#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/91/7209153.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_7209153
loop_
_publ_author_name
'Zhang, Ming-Dao'
'Di, Chang-Miao'
'Qin, Ling'
'Yang, Qing-Xiang'
'Li, Yi-Zhi'
'Guo, Zi-Jian'
'Zheng, He-Gen'
_publ_section_title
;
 Chiral 3D/3D hetero-interpenetrating framework with six kinds of helices,
 3D polyrotaxane and 2D network via one-pot reaction
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              227
_journal_paper_doi               10.1039/c2ce26696b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C97 H71 Cd2 N9 O13 S2'
_chemical_formula_sum            'C97 H71 Cd2 N9 O13 S2'
_chemical_formula_weight         1859.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.129(5)
_cell_angle_beta                 106.949(5)
_cell_angle_gamma                115.195(4)
_cell_formula_units_Z            2
_cell_length_a                   15.923(4)
_cell_length_b                   18.233(4)
_cell_length_c                   19.264(7)
_cell_measurement_reflns_used    9549
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.218
_cell_measurement_theta_min      2.261
_cell_volume                     4608(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0568
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26098
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_platon_squeeze_details
;
;
_refine_diff_density_max         0.982
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1140
_refine_ls_number_reflns         16165
_refine_ls_number_restraints     2589
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0925P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                11374
_reflns_number_total             16165
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26696b.txt
_cod_data_source_block           zmd-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7209153
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7357(4) 0.8070(4) 1.3959(3) 0.0528(13) Uani 1 1 d U . .
H1 H 0.7306 0.8101 1.4430 0.063 Uiso 1 1 calc RU . .
C2 C 0.6490(4) 0.7694(4) 1.3318(3) 0.0512(12) Uani 1 1 d U . .
H2 H 0.5872 0.7485 1.3364 0.061 Uiso 1 1 calc RU . .
C3 C 0.6512(4) 0.7616(4) 1.2600(3) 0.0453(11) Uani 1 1 d U . .
C4 C 0.7468(5) 0.7979(4) 1.2592(3) 0.0634(15) Uani 1 1 d U . .
H4 H 0.7545 0.7976 1.2131 0.076 Uiso 1 1 calc RU . .
C5 C 0.8300(5) 0.8341(4) 1.3260(3) 0.0641(15) Uani 1 1 d U . .
H5 H 0.8928 0.8564 1.3228 0.077 Uiso 1 1 calc RU . .
C6 C -0.2256(8) 0.5423(8) 0.8133(7) 0.142(3) Uani 1 1 d U . .
H6 H -0.2797 0.5058 0.7676 0.170 Uiso 1 1 calc RU . .
C7 C -0.1357(7) 0.5353(7) 0.8403(6) 0.120(2) Uani 1 1 d U . .
H7 H -0.1295 0.4949 0.8100 0.144 Uiso 1 1 calc RU . .
C8 C -0.0589(6) 0.5873(6) 0.9097(5) 0.0893(18) Uani 1 1 d U . .
C9 C -0.0705(7) 0.6458(7) 0.9547(6) 0.119(2) Uani 1 1 d U . .
H9 H -0.0185 0.6807 1.0019 0.143 Uiso 1 1 calc RU . .
C10 C -0.1595(8) 0.6550(8) 0.9318(8) 0.148(3) Uani 1 1 d U . .
H10 H -0.1704 0.6908 0.9629 0.177 Uiso 1 1 calc RU . .
C11 C 0.4997(4) 0.4642(4) 0.6765(3) 0.0504(13) Uani 1 1 d U . .
H11 H 0.5671 0.4862 0.6835 0.061 Uiso 1 1 calc RU . .
C12 C 0.4782(4) 0.4807(4) 0.7391(3) 0.0511(12) Uani 1 1 d U . .
H12 H 0.5302 0.5121 0.7869 0.061 Uiso 1 1 calc RU . .
C13 C 0.3781(4) 0.4502(4) 0.7307(3) 0.0446(11) Uani 1 1 d U . .
C14 C 0.3068(4) 0.4038(4) 0.6582(3) 0.0503(12) Uani 1 1 d U . .
H14 H 0.2388 0.3818 0.6493 0.060 Uiso 1 1 calc RU . .
C15 C 0.3341(4) 0.3895(4) 0.5985(3) 0.0463(12) Uani 1 1 d U . .
H15 H 0.2835 0.3580 0.5502 0.056 Uiso 1 1 calc RU . .
C16 C 0.5589(4) 0.7171(4) 1.1894(3) 0.0437(11) Uani 1 1 d U . .
C17 C 0.4654(4) 0.6655(4) 1.1892(3) 0.0563(13) Uani 1 1 d U . .
H17 H 0.4593 0.6638 1.2355 0.068 Uiso 1 1 calc RU . .
C18 C 0.3795(5) 0.6157(4) 1.1217(3) 0.0583(13) Uani 1 1 d U . .
H18 H 0.3177 0.5804 1.1231 0.070 Uiso 1 1 calc RU . .
C19 C 0.3882(4) 0.6198(4) 1.0522(3) 0.0467(11) Uani 1 1 d U . .
C20 C 0.4800(5) 0.6728(4) 1.0519(3) 0.0564(13) Uani 1 1 d U . .
H20 H 0.4859 0.6766 1.0058 0.068 Uiso 1 1 calc RU . .
C21 C 0.5633(5) 0.7202(4) 1.1185(3) 0.0572(14) Uani 1 1 d U . .
H21 H 0.6247 0.7556 1.1165 0.069 Uiso 1 1 calc RU . .
C22 C 0.0348(5) 0.5806(5) 0.9368(4) 0.0699(15) Uani 1 1 d U . .
C23 C 0.0315(5) 0.5035(5) 0.9155(4) 0.0728(15) Uani 1 1 d U . .
H23 H -0.0307 0.4545 0.8882 0.087 Uiso 1 1 calc RU . .
C24 C 0.1178(5) 0.4978(5) 0.9338(3) 0.0633(14) Uani 1 1 d U . .
H24 H 0.1139 0.4451 0.9200 0.076 Uiso 1 1 calc RU . .
C25 C 0.2112(4) 0.5705(4) 0.9730(3) 0.0500(11) Uani 1 1 d U . .
C26 C 0.2150(5) 0.6478(4) 0.9978(3) 0.0587(13) Uani 1 1 d U . .
H26 H 0.2768 0.6967 1.0263 0.070 Uiso 1 1 calc RU . .
C27 C 0.1275(5) 0.6516(5) 0.9802(4) 0.0697(15) Uani 1 1 d U . .
