#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:26:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179790 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008665.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_7008665
loop_
_publ_author_name
'Yoshikawa, Hirofumi'
'Nishikiori, Shin-ichi'
_publ_section_title
;
 Crystal structures and spectroscopic properties of
 polycyano-polycadmate host clathrates including a CT complex guest of
 methylviologen dication and aromatic donor.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3056
_journal_page_last               3064
_journal_paper_doi               10.1039/b505722a
_journal_year                    2005
_chemical_formula_structural
'(C12 H14 N2) (Cd6 (C N)14 (C6 H7 N)) (C6 H7 N)2'
_chemical_formula_sum            'C44 H35 Cd6 N19'
_chemical_formula_weight         1504.356
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 97.734(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8965(10)
_cell_length_b                   11.7193(14)
_cell_length_c                   52.414(6)
_cell_measurement_reflns_used    10954
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      25.0264
_cell_measurement_theta_min      2.9999
_cell_volume                     5415.0(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Mercury CCD (2x2 bin mode)'
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.1220
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            10031
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    2.347
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6461
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.698
_refine_diff_density_min         -2.108
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         9523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.259
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0918
_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)+(0.0000P)²+281.0233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1927
_refine_ls_wR_factor_ref         0.1939
_reflns_number_gt                9344
_reflns_number_total             9523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b505722a.txt
_cod_data_source_block           antrr
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7008665
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-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 0.32424(10) 0.11561(8) 0.069171(18) 0.0109(2) Uani 1 1 d . . .
Cd2 Cd 0.36123(11) 0.15717(8) 0.179368(18) 0.0118(2) Uani 1 1 d . . .
Cd3 Cd 0.88661(11) 0.44135(8) 0.183231(19) 0.0136(2) Uani 1 1 d . . .
Cd4 Cd 0.83484(11) 0.41036(8) 0.072676(19) 0.0128(2) Uani 1 1 d . . .
Cd5 Cd 0.87510(11) 0.90377(8) 0.210587(19) 0.0143(2) Uani 1 1 d . . .
Cd6 Cd 0.78286(11) 0.86560(8) 0.038954(18) 0.0121(2) Uani 1 1 d . . .
C1 C 0.3469(14) 0.1238(10) 0.1356(2) 0.010(3) Uani 1 1 d . . .
N1 N 0.3402(15) 0.1160(10) 0.1140(3) 0.025(3) Uani 1 1 d . . .
C2 C 0.6408(17) 0.2926(12) 0.0686(3) 0.019(3) Uani 1 1 d . . .
N2 N 0.5361(12) 0.2323(9) 0.0698(2) 0.012(2) Uiso 1 1 d . . .
C3 C -0.0048(16) -0.0477(12) 0.0548(3) 0.017(3) Uani 1 1 d . . .
N3 N 0.1044(14) -0.0022(10) 0.0629(2) 0.020(3) Uani 1 1 d . . .
C4 C 0.2705(15) 0.1312(12) 0.0031(3) 0.017(3) Uani 1 1 d . . .
N4 N 0.2958(14) 0.1265(11) 0.0253(2) 0.022(3) Uani 1 1 d . . .
C5 C 0.5904(16) -0.0785(12) 0.0590(3) 0.019(3) Uani 1 1 d . . .
N5 N 0.4881(14) -0.0413(10) 0.0675(2) 0.022(3) Uani 1 1 d . . .
C6 C 0.0524(19) 0.3277(12) 0.0684(3) 0.022(3) Uani 1 1 d . . .
N6 N 0.1599(13) 0.2769(10) 0.0676(2) 0.016(2) Uani 1 1 d . . .
C7 C 0.1052(17) 0.3740(12) 0.1746(3) 0.018(3) Uani 1 1 d . . .
N7 N 0.2131(14) 0.3245(10) 0.1710(2) 0.021(3) Uani 1 1 d . . .
C8 C 0.0436(17) 0.0015(12) 0.1912(3) 0.019(3) Uani 1 1 d . . .
