#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:03:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179522 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/19/4341932.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_4341932
loop_
_publ_author_name
'Manna, Biplab'
'Singh, Shweta'
'Karmakar, Avishek'
'Desai, Aamod V.'
'Ghosh, Sujit K.'
_publ_section_title
;
 Selective anion exchange and tunable luminescent behaviors of
 metal-organic framework based supramolecular isomers.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              110
_journal_page_last               116
_journal_paper_doi               10.1021/ic501879w
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C48 H39 Cd2 Cl4 N16 O16'
_chemical_formula_sum            'C48 H39 Cd2 Cl4 N16 O16'
_chemical_formula_weight         1462.55
_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                106.393(2)
_cell_angle_beta                 97.747(2)
_cell_angle_gamma                95.351(2)
_cell_formula_units_Z            2
_cell_length_a                   15.9139(14)
_cell_length_b                   16.0359(13)
_cell_length_c                   18.0494(16)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.52
_cell_volume                     4336.5(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71426
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.9423
_exptl_absorpt_correction_T_min  0.9065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1462
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
;
_refine_diff_density_max         2.004
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00006(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         21654
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0682P)²+17.1530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1443
_reflns_number_gt                17514
_reflns_number_total             21654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501879w_si_003.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed to
'multi-scan' according to
/home/saulius/struct/COD-crude-data--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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4341931--4341932.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341932
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 0.3827(3) 0.9044(2) 0.2837(2) 0.0288(9) Uani 1 1 d . . .
H1 H 0.3956 0.9260 0.2433 0.035 Uiso 1 1 calc R . .
C2 C 0.3795(3) 0.8146(2) 0.2732(2) 0.0306(9) Uani 1 1 d . . .
H2 H 0.3899 0.7775 0.2264 0.037 Uiso 1 1 calc R . .
C3 C 0.3493(4) 0.9268(3) 0.4056(3) 0.0490(15) Uani 1 1 d . . .
H3 H 0.3389 0.9650 0.4518 0.059 Uiso 1 1 calc R . .
C4 C 0.3448(4) 0.8389(3) 0.3992(3) 0.0551(17) Uani 1 1 d . . .
H4 H 0.3308 0.8188 0.4402 0.066 Uiso 1 1 calc R . .
C5 C 0.3610(2) 0.7810(2) 0.3321(2) 0.0229(7) Uani 1 1 d . . .
C6 C 0.3573(3) 0.6862(2) 0.3210(2) 0.0279(8) Uani 1 1 d . . .
H6 H 0.3658 0.6496 0.2733 0.033 Uiso 1 1 calc R . .
C7 C 0.3606(3) 0.5325(2) 0.4092(3) 0.0312(9) Uani 1 1 d . . .
H7 H 0.3743 0.5716 0.4595 0.037 Uiso 1 1 calc R . .
C8 C 0.3619(3) 0.4383(2) 0.3980(2) 0.0262(8) Uani 1 1 d . . .
C9 C 0.3311(5) 0.3758(3) 0.3300(3) 0.073(2) Uani 1 1 d . . .
H9 H 0.3073 0.3915 0.2868 0.088 Uiso 1 1 calc R . .
C10 C 0.3347(5) 0.2888(3) 0.3239(3) 0.0630(19) Uani 1 1 d . . .
H10 H 0.3103 0.2474 0.2765 0.076 Uiso 1 1 calc R . .
C11 C 0.3974(4) 0.3214(3) 0.4484(3) 0.0403(12) Uani 1 1 d . . .
H11 H 0.4197 0.3036 0.4909 0.048 Uiso 1 1 calc R . .
C12 C 0.3946(4) 0.4101(3) 0.4592(3) 0.0464(14) Uani 1 1 d . . .
H12 H 0.4150 0.4504 0.5081 0.056 Uiso 1 1 calc R . .
C13 C 0.3911(4) 0.7933(3) 0.8224(3) 0.0546(16) Uani 1 1 d . . .
H13 H 0.3867 0.7537 0.7728 0.066 Uiso 1 1 calc R . .