H27 H 0.1306 0.7032 0.9980 0.084 Uiso 1 1 calc RU . .
C28 C 0.3525(4) 0.4709(4) 0.7959(3) 0.0451(11) Uani 1 1 d U . .
C29 C 0.4061(4) 0.4780(4) 0.8691(3) 0.0532(12) Uani 1 1 d U . .
H29 H 0.4578 0.4648 0.8780 0.064 Uiso 1 1 calc RU . .
C30 C 0.3852(4) 0.5042(4) 0.9298(3) 0.0522(12) Uani 1 1 d U . .
H30 H 0.4199 0.5047 0.9781 0.063 Uiso 1 1 calc RU . .
C31 C 0.3139(4) 0.5296(4) 0.9197(3) 0.0458(11) Uani 1 1 d U . .
C32 C 0.2552(4) 0.5178(4) 0.8463(3) 0.0551(12) Uani 1 1 d U . .
H32 H 0.2031 0.5306 0.8374 0.066 Uiso 1 1 calc RU . .
C33 C 0.2734(4) 0.4872(4) 0.7859(3) 0.0567(13) Uani 1 1 d U . .
H33 H 0.2308 0.4770 0.7366 0.068 Uiso 1 1 calc RU . .
C34 C 0.7843(5) 0.0099(4) 0.3872(3) 0.0604(14) Uani 1 1 d U . .
H34 H 0.7753 -0.0012 0.4309 0.072 Uiso 1 1 calc RU . .
C35 C 0.7001(4) -0.0236(4) 0.3200(3) 0.0577(14) Uani 1 1 d U . .
H35 H 0.6364 -0.0561 0.3198 0.069 Uiso 1 1 calc RU . .
C36 C 0.7088(4) -0.0096(4) 0.2536(3) 0.0458(11) Uani 1 1 d U . .
C37 C 0.8070(5) 0.0428(5) 0.2612(4) 0.0724(17) Uani 1 1 d U . .
H37 H 0.8185 0.0569 0.2190 0.087 Uiso 1 1 calc RU . .
C38 C 0.8876(5) 0.0743(5) 0.3301(4) 0.0719(17) Uani 1 1 d U . .
H38 H 0.9520 0.1093 0.3328 0.086 Uiso 1 1 calc RU . .
C39 C -0.1527(8) -0.1744(7) -0.2058(6) 0.141(3) Uani 1 1 d U . .
H39 H -0.2016 -0.2058 -0.2548 0.169 Uiso 1 1 calc RU . .
C40 C -0.0616(7) -0.1762(7) -0.1858(5) 0.118(2) Uani 1 1 d U . .
H40 H -0.0506 -0.2046 -0.2232 0.142 Uiso 1 1 calc RU . .
C41 C 0.0089(5) -0.1393(5) -0.1161(4) 0.0809(17) Uani 1 1 d U . .
C42 C -0.0171(6) -0.1040(6) -0.0630(5) 0.112(2) Uani 1 1 d U . .
H42 H 0.0266 -0.0803 -0.0119 0.134 Uiso 1 1 calc RU . .
C43 C -0.1090(7) -0.1038(7) -0.0860(6) 0.132(3) Uani 1 1 d U . .
H43 H -0.1279 -0.0834 -0.0496 0.158 Uiso 1 1 calc RU . .
C44 C 0.5479(7) -0.2839(6) -0.3541(5) 0.0656(19) Uani 0.727(5) 1 d PU A 1
H44B H 0.6129 -0.2562 -0.3567 0.079 Uiso 0.727(5) 1 d PRU A 1
C45 C 0.5345(7) -0.2461(6) -0.2946(5) 0.0662(19) Uani 0.727(5) 1 d PU A 1
H45B H 0.5874 -0.1920 -0.2586 0.079 Uiso 0.727(5) 1 d PRU A 1
C46 C 0.4433(8) -0.2867(7) -0.2866(4) 0.0446(15) Uani 0.727(5) 1 d PU A 1
C47 C 0.3738(7) -0.3659(6) -0.3396(4) 0.0575(17) Uani 0.727(5) 1 d PU A 1
H47B H 0.3115 -0.3994 -0.3345 0.069 Uiso 0.727(5) 1 d PRU A 1
C48 C 0.3940(7) -0.3972(6) -0.3995(5) 0.0576(18) Uani 0.727(5) 1 d PU A 1
H48B H 0.3435 -0.4513 -0.4366 0.069 Uiso 0.727(5) 1 d PRU A 1
N6 N 0.4793(7) -0.3550(7) -0.4079(4) 0.044(3) Uani 0.727(5) 1 d PU . 1
C44' C 0.5434(12) -0.3368(12) -0.3329(8) 0.054(3) Uani 0.273(5) 1 d PGU A 2
H44A H 0.5981 -0.3488 -0.3243 0.064 Uiso 0.273(5) 1 d PRU A 2
C45' C 0.5300(12) -0.3006(12) -0.2714(6) 0.054(3) Uani 0.273(5) 1 d PGU A 2
H45A H 0.5751 -0.2880 -0.2202 0.065 Uiso 0.273(5) 1 d PRU A 2
C46' C 0.4514(14) -0.2825(14) -0.2839(7) 0.052(3) Uani 0.273(5) 1 d PGU A 2
C47' C 0.3861(11) -0.3007(12) -0.3579(8) 0.054(3) Uani 0.273(5) 1 d PGU A 2
H47A H 0.3318 -0.2882 -0.3665 0.065 Uiso 0.273(5) 1 d PRU A 2
C48' C 0.3995(12) -0.3370(12) -0.4194(6) 0.055(3) Uani 0.273(5) 1 d PGU A 2
H48A H 0.3544 -0.3495 -0.4705 0.066 Uiso 0.273(5) 1 d PRU A 2
N6' N 0.4781(14) -0.3550(15) -0.4069(7) 0.044(8) Uani 0.273(5) 1 d PGU . 2
C49 C 0.6221(4) -0.0469(4) 0.1798(3) 0.0441(11) Uani 1 1 d U . .
C50 C 0.5229(4) -0.0798(4) 0.1740(3) 0.0453(11) Uani 1 1 d U . .
H50 H 0.5104 -0.0799 0.2183 0.054 Uiso 1 1 calc RU . .
C51 C 0.4427(4) -0.1121(4) 0.1049(3) 0.0459(11) Uani 1 1 d U . .
H51 H 0.3775 -0.1335 0.1034 0.055 Uiso 1 1 calc RU . .
