# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Qing-Jin Meng'
_publ_contact_author_address     
;
School of Chemical Engineering
State Key Laboratory of Coordination Chemistry
Nanjing
210093
CHINA
;

_publ_contact_author_email       MENGQJ@NETRA.NJU.EDU.CN

_publ_section_title              
;
Coexistance of chiral hydrophilic and achiral
hydrophobic tubules in one multi-helical-array metal-organic framework
embodying helical water cluster chains
;
loop_
_publ_author_name
'Qing-Jin Meng'
'Chun-ying Duan'
'Yi-Zhi Li'
'Yang Su'
;
Shuangquan Zang
;
'Hui-Zhen Zhu'

# Attachment '1.cif'

data_250901b
_database_code_depnum_ccdc_archive 'CCDC 601759'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C42 H36 Cd4 N2 O24), H4 O2, 20(H2 O)'
_chemical_formula_sum            'C168 H188 Cd16 N8 O118'
_chemical_formula_weight         6005.66

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           Tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'

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

_cell_length_a                   40.698(2)
_cell_length_b                   40.698(2)
_cell_length_c                   13.5231(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     22399(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5172
_cell_measurement_theta_min      2.288
_cell_measurement_theta_max      26.037

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11856
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60083
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11021
_reflns_number_gt                9150
_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^)+(0.0800P)^2^+1.9900P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11021
_refine_ls_number_parameters     739
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1276
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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
Cd1 Cd 0.467394(10) 0.583062(10) 0.54914(3) 0.03044(11) Uani 1 1 d . . .
Cd2 Cd 0.370357(10) 0.619235(9) 0.37126(3) 0.03095(11) Uani 1 1 d . . .
Cd3 Cd 0.267257(10) 0.699042(11) 0.50475(3) 0.03401(12) Uani 1 1 d . . .
Cd4 Cd 0.334663(9) 0.723651(9) 0.19076(3) 0.02685(11) Uani 1 1 d . . .
C1 C 0.43972(13) 0.68837(13) 0.3501(5) 0.0312(12) Uani 1 1 d . . .
C2 C 0.45015(12) 0.65674(14) 0.3231(4) 0.0291(11) Uani 1 1 d . . .
C3 C 0.45980(12) 0.65149(13) 0.2251(4) 0.0267(11) Uani 1 1 d . . .
C4 C 0.46078(15) 0.67797(17) 0.1603(6) 0.0449(16) Uani 1 1 d . . .
H4 H 0.4674 0.6743 0.0954 0.054 Uiso 1 1 calc R . .
C5 C 0.45267(16) 0.70823(18) 0.1867(5) 0.0491(19) Uani 1 1 d . . .
H5 H 0.4546 0.7257 0.1427 0.059 Uiso 1 1 calc R . .
C6 C 0.44114(14) 0.71306(16) 0.2829(5) 0.0389(14) Uani 1 1 d . . .
H6 H 0.4342 0.7339 0.3015 0.047 Uiso 1 1 calc R . .
C7 C 0.42604(16) 0.69524(14) 0.4502(4) 0.0360(13) Uani 1 1 d . . .
C8 C 0.39182(13) 0.70028(14) 0.4561(4) 0.0306(12) Uani 1 1 d . . .
C9 C 0.37694(13) 0.71042(14) 0.5485(4) 0.0321(12) Uani 1 1 d . . .
C10 C 0.39729(15) 0.71553(16) 0.6264(5) 0.0394(14) Uani 1 1 d . . .
H10 H 0.3881 0.7222 0.6861 0.047 Uiso 1 1 calc R . .
C11 C 0.43181(13) 0.71122(13) 0.6214(5) 0.0309(12) Uani 1 1 d . . .
H11 H 0.4450 0.7157 0.6759 0.037 Uiso 1 1 calc R . .
C12 C 0.44569(14) 0.70007(15) 0.5333(5) 0.0392(15) Uani 1 1 d . . .
H12 H 0.4681 0.6958 0.5300 0.047 Uiso 1 1 calc R . .
C13 C 0.46816(17) 0.61847(17) 0.1871(5) 0.0445(17) Uani 1 1 d . . .
C14 C 0.44984(13) 0.62999(14) 0.3992(4) 0.0303(12) Uani 1 1 d . . .
C15 C 0.37143(13) 0.69758(13) 0.3658(4) 0.0243(10) Uani 1 1 d . . .
C16 C 0.34211(14) 0.71368(13) 0.5571(4) 0.0309(13) Uani 1 1 d . . .
C17 C 0.20069(15) 0.64618(15) 0.2242(4) 0.0348(13) Uani 1 1 d . . .
H17 H 0.1896 0.6420 0.2831 0.042 Uiso 1 1 calc R . .
C18 C 0.23154(14) 0.66276(13) 0.2255(4) 0.0313(12) Uani 1 1 d . . .
C19 C 0.24863(14) 0.66715(14) 0.1422(4) 0.0305(12) Uani 1 1 d . . .
C20 C 0.23799(13) 0.65379(13) 0.0510(4) 0.0277(11) Uani 1 1 d . . .
C21 C 0.20783(14) 0.63947(14) 0.0468(4) 0.0326(13) Uani 1 1 d . . .
H21 H 0.2001 0.6315 -0.0133 0.039 Uiso 1 1 calc R . .
C22 C 0.18734(15) 0.63633(15) 0.1354(5) 0.0373(13) Uani 1 1 d . . .
H22 H 0.1661 0.6280 0.1318 0.045 Uiso 1 1 calc R . .
C23 C 0.27493(15) 0.65646(16) -0.2097(5) 0.0407(15) Uani 1 1 d . . .
C24 C 0.25226(13) 0.66234(13) -0.1286(4) 0.0316(12) Uani 1 1 d . . .
