#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:57:53 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179997 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/91/7029177.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_7029177
loop_
_publ_author_name
'Yi, Xiu-Chun'
'Huang, Meng-Xuan'
'Qi, Yan'
'Gao, En-Qing'
_publ_section_title
;
 Synthesis, structure, luminescence and catalytic properties of
 cadmium(ii) coordination polymers with 9H-carbazole-2,7-dicarboxylic
 acid.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3691
_journal_page_last               3697
_journal_paper_doi               10.1039/c3dt53109k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C65 H63 Cd3 N7 O25'
_chemical_formula_weight         1679.42
_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                107.732(11)
_cell_angle_beta                 107.417(11)
_cell_angle_gamma                101.832(8)
_cell_formula_units_Z            4
_cell_length_a                   22.115(14)
_cell_length_b                   22.212(14)
_cell_length_c                   22.50(2)
_cell_measurement_reflns_used    920
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.822
_cell_measurement_theta_min      2.543
_cell_volume                     9496(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SMART'
_computing_publication_material  'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0390
_diffrn_reflns_av_unetI/netI     0.1107
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49708
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.9441
_exptl_absorpt_correction_T_min  0.8987
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.799
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1411
_refine_ls_number_reflns         32998
_refine_ls_number_restraints     3379
_refine_ls_restrained_S_all      0.786
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0474
_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)+(0.0443P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1160
_reflns_number_gt                15104
_reflns_number_total             32998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt53109k.txt
_cod_data_source_block           2
_cod_original_cell_volume        9497(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7029177
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
Cd1 Cd 0.04029(2) 0.83146(2) 0.36670(2) 0.04816(12) Uani 1 1 d .
N1 N 0.3940(2) 0.9456(2) 0.6294(2) 0.0630(15) Uani 1 1 d .
H1A H 0.3896 0.9119 0.6409 0.076 Uiso 1 1 calc R
N2 N 0.1371(2) 0.7468(2) 0.5279(2) 0.0682(16) Uani 1 1 d .
H2A H 0.1408 0.7809 0.5171 0.082 Uiso 1 1 calc R
N3 N -0.3727(3) 0.7111(3) 0.5128(3) 0.106(2) Uani 1 1 d .
H3A H -0.3913 0.6699 0.5049 0.127 Uiso 1 1 calc R
N4 N -0.3387(2) 0.2191(2) 0.0174(3) 0.0825(18) Uani 1 1 d .
H4A H -0.3080 0.2247 0.0016 0.099 Uiso 1 1 calc R
N5 N 0.6348(2) 0.7093(3) 1.0192(3) 0.091(2) Uani 1 1 d .
H5A H 0.5941 0.6948 1.0155 0.110 Uiso 1 1 calc R
N6 N -0.0995(2) 0.9841(3) 0.1367(3) 0.090(2) Uani 1 1 d .
H6A H -0.0587 0.9999 0.1415 0.108 Uiso 1 1 calc R
N7 N 0.9021(2) 0.9817(2) 0.6308(2) 0.0693(16) Uani 1 1 d .
H7A H 0.9147 1.0220 0.6333 0.083 Uiso 1 1 calc R
N8 N 0.8711(2) 1.4730(2) 1.1279(2) 0.0729(16) Uani 1 1 d .
H8A H 0.8391 1.4682 1.1421 0.087 Uiso 1 1 calc R
C1 C 0.1710(3) 0.8894(3) 0.4496(3) 0.0551(13) Uani 1 1 d U
C2 C 0.2421(3) 0.9319(3) 0.4936(3) 0.0543(13) Uani 1 1 d U
C3 C 0.2680(3) 0.9914(3) 0.4889(3) 0.0633(14) Uani 1 1 d U
H3B H 0.2415 1.0037 0.4571 0.076 Uiso 1 1 calc R
C4 C 0.3317(3) 1.0325(3) 0.5303(3) 0.0652(14) Uani 1 1 d U
H4B H 0.3485 1.0728 0.5270 0.078 Uiso 1 1 calc R
C5 C 0.3708(3) 1.0140(3) 0.5766(3) 0.0582(13) Uani 1 1 d U
C6 C 0.3451(3) 0.9539(3) 0.5810(3) 0.0556(12) Uani 1 1 d U
C7 C 0.2806(3) 0.9131(3) 0.5400(3) 0.0583(12) Uani 1 1 d U
H7B H 0.2633 0.8731 0.5437 0.070 Uiso 1 1 calc R
C8 C 0.4393(3) 1.0438(3) 0.6254(3) 0.0584(13) Uani 1 1 d U
C9 C 0.4887(3) 1.1028(3) 0.6442(3) 0.0661(14) Uani 1 1 d U
H9A H 0.4812 1.1330 0.6242 0.079 Uiso 1 1 calc R
C10 C 0.5486(3) 1.1152(3) 0.6926(3) 0.0664(14) Uani 1 1 d U
H10A H 0.5820 1.1554 0.7063 0.080 Uiso 1 1 calc R
C11 C 0.5629(3) 1.0715(3) 0.7230(3) 0.0575(14) Uani 1 1 d U
C12 C 0.5126(3) 1.0121(3) 0.7038(3) 0.0566(13) Uani 1 1 d U
H12A H 0.5205 0.9812 0.7226 0.068 Uiso 1 1 calc R
C13 C 0.4515(3) 1.0004(3) 0.6568(3) 0.0566(12) Uani 1 1 d U
C14 C 0.6309(3) 1.0874(3) 0.7746(3) 0.0542(13) Uani 1 1 d U
C15 C -0.0966(3) 0.6029(4) 0.3794(4) 0.0745(16) Uani 1 1 d U
C16 C -0.0302(3) 0.6205(3) 0.4327(3) 0.0809(16) Uani 1 1 d U
C17 C 0.0189(3) 0.6791(3) 0.4512(3) 0.0722(15) Uani 1 1 d U
H17A H 0.0110 0.7091 0.4311 0.087 Uiso 1 1 calc R
C18 C 0.0803(3) 0.6923(3) 0.5004(3) 0.0759(14) Uani 1 1 d U
C19 C 0.0940(3) 0.6496(3) 0.5320(3) 0.0887(16) Uani 1 1 d U
C20 C 0.0424(3) 0.5911(3) 0.5154(4) 0.1075(18) Uani 1 1 d U
H20A H 0.0493 0.5625 0.5376 0.129 Uiso 1 1 calc R
C21 C -0.0202(3) 0.5771(3) 0.4640(4) 0.1079(19) Uani 1 1 d U
H21A H -0.0549 0.5381 0.4514 0.130 Uiso 1 1 calc R
C22 C 0.1605(3) 0.6790(3) 0.5798(3) 0.0881(16) Uani 1 1 d U
C23 C 0.1870(3) 0.7388(3) 0.5749(3) 0.0724(14) Uani 1 1 d U
