#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:01:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180408 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/77/7207720.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_7207720
loop_
_publ_author_name
'Croitor, Lilia'
'Coropceanu, Eduard B.'
'Siminel, Anatolii V.'
'Kulikova, Olga'
'Zelentsov, Vyacheslav I.'
'Datsko, Tatiana'
'Fonari, Marina S.'
_publ_section_title
;
 1,2-Cyclohexanedionedioxime as a useful co-ligand for fabrication of
 one-dimensional Zn(ii) and Cd(ii) coordination polymers with
 wheel-and-axle topology and luminescent properties
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              3750
_journal_paper_doi               10.1039/c2ce00020b
_journal_volume                  14
_journal_year                    2012
_chemical_formula_moiety         '2(C20 H24 Cd N4 O6), C3 H7 N O'
_chemical_formula_sum            'C43 H55 Cd2 N9 O13'
_chemical_formula_weight         1130.76
_chemical_name_common
;
catena{(mu2-1,2-bis(pyridyl)-ethane)-(1,2-cyclohexanedione dioxime)-
(di-formate)-cadmium(II)} dimethylformamide solvate
;
_chemical_name_systematic
;
catena{(mu2-1,2-bis(pyridyl)-ethane)-(1,2-cyclohexanedione dioxime)-
(di-formate)-cadmium(II)} dimethylformamide solvate
;
_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                91.493(6)
_cell_angle_beta                 110.928(7)
_cell_angle_gamma                109.633(7)
_cell_formula_units_Z            2
_cell_length_a                   13.8493(11)
_cell_length_b                   13.9797(10)
_cell_length_c                   15.3847(12)
_cell_measurement_reflns_used    7283
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8236
_cell_measurement_theta_min      2.9579
_cell_volume                     2584.0(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17490
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9107
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0461P)²+1.4735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                7380
_reflns_number_total             9107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce00020b.txt
_cod_data_source_block           381
_cod_original_cell_volume        2584.0(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7207720
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
Cd1A Cd 0.28332(2) 0.347065(17) 0.11069(2) 0.05294(10) Uani 1 1 d . . .
O1A O 0.4560(3) 0.3729(2) -0.0066(2) 0.0804(9) Uani 1 1 d . . .
H1A H 0.4980 0.4017 0.0475 0.121 Uiso 1 1 calc R . .
O2A O 0.0229(3) 0.2516(3) -0.0604(3) 0.0902(10) Uani 1 1 d . . .
H2A H 0.0147 0.2620 -0.0112 0.135 Uiso 1 1 calc R . .
O3A O 0.4483(3) 0.4096(2) 0.2313(2) 0.0837(9) Uani 1 1 d . . .
O4A O 0.5739(4) 0.4452(4) 0.1686(3) 0.1272(16) Uani 1 1 d . . .
O5A O 0.1834(3) 0.3069(3) 0.2016(3) 0.0880(10) Uani 1 1 d . . .
O6A O 0.0114(4) 0.2740(4) 0.0997(4) 0.1184(14) Uani 1 1 d . . .
N1A N 0.3477(3) 0.3474(2) -0.0158(2) 0.0586(8) Uani 1 1 d . . .
N2A N 0.1349(3) 0.2828(2) -0.0422(3) 0.0614(9) Uani 1 1 d . . .
N3A N 0.2750(3) 0.5112(2) 0.1074(2) 0.0542(8) Uani 1 1 d . C .
N4A N 0.2838(3) 1.1789(2) 0.1057(3) 0.0623(9) Uani 1 1 d . . .
C1A C 0.2762(4) 0.3021(3) -0.0990(3) 0.0602(10) Uani 1 1 d . B .
C2A C 0.1579(4) 0.2697(3) -0.1136(3) 0.0656(11) Uani 1 1 d . B .
C3A C 0.0693(5) 0.2207(5) -0.2097(4) 0.120(2) Uani 1 1 d . . .
H3A H 0.0357 0.2694 -0.2366 0.144 Uiso 0.50 1 calc PR A 1
H3B H 0.0117 0.1612 -0.2042 0.144 Uiso 0.50 1 calc PR A 1
H3C H 0.0361 0.1473 -0.2109 0.144 Uiso 0.50 1 d PR A 2
H3D H 0.0117 0.2490 -0.2207 0.144 Uiso 0.50 1 d PR A 2
C4A C 0.1202(17) 0.1855(13) -0.2785(11) 0.119(4) Uani 0.50 1 d P B 1
H4A1 H 0.1262 0.1197 -0.2657 0.143 Uiso 0.50 1 calc PR B 1
H4A2 H 0.0680 0.1749 -0.3432 0.143 Uiso 0.50 1 calc PR B 1
C5A C 0.2233(14) 0.2534(12) -0.2709(13) 0.119(4) Uani 0.50 1 d P B 1
H5A1 H 0.2155 0.3163 -0.2916 0.143 Uiso 0.50 1 calc PR B 1
H5A2 H 0.2469 0.2234 -0.3134 0.143 Uiso 0.50 1 calc PR B 1
C41 C 0.1092(15) 0.2366(13) -0.2851(12) 0.119(4) Uani 0.50 1 d P B 2
H41 H 0.1366 0.3093 -0.2890 0.143 Uiso 0.50 1 calc PR B 2
H42 H 0.0496 0.2000 -0.3450 0.143 Uiso 0.50 1 calc PR B 2
C51 C 0.2053(15) 0.1942(12) -0.2618(13) 0.119(4) Uani 0.50 1 d P B 2
H51 H 0.2233 0.1871 -0.3164 0.143 Uiso 0.50 1 calc PR B 2
H52 H 0.1846 0.1278 -0.2416 0.143 Uiso 0.50 1 calc PR B 2
C6A C 0.3089(5) 0.2792(4) -0.1776(4) 0.1000(17) Uani 1 1 d . . .
