# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350

_publ_contact_author_name        'Prof. Dun-Ru, Zhu'
_publ_contact_author_address     
;
College of Chemistry and Chemical Engineering
State Key Laboratory of Materials-oriented Chemical Engineering
Nanjing University of Technology
Nanjing, Jiangsu 210009
P.R. China
;
_publ_contact_author_email       zhudr@njut.edu.cn
_publ_contact_author_fax         86-25-83172261
_publ_contact_author_phone       86-25-83587717
#============================================================================
_publ_section_title              
;
An unprecedented 3D/3D hetero-interpenetrated MOF built from two different nodes, chemical composition,
and topology of networks
;
loop_
_publ_author_name
_publ_author_address
'Weiwei Bao'
; College of Chemistry and Chemical Engineering
State Key Laboratory of Materials-oriented Chemical Engineering
Nanjing University of Technology
Nanjing, Jiangsu 210009
P. R. China
;
'Yan Xu' ''
'Xiaolan Liu' ''
'Xuan Shen' ''
'Dunru Zhu Heng Xu' ''
#============================================================================
data_zdr3
_database_code_depnum_ccdc_archive 'CCDC 728873'
#TrackingRef '- CCDC 728873-update.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C64 H48 Cd3 O24), C32 H24 Cd O12, 6(C2 H8 N), 18(H2 O), 7(C2 H7 N), 5(C3 H7 N O) '
_chemical_formula_sum            'C201 H288 Cd7 N18 O83'
_chemical_formula_weight         5071.39

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I-42d
_symmetry_space_group_name_Hall  'I -4 2bw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x+1/2, y, -z+3/4'
'x+1/2, -y, -z+3/4'
'-y+1/2, -x, z+3/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1, y+1/2, -z+5/4'
'x+1, -y+1/2, -z+5/4'
'-y+1, -x+1/2, z+5/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   22.180(3)
_cell_length_b                   22.180(3)
_cell_length_c                   43.666(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     21481(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    3942
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      24.87

_exptl_crystal_description       Octahedron
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8712
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9077
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57376
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10563
_reflns_number_gt                9437
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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^)+(0.08P)^2^+1.99P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_number_reflns         10563
_refine_ls_number_parameters     637
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0514
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_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
C1 C 0.6313(3) 0.0563(3) 0.37335(12) 0.0388(12) Uani 1 1 d . . .
C2 C 0.6292(3) 0.0202(3) 0.34468(12) 0.0395(13) Uani 1 1 d . . .
C3 C 0.5781(3) 0.0149(3) 0.32648(13) 0.0396(13) Uani 1 1 d . . .
H3 H 0.5437 0.0372 0.3311 0.047 Uiso 1 1 calc R . .
C4 C 0.5783(3) -0.0237(2) 0.30141(13) 0.0367(12) Uani 1 1 d . . .
H4 H 0.5441 -0.0273 0.2892 0.044 Uiso 1 1 calc R . .
C5 C 0.6297(2) -0.0570(2) 0.29453(14) 0.0402(13) Uani 1 1 d . . .
C6 C 0.6808(3) -0.0516(3) 0.31273(12) 0.0354(13) Uani 1 1 d . . .
C7 C 0.6806(3) -0.0130(2) 0.33780(13) 0.0359(12) Uani 1 1 d . . .
H7 H 0.7148 -0.0095 0.3500 0.043 Uiso 1 1 calc R . .
C8 C 0.6279(3) -0.1025(2) 0.26901(13) 0.0371(12) Uani 1 1 d . . .
C9 C 0.6023(3) -0.1585(3) 0.27381(14) 0.0375(13) Uani 1 1 d . . .
H9 H 0.5853 -0.1683 0.2926 0.045 Uiso 1 1 calc R . .
C10 C 0.6024(3) -0.2004(3) 0.24959(13) 0.0400(13) Uani 1 1 d . . .
H10 H 0.5861 -0.2385 0.2527 0.048 Uiso 1 1 calc R . .
C11 C 0.6262(3) -0.1860(2) 0.22134(12) 0.0352(11) Uani 1 1 d . . .
C12 C 0.6519(3) -0.1309(3) 0.21736(15) 0.0510(16) Uani 1 1 d . . .
H12 H 0.6686 -0.1214 0.1984 0.061 Uiso 1 1 calc R . .
C13 C 0.6542(3) -0.0881(3) 0.24079(14) 0.0406(13) Uani 1 1 d . . .
C14 C 0.6308(3) -0.2313(3) 0.19642(12) 0.0385(12) Uani 1 1 d . . .
C15 C 0.7943(3) -0.0528(3) 0.31011(13) 0.0399(13) Uani 1 1 d . . .
H15B H 0.8220 -0.0549 0.2932 0.060 Uiso 1 1 calc R . .
H15C H 0.8099 -0.0755 0.3270 0.060 Uiso 1 1 calc R . .
H15A H 0.7893 -0.0114 0.3161 0.060 Uiso 1 1 calc R . .
C16 C 0.7256(3) -0.0356(3) 0.20890(17) 0.0567(17) Uani 1 1 d . . .
H16B H 0.7032 -0.0394 0.1902 0.085 Uiso 1 1 calc R . .
H16C H 0.7534 -0.0686 0.2107 0.085 Uiso 1 1 calc R . .
H16A H 0.7475 0.0018 0.2087 0.085 Uiso 1 1 calc R . .
C17 C 0.6313(3) 0.2280(3) 0.38570(13) 0.0412(13) Uani 1 1 d . . .
C18 C 0.6268(3) 0.2746(2) 0.36079(12) 0.0358(12) Uani 1 1 d . . .
C19 C 0.6813(2) 0.2836(2) 0.34291(11) 0.0301(11) Uani 1 1 d . . .
H19 H 0.7171 0.2632 0.3470 0.036 Uiso 1 1 calc R . .
C20 C 0.6760(3) 0.3249(3) 0.31942(11) 0.0337(12) Uani 1 1 d . . .
C21 C 0.6302(3) 0.3610(2) 0.31405(10) 0.0334(11) Uani 1 1 d . . .
C22 C 0.5796(3) 0.3545(3) 0.33367(12) 0.0376(13) Uani 1 1 d . . .
H22 H 0.5472 0.3808 0.3318 0.045 Uiso 1 1 calc R . .
C23 C 0.5780(3) 0.3075(2) 0.35664(14) 0.0370(13) Uani 1 1 d . . .
H23 H 0.5434 0.3007 0.3682 0.044 Uiso 1 1 calc R . .
C24 C 0.6297(3) 0.4096(3) 0.29024(12) 0.0369(12) Uani 1 1 d . . .
C25 C 0.6729(3) 0.4547(2) 0.29024(12) 0.0341(12) Uani 1 1 d . . .
H25 H 0.7015 0.4546 0.3058 0.041 Uiso 1 1 calc R . .
C26 C 0.6762(3) 0.5004(3) 0.26810(13) 0.0394(12) Uani 1 1 d . . .
H26 H 0.7072 0.5286 0.2681 0.047 Uiso 1 1 calc R . .
C27 C 0.6306(3) 0.5016(2) 0.24601(14) 0.0430(13) Uani 1 1 d . . .
C28 C 0.5853(2) 0.4568(3) 0.24576(13) 0.0362(12) Uani 1 1 d . . .
H28 H 0.5554 0.4562 0.2308 0.043 Uiso 1 1 calc R . .
C29 C 0.5873(3) 0.4145(3) 0.26821(14) 0.0396(13) Uani 1 1 d . . .
C30 C 0.6310(3) 0.5460(2) 0.22107(11) 0.0322(11) Uani 1 1 d . . .
C31 C 0.7795(2) 0.3023(3) 0.30472(13) 0.0368(13) Uani 1 1 d . . .
H31A H 0.8007 0.3159 0.3226 0.055 Uiso 1 1 calc R . .
H31B H 0.8052 0.3057 0.2871 0.055 Uiso 1 1 calc R . .