C24 C 0.2526(3) 0.7789(3) 0.6144(3) 0.0734(14) Uani 1 1 d U
H24A H 0.2692 0.8191 0.6107 0.088 Uiso 1 1 calc R
C25 C 0.2931(3) 0.7600(3) 0.6589(3) 0.0745(15) Uani 1 1 d U
C26 C 0.2670(3) 0.7013(3) 0.6664(3) 0.0973(18) Uani 1 1 d U
H26A H 0.2938 0.6897 0.6987 0.117 Uiso 1 1 calc R
C27 C 0.2006(3) 0.6594(3) 0.6256(4) 0.1063(17) Uani 1 1 d U
H27A H 0.1839 0.6193 0.6292 0.128 Uiso 1 1 calc R
C28 C 0.3641(3) 0.8002(3) 0.7007(3) 0.0640(14) Uani 1 1 d U
C29 C -0.2395(3) 0.6939(3) 0.3687(3) 0.0627(14) Uani 1 1 d U
C30 C -0.2668(3) 0.7307(3) 0.4164(3) 0.0582(14) Uani 1 1 d U
C31 C -0.2470(3) 0.7987(3) 0.4421(3) 0.0604(14) Uani 1 1 d U
H31A H -0.2180 0.8215 0.4277 0.072 Uiso 1 1 calc R
C32 C -0.2678(3) 0.8349(3) 0.4884(3) 0.0633(14) Uani 1 1 d U
H32A H -0.2528 0.8814 0.5051 0.076 Uiso 1 1 calc R
C33 C -0.3106(3) 0.8025(3) 0.5097(3) 0.0588(13) Uani 1 1 d U
C34 C -0.3308(3) 0.7346(3) 0.4831(3) 0.0616(13) Uani 1 1 d U
C35 C -0.3104(3) 0.6973(3) 0.4374(3) 0.0699(15) Uani 1 1 d U
H35A H -0.3254 0.6508 0.4210 0.084 Uiso 1 1 calc R
C36 C -0.3790(3) 0.7668(3) 0.5576(3) 0.0649(13) Uani 1 1 d U
C37 C -0.4131(3) 0.7694(3) 0.6000(3) 0.0677(14) Uani 1 1 d U
H37A H -0.4374 0.7304 0.6007 0.081 Uiso 1 1 calc R
C38 C -0.4106(3) 0.8308(3) 0.6412(3) 0.0591(14) Uani 1 1 d U
C39 C -0.3736(3) 0.8885(3) 0.6395(3) 0.0559(13) Uani 1 1 d U
H39A H -0.3718 0.9301 0.6674 0.067 Uiso 1 1 calc R
C40 C -0.3402(3) 0.8850(3) 0.5974(3) 0.0591(13) Uani 1 1 d U
H40A H -0.3158 0.9242 0.5970 0.071 Uiso 1 1 calc R
C41 C -0.3417(3) 0.8252(3) 0.5561(3) 0.0533(12) Uani 1 1 d U
C42 C -0.4461(3) 0.8350(3) 0.6886(3) 0.0587(15) Uani 1 1 d U
C43 C -0.2768(3) 0.4410(3) 0.2004(3) 0.0560(14) Uani 1 1 d U
C44 C -0.3178(3) 0.3705(3) 0.1587(3) 0.0531(13) Uani 1 1 d U
C45 C -0.3033(3) 0.3327(3) 0.1076(3) 0.0637(14) Uani 1 1 d U
H45A H -0.2668 0.3509 0.0988 0.076 Uiso 1 1 calc R
C46 C -0.3443(3) 0.2668(3) 0.0691(3) 0.0600(13) Uani 1 1 d U
C47 C -0.4010(3) 0.2400(3) 0.0802(3) 0.0503(12) Uani 1 1 d U
C48 C -0.4148(3) 0.2784(3) 0.1314(3) 0.0578(13) Uani 1 1 d U
H48A H -0.4519 0.2608 0.1397 0.069 Uiso 1 1 calc R
C49 C -0.3739(3) 0.3426(3) 0.1702(3) 0.0575(14) Uani 1 1 d U
H49A H -0.3834 0.3685 0.2051 0.069 Uiso 1 1 calc R
C50 C -0.4312(3) 0.1719(3) 0.0314(3) 0.0552(13) Uani 1 1 d U
C51 C -0.3906(3) 0.1606(3) -0.0052(3) 0.0589(13) Uani 1 1 d U
C52 C -0.4054(3) 0.0986(3) -0.0553(3) 0.0596(14) Uani 1 1 d U
H52A H -0.3779 0.0913 -0.0792 0.072 Uiso 1 1 calc R
C53 C -0.4607(3) 0.0490(3) -0.0686(3) 0.0524(13) Uani 1 1 d U
C54 C -0.5005(3) 0.0606(3) -0.0320(3) 0.0636(14) Uani 1 1 d U
H54A H -0.5385 0.0257 -0.0425 0.076 Uiso 1 1 calc R
C55 C -0.4871(3) 0.1196(3) 0.0179(3) 0.0592(13) Uani 1 1 d U
H55A H -0.5142 0.1252 0.0425 0.071 Uiso 1 1 calc R
C56 C -0.4757(3) -0.0168(3) -0.1205(3) 0.0537(14) Uani 1 1 d U
C57 C 0.6185(3) 0.8392(3) 0.8732(3) 0.0531(13) Uani 1 1 d U
C59 C 0.7231(3) 0.8252(3) 0.9383(3) 0.0720(15) Uani 1 1 d U
H59A H 0.7456 0.8521 0.9219 0.086 Uiso 1 1 calc R
C58 C 0.6542(3) 0.8108(3) 0.9192(3) 0.0601(14) Uani 1 1 d U
C60 C 0.6212(3) 0.7712(3) 0.9435(3) 0.0623(13) Uani 1 1 d U
H60A H 0.5750 0.7605 0.9305 0.075 Uiso 1 1 calc R
C61 C 0.6566(3) 0.7472(3) 0.9874(3) 0.0613(13) Uani 1 1 d U
C62 C 0.7254(3) 0.7620(3) 1.0067(3) 0.0603(13) Uani 1 1 d U
C63 C 0.7581(3) 0.8008(3) 0.9809(3) 0.0711(14) Uani 1 1 d U
H63A H 0.8040 0.8102 0.9925 0.085 Uiso 1 1 calc R
C64 C 0.6885(3) 0.6984(3) 1.0579(3) 0.0640(13) Uani 1 1 d U
C65 C 0.7465(3) 0.7309(3) 1.0537(3) 0.0635(13) Uani 1 1 d U
C66 C 0.8080(3) 0.7291(3) 1.0905(3) 0.0681(14) Uani 1 1 d U
H66A H 0.8470 0.7504 1.0873 0.082 Uiso 1 1 calc R
C67 C 0.8094(3) 0.6952(3) 1.1317(3) 0.0658(14) Uani 1 1 d U
H67A H 0.8503 0.6927 1.1564 0.079 Uiso 1 1 calc R
C68 C 0.7531(3) 0.6646(3) 1.1380(3) 0.0620(14) Uani 1 1 d U
C69 C 0.6916(3) 0.6658(3) 1.1015(3) 0.0703(14) Uani 1 1 d U
H69A H 0.6531 0.6452 1.1061 0.084 Uiso 1 1 calc R
C70 C 0.7568(3) 0.6298(3) 1.1863(3) 0.0607(15) Uani 1 1 d U
C71 C -0.2215(3) 1.0601(3) -0.0328(3) 0.0561(14) Uani 1 1 d U
C72 C -0.2189(3) 1.0263(3) 0.0149(3) 0.0621(14) Uani 1 1 d U
C73 C -0.1564(3) 1.0268(3) 0.0533(3) 0.0667(14) Uani 1 1 d U
H73A H -0.1176 1.0490 0.0504 0.080 Uiso 1 1 calc R
C74 C -0.1539(3) 0.9933(3) 0.0960(3) 0.0651(14) Uani 1 1 d U
C75 C -0.2125(3) 0.9605(3) 0.1016(3) 0.0637(13) Uani 1 1 d U
C76 C -0.2731(3) 0.9627(3) 0.0627(3) 0.0675(14) Uani 1 1 d U
H76A H -0.3123 0.9423 0.0663 0.081 Uiso 1 1 calc R
C77 C -0.2759(3) 0.9941(3) 0.0196(3) 0.0647(14) Uani 1 1 d U
H77A H -0.3172 0.9939 -0.0072 0.078 Uiso 1 1 calc R
C78 C -0.1902(3) 0.9298(3) 0.1486(3) 0.0615(13) Uani 1 1 d U
C79 C -0.1215(3) 0.9447(3) 0.1690(3) 0.0677(14) Uani 1 1 d U
C80 C -0.0838(3) 0.9222(3) 0.2119(3) 0.0674(14) Uani 1 1 d U
H80A H -0.0376 0.9330 0.2245 0.081 Uiso 1 1 calc R
C81 C -0.1187(3) 0.8823(3) 0.2354(3) 0.0626(14) Uani 1 1 d U
C82 C -0.1863(3) 0.8661(3) 0.2140(3) 0.0709(15) Uani 1 1 d U
H82A H -0.2088 0.8377 0.2291 0.085 Uiso 1 1 calc R
C83 C -0.2224(3) 0.8893(3) 0.1719(3) 0.0705(14) Uani 1 1 d U
H83A H -0.2686 0.8778 0.1590 0.085 Uiso 1 1 calc R