C25 C 0.26055(13) 0.65205(14) -0.0372(4) 0.0316(12) Uani 1 1 d . . .
C26 C 0.28930(15) 0.63583(15) -0.0190(4) 0.0365(14) Uani 1 1 d . . .
H26 H 0.2944 0.6294 0.0452 0.044 Uiso 1 1 calc R . .
C27 C 0.31115(15) 0.62880(15) -0.0961(5) 0.0396(14) Uani 1 1 d . . .
H27 H 0.3304 0.6173 -0.0834 0.048 Uiso 1 1 calc R . .
C28 C 0.30380(16) 0.63929(16) -0.1934(5) 0.0460(17) Uani 1 1 d . . .
H28 H 0.3181 0.6347 -0.2454 0.055 Uiso 1 1 calc R . .
C29 C 0.24400(15) 0.67505(15) 0.3234(4) 0.0357(13) Uani 1 1 d . . .
C30 C 0.28055(15) 0.68604(13) 0.1489(4) 0.0338(12) Uani 1 1 d . . .
C31 C 0.22120(14) 0.68015(13) -0.1548(4) 0.0283(11) Uani 1 1 d . . .
C32 C 0.26964(13) 0.67206(17) -0.3092(4) 0.0362(14) Uani 1 1 d . . .
C33 C 0.41484(14) 0.62500(14) 0.6654(4) 0.0326(12) Uani 1 1 d . . .
H33 H 0.4051 0.6231 0.6034 0.039 Uiso 1 1 calc R . .
C34 C 0.39778(16) 0.64212(16) 0.7397(4) 0.0395(14) Uani 1 1 d . . .
H34 H 0.3779 0.6526 0.7262 0.047 Uiso 1 1 calc R . .
C35 C 0.41149(15) 0.64296(14) 0.8339(4) 0.0333(13) Uani 1 1 d . . .
C36 C 0.44334(14) 0.62779(15) 0.8494(4) 0.0349(13) Uani 1 1 d . . .
H36 H 0.4540 0.6285 0.9102 0.042 Uiso 1 1 calc R . .
C37 C 0.45660(15) 0.61257(15) 0.7703(5) 0.0375(13) Uani 1 1 d . . .
H37 H 0.4765 0.6017 0.7792 0.045 Uiso 1 1 calc R . .
C38 C 0.39453(14) 0.66162(14) 0.9165(4) 0.0305(12) Uani 1 1 d . . .
C39 C 0.37430(15) 0.68937(17) 0.8952(5) 0.0428(15) Uani 1 1 d . . .
H39 H 0.3715 0.6969 0.8308 0.051 Uiso 1 1 calc R . .
C40 C 0.35893(15) 0.70462(14) 0.9743(4) 0.0373(14) Uani 1 1 d . . .
H40 H 0.3463 0.7232 0.9615 0.045 Uiso 1 1 calc R . .
C41 C 0.37907(16) 0.66729(16) 1.0856(5) 0.0414(14) Uani 1 1 d . . .
H41 H 0.3802 0.6594 1.1501 0.050 Uiso 1 1 calc R . .
C42 C 0.39626(16) 0.65046(16) 1.0111(5) 0.0421(15) Uani 1 1 d . . .
H42 H 0.4087 0.6319 1.0263 0.050 Uiso 1 1 calc R . .
N1 N 0.44309(12) 0.61191(12) 0.6789(4) 0.0338(11) Uani 1 1 d . . .
N2 N 0.36110(12) 0.69428(13) 1.0672(4) 0.0370(11) Uani 1 1 d . . .
O1 O 0.42246(9) 0.61773(9) 0.4287(3) 0.0305(8) Uani 1 1 d . . .
O2 O 0.47607(10) 0.62232(11) 0.4385(3) 0.0405(10) Uani 1 1 d . . .
O3 O 0.45611(12) 0.59354(11) 0.2290(4) 0.0498(12) Uani 1 1 d . . .
O4 O 0.48566(11) 0.61617(11) 0.1124(3) 0.0420(10) Uani 1 1 d . . .
O5 O 0.36783(9) 0.67157(10) 0.3221(3) 0.0338(9) Uani 1 1 d . . .
O6 O 0.36157(10) 0.72477(10) 0.3330(3) 0.0364(9) Uani 1 1 d . . .
O7 O 0.32327(9) 0.69497(9) 0.5059(3) 0.0272(8) Uani 1 1 d . . .
O8 O 0.33040(10) 0.73474(9) 0.6128(3) 0.0342(9) Uani 1 1 d . . .
O9 O 0.28455(9) 0.71097(9) 0.0982(3) 0.0302(8) Uani 1 1 d . . .
O10 O 0.30183(9) 0.67597(10) 0.2117(3) 0.0327(9) Uani 1 1 d . . .
O11 O 0.24634(10) 0.70564(11) 0.3367(3) 0.0403(10) Uani 1 1 d . . .
O12 O 0.25267(10) 0.65509(10) 0.3903(3) 0.0368(9) Uani 1 1 d . . .
O13 O 0.20485(9) 0.67189(9) -0.2262(3) 0.0297(8) Uani 1 1 d . . .
O14 O 0.21373(11) 0.70447(9) -0.1011(3) 0.0371(10) Uani 1 1 d . . .
O15 O 0.27127(12) 0.65275(11) -0.3829(3) 0.0443(11) Uani 1 1 d . . .
O16 O 0.26644(10) 0.70119(10) -0.3176(3) 0.0360(9) Uani 1 1 d . . .
O17 O 0.49988(11) 0.54772(10) 0.4558(3) 0.0361(10) Uani 1 1 d . . .