C52 C 0.4583(4) -0.1131(4) 0.0372(3) 0.0433(11) Uani 1 1 d U A .
C53 C 0.5573(4) -0.0814(4) 0.0431(3) 0.0531(12) Uani 1 1 d U . .
H53 H 0.5701 -0.0821 -0.0011 0.064 Uiso 1 1 calc RU . .
C54 C 0.6361(4) -0.0494(4) 0.1117(3) 0.0540(13) Uani 1 1 d U . .
H54 H 0.7012 -0.0286 0.1130 0.065 Uiso 1 1 calc RU . .
C55 C 0.1051(5) -0.1412(5) -0.0913(4) 0.0661(14) Uani 1 1 d U . .
C56 C 0.1163(5) -0.2007(5) -0.1369(3) 0.0673(15) Uani 1 1 d U . .
H56 H 0.0621 -0.2402 -0.1815 0.081 Uiso 1 1 calc RU . .
C57 C 0.2055(5) -0.2016(4) -0.1169(3) 0.0584(13) Uani 1 1 d U . .
H57 H 0.2110 -0.2415 -0.1485 0.070 Uiso 1 1 calc RU . .
C58 C 0.2879(4) -0.1446(4) -0.0507(3) 0.0438(11) Uani 1 1 d U A .
C59 C 0.2764(4) -0.0875(4) -0.0029(3) 0.0517(12) Uani 1 1 d U . .
H59 H 0.3295 -0.0500 0.0430 0.062 Uiso 1 1 calc RU . .
C60 C 0.1862(5) -0.0870(4) -0.0241(3) 0.0630(14) Uani 1 1 d U . .
H60 H 0.1799 -0.0486 0.0084 0.076 Uiso 1 1 calc RU . .
C61 C 0.4283(4) -0.2482(4) -0.2210(3) 0.0461(11) Uani 1 1 d U . .
C62 C 0.4348(5) -0.1703(4) -0.2088(3) 0.0582(13) Uani 1 1 d U A .
H62 H 0.4512 -0.1389 -0.2416 0.070 Uiso 1 1 calc RU . .
C63 C 0.4175(5) -0.1363(4) -0.1487(3) 0.0550(12) Uani 1 1 d U . .
H63 H 0.4216 -0.0832 -0.1421 0.066 Uiso 1 1 calc RU A .
C64 C 0.3947(4) -0.1805(4) -0.0995(3) 0.0447(11) Uani 1 1 d U A .
C65 C 0.3821(5) -0.2614(4) -0.1137(3) 0.0623(13) Uani 1 1 d U . .
H65 H 0.3621 -0.2941 -0.0827 0.075 Uiso 1 1 calc RU A .
C66 C 0.3993(5) -0.2941(4) -0.1744(3) 0.0636(13) Uani 1 1 d U A .
H66 H 0.3909 -0.3487 -0.1833 0.076 Uiso 1 1 calc RU . .
C67 C 1.0263(4) 0.2610(4) 0.5501(3) 0.0475(12) Uani 1 1 d U . .
C68 C 1.0338(4) 0.3440(4) 0.5854(3) 0.0459(12) Uani 1 1 d U . .
C69 C 1.0693(4) 0.4119(4) 0.5571(3) 0.0516(13) Uani 1 1 d U . .
H69 H 1.0863 0.4055 0.5152 0.062 Uiso 1 1 calc RU . .
C70 C 1.0797(4) 0.4896(4) 0.5913(3) 0.0548(13) Uani 1 1 d U . .
H70 H 1.1020 0.5352 0.5721 0.066 Uiso 1 1 calc RU . .
C71 C 1.0558(4) 0.4970(4) 0.6546(3) 0.0510(13) Uani 1 1 d U . .
C72 C 1.0204(4) 0.4301(4) 0.6825(3) 0.0548(13) Uani 1 1 d U . .
H72 H 1.0050 0.4366 0.7252 0.066 Uiso 1 1 calc RU . .
C73 C 1.0078(4) 0.3531(4) 0.6466(3) 0.0529(13) Uani 1 1 d U . .
H73 H 0.9814 0.3067 0.6640 0.064 Uiso 1 1 calc RU . .
C74 C 0.9617(4) 0.5976(3) 0.6632(3) 0.0454(12) Uani 1 1 d U . .
C75 C 0.9625(4) 0.6684(4) 0.6483(3) 0.0463(12) Uani 1 1 d U . .
H75 H 1.0228 0.7151 0.6549 0.056 Uiso 1 1 calc RU . .
C76 C 0.8735(4) 0.6708(3) 0.6234(3) 0.0439(11) Uani 1 1 d U . .
H76 H 0.8742 0.7201 0.6152 0.053 Uiso 1 1 calc RU . .
C77 C 0.7837(4) 0.6007(3) 0.6107(3) 0.0374(10) Uani 1 1 d U . .
C78 C 0.7837(4) 0.5282(4) 0.6232(4) 0.0576(14) Uani 1 1 d U . .
H78 H 0.7229 0.4799 0.6128 0.069 Uiso 1 1 calc RU . .
C79 C 0.8723(5) 0.5262(4) 0.6507(4) 0.0663(15) Uani 1 1 d U . .
H79 H 0.8722 0.4778 0.6606 0.080 Uiso 1 1 calc RU . .
C80 C 0.6870(4) 0.6018(4) 0.5791(3) 0.0379(11) Uani 1 1 d U . .
C81 C 0.8876(4) -0.0448(4) 0.5755(3) 0.0466(12) Uani 1 1 d U . .
C82 C 0.8212(5) -0.0250(4) 0.6071(3) 0.0510(12) Uani 1 1 d U . .
C83 C 0.8318(5) 0.0544(4) 0.6213(4) 0.0674(14) Uani 1 1 d U . .
H83 H 0.8808 0.0969 0.6112 0.081 Uiso 1 1 calc RU . .
C84 C 0.7709(6) 0.0729(5) 0.6506(4) 0.0737(14) Uani 1 1 d U . .
H84 H 0.7808 0.1280 0.6623 0.088 Uiso 1 1 calc RU . .
C85 C 0.6954(5) 0.0086(5) 0.6620(4) 0.0652(13) Uani 1 1 d U . .
C86 C 0.6823(6) -0.0718(5) 0.6459(4) 0.0751(16) Uani 1 1 d U . .
H86 H 0.6303 -0.1151 0.6529 0.090 Uiso 1 1 calc RU . .
C87 C 0.7456(5) -0.0896(5) 0.6192(4) 0.0680(15) Uani 1 1 d U . .