C84 C -0.0821(4) 0.8523(3) 0.2795(3) 0.0675(16) Uani 1 1 d U
C85 C 0.7780(3) 0.9957(3) 0.7831(3) 0.0534(13) Uani 1 1 d U
C86 C 0.8080(3) 0.9620(3) 0.7388(3) 0.0537(13) Uani 1 1 d U
C87 C 0.8426(3) 0.9956(3) 0.7111(3) 0.0563(13) Uani 1 1 d U
H87A H 0.8493 1.0410 0.7219 0.068 Uiso 1 1 calc R
C88 C 0.8674(3) 0.9615(3) 0.6668(3) 0.0554(13) Uani 1 1 d U
C89 C 0.8583(3) 0.8941(3) 0.6516(3) 0.0534(12) Uani 1 1 d U
C90 C 0.8223(3) 0.8609(3) 0.6804(3) 0.0657(14) Uani 1 1 d U
H90A H 0.8150 0.8155 0.6701 0.079 Uiso 1 1 calc R
C92 C 0.8886(3) 0.8728(3) 0.6030(3) 0.0558(13) Uani 1 1 d U
C97 C 0.9137(3) 0.9289(3) 0.5903(3) 0.0508(12) Uani 1 1 d U
C96 C 0.9445(3) 0.9258(3) 0.5456(3) 0.0573(13) Uani 1 1 d U
H96A H 0.9620 0.9640 0.5391 0.069 Uiso 1 1 calc R
C95 C 0.9494(3) 0.8654(3) 0.5105(3) 0.0494(12) Uani 1 1 d U
C94 C 0.9225(3) 0.8092(3) 0.5207(3) 0.0605(14) Uani 1 1 d U
H94A H 0.9251 0.7684 0.4962 0.073 Uiso 1 1 calc R
C93 C 0.8928(3) 0.8118(3) 0.5652(3) 0.0630(13) Uani 1 1 d U
H93A H 0.8750 0.7732 0.5708 0.076 Uiso 1 1 calc R
C98 C 0.9814(3) 0.8613(3) 0.4623(3) 0.0515(13) Uani 1 1 d U
C99 C 0.8146(3) 1.2495(3) 0.9500(3) 0.0702(16) Uani 1 1 d U
C100 C 0.85537(19) 1.32056(14) 0.9903(2) 0.0717(16) Uani 1 1 d GU
C101 C 0.9131(2) 1.34704(18) 0.9814(2) 0.0904(17) Uani 1 1 d GU
H10B H 0.9248 1.3207 0.9487 0.109 Uiso 1 1 calc R
C102 C 0.95352(17) 1.41294(19) 1.0216(2) 0.0936(17) Uani 1 1 d GU
H10C H 0.9922 1.4307 1.0157 0.112 Uiso 1 1 calc R
C103 C 0.93615(19) 1.45238(14) 1.0705(2) 0.0812(15) Uani 1 1 d GU
C104 C 0.8784(2) 1.42590(17) 1.07935(19) 0.0676(14) Uani 1 1 d GU
C105 C 0.83799(16) 1.35999(18) 1.0392(2) 0.0711(15) Uani 1 1 d GU
H10D H 0.7993 1.3423 1.0451 0.085 Uiso 1 1 calc R
C106 C 0.9644(3) 1.5194(3) 1.1160(3) 0.0771(15) Uani 1 1 d U
C111 C 0.9245(3) 1.5310(3) 1.1513(3) 0.0705(14) Uani 1 1 d U
C110 C 0.9381(3) 1.5908(3) 1.2008(3) 0.0704(15) Uani 1 1 d U
H11A H 0.9105 1.5977 1.2245 0.084 Uiso 1 1 calc R
C109 C 0.9952(3) 1.6414(3) 1.2145(3) 0.0682(15) Uani 1 1 d U
C108 C 1.0367(3) 1.6309(3) 1.1809(3) 0.0887(17) Uani 1 1 d U
H10E H 1.0743 1.6660 1.1908 0.106 Uiso 1 1 calc R
C107 C 1.0237(3) 1.5700(3) 1.1332(3) 0.0927(17) Uani 1 1 d U
H10F H 1.0534 1.5620 1.1125 0.111 Uiso 1 1 calc R
C112 C 1.0130(3) 1.7085(3) 1.2682(3) 0.0659(15) Uani 1 1 d U
C91 C 0.7981(3) 0.8956(3) 0.7237(3) 0.0627(14) Uani 1 1 d U
H91A H 0.7745 0.8737 0.7433 0.075 Uiso 1 1 calc R
O1 O 0.14335(17) 0.84095(18) 0.45892(18) 0.0610(11) Uani 1 1 d .
O2 O 0.14007(17) 0.90626(17) 0.40421(18) 0.0578(11) Uani 1 1 d .
O3 O 0.6428(2) 1.0482(2) 0.7987(2) 0.1019(18) Uani 1 1 d .
O4 O 0.67547(19) 1.1415(2) 0.7927(2) 0.0885(15) Uani 1 1 d .
O5 O 0.38938(18) 0.85097(19) 0.69215(18) 0.0704(13) Uani 1 1 d .
O6 O 0.39635(18) 0.78138(19) 0.74261(19) 0.0679(12) Uani 1 1 d .
O7 O -0.1388(2) 0.5500(3) 0.3601(3) 0.142(2) Uani 1 1 d .
O8 O -0.1076(2) 0.6426(2) 0.3555(2) 0.0915(16) Uani 1 1 d .
O9 O -0.2573(2) 0.6316(2) 0.3487(2) 0.0710(12) Uani 1 1 d .
O10 O -0.2024(2) 0.7288(2) 0.3511(2) 0.0762(13) Uani 1 1 d .
O11 O -0.4829(2) 0.7841(2) 0.6862(2) 0.0849(15) Uani 1 1 d .
O12 O -0.43677(18) 0.8914(2) 0.73059(18) 0.0616(11) Uani 1 1 d .
O13 O -0.29417(19) 0.47256(18) 0.24445(19) 0.0631(12) Uani 1 1 d .
O14 O -0.22871(19) 0.46654(19) 0.1880(2) 0.0706(13) Uani 1 1 d .
O15 O -0.5313(2) -0.0598(2) -0.1427(2) 0.0898(15) Uani 1 1 d .
O16 O -0.4349(2) -0.0308(2) -0.1424(3) 0.1061(19) Uani 1 1 d .
O17 O 0.65401(19) 0.8751(2) 0.85547(19) 0.0671(12) Uani 1 1 d .
O18 O 0.55599(19) 0.82329(19) 0.85505(19) 0.0636(12) Uani 1 1 d .
O19 O 0.81524(19) 0.63888(18) 1.22661(18) 0.0597(11) Uani 1 1 d .
O20 O 0.7050(2) 0.5936(2) 1.1842(2) 0.0796(14) Uani 1 1 d .
O21 O -0.1702(2) 1.0966(2) -0.0326(2) 0.0765(14) Uani 1 1 d .
O22 O -0.27821(19) 1.05156(18) -0.07467(17) 0.0575(11) Uani 1 1 d .
O23 O -0.0196(2) 0.8684(2) 0.2964(2) 0.0740(13) Uani 1 1 d .
O24 O -0.1169(2) 0.8134(2) 0.2952(2) 0.0764(13) Uani 1 1 d .
O25 O 0.7920(2) 1.0581(2) 0.80149(19) 0.0709(12) Uani 1 1 d .
O26 O 0.74184(19) 0.9614(2) 0.80180(19) 0.0698(12) Uani 1 1 d .
O27 O 1.0155(2) 0.91098(19) 0.45916(18) 0.0672(12) Uani 1 1 d .
O28 O 0.97434(17) 0.80254(18) 0.42178(17) 0.0502(10) Uani 1 1 d .
O29 O 0.83268(19) 1.21684(18) 0.9068(2) 0.0670(12) Uani 1 1 d .
O30 O 0.76505(19) 1.22357(18) 0.96020(19) 0.0640(12) Uani 1 1 d .
O31 O 1.0642(2) 1.7532(2) 1.2821(2) 0.1008(17) Uani 1 1 d .
O32 O 0.9754(2) 1.7186(2) 1.2981(2) 0.0844(15) Uani 1 1 d .
Cd2 Cd -0.11506(2) 0.72852(2) 0.32419(2) 0.05125(13) Uani 1 1 d .
Cd3 Cd -0.22004(2) 0.57206(2) 0.27922(2) 0.05085(13) Uani 1 1 d .
Cd4 Cd 0.49525(2) 0.85805(2) 0.78337(2) 0.04905(12) Uani 1 1 d .
Cd5 Cd 0.65297(2) 0.96132(2) 0.82856(2) 0.05177(13) Uani 1 1 d .
Cd6 Cd 0.75614(2) 1.11819(2) 0.873070(19) 0.04701(12) 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
O2 Cd1 O23 99.93(15) . .
O2 Cd1 O28 131.67(14) . 1_455
O23 Cd1 O28 104.88(15) . 1_455
O2 Cd1 O32 143.87(15) . 1_444
O23 Cd1 O32 92.94(17) . 1_444
O28 Cd1 O32 75.48(15) 1_455 1_444
O2 Cd1 O31 92.01(15) . 1_444
O23 Cd1 O31 95.77(18) . 1_444
O28 Cd1 O31 125.21(15) 1_455 1_444
O32 Cd1 O31 52.94(14) 1_444 1_444
O2 Cd1 O1 54.44(12) . .
