#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/05/4510597.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_4510597
loop_
_publ_author_name
'Qin, Ling'
'Ju, Ze-Min'
'Wang, Zhong-Jie'
'Meng, Fan-Dian'
'Zheng, He-Gen'
'Chen, Jin-Xi'
_publ_section_title
;
 Interpenetrated Metal--Organic Framework with Selective Gas Adsorption
 and Luminescent Properties
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2742
_journal_paper_doi               10.1021/cg500269h
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C92 H74 Cd2 N8 O12'
_chemical_formula_sum            'C92 H74 Cd2 N8 O12'
_chemical_formula_weight         1708.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.8030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.1146(11)
_cell_length_b                   37.6435(19)
_cell_length_c                   28.2514(14)
_cell_measurement_reflns_used    10036
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.289
_cell_measurement_theta_min      2.215
_cell_volume                     21256.6(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            59725
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.452
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6992
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_platon_squeeze_details
;
;
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1029
_refine_ls_number_reflns         18710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0130P)²+0.0100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                10839
_reflns_number_total             18710
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg500269h_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4510597.cif.

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constra' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_Hall     ' -C 2yc'
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_database_code               4510597
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.32646(19) 0.17284(9) 0.25111(15) 0.0623(11) Uani 1 1 d .
H1 H 0.2962 0.1738 0.2688 0.075 Uiso 1 1 calc R
C2 C 0.34027(19) 0.14013(8) 0.23509(15) 0.0622(12) Uani 1 1 d .
H2 H 0.3193 0.1199 0.2419 0.075 Uiso 1 1 calc R
C3 C 0.38473(19) 0.13717(8) 0.20917(14) 0.0550(11) Uani 1 1 d .
C4 C 0.4134(2) 0.16843(8) 0.20055(14) 0.0613(12) Uani 1 1 d .
H4 H 0.4439 0.1682 0.1831 0.074 Uiso 1 1 calc R
C5 C 0.3965(2) 0.19995(9) 0.21800(14) 0.0612(12) Uani 1 1 d .
H5 H 0.4167 0.2206 0.2118 0.073 Uiso 1 1 calc R
C6 C 0.4043(2) 0.10210(8) 0.19409(14) 0.0542(10) Uani 1 1 d .
C7 C 0.3617(2) 0.07358(8) 0.18477(14) 0.0622(11) Uani 1 1 d .
H7 H 0.3191 0.0764 0.1871 0.075 Uiso 1 1 calc R
C8 C 0.3806(2) 0.04077(8) 0.17191(15) 0.0646(12) Uani 1 1 d .
H8 H 0.3503 0.0220 0.1651 0.078 Uiso 1 1 calc R
C9 C 0.4437(2) 0.03549(8) 0.16903(14) 0.0537(10) Uani 1 1 d .
C10 C 0.4873(2) 0.06442(8) 0.17884(14) 0.0610(11) Uani 1 1 d .
H10 H 0.5305 0.0615 0.1778 0.073 Uiso 1 1 calc R
C11 C 0.4673(2) 0.09702(8) 0.19000(14) 0.0592(11) Uani 1 1 d .
H11 H 0.4966 0.1162 0.1949 0.071 Uiso 1 1 calc R
C12 C 0.44230(19) -0.03053(8) 0.16945(14) 0.0547(11) Uani 1 1 d .
C13 C 0.42389(19) -0.03419(8) 0.21146(14) 0.0563(10) Uani 1 1 d .
H13 H 0.4243 -0.0145 0.2314 0.068 Uiso 1 1 calc R
C14 C 0.40484(19) -0.06677(8) 0.22431(14) 0.0569(10) Uani 1 1 d .
H14 H 0.3921 -0.0686 0.2528 0.068 Uiso 1 1 calc R
C15 C 0.40399(18) -0.09714(8) 0.19599(14) 0.0513(10) Uani 1 1 d .
C16 C 0.42212(19) -0.09309(8) 0.15390(14) 0.0586(11) Uani 1 1 d .
H16 H 0.4225 -0.1129 0.1343 0.070 Uiso 1 1 calc R
C17 C 0.43970(19) -0.06057(8) 0.13982(14) 0.0598(11) Uani 1 1 d .
H17 H 0.4499 -0.0585 0.1103 0.072 Uiso 1 1 calc R
C18 C 0.38784(18) -0.13236(8) 0.21300(13) 0.0486(10) Uani 1 1 d .
C19 C 0.34476(18) -0.13600(8) 0.24096(13) 0.0515(10) Uani 1 1 d .
H19 H 0.3239 -0.1161 0.2487 0.062 Uiso 1 1 calc R
C20 C 0.33317(18) -0.16893(8) 0.25703(13) 0.0521(10) Uani 1 1 d .
H20 H 0.3047 -0.1706 0.2761 0.063 Uiso 1 1 calc R
C21 C 0.40163(19) -0.19558(8) 0.22072(13) 0.0520(10) Uani 1 1 d .
H21 H 0.4223 -0.2160 0.2143 0.062 Uiso 1 1 calc R
C22 C 0.41586(19) -0.16360(8) 0.20228(13) 0.0546(10) Uani 1 1 d .
H22 H 0.4440 -0.1629 0.1828 0.065 Uiso 1 1 calc R
C23 C 0.5123(2) 0.00269(8) 0.12952(14) 0.0547(10) Uani 1 1 d .
C24 C 0.5698(2) -0.01682(9) 0.14464(15) 0.0663(12) Uani 1 1 d .
H24 H 0.5789 -0.0308 0.1732 0.080 Uiso 1 1 calc R
C25 C 0.6148(2) -0.01626(9) 0.11846(14) 0.0643(11) Uani 1 1 d .
H25 H 0.6534 -0.0300 0.1297 0.077 Uiso 1 1 calc R
C26 C 0.6040(2) 0.00402(8) 0.07624(14) 0.0533(10) Uani 1 1 d .