H6A H 0.3712 0.3388 -0.1760 0.120 Uiso 0.50 1 calc PR B 1
H6B H 0.3346 0.2225 -0.1658 0.120 Uiso 0.50 1 calc PR B 1
H6C H 0.3682 0.2529 -0.1539 0.120 Uiso 0.50 1 d PR B 2
H6D H 0.3366 0.3422 -0.2010 0.120 Uiso 0.50 1 d PR B 2
C7A C 0.5438(5) 0.4434(3) 0.2332(4) 0.0816(15) Uani 1 1 d . . .
H7A H 0.6002 0.4714 0.2927 0.098 Uiso 1 1 calc R . .
C8A C 0.0818(6) 0.2825(4) 0.1775(5) 0.0949(18) Uani 1 1 d . . .
H8A H 0.0557 0.2690 0.2256 0.114 Uiso 1 1 calc R . .
C9A C 0.1892(4) 0.5314(3) 0.1103(3) 0.0705(12) Uani 1 1 d . . .
H9A H 0.1269 0.4764 0.1078 0.085 Uiso 1 1 calc R . .
C10A C 0.1868(4) 0.6286(3) 0.1167(4) 0.0897(16) Uani 1 1 d . C .
H10A H 0.1235 0.6382 0.1168 0.108 Uiso 1 1 calc R . .
C11A C 0.2788(4) 0.7117(3) 0.1231(4) 0.0805(14) Uani 1 1 d D . .
C12A C 0.3661(4) 0.6903(3) 0.1154(3) 0.0728(13) Uani 1 1 d . C .
H12A H 0.4279 0.7436 0.1147 0.087 Uiso 1 1 calc R . .
C13A C 0.3620(4) 0.5903(3) 0.1087(3) 0.0623(11) Uani 1 1 d . . .
H13A H 0.4224 0.5779 0.1051 0.075 Uiso 1 1 calc R C .
C14A C 0.2847(5) 0.8234(4) 0.1446(4) 0.0747(12) Uani 0.824(6) 1 d PD C 1
H14A H 0.2249 0.8225 0.1637 0.090 Uiso 0.824(6) 1 calc PR C 1
H14B H 0.3551 0.8640 0.1952 0.090 Uiso 0.824(6) 1 calc PR C 1
C15A C 0.2740(5) 0.8690(4) 0.0563(4) 0.0747(12) Uani 0.824(6) 1 d PD C 1
H15A H 0.2040 0.8285 0.0052 0.090 Uiso 0.824(6) 1 calc PR C 1
H15B H 0.3345 0.8714 0.0374 0.090 Uiso 0.824(6) 1 calc PR C 1
C141 C 0.272(3) 0.8073(13) 0.0719(15) 0.0747(12) Uani 0.176(6) 1 d PD C 2
H14C H 0.3300 0.8302 0.0468 0.090 Uiso 0.176(6) 1 calc PR C 2
H14D H 0.2004 0.7901 0.0206 0.090 Uiso 0.176(6) 1 calc PR C 2
C151 C 0.290(3) 0.8907(14) 0.1490(13) 0.0747(12) Uani 0.176(6) 1 d PD C 2
H15C H 0.3630 0.9118 0.1998 0.090 Uiso 0.176(6) 1 calc PR C 2
H15D H 0.2326 0.8705 0.1742 0.090 Uiso 0.176(6) 1 calc PR C 2
C16A C 0.2788(5) 0.9789(3) 0.0804(5) 0.1021(19) Uani 1 1 d D . .
C17A C 0.1874(5) 0.9986(3) 0.0799(5) 0.111(2) Uani 1 1 d . C .
H17A H 0.1218 0.9442 0.0710 0.133 Uiso 1 1 calc R . .
C18A C 0.1928(4) 1.0980(3) 0.0925(4) 0.0779(14) Uani 1 1 d . . .
H18A H 0.1299 1.1091 0.0917 0.093 Uiso 1 1 calc R C .
C19A C 0.3722(4) 1.1597(3) 0.1103(4) 0.0790(14) Uani 1 1 d . . .
H19A H 0.4375 1.2156 0.1215 0.095 Uiso 1 1 calc R C .
C20A C 0.3742(5) 1.0628(3) 0.0997(5) 0.109(2) Uani 1 1 d . C .
H20A H 0.4399 1.0541 0.1055 0.131 Uiso 1 1 calc R . .
Cd1B Cd 0.25281(2) 0.84804(2) 0.60166(2) 0.05809(11) Uani 1 1 d . . .
O1B O 0.1382(3) 0.5912(2) 0.5254(2) 0.1045(13) Uani 1 1 d . . .
H1B H 0.1482 0.6169 0.4806 0.157 Uiso 1 1 calc R . .
O2B O 0.3234(3) 0.8727(2) 0.8388(2) 0.0969(11) Uani 1 1 d . . .
H2B H 0.3500 0.9312 0.8287 0.145 Uiso 1 1 calc R . .
O3B O 0.2163(3) 0.8567(3) 0.4480(3) 0.0949(11) Uani 1 1 d . . .