O23 Cd1 O1 153.74(14) . .
O28 Cd1 O1 91.37(13) 1_455 .
O32 Cd1 O1 111.29(15) 1_444 .
O31 Cd1 O1 91.25(17) 1_444 .
O2 Cd1 O27 88.71(14) . 1_455
O23 Cd1 O27 86.45(16) . 1_455
O28 Cd1 O27 52.90(13) 1_455 1_455
O32 Cd1 O27 125.92(14) 1_444 1_455
O31 Cd1 O27 177.51(15) 1_444 1_455
O1 Cd1 O27 87.23(15) . 1_455
O2 Cd1 C1 27.35(13) . .
O23 Cd1 C1 126.98(16) . .
O28 Cd1 C1 112.26(16) 1_455 .
O32 Cd1 C1 131.60(18) 1_444 .
O31 Cd1 C1 92.50(18) 1_444 .
O1 Cd1 C1 27.11(12) . .
O27 Cd1 C1 87.05(17) 1_455 .
O2 Cd1 C112 118.10(18) . 1_444
O23 Cd1 C112 94.72(19) . 1_444
O28 Cd1 C112 100.54(18) 1_455 1_444
O32 Cd1 C112 26.47(14) 1_444 1_444
O31 Cd1 C112 26.47(14) 1_444 1_444
O1 Cd1 C112 102.54(18) . 1_444
O27 Cd1 C112 152.35(17) 1_455 1_444
C1 Cd1 C112 113.4(2) . 1_444
O2 Cd1 Cd2 173.49(10) . .
O23 Cd1 Cd2 80.22(12) . .
O28 Cd1 Cd2 42.77(9) 1_455 .
O32 Cd1 Cd2 42.31(11) 1_444 .
O31 Cd1 Cd2 94.45(10) 1_444 .
O1 Cd1 Cd2 124.50(8) . .
O27 Cd1 Cd2 84.80(9) 1_455 .
C1 Cd1 Cd2 151.03(12) . .
C112 Cd1 Cd2 68.28(15) 1_444 .
C6 N1 C13 108.9(4) . .
C6 N1 H1A 125.5 . .
C13 N1 H1A 125.5 . .
C23 N2 C18 110.0(5) . .
C23 N2 H2A 125.0 . .
C18 N2 H2A 125.0 . .
C36 N3 C34 107.6(5) . .
C36 N3 H3A 126.2 . .
C34 N3 H3A 126.2 . .
C46 N4 C51 108.6(5) . .
C46 N4 H4A 125.7 . .
C51 N4 H4A 125.7 . .
C64 N5 C61 108.3(5) . .
C64 N5 H5A 125.9 . .
C61 N5 H5A 125.9 . .
C74 N6 C79 108.7(5) . .
C74 N6 H6A 125.6 . .
C79 N6 H6A 125.6 . .
C97 N7 C88 110.9(5) . .
C97 N7 H7A 124.6 . .
C88 N7 H7A 124.6 . .
C104 N8 C111 107.7(4) . .
C104 N8 H8A 126.1 . .
C111 N8 H8A 126.1 . .
O1 C1 O2 121.3(5) . .
O1 C1 C2 121.4(5) . .
O2 C1 C2 117.3(5) . .
O1 C1 Cd1 67.5(3) . .
O2 C1 Cd1 53.9(3) . .
C2 C1 Cd1 170.3(4) . .
C7 C2 C3 120.0(5) . .
C7 C2 C1 120.2(5) . .
C3 C2 C1 119.7(5) . .
C4 C3 C2 121.0(5) . .
C4 C3 H3B 119.5 . .
C2 C3 H3B 119.5 . .
C3 C4 C5 119.5(5) . .
C3 C4 H4B 120.3 . .
C5 C4 H4B 120.3 . .
C4 C5 C6 119.6(5) . .
C4 C5 C8 133.7(5) . .
C6 C5 C8 106.7(5) . .
C7 C6 N1 130.4(5) . .
C7 C6 C5 120.8(5) . .
N1 C6 C5 108.8(5) . .
C2 C7 C6 119.1(5) . .
C2 C7 H7B 120.5 . .
C6 C7 H7B 120.5 . .
C9 C8 C13 120.0(5) . .
C9 C8 C5 133.0(5) . .
C13 C8 C5 107.0(5) . .
C10 C9 C8 117.5(5) . .
C10 C9 H9A 121.2 . .
C8 C9 H9A 121.2 . .
C9 C10 C11 123.6(5) . .
C9 C10 H10A 118.2 . .
C11 C10 H10A 118.2 . .
C10 C11 C12 118.4(5) . .
C10 C11 C14 120.8(5) . .
C12 C11 C14 120.8(5) . .
C13 C12 C11 118.3(5) . .
C13 C12 H12A 120.8 . .
C11 C12 H12A 120.8 . .
C12 C13 C8 122.1(5) . .
C12 C13 N1 129.3(5) . .
C8 C13 N1 108.6(5) . .
O3 C14 O4 119.7(6) . .
O3 C14 C11 119.8(6) . .
O4 C14 C11 120.5(5) . .
O8 C15 O7 120.3(7) . .
O8 C15 C16 118.4(6) . .
O7 C15 C16 121.2(6) . .
C17 C16 C21 121.5(6) . .
C17 C16 C15 120.7(6) . .
C21 C16 C15 117.8(6) . .
C16 C17 C18 118.1(5) . .
C16 C17 H17A 121.0 . .
C18 C17 H17A 121.0 . .
N2 C18 C17 129.6(5) . .
N2 C18 C19 107.4(5) . .
C17 C18 C19 123.0(6) . .
C18 C19 C20 118.8(6) . .
C18 C19 C22 107.9(5) . .
C20 C19 C22 133.1(6) . .
C19 C20 C21 118.0(6) . .
C19 C20 H20A 121.0 . .
C21 C20 H20A 121.0 . .
C16 C21 C20 120.4(6) . .
C16 C21 H21A 119.8 . .
C20 C21 H21A 119.8 . .
C27 C22 C23 119.4(6) . .
C27 C22 C19 133.4(6) . .
C23 C22 C19 107.2(5) . .
N2 C23 C24 131.3(5) . .
N2 C23 C22 107.4(5) . .
C24 C23 C22 121.3(6) . .
C25 C24 C23 120.2(5) . .
C25 C24 H24A 119.9 . .
C23 C24 H24A 119.9 . .
C24 C25 C26 119.5(5) . .
C24 C25 C28 122.1(5) . .
C26 C25 C28 118.3(5) . .
C25 C26 C27 120.7(6) . .
C25 C26 H26A 119.6 . .
C27 C26 H26A 119.6 . .
C22 C27 C26 118.8(6) . .
C22 C27 H27A 120.6 . .
C26 C27 H27A 120.6 . .
O6 C28 O5 122.8(5) . .
O6 C28 C25 117.9(5) . .
O5 C28 C25 119.3(5) . .
O6 C28 Cd4 53.4(3) . .
O5 C28 Cd4 69.4(3) . .
C25 C28 Cd4 171.1(4) . .
O10 C29 O9 126.3(6) . .
O10 C29 C30 115.9(6) . .
O9 C29 C30 117.7(6) . .
C31 C30 C35 118.3(6) . .
C31 C30 C29 120.4(5) . .
C35 C30 C29 121.3(6) . .
C30 C31 C32 122.8(5) . .
C30 C31 H31A 118.6 . .
C32 C31 H31A 118.6 . .
C33 C32 C31 119.6(6) . .
C33 C32 H32A 120.2 . .
C31 C32 H32A 120.2 . .
C34 C33 C32 117.2(6) . .
C34 C33 C41 109.7(5) . .
C32 C33 C41 133.1(6) . .
C33 C34 C35 124.5(6) . .
C33 C34 N3 108.4(6) . .
C35 C34 N3 127.1(6) . .
C34 C35 C30 117.7(6) . .
C34 C35 H35A 121.2 . .
C30 C35 H35A 121.2 . .
C37 C36 N3 129.3(6) . .
C37 C36 C41 121.4(6) . .
N3 C36 C41 109.3(5) . .
C38 C37 C36 118.9(6) . .
C38 C37 H37A 120.6 . .
C36 C37 H37A 120.6 . .
C37 C38 C39 119.5(6) . .
C37 C38 C42 119.8(5) . .
C39 C38 C42 120.7(6) . .
C40 C39 C38 120.8(6) . .
C40 C39 H39A 119.6 . .
C38 C39 H39A 119.6 . .
C41 C40 C39 121.1(5) . .
