#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:17:06 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179569 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/35/4503518.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_4503518
loop_
_publ_author_name
'Wang, Guan-Hua'
'Li, Zhi-Gang'
'Jia, Heng-Qing'
'Hu, Ning-Hai'
'Xu, Jing-Wei'
_publ_section_title
;
 Topological Diversity of Coordination Polymers Containing the Rigid
 Terephthalate and a Flexible N,N′-Type Ligand: Interpenetration,
 Polyrotaxane, and Polythreading
;
_journal_issue                   6
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1932
_journal_paper_doi               10.1021/cg701232n
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C55 H54 Cd2 N6 O10'
_chemical_formula_sum            'C55 H54 Cd2 N6 O10'
_chemical_formula_weight         1183.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.5805(10)
_cell_length_b                   18.0403(10)
_cell_length_c                   32.8141(18)
_cell_measurement_reflns_used    8235
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.26
_cell_volume                     10407.2(10)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      187(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53806
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_T_max  0.8880
_exptl_absorpt_correction_T_min  0.7904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4816
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.472
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         9683
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0458
_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)+(0.0461P)²+9.2103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                7516
_reflns_number_total             9683
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg701232n-file003.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4503518
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.264733(16) 0.021027(16) 0.616202(9) 0.02637(9) Uani 1 1 d .
Cd2 Cd 0.205291(17) 0.431316(16) 0.874017(9) 0.03055(9) Uani 1 1 d .
O1 O 0.37574(17) 0.05450(18) 0.58359(9) 0.0461(8) Uani 1 1 d .
O2 O 0.31775(16) -0.03635(17) 0.55177(9) 0.0406(8) Uani 1 1 d .
O3 O 0.28750(16) 0.12584(16) 0.65472(9) 0.0378(7) Uani 1 1 d .
O4 O 0.19030(17) 0.06273(16) 0.68005(9) 0.0363(7) Uani 1 1 d .
O5 O 0.25191(19) 0.40052(18) 0.80179(9) 0.0462(8) Uani 1 1 d .
O6 O 0.1676(2) 0.33178(18) 0.83430(9) 0.0483(9) Uani 1 1 d .
O7 O 0.17734(18) 0.49885(18) 0.94001(10) 0.0472(8) Uani 1 1 d .
O8 O 0.09882(18) 0.41615(17) 0.91367(9) 0.0448(8) Uani 1 1 d .
O1W O 0.25064(19) 0.61492(19) 0.98444(11) 0.0518(9) Uani 1 1 d D
H1A H 0.225(2) 0.5757(15) 0.9701(11) 0.062 Uiso 1 1 d D
H1B H 0.275(2) 0.5945(19) 1.0082(8) 0.062 Uiso 1 1 d D
O2W O 0.1382(2) -0.0297(2) 0.74662(11) 0.0607(10) Uani 1 1 d D
H2A H 0.162(2) -0.001(2) 0.7255(11) 0.073 Uiso 1 1 d D
H2B H 0.1771(16) -0.054(3) 0.7620(13) 0.073 Uiso 1 1 d D
N1 N 0.3419(2) -0.0522(2) 0.66172(11) 0.0375(9) Uani 1 1 d .
N2 N 0.6365(2) -0.4756(2) 0.66188(11) 0.0377(9) Uani 1 1 d .
N3 N 0.18177(19) -0.0781(2) 0.61354(10) 0.0318(8) Uani 1 1 d .
N4 N -0.1837(2) -0.49650(19) 0.62829(11) 0.0335(8) Uani 1 1 d .
N5 N 0.2856(2) 0.34806(19) 0.91056(11) 0.0381(9) Uani 1 1 d .
N6 N 0.6872(2) 0.1024(2) 0.92254(11) 0.0363(9) Uani 1 1 d .
C1 C 0.3499(3) -0.0349(3) 0.70118(14) 0.0385(11) Uani 1 1 d .
H1 H 0.3201 0.0044 0.7120 0.046 Uiso 1 1 calc R
C2 C 0.3990(2) -0.0712(2) 0.72671(14) 0.0382(10) Uani 1 1 d .
