# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2054912'
loop_
_audit_author_name
_audit_author_address
'Yang Li'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-01-10 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C71 H72 Cd7 N12 O47, 2(O)'
_chemical_formula_sum            'C71 H72 Cd7 N12 O49'
_chemical_formula_weight         2676.29
_chemical_absolute_configuration rm

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           monoclinic
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   29.6992(15)
_cell_length_b                   14.6641(4)
_cell_length_c                   25.7385(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.808(5)
_cell_angle_gamma                90.00
_cell_volume                     10610.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8304
_cell_measurement_theta_min      2.4507
_cell_measurement_theta_max      29.1114

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5264.0
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_process_details   ?

_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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            21187
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0578
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         25.00
_reflns_number_total             18715
_reflns_number_gt                12119
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0439P)²+0.0000P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.057(19)
_refine_ls_number_reflns         13772
_refine_ls_number_parameters     1261
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0912
_refine_ls_wR_factor_gt          0.0870
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001

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 0.0547(3) 0.8658(5) 1.0639(3) 0.0275(18) Uani 1 1 d . . .
C2 C 0.0604(3) 0.9309(6) 1.0271(3) 0.0274(18) Uani 1 1 d . . .
H2A H 0.0571 0.9925 1.0338 0.033 Uiso 1 1 calc R . .
C3 C 0.0711(2) 0.9044(5) 0.9802(3) 0.0206(16) Uani 1 1 d . . .
C4 C 0.0760(3) 0.8121(5) 0.9702(3) 0.0242(17) Uani 1 1 d . . .
H4A H 0.0833 0.7944 0.9392 0.029 Uiso 1 1 calc R . .
C5 C 0.0697(2) 0.7457(5) 1.0066(3) 0.0238(16) Uani 1 1 d . . .
C6 C 0.0593(3) 0.7743(6) 1.0529(3) 0.0293(17) Uani 1 1 d . . .
H6A H 0.0551 0.7308 1.0772 0.035 Uiso 1 1 calc R . .
C7 C 0.0452(3) 0.8890(6) 1.1169(3) 0.042(2) Uani 1 1 d . . .
C8 C 0.0476(3) 0.9962(6) 1.1882(3) 0.035(2) Uani 1 1 d . . .
H8A H 0.0264 0.9524 1.1974 0.042 Uiso 1 1 calc R . .
C9 C 0.0965(4) 0.9841(8) 1.2293(4) 0.073(3) Uani 1 1 d . . .
H9A H 0.1074 0.9231 1.2269 0.110 Uiso 1 1 calc R . .
H9B H 0.0952 0.9946 1.2656 0.110 Uiso 1 1 calc R . .
H9C H 0.1180 1.0269 1.2216 0.110 Uiso 1 1 calc R . .
C10 C 0.0268(3) 1.0917(6) 1.1890(3) 0.037(2) Uani 1 1 d . . .
C11 C 0.0815(3) 0.9774(5) 0.9450(3) 0.0271(17) Uani 1 1 d . . .
C12 C 0.0905(3) 1.0202(5) 0.8575(3) 0.032(2) Uani 1 1 d . . .
H12A H 0.0800 1.0815 0.8634 0.039 Uiso 1 1 calc R . .
C13 C 0.1449(3) 1.0206(8) 0.8694(3) 0.063(3) Uani 1 1 d . . .
H13A H 0.1604 1.0363 0.9071 0.094 Uiso 1 1 calc R . .
H13B H 0.1529 1.0646 0.8462 0.094 Uiso 1 1 calc R . .
H13C H 0.1551 0.9612 0.8622 0.094 Uiso 1 1 calc R . .
C14 C 0.0670(3) 0.9934(6) 0.7973(3) 0.036(2) Uani 1 1 d . . .
C15 C 0.0798(3) 0.6493(5) 0.9974(3) 0.0279(18) Uani 1 1 d . . .
C16 C 0.0766(3) 0.4883(5) 1.0212(3) 0.0251(16) Uani 1 1 d . . .
H16A H 0.0674 0.4715 0.9823 0.030 Uiso 1 1 calc R . .
C17 C 0.1293(3) 0.4688(6) 1.0485(3) 0.045(2) Uani 1 1 d . . .
H17A H 0.1476 0.5059 1.0320 0.068 Uiso 1 1 calc R . .
H17B H 0.1354 0.4056 1.0438 0.068 Uiso 1 1 calc R . .
H17C H 0.1380 0.4826 1.0869 0.068 Uiso 1 1 calc R . .
