#------------------------------------------------------------------------------
#$Date: 2017-01-04 06:04:30 +0200 (Wed, 04 Jan 2017) $
#$Revision: 189804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/93/7119312.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_7119312
loop_
_publ_author_name
'Wang, Ying'
'Jia, Wei'
'Chen, Ran'
'Zhao, Xiao-Jun'
'Wang, Zhong-Liang'
_publ_section_title
;
 Guest-induced SC-SC transformation within the first K/Cd heterodimetallic
 triazole complex: a luminescent sensor for high-explosives and cyano
 molecules.
;
_journal_issue                   3
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              636
_journal_page_last               639
_journal_paper_doi               10.1039/c6cc09566f
_journal_volume                  53
_journal_year                    2017
_chemical_formula_sum            'C244 H171 Cd8 N88 O28'
_chemical_formula_weight         5682.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-23 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 111.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   20.477(4)
_cell_length_b                   23.839(5)
_cell_length_c                   17.521(4)
_cell_measurement_reflns_used    10303
_cell_measurement_temperature    113.1500
_cell_measurement_theta_max      27.8545
_cell_measurement_theta_min      1.7085
_cell_volume                     7979(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Saturn70 (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0833
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32837
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2859
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.910
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -10(10)
_refine_ls_extinction_coef       0.00175(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         13869
_refine_ls_number_restraints     139
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.1001
_refine_ls_shift/su_max          0.101
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1947P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2656
_refine_ls_wR_factor_ref         0.2835
_reflns_number_gt                9908
_reflns_number_total             13869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc09566f2.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/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7119312
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Cd1 Cd 0.24266(2) 0.340099(17) 0.25807(3) 0.06955(12) Uani 1 1 d . . .
Cd2 Cd 1.00021(2) 0.07938(2) 0.75185(3) 0.08216(14) Uani 1 1 d . . .
C68 C 0.4908(2) 0.0723(2) 0.7764(3) 0.0462(13) Uani 1 1 d . . .
C67 C 0.4485(2) 0.11371(16) 0.6350(2) 0.0331(5) Uani 1 1 d U . .
N13 N 0.2409(2) 0.17785(19) 0.3877(3) 0.0575(14) Uani 1 1 d . . .
C66 C 0.5409(2) 0.0457(2) 0.8520(3) 0.0466(13) Uani 1 1 d . . .
C65 C 0.9219(3) 0.1624(3) 0.5999(3) 0.0702(17) Uani 1 1 d . . .
H65 H 0.9037 0.1316 0.5663 0.084 Uiso 1 1 calc R . .
C64 C 0.3534(2) 0.1692(2) 0.4999(3) 0.0434(13) Uani 1 1 d . . .
N12 N 0.30481(19) 0.19718(15) 0.4324(2) 0.0398(10) Uani 1 1 d . . .
C63 C 0.2146(3) 0.2158(2) 0.3339(3) 0.0549(15) Uani 1 1 d . . .
H63 H 0.1707 0.2115 0.2933 0.066 Uiso 1 1 calc R . .
N2 N 0.8818(2) 0.0536(3) 0.7065(3) 0.0910(18) Uani 1 1 d . . .
C62 C 0.3127(3) 0.2476(2) 0.4086(3) 0.0556(5) Uani 1 1 d U . .
H62 H 0.3511 0.2708 0.4330 0.067 Uiso 1 1 calc R . .
C61 C 0.7061(3) 0.0611(3) 0.6952(3) 0.0600(17) Uani 1 1 d . . .
C60 C 0.8347(3) 0.0724(3) 0.7341(3) 0.0678(17) Uani 1 1 d . . .
H60 H 0.8431 0.0976 0.7772 0.081 Uiso 1 1 calc R . .
N3 N 0.7711(3) 0.0495(2) 0.6898(3) 0.0668(15) Uani 1 1 d . . .
N11 N 0.2523(2) 0.2613(2) 0.3384(3) 0.0705(16) Uani 1 1 d . . .
C59 C 0.4199(3) 0.1899(3) 0.5371(3) 0.0627(16) Uani 1 1 d . . .
H59 H 0.4329 0.2223 0.5166 0.075 Uiso 1 1 calc R . .
C58 C 0.6356(3) 0.1000(3) 0.7633(3) 0.0629(17) Uani 1 1 d . . .
H58 H 0.6309 0.1200 0.8067 0.076 Uiso 1 1 calc R . .
O3W O 0.3225(2) 0.3890(2) 0.3656(3) 0.0968(17) Uani 1 1 d . . .