H2 H 0.4024 -0.0568 0.7545 0.046 Uiso 1 1 calc R
C3 C 0.4437(2) -0.1286(2) 0.71254(14) 0.0357(10) Uani 1 1 d .
C4 C 0.4340(3) -0.1479(3) 0.67215(15) 0.0480(13) Uani 1 1 d .
H4 H 0.4622 -0.1878 0.6608 0.058 Uiso 1 1 calc R
C5 C 0.3831(3) -0.1088(3) 0.64827(15) 0.0478(12) Uani 1 1 d .
H5 H 0.3774 -0.1233 0.6206 0.057 Uiso 1 1 calc R
C6 C 0.5012(3) -0.1644(3) 0.74087(14) 0.0466(12) Uani 1 1 d .
H6A H 0.5355 -0.1250 0.7511 0.056 Uiso 1 1 calc R
H6B H 0.4733 -0.1843 0.7647 0.056 Uiso 1 1 calc R
C7 C 0.5502(3) -0.2263(3) 0.72375(16) 0.0476(12) Uani 1 1 d .
H7A H 0.5949 -0.2334 0.7417 0.057 Uiso 1 1 calc R
H7B H 0.5693 -0.2113 0.6966 0.057 Uiso 1 1 calc R
C8 C 0.5080(3) -0.3000(3) 0.71973(15) 0.0436(11) Uani 1 1 d .
H8A H 0.4914 -0.3160 0.7472 0.052 Uiso 1 1 calc R
H8B H 0.4617 -0.2918 0.7031 0.052 Uiso 1 1 calc R
C9 C 0.5535(3) -0.3619(2) 0.70065(14) 0.0394(11) Uani 1 1 d .
C10 C 0.6316(3) -0.3706(3) 0.70614(15) 0.0492(13) Uani 1 1 d .
H10 H 0.6588 -0.3369 0.7230 0.059 Uiso 1 1 calc R
C11 C 0.6694(3) -0.4279(3) 0.68716(14) 0.0447(12) Uani 1 1 d .
H11 H 0.7222 -0.4337 0.6925 0.054 Uiso 1 1 calc R
C12 C 0.5615(3) -0.4685(3) 0.65790(19) 0.0626(16) Uani 1 1 d .
H12 H 0.5354 -0.5033 0.6412 0.075 Uiso 1 1 calc R
C13 C 0.5198(3) -0.4140(3) 0.67649(18) 0.0616(16) Uani 1 1 d .
H13 H 0.4663 -0.4123 0.6725 0.074 Uiso 1 1 calc R
C14 C 0.3730(2) 0.0068(2) 0.55574(13) 0.0314(10) Uani 1 1 d .
C15 C 0.4388(2) 0.0024(2) 0.52660(12) 0.0261(9) Uani 1 1 d .
C16 C 0.5071(2) 0.0363(2) 0.53684(12) 0.0294(9) Uani 1 1 d .
H16 H 0.5116 0.0615 0.5621 0.035 Uiso 1 1 calc R
C17 C 0.4317(2) -0.0338(2) 0.48929(12) 0.0285(9) Uani 1 1 d .
H17 H 0.3849 -0.0565 0.4819 0.034 Uiso 1 1 calc R
C18 C 0.1978(3) -0.1390(2) 0.59152(13) 0.0380(11) Uani 1 1 d .
H18 H 0.2419 -0.1387 0.5748 0.046 Uiso 1 1 calc R
C19 C 0.1534(3) -0.2017(3) 0.59213(13) 0.0408(11) Uani 1 1 d .
H19 H 0.1675 -0.2434 0.5761 0.049 Uiso 1 1 calc R
C20 C 0.0885(3) -0.2050(3) 0.61565(13) 0.0386(11) Uani 1 1 d .
C21 C 0.0717(3) -0.1418(3) 0.63814(14) 0.0415(11) Uani 1 1 d .
H21 H 0.0269 -0.1403 0.6543 0.050 Uiso 1 1 calc R
C22 C 0.1194(3) -0.0815(2) 0.63716(13) 0.0384(11) Uani 1 1 d .
H22 H 0.1077 -0.0402 0.6540 0.046 Uiso 1 1 calc R
C23 C 0.0413(3) -0.2741(3) 0.61821(14) 0.0517(14) Uani 1 1 d .
