7399(6) 0.087(3) Uiso 0.556(5) 1 d . . P D 1
H12A H 0.7122 1.5427 0.7665 0.105 Uiso 0.556(5) 1 calc R U P D 1
C15A C 0.8188(4) 1.7665(16) 0.8573(5) 0.067(2) Uiso 0.556(5) 1 d . . P D 1
O2A O 0.7937(4) 1.7874(18) 0.8751(5) 0.105(5) Uani 0.556(5) 1 d . . P D 1
O7 O 0.3325(2) 0.4686(10) 0.6903(3) 0.0639(16) Uiso 0.556(5) 1 d . . P D 1
O1 O 0.14256(18) -0.4795(8) 0.0271(2) 0.0459(15) Uiso 0.556(5) 1 d . . P D 1
O8 O 0.3860(4) 0.3594(14) 0.6953(5) 0.091(2) Uiso 0.556(5) 1 d . . P D 1
C13 C 0.1815(4) -0.0786(17) 0.2094(5) 0.076(3) Uiso 0.556(5) 1 d . . P D 1
H13 H 0.1583 -0.0554 0.2109 0.091 Uiso 0.556(5) 1 calc R U P D 1
C13A C 0.6809(5) 1.4239(18) 0.7095(6) 0.082(3) Uiso 0.556(5) 1 d . . P D 1
H13A H 0.6579 1.4490 0.7110 0.098 Uiso 0.556(5) 1 calc R U P D 1
C1A C 0.5442(3) 0.8170(12) 0.4579(4) 0.0464(17) Uiso 0.556(5) 1 d . . P D 1
H1A H 0.5383 0.7881 0.4262 0.056 Uiso 0.556(5) 1 calc R U P D 1
C20A C 0.8645(13) 1.910(3) 0.9181(13) 0.076(7) Uani 0.556(5) 1 d . . P D 1
C9C C 0.2184(4) -0.205(2) 0.1710(6) 0.068(2) Uiso 0.444(5) 1 d . . P D 2
H9C H 0.2198 -0.2699 0.1469 0.081 Uiso 0.444(5) 1 calc R U P D 2
C10C C 0.2493(6) -0.139(2) 0.1988(7) 0.079(3) Uiso 0.444(5) 1 d . . P D 2
H10C H 0.2721 -0.1656 0.1965 0.095 Uiso 0.444(5) 1 calc R U P D 2
C12C C 0.2264(6) -0.097(2) 0.2489(8) 0.085(3) Uiso 0.444(5) 1 d . . P D 2
H12C H 0.2344 -0.1213 0.2811 0.102 Uiso 0.444(5) 1 calc R U P D 2
C15C C 0.3281(5) 0.199(2) 0.3664(6) 0.072(3) Uiso 0.444(5) 1 d . . P D 2
O2C O 0.3046(6) 0.199(2) 0.3904(7) 0.113(5) Uani 0.444(5) 1 d . . P D 2
C19C C 0.4005(3) 0.4442(14) 0.4433(4) 0.057(2) Uiso 0.556(5) 1 d . . P D 2
H19C H 0.4046 0.4911 0.4726 0.068 Uiso 0.556(5) 1 calc R U P D 2
C20C C 0.3703(5) 0.356(2) 0.4256(6) 0.069(3) Uiso 0.444(5) 1 d . . P D 2
H20C H 0.3578 0.3226 0.4456 0.083 Uiso 0.444(5) 1 calc R U P D 2
C2D C 0.5855(4) 0.8367(16) 0.4895(5) 0.0514(19) Uiso 0.444(5) 1 d . . P D 2
H2D H 0.6068 0.8197 0.4821 0.062 Uiso 0.444(5) 1 calc R U P D 2
O1D O 0.6481(5) 0.966(2) 0.5492(7) 0.098(5) Uani 0.444(5) 1 d . . P D 2
C9D C 0.7186(5) 1.295(2) 0.6713(6) 0.074(3) Uiso 0.444(5) 1 d . . P D 2
H9D H 0.7201 1.2290 0.6474 0.088 Uiso 0.444(5) 1 calc R U P D 2
C10D C 0.7494(5) 1.361(2) 0.6993(7) 0.078(3) Uiso 0.444(5) 1 d . . P D 2
H10D H 0.7723 1.3341 0.6976 0.094 Uiso 0.444(5) 1 calc R U P D 2