C18 C 0.0475(3) 0.4313(6) 1.0496(3) 0.0290(18) Uani 1 1 d . . .
C19 C 0.1923(2) 1.2590(6) 0.5890(2) 0.0250(16) Uani 1 1 d . . .
C20 C 0.1880(2) 1.2468(6) 0.5340(3) 0.0302(18) Uani 1 1 d . . .
H20A H 0.1858 1.1882 0.5195 0.036 Uiso 1 1 calc R . .
C21 C 0.1868(3) 1.3221(6) 0.5003(3) 0.0287(18) Uani 1 1 d . . .
C22 C 0.1901(3) 1.4083(5) 0.5214(3) 0.0278(18) Uani 1 1 d . . .
H22A H 0.1883 1.4586 0.4988 0.033 Uiso 1 1 calc R . .
C23 C 0.1961(3) 1.4207(5) 0.5765(3) 0.0297(18) Uani 1 1 d . . .
C24 C 0.1965(3) 1.3465(6) 0.6093(3) 0.0285(18) Uani 1 1 d . . .
H24A H 0.1996 1.3556 0.6461 0.034 Uiso 1 1 calc R . .
C25 C 0.1925(3) 1.1766(6) 0.6225(3) 0.0314(19) Uani 1 1 d . . .
C26 C 0.1724(3) 1.1142(6) 0.7004(3) 0.040(2) Uani 1 1 d . . .
H26A H 0.1977 1.0707 0.7014 0.048 Uiso 1 1 calc R . .
C27 C 0.1816(4) 1.1523(8) 0.7562(3) 0.075(4) Uani 1 1 d . . .
H27A H 0.2119 1.1827 0.7676 0.112 Uiso 1 1 calc R . .
H27B H 0.1819 1.1038 0.7814 0.112 Uiso 1 1 calc R . .
H27C H 0.1570 1.1950 0.7558 0.112 Uiso 1 1 calc R . .
C28 C 0.1252(3) 1.0643(6) 0.6820(3) 0.032(2) Uani 1 1 d . . .
C29 C 0.1836(3) 1.3055(6) 0.4402(3) 0.0301(19) Uani 1 1 d . . .
C30 C 0.1577(3) 1.2014(6) 0.3627(3) 0.035(2) Uani 1 1 d . . .
H30A H 0.1865 1.2218 0.3555 0.042 Uiso 1 1 calc R . .
C31 C 0.1564(3) 1.0979(7) 0.3624(3) 0.050(2) Uani 1 1 d . . .
H31A H 0.1837 1.0749 0.3908 0.075 Uiso 1 1 calc R . .
H31B H 0.1567 1.0759 0.3274 0.075 Uiso 1 1 calc R . .
H31C H 0.1279 1.0775 0.3689 0.075 Uiso 1 1 calc R . .
C32 C 0.1137(3) 1.2407(6) 0.3180(3) 0.0349(19) Uani 1 1 d . . .
C33 C 0.2015(3) 1.5126(6) 0.6023(3) 0.0322(19) Uani 1 1 d . . .
C34 C 0.1714(3) 1.6680(5) 0.5976(4) 0.039(2) Uani 1 1 d . . .
H34A H 0.1957 1.6710 0.6339 0.047 Uiso 1 1 calc R . .
C35 C 0.1834(4) 1.7382(7) 0.5600(5) 0.076(3) Uani 1 1 d . . .
H35A H 0.2137 1.7237 0.5561 0.113 Uiso 1 1 calc R . .
H35B H 0.1848 1.7979 0.5757 0.113 Uiso 1 1 calc R . .
H35C H 0.1594 1.7370 0.5246 0.113 Uiso 1 1 calc R . .
C36 C 0.1237(3) 1.6893(6) 0.6033(3) 0.038(2) Uani 1 1 d . . .
C37 C 0.1966(3) 0.8049(5) 1.0273(3) 0.0265(17) Uani 1 1 d . . .
C38 C 0.1916(3) 0.8886(6) 1.0488(3) 0.0306(19) Uani 1 1 d . . .
H38A H 0.1916 0.9409 1.0284 0.037 Uiso 1 1 calc R . .
C39 C 0.1868(3) 0.8967(6) 1.1008(3) 0.0294(18) Uani 1 1 d . . .
C40 C 0.1886(3) 0.8192(5) 1.1314(3) 0.0284(18) Uani 1 1 d . . .
H40A H 0.1863 0.8237 1.1666 0.034 Uiso 1 1 calc R . .
C41 C 0.1938(3) 0.7339(6) 1.1100(3) 0.0316(19) Uani 1 1 d . . .