C14 C 0.3929(5) 0.8826(3) 0.8294(3) 0.0623(19) Uani 1 1 d . . .
H14 H 0.3929 0.9023 0.7856 0.075 Uiso 1 1 calc R . .
C15 C 0.3948(3) 0.9413(2) 0.9031(3) 0.0338(10) Uani 1 1 d . . .
C16 C 0.4012(3) 0.9093(2) 0.9657(2) 0.0283(8) Uani 1 1 d . . .
H16 H 0.4050 0.9473 1.0160 0.034 Uiso 1 1 calc R . .
C17 C 0.4021(3) 0.8203(2) 0.9545(2) 0.0253(8) Uani 1 1 d . . .
H17 H 0.4076 0.8001 0.9982 0.030 Uiso 1 1 calc R . .
C18 C 0.3944(4) 1.0361(2) 0.9151(3) 0.0408(12) Uani 1 1 d . . .
H18 H 0.3922 1.0732 0.9646 0.049 Uiso 1 1 calc R . .
C19 C 0.3923(4) 1.1894(3) 0.8239(3) 0.0489(15) Uani 1 1 d . . .
H19 H 0.3923 1.1518 0.7741 0.059 Uiso 1 1 calc R . .
C20 C 0.3901(3) 1.2838(2) 0.8352(2) 0.0309(9) Uani 1 1 d . . .
C21 C 0.3913(4) 1.3157(3) 0.7721(2) 0.0394(11) Uani 1 1 d . . .
H21 H 0.3923 1.2778 0.7227 0.047 Uiso 1 1 calc R . .
C22 C 0.3909(3) 1.4044(2) 0.7828(2) 0.0294(9) Uani 1 1 d . . .
H22 H 0.3911 1.4248 0.7395 0.035 Uiso 1 1 calc R . .
C23 C 0.3889(3) 1.4309(2) 0.9136(2) 0.0238(7) Uani 1 1 d . . .
H23 H 0.3883 1.4703 0.9624 0.029 Uiso 1 1 calc R . .
C24 C 0.3885(3) 1.3425(2) 0.9079(2) 0.0287(8) Uani 1 1 d . . .
H24 H 0.3871 1.3233 0.9518 0.034 Uiso 1 1 calc R . .
C25 C 0.5891(2) 0.7090(2) 0.9002(2) 0.0207(7) Uani 1 1 d . . .
H25 H 0.5610 0.7582 0.9120 0.025 Uiso 1 1 calc R . .
C26 C 0.6771(2) 0.7212(2) 0.9056(2) 0.0235(7) Uani 1 1 d . . .
H26 H 0.7076 0.7774 0.9218 0.028 Uiso 1 1 calc R . .
C27 C 0.7190(2) 0.6479(3) 0.8864(3) 0.0298(9) Uani 1 1 d . . .
C28 C 0.6712(3) 0.5651(3) 0.8648(4) 0.0447(13) Uani 1 1 d . . .
H28 H 0.6978 0.5149 0.8526 0.054 Uiso 1 1 calc R . .
C29 C 0.5843(2) 0.5590(2) 0.8618(3) 0.0314(9) Uani 1 1 d . . .
H29 H 0.5528 0.5034 0.8473 0.038 Uiso 1 1 calc R . .
C30 C 0.8102(3) 0.6581(3) 0.8884(4) 0.0435(13) Uani 1 1 d . . .
H30 H 0.8423 0.7125 0.9148 0.052 Uiso 1 1 calc R . .
C31 C 0.9736(3) 0.5575(3) 0.8264(4) 0.0455(13) Uani 1 1 d . . .
H31 H 0.9412 0.5056 0.7940 0.055 Uiso 1 1 calc R . .
C32 C 1.0685(3) 0.5708(3) 0.8332(3) 0.0363(10) Uani 1 1 d . . .
C33 C 1.1178(3) 0.6430(3) 0.8895(3) 0.0407(11) Uani 1 1 d . . .
