#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:24:47 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233276 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/86/4348689.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_4348689
loop_
_publ_author_name
'Wang, Zhong-Jie'
'Qin, Ling'
'Chen, Jin-Xi'
'Zheng, He-Gen'
_publ_section_title
;
 H-Bonding Interactions Induced Two Isostructural Cd(II) Metal-Organic
 Frameworks Showing Different Selective Detection of Nitroaromatic
 Explosives.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10999
_journal_page_last               11005
_journal_paper_doi               10.1021/acs.inorgchem.6b01521
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C36 H26 Cd N4 O4'
_chemical_formula_weight         691.01
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 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                 110.1250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   15.0037(8)
_cell_length_b                   35.8043(19)
_cell_length_c                   18.2681(10)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.29
_cell_volume                     9214.4(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32942
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             4200
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.758(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1232
_refine_ls_number_reflns         18973
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0453P)²+6.5436P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0915
_reflns_number_gt                17281
_reflns_number_total             22773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01521_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4348689
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'
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 0.2807(3) 0.93821(12) 0.0701(3) 0.0545(12) Uani 1 1 d .
H1 H 0.2220 0.9267 0.0588 0.065 Uiso 1 1 calc R
C2 C 0.2847(3) 0.97322(12) 0.0406(3) 0.0491(11) Uani 1 1 d .
H2 H 0.2288 0.9850 0.0108 0.059 Uiso 1 1 calc R
C3 C 0.3714(3) 0.99126(10) 0.0546(3) 0.0420(9) Uani 1 1 d .
C4 C 0.4525(3) 0.97170(11) 0.1001(3) 0.0448(10) Uani 1 1 d .
H4 H 0.5125 0.9822 0.1114 0.054 Uiso 1 1 calc R
C5 C 0.4426(3) 0.93662(11) 0.1280(3) 0.0464(10) Uani 1 1 d .
H5 H 0.4972 0.9239 0.1573 0.056 Uiso 1 1 calc R
C6 C 0.3773(3) 1.02918(11) 0.0247(3) 0.0447(10) Uani 1 1 d .
C7 C 0.3029(3) 1.04467(11) -0.0353(3) 0.0485(10) Uani 1 1 d .
H7 H 0.2470 1.0312 -0.0567 0.058 Uiso 1 1 calc R
C8 C 0.3103(3) 1.07969(11) -0.0638(3) 0.0488(11) Uani 1 1 d .
H8 H 0.2600 1.0892 -0.1052 0.059 Uiso 1 1 calc R
C9 C 0.3912(3) 1.10105(11) -0.0319(3) 0.0507(11) Uani 1 1 d .
C10 C 0.4663(4) 1.08593(13) 0.0278(3) 0.0633(15) Uani 1 1 d .
H10 H 0.5221 1.0995 0.0485 0.076 Uiso 1 1 calc R
C11 C 0.4600(4) 1.05133(12) 0.0570(3) 0.0604(15) Uani 1 1 d .
H11 H 0.5105 1.0421 0.0986 0.072 Uiso 1 1 calc R
C12 C 0.4506(3) 1.16649(11) -0.0326(3) 0.0473(10) Uani 1 1 d .
C13 C 0.4644(3) 1.19356(12) -0.0833(3) 0.0509(11) Uani 1 1 d .
H13 H 0.4368 1.1904 -0.1370 0.061 Uiso 1 1 calc R
C14 C 0.4912(4) 1.17233(11) 0.0469(3) 0.0574(13) Uani 1 1 d .
H14 H 0.4813 1.1551 0.0813 0.069 Uiso 1 1 calc R
C15 C 0.5460(4) 1.20343(12) 0.0754(3) 0.0567(13) Uani 1 1 d .
H15 H 0.5734 1.2066 0.1290 0.068 Uiso 1 1 calc R
C16 C 0.1789(4) 0.82425(12) 0.0475(3) 0.0527(12) Uani 1 1 d .
H16 H 0.1685 0.8470 0.0213 0.063 Uiso 1 1 calc R
C17 C 0.1144(3) 0.79591(11) 0.0183(3) 0.0478(12) Uani 1 1 d .
H17 H 0.0632 0.7996 -0.0275 0.057 Uiso 1 1 calc R
C18 C 0.1252(3) 0.76228(11) 0.0565(3) 0.0438(9) Uani 1 1 d .
C19 C 0.2031(3) 0.75899(11) 0.1254(3) 0.0585(13) Uani 1 1 d .
H19 H 0.2115 0.7373 0.1550 0.070 Uiso 1 1 calc R
C20 C 0.2676(4) 0.78793(12) 0.1499(3) 0.0634(15) Uani 1 1 d .
H20 H 0.3210 0.7845 0.1942 0.076 Uiso 1 1 calc R
C21 C 0.0614(3) 0.73010(10) 0.0258(3) 0.0424(9) Uani 1 1 d .
C22 C 0.0186(3) 0.72475(11) -0.0537(3) 0.0505(11) Uani 1 1 d .
H22 H 0.0266 0.7426 -0.0879 0.061 Uiso 1 1 calc R
C23 C 0.2089(3) 0.87292(11) 0.2400(3) 0.0427(9) Uani 1 1 d .
C24 C 0.1377(3) 0.86004(11) 0.2741(3) 0.0394(9) Uani 1 1 d .