H23A H 0.0686 -0.3152 0.6045 0.062 Uiso 1 1 calc R
H23B H -0.0073 -0.2661 0.6036 0.062 Uiso 1 1 calc R
C24 C 0.0243(3) -0.2962(3) 0.66227(13) 0.0414(11) Uani 1 1 d .
H24A H 0.0656 -0.2776 0.6801 0.050 Uiso 1 1 calc R
H24B H -0.0237 -0.2722 0.6710 0.050 Uiso 1 1 calc R
C25 C 0.0170(3) -0.3800(3) 0.66772(14) 0.0435(11) Uani 1 1 d .
H25A H 0.0613 -0.4035 0.6543 0.052 Uiso 1 1 calc R
H25B H 0.0208 -0.3910 0.6972 0.052 Uiso 1 1 calc R
C26 C -0.0534(2) -0.4170(2) 0.65189(12) 0.0300(9) Uani 1 1 d .
C27 C -0.0604(3) -0.4923(2) 0.65889(15) 0.0424(12) Uani 1 1 d .
H27 H -0.0202 -0.5184 0.6719 0.051 Uiso 1 1 calc R
C28 C -0.1247(3) -0.5296(3) 0.64721(15) 0.0456(12) Uani 1 1 d .
H28 H -0.1279 -0.5812 0.6527 0.055 Uiso 1 1 calc R
C29 C -0.1750(2) -0.4251(2) 0.62002(12) 0.0315(9) Uani 1 1 d .
H29 H -0.2149 -0.4009 0.6057 0.038 Uiso 1 1 calc R
C30 C -0.1126(2) -0.3835(2) 0.63066(12) 0.0327(10) Uani 1 1 d .
H30 H -0.1100 -0.3325 0.6236 0.039 Uiso 1 1 calc R
C31 C 0.2345(2) 0.1181(2) 0.68018(12) 0.0306(9) Uani 1 1 d .
C32 C 0.2247(2) 0.1774(2) 0.71161(12) 0.0259(9) Uani 1 1 d .
C33 C 0.2593(2) 0.2460(2) 0.70581(12) 0.0316(9) Uani 1 1 d .
H33 H 0.2870 0.2553 0.6815 0.038 Uiso 1 1 calc R
C34 C 0.2538(2) 0.3006(2) 0.73506(12) 0.0326(10) Uani 1 1 d .
H34 H 0.2771 0.3474 0.7307 0.039 Uiso 1 1 calc R
C35 C 0.2140(2) 0.2872(2) 0.77096(12) 0.0293(9) Uani 1 1 d .
C36 C 0.1791(2) 0.2191(2) 0.77632(12) 0.0327(10) Uani 1 1 d .
H36 H 0.1513 0.2100 0.8006 0.039 Uiso 1 1 calc R
C37 C 0.1838(2) 0.1641(2) 0.74722(12) 0.0297(9) Uani 1 1 d .
H37 H 0.1593 0.1177 0.7514 0.036 Uiso 1 1 calc R
C38 C 0.2108(3) 0.3443(3) 0.80461(13) 0.0361(10) Uani 1 1 d .
C39 C 0.2988(3) 0.2770(3) 0.90122(16) 0.0494(13) Uani 1 1 d .
H39 H 0.2740 0.2567 0.8780 0.059 Uiso 1 1 calc R
C40 C 0.3461(3) 0.2318(3) 0.92317(16) 0.0508(13) Uani 1 1 d .
H40 H 0.3534 0.1818 0.9149 0.061 Uiso 1 1 calc R
C41 C 0.3837(3) 0.2585(2) 0.95746(14) 0.0410(11) Uani 1 1 d .
C42 C 0.3707(3) 0.3322(3) 0.96705(14) 0.0464(12) Uani 1 1 d .
H42 H 0.3954 0.3540 0.9898 0.056 Uiso 1 1 calc R
C43 C 0.3217(3) 0.3743(2) 0.94343(14) 0.0433(12) Uani 1 1 d .
H43 H 0.3133 0.4244 0.9510 0.052 Uiso 1 1 calc R
C44 C 0.4312(3) 0.2078(3) 0.98356(15) 0.0488(13) Uani 1 1 d .
