#------------------------------------------------------------------------------
#$Date: 2018-09-10 21:31:03 +0300 (Mon, 10 Sep 2018) $
#$Revision: 210782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/28/7102812.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_7102812
loop_
_publ_author_name
'Zheng, Sheng-Run'
'Yang, Qing-Yuan'
'Liu, Yong-Ru'
'Zhang, Jian-Yong'
'Tong, Ye-Xiang'
'Zhao, Cun-Yuan'
'Su, Cheng-Yong'
_publ_section_title
;
 Assembly of CdI2-type coordination networks from triangular ligand and
 octahedral metal center: topological analysis and potential framework
 porosity
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              356
_journal_page_last               358
_journal_paper_doi               10.1039/b711457e
_journal_year                    2008
_chemical_formula_sum            'C145 H143 Cd2 F12 N43 O24 S4'
_chemical_formula_weight         3453.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.552(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.5838(3)
_cell_length_b                   33.2158(5)
_cell_length_c                   14.8187(3)
_cell_measurement_reflns_used    15983
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.0085
_cell_measurement_theta_min      2.7627
_cell_volume                     8992.5(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Oxford Germini S Ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            36947
_diffrn_reflns_theta_full        62.03
_diffrn_reflns_theta_max         62.03
_diffrn_reflns_theta_min         4.41
_exptl_absorpt_coefficient_mu    3.041
_exptl_absorpt_correction_T_max  0.5815
_exptl_absorpt_correction_T_min  0.4428
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             3548
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.191
_refine_diff_density_min         -1.030
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1235
_refine_ls_number_reflns         13296
_refine_ls_number_restraints     1006
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.1173
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0210P)²+130.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2419
_refine_ls_wR_factor_ref         0.2513
_reflns_number_gt                9582
_reflns_number_total             13296
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711457e.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7102812
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.74261(2) 1.249046(13) -1.03947(4) 0.04115(12) Uani 1 1 d . . .
N1 N 1.2876(3) 1.69369(15) -0.8656(4) 0.0462(16) Uani 1 1 d . . .
N2 N 1.3053(3) 1.62934(16) -0.8367(5) 0.0519(17) Uani 1 1 d . . .
N3 N 0.8204(3) 1.29274(15) -0.9404(4) 0.0470(16) Uani 1 1 d . . .
N4 N 0.9126(3) 1.33517(15) -0.8999(4) 0.0446(15) Uani 1 1 d . . .
N5 N 1.6461(3) 1.26709(15) -0.9651(4) 0.0466(16) Uani 1 1 d . . .
N6 N 1.5494(3) 1.29413(16) -0.9264(4) 0.0482(16) Uani 1 1 d . . .
N7 N 1.3233(3) 1.43815(16) -0.8937(5) 0.0551(18) Uani 1 1 d . . .
N8 N 1.1975(3) 1.44588(16) -0.8845(5) 0.0561(18) Uani 1 1 d . . .
N9 N 1.2450(3) 1.38121(16) -0.9088(5) 0.0539(17) Uani 1 1 d . . .
N10 N 0.7758(3) 1.19285(15) -0.9414(4) 0.0469(16) Uani 1 1 d . . .
N11 N 0.7977(3) 1.13212(16) -0.8872(5) 0.0564(19) Uani 1 1 d . . .
N12 N 0.3350(3) 0.79416(16) -0.8623(4) 0.0480(16) Uani 1 1 d . . .
N13 N 0.4269(3) 0.83614(17) -0.8226(5) 0.0528(17) Uani 1 1 d . . .
N14 N 1.1605(3) 0.76896(15) -0.8874(4) 0.0457(15) Uani 1 1 d . . .
N15 N 1.0634(3) 0.79639(16) -0.8474(4) 0.0474(16) Uani 1 1 d . . .
N16 N 0.8319(3) 0.94071(15) -0.8469(5) 0.0492(17) Uani 1 1 d . . .
N17 N 0.7065(3) 0.94832(15) -0.8399(5) 0.0540(18) Uani 1 1 d . . .
N18 N 0.7592(3) 0.88313(15) -0.8321(5) 0.0480(16) Uani 1 1 d . . .
C1 C 1.2610(4) 1.65774(19) -0.8805(6) 0.054(2) Uani 1 1 d . . .
H1A H 1.2151 1.6521 -0.9183 0.065 Uiso 1 1 calc R . .
C2 C 1.3527(4) 1.6886(2) -0.8103(6) 0.063(2) Uani 1 1 d . . .
H2A H 1.3853 1.7098 -0.7875 0.076 Uiso 1 1 calc R . .
C3 C 1.3658(4) 1.6484(2) -0.7913(6) 0.068(3) Uani 1 1 d . . .
H3A H 1.4077 1.6366 -0.7546 0.081 Uiso 1 1 calc R . .
C4 C 1.2948(4) 1.58610(19) -0.8464(6) 0.058(2) Uani 1 1 d . . .
C5 C 1.2251(4) 1.5707(2) -0.8617(7) 0.066(3) Uani 1 1 d . . .
H5A H 1.1842 1.5880 -0.8634 0.079 Uiso 1 1 calc R . .
C6 C 1.2152(3) 1.5294(2) -0.8748(7) 0.063(3) Uani 1 1 d . . .
H6A H 1.1673 1.5182 -0.8873 0.075 Uiso 1 1 calc R . .
C7 C 1.2765(4) 1.50451(19) -0.8693(6) 0.057(2) Uani 1 1 d . . .
C8 C 1.3454(4) 1.5209(2) -0.8543(7) 0.067(3) Uani 1 1 d . . .
H8A H 1.3869 1.5040 -0.8522 0.081 Uiso 1 1 calc R . .
C9 C 1.3545(4) 1.5617(2) -0.8423(7) 0.064(3) Uani 1 1 d . . .
H9A H 1.4023 1.5730 -0.8312 0.077 Uiso 1 1 calc R . .