C12D C 0.7264(6) 1.403(2) 0.7480(8) 0.087(3) Uiso 0.444(5) 1 d . . P D 2
H12D H 0.7344 1.3785 0.7802 0.105 Uiso 0.444(5) 1 calc R U P D 2
C15D C 0.8280(5) 1.702(2) 0.8652(6) 0.067(2) Uiso 0.444(5) 1 d . . P D 2
O2D O 0.8053(5) 1.698(2) 0.8901(7) 0.105(5) Uani 0.444(5) 1 d . . P D 2
O7C O 0.3314(3) 0.5279(13) 0.6993(4) 0.0639(16) Uiso 0.444(5) 1 d . . P D 2
O1C O 0.1487(3) -0.5359(13) 0.0490(4) 0.072(3) Uiso 0.444(5) 1 d . . P D 2
O8C O 0.3821(4) 0.3149(18) 0.7056(6) 0.091(2) Uiso 0.444(5) 1 d . . P D 2
C13C C 0.1884(5) -0.136(2) 0.2170(7) 0.076(3) Uiso 0.444(5) 1 d . . P D 2
H13C H 0.1681 -0.1270 0.2271 0.091 Uiso 0.444(5) 1 calc R U P D 2
C13D C 0.6894(6) 1.361(2) 0.7167(8) 0.082(3) Uiso 0.444(5) 1 d . . P D 2
H13D H 0.6694 1.3655 0.7276 0.098 Uiso 0.444(5) 1 calc R U P D 2
C1D C 0.5535(3) 0.7649(15) 0.4664(4) 0.0464(17) Uiso 0.444(5) 1 d . . P D 2
H1D H 0.5524 0.7005 0.4411 0.056 Uiso 0.444(5) 1 calc R U P D 2
C20D C 0.8659(17) 1.861(5) 0.9262(18) 0.076(7) Uani 0.444(5) 1 d . . P D 2
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'
S S 0.1246 0.1234 '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
N1 Cd1 O3A 92.34(12) . . ?
N1 Cd1 O9A 95.39(12) . 4_545 ?
O3A Cd1 O9A 141.24(13) . 4_545 ?
N1 Cd1 O4A 85.14(12) . 3_535 ?
O3A Cd1 O4A 129.23(11) . 3_535 ?
O9A Cd1 O4A 89.30(12) 4_545 3_535 ?
N1 Cd1 N6A 176.87(13) . 1_424 ?
O3A Cd1 N6A 85.04(15) . 1_424 ?
O9A Cd1 N6A 87.73(14) 4_545 1_424 ?
O4A Cd1 N6A 95.17(15) 3_535 1_424 ?
N1 Cd1 O10A 96.84(11) . 4_545 ?
O3A Cd1 O10A 87.53(10) . 4_545 ?
O9A Cd1 O10A 53.87(11) 4_545 4_545 ?
O4A Cd1 O10A 143.17(9) 3_535 4_545 ?
N6A Cd1 O10A 84.79(12) 1_424 4_545 ?
N1 Cd1 O4A 84.14(10) . . ?
O3A Cd1 O4A 52.28(11) . . ?
O9A Cd1 O4A 166.38(12) 4_545 . ?
O4A Cd1 O4A 77.09(11) 3_535 . ?
N6A Cd1 O4A 92.88(12) 1_424 . ?
O10A Cd1 O4A 139.74(10) 4_545 . ?
N1 Cd1 C34A 98.73(11) . 4_545 ?
O3A Cd1 C34A 114.71(12) . 4_545 ?
O9A Cd1 C34A 26.54(12) 4_545 4_545 ?
O4A Cd1 C34A 115.78(11) 3_535 4_545 ?
N6A Cd1 C34A 83.95(13) 1_424 4_545 ?
O10A Cd1 C34A 27.45(10) 4_545 4_545 ?
O4A Cd1 C34A 166.93(12) . 4_545 ?
N1A Cd2 O3 92.19(15) . . ?
N1A Cd2 O9 95.57(15) . 4_575 ?
O3 Cd2 O9 141.45(18) . 4_575 ?
N1A Cd2 O4 85.34(17) . 3_666 ?
O3 Cd2 O4 129.14(15) . 3_666 ?
O9 Cd2 O4 89.17(17) 4_575 3_666 ?
N1A Cd2 N6 176.68(16) . . ?
O3 Cd2 N6 85.10(19) . . ?
