#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:08:36 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180413 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/82/7208212.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_7208212
loop_
_publ_author_name
'Sie, Ming-Jhe'
'Chang, Yin-Jui'
'Cheng, Po-Wen'
'Kuo, Po-Ting'
'Yeh, Chun-Wei'
'Cheng, Chi-Feng'
'Chen, Jhy-Der'
'Wang, Ju-Chun'
_publ_section_title
;
 Interpenetrated and polycatenated nets of Cd(ii) coordination networks
 from mixed N,N′-dipyridyladipoamide and dicarboxylate ligands
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5505
_journal_paper_doi               10.1039/c2ce25202c
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C62 H66 Cd2 N10 O16'
_chemical_formula_weight         1432.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.9960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7477(2)
_cell_length_b                   36.4644(7)
_cell_length_c                   15.9903(3)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.266
_cell_measurement_theta_min      2.203
_cell_volume                     6251.5(2)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2010)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2010)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker AXS APEX2'
_diffrn_measurement_method       'ω and φ 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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.0745
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            55694
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.830
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         13645
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0593P)²+23.0795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1542
_reflns_number_gt                9675
_reflns_number_total             13645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce25202c.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7208212
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.32105(4) 0.711883(11) 0.91714(2) 0.02388(12) Uani 1 1 d . . .
Cd2 Cd 0.38819(3) 1.023235(11) 0.92192(2) 0.02181(11) Uani 1 1 d . . .
N1 N 0.4453(4) 0.69705(13) 0.8086(3) 0.0295(11) Uani 1 1 d . . .
N2 N 0.6761(4) 0.67375(15) 0.6150(3) 0.0315(12) Uani 1 1 d . . .
H2A H 0.6825 0.6510 0.6020 0.038 Uiso 1 1 calc R . .
N3 N 0.9964(4) 0.74872(14) 0.2340(3) 0.0298(11) Uani 1 1 d . . .
H3A H 1.0289 0.7663 0.2641 0.036 Uiso 1 1 calc R . .
N4 N 1.2034(4) 0.71996(13) 0.0309(3) 0.0266(10) Uani 1 1 d . . .
N5 N 0.5120(4) 1.03561(13) 0.8145(3) 0.0262(10) Uani 1 1 d . . .
N6 N 0.6913(5) 1.07084(14) 0.6043(3) 0.0317(12) Uani 1 1 d . . .
H6A H 0.7372 1.0899 0.6139 0.038 Uiso 1 1 calc R . .
N7 N 1.0186(5) 0.99856(15) 0.2219(3) 0.0342(12) Uani 1 1 d . . .
H7A H 0.9560 0.9848 0.2070 0.041 Uiso 1 1 calc R . .
N8 N 1.2631(4) 1.01566(13) 0.0322(3) 0.0276(11) Uani 1 1 d . . .
O1 O 0.7485(4) 0.73026(14) 0.5876(3) 0.0472(12) Uani 1 1 d . . .
O2 O 0.8340(4) 0.70866(14) 0.2255(3) 0.0424(11) Uani 1 1 d . . .
O3 O 0.6245(4) 1.03142(14) 0.5008(3) 0.0480(12) Uani 1 1 d . . .
O4 O 1.1020(5) 1.03294(16) 0.3297(3) 0.0539(14) Uani 1 1 d . . .
O5 O 0.1396(4) 0.69643(11) 0.8332(2) 0.0302(9) Uani 1 1 d . . .
O6 O 0.2284(3) 0.64647(11) 0.8879(2) 0.0290(9) Uani 1 1 d . . .
O7 O -0.3043(4) 0.58779(11) 0.6041(2) 0.0296(9) Uani 1 1 d . . .
O8 O -0.2086(4) 0.53902(11) 0.6618(3) 0.0338(10) Uani 1 1 d . . .
O9 O 0.2764(4) 0.76874(11) 0.8529(3) 0.0372(10) Uani 1 1 d . . .
O10 O 0.4232(4) 0.76949(11) 0.9550(3) 0.0354(10) Uani 1 1 d . . .
O11 O 0.3578(4) 0.96645(12) 0.8655(3) 0.0416(11) Uani 1 1 d . . .
O12 O 0.4580(4) 0.95575(11) 0.9869(3) 0.0366(10) Uani 1 1 d . . .
O13 O 0.4639(5) 0.68253(16) 1.0066(3) 0.0625(15) Uani 1 1 d . . .