C27 C 0.5471(2) 0.02391(9) 0.06213(15) 0.0621(11) Uani 1 1 d .
H27 H 0.5389 0.0385 0.0343 0.074 Uiso 1 1 calc R
C28 C 0.5014(2) 0.02318(8) 0.08757(15) 0.0624(11) Uani 1 1 d .
H28 H 0.4626 0.0367 0.0761 0.075 Uiso 1 1 calc R
C29 C 0.6509(2) 0.00385(8) 0.04676(14) 0.0547(10) Uani 1 1 d .
C30 C 0.7152(2) -0.00932(8) 0.06587(16) 0.0679(12) Uani 1 1 d .
H30 H 0.7305 -0.0172 0.0988 0.081 Uiso 1 1 calc R
C31 C 0.7579(2) -0.01111(8) 0.03719(16) 0.0700(13) Uani 1 1 d .
H31 H 0.8009 -0.0202 0.0510 0.084 Uiso 1 1 calc R
C32 C 0.7369(2) 0.00042(9) -0.01096(15) 0.0604(11) Uani 1 1 d .
C33 C 0.6736(2) 0.01466(9) -0.03056(16) 0.0702(12) Uani 1 1 d .
H33 H 0.6590 0.0233 -0.0631 0.084 Uiso 1 1 calc R
C34 C 0.6322(2) 0.01599(9) -0.00175(16) 0.0679(12) Uani 1 1 d .
H34 H 0.5896 0.0255 -0.0157 0.082 Uiso 1 1 calc R
C35 C 0.7920(2) -0.03547(8) -0.05966(15) 0.0640(12) Uani 1 1 d .
C36 C 0.7536(2) -0.06436(8) -0.05758(15) 0.0671(12) Uani 1 1 d .
H36 H 0.7200 -0.0622 -0.0431 0.080 Uiso 1 1 calc R
C37 C 0.7643(2) -0.09625(9) -0.07667(15) 0.0713(13) Uani 1 1 d .
H37 H 0.7378 -0.1156 -0.0747 0.086 Uiso 1 1 calc R
C38 C 0.8135(2) -0.10057(8) -0.09887(16) 0.0652(12) Uani 1 1 d .
C39 C 0.8526(2) -0.07163(9) -0.09891(16) 0.0746(13) Uani 1 1 d .
H39 H 0.8871 -0.0737 -0.1126 0.090 Uiso 1 1 calc R
C40 C 0.8424(2) -0.03955(9) -0.07924(16) 0.0735(13) Uani 1 1 d .
H40 H 0.8703 -0.0205 -0.0794 0.088 Uiso 1 1 calc R
C41 C 0.8210(2) -0.13459(9) -0.12381(16) 0.0679(12) Uani 1 1 d .
C42 C 0.7933(2) -0.16623(8) -0.11594(15) 0.0716(13) Uani 1 1 d .
H42 H 0.7704 -0.1675 -0.0929 0.086 Uiso 1 1 calc R
C43 C 0.7996(2) -0.19617(9) -0.14232(16) 0.0715(13) Uani 1 1 d .
H43 H 0.7787 -0.2169 -0.1372 0.086 Uiso 1 1 calc R
C44 C 0.8569(2) -0.16669(10) -0.18383(17) 0.0810(15) Uani 1 1 d .
H44 H 0.8778 -0.1662 -0.2082 0.097 Uiso 1 1 calc R
C45 C 0.8525(2) -0.13552(9) -0.15994(17) 0.0819(15) Uani 1 1 d .
H45 H 0.8707 -0.1148 -0.1680 0.098 Uiso 1 1 calc R
C46 C 0.7873(2) 0.03024(8) -0.06609(16) 0.0621(12) Uani 1 1 d .
C47 C 0.7772(2) 0.03186(9) -0.11611(16) 0.0718(13) Uani 1 1 d .
H47 H 0.7657 0.0114 -0.1354 0.086 Uiso 1 1 calc R
C48 C 0.7839(2) 0.06406(9) -0.13876(15) 0.0706(12) Uani 1 1 d .
H48 H 0.7774 0.0647 -0.1729 0.085 Uiso 1 1 calc R
C49 C 0.8001(2) 0.09514(8) -0.11077(16) 0.0624(12) Uani 1 1 d .
C50 C 0.8069(2) 0.09339(9) -0.06170(15) 0.0712(13) Uani 1 1 d .
H50 H 0.8153 0.1141 -0.0427 0.085 Uiso 1 1 calc R
C51 C 0.8018(2) 0.06143(9) -0.03886(15) 0.0714(13) Uani 1 1 d .
H51 H 0.8083 0.0610 -0.0047 0.086 Uiso 1 1 calc R
C52 C 0.8080(2) 0.12881(9) -0.13536(14) 0.0606(11) Uani 1 1 d .
C53 C 0.8414(2) 0.13040(9) -0.16980(15) 0.0671(12) Uani 1 1 d .
H53 H 0.8595 0.1098 -0.1784 0.080 Uiso 1 1 calc R
C54 C 0.8482(2) 0.16240(9) -0.19178(15) 0.0635(12) Uani 1 1 d .
H54 H 0.8709 0.1627 -0.2151 0.076 Uiso 1 1 calc R
C55 C 0.7907(2) 0.19118(9) -0.14869(14) 0.0607(11) Uani 1 1 d .
H55 H 0.7715 0.2120 -0.1419 0.073 Uiso 1 1 calc R
C56 C 0.7830(2) 0.16051(9) -0.12447(14) 0.0638(12) Uani 1 1 d .
H56 H 0.7610 0.1612 -0.1008 0.077 Uiso 1 1 calc R
C57 C 0.29157(18) 0.28554(8) 0.18387(13) 0.0383(8) Uani 1 1 d .