N8 N 0.1406(14) 0.0538(10) 0.1844(2) 0.020(3) Uani 1 1 d . . .
C9 C 0.6412(18) -0.0286(12) 0.2013(3) 0.018(3) Uani 1 1 d . . .
N9 N 0.5283(14) 0.0130(10) 0.1940(2) 0.019(3) Uani 1 1 d . . .
C10 C 0.6878(16) 0.3317(12) 0.1803(3) 0.016(3) Uani 1 1 d . . .
N10 N 0.5783(14) 0.2716(11) 0.1783(2) 0.023(3) Uani 1 1 d . . .
C11 C 0.8358(15) 0.4530(11) 0.1145(3) 0.017(3) Uani 1 1 d . . .
N11 N 0.8253(13) 0.4664(10) 0.1361(2) 0.017(3) Uani 1 1 d . . .
C12 C 0.8737(17) 0.6267(11) 0.1910(3) 0.017(3) Uani 1 1 d . . .
N12 N 0.8723(15) 0.7218(12) 0.1963(2) 0.025(3) Uani 1 1 d . . .
C13 C 1.0269(16) 0.3977(13) 0.2489(3) 0.020(3) Uani 1 1 d . . .
N13 N 0.9628(16) 0.4036(12) 0.2280(3) 0.031(3) Uani 1 1 d . . .
C14 C 0.8144(15) 0.5811(11) 0.0543(3) 0.014(3) Uani 1 1 d . . .
N14 N 0.8099(13) 0.6779(10) 0.0488(2) 0.018(3) Uani 1 1 d . . .
N101 N 0.4667(14) 0.5210(9) 0.1195(2) 0.017(3) Uani 1 1 d . . .
C101 C 0.4955(15) 0.5732(12) 0.1427(3) 0.016(3) Uani 1 1 d . . .
H101 H 0.4667 0.5378 0.1572 0.020 Uiso 1 1 calc . . .
C102 C 0.5669(16) 0.6781(12) 0.1453(3) 0.017(3) Uani 1 1 d . . .
H102 H 0.5795 0.7161 0.1610 0.020 Uiso 1 1 calc . . .
C103 C 0.6199(15) 0.7260(11) 0.1238(3) 0.014(3) Uani 1 1 d . . .
C104 C 0.5863(15) 0.6707(11) 0.1003(3) 0.015(3) Uani 1 1 d . . .
H104 H 0.6144 0.7033 0.0854 0.018 Uiso 1 1 calc . . .
C105 C 0.5112(14) 0.5672(11) 0.0989(2) 0.010(3) Uiso 1 1 d . . .
H105 H 0.4917 0.5297 0.0832 0.012 Uiso 1 1 calc . . .
N102 N 0.8465(12) 1.0456(9) 0.1276(2) 0.013(2) Uani 1 1 d . . .
C106 C 0.7216(16) 1.0339(12) 0.1390(3) 0.022(3) Uani 1 1 d . . .
H106 H 0.6859 1.0956 0.1476 0.026 Uiso 1 1 calc . . .
C107 C 0.6457(15) 0.9314(11) 0.1381(3) 0.015(3) Uani 1 1 d . . .
H107 H 0.5575 0.9239 0.1457 0.018 Uiso 1 1 calc . . .
C108 C 0.7028(15) 0.8389(12) 0.1257(3) 0.015(3) Uani 1 1 d . . .
C109 C 0.8313(16) 0.8508(12) 0.1141(3) 0.016(3) Uiso 1 1 d . . .
H109 H 0.8676 0.7900 0.1053 0.019 Uiso 1 1 calc . . .
C110 C 0.9083(16) 0.9582(12) 0.1158(3) 0.015(3) Uiso 1 1 d . . .
H110 H 0.9985 0.9677 0.1089 0.019 Uiso 1 1 calc . . .
C111 C 0.3928(17) 0.4074(12) 0.1183(3) 0.022(3) Uani 1 1 d . . .