C42 C 0.1983(3) 0.7291(5) 1.0582(3) 0.0313(19) Uani 1 1 d . . .
H42A H 0.2027 0.6725 1.0442 0.038 Uiso 1 1 calc R . .
C43 C 0.2024(3) 0.8027(6) 0.9717(3) 0.0334(19) Uani 1 1 d . . .
C44 C 0.1819(3) 0.7216(6) 0.8837(3) 0.042(2) Uani 1 1 d . . .
H44A H 0.2075 0.7596 0.8791 0.051 Uiso 1 1 calc R . .
C45 C 0.1928(4) 0.6211(8) 0.8751(4) 0.067(3) Uani 1 1 d . . .
H45A H 0.2226 0.6041 0.9016 0.101 Uiso 1 1 calc R . .
H45B H 0.1946 0.6134 0.8388 0.101 Uiso 1 1 calc R . .
H45C H 0.1679 0.5832 0.8795 0.101 Uiso 1 1 calc R . .
C46 C 0.1352(3) 0.7497(6) 0.8412(3) 0.045(2) Uani 1 1 d . . .
C47 C 0.1835(3) 0.9885(6) 1.1252(3) 0.0315(18) Uani 1 1 d . . .
C48 C 0.1659(3) 1.1497(5) 1.1075(3) 0.0294(18) Uani 1 1 d . . .
H48A H 0.1923 1.1583 1.1417 0.035 Uiso 1 1 calc R . .
C49 C 0.1735(3) 1.2131(6) 1.0616(3) 0.046(2) Uani 1 1 d . . .
H49A H 0.2021 1.1956 1.0546 0.069 Uiso 1 1 calc R . .
H49B H 0.1761 1.2754 1.0737 0.069 Uiso 1 1 calc R . .
H49C H 0.1469 1.2069 1.0286 0.069 Uiso 1 1 calc R . .
C50 C 0.1197(3) 1.1779(5) 1.1161(3) 0.0281(18) Uani 1 1 d . . .
C51 C 0.1996(3) 0.6458(6) 1.1419(3) 0.0327(19) Uani 1 1 d . . .
C52 C 0.1783(3) 0.5540(6) 1.2096(3) 0.036(2) Uani 1 1 d . . .
H52A H 0.2021 0.5125 1.2036 0.043 Uiso 1 1 calc R . .
C53 C 0.1939(3) 0.5814(7) 1.2711(3) 0.053(3) Uani 1 1 d . . .
H53A H 0.2236 0.6138 1.2805 0.080 Uiso 1 1 calc R . .
H53B H 0.1978 0.5275 1.2933 0.080 Uiso 1 1 calc R . .
H53C H 0.1701 0.6197 1.2775 0.080 Uiso 1 1 calc R . .
C54 C 0.1305(3) 0.5048(6) 1.1948(3) 0.033(2) Uani 1 1 d . . .
C55 C 0.0634(3) 0.3982(6) 0.4768(3) 0.0293(19) Uani 1 1 d . . .
C56 C 0.0676(3) 0.4263(6) 0.5300(3) 0.0300(19) Uani 1 1 d . . .
H56A H 0.0686 0.4880 0.5388 0.036 Uiso 1 1 calc R . .
C57 C 0.0704(3) 0.3597(5) 0.5697(3) 0.0270(18) Uani 1 1 d . . .
C58 C 0.0687(2) 0.2665(6) 0.5559(3) 0.0256(16) Uani 1 1 d . . .
H58A H 0.0704 0.2225 0.5825 0.031 Uiso 1 1 calc R . .
C59 C 0.0645(2) 0.2402(5) 0.5028(3) 0.0225(16) Uani 1 1 d . . .
C60 C 0.0617(2) 0.3069(5) 0.4632(3) 0.0255(17) Uani 1 1 d . . .
H60A H 0.0587 0.2898 0.4274 0.031 Uiso 1 1 calc R . .
C61 C 0.0673(3) 0.4741(6) 0.4380(3) 0.0350(19) Uani 1 1 d . . .
C62 C 0.0615(3) 0.5162(6) 0.3451(3) 0.040(2) Uani 1 1 d . . .
H62A H 0.0509 0.5767 0.3523 0.048 Uiso 1 1 calc R . .
C63 C 0.1136(3) 0.5212(9) 0.3468(4) 0.074(4) Uani 1 1 d . . .
H63A H 0.1332 0.5393 0.3828 0.111 Uiso 1 1 calc R . .
H63B H 0.1165 0.5649 0.3204 0.111 Uiso 1 1 calc R . .