O4B O 0.1465(5) 0.6922(4) 0.3898(3) 0.152(2) Uani 1 1 d . . .
O5B O 0.3159(3) 1.0205(3) 0.6375(3) 0.0906(10) Uani 1 1 d . . .
O6B O 0.4027(4) 1.0503(3) 0.7931(4) 0.1200(15) Uani 1 1 d . . .
N1B N 0.1888(3) 0.6657(2) 0.6039(2) 0.0615(8) Uani 1 1 d . . .
N2B N 0.2754(3) 0.8044(2) 0.7562(2) 0.0608(8) Uani 1 1 d . . .
N3B N 0.4298(3) 0.8577(3) 0.6209(2) 0.0585(8) Uani 1 1 d . . .
N4B N 1.0720(3) 0.8383(3) 0.5777(3) 0.0779(11) Uani 1 1 d . . .
C1B C 0.1791(4) 0.6337(3) 0.6784(3) 0.0623(10) Uani 1 1 d . E .
C2B C 0.2320(3) 0.7101(3) 0.7651(3) 0.0602(10) Uani 1 1 d . E .
C3B C 0.2298(6) 0.6759(4) 0.8550(4) 0.109(2) Uani 1 1 d . . .
H31B H 0.3049 0.7044 0.9026 0.131 Uiso 0.50 1 calc PR D 1
H32B H 0.1850 0.7049 0.8748 0.131 Uiso 0.50 1 calc PR D 1
H33B H 0.2027 0.7183 0.8838 0.131 Uiso 0.50 1 calc PR D 2
H34B H 0.3052 0.6872 0.8976 0.131 Uiso 0.50 1 calc PR D 2
C4B C 0.189(4) 0.571(3) 0.853(2) 0.136(8) Uani 0.50 1 d P E 1
H4B1 H 0.1789 0.5553 0.9106 0.163 Uiso 0.50 1 calc PR E 1
H4B2 H 0.2399 0.5410 0.8450 0.163 Uiso 0.50 1 calc PR E 1
C5B C 0.071(3) 0.5269(17) 0.7632(15) 0.136(8) Uani 0.50 1 d P E 1
H5B1 H 0.0253 0.4584 0.7668 0.163 Uiso 0.50 1 calc PR E 1
H5B2 H 0.0303 0.5724 0.7569 0.163 Uiso 0.50 1 calc PR E 1
C42 C 0.154(4) 0.558(3) 0.843(2) 0.136(8) Uani 0.50 1 d P E 2
H42A H 0.2006 0.5272 0.8868 0.163 Uiso 0.50 1 calc PR E 2
H42B H 0.0972 0.5573 0.8664 0.163 Uiso 0.50 1 calc PR E 2
C52 C 0.109(3) 0.5018(18) 0.7719(15) 0.136(8) Uani 0.50 1 d P E 2
H52A H 0.0302 0.4769 0.7610 0.163 Uiso 0.50 1 calc PR E 2
H52B H 0.1312 0.4432 0.7833 0.163 Uiso 0.50 1 calc PR E 2
C6B C 0.1141(6) 0.5254(4) 0.6807(4) 0.126(3) Uani 1 1 d . . .
H61B H 0.1607 0.4847 0.6920 0.151 Uiso 0.50 1 calc PR E 1
H62B H 0.0516 0.4951 0.6208 0.151 Uiso 0.50 1 calc PR E 1
H63B H 0.0387 0.5072 0.6347 0.151 Uiso 0.50 1 calc PR E 2
H64B H 0.1458 0.4812 0.6605 0.151 Uiso 0.50 1 calc PR E 2
C7B C 0.1791(5) 0.7835(6) 0.3862(4) 0.104(2) Uani 1 1 d . . .
H7B H 0.1750 0.7996 0.3271 0.125 Uiso 1 1 calc R . .
C8B C 0.3770(5) 1.0763(4) 0.7161(5) 0.0902(17) Uani 1 1 d . . .
H8B H 0.4065 1.1465 0.7154 0.108 Uiso 1 1 calc R . .
C9B C 0.4653(4) 0.7813(4) 0.6426(4) 0.0817(14) Uani 1 1 d . . .
H9B H 0.4181 0.7218 0.6533 0.098 Uiso 1 1 calc R . .
C10B C 0.5697(4) 0.7858(4) 0.6502(4) 0.0901(16) Uani 1 1 d . . .
H10B H 0.5909 0.7300 0.6654 0.108 Uiso 1 1 calc R . .
C11B C 0.6409(4) 0.8718(4) 0.6355(3) 0.0734(13) Uani 1 1 d . . .
C12B C 0.6040(4) 0.9511(4) 0.6132(4) 0.0809(14) Uani 1 1 d . . .
H12B H 0.6497 1.0113 0.6021 0.097 Uiso 1 1 calc R . .
C13B C 0.5003(4) 0.9417(3) 0.6072(3) 0.0729(12) Uani 1 1 d . . .
H13B H 0.4779 0.9970 0.5927 0.088 Uiso 1 1 calc R . .
C14B C 0.7548(4) 0.8787(5) 0.6421(4) 0.1003(18) Uani 1 1 d . . .
H141 H 0.8060 0.9498 0.6638 0.120 Uiso 1 1 calc R . .
H142 H 0.7819 0.8382 0.6883 0.120 Uiso 1 1 calc R . .
C15B C 0.7534(5) 0.8420(5) 0.5517(5) 0.112(2) Uani 1 1 d . . .
H151 H 0.7318 0.8859 0.5069 0.135 Uiso 1 1 calc R . .