C25 C 0.0487(3) 0.87679(12) 0.2546(3) 0.0461(10) Uani 1 1 d .
H25 H 0.0358 0.8981 0.2237 0.055 Uiso 1 1 calc R
C26 C -0.0201(4) 0.86246(12) 0.2799(3) 0.0489(12) Uani 1 1 d .
H26 H -0.0789 0.8742 0.2663 0.059 Uiso 1 1 calc R
C27 C -0.0025(3) 0.83020(11) 0.3263(3) 0.0409(9) Uani 1 1 d .
C28 C 0.0877(3) 0.81455(11) 0.3485(3) 0.0437(9) Uani 1 1 d .
H28 H 0.1019 0.7940 0.3816 0.052 Uiso 1 1 calc R
C29 C 0.1568(3) 0.82903(11) 0.3223(3) 0.0437(9) Uani 1 1 d .
H29 H 0.2163 0.8179 0.3372 0.052 Uiso 1 1 calc R
C30 C -0.1656(3) 0.82059(12) 0.3258(3) 0.0492(11) Uani 1 1 d .
C31 C 0.5363(3) 0.84447(13) 0.2487(3) 0.0494(11) Uani 1 1 d .
C32 C 0.6401(3) 0.83562(12) 0.2791(3) 0.0469(10) Uani 1 1 d .
C33 C 0.7054(3) 0.86318(12) 0.3156(3) 0.0489(12) Uani 1 1 d .
H33 H 0.6848 0.8867 0.3244 0.059 Uiso 1 1 calc R
C34 C 0.8028(3) 0.85519(14) 0.3392(3) 0.0564(12) Uani 1 1 d .
H34 H 0.8467 0.8735 0.3641 0.068 Uiso 1 1 calc R
C35 C 0.6721(3) 0.80066(12) 0.2676(3) 0.0541(12) Uani 1 1 d .
H35 H 0.6286 0.7820 0.2443 0.065 Uiso 1 1 calc R
C36 C 0.7677(3) 0.79330(12) 0.2903(3) 0.0505(11) Uani 1 1 d .
H36 H 0.7880 0.7697 0.2817 0.061 Uiso 1 1 calc R
C37 C 0.2927(3) 0.60759(12) 0.4556(3) 0.0522(11) Uani 1 1 d .
H37 H 0.2396 0.5967 0.4192 0.063 Uiso 1 1 calc R
C38 C 0.2821(3) 0.64121(12) 0.4868(3) 0.0492(10) Uani 1 1 d .
H38 H 0.2224 0.6523 0.4721 0.059 Uiso 1 1 calc R
C39 C 0.3589(3) 0.65912(10) 0.5402(3) 0.0412(9) Uani 1 1 d .
C40 C 0.4461(3) 0.64029(13) 0.5590(3) 0.0524(12) Uani 1 1 d .
H40 H 0.5008 0.6509 0.5941 0.063 Uiso 1 1 calc R
C41 C 0.4507(3) 0.60641(12) 0.5259(3) 0.0521(11) Uani 1 1 d .
H41 H 0.5095 0.5946 0.5400 0.062 Uiso 1 1 calc R
C42 C 0.3483(3) 0.69559(10) 0.5744(3) 0.0439(9) Uani 1 1 d .
C43 C 0.2662(3) 0.71590(12) 0.5463(3) 0.0507(11) Uani 1 1 d .
H43 H 0.2153 0.7058 0.5061 0.061 Uiso 1 1 calc R
C44 C 0.2556(3) 0.75063(12) 0.5748(3) 0.0534(11) Uani 1 1 d .
H44 H 0.1988 0.7636 0.5536 0.064 Uiso 1 1 calc R
C45 C 0.4221(3) 0.71090(11) 0.6376(3) 0.0464(10) Uani 1 1 d .
H45 H 0.4779 0.6974 0.6597 0.056 Uiso 1 1 calc R
C46 C 0.4131(3) 0.74516(11) 0.6671(3) 0.0498(10) Uani 1 1 d .
H46 H 0.4631 0.7545 0.7090 0.060 Uiso 1 1 calc R
C47 C 0.4525(4) 0.45370(12) 0.4561(3) 0.0700(16) Uani 1 1 d .
H47 H 0.3994 0.4507 0.4114 0.084 Uiso 1 1 calc R
C48 C 0.5127(3) 0.42375(12) 0.4826(3) 0.0626(14) Uani 1 1 d .
H48 H 0.5012 0.4016 0.4544 0.075 Uiso 1 1 calc R
C49 C 0.5898(3) 0.42640(10) 0.5505(3) 0.0463(10) Uani 1 1 d .
C50 C 0.6038(4) 0.46069(13) 0.5882(3) 0.0628(13) Uani 1 1 d .
H50 H 0.6551 0.4642 0.6339 0.075 Uiso 1 1 calc R
C51 C 0.5414(4) 0.48932(12) 0.5575(3) 0.0597(13) Uani 1 1 d .
H51 H 0.5518 0.5119 0.5843 0.072 Uiso 1 1 calc R
C52 C 0.6527(3) 0.39384(10) 0.5811(3) 0.0455(9) Uani 1 1 d .
C53 C 0.6715(4) 0.36831(11) 0.5305(3) 0.0534(12) Uani 1 1 d .