C57 C 0.5734(2) 0.0784(2) 0.7034(3) 0.0476(13) Uani 1 1 d . . .
N20 N 0.9686(4) 0.1648(3) 0.6782(4) 0.1010(6) Uani 1 1 d U . .
C56 C 0.7005(3) 0.0939(3) 0.7622(4) 0.074(2) Uani 1 1 d . . .
H56 H 0.7395 0.1098 0.8020 0.088 Uiso 1 1 calc R . .
C55 C 0.4679(3) 0.1639(2) 0.6042(3) 0.0642(17) Uani 1 1 d . . .
H55 H 0.5124 0.1789 0.6291 0.077 Uiso 1 1 calc R . .
C54 C 0.3363(3) 0.12081(19) 0.5321(3) 0.0535(16) Uani 1 1 d . . .
H54 H 0.2915 0.1061 0.5077 0.064 Uiso 1 1 calc R . .
C53 C 0.3833(3) 0.09340(19) 0.5992(3) 0.0507(15) Uani 1 1 d . . .
H53 H 0.3698 0.0611 0.6194 0.061 Uiso 1 1 calc R . .
C52 C 0.5811(3) 0.0517(3) 0.6417(4) 0.0688(19) Uani 1 1 d . . .
H52 H 0.5413 0.0378 0.6010 0.083 Uiso 1 1 calc R . .
O2W O 0.1638(3) 0.2916(2) 0.1467(4) 0.125(2) Uani 1 1 d . . .
C51 C 0.6423(4) 0.0435(3) 0.6343(4) 0.086(2) Uani 1 1 d . . .
H51 H 0.6437 0.0255 0.5877 0.103 Uiso 1 1 calc R . .
C50 C 0.4216(2) 0.08701(19) 0.7856(3) 0.0400(12) Uani 1 1 d . . .
C49 C 0.5046(2) 0.08751(15) 0.7121(2) 0.0328(10) Uani 1 1 d . . .
C48 C 0.4024(3) 0.1382(2) 0.8030(4) 0.0658(18) Uani 1 1 d . . .
H48 H 0.4344 0.1670 0.8083 0.079 Uiso 1 1 calc R . .
C47 C 0.3706(3) 0.0438(2) 0.7706(3) 0.0561(16) Uani 1 1 d . . .
H47 H 0.3805 0.0076 0.7581 0.067 Uiso 1 1 calc R . .
N4 N 0.7775(3) 0.0171(3) 0.6312(4) 0.0923(19) Uani 1 1 d . . .
O1W O 0.98336(5) 0.13340(5) 0.85702(6) 0.156(3) Uani 1 1 d . . .
C40 C 0.87541(5) 0.39033(5) 0.31754(6) 0.1018(6) Uani 0.50 1 d PRU . .
H40 H 0.8539 0.4103 0.3477 0.122 Uiso 0.50 1 calc PR . .
C33 C 0.73431(5) 0.32694(5) 0.29667(6) 0.0615(16) Uani 1 1 d R A .
N21 N 0.90983(5) 0.21841(5) 0.58504(6) 0.056(3) Uani 0.50 1 d PR H .
C31 C 0.34241(5) 0.15290(5) 0.81358(6) 0.0792(19) Uani 1 1 d R . .
H31 H 0.3342 0.1883 0.8306 0.095 Uiso 1 1 calc R . .
C30 C 0.30772(5) 0.05596(5) 0.77491(6) 0.073(2) Uani 1 1 d R . .
H30 H 0.2739 0.0279 0.7633 0.088 Uiso 1 1 calc R . .
N22 N 0.94889(5) 0.25389(5) 0.64876(6) 0.073(3) Uani 0.50 1 d PR . .
C27 C 0.84538(5) 0.01968(5) 0.64423(6) 0.105(3) Uani 1 1 d R . .
H27 H 0.8660 -0.0002 0.6131 0.125 Uiso 1 1 calc R . .
C26 C 0.55281(5) 0.06920(5) 0.93043(6) 0.0544(6) Uani 0.50 1 d PRU . .
H26 H 0.5337 0.1039 0.9350 0.065 Uiso 0.50 1 calc PR . .
C25 C 0.29221(5) 0.10726(5) 0.79535(6) 0.0513(14) Uani 1 1 d R . .
C22 C 0.61822(5) -0.02953(5) 0.91777(6) 0.0879(6) Uani 1 1 d RU . .
H22 H 0.6337 -0.0657 0.9138 0.105 Uiso 1 1 calc R . .