H152 H 0.6978 0.7729 0.5277 0.135 Uiso 1 1 calc R . .
C16B C 0.8648(4) 0.8408(5) 0.5589(4) 0.0970(17) Uani 1 1 d . . .
C17B C 0.8777(4) 0.7550(5) 0.5350(4) 0.0940(16) Uani 1 1 d . F .
H17B H 0.8165 0.6934 0.5117 0.113 Uiso 1 1 calc R . .
C18B C 0.9813(4) 0.7571(5) 0.5444(4) 0.0934(16) Uani 1 1 d . F .
H18B H 0.9865 0.6959 0.5255 0.112 Uiso 1 1 calc R . .
C19B C 1.0699(9) 0.9068(9) 0.6395(10) 0.099(2) Uani 0.50 1 d P F 1
H19B H 1.1360 0.9517 0.6858 0.119 Uiso 0.50 1 calc PR F 1
C20B C 0.9661(9) 0.9105(9) 0.6339(10) 0.099(2) Uani 0.50 1 d P F 1
H20B H 0.9633 0.9563 0.6770 0.119 Uiso 0.50 1 calc PR F 1
C191 C 1.0477(9) 0.9271(9) 0.5654(10) 0.099(2) Uani 0.50 1 d P F 2
H191 H 1.1026 0.9867 0.5635 0.119 Uiso 0.50 1 calc PR F 2
C201 C 0.9475(9) 0.9308(9) 0.5559(9) 0.099(2) Uani 0.50 1 d P F 2
H201 H 0.9342 0.9916 0.5476 0.119 Uiso 0.50 1 calc PR F 2
O1D O 0.5659(9) 0.6618(8) 0.3616(7) 0.188(4) Uani 0.677(6) 1 d PD G 1
N1D N 0.4065(12) 0.6229(9) 0.3810(10) 0.157(5) Uani 0.677(6) 1 d PD G 1
C1D C 0.4780(13) 0.6020(12) 0.3648(11) 0.169(3) Uani 0.677(6) 1 d PD G 1
H1D H 0.4649 0.5322 0.3534 0.203 Uiso 0.677(6) 1 calc PR G 1
C2D C 0.3032(12) 0.5490(11) 0.3781(10) 0.169(3) Uani 0.677(6) 1 d PD G 1
H2D1 H 0.2997 0.5559 0.4390 0.253 Uiso 0.677(6) 1 calc PR G 1
H2D2 H 0.2989 0.4807 0.3612 0.253 Uiso 0.677(6) 1 calc PR G 1
H2D3 H 0.2421 0.5612 0.3320 0.253 Uiso 0.677(6) 1 calc PR G 1
C3D C 0.4186(9) 0.7342(8) 0.3882(9) 0.169(3) Uani 0.677(6) 1 d PD G 1
H3D1 H 0.3717 0.7454 0.3293 0.253 Uiso 0.677(6) 1 calc PR G 1
H3D2 H 0.4947 0.7769 0.4022 0.253 Uiso 0.677(6) 1 calc PR G 1
H3D3 H 0.3972 0.7512 0.4376 0.253 Uiso 0.677(6) 1 calc PR G 1
O1S O 0.5954(9) 0.5972(8) 0.4376(10) 0.188(4) Uani 0.323(6) 1 d PRD G -2
N1S N 0.4269(13) 0.5635(8) 0.4112(8) 0.157(5) Uani 0.323(6) 1 d PRD G -2
C1S C 0.5060(10) 0.5420(8) 0.4413(9) 0.169(3) Uani 0.323(6) 1 d PRD G -2
H1S H 0.5018 0.4828 0.4683 0.203 Uiso 0.323(6) 1 calc PR G -2
C2S C 0.3249(19) 0.500(2) 0.417(2) 0.169(3) Uani 0.323(6) 1 d PD G -2
H2S1 H 0.3174 0.5297 0.4704 0.253 Uiso 0.323(6) 1 calc PR G -2
H2S2 H 0.3253 0.4324 0.4248 0.253 Uiso 0.323(6) 1 calc PR G -2
H2S3 H 0.2636 0.4962 0.3605 0.253 Uiso 0.323(6) 1 calc PR G -2
C3S C 0.413(4) 0.662(2) 0.383(3) 0.169(3) Uani 0.323(6) 1 d PD G -2
H3S1 H 0.3522 0.6473 0.3234 0.253 Uiso 0.323(6) 1 calc PR G -2
H3S2 H 0.4802 0.7075 0.3787 0.253 Uiso 0.323(6) 1 calc PR G -2
H3S3 H 0.3984 0.6951 0.4301 0.253 Uiso 0.323(6) 1 calc PR G -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'
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
O3A Cd1A O5A 95.11(14) . .
O3A Cd1A N3A 90.79(11) . .
O5A Cd1A N3A 92.26(11) . .
O3A Cd1A N4A 92.24(11) . 1_545
O5A Cd1A N4A 88.30(12) . 1_545
N3A Cd1A N4A 176.85(11) . 1_545
O3A Cd1A N2A 165.20(13) . .
O5A Cd1A N2A 99.41(14) . .
N3A Cd1A N2A 91.52(11) . .
N4A Cd1A N2A 85.33(11) 1_545 .
O3A Cd1A N1A 98.50(13) . .
O5A Cd1A N1A 163.74(13) . .
N3A Cd1A N1A 96.40(11) . .
N4A Cd1A N1A 82.33(11) 1_545 .