H33 H 1.0917 0.6840 0.9230 0.049 Uiso 1 1 calc R . .
C35 C 1.1982(2) 0.5252(2) 0.7939(3) 0.0274(8) Uani 1 1 d . . .
H35 H 1.2254 0.4848 0.7609 0.033 Uiso 1 1 calc R . .
C36 C 1.1095(3) 0.5113(3) 0.7853(3) 0.0323(9) Uani 1 1 d . . .
H36 H 1.0783 0.4622 0.7474 0.039 Uiso 1 1 calc R . .
C37 C 0.5678(3) 1.2060(3) 0.3877(3) 0.0381(11) Uani 1 1 d . . .
H37 H 0.5389 1.2545 0.3921 0.046 Uiso 1 1 calc R . .
C38 C 0.6557(3) 1.2181(3) 0.3912(4) 0.0468(14) Uani 1 1 d . . .
H38 H 0.6850 1.2736 0.3988 0.056 Uiso 1 1 calc R . .
C39 C 0.6988(2) 1.1468(3) 0.3835(3) 0.0347(10) Uani 1 1 d . . .
C40 C 0.6530(2) 1.0650(3) 0.3717(3) 0.0329(10) Uani 1 1 d . . .
H40 H 0.6804 1.0152 0.3649 0.039 Uiso 1 1 calc R . .
C41 C 0.5659(2) 1.0592(3) 0.3705(3) 0.0292(9) Uani 1 1 d . . .
H41 H 0.5354 1.0046 0.3640 0.035 Uiso 1 1 calc R . .
C42 C 0.7922(3) 1.1573(3) 0.3847(4) 0.0460(13) Uani 1 1 d . . .
H42 H 0.8241 1.2127 0.4054 0.055 Uiso 1 1 calc R . .
C43 C 0.9536(4) 1.0544(4) 0.3295(4) 0.0594(14) Uani 1 1 d U . .
H43 H 0.9213 1.0018 0.2983 0.071 Uiso 1 1 calc R . .
C44 C 1.0493(3) 1.0685(4) 0.3354(6) 0.085(3) Uani 1 1 d . . .
C45 C 1.0892(4) 1.0085(4) 0.2838(4) 0.0623(15) Uani 1 1 d U . .
H45 H 1.0576 0.9604 0.2452 0.075 Uiso 1 1 calc R . .
C46 C 1.1788(3) 1.0237(3) 0.2928(5) 0.064(2) Uani 1 1 d . . .
H46 H 1.2061 0.9845 0.2589 0.076 Uiso 1 1 calc R . .
C47 C 1.1864(3) 1.1488(3) 0.3957(4) 0.0482(14) Uani 1 1 d . . .
H47 H 1.2192 1.1966 0.4339 0.058 Uiso 1 1 calc R . .
C48 C 1.0982(3) 1.1393(3) 0.3906(5) 0.064(2) Uani 1 1 d . . .
H48 H 1.0725 1.1805 0.4243 0.077 Uiso 1 1 calc R . .
Cd1 Cd 0.374868(14) 1.110895(14) 0.363859(14) 0.01339(7) Uani 1 1 d . . .
Cd2 Cd 0.394104(14) 0.611879(14) 0.866389(13) 0.01249(7) Uani 1 1 d . . .
Cl4 Cl 0.35508(6) 0.64540(5) 1.06257(5) 0.02235(18) Uani 1 1 d . . .
N1 N 0.52263(19) 1.1287(2) 0.3782(2) 0.0246(7) Uani 1 1 d . . .
N2 N 0.8293(2) 1.0910(3) 0.3577(3) 0.0558(14) Uani 1 1 d . . .
N3 N 0.9186(2) 1.1156(3) 0.3678(4) 0.0587(15) Uani 1 1 d . . .
N4 N 1.2268(2) 1.0917(2) 0.3475(3) 0.0435(11) Uani 1 1 d . . .
N5 N 1.2462(2) 0.5944(2) 0.8479(2) 0.0245(7) Uani 1 1 d . . .
