# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Xiuli Wang'
_publ_contact_author_email       WANGXIULI@BHU.EDU.CN

_publ_section_title              
;
A novel three-dimensional Cd(II) metal-organic
framework with an unprecedented (5,6)-connected topology based on
mixed ligands of isophthalate and
2-(3-pyridyl)imidazo[4,5-f]1,10-phenanthroline
;
loop_
_publ_author_name
'Xiuli Wang'
'Yong-Qiang Chen'
'Hong-Yan Lin'
'Guocheng Liu'
;
Jin-Xia Zhang
;
'Wenyan Zheng'

# Attachment 'compound_1.CIF'

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 722440'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C480 H400 Cd24 N80 O160'
_chemical_formula_weight         12546.66

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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'

_cell_length_a                   17.0131(6)
_cell_length_b                   13.5953(5)
_cell_length_c                   51.887(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     12001.4(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    186(2)
_cell_measurement_reflns_used    838
_cell_measurement_theta_min      0.78
_cell_measurement_theta_max      26.03

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6272
_exptl_absorpt_coefficient_mu    1.140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      186(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            76538
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -64
_diffrn_reflns_limit_l_max       64
_diffrn_reflns_theta_min         0.78
_diffrn_reflns_theta_max         26.03
_reflns_number_total             11820
_reflns_number_gt                9570
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID AUTO'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+10.1130P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11820
_refine_ls_number_parameters     838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 1.519718(17) -0.67863(2) -0.171446(5) 0.01842(8) Uani 1 1 d . . .
Cd2 Cd 1.475974(17) -0.40476(2) -0.166773(5) 0.01898(8) Uani 1 1 d . . .
Cd3 Cd 1.997150(17) -0.36024(2) -0.008715(5) 0.01861(8) Uani 1 1 d . . .
N1 N 1.6089(2) -0.3919(3) -0.17627(6) 0.0209(8) Uani 1 1 d . . .
N2 N 1.54122(19) -0.4103(3) -0.12846(6) 0.0198(7) Uani 1 1 d . . .
N3 N 1.6568(2) -0.6564(3) -0.17485(6) 0.0205(8) Uani 1 1 d . . .
N4 N 1.57231(19) -0.6699(2) -0.13044(6) 0.0186(7) Uani 1 1 d . . .
N5 N 1.8068(2) -0.4228(3) -0.09241(6) 0.0217(8) Uani 1 1 d . . .
N6 N 1.86388(19) -0.4155(3) -0.13134(6) 0.0200(8) Uani 1 1 d . . .
H6A H 1.9009 -0.4139 -0.1432 0.024 Uiso 1 1 calc R . .
N7 N 1.8235(2) -0.6766(3) -0.08344(6) 0.0215(8) Uani 1 1 d . . .
N8 N 1.89434(19) -0.6690(3) -0.11987(6) 0.0190(7) Uani 1 1 d . . .
H8B H 1.9356 -0.6664 -0.1301 0.023 Uiso 1 1 calc R . .
N9 N 2.0158(2) -0.4018(3) -0.05144(7) 0.0226(8) Uani 1 1 d . . .
N10 N 2.0202(2) -0.6620(3) -0.03516(7) 0.0225(8) Uani 1 1 d . . .
O1 O 1.48256(16) -0.1966(2) -0.15610(6) 0.0263(7) Uani 1 1 d . . .
O2 O 1.38257(17) -0.3012(2) -0.15521(7) 0.0321(8) Uani 1 1 d . . .
O3 O 1.41813(17) -0.5454(2) -0.15181(6) 0.0289(7) Uani 1 1 d . . .
O4 O 1.38778(18) -0.6899(3) -0.16805(7) 0.0380(9) Uani 1 1 d . . .
O5 O 1.44297(19) -0.4164(3) -0.20825(6) 0.0346(8) Uani 1 1 d . . .
O6 O 1.50936(18) -0.5535(2) -0.20068(6) 0.0322(8) Uani 1 1 d . . .
O7 O 1.4795(2) -0.2827(2) -0.29546(6) 0.0345(8) Uani 1 1 d . . .
O8 O 1.47276(18) -0.3795(3) -0.32951(5) 0.0346(8) Uani 1 1 d . . .
O9 O 2.39216(16) -0.2360(2) 0.01581(6) 0.0252(7) Uani 1 1 d . . .
O10 O 2.49406(17) -0.3357(3) 0.01756(7) 0.0333(8) Uani 1 1 d . . .
O11 O 2.12987(17) -0.3532(2) -0.00287(6) 0.0249(7) Uani 1 1 d . . .
O12 O 2.09381(16) -0.5049(2) 0.00583(6) 0.0267(7) Uani 1 1 d . . .
C1 C 1.6403(3) -0.3847(3) -0.19973(8) 0.0255(10) Uani 1 1 d . . .
H1A H 1.6062 -0.3757 -0.2140 0.031 Uiso 1 1 calc R . .
C2 C 1.7207(3) -0.3897(3) -0.20418(8) 0.0270(10) Uani 1 1 d . . .
H2A H 1.7408 -0.3856 -0.2212 0.032 Uiso 1 1 calc R . .
C3 C 1.7705(2) -0.4007(3) -0.18361(8) 0.0233(9) Uani 1 1 d . . .
H3A H 1.8256 -0.4050 -0.1863 0.028 Uiso 1 1 calc R . .
C4 C 1.7394(2) -0.4057(3) -0.15853(7) 0.0184(9) Uani 1 1 d . . .
C5 C 1.7839(2) -0.4144(3) -0.13531(8) 0.0184(9) Uani 1 1 d . . .
C6 C 1.8740(2) -0.4197(3) -0.10515(7) 0.0200(9) Uani 1 1 d . . .