H31C H 0.7677 0.2610 0.3074 0.055 Uiso 1 1 calc R . .
C32 C 0.4796(3) 0.3725(3) 0.25259(14) 0.0438(14) Uani 1 1 d . . .
H32A H 0.4506 0.3909 0.2660 0.066 Uiso 1 1 calc R . .
H32B H 0.4661 0.3327 0.2472 0.066 Uiso 1 1 calc R . .
H32C H 0.4837 0.3963 0.2344 0.066 Uiso 1 1 calc R . .
C33 C 0.5891(3) 0.4854(3) 0.45645(14) 0.0426(14) Uani 1 1 d . . .
C34 C 0.6395(3) 0.4851(3) 0.43282(14) 0.0439(14) Uani 1 1 d . . .
C35 C 0.6439(3) 0.4381(3) 0.41193(13) 0.0439(14) Uani 1 1 d . . .
H35 H 0.6161 0.4061 0.4133 0.053 Uiso 1 1 d R . .
C36 C 0.6882(3) 0.4393(3) 0.38932(14) 0.0387(13) Uani 1 1 d . . .
H36 H 0.6911 0.4078 0.3753 0.046 Uiso 1 1 calc R . .
C37 C 0.7279(3) 0.4875(2) 0.38771(13) 0.0391(13) Uani 1 1 d . . .
C38 C 0.7235(3) 0.5348(3) 0.40853(12) 0.0362(12) Uani 1 1 d . . .
C39 C 0.6792(3) 0.5335(2) 0.43112(13) 0.0384(13) Uani 1 1 d . . .
H39 H 0.6761 0.5650 0.4451 0.046 Uiso 1 1 calc R . .
C40 C 0.7575(3) 0.6354(2) 0.42019(12) 0.0382(12) Uani 1 1 d . . .
H40A H 0.7284 0.6575 0.4085 0.057 Uiso 1 1 d R . .
H40B H 0.7951 0.6568 0.4203 0.057 Uiso 1 1 d R . .
H40C H 0.7433 0.6308 0.4408 0.057 Uiso 1 1 d R . .
C41 C 0.4231(2) 0.2219(2) 0.39602(12) 0.0329(12) Uani 1 1 d . . .
H41B H 0.4540 0.2059 0.4091 0.049 Uiso 1 1 calc R . .
H41C H 0.3846 0.2179 0.4059 0.049 Uiso 1 1 calc R . .
H41A H 0.4310 0.2637 0.3920 0.049 Uiso 1 1 calc R . .
C42 C 0.3839(3) 0.2249(3) 0.34551(14) 0.0468(15) Uani 1 1 d . . .
H42A H 0.3512 0.2006 0.3381 0.070 Uiso 1 1 calc R . .
H42C H 0.4077 0.2386 0.3285 0.070 Uiso 1 1 calc R . .
H42B H 0.3680 0.2590 0.3564 0.070 Uiso 1 1 calc R . .
C43 C 0.4597(5) 0.3709(6) 0.4106(3) 0.041(3) Uani 0.50 1 d P . .
H43B H 0.4222 0.3504 0.4141 0.062 Uiso 0.50 1 calc PR . .
H43C H 0.4692 0.3956 0.4280 0.062 Uiso 0.50 1 calc PR . .
H43A H 0.4912 0.3417 0.4077 0.062 Uiso 0.50 1 calc PR . .
C44 C 0.3984(5) 0.3919(5) 0.3636(3) 0.039(3) Uani 0.50 1 d P . .
H44A H 0.3923 0.4196 0.3470 0.058 Uiso 0.50 1 calc PR . .
H44B H 0.3637 0.3923 0.3767 0.058 Uiso 0.50 1 calc PR . .
H44C H 0.4041 0.3520 0.3555 0.058 Uiso 0.50 1 calc PR . .
Cd1 Cd 0.629445(18) 0.131555(18) 0.425087(9) 0.03339(11) Uani 1 1 d . . .
Cd2 Cd 0.7500 0.13215(2) 0.3750 0.03108(12) Uani 1 2 d S . .
Cd3 Cd 0.5000 0.5000 0.5000 0.03495(18) Uani 1 4 d S . .
N1 N 0.4225(2) 0.1881(2) 0.36666(11) 0.0417(12) Uani 1 1 d . . .
H1A H 0.4068 0.1510 0.3693 0.050 Uiso 1 1 calc R . .
H1B H 0.4601 0.1844 0.3591 0.050 Uiso 1 1 calc R . .
N2 N 0.4544(4) 0.4107(4) 0.3819(2) 0.041(2) Uani 0.50 1 d P . .
H2A H 0.4512 0.4497 0.3874 0.049 Uiso 0.50 1 calc PR . .
H2B H 0.4876 0.4065 0.3703 0.049 Uiso 0.50 1 calc PR . .
O1 O 0.57899(19) 0.08377(19) 0.38055(9) 0.0437(10) Uani 1 1 d . . .
O2 O 0.67580(18) 0.06395(16) 0.38879(9) 0.0342(9) Uani 1 1 d . . .
O3 O 0.61665(17) -0.28674(17) 0.20357(8) 0.0368(9) Uani 1 1 d . . .
O4 O 0.63680(15) -0.21459(16) 0.17119(7) 0.0294(7) Uani 1 1 d . . .
O5 O 0.73676(17) -0.07734(17) 0.30094(9) 0.0380(9) Uani 1 1 d . . .
O6 O 0.68552(19) -0.03627(18) 0.23404(9) 0.0426(10) Uani 1 1 d . . .
O7 O 0.67727(18) 0.20043(17) 0.39057(9) 0.0340(8) Uani 1 1 d . . .
O8 O 0.58214(18) 0.21449(18) 0.39891(9) 0.0380(9) Uani 1 1 d . . .
O9 O 0.67230(18) 0.58781(19) 0.22094(9) 0.0404(9) Uani 1 1 d . . .
O10 O 0.59070(19) 0.55080(17) 0.20182(8) 0.0391(9) Uani 1 1 d . . .
O11 O 0.72885(18) 0.33727(19) 0.30045(10) 0.0449(11) Uani 1 1 d . . .
O12 O 0.54154(15) 0.36827(18) 0.26914(8) 0.0365(8) Uani 1 1 d . . .
O13 O 0.5480(2) 0.44701(19) 0.45495(10) 0.0423(10) Uani 1 1 d . . .
O14 O 0.58901(17) 0.52452(18) 0.47554(8) 0.0355(8) Uani 1 1 d . . .
O15 O 0.76554(18) 0.57797(18) 0.40697(9) 0.0425(10) Uani 1 1 d . . .
O16 O 0.7024(5) 0.2977(5) 0.1757(3) 0.050(3) Uani 0.40 1 d P . .
H16E H 0.7331 0.2837 0.1664 0.060 Uiso 0.40 1 d PR . .
H16F H 0.6717 0.2949 0.1642 0.060 Uiso 0.40 1 d PR . .
O17 O 0.5226(5) 0.0235(4) 0.4189(2) 0.047(3) Uani 0.40 1 d P . .
H17B H 0.4888 0.0302 0.4104 0.057 Uiso 0.40 1 d PR . .
H17C H 0.5250 -0.0136 0.4237 0.057 Uiso 0.40 1 d PR . .
O18 O 0.6282(4) 0.7565(5) 0.4920(2) 0.048(3) Uani 0.40 1 d P . .
H18C H 0.6596 0.7348 0.4903 0.058 Uiso 0.40 1 d PR . .
H18B H 0.6025 0.7385 0.5032 0.058 Uiso 0.40 1 d PR . .
O19 O 0.0100(4) 0.7354(4) 0.30016(19) 0.044(2) Uani 0.45 1 d P . .
H19B H 0.0203 0.7559 0.2846 0.053 Uiso 0.45 1 d PR . .
H19C H -0.0246 0.7201 0.2971 0.053 Uiso 0.45 1 d PR . .
O20 O 0.4851(3) 0.4992(7) 0.35208(19) 0.045(3) Uani 0.45 1 d P . .