H13A H 0.5447 0.6878 1.0108 0.075 Uiso 1 1 d R . .
H13C H 0.4590 0.6581 1.0140 0.075 Uiso 1 1 d R . .
C1 C 0.4857(6) 0.66324(17) 0.7945(4) 0.0338(14) Uani 1 1 d . . .
H1A H 0.4618 0.6444 0.8291 0.041 Uiso 1 1 calc R . .
C2 C 0.5610(6) 0.65481(16) 0.7314(4) 0.0339(14) Uani 1 1 d . . .
H2B H 0.5868 0.6308 0.7238 0.041 Uiso 1 1 calc R . .
C3 C 0.5986(5) 0.68239(17) 0.6789(3) 0.0276(13) Uani 1 1 d . . .
C4 C 0.5561(6) 0.71733(19) 0.6931(4) 0.0457(18) Uani 1 1 d . . .
H4B H 0.5786 0.7367 0.6595 0.055 Uiso 1 1 calc R . .
C5 C 0.4800(6) 0.72323(19) 0.7573(5) 0.0463(18) Uani 1 1 d . . .
H5A H 0.4511 0.7469 0.7654 0.056 Uiso 1 1 calc R . .
C6 C 0.7428(6) 0.6983(2) 0.5713(4) 0.0390(16) Uani 1 1 d . . .
C7 C 0.8089(8) 0.6805(2) 0.5007(5) 0.058(2) Uani 1 1 d . . .
H7B H 0.7496 0.6657 0.4671 0.069 Uiso 1 1 calc R . .
H7C H 0.8736 0.6643 0.5247 0.069 Uiso 1 1 calc R . .
C8 C 0.8675(6) 0.7085(2) 0.4441(4) 0.0473(18) Uani 1 1 d . . .
H8B H 0.9179 0.7255 0.4788 0.057 Uiso 1 1 calc R . .
H8C H 0.9223 0.6958 0.4081 0.057 Uiso 1 1 calc R . .
C9 C 0.7723(6) 0.7299(2) 0.3904(4) 0.0467(18) Uani 1 1 d . . .
H9A H 0.7211 0.7441 0.4262 0.056 Uiso 1 1 calc R . .
H9B H 0.7182 0.7130 0.3582 0.056 Uiso 1 1 calc R . .
C10 C 0.8346(7) 0.7559(2) 0.3301(4) 0.0472(18) Uani 1 1 d . . .
H10A H 0.7742 0.7738 0.3081 0.057 Uiso 1 1 calc R . .
H10B H 0.9021 0.7690 0.3605 0.057 Uiso 1 1 calc R . .
C11 C 0.8858(6) 0.73488(19) 0.2577(4) 0.0345(14) Uani 1 1 d . . .
C12 C 1.0624(5) 0.73740(16) 0.1660(3) 0.0253(12) Uani 1 1 d . . .
C13 C 1.0188(6) 0.7131(2) 0.1044(4) 0.0468(19) Uani 1 1 d . . .
H13B H 0.9409 0.7022 0.1067 0.056 Uiso 1 1 calc R . .
C14 C 1.0920(6) 0.7053(2) 0.0396(4) 0.0442(18) Uani 1 1 d . . .
H14A H 1.0614 0.6887 -0.0009 0.053 Uiso 1 1 calc R . .
C15 C 1.2469(6) 0.74241(18) 0.0918(4) 0.0368(15) Uani 1 1 d . . .
H15A H 1.3260 0.7524 0.0886 0.044 Uiso 1 1 calc R . .
C16 C 1.1809(6) 0.75149(18) 0.1590(4) 0.0385(15) Uani 1 1 d . . .
H16A H 1.2157 0.7672 0.2001 0.046 Uiso 1 1 calc R . .
C17 C 0.4907(5) 1.01898(16) 0.7402(4) 0.0320(14) Uani 1 1 d . . .
H17A H 0.4349 0.9995 0.7374 0.038 Uiso 1 1 calc R . .
C18 C 0.5449(6) 1.02848(16) 0.6674(4) 0.0317(14) Uani 1 1 d . . .
H18A H 0.5254 1.0160 0.6174 0.038 Uiso 1 1 calc R . .
C19 C 0.6306(5) 1.05767(16) 0.6718(4) 0.0294(13) Uani 1 1 d . . .
C20 C 0.6557(5) 1.07436(17) 0.7494(4) 0.0326(14) Uani 1 1 d . . .
H20A H 0.7131 1.0934 0.7551 0.039 Uiso 1 1 calc R . .
