#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:12:15 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180470 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/39/7213946.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_7213946
loop_
_publ_author_name
'Guo, Huadong'
'Guo, Xianmin'
'Zou, Hengye'
'Qi, Yanjuan'
'Chen, Ruizhan'
_publ_section_title
;
 Syntheses, structures and luminescent properties of seven metal--organic
 frameworks constructed with a rigid bis(imidazole) ligand and versatile
 carboxylate acids
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2176
_journal_paper_doi               10.1039/c3ce42339e
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C81 H66 Cd3 N12 O15'
_chemical_formula_sum            'C81 H66 Cd3 N12 O15'
_chemical_formula_weight         1784.66
_chemical_melting_point          ?
_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                110.202(5)
_cell_angle_beta                 91.837(5)
_cell_angle_gamma                109.065(5)
_cell_formula_units_Z            2
_cell_length_a                   13.698(5)
_cell_length_b                   16.879(5)
_cell_length_c                   18.153(5)
_cell_measurement_reflns_used    14318
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.61
_cell_volume                     3673(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20509
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.890
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     980
_refine_ls_number_reflns         14318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0428P)²+6.1346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1032
_reflns_number_gt                11526
_reflns_number_total             14318
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42339e.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7213946
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
C1 C -0.5615(3) 0.1502(3) 0.5325(2) 0.0325(10) Uani 1 1 d .
H1 H -0.5088 0.1374 0.5051 0.039 Uiso 1 1 calc R
C2 C -0.6586(3) 0.1350(3) 0.5003(2) 0.0319(10) Uani 1 1 d .
H2 H -0.6847 0.1091 0.4461 0.038 Uiso 1 1 calc R
C3 C -0.6490(3) 0.1951(3) 0.6269(2) 0.0262(9) Uani 1 1 d .
H3 H -0.6658 0.2189 0.6771 0.031 Uiso 1 1 calc R
C4 C -0.4657(3) 0.2156(3) 0.6727(2) 0.0255(9) Uani 1 1 d .
C5 C -0.3658(3) 0.2448(3) 0.6547(2) 0.0260(9) Uani 1 1 d .
H5 H -0.3560 0.2472 0.6049 0.031 Uiso 1 1 calc R
C6 C -0.2810(3) 0.2702(3) 0.7124(2) 0.0235(8) Uani 1 1 d .
C7 C -0.2968(3) 0.2695(3) 0.7880(2) 0.0234(8) Uani 1 1 d .
C8 C -0.3969(3) 0.2412(3) 0.8056(2) 0.0273(9) Uani 1 1 d .
H8 H -0.4070 0.2408 0.8559 0.033 Uiso 1 1 calc R
C9 C -0.4817(3) 0.2135(3) 0.7472(2) 0.0278(9) Uani 1 1 d .
H9 H -0.5494 0.1935 0.7580 0.033 Uiso 1 1 calc R
C10 C -0.1941(3) 0.2998(3) 0.8364(2) 0.0235(8) Uani 1 1 d .
C11 C -0.1171(3) 0.3182(3) 0.7898(2) 0.0272(9) Uani 1 1 d .
C12 C -0.1653(3) 0.3014(3) 0.7066(2) 0.0278(9) Uani 1 1 d .
C13 C -0.1297(3) 0.3882(3) 0.6897(3) 0.0422(12) Uani 1 1 d .
H13A H -0.1611 0.3758 0.6370 0.063 Uiso 1 1 calc R
H13B H -0.0548 0.4105 0.6939 0.063 Uiso 1 1 calc R
H13C H -0.1507 0.4329 0.7276 0.063 Uiso 1 1 calc R
C14 C -0.1387(3) 0.2276(3) 0.6428(3) 0.0410(12) Uani 1 1 d .
H14A H -0.1701 0.2186 0.5912 0.062 Uiso 1 1 calc R
H14B H -0.1651 0.1721 0.6518 0.062 Uiso 1 1 calc R
H14C H -0.0641 0.2459 0.6457 0.062 Uiso 1 1 calc R
C15 C -0.0123(3) 0.3475(3) 0.8211(2) 0.0280(9) Uani 1 1 d .
H15 H 0.0395 0.3590 0.7903 0.034 Uiso 1 1 calc R
C16 C 0.0132(3) 0.3592(3) 0.8991(2) 0.0245(9) Uani 1 1 d .
C17 C -0.0627(3) 0.3412(3) 0.9463(2) 0.0283(9) Uani 1 1 d .
H17 H -0.0431 0.3496 0.9988 0.034 Uiso 1 1 calc R
C18 C -0.1679(3) 0.3106(3) 0.9144(2) 0.0291(9) Uani 1 1 d .
H18 H -0.2197 0.2976 0.9449 0.035 Uiso 1 1 calc R
C19 C 0.1876(3) 0.4805(3) 0.9721(3) 0.0356(10) Uani 1 1 d .
H19 H 0.1712 0.5317 0.9795 0.043 Uiso 1 1 calc R
C20 C 0.2804(3) 0.4783(3) 0.9962(2) 0.0294(9) Uani 1 1 d .
H20 H 0.3397 0.5290 1.0236 0.035 Uiso 1 1 calc R
C21 C 0.1781(3) 0.3407(3) 0.9369(3) 0.0309(10) Uani 1 1 d .
H21 H 0.1522 0.2777 0.9150 0.037 Uiso 1 1 calc R
C22 C -0.0379(3) 0.0175(3) 0.6072(2) 0.0230(8) Uani 1 1 d .
C23 C 0.0259(3) 0.0267(3) 0.6816(2) 0.0215(8) Uani 1 1 d .
C24 C -0.0004(3) -0.0457(3) 0.7063(2) 0.0254(9) Uani 1 1 d .
H24 H -0.0610 -0.0958 0.6809 0.031 Uiso 1 1 calc R
C25 C 0.0625(3) -0.0441(3) 0.7683(2) 0.0265(9) Uani 1 1 d .
C26 C 0.0401(3) -0.1237(3) 0.7921(2) 0.0302(9) Uani 1 1 d .
C27 C 0.1510(3) 0.0331(3) 0.8084(2) 0.0231(8) Uani 1 1 d .
H27 H 0.1938 0.0346 0.8500 0.028 Uiso 1 1 calc R
C28 C 0.1751(3) 0.1071(3) 0.7868(2) 0.0204(8) Uani 1 1 d .
C29 C 0.1135(3) 0.1039(3) 0.7224(2) 0.0218(8) Uani 1 1 d .
H29 H 0.1308 0.1531 0.7067 0.026 Uiso 1 1 calc R
C30 C 0.2694(3) 0.1904(3) 0.8321(2) 0.0239(8) Uani 1 1 d .
C31 C -0.8163(3) 0.3464(3) 0.6506(2) 0.0339(11) Uani 1 1 d .
C32 C -0.7830(3) 0.4394(3) 0.7169(2) 0.0247(9) Uani 1 1 d .
C33 C -0.8347(3) 0.4981(3) 0.7184(2) 0.0281(9) Uani 1 1 d .
H33 H -0.8859 0.4830 0.6759 0.034 Uiso 1 1 calc R
C34 C -0.8101(3) 0.5797(3) 0.7834(3) 0.0294(9) Uani 1 1 d .
C35 C -0.7266(3) 0.6056(3) 0.8418(2) 0.0272(9) Uani 1 1 d .
H35 H -0.7083 0.6608 0.8843 0.033 Uiso 1 1 calc R
C36 C -0.6693(3) 0.5501(3) 0.8379(2) 0.0247(9) Uani 1 1 d .
C37 C -0.7011(3) 0.4653(3) 0.7773(2) 0.0248(8) Uani 1 1 d .
H37 H -0.6673 0.4255 0.7772 0.030 Uiso 1 1 calc R
C38 C -0.8746(3) 0.6379(3) 0.7940(3) 0.0351(10) Uani 1 1 d .
C39 C -0.5753(3) 0.5853(3) 0.9005(2) 0.0251(9) Uani 1 1 d .
C40 C -0.9952(4) 0.2445(3) 0.4371(3) 0.0469(13) Uani 1 1 d .