C41 C40 H40A 119.4 . .
C39 C40 H40A 119.4 . .
C40 C41 C36 118.3(6) . .
C40 C41 C33 136.6(5) . .
C36 C41 C33 105.0(5) . .
O11 C42 O12 121.5(6) . .
O11 C42 C38 120.4(6) . .
O12 C42 C38 118.2(5) . .
O13 C43 O14 123.5(6) . .
O13 C43 C44 117.3(5) . .
O14 C43 C44 119.1(6) . .
O13 C43 Cd3 54.4(3) . .
O14 C43 Cd3 69.1(3) . .
C44 C43 Cd3 170.7(5) . .
C45 C44 C49 119.8(5) . .
C45 C44 C43 121.0(5) . .
C49 C44 C43 119.2(5) . .
C44 C45 C46 118.6(5) . .
C44 C45 H45A 120.7 . .
C46 C45 H45A 120.7 . .
N4 C46 C45 129.3(5) . .
N4 C46 C47 109.7(5) . .
C45 C46 C47 121.0(6) . .
C48 C47 C46 119.6(5) . .
C48 C47 C50 134.6(5) . .
C46 C47 C50 105.8(5) . .
C49 C48 C47 119.5(5) . .
C49 C48 H48A 120.2 . .
C47 C48 H48A 120.2 . .
C48 C49 C44 121.5(6) . .
C48 C49 H49A 119.3 . .
C44 C49 H49A 119.3 . .
C55 C50 C51 119.4(5) . .
C55 C50 C47 133.4(5) . .
C51 C50 C47 107.1(5) . .
N4 C51 C52 129.9(6) . .
N4 C51 C50 108.8(5) . .
C52 C51 C50 121.3(5) . .
C53 C52 C51 118.1(6) . .
C53 C52 H52A 120.9 . .
C51 C52 H52A 120.9 . .
C52 C53 C54 120.1(5) . .
C52 C53 C56 118.3(6) . .
C54 C53 C56 121.5(5) . .
C55 C54 C53 123.5(5) . .
C55 C54 H54A 118.3 . .
C53 C54 H54A 118.3 . .
C54 C55 C50 117.5(6) . .
C54 C55 H55A 121.3 . .
C50 C55 H55A 121.3 . .
O16 C56 O15 118.3(6) . .
O16 C56 C53 121.5(6) . .
O15 C56 C53 120.2(6) . .
O16 C56 Cd4 59.2(3) . 1_444
O15 C56 Cd4 59.1(3) . 1_444
C53 C56 Cd4 178.9(4) . 1_444
O17 C57 O18 127.0(5) . .
O17 C57 C58 115.8(5) . .
O18 C57 C58 117.2(5) . .
C63 C59 C58 121.0(5) . .
C63 C59 H59A 119.5 . .
C58 C59 H59A 119.5 . .
C60 C58 C59 119.3(5) . .
C60 C58 C57 121.8(5) . .
C59 C58 C57 118.9(5) . .
C58 C60 C61 119.7(5) . .
C58 C60 H60A 120.1 . .
C61 C60 H60A 120.1 . .
N5 C61 C60 129.7(5) . .
N5 C61 C62 109.5(5) . .
C60 C61 C62 120.8(5) . .
C63 C62 C61 119.1(5) . .
C63 C62 C65 134.5(6) . .
C61 C62 C65 106.4(5) . .
C59 C63 C62 120.0(6) . .
C59 C63 H63A 120.0 . .
C62 C63 H63A 120.0 . .
N5 C64 C69 129.3(5) . .
N5 C64 C65 110.4(5) . .
C69 C64 C65 120.1(6) . .
C66 C65 C64 121.0(5) . .
C66 C65 C62 133.5(5) . .
C64 C65 C62 105.5(5) . .
C67 C66 C65 117.6(5) . .
C67 C66 H66A 121.2 . .
C65 C66 H66A 121.2 . .
C66 C67 C68 122.1(6) . .
C66 C67 H67A 118.9 . .
C68 C67 H67A 118.9 . .
C67 C68 C69 120.9(5) . .
C67 C68 C70 120.9(6) . .
C69 C68 C70 118.2(5) . .
C68 C69 C64 118.1(6) . .
C68 C69 H69A 120.9 . .
C64 C69 H69A 120.9 . .
O20 C70 O19 123.7(5) . .
O20 C70 C68 120.3(6) . .
O19 C70 C68 116.0(6) . .
O20 C70 Cd3 66.6(3) . 1_656
O19 C70 Cd3 57.1(3) . 1_656
C68 C70 Cd3 173.0(5) . 1_656
O21 C71 O22 119.4(5) . .
O21 C71 C72 122.8(6) . .
O22 C71 C72 117.8(5) . .
C77 C72 C73 121.1(5) . .
C77 C72 C71 121.4(6) . .
C73 C72 C71 117.4(5) . .
C74 C73 C72 117.7(6) . .
C74 C73 H73A 121.1 . .
C72 C73 H73A 121.1 . .
N6 C74 C73 128.9(6) . .
N6 C74 C75 109.6(5) . .
C73 C74 C75 121.4(6) . .
C76 C75 C74 118.1(5) . .
C76 C75 C78 136.6(5) . .
C74 C75 C78 105.2(5) . .
C77 C76 C75 120.6(6) . .
C77 C76 H76A 119.7 . .
C75 C76 H76A 119.7 . .
C76 C77 C72 121.0(6) . .
C76 C77 H77A 119.5 . .
C72 C77 H77A 119.5 . .
C83 C78 C79 118.0(5) . .
C83 C78 C75 133.6(6) . .
C79 C78 C75 108.3(5) . .
C80 C79 C78 124.2(5) . .
C80 C79 N6 127.6(6) . .
C78 C79 N6 108.2(5) . .
C79 C80 C81 115.7(6) . .
C79 C80 H80A 122.2 . .
C81 C80 H80A 122.2 . .
C82 C81 C80 120.2(6) . .
C82 C81 C84 120.2(6) . .
C80 C81 C84 119.4(6) . .
C83 C82 C81 123.0(6) . .
C83 C82 H82A 118.5 . .
C81 C82 H82A 118.5 . .
C82 C83 C78 118.9(6) . .
C82 C83 H83A 120.6 . .
C78 C83 H83A 120.6 . .
O24 C84 O23 126.8(6) . .
O24 C84 C81 116.3(6) . .
O23 C84 C81 116.9(6) . .
O26 C85 O25 124.2(6) . .
O26 C85 C86 118.1(6) . .
O25 C85 C86 117.8(5) . .
C91 C86 C87 121.1(6) . .
C91 C86 C85 118.1(5) . .
C87 C86 C85 120.7(6) . .
C86 C87 C88 119.3(6) . .
C86 C87 H87A 120.4 . .
C88 C87 H87A 120.4 . .
N7 C88 C87 131.8(5) . .
N7 C88 C89 108.0(5) . .
C87 C88 C89 120.2(5) . .
C88 C89 C90 119.1(6) . .
C88 C89 C92 106.8(5) . .
C90 C89 C92 133.9(5) . .
C91 C90 C89 119.5(6) . .
C91 C90 H90A 120.2 . .
C89 C90 H90A 120.2 . .
C93 C92 C97 117.5(5) . .
C93 C92 C89 135.4(5) . .
C97 C92 C89 106.9(5) . .
C96 C97 N7 130.6(5) . .
C96 C97 C92 122.0(6) . .
N7 C97 C92 107.3(5) . .
C97 C96 C95 119.0(5) . .
C97 C96 H96A 120.5 . .
C95 C96 H96A 120.5 . .
C96 C95 C94 119.4(5) . .
C96 C95 C98 119.6(5) . .
C94 C95 C98 120.9(5) . .
C93 C94 C95 121.9(6) . .
C93 C94 H94A 119.0 . .
C95 C94 H94A 119.0 . .
C94 C93 C92 120.0(5) . .
C94 C93 H93A 120.0 . .
C92 C93 H93A 120.0 . .
O27 C98 O28 119.0(5) . .
O27 C98 C95 123.3(5) . .
O28 C98 C95 117.7(5) . .
O29 C99 O30 122.1(6) . .
O29 C99 C100 117.1(5) . .
O30 C99 C100 120.8(6) . .
O29 C99 Cd6 55.2(3) . .
O30 C99 Cd6 67.0(3) . .
C100 C99 Cd6 171.7(5) . .
C101 C100 C105 120.0 . .
C101 C100 C99 119.7(4) . .
C105 C100 C99 120.2(4) . .
C100 C101 C102 120.0 . .
C100 C101 H10B 120.0 . .
