#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:12:09 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185471 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/98/7039809.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_7039809
loop_
_publ_author_name
'Liu, Lei-Lei'
'Yu, Cai-Xia'
'Du, Ji-Min'
'Liu, Shi-Min'
'Cao, Jing-Shuai'
'Ma, Lu-Fang'
_publ_section_title
;
 Construction of five Zn(ii)/Cd(ii) coordination polymers derived from a
 new linear carboxylate/pyridyl ligand: design, synthesis, and
 photocatalytic properties.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12352
_journal_page_last               12361
_journal_paper_doi               10.1039/c6dt02312f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C76 H56 Cd2 N12 O12'
_chemical_formula_sum            'C76 H56 Cd2 N12 O12'
_chemical_formula_weight         1554.12
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-06-28 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 128.230(17)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   46.985(9)
_cell_length_b                   7.8054(16)
_cell_length_c                   44.66(2)
_cell_measurement_reflns_used    4681
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      2.95
_cell_volume                     12866(7)
_computing_cell_refinement       'Bruker SAINT (Bruker, 2003)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2005)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2003)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            43400
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.161
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6304
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         3.600
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         11330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0752P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6830
_reflns_number_total             11330
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt02312f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7039808--7039812.cif.'
_cod_database_code               7039809
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.897
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.0000 1.16703(8) 0.2500 0.03805(18) Uani 1 2 d S T P
Cd2 Cd 0.49901(2) 0.43015(5) 0.62278(2) 0.04064(15) Uani 1 1 d . . .
Cd3 Cd 1.0000 0.0000 1.0000 0.03538(17) Uani 1 2 d S . P
C1 C 0.42854(12) 0.3577(7) 0.56469(14) 0.0351(13) Uani 1 1 d . . .
C2 C 0.38898(12) 0.3537(7) 0.53052(14) 0.0351(13) Uani 1 1 d . . .
C3 C 0.36424(12) 0.2701(7) 0.53259(14) 0.0427(14) Uani 1 1 d . . .
H3 H 0.3722 0.2082 0.5543 0.051 Uiso 1 1 calc R U .
C4 C 0.32774(12) 0.2791(8) 0.50218(14) 0.0462(15) Uani 1 1 d . . .
H4 H 0.3110 0.2264 0.5039 0.055 Uiso 1 1 calc R U .
C5 C 0.31582(12) 0.3650(7) 0.46946(14) 0.0370(13) Uani 1 1 d . . .
C6 C 0.34059(12) 0.4493(7) 0.46681(14) 0.0380(13) Uani 1 1 d . . .
H6 H 0.3328 0.5084 0.4448 0.046 Uiso 1 1 calc R U .
C7 C 0.37682(12) 0.4420(7) 0.49773(13) 0.0349(13) Uani 1 1 d . . .
H7 H 0.3935 0.4980 0.4965 0.042 Uiso 1 1 calc R U .
C8 C 0.23024(12) 0.4345(7) 0.38000(15) 0.0407(14) Uani 1 1 d . . .
C9 C 0.21876(13) 0.5111(7) 0.34655(15) 0.0457(15) Uani 1 1 d . . .
H9 H 0.2359 0.5558 0.3447 0.055 Uiso 1 1 calc R U .
C10 C 0.18295(12) 0.5237(7) 0.31598(15) 0.0430(15) Uani 1 1 d . . .
H10 H 0.1757 0.5763 0.2936 0.052 Uiso 1 1 calc R U .
C11 C 0.15767(12) 0.4566(8) 0.31908(15) 0.0445(15) Uani 1 1 d . . .
C12 C 0.16863(13) 0.3785(8) 0.35255(15) 0.0535(17) Uani 1 1 d . . .
H12 H 0.1515 0.3334 0.3545 0.064 Uiso 1 1 calc R U .
C13 C 0.20476(13) 0.3680(8) 0.38280(15) 0.0482(15) Uani 1 1 d . . .
H13 H 0.2121 0.3157 0.4053 0.058 Uiso 1 1 calc R U .
C14 C 0.10640(12) 0.5276(8) 0.25508(14) 0.0460(15) Uani 1 1 d . . .
H14A H 0.1194 0.4824 0.2464 0.055 Uiso 1 1 calc R U .
H14B H 0.1083 0.6515 0.2560 0.055 Uiso 1 1 calc R U .
C15 C 0.06714(12) 0.4733(7) 0.22842(14) 0.0359(13) Uani 1 1 d . . .
C16 C 0.04559(13) 0.5065(7) 0.18969(15) 0.0432(14) Uani 1 1 d . . .
H16 H 0.0545 0.5697 0.1795 0.052 Uiso 1 1 calc R U .
C17 C 0.01080(12) 0.4444(7) 0.16664(14) 0.0377(13) Uani 1 1 d . . .
H17 H -0.0040 0.4626 0.1405 0.045 Uiso 1 1 calc R U .
C18 C -0.00202(11) 0.3549(7) 0.18271(14) 0.0360(13) Uani 1 1 d . . .
H18 H -0.0255 0.3122 0.1668 0.043 Uiso 1 1 calc R U .
C19 C 0.05192(12) 0.3883(7) 0.24223(14) 0.0377(13) Uani 1 1 d . . .
H19 H 0.0659 0.3722 0.2684 0.045 Uiso 1 1 calc R U .
C20 C 0.49806(12) 0.6375(8) 0.68470(14) 0.0398(14) Uani 1 1 d . . .
H20 H 0.5207 0.5855 0.7004 0.048 Uiso 1 1 calc R U .
C21 C 0.48710(12) 0.7392(7) 0.70059(14) 0.0414(13) Uani 1 1 d . . .
H21 H 0.5023 0.7558 0.7268 0.050 Uiso 1 1 calc R U .
C22 C 0.45340(12) 0.8183(7) 0.67788(14) 0.0423(14) Uani 1 1 d . . .
H22 H 0.4459 0.8891 0.6886 0.051 Uiso 1 1 calc R U .
C23 C 0.43100(11) 0.7889(7) 0.63848(13) 0.0334(12) Uani 1 1 d . . .
C24 C 0.44423(12) 0.6860(7) 0.62458(14) 0.0393(14) Uani 1 1 d . . .
H24 H 0.4298 0.6677 0.5984 0.047 Uiso 1 1 calc R U .
C25 C 0.39410(12) 0.8717(8) 0.61377(14) 0.0447(15) Uani 1 1 d . . .
H25A H 0.3806 0.8415 0.6229 0.054 Uiso 1 1 calc R U .
H25B H 0.3966 0.9953 0.6147 0.054 Uiso 1 1 calc R U .