H53 H 0.6460 0.3724 0.4770 0.064 Uiso 1 1 calc R
C54 C 0.7270(4) 0.33731(12) 0.5581(3) 0.0557(12) Uani 1 1 d .
H54 H 0.7387 0.3207 0.5232 0.067 Uiso 1 1 calc R
C55 C 0.7662(3) 0.33057(11) 0.6384(3) 0.0477(10) Uani 1 1 d .
C56 C 0.7494(3) 0.35638(12) 0.6885(3) 0.0540(11) Uani 1 1 d .
H56 H 0.7757 0.3525 0.7419 0.065 Uiso 1 1 calc R
C57 C 0.6952(3) 0.38751(11) 0.6615(3) 0.0524(11) Uani 1 1 d .
H57 H 0.6864 0.4046 0.6967 0.063 Uiso 1 1 calc R
C58 C 0.8315(3) 0.26649(11) 0.6364(2) 0.0450(9) Uani 1 1 d .
C59 C 0.5292(3) 0.53472(11) 0.3601(3) 0.0491(10) Uani 1 1 d .
C60 C 0.6015(3) 0.52246(12) 0.3273(3) 0.0473(10) Uani 1 1 d .
C61 C 0.5863(3) 0.49035(12) 0.2807(3) 0.0511(10) Uani 1 1 d .
H61 H 0.5277 0.4784 0.2667 0.061 Uiso 1 1 calc R
C62 C 0.6535(3) 0.47625(13) 0.2556(3) 0.0547(12) Uani 1 1 d .
H62 H 0.6416 0.4547 0.2255 0.066 Uiso 1 1 calc R
C63 C 0.7409(3) 0.49387(12) 0.2747(3) 0.0509(10) Uani 1 1 d .
C64 C 0.7573(3) 0.52703(13) 0.3189(3) 0.0528(11) Uani 1 1 d .
H64 H 0.8146 0.5397 0.3302 0.063 Uiso 1 1 calc R
C65 C 0.6883(3) 0.54040(12) 0.3450(3) 0.0485(10) Uani 1 1 d .
H65 H 0.6998 0.5620 0.3752 0.058 Uiso 1 1 calc R
C66 C 0.9042(3) 0.48734(14) 0.2743(3) 0.0599(12) Uani 1 1 d .
C67 C 0.9743(4) 0.46113(16) 0.3117(4) 0.0724(15) Uani 1 1 d .
H67 H 0.9574 0.4376 0.3242 0.087 Uiso 1 1 calc R
C68 C 1.0691(4) 0.47059(17) 0.3300(4) 0.0754(17) Uani 1 1 d .
H68 H 1.1156 0.4528 0.3524 0.090 Uiso 1 1 calc R
C69 C 1.0955(4) 0.50582(16) 0.3156(3) 0.0644(13) Uani 1 1 d .
C70 C 1.0261(4) 0.53207(16) 0.2784(4) 0.0695(16) Uani 1 1 d .
H70 H 1.0433 0.5559 0.2680 0.083 Uiso 1 1 calc R
C71 C 0.9308(4) 0.52229(16) 0.2569(4) 0.0668(14) Uani 1 1 d .
H71 H 0.8844 0.5395 0.2305 0.080 Uiso 1 1 calc R
C72 C 0.2006(4) 0.5175(2) 0.3410(4) 0.0745(17) Uani 1 1 d .
C73 C 0.7840(3) 0.77513(11) 0.4775(3) 0.0504(11) Uani 1 1 d .
H73 H 0.7285 0.7625 0.4497 0.060 Uiso 1 1 calc R
C74 C 0.7768(3) 0.81036(11) 0.5056(3) 0.0515(11) Uani 1 1 d .
H74 H 0.7173 0.8207 0.4976 0.062 Uiso 1 1 calc R
C75 C 0.8580(4) 0.83040(12) 0.5457(3) 0.0458(8) Uani 1 1 d .
C76 C 0.9439(4) 0.81285(14) 0.5564(4) 0.0626(14) Uani 1 1 d .
H76 H 1.0007 0.8250 0.5828 0.075 Uiso 1 1 calc R
C77 C 0.9450(3) 0.77728(13) 0.5280(3) 0.0580(13) Uani 1 1 d .
H77 H 1.0035 0.7659 0.5370 0.070 Uiso 1 1 calc R
C78 C 0.8524(3) 0.86892(10) 0.5734(3) 0.0477(10) Uani 1 1 d .
C79 C 0.7700(4) 0.88996(14) 0.5434(4) 0.0712(18) Uani 1 1 d .
H79 H 0.7177 0.8797 0.5050 0.085 Uiso 1 1 calc R
C80 C 0.7639(4) 0.92571(13) 0.5693(4) 0.081(2) Uani 1 1 d .
H80 H 0.7081 0.9393 0.5480 0.097 Uiso 1 1 calc R
C81 C 0.8416(3) 0.94177(11) 0.6278(3) 0.0514(10) Uani 1 1 d .
C82 C 0.9239(3) 0.92067(11) 0.6587(3) 0.0512(10) Uani 1 1 d .
H82 H 0.9760 0.9306 0.6979 0.061 Uiso 1 1 calc R
C83 C 0.9284(3) 0.88475(11) 0.6313(3) 0.0481(10) Uani 1 1 d .