H111 H 0.3414 0.3945 0.1013 0.033 Uiso 1 1 calc . . .
H121 H 0.3209 0.4047 0.1304 0.033 Uiso 1 1 calc . . .
H131 H 0.4683 0.3494 0.1225 0.033 Uiso 1 1 calc . . .
C112 C 0.9237(18) 1.1601(13) 0.1280(3) 0.025(3) Uani 1 1 d . . .
H112 H 0.8555 1.2181 0.1324 0.038 Uiso 1 1 calc . . .
H122 H 0.9520 1.1759 0.1114 0.038 Uiso 1 1 calc . . .
H132 H 1.0128 1.1592 0.1406 0.038 Uiso 1 1 calc . . .
N201 N 0.2341(15) 0.7201(11) 0.0745(2) 0.024(3) Uani 1 1 d . . .
H201 H 0.2074 0.6588 0.0660 0.037 Uiso 1 1 calc . . .
H211 H 0.2771 0.7746 0.0672 0.037 Uiso 1 1 calc . . .
C201 C 0.2076(15) 0.7313(11) 0.1002(3) 0.015(3) Uani 1 1 d . . .
C202 C 0.1391(16) 0.6461(12) 0.1126(3) 0.022(3) Uani 1 1 d . . .
H202 H 0.1052 0.5807 0.1036 0.027 Uiso 1 1 calc . . .
C203 C 0.1197(17) 0.6557(13) 0.1383(3) 0.025(3) Uani 1 1 d . . .
H203 H 0.0679 0.5987 0.1458 0.030 Uiso 1 1 calc . . .
C204 C 0.1754(17) 0.7480(13) 0.1529(3) 0.022(3) Uani 1 1 d . . .
H204 H 0.1672 0.7519 0.1704 0.026 Uiso 1 1 calc . . .
C205 C 0.2445(16) 0.8353(12) 0.1406(3) 0.018(3) Uani 1 1 d . . .
H205 H 0.2803 0.8995 0.1500 0.021 Uiso 1 1 calc . . .
C206 C 0.2609(16) 0.8280(11) 0.1145(3) 0.018(3) Uani 1 1 d . . .
H206 H 0.3070 0.8871 0.1065 0.021 Uiso 1 1 calc . . .
N301 N 0.3541(15) 0.2295(12) 0.2225(3) 0.028(3) Uani 1 1 d . . .
H301 H 0.2642 0.2030 0.2182 0.042 Uiso 1 1 calc . . .
H311 H 0.3867 0.2846 0.2139 0.042 Uiso 1 1 calc . . .
C301 C 0.4507(17) 0.1814(14) 0.2444(3) 0.025(3) Uani 1 1 d . . .
C302 C 0.398(2) 0.0937(15) 0.2580(3) 0.036(4) Uani 1 1 d . . .
H302 H 0.2991 0.0673 0.2541 0.043 Uiso 1 1 calc . . .
C303 C 0.500(3) 0.0436(17) 0.2786(4) 0.051(6) Uani 1 1 d . . .
H303 H 0.4650 -0.0127 0.2888 0.062 Uiso 1 1 calc . . .
C304 C 0.651(3) 0.0796(18) 0.2831(4) 0.058(6) Uani 1 1 d . . .
H304 H 0.7186 0.0454 0.2958 0.069 Uiso 1 1 calc . . .
C305 C 0.695(3) 0.164(2) 0.2686(4) 0.057(6) Uani 1 1 d . . .
H305 H 0.7950 0.1902 0.2721 0.069 Uiso 1 1 calc . . .
C306 C 0.600(2) 0.2146(16) 0.2491(4) 0.036(4) Uani 1 1 d . . .
H306 H 0.6363 0.2709 0.2390 0.043 Uiso 1 1 calc . . .
N401 N 0.3863(16) 0.4694(13) 0.0369(3) 0.035(3) Uani 1 1 d . . .