C21 C 0.63676(5) -0.00486(5) 0.99193(6) 0.0417(11) Uani 1 1 d R . .
N5 N 0.68430(5) -0.03089(5) 1.06430(6) 0.0435(11) Uani 1 1 d R . .
C20 C 0.59343(5) 0.03987(5) 1.00063(6) 0.1318(11) Uani 1 1 d RU . .
H20 H 0.5923 0.0492 1.0517 0.158 Uiso 1 1 calc R . .
C19 C 0.66964(5) -0.06997(5) 1.10929(6) 0.0489(5) Uani 1 1 d RU . .
H19 H 0.6253 -0.0839 1.1015 0.059 Uiso 1 1 calc R . .
N7 N 0.75322(5) -0.01944(5) 1.09229(6) 0.0680(13) Uani 1 1 d R . .
N6 N 0.72782(5) -0.08564(5) 1.16632(6) 0.0544(12) Uani 1 1 d R . .
C18 C 0.78020(5) -0.05068(5) 1.15644(6) 0.0612(17) Uani 1 1 d R . .
H18 H 0.8270 -0.0503 1.1909 0.073 Uiso 1 1 calc R . .
C17 C 0.76310(5) 0.35630(5) 0.24440(6) 0.069(2) Uani 1 1 d R . .
C8 C 0.83755(5) 0.36474(5) 0.26320(6) 0.0736(19) Uani 1 1 d RU . .
C7 C 0.86529(5) 0.35736(5) 0.19614(6) 0.0545(6) Uani 0.50 1 d PRU . .
H7 H 0.8347 0.3506 0.1430 0.065 Uiso 0.50 1 calc PR . .
C6 C 0.95123(5) 0.39610(5) 0.34591(6) 0.084(3) Uani 0.50 1 d PRU . .
H6 H 0.9791 0.4110 0.3962 0.101 Uiso 0.50 1 calc PR . .
C5 C 0.93672(5) 0.36047(5) 0.21268(6) 0.0394(6) Uani 0.50 1 d PRU . .
H5 H 0.9562 0.3519 0.1737 0.047 Uiso 0.50 1 calc PR . .
C4 C 0.97531(5) 0.37651(5) 0.28801(6) 0.097(2) Uani 1 1 d RU . .
N14 N 1.05231(5) 0.38528(5) 0.30511(6) 0.085(2) Uani 1 1 d R . .
C3 C 1.08642(5) 0.35653(5) 0.26653(6) 0.094(2) Uani 1 1 d R . .
H3 H 1.0680 0.3299 0.2257 0.112 Uiso 1 1 calc R . .
N16 N 1.09188(5) 0.41525(5) 0.36100(6) 0.090(2) Uani 1 1 d R . .
N15 N 1.15225(5) 0.37378(5) 0.29845(6) 0.0873(19) Uani 1 1 d R . .
C2 C 1.15699(5) 0.41103(5) 0.35823(6) 0.089(3) Uani 1 1 d R . .
H2 H 1.1969 0.4300 0.3910 0.107 Uiso 1 1 calc R . .
C1 C 0.98241(5) 0.21440(5) 0.70587(6) 0.117(7) Uani 0.50 1 d PRU . .
H1 H 1.0120 0.2228 0.7589 0.140 Uiso 0.50 1 calc PR . .
O1 O 0.33508(5) 0.49984(5) 0.36239(6) 0.107(2) Uani 1 1 d R . .
O2 O 0.34966(5) 0.57639(5) 0.43566(6) 0.222(6) Uani 1 1 d R . .
N1 N 0.31954(5) 0.52836(5) 0.41795(6) 0.115(3) Uani 1 1 d R . .
O3 O 0.26809(5) 0.50936(5) 0.43538(6) 0.145(3) Uani 1 1 d R . .