C26 C 0.33933(12) 0.8518(7) 0.54903(14) 0.0382(13) Uani 1 1 d . . .
C27 C 0.32285(12) 0.7777(7) 0.51383(14) 0.0431(14) Uani 1 1 d . . .
H27 H 0.3360 0.7041 0.5101 0.052 Uiso 1 1 calc R U .
C28 C 0.28693(12) 0.8118(7) 0.48395(15) 0.0431(14) Uani 1 1 d . . .
H28 H 0.2762 0.7647 0.4600 0.052 Uiso 1 1 calc R U .
C29 C 0.26690(12) 0.9165(7) 0.48979(14) 0.0337(13) Uani 1 1 d . . .
C30 C 0.28349(13) 0.9867(7) 0.52578(14) 0.0404(14) Uani 1 1 d . . .
H30 H 0.2700 1.0552 0.5299 0.048 Uiso 1 1 calc R U .
C31 C 0.31944(12) 0.9568(7) 0.55540(15) 0.0378(13) Uani 1 1 d . . .
H31 H 0.3303 1.0056 0.5792 0.045 Uiso 1 1 calc R U .
C32 C 0.17915(12) 0.9416(7) 0.39987(14) 0.0370(13) Uani 1 1 d . . .
C33 C 0.16413(13) 0.8780(7) 0.36411(15) 0.0448(15) Uani 1 1 d . . .
H33 H 0.1781 0.8112 0.3604 0.054 Uiso 1 1 calc R U .
C34 C 0.12828(12) 0.9129(7) 0.33357(15) 0.0452(15) Uani 1 1 d . . .
H34 H 0.1182 0.8680 0.3096 0.054 Uiso 1 1 calc R U .
C35 C 0.10752(12) 1.0155(7) 0.33896(15) 0.0386(13) Uani 1 1 d . . .
C36 C 0.12292(12) 1.0738(7) 0.37511(14) 0.0405(14) Uani 1 1 d . . .
H36 H 0.1089 1.1397 0.3788 0.049 Uiso 1 1 calc R U .
C37 C 0.15822(12) 1.0390(7) 0.40603(14) 0.0388(13) Uani 1 1 d . . .
H37 H 0.1678 1.0789 0.4302 0.047 Uiso 1 1 calc R U .
C38 C 0.06961(13) 1.0669(9) 0.30623(16) 0.0462(16) Uani 1 1 d . . .
C39 C 0.56852(12) 0.5167(7) 0.68036(14) 0.0324(12) Uani 1 1 d . . .
C40 C 0.60776(11) 0.5428(6) 0.71414(13) 0.0292(12) Uani 1 1 d . . .
C41 C 0.62216(11) 0.4666(7) 0.74892(13) 0.0312(12) Uani 1 1 d . . .
H41 H 0.6072 0.4021 0.7515 0.037 Uiso 1 1 calc R U .
C42 C 0.65835(11) 0.4846(7) 0.77981(14) 0.0372(13) Uani 1 1 d . . .
H42 H 0.6677 0.4335 0.8030 0.045 Uiso 1 1 calc R U .
C43 C 0.68060(11) 0.5810(6) 0.77545(13) 0.0304(12) Uani 1 1 d . . .
C44 C 0.66663(12) 0.6583(7) 0.74128(14) 0.0378(13) Uani 1 1 d . . .
H44 H 0.6815 0.7226 0.7385 0.045 Uiso 1 1 calc R U .
C45 C 0.62985(12) 0.6396(7) 0.71068(14) 0.0381(13) Uani 1 1 d . . .
H45 H 0.6203 0.6936 0.6877 0.046 Uiso 1 1 calc R U .
C46 C 0.76767(11) 0.5801(6) 0.86631(14) 0.0322(12) Uani 1 1 d . . .
C47 C 0.78195(12) 0.5137(7) 0.90160(14) 0.0407(14) Uani 1 1 d . . .
H47 H 0.7669 0.4537 0.9049 0.049 Uiso 1 1 calc R U .
C48 C 0.81826(12) 0.5343(7) 0.93236(14) 0.0349(13) Uani 1 1 d . . .
H48 H 0.8277 0.4902 0.9562 0.042 Uiso 1 1 calc R U .
C49 C 0.84013(11) 0.6223(7) 0.92666(14) 0.0316(12) Uani 1 1 d . . .
C50 C 0.82591(12) 0.6912(7) 0.89158(14) 0.0396(14) Uani 1 1 d . . .
H50 H 0.8408 0.7530 0.8884 0.048 Uiso 1 1 calc R U .
C51 C 0.78979(12) 0.6697(7) 0.86106(14) 0.0394(14) Uani 1 1 d . . .
H51 H 0.7804 0.7146 0.8373 0.047 Uiso 1 1 calc R U .
C52 C 0.89372(12) 0.5873(7) 0.99154(14) 0.0395(14) Uani 1 1 d . . .
H52A H 0.8939 0.4631 0.9914 0.047 Uiso 1 1 calc R U .
H52B H 0.8807 0.6250 1.0008 0.047 Uiso 1 1 calc R U .
C53 C 0.93177(11) 0.6550(7) 1.01680(13) 0.0330(12) Uani 1 1 d . . .
C54 C 0.95387(11) 0.6212(6) 1.05596(13) 0.0309(12) Uani 1 1 d . . .
H54 H 0.9455 0.5545 1.0663 0.037 Uiso 1 1 calc R U .
C55 C 0.98846(12) 0.6890(6) 1.07899(13) 0.0341(13) Uani 1 1 d . . .
H55 H 1.0037 0.6689 1.1051 0.041 Uiso 1 1 calc R U .
C56 C 0.99995(11) 0.7867(7) 1.06261(13) 0.0334(13) Uani 1 1 d . . .
H56 H 1.0232 0.8322 1.0784 0.040 Uiso 1 1 calc R U .
C57 C 0.94608(11) 0.7522(7) 1.00325(13) 0.0316(12) Uani 1 1 d . . .
H57 H 0.9317 0.7723 0.9772 0.038 Uiso 1 1 calc R U .
C58 C 0.49800(11) 0.2191(6) 0.55884(13) 0.0305(12) Uani 1 1 d . . .
H58 H 0.4747 0.2644 0.5429 0.037 Uiso 1 1 calc R U .
C59 C 0.51026(12) 0.1215(6) 0.54303(13) 0.0329(12) Uani 1 1 d . . .
H59 H 0.4952 0.0994 0.5170 0.039 Uiso 1 1 calc R U .