C7 C 1.9504(2) -0.4157(3) -0.09231(8) 0.0210(9) Uani 1 1 d . . .
C8 C 2.0218(3) -0.4084(4) -0.10503(9) 0.0304(11) Uani 1 1 d . . .
H8A H 2.0239 -0.4093 -0.1233 0.036 Uiso 1 1 calc R . .
C9 C 2.0899(3) -0.3999(4) -0.09061(9) 0.0355(12) Uani 1 1 d . . .
H9A H 2.1397 -0.3963 -0.0988 0.043 Uiso 1 1 calc R . .
C10 C 2.0844(3) -0.3966(4) -0.06416(8) 0.0305(11) Uani 1 1 d . . .
H10A H 2.1314 -0.3903 -0.0544 0.037 Uiso 1 1 calc R . .
C11 C 1.9507(2) -0.4127(3) -0.06546(8) 0.0226(9) Uani 1 1 d . . .
H11A H 1.9019 -0.4187 -0.0567 0.027 Uiso 1 1 calc R . .
C12 C 1.7503(2) -0.4191(3) -0.11122(8) 0.0207(9) Uani 1 1 d . . .
C13 C 1.6670(2) -0.4170(3) -0.10779(7) 0.0200(9) Uani 1 1 d . . .
C14 C 1.6297(3) -0.4217(3) -0.08368(8) 0.0255(10) Uani 1 1 d . . .
H14A H 1.6599 -0.4257 -0.0683 0.031 Uiso 1 1 calc R . .
C15 C 1.5492(3) -0.4203(3) -0.08251(8) 0.0289(10) Uani 1 1 d . . .
H15A H 1.5229 -0.4227 -0.0664 0.035 Uiso 1 1 calc R . .
C16 C 1.5066(3) -0.4153(4) -0.10546(8) 0.0264(10) Uani 1 1 d . . .
H16A H 1.4508 -0.4154 -0.1047 0.032 Uiso 1 1 calc R . .
C17 C 1.6202(2) -0.4103(3) -0.13007(7) 0.0182(9) Uani 1 1 d . . .
C18 C 1.6568(2) -0.4033(3) -0.15570(7) 0.0181(8) Uani 1 1 d . . .
C19 C 1.6962(3) -0.6475(3) -0.19687(8) 0.0258(10) Uani 1 1 d . . .
H19A H 1.6675 -0.6419 -0.2125 0.031 Uiso 1 1 calc R . .
C20 C 1.7782(3) -0.6459(4) -0.19785(8) 0.0266(10) Uani 1 1 d . . .
H20A H 1.8045 -0.6385 -0.2139 0.032 Uiso 1 1 calc R . .
C21 C 1.8203(2) -0.6550(3) -0.17555(8) 0.0214(9) Uani 1 1 d . . .
H21A H 1.8762 -0.6558 -0.1760 0.026 Uiso 1 1 calc R . .
C22 C 1.7803(2) -0.6634(3) -0.15198(8) 0.0179(9) Uani 1 1 d . . .
C23 C 1.8164(2) -0.6696(3) -0.12713(8) 0.0189(9) Uani 1 1 d . . .
C24 C 1.8946(2) -0.6730(3) -0.09350(7) 0.0202(9) Uani 1 1 d . . .
C25 C 1.9666(2) -0.6700(3) -0.07779(8) 0.0203(9) Uani 1 1 d . . .
C26 C 2.0423(3) -0.6649(4) -0.08802(9) 0.0321(11) Uani 1 1 d . . .
H26A H 2.0503 -0.6648 -0.1061 0.039 Uiso 1 1 calc R . .
C27 C 2.1053(3) -0.6600(4) -0.07140(9) 0.0357(12) Uani 1 1 d . . .
H27A H 2.1574 -0.6573 -0.0780 0.043 Uiso 1 1 calc R . .
C28 C 2.0923(3) -0.6590(4) -0.04515(9) 0.0288(11) Uani 1 1 d . . .
H28A H 2.1361 -0.6560 -0.0338 0.035 Uiso 1 1 calc R . .
C29 C 1.9587(2) -0.6690(3) -0.05118(8) 0.0222(9) Uani 1 1 d . . .
H29A H 1.9074 -0.6735 -0.0440 0.027 Uiso 1 1 calc R . .
C30 C 1.7738(2) -0.6745(3) -0.10438(7) 0.0191(9) Uani 1 1 d . . .
C31 C 1.6898(2) -0.6751(3) -0.10462(7) 0.0183(9) Uani 1 1 d . . .
C32 C 1.6432(3) -0.6795(3) -0.08227(8) 0.0252(10) Uani 1 1 d . . .
H32A H 1.6671 -0.6850 -0.0658 0.030 Uiso 1 1 calc R . .
C33 C 1.5631(3) -0.6759(3) -0.08447(8) 0.0248(10) Uani 1 1 d . . .
H33A H 1.5308 -0.6767 -0.0695 0.030 Uiso 1 1 calc R . .
C34 C 1.5297(3) -0.6712(3) -0.10894(8) 0.0234(9) Uani 1 1 d . . .
H34A H 1.4741 -0.6687 -0.1103 0.028 Uiso 1 1 calc R . .
C35 C 1.6514(2) -0.6701(3) -0.12869(7) 0.0169(8) Uani 1 1 d . . .
C36 C 1.6973(2) -0.6635(3) -0.15241(8) 0.0176(9) Uani 1 1 d . . .
C37 C 1.3518(2) -0.1323(3) -0.15632(8) 0.0212(9) Uani 1 1 d . . .
C38 C 1.3755(3) -0.0349(3) -0.15524(9) 0.0309(11) Uani 1 1 d . . .
H38A H 1.4298 -0.0196 -0.1536 0.037 Uiso 1 1 calc R . .