C21 C 0.5956(5) 1.06273(16) 0.8175(4) 0.0300(13) Uani 1 1 d . . .
H21A H 0.6142 1.0744 0.8686 0.036 Uiso 1 1 calc R . .
C22 C 0.6874(6) 1.05719(19) 0.5236(4) 0.0364(15) Uani 1 1 d . . .
C23 C 0.7715(7) 1.0778(2) 0.4666(4) 0.0450(17) Uani 1 1 d . . .
H23A H 0.7277 1.0992 0.4436 0.054 Uiso 1 1 calc R . .
H23B H 0.8455 1.0862 0.4993 0.054 Uiso 1 1 calc R . .
C24 C 0.8093(6) 1.0537(2) 0.3960(4) 0.0413(16) Uani 1 1 d . . .
H24A H 0.8537 1.0685 0.3574 0.050 Uiso 1 1 calc R . .
H24B H 0.7348 1.0443 0.3657 0.050 Uiso 1 1 calc R . .
C25 C 0.8910(6) 1.0218(2) 0.4250(4) 0.0427(17) Uani 1 1 d . . .
H25A H 0.8487 1.0079 0.4663 0.051 Uiso 1 1 calc R . .
H25B H 0.9678 1.0313 0.4523 0.051 Uiso 1 1 calc R . .
C26 C 0.9229(6) 0.9962(2) 0.3545(4) 0.0460(18) Uani 1 1 d . . .
H26A H 0.9512 0.9730 0.3783 0.055 Uiso 1 1 calc R . .
H26B H 0.8482 0.9916 0.3184 0.055 Uiso 1 1 calc R . .
C27 C 1.0233(6) 1.0118(2) 0.3023(4) 0.0393(16) Uani 1 1 d . . .
C28 C 1.1043(5) 1.00494(17) 0.1613(4) 0.0306(14) Uani 1 1 d . . .
C29 C 1.0927(6) 0.98499(19) 0.0889(4) 0.0423(17) Uani 1 1 d . . .
H29A H 1.0303 0.9674 0.0814 0.051 Uiso 1 1 calc R . .
C30 C 1.1732(6) 0.99094(19) 0.0272(4) 0.0415(16) Uani 1 1 d . . .
H30A H 1.1638 0.9766 -0.0210 0.050 Uiso 1 1 calc R . .
C31 C 1.2754(6) 1.0345(2) 0.1036(4) 0.0449(17) Uani 1 1 d . . .
H31A H 1.3394 1.0517 0.1097 0.054 Uiso 1 1 calc R . .
C32 C 1.1995(6) 1.0303(2) 0.1691(4) 0.0461(18) Uani 1 1 d . . .
H32A H 1.2124 1.0442 0.2176 0.055 Uiso 1 1 calc R . .
C33 C 0.1465(5) 0.66183(16) 0.8409(3) 0.0232(12) Uani 1 1 d . . .
C34 C 0.0533(5) 0.63904(15) 0.7914(3) 0.0236(12) Uani 1 1 d . . .
C35 C -0.0418(6) 0.62269(17) 0.8299(4) 0.0345(15) Uani 1 1 d . . .
H35A H -0.0476 0.6256 0.8873 0.041 Uiso 1 1 calc R . .
C36 C -0.1306(6) 0.60158(18) 0.7833(4) 0.0364(15) Uani 1 1 d . . .
H36A H -0.1944 0.5905 0.8105 0.044 Uiso 1 1 calc R . .
C37 C -0.1258(5) 0.59686(16) 0.6995(4) 0.0273(13) Uani 1 1 d . . .
C38 C -0.2203(5) 0.57317(17) 0.6514(3) 0.0266(13) Uani 1 1 d . . .
C39 C -0.0263(5) 0.61276(16) 0.6575(3) 0.0249(12) Uani 1 1 d . . .
C40 C -0.0129(5) 0.60726(17) 0.5706(4) 0.0295(13) Uani 1 1 d . . .
H40A H -0.0718 0.5933 0.5395 0.035 Uiso 1 1 calc R . .
C41 C 0.0844(5) 0.62201(19) 0.5317(4) 0.0355(15) Uani 1 1 d . . .
H41A H 0.0926 0.6177 0.4751 0.043 Uiso 1 1 calc R . .
C42 C 0.1718(6) 0.64366(19) 0.5780(4) 0.0378(15) Uani 1 1 d . . .