N2A Cd1A N1A 66.71(12) . .
N1A O1A H1A 109.5 . .
N2A O2A H2A 109.5 . .
C7A O3A Cd1A 131.2(4) . .
C8A O5A Cd1A 128.1(4) . .
C1A N1A O1A 113.5(3) . .
C1A N1A Cd1A 118.6(3) . .
O1A N1A Cd1A 126.5(2) . .
C2A N2A O2A 115.1(4) . .
C2A N2A Cd1A 119.2(3) . .
O2A N2A Cd1A 125.6(3) . .
C9A N3A C13A 117.2(3) . .
C9A N3A Cd1A 123.0(2) . .
C13A N3A Cd1A 119.6(3) . .
C19A N4A C18A 116.6(3) . .
C19A N4A Cd1A 121.9(3) . 1_565
C18A N4A Cd1A 121.4(3) . 1_565
N1A C1A C2A 116.7(4) . .
N1A C1A C6A 122.8(4) . .
C2A C1A C6A 120.5(4) . .
N2A C2A C1A 117.8(4) . .
N2A C2A C3A 122.2(5) . .
C1A C2A C3A 120.0(5) . .
C41 C3A C2A 113.9(9) . .
C41 C3A C4A 29.0(8) . .
C2A C3A C4A 111.0(8) . .
C41 C3A H3A 82.0 . .
C2A C3A H3A 109.4 . .
C4A C3A H3A 109.4 . .
C41 C3A H3B 128.9 . .
C2A C3A H3B 109.4 . .
C4A C3A H3B 109.4 . .
H3A C3A H3B 108.0 . .
C41 C3A H3C 108.8 . .
C2A C3A H3C 109.1 . .
C4A C3A H3C 83.7 . .
H3A C3A H3C 130.6 . .
H3B C3A H3C 28.6 . .
C41 C3A H3D 108.9 . .
C2A C3A H3D 108.3 . .
C4A C3A H3D 132.3 . .
H3A C3A H3D 29.9 . .
H3B C3A H3D 81.0 . .
H3C C3A H3D 107.7 . .
C5A C4A C3A 115.6(13) . .
C5A C4A H4A1 108.4 . .
C3A C4A H4A1 108.4 . .
C5A C4A H4A2 108.4 . .
C3A C4A H4A2 108.4 . .
H4A1 C4A H4A2 107.4 . .
C4A C5A C6A 114.7(17) . .
C4A C5A H5A1 108.6 . .
C6A C5A H5A1 108.6 . .
C4A C5A H5A2 108.6 . .
C6A C5A H5A2 108.6 . .
H5A1 C5A H5A2 107.6 . .
C3A C41 C51 106.9(15) . .
C3A C41 H41 110.3 . .
C51 C41 H41 110.3 . .
C3A C41 H42 110.3 . .
C51 C41 H42 110.3 . .
H41 C41 H42 108.6 . .
C41 C51 C6A 104.6(11) . .
C41 C51 H51 110.8 . .
C6A C51 H51 110.8 . .
C41 C51 H52 110.8 . .
C6A C51 H52 110.8 . .
H51 C51 H52 108.9 . .
C5A C6A C1A 115.9(8) . .
C5A C6A C51 30.2(9) . .
C1A C6A C51 111.0(8) . .
C5A C6A H6A 108.3 . .
C1A C6A H6A 108.3 . .
C51 C6A H6A 133.4 . .
C5A C6A H6B 108.3 . .
C1A C6A H6B 108.3 . .
C51 C6A H6B 82.9 . .
H6A C6A H6B 107.4 . .
C5A C6A H6C 127.4 . .
C1A C6A H6C 109.3 . .
C51 C6A H6C 108.6 . .
H6A C6A H6C 80.2 . .
H6B C6A H6C 28.8 . .
C5A C6A H6D 81.2 . .
C1A C6A H6D 109.4 . .
C51 C6A H6D 110.3 . .
H6A C6A H6D 30.7 . .
H6B C6A H6D 131.3 . .
H6C C6A H6D 108.1 . .
O4A C7A O3A 128.8(5) . .
O4A C7A H7A 115.6 . .
O3A C7A H7A 115.6 . .
O6A C8A O5A 128.9(6) . .
O6A C8A H8A 115.6 . .
O5A C8A H8A 115.6 . .
N3A C9A C10A 123.9(4) . .
N3A C9A H9A 118.1 . .
C10A C9A H9A 118.1 . .
C9A C10A C11A 119.4(4) . .
C9A C10A H10A 120.3 . .
C11A C10A H10A 120.3 . .
C10A C11A C12A 116.7(4) . .
C10A C11A C14A 120.4(4) . .
C12A C11A C14A 122.7(4) . .
C10A C11A C141 123.7(12) . .
C12A C11A C141 106.7(11) . .
C14A C11A C141 40.0(7) . .
C13A C12A C11A 120.2(4) . .
C13A C12A H12A 119.9 . .
C11A C12A H12A 119.9 . .
N3A C13A C12A 122.4(4) . .
N3A C13A H13A 118.8 . .
C12A C13A H13A 118.8 . .
C15A C14A C11A 107.6(4) . .
C15A C14A H14A 110.2 . .
C11A C14A H14A 110.2 . .
C15A C14A H14B 110.2 . .
C11A C14A H14B 110.2 . .
H14A C14A H14B 108.5 . .
C14A C15A C16A 105.7(4) . .
C14A C15A H15A 110.6 . .
C16A C15A H15A 110.6 . .