N7 N 0.8485(3) 0.5950(3) 0.8552(4) 0.0608(14) Uani 1 1 d U . .
N8 N 0.54237(17) 0.62895(18) 0.87870(17) 0.0148(5) Uani 1 1 d . . .
N9 N 0.36804(18) 0.96038(18) 0.34879(19) 0.0191(6) Uani 1 1 d . . .
N10 N 0.3431(3) 0.6533(2) 0.3742(2) 0.0440(11) Uani 1 1 d . . .
N11 N 0.3414(3) 0.5614(2) 0.3517(2) 0.0423(10) Uani 1 1 d . . .
N12 N 0.36955(19) 0.26043(18) 0.37954(19) 0.0206(6) Uani 1 1 d . . .
N13 N 0.39019(18) 1.46196(17) 0.85210(17) 0.0171(6) Uani 1 1 d . . .
N14 N 0.3942(4) 1.1590(2) 0.8821(3) 0.0559(12) Uani 1 1 d U . .
N15 N 0.3971(4) 1.0672(3) 0.8579(3) 0.0653(14) Uani 1 1 d U . .
N16 N 0.3955(2) 0.76275(18) 0.88422(18) 0.0210(6) Uani 1 1 d . . .
C34 C 1.2058(2) 0.6532(3) 0.8952(3) 0.0313(9) Uani 1 1 d . . .
N100 N 0.9377(3) 0.6193(3) 0.8664(4) 0.0728(19) Uani 1 1 d . . .
O1 O 0.3233(2) 0.72834(19) 1.07914(18) 0.0348(7) Uani 1 1 d . . .
O2 O 0.4033(2) 0.63671(17) 1.13217(16) 0.0289(6) Uani 1 1 d . . .
O3 O 0.2859(2) 0.5745(2) 1.0304(2) 0.0416(8) Uani 1 1 d . . .
O4 O 0.41245(17) 0.64205(16) 1.00495(14) 0.0206(5) Uani 1 1 d . . .
O8 O 0.3826(3) 0.5870(2) 0.60220(17) 0.0481(10) Uani 1 1 d . . .
Cl3 Cl 0.42343(9) 0.57809(8) 0.67376(8) 0.0032(2) Uani 0.50 1 d PU A 1
O5 O 0.3600(3) 0.5759(3) 0.7276(2) 0.0040(8) Uani 0.50 1 d PU A 1
O6 O 0.4868(3) 0.6517(3) 0.7076(2) 0.0116(8) Uani 0.50 1 d PU A 1
O7 O 0.4580(3) 0.4977(3) 0.6579(2) 0.0092(8) Uani 0.50 1 d PU A 1
Cl2 Cl 0.41281(14) 1.14937(10) 0.56002(10) 0.0147(3) Uani 0.50 1 d P B 1
O9 O 0.3692(5) 1.1316(3) 0.6199(3) 0.0221(11) Uani 0.50 1 d P B 1
O10 O 0.4708(3) 1.0876(3) 0.5383(3) 0.0259(11) Uani 0.50 1 d P B 1
O11 O 0.4198(3) 1.1381(3) 0.5050(3) 0.0225(11) Uani 0.50 1 d P B 1
O12 O 0.4558(3) 1.2377(3) 0.5867(3) 0.0252(11) Uani 0.50 1 d P B 1
Cl1 Cl 0.33359(15) 1.06547(15) 0.15432(14) 0.0224(5) Uani 0.50 1 d P B 1
O13 O 0.3984(4) 1.0925(4) 0.2312(3) 0.0204(12) Uani 0.50 1 d P B 1
O14 O 0.2647(3) 1.1124(3) 0.1653(3) 0.0228(11) Uani 0.50 1 d P B 1
O15 O 0.3875(5) 1.0916(6) 0.1016(6) 0.0242(18) Uani 0.50 1 d P B 1
O16 O 0.3139(4) 0.9735(3) 0.1322(3) 0.0247(11) Uani 0.50 1 d PU B 1
Cl3' Cl 0.3646(3) 0.57145(15) 0.65884(15) 0.0546(8) Uani 0.50 1 d P A 2