H40 H -0.9347 0.2934 0.4431 0.056 Uiso 1 1 calc R
C41 C -1.0881(4) 0.2236(3) 0.3929(3) 0.0452(13) Uani 1 1 d .
H41 H -1.1033 0.2547 0.3634 0.054 Uiso 1 1 calc R
C42 C -1.1010(3) 0.1250(3) 0.4485(2) 0.0268(9) Uani 1 1 d .
H42 H -1.1286 0.0756 0.4632 0.032 Uiso 1 1 calc R
C43 C -1.2641(3) 0.1021(3) 0.3662(2) 0.0285(9) Uani 1 1 d .
C44 C -1.2961(3) 0.0966(3) 0.2909(3) 0.0310(10) Uani 1 1 d .
H44 H -1.2476 0.1190 0.2616 0.037 Uiso 1 1 calc R
C45 C -1.4017(3) 0.0570(3) 0.2603(2) 0.0289(9) Uani 1 1 d .
C46 C -1.4742(3) 0.0239(3) 0.3050(2) 0.0266(9) Uani 1 1 d .
C47 C -1.4407(3) 0.0266(3) 0.3783(2) 0.0301(9) Uani 1 1 d .
H47 H -1.4887 0.0018 0.4067 0.036 Uiso 1 1 calc R
C48 C -1.3348(3) 0.0666(3) 0.4098(2) 0.0310(10) Uani 1 1 d .
H48 H -1.3115 0.0696 0.4597 0.037 Uiso 1 1 calc R
C49 C -1.5797(3) -0.0105(3) 0.2591(2) 0.0274(9) Uani 1 1 d .
C50 C -1.5694(3) -0.0018(3) 0.1858(2) 0.0293(9) Uani 1 1 d .
C51 C -1.4555(3) 0.0422(3) 0.1793(2) 0.0320(10) Uani 1 1 d .
C52 C -1.4203(4) -0.0209(4) 0.1118(3) 0.0464(13) Uani 1 1 d .
H52A H -1.3483 0.0090 0.1095 0.070 Uiso 1 1 calc R
H52B H -1.4628 -0.0365 0.0622 0.070 Uiso 1 1 calc R
H52C H -1.4277 -0.0749 0.1214 0.070 Uiso 1 1 calc R
C53 C -1.4366(4) 0.1311(4) 0.1684(3) 0.0482(13) Uani 1 1 d .
H53A H -1.3643 0.1574 0.1646 0.072 Uiso 1 1 calc R
H53B H -1.4537 0.1719 0.2132 0.072 Uiso 1 1 calc R
H53C H -1.4798 0.1202 0.1207 0.072 Uiso 1 1 calc R
C54 C -1.6588(3) -0.0310(3) 0.1301(3) 0.0317(10) Uani 1 1 d .
H54 H -1.6536 -0.0260 0.0809 0.038 Uiso 1 1 calc R
C55 C -1.7554(3) -0.0676(3) 0.1499(2) 0.0300(10) Uani 1 1 d .
C56 C -1.7652(3) -0.0742(3) 0.2237(3) 0.0338(10) Uani 1 1 d .
H56 H -1.8313 -0.0981 0.2358 0.041 Uiso 1 1 calc R
C57 C -1.6768(3) -0.0451(3) 0.2792(3) 0.0318(10) Uani 1 1 d .
H57 H -1.6825 -0.0488 0.3290 0.038 Uiso 1 1 calc R
C58 C 0.2700(3) 0.1793(3) 1.0761(2) 0.0328(10) Uani 1 1 d .
H58 H 0.2332 0.1341 1.0278 0.039 Uiso 1 1 calc R
C59 C 0.2665(3) 0.1705(3) 1.1477(3) 0.0361(11) Uani 1 1 d .
H59 H 0.2269 0.1200 1.1576 0.043 Uiso 1 1 calc R
C60 C 0.3715(3) 0.3056(3) 1.1619(2) 0.0312(10) Uani 1 1 d .
H60 H 0.4179 0.3651 1.1854 0.037 Uiso 1 1 calc R
C61 C 0.3650(3) 0.2764(3) 1.2863(2) 0.0290(9) Uani 1 1 d .
C62 C 0.2915(3) 0.2660(3) 1.3357(2) 0.0317(10) Uani 1 1 d .
H62 H 0.2205 0.2395 1.3148 0.038 Uiso 1 1 calc R
C63 C 0.3242(3) 0.2953(3) 1.4174(2) 0.0309(10) Uani 1 1 d .
H63 H 0.2756 0.2894 1.4516 0.037 Uiso 1 1 calc R
C64 C 0.4307(3) 0.3335(3) 1.4466(2) 0.0265(9) Uani 1 1 d .
C65 C 0.5043(3) 0.3408(3) 1.3953(2) 0.0266(9) Uani 1 1 d .
C66 C 0.4718(3) 0.3131(3) 1.3146(2) 0.0275(9) Uani 1 1 d .
H66 H 0.5202 0.3189 1.2802 0.033 Uiso 1 1 calc R
C67 C 0.6152(3) 0.3806(3) 1.4395(2) 0.0282(9) Uani 1 1 d .
C68 C 0.6682(4) 0.3100(4) 1.4169(3) 0.0432(12) Uani 1 1 d .
H68A H 0.7384 0.3369 1.4456 0.065 Uiso 1 1 calc R
H68B H 0.6699 0.2896 1.3608 0.065 Uiso 1 1 calc R
H68C H 0.6295 0.2596 1.4302 0.065 Uiso 1 1 calc R
C69 C 0.6811(4) 0.4656(3) 1.4257(3) 0.0415(12) Uani 1 1 d .
H69A H 0.7508 0.4885 1.4546 0.062 Uiso 1 1 calc R
H69B H 0.6500 0.5108 1.4439 0.062 Uiso 1 1 calc R
H69C H 0.6839 0.4506 1.3699 0.062 Uiso 1 1 calc R
C70 C 0.5954(3) 0.4036(3) 1.5246(2) 0.0261(9) Uani 1 1 d .
C71 C 0.4885(3) 0.3735(3) 1.5284(2) 0.0266(9) Uani 1 1 d .
C72 C 0.4549(3) 0.3887(3) 1.6017(2) 0.0294(9) Uani 1 1 d .
H72 H 0.3840 0.3670 1.6045 0.035 Uiso 1 1 calc R
C73 C 0.5287(3) 0.4369(3) 1.6708(2) 0.0299(9) Uani 1 1 d .
H73 H 0.5075 0.4483 1.7204 0.036 Uiso 1 1 calc R
C74 C 0.6347(3) 0.4678(3) 1.6652(2) 0.0254(9) Uani 1 1 d .
C75 C 0.6697(3) 0.4508(3) 1.5926(2) 0.0272(9) Uani 1 1 d .
H75 H 0.7408 0.4706 1.5897 0.033 Uiso 1 1 calc R
C76 C -1.2046(3) 0.5948(3) 0.7429(2) 0.0284(9) Uani 1 1 d .
H76 H -1.1896 0.6173 0.7029 0.034 Uiso 1 1 calc R
C77 C -1.2845(3) 0.5097(3) 0.8066(2) 0.0327(10) Uani 1 1 d .
H77 H -1.3322 0.4651 0.8198 0.039 Uiso 1 1 calc R
C78 C -1.1962(3) 0.5754(3) 0.8530(2) 0.0336(10) Uani 1 1 d .
H78 H -1.1722 0.5833 0.9044 0.040 Uiso 1 1 calc R
C79 C -0.8610(3) 0.8497(3) 1.0144(2) 0.0321(10) Uani 1 1 d .
H79 H -0.8079 0.8355 0.9885 0.039 Uiso 1 1 calc R
C80 C -1.0092(3) 0.8599(3) 1.0380(3) 0.0424(12) Uani 1 1 d .
H80 H -1.0792 0.8538 1.0308 0.051 Uiso 1 1 calc R
C81 C -0.9432(3) 0.9050(4) 1.1079(3) 0.0449(13) Uani 1 1 d .
H81 H -0.9589 0.9346 1.1570 0.054 Uiso 1 1 calc R
N1 N -0.7137(2) 0.1636(2) 0.5597(2) 0.0289(8) Uani 1 1 d .