C58 C 0.26694(17) 0.29636(7) 0.13024(12) 0.0392(8) Uani 1 1 d .
C59 C 0.30820(17) 0.31271(8) 0.10732(13) 0.0475(9) Uani 1 1 d .
H59 H 0.3515 0.3189 0.1264 0.057 Uiso 1 1 calc R
C60 C 0.28626(18) 0.31993(8) 0.05670(13) 0.0505(10) Uani 1 1 d .
H60 H 0.3147 0.3309 0.0420 0.061 Uiso 1 1 calc R
C61 C 0.22267(18) 0.31090(8) 0.02807(13) 0.0477(9) Uani 1 1 d .
C62 C 0.18051(18) 0.29519(8) 0.04982(13) 0.0532(10) Uani 1 1 d .
H62 H 0.1371 0.2893 0.0305 0.064 Uiso 1 1 calc R
C63 C 0.20247(17) 0.28816(8) 0.10046(13) 0.0485(9) Uani 1 1 d .
H63 H 0.1733 0.2777 0.1149 0.058 Uiso 1 1 calc R
C64 C 0.14434(19) 0.30459(10) -0.05394(14) 0.0527(10) Uani 1 1 d .
C65 C 0.14540(18) 0.27462(9) -0.08023(13) 0.0549(10) Uani 1 1 d .
H65 H 0.1858 0.2633 -0.0768 0.066 Uiso 1 1 calc R
C66 C 0.08630(18) 0.26082(9) -0.11214(13) 0.0538(10) Uani 1 1 d .
H66 H 0.0874 0.2404 -0.1303 0.065 Uiso 1 1 calc R
C67 C 0.02610(18) 0.27680(8) -0.11735(12) 0.0444(9) Uani 1 1 d .
C68 C 0.02615(19) 0.30752(9) -0.08985(14) 0.0614(11) Uani 1 1 d .
H68 H -0.0141 0.3188 -0.0925 0.074 Uiso 1 1 calc R
C69 C 0.0852(2) 0.32137(10) -0.05878(15) 0.0653(11) Uani 1 1 d .
H69 H 0.0849 0.3422 -0.0411 0.078 Uiso 1 1 calc R
C70 C -0.03904(19) 0.26253(9) -0.15169(13) 0.0461(9) Uani 1 1 d .
C71 C 0.20263(19) 0.21773(8) 0.31162(13) 0.0413(9) Uani 1 1 d .
C72 C 0.22692(16) 0.20602(7) 0.36453(12) 0.0385(8) Uani 1 1 d .
C73 C 0.28974(17) 0.21503(8) 0.39503(13) 0.0462(9) Uani 1 1 d .
H73 H 0.3185 0.2266 0.3813 0.055 Uiso 1 1 calc R
C74 C 0.31146(18) 0.20746(8) 0.44521(13) 0.0531(10) Uani 1 1 d .
H74 H 0.3541 0.2142 0.4650 0.064 Uiso 1 1 calc R
C75 C 0.26932(18) 0.18948(8) 0.46672(13) 0.0470(9) Uani 1 1 d .
C76 C 0.20646(17) 0.17920(8) 0.43642(13) 0.0513(10) Uani 1 1 d .
H76 H 0.1782 0.1668 0.4499 0.062 Uiso 1 1 calc R
C77 C 0.18564(17) 0.18737(8) 0.38575(13) 0.0479(9) Uani 1 1 d .
H77 H 0.1434 0.1803 0.3656 0.057 Uiso 1 1 calc R
C78 C 0.34716(19) 0.19358(10) 0.54869(13) 0.0506(9) Uani 1 1 d .
C79 C 0.40565(19) 0.17668(9) 0.55185(14) 0.0588(11) Uani 1 1 d .
H79 H 0.4054 0.1566 0.5327 0.071 Uiso 1 1 calc R
C80 C 0.46471(19) 0.18977(9) 0.58362(13) 0.0556(10) Uani 1 1 d .
H80 H 0.5046 0.1786 0.5852 0.067 Uiso 1 1 calc R
C81 C 0.46629(17) 0.21932(8) 0.61347(13) 0.0434(9) Uani 1 1 d .
C82 C 0.40633(18) 0.23511(9) 0.61029(13) 0.0526(10) Uani 1 1 d .
H82 H 0.4057 0.2543 0.6309 0.063 Uiso 1 1 calc R
C83 C 0.34677(18) 0.22281(9) 0.57675(13) 0.0538(10) Uani 1 1 d .
H83 H 0.3068 0.2345 0.5735 0.065 Uiso 1 1 calc R
C84 C 0.53040(19) 0.23295(9) 0.64787(14) 0.0474(9) Uani 1 1 d .
Cd1 Cd 0.341137(12) 0.256173(6) 0.280029(9) 0.04136(8) Uani 1 1 d .
Cd2 Cd 0.151439(12) 0.247664(5) 0.215988(9) 0.04110(8) Uani 1 1 d .
N1 N 0.35324(15) 0.20294(7) 0.24315(11) 0.0492(8) Uani 1 1 d .
N2 N 0.46546(16) 0.00245(7) 0.15634(11) 0.0625(9) Uani 1 1 d .
N3 N 0.36027(14) -0.19869(6) 0.24691(10) 0.0424(7) Uani 1 1 d .
N4 N 0.77935(17) -0.00144(7) -0.04192(12) 0.0678(10) Uani 1 1 d .
N5 N 0.83314(16) -0.19741(7) -0.17404(12) 0.0585(9) Uani 1 1 d .
N6 N 0.82391(15) 0.19252(7) -0.18097(11) 0.0514(8) Uani 1 1 d .
O1 O 0.35130(12) 0.28976(6) 0.20918(9) 0.0530(6) Uani 1 1 d .
O2 O 0.25060(11) 0.27088(5) 0.20260(8) 0.0452(6) Uani 1 1 d .