C39 C 1.3209(3) 0.0402(4) -0.15649(11) 0.0390(13) Uani 1 1 d . . .
H39A H 1.3375 0.1069 -0.1564 0.047 Uiso 1 1 calc R . .
C40 C 1.2420(3) 0.0174(4) -0.15788(10) 0.0345(11) Uani 1 1 d . . .
H40A H 1.2042 0.0689 -0.1581 0.041 Uiso 1 1 calc R . .
C41 C 1.2169(2) -0.0802(3) -0.15889(8) 0.0236(10) Uani 1 1 d . . .
C42 C 1.2728(2) -0.1548(3) -0.15844(8) 0.0227(10) Uani 1 1 d . . .
H42A H 1.2566 -0.2215 -0.1596 0.027 Uiso 1 1 calc R . .
C43 C 1.4103(2) -0.2143(3) -0.15588(7) 0.0217(9) Uani 1 1 d . . .
C44 C 1.1319(3) -0.1066(3) -0.15977(8) 0.0241(10) Uani 1 1 d . . .
C45 C 1.4781(2) -0.5155(3) -0.24411(8) 0.0244(10) Uani 1 1 d . . .
C46 C 1.4727(3) -0.4376(3) -0.26122(8) 0.0240(9) Uani 1 1 d . . .
H46A H 1.4650 -0.3727 -0.2549 0.029 Uiso 1 1 calc R . .
C47 C 1.4785(2) -0.4537(3) -0.28744(8) 0.0221(9) Uani 1 1 d . . .
C48 C 1.4872(3) -0.5484(4) -0.29638(9) 0.0297(11) Uani 1 1 d . . .
H48A H 1.4899 -0.5602 -0.3144 0.036 Uiso 1 1 calc R . .
C49 C 1.4921(3) -0.6268(4) -0.27942(10) 0.0355(12) Uani 1 1 d . . .
H49A H 1.4975 -0.6919 -0.2858 0.043 Uiso 1 1 calc R . .
C50 C 1.4891(3) -0.6105(4) -0.25315(9) 0.0323(11) Uani 1 1 d . . .
H50A H 1.4945 -0.6638 -0.2414 0.039 Uiso 1 1 calc R . .
C51 C 1.4758(3) -0.4950(4) -0.21575(8) 0.0255(10) Uani 1 1 d . . .
C52 C 1.4770(2) -0.3664(4) -0.30560(8) 0.0236(10) Uani 1 1 d . . .
C53 C 2.3649(2) -0.4065(3) 0.01493(7) 0.0190(9) Uani 1 1 d . . .
C54 C 2.3900(2) -0.5037(3) 0.01598(7) 0.0202(9) Uani 1 1 d . . .
H54A H 2.4443 -0.5179 0.0179 0.024 Uiso 1 1 calc R . .
C55 C 2.3365(3) -0.5797(3) 0.01420(8) 0.0257(10) Uani 1 1 d . . .
H55A H 2.3543 -0.6459 0.0151 0.031 Uiso 1 1 calc R . .
C56 C 2.2569(2) -0.5605(3) 0.01108(8) 0.0208(9) Uani 1 1 d . . .
H56A H 2.2204 -0.6133 0.0101 0.025 Uiso 1 1 calc R . .
C57 C 2.2306(2) -0.4641(3) 0.00937(7) 0.0193(9) Uani 1 1 d . . .
C58 C 2.2850(2) -0.3877(3) 0.01169(7) 0.0193(9) Uani 1 1 d . . .
H58A H 2.2672 -0.3215 0.0111 0.023 Uiso 1 1 calc R . .
C59 C 2.4216(2) -0.3208(3) 0.01637(7) 0.0208(9) Uani 1 1 d . . .
C60 C 2.1466(2) -0.4403(3) 0.00393(7) 0.0202(9) Uani 1 1 d . . .
O1W O 2.2271(2) -0.2440(3) -0.03676(7) 0.0473(10) Uani 1 1 d . . .
O2W O 2.6155(2) -0.4092(3) 0.05186(7) 0.0588(11) Uani 1 1 d . . .
O3W O 1.2843(3) -0.3980(4) -0.23204(9) 0.0756(14) Uani 1 1 d . . .
O4W O 1.1904(3) -0.2374(5) -0.22041(12) 0.108(2) Uani 1 1 d . . .
O5W O 1.2852(4) -0.0783(5) -0.23619(12) 0.130(3) Uani 1 1 d . . .
O6W O 2.1737(4) 0.0998(4) -0.05824(10) 0.106(2) Uani 1 1 d . . .
O7W O 2.1877(3) -0.1502(5) -0.09880(9) 0.101(2) Uani 1 1 d . . .
O8W O 2.2839(3) -0.3219(4) -0.10732(8) 0.0740(14) Uani 1 1 d . . .
H1WB H 2.1948 -0.2058 -0.0442 0.089 Uiso 1 1 d R . .
H4WB H 1.1626 -0.2712 -0.2307 0.089 Uiso 1 1 d R . .
H4WA H 1.2157 -0.1912 -0.2277 0.089 Uiso 1 1 d R . .
H1WA H 2.1975 -0.2704 -0.0255 0.089 Uiso 1 1 d R . .
H3WB H 1.2490 -0.3667 -0.2238 0.089 Uiso 1 1 d R . .
H3WA H 1.3221 -0.3724 -0.2237 0.089 Uiso 1 1 d R . .
H5WB H 1.2932 -0.0843 -0.2201 0.089 Uiso 1 1 d R . .
H2WB H 2.5924 -0.4547 0.0436 0.089 Uiso 1 1 d R . .
H5WA H 1.2680 -0.0207 -0.2332 0.089 Uiso 1 1 d R . .
H2WA H 2.5933 -0.3582 0.0457 0.089 Uiso 1 1 d R . .