H20A H 0.4957 0.4869 0.3344 0.053 Uiso 0.45 1 d PR . .
H20B H 0.4541 0.5213 0.3497 0.053 Uiso 0.45 1 d PR . .
O21 O 0.7345(4) 0.2343(4) 0.2420(2) 0.051(3) Uani 0.45 1 d P . .
H21B H 0.7155 0.2021 0.2379 0.061 Uiso 0.45 1 d PR . .
H21C H 0.7455 0.2511 0.2254 0.061 Uiso 0.45 1 d PR . .
O22 O 0.5226(4) 0.9128(4) 0.3674(2) 0.049(2) Uani 0.45 1 d P . .
H22D H 0.5381 0.9402 0.3563 0.058 Uiso 0.45 1 d PR . .
H22C H 0.5163 0.9266 0.3853 0.058 Uiso 0.45 1 d PR . .

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
C1 0.034(3) 0.049(3) 0.033(3) -0.007(2) 0.013(3) -0.015(2)
C2 0.035(3) 0.049(3) 0.034(3) -0.018(2) 0.014(2) -0.013(3)
C3 0.041(3) 0.042(3) 0.036(3) -0.019(2) 0.000(2) 0.013(2)
C4 0.040(3) 0.026(3) 0.044(3) -0.019(2) 0.009(2) -0.015(2)
C5 0.027(3) 0.038(3) 0.056(3) -0.023(3) 0.013(3) -0.017(2)
C6 0.037(3) 0.045(3) 0.024(2) -0.013(2) 0.015(2) -0.013(2)
C7 0.048(3) 0.020(2) 0.040(3) -0.009(2) -0.012(2) 0.007(2)
C8 0.041(3) 0.031(3) 0.040(3) -0.006(2) 0.000(3) -0.001(2)
C9 0.038(3) 0.037(3) 0.038(3) -0.016(2) -0.010(2) -0.013(2)
C10 0.048(3) 0.039(3) 0.033(3) -0.014(2) 0.002(2) 0.001(2)
C11 0.036(3) 0.036(3) 0.034(3) -0.009(2) 0.001(2) -0.010(2)
C12 0.049(4) 0.051(4) 0.052(3) -0.026(3) 0.016(3) -0.030(3)
C13 0.040(3) 0.036(3) 0.046(3) -0.016(3) 0.007(3) -0.002(2)
C14 0.042(3) 0.043(3) 0.031(3) -0.008(2) 0.008(3) -0.009(2)
C15 0.032(3) 0.049(3) 0.038(3) -0.007(3) 0.004(2) 0.005(2)
C16 0.052(4) 0.060(4) 0.059(4) -0.003(3) 0.004(3) 0.000(3)
C17 0.041(3) 0.039(3) 0.045(3) 0.020(2) 0.009(3) 0.012(3)
C18 0.041(3) 0.039(3) 0.027(2) 0.016(2) 0.007(2) 0.016(2)
C19 0.034(3) 0.036(3) 0.020(2) -0.001(2) -0.001(2) 0.010(2)
C20 0.047(3) 0.036(3) 0.018(2) 0.004(2) 0.017(2) 0.018(2)
C21 0.042(3) 0.043(3) 0.0157(19) -0.002(2) -0.003(2) 0.014(3)
C22 0.036(3) 0.042(3) 0.035(3) 0.013(2) -0.001(2) 0.020(2)
C23 0.038(3) 0.020(2) 0.053(3) 0.010(2) 0.003(3) 0.011(2)
C24 0.035(3) 0.042(3) 0.034(3) 0.009(2) 0.005(2) 0.010(2)
C25 0.042(3) 0.029(3) 0.031(3) -0.002(2) -0.011(2) 0.017(2)
C26 0.041(3) 0.034(3) 0.043(3) 0.008(3) -0.008(2) 0.011(2)
C27 0.045(3) 0.027(3) 0.057(3) 0.016(2) -0.014(3) 0.017(3)
C28 0.026(3) 0.038(3) 0.044(3) 0.011(2) 0.005(2) 0.018(2)
C29 0.046(3) 0.033(3) 0.040(3) 0.007(2) -0.008(3) 0.013(2)
C30 0.032(3) 0.034(3) 0.030(2) 0.007(2) 0.001(2) 0.013(2)
C31 0.032(3) 0.036(3) 0.042(3) 0.026(2) 0.008(2) 0.012(2)
C32 0.037(3) 0.050(3) 0.044(3) 0.015(3) -0.006(2) 0.015(3)
C33 0.043(3) 0.041(3) 0.045(3) -0.013(3) 0.007(3) 0.007(3)
C34 0.034(3) 0.050(4) 0.048(3) -0.012(3) 0.010(3) 0.011(3)
C35 0.051(4) 0.043(3) 0.039(3) 0.001(2) 0.022(3) -0.011(3)
C36 0.036(3) 0.039(3) 0.041(3) -0.015(3) 0.013(2) -0.008(2)
C37 0.053(3) 0.022(2) 0.043(3) -0.007(2) 0.028(3) -0.001(2)
C38 0.037(3) 0.049(3) 0.023(2) -0.016(2) -0.003(2) -0.007(2)
C39 0.044(3) 0.030(3) 0.042(3) -0.004(2) 0.016(3) 0.019(2)
C40 0.043(3) 0.029(2) 0.043(3) -0.012(2) -0.013(2) 0.015(2)
C41 0.035(3) 0.033(3) 0.031(3) 0.009(2) 0.017(2) 0.019(2)
C42 0.051(4) 0.051(4) 0.038(3) -0.011(3) 0.013(3) 0.010(3)
C43 0.042(6) 0.040(6) 0.041(6) -0.015(5) -0.019(5) 0.010(5)
C44 0.042(6) 0.037(6) 0.036(6) 0.011(5) -0.013(5) -0.014(5)
Cd1 0.0346(2) 0.0338(2) 0.03175(18) 0.00997(16) 0.00194(15) 0.01677(16)
Cd2 0.0327(3) 0.0297(3) 0.0309(2) 0.000 0.0109(2) 0.000
Cd3 0.0298(2) 0.0298(2) 0.0453(4) 0.000 0.000 0.000
N1 0.023(2) 0.052(3) 0.050(3) -0.019(2) -0.005(2) -0.012(2)
N2 0.041(5) 0.043(5) 0.038(5) -0.015(4) -0.018(4) 0.008(4)
O1 0.042(2) 0.046(2) 0.043(2) -0.0126(19) 0.0171(18) -0.0048(19)
O2 0.040(2) 0.0269(19) 0.035(2) -0.0109(16) 0.0066(17) -0.0130(16)
O3 0.044(2) 0.041(2) 0.0258(18) -0.0179(15) -0.0056(16) -0.0145(17)
O4 0.0236(16) 0.0396(19) 0.0251(17) -0.0148(14) 0.0070(14) -0.0124(15)
O5 0.036(2) 0.0344(19) 0.043(2) -0.0194(16) -0.0189(17) 0.0148(15)
O6 0.044(2) 0.039(2) 0.044(2) -0.0143(18) -0.0039(18) -0.0158(17)
O7 0.042(2) 0.0292(19) 0.0303(18) -0.0003(15) 0.0007(16) 0.0148(16)
O8 0.041(2) 0.040(2) 0.0322(19) 0.0189(17) 0.0099(16) 0.0192(17)
O9 0.040(2) 0.046(2) 0.035(2) 0.0169(18) 0.0027(17) 0.0030(17)
O10 0.052(2) 0.033(2) 0.033(2) 0.0057(16) -0.0106(18) 0.0144(17)
O11 0.039(2) 0.046(2) 0.051(2) 0.0254(19) 0.0191(18) 0.0199(17)
O12 0.0301(18) 0.042(2) 0.0378(19) 0.0187(17) -0.0031(15) 0.0182(16)
O13 0.048(2) 0.038(2) 0.041(2) 0.0089(18) 0.0149(19) 0.0044(19)
O14 0.034(2) 0.044(2) 0.0286(18) -0.0017(16) 0.0026(15) 0.0155(16)
O15 0.040(2) 0.046(2) 0.042(2) -0.0299(18) 0.0109(17) -0.0076(17)
O16 0.051(6) 0.043(6) 0.056(6) -0.009(5) -0.002(5) -0.003(5)
O17 0.057(7) 0.026(5) 0.059(7) 0.001(4) 0.015(5) 0.027(4)
O18 0.033(5) 0.048(6) 0.062(6) -0.030(5) 0.028(5) -0.019(5)
O19 0.054(5) 0.030(4) 0.049(5) 0.029(4) 0.033(4) 0.027(4)
O20 0.034(7) 0.059(5) 0.041(4) 0.006(5) -0.013(3) 0.016(8)
O21 0.058(6) 0.048(6) 0.046(6) -0.026(4) -0.011(4) -0.014(5)
O22 0.036(5) 0.052(6) 0.058(6) -0.014(5) 0.004(4) 0.019(4)

_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
C1 O2 1.208(7) . ?