C60 C 0.54489(12) 0.0576(6) 0.56619(13) 0.0325(12) Uani 1 1 d . . .
H60 H 0.5536 -0.0079 0.5561 0.039 Uiso 1 1 calc R U .
C61 C 0.56663(11) 0.0924(7) 0.60494(13) 0.0319(12) Uani 1 1 d . . .
C62 C 0.55239(11) 0.1884(7) 0.61867(13) 0.0345(13) Uani 1 1 d . . .
H62 H 0.5670 0.2112 0.6447 0.041 Uiso 1 1 calc R U .
C63 C 0.60553(12) 0.0303(7) 0.63095(14) 0.0419(14) Uani 1 1 d . . .
H63A H 0.6063 -0.0938 0.6321 0.050 Uiso 1 1 calc R U .
H63B H 0.6183 0.0685 0.6216 0.050 Uiso 1 1 calc R U .
C64 C 0.65830(12) 0.0862(7) 0.69561(14) 0.0342(13) Uani 1 1 d . . .
C65 C 0.68143(12) 0.0020(7) 0.69134(14) 0.0384(13) Uani 1 1 d . . .
H65 H 0.6728 -0.0485 0.6683 0.046 Uiso 1 1 calc R U .
C66 C 0.71793(13) -0.0051(7) 0.72250(15) 0.0413(14) Uani 1 1 d . . .
H66 H 0.7339 -0.0613 0.7202 0.050 Uiso 1 1 calc R U .
C67 C 0.73101(11) 0.0694(7) 0.75683(14) 0.0347(13) Uani 1 1 d . . .
C68 C 0.70729(12) 0.1556(7) 0.76050(14) 0.0412(14) Uani 1 1 d . . .
H68 H 0.7158 0.2071 0.7835 0.049 Uiso 1 1 calc R U .
C69 C 0.67111(12) 0.1634(7) 0.72969(13) 0.0389(14) Uani 1 1 d . . .
H69 H 0.6551 0.2212 0.7318 0.047 Uiso 1 1 calc R U .
C70 C 0.81760(11) 0.1066(6) 0.84708(13) 0.0292(12) Uani 1 1 d . . .
C71 C 0.84126(11) 0.0189(7) 0.84388(14) 0.0360(13) Uani 1 1 d . . .
H71 H 0.8326 -0.0345 0.8211 0.043 Uiso 1 1 calc R U .
C72 C 0.87768(11) 0.0111(7) 0.87464(13) 0.0339(12) Uani 1 1 d . . .
H72 H 0.8935 -0.0502 0.8728 0.041 Uiso 1 1 calc R U .
C73 C 0.89054(11) 0.0949(6) 0.90825(13) 0.0293(12) Uani 1 1 d . . .
C74 C 0.86709(12) 0.1859(7) 0.91088(14) 0.0391(14) Uani 1 1 d . . .
H74 H 0.8758 0.2445 0.9332 0.047 Uiso 1 1 calc R U .
C75 C 0.83054(12) 0.1902(7) 0.88038(14) 0.0411(14) Uani 1 1 d . . .
H75 H 0.8147 0.2499 0.8824 0.049 Uiso 1 1 calc R U .
C76 C 0.92994(12) 0.0807(7) 0.94203(14) 0.0327(13) Uani 1 1 d . . .
N1 N 0.27770(10) 0.3667(6) 0.43998(13) 0.0431(12) Uani 1 1 d . . .
N2 N 0.26806(10) 0.4364(6) 0.40991(13) 0.0504(13) Uani 1 1 d . . .
N3 N 0.01800(10) 0.3272(6) 0.22016(12) 0.0381(11) Uani 1 1 d . . .
N4 N 0.47709(10) 0.6103(6) 0.64691(12) 0.0390(11) Uani 1 1 d . . .
N5 N 0.23008(10) 0.9632(6) 0.46108(12) 0.0402(11) Uani 1 1 d . . .
N6 N 0.21644(10) 0.8961(6) 0.42913(13) 0.0432(12) Uani 1 1 d . . .
N7 N 0.71837(10) 0.6097(6) 0.80515(12) 0.0374(11) Uani 1 1 d . . .
N8 N 0.73024(10) 0.5482(6) 0.83660(12) 0.0387(11) Uani 1 1 d . . .
N9 N 0.97964(9) 0.8196(5) 1.02558(10) 0.0316(10) Uani 1 1 d . . .
N10 N 0.51851(9) 0.2508(6) 0.59637(10) 0.0327(10) Uani 1 1 d . . .
N11 N 0.76859(10) 0.0520(6) 0.78660(12) 0.0413(12) Uani 1 1 d . . .
N12 N 0.77929(10) 0.1209(6) 0.81692(12) 0.0364(11) Uani 1 1 d . . .
O1 O 0.44133(8) 0.2598(5) 0.59219(10) 0.0482(10) Uani 1 1 d . . .
O2 O 0.44715(8) 0.4695(5) 0.56360(10) 0.0445(10) Uani 1 1 d . . .
O3 O 0.12099(8) 0.4617(6) 0.29127(10) 0.0602(12) Uani 1 1 d . . .
O4 O 0.37549(8) 0.8130(5) 0.57588(10) 0.0466(10) Uani 1 1 d . . .
O5 O 0.05248(9) 0.9843(5) 0.27502(11) 0.0563(11) Uani 1 1 d . . .
O6 O 0.05532(9) 1.1889(6) 0.31085(11) 0.0673(14) Uani 1 1 d . . .
O7 O 0.55188(8) 0.3987(5) 0.68230(9) 0.0413(9) Uani 1 1 d . . .
O8 O 0.55404(8) 0.6088(5) 0.65165(10) 0.0452(10) Uani 1 1 d . . .
O9 O 0.87663(8) 0.6506(5) 0.95436(9) 0.0455(10) Uani 1 1 d . . .
O10 O 0.62156(8) 0.0999(5) 0.66729(9) 0.0491(11) Uani 1 1 d . . .
O11 O 0.94365(8) 0.1754(5) 0.97017(10) 0.0428(10) Uani 1 1 d . . .
O12 O 0.94776(8) -0.0361(5) 0.94067(9) 0.0373(9) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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'
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
O6 Cd1 O6 171.6(2) . 2
O6 Cd1 N3 80.31(14) . 2_565
O6 Cd1 N3 95.14(15) 2 2_565
O6 Cd1 N3 95.15(15) . 1_565
O6 Cd1 N3 80.31(14) 2 1_565
N3 Cd1 N3 115.2(2) 2_565 1_565
O6 Cd1 O5 131.23(15) . 2
O6 Cd1 O5 55.02(14) 2 2
N3 Cd1 O5 87.36(13) 2_565 2
N3 Cd1 O5 132.23(14) 1_565 2
O6 Cd1 O5 55.02(14) . .