H6WA H 2.1304 0.1178 -0.0516 0.089 Uiso 1 1 d R . .
H6WB H 2.1827 0.1222 -0.0732 0.089 Uiso 1 1 d R . .
H8WA H 2.3050 -0.3206 -0.1222 0.089 Uiso 1 1 d R . .
H7WA H 2.1906 -0.2112 -0.0953 0.089 Uiso 1 1 d R . .
H7WB H 2.1545 -0.1397 -0.0869 0.089 Uiso 1 1 d R . .
H8WB H 2.2997 -0.3809 -0.1055 0.089 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.01520(16) 0.01995(17) 0.02011(15) -0.00032(12) -0.00252(11) 0.00117(12)
Cd2 0.01520(16) 0.02082(17) 0.02091(15) -0.00115(12) -0.00171(11) 0.00178(12)
Cd3 0.01244(15) 0.02375(18) 0.01964(15) -0.00119(12) -0.00273(11) 0.00165(12)
N1 0.0197(19) 0.021(2) 0.0218(17) 0.0011(15) -0.0040(14) -0.0014(15)
N2 0.0160(18) 0.0172(19) 0.0261(18) -0.0014(15) 0.0000(14) 0.0001(14)
N3 0.0197(19) 0.020(2) 0.0222(17) 0.0006(14) -0.0048(14) 0.0003(15)
N4 0.0156(18) 0.0169(19) 0.0234(17) -0.0014(14) -0.0021(14) 0.0021(14)
N5 0.0199(19) 0.023(2) 0.0220(17) 0.0026(15) -0.0038(14) -0.0005(15)
N6 0.0171(18) 0.023(2) 0.0199(16) -0.0032(15) -0.0011(13) -0.0014(15)
N7 0.0183(19) 0.024(2) 0.0218(17) -0.0024(15) -0.0052(14) 0.0027(15)
N8 0.0149(18) 0.023(2) 0.0189(16) 0.0006(14) -0.0006(13) -0.0008(14)
N9 0.021(2) 0.026(2) 0.0210(17) -0.0027(15) -0.0052(14) 0.0032(15)
N10 0.0179(19) 0.029(2) 0.0206(17) -0.0037(15) -0.0017(14) 0.0022(15)
O1 0.0119(16) 0.0273(18) 0.0397(18) 0.0058(14) -0.0005(12) 0.0014(12)
O2 0.0188(17) 0.0230(19) 0.054(2) -0.0058(16) 0.0007(15) 0.0017(14)
O3 0.0173(16) 0.0307(19) 0.0386(17) 0.0038(15) -0.0070(13) -0.0072(14)
O4 0.0172(17) 0.035(2) 0.061(2) -0.0090(18) 0.0033(15) 0.0008(15)
O5 0.039(2) 0.042(2) 0.0229(16) -0.0033(15) -0.0073(14) 0.0097(17)
O6 0.037(2) 0.031(2) 0.0287(17) 0.0069(14) -0.0117(14) -0.0020(15)
O7 0.051(2) 0.025(2) 0.0267(17) 0.0030(14) -0.0029(15) 0.0001(16)
O8 0.0241(18) 0.061(3) 0.0186(16) 0.0066(15) -0.0003(12) 0.0013(16)
O9 0.0186(16) 0.0212(17) 0.0360(17) 0.0010(14) 0.0009(12) -0.0046(13)
O10 0.0125(16) 0.040(2) 0.047(2) -0.0063(16) 0.0000(13) -0.0027(14)
O11 0.0147(15) 0.0271(19) 0.0330(16) 0.0031(14) -0.0044(12) 0.0037(13)
O12 0.0164(16) 0.0269(18) 0.0369(17) -0.0044(14) 0.0003(13) -0.0060(13)
C1 0.023(2) 0.031(3) 0.023(2) 0.0002(19) -0.0039(17) 0.0000(19)
C2 0.026(2) 0.034(3) 0.021(2) 0.0031(19) 0.0013(18) -0.002(2)
C3 0.018(2) 0.026(2) 0.026(2) -0.0032(19) 0.0033(17) -0.0013(18)
C4 0.019(2) 0.016(2) 0.021(2) -0.0014(17) -0.0017(16) 0.0000(17)
C5 0.015(2) 0.014(2) 0.026(2) -0.0026(17) -0.0009(16) -0.0004(16)
C6 0.022(2) 0.020(2) 0.0185(19) -0.0032(17) -0.0035(16) 0.0012(18)
C7 0.019(2) 0.020(2) 0.024(2) -0.0014(17) -0.0028(17) -0.0007(18)
C8 0.026(3) 0.041(3) 0.024(2) -0.004(2) 0.0007(18) 0.005(2)
C9 0.017(2) 0.058(4) 0.031(2) -0.003(2) 0.0021(19) 0.003(2)
C10 0.016(2) 0.048(3) 0.028(2) -0.006(2) -0.0014(18) -0.001(2)
C11 0.018(2) 0.026(3) 0.025(2) -0.0012(18) -0.0016(17) -0.0009(18)
C12 0.022(2) 0.017(2) 0.023(2) 0.0013(17) -0.0029(17) -0.0021(18)
C13 0.020(2) 0.018(2) 0.021(2) -0.0001(17) -0.0026(16) -0.0007(17)
C14 0.024(2) 0.028(3) 0.024(2) 0.0012(19) -0.0036(17) -0.0044(19)
C15 0.027(3) 0.033(3) 0.026(2) 0.001(2) 0.0040(18) -0.005(2)
C16 0.018(2) 0.033(3) 0.028(2) -0.001(2) 0.0010(17) -0.0068(19)
C17 0.016(2) 0.015(2) 0.023(2) -0.0020(17) 0.0008(16) -0.0005(16)
C18 0.020(2) 0.015(2) 0.0185(19) -0.0018(17) -0.0004(16) -0.0028(17)