C14A C15A H15B 110.6 . .
C16A C15A H15B 110.6 . .
H15A C15A H15B 108.7 . .
C151 C141 C11A 104.7(13) . .
C151 C141 H14C 110.8 . .
C11A C141 H14C 110.8 . .
C151 C141 H14D 110.8 . .
C11A C141 H14D 110.8 . .
H14C C141 H14D 108.9 . .
C141 C151 C16A 95.9(11) . .
C141 C151 H15C 112.6 . .
C16A C151 H15C 112.6 . .
C141 C151 H15D 112.6 . .
C16A C151 H15D 112.6 . .
H15C C151 H15D 110.1 . .
C20A C16A C17A 116.4(4) . .
C20A C16A C15A 120.9(5) . .
C17A C16A C15A 122.7(5) . .
C20A C16A C151 115.6(11) . .
C17A C16A C151 105.7(11) . .
C15A C16A C151 50.6(7) . .
C18A C17A C16A 120.4(5) . .
C18A C17A H17A 119.8 . .
C16A C17A H17A 119.8 . .
N4A C18A C17A 122.8(4) . .
N4A C18A H18A 118.6 . .
C17A C18A H18A 118.6 . .
N4A C19A C20A 124.3(4) . .
N4A C19A H19A 117.8 . .
C20A C19A H19A 117.8 . .
C16A C20A C19A 119.4(5) . .
C16A C20A H20A 120.3 . .
C19A C20A H20A 120.3 . .
O5B Cd1B O3B 91.09(15) . .
O5B Cd1B N3B 89.86(12) . .
O3B Cd1B N3B 88.55(13) . .
O5B Cd1B N4B 90.19(13) . 1_455
O3B Cd1B N4B 89.88(14) . 1_455
N3B Cd1B N4B 178.43(12) . 1_455
O5B Cd1B N1B 165.49(13) . .
O3B Cd1B N1B 103.21(14) . .
N3B Cd1B N1B 92.93(11) . .
N4B Cd1B N1B 87.40(13) 1_455 .
O5B Cd1B N2B 99.64(13) . .
O3B Cd1B N2B 169.22(13) . .
N3B Cd1B N2B 92.50(11) . .
N4B Cd1B N2B 89.03(13) 1_455 .
N1B Cd1B N2B 66.03(11) . .
N1B O1B H1B 109.5 . .
N2B O2B H2B 109.5 . .
C7B O3B Cd1B 125.1(4) . .
C8B O5B Cd1B 128.3(4) . .
C1B N1B O1B 114.7(3) . .
C1B N1B Cd1B 119.0(3) . .
O1B N1B Cd1B 124.7(3) . .
C2B N2B O2B 114.0(3) . .
C2B N2B Cd1B 119.8(3) . .
O2B N2B Cd1B 125.9(2) . .
C9B N3B C13B 116.5(4) . .
C9B N3B Cd1B 123.2(3) . .
C13B N3B Cd1B 120.3(3) . .
C18B N4B C19B 113.1(6) . .
C18B N4B C191 110.5(6) . .
C19B N4B C191 49.2(6) . .
C18B N4B Cd1B 127.0(3) . 1_655
C19B N4B Cd1B 113.4(6) . 1_655
C191 N4B Cd1B 118.6(5) . 1_655
N1B C1B C2B 117.3(4) . .
N1B C1B C6B 123.6(4) . .
C2B C1B C6B 119.1(4) . .
N2B C2B C1B 116.1(4) . .
N2B C2B C3B 124.3(4) . .
C1B C2B C3B 119.5(4) . .
C4B C3B C2B 116.0(13) . .
C4B C3B C42 14(5) . .
C2B C3B C42 114.0(12) . .
C4B C3B H31B 108.3 . .
C2B C3B H31B 108.3 . .
C42 C3B H31B 120.7 . .
C4B C3B H32B 108.3 . .
C2B C3B H32B 108.3 . .
C42 C3B H32B 96.8 . .
H31B C3B H32B 107.4 . .
C4B C3B H33B 118.8 . .
C2B C3B H33B 108.8 . .
C42 C3B H33B 108.8 . .
H31B C3B H33B 94.2 . .
H32B C3B H33B 14.2 . .
C4B C3B H34B 95.5 . .
C2B C3B H34B 108.8 . .
C42 C3B H34B 108.8 . .
H31B C3B H34B 15.0 . .
H32B C3B H34B 120.0 . .
H33B C3B H34B 107.7 . .
C3B C4B C5B 106(3) . .
C3B C4B H4B1 110.6 . .
C5B C4B H4B1 110.6 . .
C3B C4B H4B2 110.6 . .
C5B C4B H4B2 110.6 . .
H4B1 C4B H4B2 108.7 . .
C6B C5B C4B 100(3) . .
C6B C5B H5B1 111.8 . .
C4B C5B H5B1 111.8 . .
C6B C5B H5B2 111.8 . .
C4B C5B H5B2 111.8 . .
H5B1 C5B H5B2 109.6 . .
C52 C42 C3B 124(2) . .
C52 C42 H42A 106.4 . .
C3B C42 H42A 106.4 . .
C52 C42 H42B 106.4 . .
C3B C42 H42B 106.4 . .
H42A C42 H42B 106.5 . .
C42 C52 C6B 127(2) . .
C42 C52 H52A 105.7 . .
C6B C52 H52A 105.7 . .
C42 C52 H52B 105.7 . .
C6B C52 H52B 105.7 . .
H52A C52 H52B 106.1 . .