H42A H 0.2375 0.6540 0.5513 0.045 Uiso 1 1 calc R . .
C43 C 0.1625(5) 0.64988(17) 0.6617(4) 0.0302(13) Uani 1 1 d . . .
H43A H 0.2218 0.6643 0.6913 0.036 Uiso 1 1 calc R . .
C44 C 0.0630(5) 0.63451(15) 0.7036(3) 0.0232(12) Uani 1 1 d . . .
C45 C 0.3509(5) 0.78635(15) 0.9026(3) 0.0228(12) Uani 1 1 d . . .
C46 C 0.3539(5) 0.82715(15) 0.9015(3) 0.0221(11) Uani 1 1 d . . .
C47 C 0.4540(5) 0.84349(15) 0.9454(3) 0.0259(12) Uani 1 1 d . . .
H47A H 0.5151 0.8287 0.9720 0.031 Uiso 1 1 calc R . .
C48 C 0.4663(5) 0.88148(16) 0.9510(4) 0.0269(12) Uani 1 1 d . . .
H48A H 0.5348 0.8916 0.9814 0.032 Uiso 1 1 calc R . .
C49 C 0.3781(5) 0.90415(15) 0.9118(3) 0.0229(12) Uani 1 1 d . . .
C50 C 0.4002(5) 0.94513(15) 0.9231(4) 0.0276(13) Uani 1 1 d . . .
C51 C 0.2719(5) 0.88912(15) 0.8656(3) 0.0216(11) Uani 1 1 d . . .
C52 C 0.1744(5) 0.91111(17) 0.8285(4) 0.0315(14) Uani 1 1 d . . .
H52A H 0.1816 0.9365 0.8308 0.038 Uiso 1 1 calc R . .
C53 C 0.0696(6) 0.89561(19) 0.7892(4) 0.0358(15) Uani 1 1 d . . .
H53A H 0.0066 0.9106 0.7653 0.043 Uiso 1 1 calc R . .
C54 C 0.0570(6) 0.85766(19) 0.7848(4) 0.0372(15) Uani 1 1 d . . .
H54A H -0.0146 0.8474 0.7583 0.045 Uiso 1 1 calc R . .
C55 C 0.1486(5) 0.83543(18) 0.8189(4) 0.0332(14) Uani 1 1 d . . .
H55A H 0.1393 0.8101 0.8145 0.040 Uiso 1 1 calc R . .
C56 C 0.2590(5) 0.85016(15) 0.8614(3) 0.0223(11) Uani 1 1 d . . .
N9 N 0.7196(8) 0.5885(3) 0.0062(6) 0.084(2) Uani 1 1 d . . .
O14 O 0.8563(9) 0.6345(3) 0.0378(6) 0.132(3) Uani 1 1 d . . .
C57 C 0.8179(12) 0.6042(3) 0.0492(8) 0.111(5) Uani 1 1 d . . .
H57A H 0.8595 0.5903 0.0912 0.134 Uiso 1 1 calc R . .
C58 C 0.6360(10) 0.6095(3) -0.0525(7) 0.099(4) Uani 1 1 d . . .
C59 C 0.6869(12) 0.5514(4) 0.0173(8) 0.113(4) Uani 1 1 d . . .
N10 N 0.5828(9) 0.6215(3) 0.2211(5) 0.223(7) Uiso 1 1 d D A .
C60 C 0.6987(9) 0.6258(3) 0.2732(7) 0.117(4) Uiso 1 1 d D . .
C61 C 0.5451(13) 0.5840(3) 0.2010(10) 0.190(8) Uiso 1 1 d D . .
C62 C 0.5122(11) 0.6513(3) 0.1922(7) 0.371(19) Uiso 1 1 d D . .
O15 O 0.5463(16) 0.6822(3) 0.2105(11) 0.171(9) Uiso 0.50 1 d PD A 1
O15' O 0.4162(13) 0.6466(6) 0.1490(10) 0.262(15) Uiso 0.50 1 d PD A 2
O16 O 0.7054(9) 0.6979(3) 0.0197(8) 0.190(5) Uani 1 1 d . . .
H16B H 0.7403 0.7126 0.0553 0.285 Uiso 1 1 d R . .
H16C H 0.7368 0.6766 0.0268 0.285 Uiso 1 1 d R . .
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
O13 Cd1 N4 87.00(18) . 1_456
O13 Cd1 N1 87.86(19) . .
N4 Cd1 N1 173.39(17) 1_456 .
O13 Cd1 O9 142.52(18) . .