H17A H 0.5193 0.5579 0.4653 0.043 Uiso 1 1 d R . .
H17B H 0.5041 0.5301 0.4939 0.043 Uiso 1 1 d R . .
O18 O 0.38872(9) 0.59797(10) 0.2243(3) 0.0353(9) Uani 1 1 d . . .
H18B H 0.4025 0.5808 0.2318 0.042 Uiso 1 1 d R . .
H18C H 0.4023 0.6104 0.1876 0.042 Uiso 1 1 d R . .
O19 O 0.36605(10) 0.56605(10) 0.4328(4) 0.0406(10) Uani 1 1 d . . .
H19B H 0.3718 0.5681 0.4967 0.049 Uiso 1 1 d R . .
H19C H 0.3850 0.5595 0.4044 0.049 Uiso 1 1 d R . .
O20 O 0.34651(11) 0.63205(11) 0.5188(3) 0.0407(10) Uani 1 1 d . . .
H20B H 0.3353 0.6508 0.5089 0.049 Uiso 1 1 d R . .
H20C H 0.3332 0.6176 0.5491 0.049 Uiso 1 1 d R . .
O21 O 0.31745(12) 0.61759(12) 0.2968(4) 0.0505(12) Uani 1 1 d . . .
H21A H 0.3209 0.6198 0.2314 0.061 Uiso 1 1 d R . .
H21C H 0.3073 0.6361 0.3164 0.061 Uiso 1 1 d R . .
O22 O 0.27030(9) 0.75307(9) 0.4658(3) 0.0334(9) Uani 1 1 d . . .
H22A H 0.2787 0.7640 0.5180 0.040 Uiso 1 1 d R . .
H22C H 0.2497 0.7590 0.4499 0.040 Uiso 1 1 d R . .
O23 O 0.21198(11) 0.69440(11) 0.5559(3) 0.0429(10) Uani 1 1 d . . .
H23A H 0.2142 0.6940 0.6221 0.051 Uiso 1 1 d R . .
H23B H 0.2017 0.7130 0.5373 0.051 Uiso 1 1 d R . .
O24 O 0.30055(10) 0.75905(10) 0.2716(3) 0.0409(10) Uani 1 1 d . . .
H24B H 0.2895 0.7692 0.2227 0.049 Uiso 1 1 d R . .
H24C H 0.2869 0.7446 0.3009 0.049 Uiso 1 1 d R . .
O25 O 0.5002(9) 0.7442(4) 0.4002(7) 0.035(5) Uani 0.50 1 d P . .
H25A H 0.521(4) 0.750(4) 0.379(11) 0.043 Uiso 0.50 1 d P . .
H25B H 0.490(4) 0.763(5) 0.423(12) 0.043 Uiso 0.50 1 d P . .
O26 O 0.32680(10) 0.49203(10) 0.9394(3) 0.0364(10) Uani 1 1 d . . .
H26B H 0.3310(17) 0.4934(17) 1.006(6) 0.044 Uiso 1 1 d . . .
H26A H 0.3359(17) 0.4726(18) 0.919(5) 0.044 Uiso 1 1 d . . .
O27 O 0.25818(11) 0.49795(12) 0.8983(3) 0.0405(10) Uani 1 1 d . . .
H27A H 0.2588(18) 0.5177(19) 0.865(6) 0.049 Uiso 1 1 d . . .
H27B H 0.2806(16) 0.4903(15) 0.921(5) 0.049 Uiso 1 1 d D . .
O28 O 0.24702(10) 0.42997(11) 0.8954(3) 0.0327(9) Uani 1 1 d . . .
H28B H 0.2462(15) 0.4513(15) 0.888(5) 0.039 Uiso 1 1 d D . .
H28A H 0.2676(17) 0.4223(16) 0.909(5) 0.039 Uiso 1 1 d . . .
O29 O 0.20522(10) 0.40821(10) 0.0735(3) 0.0334(9) Uani 1 1 d . . .
H29A H 0.2191(17) 0.4103(17) 0.021(6) 0.040 Uiso 1 1 d . . .
H29B H 0.2172(17) 0.4030(16) 0.129(5) 0.040 Uiso 1 1 d . . .
O30 O 0.18483(11) 0.48143(11) 0.0721(3) 0.0399(10) Uani 1 1 d . . .
H30A H 0.1881(18) 0.459(2) 0.073(5) 0.048 Uiso 1 1 d . . .
H30B H 0.1684(19) 0.4869(18) 0.115(6) 0.048 Uiso 1 1 d . . .