N2 N -0.5547(2) 0.1882(2) 0.61368(19) 0.0258(7) Uani 1 1 d .
N3 N 0.1222(2) 0.3918(2) 0.93420(19) 0.0257(7) Uani 1 1 d .
N4 N 0.2744(2) 0.3907(2) 0.97457(19) 0.0266(8) Uani 1 1 d .
N5 N 0.3354(3) 0.2642(2) 1.08522(19) 0.0308(8) Uani 1 1 d .
N6 N 0.3334(3) 0.2518(2) 1.20241(19) 0.0286(8) Uani 1 1 d .
N7 N -1.2894(3) 0.5220(2) 0.73618(19) 0.0260(7) Uani 1 1 d .
N8 N -1.1465(3) 0.6293(2) 0.8130(2) 0.0282(8) Uani 1 1 d .
N9 N -0.9575(3) 0.8244(3) 0.9790(2) 0.0341(9) Uani 1 1 d .
N10 N -0.8485(3) 0.8985(2) 1.0924(2) 0.0324(8) Uani 1 1 d .
N11 N -1.1556(3) 0.1471(2) 0.4004(2) 0.0294(8) Uani 1 1 d .
N12 N -1.0038(3) 0.1825(2) 0.4718(2) 0.0306(8) Uani 1 1 d .
O1 O 0.3053(2) 0.24689(19) 0.80145(15) 0.0272(6) Uani 1 1 d .
O2 O 0.3041(2) 0.19645(18) 0.90051(16) 0.0336(7) Uani 1 1 d .
O3 O 0.1149(2) -0.1296(2) 0.8292(2) 0.0394(8) Uani 1 1 d .
O4 O -0.0507(2) -0.1812(2) 0.77595(19) 0.0369(7) Uani 1 1 d .
O5 O -0.0081(2) 0.0795(2) 0.58081(16) 0.0306(7) Uani 1 1 d .
O6 O -0.1177(2) -0.05266(19) 0.57624(16) 0.0292(7) Uani 1 1 d .
O7 O -0.5127(2) 0.54247(18) 0.89184(16) 0.0281(6) Uani 1 1 d .
O8 O -0.5591(2) 0.65736(19) 0.95861(16) 0.0317(7) Uani 1 1 d .
O9 O -0.8721(3) 0.6883(2) 0.8644(2) 0.0474(9) Uani 1 1 d .
O10 O -0.9294(3) 0.6343(2) 0.7358(2) 0.0485(9) Uiso 1 1 d .
O11 O -0.8114(3) 0.3376(3) 0.5811(3) 0.0701(12) Uiso 1 1 d .
O12 O -0.8367(3) 0.2802(2) 0.6694(2) 0.0606(11) Uani 1 1 d .
OW1 O -1.0626(5) 0.5528(4) 0.5938(4) 0.1136(19) Uiso 1 1 d .
OW2 O -1.0199(18) 0.4266(16) 0.5250(15) 0.498(13) Uiso 1 1 d .
OW3 O 0.4752(2) 0.38074(18) 0.89585(16) 0.0270(6) Uani 1 1 d .
Cd1 Cd -0.87661(2) 0.168189(19) 0.543917(16) 0.02180(8) Uani 1 1 d .
Cd2 Cd 0.39515(2) 0.331154(19) 0.994284(16) 0.02330(8) Uani 1 1 d .
Cd3 Cd -0.99439(2) 0.74324(2) 0.845044(18) 0.02792(8) 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
C2 C1 N2 107.0(4) . .
C2 C1 H1 126.5 . .
N2 C1 H1 126.5 . .
C1 C2 N1 109.7(4) . .
C1 C2 H2 125.2 . .
N1 C2 H2 125.2 . .
N1 C3 N2 111.3(3) . .
N1 C3 H3 124.3 . .
N2 C3 H3 124.3 . .
C5 C4 C9 121.5(4) . .
C5 C4 N2 119.5(4) . .
C9 C4 N2 119.0(3) . .
C6 C5 C4 118.5(4) . .
C6 C5 H5 120.8 . .
C4 C5 H5 120.8 . .
C5 C6 C7 120.2(4) . .
C5 C6 C12 128.6(4) . .
C7 C6 C12 111.2(3) . .
C8 C7 C6 120.7(3) . .
C8 C7 C10 131.0(4) . .
C6 C7 C10 108.3(3) . .
C9 C8 C7 119.1(4) . .
C9 C8 H8 120.5 . .
C7 C8 H8 120.5 . .
C8 C9 C4 120.0(4) . .
C8 C9 H9 120.0 . .
C4 C9 H9 120.0 . .
C18 C10 C11 121.1(4) . .
C18 C10 C7 130.5(4) . .
C11 C10 C7 108.4(3) . .
C15 C11 C10 120.3(4) . .
C15 C11 C12 128.5(4) . .
C10 C11 C12 111.2(3) . .
C6 C12 C11 100.9(3) . .
C6 C12 C13 111.8(3) . .
C11 C12 C13 111.1(4) . .
C6 C12 C14 111.5(3) . .
C11 C12 C14 111.5(3) . .
C13 C12 C14 109.8(4) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 C11 118.2(4) . .
C16 C15 H15 120.9 . .
C11 C15 H15 120.9 . .
C15 C16 C17 122.2(3) . .
C15 C16 N3 119.6(4) . .
C17 C16 N3 118.2(3) . .
C18 C17 C16 119.4(4) . .
C18 C17 H17 120.3 . .
C16 C17 H17 120.3 . .
C10 C18 C17 118.7(4) . .
C10 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
C20 C19 N3 106.2(4) . .
C20 C19 H19 126.9 . .
N3 C19 H19 126.9 . .
C19 C20 N4 109.9(4) . .
C19 C20 H20 125.0 . .
N4 C20 H20 125.0 . .
N4 C21 N3 111.4(4) . .
N4 C21 H21 124.3 . .
N3 C21 H21 124.3 . .
O6 C22 O5 124.5(4) . .
O6 C22 C23 116.8(4) . .
O5 C22 C23 118.7(3) . .
C24 C23 C29 119.8(3) . .
C24 C23 C22 118.9(3) . .
C29 C23 C22 121.2(4) . .
C25 C24 C23 120.7(3) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C24 C25 C27 119.2(4) . .
C24 C25 C26 121.7(4) . .
C27 C25 C26 119.1(4) . .
O4 C26 O3 122.1(4) . .
O4 C26 C25 120.3(4) . .
O3 C26 C25 117.6(4) . .
O4 C26 Cd3 62.0(2) . 1_645
O3 C26 Cd3 60.2(2) . 1_645
C25 C26 Cd3 175.8(3) . 1_645
C28 C27 C25 120.5(4) . .
C28 C27 H27 119.7 . .
C25 C27 H27 119.7 . .
C27 C28 C29 120.0(3) . .
C27 C28 C30 119.5(3) . .
C29 C28 C30 120.5(4) . .
C23 C29 C28 119.7(4) . .
C23 C29 H29 120.2 . .
C28 C29 H29 120.2 . .
O1 C30 O2 125.8(4) . .
O1 C30 C28 118.7(3) . .
O2 C30 C28 115.4(4) . .
O11 C31 O12 120.0(5) . .
O11 C31 C32 121.5(4) . .
O12 C31 C32 118.0(4) . .
C33 C32 C37 119.6(4) . .
C33 C32 C31 120.8(4) . .
C37 C32 C31 119.6(4) . .
C32 C33 C34 120.4(4) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C35 C34 C33 119.1(4) . .
C35 C34 C38 118.6(4) . .
C33 C34 C38 122.2(4) . .
C34 C35 C36 120.8(4) . .
C34 C35 H35 119.6 . .
C36 C35 H35 119.6 . .
C37 C36 C35 119.4(3) . .
C37 C36 C39 122.8(4) . .
C35 C36 C39 117.8(3) . .
C36 C37 C32 120.3(4) . .
C36 C37 H37 119.9 . .
C32 C37 H37 119.9 . .
O10 C38 O9 122.7(4) . .
O10 C38 C34 121.0(4) . .
O9 C38 C34 116.2(4) . .
O10 C38 Cd3 69.9(3) . .