H44A H 0.4542 0.1699 0.9656 0.059 Uiso 1 1 calc R
H44B H 0.3966 0.1816 1.0025 0.059 Uiso 1 1 calc R
C45 C 0.4941(3) 0.2424(3) 1.00848(16) 0.0573(15) Uani 1 1 d .
H45A H 0.5145 0.2043 1.0273 0.069 Uiso 1 1 calc R
H45B H 0.4720 0.2824 1.0254 0.069 Uiso 1 1 calc R
C46 C 0.5605(3) 0.2747(3) 0.9839(2) 0.0706(18) Uani 1 1 d .
H46A H 0.5404 0.3103 0.9636 0.085 Uiso 1 1 calc R
H46B H 0.5946 0.3023 1.0026 0.085 Uiso 1 1 calc R
C47 C 0.6057(3) 0.2159(2) 0.96220(18) 0.0495(13) Uani 1 1 d .
C48 C 0.6644(3) 0.1786(3) 0.98033(19) 0.076(2) Uani 1 1 d .
H48 H 0.6792 0.1913 1.0073 0.091 Uiso 1 1 calc R
C49 C 0.7024(3) 0.1230(3) 0.96009(16) 0.0589(15) Uani 1 1 d .
H49 H 0.7421 0.0980 0.9741 0.071 Uiso 1 1 calc R
C50 C 0.6299(3) 0.1374(4) 0.90525(16) 0.080(2) Uani 1 1 d .
H50 H 0.6155 0.1230 0.8785 0.096 Uiso 1 1 calc R
C51 C 0.5894(3) 0.1943(4) 0.92382(17) 0.078(2) Uani 1 1 d .
H51 H 0.5497 0.2184 0.9093 0.093 Uiso 1 1 calc R
C52 C 0.1153(3) 0.4642(3) 0.93993(13) 0.0377(11) Uani 1 1 d .
C53 C 0.0558(3) 0.4826(2) 0.97138(13) 0.0355(10) Uani 1 1 d .
C54 C 0.0757(3) 0.5183(2) 1.00783(13) 0.0389(11) Uani 1 1 d .
H54 H 0.1272 0.5306 1.0132 0.047 Uiso 1 1 calc R
C55 C -0.0200(3) 0.4646(2) 0.96418(13) 0.0391(11) Uani 1 1 d .
H55 H -0.0336 0.4402 0.9396 0.047 Uiso 1 1 calc 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
_geom_angle_publ_flag
O1 Cd1 O3 83.85(10) . . y
O1 Cd1 N3 136.03(11) . . y
O3 Cd1 N3 139.84(11) . . y
O1 Cd1 N6 94.32(12) . 6_557 y
O3 Cd1 N6 83.47(12) . 6_557 y
N3 Cd1 N6 95.51(12) . 6_557 y
O1 Cd1 N1 87.40(12) . . y
O3 Cd1 N1 90.69(11) . . y
N3 Cd1 N1 87.39(12) . . y
N6 Cd1 N1 173.69(12) 6_557 . y
O1 Cd1 O2 53.70(10) . . y
O3 Cd1 O2 136.72(10) . . y
N3 Cd1 O2 83.36(10) . . y
N6 Cd1 O2 90.97(11) 6_557 . y
N1 Cd1 O2 94.94(11) . . y
O1 Cd1 O4 136.81(10) . . y
O3 Cd1 O4 53.50(9) . . y
N3 Cd1 O4 86.34(11) . . y
N6 Cd1 O4 87.91(11) 6_557 . y
N1 Cd1 O4 86.69(11) . . y
O2 Cd1 O4 169.49(9) . . y
O8 Cd2 O6 89.62(11) . . y
O8 Cd2 N4 139.65(11) . 6_667 y
O6 Cd2 N4 130.53(12) . 6_667 y
O8 Cd2 N2 87.17(12) . 6_567 y
O6 Cd2 N2 97.10(12) . 6_567 y
N4 Cd2 N2 90.83(12) 6_667 6_567 y
O8 Cd2 N5 97.04(12) . . y
O6 Cd2 N5 87.92(12) . . y
N4 Cd2 N5 82.75(12) 6_667 . y
N2 Cd2 N5 173.49(12) 6_567 . y
O8 Cd2 O7 54.17(10) . . y
O6 Cd2 O7 143.02(11) . . y
N4 Cd2 O7 85.52(11) 6_667 . y
N2 Cd2 O7 89.14(12) 6_567 . y
N5 Cd2 O7 89.31(12) . . y
O8 Cd2 O5 139.22(11) . . y
O6 Cd2 O5 53.43(11) . . y
N4 Cd2 O5 79.92(11) 6_667 . y
N2 Cd2 O5 81.85(11) 6_567 . y
N5 Cd2 O5 97.98(11) . . y
O7 Cd2 O5 162.72(11) . . y
O8 Cd2 C52 27.03(12) . . ?