C52 C6B C1B 116.8(12) . .
C52 C6B C5B 25.9(18) . .
C1B C6B C5B 107.7(10) . .
C52 C6B H61B 84.3 . .
C1B C6B H61B 110.2 . .
C5B C6B H61B 110.2 . .
C52 C6B H62B 123.0 . .
C1B C6B H62B 110.2 . .
C5B C6B H62B 110.2 . .
H61B C6B H62B 108.5 . .
C52 C6B H63B 108.1 . .
C1B C6B H63B 108.1 . .
C5B C6B H63B 89.8 . .
H61B C6B H63B 128.0 . .
H62B C6B H63B 23.2 . .
C52 C6B H64B 108.1 . .
C1B C6B H64B 108.1 . .
C5B C6B H64B 132.6 . .
H61B C6B H64B 26.7 . .
H62B C6B H64B 85.1 . .
H63B C6B H64B 107.3 . .
O3B C7B O4B 129.7(6) . .
O3B C7B H7B 115.1 . .
O4B C7B H7B 115.1 . .
O6B C8B O5B 128.1(5) . .
O6B C8B H8B 115.9 . .
O5B C8B H8B 115.9 . .
N3B C9B C10B 123.0(4) . .
N3B C9B H9B 118.5 . .
C10B C9B H9B 118.5 . .
C11B C10B C9B 120.0(4) . .
C11B C10B H10B 120.0 . .
C9B C10B H10B 120.0 . .
C10B C11B C12B 116.8(4) . .
C10B C11B C14B 121.4(5) . .
C12B C11B C14B 121.8(4) . .
C13B C12B C11B 120.1(4) . .
C13B C12B H12B 119.9 . .
C11B C12B H12B 119.9 . .
N3B C13B C12B 123.5(4) . .
N3B C13B H13B 118.2 . .
C12B C13B H13B 118.2 . .
C15B C14B C11B 112.3(5) . .
C15B C14B H141 109.1 . .
C11B C14B H141 109.1 . .
C15B C14B H142 109.1 . .
C11B C14B H142 109.1 . .
H141 C14B H142 107.9 . .
C14B C15B C16B 112.8(5) . .
C14B C15B H151 109.0 . .
C16B C15B H151 109.0 . .
C14B C15B H152 109.0 . .
C16B C15B H152 109.0 . .
H151 C15B H152 107.8 . .
C17B C16B C201 113.3(6) . .
C17B C16B C20B 110.6(6) . .
C201 C16B C20B 49.5(6) . .
C17B C16B C15B 122.3(5) . .
C201 C16B C15B 120.3(7) . .
C20B C16B C15B 119.5(6) . .
C16B C17B C18B 120.3(5) . .
C16B C17B H17B 119.8 . .
C18B C17B H17B 119.8 . .
N4B C18B C17B 124.6(5) . .
N4B C18B H18B 117.7 . .
C17B C18B H18B 117.7 . .
N4B C19B C20B 120.0(10) . .
N4B C19B H19B 120.0 . .
C20B C19B H19B 120.0 . .
C19B C20B C16B 118.2(10) . .
C19B C20B H20B 120.9 . .
C16B C20B H20B 120.9 . .
C201 C191 N4B 123.2(10) . .
C201 C191 H191 118.4 . .
N4B C191 H191 118.4 . .
C191 C201 C16B 118.4(10) . .
C191 C201 H201 120.8 . .
C16B C201 H201 120.8 . .
C1D N1D C2D 125.4(13) . .
C1D N1D C3D 116.8(14) . .
C2D N1D C3D 117.0(13) . .
N1D C1D O1D 128.4(16) . .
N1D C1D H1D 115.8 . .
O1D C1D H1D 115.8 . .
C1S N1S C2S 120.4(12) . .
C1S N1S C3S 131.5(19) . .
C2S N1S C3S 107(2) . .
N1S C1S O1S 120.94(19) . .
N1S C1S H1S 119.5 . .
O1S C1S H1S 119.5 . .
N1S C2S H2S1 109.5 . .
N1S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
N1S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
N1S C3S H3S1 109.5 . .
N1S C3S H3S2 109.5 . .
H3S1 C3S H3S2 109.5 . .
N1S C3S H3S3 109.5 . .
H3S1 C3S H3S3 109.5 . .
H3S2 C3S H3S3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1A O3A 2.230(3) .
Cd1A O5A 2.255(3) .
Cd1A N3A 2.337(3) .
Cd1A N4A 2.352(3) 1_545
Cd1A N2A 2.400(3) .
Cd1A N1A 2.412(3) .
O1A N1A 1.373(4) .
O1A H1A 0.8200 .
O2A N2A 1.381(4) .
O2A H2A 0.8200 .
O3A C7A 1.235(6) .
O4A C7A 1.205(6) .
O5A C8A 1.239(7) .
O6A C8A 1.216(7) .
N1A C1A 1.285(5) .
N2A C2A 1.273(5) .
N3A C9A 1.324(5) .
N3A C13A 1.327(5) .
N4A C19A 1.318(5) .
N4A C18A 1.326(5) .
N4A Cd1A 2.352(3) 1_565
C1A C2A 1.474(6) .
C1A C6A 1.496(6) .
C2A C3A 1.498(7) .
C3A C41 1.445(19) .
C3A C4A 1.612(17) .
C3A H3A 0.9700 .
C3A H3B 0.9700 .
C3A H3C 0.9700 .
C3A H3D 0.9700 .