O9 Cd2 N6 87.75(17) 4_575 . ?
O4 Cd2 N6 94.9(2) 3_666 . ?
N1A Cd2 O10 96.47(15) . 4_575 ?
O3 Cd2 O10 87.49(14) . 4_575 ?
O9 Cd2 O10 54.15(16) 4_575 4_575 ?
O4 Cd2 O10 143.31(12) 3_666 4_575 ?
N6 Cd2 O10 85.34(17) . 4_575 ?
N1A Cd2 O4 84.26(14) . . ?
O3 Cd2 O4 52.26(16) . . ?
O9 Cd2 O4 166.15(18) 4_575 . ?
O4 Cd2 O4 77.01(16) 3_666 . ?
N6 Cd2 O4 92.55(16) . . ?
O10 Cd2 O4 139.68(14) 4_575 . ?
N1A Cd2 C34 98.29(15) . 4_575 ?
O3 Cd2 C34 114.37(18) . 4_575 ?
O9 Cd2 C34 27.11(17) 4_575 4_575 ?
O4 Cd2 C34 116.26(17) 3_666 4_575 ?
N6 Cd2 C34 84.60(16) . 4_575 ?
O10 Cd2 C34 27.12(16) 4_575 4_575 ?
O4 Cd2 C34 166.59(19) . 4_575 ?
C1 N1 C5 117.5(4) . . ?
C1 N1 Cd1 122.2(3) . . ?
C5 N1 Cd1 119.8(2) . . ?
N1 C1 C2 123.2(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.6(5) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 C6 123.9(5) . . ?
C2 C3 C6 117.2(5) . . ?
C3 C4 C5 118.2(4) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 123.6(4) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
O1C C6 N2 114.3(8) . . ?
O1 C6 N2 124.8(5) . . ?
O1C C6 C3 121.9(7) . . ?
O1 C6 C3 117.6(6) . . ?
N2 C6 C3 116.5(4) . . ?
C6 N2 N3 118.5(5) . . ?
C6 N2 H2N 120.8 . . ?
N3 N2 H2N 120.8 . . ?
C7 N3 N2 113.4(5) . . ?
N3 C7 C8 119.6(6) . . ?
N3 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C13C C8 C9C 111.8(12) . . ?
C13C C8 C7 121.0(11) . . ?
C9C C8 C7 122.2(10) . . ?
C13 C8 C7 117.2(9) . . ?
C13 C8 C9 113.8(9) . . ?
C7 C8 C9 119.8(8) . . ?
C12C C11 C10C 100.8(14) . . ?
C10 C11 C12 118.8(11) . . ?
C12C C11 C14 123.2(13) . . ?
C10 C11 C14 114.3(10) . . ?
C10C C11 C14 117.9(11) . . ?
C12 C11 C14 121.4(10) . . ?
N4 C14 C11 123.2(9) . . ?
N4 C14 H14 118.4 . . ?
C11 C14 H14 118.4 . . ?
C14 N4 N5 117.7(8) . . ?
C15C N5 N4 123.1(10) . . ?
C15 N5 N4 118.9(8) . . ?
C15 N5 H5N 120.5 . . ?
N4 N5 H5N 120.5 . . ?
C20C C16 C17 115.1(10) . . ?
C17 C16 C20 122.2(8) . . ?
C20C C16 C15C 116.7(12) . . ?
C17 C16 C15C 117.1(9) . . ?
C17 C16 C15 123.7(8) . . ?
C20 C16 C15 110.7(10) . . ?
C16 C17 C18 118.0(7) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 H17 121.0 . . ?
N6 C18 C17 122.7(8) . . ?
N6 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
O3 C21 O4 120.8(5) . . ?
O3 C21 C22 118.1(6) . . ?
O4 C21 C22 121.1(6) . . ?
C18 N6 C19C 114.3(7) . . ?
C18 N6 C19 116.9(8) . . ?
C18 N6 Cd2 121.8(5) . . ?
C19C N6 Cd2 123.8(6) . . ?
C19 N6 Cd2 116.8(6) . . ?
C27 C22 C23 118.4(5) . . ?
C27 C22 C21 120.6(5) . . ?
C23 C22 C21 121.0(6) . . ?
C21 O3 Cd2 100.2(4) . . ?
C21 O4 Cd2 167.5(4) . 3_666 ?
C21 O4 Cd2 85.8(3) . . ?