O9 C38 Cd3 53.0(2) . .
C34 C38 Cd3 167.8(3) . .
O8 C39 O7 122.0(3) . .
O8 C39 C36 119.0(4) . .
O7 C39 C36 119.0(4) . .
O8 C39 Cd2 58.17(19) . 2_567
O7 C39 Cd2 64.15(19) . 2_567
C36 C39 Cd2 171.6(3) . 2_567
C41 C40 N12 109.6(4) . .
C41 C40 H40 125.2 . .
N12 C40 H40 125.2 . .
C40 C41 N11 106.2(4) . .
C40 C41 H41 126.9 . .
N11 C41 H41 126.9 . .
N12 C42 N11 111.3(4) . .
N12 C42 H42 124.4 . .
N11 C42 H42 124.4 . .
C44 C43 C48 121.6(4) . .
C44 C43 N11 119.1(4) . .
C48 C43 N11 119.3(4) . .
C45 C44 C43 118.5(4) . .
C45 C44 H44 120.8 . .
C43 C44 H44 120.8 . .
C44 C45 C46 120.4(4) . .
C44 C45 C51 128.2(4) . .
C46 C45 C51 111.4(3) . .
C47 C46 C45 120.3(4) . .
C47 C46 C49 131.4(4) . .
C45 C46 C49 108.3(4) . .
C46 C47 C48 119.7(4) . .
C46 C47 H47 120.2 . .
C48 C47 H47 120.2 . .
C43 C48 C47 119.4(4) . .
C43 C48 H48 120.3 . .
C47 C48 H48 120.3 . .
C57 C49 C50 121.7(4) . .
C57 C49 C46 130.3(4) . .
C50 C49 C46 108.0(4) . .
C49 C50 C54 119.5(4) . .
C49 C50 C51 111.9(3) . .
C54 C50 C51 128.6(4) . .
C53 C51 C50 111.3(4) . .
C53 C51 C45 111.7(4) . .
C50 C51 C45 100.4(3) . .
C53 C51 C52 110.2(4) . .
C50 C51 C52 111.8(4) . .
C45 C51 C52 111.1(4) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C55 C54 C50 118.4(4) . .
C55 C54 H54 120.8 . .
C50 C54 H54 120.8 . .
C54 C55 C56 121.8(4) . .
C54 C55 N10 119.5(4) . 1_444
C56 C55 N10 118.7(4) . 1_444
C57 C56 C55 120.0(4) . .
C57 C56 H56 120.0 . .
C55 C56 H56 120.0 . .
C49 C57 C56 118.5(4) . .
C49 C57 H57 120.8 . .
C56 C57 H57 120.8 . .
C59 C58 N5 110.4(4) . .
C59 C58 H58 124.8 . .
N5 C58 H58 124.8 . .
C58 C59 N6 105.8(4) . .
C58 C59 H59 127.1 . .
N6 C59 H59 127.1 . .
N5 C60 N6 112.1(4) . .
N5 C60 H60 123.9 . .
N6 C60 H60 123.9 . .
C62 C61 C66 122.2(4) . .
C62 C61 N6 120.8(4) . .
C66 C61 N6 117.0(4) . .
C61 C62 C63 119.6(4) . .
C61 C62 H62 120.2 . .
C63 C62 H62 120.2 . .
C64 C63 C62 118.7(4) . .
C64 C63 H63 120.6 . .
C62 C63 H63 120.6 . .
C63 C64 C65 120.9(4) . .
C63 C64 C71 131.4(4) . .
C65 C64 C71 107.7(3) . .
C66 C65 C64 120.3(4) . .
C66 C65 C67 127.9(4) . .
C64 C65 C67 111.8(3) . .
C65 C66 C61 118.2(4) . .
C65 C66 H66 120.9 . .
C61 C66 H66 120.9 . .
C65 C67 C70 100.6(3) . .
C65 C67 C69 112.1(4) . .
C70 C67 C69 111.2(4) . .
C65 C67 C68 111.0(4) . .
C70 C67 C68 111.2(4) . .
C69 C67 C68 110.4(4) . .
C67 C68 H68A 109.5 . .
C67 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C67 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C67 C69 H69A 109.5 . .
C67 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C67 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C75 C70 C71 121.5(4) . .
C75 C70 C67 126.8(4) . .
C71 C70 C67 111.7(3) . .
C72 C71 C70 120.1(4) . .
C72 C71 C64 131.9(4) . .
C70 C71 C64 108.0(3) . .
C71 C72 C73 119.2(4) . .
C71 C72 H72 120.4 . .
C73 C72 H72 120.4 . .
C72 C73 C74 119.4(4) . .
C72 C73 H73 120.3 . .
C74 C73 H73 120.3 . .
C75 C74 C73 122.1(4) . .
C75 C74 N7 118.2(3) . 1_756
C73 C74 N7 119.6(3) . 1_756
C70 C75 C74 117.6(4) . .
C70 C75 H75 121.2 . .
C74 C75 H75 121.2 . .
N8 C76 N7 111.2(4) . .
N8 C76 H76 124.4 . .
N7 C76 H76 124.4 . .
C78 C77 N7 105.9(4) . .
C78 C77 H77 127.1 . .
N7 C77 H77 127.1 . .
C77 C78 N8 110.1(4) . .
C77 C78 H78 124.9 . .
N8 C78 H78 124.9 . .
N9 C79 N10 111.7(4) . .
N9 C79 H79 124.1 . .
N10 C79 H79 124.1 . .
C81 C80 N9 109.8(4) . .
C81 C80 H80 125.1 . .
N9 C80 H80 125.1 . .
C80 C81 N10 106.4(4) . .
C80 C81 H81 126.8 . .
N10 C81 H81 126.8 . .
C3 N1 C2 105.7(3) . .
C3 N1 Cd1 127.2(3) . .
C2 N1 Cd1 126.8(3) . .
C3 N2 C1 106.3(3) . .
C3 N2 C4 126.7(3) . .
C1 N2 C4 127.0(3) . .
C21 N3 C19 106.9(3) . .
C21 N3 C16 126.2(3) . .
C19 N3 C16 126.9(3) . .
C21 N4 C20 105.6(3) . .
C21 N4 Cd2 123.1(3) . .
C20 N4 Cd2 131.3(3) . .
C60 N5 C58 105.0(4) . .
C60 N5 Cd2 122.1(3) . .
C58 N5 Cd2 132.6(3) . .
C60 N6 C59 106.7(3) . .
C60 N6 C61 124.6(3) . .
C59 N6 C61 128.6(4) . .
C76 N7 C77 107.3(3) . .
C76 N7 C74 124.1(3) . 1_354
C77 N7 C74 128.5(3) . 1_354
C76 N8 C78 105.4(3) . .
C76 N8 Cd3 122.6(3) . .
C78 N8 Cd3 131.7(3) . .
C79 N9 C80 105.2(4) . .
C79 N9 Cd3 117.3(3) . .
C80 N9 Cd3 137.5(3) . .
C79 N10 C81 106.9(4) . .
C79 N10 C55 126.7(4) . 1_666
C81 N10 C55 126.2(4) . 1_666
C42 N11 C41 106.9(3) . .
C42 N11 C43 126.9(4) . .
C41 N11 C43 126.1(4) . .
C42 N12 C40 105.9(4) . .
C42 N12 Cd1 125.0(3) . .
C40 N12 Cd1 128.8(3) . .
C30 O2 Cd2 120.3(3) . .
C26 O3 Cd3 91.5(2) . 1_645
C26 O4 Cd3 89.8(3) . 1_645
C22 O5 Cd1 146.9(3) . 1_655
C22 O6 Cd1 121.7(2) . 2_456
C39 O7 Cd2 87.8(2) . 2_567
C39 O8 Cd2 94.3(2) . 2_567
C38 O9 Cd3 100.2(3) . .
C38 O10 Cd3 83.4(3) . .
C31 O11 Cd1 88.6(3) . .
C31 O12 Cd1 99.1(3) . .
O5 Cd1 N12 85.26(12) 1_455 .
O5 Cd1 N1 120.10(12) 1_455 .
N12 Cd1 N1 149.67(13) . .
O5 Cd1 O12 90.58(14) 1_455 .