C4A C5A 1.38(3) .
C4A H4A1 0.9700 .
C4A H4A2 0.9700 .
C5A C6A 1.437(17) .
C5A H5A1 0.9700 .
C5A H5A2 0.9700 .
C41 C51 1.57(2) .
C41 H41 0.9700 .
C41 H42 0.9700 .
C51 C6A 1.610(17) .
C51 H51 0.9700 .
C51 H52 0.9700 .
C6A H6A 0.9700 .
C6A H6B 0.9700 .
C6A H6C 0.9700 .
C6A H6D 0.9700 .
C7A H7A 0.9300 .
C8A H8A 0.9300 .
C9A C10A 1.372(5) .
C9A H9A 0.9300 .
C10A C11A 1.376(6) .
C10A H10A 0.9300 .
C11A C12A 1.381(6) .
C11A C14A 1.557(5) .
C11A C141 1.582(14) .
C12A C13A 1.380(5) .
C12A H12A 0.9300 .
C13A H13A 0.9300 .
C14A C15A 1.496(7) .
C14A H14A 0.9700 .
C14A H14B 0.9700 .
C15A C16A 1.545(6) .
C15A H15A 0.9700 .
C15A H15B 0.9700 .
C141 C151 1.534(15) .
C141 H14C 0.9700 .
C141 H14D 0.9700 .
C151 C16A 1.654(14) .
C151 H15C 0.9700 .
C151 H15D 0.9700 .
C16A C20A 1.368(7) .
C16A C17A 1.381(7) .
C17A C18A 1.370(5) .
C17A H17A 0.9300 .
C18A H18A 0.9300 .
C19A C20A 1.372(5) .
C19A H19A 0.9300 .
C20A H20A 0.9300 .
Cd1B O5B 2.247(3) .
Cd1B O3B 2.250(4) .
Cd1B N3B 2.317(3) .
Cd1B N4B 2.353(4) 1_455
Cd1B N1B 2.406(3) .
Cd1B N2B 2.407(3) .
O1B N1B 1.369(4) .
O1B H1B 0.8200 .
O2B N2B 1.370(4) .
O2B H2B 0.8200 .
O3B C7B 1.209(7) .
O4B C7B 1.212(7) .
O5B C8B 1.250(7) .
O6B C8B 1.213(7) .
N1B C1B 1.276(5) .
N2B C2B 1.286(5) .
N3B C9B 1.323(5) .
N3B C13B 1.328(5) .
N4B C18B 1.296(6) .
N4B C19B 1.345(12) .
N4B C191 1.391(12) .
N4B Cd1B 2.353(4) 1_655
C1B C2B 1.469(5) .
C1B C6B 1.489(6) .
C2B C3B 1.482(6) .
C3B C4B 1.38(4) .
C3B C42 1.59(2) .
C3B H31B 0.9700 .
C3B H32B 0.9700 .
C3B H33B 0.9700 .
C3B H34B 0.9700 .
C4B C5B 1.62(7) .
C4B H4B1 0.9700 .
C4B H4B2 0.9700 .
C5B C6B 1.59(2) .
C5B H5B1 0.9700 .
C5B H5B2 0.9700 .
C42 C52 1.16(3) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C52 C6B 1.471(19) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C6B H61B 0.9700 .
C6B H62B 0.9700 .
C6B H63B 0.9700 .
C6B H64B 0.9700 .
C7B H7B 0.9300 .
C8B H8B 0.9300 .
C9B C10B 1.387(6) .
C9B H9B 0.9300 .
C10B C11B 1.358(6) .
C10B H10B 0.9300 .
C11B C12B 1.373(6) .
C11B C14B 1.514(6) .
C12B C13B 1.366(6) .
C12B H12B 0.9300 .
C13B H13B 0.9300 .
C14B C15B 1.461(8) .
C14B H141 0.9700 .
C14B H142 0.9700 .
C15B C16B 1.514(7) .
C15B H151 0.9700 .
C15B H152 0.9700 .
C16B C17B 1.331(7) .
C16B C201 1.404(12) .
C16B C20B 1.453(13) .
C17B C18B 1.380(7) .
C17B H17B 0.9300 .
C18B H18B 0.9300 .
C19B C20B 1.428(13) .
C19B H19B 0.9300 .
C20B H20B 0.9300 .
C191 C201 1.362(13) .
C191 H191 0.9300 .
C201 H201 0.9300 .
O1D C1D 1.243(12) .
N1D C1D 1.223(13) .
N1D C2D 1.440(14) .
N1D C3D 1.504(12) .
C1D H1D 0.9300 .
C2D H2D1 0.9600 .
C2D H2D2 0.9600 .
C2D H2D3 0.9600 .
C3D H3D1 0.9600 .
C3D H3D2 0.9600 .
C3D H3D3 0.9600 .
O1S C1S 1.242(5) .
N1S C1S 1.171(7) .
N1S C2S 1.430(19) .
N1S C3S 1.51(2) .
C1S H1S 0.9300 .
C2S H2S1 0.9600 .
C2S H2S2 0.9600 .
C2S H2S3 0.9600 .
C3S H3S1 0.9600 .
C3S H3S2 0.9600 .
C3S H3S3 0.9600 .
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
O1A H1A O4A 0.82 1.75 2.561(5) 170.4
O2A H2A O6A 0.82 1.73 2.542(6) 171.2
O1B H1B O4B 0.82 1.77 2.564(6) 163.1
O2B H2B O6B 0.82 1.77 2.583(5) 173.2