C19 0.028(2) 0.031(3) 0.019(2) 0.0025(18) -0.0046(17) -0.001(2)
C20 0.025(2) 0.036(3) 0.019(2) 0.0043(19) 0.0027(17) 0.001(2)
C21 0.017(2) 0.024(3) 0.024(2) -0.0009(18) 0.0020(16) -0.0002(17)
C22 0.018(2) 0.016(2) 0.0202(19) 0.0023(17) -0.0023(16) 0.0027(16)
C23 0.018(2) 0.014(2) 0.025(2) -0.0014(17) -0.0035(16) 0.0020(16)
C24 0.020(2) 0.021(2) 0.020(2) -0.0023(17) -0.0053(16) 0.0018(18)
C25 0.018(2) 0.018(2) 0.025(2) -0.0017(17) -0.0027(17) 0.0021(17)
C26 0.027(3) 0.048(3) 0.022(2) -0.003(2) 0.0022(19) -0.001(2)
C27 0.018(2) 0.059(4) 0.031(2) -0.010(2) 0.0004(19) 0.001(2)
C28 0.017(2) 0.039(3) 0.030(2) -0.006(2) -0.0044(18) 0.004(2)
C29 0.017(2) 0.026(3) 0.024(2) -0.0015(18) -0.0027(17) 0.0015(18)
C30 0.019(2) 0.018(2) 0.0200(19) -0.0018(17) -0.0022(16) 0.0004(17)
C31 0.018(2) 0.017(2) 0.020(2) -0.0013(17) 0.0003(16) 0.0016(17)
C32 0.027(2) 0.031(3) 0.018(2) -0.0030(19) -0.0016(17) 0.004(2)
C33 0.024(2) 0.031(3) 0.019(2) -0.0033(19) 0.0024(17) 0.003(2)
C34 0.016(2) 0.027(3) 0.027(2) 0.0017(19) 0.0010(17) 0.0054(18)
C35 0.014(2) 0.013(2) 0.023(2) -0.0008(17) 0.0000(16) 0.0029(16)
C36 0.021(2) 0.010(2) 0.022(2) 0.0004(16) -0.0031(16) 0.0017(16)
C37 0.017(2) 0.020(2) 0.026(2) -0.0030(18) 0.0004(17) 0.0020(18)
C38 0.020(2) 0.030(3) 0.043(3) -0.009(2) 0.0009(19) -0.001(2)
C39 0.024(3) 0.021(3) 0.072(4) -0.011(3) 0.005(2) -0.001(2)
C40 0.021(2) 0.022(3) 0.061(3) -0.009(2) -0.001(2) 0.005(2)
C41 0.018(2) 0.023(3) 0.030(2) -0.0040(19) 0.0012(17) 0.0001(18)
C42 0.019(2) 0.021(2) 0.028(2) -0.0023(18) -0.0001(17) -0.0025(18)
C43 0.018(2) 0.030(3) 0.0173(19) -0.0022(18) 0.0021(16) -0.0001(19)
C44 0.018(2) 0.025(3) 0.029(2) 0.0050(19) -0.0001(18) 0.0016(19)
C45 0.023(2) 0.028(3) 0.022(2) 0.0030(18) -0.0038(17) -0.0008(19)
C46 0.027(2) 0.021(2) 0.023(2) -0.0019(18) -0.0025(18) 0.0019(19)
C47 0.018(2) 0.024(3) 0.025(2) 0.0043(18) -0.0046(16) -0.0025(18)
C48 0.033(3) 0.032(3) 0.024(2) -0.004(2) 0.0028(18) -0.007(2)
C49 0.047(3) 0.023(3) 0.036(3) -0.003(2) 0.004(2) -0.004(2)
C50 0.043(3) 0.025(3) 0.029(2) 0.006(2) -0.003(2) -0.001(2)
C51 0.027(2) 0.030(3) 0.019(2) 0.0037(19) -0.0045(17) -0.007(2)
C52 0.012(2) 0.036(3) 0.023(2) 0.0062(19) 0.0014(16) 0.0011(19)
C53 0.016(2) 0.025(2) 0.0160(18) -0.0008(17) 0.0019(15) 0.0013(18)
C54 0.011(2) 0.025(3) 0.024(2) 0.0021(18) -0.0027(15) 0.0020(17)
C55 0.026(2) 0.019(3) 0.032(2) 0.0032(19) 0.0002(18) 0.0038(19)
C56 0.017(2) 0.020(2) 0.026(2) 0.0017(17) -0.0007(16) -0.0035(17)
C57 0.014(2) 0.025(2) 0.0197(19) -0.0004(17) 0.0014(15) 0.0004(17)
C58 0.016(2) 0.021(2) 0.020(2) -0.0004(17) -0.0022(16) 0.0003(17)
C59 0.018(2) 0.031(3) 0.0133(18) 0.0009(17) 0.0017(15) -0.0040(19)
C60 0.016(2) 0.031(3) 0.0136(18) -0.0062(18) 0.0012(15) -0.0016(19)
O1W 0.039(2) 0.055(3) 0.048(2) 0.0061(19) 0.0075(16) -0.0094(18)
O2W 0.058(3) 0.070(3) 0.048(2) 0.006(2) 0.0005(19) 0.007(2)
O3W 0.065(3) 0.087(4) 0.075(3) -0.021(3) -0.017(2) 0.017(3)
O4W 0.100(4) 0.104(5) 0.122(5) -0.010(4) 0.017(4) 0.025(4)
O5W 0.187(7) 0.106(5) 0.098(5) 0.005(4) 0.018(4) 0.044(5)
O6W 0.170(6) 0.077(4) 0.070(3) 0.018(3) -0.017(4) -0.035(4)
O7W 0.090(4) 0.157(6) 0.056(3) 0.006(3) 0.019(3) 0.028(4)
O8W 0.085(4) 0.088(4) 0.050(3) -0.002(2) 0.008(2) -0.024(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O7 2.225(3) 3_844 ?