N12 Cd1 O12 108.14(13) . .
N1 Cd1 O12 89.26(13) . .
O5 Cd1 O6 94.24(10) 1_455 2_456
N12 Cd1 O6 83.60(11) . 2_456
N1 Cd1 O6 78.50(10) . 2_456
O12 Cd1 O6 167.67(12) . 2_456
O5 Cd1 O11 130.01(13) 1_455 .
N12 Cd1 O11 78.78(13) . .
N1 Cd1 O11 94.15(13) . .
O12 Cd1 O11 51.86(14) . .
O6 Cd1 O11 129.84(13) 2_456 .
O2 Cd2 N4 92.58(12) . .
O2 Cd2 O8 113.07(10) . 2_567
N4 Cd2 O8 152.99(11) . 2_567
O2 Cd2 N5 85.98(12) . .
N4 Cd2 N5 104.72(13) . .
O8 Cd2 N5 86.15(12) 2_567 .
O2 Cd2 OW3 89.95(10) . .
N4 Cd2 OW3 85.74(11) . .
O8 Cd2 OW3 85.97(10) 2_567 .
N5 Cd2 OW3 168.92(11) . .
O2 Cd2 O7 166.41(10) . 2_567
N4 Cd2 O7 100.00(11) . 2_567
O8 Cd2 O7 55.49(9) 2_567 2_567
N5 Cd2 O7 85.87(11) . 2_567
OW3 Cd2 O7 96.04(10) . 2_567
O2 Cd2 C39 139.72(12) . 2_567
N4 Cd2 C39 127.70(12) . 2_567
O8 Cd2 C39 27.51(11) 2_567 2_567
N5 Cd2 C39 83.73(12) . 2_567
OW3 Cd2 C39 92.81(11) . 2_567
O7 Cd2 C39 28.08(11) 2_567 2_567
N8 Cd3 O9 106.31(13) . .
N8 Cd3 N9 110.70(13) . .
O9 Cd3 N9 86.53(13) . .
N8 Cd3 O3 150.38(12) . 1_465
O9 Cd3 O3 97.37(12) . 1_465
N9 Cd3 O3 87.88(13) . 1_465
N8 Cd3 O4 94.49(12) . 1_465
O9 Cd3 O4 145.82(13) . 1_465
N9 Cd3 O4 111.46(13) . 1_465
O3 Cd3 O4 56.50(10) 1_465 1_465
N8 Cd3 O10 86.64(12) . .
O9 Cd3 O10 53.49(12) . .
N9 Cd3 O10 139.89(12) . .
O3 Cd3 O10 93.62(12) 1_465 .
O4 Cd3 O10 102.43(12) 1_465 .
N8 Cd3 C26 122.57(13) . 1_465
O9 Cd3 C26 123.28(13) . 1_465
N9 Cd3 C26 100.07(13) . 1_465
O3 Cd3 C26 28.33(11) 1_465 1_465
O4 Cd3 C26 28.20(11) 1_465 1_465
O10 Cd3 C26 99.89(12) . 1_465
N8 Cd3 C38 96.09(13) . .
O9 Cd3 C38 26.75(12) . .
N9 Cd3 C38 113.28(13) . .
O3 Cd3 C38 97.29(13) 1_465 .
O4 Cd3 C38 126.34(13) 1_465 .
O10 Cd3 C38 26.78(12) . .
C26 Cd3 C38 114.81(14) 1_465 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.341(6) .
C1 N2 1.375(5) .
C1 H1 0.9300 .
C2 N1 1.377(5) .
C2 H2 0.9300 .
C3 N1 1.317(5) .
C3 N2 1.356(5) .
C3 H3 0.9300 .
C4 C5 1.386(5) .
C4 C9 1.388(6) .
C4 N2 1.434(5) .
C5 C6 1.384(5) .
C5 H5 0.9300 .
C6 C7 1.400(6) .
C6 C12 1.518(5) .
C7 C8 1.384(5) .
C7 C10 1.467(5) .
C8 C9 1.383(5) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C10 C18 1.384(6) .
C10 C11 1.396(6) .
C11 C15 1.385(5) .
C11 C12 1.523(5) .
C12 C13 1.527(6) .
C12 C14 1.534(6) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 C16 1.376(6) .
C15 H15 0.9300 .
C16 C17 1.392(6) .
C16 N3 1.449(5) .
C17 C18 1.391(5) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.346(6) .
C19 N3 1.375(5) .
C19 H19 0.9300 .
C20 N4 1.366(5) .
C20 H20 0.9300 .
C21 N4 1.318(5) .
C21 N3 1.338(5) .
C21 H21 0.9300 .
C22 O6 1.252(5) .
C22 O5 1.253(5) .
C22 C23 1.519(5) .
C23 C24 1.387(6) .
C23 C29 1.394(5) .
C24 C25 1.383(5) .
C24 H24 0.9300 .
C25 C27 1.397(5) .
C25 C26 1.490(6) .
C26 O4 1.252(5) .
C26 O3 1.258(5) .
C26 Cd3 2.650(4) 1_645
C27 C28 1.380(5) .
C27 H27 0.9300 .
C28 C29 1.395(5) .
C28 C30 1.506(5) .
C29 H29 0.9300 .
C30 O1 1.241(5) .
C30 O2 1.273(5) .
C31 O11 1.225(5) .
C31 O12 1.228(6) .
C31 C32 1.520(6) .
C32 C33 1.387(6) .
C32 C37 1.387(5) .
C33 C34 1.398(6) .
C33 H33 0.9300 .
C34 C35 1.378(5) .
C34 C38 1.493(6) .
C35 C36 1.393(6) .
C35 H35 0.9300 .
C36 C37 1.387(5) .
C36 C39 1.498(5) .
C37 H37 0.9300 .
C38 O10 1.249(5) .
C38 O9 1.259(6) .
C38 Cd3 2.753(5) .
C39 O8 1.251(5) .
C39 O7 1.272(5) .
C39 Cd2 2.700(4) 2_567
C40 C41 1.355(6) .
C40 N12 1.372(6) .
C40 H40 0.9300 .
C41 N11 1.374(6) .
C41 H41 0.9300 .
C42 N12 1.315(5) .
C42 N11 1.350(5) .
C42 H42 0.9300 .
C43 C44 1.384(6) .
C43 C48 1.385(6) .
C43 N11 1.432(5) .
C44 C45 1.382(6) .
C44 H44 0.9300 .
C45 C46 1.399(6) .
C45 C51 1.525(5) .
C46 C47 1.375(6) .
C46 C49 1.470(5) .
C47 C48 1.388(6) .
C47 H47 0.9300 .
C48 H48 0.9300 .
C49 C57 1.384(6) .
C49 C50 1.395(6) .
C50 C54 1.395(5) .
C50 C51 1.521(6) .
C51 C53 1.520(7) .
C51 C52 1.530(6) .
C52 H52A 0.9600 .
C52 H52B 0.9600 .
C52 H52C 0.9600 .
C53 H53A 0.9600 .
C53 H53B 0.9600 .
C53 H53C 0.9600 .
C54 C55 1.383(6) .
C54 H54 0.9300 .
C55 C56 1.388(6) .
C55 N10 1.440(5) 1_444
C56 C57 1.385(6) .
C56 H56 0.9300 .
C57 H57 0.9300 .
C58 C59 1.358(6) .
C58 N5 1.368(5) .
C58 H58 0.9300 .
C59 N6 1.374(5) .
C59 H59 0.9300 .
C60 N5 1.315(5) .
C60 N6 1.347(5) .
C60 H60 0.9300 .
C61 C62 1.380(6) .
C61 C66 1.388(6) .
C61 N6 1.443(5) .
C62 C63 1.396(6) .
C62 H62 0.9300 .
C63 C64 1.387(6) .
C63 H63 0.9300 .
C64 C65 1.400(6) .
C64 C71 1.473(5) .
C65 C66 1.383(5) .
C65 C67 1.511(5) .
C66 H66 0.9300 .
C67 C70 1.514(6) .
C67 C69 1.534(6) .
C67 C68 1.536(6) .
C68 H68A 0.9600 .
C68 H68B 0.9600 .