Cd2 O4 Cd2 102.99(16) 3_666 . ?
C22 C23 C24 121.0(6) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 118.7(6) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 O5 122.5(6) . . ?
C24 C25 C26 122.9(5) . . ?
O5 C25 C26 114.5(6) . . ?
C28 O5 C25 117.9(4) . . ?
C27 C26 C25 115.7(7) . . ?
C27 C26 H26 122.2 . . ?
C25 C26 H26 122.2 . . ?
C26 C27 C22 123.3(6) . . ?
C26 C27 H27 118.3 . . ?
C22 C27 H27 118.3 . . ?
C29 C28 O5 121.9(6) . . ?
C29 C28 C33 121.1(5) . . ?
O5 C28 C33 116.8(6) . . ?
C28 C29 C30 120.0(6) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 118.8(7) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C32 C31 C30 120.8(5) . . ?
C32 C31 C34 119.9(5) . . ?
C30 C31 C34 119.4(6) . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C28 118.9(6) . . ?
C32 C33 S1 120.8(5) . . ?
C28 C33 S1 120.2(5) . . ?
O7 S1 O8 103.1(7) . . ?
O7 S1 O6 113.2(4) . . ?
O8C S1 O6 101.8(7) . . ?
O8 S1 O6 122.2(6) . . ?
O8C S1 O7C 129.8(8) . . ?
O6 S1 O7C 108.8(5) . . ?
O7 S1 C33 115.5(4) . . ?
O8C S1 C33 113.9(7) . . ?
O8 S1 C33 98.9(5) . . ?
O6 S1 C33 103.6(3) . . ?
O7C S1 C33 96.5(5) . . ?
S1 O6 H6 109.5 . . ?
O10 C34 O9 122.1(5) . . ?
O10 C34 C31 119.7(6) . . ?
O9 C34 C31 118.1(5) . . ?
O10 C34 Cd2 64.8(3) . 4_576 ?
O9 C34 Cd2 57.6(3) . 4_576 ?
C31 C34 Cd2 170.0(4) . 4_576 ?
C34 O9 Cd2 95.3(3) . 4_576 ?
C34 O10 Cd2 88.1(4) . 4_576 ?
C1A N1A C5A 116.8(6) . . ?
C5A N1A C1D 116.5(6) . . ?
C1A N1A Cd2 123.1(5) . . ?
C5A N1A Cd2 120.0(3) . . ?
C1D N1A Cd2 119.3(6) . . ?
C4A C3A C2A 116.7(6) . . ?
C4A C3A C2D 120.7(7) . . ?
C4A C3A C6A 123.7(6) . . ?
C2A C3A C6A 118.8(7) . . ?
C2D C3A C6A 113.4(7) . . ?
C3A C4A C5A 117.6(5) . . ?
C3A C4A H4A 121.2 . . ?
C5A C4A H4A 121.2 . . ?
N1A C5A C4A 124.1(5) . . ?
N1A C5A H5A 118.0 . . ?
C4A C5A H5A 118.0 . . ?
O1D C6A N2A 114.1(11) . . ?
O1A C6A N2A 125.2(7) . . ?
O1D C6A C3A 122.7(11) . . ?
O1A C6A C3A 117.5(7) . . ?
N2A C6A C3A 116.1(6) . . ?
C6A N2A N3A 118.1(6) . . ?
C6A N2A H2AN 120.9 . . ?
N3A N2A H2AN 120.9 . . ?
C7A N3A N2A 113.5(6) . . ?
N3A C7A C8A 120.5(7) . . ?
N3A C7A H7A 119.7 . . ?
C8A C7A H7A 119.7 . . ?
C13D C8A C9D 109.6(14) . . ?
C13D C8A C7A 122.8(12) . . ?
C9D C8A C7A 121.3(11) . . ?
C13A C8A C7A 117.6(10) . . ?
C13A C8A C9A 115.2(10) . . ?
C7A C8A C9A 118.6(9) . . ?
C12D C11A C10D 99.5(14) . . ?
C10A C11A C12A 118.8(11) . . ?
C12D C11A C14A 123.6(14) . . ?
C10A C11A C14A 114.9(10) . . ?
C10D C11A C14A 117.5(11) . . ?
C12A C11A C14A 121.5(10) . . ?
N4A C14A C11A 123.0(9) . . ?
N4A C14A H14A 118.5 . . ?