O3 O 0.20473(13) 0.31880(6) -0.02242(9) 0.0637(7) Uani 1 1 d .
O4 O -0.03733(12) 0.24073(6) -0.18450(10) 0.0658(7) Uani 1 1 d .
O5 O -0.09190(12) 0.27380(7) -0.14710(9) 0.0681(8) Uani 1 1 d .
O6 O 0.24293(11) 0.23291(5) 0.29312(8) 0.0480(6) Uani 1 1 d .
O7 O 0.14261(12) 0.21353(6) 0.28562(9) 0.0542(6) Uani 1 1 d .
O8 O 0.28580(13) 0.18063(6) 0.51637(9) 0.0622(7) Uani 1 1 d .
O9 O 0.53046(12) 0.25432(6) 0.68154(10) 0.0663(7) Uani 1 1 d .
O10 O 0.58386(12) 0.22222(7) 0.64242(9) 0.0661(7) Uani 1 1 d .
N7 N 0.6153(4) 0.10189(14) 0.5515(3) 0.161(3) Uani 1 1 d .
N8 N 0.4900(5) 0.2988(2) 0.4955(3) 0.229(4) Uani 1 1 d .
O11 O 0.5121(3) 0.09889(14) 0.5447(2) 0.202(3) Uani 1 1 d .
C88 C 0.5912(4) 0.11740(15) 0.6250(3) 0.175(3) Uani 1 1 d .
H88A H 0.6126 0.0983 0.6468 0.262 Uiso 1 1 d R
H88B H 0.5502 0.1235 0.6309 0.262 Uiso 1 1 d R
H88C H 0.6203 0.1377 0.6316 0.262 Uiso 1 1 d R
C86 C 0.6903(4) 0.10712(15) 0.5847(3) 0.204(4) Uani 1 1 d .
H86A H 0.7059 0.1300 0.5782 0.307 Uiso 1 1 d R
H86B H 0.7170 0.0889 0.5767 0.307 Uiso 1 1 d R
H86C H 0.6939 0.1055 0.6193 0.307 Uiso 1 1 d R
C85 C 0.6021(4) 0.08845(13) 0.5007(2) 0.178(4) Uani 1 1 d .
H85A H 0.6098 0.0633 0.5015 0.267 Uiso 1 1 d R
H85B H 0.6301 0.1000 0.4846 0.267 Uiso 1 1 d R
H85C H 0.5560 0.0933 0.4825 0.267 Uiso 1 1 d R
O12 O 0.4290(4) 0.34466(18) 0.5089(3) 0.295(4) Uani 1 1 d .
C87 C 0.5756(6) 0.1057(2) 0.5737(4) 0.148(3) Uani 1 1 d .
C91 C 0.4698(6) 0.3205(3) 0.5190(4) 0.226(5) Uani 1 1 d .
C90 C 0.5276(5) 0.2698(3) 0.5089(3) 0.273(6) Uani 1 1 d .
H90A H 0.5519 0.2708 0.5440 0.409 Uiso 1 1 calc R
H90B H 0.5585 0.2685 0.4904 0.409 Uiso 1 1 calc R
H90C H 0.4994 0.2491 0.5019 0.409 Uiso 1 1 calc R
C92 C 0.5020(5) 0.3182(2) 0.5776(4) 0.278(5) Uani 1 1 d .
H92A H 0.5400 0.3338 0.5884 0.417 Uiso 1 1 calc R
H92B H 0.5161 0.2943 0.5871 0.417 Uiso 1 1 calc R
H92C H 0.4696 0.3252 0.5931 0.417 Uiso 1 1 calc R
C89 C 0.4555(6) 0.2996(3) 0.4424(4) 0.382(9) Uani 1 1 d .
H89A H 0.4141 0.3122 0.4362 0.574 Uiso 1 1 d R
H89B H 0.4463 0.2752 0.4326 0.574 Uiso 1 1 d R
H89C H 0.4810 0.3101 0.4234 0.574 Uiso 1 1 d R
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'
Cd Cd -0.8075 1.2024 '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'
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 124.4(3) . .
N1 C1 H1 117.8 . .
C2 C1 H1 117.8 . .
C3 C2 C1 120.3(3) . .
C3 C2 H2 119.9 . .
C1 C2 H2 119.9 . .
C2 C3 C4 116.1(3) . .
C2 C3 C6 121.9(3) . .
C4 C3 C6 121.9(3) . .
C5 C4 C3 119.6(3) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N1 C5 C4 124.5(3) . .
N1 C5 H5 117.8 . .
C4 C5 H5 117.8 . .
C7 C6 C11 117.7(3) . .
C7 C6 C3 121.7(3) . .
C11 C6 C3 120.7(3) . .
C6 C7 C8 121.6(4) . .
C6 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C9 C8 C7 120.8(3) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C8 C9 C10 117.7(3) . .
C8 C9 N2 122.9(3) . .
C10 C9 N2 119.3(3) . .
C11 C10 C9 120.9(3) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C10 C11 C6 121.3(3) . .
C10 C11 H11 119.4 . .
C6 C11 H11 119.4 . .
C13 C12 C17 118.1(3) . .
C13 C12 N2 122.0(3) . .
C17 C12 N2 119.9(3) . .
C12 C13 C14 120.5(3) . .
C12 C13 H13 119.8 . .
C14 C13 H13 119.8 . .
C13 C14 C15 122.1(3) . .
C13 C14 H14 119.0 . .
C15 C14 H14 119.0 . .
C16 C15 C14 116.9(3) . .
C16 C15 C18 122.5(3) . .
C14 C15 C18 120.6(3) . .
C15 C16 C17 121.8(3) . .
C15 C16 H16 119.1 . .
C17 C16 H16 119.1 . .
C16 C17 C12 120.6(3) . .
C16 C17 H17 119.7 . .
C12 C17 H17 119.7 . .
C19 C18 C22 116.2(3) . .