C68 H68C 0.9600 .
C69 H69A 0.9600 .
C69 H69B 0.9600 .
C69 H69C 0.9600 .
C70 C75 1.380(5) .
C70 C71 1.396(6) .
C71 C72 1.389(6) .
C72 C73 1.392(6) .
C72 H72 0.9300 .
C73 C74 1.393(6) .
C73 H73 0.9300 .
C74 C75 1.386(6) .
C74 N7 1.435(5) 1_756
C75 H75 0.9300 .
C76 N8 1.309(5) .
C76 N7 1.352(5) .
C76 H76 0.9300 .
C77 C78 1.348(6) .
C77 N7 1.367(5) .
C77 H77 0.9300 .
C78 N8 1.378(5) .
C78 H78 0.9300 .
C79 N9 1.315(5) .
C79 N10 1.341(5) .
C79 H79 0.9300 .
C80 C81 1.348(6) .
C80 N9 1.375(6) .
C80 H80 0.9300 .
C81 N10 1.367(5) .
C81 H81 0.9300 .
N1 Cd1 2.270(3) .
N4 Cd2 2.274(3) .
N5 Cd2 2.333(4) .
N7 C74 1.435(5) 1_354
N8 Cd3 2.216(3) .
N9 Cd3 2.283(4) .
N10 C55 1.440(5) 1_666
N12 Cd1 2.270(3) .
O2 Cd2 2.227(3) .
O3 Cd3 2.299(3) 1_645
O4 Cd3 2.340(3) 1_645
O5 Cd1 2.223(3) 1_655
O6 Cd1 2.349(3) 2_456
O7 Cd2 2.432(3) 2_567
O8 Cd2 2.301(3) 2_567
O9 Cd3 2.234(3) .
O10 Cd3 2.602(3) .
O11 Cd1 2.527(4) .
O12 Cd1 2.309(3) .
OW3 Cd2 2.378(3) .
Cd1 O5 2.223(3) 1_455
Cd1 O6 2.349(3) 2_456
Cd2 O8 2.301(3) 2_567
Cd2 O7 2.432(3) 2_567
Cd2 C39 2.700(4) 2_567
Cd3 O3 2.299(3) 1_465
Cd3 O4 2.340(3) 1_465
Cd3 C26 2.650(4) 1_465
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_4
N2 C1 C2 N1 0.6(5) . .
C9 C4 C5 C6 1.5(6) . .
N2 C4 C5 C6 -179.5(4) . .
C4 C5 C6 C7 -2.5(6) . .
C4 C5 C6 C12 177.9(4) . .
C5 C6 C7 C8 1.8(6) . .
C12 C6 C7 C8 -178.5(4) . .
C5 C6 C7 C10 -179.6(4) . .
C12 C6 C7 C10 0.1(5) . .
C6 C7 C8 C9 -0.1(6) . .
C10 C7 C8 C9 -178.3(4) . .
C7 C8 C9 C4 -0.9(6) . .
C5 C4 C9 C8 0.2(6) . .
N2 C4 C9 C8 -178.8(4) . .
C8 C7 C10 C18 -1.5(7) . .
C6 C7 C10 C18 -179.9(4) . .
C8 C7 C10 C11 178.1(4) . .
C6 C7 C10 C11 -0.3(5) . .
C18 C10 C11 C15 0.2(6) . .
C7 C10 C11 C15 -179.4(4) . .
C18 C10 C11 C12 -180.0(4) . .
C7 C10 C11 C12 0.4(5) . .
C5 C6 C12 C11 179.8(4) . .
C7 C6 C12 C11 0.1(4) . .
C5 C6 C12 C13 61.6(6) . .
C7 C6 C12 C13 -118.0(4) . .
C5 C6 C12 C14 -61.7(6) . .
C7 C6 C12 C14 118.6(4) . .
C15 C11 C12 C6 179.5(4) . .
C10 C11 C12 C6 -0.3(4) . .
C15 C11 C12 C13 -61.8(6) . .
C10 C11 C12 C13 118.4(4) . .
C15 C11 C12 C14 61.0(6) . .
C10 C11 C12 C14 -118.8(4) . .
C10 C11 C15 C16 -1.1(6) . .
C12 C11 C15 C16 179.1(4) . .
C11 C15 C16 C17 1.0(6) . .
C11 C15 C16 N3 -178.6(4) . .
C15 C16 C17 C18 -0.1(6) . .
N3 C16 C17 C18 179.5(4) . .
C11 C10 C18 C17 0.7(6) . .
C7 C10 C18 C17 -179.7(4) . .
C16 C17 C18 C10 -0.7(6) . .
N3 C19 C20 N4 -0.1(5) . .
O6 C22 C23 C24 6.7(5) . .
O5 C22 C23 C24 -173.3(4) . .
O6 C22 C23 C29 -177.3(3) . .
O5 C22 C23 C29 2.7(5) . .
C29 C23 C24 C25 -3.5(6) . .
C22 C23 C24 C25 172.6(4) . .
C23 C24 C25 C27 2.8(6) . .
C23 C24 C25 C26 -175.5(4) . .
C24 C25 C26 O4 -23.4(6) . .
C27 C25 C26 O4 158.3(4) . .
C24 C25 C26 O3 157.5(4) . .
C27 C25 C26 O3 -20.8(6) . .
C24 C25 C26 Cd3 -146(4) . 1_645
C27 C25 C26 Cd3 35(4) . 1_645
C24 C25 C27 C28 0.3(6) . .
C26 C25 C27 C28 178.6(4) . .
C25 C27 C28 C29 -2.6(6) . .
C25 C27 C28 C30 178.5(3) . .
C24 C23 C29 C28 1.2(6) . .
C22 C23 C29 C28 -174.9(3) . .
C27 C28 C29 C23 1.8(6) . .
C30 C28 C29 C23 -179.2(3) . .
C27 C28 C30 O1 162.5(4) . .
C29 C28 C30 O1 -16.4(5) . .
C27 C28 C30 O2 -18.4(5) . .
C29 C28 C30 O2 162.7(4) . .
O11 C31 C32 C33 62.6(6) . .
O12 C31 C32 C33 -125.9(5) . .
O11 C31 C32 C37 -118.5(5) . .
O12 C31 C32 C37 53.1(6) . .
C37 C32 C33 C34 -5.0(6) . .
C31 C32 C33 C34 173.9(4) . .
C32 C33 C34 C35 6.9(6) . .
C32 C33 C34 C38 -170.0(4) . .
C33 C34 C35 C36 -2.2(6) . .
C38 C34 C35 C36 174.8(4) . .
C34 C35 C36 C37 -4.3(6) . .
C34 C35 C36 C39 176.0(4) . .
C35 C36 C37 C32 6.2(6) . .
C39 C36 C37 C32 -174.2(4) . .
C33 C32 C37 C36 -1.5(6) . .
C31 C32 C37 C36 179.5(4) . .
C35 C34 C38 O10 158.6(4) . .
C33 C34 C38 O10 -24.5(7) . .
C35 C34 C38 O9 -23.1(6) . .
C33 C34 C38 O9 153.8(4) . .
C35 C34 C38 Cd3 -49.7(16) . .
C33 C34 C38 Cd3 127.2(13) . .
C37 C36 C39 O8 -171.1(4) . .
C35 C36 C39 O8 8.5(6) . .
C37 C36 C39 O7 10.9(6) . .
C35 C36 C39 O7 -169.5(4) . .
C37 C36 C39 Cd2 121.0(19) . 2_567
C35 C36 C39 Cd2 -59(2) . 2_567
N12 C40 C41 N11 0.0(6) . .
C48 C43 C44 C45 2.0(6) . .
N11 C43 C44 C45 -176.8(4) . .
C43 C44 C45 C46 0.4(6) . .
C43 C44 C45 C51 -179.2(4) . .
C44 C45 C46 C47 -3.0(6) . .
C51 C45 C46 C47 176.6(4) . .
C44 C45 C46 C49 177.7(4) . .
C51 C45 C46 C49 -2.7(5) . .
C45 C46 C47 C48 3.3(6) . .
C49 C46 C47 C48 -177.6(4) . .
C44 C43 C48 C47 -1.7(6) . .