O6 Cd1 O5 131.23(15) 2 .
N3 Cd1 O5 132.23(14) 2_565 .
N3 Cd1 O5 87.35(13) 1_565 .
O5 Cd1 O5 108.47(18) 2 .
O6 Cd1 C38 27.26(16) . .
O6 Cd1 C38 158.59(18) 2 .
N3 Cd1 C38 106.22(17) 2_565 .
N3 Cd1 C38 91.57(15) 1_565 .
O5 Cd1 C38 123.38(17) 2 .
O5 Cd1 C38 27.77(16) . .
O6 Cd1 C38 158.59(18) . 2
O6 Cd1 C38 27.26(16) 2 2
N3 Cd1 C38 91.57(15) 2_565 2
N3 Cd1 C38 106.22(17) 1_565 2
O5 Cd1 C38 27.76(16) 2 2
O5 Cd1 C38 123.38(17) . 2
C38 Cd1 C38 146.7(3) . 2
O2 Cd2 O7 178.18(14) . .
O2 Cd2 N10 88.10(13) . .
O7 Cd2 N10 92.25(13) . .
O2 Cd2 N4 89.64(14) . .
O7 Cd2 N4 90.02(14) . .
N10 Cd2 N4 177.71(12) . .
O2 Cd2 O8 123.83(13) . .
O7 Cd2 O8 54.39(12) . .
N10 Cd2 O8 89.48(13) . .
N4 Cd2 O8 92.10(13) . .
O2 Cd2 O1 54.33(13) . .
O7 Cd2 O1 127.44(13) . .
N10 Cd2 O1 92.07(13) . .
N4 Cd2 O1 86.29(13) . .
O8 Cd2 O1 177.52(12) . .
O2 Cd2 C39 151.07(16) . .
O7 Cd2 C39 27.15(14) . .
N10 Cd2 C39 90.54(13) . .
N4 Cd2 C39 91.63(14) . .
O8 Cd2 C39 27.25(13) . .
O1 Cd2 C39 154.58(15) . .
O2 Cd2 C1 27.30(15) . .
O7 Cd2 C1 154.44(16) . .
N10 Cd2 C1 91.14(14) . .
N4 Cd2 C1 86.67(14) . .
O8 Cd2 C1 151.00(15) . .
O1 Cd2 C1 27.06(13) . .
C39 Cd2 C1 177.56(16) . .
O12 Cd3 O12 180.0 . 5_757
O12 Cd3 N9 88.75(13) . 5_767
O12 Cd3 N9 91.25(13) 5_757 5_767
O12 Cd3 N9 91.25(13) . 1_545
O12 Cd3 N9 88.75(13) 5_757 1_545
N9 Cd3 N9 180.00(14) 5_767 1_545
O12 Cd3 O11 54.55(12) . .
O12 Cd3 O11 125.45(12) 5_757 .
N9 Cd3 O11 91.61(12) 5_767 .
N9 Cd3 O11 88.39(12) 1_545 .
O12 Cd3 O11 125.45(12) . 5_757
O12 Cd3 O11 54.55(12) 5_757 5_757
N9 Cd3 O11 88.39(12) 5_767 5_757
N9 Cd3 O11 91.61(12) 1_545 5_757
O11 Cd3 O11 180.0 . 5_757
O12 Cd3 C76 152.51(14) . 5_757
O12 Cd3 C76 27.49(14) 5_757 5_757
N9 Cd3 C76 89.12(14) 5_767 5_757
N9 Cd3 C76 90.88(13) 1_545 5_757
O11 Cd3 C76 152.92(13) . 5_757
O11 Cd3 C76 27.08(13) 5_757 5_757
O12 Cd3 C76 27.49(14) . .
O12 Cd3 C76 152.51(14) 5_757 .
N9 Cd3 C76 90.88(13) 5_767 .
N9 Cd3 C76 89.12(14) 1_545 .
O11 Cd3 C76 27.08(13) . .
O11 Cd3 C76 152.92(13) 5_757 .
C76 Cd3 C76 180.0 5_757 .
O1 C1 O2 122.9(4) . .
O1 C1 C2 121.8(5) . .
O2 C1 C2 115.2(5) . .
O1 C1 Cd2 68.0(3) . .
O2 C1 Cd2 55.0(2) . .
C2 C1 Cd2 168.9(4) . .
C7 C2 C3 119.5(4) . .
C7 C2 C1 120.3(4) . .
C3 C2 C1 120.1(5) . .
C4 C3 C2 119.5(5) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C5 C4 C3 120.8(5) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
C4 C5 C6 120.3(4) . .
C4 C5 N1 116.1(4) . .
C6 C5 N1 123.5(5) . .
C7 C6 C5 118.1(5) . .
C7 C6 H6 121.0 . .
C5 C6 H6 121.0 . .
C6 C7 C2 121.8(4) . .
C6 C7 H7 119.1 . .
C2 C7 H7 119.1 . .
C9 C8 C13 118.9(5) . .
C9 C8 N2 116.2(5) . .
C13 C8 N2 124.8(5) . .
C10 C9 C8 122.1(5) . .
C10 C9 H9 118.9 . .
C8 C9 H9 118.9 . .
C9 C10 C11 118.5(5) . .
C9 C10 H10 120.8 . .
C11 C10 H10 120.8 . .
O3 C11 C10 125.2(5) . .
O3 C11 C12 114.3(5) . .
C10 C11 C12 120.4(4) . .
C13 C12 C11 119.8(5) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C8 120.2(5) . .
C12 C13 H13 119.9 . .
C8 C13 H13 119.9 . .
O3 C14 C15 107.0(4) . .
O3 C14 H14A 110.3 . .
C15 C14 H14A 110.3 . .
O3 C14 H14B 110.3 . .
C15 C14 H14B 110.3 . .
H14A C14 H14B 108.6 . .
C19 C15 C16 118.1(4) . .
C19 C15 C14 120.3(4) . .
C16 C15 C14 121.6(5) . .
C17 C16 C15 118.8(5) . .
C17 C16 H16 120.6 . .
C15 C16 H16 120.6 . .
C16 C17 C18 119.3(5) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
N3 C18 C17 122.6(4) . .
N3 C18 H18 118.7 . .
C17 C18 H18 118.7 . .
N3 C19 C15 123.8(5) . .
N3 C19 H19 118.1 . .
C15 C19 H19 118.1 . .