C1 O1 1.347(7) . ?
C1 C2 1.486(7) . ?
C2 C3 1.390(8) . ?
C2 C7 1.390(8) . ?
C3 C4 1.390(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(8) . ?
C5 C8 1.504(7) . ?
C6 C7 1.390(7) . ?
C6 O5 1.460(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(8) . ?
C8 C13 1.399(8) . ?
C9 C10 1.408(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.360(8) . ?
C11 C14 1.485(7) . ?
C12 C13 1.396(8) . ?
C12 H12 0.9300 . ?
C13 O6 1.376(7) . ?
C14 O4 1.170(6) . ?
C14 O3 1.306(7) . ?
C15 O5 1.445(7) . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 H15A 0.9600 . ?
C16 O6 1.413(8) . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 H16A 0.9600 . ?
C17 O7 1.208(7) . ?
C17 O8 1.270(7) . ?
C17 C18 1.502(7) . ?
C17 Cd1 2.746(5) . ?
C18 C23 1.319(8) . ?
C18 C19 1.454(8) . ?
C19 C20 1.380(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.314(8) . ?
C20 O11 1.461(6) . ?
C21 C22 1.419(8) . ?
C21 C24 1.498(7) . ?
C22 C23 1.447(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.349(8) . ?
C24 C25 1.385(8) . ?
C25 C26 1.403(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.397(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.413(9) . ?
C27 C30 1.469(7) . ?
C28 C29 1.356(8) . ?
C28 H28 0.9300 . ?
C29 O12 1.445(8) . ?
C30 O10 1.231(6) . ?
C30 O9 1.304(7) . ?
C30 Cd1 2.731(5) 8_554 ?
C31 O11 1.377(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 O12 1.556(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 O14 1.204(7) . ?
C33 O13 1.248(8) . ?
C33 C34 1.523(8) . ?
C34 C39 1.388(9) . ?
C34 C35 1.390(8) . ?
C35 C36 1.393(8) . ?
C35 H35 0.9413 . ?
C36 C37 1.387(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.391(7) . ?
C37 C37 1.481(10) 5_655 ?
C38 O15 1.339(7) . ?
C38 C39 1.393(8) . ?
C39 H39 0.9300 . ?
C40 O15 1.410(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9599 . ?
C40 H40C 0.9600 . ?
C41 N1 1.485(7) . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 H41A 0.9600 . ?
C42 N1 1.501(8) . ?
C42 H42A 0.9600 . ?
C42 H42C 0.9600 . ?
C42 H42B 0.9600 . ?
C43 N2 1.538(15) . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 H43A 0.9600 . ?
C44 N2 1.535(14) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
Cd1 O3 2.261(4) 16_544 ?
Cd1 O10 2.286(4) 16_444 ?
Cd1 O9 2.383(4) 16_444 ?
Cd1 O7 2.394(4) . ?
Cd1 O8 2.407(3) . ?
Cd1 O2 2.412(4) . ?
Cd1 O1 2.482(4) . ?
Cd1 C30 2.731(5) 16_444 ?
Cd1 Cd2 3.4545(5) . ?
Cd2 O4 2.167(3) 16_544 ?
Cd2 O4 2.167(3) 12_545 ?
Cd2 O7 2.315(4) 5_655 ?
Cd2 O7 2.315(4) . ?
Cd2 O2 2.315(4) 5_655 ?
Cd2 O2 2.315(4) . ?
Cd2 Cd1 3.4545(6) 5_655 ?
Cd3 O14 2.310(4) 4_656 ?
Cd3 O14 2.310(4) . ?
Cd3 O14 2.310(4) 2_665 ?
Cd3 O14 2.310(4) 3_566 ?
Cd3 O13 2.527(4) 4_656 ?
Cd3 O13 2.527(4) 2_665 ?
Cd3 O13 2.527(4) . ?
Cd3 O13 2.527(4) 3_566 ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
O3 Cd1 2.261(4) 8_544 ?
O4 Cd2 2.167(3) 11 ?
O9 Cd1 2.383(4) 8_554 ?
O10 Cd1 2.286(4) 8_554 ?
O16 H16E 0.8498 . ?
O16 H16F 0.8500 . ?
O17 O17 1.44(2) 2_655 ?
O17 H17B 0.8500 . ?
O17 H17C 0.8499 . ?
O18 H18C 0.8501 . ?
O18 H18B 0.8500 . ?
O19 H19B 0.8500 . ?
O19 H19C 0.8499 . ?
O20 O20 0.660(15) 2_665 ?
O20 H20A 0.8501 . ?
O20 H20B 0.8499 . ?
O21 H21B 0.8501 . ?
O21 H21C 0.8502 . ?
O22 H22D 0.8500 . ?
O22 H22C 0.8498 . ?

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
O2 C1 O1 120.7(5) . . ?
O2 C1 C2 124.8(5) . . ?
O1 C1 C2 114.4(5) . . ?
C3 C2 C7 120.0(5) . . ?
C3 C2 C1 123.5(5) . . ?
C7 C2 C1 116.3(5) . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 C8 120.1(5) . . ?
C4 C5 C8 119.7(5) . . ?
C5 C6 C7 120.0(5) . . ?
C5 C6 O5 117.3(4) . . ?
C7 C6 O5 121.4(5) . . ?
C6 C7 C2 120.0(5) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C9 C8 C13 120.6(5) . . ?
C9 C8 C5 120.1(5) . . ?
C13 C8 C5 119.3(5) . . ?
C8 C9 C10 118.6(6) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 121.3(6) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C10 118.9(5) . . ?
C12 C11 C14 119.1(5) . . ?
C10 C11 C14 121.6(5) . . ?
C11 C12 C13 122.2(6) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
O6 C13 C12 115.4(5) . . ?
O6 C13 C8 126.1(5) . . ?
C12 C13 C8 118.4(5) . . ?
O4 C14 O3 123.4(5) . . ?
O4 C14 C11 118.8(5) . . ?
O3 C14 C11 116.4(5) . . ?
O5 C15 H15B 109.5 . . ?
O5 C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O5 C15 H15A 109.5 . . ?
H15B C15 H15A 109.5 . . ?
H15C C15 H15A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
O7 C17 O8 121.6(5) . . ?
O7 C17 C18 122.1(5) . . ?
O8 C17 C18 115.7(5) . . ?
O7 C17 Cd1 60.5(3) . . ?
O8 C17 Cd1 61.2(2) . . ?
C18 C17 Cd1 171.0(5) . . ?
C23 C18 C19 122.2(5) . . ?
C23 C18 C17 122.3(5) . . ?
C19 C18 C17 115.3(5) . . ?
C20 C19 C18 114.8(5) . . ?
C20 C19 H19 122.6 . . ?
C18 C19 H19 122.6 . . ?
C21 C20 C19 127.1(5) . . ?
C21 C20 O11 113.9(4) . . ?