C102 C101 H10B 120.0 . .
C101 C102 C103 120.0 . .
C101 C102 H10C 120.0 . .
C103 C102 H10C 120.0 . .
C104 C103 C102 120.0 . .
C104 C103 C106 106.7(4) . .
C102 C103 C106 133.3(4) . .
N8 C104 C105 130.5(3) . .
N8 C104 C103 109.5(3) . .
C105 C104 C103 120.0 . .
C104 C105 C100 120.0 . .
C104 C105 H10D 120.0 . .
C100 C105 H10D 120.0 . .
C111 C106 C107 119.3(6) . .
C111 C106 C103 107.1(5) . .
C107 C106 C103 133.4(6) . .
C110 C111 C106 122.8(6) . .
C110 C111 N8 128.2(6) . .
C106 C111 N8 109.0(5) . .
C111 C110 C109 116.8(6) . .
C111 C110 H11A 121.6 . .
C109 C110 H11A 121.6 . .
C108 C109 C110 121.7(6) . .
C108 C109 C112 118.7(6) . .
C110 C109 C112 119.6(6) . .
C107 C108 C109 120.7(6) . .
C107 C108 H10E 119.6 . .
C109 C108 H10E 119.6 . .
C108 C107 C106 118.5(6) . .
C108 C107 H10F 120.8 . .
C106 C107 H10F 120.8 . .
O31 C112 O32 120.5(6) . .
O31 C112 C109 120.4(6) . .
O32 C112 C109 119.1(6) . .
O31 C112 Cd1 61.8(3) . 1_666
O32 C112 Cd1 58.7(3) . 1_666
C109 C112 Cd1 177.6(5) . 1_666
C86 C91 C90 120.8(5) . .
C86 C91 H91A 119.6 . .
C90 C91 H91A 119.6 . .
C1 O1 Cd1 85.4(3) . .
C1 O2 Cd1 98.7(3) . .
C14 O3 Cd5 170.8(5) . .
C14 O3 Cd6 94.5(4) . .
Cd5 O3 Cd6 93.64(15) . .
C14 O4 Cd6 93.7(4) . .
C28 O5 Cd4 83.3(3) . .
C28 O6 Cd4 99.8(3) . .
C15 O7 Cd3 94.5(4) . .
C15 O8 Cd2 171.4(5) . .
C15 O8 Cd3 93.9(4) . .
Cd2 O8 Cd3 94.25(16) . .
C29 O9 Cd3 121.1(4) . .
C29 O10 Cd2 138.1(4) . .
C42 O11 Cd4 87.9(4) . 1_455
C42 O12 Cd5 131.0(4) . 1_455
C42 O12 Cd4 98.2(4) . 1_455
Cd5 O12 Cd4 95.55(15) 1_455 1_455
C43 O13 Cd3 98.5(3) . .
C43 O14 Cd3 83.4(4) . .
C56 O15 Cd4 94.3(4) . 1_444
C56 O16 Cd5 170.0(4) . 1_444
C56 O16 Cd4 95.0(4) . 1_444
Cd5 O16 Cd4 94.94(16) 1_444 1_444
C57 O17 Cd5 136.6(4) . .
C57 O18 Cd4 121.6(3) . .
C70 O19 Cd2 129.4(4) . 1_656
C70 O19 Cd3 95.5(3) . 1_656
Cd2 O19 Cd3 95.75(15) 1_656 1_656
C70 O20 Cd3 86.7(4) . 1_656
C71 O21 Cd6 88.9(3) . 1_454
C71 O22 Cd5 129.4(4) . 1_454
C71 O22 Cd6 98.3(3) . 1_454
Cd5 O22 Cd6 96.20(15) 1_454 1_454
C84 O23 Cd1 119.9(4) . .
C84 O24 Cd2 139.6(5) . .
C85 O25 Cd6 122.8(4) . .
C85 O26 Cd5 137.9(4) . .
C98 O27 Cd1 88.3(4) . 1_655
C98 O28 Cd1 99.8(3) . 1_655
C98 O28 Cd2 129.8(4) . 1_655
Cd1 O28 Cd2 94.69(14) 1_655 1_655
C99 O29 Cd6 97.4(3) . .
C99 O30 Cd6 85.5(4) . .
C112 O31 Cd1 91.7(4) . 1_666
C112 O32 Cd2 164.3(5) . 1_666
C112 O32 Cd1 94.8(4) . 1_666
Cd2 O32 Cd1 93.51(16) 1_666 1_666
O24 Cd2 O10 93.28(16) . .
O24 Cd2 O8 177.11(15) . .
O10 Cd2 O8 89.25(16) . .
O24 Cd2 O32 92.45(17) . 1_444
O10 Cd2 O32 174.24(16) . 1_444
O8 Cd2 O32 85.03(17) . 1_444
O24 Cd2 O19 103.29(15) . 1_454
O10 Cd2 O19 87.36(15) . 1_454
O8 Cd2 O19 78.20(16) . 1_454
O32 Cd2 O19 90.74(15) 1_444 1_454
O24 Cd2 O28 86.39(15) . 1_455
O10 Cd2 O28 104.07(15) . 1_455
O8 Cd2 O28 91.65(15) . 1_455
O32 Cd2 O28 76.89(15) 1_444 1_455
O19 Cd2 O28 164.72(14) 1_454 1_455
O24 Cd2 Cd1 67.42(11) . .
O10 Cd2 Cd1 139.53(11) . .
O8 Cd2 Cd1 109.72(11) . .
O32 Cd2 Cd1 44.18(10) 1_444 .
O19 Cd2 Cd1 130.52(10) 1_454 .
O28 Cd2 Cd1 42.55(9) 1_455 .
O24 Cd2 Cd3 137.81(11) . .
O10 Cd2 Cd3 66.72(11) . .
O8 Cd2 Cd3 44.72(11) . .
O32 Cd2 Cd3 108.39(11) 1_444 .
O19 Cd2 Cd3 42.49(9) 1_454 .
O28 Cd2 Cd3 133.21(9) 1_455 .
Cd1 Cd2 Cd3 149.47(2) . .
O9 Cd3 O13 99.27(15) . .
O9 Cd3 O19 105.71(15) . 1_454
O13 Cd3 O19 135.09(14) . 1_454
O9 Cd3 O7 98.2(2) . .
O13 Cd3 O7 92.32(16) . .
O19 Cd3 O7 119.60(17) 1_454 .
O9 Cd3 O8 88.73(17) . .
O13 Cd3 O8 143.56(15) . .
O19 Cd3 O8 74.41(15) 1_454 .
O7 Cd3 O8 51.27(15) . .
O9 Cd3 O20 89.30(17) . 1_454
O13 Cd3 O20 90.20(15) . 1_454
O19 Cd3 O20 54.11(13) 1_454 1_454
O7 Cd3 O20 171.64(19) . 1_454
O8 Cd3 O20 125.61(14) . 1_454
O9 Cd3 O14 153.38(13) . .
O13 Cd3 O14 54.62(13) . .
O19 Cd3 O14 92.65(14) 1_454 .
O7 Cd3 O14 88.93(19) . .
O8 Cd3 O14 115.12(16) . .
O20 Cd3 O14 86.03(16) 1_454 .
O9 Cd3 C43 126.22(18) . .
O13 Cd3 C43 27.15(14) . .
O19 Cd3 C43 115.03(17) 1_454 .
O7 Cd3 C43 91.07(18) . .
O8 Cd3 C43 134.15(18) . .
O20 Cd3 C43 87.53(17) 1_454 .
O14 Cd3 C43 27.47(14) . .
O9 Cd3 C70 97.97(19) . 1_454
O13 Cd3 C70 113.38(18) . 1_454
O19 Cd3 C70 27.43(15) 1_454 1_454
O7 Cd3 C70 146.8(2) . 1_454
O8 Cd3 C70 100.41(18) . 1_454
O20 Cd3 C70 26.68(14) 1_454 1_454
O14 Cd3 C70 89.48(18) . 1_454
C43 Cd3 C70 102.35(19) . 1_454
O9 Cd3 Cd2 79.83(11) . .
O13 Cd3 Cd2 175.40(11) . .
O19 Cd3 Cd2 41.76(10) 1_454 .
O7 Cd3 Cd2 92.27(12) . .
O8 Cd3 Cd2 41.03(10) . .
O20 Cd3 Cd2 85.29(10) 1_454 .
O14 Cd3 Cd2 125.73(9) . .
C43 Cd3 Cd2 152.90(14) . .
C70 Cd3 Cd2 62.46(14) 1_454 .