C11A C14A H14A 118.5 . . ?
C14A N4A N5A 117.8(7) . . ?
C15D N5A N4A 124.4(9) . . ?
C15A N5A N4A 120.0(8) . . ?
C15A N5A H5AN 120.0 . . ?
N4A N5A H5AN 120.0 . . ?
C17A C16A C20A 118.3(18) . . ?
C17A C16A C20D 123(3) . . ?
C17A C16A C15D 117.0(8) . . ?
C20D C16A C15D 111.8(18) . . ?
C17A C16A C15A 124.6(7) . . ?
C20A C16A C15A 115(2) . . ?
C16A C17A C18A 117.7(6) . . ?
C16A C17A H17A 121.2 . . ?
C18A C17A H17A 121.2 . . ?
N6A C18A C17A 122.5(7) . . ?
N6A C18A H18A 118.7 . . ?
C17A C18A H18A 118.7 . . ?
C20A C19A N6A 121.8(19) . . ?
N6A C19A C20D 123(2) . . ?
C20A C19A H19A 119.1 . . ?
N6A C19A H19A 119.1 . . ?
O3A C21A O4A 121.2(4) . . ?
O3A C21A C22A 118.5(4) . . ?
O4A C21A C22A 120.3(4) . . ?
C18A N6A C19A 116.7(5) . . ?
C18A N6A Cd1 121.5(4) . 1_686 ?
C19A N6A Cd1 121.1(4) . 1_686 ?
C23A C22A C27A 119.1(4) . . ?
C23A C22A C21A 121.3(4) . . ?
C27A C22A C21A 119.6(4) . . ?
C21A O3A Cd1 100.1(3) . . ?
C21A O4A Cd1 167.4(3) . 3_535 ?
C21A O4A Cd1 85.4(2) . . ?
Cd1 O4A Cd1 102.91(11) 3_535 . ?
C22A C23A C24A 120.2(5) . . ?
C22A C23A H23A 119.9 . . ?
C24A C23A H23A 119.9 . . ?
C25A C24A C23A 119.2(4) . . ?
C25A C24A H24A 120.4 . . ?
C23A C24A H24A 120.4 . . ?
C24A C25A O5A 122.4(4) . . ?
C24A C25A C26A 122.6(4) . . ?
O5A C25A C26A 114.9(5) . . ?
C28A O5A C25A 118.2(3) . . ?
C27A C26A C25A 116.4(5) . . ?
C27A C26A H26A 121.8 . . ?
C25A C26A H26A 121.8 . . ?
C26A C27A C22A 122.4(4) . . ?
C26A C27A H27A 118.8 . . ?
C22A C27A H27A 118.8 . . ?
C29A C28A O5A 121.9(4) . . ?
C29A C28A C33A 120.1(4) . . ?
O5A C28A C33A 117.8(4) . . ?
C28A C29A C30A 120.4(4) . . ?
C28A C29A H29A 119.8 . . ?
C30A C29A H29A 119.8 . . ?
C29A C30A C31A 119.6(4) . . ?
C29A C30A H30A 120.2 . . ?
C31A C30A H30A 120.2 . . ?
C30A C31A C32A 119.7(4) . . ?
C30A C31A C34A 119.4(4) . . ?
C32A C31A C34A 120.9(3) . . ?
C33A C32A C31A 120.5(4) . . ?
C33A C32A H32A 119.8 . . ?
C31A C32A H32A 119.8 . . ?
C32A C33A C28A 119.7(4) . . ?
C32A C33A S1A 120.7(3) . . ?
C28A C33A S1A 119.6(3) . . ?
O8A S1A O7A 114.2(4) . . ?
O8A S1A O6A 113.3(4) . . ?
O7A S1A O6A 111.9(3) . . ?
O8A S1A C33A 105.5(3) . . ?
O7A S1A C33A 107.1(3) . . ?
O6A S1A C33A 103.9(3) . . ?
S1A O6A H6A 109.5 . . ?
O9A C34A O10A 121.8(4) . . ?
O9A C34A C31A 119.4(4) . . ?
O10A C34A C31A 118.8(4) . . ?
O9A C34A Cd1 57.6(2) . 4_546 ?
O10A C34A Cd1 64.7(2) . 4_546 ?
C31A C34A Cd1 171.0(3) . 4_546 ?
C34A O9A Cd1 95.9(3) . 4_546 ?