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 0.0341(2) 0.0304(2) 0.0268(2) 0.00116(15) -0.00119(16) -0.00016(16)
Cd2 0.0352(2) 0.0250(2) 0.0326(2) -0.00082(16) 0.00337(17) 0.00389(16)
Cd3 0.0306(2) 0.0410(2) 0.0305(2) 0.00288(18) -0.00186(16) 0.00201(17)
Cd4 0.0283(2) 0.0278(2) 0.0245(2) 0.00112(15) -0.00231(15) -0.00004(15)
C1 0.024(3) 0.028(3) 0.042(3) 0.004(2) 0.003(2) 0.001(2)
C2 0.022(3) 0.038(3) 0.027(3) -0.008(2) -0.001(2) 0.006(2)
C3 0.017(2) 0.031(3) 0.032(3) 0.015(2) -0.004(2) 0.0041(19)
C4 0.033(3) 0.051(4) 0.051(4) -0.010(3) -0.010(3) 0.001(3)
C5 0.042(3) 0.057(4) 0.049(4) -0.033(3) -0.029(3) 0.029(3)
C6 0.027(3) 0.048(4) 0.042(4) -0.002(3) -0.003(2) -0.005(2)
C7 0.050(4) 0.030(3) 0.029(3) 0.007(2) 0.007(3) 0.001(2)
C8 0.027(3) 0.030(3) 0.034(3) 0.004(2) -0.006(2) 0.004(2)
C9 0.020(3) 0.039(3) 0.038(3) -0.003(2) 0.000(2) 0.009(2)
C10 0.037(3) 0.050(4) 0.032(3) 0.001(3) 0.010(3) -0.004(3)
C11 0.019(2) 0.028(3) 0.045(3) 0.002(2) 0.002(2) -0.003(2)
C12 0.025(3) 0.044(3) 0.048(4) 0.030(3) 0.008(3) 0.015(2)
C13 0.052(4) 0.046(4) 0.037(3) 0.017(3) 0.007(3) 0.035(3)
C14 0.027(3) 0.032(3) 0.032(3) -0.008(2) -0.011(2) 0.009(2)
C15 0.030(3) 0.028(3) 0.014(2) 0.0012(19) -0.0033(19) -0.005(2)
C16 0.040(3) 0.022(3) 0.030(3) -0.008(2) -0.026(2) 0.009(2)
C17 0.038(3) 0.042(3) 0.024(3) -0.003(2) 0.002(2) -0.013(2)
C18 0.035(3) 0.022(3) 0.037(3) -0.010(2) -0.013(2) 0.008(2)
C19 0.039(3) 0.033(3) 0.020(3) 0.005(2) 0.006(2) 0.003(2)
C20 0.028(3) 0.026(3) 0.029(3) -0.005(2) 0.002(2) -0.001(2)
C21 0.033(3) 0.034(3) 0.030(3) -0.001(2) 0.007(2) -0.022(2)
C22 0.036(3) 0.036(3) 0.041(3) -0.005(3) 0.001(3) -0.012(2)
C23 0.030(3) 0.049(4) 0.043(4) -0.009(3) 0.008(3) -0.007(3)
C24 0.028(3) 0.029(3) 0.038(3) 0.015(2) -0.013(2) -0.003(2)
C25 0.027(3) 0.033(3) 0.034(3) 0.007(2) 0.002(2) -0.014(2)
C26 0.041(3) 0.045(3) 0.024(3) -0.005(2) -0.003(2) 0.027(3)
C27 0.038(3) 0.035(3) 0.046(4) 0.001(3) 0.016(3) 0.013(3)
C28 0.037(3) 0.046(4) 0.055(4) 0.014(3) -0.019(3) 0.019(3)
C29 0.038(3) 0.039(3) 0.029(3) 0.003(2) -0.006(2) 0.009(3)
C30 0.044(3) 0.026(3) 0.032(3) 0.001(2) -0.001(3) -0.004(2)
C31 0.038(3) 0.024(3) 0.022(3) 0.004(2) -0.007(2) -0.015(2)
C32 0.025(3) 0.056(4) 0.028(3) 0.012(3) -0.010(2) -0.020(3)
C33 0.036(3) 0.034(3) 0.028(3) -0.001(2) -0.005(2) 0.011(2)
C34 0.041(3) 0.054(4) 0.024(3) 0.005(3) -0.005(2) 0.009(3)
C35 0.038(3) 0.030(3) 0.031(3) 0.006(2) -0.016(2) 0.002(2)
C36 0.030(3) 0.044(3) 0.031(3) 0.007(2) -0.002(2) -0.004(2)
C37 0.035(3) 0.043(3) 0.035(3) 0.000(3) 0.000(3) 0.004(3)
C38 0.042(3) 0.032(3) 0.017(2) 0.004(2) -0.006(2) -0.008(2)
C39 0.032(3) 0.057(4) 0.040(4) -0.010(3) -0.018(3) 0.018(3)
C40 0.043(3) 0.034(3) 0.035(3) -0.003(2) -0.019(3) 0.023(3)
C41 0.048(4) 0.046(4) 0.030(3) -0.007(3) -0.005(3) 0.016(3)
C42 0.039(3) 0.042(3) 0.046(4) -0.012(3) -0.012(3) 0.004(3)
N1 0.035(3) 0.042(3) 0.025(2) 0.018(2) -0.0009(19) 0.004(2)
N2 0.030(2) 0.053(3) 0.028(3) -0.003(2) -0.013(2) 0.005(2)
O1 0.034(2) 0.0254(19) 0.032(2) 0.0025(16) -0.0050(16) 0.0024(15)
O2 0.027(2) 0.045(2) 0.050(3) -0.004(2) 0.0097(18) 0.0201(18)
O3 0.051(3) 0.040(3) 0.059(3) -0.007(2) 0.003(2) 0.022(2)
O4 0.043(2) 0.047(3) 0.036(2) 0.0033(19) -0.0106(19) 0.018(2)
O5 0.031(2) 0.042(2) 0.028(2) 0.0079(18) 0.0077(16) -0.0022(17)
O6 0.046(2) 0.032(2) 0.031(2) 0.0023(17) -0.0044(18) 0.0089(17)
O7 0.0291(19) 0.0227(18) 0.030(2) -0.0005(15) 0.0012(15) 0.0018(14)
O8 0.038(2) 0.0266(19) 0.038(2) 0.0170(17) -0.0098(18) 0.0046(16)
O9 0.035(2) 0.0232(18) 0.033(2) -0.0085(15) 0.0169(16) -0.0053(15)
O10 0.030(2) 0.035(2) 0.033(2) -0.0059(17) 0.0025(16) -0.0056(16)