C19 C18 C15 122.1(3) . .
C22 C18 C15 121.7(3) . .
C20 C19 C18 119.8(3) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
N3 C20 C19 123.8(3) . .
N3 C20 H20 118.1 . .
C19 C20 H20 118.1 . .
N3 C21 C22 123.5(3) . .
N3 C21 H21 118.2 . .
C22 C21 H21 118.2 . .
C21 C22 C18 119.6(3) . .
C21 C22 H22 120.2 . .
C18 C22 H22 120.2 . .
C24 C23 C28 117.3(3) . .
C24 C23 N2 122.0(3) . .
C28 C23 N2 120.7(4) . .
C23 C24 C25 121.4(3) . .
C23 C24 H24 119.3 . .
C25 C24 H24 119.3 . .
C26 C25 C24 121.7(4) . .
C26 C25 H25 119.2 . .
C24 C25 H25 119.2 . .
C27 C26 C25 116.4(3) . .
C27 C26 C29 121.5(3) . .
C25 C26 C29 122.1(4) . .
C26 C27 C28 122.5(4) . .
C26 C27 H27 118.8 . .
C28 C27 H27 118.8 . .
C23 C28 C27 120.8(4) . .
C23 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C34 C29 C30 116.0(3) . .
C34 C29 C26 121.9(4) . .
C30 C29 C26 122.1(4) . .
C29 C30 C31 121.9(4) . .
C29 C30 H30 119.1 . .
C31 C30 H30 119.1 . .
C32 C31 C30 120.2(4) . .
C32 C31 H31 119.9 . .
C30 C31 H31 119.9 . .
C31 C32 C33 119.2(4) . .
C31 C32 N4 121.7(4) . .
C33 C32 N4 119.1(4) . .
C34 C33 C32 119.7(4) . .
C34 C33 H33 120.2 . .
C32 C33 H33 120.2 . .
C33 C34 C29 123.0(4) . .
C33 C34 H34 118.5 . .
C29 C34 H34 118.5 . .
C40 C35 C36 118.7(3) . .
C40 C35 N4 120.2(3) . .
C36 C35 N4 121.0(3) . .
C37 C36 C35 120.4(4) . .
C37 C36 H36 119.8 . .
C35 C36 H36 119.8 . .
C36 C37 C38 121.7(3) . .
C36 C37 H37 119.1 . .
C38 C37 H37 119.1 . .
C39 C38 C37 116.7(3) . .
C39 C38 C41 121.7(4) . .
C37 C38 C41 121.5(3) . .
C38 C39 C40 121.7(4) . .
C38 C39 H39 119.2 . .
C40 C39 H39 119.2 . .
C35 C40 C39 120.7(3) . .
C35 C40 H40 119.7 . .
C39 C40 H40 119.7 . .
C42 C41 C45 115.2(3) . .
C42 C41 C38 123.4(4) . .
C45 C41 C38 121.2(3) . .
C41 C42 C43 120.0(4) . .
C41 C42 H42 120.0 . .
C43 C42 H42 120.0 . .
N5 C43 C42 124.5(4) . .
N5 C43 H43 117.8 . .
C42 C43 H43 117.8 . .
N5 C44 C45 123.6(4) . .
N5 C44 H44 118.2 . .
C45 C44 H44 118.2 . .
C44 C45 C41 120.6(4) . .
C44 C45 H45 119.7 . .
C41 C45 H45 119.7 . .
C47 C46 C51 118.2(3) . .
C47 C46 N4 122.5(3) . .
C51 C46 N4 119.2(4) . .
C46 C47 C48 120.6(3) . .
C46 C47 H47 119.7 . .
C48 C47 H47 119.7 . .
C49 C48 C47 120.7(4) . .
C49 C48 H48 119.6 . .
C47 C48 H48 119.6 . .
C50 C49 C48 117.9(3) . .
C50 C49 C52 122.2(3) . .
C48 C49 C52 119.8(4) . .
C49 C50 C51 121.5(3) . .
C49 C50 H50 119.3 . .
C51 C50 H50 119.3 . .
C46 C51 C50 121.0(4) . .
C46 C51 H51 119.5 . .
C50 C51 H51 119.5 . .
C53 C52 C56 116.2(3) . .
C53 C52 C49 122.0(3) . .
C56 C52 C49 121.8(3) . .
C52 C53 C54 120.5(3) . .
C52 C53 H53 119.8 . .
C54 C53 H53 119.8 . .
N6 C54 C53 122.6(3) . .
N6 C54 H54 118.7 . .
C53 C54 H54 118.7 . .
N6 C55 C56 123.3(3) . .
N6 C55 H55 118.3 . .
C56 C55 H55 118.3 . .
C55 C56 C52 119.9(4) . .
C55 C56 H56 120.0 . .
C52 C56 H56 120.0 . .
O1 C57 O2 120.9(3) . .
O1 C57 C58 120.4(3) . .
O2 C57 C58 118.6(3) . .
C63 C58 C59 117.3(3) . .
C63 C58 C57 120.6(3) . .
C59 C58 C57 122.0(3) . .
C60 C59 C58 121.3(3) . .
C60 C59 H59 119.3 . .
C58 C59 H59 119.3 . .
C61 C60 C59 120.1(3) . .
C61 C60 H60 120.0 . .
C59 C60 H60 120.0 . .
C62 C61 C60 119.9(3) . .
C62 C61 O3 123.6(3) . .
C60 C61 O3 116.5(3) . .
C61 C62 C63 119.9(3) . .
C61 C62 H62 120.0 . .
C63 C62 H62 120.0 . .
C62 C63 C58 121.5(3) . .
C62 C63 H63 119.2 . .
C58 C63 H63 119.2 . .
C65 C64 C69 120.4(4) . .
C65 C64 O3 119.5(4) . .
C69 C64 O3 120.1(3) . .