H401 H 0.3317 0.4189 0.0432 0.052 Uiso 1 1 calc . . .
H411 H 0.4836 0.4636 0.0393 0.052 Uiso 1 1 calc . . .
C401 C 0.3179(17) 0.5597(13) 0.0230(3) 0.021(3) Uani 1 1 d . . .
C402 C 0.405(2) 0.6431(17) 0.0127(4) 0.038(4) Uani 1 1 d . . .
H402 H 0.5104 0.6368 0.0154 0.045 Uiso 1 1 calc . . .
C403 C 0.341(2) 0.7346(17) -0.0015(3) 0.039(4) Uani 1 1 d . . .
H403 H 0.4007 0.7860 -0.0091 0.046 Uiso 1 1 calc . . .
C404 C 0.1832(19) 0.7482(14) -0.0041(3) 0.033(4) Uani 1 1 d . . .
H404 H 0.1391 0.8131 -0.0122 0.039 Uiso 1 1 calc . . .
C405 C 0.0933(17) 0.6670(15) 0.0050(3) 0.029(4) Uani 1 1 d . . .
H405 H -0.0117 0.6741 0.0022 0.035 Uiso 1 1 calc . . .
C406 C 0.1618(19) 0.5717(13) 0.0188(3) 0.027(4) Uani 1 1 d . . .
H406 H 0.1009 0.5168 0.0251 0.033 Uiso 1 1 calc . . .
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'
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_2
_geom_angle_site_symmetry_3
N1 Cd1 N2 92.6(4) . . .
N1 Cd1 N3 94.5(4) . . .
N1 Cd1 N4 175.6(4) . . .
N1 Cd1 N5 94.9(4) . . .
N1 Cd1 N6 89.3(4) . . .
N2 Cd1 N3 172.9(4) . . .
N2 Cd1 N4 87.8(4) . . .
N2 Cd1 N5 87.4(4) . . .
N2 Cd1 N6 91.5(4) . . .
N3 Cd1 N4 85.2(4) . . .
N3 Cd1 N5 92.5(4) . . .
N3 Cd1 N6 88.1(4) . . .
N4 Cd1 N5 89.5(4) . . .
N4 Cd1 N6 86.4(4) . . .
N5 Cd1 N6 175.8(4) . . .
N7 Cd2 N8 89.7(4) . . .
N7 Cd2 N9 169.3(4) . . .
N7 Cd2 N10 87.8(4) . . .
N7 Cd2 N301 78.4(4) . . .
N7 Cd2 C1 90.1(4) . . .
N8 Cd2 N9 95.5(4) . . .
N8 Cd2 N10 173.9(4) . . .
N8 Cd2 N301 87.1(4) . . .
N8 Cd2 C1 95.1(4) . . .
N9 Cd2 N10 86.1(4) . . .
N9 Cd2 N301 92.4(4) . . .
N9 Cd2 C1 98.8(4) . . .
N10 Cd2 N301 87.0(4) . . .
N10 Cd2 C1 90.5(4) . . .
N301 Cd2 C1 168.3(4) . . .
N11 Cd3 N13 174.6(4) . . .
N11 Cd3 C10 86.1(5) . . .
N11 Cd3 C12 93.3(5) . . .
N11 Cd3 C7 85.4(5) . . 1_655
N13 Cd3 C10 94.6(5) . . .
N13 Cd3 C12 90.9(5) . . .
N13 Cd3 C7 89.6(5) . . 1_655
C10 Cd3 C12 122.0(5) . . .
C7 Cd3 C10 120.4(5) 1_655 . .
C7 Cd3 C12 117.3(5) 1_655 . .
C2 Cd4 C11 97.7(5) . . .
C2 Cd4 C14 120.5(5) . . .
C2 Cd4 C6 113.8(5) . . 1_655
C11 Cd4 C14 102.3(5) . . .
C6 Cd4 C11 108.0(5) 1_655 . .