C19 C20 O11 118.5(5) . . ?
C20 C21 C22 116.2(5) . . ?
C20 C21 C24 124.6(5) . . ?
C22 C21 C24 119.0(5) . . ?
C21 C22 C23 120.7(5) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C18 C23 C22 118.3(5) . . ?
C18 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C29 C24 C25 115.1(5) . . ?
C29 C24 C21 123.9(5) . . ?
C25 C24 C21 121.0(5) . . ?
C24 C25 C26 123.9(5) . . ?
C24 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
C27 C26 C25 116.9(6) . . ?
C27 C26 H26 121.6 . . ?
C25 C26 H26 121.6 . . ?
C26 C27 C28 120.4(5) . . ?
C26 C27 C30 121.3(6) . . ?
C28 C27 C30 118.1(5) . . ?
C29 C28 C27 117.2(5) . . ?
C29 C28 H28 121.4 . . ?
C27 C28 H28 121.4 . . ?
C24 C29 C28 126.5(6) . . ?
C24 C29 O12 114.3(5) . . ?
C28 C29 O12 119.2(5) . . ?
O10 C30 O9 116.5(5) . . ?
O10 C30 C27 124.0(5) . . ?
O9 C30 C27 119.0(5) . . ?
O10 C30 Cd1 56.1(3) . 8_554 ?
O9 C30 Cd1 60.8(3) . 8_554 ?
C27 C30 Cd1 179.5(4) . 8_554 ?
O11 C31 H31A 109.5 . . ?
O11 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O11 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O12 C32 H32A 109.5 . . ?
O12 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O12 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O14 C33 O13 121.8(6) . . ?
O14 C33 C34 118.2(6) . . ?
O13 C33 C34 119.9(5) . . ?
C39 C34 C35 120.1(5) . . ?
C39 C34 C33 119.9(5) . . ?
C35 C34 C33 119.9(6) . . ?
C34 C35 C36 120.0(5) . . ?
C34 C35 H35 118.6 . . ?
C36 C35 H35 121.4 . . ?
C37 C36 C35 119.9(5) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.2(5) . . ?
C36 C37 C37 117.3(4) . 5_655 ?
C38 C37 C37 122.4(4) . 5_655 ?
O15 C38 C37 117.2(5) . . ?
O15 C38 C39 122.8(5) . . ?
C37 C38 C39 119.8(5) . . ?
C34 C39 C38 120.0(5) . . ?
C34 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
O15 C40 H40A 109.2 . . ?
O15 C40 H40B 109.9 . . ?
H40A C40 H40B 109.5 . . ?
O15 C40 H40C 109.3 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N1 C41 H41B 109.5 . . ?
N1 C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N1 C41 H41A 109.5 . . ?
H41B C41 H41A 109.5 . . ?
H41C C41 H41A 109.5 . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
N1 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42C C42 H42B 109.5 . . ?
N2 C43 H43B 109.5 . . ?
N2 C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C43 H43A 109.5 . . ?
H43B C43 H43A 109.5 . . ?
H43C C43 H43A 109.5 . . ?
N2 C44 H44A 109.5 . . ?
N2 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N2 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O3 Cd1 O10 106.77(14) 16_544 16_444 ?
O3 Cd1 O9 84.95(15) 16_544 16_444 ?
O10 Cd1 O9 54.94(14) 16_444 16_444 ?
O3 Cd1 O7 94.32(14) 16_544 . ?
O10 Cd1 O7 155.85(13) 16_444 . ?
O9 Cd1 O7 117.31(13) 16_444 . ?
O3 Cd1 O8 137.02(14) 16_544 . ?
O10 Cd1 O8 102.28(13) 16_444 . ?
O9 Cd1 O8 86.57(13) 16_444 . ?
O7 Cd1 O8 53.59(12) . . ?
O3 Cd1 O2 85.42(14) 16_544 . ?
O10 Cd1 O2 114.48(13) 16_444 . ?
O9 Cd1 O2 162.38(13) 16_444 . ?
O7 Cd1 O2 78.12(11) . . ?
O8 Cd1 O2 110.42(13) . . ?
O3 Cd1 O1 137.68(14) 16_544 . ?
O10 Cd1 O1 83.50(14) 16_444 . ?
O9 Cd1 O1 130.22(14) 16_444 . ?
O7 Cd1 O1 88.79(14) . . ?
O8 Cd1 O1 75.97(15) . . ?
O2 Cd1 O1 53.96(13) . . ?
O3 Cd1 C30 98.75(15) 16_544 16_444 ?
O10 Cd1 C30 26.57(16) 16_444 16_444 ?
O9 Cd1 C30 28.51(15) 16_444 16_444 ?
O7 Cd1 C30 140.02(14) . 16_444 ?
O8 Cd1 C30 93.29(14) . 16_444 ?
O2 Cd1 C30 140.28(15) . 16_444 ?
O1 Cd1 C30 105.58(15) . 16_444 ?
O3 Cd1 C17 116.49(17) 16_544 . ?
O10 Cd1 C17 129.81(16) 16_444 . ?
O9 Cd1 C17 103.69(16) 16_444 . ?
O7 Cd1 C17 26.05(16) . . ?
O8 Cd1 C17 27.54(16) . . ?
O2 Cd1 C17 93.81(16) . . ?
O1 Cd1 C17 81.30(17) . . ?
C30 Cd1 C17 118.32(16) 16_444 . ?
O3 Cd1 Cd2 73.28(10) 16_544 . ?
O10 Cd1 Cd2 156.26(10) 16_444 . ?
O9 Cd1 Cd2 146.15(10) 16_444 . ?
O7 Cd1 Cd2 41.92(8) . . ?
O8 Cd1 Cd2 91.94(9) . . ?
O2 Cd1 Cd2 41.96(8) . . ?
O1 Cd1 Cd2 81.64(9) . . ?
C30 Cd1 Cd2 171.95(11) 16_444 . ?
C17 Cd1 Cd2 65.72(12) . . ?
O4 Cd2 O4 174.55(18) 16_544 12_545 ?
O4 Cd2 O7 89.41(13) 16_544 5_655 ?
O4 Cd2 O7 87.03(14) 12_545 5_655 ?
O4 Cd2 O7 87.03(14) 16_544 . ?
O4 Cd2 O7 89.41(13) 12_545 . ?
O7 Cd2 O7 98.3(2) 5_655 . ?
O4 Cd2 O2 90.88(14) 16_544 5_655 ?
O4 Cd2 O2 92.68(13) 12_545 5_655 ?
O7 Cd2 O2 81.71(13) 5_655 5_655 ?
O7 Cd2 O2 177.91(15) . 5_655 ?
O4 Cd2 O2 92.68(13) 16_544 . ?
O4 Cd2 O2 90.88(14) 12_545 . ?
O7 Cd2 O2 177.91(15) 5_655 . ?
O7 Cd2 O2 81.71(13) . . ?
O2 Cd2 O2 98.40(19) 5_655 . ?
O4 Cd2 Cd1 107.99(10) 16_544 5_655 ?
O4 Cd2 Cd1 72.03(10) 12_545 5_655 ?
O7 Cd2 Cd1 43.71(10) 5_655 5_655 ?
O7 Cd2 Cd1 136.71(10) . 5_655 ?
O2 Cd2 Cd1 44.16(9) 5_655 5_655 ?
O2 Cd2 Cd1 135.43(9) . 5_655 ?
O4 Cd2 Cd1 72.03(10) 16_544 . ?
O4 Cd2 Cd1 107.99(10) 12_545 . ?
O7 Cd2 Cd1 136.71(10) 5_655 . ?
O7 Cd2 Cd1 43.71(10) . . ?
O2 Cd2 Cd1 135.43(9) 5_655 . ?
O2 Cd2 Cd1 44.16(9) . . ?
Cd1 Cd2 Cd1 179.56(2) 5_655 . ?
O14 Cd3 O14 102.35(8) 4_656 . ?
O14 Cd3 O14 102.35(8) 4_656 2_665 ?