Cd1 O4 2.257(3) . ?
Cd1 O6 2.286(3) . ?
Cd1 N4 2.311(3) . ?
Cd1 N3 2.358(3) . ?
Cd2 O2 2.206(3) . ?
Cd2 O5 2.230(3) . ?
Cd2 N2 2.278(3) . ?
Cd2 O3 2.286(3) . ?
Cd2 N1 2.320(3) . ?
Cd3 O9 2.244(3) 4_445 ?
Cd3 O11 2.280(3) . ?
Cd3 N9 2.310(3) . ?
Cd3 N10 2.315(3) 5_945 ?
Cd3 O12 2.404(3) 5_945 ?
N1 C1 1.333(5) . ?
N1 C18 1.352(5) . ?
N2 C16 1.332(5) . ?
N2 C17 1.347(5) . ?
N3 C19 1.331(5) . ?
N3 C36 1.356(5) . ?
N4 C34 1.330(5) . ?
N4 C35 1.348(5) . ?
N5 C6 1.321(5) . ?
N5 C12 1.371(5) . ?
N6 C6 1.371(5) . ?
N6 C5 1.377(5) . ?
N6 H6A 0.8800 . ?
N7 C24 1.318(5) . ?
N7 C30 1.378(5) . ?
N8 C24 1.370(5) . ?
N8 C23 1.378(5) . ?
N8 H8B 0.8800 . ?
N9 C11 1.333(5) . ?
N9 C10 1.342(5) . ?
N10 C28 1.332(5) . ?
N10 C29 1.340(5) . ?
N10 Cd3 2.315(3) 5_945 ?
O1 C43 1.253(5) . ?
O2 C43 1.272(5) . ?
O3 C44 1.261(5) 8_855 ?
O4 C44 1.256(5) 8_855 ?
O5 C51 1.268(6) . ?
O6 C51 1.253(5) . ?
O7 C52 1.254(6) . ?
O7 Cd1 2.225(3) 3_854 ?
O8 C52 1.255(5) . ?
O9 C59 1.257(5) . ?
O9 Cd3 2.244(3) 4_545 ?
O10 C59 1.252(5) . ?
O11 C60 1.268(5) . ?
O12 C60 1.259(5) . ?
O12 Cd3 2.404(3) 5_945 ?
C1 C2 1.388(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.371(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.407(6) . ?
C3 H3A 0.9500 . ?
C4 C18 1.413(6) . ?
C4 C5 1.428(5) . ?
C5 C12 1.376(6) . ?
C6 C7 1.462(6) . ?
C7 C8 1.385(6) . ?
C7 C11 1.394(6) . ?
C8 C9 1.385(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.376(6) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.428(6) . ?
C13 C14 1.405(6) . ?
C13 C17 1.407(5) . ?
C14 C15 1.371(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.396(6) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.471(5) . ?
C19 C20 1.397(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.367(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.405(6) . ?
C21 H21A 0.9500 . ?
C22 C36 1.413(5) . ?
C22 C23 1.431(5) . ?
C23 C30 1.387(6) . ?
C24 C25 1.473(5) . ?
C25 C29 1.388(6) . ?
C25 C26 1.395(6) . ?
C26 C27 1.377(6) . ?
C26 H26A 0.9500 . ?
C27 C28 1.380(6) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C31 1.429(6) . ?
C31 C32 1.406(6) . ?
C31 C35 1.411(5) . ?
C32 C33 1.368(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.392(6) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.460(5) . ?
C37 C42 1.384(6) . ?
C37 C38 1.386(6) . ?
C37 C43 1.494(6) . ?
C38 C39 1.382(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.380(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.395(6) . ?
C40 H40A 0.9500 . ?
C41 C42 1.390(6) . ?
C41 C44 1.490(6) . ?
C42 H42A 0.9500 . ?
C44 O4 1.256(5) 8_865 ?
C44 O3 1.261(5) 8_865 ?
C45 C46 1.385(6) . ?
C45 C50 1.388(7) . ?
C45 C51 1.498(6) . ?
C46 C47 1.382(6) . ?
C46 H46A 0.9500 . ?
C47 C48 1.378(6) . ?
C47 C52 1.515(6) . ?
C48 C49 1.385(7) . ?
C48 H48A 0.9500 . ?
C49 C50 1.382(7) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C53 C54 1.390(6) . ?
C53 C58 1.393(6) . ?
C53 C59 1.514(6) . ?
C54 C55 1.380(6) . ?
C54 H54A 0.9500 . ?
C55 C56 1.390(6) . ?
C55 H55A 0.9500 . ?
C56 C57 1.387(6) . ?
C56 H56A 0.9500 . ?
C57 C58 1.396(6) . ?
C57 C60 1.493(5) . ?
C58 H58A 0.9500 . ?
O1W H1WB 0.8501 . ?
O1W H1WA 0.8499 . ?
O2W H2WB 0.8498 . ?
O2W H2WA 0.8500 . ?
O3W H3WB 0.8501 . ?
O3W H3WA 0.8501 . ?
O4W H4WB 0.8499 . ?
O4W H4WA 0.8499 . ?
O5W H5WB 0.8500 . ?
O5W H5WA 0.8502 . ?
O6W H6WA 0.8500 . ?
O6W H6WB 0.8496 . ?
O7W H7WA 0.8500 . ?
O7W H7WB 0.8501 . ?
O8W H8WA 0.8497 . ?