O6 Cd4 O18 101.07(14) . .
O6 Cd4 O12 131.47(15) . 1_655
O18 Cd4 O12 105.01(15) . 1_655
O6 Cd4 O15 94.81(16) . 1_666
O18 Cd4 O15 101.02(17) . 1_666
O12 Cd4 O15 118.84(16) 1_655 1_666
O6 Cd4 O16 147.12(16) . 1_666
O18 Cd4 O16 87.93(18) . 1_666
O12 Cd4 O16 74.34(16) 1_655 1_666
O15 Cd4 O16 52.32(15) 1_666 1_666
O6 Cd4 O11 87.08(15) . 1_655
O18 Cd4 O11 91.45(16) . 1_655
O12 Cd4 O11 52.47(14) 1_655 1_655
O15 Cd4 O11 166.76(15) 1_666 1_655
O16 Cd4 O11 124.59(15) 1_666 1_655
O6 Cd4 O5 54.12(12) . .
O18 Cd4 O5 155.11(12) . .
O12 Cd4 O5 92.87(14) 1_655 .
O15 Cd4 O5 84.72(16) 1_666 .
O16 Cd4 O5 113.90(17) 1_666 .
O11 Cd4 O5 85.81(16) 1_655 .
O6 Cd4 C28 26.83(13) . .
O18 Cd4 C28 127.86(16) . .
O12 Cd4 C28 113.56(17) 1_655 .
O15 Cd4 C28 90.04(19) 1_666 .
O16 Cd4 C28 134.70(19) 1_666 .
O11 Cd4 C28 85.75(18) 1_655 .
O5 Cd4 C28 27.29(13) . .
O6 Cd4 C56 121.40(18) . 1_666
O18 Cd4 C56 94.64(18) . 1_666
O12 Cd4 C56 96.53(17) 1_655 1_666
O15 Cd4 C56 26.59(15) 1_666 1_666
O16 Cd4 C56 25.73(14) 1_666 1_666
O11 Cd4 C56 148.85(16) 1_655 1_666
O5 Cd4 C56 100.46(17) . 1_666
C28 Cd4 C56 113.6(2) . 1_666
O6 Cd4 Cd5 171.67(12) . .
O18 Cd4 Cd5 78.57(10) . .
O12 Cd4 Cd5 41.91(10) 1_655 .
O15 Cd4 Cd5 93.42(11) 1_666 .
O16 Cd4 Cd5 41.10(11) 1_666 .
O11 Cd4 Cd5 84.61(10) 1_655 .
O5 Cd4 Cd5 125.61(8) . .
C28 Cd4 Cd5 152.07(13) . .
C56 Cd4 Cd5 66.83(14) 1_666 .
O17 Cd5 O26 92.99(15) . .
O17 Cd5 O16 90.60(17) . 1_666
O26 Cd5 O16 175.91(15) . 1_666
O17 Cd5 O3 175.33(15) . .
O26 Cd5 O3 91.19(17) . .
O16 Cd5 O3 85.30(19) 1_666 .
O17 Cd5 O22 105.04(15) . 1_656
O26 Cd5 O22 87.34(15) . 1_656
O16 Cd5 O22 89.85(16) 1_666 1_656
O3 Cd5 O22 77.23(16) . 1_656
O17 Cd5 O12 87.76(15) . 1_655
O26 Cd5 O12 104.74(15) . 1_655
O16 Cd5 O12 77.33(17) 1_666 1_655
O3 Cd5 O12 89.16(15) . 1_655
O22 Cd5 O12 162.09(15) 1_656 1_655
O17 Cd5 Cd6 139.14(11) . .
O26 Cd5 Cd6 67.12(11) . .
O16 Cd5 Cd6 108.84(11) 1_666 .
O3 Cd5 Cd6 44.91(11) . .
O22 Cd5 Cd6 42.15(9) 1_656 .
O12 Cd5 Cd6 130.73(10) 1_655 .
O17 Cd5 Cd4 67.82(10) . .
O26 Cd5 Cd4 139.61(11) . .
O16 Cd5 Cd4 43.96(11) 1_666 .
O3 Cd5 Cd4 107.58(11) . .
O22 Cd5 Cd4 130.98(10) 1_656 .
O12 Cd5 Cd4 42.54(10) 1_655 .
Cd6 Cd5 Cd4 148.32(2) . .
O25 Cd6 O29 97.93(16) . .
O25 Cd6 O22 105.75(15) . 1_656
O29 Cd6 O22 135.58(14) . 1_656
O25 Cd6 O4 97.33(17) . .
O29 Cd6 O4 92.44(15) . .
O22 Cd6 O4 120.34(15) 1_656 .
O25 Cd6 O3 88.96(18) . .
O29 Cd6 O3 144.50(15) . .
O22 Cd6 O3 73.87(15) 1_656 .
O4 Cd6 O3 52.07(14) . .
O25 Cd6 O30 152.81(14) . .
O29 Cd6 O30 55.00(13) . .
O22 Cd6 O30 94.66(14) 1_656 .
O4 Cd6 O30 87.28(16) . .
O3 Cd6 O30 114.29(17) . .
O25 Cd6 O21 90.55(17) . 1_656
O29 Cd6 O21 90.00(15) . 1_656
O22 Cd6 O21 53.45(13) 1_656 1_656
O4 Cd6 O21 171.34(15) . 1_656
O3 Cd6 O21 124.88(14) . 1_656
O30 Cd6 O21 87.33(15) . 1_656
O25 Cd6 C99 125.28(18) . .
O29 Cd6 C99 27.42(15) . .
O22 Cd6 C99 116.35(18) 1_656 .
O4 Cd6 C99 90.39(19) . .
O3 Cd6 C99 134.2(2) . .
O30 Cd6 C99 27.58(14) . .
O21 Cd6 C99 87.96(19) 1_656 .
O25 Cd6 Cd5 79.14(11) . .
O29 Cd6 Cd5 173.75(12) . .
O22 Cd6 Cd5 41.65(10) 1_656 .
O4 Cd6 Cd5 93.40(10) . .
O3 Cd6 Cd5 41.45(11) . .
O30 Cd6 Cd5 127.52(9) . .
O21 Cd6 Cd5 84.54(10) 1_656 .
C99 Cd6 Cd5 154.59(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O2 2.207(3) .
Cd1 O23 2.216(4) .
Cd1 O28 2.293(3) 1_455
Cd1 O32 2.360(4) 1_444
Cd1 O31 2.426(5) 1_444
Cd1 O1 2.500(4) .
Cd1 O27 2.567(4) 1_455
Cd1 C1 2.698(6) .
Cd1 C112 2.752(7) 1_444
Cd1 Cd2 3.3801(19) .
N1 C6 1.375(6) .
N1 C13 1.384(6) .
N1 H1A 0.8600 .
N2 C23 1.365(6) .
N2 C18 1.372(6) .
N2 H2A 0.8600 .
N3 C36 1.400(7) .
N3 C34 1.401(6) .
N3 H3A 0.8600 .
N4 C46 1.371(7) .
N4 C51 1.378(6) .
N4 H4A 0.8600 .
N5 C64 1.361(7) .
N5 C61 1.364(6) .
N5 H5A 0.8600 .
N6 C74 1.372(7) .
N6 C79 1.398(6) .
N6 H6A 0.8600 .
N7 C97 1.374(6) .
N7 C88 1.377(6) .
N7 H7A 0.8600 .
N8 C104 1.339(5) .
N8 C111 1.386(6) .
N8 H8A 0.8600 .
C1 O1 1.234(5) .
C1 O2 1.254(6) .
C1 C2 1.493(7) .
C2 C7 1.368(7) .
C2 C3 1.377(6) .
C3 C4 1.362(7) .
C3 H3B 0.9300 .
C4 C5 1.368(7) .
C4 H4B 0.9300 .
C5 C6 1.386(6) .
C5 C8 1.444(7) .
C6 C7 1.371(7) .
C7 H7B 0.9300 .
C8 C9 1.376(7) .
C8 C13 1.381(7) .
C9 C10 1.348(7) .
C9 H9A 0.9300 .
C10 C11 1.384(7) .
C10 H10A 0.9300 .
C11 C12 1.388(6) .
C11 C14 1.491(7) .
C12 C13 1.358(7) .
C12 H12A 0.9300 .
C14 O3 1.191(6) .
C14 O4 1.248(6) .
C15 O8 1.195(7) .
C15 O7 1.199(7) .
C15 C16 1.473(8) .
C16 C17 1.365(7) .
C16 C21 1.373(8) .
C17 C18 1.375(7) .
C17 H17A 0.9300 .