H87 H 0.7376 -0.1441 0.6096 0.082 Uiso 1 1 calc RU . .
C88 C 0.5925(6) 0.1033(5) 0.6656(4) 0.0697(14) Uani 1 1 d U . .
C89 C 0.6557(6) 0.1903(5) 0.7048(4) 0.0809(16) Uani 1 1 d U . .
H89 H 0.7115 0.2097 0.7499 0.097 Uiso 1 1 calc RU . .
C90 C 0.6318(6) 0.2466(5) 0.6737(4) 0.0761(16) Uani 1 1 d U . .
H90 H 0.6713 0.3048 0.6988 0.091 Uiso 1 1 calc RU . .
C91 C 0.5500(5) 0.2170(4) 0.6062(4) 0.0598(13) Uani 1 1 d U . .
C92 C 0.4888(6) 0.1297(5) 0.5684(4) 0.0698(15) Uani 1 1 d U . .
H92 H 0.4324 0.1099 0.5237 0.084 Uiso 1 1 calc RU . .
C93 C 0.5123(6) 0.0731(5) 0.5979(4) 0.0767(15) Uani 1 1 d U . .
H93 H 0.4739 0.0151 0.5720 0.092 Uiso 1 1 calc RU . .
C94 C 0.5254(5) 0.2783(4) 0.5728(4) 0.0548(12) Uani 1 1 d U . .
C95 C 0.7697(9) 0.2071(8) 0.4187(7) 0.163(4) Uani 1 1 d U . .
H95A H 0.7088 0.1588 0.3813 0.244 Uiso 1 1 calc RU . .
H95B H 0.8196 0.1905 0.4375 0.244 Uiso 1 1 calc RU . .
H95C H 0.7944 0.2510 0.3958 0.244 Uiso 1 1 calc RU . .
Cd1 Cd 0.47961(3) 0.38871(2) 0.508736(18) 0.03484(12) Uani 1 1 d . . .
Cd2 Cd 1.02346(3) 0.11285(2) 0.499924(19) 0.03866(13) Uani 1 1 d . . .
N1 N 0.8284(3) 0.8400(3) 1.3942(2) 0.0454(11) Uani 1 1 d . . .
N2 N -0.2264(7) 0.6041(6) 0.8580(6) 0.133 Uani 1 1 d . . .
N3 N 0.4300(3) 0.4187(3) 0.6067(2) 0.0391(10) Uani 1 1 d . . .
N4 N 0.8776(3) 0.0573(3) 0.3919(2) 0.0457(11) Uani 1 1 d . . .
N5 N -0.1712(7) -0.1333(5) -0.1617(5) 0.132 Uani 1 1 d . . .
N7 N 0.3014(3) 0.5668(3) 0.9833(2) 0.0480(11) Uani 1 1 d . . .
N8 N 0.3792(3) -0.1461(3) -0.0355(2) 0.0421(10) Uani 1 1 d . . .
N9 N 0.7491(8) 0.2388(7) 0.4808(6) 0.141(3) Uani 1 1 d . . .
O1 O 0.5869(3) 0.3552(3) 0.6007(3) 0.0693(12) Uani 1 1 d U . .
O2 O 0.4421(3) 0.2490(3) 0.5184(2) 0.0616(11) Uani 1 1 d . . .
O3 O 0.9403(3) 0.0057(2) 0.5492(2) 0.0518(10) Uani 1 1 d . . .
O4 O 0.8853(3) -0.1149(2) 0.5762(2) 0.0498(9) Uani 1 1 d . . .
O5 O 0.6047(3) 0.5322(2) 0.5542(2) 0.0488(9) Uani 1 1 d . . .
O6 O 0.6893(3) 0.6700(2) 0.5756(2) 0.0444(9) Uani 1 1 d . . .
O7 O 0.9854(3) 0.1996(3) 0.5728(3) 0.0621(11) Uani 1 1 d . . .
O8 O 1.0641(3) 0.2574(2) 0.5028(2) 0.0598(11) Uani 1 1 d . . .
O9 O 0.6802(7) 0.0710(6) 0.7846(4) 0.170(4) Uani 1 1 d . . .
O10 O 0.5292(7) -0.0473(5) 0.6820(5) 0.163(4) Uani 1 1 d . . .
O11 O 1.0945(4) 0.5998(3) 0.7814(2) 0.0867(17) Uani 1 1 d . . .
O12 O 1.1504(3) 0.6617(3) 0.6880(3) 0.0871(17) Uani 1 1 d . . .
S1 S 0.6206(3) 0.0303(2) 0.70490(17) 0.1220(12) Uani 1 1 d . . .
S2 S 1.07711(12) 0.59722(10) 0.70379(9) 0.0615(5) Uani 1 1 d . . .
C97 C 0.7711(9) 0.3125(9) 0.5195(8) 0.138(3) Uani 1 1 d U . .
H97 H 0.7593 0.3204 0.5637 0.166 Uiso 1 1 calc RU . .
O13 O 0.8105(14) 0.3753(11) 0.4940(10) 0.320(9) Uani 1 1 d . . .
C96 C 0.7179(10) 0.1652(9) 0.5062(7) 0.170(4) Uani 1 1 d U . .
H96A H 0.7511 0.1346 0.4951 0.255 Uiso 1 1 calc RU . .
H96B H 0.6461 0.1291 0.4805 0.255 Uiso 1 1 calc RU . .
H96C H 0.7355 0.1827 0.5602 0.255 Uiso 1 1 calc RU . .
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
N1 C1 C2 123.1(5) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C1 C2 C3 121.4(5) . .
C1 C2 H2 119.3 . .
C3 C2 H2 119.3 . .
C2 C3 C4 114.9(5) . .
C2 C3 C16 122.8(5) . .
C4 C3 C16 122.3(5) . .
C5 C4 C3 120.1(5) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
N1 C5 C4 125.3(6) . .
N1 C5 H5 117.4 . .
C4 C5 H5 117.4 . .
N2 C6 C7 115.7(11) . .
N2 C6 H6 122.2 . .
C7 C6 H6 122.2 . .
C8 C7 C6 121.2(11) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C9 118.5(8) . .
C7 C8 C22 120.9(9) . .
C9 C8 C22 120.6(8) . .
C8 C9 C10 123.1(10) . .
C8 C9 H9 118.5 . .
C10 C9 H9 118.5 . .
N2 C10 C9 112.1(11) . .
N2 C10 H10 124.0 . .
C9 C10 H10 124.0 . .
N3 C11 C12 123.9(5) . .
N3 C11 H11 118.1 . .
C12 C11 H11 118.1 . .