O5' O 0.4135(8) 0.5879(5) 0.7266(7) 0.080(4) Uani 0.50 1 d P A 2
O6' O 0.3237(7) 0.4795(6) 0.6326(6) 0.077(3) Uani 0.50 1 d P A 2
O7' O 0.2924(6) 0.6241(6) 0.6705(6) 0.070(2) Uani 0.50 1 d P A 2
Cl2' Cl 0.36957(15) 1.15432(10) 0.56872(10) 0.0164(3) Uani 0.50 1 d P B 2
O9' O 0.4213(5) 1.1447(4) 0.6364(3) 0.0237(11) Uani 0.50 1 d P B 2
O10' O 0.3492(4) 1.2424(3) 0.5838(3) 0.0258(11) Uani 0.50 1 d P B 2
O11' O 0.3471(3) 1.1398(3) 0.4910(3) 0.0186(10) Uani 0.50 1 d P B 2
O12' O 0.2933(4) 1.0923(4) 0.5460(3) 0.0310(12) Uani 0.50 1 d P B 2
Cl1' Cl 0.3775(3) 1.07766(18) 0.17051(17) 0.0580(10) Uani 0.50 1 d P B 2
O13' O 0.3467(8) 1.0797(7) 0.0985(6) 0.060(4) Uani 0.50 1 d P B 2
O14' O 0.4380(7) 1.0108(6) 0.1630(6) 0.075(3) Uani 0.50 1 d P B 2
O15' O 0.3398(9) 1.0749(5) 0.2289(5) 0.076(3) Uani 0.50 1 d P B 2
O16' O 0.4397(8) 1.1629(6) 0.2054(6) 0.094(4) Uani 0.50 1 d P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N9 C1 C2 122.9(4) . .
C5 C2 C1 119.8(4) . .
N9 C3 C4 123.4(4) . .
C3 C4 C5 119.7(4) . .
C2 C5 C4 117.4(3) . .
C2 C5 C6 119.8(3) . .
C4 C5 C6 122.8(4) . .
N10 C6 C5 121.8(4) . .
N11 C7 C8 121.2(4) . .
C9 C8 C12 116.3(4) . .
C9 C8 C7 123.7(4) . .
C12 C8 C7 119.9(4) . .
C8 C9 C10 120.4(5) . .
N12 C10 C9 124.6(4) . .
N12 C11 C12 122.9(4) . .
C8 C12 C11 120.0(4) . .
N16 C13 C14 122.6(4) . .
C15 C14 C13 118.6(4) . .
C16 C15 C14 117.9(4) . .
C16 C15 C18 120.0(4) . .
C14 C15 C18 122.0(4) . .
C15 C16 C17 120.0(4) . .
N16 C17 C16 122.8(4) . .
N15 C18 C15 120.1(4) . .
N14 C19 C20 120.2(4) . .
C21 C20 C24 118.4(3) . .
C21 C20 C19 119.2(4) . .
C24 C20 C19 122.3(4) . .
C20 C21 C22 119.4(4) . .
N13 C22 C21 123.1(4) . .
N13 C23 C24 123.1(3) . .
C20 C24 C23 118.4(4) . .
N8 C25 C26 122.8(3) . .
C25 C26 C27 118.7(3) . .
C26 C27 C28 118.8(3) . .
C26 C27 C30 120.2(4) . .
C28 C27 C30 121.0(4) . .
C29 C28 C27 118.7(4) . .
N8 C29 C28 123.4(3) . .
N7 C30 C27 122.2(4) . .
N100 C31 C32 118.4(4) . .
C36 C32 C33 118.5(4) . .
C36 C32 C31 120.8(4) . .
C33 C32 C31 120.6(4) . .
C34 C33 C32 119.5(4) . .
N5 C35 C36 122.6(3) . .
C32 C36 C35 119.3(4) . .
N1 C37 C38 123.4(4) . .
C39 C38 C37 118.8(4) . .