O11 0.037(2) 0.050(3) 0.034(2) 0.0124(19) 0.0068(18) 0.0015(19)
O12 0.042(2) 0.043(2) 0.025(2) -0.0038(18) 0.0071(17) -0.0009(18)
O13 0.0249(18) 0.038(2) 0.0259(19) 0.0087(16) 0.0119(15) -0.0071(15)
O14 0.051(2) 0.027(2) 0.034(2) 0.0145(17) 0.0075(19) 0.0119(18)
O15 0.057(3) 0.047(3) 0.029(2) 0.0054(19) -0.003(2) -0.016(2)
O16 0.043(2) 0.039(2) 0.026(2) 0.0007(17) -0.0033(17) -0.0137(18)
O17 0.053(3) 0.032(2) 0.023(2) 0.0034(16) 0.0082(17) -0.0278(18)
O18 0.0264(19) 0.043(2) 0.037(2) -0.0086(18) 0.0073(17) -0.0031(16)
O19 0.031(2) 0.028(2) 0.062(3) -0.0114(19) -0.0029(19) 0.0084(16)
O20 0.043(2) 0.041(2) 0.038(2) 0.0059(19) -0.0064(19) -0.0037(19)
O21 0.049(3) 0.055(3) 0.047(3) -0.016(2) -0.017(2) 0.009(2)
O22 0.0193(18) 0.032(2) 0.049(2) -0.0093(18) -0.0097(16) 0.0119(15)
O23 0.046(3) 0.041(2) 0.041(3) 0.0017(19) -0.005(2) -0.016(2)
O24 0.040(2) 0.042(2) 0.041(2) -0.0009(19) 0.0069(19) -0.0210(18)
O25 0.037(5) 0.032(15) 0.038(4) -0.012(5) -0.006(6) 0.021(12)
O26 0.044(2) 0.035(2) 0.031(2) -0.0090(17) 0.0120(18) 0.0195(18)
O27 0.036(2) 0.050(3) 0.036(2) 0.015(2) -0.0047(19) -0.0027(19)
O28 0.029(2) 0.039(2) 0.030(2) 0.0168(17) 0.0142(16) 0.0187(17)
O29 0.030(2) 0.035(2) 0.036(2) 0.0122(18) -0.0070(17) 0.0177(16)
O30 0.039(2) 0.034(2) 0.046(3) 0.0164(19) 0.018(2) 0.0175(18)

_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 O2 2.218(5) . ?
Cd1 O8 2.285(4) 12_767 ?
Cd1 O17 2.326(4) . ?
Cd1 N1 2.331(5) . ?
Cd1 O14 2.393(4) 4_455 ?
Cd1 O13 2.435(4) 4_455 ?
Cd1 C31 2.750(6) 4_455 ?
Cd2 O5 2.234(4) . ?
Cd2 O1 2.259(4) . ?
Cd2 O20 2.279(5) . ?
Cd2 O18 2.293(4) . ?
Cd2 O19 2.325(4) . ?
Cd2 O21 2.378(4) . ?
Cd3 O22 2.264(4) . ?
Cd3 O7 2.286(4) . ?
Cd3 O23 2.361(4) . ?
Cd3 O16 2.405(4) 1_556 ?
Cd3 O15 2.426(4) 1_556 ?
Cd3 O12 2.439(4) . ?
Cd3 O11 2.441(4) . ?
Cd3 C32 2.747(6) 1_556 ?
Cd4 O6 2.213(4) . ?
Cd4 O4 2.215(4) 15_565 ?
Cd4 O24 2.280(5) . ?
Cd4 N2 2.319(5) 1_554 ?
Cd4 O10 2.373(4) . ?
Cd4 O9 2.448(4) . ?
Cd4 C30 2.741(6) . ?
C1 C6 1.356(9) . ?
C1 C2 1.403(8) . ?
C1 C7 1.491(8) . ?
C2 C3 1.398(8) . ?
C2 C14 1.499(8) . ?
C3 C4 1.390(9) . ?
C3 C13 1.478(8) . ?
C4 C5 1.324(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.397(10) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.393(9) . ?
C7 C8 1.410(8) . ?
C8 C9 1.450(8) . ?
C8 C15 1.480(7) . ?
C9 C10 1.355(9) . ?
C9 C16 1.429(8) . ?
C10 C11 1.417(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O4 1.239(8) . ?
C13 O3 1.262(8) . ?
C14 O2 1.232(7) . ?
C14 O1 1.284(7) . ?
C15 O5 1.221(6) . ?
C15 O6 1.258(6) . ?
C16 O8 1.237(7) . ?
C16 O7 1.284(6) . ?
C17 C22 1.378(8) . ?
C17 C18 1.425(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.335(8) . ?
C18 C29 1.504(8) . ?
C19 C20 1.416(8) . ?
C19 C30 1.512(8) . ?
C20 C21 1.360(7) . ?
C20 C25 1.506(8) . ?
C21 C22 1.465(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.385(9) . ?
C23 C24 1.452(9) . ?
C23 C32 1.503(9) . ?
C24 C25 1.349(8) . ?
C24 C31 1.500(8) . ?
C25 C26 1.366(8) . ?
C26 C27 1.400(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.416(9) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 O11 1.261(8) . ?
C29 O12 1.266(7) . ?
C30 O9 1.235(7) . ?
C30 O10 1.280(7) . ?
C31 O13 1.220(6) . ?
C31 O14 1.265(7) . ?
C31 Cd1 2.750(6) 3_554 ?
C32 O16 1.198(8) . ?
C32 O15 1.271(8) . ?
C32 Cd3 2.747(6) 1_554 ?
C33 N1 1.280(7) . ?
C33 C34 1.406(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.392(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.451(8) . ?
C35 C38 1.517(9) . ?
C36 C37 1.348(9) . ?
C36 H36 0.9300 . ?
C37 N1 1.353(8) . ?
C37 H37 0.9300 . ?
C38 C42 1.359(9) . ?
C38 C39 1.427(8) . ?