N4 C20 C21 121.8(5) . .
N4 C20 H20 119.1 . .
C21 C20 H20 119.1 . .
C20 C21 C22 120.5(5) . .
C20 C21 H21 119.8 . .
C22 C21 H21 119.8 . .
C21 C22 C23 118.3(5) . .
C21 C22 H22 120.8 . .
C23 C22 H22 120.8 . .
C24 C23 C22 117.6(4) . .
C24 C23 C25 123.8(5) . .
C22 C23 C25 118.6(5) . .
N4 C24 C23 123.5(5) . .
N4 C24 H24 118.3 . .
C23 C24 H24 118.3 . .
O4 C25 C23 108.4(4) . .
O4 C25 H25A 110.0 . .
C23 C25 H25A 110.0 . .
O4 C25 H25B 110.0 . .
C23 C25 H25B 110.0 . .
H25A C25 H25B 108.4 . .
O4 C26 C27 114.9(4) . .
O4 C26 C31 124.9(5) . .
C27 C26 C31 120.3(4) . .
C26 C27 C28 120.6(5) . .
C26 C27 H27 119.7 . .
C28 C27 H27 119.7 . .
C27 C28 C29 119.8(5) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C28 C29 C30 119.2(4) . .
C28 C29 N5 124.7(5) . .
C30 C29 N5 116.0(4) . .
C31 C30 C29 121.3(5) . .
C31 C30 H30 119.3 . .
C29 C30 H30 119.3 . .
C30 C31 C26 118.8(5) . .
C30 C31 H31 120.6 . .
C26 C31 H31 120.6 . .
C33 C32 C37 120.4(4) . .
C33 C32 N6 115.2(5) . .
C37 C32 N6 124.4(5) . .
C32 C33 C34 120.5(5) . .
C32 C33 H33 119.8 . .
C34 C33 H33 119.8 . .
C33 C34 C35 119.8(5) . .
C33 C34 H34 120.1 . .
C35 C34 H34 120.1 . .
C36 C35 C34 118.5(4) . .
C36 C35 C38 120.0(5) . .
C34 C35 C38 121.5(5) . .
C35 C36 C37 123.0(5) . .
C35 C36 H36 118.5 . .
C37 C36 H36 118.5 . .
C36 C37 C32 117.8(5) . .
C36 C37 H37 121.1 . .
C32 C37 H37 121.1 . .
O6 C38 O5 121.7(5) . .
O6 C38 C35 118.5(5) . .
O5 C38 C35 119.8(6) . .
O6 C38 Cd1 58.3(3) . .
O5 C38 Cd1 63.3(3) . .
C35 C38 Cd1 176.3(4) . .
O8 C39 O7 122.2(4) . .
O8 C39 C40 120.2(5) . .
O7 C39 C40 117.5(5) . .
O8 C39 Cd2 66.2(3) . .
O7 C39 Cd2 56.1(2) . .
C40 C39 Cd2 173.0(4) . .
C45 C40 C41 119.0(4) . .
C45 C40 C39 120.3(5) . .
C41 C40 C39 120.6(4) . .
C42 C41 C40 121.4(4) . .
C42 C41 H41 119.3 . .
C40 C41 H41 119.3 . .
C41 C42 C43 118.7(5) . .
C41 C42 H42 120.6 . .
C43 C42 H42 120.6 . .
C44 C43 C42 120.5(4) . .
C44 C43 N7 115.3(4) . .
C42 C43 N7 124.2(4) . .
C43 C44 C45 119.5(4) . .
C43 C44 H44 120.2 . .
C45 C44 H44 120.2 . .
C40 C45 C44 120.9(5) . .
C40 C45 H45 119.6 . .
C44 C45 H45 119.6 . .
C47 C46 C51 119.9(4) . .
C47 C46 N8 116.5(4) . .
C51 C46 N8 123.6(5) . .
C46 C47 C48 121.3(5) . .
C46 C47 H47 119.3 . .
C48 C47 H47 119.3 . .
C49 C48 C47 118.3(5) . .
C49 C48 H48 120.9 . .
C47 C48 H48 120.9 . .
O9 C49 C50 114.7(4) . .
O9 C49 C48 124.6(4) . .
C50 C49 C48 120.7(4) . .
C49 C50 C51 120.7(5) . .
C49 C50 H50 119.6 . .
C51 C50 H50 119.6 . .
C50 C51 C46 119.1(5) . .
C50 C51 H51 120.4 . .
C46 C51 H51 120.4 . .
O9 C52 C53 107.9(4) . .
O9 C52 H52A 110.1 . .
C53 C52 H52A 110.1 . .
O9 C52 H52B 110.1 . .
C53 C52 H52B 110.1 . .
H52A C52 H52B 108.4 . .
C57 C53 C54 117.8(4) . .
C57 C53 C52 122.8(4) . .
C54 C53 C52 119.4(4) . .
C55 C54 C53 118.6(5) . .
C55 C54 H54 120.7 . .
C53 C54 H54 120.7 . .
C56 C55 C54 118.9(4) . .
C56 C55 H55 120.5 . .
C54 C55 H55 120.5 . .
N9 C56 C55 123.6(4) . .
N9 C56 H56 118.2 . .
C55 C56 H56 118.2 . .
N9 C57 C53 123.8(4) . .
N9 C57 H57 118.1 . .
C53 C57 H57 118.1 . .
N10 C58 C59 122.3(4) . .
N10 C58 H58 118.8 . .
C59 C58 H58 118.8 . .
C60 C59 C58 119.3(4) . .
C60 C59 H59 120.4 . .
C58 C59 H59 120.4 . .
C59 C60 C61 118.9(5) . .
C59 C60 H60 120.5 . .
C61 C60 H60 120.5 . .
C62 C61 C60 118.5(4) . .
C62 C61 C63 121.4(4) . .
C60 C61 C63 120.1(4) . .
N10 C62 C61 123.2(4) . .
N10 C62 H62 118.4 . .
C61 C62 H62 118.4 . .
O10 C63 C61 107.0(4) . .
O10 C63 H63A 110.3 . .
C61 C63 H63A 110.3 . .
O10 C63 H63B 110.3 . .
C61 C63 H63B 110.3 . .
H63A C63 H63B 108.6 . .
O10 C64 C65 123.9(5) . .
O10 C64 C69 115.0(4) . .
C65 C64 C69 121.1(4) . .
C64 C65 C66 118.0(5) . .
C64 C65 H65 121.0 . .
C66 C65 H65 121.0 . .
C67 C66 C65 121.5(5) . .
C67 C66 H66 119.3 . .