C11 C12 C13 119.8(5) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C14 C13 C12 115.8(5) . .
C14 C13 C28 123.0(5) . .
C12 C13 C28 121.2(5) . .
C13 C14 C15 121.1(5) . .
C13 C14 H14 119.5 . .
C15 C14 H14 119.5 . .
N3 C15 C14 123.1(5) . .
N3 C15 H15 118.5 . .
C14 C15 H15 118.5 . .
C17 C16 C21 116.6(5) . .
C17 C16 C3 122.1(5) . .
C21 C16 C3 121.2(5) . .
C16 C17 C18 122.3(5) . .
C16 C17 H17 118.8 . .
C18 C17 H17 118.8 . .
C19 C18 C17 118.8(6) . .
C19 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
C20 C19 C18 119.2(5) . .
C20 C19 N7 121.9(5) . .
C18 C19 N7 118.8(5) . .
C21 C20 C19 121.0(5) . .
C21 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C20 C21 C16 121.9(6) . .
C20 C21 H21 119.0 . .
C16 C21 H21 119.0 . .
C23 C22 C27 118.2(6) . .
C23 C22 C8 120.7(7) . .
C27 C22 C8 121.0(7) . .
C24 C23 C22 121.3(7) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C23 C24 C25 120.0(7) . .
C23 C24 H24 120.0 . .
C25 C24 H24 120.0 . .
C24 C25 C26 118.9(5) . .
C24 C25 N7 120.3(5) . .
C26 C25 N7 120.7(6) . .
C27 C26 C25 119.8(6) . .
C27 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C26 C27 C22 121.5(7) . .
C26 C27 H27 119.3 . .
C22 C27 H27 119.3 . .
C29 C28 C33 116.2(4) . .
C29 C28 C13 123.3(4) . .
C33 C28 C13 120.4(4) . .
C28 C29 C30 121.9(5) . .
C28 C29 H29 119.1 . .
C30 C29 H29 119.1 . .
C31 C30 C29 120.7(5) . .
C31 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C30 C31 C32 118.0(4) . .
C30 C31 N7 120.8(4) . .
C32 C31 N7 121.2(4) . .
C31 C32 C33 120.1(5) . .
C31 C32 H32 119.9 . .
C33 C32 H32 119.9 . .
C32 C33 C28 122.4(5) . .
C32 C33 H33 118.8 . .
C28 C33 H33 118.8 . .
N4 C34 C35 122.7(6) . .
N4 C34 H34 118.6 . .
C35 C34 H34 118.6 . .
C36 C35 C34 121.2(6) . .
C36 C35 H35 119.4 . .
C34 C35 H35 119.4 . .
C35 C36 C37 114.5(5) . .
C35 C36 C49 123.4(5) . .
C37 C36 C49 122.1(5) . .
C38 C37 C36 121.2(6) . .
C38 C37 H37 119.4 . .
C36 C37 H37 119.4 . .
N4 C38 C37 123.1(6) . .
N4 C38 H38 118.5 . .
C37 C38 H38 118.5 . .
N5 C39 C40 123.4(9) . .
N5 C39 H39 118.3 . .
C40 C39 H39 118.3 . .
C41 C40 C39 122.7(9) . .
C41 C40 H40 118.6 . .
C39 C40 H40 118.6 . .
C40 C41 C42 114.6(7) . .
C40 C41 C55 125.0(7) . .
C42 C41 C55 120.1(7) . .
C41 C42 C43 120.3(8) . .
C41 C42 H42 119.9 . .
C43 C42 H42 119.9 . .
N5 C43 C42 120.6(9) . .
N5 C43 H43 119.7 . .
C42 C43 H43 119.7 . .
N6 C44 C45 125.3(9) . .
N6 C44 H44B 116.9 . .
C45 C44 H44B 117.8 . .
C44 C45 C46 119.4(9) . .
C44 C45 H45B 120.7 . .
C46 C45 H45B 119.9 . .
C47 C46 C45 115.3(7) . .
C47 C46 C61 124.2(8) . .
C45 C46 C61 120.3(8) . .
C46 C47 C48 120.4(8) . .
C46 C47 H47B 119.3 . .
C48 C47 H47B 120.2 . .
N6 C48 C47 122.7(8) . .
N6 C48 H48B 118.4 . .
C47 C48 H48B 118.9 . .
C44 N6 C48 116.4(7) . .
C44 N6 Cd1 115.6(7) . 2_655
C48 N6 Cd1 127.9(7) . 2_655
C45' C44' N6' 120.0 . .
C45' C44' H44A 120.1 . .
N6' C44' H44A 119.9 . .
C46' C45' C44' 120.0 . .
C46' C45' H45A 120.0 . .
C44' C45' H45A 120.0 . .
C45' C46' C47' 120.0 . .
C45' C46' C61 123.3(9) . .
C47' C46' C61 116.6(9) . .
C48' C47' C46' 120.0 . .
C48' C47' H47A 120.0 . .
C46' C47' H47A 120.0 . .
N6' C48' C47' 120.0 . .
N6' C48' H48A 120.0 . .
C47' C48' H48A 120.0 . .
C48' N6' C44' 120.0 . .
C48' N6' Cd1 119.4(7) . 2_655
C44' N6' Cd1 119.4(7) . 2_655
C54 C49 C50 116.4(5) . .
C54 C49 C36 121.0(5) . .
C50 C49 C36 122.7(5) . .
C51 C50 C49 122.2(5) . .
C51 C50 H50 118.9 . .
C49 C50 H50 118.9 . .
C50 C51 C52 120.6(5) . .
C50 C51 H51 119.7 . .
C52 C51 H51 119.7 . .
C53 C52 C51 117.0(5) . .
C53 C52 N8 119.6(4) . .
C51 C52 N8 123.4(5) . .
C54 C53 C52 121.9(5) . .
C54 C53 H53 119.1 . .
C52 C53 H53 119.1 . .
C53 C54 C49 121.9(5) . .
C53 C54 H54 119.0 . .
C49 C54 H54 119.0 . .
C60 C55 C56 116.8(5) . .
C60 C55 C41 123.3(6) . .
C56 C55 C41 119.9(6) . .
C57 C56 C55 121.1(6) . .
C57 C56 H56 119.4 . .
C55 C56 H56 119.4 . .
C56 C57 C58 121.5(5) . .
C56 C57 H57 119.3 . .
C58 C57 H57 119.3 . .
C57 C58 C59 118.0(5) . .
C57 C58 N8 118.6(4) . .
C59 C58 N8 123.4(5) . .