C39 C40 1.386(9) . ?
C39 H39 0.9300 . ?
C40 N2 1.328(8) . ?
C40 H40 0.9300 . ?
C41 N2 1.343(8) . ?
C41 C42 1.405(9) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
N2 Cd4 2.319(5) 1_556 ?
O4 Cd4 2.215(4) 12_766 ?
O8 Cd1 2.285(4) 15_566 ?
O13 Cd1 2.435(4) 3_554 ?
O14 Cd1 2.393(4) 3_554 ?
O15 Cd3 2.426(4) 1_554 ?
O16 Cd3 2.405(4) 1_554 ?
O17 H17A 0.8999 . ?
O17 H17B 0.9001 . ?
O18 H18B 0.9002 . ?
O18 H18C 0.8998 . ?
O19 H19B 0.8999 . ?
O19 H19C 0.9000 . ?
O20 H20B 0.8999 . ?
O20 H20C 0.9001 . ?
O21 H21A 0.9000 . ?
O21 H21C 0.9000 . ?
O22 H22A 0.8999 . ?
O22 H22C 0.9001 . ?
O23 H23A 0.9000 . ?
O23 H23B 0.8999 . ?
O24 H24B 0.9000 . ?
O24 H24C 0.9002 . ?
O25 H25A 0.92(16) . ?
O25 H25B 0.93(17) . ?
O26 H26B 0.92(8) . ?
O26 H26A 0.91(7) . ?
O27 H27A 0.92(8) . ?
O27 H27B 1.01(7) . ?
O28 H28B 0.88(6) . ?
O28 H28A 0.91(7) . ?
O29 H29A 0.91(7) . ?
O29 H29B 0.92(7) . ?
O30 H30A 0.91(8) . ?
O30 H30B 0.92(8) . ?

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 Cd1 O8 104.48(15) . 12_767 ?
O2 Cd1 O17 89.34(13) . . ?
O8 Cd1 O17 76.65(15) 12_767 . ?
O2 Cd1 N1 102.28(15) . . ?
O8 Cd1 N1 89.62(15) 12_767 . ?
O17 Cd1 N1 163.96(15) . . ?
O2 Cd1 O14 171.56(16) . 4_455 ?
O8 Cd1 O14 81.71(14) 12_767 4_455 ?
O17 Cd1 O14 86.51(13) . 4_455 ?
N1 Cd1 O14 83.29(15) . 4_455 ?
O2 Cd1 O13 118.87(15) . 4_455 ?
O8 Cd1 O13 133.76(13) 12_767 4_455 ?
O17 Cd1 O13 87.95(12) . 4_455 ?
N1 Cd1 O13 95.87(15) . 4_455 ?
O14 Cd1 O13 53.68(14) 4_455 4_455 ?
O2 Cd1 C31 145.01(16) . 4_455 ?
O8 Cd1 C31 108.29(14) 12_767 4_455 ?
O17 Cd1 C31 86.54(14) . 4_455 ?
N1 Cd1 C31 90.01(16) . 4_455 ?
O14 Cd1 C31 27.37(15) 4_455 4_455 ?
O13 Cd1 C31 26.32(14) 4_455 4_455 ?
O5 Cd2 O1 99.87(14) . . ?
O5 Cd2 O20 91.31(15) . . ?
O1 Cd2 O20 96.03(15) . . ?
O5 Cd2 O18 96.71(15) . . ?
O1 Cd2 O18 88.95(14) . . ?
O20 Cd2 O18 169.72(15) . . ?
O5 Cd2 O19 172.13(14) . . ?
O1 Cd2 O19 85.56(14) . . ?
O20 Cd2 O19 82.40(16) . . ?
O18 Cd2 O19 89.04(16) . . ?
O5 Cd2 O21 81.90(16) . . ?
O1 Cd2 O21 174.12(16) . . ?
O20 Cd2 O21 89.52(16) . . ?
O18 Cd2 O21 85.26(16) . . ?
O19 Cd2 O21 93.27(16) . . ?
O22 Cd3 O7 91.00(13) . . ?
O22 Cd3 O23 101.41(14) . . ?
O7 Cd3 O23 160.49(15) . . ?
O22 Cd3 O16 101.41(15) . 1_556 ?
O7 Cd3 O16 90.57(14) . 1_556 ?
O23 Cd3 O16 72.38(15) . 1_556 ?
O22 Cd3 O15 153.65(15) . 1_556 ?
O7 Cd3 O15 82.67(15) . 1_556 ?
O23 Cd3 O15 79.55(16) . 1_556 ?
O16 Cd3 O15 53.36(15) 1_556 1_556 ?
O22 Cd3 O12 125.30(15) . . ?
O7 Cd3 O12 101.17(13) . . ?
O23 Cd3 O12 83.99(14) . . ?
O16 Cd3 O12 131.12(14) 1_556 . ?
O15 Cd3 O12 81.05(14) 1_556 . ?
O22 Cd3 O11 72.29(15) . . ?
O7 Cd3 O11 111.21(14) . . ?
O23 Cd3 O11 87.08(15) . . ?
O16 Cd3 O11 157.11(14) 1_556 . ?
O15 Cd3 O11 133.78(15) 1_556 . ?
O12 Cd3 O11 53.49(15) . . ?
O22 Cd3 C32 126.82(18) . 1_556 ?
O7 Cd3 C32 85.97(15) . 1_556 ?
O23 Cd3 C32 74.55(16) . 1_556 ?
O16 Cd3 C32 25.81(17) 1_556 1_556 ?
O15 Cd3 C32 27.56(18) 1_556 1_556 ?
O12 Cd3 C32 107.27(17) . 1_556 ?
O11 Cd3 C32 155.34(15) . 1_556 ?