O14 Cd3 O14 124.90(18) . 2_665 ?
O14 Cd3 O14 124.90(18) 4_656 3_566 ?
O14 Cd3 O14 102.35(8) . 3_566 ?
O14 Cd3 O14 102.35(8) 2_665 3_566 ?
O14 Cd3 O13 52.36(13) 4_656 4_656 ?
O14 Cd3 O13 82.14(13) . 4_656 ?
O14 Cd3 O13 148.97(12) 2_665 4_656 ?
O14 Cd3 O13 83.72(14) 3_566 4_656 ?
O14 Cd3 O13 82.14(13) 4_656 2_665 ?
O14 Cd3 O13 83.72(14) . 2_665 ?
O14 Cd3 O13 52.36(13) 2_665 2_665 ?
O14 Cd3 O13 148.97(13) 3_566 2_665 ?
O13 Cd3 O13 127.30(12) 4_656 2_665 ?
O14 Cd3 O13 148.97(13) 4_656 . ?
O14 Cd3 O13 52.36(13) . . ?
O14 Cd3 O13 83.72(14) 2_665 . ?
O14 Cd3 O13 82.14(13) 3_566 . ?
O13 Cd3 O13 127.30(12) 4_656 . ?
O13 Cd3 O13 77.8(2) 2_665 . ?
O14 Cd3 O13 83.72(14) 4_656 3_566 ?
O14 Cd3 O13 148.97(13) . 3_566 ?
O14 Cd3 O13 82.14(13) 2_665 3_566 ?
O14 Cd3 O13 52.36(13) 3_566 3_566 ?
O13 Cd3 O13 77.8(2) 4_656 3_566 ?
O13 Cd3 O13 127.30(12) 2_665 3_566 ?
O13 Cd3 O13 127.30(12) . 3_566 ?
C41 N1 C42 105.1(4) . . ?
C41 N1 H1A 110.7 . . ?
C42 N1 H1A 110.7 . . ?
C41 N1 H1B 110.7 . . ?
C42 N1 H1B 110.7 . . ?
H1A N1 H1B 108.8 . . ?
C44 N2 C43 109.4(9) . . ?
C44 N2 H2A 109.8 . . ?
C43 N2 H2A 109.8 . . ?
C44 N2 H2B 109.8 . . ?
C43 N2 H2B 109.8 . . ?
H2A N2 H2B 108.3 . . ?
C1 O1 Cd1 89.3(3) . . ?
C1 O2 Cd2 121.9(4) . . ?
C1 O2 Cd1 96.0(3) . . ?
Cd2 O2 Cd1 93.88(12) . . ?
C14 O3 Cd1 127.4(3) . 8_544 ?
C14 O4 Cd2 139.1(4) . 11 ?
C15 O5 C6 120.4(4) . . ?
C13 O6 C16 119.6(5) . . ?
C17 O7 Cd2 150.2(4) . . ?
C17 O7 Cd1 93.5(3) . . ?
Cd2 O7 Cd1 94.37(13) . . ?
C17 O8 Cd1 91.3(3) . . ?
C30 O9 Cd1 90.7(3) . 8_554 ?
C30 O10 Cd1 97.3(4) . 8_554 ?
C31 O11 C20 118.1(4) . . ?
C29 O12 C32 124.5(4) . . ?
C33 O13 Cd3 87.1(3) . . ?
C33 O14 Cd3 98.7(4) . . ?
C38 O15 C40 122.5(4) . . ?
H16E O16 H16F 109.5 . . ?
O17 O17 H17B 61.0 2_655 . ?
O17 O17 H17C 49.2 2_655 . ?
H17B O17 H17C 109.5 . . ?
H18C O18 H18B 109.5 . . ?
H19B O19 H19C 109.5 . . ?
O20 O20 H20A 74.9 2_665 . ?
O20 O20 H20B 141.1 2_665 . ?
H20A O20 H20B 107.3 . . ?
H21B O21 H21C 109.5 . . ?
H22D O22 H22C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C3 -176.4(6) . . . . ?
O1 C1 C2 C3 0.2(8) . . . . ?
O2 C1 C2 C7 8.8(9) . . . . ?
O1 C1 C2 C7 -174.6(5) . . . . ?
C7 C2 C3 C4 0.0(9) . . . . ?
C1 C2 C3 C4 -174.6(5) . . . . ?
C2 C3 C4 C5 0.0(9) . . . . ?
C3 C4 C5 C6 0.0(9) . . . . ?
C3 C4 C5 C8 174.9(5) . . . . ?
C4 C5 C6 C7 0.0(9) . . . . ?
C8 C5 C6 C7 -174.9(5) . . . . ?
C4 C5 C6 O5 -167.4(5) . . . . ?
C8 C5 C6 O5 17.7(8) . . . . ?
C5 C6 C7 C2 0.0(9) . . . . ?
O5 C6 C7 C2 166.9(5) . . . . ?
C3 C2 C7 C6 0.0(9) . . . . ?
C1 C2 C7 C6 175.0(5) . . . . ?
C6 C5 C8 C9 95.7(7) . . . . ?
C4 C5 C8 C9 -79.2(8) . . . . ?
C6 C5 C8 C13 -82.3(8) . . . . ?
C4 C5 C8 C13 102.8(7) . . . . ?
C13 C8 C9 C10 -0.8(9) . . . . ?
C5 C8 C9 C10 -178.9(6) . . . . ?
C8 C9 C10 C11 -1.4(9) . . . . ?
C9 C10 C11 C12 2.4(10) . . . . ?
C9 C10 C11 C14 175.2(6) . . . . ?
C10 C11 C12 C13 -1.0(10) . . . . ?
C14 C11 C12 C13 -174.1(6) . . . . ?
C11 C12 C13 O6 175.4(6) . . . . ?
C11 C12 C13 C8 -1.2(10) . . . . ?
C9 C8 C13 O6 -174.0(6) . . . . ?
C5 C8 C13 O6 4.0(10) . . . . ?
C9 C8 C13 C12 2.1(10) . . . . ?
C5 C8 C13 C12 -179.8(6) . . . . ?
C12 C11 C14 O4 -26.0(9) . . . . ?
C10 C11 C14 O4 161.1(6) . . . . ?
C12 C11 C14 O3 166.4(6) . . . . ?
C10 C11 C14 O3 -6.5(9) . . . . ?
O7 C17 C18 C23 -175.6(6) . . . . ?
O8 C17 C18 C23 12.3(9) . . . . ?
O7 C17 C18 C19 0.4(9) . . . . ?
O8 C17 C18 C19 -171.7(5) . . . . ?
C23 C18 C19 C20 -6.1(9) . . . . ?
C17 C18 C19 C20 177.8(5) . . . . ?
C18 C19 C20 C21 8.5(9) . . . . ?
C18 C19 C20 O11 179.4(5) . . . . ?
C19 C20 C21 C22 -3.4(9) . . . . ?
O11 C20 C21 C22 -174.5(5) . . . . ?
C19 C20 C21 C24 173.0(6) . . . . ?
O11 C20 C21 C24 1.8(8) . . . . ?
C20 C21 C22 C23 -4.5(9) . . . . ?
C24 C21 C22 C23 179.0(5) . . . . ?
C19 C18 C23 C22 -0.7(9) . . . . ?
C17 C18 C23 C22 175.0(6) . . . . ?
C21 C22 C23 C18 6.3(9) . . . . ?
C20 C21 C24 C29 125.6(7) . . . . ?
C22 C21 C24 C29 -58.2(8) . . . . ?
C20 C21 C24 C25 -56.6(8) . . . . ?
C22 C21 C24 C25 119.6(6) . . . . ?
C29 C24 C25 C26 -4.1(8) . . . . ?
C21 C24 C25 C26 177.9(5) . . . . ?
C24 C25 C26 C27 3.8(8) . . . . ?
C25 C26 C27 C28 -2.6(9) . . . . ?
C25 C26 C27 C30 -177.5(5) . . . . ?