H83 H 0.9840 0.8710 0.6524 0.058 Uiso 1 1 calc R
C84 C 1.2802(4) 0.50654(11) 0.6309(3) 0.0552(13) Uani 1 1 d .
C85 C 1.2309(4) 0.51192(12) 0.5503(3) 0.0618(13) Uani 1 1 d .
H85 H 1.2383 0.4950 0.5142 0.074 Uiso 1 1 calc R
C86 C 1.1722(4) 0.54211(12) 0.5257(3) 0.0569(13) Uani 1 1 d .
H86 H 1.1387 0.5447 0.4727 0.068 Uiso 1 1 calc R
C87 C 1.1607(3) 0.56856(11) 0.5755(3) 0.0483(11) Uani 1 1 d .
C88 C 1.2122(3) 0.56423(11) 0.6554(3) 0.0539(11) Uani 1 1 d .
H88 H 1.2076 0.5822 0.6907 0.065 Uiso 1 1 calc R
C89 C 1.2694(4) 0.53348(12) 0.6814(3) 0.0597(13) Uani 1 1 d .
H89 H 1.3018 0.5307 0.7346 0.072 Uiso 1 1 calc R
C90 C 0.9506(4) 0.62569(12) 0.4590(3) 0.0607(13) Uani 1 1 d .
H90 H 0.8964 0.6223 0.4154 0.073 Uiso 1 1 calc R
C91 C 1.0132(4) 0.59623(12) 0.4837(3) 0.0592(13) Uani 1 1 d .
H91 H 1.0005 0.5736 0.4571 0.071 Uiso 1 1 calc R
C92 C 1.0949(3) 0.60034(11) 0.5483(3) 0.0455(10) Uani 1 1 d .
C93 C 1.1078(4) 0.63466(11) 0.5849(3) 0.0504(12) Uani 1 1 d .
H93 H 1.1611 0.6389 0.6288 0.061 Uiso 1 1 calc R
C94 C 1.0416(3) 0.66267(11) 0.5565(3) 0.0494(10) Uani 1 1 d .
H94 H 1.0521 0.6855 0.5823 0.059 Uiso 1 1 calc R
C95 C 0.6841(3) 0.68343(11) 0.3562(3) 0.0475(10) Uani 1 1 d .
C96 C 0.5815(3) 0.67350(10) 0.3262(3) 0.0442(9) Uani 1 1 d .
C97 C 0.5134(4) 0.69925(13) 0.2840(3) 0.0538(12) Uani 1 1 d .
H97 H 0.5330 0.7224 0.2720 0.065 Uiso 1 1 calc R
C98 C 0.4201(3) 0.69138(14) 0.2602(3) 0.0581(12) Uani 1 1 d .
H98 H 0.3761 0.7086 0.2304 0.070 Uiso 1 1 calc R
C99 C 0.3893(3) 0.65696(14) 0.2805(3) 0.0564(12) Uani 1 1 d .
C100 C 0.4546(4) 0.63149(12) 0.3219(4) 0.0564(12) Uani 1 1 d .
H100 H 0.4347 0.6087 0.3352 0.068 Uiso 1 1 calc R
C101 C 0.5504(4) 0.63947(12) 0.3442(3) 0.0515(11) Uani 1 1 d .
H101 H 0.5945 0.6217 0.3717 0.062 Uiso 1 1 calc R
C102 C 1.0095(3) 0.70876(12) 0.3595(3) 0.0468(10) Uani 1 1 d .
C103 C 1.0817(3) 0.69461(13) 0.3267(3) 0.0448(10) Uani 1 1 d .
C104 C 1.1679(3) 0.71263(12) 0.3418(3) 0.0489(10) Uani 1 1 d .
H104 H 1.1791 0.7349 0.3697 0.059 Uiso 1 1 calc R
H105 H 0.2939 0.7114 0.3252 0.059 Uiso 1 1 d R
C105 C 0.2383(3) 0.69832(13) 0.3161(3) 0.0499(11) Uani 1 1 d .
C106 C 0.2227(3) 0.66458(12) 0.2764(3) 0.0536(11) Uani 1 1 d .
C107 C 1.1356(3) 0.64647(15) 0.2588(3) 0.0609(13) Uani 1 1 d .
H107 H 1.1240 0.6245 0.2299 0.073 Uiso 1 1 calc R
C108 C 1.0670(3) 0.66112(14) 0.2844(3) 0.0572(12) Uani 1 1 d .
H108 H 1.0096 0.6486 0.2735 0.069 Uiso 1 1 calc R
Cd1 Cd 0.355386(17) 0.866900(6) 0.178662(17) 0.03916(7) Uani 1 1 d .
Cd2 Cd 0.38255(2) 0.535139(8) 0.416922(19) 0.04829(9) Uani 1 1 d .
Cd3 Cd 0.865538(17) 0.704750(7) 0.423758(17) 0.04237(8) Uani 1 1 d .
H2A H 0.361(3) 1.1396(10) -0.109(2) 0.019(9) Uiso 1 1 d .
H4A H -0.062(3) 0.7895(14) 0.354(3) 0.058(15) Uiso 1 1 d .