O6 Cd4 O4 88.87(16) . 15_565 ?
O6 Cd4 O24 82.62(16) . . ?
O4 Cd4 O24 92.06(16) 15_565 . ?
O6 Cd4 N2 114.01(16) . 1_554 ?
O4 Cd4 N2 83.26(18) 15_565 1_554 ?
O24 Cd4 N2 162.50(17) . 1_554 ?
O6 Cd4 O10 101.06(15) . . ?
O4 Cd4 O10 167.50(14) 15_565 . ?
O24 Cd4 O10 96.70(14) . . ?
N2 Cd4 O10 85.74(17) 1_554 . ?
O6 Cd4 O9 149.39(14) . . ?
O4 Cd4 O9 118.31(15) 15_565 . ?
O24 Cd4 O9 82.59(14) . . ?
N2 Cd4 O9 84.82(14) 1_554 . ?
O10 Cd4 O9 54.49(13) . . ?
O6 Cd4 C30 126.04(17) . . ?
O4 Cd4 C30 144.67(17) 15_565 . ?
O24 Cd4 C30 87.86(16) . . ?
N2 Cd4 C30 86.34(18) 1_554 . ?
O10 Cd4 C30 27.81(15) . . ?
O9 Cd4 C30 26.78(15) . . ?
C6 C1 C2 119.5(6) . . ?
C6 C1 C7 119.0(5) . . ?
C2 C1 C7 121.4(5) . . ?
C3 C2 C1 118.1(5) . . ?
C3 C2 C14 122.8(5) . . ?
C1 C2 C14 119.0(5) . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 C13 118.6(5) . . ?
C2 C3 C13 122.2(5) . . ?
C5 C4 C3 122.9(7) . . ?
C5 C4 H4 118.5 . . ?
C3 C4 H4 118.5 . . ?
C4 C5 C6 117.8(8) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 H5 121.1 . . ?
C1 C6 C5 122.3(6) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C12 C7 C8 120.1(5) . . ?
C12 C7 C1 123.0(6) . . ?
C8 C7 C1 116.5(5) . . ?
C7 C8 C9 120.2(5) . . ?
C7 C8 C15 119.8(5) . . ?
C9 C8 C15 119.9(5) . . ?
C10 C9 C16 121.9(5) . . ?
C10 C9 C8 117.3(5) . . ?
C16 C9 C8 120.7(5) . . ?
C9 C10 C11 123.4(6) . . ?
C9 C10 H10 118.3 . . ?
C11 C10 H10 118.3 . . ?
C12 C11 C10 118.8(6) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C7 C12 C11 120.2(5) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
O4 C13 O3 121.9(6) . . ?
O4 C13 C3 119.0(6) . . ?
O3 C13 C3 119.0(5) . . ?
O2 C14 O1 121.3(5) . . ?
O2 C14 C2 118.2(5) . . ?
O1 C14 C2 120.2(4) . . ?
O5 C15 O6 123.6(5) . . ?
O5 C15 C8 122.0(5) . . ?
O6 C15 C8 113.9(5) . . ?
O8 C16 O7 120.7(5) . . ?
O8 C16 C9 119.7(5) . . ?
O7 C16 C9 119.6(5) . . ?
C22 C17 C18 119.7(5) . . ?
C22 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 120.8(5) . . ?
C19 C18 C29 121.5(5) . . ?
C17 C18 C29 117.7(6) . . ?
C18 C19 C20 121.6(5) . . ?
C18 C19 C30 117.7(5) . . ?
C20 C19 C30 120.7(5) . . ?
C21 C20 C19 118.5(5) . . ?
C21 C20 C25 119.8(5) . . ?
C19 C20 C25 121.4(5) . . ?
C20 C21 C22 121.1(5) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C17 C22 C21 117.6(5) . . ?
C17 C22 H22 121.2 . . ?
C21 C22 H22 121.2 . . ?
C28 C23 C24 120.2(6) . . ?
C28 C23 C32 118.5(6) . . ?
C24 C23 C32 121.0(6) . . ?
C25 C24 C23 118.8(5) . . ?
C25 C24 C31 125.3(6) . . ?
C23 C24 C31 115.9(5) . . ?
C24 C25 C26 122.0(6) . . ?
C24 C25 C20 124.0(5) . . ?
C26 C25 C20 113.7(5) . . ?
C25 C26 C27 120.6(6) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C28 119.8(6) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 118.6(7) . . ?
C23 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
O11 C29 O12 120.7(6) . . ?
O11 C29 C18 118.6(5) . . ?
O12 C29 C18 120.6(5) . . ?
O9 C30 O10 122.8(5) . . ?
O9 C30 C19 119.8(5) . . ?
O10 C30 C19 117.3(5) . . ?
O9 C30 Cd4 63.3(3) . . ?
O10 C30 Cd4 59.9(3) . . ?
C19 C30 Cd4 170.6(4) . . ?
O13 C31 O14 122.6(5) . . ?
O13 C31 C24 120.9(5) . . ?
O14 C31 C24 116.4(5) . . ?
O13 C31 Cd1 62.3(3) . 3_554 ?
O14 C31 Cd1 60.4(3) . 3_554 ?
C24 C31 Cd1 175.5(4) . 3_554 ?
O16 C32 O15 122.9(5) . . ?
O16 C32 C23 121.2(6) . . ?
O15 C32 C23 115.7(6) . . ?
O16 C32 Cd3 60.9(3) . 1_554 ?
O15 C32 Cd3 62.0(3) . 1_554 ?
C23 C32 Cd3 173.6(4) . 1_554 ?
N1 C33 C34 123.2(5) . . ?
N1 C33 H33 118.4 . . ?
C34 C33 H33 118.4 . . ?