C1A C 0.61234(5) 0.29702(5) 0.19616(6) 0.116(6) Uani 0.50 1 d PRU A 2
H1AA H 0.6180 0.3200 0.1532 0.139 Uiso 0.50 1 calc PR B 2
H1AB H 0.6278 0.2594 0.1902 0.139 Uiso 0.50 1 calc PR C 2
C1B C 0.55162(5) 0.31557(5) 0.31682(6) 0.1302(6) Uani 0.50 1 d PRU A 2
H1B H 0.5336 0.3216 0.3579 0.156 Uiso 0.50 1 calc PR D 2
C1C C 0.62471(5) 0.31911(5) 0.33181(6) 0.100(5) Uani 0.50 1 d PR A 2
H1C H 0.6528 0.3204 0.3869 0.121 Uiso 0.50 1 calc PR E 2
C1D C 0.53642(5) 0.29519(5) 0.18498(6) 0.0531(6) Uani 0.25 1 d PRU A 2
H1DA H 0.5119 0.3225 0.1436 0.064 Uiso 0.25 1 calc PR F 2
H1DB H 0.5183 0.2585 0.1639 0.064 Uiso 0.25 1 calc PR G 2
C1F C 0.77042(5) 0.23538(5) 0.37177(6) 0.0949(6) Uani 0.50 1 d PRU H 2
H1F H 0.7366 0.2150 0.3313 0.114 Uiso 0.50 1 calc PR I 2
C1G C 0.81735(5) 0.21247(5) 0.44887(6) 0.100(6) Uani 0.50 1 d PR H 2
H1G H 0.8132 0.1752 0.4622 0.120 Uiso 0.50 1 calc PR J 2
C1H C 0.82367(5) 0.32750(5) 0.43194(6) 0.0929(6) Uani 0.50 1 d PRU H 2
H1H H 0.8231 0.3658 0.4217 0.112 Uiso 0.50 1 calc PR K 2
C1I C 0.86522(5) 0.31146(5) 0.51213(6) 0.138(8) Uani 0.50 1 d PR H 2
H1I H 0.8861 0.3332 0.5586 0.165 Uiso 0.50 1 calc PR L 2
C1J C 0.57584(5) -0.00145(5) 0.84629(6) 0.0350(5) Uani 0.50 1 d PRU . .
H1J H 0.5719 -0.0153 0.7952 0.042 Uiso 0.50 1 calc PR . .
C39 C 0.86614(5) 0.24490(5) 0.50010(6) 0.112(3) Uani 1 1 d R . .
C36 C 0.78442(5) 0.29602(5) 0.36733(6) 0.0731(18) Uani 1 1 d RU . .
C1E C 0.35126(5) 0.25906(5) 0.21703(6) 0.0853(6) Uani 0.50 1 d PRU A 1
H1E H 0.3195 0.2295 0.2037 0.102 Uiso 0.50 1 calc PR M 1
N1A N 0.42311(5) 0.25040(5) 0.23119(6) 0.084(4) Uani 0.50 1 d PR A 1
H H 0.4457 0.2192 0.2409 0.101 Uiso 0.50 1 calc PR N 2
O4W O 1.00895(5) 0.04221(5) 0.64491(6) 0.282(5) Uani 1 1 d R . .
C46 C 0.6602(2) 0.32096(17) 0.2810(3) 0.0661(16) Uani 1 1 d GU . .
C45 C 0.6363(3) 0.26875(18) 0.2948(4) 0.072(3) Uani 0.50 1 d PG A 1
H45 H 0.6674 0.2389 0.3122 0.086 Uiso 0.50 1 calc PR A 1
C44 C 0.5660(3) 0.2612(2) 0.2827(5) 0.066(3) Uani 0.50 1 d PG A 1
H44 H 0.5500 0.2262 0.2920 0.079 Uiso 0.50 1 calc PR A 1
C43 C 0.5195(2) 0.3058(3) 0.2568(4) 0.095(2) Uani 1 1 d G A .
C42 C 0.5434(2) 0.3580(2) 0.2429(5) 0.111(4) Uani 0.75 1 d PG A 1
H42 H 0.5123 0.3878 0.2255 0.134 Uiso 0.75 1 calc PR A 1
C41 C 0.6137(2) 0.36557(18) 0.2550(4) 0.1351(11) Uani 0.50 1 d PGU A 1
H41 H 0.6297 0.4005 0.2458 0.162 Uiso 0.50 1 calc PR A 1
N9 N 0.44513(18) 0.29604(17) 0.2267(3) 0.098(2) Uani 1 1 d G . .
N10 N 0.4007(3) 0.2610(3) 0.1638(4) 0.1139(6) Uani 0.50 1 d PGU A 2
C29 C 0.3311(2) 0.2680(3) 0.1616(5) 0.0920(6) Uani 0.50 1 d PGU A 2
H29 H 0.2916 0.2499 0.1261 0.110 Uiso 0.50 1 calc PR A 2
N8 N 0.3326(2) 0.3073(3) 0.2231(4) 0.0985(19) Uani 1 1 d G A .
C28 C 0.4031(2) 0.3246(2) 0.2633(3) 0.090(3) Uani 1 1 d G A .
H28 H 0.4189 0.3502 0.3061 0.108 Uiso 1 1 calc R . .