N4 Cd1 O9 97.21(16) 1_456 .
N1 Cd1 O9 89.40(16) . .
O13 Cd1 O5 137.40(18) . .
N4 Cd1 O5 90.12(15) 1_456 .
N1 Cd1 O5 90.84(15) . .
O9 Cd1 O5 79.99(14) . .
O13 Cd1 O10 88.68(18) . .
N4 Cd1 O10 87.50(15) 1_456 .
N1 Cd1 O10 96.55(16) . .
O9 Cd1 O10 54.55(14) . .
O5 Cd1 O10 133.67(14) . .
O13 Cd1 O6 85.17(17) . .
N4 Cd1 O6 91.97(14) 1_456 .
N1 Cd1 O6 83.44(14) . .
O9 Cd1 O6 131.57(14) . .
O5 Cd1 O6 52.43(13) . .
O10 Cd1 O6 173.85(14) . .
O13 Cd1 C45 115.97(19) . .
N4 Cd1 C45 90.81(15) 1_456 .
N1 Cd1 C45 95.19(16) . .
O9 Cd1 C45 27.32(15) . .
O5 Cd1 C45 106.56(15) . .
O10 Cd1 C45 27.35(15) . .
O6 Cd1 C45 158.80(15) . .
O12 Cd2 O11 130.03(16) 3_677 .
O12 Cd2 N5 88.88(16) 3_677 .
O11 Cd2 N5 87.53(16) . .
O12 Cd2 N8 89.23(16) 3_677 1_456
O11 Cd2 N8 96.81(16) . 1_456
N5 Cd2 N8 175.50(17) . 1_456
O12 Cd2 O8 145.24(15) 3_677 2_556
O11 Cd2 O8 84.68(16) . 2_556
N5 Cd2 O8 91.24(15) . 2_556
N8 Cd2 O8 88.00(15) 1_456 2_556
O12 Cd2 O7 91.54(14) 3_677 2_556
O11 Cd2 O7 137.59(16) . 2_556
N5 Cd2 O7 85.00(14) . 2_556
N8 Cd2 O7 90.97(14) 1_456 2_556
O8 Cd2 O7 53.90(14) 2_556 2_556
C5 N1 C1 116.8(5) . .
C5 N1 Cd1 119.6(4) . .
C1 N1 Cd1 123.6(4) . .
C6 N2 C3 125.9(6) . .
C6 N2 H2A 117.1 . .
C3 N2 H2A 117.1 . .
C11 N3 C12 127.1(5) . .
C11 N3 H3A 116.5 . .
C12 N3 H3A 116.5 . .
C14 N4 C15 116.3(5) . .
C14 N4 Cd1 125.5(4) . 1_654
C15 N4 Cd1 118.1(4) . 1_654
C21 N5 C17 116.2(5) . .
C21 N5 Cd2 122.9(4) . .
C17 N5 Cd2 120.2(4) . .
C22 N6 C19 128.1(5) . .
C22 N6 H6A 115.9 . .
C19 N6 H6A 115.9 . .
C27 N7 C28 127.3(6) . .
C27 N7 H7A 116.3 . .
C28 N7 H7A 116.3 . .
C30 N8 C31 115.7(5) . .
C30 N8 Cd2 120.0(4) . 1_654
C31 N8 Cd2 124.4(4) . 1_654
C33 O5 Cd1 98.2(3) . .
C33 O6 Cd1 86.7(3) . .
C38 O7 Cd2 86.4(3) . 2_546
C38 O8 Cd2 95.6(4) . 2_546
C45 O9 Cd1 94.1(3) . .
C45 O10 Cd1 90.5(3) . .
C50 O11 Cd2 103.7(4) . .
C50 O12 Cd2 162.5(4) . 3_677
Cd1 O13 H13A 123.8 . .
Cd1 O13 H13C 120.1 . .
H13A O13 H13C 105.6 . .
N1 C1 C2 123.3(6) . .
N1 C1 H1A 118.4 . .
C2 C1 H1A 118.4 . .
C1 C2 C3 119.6(6) . .
C1 C2 H2B 120.2 . .
C3 C2 H2B 120.2 . .
C4 C3 C2 117.2(5) . .
C4 C3 N2 123.3(6) . .
C2 C3 N2 119.4(5) . .
C5 C4 C3 119.3(6) . .
C5 C4 H4B 120.4 . .
C3 C4 H4B 120.4 . .
N1 C5 C4 123.8(6) . .