H6A H 0.857(4) 0.2996(15) 0.7196(10) 0.079(19) Uiso 1 1 d D
H10A H 0.881(4) 0.9816(15) 0.698(4) 0.068(18) Uiso 1 1 d .
N1 N 0.3594(2) 0.92002(8) 0.1152(2) 0.0422(8) Uani 1 1 d .
N2 N 0.3919(3) 1.13625(10) -0.0647(3) 0.0560(13) Uani 1 1 d .
N3 N 0.2563(3) 0.82067(9) 0.1122(2) 0.0470(9) Uani 1 1 d .
N4 N -0.0689(3) 0.81247(12) 0.3505(3) 0.0575(11) Uani 1 1 d .
N5 N 0.4670(3) 0.48698(9) 0.4919(2) 0.0515(9) Uani 1 1 d .
N6 N 0.8240(3) 0.30029(11) 0.6704(3) 0.0593(12) Uani 1 1 d D
N7 N 0.3769(2) 0.58929(9) 0.4750(2) 0.0468(8) Uani 1 1 d .
N8 N 0.8097(3) 0.47683(13) 0.2524(3) 0.0711(13) Uani 1 1 d .
H8A H 0.7892 0.4601 0.2135 0.085 Uiso 1 1 d R
N9 N 0.8671(2) 0.75834(9) 0.4883(2) 0.0504(9) Uani 1 1 d .
N10 N 0.8402(3) 0.97663(11) 0.6602(3) 0.0653(14) Uani 1 1 d .
N11 N 0.9641(3) 0.65875(9) 0.4947(2) 0.0499(9) Uani 1 1 d .
N12 N 0.2925(3) 0.64635(15) 0.2550(4) 0.0776(15) Uani 1 1 d .
H12A H 0.2764 0.6565 0.2071 0.093 Uiso 1 1 d R
O1 O 0.2935(2) 0.86056(10) 0.2719(2) 0.0541(8) Uani 1 1 d .
O2 O 0.1857(2) 0.89369(9) 0.1814(2) 0.0606(9) Uani 1 1 d .
O3 O 0.5107(2) 0.87747(9) 0.2585(3) 0.0658(11) Uani 1 1 d .
O4 O 0.4779(2) 0.82070(10) 0.2123(3) 0.0690(11) Uani 1 1 d .
O5 O 0.4441(2) 0.52314(10) 0.3254(2) 0.0585(8) Uani 1 1 d .
O6 O 0.5515(2) 0.55335(8) 0.4207(2) 0.0573(8) Uani 1 1 d .
O7 O 0.2582(3) 0.49353(14) 0.3800(3) 0.0879(13) Uani 1 1 d .
O8 O 0.2222(3) 0.54884(13) 0.3244(3) 0.0935(15) Uani 1 1 d .
O9 O 0.9271(2) 0.69353(10) 0.33208(19) 0.0557(8) Uani 1 1 d .
O10 O 1.0286(2) 0.73248(8) 0.4104(2) 0.0562(8) Uani 1 1 d .
O11 O 0.7082(2) 0.71522(9) 0.3455(2) 0.0639(9) Uani 1 1 d .
O12 O 0.7437(2) 0.65934(9) 0.3939(2) 0.0643(9) Uani 1 1 d .
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'
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 122.1(4) . .
C1 C2 C3 120.9(4) . .
C2 C3 C4 116.2(4) . .
C2 C3 C6 121.9(4) . .
C4 C3 C6 121.9(4) . .
C5 C4 C3 119.3(4) . .
N1 C5 C4 123.8(4) . .
C7 C6 C11 117.2(4) . .
C7 C6 C3 121.8(4) . .
C11 C6 C3 121.0(4) . .
C8 C7 C6 121.1(4) . .
C7 C8 C9 121.2(4) . .
C10 C9 C8 118.4(4) . .
C10 C9 N2 124.6(4) . .
C8 C9 N2 116.9(4) . .
C11 C10 C9 121.1(4) . .
C10 C11 C6 120.9(4) . .
C14 C12 N2 123.1(4) . .
C14 C12 C13 118.4(4) . .
N2 C12 C13 118.3(4) . .
C22 C13 C12 120.1(4) 3 .
C15 C14 C12 120.6(4) . .
C14 C15 C21 121.4(5) . 3
N3 C16 C17 123.2(4) . .
C18 C17 C16 120.4(4) . .
C17 C18 C19 116.6(4) . .
C17 C18 C21 122.9(4) . .
C19 C18 C21 120.5(4) . .
C20 C19 C18 120.2(4) . .
N3 C20 C19 122.6(4) . .
C22 C21 C15 117.9(4) . 3_445
C22 C21 C18 120.7(4) . .
C15 C21 C18 121.4(4) 3_445 .
C13 C22 C21 121.5(4) 3_445 .
O2 C23 O1 122.4(4) . .
O2 C23 C24 121.0(4) . .
O1 C23 C24 116.5(4) . .
C29 C24 C25 118.5(4) . .
C29 C24 C23 119.7(4) . .
C25 C24 C23 121.6(4) . .
C26 C25 C24 121.4(4) . .
C25 C26 C27 120.4(4) . .
N4 C27 C28 117.4(4) . .
N4 C27 C26 124.6(4) . .
C28 C27 C26 118.1(4) . .
C29 C28 C27 121.2(4) . .
C24 C29 C28 120.4(4) . .