O8W H8WB 0.8499 . ?

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
O7 Cd1 O4 91.32(12) 3_844 . ?
O7 Cd1 O6 87.80(12) 3_844 . ?
O4 Cd1 O6 91.46(12) . . ?
O7 Cd1 N4 137.81(12) 3_844 . ?
O4 Cd1 N4 108.47(12) . . ?
O6 Cd1 N4 127.04(12) . . ?
O7 Cd1 N3 91.03(12) 3_844 . ?
O4 Cd1 N3 176.51(13) . . ?
O6 Cd1 N3 86.05(11) . . ?
N4 Cd1 N3 71.30(11) . . ?
O2 Cd2 O5 97.26(12) . . ?
O2 Cd2 N2 97.75(12) . . ?
O5 Cd2 N2 164.28(12) . . ?
O2 Cd2 O3 97.55(12) . . ?
O5 Cd2 O3 99.21(12) . . ?
N2 Cd2 O3 83.43(11) . . ?
O2 Cd2 N1 135.33(12) . . ?
O5 Cd2 N1 92.62(12) . . ?
N2 Cd2 N1 73.33(12) . . ?
O3 Cd2 N1 123.69(12) . . ?
O9 Cd3 O11 141.76(11) 4_445 . ?
O9 Cd3 N9 95.41(11) 4_445 . ?
O11 Cd3 N9 90.12(11) . . ?
O9 Cd3 N10 89.08(11) 4_445 5_945 ?
O11 Cd3 N10 89.41(11) . 5_945 ?
N9 Cd3 N10 173.30(13) . 5_945 ?
O9 Cd3 O12 86.70(10) 4_445 5_945 ?
O11 Cd3 O12 131.39(10) . 5_945 ?
N9 Cd3 O12 87.80(12) . 5_945 ?
N10 Cd3 O12 87.50(11) 5_945 5_945 ?
C1 N1 C18 119.2(4) . . ?
C1 N1 Cd2 126.2(3) . . ?
C18 N1 Cd2 114.3(3) . . ?
C16 N2 C17 119.8(4) . . ?
C16 N2 Cd2 124.6(3) . . ?
C17 N2 Cd2 115.6(3) . . ?
C19 N3 C36 119.2(4) . . ?
C19 N3 Cd1 125.1(3) . . ?
C36 N3 Cd1 115.4(3) . . ?
C34 N4 C35 119.1(3) . . ?
C34 N4 Cd1 124.1(3) . . ?
C35 N4 Cd1 116.6(3) . . ?
C6 N5 C12 104.4(3) . . ?
C6 N6 C5 105.8(3) . . ?
C6 N6 H6A 127.1 . . ?
C5 N6 H6A 127.1 . . ?
C24 N7 C30 104.5(3) . . ?
C24 N8 C23 106.0(3) . . ?
C24 N8 H8B 127.0 . . ?
C23 N8 H8B 127.0 . . ?
C11 N9 C10 117.4(4) . . ?
C11 N9 Cd3 115.9(3) . . ?
C10 N9 Cd3 125.3(3) . . ?
C28 N10 C29 118.7(4) . . ?
C28 N10 Cd3 119.7(3) . 5_945 ?
C29 N10 Cd3 121.3(3) . 5_945 ?
C43 O2 Cd2 108.6(3) . . ?
C44 O3 Cd2 137.0(3) 8_855 . ?
C44 O4 Cd1 103.4(3) 8_855 . ?
C51 O5 Cd2 104.2(3) . . ?
C51 O6 Cd1 157.2(3) . . ?
C52 O7 Cd1 104.7(3) . 3_854 ?
C59 O9 Cd3 102.8(3) . 4_545 ?
C60 O11 Cd3 102.7(2) . . ?
C60 O12 Cd3 174.5(3) . 5_945 ?
N1 C1 C2 122.9(4) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3A 120.2 . . ?
C4 C3 H3A 120.2 . . ?
C3 C4 C18 118.0(4) . . ?
C3 C4 C5 125.8(4) . . ?
C18 C4 C5 116.2(3) . . ?
C12 C5 N6 105.9(3) . . ?
C12 C5 C4 123.4(4) . . ?
N6 C5 C4 130.7(4) . . ?
N5 C6 N6 112.9(3) . . ?
N5 C6 C7 122.9(4) . . ?
N6 C6 C7 124.2(4) . . ?
C8 C7 C11 118.1(4) . . ?
C8 C7 C6 124.4(4) . . ?
C11 C7 C6 117.3(4) . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 H8A 120.6 . . ?
C7 C8 H8A 120.6 . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
N9 C10 C9 123.3(4) . . ?
N9 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?
N9 C11 C7 123.4(4) . . ?
N9 C11 H11A 118.3 . . ?
C7 C11 H11A 118.3 . . ?
N5 C12 C5 111.0(4) . . ?
N5 C12 C13 127.4(4) . . ?
C5 C12 C13 121.6(4) . . ?
C14 C13 C17 118.6(4) . . ?
C14 C13 C12 124.0(4) . . ?
C17 C13 C12 117.4(4) . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 118.7(4) . . ?
C14 C15 H15A 120.6 . . ?
C16 C15 H15A 120.6 . . ?
N2 C16 C15 122.5(4) . . ?
N2 C16 H16A 118.7 . . ?
C15 C16 H16A 118.7 . . ?
N2 C17 C13 121.0(4) . . ?
N2 C17 C18 118.5(3) . . ?
C13 C17 C18 120.5(4) . . ?
N1 C18 C4 121.3(4) . . ?
N1 C18 C17 117.8(4) . . ?
C4 C18 C17 120.8(3) . . ?
N3 C19 C20 122.4(4) . . ?
N3 C19 H19A 118.8 . . ?