C38 C39 C40 119.0(4) . .
C38 C39 C42 120.0(4) . .
C40 C39 C42 120.9(4) . .
C41 C40 C39 118.3(4) . .
N1 C41 C40 123.4(3) . .
N2 C42 C39 120.4(4) . .
N3 C43 C44 118.1(6) . .
C48 C44 C45 119.4(5) . .
C48 C44 C43 120.9(6) . .
C45 C44 C43 119.7(6) . .
C44 C45 C46 117.4(6) . .
N4 C46 C45 123.3(5) . .
N4 C47 C48 122.8(6) . .
C44 C48 C47 119.2(6) . .
N1 Cd1 N4 179.13(15) . 1_455
N1 Cd1 O15' 100.1(4) . .
N4 Cd1 O15' 79.1(4) 1_455 .
N1 Cd1 O11' 104.37(15) . .
N4 Cd1 O11' 76.44(18) 1_455 .
O15' Cd1 O11' 155.6(4) . .
N1 Cd1 N9 92.07(10) . .
N4 Cd1 N9 87.57(11) 1_455 .
O15' Cd1 N9 87.6(2) . .
O11' Cd1 N9 91.84(14) . .
N1 Cd1 N12 92.62(11) . 1_565
N4 Cd1 N12 87.74(11) 1_455 1_565
O15' Cd1 N12 92.3(2) . 1_565
O11' Cd1 N12 86.26(14) . 1_565
N9 Cd1 N12 175.24(10) . 1_565
N1 Cd1 O13 77.69(16) . .
N4 Cd1 O13 101.53(18) 1_455 .
O15' Cd1 O13 22.8(3) . .
O11' Cd1 O13 174.88(19) . .
N9 Cd1 O13 92.76(16) . .
N12 Cd1 O13 88.98(16) 1_565 .
N1 Cd1 O11 76.94(15) . .
N4 Cd1 O11 103.84(18) 1_455 .
O15' Cd1 O11 174.8(3) . .
O11' Cd1 O11 27.82(17) . .
N9 Cd1 O11 88.27(14) . .
N12 Cd1 O11 92.05(14) 1_565 .
O13 Cd1 O11 154.63(18) . .
N5 Cd2 N8 177.28(11) 1_455 .
N5 Cd2 N13 89.52(10) 1_455 1_545
N8 Cd2 N13 90.81(10) . 1_545
N5 Cd2 N16 89.47(11) 1_455 .
N8 Cd2 N16 90.27(10) . .
N13 Cd2 N16 178.09(10) 1_545 .
N5 Cd2 O5 78.85(13) 1_455 .
N8 Cd2 O5 98.46(12) . .
N13 Cd2 O5 88.35(12) 1_545 .
N16 Cd2 O5 93.05(13) . .
N5 Cd2 O4 95.14(11) 1_455 .
N8 Cd2 O4 87.56(9) . .
N13 Cd2 O4 89.95(9) 1_545 .
N16 Cd2 O4 88.53(10) . .
O5 Cd2 O4 173.77(12) . .
N5 Cd2 O5' 98.7(3) 1_455 .
N8 Cd2 O5' 78.6(3) . .
N13 Cd2 O5' 91.25(18) 1_545 .
N16 Cd2 O5' 90.51(18) . .
O5 Cd2 O5' 20.0(2) . .
O4 Cd2 O5' 166.1(3) . .
O2 Cl4 O1 110.09(17) . .
O2 Cl4 O3 110.6(2) . .
O1 Cl4 O3 110.7(2) . .
O2 Cl4 O4 108.10(17) . .
O1 Cl4 O4 108.66(17) . .
O3 Cl4 O4 108.68(17) . .
C37 N1 C41 117.1(3) . .
C37 N1 Cd1 121.7(3) . .
C41 N1 Cd1 121.0(2) . .
C42 N2 N3 110.8(5) . .
C43 N3 N2 111.0(5) . .
C46 N4 C47 117.8(4) . .