C34A O10A Cd1 87.9(2) . 4_546 ?
C10 C9 C8 117.1(12) . . ?
C10 C9 H9 121.4 . . ?
C8 C9 H9 121.4 . . ?
C11 C10 C9 118.7(13) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
C13 C12 C11 118.2(14) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
O2 C15 N5 126.2(13) . . ?
O2 C15 C16 122.3(13) . . ?
N5 C15 C16 110.2(10) . . ?
C20 C19 N6 117.8(12) . . ?
C20 C19 H19 121.1 . . ?
N6 C19 H19 121.1 . . ?
C19 C20 C16 119.4(13) . . ?
C19 C20 H20 120.3 . . ?
C16 C20 H20 120.3 . . ?
C1A C2A C3A 118.0(9) . . ?
C1A C2A H2A2 121.0 . . ?
C3A C2A H2A2 121.0 . . ?
C10A C9A C8A 116.2(13) . . ?
C10A C9A H9A 121.9 . . ?
C8A C9A H9A 121.9 . . ?
C11A C10A C9A 119.4(13) . . ?
C11A C10A H10A 120.3 . . ?
C9A C10A H10A 120.3 . . ?
C13A C12A C11A 119.7(14) . . ?
C13A C12A H12A 120.1 . . ?
C11A C12A H12A 120.1 . . ?
O2A C15A N5A 124.5(12) . . ?
O2A C15A C16A 124.0(12) . . ?
N5A C15A C16A 110.7(10) . . ?
C12 C13 C8 118.4(13) . . ?
C12 C13 H13 120.8 . . ?
C8 C13 H13 120.8 . . ?
C12A C13A C8A 116.3(14) . . ?
C12A C13A H13A 121.9 . . ?
C8A C13A H13A 121.9 . . ?
N1A C1A C2A 123.9(9) . . ?
N1A C1A H1A 118.1 . . ?
C2A C1A H1A 118.1 . . ?
C19A C20A C16A 122(3) . . ?
C10C C9C C8 123.5(16) . . ?
C10C C9C H9C 118.3 . . ?
C8 C9C H9C 118.3 . . ?
C9C C10C C11 117.5(17) . . ?
C9C C10C C12C 91.0(14) . . ?
C11 C10C C12C 36.5(8) . . ?
C9C C10C H10C 121.3 . . ?
C11 C10C H10C 121.3 . . ?
C12C C10C H10C 139.3 . . ?
C11 C12C C13C 117.4(18) . . ?
C11 C12C C10C 42.7(9) . . ?
C13C C12C C10C 93.8(14) . . ?
C11 C12C H12C 121.3 . . ?
C13C C12C H12C 121.3 . . ?
C10C C12C H12C 130.1 . . ?
O2C C15C N5 119.6(16) . . ?
O2C C15C C16 115.9(15) . . ?
N5 C15C C16 112.5(13) . . ?
N6 C19C C20C 123.2(12) . . ?
N6 C19C H19C 118.4 . . ?
C20C C19C H19C 118.4 . . ?
C16 C20C C19C 120.7(15) . . ?
C16 C20C H20C 119.6 . . ?
C19C C20C H20C 119.6 . . ?
C1D C2D C3A 115.6(11) . . ?
C1D C2D H2D 122.2 . . ?
C3A C2D H2D 122.2 . . ?
C10D C9D C8A 122.9(16) . . ?
C10D C9D H9D 118.5 . . ?
C8A C9D H9D 118.5 . . ?
C9D C10D C11A 117.7(17) . . ?
C9D C10D C12D 90.9(14) . . ?
C11A C10D C12D 37.1(9) . . ?
C9D C10D H10D 121.1 . . ?
C11A C10D H10D 121.1 . . ?
C12D C10D H10D 139.0 . . ?
C11A C12D C13D 118.3(19) . . ?
C11A C12D C10D 43.4(10) . . ?
C13D C12D C10D 93.9(15) . . ?
C11A C12D H12D 120.9 . . ?
C13D C12D H12D 120.9 . . ?
C10D C12D H12D 129.8 . . ?
N5A C15D O2D 120.1(15) . . ?
N5A C15D C16A 114.7(12) . . ?
O2D C15D C16A 116.3(14) . . ?
C8 C13C C12C 116.4(17) . . ?
C8 C13C H13C 121.8 . . ?
C12C C13C H13C 121.8 . . ?