N17 N 0.22957(15) 0.11646(15) 0.80371(19) 0.0667(16) Uani 1 1 d G . .
C24 C 0.16521(17) 0.0878(2) 0.7656(3) 0.085(2) Uani 1 1 d G . .
H24 H 0.1575 0.0582 0.7288 0.102 Uiso 1 1 calc R . .
N18 N 0.11466(16) 0.1122(2) 0.7936(3) 0.0761(17) Uani 1 1 d G . .
C23 C 0.1478(3) 0.1559(3) 0.8490(4) 0.074(4) Uani 0.50 1 d PG . .
H23 H 0.1267 0.1788 0.8764 0.089 Uiso 0.50 1 calc PR . .
N19 N 0.2188(2) 0.1586(2) 0.8553(3) 0.063(3) Uani 0.50 1 d PG . .
C16 C 0.7196(2) 0.43871(16) 0.1456(2) 0.136(4) Uani 1 1 d G . .
H16 H 0.7498 0.4622 0.1850 0.163 Uiso 1 1 calc R . .
C15 C 0.7109(3) 0.38334(17) 0.1649(3) 0.096(2) Uani 1 1 d GU . .
C14 C 0.6658(3) 0.34823(18) 0.1060(3) 0.153(4) Uani 1 1 d GU . .
H14 H 0.6600 0.3112 0.1189 0.184 Uiso 1 1 calc R . .
C13 C 0.6293(3) 0.3685(2) 0.0278(3) 0.104(3) Uani 1 1 d G . .
H13 H 0.5992 0.3450 -0.0116 0.124 Uiso 1 1 calc R . .
C12 C 0.6380(3) 0.4239(2) 0.0085(3) 0.059(3) Uani 0.50 1 d PG . .
C11 C 0.6831(3) 0.45899(17) 0.0674(3) 0.098(3) Uani 1 1 d G . .
H11 H 0.6889 0.4960 0.0544 0.118 Uiso 1 1 calc R . .
N23 N 0.5953(3) 0.4449(2) -0.0633(3) 0.079(4) Uani 0.50 1 d PG . .
N25 N 0.5606(4) 0.4118(2) -0.1337(3) 0.078(4) Uani 0.50 1 d PG . .
C10 C 0.5247(4) 0.4486(3) -0.1991(3) 0.0820(6) Uani 0.50 1 d PGU . .
H10 H 0.4977 0.4380 -0.2522 0.098 Uiso 0.50 1 calc PR . .
N24 N 0.5371(4) 0.5045(3) -0.1691(4) 0.0750(6) Uani 0.50 1 d PGU . .
C9 C 0.5808(4) 0.5022(2) -0.0852(3) 0.0773(5) Uani 1 1 d GU . .
H9 H 0.5970 0.5328 -0.0507 0.093 Uiso 1 1 calc 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
N8 Cd1 N11 89.1(2) . .
N8 Cd1 O3W 89.4(2) . .
N11 Cd1 O3W 91.90(17) . .
N8 Cd1 N6 89.57(15) . 3_454
N11 Cd1 N6 174.65(12) . 3_454
O3W Cd1 N6 93.27(14) . 3_454
N8 Cd1 O2W 89.3(2) . .
N11 Cd1 O2W 89.32(18) . .
O3W Cd1 O2W 178.2(2) . .
N6 Cd1 O2W 85.47(15) 3_454 .
N8 Cd1 N15 178.20(17) . 1_455
N11 Cd1 N15 89.87(14) . 1_455
O3W Cd1 N15 89.15(15) . 1_455
N6 Cd1 N15 91.5 3_454 1_455
O2W Cd1 N15 92.18(18) . 1_455
O4W Cd2 N24 95.5(16) . 3_546
O4W Cd2 N18 91.3(9) . 1_655
N24 Cd2 N18 90(2) 3_546 1_655
O4W Cd2 N2 89.83(16) . .
N24 Cd2 N2 95(2) 3_546 .
N18 Cd2 N2 175.5(10) 1_655 .
O4W Cd2 N20 88.40(19) . .
N24 Cd2 N20 174.3(15) 3_546 .
N18 Cd2 N20 86.0(10) 1_655 .
N2 Cd2 N20 89.7(2) . .
O4W Cd2 O1W 170.79(6) . .
N24 Cd2 O1W 93.7(16) 3_546 .
N18 Cd2 O1W 89.1(9) 1_655 .
N2 Cd2 O1W 89.06(17) . .
N20 Cd2 O1W 82.45(19) . .
C49 C68 C66 126.2(5) . .
C49 C68 C50 121.7(4) . .