C65 C66 H66 119.3 . .
C66 C67 C68 119.7(4) . .
C66 C67 N11 116.3(4) . .
C68 C67 N11 124.0(5) . .
C69 C68 C67 119.1(5) . .
C69 C68 H68 120.5 . .
C67 C68 H68 120.5 . .
C68 C69 C64 120.6(4) . .
C68 C69 H69 119.7 . .
C64 C69 H69 119.7 . .
C75 C70 C71 120.0(4) . .
C75 C70 N12 115.8(4) . .
C71 C70 N12 124.1(4) . .
C72 C71 C70 119.9(5) . .
C72 C71 H71 120.0 . .
C70 C71 H71 120.0 . .
C71 C72 C73 119.8(4) . .
C71 C72 H72 120.1 . .
C73 C72 H72 120.1 . .
C74 C73 C72 120.0(4) . .
C74 C73 C76 120.4(4) . .
C72 C73 C76 119.5(4) . .
C73 C74 C75 120.1(5) . .
C73 C74 H74 120.0 . .
C75 C74 H74 120.0 . .
C70 C75 C74 120.2(5) . .
C70 C75 H75 119.9 . .
C74 C75 H75 119.9 . .
O11 C76 O12 122.3(4) . .
O11 C76 C73 121.2(5) . .
O12 C76 C73 116.5(4) . .
O11 C76 Cd3 67.0(2) . .
O12 C76 Cd3 55.3(2) . .
C73 C76 Cd3 170.6(4) . .
N2 N1 C5 114.3(4) . .
N1 N2 C8 114.8(4) . .
C18 N3 C19 117.4(4) . .
C18 N3 Cd1 125.4(3) . 1_545
C19 N3 Cd1 117.2(3) . 1_545
C20 N4 C24 118.2(5) . .
C20 N4 Cd2 118.7(3) . .
C24 N4 Cd2 123.1(3) . .
N6 N5 C29 113.3(4) . .
N5 N6 C32 113.9(4) . .
N8 N7 C43 114.8(4) . .
N7 N8 C46 114.6(4) . .
C56 N9 C57 117.2(4) . .
C56 N9 Cd3 121.7(3) . 1_565
C57 N9 Cd3 121.0(3) . 1_565
C58 N10 C62 117.7(4) . .
C58 N10 Cd2 122.3(3) . .
C62 N10 Cd2 119.7(3) . .
N12 N11 C67 114.4(4) . .
N11 N12 C70 114.6(4) . .
C1 O1 Cd2 84.9(3) . .
C1 O2 Cd2 97.7(3) . .
C11 O3 C14 120.0(4) . .
C26 O4 C25 119.1(4) . .
C38 O5 Cd1 88.9(3) . .
C38 O6 Cd1 94.4(4) . .
C39 O7 Cd2 96.8(3) . .
C39 O8 Cd2 86.6(3) . .
C49 O9 C52 119.1(4) . .
C64 O10 C63 120.2(4) . .
C76 O11 Cd3 85.9(3) . .
C76 O12 Cd3 97.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O6 2.330(4) .
Cd1 O6 2.330(4) 2
Cd1 N3 2.334(4) 2_565
Cd1 N3 2.334(4) 1_565
Cd1 O5 2.440(4) 2
Cd1 O5 2.440(4) .
Cd1 C38 2.729(5) .
Cd1 C38 2.729(5) 2
Cd2 O2 2.247(3) .
Cd2 O7 2.264(3) .
Cd2 N10 2.351(4) .
Cd2 N4 2.360(4) .
Cd2 O8 2.483(3) .
Cd2 O1 2.529(4) .
Cd2 C39 2.709(5) .
Cd2 C1 2.717(5) .
Cd3 O12 2.253(3) .
Cd3 O12 2.253(3) 5_757
Cd3 N9 2.357(4) 5_767
Cd3 N9 2.357(4) 1_545
Cd3 O11 2.509(3) .
Cd3 O11 2.509(3) 5_757
Cd3 C76 2.718(5) 5_757
Cd3 C76 2.718(5) .
C1 O1 1.241(6) .
C1 O2 1.257(6) .
C1 C2 1.508(6) .
C2 C7 1.382(7) .
C2 C3 1.385(7) .
C3 C4 1.381(6) .
C3 H3 0.9300 .
C4 C5 1.373(7) .
C4 H4 0.9300 .
C5 C6 1.404(7) .
C5 N1 1.422(5) .
C6 C7 1.378(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.372(7) .
C8 C13 1.380(7) .
C8 N2 1.416(6) .
C9 C10 1.364(6) .
C9 H9 0.9300 .
C10 C11 1.381(7) .
C10 H10 0.9300 .
C11 O3 1.366(5) .
C11 C12 1.385(7) .
C12 C13 1.370(6) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 O3 1.405(6) .
C14 C15 1.510(6) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C19 1.370(7) .
C15 C16 1.385(7) .
C16 C17 1.373(6) .
C16 H16 0.9300 .
C17 C18 1.379(7) .
C17 H17 0.9300 .
C18 N3 1.335(6) .
C18 H18 0.9300 .
C19 N3 1.340(5) .
C19 H19 0.9300 .
C20 N4 1.344(6) .
C20 C21 1.360(7) .
C20 H20 0.9300 .
C21 C22 1.389(6) .
C21 H21 0.9300 .
C22 C23 1.402(6) .
C22 H22 0.9300 .
C23 C24 1.376(7) .
C23 C25 1.508(6) .
C24 N4 1.350(6) .
C24 H24 0.9300 .
C25 O4 1.416(6) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 O4 1.377(5) .
C26 C27 1.378(7) .
C26 C31 1.398(7) .
C27 C28 1.383(6) .
C27 H27 0.9300 .
C28 C29 1.388(7) .
C28 H28 0.9300 .
C29 C30 1.393(7) .
C29 N5 1.423(6) .
C30 C31 1.375(6) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 C33 1.378(7) .
C32 C37 1.399(7) .
C32 N6 1.439(6) .
C33 C34 1.389(6) .
C33 H33 0.9300 .
C34 C35 1.393(7) .
C34 H34 0.9300 .
C35 C36 1.375(7) .
C35 C38 1.499(7) .
C36 C37 1.377(6) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 O6 1.254(7) .
C38 O5 1.272(7) .
C39 O8 1.243(6) .
C39 O7 1.245(6) .
C39 C40 1.508(6) .
C40 C45 1.368(7) .
C40 C41 1.387(6) .
C41 C42 1.383(6) .
C41 H41 0.9300 .
C42 C43 1.396(7) .
C42 H42 0.9300 .