C6 Cd4 C14 112.0(5) 1_655 . .
N12 Cd5 C9 107.2(5) . . 1_565
N12 Cd5 C8 108.1(5) . . 1_665
N12 Cd5 C13 106.1(5) . . 2_755
C8 Cd5 C9 112.6(5) 1_665 . 1_565
C9 Cd5 C13 117.7(6) 1_565 . 2_755
C8 Cd5 C13 104.7(6) 1_665 . 2_755
N14 Cd6 C5 104.1(5) . . 1_565
N14 Cd6 C3 107.6(5) . . 1_665
N14 Cd6 C4 104.4(5) . . 3_665
C3 Cd6 C5 111.2(5) 1_665 . 1_565
C4 Cd6 C5 113.2(5) 3_665 . 1_565
C3 Cd6 C4 115.4(5) 1_665 . 3_665
Cd1 N1 C1 175.5(11) . . .
Cd1 N2 C2 176.1(11) . . .
Cd1 N3 C3 165.2(11) . . .
Cd1 N4 C4 175.2(12) . . .
Cd1 N5 C5 146.6(11) . . .
Cd1 N6 C6 158.9(11) . . .
Cd2 N7 C7 146.8(11) . . .
Cd2 N8 C8 168.3(11) . . .
Cd2 N9 C9 157.8(12) . . .
Cd2 N10 C10 173.5(11) . . .
Cd3 N11 C11 157.4(11) . . .
Cd5 N12 C12 174.7(11) . . .
Cd3 N13 C13 165.7(13) . . .
Cd6 N14 C14 175.6(11) . . .
Cd2 N301 C301 121.0(10) . . .
C101 N101 C111 118.2(11) . . .
C105 N101 C111 121.0(11) . . .
C101 N101 C105 120.6(11) . . .
C106 N102 C110 122.7(12) . . .
C110 N102 C112 118.0(11) . . .
C106 N102 C112 119.3(11) . . .
Cd2 C1 N1 174.9(11) . . .
Cd4 C2 N2 171.2(13) . . .
Cd6 C3 N3 179.5(15) 1_445 . .
Cd6 C4 N4 177.8(13) 3_665 . .
Cd6 C5 N5 173.1(13) 1_545 . .
Cd4 C6 N6 173.4(13) 1_455 . .
Cd3 C7 N7 170.8(12) 1_455 . .
Cd5 C8 N8 171.0(13) 1_445 . .
Cd5 C9 N9 171.2(13) 1_545 . .
Cd3 C10 N10 179.0(13) . . .
Cd4 C11 N11 173.1(12) . . .
Cd3 C12 N12 176.2(12) . . .
Cd5 C13 N13 172.2(13) 2_745 . .
Cd4 C14 N14 168.6(12) . . .
N301 C301 C302 119.7(14) . . .
C302 C301 C306 120.7(16) . . .
N101 C101 C102 121.3(13) . . .
N301 C301 C306 119.1(15) . . .
C301 C302 C303 118.1(17) . . .
C101 C102 C103 118.6(14) . . .
C104 C103 C108 120.8(13) . . .
C102 C103 C108 120.9(13) . . .
C102 C103 C104 118.2(12) . . .
C302 C303 C304 119.9(19) . . .
C103 C104 C105 120.1(13) . . .
N101 C105 C104 121.0(11) . . .
C301 C306 C305 119.7(19) . . .
N102 C106 C107 120.5(13) . . .
C106 C107 C108 119.1(13) . . .
C103 C108 C109 119.2(13) . . .
C103 C108 C107 120.4(12) . . .
C107 C108 C109 120.3(13) . . .
C108 C109 C110 118.9(13) . . .
N102 C110 C109 118.3(13) . . .
C202 C201 C206 118.2(14) . . .
N201 C201 C202 121.8(13) . . .
N201 C201 C206 119.9(13) . . .
C201 C202 C203 121.4(14) . . .
C202 C203 C204 121.4(14) . . .