C60 C59 C58 119.8(5) . .
C60 C59 H59 120.1 . .
C58 C59 H59 120.1 . .
C55 C60 C59 122.7(5) . .
C55 C60 H60 118.7 . .
C59 C60 H60 118.7 . .
C66 C61 C62 117.6(5) . .
C66 C61 C46 119.7(6) . .
C62 C61 C46 122.4(6) . .
C66 C61 C46' 121.1(10) . .
C62 C61 C46' 121.3(10) . .
C46 C61 C46' 4.1(11) . .
C61 C62 C63 121.7(5) . .
C61 C62 H62 119.1 . .
C63 C62 H62 119.1 . .
C64 C63 C62 120.2(5) . .
C64 C63 H63 119.9 . .
C62 C63 H63 119.9 . .
C63 C64 C65 118.6(5) . .
C63 C64 N8 121.5(5) . .
C65 C64 N8 119.8(5) . .
C64 C65 C66 120.0(6) . .
C64 C65 H65 120.0 . .
C66 C65 H65 120.0 . .
C61 C66 C65 121.6(6) . .
C61 C66 H66 119.2 . .
C65 C66 H66 119.2 . .
O8 C67 O7 122.9(5) . .
O8 C67 C68 119.4(5) . .
O7 C67 C68 117.6(5) . .
O8 C67 Cd2 63.0(3) . .
O7 C67 Cd2 59.9(3) . .
C68 C67 Cd2 174.6(4) . .
C73 C68 C69 119.9(5) . .
C73 C68 C67 120.0(5) . .
C69 C68 C67 120.0(5) . .
C68 C69 C70 120.2(5) . .
C68 C69 H69 119.9 . .
C70 C69 H69 119.9 . .
C71 C70 C69 118.1(6) . .
C71 C70 H70 121.0 . .
C69 C70 H70 121.0 . .
C72 C71 C70 121.9(5) . .
C72 C71 S2 118.8(4) . .
C70 C71 S2 119.2(5) . .
C71 C72 C73 119.2(6) . .
C71 C72 H72 120.4 . .
C73 C72 H72 120.4 . .
C68 C73 C72 120.7(6) . .
C68 C73 H73 119.6 . .
C72 C73 H73 119.6 . .
C75 C74 C79 121.1(5) . .
C75 C74 S2 120.1(4) . .
C79 C74 S2 118.8(4) . .
C74 C75 C76 119.6(5) . .
C74 C75 H75 120.2 . .
C76 C75 H75 120.2 . .
C77 C76 C75 120.3(5) . .
C77 C76 H76 119.8 . .
C75 C76 H76 119.8 . .
C76 C77 C78 119.2(5) . .
C76 C77 C80 120.0(5) . .
C78 C77 C80 120.7(5) . .
C79 C78 C77 120.9(6) . .
C79 C78 H78 119.6 . .
C77 C78 H78 119.6 . .
C78 C79 C74 118.8(6) . .
C78 C79 H79 120.6 . .
C74 C79 H79 120.6 . .
O6 C80 O5 121.9(4) . .
O6 C80 C77 119.4(5) . .
O5 C80 C77 118.7(5) . .
O3 C81 O4 122.7(5) . .
O3 C81 C82 120.2(5) . .
O4 C81 C82 117.1(5) . .
C83 C82 C87 119.7(5) . .
C83 C82 C81 121.0(6) . .
C87 C82 C81 119.2(5) . .
C82 C83 C84 121.2(6) . .
C82 C83 H83 119.4 . .
C84 C83 H83 119.4 . .
C85 C84 C83 119.1(6) . .
C85 C84 H84 120.5 . .
C83 C84 H84 120.5 . .
C86 C85 C84 120.2(5) . .
C86 C85 S1 118.8(5) . .
C84 C85 S1 120.8(5) . .
C85 C86 C87 120.7(7) . .
C85 C86 H86 119.6 . .
C87 C86 H86 119.6 . .
C86 C87 C82 119.1(6) . .
C86 C87 H87 120.4 . .
C82 C87 H87 120.4 . .
C93 C88 C89 122.7(6) . .
C93 C88 S1 119.2(6) . .
C89 C88 S1 118.1(6) . .
C90 C89 C88 117.3(7) . .
C90 C89 H89 121.3 . .
C88 C89 H89 121.3 . .
C91 C90 C89 120.6(8) . .
C91 C90 H90 119.7 . .
C89 C90 H90 119.7 . .
C90 C91 C92 120.5(6) . .
C90 C91 C94 120.2(7) . .
C92 C91 C94 119.3(6) . .
C93 C92 C91 119.7(7) . .
C93 C92 H92 120.2 . .
C91 C92 H92 120.2 . .
C88 C93 C92 119.1(8) . .
C88 C93 H93 120.4 . .
C92 C93 H93 120.4 . .
O1 C94 O2 122.8(5) . .
O1 C94 C91 118.9(6) . .
O2 C94 C91 118.3(6) . .
O1 C94 Cd1 61.8(3) . .
O2 C94 Cd1 61.1(3) . .
C91 C94 Cd1 178.8(4) . .
N9 C95 H95A 109.5 . .
N9 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
N9 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
N6 Cd1 N3 177.3(3) 2_655 .
N6 Cd1 N6' 0(6) 2_655 2_655
N3 Cd1 N6' 177(4) . 2_655
N6 Cd1 O5 94.9(3) 2_655 .
N3 Cd1 O5 87.18(14) . .
N6' Cd1 O5 95(6) 2_655 .
N6 Cd1 O6 90.0(2) 2_655 2_666
N3 Cd1 O6 87.34(13) . 2_666
N6' Cd1 O6 90(4) 2_655 2_666
O5 Cd1 O6 127.03(12) . 2_666
N6 Cd1 O2 86.8(3) 2_655 .
N3 Cd1 O2 92.58(15) . .
N6' Cd1 O2 87(6) 2_655 .
O5 Cd1 O2 144.37(14) . .
O6 Cd1 O2 88.49(14) 2_666 .
N6 Cd1 O1 97.3(2) 2_655 .
N3 Cd1 O1 84.43(15) . .
N6' Cd1 O1 97(3) 2_655 .
O5 Cd1 O1 90.73(14) . .
O6 Cd1 O1 140.87(14) 2_666 .
O2 Cd1 O1 53.88(15) . .