C43 C44 1.372(7) .
C43 N7 1.430(5) .
C44 C45 1.397(6) .
C44 H44 0.9300 .
C45 H45 0.9300 .
C46 C47 1.376(7) .
C46 C51 1.388(7) .
C46 N8 1.424(5) .
C47 C48 1.387(6) .
C47 H47 0.9300 .
C48 C49 1.384(6) .
C48 H48 0.9300 .
C49 O9 1.376(5) .
C49 C50 1.376(7) .
C50 C51 1.379(6) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C52 O9 1.413(6) .
C52 C53 1.500(6) .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C53 C57 1.377(7) .
C53 C54 1.399(6) .
C54 C55 1.382(6) .
C54 H54 0.9300 .
C55 C56 1.377(7) .
C55 H55 0.9300 .
C56 N9 1.326(6) .
C56 H56 0.9300 .
C57 N9 1.346(5) .
C57 H57 0.9300 .
C58 N10 1.342(5) .
C58 C59 1.384(6) .
C58 H58 0.9300 .
C59 C60 1.372(6) .
C59 H59 0.9300 .
C60 C61 1.387(6) .
C60 H60 0.9300 .
C61 C62 1.376(6) .
C61 C63 1.515(6) .
C62 N10 1.342(5) .
C62 H62 0.9300 .
C63 O10 1.408(6) .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 O10 1.374(5) .
C64 C65 1.381(6) .
C64 C69 1.381(7) .
C65 C66 1.388(6) .
C65 H65 0.9300 .
C66 C67 1.378(7) .
C66 H66 0.9300 .
C67 C68 1.395(7) .
C67 N11 1.414(5) .
C68 C69 1.375(6) .
C68 H68 0.9300 .
C69 H69 0.9300 .
C70 C75 1.375(7) .
C70 C71 1.386(6) .
C70 N12 1.437(5) .
C71 C72 1.382(6) .
C71 H71 0.9300 .
C72 C73 1.387(7) .
C72 H72 0.9300 .
C73 C74 1.376(6) .
C73 C76 1.503(6) .
C74 C75 1.382(6) .
C74 H74 0.9300 .
C75 H75 0.9300 .
C76 O11 1.240(6) .
C76 O12 1.265(6) .
N1 N2 1.245(6) .
N3 Cd1 2.334(4) 1_545
N5 N6 1.261(6) .
N7 N8 1.243(5) .
N9 Cd3 2.357(4) 1_565
N11 N12 1.238(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H19 O3 0.93 2.23 2.619(5) 104.6 .
C20 H20 O7 0.93 2.53 3.196(6) 128.9 .
C24 H24 O4 0.93 2.37 2.730(5) 102.6 .
C57 H57 O9 0.93 2.32 2.688(5) 103.2 .
C58 H58 O2 0.93 2.56 3.194(6) 125.3 .
C62 H62 O10 0.93 2.27 2.650(5) 103.8 .
C18 H18 O6 0.93 2.37 2.988(6) 123.9 2_545
C56 H56 O12 0.93 2.56 3.208(6) 127.1 5_767
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_4
O1 C1 C2 C7 -168.6(5) .
O2 C1 C2 C7 13.1(7) .
Cd2 C1 C2 C7 41(2) .
O1 C1 C2 C3 15.3(8) .
O2 C1 C2 C3 -162.9(5) .
Cd2 C1 C2 C3 -135.4(17) .
C7 C2 C3 C4 -1.4(8) .
C1 C2 C3 C4 174.8(5) .
C2 C3 C4 C5 2.3(9) .
C3 C4 C5 C6 -1.8(9) .
C3 C4 C5 N1 -179.9(5) .
C4 C5 C6 C7 0.4(8) .
N1 C5 C6 C7 178.3(5) .
C5 C6 C7 C2 0.5(8) .
C3 C2 C7 C6 0.0(8) .
C1 C2 C7 C6 -176.2(5) .
C13 C8 C9 C10 0.1(9) .
N2 C8 C9 C10 -177.6(5) .
C8 C9 C10 C11 -0.1(9) .
C9 C10 C11 O3 178.9(6) .
C9 C10 C11 C12 0.0(9) .
O3 C11 C12 C13 -178.9(6) .
C10 C11 C12 C13 0.1(10) .
C11 C12 C13 C8 -0.1(10) .
C9 C8 C13 C12 0.0(9) .
N2 C8 C13 C12 177.5(6) .
O3 C14 C15 C19 4.8(7) .
O3 C14 C15 C16 -174.9(5) .
C19 C15 C16 C17 -3.8(8) .
C14 C15 C16 C17 175.9(5) .
C15 C16 C17 C18 1.6(8) .
C16 C17 C18 N3 0.7(8) .
C16 C15 C19 N3 3.8(8) .
C14 C15 C19 N3 -175.9(5) .
N4 C20 C21 C22 0.2(8) .
C20 C21 C22 C23 0.8(8) .
C21 C22 C23 C24 -1.5(8) .
C21 C22 C23 C25 178.8(5) .
C22 C23 C24 N4 1.3(8) .
C25 C23 C24 N4 -179.0(5) .
C24 C23 C25 O4 5.0(7) .
C22 C23 C25 O4 -175.4(5) .
O4 C26 C27 C28 -177.5(5) .
C31 C26 C27 C28 2.7(8) .
C26 C27 C28 C29 -2.4(8) .
C27 C28 C29 C30 0.4(8) .
C27 C28 C29 N5 178.6(5) .
C28 C29 C30 C31 1.2(8) .
N5 C29 C30 C31 -177.2(5) .
C29 C30 C31 C26 -0.9(8) .
O4 C26 C31 C30 179.1(5) .
C27 C26 C31 C30 -1.1(8) .
C37 C32 C33 C34 1.5(9) .
N6 C32 C33 C34 179.8(5) .
C32 C33 C34 C35 1.1(9) .
C33 C34 C35 C36 -2.7(8) .
C33 C34 C35 C38 175.4(5) .
C34 C35 C36 C37 1.7(9) .
C38 C35 C36 C37 -176.4(5) .
C35 C36 C37 C32 0.9(9) .
C33 C32 C37 C36 -2.4(8) .
N6 C32 C37 C36 179.4(5) .
C36 C35 C38 O6 14.4(8) .
C34 C35 C38 O6 -163.7(5) .
C36 C35 C38 O5 -164.0(5) .
C34 C35 C38 O5 18.0(8) .
O8 C39 C40 C45 -14.6(7) .
O7 C39 C40 C45 164.1(5) .
O8 C39 C40 C41 166.6(5) .