N1 C5 H5A 118.1 . .
C4 C5 H5A 118.1 . .
O1 C6 N2 123.2(6) . .
O1 C6 C7 123.9(6) . .
N2 C6 C7 112.9(6) . .
C6 C7 C8 112.8(6) . .
C6 C7 H7B 109.0 . .
C8 C7 H7B 109.0 . .
C6 C7 H7C 109.0 . .
C8 C7 H7C 109.0 . .
H7B C7 H7C 107.8 . .
C9 C8 C7 113.1(6) . .
C9 C8 H8B 109.0 . .
C7 C8 H8B 109.0 . .
C9 C8 H8C 109.0 . .
C7 C8 H8C 109.0 . .
H8B C8 H8C 107.8 . .
C8 C9 C10 111.6(6) . .
C8 C9 H9A 109.3 . .
C10 C9 H9A 109.3 . .
C8 C9 H9B 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 108.0 . .
C11 C10 C9 111.2(6) . .
C11 C10 H10A 109.4 . .
C9 C10 H10A 109.4 . .
C11 C10 H10B 109.4 . .
C9 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
O2 C11 N3 123.9(6) . .
O2 C11 C10 123.0(6) . .
N3 C11 C10 113.0(6) . .
C13 C12 C16 116.6(5) . .
C13 C12 N3 125.2(5) . .
C16 C12 N3 118.1(5) . .
C14 C13 C12 119.1(6) . .
C14 C13 H13B 120.5 . .
C12 C13 H13B 120.5 . .
N4 C14 C13 124.4(6) . .
N4 C14 H14A 117.8 . .
C13 C14 H14A 117.8 . .
N4 C15 C16 123.2(6) . .
N4 C15 H15A 118.4 . .
C16 C15 H15A 118.4 . .
C15 C16 C12 120.2(6) . .
C15 C16 H16A 119.9 . .
C12 C16 H16A 119.9 . .
N5 C17 C18 125.3(5) . .
N5 C17 H17A 117.4 . .
C18 C17 H17A 117.4 . .
C17 C18 C19 117.4(6) . .
C17 C18 H18A 121.3 . .
C19 C18 H18A 121.3 . .
N6 C19 C20 118.1(5) . .
N6 C19 C18 124.5(6) . .
C20 C19 C18 117.5(5) . .
C21 C20 C19 120.0(6) . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
N5 C21 C20 123.6(6) . .
N5 C21 H21A 118.2 . .
C20 C21 H21A 118.2 . .
O3 C22 N6 123.1(6) . .
O3 C22 C23 123.3(6) . .
N6 C22 C23 113.6(6) . .
C24 C23 C22 111.3(6) . .
C24 C23 H23A 109.4 . .
C22 C23 H23A 109.4 . .
C24 C23 H23B 109.4 . .
C22 C23 H23B 109.4 . .
H23A C23 H23B 108.0 . .
C23 C24 C25 113.6(5) . .
C23 C24 H24A 108.9 . .
C25 C24 H24A 108.9 . .
C23 C24 H24B 108.9 . .
C25 C24 H24B 108.9 . .
H24A C24 H24B 107.7 . .
C24 C25 C26 113.7(5) . .
C24 C25 H25A 108.8 . .
C26 C25 H25A 108.8 . .
C24 C25 H25B 108.8 . .
C26 C25 H25B 108.8 . .
H25A C25 H25B 107.7 . .
C27 C26 C25 112.5(6) . .
C27 C26 H26A 109.1 . .
C25 C26 H26A 109.1 . .
C27 C26 H26B 109.1 . .
C25 C26 H26B 109.1 . .
H26A C26 H26B 107.8 . .
O4 C27 N7 123.1(6) . .
O4 C27 C26 123.1(6) . .
N7 C27 C26 113.7(6) . .
C29 C28 C32 117.2(5) . .
C29 C28 N7 118.1(6) . .
C32 C28 N7 124.7(6) . .
C28 C29 C30 119.9(6) . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
N8 C30 C29 124.1(6) . .
N8 C30 H30A 118.0 . .
C29 C30 H30A 118.0 . .
N8 C31 C32 124.2(6) . .
N8 C31 H31A 117.9 . .
C32 C31 H31A 117.9 . .
C28 C32 C31 118.8(6) . .
C28 C32 H32A 120.6 . .
C31 C32 H32A 120.6 . .
O6 C33 O5 122.5(5) . .
O6 C33 C34 119.3(5) . .