C34 C30 N4 120.9(5) 1_455 .
C34 C30 C36 118.6(4) 1_455 1_455
N4 C30 C36 120.4(4) . 1_455
O4 C31 O3 121.4(4) . .
O4 C31 C32 120.5(4) . .
O3 C31 C32 118.0(4) . .
C35 C32 C33 119.4(4) . .
C35 C32 C31 120.5(4) . .
C33 C32 C31 120.0(4) . .
C32 C33 C34 119.4(4) . .
C30 C34 C33 120.9(5) 1_655 .
C36 C35 C32 120.6(4) . .
C35 C36 C30 121.0(4) . 1_655
N7 C37 C38 123.3(4) . .
C37 C38 C39 121.0(4) . .
C38 C39 C40 115.5(4) . .
C38 C39 C42 121.5(4) . .
C40 C39 C42 123.1(4) . .
C41 C40 C39 120.1(4) . .
N7 C41 C40 124.2(4) . .
C43 C42 C45 116.9(4) . .
C43 C42 C39 121.6(4) . .
C45 C42 C39 121.5(4) . .
C42 C43 C44 122.9(4) . .
C43 C44 C58 119.8(4) . 3_455
C46 C45 C42 121.1(4) . .
C45 C46 C58 122.0(4) . 3_455
N5 C47 C48 122.9(4) . .
C47 C48 C49 120.5(4) . .
C48 C49 C50 116.4(4) . .
C48 C49 C52 120.9(4) . .
C50 C49 C52 122.7(4) . .
C51 C50 C49 119.5(4) . .
N5 C51 C50 124.4(4) . .
C53 C52 C57 117.7(4) . .
C53 C52 C49 120.9(4) . .
C57 C52 C49 121.5(4) . .
C54 C53 C52 121.4(5) . .
C53 C54 C55 120.4(4) . .
C56 C55 N6 118.3(4) . .
C56 C55 C54 118.1(4) . .
N6 C55 C54 123.5(4) . .
C57 C56 C55 121.8(4) . .
C56 C57 C52 120.6(4) . .
N6 C58 C46 119.9(4) . 3_545
N6 C58 C44 122.7(4) . 3_545
C46 C58 C44 117.2(4) 3_545 3_545
O6 C59 O5 122.2(5) . .
O6 C59 C60 121.0(4) . .
O5 C59 C60 116.7(4) . .
C65 C60 C61 117.7(4) . .
C65 C60 C59 122.0(4) . .
C61 C60 C59 120.1(4) . .
C62 C61 C60 122.1(4) . .
C61 C62 C63 120.0(4) . .
N8 C63 C62 117.7(4) . .
N8 C63 C64 122.8(4) . .
C62 C63 C64 119.4(4) . .
C65 C64 C63 119.4(4) . .
C64 C65 C60 121.3(4) . .
C71 C66 N8 121.8(5) . .
C71 C66 C67 119.4(5) . .
N8 C66 C67 118.7(5) . .
C68 C67 C66 119.3(6) . .
C69 C68 C67 121.2(5) . .
C68 C69 C70 119.7(5) . .
C68 C69 C72 121.6(5) . 1_655
C70 C69 C72 118.7(6) . 1_655
C71 C70 C69 119.4(6) . .
C66 C71 C70 120.9(5) . .
O8 C72 O7 125.1(6) . .
O8 C72 C69 120.0(5) . 1_455
O7 C72 C69 114.9(6) . 1_455
N9 C73 C74 123.0(4) . .
C73 C74 C75 120.2(4) . .
C76 C75 C74 116.4(4) . .
C76 C75 C78 122.2(5) . .
C74 C75 C78 121.3(4) . .
C77 C76 C75 119.8(5) . .
N9 C77 C76 123.7(4) . .
C83 C78 C79 117.9(4) . .
C83 C78 C75 120.9(4) . .
C79 C78 C75 121.2(4) . .
C80 C79 C78 121.5(5) . .
C79 C80 C81 120.4(4) . .
N10 C81 C82 117.2(4) . .
N10 C81 C80 124.3(4) . .
C82 C81 C80 118.4(4) . .
C81 C82 C83 120.2(4) . .
C78 C83 C82 121.7(4) . .
C89 C84 N10 119.5(4) . 3_545
C89 C84 C85 117.4(4) . .
N10 C84 C85 123.1(4) 3_545 .
C86 C85 C84 119.7(4) . .
C87 C86 C85 122.9(5) . .
C86 C87 C88 117.7(4) . .
C86 C87 C92 122.2(4) . .
C88 C87 C92 120.1(4) . .
C89 C88 C87 120.2(4) . .
C88 C89 C84 122.0(4) . .
N11 C90 C91 123.1(5) . .
C90 C91 C92 120.0(4) . .
C93 C92 C91 116.2(4) . .
C93 C92 C87 123.8(4) . .
C91 C92 C87 119.9(4) . .
C92 C93 C94 120.1(5) . .
N11 C94 C93 123.5(4) . .
O11 C95 O12 121.8(4) . .
O11 C95 C96 119.1(4) . .
O12 C95 C96 119.1(4) . .
C101 C96 C97 118.1(4) . .
C101 C96 C95 120.9(4) . .
C97 C96 C95 120.9(4) . .
C98 C97 C96 121.5(5) . .