O7 C39 C40 C41 -14.7(7) .
C45 C40 C41 C42 -0.9(8) .
C39 C40 C41 C42 177.8(4) .
C40 C41 C42 C43 -0.4(8) .
C41 C42 C43 C44 0.9(8) .
C41 C42 C43 N7 179.8(5) .
C42 C43 C44 C45 -0.2(8) .
N7 C43 C44 C45 -179.1(5) .
C41 C40 C45 C44 1.7(8) .
C39 C40 C45 C44 -177.1(5) .
C43 C44 C45 C40 -1.2(8) .
C51 C46 C47 C48 0.1(8) .
N8 C46 C47 C48 178.8(5) .
C46 C47 C48 C49 -0.7(8) .
C47 C48 C49 O9 -179.1(5) .
C47 C48 C49 C50 1.7(8) .
O9 C49 C50 C51 178.8(5) .
C48 C49 C50 C51 -1.9(8) .
C49 C50 C51 C46 1.2(8) .
C47 C46 C51 C50 -0.3(8) .
N8 C46 C51 C50 -178.9(5) .
O9 C52 C53 C57 -3.7(7) .
O9 C52 C53 C54 175.4(4) .
C57 C53 C54 C55 1.1(7) .
C52 C53 C54 C55 -178.0(5) .
C53 C54 C55 C56 -0.2(7) .
C54 C55 C56 N9 -0.3(8) .
C54 C53 C57 N9 -1.7(8) .
C52 C53 C57 N9 177.4(5) .
N10 C58 C59 C60 -1.6(8) .
C58 C59 C60 C61 0.2(7) .
C59 C60 C61 C62 0.7(7) .
C59 C60 C61 C63 -177.2(5) .
C60 C61 C62 N10 -0.3(8) .
C63 C61 C62 N10 177.6(5) .
C62 C61 C63 O10 -4.0(7) .
C60 C61 C63 O10 173.8(5) .
O10 C64 C65 C66 -178.9(5) .
C69 C64 C65 C66 0.9(8) .
C64 C65 C66 C67 -0.1(8) .
C65 C66 C67 C68 -0.6(9) .
C65 C66 C67 N11 179.2(5) .
C66 C67 C68 C69 0.4(8) .
N11 C67 C68 C69 -179.4(5) .
C67 C68 C69 C64 0.4(9) .
O10 C64 C69 C68 178.7(5) .
C65 C64 C69 C68 -1.2(9) .
C75 C70 C71 C72 2.1(8) .
N12 C70 C71 C72 -179.5(5) .
C70 C71 C72 C73 -1.7(8) .
C71 C72 C73 C74 -0.2(8) .
C71 C72 C73 C76 177.8(5) .
C72 C73 C74 C75 1.7(8) .
C76 C73 C74 C75 -176.3(5) .
C71 C70 C75 C74 -0.6(8) .
N12 C70 C75 C74 -179.1(5) .
C73 C74 C75 C70 -1.3(8) .
C74 C73 C76 O11 -14.2(8) .
C72 C73 C76 O11 167.8(5) .
C74 C73 C76 O12 163.4(5) .
C72 C73 C76 O12 -14.6(7) .
C4 C5 N1 N2 -175.7(5) .
C6 C5 N1 N2 6.3(8) .
C5 N1 N2 C8 178.3(5) .
C9 C8 N2 N1 179.7(5) .
C13 C8 N2 N1 2.2(9) .
C17 C18 N3 C19 -0.9(8) .
C17 C18 N3 Cd1 -177.0(4) 1_545
C15 C19 N3 C18 -1.5(8) .
C15 C19 N3 Cd1 175.0(4) 1_545
C21 C20 N4 C24 -0.4(8) .
C21 C20 N4 Cd2 -179.7(4) .
C23 C24 N4 C20 -0.4(8) .
C23 C24 N4 Cd2 178.9(4) .
C28 C29 N5 N6 1.8(7) .
C30 C29 N5 N6 -180.0(5) .
C29 N5 N6 C32 179.7(4) .
C33 C32 N6 N5 176.4(5) .
C37 C32 N6 N5 -5.3(8) .
C44 C43 N7 N8 175.7(5) .
C42 C43 N7 N8 -3.2(7) .
C43 N7 N8 C46 -178.7(4) .
C47 C46 N8 N7 -179.8(5) .
C51 C46 N8 N7 -1.1(7) .
C55 C56 N9 C57 -0.2(7) .
C55 C56 N9 Cd3 176.7(4) 1_565
C53 C57 N9 C56 1.2(7) .
C53 C57 N9 Cd3 -175.7(4) 1_565
C59 C58 N10 C62 1.9(7) .
C59 C58 N10 Cd2 176.3(4) .
C61 C62 N10 C58 -1.0(8) .
C61 C62 N10 Cd2 -175.5(4) .
C66 C67 N11 N12 179.8(5) .
C68 C67 N11 N12 -0.3(8) .
C67 N11 N12 C70 -178.8(4) .
C75 C70 N12 N11 176.5(5) .
C71 C70 N12 N11 -2.0(7) .
O2 C1 O1 Cd2 4.0(5) .
C2 C1 O1 Cd2 -174.1(5) .
O1 C1 O2 Cd2 -4.5(6) .
C2 C1 O2 Cd2 173.7(4) .
C10 C11 O3 C14 5.2(9) .
C12 C11 O3 C14 -175.9(5) .
C15 C14 O3 C11 165.1(5) .
C27 C26 O4 C25 -174.9(5) .
C31 C26 O4 C25 4.8(8) .
C23 C25 O4 C26 170.9(4) .
O6 C38 O5 Cd1 -0.5(6) .
C35 C38 O5 Cd1 177.8(4) .
O5 C38 O6 Cd1 0.5(6) .
C35 C38 O6 Cd1 -177.8(4) .
O8 C39 O7 Cd2 1.8(5) .
C40 C39 O7 Cd2 -176.8(4) .
O7 C39 O8 Cd2 -1.7(5) .
C40 C39 O8 Cd2 176.9(4) .
C50 C49 O9 C52 179.0(5) .
C48 C49 O9 C52 -0.2(8) .
C53 C52 O9 C49 -172.8(4) .
C65 C64 O10 C63 -2.0(8) .
C69 C64 O10 C63 178.2(5) .
C61 C63 O10 C64 -170.6(4) .
O12 C76 O11 Cd3 -2.5(5) .
C73 C76 O11 Cd3 174.9(4) .
O11 C76 O12 Cd3 2.8(5) .
C73 C76 O12 Cd3 -174.7(4) .