N6 Cd1 O5 93.9(2) 2_655 2_666
N3 Cd1 O5 84.94(13) . 2_666
N6' Cd1 O5 94(4) 2_655 2_666
O5 Cd1 O5 74.25(13) . 2_666
O6 Cd1 O5 52.79(12) 2_666 2_666
O2 Cd1 O5 141.25(14) . 2_666
O1 Cd1 O5 161.98(15) . 2_666
N6 Cd1 C94 91.8(3) 2_655 .
N3 Cd1 C94 88.84(15) . .
N6' Cd1 C94 92(5) 2_655 .
O5 Cd1 C94 117.31(18) . .
O6 Cd1 C94 115.19(18) 2_666 .
O2 Cd1 C94 27.16(17) . .
O1 Cd1 C94 26.73(18) . .
O5 Cd1 C94 166.63(17) 2_666 .
N4 Cd2 N1 175.71(14) . 2_767
N4 Cd2 O4 90.07(15) . 2_756
N1 Cd2 O4 87.77(14) 2_767 2_756
N4 Cd2 O3 90.24(15) . .
N1 Cd2 O3 88.31(15) 2_767 .
O4 Cd2 O3 130.00(13) 2_756 .
N4 Cd2 O7 95.98(16) . .
N1 Cd2 O7 87.97(15) 2_767 .
O4 Cd2 O7 142.85(14) 2_756 .
O3 Cd2 O7 86.71(13) . .
N4 Cd2 O8 91.95(15) . .
N1 Cd2 O8 91.71(16) 2_767 .
O4 Cd2 O8 88.81(13) 2_756 .
O3 Cd2 O8 141.13(12) . .
O7 Cd2 O8 54.46(14) . .
N4 Cd2 O3 91.25(14) . 2_756
N1 Cd2 O3 84.49(13) 2_767 2_756
O4 Cd2 O3 52.61(13) 2_756 2_756
O3 Cd2 O3 77.39(13) . 2_756
O7 Cd2 O3 162.57(14) . 2_756
O8 Cd2 O3 141.29(13) . 2_756
N4 Cd2 C67 95.02(16) . .
N1 Cd2 C67 89.26(16) 2_767 .
O4 Cd2 C67 115.77(16) 2_756 .
O3 Cd2 C67 114.00(16) . .
O7 Cd2 C67 27.29(15) . .
O8 Cd2 C67 27.19(15) . .
O3 Cd2 C67 166.90(16) 2_756 .
C5 N1 C1 115.2(5) . .
C5 N1 Cd2 120.1(4) . 2_767
C1 N1 Cd2 124.1(3) . 2_767
C6 N2 C10 128.7(9) . .
C11 N3 C15 116.4(4) . .
C11 N3 Cd1 119.2(3) . .
C15 N3 Cd1 124.3(3) . .
C38 N4 C34 117.2(5) . .
C38 N4 Cd2 117.2(4) . .
C34 N4 Cd2 125.6(4) . .
C39 N5 C43 116.7(8) . .
C31 N7 C25 120.2(4) . .
C31 N7 C19 118.8(4) . .
C25 N7 C19 118.9(4) . .
C58 N8 C52 125.1(4) . .
C58 N8 C64 117.3(4) . .
C52 N8 C64 117.5(4) . .
C97 N9 C96 123.8(13) . .
C97 N9 C95 135.4(14) . .
C96 N9 C95 98.9(11) . .
C94 O1 Cd1 91.5(4) . .
C94 O2 Cd1 91.8(4) . .
C81 O3 Cd2 170.1(3) . .
C81 O3 Cd2 86.5(3) . 2_756
Cd2 O3 Cd2 102.61(13) . 2_756
C81 O4 Cd2 97.5(3) . 2_756
C80 O5 Cd1 165.4(3) . .
C80 O5 Cd1 86.8(3) . 2_666
Cd1 O5 Cd1 105.75(13) . 2_666
C80 O6 Cd1 97.1(3) . 2_666
C67 O7 Cd2 92.8(3) . .
C67 O8 Cd2 89.8(3) . .
O10 S1 O9 118.1(5) . .
O10 S1 C85 106.8(4) . .
O9 S1 C85 108.0(4) . .
O10 S1 C88 108.3(4) . .
O9 S1 C88 108.3(4) . .
C85 S1 C88 106.9(3) . .
O12 S2 O11 118.8(3) . .
O12 S2 C71 108.9(3) . .
O11 S2 C71 107.4(3) . .
O12 S2 C74 107.4(3) . .
O11 S2 C74 107.7(3) . .
C71 S2 C74 105.9(2) . .
N9 C97 O13 116.9(17) . .
N9 C97 H97 121.6 . .
O13 C97 H97 121.6 . .
N9 C96 H96A 109.5 . .
N9 C96 H96B 109.5 . .
H96A C96 H96B 109.5 . .
N9 C96 H96C 109.5 . .
H96A C96 H96C 109.5 . .
H96B C96 H96C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.349(7) .
C1 C2 1.365(8) .
C1 H1 0.9300 .
C2 C3 1.381(7) .
C2 H2 0.9300 .
C3 C4 1.385(8) .
C3 C16 1.475(7) .
C4 C5 1.366(8) .
C4 H4 0.9300 .
C5 N1 1.313(7) .
C5 H5 0.9300 .
C6 N2 1.324(14) .
C6 C7 1.442(13) .
C6 H6 0.9300 .
C7 C8 1.373(12) .
C7 H7 0.9300 .
C8 C9 1.386(12) .
C8 C22 1.495(9) .
C9 C10 1.445(13) .
C9 H9 0.9300 .
C10 N2 1.385(14) .
C10 H10 0.9300 .
C11 N3 1.326(6) .
C11 C12 1.374(7) .
C11 H11 0.9300 .
C12 C13 1.395(7) .
C12 H12 0.9300 .
C13 C14 1.371(7) .
C13 C28 1.478(6) .
C14 C15 1.371(7) .
C14 H14 0.9300 .
C15 N3 1.336(6) .
C15 H15 0.9300 .
C16 C17 1.380(8) .
C16 C21 1.394(7) .
C17 C18 1.399(8) .
C17 H17 0.9300 .
C18 C19 1.394(7) .
C18 H18 0.9300 .
C19 C20 1.368(8) .
C19 N7 1.427(7) .
C20 C21 1.368(8) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.380(10) .
C22 C27 1.379(10) .
C23 C24 1.370(8) .
C23 H23 0.9300 .
C24 C25 1.386(9) .
C24 H24 0.9300 .
C25 C26 1.392(8) .
C25 N7 1.424(6) .
C26 C27 1.369(8) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.373(7) .
C28 C33 1.380(7) .
C29 C30 1.382(7) .
C29 H29 0.9300 .