C46 N4 Cd1 122.1(3) . 1_655
C47 N4 Cd1 120.0(3) . 1_655
C35 N5 C34 118.2(3) . .
C35 N5 Cd2 122.0(2) . 1_655
C34 N5 Cd2 119.7(3) . 1_655
C30 N7 N100 112.4(4) . .
C29 N8 C25 117.5(3) . .
C29 N8 Cd2 120.9(2) . .
C25 N8 Cd2 121.5(2) . .
C1 N9 C3 116.9(3) . .
C1 N9 Cd1 121.6(2) . .
C3 N9 Cd1 121.5(2) . .
C6 N10 N11 113.0(4) . .
C7 N11 N10 112.9(4) . .
C10 N12 C11 115.5(4) . .
C10 N12 Cd1 122.6(3) . 1_545
C11 N12 Cd1 121.8(3) . 1_545
C22 N13 C23 117.4(3) . .
C22 N13 Cd2 121.2(2) . 1_565
C23 N13 Cd2 121.3(2) . 1_565
C19 N14 N15 110.6(4) . .
C18 N15 N14 110.6(4) . .
C17 N16 C13 117.8(3) . .
C17 N16 Cd2 122.3(2) . .
C13 N16 Cd2 119.9(3) . .
N5 C34 C33 122.0(4) . .
C31 N100 N7 111.1(4) . .
Cl4 O4 Cd2 135.41(16) . .
Cl3' O8 Cl3 40.5(2) . .
O6 Cl3 O8 107.0(2) . .
O6 Cl3 O7 112.6(3) . .
O8 Cl3 O7 108.7(2) . .
O6 Cl3 O5 109.9(3) . .
O8 Cl3 O5 110.3(3) . .
O7 Cl3 O5 108.3(2) . .
Cl3 O5 Cd2 125.3(3) . .
O11 Cl2 O10 67.8(4) . .
O11 Cl2 O12 96.4(4) . .
O10 Cl2 O12 111.6(4) . .
O11 Cl2 O9 151.5(4) . .
O10 Cl2 O9 110.6(3) . .
O12 Cl2 O9 109.7(3) . .
Cl2 O11 Cd1 156.8(5) . .
O14 Cl1 O16 116.0(3) . .
O14 Cl1 O15 113.3(5) . .
O16 Cl1 O15 110.2(5) . .
O14 Cl1 O13 109.1(3) . .
O16 Cl1 O13 106.7(3) . .
O15 Cl1 O13 100.2(4) . .
Cl1 O13 Cd1 129.9(3) . .
O8 Cl3' O5' 127.5(8) . .
O8 Cl3' O6' 106.0(4) . .
O5' Cl3' O6' 109.8(6) . .
O8 Cl3' O7' 98.7(5) . .
O5' Cl3' O7' 107.6(7) . .
O6' Cl3' O7' 104.8(6) . .
Cl3' O5' Cd2 137.2(9) . .
O11' Cl2' O12' 74.6(3) . .
O11' Cl2' O9' 153.4(4) . .
O12' Cl2' O9' 110.6(4) . .
O11' Cl2' O10' 90.7(3) . .
O12' Cl2' O10' 110.7(4) . .
O9' Cl2' O10' 110.4(3) . .
Cl2' O11' Cd1 153.7(3) . .
O15' Cl1' O13' 131.4(10) . .
O15' Cl1' O14' 106.8(6) . .
O13' Cl1' O14' 107.9(7) . .
O15' Cl1' O16' 101.6(7) . .
O13' Cl1' O16' 103.9(7) . .
O14' Cl1' O16' 101.1(7) . .
Cl1' O15' Cd1 138.0(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N9 1.326(5) .
C1 C2 1.393(5) .
C2 C5 1.372(6) .
C3 N9 1.339(5) .
C3 C4 1.376(5) .
C4 C5 1.376(6) .
C5 C6 1.471(5) .
C6 N10 1.254(5) .
C7 N11 1.265(6) .
C7 C8 1.468(5) .
C8 C9 1.342(6) .
C8 C12 1.366(7) .