C64 C65 C66 119.9(4) . .
C64 C65 H65 120.0 . .
C66 C65 H65 120.0 . .
C67 C66 C65 121.0(3) . .
C67 C66 H66 119.5 . .
C65 C66 H66 119.5 . .
C66 C67 C68 118.1(3) . .
C66 C67 C70 122.4(3) . .
C68 C67 C70 119.5(3) . .
C69 C68 C67 120.5(4) . .
C69 C68 H68 119.7 . .
C67 C68 H68 119.7 . .
C64 C69 C68 120.0(3) . .
C64 C69 H69 120.0 . .
C68 C69 H69 120.0 . .
O5 C70 O4 123.1(4) . .
O5 C70 C67 118.5(3) . .
O4 C70 C67 118.4(3) . .
O5 C70 Cd1 60.13(19) . 8_455
O4 C70 Cd1 63.13(19) . 8_455
C67 C70 Cd1 173.4(2) . 8_455
O7 C71 O6 120.1(3) . .
O7 C71 C72 120.6(3) . .
O6 C71 C72 119.3(3) . .
C73 C72 C77 117.8(3) . .
C73 C72 C71 120.7(3) . .
C77 C72 C71 121.4(3) . .
C72 C73 C74 122.1(3) . .
C72 C73 H73 118.9 . .
C74 C73 H73 118.9 . .
C73 C74 C75 120.0(3) . .
C73 C74 H74 120.0 . .
C75 C74 H74 120.0 . .
O8 C75 C76 116.2(3) . .
O8 C75 C74 124.9(3) . .
C76 C75 C74 118.9(3) . .
C75 C76 C77 119.8(3) . .
C75 C76 H76 120.1 . .
C77 C76 H76 120.1 . .
C76 C77 C72 121.3(3) . .
C76 C77 H77 119.3 . .
C72 C77 H77 119.3 . .
C83 C78 C79 121.0(4) . .
C83 C78 O8 118.8(3) . .
C79 C78 O8 120.3(3) . .
C78 C79 C80 119.2(3) . .
C78 C79 H79 120.4 . .
C80 C79 H79 120.4 . .
C79 C80 C81 121.6(3) . .
C79 C80 H80 119.2 . .
C81 C80 H80 119.2 . .
C82 C81 C80 117.7(3) . .
C82 C81 C84 121.4(3) . .
C80 C81 C84 120.9(3) . .
C81 C82 C83 120.9(3) . .
C81 C82 H82 119.6 . .
C83 C82 H82 119.6 . .
C78 C83 C82 119.6(3) . .
C78 C83 H83 120.2 . .
C82 C83 H83 120.2 . .
O9 C84 O10 121.5(4) . .
O9 C84 C81 120.0(3) . .
O10 C84 C81 118.5(3) . .
O9 C84 Cd2 61.5(2) . 8_556
O10 C84 Cd2 60.15(19) . 8_556
C81 C84 Cd2 174.8(2) . 8_556
N6 Cd1 N1 176.10(11) 8_456 .
N6 Cd1 O5 97.19(10) 8_456 8_556
N1 Cd1 O5 81.80(10) . 8_556
N6 Cd1 O6 87.41(9) 8_456 .
N1 Cd1 O6 88.82(9) . .
O5 Cd1 O6 89.75(8) 8_556 .
N6 Cd1 O1 91.55(9) 8_456 .
N1 Cd1 O1 91.59(9) . .
O5 Cd1 O1 140.73(8) 8_556 .
O6 Cd1 O1 128.98(8) . .
N6 Cd1 O4 94.05(9) 8_456 8_556
N1 Cd1 O4 88.40(9) . 8_556
O5 Cd1 O4 54.02(8) 8_556 8_556
O6 Cd1 O4 143.67(8) . 8_556
O1 Cd1 O4 87.31(8) . 8_556
N6 Cd1 O2 92.25(9) 8_456 .
N1 Cd1 O2 87.78(9) . .
O5 Cd1 O2 162.41(8) 8_556 .
O6 Cd1 O2 75.84(7) . .
O1 Cd1 O2 53.21(7) . .
O4 Cd1 O2 140.17(8) 8_556 .
N6 Cd1 C70 97.53(10) 8_456 8_556
N1 Cd1 C70 83.29(10) . 8_556
O5 Cd1 C70 26.92(8) 8_556 8_556
O6 Cd1 C70 116.67(10) . 8_556
O1 Cd1 C70 114.03(10) . 8_556
O4 Cd1 C70 27.15(8) 8_556 8_556
O2 Cd1 C70 164.33(9) . 8_556
N5 Cd2 N3 174.59(11) 5_655 4
N5 Cd2 O10 94.91(10) 5_655 8_455
N3 Cd2 O10 81.94(9) 4 8_455
N5 Cd2 O7 92.46(9) 5_655 .
N3 Cd2 O7 92.74(8) 4 .
O10 Cd2 O7 141.36(8) 8_455 .
N5 Cd2 O2 86.74(9) 5_655 .
N3 Cd2 O2 88.85(8) 4 .
O10 Cd2 O2 89.82(8) 8_455 .
O7 Cd2 O2 128.49(8) . .
N5 Cd2 O9 94.21(10) 5_655 8_455
N3 Cd2 O9 87.50(9) 4 8_455
O10 Cd2 O9 53.83(8) 8_455 8_455
O7 Cd2 O9 87.85(8) . 8_455
O2 Cd2 O9 143.62(8) . 8_455
N5 Cd2 O6 93.96(9) 5_655 .
N3 Cd2 O6 87.95(8) 4 .
O10 Cd2 O6 162.25(8) 8_455 .
O7 Cd2 O6 53.29(7) . .
O2 Cd2 O6 75.36(7) . .
O9 Cd2 O6 140.56(8) 8_455 .