C10 C 1.2656(4) 1.46049(19) -0.8826(6) 0.056(2) Uani 1 1 d . . .
C11 C 1.1905(3) 1.40650(19) -0.8980(5) 0.0468(19) Uani 1 1 d . . .
C12 C 1.3097(3) 1.3985(2) -0.9062(5) 0.050(2) Uani 1 1 d . . .
C13 C 1.1179(3) 1.38829(19) -0.8988(5) 0.0475(19) Uani 1 1 d . . .
C14 C 1.0572(4) 1.4120(2) -0.8953(7) 0.067(3) Uani 1 1 d . . .
H14A H 1.0623 1.4405 -0.8934 0.081 Uiso 1 1 calc R . .
C15 C 0.9896(4) 1.3951(2) -0.8946(7) 0.066(3) Uani 1 1 d . . .
H15A H 0.9482 1.4117 -0.8927 0.079 Uiso 1 1 calc R . .
C16 C 0.9828(3) 1.3539(2) -0.8965(5) 0.0478(19) Uani 1 1 d . . .
C17 C 1.0431(4) 1.3288(2) -0.8968(6) 0.062(3) Uani 1 1 d . . .
H17A H 1.0381 1.3004 -0.8963 0.075 Uiso 1 1 calc R . .
C18 C 1.1106(4) 1.3467(2) -0.8979(6) 0.061(2) Uani 1 1 d . . .
H18A H 1.1523 1.3302 -0.8981 0.073 Uiso 1 1 calc R . .
C19 C 0.8895(3) 1.30088(19) -0.9457(5) 0.048(2) Uani 1 1 d . . .
H19A H 0.9189 1.2848 -0.9776 0.058 Uiso 1 1 calc R . .
C20 C 0.7991(4) 1.3236(2) -0.8890(6) 0.055(2) Uani 1 1 d . . .
H20A H 0.7519 1.3262 -0.8737 0.066 Uiso 1 1 calc R . .
C21 C 0.8548(4) 1.3497(2) -0.8636(6) 0.060(2) Uani 1 1 d . . .
H21A H 0.8542 1.3733 -0.8277 0.072 Uiso 1 1 calc R . .
C22 C 1.3721(3) 1.3718(2) -0.9148(6) 0.052(2) Uani 1 1 d . . .
C23 C 1.3636(4) 1.3305(2) -0.9097(6) 0.060(2) Uani 1 1 d . . .
H23A H 1.3173 1.3197 -0.9040 0.072 Uiso 1 1 calc R . .
C24 C 1.4217(4) 1.3047(2) -0.9129(6) 0.062(2) Uani 1 1 d . . .
H24A H 1.4163 1.2765 -0.9065 0.075 Uiso 1 1 calc R . .
C25 C 1.4874(3) 1.3208(2) -0.9256(6) 0.051(2) Uani 1 1 d . . .
C26 C 1.4974(4) 1.3615(2) -0.9334(7) 0.076(3) Uani 1 1 d . . .
H26A H 1.5427 1.3719 -0.9438 0.091 Uiso 1 1 calc R . .
C27 C 1.4387(4) 1.3875(2) -0.9256(7) 0.069(3) Uani 1 1 d . . .
H27A H 1.4451 1.4158 -0.9278 0.083 Uiso 1 1 calc R . .
C28 C 1.5995(3) 1.29692(19) -0.9782(5) 0.0458(19) Uani 1 1 d . . .
H28A H 1.6017 1.3182 -1.0203 0.055 Uiso 1 1 calc R . .
C29 C 1.6234(4) 1.2445(3) -0.9007(6) 0.075(2) Uani 1 1 d . . .
H29A H 1.6473 1.2206 -0.8756 0.091 Uiso 1 1 calc R . .
C30 C 1.5631(4) 1.2597(3) -0.8761(7) 0.089(3) Uani 1 1 d U . .
H30A H 1.5360 1.2489 -0.8333 0.107 Uiso 1 1 calc R . .
C31 C 0.7514(4) 1.15675(19) -0.9444(6) 0.053(2) Uani 1 1 d . . .
H31A H 0.7068 1.1482 -0.9816 0.063 Uiso 1 1 calc R . .
C32 C 0.8402(5) 1.1926(2) -0.8821(6) 0.075(3) Uani 1 1 d . . .
H32A H 0.8706 1.2154 -0.8656 0.089 Uiso 1 1 calc R . .
C33 C 0.8550(5) 1.1543(2) -0.8493(7) 0.087(3) Uani 1 1 d . . .
H33A H 0.8974 1.1454 -0.8081 0.104 Uiso 1 1 calc R . .
C34 C 0.7910(4) 1.08920(19) -0.8765(6) 0.058(2) Uani 1 1 d . . .
C35 C 0.7273(4) 1.0717(2) -0.8742(6) 0.069(3) Uani 1 1 d . . .
H35A H 0.6861 1.0888 -0.8753 0.083 Uiso 1 1 calc RD . .
C36 C 0.7159(4) 1.0312(2) -0.8704(6) 0.061(2) Uani 1 1 d . . .
H36A H 0.6682 1.0200 -0.8771 0.073 Uiso 1 1 calc R . .
C37 C 0.7794(4) 1.00707(19) -0.8559(6) 0.055(2) Uani 1 1 d . . .
C38 C 0.8473(4) 1.0246(2) -0.8523(7) 0.068(3) Uani 1 1 d . . .
H38A H 0.8902 1.0084 -0.8431 0.082 Uiso 1 1 calc R . .
C39 C 0.8523(4) 1.0657(2) -0.8623(7) 0.074(3) Uani 1 1 d . . .
H39A H 0.8990 1.0779 -0.8592 0.089 Uiso 1 1 calc R . .
C40 C 0.7726(3) 0.96261(18) -0.8458(6) 0.050(2) Uani 1 1 d . . .
C41 C 0.7023(3) 0.90827(19) -0.8332(5) 0.048(2) Uani 1 1 d . . .