C26 C27 C28 C29 2.0(9) . . . . ?
C30 C27 C28 C29 177.1(5) . . . . ?
C25 C24 C29 C28 3.6(9) . . . . ?
C21 C24 C29 C28 -178.5(5) . . . . ?
C25 C24 C29 O12 -178.1(5) . . . . ?
C21 C24 C29 O12 -0.2(8) . . . . ?
C27 C28 C29 C24 -2.6(9) . . . . ?
C27 C28 C29 O12 179.2(5) . . . . ?
C26 C27 C30 O10 -176.7(5) . . . . ?
C28 C27 C30 O10 8.3(9) . . . . ?
C26 C27 C30 O9 -5.1(8) . . . . ?
C28 C27 C30 O9 179.9(5) . . . . ?
O14 C33 C34 C39 -8.5(9) . . . . ?
O13 C33 C34 C39 168.8(6) . . . . ?
O14 C33 C34 C35 174.9(6) . . . . ?
O13 C33 C34 C35 -7.8(9) . . . . ?
C39 C34 C35 C36 0.2(10) . . . . ?
C33 C34 C35 C36 176.8(6) . . . . ?
C34 C35 C36 C37 0.0(10) . . . . ?
C35 C36 C37 C38 -0.3(10) . . . . ?
C35 C36 C37 C37 -177.2(7) . . . 5_655 ?
C36 C37 C38 O15 175.8(6) . . . . ?
C37 C37 C38 O15 -7.4(11) 5_655 . . . ?
C36 C37 C38 C39 0.3(10) . . . . ?
C37 C37 C38 C39 177.1(7) 5_655 . . . ?
C35 C34 C39 C38 -0.2(9) . . . . ?
C33 C34 C39 C38 -176.8(5) . . . . ?
O15 C38 C39 C34 -175.3(6) . . . . ?
C37 C38 C39 C34 0.0(9) . . . . ?
O7 C17 Cd1 O3 34.1(4) . . . 16_544 ?
O8 C17 Cd1 O3 -144.3(3) . . . 16_544 ?
O7 C17 Cd1 O10 -179.3(3) . . . 16_444 ?
O8 C17 Cd1 O10 2.4(5) . . . 16_444 ?
O7 C17 Cd1 O9 125.2(4) . . . 16_444 ?
O8 C17 Cd1 O9 -53.1(4) . . . 16_444 ?
O8 C17 Cd1 O7 -178.4(6) . . . . ?
O7 C17 Cd1 O8 178.4(6) . . . . ?
O7 C17 Cd1 O2 -52.7(4) . . . . ?
O8 C17 Cd1 O2 128.9(4) . . . . ?
O7 C17 Cd1 O1 -105.3(4) . . . . ?
O8 C17 Cd1 O1 76.3(4) . . . . ?
O7 C17 Cd1 C30 151.6(3) . . . 16_444 ?
O8 C17 Cd1 C30 -26.8(4) . . . 16_444 ?
O7 C17 Cd1 Cd2 -20.6(3) . . . . ?
O8 C17 Cd1 Cd2 161.0(4) . . . . ?
O3 Cd1 Cd2 O4 -11.79(13) 16_544 . . 16_544 ?
O10 Cd1 Cd2 O4 -105.5(3) 16_444 . . 16_544 ?
O9 Cd1 Cd2 O4 40.4(2) 16_444 . . 16_544 ?
O7 Cd1 Cd2 O4 105.09(17) . . . 16_544 ?
O8 Cd1 Cd2 O4 127.16(14) . . . 16_544 ?
O2 Cd1 Cd2 O4 -113.86(18) . . . 16_544 ?
O1 Cd1 Cd2 O4 -157.33(14) . . . 16_544 ?
C17 Cd1 Cd2 O4 118.49(18) . . . 16_544 ?
O3 Cd1 Cd2 O4 173.94(14) 16_544 . . 12_545 ?
O10 Cd1 Cd2 O4 80.2(3) 16_444 . . 12_545 ?
O9 Cd1 Cd2 O4 -133.8(2) 16_444 . . 12_545 ?
O7 Cd1 Cd2 O4 -69.17(17) . . . 12_545 ?
O8 Cd1 Cd2 O4 -47.11(15) . . . 12_545 ?
O2 Cd1 Cd2 O4 71.87(18) . . . 12_545 ?
O1 Cd1 Cd2 O4 28.40(14) . . . 12_545 ?
C17 Cd1 Cd2 O4 -55.78(18) . . . 12_545 ?
O3 Cd1 Cd2 O7 -80.68(18) 16_544 . . 5_655 ?
O10 Cd1 Cd2 O7 -174.4(3) 16_444 . . 5_655 ?
O9 Cd1 Cd2 O7 -28.5(2) 16_444 . . 5_655 ?
O7 Cd1 Cd2 O7 36.2(3) . . . 5_655 ?
O8 Cd1 Cd2 O7 58.27(19) . . . 5_655 ?
O2 Cd1 Cd2 O7 177.2(2) . . . 5_655 ?
O1 Cd1 Cd2 O7 133.78(18) . . . 5_655 ?
C17 Cd1 Cd2 O7 49.6(2) . . . 5_655 ?
O3 Cd1 Cd2 O7 -116.88(18) 16_544 . . . ?
O10 Cd1 Cd2 O7 149.4(3) 16_444 . . . ?
O9 Cd1 Cd2 O7 -64.7(2) 16_444 . . . ?
O8 Cd1 Cd2 O7 22.07(18) . . . . ?
O2 Cd1 Cd2 O7 141.0(2) . . . . ?
O1 Cd1 Cd2 O7 97.58(18) . . . . ?
C17 Cd1 Cd2 O7 13.4(2) . . . . ?
O3 Cd1 Cd2 O2 60.38(18) 16_544 . . 5_655 ?
O10 Cd1 Cd2 O2 -33.4(3) 16_444 . . 5_655 ?
O9 Cd1 Cd2 O2 112.6(2) 16_444 . . 5_655 ?
O7 Cd1 Cd2 O2 177.3(2) . . . 5_655 ?
O8 Cd1 Cd2 O2 -160.67(19) . . . 5_655 ?
O2 Cd1 Cd2 O2 -41.7(3) . . . 5_655 ?
O1 Cd1 Cd2 O2 -85.16(18) . . . 5_655 ?
C17 Cd1 Cd2 O2 -169.3(2) . . . 5_655 ?
O3 Cd1 Cd2 O2 102.08(18) 16_544 . . . ?
O10 Cd1 Cd2 O2 8.3(3) 16_444 . . . ?
O9 Cd1 Cd2 O2 154.3(2) 16_444 . . . ?
O7 Cd1 Cd2 O2 -141.0(2) . . . . ?
O8 Cd1 Cd2 O2 -118.98(18) . . . . ?
O1 Cd1 Cd2 O2 -43.46(18) . . . . ?
C17 Cd1 Cd2 O2 -127.6(2) . . . . ?
O2 C1 O1 Cd1 0.1(5) . . . . ?
C2 C1 O1 Cd1 -176.6(4) . . . . ?
O3 Cd1 O1 C1 -19.0(4) 16_544 . . . ?
O10 Cd1 O1 C1 -126.8(3) 16_444 . . . ?
O9 Cd1 O1 C1 -158.2(3) 16_444 . . . ?
O7 Cd1 O1 C1 76.1(3) . . . . ?
O8 Cd1 O1 C1 128.8(3) . . . . ?
O2 Cd1 O1 C1 0.0(3) . . . . ?
C30 Cd1 O1 C1 -141.7(3) 16_444 . . . ?
C17 Cd1 O1 C1 101.2(3) . . . . ?
Cd2 Cd1 O1 C1 34.6(3) . . . . ?
O1 C1 O2 Cd2 -98.5(5) . . . . ?
C2 C1 O2 Cd2 77.9(6) . . . . ?
O1 C1 O2 Cd1 -0.1(6) . . . . ?