O5 C33 C34 118.1(5) . .
C35 C34 C44 120.1(5) . .
C35 C34 C33 120.1(5) . .
C44 C34 C33 119.8(5) . .
C34 C35 C36 120.3(5) . .
C34 C35 H35A 119.9 . .
C36 C35 H35A 119.9 . .
C37 C36 C35 121.6(5) . .
C37 C36 H36A 119.2 . .
C35 C36 H36A 119.2 . .
C36 C37 C39 119.7(5) . .
C36 C37 C38 120.5(5) . .
C39 C37 C38 119.7(5) . .
O7 C38 O8 124.0(5) . .
O7 C38 C37 119.7(5) . .
O8 C38 C37 116.3(5) . .
C44 C39 C40 118.6(5) . .
C44 C39 C37 119.1(5) . .
C40 C39 C37 122.3(5) . .
C41 C40 C39 121.6(5) . .
C41 C40 H40A 119.2 . .
C39 C40 H40A 119.2 . .
C40 C41 C42 119.3(5) . .
C40 C41 H41A 120.3 . .
C42 C41 H41A 120.3 . .
C43 C42 C41 121.2(5) . .
C43 C42 H42A 119.4 . .
C41 C42 H42A 119.4 . .
C42 C43 C44 120.4(5) . .
C42 C43 H43A 119.8 . .
C44 C43 H43A 119.8 . .
C39 C44 C43 118.9(5) . .
C39 C44 C34 119.1(5) . .
C43 C44 C34 122.0(5) . .
O10 C45 O9 120.2(5) . .
O10 C45 C46 118.8(5) . .
O9 C45 C46 120.9(5) . .
O10 C45 Cd1 62.1(3) . .
O9 C45 Cd1 58.5(3) . .
C46 C45 Cd1 172.9(3) . .
C47 C46 C56 118.6(5) . .
C47 C46 C45 116.3(5) . .
C56 C46 C45 125.0(5) . .
C46 C47 C48 122.0(5) . .
C46 C47 H47A 119.0 . .
C48 C47 H47A 119.0 . .
C49 C48 C47 120.6(5) . .
C49 C48 H48A 119.7 . .
C47 C48 H48A 119.7 . .
C48 C49 C51 120.4(5) . .
C48 C49 C50 116.1(5) . .
C51 C49 C50 123.5(5) . .
O12 C50 O11 123.3(6) . .
O12 C50 C49 118.5(5) . .
O11 C50 C49 118.2(6) . .
C52 C51 C49 122.8(5) . .
C52 C51 C56 118.5(5) . .
C49 C51 C56 118.5(5) . .
C53 C52 C51 121.2(6) . .
C53 C52 H52A 119.4 . .
C51 C52 H52A 119.4 . .
C52 C53 C54 120.4(6) . .
C52 C53 H53A 119.8 . .
C54 C53 H53A 119.8 . .
C55 C54 C53 120.5(6) . .
C55 C54 H54A 119.8 . .
C53 C54 H54A 119.8 . .
C54 C55 C56 121.4(6) . .
C54 C55 H55A 119.3 . .
C56 C55 H55A 119.3 . .
C51 C56 C55 118.0(5) . .
C51 C56 C46 119.8(5) . .
C55 C56 C46 122.2(5) . .
C57 N9 C59 122.3(10) . .
C57 N9 C58 122.0(10) . .
C59 N9 C58 115.6(9) . .
O14 C57 N9 125.3(13) . .
O14 C57 H57A 117.3 . .
N9 C57 H57A 117.3 . .
C62 N10 C61 121.7(4) . .
C62 N10 C60 122.1(4) . .
C61 N10 C60 116.2(4) . .
O15 C62 O15' 120.0(10) . .
O15 C62 N10 119.9(6) . .
O15' C62 N10 120.1(7) . .
H16B O16 H16C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O13 2.290(5) .
Cd1 N4 2.305(4) 1_456
Cd1 N1 2.325(4) .
Cd1 O9 2.348(4) .
Cd1 O5 2.357(4) .
Cd1 O10 2.427(4) .
Cd1 O6 2.614(4) .
Cd1 C45 2.746(6) .
Cd2 O12 2.261(4) 3_677
Cd2 O11 2.273(4) .
Cd2 N5 2.290(4) .
Cd2 N8 2.307(5) 1_456
Cd2 O8 2.343(4) 2_556
Cd2 O7 2.545(4) 2_556
N1 C5 1.329(8) .