C42 C 0.8225(3) 0.90083(19) -0.8390(5) 0.0465(19) Uani 1 1 d . . .
C43 C 0.6310(3) 0.89032(19) -0.8267(5) 0.048(2) Uani 1 1 d . . .
C44 C 0.5702(4) 0.9135(2) -0.8225(6) 0.063(3) Uani 1 1 d . . .
H44A H 0.5745 0.9420 -0.8214 0.076 Uiso 1 1 calc R . .
C45 C 0.5034(4) 0.8962(2) -0.8199(7) 0.068(3) Uani 1 1 d . . .
H45A H 0.4619 0.9126 -0.8178 0.082 Uiso 1 1 calc R . .
C46 C 0.4972(3) 0.8549(2) -0.8203(6) 0.053(2) Uani 1 1 d . . .
C47 C 0.5573(3) 0.8306(2) -0.8216(6) 0.059(2) Uani 1 1 d . . .
H47A H 0.5528 0.8021 -0.8206 0.071 Uiso 1 1 calc R . .
C48 C 0.6240(4) 0.8483(2) -0.8242(6) 0.061(2) Uani 1 1 d . . .
H48A H 0.6658 0.8318 -0.8243 0.073 Uiso 1 1 calc R . .
C49 C 0.4036(3) 0.8031(2) -0.8697(5) 0.0470(19) Uani 1 1 d . . .
H49A H 0.4323 0.7878 -0.9043 0.056 Uiso 1 1 calc R . .
C50 C 0.3146(4) 0.8235(3) -0.8089(6) 0.072(3) Uani 1 1 d . . .
H50A H 0.2681 0.8252 -0.7913 0.086 Uiso 1 1 calc R . .
C51 C 0.3703(4) 0.8501(3) -0.7842(7) 0.078(3) Uani 1 1 d . . .
H51A H 0.3699 0.8736 -0.7476 0.094 Uiso 1 1 calc R . .
C52 C 0.8859(3) 0.87394(19) -0.8414(5) 0.0475(19) Uani 1 1 d . . .
C53 C 0.8782(4) 0.8325(2) -0.8353(6) 0.063(2) Uani 1 1 d . . .
H53A H 0.8322 0.8216 -0.8286 0.075 Uiso 1 1 calc R . .
C54 C 0.9355(3) 0.8069(2) -0.8389(6) 0.061(2) Uani 1 1 d . . .
H54A H 0.9290 0.7786 -0.8372 0.074 Uiso 1 1 calc R . .
C55 C 1.0036(3) 0.8233(2) -0.8453(5) 0.0477(19) Uani 1 1 d . . .
C56 C 1.0121(3) 0.8638(2) -0.8505(5) 0.0489(19) Uani 1 1 d . . .
H56A H 1.0583 0.8746 -0.8569 0.059 Uiso 1 1 calc R . .
C57 C 0.9543(3) 0.88955(19) -0.8468(6) 0.053(2) Uani 1 1 d . . .
H57A H 0.9614 0.9179 -0.8478 0.064 Uiso 1 1 calc R . .
C58 C 1.1144(3) 0.79916(18) -0.9016(5) 0.0441(18) Uani 1 1 d . . .
H58A H 1.1165 0.8202 -0.9444 0.053 Uiso 1 1 calc R . .
C59 C 1.1390(4) 0.7455(2) -0.8212(6) 0.058(2) Uani 1 1 d . . .
H59A H 1.1634 0.7218 -0.7961 0.069 Uiso 1 1 calc R . .
C60 C 1.0771(4) 0.7613(2) -0.7964(6) 0.061(2) Uani 1 1 d . . .
H60A H 1.0497 0.7506 -0.7538 0.073 Uiso 1 1 calc R . .
S1 S 1.0513(3) 0.28866(14) -0.3998(4) 0.196(2) Uani 1 1 d DU . .
O1 O 1.0210(7) 0.2602(3) -0.4722(8) 0.232(5) Uani 1 1 d DU . .
O2 O 1.0285(5) 0.2756(3) -0.3210(6) 0.194(4) Uani 1 1 d DU . .
O3 O 1.0428(7) 0.3340(3) -0.4152(10) 0.226(5) Uani 1 1 d DU . .
C61 C 1.1450(5) 0.2828(3) -0.3815(7) 0.337(5) Uani 1 1 d DU . .
F3 F 1.1721(8) 0.2470(3) -0.3594(8) 0.332(6) Uani 1 1 d DU . .
F2 F 1.1882(7) 0.3038(4) -0.3169(7) 0.325(6) Uani 1 1 d DU . .
F1 F 1.1785(7) 0.2890(4) -0.4518(7) 0.342(6) Uani 1 1 d DU . .