H63C H 0.1235 0.4624 0.3383 0.111 Uiso 1 1 calc R . .
C64 C 0.0324(3) 0.4855(6) 0.2869(3) 0.038(2) Uani 1 1 d . . .
C65 C 0.0815(3) 0.3848(6) 0.6296(3) 0.034(2) Uani 1 1 d . . .
C66 C 0.0881(3) 0.4981(6) 0.6988(3) 0.039(2) Uani 1 1 d . . .
H66A H 0.0778 0.4517 0.7200 0.047 Uiso 1 1 calc R . .
C67 C 0.1416(4) 0.5118(9) 0.7237(4) 0.077(4) Uani 1 1 d . . .
H67A H 0.1576 0.4549 0.7236 0.115 Uiso 1 1 calc R . .
H67B H 0.1490 0.5335 0.7607 0.115 Uiso 1 1 calc R . .
H67C H 0.1520 0.5557 0.7023 0.115 Uiso 1 1 calc R . .
C68 C 0.0620(3) 0.5883(6) 0.7005(3) 0.039(2) Uani 1 1 d . . .
C69 C 0.0685(3) 0.1439(5) 0.4881(3) 0.0256(17) Uani 1 1 d . . .
C70 C 0.0724(3) -0.0166(5) 0.5150(3) 0.0313(18) Uani 1 1 d . . .
H70A H 0.0575 -0.0325 0.4762 0.038 Uiso 1 1 calc R . .
C71 C 0.1250(3) -0.0371(7) 0.5310(4) 0.060(3) Uani 1 1 d . . .
H71A H 0.1389 -0.0013 0.5088 0.090 Uiso 1 1 calc R . .
H71B H 0.1295 -0.1007 0.5253 0.090 Uiso 1 1 calc R . .
H71C H 0.1401 -0.0222 0.5690 0.090 Uiso 1 1 calc R . .
C72 C 0.0492(3) -0.0739(6) 0.5491(3) 0.0300(19) Uani 1 1 d . . .
N1 N 0.0483(2) 0.9745(5) 1.1334(2) 0.0373(17) Uani 1 1 d . . .
H1A H 0.0507 1.0174 1.1117 0.045 Uiso 1 1 calc R . .
N2 N 0.0778(2) 0.9564(4) 0.8935(2) 0.0321(16) Uani 1 1 d . . .
H2B H 0.0675 0.9032 0.8812 0.039 Uiso 1 1 calc R . .
N3 N 0.0664(2) 0.5852(4) 1.0259(2) 0.0275(15) Uani 1 1 d . . .
H3A H 0.0513 0.6011 1.0478 0.033 Uiso 1 1 calc R . .
N4 N 0.1729(2) 1.1869(5) 0.6619(2) 0.0353(16) Uani 1 1 d . . .
H4B H 0.1600 1.2384 0.6647 0.042 Uiso 1 1 calc R . .
N5 N 0.1591(2) 1.2336(5) 0.4169(2) 0.0358(17) Uani 1 1 d . . .
H5A H 0.1433 1.2043 0.4342 0.043 Uiso 1 1 calc R . .
N6 N 0.1718(2) 1.5767(5) 0.5750(3) 0.0398(18) Uani 1 1 d . . .
H6B H 0.1522 1.5642 0.5431 0.048 Uiso 1 1 calc R . .
N7 N 0.1803(2) 0.7341(5) 0.9393(2) 0.0381(17) Uani 1 1 d . . .
H7A H 0.1645 0.6956 0.9517 0.046 Uiso 1 1 calc R . .
N8 N 0.1654(2) 1.0571(4) 1.0898(2) 0.0316(16) Uani 1 1 d . . .
H8B H 0.1530 1.0448 1.0555 0.038 Uiso 1 1 calc R . .
N9 N 0.1751(3) 0.6347(5) 1.1761(3) 0.0416(18) Uani 1 1 d . . .
H9D H 0.1562 0.6777 1.1786 0.050 Uiso 1 1 calc R . .
N10 N 0.0558(2) 0.4534(4) 0.3840(2) 0.0331(16) Uani 1 1 d . . .
H10A H 0.0446 0.4001 0.3731 0.040 Uiso 1 1 calc R . .
N11 N 0.0753(2) 0.4689(5) 0.6417(2) 0.0352(17) Uani 1 1 d . . .
H11A H 0.0636 0.5077 0.6158 0.042 Uiso 1 1 calc R . .
N12 N 0.0634(2) 0.0799(4) 0.5220(2) 0.0300(16) Uani 1 1 d . . .
H12B H 0.0544 0.0958 0.5493 0.036 Uiso 1 1 calc R . .