C2 C1 O2 Cd1 176.2(5) . . . . ?
O4 Cd2 O2 C1 160.1(4) 16_544 . . . ?
O4 Cd2 O2 C1 -15.7(4) 12_545 . . . ?
O7 Cd2 O2 C1 73.5(4) . . . . ?
O2 Cd2 O2 C1 -108.6(4) 5_655 . . . ?
Cd1 Cd2 O2 C1 -80.6(4) 5_655 . . . ?
Cd1 Cd2 O2 C1 99.6(4) . . . . ?
O4 Cd2 O2 Cd1 60.56(15) 16_544 . . . ?
O4 Cd2 O2 Cd1 -115.32(14) 12_545 . . . ?
O7 Cd2 O2 Cd1 -26.04(13) . . . . ?
O2 Cd2 O2 Cd1 151.85(19) 5_655 . . . ?
Cd1 Cd2 O2 Cd1 179.777(11) 5_655 . . . ?
O3 Cd1 O2 C1 167.4(3) 16_544 . . . ?
O10 Cd1 O2 C1 61.0(4) 16_444 . . . ?
O9 Cd1 O2 C1 110.4(5) 16_444 . . . ?
O7 Cd1 O2 C1 -97.2(3) . . . . ?
O8 Cd1 O2 C1 -53.7(4) . . . . ?
O1 Cd1 O2 C1 0.0(3) . . . . ?
C30 Cd1 O2 C1 69.2(4) 16_444 . . . ?
C17 Cd1 O2 C1 -76.3(4) . . . . ?
Cd2 Cd1 O2 C1 -122.6(4) . . . . ?
O3 Cd1 O2 Cd2 -69.97(15) 16_544 . . . ?
O10 Cd1 O2 Cd2 -176.33(13) 16_444 . . . ?
O9 Cd1 O2 Cd2 -127.0(4) 16_444 . . . ?
O7 Cd1 O2 Cd2 25.42(13) . . . . ?
O8 Cd1 O2 Cd2 68.90(16) . . . . ?
O1 Cd1 O2 Cd2 122.7(2) . . . . ?
C30 Cd1 O2 Cd2 -168.15(17) 16_444 . . . ?
C17 Cd1 O2 Cd2 46.33(19) . . . . ?
O4 C14 O3 Cd1 23.6(9) . . . 8_544 ?
C11 C14 O3 Cd1 -169.4(4) . . . 8_544 ?
O3 C14 O4 Cd2 -0.6(11) . . . 11 ?
C11 C14 O4 Cd2 -167.3(4) . . . 11 ?
C5 C6 O5 C15 152.5(5) . . . . ?
C7 C6 O5 C15 -14.7(8) . . . . ?
C12 C13 O6 C16 -17.0(9) . . . . ?
C8 C13 O6 C16 159.3(6) . . . . ?
O8 C17 O7 Cd2 106.7(8) . . . . ?
C18 C17 O7 Cd2 -64.9(11) . . . . ?
Cd1 C17 O7 Cd2 105.1(7) . . . . ?
O8 C17 O7 Cd1 1.7(7) . . . . ?
C18 C17 O7 Cd1 -169.9(6) . . . . ?
O4 Cd2 O7 C17 -171.7(8) 16_544 . . . ?
O4 Cd2 O7 C17 12.4(8) 12_545 . . . ?
O7 Cd2 O7 C17 99.3(8) 5_655 . . . ?
O2 Cd2 O7 C17 -78.6(8) . . . . ?
Cd1 Cd2 O7 C17 75.0(8) 5_655 . . . ?
Cd1 Cd2 O7 C17 -104.8(8) . . . . ?
O4 Cd2 O7 Cd1 -66.87(13) 16_544 . . . ?
O4 Cd2 O7 Cd1 117.25(15) 12_545 . . . ?
O7 Cd2 O7 Cd1 -155.84(18) 5_655 . . . ?
O2 Cd2 O7 Cd1 26.27(13) . . . . ?
Cd1 Cd2 O7 Cd1 179.802(10) 5_655 . . . ?
O3 Cd1 O7 C17 -149.8(4) 16_544 . . . ?
O10 Cd1 O7 C17 1.4(6) 16_444 . . . ?
O9 Cd1 O7 C17 -63.3(4) 16_444 . . . ?
O8 Cd1 O7 C17 -0.9(4) . . . . ?
O2 Cd1 O7 C17 125.8(4) . . . . ?
O1 Cd1 O7 C17 72.5(4) . . . . ?
C30 Cd1 O7 C17 -40.7(5) 16_444 . . . ?
Cd2 Cd1 O7 C17 151.3(4) . . . . ?
O3 Cd1 O7 Cd2 58.95(15) 16_544 . . . ?
O10 Cd1 O7 Cd2 -149.9(3) 16_444 . . . ?
O9 Cd1 O7 Cd2 145.49(14) 16_444 . . . ?
O8 Cd1 O7 Cd2 -152.2(2) . . . . ?
O2 Cd1 O7 Cd2 -25.44(13) . . . . ?
O1 Cd1 O7 Cd2 -78.80(14) . . . . ?
C30 Cd1 O7 Cd2 168.06(18) 16_444 . . . ?
C17 Cd1 O7 Cd2 -151.3(4) . . . . ?
O7 C17 O8 Cd1 -1.7(7) . . . . ?
C18 C17 O8 Cd1 170.4(5) . . . . ?
O3 Cd1 O8 C17 50.0(4) 16_544 . . . ?
O10 Cd1 O8 C17 -178.2(4) 16_444 . . . ?
O9 Cd1 O8 C17 128.9(4) 16_444 . . . ?
O7 Cd1 O8 C17 0.9(3) . . . . ?
O2 Cd1 O8 C17 -55.9(4) . . . . ?
O1 Cd1 O8 C17 -98.2(4) . . . . ?
C30 Cd1 O8 C17 156.6(4) 16_444 . . . ?
Cd2 Cd1 O8 C17 -17.3(4) . . . . ?
O10 C30 O9 Cd1 -7.3(5) . . . 8_554 ?
C27 C30 O9 Cd1 -179.5(4) . . . 8_554 ?
O9 C30 O10 Cd1 7.6(5) . . . 8_554 ?
C27 C30 O10 Cd1 179.4(5) . . . 8_554 ?
C21 C20 O11 C31 179.1(5) . . . . ?
C19 C20 O11 C31 7.1(8) . . . . ?
C24 C29 O12 C32 162.9(5) . . . . ?
C28 C29 O12 C32 -18.7(8) . . . . ?
O14 C33 O13 Cd3 0.5(6) . . . . ?
C34 C33 O13 Cd3 -176.6(5) . . . . ?
O14 Cd3 O13 C33 40.4(5) 4_656 . . . ?
O14 Cd3 O13 C33 -0.3(3) . . . . ?
O14 Cd3 O13 C33 144.0(4) 2_665 . . . ?
O14 Cd3 O13 C33 -112.6(4) 3_566 . . . ?
O13 Cd3 O13 C33 -36.7(4) 4_656 . . . ?
O13 Cd3 O13 C33 91.2(4) 2_665 . . . ?
O13 Cd3 O13 C33 -140.9(4) 3_566 . . . ?
O13 C33 O14 Cd3 -0.5(7) . . . . ?
C34 C33 O14 Cd3 176.6(5) . . . . ?
O14 Cd3 O14 C33 -159.6(4) 4_656 . . . ?
O14 Cd3 O14 C33 -44.8(3) 2_665 . . . ?
O14 Cd3 O14 C33 70.1(3) 3_566 . . . ?
O13 Cd3 O14 C33 151.8(4) 4_656 . . . ?
O13 Cd3 O14 C33 -79.1(4) 2_665 . . . ?
O13 Cd3 O14 C33 0.3(4) . . . . ?
O13 Cd3 O14 C33 102.0(4) 3_566 . . . ?
C37 C38 O15 C40 161.6(5) . . . . ?
C39 C38 O15 C40 -23.0(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.083
#============================================================================