C8A C13D C12D 118.6(18) . . ?
C8A C13D H13D 120.7 . . ?
C12D C13D H13D 120.7 . . ?
C2D C1D N1A 122.1(11) . . ?
C2D C1D H1D 118.9 . . ?
N1A C1D H1D 118.9 . . ?
C16A C20D C19A 110(3) . . ?
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 N1 2.303(3) . ?
Cd1 O3A 2.305(3) . ?
Cd1 O9A 2.320(3) 4_545 ?
Cd1 O4A 2.340(4) 3_535 ?
Cd1 N6A 2.351(4) 1_424 ?
Cd1 O10A 2.473(3) 4_545 ?
Cd1 O4A 2.612(3) . ?
Cd1 C34A 2.734(4) 4_545 ?
Cd2 N1A 2.299(4) . ?
Cd2 O3 2.305(4) . ?
Cd2 O9 2.317(4) 4_575 ?
Cd2 O4 2.340(5) 3_666 ?
Cd2 N6 2.344(4) . ?
Cd2 O10 2.474(4) 4_575 ?
Cd2 O4 2.610(4) . ?
Cd2 C34 2.734(5) 4_575 ?
N1 C1 1.328(6) . ?
N1 C5 1.333(5) . ?
C1 C2 1.378(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.373(6) . ?
C3 C6 1.494(7) . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 O1C 1.238(12) . ?
C6 O1 1.287(8) . ?
C6 N2 1.359(7) . ?
N2 N3 1.363(5) . ?
N2 H2N 0.8800 . ?
N3 C7 1.298(9) . ?
C7 C8 1.453(7) . ?
C7 H7 0.9500 . ?
C8 C13C 1.28(2) . ?
C8 C9C 1.370(18) . ?
C8 C13 1.421(17) . ?
C8 C9 1.478(15) . ?
C11 C12C 1.24(2) . ?
C11 C10 1.390(17) . ?
C11 C10C 1.41(2) . ?
C11 C12 1.451(17) . ?
C11 C14 1.479(10) . ?
C14 N4 1.224(11) . ?
C14 H14 0.9500 . ?
N4 N5 1.382(7) . ?
N5 C15C 1.360(19) . ?
N5 C15 1.379(15) . ?
N5 H5N 0.8800 . ?
C16 C20C 1.313(19) . ?
C16 C17 1.346(11) . ?
C16 C20 1.413(16) . ?
C16 C15C 1.561(19) . ?
C16 C15 1.582(15) . ?
C17 C18 1.458(9) . ?
C17 H17 0.9500 . ?
C18 N6 1.301(9) . ?
C18 H18 0.9500 . ?
C21 O3 1.253(7) . ?
C21 O4 1.256(8) . ?
C21 C22 1.487(7) . ?
N6 C19C 1.323(12) . ?
N6 C19 1.539(16) . ?
C22 C27 1.383(9) . ?
C22 C23 1.383(8) . ?
O4 Cd2 2.340(5) 3_666 ?
C23 C24 1.396(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.361(10) . ?
C24 H24 0.9500 . ?
C25 O5 1.394(6) . ?
C25 C26 1.420(9) . ?
O5 C28 1.388(7) . ?
C26 C27 1.383(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.373(10) . ?
C28 C33 1.408(8) . ?
C29 C30 1.402(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.395(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(9) . ?
C31 C34 1.508(7) . ?
C32 C33 1.377(8) . ?
C32 H32 0.9500 . ?
C33 S1 1.782(7) . ?
S1 O7 1.413(9) . ?
S1 O8C 1.437(16) . ?
S1 O8 1.498(13) . ?
S1 O6 1.506(6) . ?
S1 O7C 1.569(11) . ?
O6 H6 0.8400 . ?
C34 O10 1.247(7) . ?
C34 O9 1.251(8) . ?
C34 Cd2 2.734(5) 4_576 ?
O9 Cd2 2.317(4) 4_576 ?
O10 Cd2 2.474(4) 4_576 ?
N1A C1A 1.285(11) . ?
N1A C5A 1.335(6) . ?
N1A C1D 1.434(13) . ?
C3A C4A 1.375(8) . ?
C3A C2A 1.425(12) . ?
C3A C2D 1.442(15) . ?
C3A C6A 1.502(8) . ?
C4A C5A 1.380(6) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C6A O1D 1.204(19) . ?