O6 Cd2 C52 116.51(13) . . ?
N4 Cd2 C52 112.62(13) 6_667 . ?
N2 Cd2 C52 86.83(13) 6_567 . ?
N5 Cd2 C52 94.65(13) . . ?
O7 Cd2 C52 27.18(12) . . ?
O5 Cd2 C52 163.30(13) . . ?
C14 O1 Cd1 97.3(3) . . ?
C14 O2 Cd1 86.8(2) . . ?
C31 O3 Cd1 98.3(3) . . ?
C31 O4 Cd1 85.5(2) . . ?
C38 O5 Cd2 85.6(2) . . ?
C38 O6 Cd2 97.1(3) . . ?
C52 O7 Cd2 85.8(2) . . ?
C52 O8 Cd2 96.8(3) . . ?
H1A O1W H1B 109(3) . . ?
H2A O2W H2B 108(3) . . ?
C5 N1 C1 116.3(4) . . ?
C5 N1 Cd1 121.5(3) . . ?
C1 N1 Cd1 122.0(3) . . ?
C11 N2 C12 115.5(4) . . ?
C11 N2 Cd2 123.0(3) . 6_647 ?
C12 N2 Cd2 121.4(3) . 6_647 ?
C22 N3 C18 116.3(4) . . ?
C22 N3 Cd1 122.0(3) . . ?
C18 N3 Cd1 121.4(3) . . ?
C29 N4 C28 115.9(4) . . ?
C29 N4 Cd2 129.0(3) . 6_547 ?
C28 N4 Cd2 114.1(3) . 6_547 ?
C43 N5 C39 116.1(4) . . ?
C43 N5 Cd2 117.6(3) . . ?
C39 N5 Cd2 126.3(3) . . ?
C49 N6 C50 115.0(4) . . ?
C49 N6 Cd1 124.2(3) . 6_657 ?
C50 N6 Cd1 120.4(3) . 6_657 ?
N1 C1 C2 123.1(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 120.8(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 116.2(4) . . ?
C4 C3 C6 124.3(4) . . ?
C2 C3 C6 119.5(4) . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 123.9(5) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C7 C6 C3 117.7(4) . . ?
C7 C6 H6A 107.9 . . ?
C3 C6 H6A 107.9 . . ?
C7 C6 H6B 107.9 . . ?
C3 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
C6 C7 C8 113.3(4) . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C7 114.9(4) . . ?
C9 C8 H8A 108.5 . . ?
C7 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C7 C8 H8B 108.5 . . ?
H8A C8 H8B 107.5 . . ?
C13 C9 C10 115.3(4) . . ?
C13 C9 C8 121.3(4) . . ?
C10 C9 C8 123.4(4) . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
N2 C11 C10 123.9(4) . . ?
N2 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
N2 C12 C13 123.7(5) . . ?
N2 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C9 C13 C12 121.3(5) . . ?
C9 C13 H13 119.3 . . ?
C12 C13 H13 119.3 . . ?
O2 C14 O1 122.1(4) . . ?
O2 C14 C15 119.8(4) . . ?
O1 C14 C15 118.1(4) . . ?
C16 C15 C17 119.8(4) . . ?
C16 C15 C14 119.2(4) . . ?
C17 C15 C14 121.0(4) . . ?
C17 C16 C15 120.7(4) 5_656 . ?
C17 C16 H16 119.7 5_656 . ?