S2 S 1.4384(3) 0.43594(19) -0.2424(5) 0.120(3) Uani 0.40 1 d PDU A 1
O4 O 1.3581(5) 0.4334(6) -0.2559(14) 0.136(6) Uani 0.40 1 d PDU A 1
O5 O 1.4654(9) 0.4517(5) -0.1506(8) 0.129(6) Uani 0.40 1 d PDU A 1
O6 O 1.4778(7) 0.4011(4) -0.2625(12) 0.114(5) Uani 0.40 1 d PDU A 1
C62 C 1.4556(6) 0.4736(3) -0.3141(7) 0.218(5) Uani 0.40 1 d PDU A 1
F6 F 1.4272(11) 0.4695(7) -0.4025(8) 0.222(7) Uani 0.40 1 d PDU A 1
F5 F 1.4303(11) 0.5092(4) -0.2961(16) 0.226(7) Uani 0.40 1 d PDU A 1
F4 F 1.5208(7) 0.4797(7) -0.3343(15) 0.217(7) Uani 0.40 1 d PDU A 1
S3 S 1.4378(4) 0.2997(2) -0.2085(5) 0.137(3) Uani 0.40 1 d PDU B 2
O9 O 1.4811(6) 0.2668(3) -0.1802(10) 0.077(3) Uani 0.40 1 d PDU B 2
O8 O 1.4488(11) 0.3377(4) -0.1575(12) 0.143(4) Uani 0.40 1 d PDU B 2
O7 O 1.4340(11) 0.3105(6) -0.3062(8) 0.163(5) Uani 0.40 1 d PDU B 2
C63 C 1.3502(6) 0.2875(3) -0.1981(8) 0.181(4) Uani 0.40 1 d PDU B 2
F9 F 1.3194(10) 0.2583(4) -0.2532(12) 0.190(5) Uani 0.40 1 d PDU B 2
F8 F 1.3028(8) 0.3174(4) -0.2113(16) 0.194(4) Uani 0.40 1 d PDU B 2
F7 F 1.3331(10) 0.2660(5) -0.1311(10) 0.180(5) Uani 0.40 1 d PDU B 2
S3' S 1.4498(5) 0.2874(3) -0.1609(6) 0.123(3) Uani 0.20 1 d PDU C 3
O9' O 1.4575(14) 0.2619(5) -0.0804(11) 0.106(6) Uani 0.20 1 d PDU C 3
O8' O 1.4900(11) 0.3249(5) -0.138(2) 0.145(5) Uani 0.20 1 d PDU C 3
O7' O 1.4662(12) 0.2701(7) -0.2431(11) 0.112(4) Uani 0.20 1 d PDU C 3
C63' C 1.3618(6) 0.3049(4) -0.1826(7) 0.172(4) Uani 0.20 1 d PDU C 3
F9' F 1.3512(14) 0.3434(4) -0.1643(19) 0.170(6) Uani 0.20 1 d PDU C 3
F8' F 1.3262(13) 0.3040(10) -0.2691(10) 0.187(5) Uani 0.20 1 d PDU C 3
F7' F 1.3138(9) 0.2945(9) -0.1313(14) 0.180(5) Uani 0.20 1 d PDU C 3
O13 O 1.0396(6) 0.4483(3) -0.4292(11) 0.217(5) Uani 1 1 d DU . .
N22 N 1.1559(5) 0.4232(3) -0.4027(11) 0.196(4) Uani 1 1 d DU . .
C73 C 1.1859(9) 0.4596(4) -0.377(2) 0.195(7) Uani 0.50 1 d PDU . .
H73A H 1.2386 0.4587 -0.3775 0.293 Uiso 0.50 1 calc PR . .
H73B H 1.1777 0.4663 -0.3157 0.293 Uiso 0.50 1 calc PR . .
H73C H 1.1631 0.4801 -0.4209 0.293 Uiso 0.50 1 calc PR . .
C74 C 1.2041(6) 0.3943(4) -0.4152(14) 0.218(6) Uani 1 1 d DU . .
H74A H 1.2538 0.4053 -0.4017 0.327 Uiso 1 1 calc R . .
H74B H 1.1933 0.3850 -0.4791 0.327 Uiso 1 1 calc R . .
H74C H 1.2002 0.3717 -0.3741 0.327 Uiso 1 1 calc R . .
C75 C 1.0825(6) 0.4156(3) -0.4194(13) 0.197(5) Uani 1 1 d DU . .
H75A H 1.0632 0.3890 -0.4238 0.237 Uiso 1 1 calc R . .
O10 O 1.3385(6) 0.6072(3) -0.0754(9) 0.186(4) Uani 1 1 d DU . .
N19 N 1.3406(5) 0.5420(3) -0.0957(11) 0.178(4) Uani 1 1 d DU . .
C64 C 1.4153(5) 0.5392(5) -0.0850(14) 0.194(6) Uani 1 1 d DU . .
H64A H 1.4291 0.5114 -0.0957 0.291 Uiso 1 1 calc R . .
H64B H 1.4376 0.5473 -0.0226 0.291 Uiso 1 1 calc R . .
H64C H 1.4327 0.5570 -0.1293 0.291 Uiso 1 1 calc R . .
C65 C 1.3030(8) 0.5063(4) -0.1093(15) 0.217(6) Uani 1 1 d DU . .
H65A H 1.3373 0.4844 -0.1140 0.325 Uiso 1 1 calc R . .
H65B H 1.2667 0.5079 -0.1662 0.325 Uiso 1 1 calc R . .
H65C H 1.2781 0.5013 -0.0576 0.325 Uiso 1 1 calc R . .
C66 C 1.2995(7) 0.5753(3) -0.0934(13) 0.162(5) Uani 1 1 d DU . .
H66A H 1.2475 0.5752 -0.1039 0.194 Uiso 1 1 calc R . .
O11 O 0.9219(5) 0.3636(3) -0.1270(8) 0.165(4) Uani 1 1 d DU . .
N20 N 1.0413(5) 0.3576(3) -0.1387(12) 0.218(4) Uani 1 1 d DU . .
C67 C 1.1079(7) 0.3721(5) -0.1504(14) 0.233(7) Uani 1 1 d DU . .
H67A H 1.1431 0.3499 -0.1456 0.350 Uiso 1 1 calc R . .
H67B H 1.1252 0.3922 -0.1029 0.350 Uiso 1 1 calc R . .
H67C H 1.1031 0.3847 -0.2111 0.350 Uiso 1 1 calc R . .
C68 C 1.0344(12) 0.3175(4) -0.1417(18) 0.273(7) Uani 1 1 d DU . .
H68A H 1.0827 0.3051 -0.1233 0.409 Uiso 1 1 calc R . .
H68B H 1.0132 0.3092 -0.2044 0.409 Uiso 1 1 calc R . .
H68C H 1.0023 0.3090 -0.0997 0.409 Uiso 1 1 calc R . .
C69 C 0.9822(6) 0.3809(4) -0.1403(13) 0.188(5) Uani 1 1 d DU . .
H69A H 0.9840 0.4091 -0.1509 0.226 Uiso 1 1 calc R . .