C20 C19 H19A 118.8 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C20 C21 C22 119.4(4) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C21 C22 C36 118.1(4) . . ?
C21 C22 C23 125.5(4) . . ?
C36 C22 C23 116.3(4) . . ?
N8 C23 C30 105.7(3) . . ?
N8 C23 C22 131.2(4) . . ?
C30 C23 C22 123.0(4) . . ?
N7 C24 N8 113.3(3) . . ?
N7 C24 C25 123.1(4) . . ?
N8 C24 C25 123.6(4) . . ?
C29 C25 C26 117.9(4) . . ?
C29 C25 C24 118.0(4) . . ?
C26 C25 C24 124.0(4) . . ?
C27 C26 C25 118.9(4) . . ?
C27 C26 H26A 120.6 . . ?
C25 C26 H26A 120.6 . . ?
C26 C27 C28 119.5(4) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
N10 C28 C27 122.2(4) . . ?
N10 C28 H28A 118.9 . . ?
C27 C28 H28A 118.9 . . ?
N10 C29 C25 122.8(4) . . ?
N10 C29 H29A 118.6 . . ?
C25 C29 H29A 118.6 . . ?
N7 C30 C23 110.5(4) . . ?
N7 C30 C31 128.4(4) . . ?
C23 C30 C31 121.1(4) . . ?
C32 C31 C35 118.1(4) . . ?
C32 C31 C30 123.8(4) . . ?
C35 C31 C30 118.1(4) . . ?
C33 C32 C31 119.4(4) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.3 . . ?
C32 C33 C34 118.9(4) . . ?
C32 C33 H33A 120.5 . . ?
C34 C33 H33A 120.5 . . ?
N4 C34 C33 122.9(4) . . ?
N4 C34 H34A 118.5 . . ?
C33 C34 H34A 118.5 . . ?
N4 C35 C31 121.4(4) . . ?
N4 C35 C36 118.4(3) . . ?
C31 C35 C36 120.1(4) . . ?
N3 C36 C22 121.4(4) . . ?
N3 C36 C35 117.2(4) . . ?
C22 C36 C35 121.4(4) . . ?
C42 C37 C38 119.8(4) . . ?
C42 C37 C43 118.9(4) . . ?
C38 C37 C43 121.2(4) . . ?
C39 C38 C37 120.6(4) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C40 C39 C38 119.4(5) . . ?
C40 C39 H39A 120.3 . . ?
C38 C39 H39A 120.3 . . ?
C39 C40 C41 120.9(4) . . ?
C39 C40 H40A 119.6 . . ?
C41 C40 H40A 119.6 . . ?
C42 C41 C40 119.0(4) . . ?
C42 C41 C44 119.2(4) . . ?
C40 C41 C44 121.8(4) . . ?
C37 C42 C41 120.3(4) . . ?
C37 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
O1 C43 O2 122.8(4) . . ?
O1 C43 C37 120.7(4) . . ?
O2 C43 C37 116.5(4) . . ?
O4 C44 O3 121.8(4) 8_865 8_865 ?
O4 C44 C41 119.1(4) 8_865 . ?
O3 C44 C41 119.1(4) 8_865 . ?
C46 C45 C50 120.3(4) . . ?
C46 C45 C51 119.1(4) . . ?
C50 C45 C51 120.5(4) . . ?
C47 C46 C45 120.4(4) . . ?
C47 C46 H46A 119.8 . . ?
C45 C46 H46A 119.8 . . ?
C48 C47 C46 119.2(4) . . ?
C48 C47 C52 121.7(4) . . ?
C46 C47 C52 119.2(4) . . ?
C47 C48 C49 120.8(4) . . ?
C47 C48 H48A 119.6 . . ?
C49 C48 H48A 119.6 . . ?
C50 C49 C48 120.1(5) . . ?
C50 C49 H49A 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C49 C50 C45 119.2(4) . . ?
C49 C50 H50A 120.4 . . ?
C45 C50 H50A 120.4 . . ?
O6 C51 O5 123.0(4) . . ?
O6 C51 C45 118.9(4) . . ?
O5 C51 C45 118.0(4) . . ?
O7 C52 O8 123.1(4) . . ?
O7 C52 C47 116.7(4) . . ?
O8 C52 C47 120.3(4) . . ?
C54 C53 C58 118.6(4) . . ?
C54 C53 C59 122.3(4) . . ?
C58 C53 C59 119.1(4) . . ?
C55 C54 C53 120.5(4) . . ?
C55 C54 H54A 119.7 . . ?
C53 C54 H54A 119.7 . . ?
C54 C55 C56 120.6(4) . . ?
C54 C55 H55A 119.7 . . ?
C56 C55 H55A 119.7 . . ?
C57 C56 C55 120.0(4) . . ?
C57 C56 H56A 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C56 C57 C58 119.0(4) . . ?
C56 C57 C60 121.7(4) . . ?
C58 C57 C60 119.3(4) . . ?
C53 C58 C57 121.3(4) . . ?
C53 C58 H58A 119.3 . . ?
C57 C58 H58A 119.3 . . ?
O10 C59 O9 122.8(4) . . ?
O10 C59 C53 120.4(4) . . ?
O9 C59 C53 116.8(4) . . ?
O12 C60 O11 120.9(4) . . ?
O12 C60 C57 121.1(4) . . ?
O11 C60 C57 118.0(4) . . ?
H1WB O1W H1WA 100.8 . . ?
H2WB O2W H2WA 101.5 . . ?
H3WB O3W H3WA 94.2 . . ?
H4WB O4W H4WA 113.6 . . ?
H5WB O5W H5WA 87.9 . . ?
H6WA O6W H6WB 115.1 . . ?
H7WA O7W H7WB 92.8 . . ?
H8WA O8W H8WB 89.2 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.03
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.679
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.156