C9 C10 1.376(6) .
C10 N12 1.295(6) .
C11 N12 1.335(5) .
C11 C12 1.385(5) .
C13 N16 1.336(6) .
C13 C14 1.398(6) .
C14 C15 1.391(6) .
C15 C16 1.363(6) .
C15 C18 1.475(5) .
C16 C17 1.385(5) .
C17 N16 1.326(5) .
C18 N15 1.271(6) .
C19 N14 1.275(6) .
C19 C20 1.474(5) .
C20 C21 1.374(6) .
C20 C24 1.387(5) .
C21 C22 1.381(5) .
C22 N13 1.331(5) .
C23 N13 1.340(5) .
C23 C24 1.391(5) .
C25 N8 1.348(4) .
C25 C26 1.381(5) .
C26 C27 1.387(5) .
C27 C28 1.390(5) .
C27 C30 1.440(5) .
C28 C29 1.370(6) .
C29 N8 1.341(4) .
C30 N7 1.274(6) .
C31 N100 1.281(6) .
C31 C32 1.489(6) .
C32 C36 1.375(6) .
C32 C33 1.394(6) .
C33 C34 1.380(6) .
C35 N5 1.340(5) .
C35 C36 1.389(5) .
C37 N1 1.327(5) .
C37 C38 1.385(6) .
C38 C39 1.371(6) .
C39 C40 1.386(5) .
C39 C42 1.476(6) .
C40 C41 1.377(5) .
C41 N1 1.348(5) .
C42 N2 1.272(7) .
C43 N3 1.254(8) .
C43 C44 1.504(8) .
C44 C48 1.369(10) .
C44 C45 1.402(9) .
C45 C46 1.403(7) .
C46 N4 1.335(7) .
C47 N4 1.348(6) .
C47 C48 1.386(6) .
Cd1 N1 2.312(3) .
Cd1 N4 2.315(3) 1_455
Cd1 O15' 2.316(8) .
Cd1 O11' 2.321(5) .
Cd1 N9 2.342(3) .
Cd1 N12 2.345(3) 1_565
Cd1 O13 2.414(6) .
Cd1 O11 2.452(5) .
Cd2 N5 2.311(3) 1_455
Cd2 N8 2.323(3) .
Cd2 N13 2.338(3) 1_545
Cd2 N16 2.346(3) .
Cd2 O5 2.380(4) .
Cd2 O4 2.381(2) .
Cd2 O5' 2.508(13) .
Cl4 O2 1.430(3) .
Cl4 O1 1.434(3) .
Cl4 O3 1.436(3) .
Cl4 O4 1.467(2) .
N2 N3 1.413(5) .
N4 Cd1 2.315(3) 1_655
N5 C34 1.356(5) .
N5 Cd2 2.311(3) 1_655
N7 N100 1.408(5) .
N10 N11 1.410(4) .
N12 Cd1 2.345(3) 1_545
N13 Cd2 2.338(3) 1_565
N14 N15 1.419(5) .
O8 Cl3' 1.183(4) .
O8 Cl3 1.416(3) .
Cl3 O6 1.410(4) .
Cl3 O7 1.419(4) .
Cl3 O5 1.497(4) .
Cl2 O11 0.982(5) .
Cl2 O10 1.426(5) .
Cl2 O12 1.433(5) .
Cl2 O9 1.439(5) .
Cl1 O14 1.391(6) .
Cl1 O16 1.407(5) .
Cl1 O15 1.482(9) .
Cl1 O13 1.538(6) .
Cl3' O5' 1.301(9) .
Cl3' O6' 1.472(9) .
Cl3' O7' 1.491(9) .
Cl2' O11' 1.347(5) .
Cl2' O12' 1.428(6) .
Cl2' O9' 1.433(6) .
Cl2' O10' 1.438(5) .
Cl1' O15' 1.289(11) .
Cl1' O13' 1.336(11) .
Cl1' O14' 1.496(10) .
Cl1' O16' 1.529(11) .
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 -0.005 -0.002 1743 344 ' '