N1 C1 1.332(8) .
N2 C6 1.367(8) .
N2 C3 1.399(7) .
N2 H2A 0.8600 .
N3 C11 1.370(8) .
N3 C12 1.401(7) .
N3 H3A 0.8600 .
N4 C14 1.327(8) .
N4 C15 1.333(7) .
N4 Cd1 2.305(4) 1_654
N5 C21 1.335(7) .
N5 C17 1.338(8) .
N6 C22 1.381(8) .
N6 C19 1.386(7) .
N6 H6A 0.8600 .
N7 C27 1.371(8) .
N7 C28 1.402(7) .
N7 H7A 0.8600 .
N8 C30 1.320(8) .
N8 C31 1.332(8) .
N8 Cd2 2.307(5) 1_654
O1 C6 1.196(8) .
O2 C11 1.204(8) .
O3 C22 1.199(8) .
O4 C27 1.204(8) .
O5 C33 1.269(7) .
O6 C33 1.249(7) .
O7 C38 1.256(7) .
O7 Cd2 2.545(4) 2_546
O8 C38 1.261(7) .
O8 Cd2 2.343(4) 2_546
O9 C45 1.264(7) .
O10 C45 1.262(7) .
O11 C50 1.265(7) .
O12 C50 1.220(7) .
O12 Cd2 2.261(4) 3_677
O13 H13A 0.8873 .
O13 H13C 0.9012 .
C1 C2 1.372(8) .
C1 H1A 0.9300 .
C2 C3 1.387(8) .
C2 H2B 0.9300 .
C3 C4 1.377(9) .
C4 C5 1.374(9) .
C4 H4B 0.9300 .
C5 H5A 0.9300 .
C6 C7 1.520(9) .
C7 C8 1.529(10) .
C7 H7B 0.9700 .
C7 H7C 0.9700 .
C8 C9 1.508(10) .
C8 H8B 0.9700 .
C8 H8C 0.9700 .
C9 C10 1.538(10) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.522(9) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C12 C13 1.383(8) .
C12 C16 1.385(8) .
C13 C14 1.373(9) .
C13 H13B 0.9300 .
C14 H14A 0.9300 .
C15 C16 1.369(8) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.382(8) .
C17 H17A 0.9300 .
C18 C19 1.406(8) .
C18 H18A 0.9300 .
C19 C20 1.391(8) .
C20 C21 1.371(8) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 C23 1.525(8) .
C23 C24 1.508(9) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.510(9) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.522(9) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.520(8) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C28 C29 1.366(9) .
C28 C32 1.377(9) .
C29 C30 1.374(8) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C31 C32 1.381(9) .
C31 H31A 0.9300 .
C32 H32A 0.9300 .
C33 C34 1.487(7) .
C34 C35 1.367(7) .
C34 C44 1.424(7) .
C35 C36 1.399(8) .
C35 H35A 0.9300 .
C36 C37 1.356(8) .
C36 H36A 0.9300 .
C37 C39 1.425(7) .
C37 C38 1.503(8) .
C39 C44 1.413(8) .
C39 C40 1.420(7) .
C40 C41 1.364(8) .
C40 H40A 0.9300 .
C41 C42 1.398(9) .
C41 H41A 0.9300 .
C42 C43 1.369(8) .
C42 H42A 0.9300 .
C43 C44 1.416(7) .
C43 H43A 0.9300 .
C45 C46 1.488(8) .
C46 C47 1.378(8) .
C46 C56 1.436(8) .
C47 C48 1.394(8) .
C47 H47A 0.9300 .
C48 C49 1.375(8) .
C48 H48A 0.9300 .
C49 C51 1.426(8) .
C49 C50 1.522(8) .
C51 C52 1.416(8) .
C51 C56 1.428(7) .
C52 C53 1.373(9) .
C52 H52A 0.9300 .
C53 C54 1.392(9) .
C53 H53A 0.9300 .
C54 C55 1.360(9) .
C54 H54A 0.9300 .
C55 C56 1.430(8) .
C55 H55A 0.9300 .
N9 C57 1.346(13) .
N9 C59 1.414(14) .
N9 C58 1.468(13) .
O14 C57 1.199(12) .
C57 H57A 0.9300 .
N10 C62 1.386(4) .
N10 C61 1.456(4) .
N10 C60 1.458(4) .
C62 O15 1.212(5) .
C62 O15' 1.214(5) .
O16 H16B 0.8500 .
O16 H16C 0.8506 .