N5 Cd2 C84 96.37(10) 5_655 8_455
N3 Cd2 C84 82.84(10) 4 8_455
O10 Cd2 C84 27.03(8) 8_455 8_455
O7 Cd2 C84 114.42(10) . 8_455
O2 Cd2 C84 116.85(10) . 8_455
O9 Cd2 C84 26.85(8) 8_455 8_455
O6 Cd2 C84 164.38(9) . 8_455
C1 N1 C5 115.1(3) . .
C1 N1 Cd1 123.6(2) . .
C5 N1 Cd1 120.6(2) . .
C9 N2 C23 117.9(3) . .
C9 N2 C12 122.3(2) . .
C23 N2 C12 119.9(3) . .
C21 N3 C20 117.0(3) . .
C21 N3 Cd2 121.1(2) . 4_545
C20 N3 Cd2 121.3(2) . 4_545
C46 N4 C35 121.5(3) . .
C46 N4 C32 116.5(3) . .
C35 N4 C32 118.6(3) . .
C43 N5 C44 115.9(3) . .
C43 N5 Cd2 125.2(2) . 5_655
C44 N5 Cd2 118.8(3) . 5_655
C55 N6 C54 117.4(3) . .
C55 N6 Cd1 124.2(2) . 8
C54 N6 Cd1 118.4(2) . 8
C57 O1 Cd1 93.7(2) . .
C57 O2 Cd2 164.1(2) . .
C57 O2 Cd1 91.71(19) . .
Cd2 O2 Cd1 104.15(8) . .
C61 O3 C64 117.5(3) . .
C70 O4 Cd1 89.7(2) . 8_455
C70 O5 Cd1 92.9(2) . 8_455
C71 O6 Cd1 163.8(2) . .
C71 O6 Cd2 91.6(2) . .
Cd1 O6 Cd2 104.65(8) . .
C71 O7 Cd2 94.7(2) . .
C75 O8 C78 117.1(3) . .
C84 O9 Cd2 91.6(2) . 8_556
C84 O10 Cd2 92.8(2) . 8_556
C87 N7 C85 127.5(11) . .
C87 N7 C86 114.2(11) . .
C85 N7 C86 117.7(8) . .
C91 N8 C90 132.7(12) . .
C91 N8 C89 114.1(11) . .
C90 N8 C89 111.5(9) . .
C87 C88 H88A 108.8 . .
C87 C88 H88B 108.6 . .
H88A C88 H88B 109.5 . .
C87 C88 H88C 111.0 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
N7 C86 H86A 109.9 . .
N7 C86 H86B 109.0 . .
H86A C86 H86B 109.5 . .
N7 C86 H86C 109.5 . .
H86A C86 H86C 109.5 . .
H86B C86 H86C 109.5 . .
N7 C85 H85A 110.0 . .
N7 C85 H85B 111.0 . .
H85A C85 H85B 109.5 . .
N7 C85 H85C 107.4 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
N7 C87 O11 112.4(11) . .
N7 C87 C88 125.9(12) . .
O11 C87 C88 121.8(10) . .
N8 C91 O12 135.9(13) . .
N8 C91 C92 115.4(10) . .
O12 C91 C92 108.7(11) . .
N8 C90 H90A 109.5 . .
N8 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
N8 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C91 C92 H92A 109.5 . .
C91 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C91 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
N8 C89 H89A 108.9 . .
N8 C89 H89B 105.6 . .
H89A C89 H89B 109.5 . .
N8 C89 H89C 113.8 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 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 1.318(4) .
C1 C2 1.375(4) .
C1 H1 0.9300 .
C2 C3 1.369(4) .
C2 H2 0.9300 .
C3 C4 1.380(4) .
C3 C6 1.486(4) .
C4 C5 1.375(4) .
C4 H4 0.9300 .
C5 N1 1.331(4) .
C5 H5 0.9300 .
C6 C7 1.370(4) .
C6 C11 1.385(5) .
C7 C8 1.382(4) .
C7 H7 0.9300 .
C8 C9 1.374(5) .
C8 H8 0.9300 .
C9 C10 1.395(4) .
C9 N2 1.412(4) .
C10 C11 1.367(4) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C12 C13 1.370(4) .
C12 C17 1.398(4) .
C12 N2 1.426(4) .
C13 C14 1.376(4) .
C13 H13 0.9300 .
C14 C15 1.392(4) .
C14 H14 0.9300 .
C15 C16 1.370(4) .
C15 C18 1.487(4) .
C16 C17 1.375(4) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.390(4) .
C18 C22 1.393(4) .
C19 C20 1.369(4) .
C19 H19 0.9300 .
C20 N3 1.330(4) .
C20 H20 0.9300 .
C21 N3 1.319(4) .
C21 C22 1.383(4) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.365(5) .
C23 C28 1.370(4) .
C23 N2 1.426(4) .
C24 C25 1.379(4) .
C24 H24 0.9300 .
C25 C26 1.372(4) .
C25 H25 0.9300 .
C26 C27 1.361(5) .
C26 C29 1.485(4) .
C27 C28 1.378(4) .
C27 H27 0.9300 .
C28 H28 0.9300 .
C29 C34 1.376(5) .
C29 C30 1.382(5) .
C30 C31 1.394(5) .
C30 H30 0.9300 .
C31 C32 1.359(5) .
C31 H31 0.9300 .
C32 C33 1.380(5) .
C32 N4 1.442(4) .
C33 C34 1.373(4) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35 C40 1.357(4) .
C35 C36 1.369(4) .
C35 N4 1.432(4) .
C36 C37 1.364(4) .
C36 H36 0.9300 .
C37 C38 1.385(4) .
C37 H37 0.9300 .
C38 C39 1.368(4) .
C38 C41 1.494(4) .
C39 C40 1.375(4) .
C39 H39 0.9300 .
C40 H40 0.9300 .
C41 C42 1.376(4) .
C41 C45 1.387(5) .