O12 O 0.6119(7) 1.6281(6) -0.5739(16) 0.191(6) Uani 0.50 1 d PDU . .
N21 N 0.4990(6) 1.6223(3) -0.5620(14) 0.156(5) Uani 0.50 1 d PDU . .
C70 C 0.5051(14) 1.5816(4) -0.565(2) 0.174(7) Uani 0.50 1 d PDU . .
H70A H 0.4604 1.5691 -0.5516 0.260 Uiso 0.50 1 calc PR . .
H70B H 0.5472 1.5728 -0.5195 0.260 Uiso 0.50 1 calc PR . .
H70C H 0.5120 1.5734 -0.6265 0.260 Uiso 0.50 1 calc PR . .
C71 C 0.4392(5) 1.6372(3) -0.5354(8) 0.133(4) Uani 1 1 d DU . .
H71A H 0.4059 1.6151 -0.5276 0.200 Uiso 1 1 calc R . .
H71B H 0.4145 1.6559 -0.5822 0.200 Uiso 1 1 calc R . .
H71C H 0.4535 1.6515 -0.4770 0.200 Uiso 1 1 calc R . .
C72 C 0.5535(8) 1.6495(5) -0.563(2) 0.167(6) Uani 0.50 1 d PDU . .
H72A H 0.5505 1.6779 -0.5565 0.201 Uiso 0.50 1 calc PR . .
O6W O 1.1655(10) 0.5703(6) -0.2874(15) 0.145(6) Uani 0.50 1 d PU D 1
O5W O 1.0555(11) 0.5349(6) -0.4171(16) 0.157(7) Uani 0.50 1 d PU E 1
O3W O 1.2721(15) 0.5592(9) -0.371(2) 0.214(10) Uani 0.50 1 d PU F 1
O2W O 1.042(2) 0.4958(12) -0.202(3) 0.155(7) Uani 0.25 1 d PU G 1
O4W O 1.1927(10) 0.5872(6) -0.3677(15) 0.148(6) Uani 0.50 1 d PU H 2
O1W O 1.071(2) 0.4945(12) -0.093(3) 0.150(8) Uani 0.25 1 d PU I 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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
N12 Cd1 N14 89.64(19) 3_673 3_773 ?
N12 Cd1 N5 90.69(19) 3_673 1_455 ?
N14 Cd1 N5 179.6(2) 3_773 1_455 ?
N12 Cd1 N3 179.8(2) 3_673 . ?
N14 Cd1 N3 90.53(19) 3_773 . ?
N5 Cd1 N3 89.14(19) 1_455 . ?
N12 Cd1 N1 94.06(19) 3_673 3_783 ?
N14 Cd1 N1 92.83(19) 3_773 3_783 ?
N5 Cd1 N1 87.4(2) 1_455 3_783 ?
N3 Cd1 N1 85.84(19) . 3_783 ?
N12 Cd1 N10 87.72(19) 3_673 . ?
N14 Cd1 N10 87.0(2) 3_773 . ?
N5 Cd1 N10 92.8(2) 1_455 . ?
N3 Cd1 N10 92.38(19) . . ?
N1 Cd1 N10 178.21(19) 3_783 . ?
C1 N1 C2 105.1(6) . . ?
C1 N1 Cd1 126.7(5) . 3_783 ?
C2 N1 Cd1 123.5(5) . 3_783 ?
C1 N2 C3 107.0(6) . . ?
C1 N2 C4 126.2(6) . . ?
C3 N2 C4 126.4(6) . . ?
C19 N3 C20 105.1(5) . . ?
C19 N3 Cd1 125.2(5) . . ?
C20 N3 Cd1 126.6(4) . . ?
C19 N4 C21 107.1(5) . . ?
C19 N4 C16 125.7(6) . . ?
C21 N4 C16 127.1(6) . . ?
C28 N5 C29 104.2(6) . . ?
C28 N5 Cd1 131.8(5) . 1_655 ?
C29 N5 Cd1 123.9(4) . 1_655 ?
C28 N6 C30 107.3(6) . . ?
C28 N6 C25 127.5(6) . . ?
C30 N6 C25 125.1(6) . . ?
C10 N7 C12 115.1(5) . . ?
C11 N8 C10 115.1(5) . . ?
C12 N9 C11 115.0(6) . . ?
C31 N10 C32 106.5(6) . . ?
C31 N10 Cd1 131.6(5) . . ?
C32 N10 Cd1 120.2(4) . . ?
C33 N11 C31 107.2(6) . . ?
C33 N11 C34 125.3(6) . . ?
C31 N11 C34 127.1(6) . . ?
C49 N12 C50 105.2(6) . . ?
C49 N12 Cd1 125.0(5) . 3_673 ?
C50 N12 Cd1 126.8(4) . 3_673 ?
C49 N13 C51 107.4(6) . . ?
C49 N13 C46 125.0(6) . . ?
C51 N13 C46 127.4(6) . . ?
C58 N14 C59 106.4(6) . . ?
C58 N14 Cd1 131.0(5) . 3_773 ?
C59 N14 Cd1 122.4(4) . 3_773 ?
C58 N15 C60 107.6(5) . . ?
C58 N15 C55 126.9(6) . . ?
C60 N15 C55 125.4(6) . . ?
C40 N16 C42 114.8(5) . . ?
C40 N17 C41 115.2(5) . . ?
C42 N18 C41 115.3(5) . . ?
N1 C1 N2 112.7(6) . . ?
N1 C1 H1A 123.6 . . ?
N2 C1 H1A 123.6 . . ?
N1 C2 C3 110.6(7) . . ?
N1 C2 H2A 124.7 . . ?
C3 C2 H2A 124.7 . . ?
N2 C3 C2 104.6(7) . . ?
N2 C3 H3A 127.7 . . ?
C2 C3 H3A 127.7 . . ?
C9 C4 C5 121.4(6) . . ?
C9 C4 N2 119.3(6) . . ?