N11 C43 C48 C47 177.0(4) . .
C46 C47 C48 C43 -0.9(6) . .
C47 C46 C49 C57 4.7(8) . .
C45 C46 C49 C57 -176.0(4) . .
C47 C46 C49 C50 -176.4(4) . .
C45 C46 C49 C50 2.9(5) . .
C57 C49 C50 C54 -1.9(6) . .
C46 C49 C50 C54 179.2(4) . .
C57 C49 C50 C51 177.1(4) . .
C46 C49 C50 C51 -1.9(5) . .
C49 C50 C51 C53 -118.0(4) . .
C54 C50 C51 C53 60.8(6) . .
C49 C50 C51 C45 0.3(5) . .
C54 C50 C51 C45 179.1(4) . .
C49 C50 C51 C52 118.2(4) . .
C54 C50 C51 C52 -62.9(6) . .
C44 C45 C51 C53 -60.9(6) . .
C46 C45 C51 C53 119.5(4) . .
C44 C45 C51 C50 -178.9(4) . .
C46 C45 C51 C50 1.5(5) . .
C44 C45 C51 C52 62.6(6) . .
C46 C45 C51 C52 -116.9(4) . .
C49 C50 C54 C55 0.2(6) . .
C51 C50 C54 C55 -178.5(4) . .
C50 C54 C55 C56 1.3(6) . .
C50 C54 C55 N10 -177.5(4) . 1_444
C54 C55 C56 C57 -1.2(7) . .
N10 C55 C56 C57 177.7(4) 1_444 .
C50 C49 C57 C56 2.0(6) . .
C46 C49 C57 C56 -179.3(4) . .
C55 C56 C57 C49 -0.5(6) . .
N5 C58 C59 N6 -1.3(5) . .
C66 C61 C62 C63 1.8(7) . .
N6 C61 C62 C63 -176.1(4) . .
C61 C62 C63 C64 -0.7(7) . .
C62 C63 C64 C65 -1.4(7) . .
C62 C63 C64 C71 177.2(4) . .
C63 C64 C65 C66 2.5(6) . .
C71 C64 C65 C66 -176.3(4) . .
C63 C64 C65 C67 -177.5(4) . .
C71 C64 C65 C67 3.7(5) . .
C64 C65 C66 C61 -1.4(6) . .
C67 C65 C66 C61 178.6(4) . .
C62 C61 C66 C65 -0.7(7) . .
N6 C61 C66 C65 177.3(4) . .
C66 C65 C67 C70 174.8(4) . .
C64 C65 C67 C70 -5.2(5) . .
C66 C65 C67 C69 56.5(6) . .
C64 C65 C67 C69 -123.5(4) . .
C66 C65 C67 C68 -67.5(6) . .
C64 C65 C67 C68 112.5(4) . .
C65 C67 C70 C75 -172.8(4) . .
C69 C67 C70 C75 -53.9(6) . .
C68 C67 C70 C75 69.5(6) . .
C65 C67 C70 C71 5.0(5) . .
C69 C67 C70 C71 124.0(4) . .
C68 C67 C70 C71 -112.6(4) . .
C75 C70 C71 C72 -1.8(7) . .
C67 C70 C71 C72 -179.8(4) . .
C75 C70 C71 C64 174.8(4) . .
C67 C70 C71 C64 -3.2(5) . .
C63 C64 C71 C72 -2.9(8) . .
C65 C64 C71 C72 175.8(5) . .
C63 C64 C71 C70 -179.0(5) . .
C65 C64 C71 C70 -0.3(5) . .
C70 C71 C72 C73 2.2(6) . .
C64 C71 C72 C73 -173.4(4) . .
C71 C72 C73 C74 -0.8(7) . .
C72 C73 C74 C75 -1.3(7) . .
C72 C73 C74 N7 176.4(4) . 1_756
C71 C70 C75 C74 -0.2(6) . .
C67 C70 C75 C74 177.5(4) . .
C73 C74 C75 C70 1.7(6) . .
N7 C74 C75 C70 -175.9(4) 1_756 .
N7 C77 C78 N8 0.8(5) . .
N9 C80 C81 N10 0.7(6) . .
N2 C3 N1 C2 0.1(5) . .
N2 C3 N1 Cd1 -174.5(3) . .
C1 C2 N1 C3 -0.4(5) . .
C1 C2 N1 Cd1 174.1(3) . .
N1 C3 N2 C1 0.3(5) . .
N1 C3 N2 C4 -180.0(4) . .
C2 C1 N2 C3 -0.5(5) . .
C2 C1 N2 C4 179.7(4) . .
C5 C4 N2 C3 -149.6(4) . .
C9 C4 N2 C3 29.4(6) . .
C5 C4 N2 C1 30.1(6) . .
C9 C4 N2 C1 -150.9(4) . .
N4 C21 N3 C19 0.6(5) . .
N4 C21 N3 C16 -178.5(4) . .
C20 C19 N3 C21 -0.3(5) . .
C20 C19 N3 C16 178.8(4) . .
C15 C16 N3 C21 -92.7(5) . .
C17 C16 N3 C21 87.7(5) . .
C15 C16 N3 C19 88.4(5) . .
C17 C16 N3 C19 -91.2(5) . .
N3 C21 N4 C20 -0.6(5) . .
N3 C21 N4 Cd2 179.1(3) . .
C19 C20 N4 C21 0.4(5) . .
C19 C20 N4 Cd2 -179.3(3) . .
N6 C60 N5 C58 0.4(5) . .
N6 C60 N5 Cd2 -174.3(3) . .
C59 C58 N5 C60 0.6(5) . .
C59 C58 N5 Cd2 174.5(3) . .
N5 C60 N6 C59 -1.2(5) . .
N5 C60 N6 C61 175.1(4) . .
C58 C59 N6 C60 1.5(5) . .
C58 C59 N6 C61 -174.6(4) . .
C62 C61 N6 C60 129.8(5) . .
C66 C61 N6 C60 -48.3(6) . .
C62 C61 N6 C59 -54.7(6) . .
C66 C61 N6 C59 127.2(5) . .
N8 C76 N7 C77 -0.1(5) . .
N8 C76 N7 C74 -177.5(4) . 1_354
C78 C77 N7 C76 -0.4(5) . .
C78 C77 N7 C74 176.9(4) . 1_354
N7 C76 N8 C78 0.6(5) . .
N7 C76 N8 Cd3 175.4(3) . .
C77 C78 N8 C76 -0.8(5) . .
C77 C78 N8 Cd3 -175.0(3) . .
N10 C79 N9 C80 0.5(5) . .
N10 C79 N9 Cd3 178.6(3) . .
C81 C80 N9 C79 -0.7(6) . .
C81 C80 N9 Cd3 -178.2(4) . .
N9 C79 N10 C81 -0.1(6) . .
N9 C79 N10 C55 176.0(4) . 1_666
C80 C81 N10 C79 -0.4(6) . .
C80 C81 N10 C55 -176.5(4) . 1_666
N12 C42 N11 C41 0.1(5) . .
N12 C42 N11 C43 -177.6(4) . .
C40 C41 N11 C42 0.0(6) . .
C40 C41 N11 C43 177.7(4) . .
C44 C43 N11 C42 -145.2(4) . .
C48 C43 N11 C42 36.0(6) . .
C44 C43 N11 C41 37.5(6) . .
C48 C43 N11 C41 -141.2(5) . .
N11 C42 N12 C40 -0.1(5) . .
N11 C42 N12 Cd1 -174.3(3) . .
C41 C40 N12 C42 0.0(6) . .
C41 C40 N12 Cd1 174.0(3) . .
O1 C30 O2 Cd2 23.8(5) . .
C28 C30 O2 Cd2 -155.2(2) . .
O4 C26 O3 Cd3 -3.1(5) . 1_645
C25 C26 O3 Cd3 176.0(3) . 1_645
O3 C26 O4 Cd3 3.0(4) . 1_645
C25 C26 O4 Cd3 -176.0(4) . 1_645
O6 C22 O5 Cd1 -129.0(4) . 1_655
C23 C22 O5 Cd1 51.0(6) . 1_655
O5 C22 O6 Cd1 72.3(5) . 2_456
C23 C22 O6 Cd1 -107.7(3) . 2_456
O8 C39 O7 Cd2 -6.7(4) . 2_567
C36 C39 O7 Cd2 171.2(3) . 2_567
O7 C39 O8 Cd2 7.1(4) . 2_567
C36 C39 O8 Cd2 -170.8(3) . 2_567
O10 C38 O9 Cd3 5.1(5) . .