C35 C34 C33 117.9(6) . . ?
C35 C34 H34 121.0 . . ?
C33 C34 H34 121.0 . . ?
C34 C35 C36 118.7(6) . . ?
C34 C35 C38 120.3(5) . . ?
C36 C35 C38 120.9(5) . . ?
C37 C36 C35 116.0(6) . . ?
C37 C36 H36 122.0 . . ?
C35 C36 H36 122.0 . . ?
C36 C37 N1 124.8(6) . . ?
C36 C37 H37 117.6 . . ?
N1 C37 H37 117.6 . . ?
C42 C38 C39 119.0(6) . . ?
C42 C38 C35 120.1(5) . . ?
C39 C38 C35 120.6(5) . . ?
C40 C39 C38 117.3(6) . . ?
C40 C39 H39 121.4 . . ?
C38 C39 H39 121.4 . . ?
N2 C40 C39 123.9(5) . . ?
N2 C40 H40 118.0 . . ?
C39 C40 H40 118.0 . . ?
N2 C41 C42 122.5(6) . . ?
N2 C41 H41 118.8 . . ?
C42 C41 H41 118.8 . . ?
C38 C42 C41 119.1(6) . . ?
C38 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C33 N1 C37 119.1(5) . . ?
C33 N1 Cd1 118.9(4) . . ?
C37 N1 Cd1 121.7(4) . . ?
C40 N2 C41 118.1(5) . . ?
C40 N2 Cd4 119.2(4) . 1_556 ?
C41 N2 Cd4 122.7(4) . 1_556 ?
C14 O1 Cd2 134.2(3) . . ?
C14 O2 Cd1 109.6(4) . . ?
C13 O4 Cd4 137.6(4) . 12_766 ?
C15 O5 Cd2 132.6(4) . . ?
C15 O6 Cd4 116.5(3) . . ?
C16 O7 Cd3 123.8(3) . . ?
C16 O8 Cd1 152.9(4) . 15_566 ?
C30 O9 Cd4 90.0(4) . . ?
C30 O10 Cd4 92.3(3) . . ?
C29 O11 Cd3 92.9(3) . . ?
C29 O12 Cd3 92.9(4) . . ?
C31 O13 Cd1 91.4(4) . 3_554 ?
C31 O14 Cd1 92.2(3) . 3_554 ?
C32 O15 Cd3 90.4(4) . 1_554 ?
C32 O16 Cd3 93.3(4) . 1_554 ?
Cd1 O17 H17A 97.9 . . ?
Cd1 O17 H17B 106.8 . . ?
H17A O17 H17B 96.7 . . ?
Cd2 O18 H18B 113.4 . . ?
Cd2 O18 H18C 117.7 . . ?
H18B O18 H18C 96.7 . . ?
Cd2 O19 H19B 103.8 . . ?
Cd2 O19 H19C 93.3 . . ?
H19B O19 H19C 102.2 . . ?
Cd2 O20 H20B 106.3 . . ?
Cd2 O20 H20C 120.4 . . ?
H20B O20 H20C 108.5 . . ?
Cd2 O21 H21A 105.8 . . ?
Cd2 O21 H21C 105.4 . . ?
H21A O21 H21C 106.1 . . ?
Cd3 O22 H22A 108.5 . . ?
Cd3 O22 H22C 105.4 . . ?
H22A O22 H22C 114.1 . . ?
Cd3 O23 H23A 101.4 . . ?
Cd3 O23 H23B 107.2 . . ?
H23A O23 H23B 109.9 . . ?
Cd4 O24 H24B 103.9 . . ?
Cd4 O24 H24C 100.1 . . ?
H24B O24 H24C 108.3 . . ?
H25A O25 H25B 109(10) . . ?
H26B O26 H26A 106(6) . . ?
H27A O27 H27B 113(6) . . ?
H28B O28 H28A 113(6) . . ?
H29A O29 H29B 109(6) . . ?
H30A O30 H30B 110(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O26 H26B O28 0.92(8) 1.94(8) 2.806(6) 156(6) 3
O24 H24B O11 0.90 1.96 2.803(6) 156.2 13_565
O23 H23B O3 0.90 2.02 2.532(7) 114.6 3
O23 H23A O17 0.90 2.59 3.060(6) 113.5 3
O23 H23A O16 0.90 2.30 2.814(6) 116.4 1_556
O23 H23A O13 0.90 2.27 3.100(6) 152.8 1_556
O22 H22C O9 0.90 1.96 2.806(5) 155.3 13_565
O22 H22A O14 0.90 1.73 2.599(6) 160.0 13_565
O20 H20C O29 0.90 1.91 2.769(6) 158.7 2_565
O19 H19B O13 0.90 2.27 2.721(6) 110.6 4_455
O27 H27A O30 0.92(8) 2.30(8) 3.120(7) 147(6) 4_455
O17 H17B O16 0.90 2.15 2.806(6) 129.3 12_766
O30 H30A O29 0.91(8) 2.19(8) 3.093(6) 170(6) .
O29 H29A O28 0.91(7) 2.19(8) 3.079(6) 163(6) 1_554
O28 H28B O27 0.88(6) 1.96(6) 2.804(7) 160(6) .
O27 H27B O26 1.01(7) 1.90(6) 2.857(6) 157(5) .
O24 H24C O22 0.90 2.35 2.910(6) 119.9 .
O24 H24C O11 0.90 2.34 3.220(6) 165.6 .
O21 H21C O12 0.90 2.56 3.298(6) 140.1 .
O21 H21C O10 0.90 2.16 2.716(7) 118.8 .
O20 H20B O7 0.90 1.86 2.735(6) 162.7 .
O18 H18B O3 0.90 2.24 2.749(6) 115.2 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.477
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.121