C5 C4 N2 119.3(6) . . ?
C4 C5 C6 119.2(6) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C5 C6 C7 119.1(6) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C8 C7 C6 120.2(6) . . ?
C8 C7 C10 120.9(6) . . ?
C6 C7 C10 118.9(6) . . ?
C7 C8 C9 120.1(6) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C4 C9 C8 120.0(6) . . ?
C4 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
N7 C10 N8 124.5(6) . . ?
N7 C10 C7 118.0(6) . . ?
N8 C10 C7 117.5(6) . . ?
N8 C11 N9 125.3(6) . . ?
N8 C11 C13 118.0(6) . . ?
N9 C11 C13 116.7(6) . . ?
N9 C12 N7 125.0(6) . . ?
N9 C12 C22 117.2(6) . . ?
N7 C12 C22 117.8(6) . . ?
C14 C13 C18 119.0(6) . . ?
C14 C13 C11 121.0(6) . . ?
C18 C13 C11 119.9(6) . . ?
C15 C14 C13 121.2(6) . . ?
C15 C14 H14A 119.4 . . ?
C13 C14 H14A 119.4 . . ?
C16 C15 C14 119.1(6) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C15 C16 C17 121.6(6) . . ?
C15 C16 N4 120.8(6) . . ?
C17 C16 N4 117.6(6) . . ?
C18 C17 C16 118.1(6) . . ?
C18 C17 H17A 121.0 . . ?
C16 C17 H17A 121.0 . . ?
C13 C18 C17 121.0(6) . . ?
C13 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
N3 C19 N4 111.2(6) . . ?
N3 C19 H19A 124.4 . . ?
N4 C19 H19A 124.4 . . ?
C21 C20 N3 110.4(6) . . ?
C21 C20 H20A 124.8 . . ?
N3 C20 H20A 124.8 . . ?
C20 C21 N4 106.3(6) . . ?
C20 C21 H21A 126.9 . . ?
N4 C21 H21A 126.9 . . ?
C27 C22 C23 119.6(6) . . ?
C27 C22 C12 121.0(6) . . ?
C23 C22 C12 119.3(6) . . ?
C22 C23 C24 120.9(6) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C25 C24 C23 118.7(7) . . ?
C25 C24 H24A 120.6 . . ?
C23 C24 H24A 120.6 . . ?
C26 C25 C24 122.0(6) . . ?
C26 C25 N6 118.7(6) . . ?
C24 C25 N6 119.2(6) . . ?
C25 C26 C27 118.6(7) . . ?
C25 C26 H26A 120.7 . . ?
C27 C26 H26A 120.7 . . ?
C22 C27 C26 120.1(7) . . ?
C22 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
N5 C28 N6 112.4(6) . . ?
N5 C28 H28A 123.8 . . ?
N6 C28 H28A 123.8 . . ?
C30 C29 N5 111.7(7) . . ?
C30 C29 H29A 124.1 . . ?
N5 C29 H29A 124.1 . . ?
C29 C30 N6 104.4(8) . . ?
C29 C30 H30A 127.8 . . ?
N6 C30 H30A 127.8 . . ?
N10 C31 N11 111.1(6) . . ?
N10 C31 H31A 124.4 . . ?
N11 C31 H31A 124.4 . . ?
N10 C32 C33 109.4(7) . . ?
N10 C32 H32A 125.3 . . ?
C33 C32 H32A 125.3 . . ?
N11 C33 C32 105.7(7) . . ?
N11 C33 H33A 127.2 . . ?
C32 C33 H33A 127.2 . . ?
C35 C34 C39 118.1(6) . . ?
C35 C34 N11 122.2(6) . . ?
C39 C34 N11 119.6(6) . . ?
C34 C35 C36 125.5(7) . . ?
C34 C35 H35A 117.3 . . ?
C36 C35 H35A 117.3 . . ?
C35 C36 C37 115.8(6) . . ?
C35 C36 H36A 122.1 . . ?
C37 C36 H36A 122.1 . . ?
C38 C37 C36 119.9(6) . . ?
C38 C37 C40 120.4(6) . . ?
C36 C37 C40 119.6(6) . . ?
C39 C38 C37 119.5(7) . . ?
C39 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
C34 C39 C38 120.7(7) . . ?
C34 C39 H39A 119.7 . . ?
C38 C39 H39A 119.7 . . ?
N16 C40 N17 125.7(6) . . ?
N16 C40 C37 117.2(6) . . ?
N17 C40 C37 117.1(6) . . ?
N17 C41 N18 124.2(6) . . ?
N17 C41 C43 118.3(5) . . ?
N18 C41 C43 117.6(6) . . ?
N18 C42 N16 124.8(6) . . ?
N18 C42 C52 116.8(6) . . ?
N16 C42 C52 118.3(6) . . ?
C44 C43 C48 118.2(6) . . ?
C44 C43 C41 122.1(6) . . ?
C48 C43 C41 119.6(6) . . ?
C45 C44 C43 121.3(6) . . ?
C45 C44 H44A 119.4 . . ?
C43 C44 H44A 119.4 . . ?
C44 C45 C46 119.5(6) . . ?
C44 C45 H45A 120.2 . . ?
C46 C45 H45A 120.2 . . ?
C45 C46 C47 121.0(6) . . ?
C45 C46 N13 120.4(6) . . ?
C47 C46 N13 118.6(6) . . ?
C48 C47 C46 119.0(6) . . ?
C48 C47 H47A 120.5 . . ?
C46 C47 H47A 120.5 . . ?
C47 C48 C43 120.9(6) . . ?
C47 C48 H48A 119.5 . . ?
C43 C48 H48A 119.5 . . ?
N13 C49 N12 111.3(6) . . ?
N13 C49 H49A 124.3 . . ?
N12 C49 H49A 124.3 . . ?
N12 C50 C51 110.3(7) . . ?
N12 C50 H50A 124.9 . . ?