C66 C68 C50 111.7(4) . .
C53 C67 C55 119.3(4) . .
C53 C67 C49 124.1(4) . .
C55 C67 C49 116.5(4) . .
C63 N13 N12 104.5(4) . .
C1J C66 C26 119.2(3) . .
C1J C66 C68 119.9(4) . .
C26 C66 C68 120.9(4) . .
N20 C65 N21 99.4(5) . .
C59 C64 C54 117.4(4) . .
C59 C64 N12 120.5(5) . .
C54 C64 N12 122.1(4) . .
C62 N12 N13 109.7(4) . .
C62 N12 C64 125.1(4) . .
N13 N12 C64 124.9(4) . .
N13 C63 N11 117.2(4) . .
C60 N2 C27 103.9(4) . .
C60 N2 Cd2 126.6(5) . .
C27 N2 Cd2 129.4(4) . .
N12 C62 N11 108.6(4) . .
N3 C61 C51 122.1(6) . .
N3 C61 C56 121.1(5) . .
C51 C61 C56 116.7(6) . .
N2 C60 N3 109.4(6) . .
N4 N3 C60 109.5(6) . .
N4 N3 C61 121.9(5) . .
C60 N3 C61 128.3(5) . .
C63 N11 C62 99.7(4) . .
C63 N11 Cd1 135.5(3) . .
C62 N11 Cd1 124.5(4) . .
C64 C59 C55 121.5(5) . .
C56 C58 C57 125.2(6) . .
C52 C57 C58 116.2(5) . .
C52 C57 C49 123.8(4) . .
C58 C57 C49 120.0(5) . .
C1 N20 C65 113.8(6) . .
C1 N20 Cd2 127.7(4) . .
C65 N20 Cd2 117.8(5) . .
C58 C56 C61 116.0(5) . .
C59 C55 C67 119.4(5) . .
C64 C54 C53 122.6(5) . .
C67 C53 C54 119.7(4) . .
C57 C52 C51 123.6(6) . .
C52 C51 C61 122.0(6) . .
C48 C50 C47 116.2(5) . .
C48 C50 C68 126.1(4) . .
C47 C50 C68 117.6(4) . .
C68 C49 C57 123.7(4) . .
C68 C49 C67 122.6(4) . .
C57 C49 C67 113.7(4) . .
C50 C48 C31 128.1(5) . .
C30 C47 C50 119.1(5) . .
C27 N4 N3 103.1(5) . .
C8 C40 C6 130.1 . .
C17 C33 C46 124.69(17) . .
C17 C33 C36 117.0 . .
C46 C33 C36 118.07(17) . .
C65 N21 N22 115.3(2) . .
C65 N21 C39 125.2(2) . .
N22 N21 C39 118.7 . .
C48 C31 C25 112.5(3) . .
C25 C30 C47 122.2(2) . .
C1 N22 N21 99.2 . .
N4 C27 N2 114.0(4) . .
C20 C26 C66 119.6(2) . .
C30 C25 N17 119.86(16) . .
C30 C25 C31 121.6 . .
N17 C25 C31 118.43(16) . .
C21 C22 C1J 121.2 . .
C22 C21 C20 117.2 . .
C22 C21 N5 121.9 . .
C20 C21 N5 118.6 . .
C19 N5 N7 111.1 . .
C19 N5 C21 127.2 . .
N7 N5 C21 121.6 . .
C26 C20 C21 118.3 . .
N6 C19 N5 108.5 . .
C18 N7 N5 105.3 . .
C19 N6 C18 105.1 . .
C19 N6 Cd1 126.9 . 3_546
C18 N6 Cd1 127.8 . 3_546
N7 C18 N6 109.8 . .
C33 C17 C8 124.1 . .
C33 C17 C15 117.7(2) . .
C8 C17 C15 118.1(2) . .
C40 C8 C17 126.5 . .
C40 C8 C7 112.2 . .
C17 C8 C7 118.2 . .
C5 C7 C8 120.2 . .
C4 C6 C40 110.0 . .
C4 C5 C7 115.4 . .
C5 C4 C6 126.5 . .
C5 C4 N14 116.3 . .
C6 C4 N14 115.9 . .
N16 N14 C3 112.6 . .
N16 N14 C4 124.9 . .
C3 N14 C4 122.1 . .
N14 C3 N15 105.5 . .
N14 N16 C2 107.4 . .
C3 N15 C2 108.0 . .
C3 N15 Cd1 124.0 . 1_655
C2 N15 Cd1 127.9 . 1_655
N15 C2 N16 106.3 . .