C30 C31 1.372(7) .
C30 H30 0.9300 .
C31 C32 1.376(7) .
C31 N7 1.424(6) .
C32 C33 1.379(7) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 N4 1.330(7) .
C34 C35 1.384(8) .
C34 H34 0.9300 .
C35 C36 1.374(7) .
C35 H35 0.9300 .
C36 C37 1.390(8) .
C36 C49 1.473(7) .
C37 C38 1.381(8) .
C37 H37 0.9300 .
C38 N4 1.307(7) .
C38 H38 0.9300 .
C39 N5 1.235(11) .
C39 C40 1.404(12) .
C39 H39 0.9300 .
C40 C41 1.319(10) .
C40 H40 0.9300 .
C41 C42 1.385(10) .
C41 C55 1.482(8) .
C42 C43 1.401(11) .
C42 H42 0.9300 .
C43 N5 1.371(11) .
C43 H43 0.9300 .
C44 N6 1.304(13) .
C44 C45 1.371(10) .
C44 H44B 0.9600 .
C45 C46 1.388(13) .
C45 H45B 0.9599 .
C46 C47 1.384(13) .
C46 C61 1.488(8) .
C47 C48 1.395(10) .
C47 H47B 0.9600 .
C48 N6 1.318(13) .
C48 H48B 0.9599 .
N6 Cd1 2.308(7) 2_655
C44' C45' 1.3900 .
C44' N6' 1.3900 .
C44' H44A 0.9598 .
C45' C46' 1.3900 .
C45' H45A 0.9600 .
C46' C47' 1.3900 .
C46' C61 1.494(10) .
C47' C48' 1.3900 .
C47' H47A 0.9601 .
C48' N6' 1.3900 .
C48' H48A 0.9601 .
N6' Cd1 2.337(10) 2_655
C49 C54 1.392(7) .
C49 C50 1.393(7) .
C50 C51 1.377(7) .
C50 H50 0.9300 .
C51 C52 1.398(7) .
C51 H51 0.9300 .
C52 C53 1.391(7) .
C52 N8 1.413(6) .
C53 C54 1.361(8) .
C53 H53 0.9300 .
C54 H54 0.9300 .
C55 C60 1.377(9) .
C55 C56 1.403(8) .
C56 C57 1.369(8) .
C56 H56 0.9300 .
C57 C58 1.384(8) .
C57 H57 0.9300 .
C58 C59 1.398(7) .
C58 N8 1.409(6) .
C59 C60 1.379(8) .
C59 H59 0.9300 .
C60 H60 0.9300 .
C61 C66 1.359(8) .
C61 C62 1.360(8) .
C62 C63 1.389(7) .
C62 H62 0.9300 .
C63 C64 1.359(7) .
C63 H63 0.9300 .
C64 C65 1.376(8) .
C64 N8 1.436(6) .
C65 C66 1.387(8) .
C65 H65 0.9300 .
C66 H66 0.9300 .
C67 O8 1.241(6) .
C67 O7 1.246(7) .
C67 C68 1.508(7) .
C67 Cd2 2.715(5) .
C68 C73 1.369(7) .
C68 C69 1.386(8) .
C69 C70 1.395(7) .
C69 H69 0.9300 .
C70 C71 1.385(8) .
C70 H70 0.9300 .
C71 C72 1.368(9) .
C71 S2 1.773(5) .
C72 C73 1.377(8) .
C72 H72 0.9300 .
C73 H73 0.9300 .
C74 C75 1.356(7) .
C74 C79 1.382(8) .
C74 S2 1.779(5) .
C75 C76 1.380(7) .
C75 H75 0.9300 .
C76 C77 1.374(7) .
C76 H76 0.9300 .
C77 C78 1.376(7) .
C77 C80 1.492(7) .
C78 C79 1.373(8) .
C78 H78 0.9300 .
C79 H79 0.9300 .
C80 O6 1.240(6) .
C80 O5 1.267(6) .
C81 O3 1.237(6) .
C81 O4 1.264(6) .
C81 C82 1.502(7) .
C82 C83 1.361(8) .
C82 C87 1.388(9) .
C83 C84 1.384(8) .
C83 H83 0.9300 .
C84 C85 1.377(9) .
C84 H84 0.9300 .
C85 C86 1.364(9) .
C85 S1 1.770(6) .
C86 C87 1.386(8) .
C86 H86 0.9300 .
C87 H87 0.9300 .
C88 C93 1.365(10) .
C88 C89 1.399(11) .
C88 S1 1.774(6) .
C89 C90 1.390(9) .
C89 H89 0.9300 .
C90 C91 1.376(9) .
C90 H90 0.9300 .
C91 C92 1.396(10) .
C91 C94 1.498(8) .
C92 C93 1.377(9) .
C92 H92 0.9300 .
C93 H93 0.9300 .
C94 O1 1.235(8) .
C94 O2 1.254(8) .
C94 Cd1 2.746(5) .
C95 N9 1.438(14) .
C95 H95A 0.9600 .
C95 H95B 0.9600 .
C95 H95C 0.9600 .
Cd1 N6 2.308(7) 2_655
Cd1 N3 2.330(4) .
Cd1 N6' 2.34(11) 2_655
Cd1 O5 2.340(4) .
Cd1 O6 2.351(4) 2_666
Cd1 O2 2.404(4) .
Cd1 O1 2.421(4) .
Cd1 O5 2.559(3) 2_666
Cd2 N4 2.310(4) .
Cd2 N1 2.331(4) 2_767
Cd2 O4 2.339(3) 2_756
Cd2 O3 2.351(4) .
Cd2 O7 2.352(4) .
Cd2 O8 2.419(4) .
Cd2 O3 2.588(3) 2_756
N1 Cd2 2.331(4) 2_767
N9 C97 1.284(14) .
N9 C96 1.431(14) .
O3 Cd2 2.588(3) 2_756
O4 Cd2 2.339(3) 2_756
O5 Cd1 2.559(3) 2_666
O6 Cd1 2.351(4) 2_666
O9 S1 1.427(8) .
O10 S1 1.417(9) .
O11 S2 1.429(5) .
O12 S2 1.406(6) .
C97 O13 1.292(17) .
C97 H97 0.9300 .
C96 H96A 0.9600 .
C96 H96B 0.9600 .
C96 H96C 0.9600 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 717 155 ' '
2 0.223 0.648 0.157 9 0 ' '
3 0.452 0.807 0.562 9 1 ' '
4 0.547 0.193 0.437 9 1 ' '
5 0.777 0.352 0.842 9 0 ' '