C51 C50 H50A 124.9 . . ?
C50 C51 N13 105.8(7) . . ?
C50 C51 H51A 127.1 . . ?
N13 C51 H51A 127.1 . . ?
C53 C52 C57 118.7(6) . . ?
C53 C52 C42 120.2(6) . . ?
C57 C52 C42 121.1(6) . . ?
C54 C53 C52 121.4(6) . . ?
C54 C53 H53A 119.3 . . ?
C52 C53 H53A 119.3 . . ?
C53 C54 C55 118.7(6) . . ?
C53 C54 H54A 120.6 . . ?
C55 C54 H54A 120.6 . . ?
C56 C55 C54 120.5(6) . . ?
C56 C55 N15 121.3(6) . . ?
C54 C55 N15 118.3(6) . . ?
C55 C56 C57 120.7(6) . . ?
C55 C56 H56A 119.6 . . ?
C57 C56 H56A 119.6 . . ?
C56 C57 C52 119.9(6) . . ?
C56 C57 H57A 120.1 . . ?
C52 C57 H57A 120.1 . . ?
N14 C58 N15 111.1(6) . . ?
N14 C58 H58A 124.4 . . ?
N15 C58 H58A 124.4 . . ?
N14 C59 C60 110.1(6) . . ?
N14 C59 H59A 125.0 . . ?
C60 C59 H59A 125.0 . . ?
C59 C60 N15 104.7(7) . . ?
C59 C60 H60A 127.7 . . ?
N15 C60 H60A 127.7 . . ?
O2 S1 O1 106.2(7) . . ?
O2 S1 O3 113.4(8) . . ?
O1 S1 O3 120.8(8) . . ?
O2 S1 C61 106.8(6) . . ?
O1 S1 C61 106.5(7) . . ?
O3 S1 C61 102.1(6) . . ?
F3 C61 F1 97.1(10) . . ?
F3 C61 F2 98.2(9) . . ?
F1 C61 F2 100.3(9) . . ?
F3 C61 S1 118.2(10) . . ?
F1 C61 S1 117.8(9) . . ?
F2 C61 S1 120.8(10) . . ?
O6 S2 O5 112.5(10) . . ?
O6 S2 O4 118.1(10) . . ?
O5 S2 O4 108.4(11) . . ?
O6 S2 C62 107.5(9) . . ?
O5 S2 C62 104.2(8) . . ?
O4 S2 C62 104.9(9) . . ?
F4 C62 F5 106.5(14) . . ?
F4 C62 F6 90.5(13) . . ?
F5 C62 F6 101.6(14) . . ?
F4 C62 S2 122.6(12) . . ?
F5 C62 S2 114.6(11) . . ?
F6 C62 S2 117.0(12) . . ?
O9 S3 O8 120.5(10) . . ?
O9 S3 O7 114.2(11) . . ?
O8 S3 O7 105.7(11) . . ?
O9 S3 C63 107.4(7) . . ?
O8 S3 C63 101.7(10) . . ?
O7 S3 C63 105.7(10) . . ?
F7 C63 F8 105.9(14) . . ?
F7 C63 F9 86.0(12) . . ?
F8 C63 F9 104.9(13) . . ?
F7 C63 S3 124.4(11) . . ?
F8 C63 S3 115.5(10) . . ?
F9 C63 S3 115.3(12) . . ?
O7' S3' O9' 117.5(13) . . ?
O7' S3' O8' 111.0(15) . . ?
O9' S3' O8' 109.9(14) . . ?
O7' S3' C63' 108.8(11) . . ?
O9' S3' C63' 107.5(12) . . ?
O8' S3' C63' 100.7(10) . . ?
F7' C63' F9' 89.6(16) . . ?
F7' C63' F8' 106.3(15) . . ?
F9' C63' F8' 98.8(17) . . ?
F7' C63' S3' 121.8(12) . . ?
F9' C63' S3' 117.4(14) . . ?
F8' C63' S3' 117.7(14) . . ?
C74 N22 C73 115.0(12) . . ?
C74 N22 C75 120.8(9) . . ?
C73 N22 C75 124.2(10) . . ?
N22 C73 H73A 109.5 . . ?
N22 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N22 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N22 C74 H74A 109.5 . . ?
N22 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N22 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O13 C75 N22 115.1(10) . . ?
O13 C75 H75A 122.4 . . ?
N22 C75 H75A 122.4 . . ?
C66 N19 C64 128.3(11) . . ?
C66 N19 C65 115.8(10) . . ?
C64 N19 C65 115.9(11) . . ?
N19 C64 H64A 109.5 . . ?
N19 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N19 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N19 C65 H65A 109.5 . . ?
N19 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N19 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O10 C66 N19 112.3(11) . . ?
O10 C66 H66A 123.8 . . ?
N19 C66 H66A 123.8 . . ?
C68 N20 C69 120.1(12) . . ?
C68 N20 C67 115.4(14) . . ?
C69 N20 C67 123.5(12) . . ?
N20 C67 H67A 109.5 . . ?
N20 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N20 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N20 C68 H68A 109.5 . . ?
N20 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N20 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O11 C69 N20 117.8(12) . . ?
O11 C69 H69A 121.1 . . ?
N20 C69 H69A 121.1 . . ?
C71 N21 C72 114.5(12) . . ?
C71 N21 C70 117.2(15) . . ?
C72 N21 C70 126.6(15) . . ?
N21 C70 H70A 109.5 . . ?
N21 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N21 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N21 C71 H71A 109.5 . . ?
N21 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N21 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O12 C72 N21 105.7(14) . . ?
O12 C72 H72A 127.1 . . ?
N21 C72 H72A 127.1 . . ?
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 N12 2.343(5) 3_673 ?
Cd1 N14 2.343(5) 3_773 ?
Cd1 N5 2.349(6) 1_455 ?
Cd1 N3 2.362(5) . ?
Cd1 N1 2.371(5) 3_783 ?