N20 C1 N22 112.2(3) . .
O3 N1 O2 128.5 . .
O3 N1 O1 115.6 . .
O2 N1 O1 114.6 . .
C1D C1A C46 113.64(17) . .
C43 C1B C1C 115.8(3) . .
C46 C1C C1B 131.69(16) . .
C43 C1D C1A 116.45(19) . .
C1G C1F C36 109.9 . .
C39 C1G C1F 119.7 . .
C36 C1H C1I 130.3 . .
C1H C1I C39 99.7 . .
C66 C1J C22 120.0(2) . .
C1G C39 N21 116.2 . .
C1G C39 C1I 128.7 . .
N21 C39 C1I 107.7 . .
C1H C36 C1F 124.4 . .
C1H C36 C33 116.4 . .
C1F C36 C33 116.0 . .
N8 C1E N1A 117.2(2) . .
N9 N1A C1E 104.45(18) . .
C1C C46 C45 62.9(3) . .
C1C C46 C41 76.8(2) . .
C45 C46 C41 120.0 . .
C1C C46 C33 131.3(3) . .
C45 C46 C33 117.7(2) . .
C41 C46 C33 122.3(2) . .
C1C C46 C1A 108.4(3) . .
C45 C46 C1A 72.5(3) . .
C41 C46 C1A 81.2(3) . .
C33 C46 C1A 118.1(3) . .
C44 C45 C46 120.0 . .
C43 C44 C45 120.0 . .
C1B C43 C44 74.5(4) . .
C1B C43 C42 81.0(4) . .
C44 C43 C42 120.0 . .
C1B C43 N9 127.1(6) . .
C44 C43 N9 120.4(4) . .
C42 C43 N9 118.2(4) . .
C1B C43 C1D 130.9(4) . .
C44 C43 C1D 78.5(3) . .
C42 C43 C1D 78.1(3) . .
N9 C43 C1D 101.9(5) . .
C41 C42 C43 120.0 . .
C42 C41 C46 120.0 . .
N1A N9 C28 95.9(3) . .
N1A N9 N10 50.4(4) . .
C28 N9 N10 108.0 . .
N1A N9 C43 119.9(4) . .
C28 N9 C43 119.4(4) . .
N10 N9 C43 132.6(4) . .
N9 N10 C29 108.0 . .
N8 C29 N10 108.0 . .
C1E N8 C29 40.4(4) . .
C1E N8 C28 91.4(2) . .
C29 N8 C28 108.0 . .
C1E N8 Cd1 130.6(3) . .
C29 N8 Cd1 129.2(3) . .
C28 N8 Cd1 122.8(3) . .
N8 C28 N9 108.0 . .
C25 N17 C24 128.6(2) . .
C25 N17 N19 123.4(2) . .
C24 N17 N19 108.0 . .
N18 C24 N17 108.0 . .
C23 N18 C24 108.0 . .
C23 N18 Cd2 129.9(2) . 1_455
C24 N18 Cd2 122.1(2) . 1_455
N19 C23 N18 108.0 . .
C23 N19 N17 108.0 . .
C15 C16 C11 120.0 . .
C14 C15 C16 120.0 . .
C14 C15 C17 118.3(2) . .
C16 C15 C17 120.3(3) . .
C15 C14 C13 120.0 . .
C14 C13 C12 120.0 . .
N23 C12 C13 119.1(4) . .
N23 C12 C11 120.3(4) . .
C13 C12 C11 120.0 . .
C12 C11 C16 120.0 . .
C12 N23 N25 123.9(4) . .
C12 N23 C9 127.9(4) . .
N25 N23 C9 108.0 . .
N23 N25 C10 108.0 . .
N24 C10 N25 108.0 . .
C10 N24 C9 108.0 . .
C10 N24 Cd2 123.3(4) . 3_454
C9 N24 Cd2 128.5(4) . 3_454
N23 C9 N24 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N8 2.279(5) .
Cd1 N11 2.312(5) .
Cd1 O3W 2.315(5) .
Cd1 N6 2.3364(12) 3_454
Cd1 O2W 2.343(6) .
Cd1 N15 2.3487(13) 1_455
Cd2 O4W 2.1375(13) .
Cd2 N24 2.219(19) 3_546
Cd2 N18 2.325(18) 1_655
Cd2 N2 2.346(5) .
Cd2 N20 2.373(7) .
Cd2 O1W 2.3730(13) .
C68 C49 1.307(7) .
C68 C66 1.494(6) .
C68 C50 1.524(7) .