C6A O1A 1.313(13) . ?
C6A N2A 1.366(9) . ?
N2A N3A 1.369(6) . ?
N2A H2AN 0.8800 . ?
N3A C7A 1.284(10) . ?
C7A C8A 1.453(8) . ?
C7A H7A 0.9500 . ?
C8A C13D 1.25(2) . ?
C8A C9D 1.381(19) . ?
C8A C13A 1.440(18) . ?
C8A C9A 1.490(17) . ?
C11A C12D 1.23(2) . ?
C11A C10A 1.400(17) . ?
C11A C10D 1.40(2) . ?
C11A C12A 1.442(18) . ?
C11A C14A 1.490(10) . ?
C14A N4A 1.216(11) . ?
C14A H14A 0.9500 . ?
N4A N5A 1.386(7) . ?
N5A C15D 1.330(18) . ?
N5A C15A 1.381(14) . ?
N5A H5AN 0.8800 . ?
C16A C17A 1.350(10) . ?
C16A C20A 1.35(4) . ?
C16A C20D 1.37(5) . ?
C16A C15D 1.551(18) . ?
C16A C15A 1.568(15) . ?
C17A C18A 1.446(8) . ?
C17A H17A 0.9500 . ?
C18A N6A 1.304(7) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.32(4) . ?
C19A N6A 1.378(8) . ?
C19A C20D 1.49(5) . ?
C19A H19A 0.9500 . ?
C21A O3A 1.248(5) . ?
C21A O4A 1.258(6) . ?
C21A C22A 1.492(5) . ?
N6A Cd1 2.351(4) 1_686 ?
C22A C23A 1.384(6) . ?
C22A C27A 1.388(7) . ?
O4A Cd1 2.340(4) 3_535 ?
C23A C24A 1.398(6) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.359(7) . ?
C24A H24A 0.9500 . ?
C25A O5A 1.392(5) . ?
C25A C26A 1.412(7) . ?
O5A C28A 1.380(5) . ?
C26A C27A 1.383(6) . ?
C26A H26A 0.9500 . ?
C27A H27A 0.9500 . ?
C28A C29A 1.377(7) . ?
C28A C33A 1.400(6) . ?
C29A C30A 1.388(6) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.395(5) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.396(6) . ?
C31A C34A 1.501(5) . ?
C32A C33A 1.371(6) . ?
C32A H32A 0.9500 . ?
C33A S1A 1.785(5) . ?
S1A O8A 1.449(6) . ?
S1A O7A 1.453(5) . ?
S1A O6A 1.502(6) . ?
O6A H6A 0.8400 . ?
C34A O9A 1.228(5) . ?
C34A O10A 1.261(5) . ?
C34A Cd1 2.734(4) 4_546 ?
O9A Cd1 2.320(3) 4_546 ?
O10A Cd1 2.472(3) 4_546 ?
C9 C10 1.43(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C12 C13 1.40(2) . ?
C12 H12 0.9500 . ?
C15 O2 1.29(2) . ?
C19 C20 1.362(19) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C2A C1A 1.375(14) . ?
C2A H2A2 0.9500 . ?
C9A C10A 1.42(2) . ?
C9A H9A 0.9500 . ?
C10A H10A 0.9500 . ?
C12A C13A 1.41(2) . ?
C12A H12A 0.9500 . ?
C15A O2A 1.29(2) . ?
C13 H13 0.9500 . ?
C13A H13A 0.9500 . ?
C1A H1A 0.9500 . ?
C9C C10C 1.36(2) . ?
C9C H9C 0.9500 . ?
C10C C12C 2.05(3) . ?
C10C H10C 0.9500 . ?
C12C C13C 1.53(3) . ?
C12C H12C 0.9500 . ?
C15C O2C 1.35(3) . ?
C19C C20C 1.38(2) . ?
C19C H19C 0.9500 . ?
C20C H20C 0.9500 . ?
C2D C1D 1.380(18) . ?
C2D H2D 0.9500 . ?
C9D C10D 1.37(3) . ?
C9D H9D 0.9500 . ?
C10D C12D 2.01(3) . ?
C10D H10D 0.9500 . ?
C12D C13D 1.50(3) . ?
C12D H12D 0.9500 . ?
C15D O2D 1.35(3) . ?
C13C H13C 0.9500 . ?
C13D H13D 0.9500 . ?
C1D H1D 0.9500 . ?