Cd1 N10 2.377(5) . ?
N1 C1 1.296(8) . ?
N1 C2 1.341(9) . ?
N1 Cd1 2.371(5) 3_783 ?
N2 C1 1.338(8) . ?
N2 C3 1.356(10) . ?
N2 C4 1.453(8) . ?
N3 C19 1.328(8) . ?
N3 C20 1.378(9) . ?
N4 C19 1.355(8) . ?
N4 C21 1.373(9) . ?
N4 C16 1.439(8) . ?
N5 C28 1.306(8) . ?
N5 C29 1.341(10) . ?
N5 Cd1 2.349(6) 1_655 ?
N6 C28 1.313(9) . ?
N6 C30 1.364(10) . ?
N6 C25 1.455(8) . ?
N7 C10 1.338(8) . ?
N7 C12 1.347(9) . ?
N8 C11 1.326(8) . ?
N8 C10 1.351(8) . ?
N9 C12 1.326(8) . ?
N9 C11 1.348(8) . ?
N10 C31 1.280(8) . ?
N10 C32 1.349(10) . ?
N11 C33 1.331(10) . ?
N11 C31 1.365(9) . ?
N11 C34 1.443(8) . ?
N12 C49 1.335(8) . ?
N12 C50 1.350(10) . ?
N12 Cd1 2.343(5) 3_673 ?
N13 C49 1.330(9) . ?
N13 C51 1.365(10) . ?
N13 C46 1.443(8) . ?
N14 C58 1.311(8) . ?
N14 C59 1.367(10) . ?
N14 Cd1 2.343(5) 3_773 ?
N15 C58 1.353(9) . ?
N15 C60 1.385(9) . ?
N15 C55 1.432(8) . ?
N16 C40 1.323(8) . ?
N16 C42 1.344(8) . ?
N17 C40 1.334(8) . ?
N17 C41 1.337(8) . ?
N18 C42 1.335(8) . ?
N18 C41 1.346(8) . ?
C1 H1A 0.9500 . ?
C2 C3 1.378(11) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C9 1.365(10) . ?
C4 C5 1.372(10) . ?
C5 C6 1.395(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.398(9) . ?
C6 H6A 0.9500 . ?
C7 C8 1.370(9) . ?
C7 C10 1.484(9) . ?
C8 C9 1.375(10) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C11 C13 1.477(9) . ?
C12 C22 1.485(9) . ?
C13 C14 1.384(9) . ?
C13 C18 1.389(9) . ?
C14 C15 1.379(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.373(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.397(9) . ?
C17 C18 1.390(9) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.349(10) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C27 1.380(10) . ?
C22 C23 1.383(10) . ?
C23 C24 1.386(10) . ?
C23 H23A 0.9500 . ?
C24 C25 1.378(10) . ?
C24 H24A 0.9500 . ?
C25 C26 1.371(10) . ?
C26 C27 1.412(10) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 C30 1.339(11) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.374(11) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9500 . ?
C34 C35 1.325(11) . ?
C34 C39 1.365(10) . ?
C35 C36 1.363(10) . ?
C35 H35A 0.9500 . ?
C36 C37 1.411(9) . ?
C36 H36A 0.9500 . ?
C37 C38 1.381(10) . ?
C37 C40 1.492(9) . ?
C38 C39 1.381(10) . ?
C38 H38A 0.9500 . ?
C39 H39A 0.9500 . ?
C41 C43 1.471(9) . ?
C42 C52 1.484(9) . ?
C43 C44 1.379(9) . ?
C43 C48 1.403(9) . ?
C44 C45 1.375(10) . ?
C44 H44A 0.9500 . ?
C45 C46 1.377(10) . ?
C45 H45A 0.9500 . ?
C46 C47 1.381(9) . ?
C47 C48 1.379(9) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 C51 1.359(11) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C53 1.389(9) . ?
C52 C57 1.389(9) . ?
C53 C54 1.371(9) . ?
C53 H53A 0.9500 . ?
C54 C55 1.398(9) . ?
C54 H54A 0.9500 . ?
C55 C56 1.357(9) . ?
C56 C57 1.382(9) . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.375(10) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
S1 O2 1.383(9) . ?
S1 O1 1.465(10) . ?
S1 O3 1.526(9) . ?
S1 C61 1.724(10) . ?
C61 F3 1.308(11) . ?
C61 F1 1.323(12) . ?
C61 F2 1.329(11) . ?
S2 O6 1.430(11) . ?
S2 O5 1.459(11) . ?
S2 O4 1.470(10) . ?
S2 C62 1.709(11) . ?
C62 F4 1.317(13) . ?
C62 F5 1.318(13) . ?
C62 F6 1.325(12) . ?
S3 O9 1.375(10) . ?
S3 O8 1.468(11) . ?
S3 O7 1.482(11) . ?
S3 C63 1.710(12) . ?
C63 F7 1.307(13) . ?
C63 F8 1.318(12) . ?
C63 F9 1.330(13) . ?
S3' O7' 1.430(13) . ?
S3' O9' 1.448(12) . ?
S3' O8' 1.459(13) . ?
S3' C63' 1.709(12) . ?
C63' F7' 1.319(14) . ?
C63' F9' 1.329(13) . ?
C63' F8' 1.330(13) . ?
O13 C75 1.341(11) . ?
N22 C74 1.347(12) . ?
N22 C73 1.356(12) . ?
N22 C75 1.365(12) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9500 . ?
O10 C66 1.284(12) . ?
N19 C66 1.348(12) . ?
N19 C64 1.371(11) . ?
N19 C65 1.373(12) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9500 . ?
O11 C69 1.305(13) . ?
N20 C68 1.338(12) . ?
N20 C69 1.340(13) . ?
N20 C67 1.368(12) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9500 . ?
O12 C72 1.333(16) . ?
N21 C71 1.340(12) . ?
N21 C72 1.358(14) . ?
N21 C70 1.358(12) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9500 . ?