C97 C98 C99 119.8(4) . .
C100 C99 C98 119.5(4) . .
C100 C99 N12 117.6(5) . .
C98 C99 N12 122.7(5) . .
C99 C100 C101 120.1(5) . .
C100 C101 C96 120.9(4) . .
O10 C102 O9 122.4(4) . .
O10 C102 C103 122.0(4) . .
O9 C102 C103 115.6(4) . .
C104 C103 C108 117.8(4) . .
C104 C103 C102 121.2(4) . .
C108 C103 C102 120.8(4) . .
C103 C104 C105 121.7(4) . 1_655
C106 C105 C104 119.1(4) . 1_455
C105 C106 C107 120.1(4) . 1_455
C105 C106 N12 123.0(4) . .
C107 C106 N12 116.8(4) 1_455 .
C108 C107 C106 119.8(5) . 1_655
C107 C108 C103 121.3(4) . .
O1 Cd1 N1 125.35(13) . .
O1 Cd1 N3 88.07(14) . .
N1 Cd1 N3 118.06(13) . .
O1 Cd1 O3 97.44(14) . .
N1 Cd1 O3 89.25(13) . .
N3 Cd1 O3 141.78(12) . .
O1 Cd1 O4 102.71(14) . .
N1 Cd1 O4 124.44(13) . .
N3 Cd1 O4 86.41(12) . .
O3 Cd1 O4 55.45(12) . .
O5 Cd2 N7 128.59(13) . .
O5 Cd2 N5 90.96(14) . .
N7 Cd2 N5 118.31(14) . .
O5 Cd2 O7 99.21(14) . .
N7 Cd2 O7 122.94(14) . .
N5 Cd2 O7 85.05(14) . .
O5 Cd2 O8 94.75(15) . .
N7 Cd2 O8 88.01(13) . .
N5 Cd2 O8 140.06(15) . .
O7 Cd2 O8 55.01(16) . .
O5 Cd2 O6 53.92(11) . .
N7 Cd2 O6 88.03(11) . .
N5 Cd2 O6 80.74(12) . .
O7 Cd2 O6 148.98(13) . .
O8 Cd2 O6 132.95(16) . .
O9 Cd3 N9 128.41(14) . .
O9 Cd3 N11 86.60(14) . .
N9 Cd3 N11 115.36(14) . .
O9 Cd3 O11 99.41(13) . .
N9 Cd3 O11 90.57(13) . .
N11 Cd3 O11 141.46(13) . .
C5 N1 C1 117.5(3) . .
C5 N1 Cd1 118.7(3) . .
C1 N1 Cd1 123.4(3) . .
C12 N2 C9 128.2(4) . .
C20 N3 C16 116.9(4) . .
C20 N3 Cd1 114.7(3) . .
C16 N3 Cd1 127.3(3) . .
C27 N4 C30 126.0(4) . .
C51 N5 C47 116.1(4) . .
C51 N5 Cd2 127.6(3) . .
C47 N5 Cd2 114.4(3) . .
C58 N6 C55 129.2(4) . .
C41 N7 C37 116.0(3) . .
C41 N7 Cd2 125.2(3) . .
C37 N7 Cd2 118.7(3) . .
C63 N8 C66 126.3(4) . .
C77 N9 C73 116.9(4) . .
C77 N9 Cd3 124.7(3) . .
C73 N9 Cd3 117.8(3) . .
C84 N10 C81 129.5(4) 3_455 .
C94 N11 C90 117.0(4) . .
C94 N11 Cd3 127.9(3) . .
C90 N11 Cd3 113.7(3) . .
C106 N12 C99 124.3(4) . .
C23 O1 Cd1 103.1(3) . .
C31 O3 Cd1 92.7(3) . .
C31 O4 Cd1 90.1(3) . .
C59 O5 Cd2 99.6(3) . .
C59 O6 Cd2 83.1(3) . .
C72 O7 Cd2 93.1(4) . .
C72 O8 Cd2 85.8(4) . .
C102 O9 Cd3 103.0(3) . .
C95 O11 Cd3 92.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.352(6) .
C1 C2 1.374(6) .
C2 C3 1.395(6) .
C3 C4 1.402(6) .
C3 C6 1.478(5) .
C4 C5 1.383(5) .
C5 N1 1.328(5) .
C6 C7 1.382(6) .
C6 C11 1.418(6) .
C7 C8 1.377(5) .
C8 C9 1.383(6) .
C9 C10 1.380(7) .
C9 N2 1.397(5) .
C10 C11 1.365(6) .
C12 C14 1.384(7) .
C12 N2 1.392(5) .
C12 C13 1.404(6) .
C13 C22 1.378(6) 3
C14 C15 1.376(6) .
C15 C21 1.389(6) 3
C16 N3 1.349(6) .
C16 C17 1.377(6) .
C17 C18 1.372(6) .
C18 C19 1.398(6) .
C18 C21 1.478(5) .
C19 C20 1.383(6) .
C20 N3 1.340(6) .
C21 C22 1.386(6) .
C21 C15 1.389(6) 3_445
C22 C13 1.378(6) 3_445
C23 O2 1.249(6) .
C23 O1 1.280(5) .
C23 C24 1.484(6) .
C24 C29 1.385(6) .
C24 C25 1.394(6) .