C18 C19 1.377(7) .
C19 C20 1.403(7) .
C19 C22 1.407(8) .
C20 C21 1.413(8) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C27 1.387(8) .
C22 C23 1.390(7) .
C23 C24 1.379(7) .
C24 C25 1.363(7) .
C24 H24A 0.9300 .
C25 C26 1.396(7) .
C25 C28 1.476(7) .
C26 C27 1.406(7) .
C26 H26A 0.9300 .
C27 H27A 0.9300 .
C28 O6 1.238(6) .
C28 O5 1.248(6) .
C28 Cd4 2.703(6) .
C29 O10 1.246(6) .
C29 O9 1.249(6) .
C29 C30 1.498(8) .
C30 C31 1.361(7) .
C30 C35 1.378(7) .
C31 C32 1.368(7) .
C31 H31A 0.9300 .
C32 C33 1.360(7) .
C32 H32A 0.9300 .
C33 C34 1.358(7) .
C33 C41 1.437(7) .
C34 C35 1.364(8) .
C35 H35A 0.9300 .
C36 C37 1.377(7) .
C36 C41 1.403(7) .
C37 C38 1.375(8) .
C37 H37A 0.9300 .
C38 C39 1.390(7) .
C38 C42 1.495(7) .
C39 C40 1.358(7) .
C39 H39A 0.9300 .
C40 C41 1.357(7) .
C40 H40A 0.9300 .
C42 O11 1.225(6) .
C42 O12 1.250(7) .
C43 O13 1.240(6) .
C43 O14 1.248(6) .
C43 C44 1.473(7) .
C43 Cd3 2.688(6) .
C44 C45 1.369(7) .
C44 C49 1.402(6) .
C45 C46 1.390(7) .
C45 H45A 0.9300 .
C46 C47 1.402(7) .
C47 C48 1.368(7) .
C47 C50 1.439(7) .
C48 C49 1.361(7) .
C48 H48A 0.9300 .
C49 H49A 0.9300 .
C50 C55 1.393(6) .
C50 C51 1.398(7) .
C51 C52 1.389(7) .
C52 C53 1.352(6) .
C52 H52A 0.9300 .
C53 C54 1.382(7) .
C53 C56 1.464(7) .
C54 C55 1.347(7) .
C54 H54A 0.9300 .
C55 H55A 0.9300 .
C56 O16 1.201(6) .
C56 O15 1.237(6) .
C56 Cd4 2.755(6) 1_444
C57 O17 1.238(5) .
C57 O18 1.256(6) .
C57 C58 1.487(7) .
C59 C63 1.363(7) .
C59 C58 1.388(7) .
C59 H59A 0.9300 .
C58 C60 1.370(6) .
C60 C61 1.379(7) .
C60 H60A 0.9300 .
C61 C62 1.386(7) .
C62 C63 1.378(6) .
C62 C65 1.448(7) .
C63 H63A 0.9300 .
C64 C69 1.380(7) .
C64 C65 1.383(7) .
C65 C66 1.380(7) .
C66 C67 1.358(7) .
C66 H66A 0.9300 .
C67 C68 1.359(7) .
C67 H67A 0.9300 .
C68 C69 1.372(7) .
C68 C70 1.508(7) .
C69 H69A 0.9300 .
C70 O20 1.235(6) .
C70 O19 1.271(6) .
C70 Cd3 2.746(6) 1_656
C71 O21 1.251(6) .
C71 O22 1.259(6) .
C71 C72 1.479(7) .
C72 C77 1.367(7) .
C72 C73 1.388(7) .
C73 C74 1.380(7) .
C73 H73A 0.9300 .
C74 C75 1.409(7) .
C75 C76 1.384(7) .
C75 C78 1.447(7) .
C76 C77 1.350(7) .
C76 H76A 0.9300 .
C77 H77A 0.9300 .
C78 C83 1.355(7) .
C78 C79 1.383(7) .
C79 C80 1.363(7) .
C80 C81 1.382(7) .
C80 H80A 0.9300 .
C81 C82 1.357(7) .
C81 C84 1.493(8) .
C82 C83 1.347(7) .
C82 H82A 0.9300 .
C83 H83A 0.9300 .
C84 O24 1.240(6) .
C84 O23 1.260(7) .
C85 O26 1.242(6) .
C85 O25 1.259(6) .
C85 C86 1.465(8) .
C86 C91 1.362(7) .
C86 C87 1.365(6) .
C87 C88 1.382(7) .
C87 H87A 0.9300 .
C88 C89 1.387(7) .
C89 C90 1.397(6) .
C89 C92 1.457(7) .
C90 C91 1.363(7) .
C90 H90A 0.9300 .
C92 C93 1.402(7) .
C92 C97 1.403(6) .
C97 C96 1.366(7) .
C96 C95 1.379(7) .
C96 H96A 0.9300 .
C95 C94 1.385(6) .
C95 C98 1.452(7) .
C94 C93 1.346(7) .
C94 H94A 0.9300 .
C93 H93A 0.9300 .
C98 O27 1.238(6) .
C98 O28 1.291(6) .
C99 O29 1.247(7) .
C99 O30 1.248(6) .
C99 C100 1.477(6) .
C99 Cd6 2.686(6) .
C100 C101 1.3900 .
C100 C105 1.3900 .
C101 C102 1.3900 .
C101 H10B 0.9300 .
C102 C103 1.3900 .
C102 H10C 0.9300 .
C103 C104 1.3900 .
C103 C106 1.400(6) .
C104 C105 1.3900 .
C105 H10D 0.9300 .
C106 C111 1.365(7) .
C106 C107 1.398(7) .
C111 C110 1.354(7) .
C110 C109 1.387(7) .
C110 H11A 0.9300 .
C109 C108 1.365(7) .
C109 C112 1.488(8) .
C108 C107 1.355(8) .
C108 H10E 0.9300 .
C107 H10F 0.9300 .
C112 O31 1.227(6) .
C112 O32 1.231(7) .
C112 Cd1 2.752(7) 1_666
C91 H91A 0.9300 .
O3 Cd5 2.259(5) .
O3 Cd6 2.409(4) .
O4 Cd6 2.395(4) .
O5 Cd4 2.548(4) .
O6 Cd4 2.201(3) .
O7 Cd3 2.394(5) .
O8 Cd2 2.245(4) .
O8 Cd3 2.407(4) .
O9 Cd3 2.199(4) .
O10 Cd2 2.191(4) .
O11 Cd4 2.546(5) 1_455
O12 Cd5 2.289(4) 1_455
O12 Cd4 2.317(4) 1_455
O13 Cd3 2.208(4) .
O14 Cd3 2.528(4) .
O15 Cd4 2.370(4) 1_444
O16 Cd5 2.251(5) 1_444
O16 Cd4 2.377(4) 1_444
O17 Cd5 2.180(4) .
O18 Cd4 2.211(4) .
O19 Cd2 2.283(4) 1_656
O19 Cd3 2.316(4) 1_656
O20 Cd3 2.525(4) 1_656
O21 Cd6 2.502(4) 1_454
O22 Cd5 2.276(4) 1_454
O22 Cd6 2.299(4) 1_454
O24 Cd2 2.178(4) .
O25 Cd6 2.212(4) .
O26 Cd5 2.221(4) .
O27 Cd1 2.567(4) 1_655
O28 Cd1 2.293(3) 1_655
O28 Cd2 2.303(4) 1_655
O29 Cd6 2.223(4) .
O30 Cd6 2.479(4) .
O31 Cd1 2.426(5) 1_666
O32 Cd2 2.279(5) 1_666
O32 Cd1 2.360(4) 1_666
Cd2 O32 2.279(5) 1_444
Cd2 O19 2.283(4) 1_454
Cd2 O28 2.303(4) 1_455
Cd2 Cd3 3.4110(19) .
Cd3 O19 2.316(4) 1_454
Cd3 O20 2.525(4) 1_454
Cd3 C70 2.746(6) 1_454
Cd4 O12 2.317(4) 1_655
Cd4 O15 2.370(4) 1_666
Cd4 O16 2.377(4) 1_666
Cd4 O11 2.546(5) 1_655
Cd4 C56 2.755(6) 1_666
Cd4 Cd5 3.4112(19) .
Cd5 O16 2.251(5) 1_666
Cd5 O22 2.276(4) 1_656
Cd5 O12 2.289(4) 1_655
Cd5 Cd6 3.4054(19) .
Cd6 O22 2.299(4) 1_656
Cd6 O21 2.502(4) 1_656
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 -0.015 -0.015 -0.010 5508 1521 ' '