C42 C43 1.381(4) .
C42 H42 0.9300 .
C43 N5 1.309(4) .
C43 H43 0.9300 .
C44 N5 1.325(4) .
C44 C45 1.372(4) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 C47 1.361(5) .
C46 C51 1.383(4) .
C46 N4 1.411(4) .
C47 C48 1.399(4) .
C47 H47 0.9300 .
C48 C49 1.392(4) .
C48 H48 0.9300 .
C49 C50 1.348(5) .
C49 C52 1.480(4) .
C50 C51 1.386(4) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 C53 1.375(4) .
C52 C56 1.379(4) .
C53 C54 1.384(4) .
C53 H53 0.9300 .
C54 N6 1.320(4) .
C54 H54 0.9300 .
C55 N6 1.319(4) .
C55 C56 1.378(4) .
C55 H55 0.9300 .
C56 H56 0.9300 .
C57 O1 1.243(4) .
C57 O2 1.276(3) .
C57 C58 1.491(4) .
C58 C63 1.385(4) .
C58 C59 1.386(4) .
C59 C60 1.381(4) .
C59 H59 0.9300 .
C60 C61 1.368(4) .
C60 H60 0.9300 .
C61 C62 1.368(4) .
C61 O3 1.385(4) .
C62 C63 1.380(4) .
C62 H62 0.9300 .
C63 H63 0.9300 .
C64 C65 1.355(4) .
C64 C69 1.366(5) .
C64 O3 1.405(4) .
C65 C66 1.384(4) .
C65 H65 0.9300 .
C66 C67 1.370(4) .
C66 H66 0.9300 .
C67 C68 1.393(4) .
C67 C70 1.504(5) .
C68 C69 1.376(5) .
C68 H68 0.9300 .
C69 H69 0.9300 .
C70 O5 1.239(4) .
C70 O4 1.247(4) .
C70 Cd1 2.733(4) 8_455
C71 O7 1.253(4) .
C71 O6 1.269(4) .
C71 C72 1.482(4) .
C72 C73 1.371(4) .
C72 C77 1.396(4) .
C73 C74 1.372(4) .
C73 H73 0.9300 .
C74 C75 1.403(4) .
C74 H74 0.9300 .
C75 O8 1.373(4) .
C75 C76 1.383(4) .
C76 C77 1.390(4) .
C76 H76 0.9300 .
C77 H77 0.9300 .
C78 C83 1.358(4) .
C78 C79 1.366(4) .
C78 O8 1.410(4) .
C79 C80 1.372(5) .
C79 H79 0.9300 .
C80 C81 1.390(4) .
C80 H80 0.9300 .
C81 C82 1.375(4) .
C81 C84 1.481(5) .
C82 C83 1.388(4) .
C82 H82 0.9300 .
C83 H83 0.9300 .
C84 O9 1.246(4) .
C84 O10 1.254(4) .
C84 Cd2 2.756(4) 8_556
Cd1 N6 2.310(3) 8_456
Cd1 N1 2.310(3) .
Cd1 O5 2.374(2) 8_556
Cd1 O6 2.387(2) .
Cd1 O1 2.435(2) .
Cd1 O4 2.438(2) 8_556
Cd1 O2 2.460(2) .
Cd1 C70 2.733(4) 8_556
Cd2 N5 2.310(3) 5_655
Cd2 N3 2.325(2) 4
Cd2 O10 2.394(2) 8_455
Cd2 O7 2.407(2) .
Cd2 O2 2.409(2) .
Cd2 O9 2.424(2) 8_455
Cd2 O6 2.465(2) .
Cd2 C84 2.756(4) 8_455
N3 Cd2 2.325(2) 4_545
N5 Cd2 2.310(3) 5_655
N6 Cd1 2.310(3) 8
O4 Cd1 2.438(2) 8_455
O5 Cd1 2.374(2) 8_455
O9 Cd2 2.424(2) 8_556
O10 Cd2 2.394(2) 8_556
N7 C87 1.207(8) .
N7 C85 1.460(8) .
N7 C86 1.572(10) .
N8 C91 1.215(10) .
N8 C90 1.331(9) .
N8 C89 1.441(11) .
O11 C87 1.352(11) .
C88 C87 1.447(10) .
C88 H88A 0.9600 .
C88 H88B 0.9600 .
C88 H88C 0.9600 .
C86 H86A 0.9600 .
C86 H86B 0.9600 .
C86 H86C 0.9600 .
C85 H85A 0.9600 .
C85 H85B 0.9600 .
C85 H85C 0.9600 .
O12 C91 1.221(10) .
C91 C92 1.576(12) .
C90 H90A 0.9600 .
C90 H90B 0.9600 .
C90 H90C 0.9600 .
C92 H92A 0.9600 .
C92 H92B 0.9600 .
C92 H92C 0.9600 .
C89 H89A 0.9600 .
C89 H89B 0.9600 .
C89 H89C 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 -0.002 3655 708 ' '
2 0.833 0.217 -0.021 14 1 ' '
3 0.667 0.283 0.021 14 2 ' '
4 0.500 0.500 0.015 3655 708 ' '
5 0.333 0.717 -0.021 14 1 ' '
6 0.167 0.783 0.021 14 2 ' '
7 0.181 0.220 0.029 10 1 ' '
8 0.681 0.720 0.029 10 1 ' '
9 0.333 0.283 0.479 14 1 ' '
10 0.833 0.783 0.479 14 1 ' '
11 0.819 0.220 0.471 9 1 ' '
12 0.319 0.720 0.471 9 1 ' '
13 0.167 0.217 0.521 14 1 ' '
14 0.667 0.717 0.521 14 1 ' '
15 0.681 0.280 0.529 9 0 ' '
16 0.181 0.780 0.529 9 0 ' '
17 0.319 0.280 0.971 8 1 ' '
18 0.819 0.780 0.971 8 1 ' '