C203 C204 C205 117.8(14) . . .
C204 C205 C206 121.2(13) . . .
C201 C206 C205 119.9(13) . . .
N401 C401 C402 120.8(15) . . .
N401 C401 C406 121.6(14) . . .
C402 C401 C406 117.6(15) . . .
C401 C402 C403 122.7(16) . . .
C402 C403 C404 118.4(16) . . .
C403 C404 C405 120.8(16) . . .
C404 C405 C406 119.5(15) . . .
C401 C406 C405 120.9(14) . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cd1 N1 2.335(16) . .
Cd1 N2 2.325(11) . .
Cd1 N3 2.380(12) . .
Cd1 N4 2.283(10) . .
Cd1 N5 2.356(12) . .
Cd1 N6 2.384(12) . .
Cd2 N7 2.370(12) . .
Cd2 N8 2.351(12) . .
Cd2 N9 2.312(12) . .
Cd2 N10 2.358(13) . .
Cd2 N301 2.423(15) . .
Cd2 C1 2.314(10) . .
Cd3 N11 2.475(10) . .
Cd3 N13 2.394(16) . .
Cd3 C10 2.175(14) . .
Cd3 C12 2.216(13) . .
Cd3 C7 2.201(15) . 1_655
Cd4 C2 2.198(15) . .
Cd4 C11 2.247(15) . .
Cd4 C14 2.218(13) . .
Cd4 C6 2.203(17) . 1_655
Cd5 N12 2.259(14) . .
Cd5 C9 2.219(16) . 1_565
Cd5 C8 2.236(15) . 1_665
Cd5 C13 2.185(16) . 2_755
Cd6 N14 2.265(12) . .
Cd6 C5 2.225(15) . 1_565
Cd6 C3 2.207(15) . 1_665
Cd6 C4 2.192(16) . 3_665
N1 C1 1.129(19) . .
N2 C2 1.178(18) . .
N3 C3 1.139(19) . .
N4 C4 1.156(19) . .
N5 C5 1.152(19) . .
N6 C6 1.13(2) . .
N7 C7 1.159(19) . .
N8 C8 1.153(19) . .
N9 C9 1.14(2) . .
N10 C10 1.195(19) . .
N11 C11 1.159(19) . .
N12 C12 1.149(19) . .
N13 C13 1.17(2) . .
N14 C14 1.170(18) . .
N301 C301 1.45(2) . .
N101 C111 1.482(18) . .
N101 C105 1.316(16) . .
N101 C101 1.355(19) . .
N102 C110 1.351(18) . .
N102 C106 1.338(18) . .
N102 C112 1.506(19) . .
N201 C201 1.405(19) . .
N401 C401 1.38(2) . .
C101 C102 1.38(2) . .
C301 C302 1.37(2) . .
C301 C306 1.37(2) . .
C302 C303 1.44(3) . .
C102 C103 1.40(2) . .
C103 C108 1.512(19) . .
C303 C304 1.40(4) . .
C103 C104 1.39(2) . .
C104 C105 1.382(18) . .
C304 C305 1.34(3) . .
C305 C306 1.37(3) . .
C106 C107 1.376(19) . .
C107 C108 1.39(2) . .
C108 C109 1.37(2) . .
C109 C110 1.43(2) . .
C201 C202 1.38(2) . .
C201 C206 1.405(19) . .
C202 C203 1.39(2) . .
C203 C204 1.38(2) . .
C204 C205 1.40(2) . .
C205 C206 1.40(2) . .
C401 C406 1.38(2) . .
C401 C402 1.40(2) . .
C402 C403 1.38(3) . .
C403 C404 1.40(2) . .
C404 C405 1.37(2) . .
C405 C406 1.42(2) . .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C102 C103 C108 C107 -47(2) . . . .
C102 C103 C108 C109 136.1(15) . . . .
C104 C103 C108 C107 129.3(15) . . . .
C104 C103 C108 C109 -48(2) . . . .