C15 C16 H16 119.7 . . ?
C16 C17 C15 119.5(4) 5_656 . ?
C16 C17 H17 120.2 5_656 . ?
C15 C17 H17 120.2 . . ?
N3 C18 C19 123.0(4) . . ?
N3 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
C18 C19 C20 120.9(4) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 116.0(4) . . ?
C19 C20 C23 121.6(4) . . ?
C21 C20 C23 122.3(4) . . ?
C22 C21 C20 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
N3 C22 C21 123.2(4) . . ?
N3 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
C20 C23 C24 112.2(4) . . ?
C20 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C20 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 112.6(4) . . ?
C25 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
C25 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.8 . . ?
C26 C25 C24 118.0(4) . . ?
C26 C25 H25A 107.8 . . ?
C24 C25 H25A 107.8 . . ?
C26 C25 H25B 107.8 . . ?
C24 C25 H25B 107.8 . . ?
H25A C25 H25B 107.2 . . ?
C27 C26 C30 116.2(4) . . ?
C27 C26 C25 116.9(4) . . ?
C30 C26 C25 126.8(4) . . ?
C28 C27 C26 120.6(4) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
N4 C28 C27 123.1(4) . . ?
N4 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
N4 C29 C30 124.8(4) . . ?
N4 C29 H29 117.6 . . ?
C30 C29 H29 117.6 . . ?
C29 C30 C26 119.3(4) . . ?
C29 C30 H30 120.4 . . ?
C26 C30 H30 120.4 . . ?
O3 C31 O4 122.6(4) . . ?
O3 C31 C32 117.6(4) . . ?
O4 C31 C32 119.7(4) . . ?
C37 C32 C33 119.6(4) . . ?
C37 C32 C31 121.0(4) . . ?
C33 C32 C31 119.4(4) . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 120.1(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 119.0(4) . . ?
C36 C35 C38 119.7(4) . . ?
C34 C35 C38 121.2(4) . . ?
C37 C36 C35 121.6(4) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C32 119.2(4) . . ?
C36 C37 H37 120.4 . . ?
C32 C37 H37 120.4 . . ?
O5 C38 O6 123.6(4) . . ?
O5 C38 C35 118.6(4) . . ?
O6 C38 C35 117.8(4) . . ?
N5 C39 C40 123.8(5) . . ?
N5 C39 H39 118.1 . . ?
C40 C39 H39 118.1 . . ?
C39 C40 C41 120.5(4) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 115.9(5) . . ?
C42 C41 C44 123.0(5) . . ?
C40 C41 C44 120.9(4) . . ?
C41 C42 C43 120.1(5) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
N5 C43 C42 123.6(4) . . ?
N5 C43 H43 118.2 . . ?
C42 C43 H43 118.2 . . ?
C41 C44 C45 117.6(4) . . ?
C41 C44 H44A 107.9 . . ?
C45 C44 H44A 107.9 . . ?
C41 C44 H44B 107.9 . . ?
C45 C44 H44B 107.9 . . ?
H44A C44 H44B 107.2 . . ?
C44 C45 C46 115.5(5) . . ?
C44 C45 H45A 108.4 . . ?
C46 C45 H45A 108.4 . . ?
C44 C45 H45B 108.4 . . ?
C46 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C47 C46 C45 112.4(4) . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.9 . . ?
C51 C47 C48 115.2(5) . . ?
C51 C47 C46 122.2(5) . . ?
C48 C47 C46 122.6(5) . . ?
C47 C48 C49 121.0(5) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
N6 C49 C48 124.1(5) . . ?
N6 C49 H49 117.9 . . ?
C48 C49 H49 117.9 . . ?
N6 C50 C51 123.9(5) . . ?
N6 C50 H50 118.1 . . ?
C51 C50 H50 118.1 . . ?
C47 C51 C50 120.8(5) . . ?
C47 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
O7 C52 O8 123.0(4) . . ?
O7 C52 C53 119.5(4) . . ?
O8 C52 C53 117.5(4) . . ?
O7 C52 Cd2 67.0(2) . . ?
O8 C52 Cd2 56.2(2) . . ?
C53 C52 Cd2 171.0(3) . . ?
C55 C53 C54 119.4(4) . . ?