C67 C53 1.344(7) .
C67 C55 1.425(7) .
C67 C49 1.554(5) .
N13 C63 1.277(7) .
N13 N12 1.341(5) .
C66 C1J 1.355(5) .
C66 C26 1.421(5) .
C65 N20 1.363(8) .
C65 N21 1.367(6) .
C64 C59 1.373(7) .
C64 C54 1.383(7) .
C64 N12 1.409(5) .
N12 C62 1.301(7) .
C63 N11 1.317(7) .
N2 C60 1.304(9) .
N2 C27 1.346(6) .
C62 N11 1.433(6) .
C61 N3 1.396(8) .
C61 C51 1.421(8) .
C61 C56 1.448(9) .
C60 N3 1.367(7) .
N3 N4 1.329(8) .
C59 C55 1.379(7) .
C58 C56 1.345(9) .
C58 C57 1.425(7) .
C57 C52 1.311(9) .
C57 C49 1.485(7) .
N20 C1 1.270(7) .
C54 C53 1.386(6) .
C52 C51 1.321(10) .
C50 C48 1.351(8) .
C50 C47 1.424(7) .
C48 C31 1.353(6) .
C47 C30 1.347(6) .
N4 C27 1.327(6) .
C40 C8 1.1611 .
C40 C6 1.4563 .
C33 C17 1.4370 .
C33 C46 1.449(4) .
C33 C36 1.4880 .
N21 N22 1.3994 .
N21 C39 1.5669 .
C31 C25 1.4512 .
C30 C25 1.3441 .
N22 C1 1.3653 .
C26 C20 1.3987 .
C25 N17 1.360(3) .
C22 C21 1.3502 .
C22 C1J 1.4096 .
C21 C20 1.4300 .
C21 N5 1.4322 .
N5 C19 1.3228 .
N5 N7 1.3447 .
C19 N6 1.3038 .
N7 C18 1.2946 .
N6 C18 1.4173 .
N6 Cd1 2.3364(12) 3_546
C17 C8 1.4531 .
C17 C15 1.558(4) .
C8 C7 1.4882 .
C7 C5 1.3870 .
C6 C4 1.3604 .
C5 C4 1.3272 .
C4 N14 1.5098 .
N14 N16 1.2468 .
N14 C3 1.3246 .
C3 N15 1.3252 .
N16 C2 1.3552 .
N15 C2 1.3497 .
N15 Cd1 2.3487(13) 1_655
O1 N1 1.3169 .
O2 N1 1.2845 .
N1 O3 1.2807 .
C1A C1D 1.4959 .
C1A C46 1.564(4) .
C1B C43 1.047(7) .
C1B C1C 1.4259 .
C1C C46 1.337(5) .
C1D C43 1.442(7) .
C1F C1G 1.4532 .
C1F C36 1.4812 .
C1G C39 1.3250 .
C1H C36 1.3548 .
C1H C1I 1.4083 .
C1I C39 1.6017 .
C1E N8 1.228(6) .
C1E N1A 1.4163 .
N1A N9 1.191(4) .
C46 C45 1.3900 .
C46 C41 1.3900 .
C45 C44 1.3900 .
C44 C43 1.3900 .
C43 C42 1.3900 .
C43 N9 1.440(5) .
C42 C41 1.3900 .
N9 C28 1.4200 .
N9 N10 1.4200 .
N10 C29 1.4200 .
C29 N8 1.4200 .
N8 C28 1.4200 .
N17 C24 1.4200 .
N17 N19 1.4200 .
C24 N18 1.4200 .
N18 C23 1.4200 .
N18 Cd2 2.325(4) 1_455
C23 N19 1.4200 .
C16 C15 1.3900 .
C16 C11 1.3900 .
C15 C14 1.3900 .
C14 C13 1.3900 .
C13 C12 1.3900 .
C12 N23 1.344(6) .
C12 C11 1.3900 .
N23 N25 1.4200 .
N23 C9 1.4200 .
N25 C10 1.4200 .
C10 N24 1.4200 .
N24 C9 1.4200 .
N24 Cd2 2.219(5) 3_454
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
1 -0.016 0.222 0.000 623.9 91.2
2 0.000 0.722 0.000 624.0 91.1
3 0.500 0.411 0.500 243.3 52.7
4 1.000 0.911 0.500 243.3 52.7
5 0.500 0.967 0.500 63.2 10.9
6 0.500 0.805 0.500 23.3 -0.9
7 1.000 0.467 0.500 63.2 10.9
8 1.000 0.305 0.500 23.3 -0.9