C34 C38 O9 Cd3 -173.2(3) . .
O9 C38 O10 Cd3 -4.3(4) . .
C34 C38 O10 Cd3 173.9(4) . .
O12 C31 O11 Cd1 6.7(5) . .
C32 C31 O11 Cd1 178.1(4) . .
O11 C31 O12 Cd1 -7.5(5) . .
C32 C31 O12 Cd1 -179.2(3) . .
C42 N12 Cd1 O5 -21.9(3) . 1_455
C40 N12 Cd1 O5 165.3(4) . 1_455
C42 N12 Cd1 N1 126.9(3) . .
C40 N12 Cd1 N1 -46.0(5) . .
C42 N12 Cd1 O12 -110.9(3) . .
C40 N12 Cd1 O12 76.2(4) . .
C42 N12 Cd1 O6 73.0(3) . 2_456
C40 N12 Cd1 O6 -99.9(4) . 2_456
C42 N12 Cd1 O11 -154.2(4) . .
C40 N12 Cd1 O11 32.9(4) . .
C3 N1 Cd1 O5 -72.1(4) . 1_455
C2 N1 Cd1 O5 114.4(4) . 1_455
C3 N1 Cd1 N12 144.6(3) . .
C2 N1 Cd1 N12 -28.9(5) . .
C3 N1 Cd1 O12 18.1(4) . .
C2 N1 Cd1 O12 -155.3(4) . .
C3 N1 Cd1 O6 -160.4(4) . 2_456
C2 N1 Cd1 O6 26.2(4) . 2_456
C3 N1 Cd1 O11 69.8(4) . .
C2 N1 Cd1 O11 -103.6(4) . .
C31 O12 Cd1 O5 -140.1(3) . 1_455
C31 O12 Cd1 N12 -54.9(4) . .
C31 O12 Cd1 N1 99.8(3) . .
C31 O12 Cd1 O6 106.8(6) . 2_456
C31 O12 Cd1 O11 4.0(3) . .
C31 O11 Cd1 O5 46.1(4) . 1_455
C31 O11 Cd1 N12 120.1(3) . .
C31 O11 Cd1 N1 -89.7(3) . .
C31 O11 Cd1 O12 -3.9(3) . .
C31 O11 Cd1 O6 -168.2(3) . 2_456
C30 O2 Cd2 N4 48.8(3) . .
C30 O2 Cd2 O8 -122.5(3) . 2_567
C30 O2 Cd2 N5 153.4(3) . .
C30 O2 Cd2 OW3 -36.9(3) . .
C30 O2 Cd2 O7 -153.3(4) . 2_567
C30 O2 Cd2 C39 -131.2(3) . 2_567
C21 N4 Cd2 O2 17.4(3) . .
C20 N4 Cd2 O2 -163.0(4) . .
C21 N4 Cd2 O8 179.6(3) . 2_567
C20 N4 Cd2 O8 -0.7(5) . 2_567
C21 N4 Cd2 N5 -69.1(3) . .
C20 N4 Cd2 N5 110.5(4) . .
C21 N4 Cd2 OW3 107.1(3) . .
C20 N4 Cd2 OW3 -73.2(4) . .
C21 N4 Cd2 O7 -157.5(3) . 2_567
C20 N4 Cd2 O7 22.2(4) . 2_567
C21 N4 Cd2 C39 -162.6(3) . 2_567
C20 N4 Cd2 C39 17.1(4) . 2_567
C60 N5 Cd2 O2 171.0(4) . .
C58 N5 Cd2 O2 -2.0(4) . .
C60 N5 Cd2 N4 -97.3(3) . .
C58 N5 Cd2 N4 89.6(4) . .
C60 N5 Cd2 O8 57.6(3) . 2_567
C58 N5 Cd2 O8 -115.5(4) . 2_567
C60 N5 Cd2 OW3 102.3(6) . .
C58 N5 Cd2 OW3 -70.7(7) . .
C60 N5 Cd2 O7 1.9(3) . 2_567
C58 N5 Cd2 O7 -171.1(4) . 2_567
C60 N5 Cd2 C39 30.1(3) . 2_567
C58 N5 Cd2 C39 -143.0(4) . 2_567
C76 N8 Cd3 O9 -114.4(3) . .
C78 N8 Cd3 O9 58.9(4) . .
C76 N8 Cd3 N9 153.1(3) . .
C78 N8 Cd3 N9 -33.5(4) . .
C76 N8 Cd3 O3 27.3(5) . 1_465
C78 N8 Cd3 O3 -159.3(3) . 1_465
C76 N8 Cd3 O4 38.1(3) . 1_465
C78 N8 Cd3 O4 -148.5(4) . 1_465
C76 N8 Cd3 O10 -64.1(3) . .
C78 N8 Cd3 O10 109.3(4) . .
C76 N8 Cd3 C26 35.5(4) . 1_465
C78 N8 Cd3 C26 -151.1(4) . 1_465
C76 N8 Cd3 C38 -89.2(3) . .
C78 N8 Cd3 C38 84.2(4) . .
C38 O9 Cd3 N8 70.5(3) . .
C38 O9 Cd3 N9 -179.0(3) . .
C38 O9 Cd3 O3 -91.6(3) . 1_465
C38 O9 Cd3 O4 -54.7(4) . 1_465
C38 O9 Cd3 O10 -2.5(3) . .
C38 O9 Cd3 C26 -79.2(3) . 1_465
C79 N9 Cd3 N8 137.2(3) . .
C80 N9 Cd3 N8 -45.6(5) . .
C79 N9 Cd3 O9 31.0(3) . .
C80 N9 Cd3 O9 -151.7(5) . .
C79 N9 Cd3 O3 -66.5(3) . 1_465
C80 N9 Cd3 O3 110.7(5) . 1_465
C79 N9 Cd3 O4 -119.0(3) . 1_465
C80 N9 Cd3 O4 58.2(5) . 1_465
C79 N9 Cd3 O10 26.6(4) . .
C80 N9 Cd3 O10 -156.2(4) . .
C79 N9 Cd3 C26 -92.2(3) . 1_465
C80 N9 Cd3 C26 85.1(5) . 1_465
C79 N9 Cd3 C38 30.5(4) . .
C80 N9 Cd3 C38 -152.2(5) . .
C38 O10 Cd3 N8 -110.6(3) . .
C38 O10 Cd3 O9 2.5(3) . .
C38 O10 Cd3 N9 8.0(4) . .
C38 O10 Cd3 O3 99.0(3) . 1_465
C38 O10 Cd3 O4 155.5(3) . 1_465
C38 O10 Cd3 C26 126.9(3) . 1_465
O10 C38 Cd3 N8 70.0(3) . .
O9 C38 Cd3 N8 -114.6(3) . .
C34 C38 Cd3 N8 -84.4(14) . .
O10 C38 Cd3 O9 -175.5(5) . .
C34 C38 Cd3 O9 30.2(13) . .
O10 C38 Cd3 N9 -174.4(2) . .
O9 C38 Cd3 N9 1.1(3) . .
C34 C38 Cd3 N9 31.3(15) . .
O10 C38 Cd3 O3 -83.5(3) . 1_465
O9 C38 Cd3 O3 91.9(3) . 1_465
C34 C38 Cd3 O3 122.1(14) . 1_465
O10 C38 Cd3 O4 -30.2(3) . 1_465
O9 C38 Cd3 O4 145.3(3) . 1_465
C34 C38 Cd3 O4 175.5(14) . 1_465
O9 C38 Cd3 O10 175.5(5) . .
C34 C38 Cd3 O10 -154.3(16) . .
O10 C38 Cd3 C26 -60.3(3) . 1_465
O9 C38 Cd3 C26 115.2(3) . 1_465
C34 C38 Cd3 C26 145.4(14) . 1_465