C55 C53 C52 119.8(4) . . ?
C54 C53 C52 120.8(4) . . ?
C55 C54 C53 119.6(4) 5_567 . ?
C55 C54 H54 120.2 5_567 . ?
C53 C54 H54 120.2 . . ?
C54 C55 C53 121.0(4) 5_567 . ?
C54 C55 H55 119.5 5_567 . ?
C53 C55 H55 119.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.306(3) . y
Cd1 O3 2.309(3) . y
Cd1 N3 2.309(3) . y
Cd1 N6 2.372(4) 6_557 y
Cd1 N1 2.412(4) . y
Cd1 O2 2.532(3) . y
Cd1 O4 2.582(3) . y
Cd2 O8 2.296(3) . y
Cd2 O6 2.315(3) . y
Cd2 N4 2.347(3) 6_667 y
Cd2 N2 2.382(4) 6_567 y
Cd2 N5 2.384(4) . y
Cd2 O7 2.533(3) . y
Cd2 O5 2.569(3) . y
Cd2 C52 2.745(4) . ?
O1 C14 1.256(5) . ?
O2 C14 1.252(5) . ?
O3 C31 1.259(5) . ?
O4 C31 1.266(5) . ?
O5 C38 1.248(5) . ?
O6 C38 1.256(5) . ?
O7 C52 1.257(5) . ?
O8 C52 1.256(5) . ?
O1W H1A 0.96(3) . ?
O1W H1B 0.96(3) . ?
O2W H2A 0.96(4) . ?
O2W H2B 0.96(4) . ?
N1 C5 1.328(6) . ?
N1 C1 1.339(5) . ?
N2 C11 1.327(6) . ?
N2 C12 1.332(6) . ?
N2 Cd2 2.382(4) 6_647 ?
N3 C22 1.344(5) . ?
N3 C18 1.346(5) . ?
N4 C29 1.324(5) . ?
N4 C28 1.349(5) . ?
N4 Cd2 2.347(3) 6_547 ?
N5 C43 1.338(6) . ?
N5 C39 1.339(6) . ?
N6 C49 1.315(6) . ?
N6 C50 1.318(6) . ?
N6 Cd1 2.372(4) 6_657 ?
C1 C2 1.370(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(6) . ?
C3 C6 1.518(6) . ?
C4 C5 1.382(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.519(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.528(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.511(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C13 1.364(6) . ?
C9 C10 1.393(6) . ?
C10 C11 1.379(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.371(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.503(5) . ?
C15 C16 1.388(6) . ?
C15 C17 1.393(5) . ?
C16 C17 1.377(5) 5_656 ?
C16 H16 0.9500 . ?
C17 C16 1.377(5) 5_656 ?
C17 H17 0.9500 . ?
C18 C19 1.375(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(6) . ?
C20 C23 1.501(6) . ?
C21 C22 1.374(6) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.529(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.528(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.498(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.384(6) . ?
C26 C30 1.391(6) . ?
C27 C28 1.371(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.374(6) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.495(5) . ?
C32 C37 1.393(5) . ?
C32 C33 1.392(6) . ?
C33 C34 1.378(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(6) . ?
C35 C38 1.512(6) . ?
C36 C37 1.379(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C39 C40 1.369(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.390(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.387(6) . ?
C41 C44 1.505(7) . ?
C42 C43 1.385(6) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.511(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.534(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.505(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C51 1.349(7) . ?
C47 C48 1.368(7) . ?
C48 C49 1.375(7) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.391(8) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C53 1.507(6) . ?
C53 C55 1.392(6) . ?
C53 C54 1.403(6) . ?
C54 C55 1.377(6) 5_567 ?
C54 H54 0.9500 . ?
C55 C54 1.377(6) 5_567 ?
C55 H55 0.9500 . ?
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
O1W H1A O7 0.96(3) 1.90(3) 2.858(5) 178(5) .
O1W H1B O2 0.96(3) 1.93(3) 2.878(4) 170(3) 7_566
O2W H2A O4 0.96(4) 1.95(4) 2.897(5) 169(4) .
O2W H2B O5 0.96(4) 1.98(4) 2.932(5) 171(4) 8_655