C25 C26 1.368(7) .
C26 C27 1.403(6) .
C27 N4 1.377(6) .
C27 C28 1.391(5) .
C28 C29 1.382(6) .
C30 C34 1.378(7) 1_455
C30 N4 1.394(6) .
C30 C36 1.389(7) 1_455
C31 O4 1.237(6) .
C31 O3 1.274(6) .
C31 C32 1.496(6) .
C32 C35 1.383(6) .
C32 C33 1.389(6) .
C33 C34 1.404(7) .
C34 C30 1.378(7) 1_655
C35 C36 1.374(7) .
C36 C30 1.389(7) 1_655
C37 N7 1.357(5) .
C37 C38 1.365(6) .
C38 C39 1.384(6) .
C39 C40 1.405(6) .
C39 C42 1.479(6) .
C40 C41 1.368(6) .
C41 N7 1.326(6) .
C42 C43 1.370(6) .
C42 C45 1.407(6) .
C43 C44 1.378(6) .
C44 C58 1.416(6) 3_455
C45 C46 1.365(6) .
C46 C58 1.387(6) 3_455
C47 N5 1.340(6) .
C47 C48 1.378(6) .
C48 C49 1.378(6) .
C49 C50 1.387(6) .
C49 C52 1.483(5) .
C50 C51 1.371(6) .
C51 N5 1.330(6) .
C52 C53 1.396(6) .
C52 C57 1.404(6) .
C53 C54 1.375(6) .
C54 C55 1.401(7) .
C55 C56 1.383(6) .
C55 N6 1.386(5) .
C56 C57 1.368(6) .
C58 N6 1.382(5) .
C58 C46 1.387(6) 3_545
C58 C44 1.416(6) 3_545
C59 O6 1.236(6) .
C59 O5 1.284(5) .
C59 C60 1.474(7) .
C60 C65 1.387(6) .
C60 C61 1.402(6) .
C61 C62 1.342(7) .
C62 C63 1.387(6) .
C63 N8 1.377(6) .
C63 C64 1.408(6) .
C64 C65 1.367(7) .
C66 C71 1.383(8) .
C66 N8 1.386(6) .
C66 C67 1.399(7) .
C67 C68 1.387(8) .
C68 C69 1.375(8) .
C69 C70 1.394(8) .
C69 C72 1.540(8) 1_655
C70 C71 1.390(8) .
C72 O8 1.235(8) .
C72 O7 1.251(7) .
C72 C69 1.540(8) 1_455
C73 N9 1.335(5) .
C73 C74 1.380(6) .
C74 C75 1.386(7) .
C75 C76 1.386(7) .
C75 C78 1.481(6) .
C76 C77 1.378(6) .
C77 N9 1.330(6) .
C78 C83 1.382(6) .
C78 C79 1.389(6) .
C79 C80 1.379(7) .
C80 C81 1.404(7) .
C81 N10 1.385(5) .
C81 C82 1.391(6) .
C82 C83 1.391(6) .
C84 C89 1.383(7) .
C84 N10 1.383(6) 3_545
C84 C85 1.416(7) .
C85 C86 1.369(6) .
C86 C87 1.365(7) .
C87 C88 1.404(6) .
C87 C92 1.476(5) .
C88 C89 1.377(6) .
C90 N11 1.332(6) .
C90 C91 1.381(6) .
C91 C92 1.386(7) .
C92 C93 1.381(6) .
C93 C94 1.381(6) .
C94 N11 1.320(6) .
C95 O11 1.231(5) .
C95 O12 1.262(5) .
C95 C96 1.488(6) .
C96 C101 1.384(6) .
C96 C97 1.395(6) .
C97 C98 1.345(7) .
C98 C99 1.410(7) .
C99 C100 1.362(7) .
C99 N12 1.415(6) .
C100 C101 1.382(7) .
C102 O10 1.218(6) .
C102 O9 1.285(5) .
C102 C103 1.495(6) .
C103 C104 1.385(6) .
C103 C108 1.402(7) .
C104 C105 1.392(6) 1_655
C105 C106 1.387(6) .
C105 C104 1.392(6) 1_455
C106 C107 1.393(6) 1_455
C106 N12 1.399(6) .
C107 C108 1.373(7) .
C107 C106 1.393(6) 1_655
Cd1 O1 2.214(4) .
Cd1 N1 2.239(3) .
Cd1 N3 2.276(3) .
Cd1 O3 2.316(3) .
Cd1 O4 2.391(3) .
Cd2 O5 2.213(4) .
Cd2 N7 2.226(3) .
Cd2 N5 2.293(4) .
Cd2 O7 2.300(5) .
Cd2 O8 2.467(4) .
Cd2 O6 2.595(3) .
Cd3 O9 2.210(3) .
Cd3 N9 2.249(3) .
Cd3 N11 2.294(4) .
Cd3 O11 2.331(3) .
N10 C84 1.383(6) 3_455
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4 H4A O10 0.83(5) 2.47(5) 3.231(5) 153(4) 1_455
N10 H10A O5 0.78(6) 2.19(6) 2.881(6) 149(6) 4_565
N6 H6A O9 0.863(10) 1.977(15) 2.833(6) 171(5) 2_565
N2 H2A O1 0.79(4) 2.06(4) 2.840(6) 169(4) 2_574