O1 O 0.0353(4) 0.8271(5) 1.1428(3) 0.094(3) Uani 1 1 d . . .
O1W O -0.0279(2) 1.0482(4) 0.6592(2) 0.0410(14) Uani 1 1 d . . .
O2 O 0.0308(2) 1.1210(4) 1.2365(2) 0.0489(17) Uani 1 1 d . . .
O2W O -0.0364(2) 0.7238(4) 0.5498(2) 0.0478(16) Uani 1 1 d . . .
O3W O -0.0198(3) 0.7277(5) 0.7586(3) 0.067(2) Uani 1 1 d . . .
O3 O 0.0095(2) 1.1344(4) 1.1456(2) 0.0492(16) Uani 1 1 d . . .
O4 O 0.0938(2) 1.0531(4) 0.9648(2) 0.0401(15) Uani 1 1 d . . .
O4W O -0.0413(2) 0.2316(4) 0.0435(2) 0.0518(17) Uani 1 1 d . . .
O5 O 0.0679(2) 1.0475(5) 0.7612(2) 0.0489(17) Uani 1 1 d . . .
O5W O -0.0096(3) 0.6403(5) 0.1280(3) 0.080(2) Uani 1 1 d . . .
O6 O 0.0472(2) 0.9144(4) 0.7878(2) 0.0516(17) Uani 1 1 d . . .
O7 O 0.1008(2) 0.6298(4) 0.9635(2) 0.0421(15) Uani 1 1 d . . .
O7W O 0.2090(2) 1.1360(5) 0.2581(2) 0.0551(18) Uani 1 1 d . . .
O8 O 0.02212(19) 0.4716(4) 1.07283(19) 0.0356(13) Uani 1 1 d . . .
O8W O 0.2232(2) 1.3494(5) 0.3164(2) 0.0554(18) Uani 1 1 d . . .
O9 O 0.0529(2) 0.3461(4) 1.0482(2) 0.0372(14) Uani 1 1 d . . .
O9W O 0.2363(2) 1.3059(5) 0.2041(2) 0.062(2) Uani 1 1 d . . .
O10 O 0.2108(3) 1.1049(5) 0.6155(2) 0.0569(19) Uani 1 1 d . . .
O11 O 0.08808(19) 1.1063(4) 0.6592(2) 0.0341(13) Uani 1 1 d . . .
O12 O 0.1264(2) 0.9803(4) 0.6949(2) 0.0453(15) Uani 1 1 d . . .
O13 O 0.2043(2) 1.3574(4) 0.4178(2) 0.0456(16) Uani 1 1 d . . .
O14 O 0.07591(18) 1.2475(5) 0.3291(2) 0.0452(15) Uani 1 1 d . . .
O15 O 0.11703(18) 1.2574(5) 0.27151(19) 0.0428(15) Uani 1 1 d . . .
O16 O 0.2331(2) 1.5259(4) 0.6476(2) 0.0564(18) Uani 1 1 d . . .
O17 O 0.1223(2) 1.7444(4) 0.6393(2) 0.0496(16) Uani 1 1 d . . .
O18 O 0.0867(2) 1.6513(4) 0.5705(2) 0.0402(14) Uani 1 1 d . . .
O19 O 0.2266(3) 0.8597(5) 0.9588(2) 0.062(2) Uani 1 1 d . . .
O20 O 0.1359(2) 0.7713(6) 0.7945(2) 0.0599(19) Uani 1 1 d . . .
O21 O 0.0973(2) 0.7414(4) 0.8530(2) 0.0477(16) Uani 1 1 d . . .
O22 O 0.1984(3) 0.9999(4) 1.1753(2) 0.061(2) Uani 1 1 d . . .
O23 O 0.0814(2) 1.1521(4) 1.0833(2) 0.0370(14) Uani 1 1 d . . .
O24 O 0.12160(19) 1.2351(4) 1.1543(2) 0.0421(15) Uani 1 1 d . . .
O25 O 0.2274(2) 0.5884(4) 1.1352(2) 0.0532(17) Uani 1 1 d . . .
O26 O 0.0940(2) 0.5491(5) 1.1744(2) 0.0493(16) Uani 1 1 d . . .
O27 O 0.1307(2) 0.4207(4) 1.2066(2) 0.0462(16) Uani 1 1 d . . .
O28 O 0.0821(3) 0.5496(4) 0.4563(2) 0.058(2) Uani 1 1 d . . .
O29 O 0.0106(2) 0.4132(4) 0.2813(2) 0.0480(17) Uani 1 1 d . . .
O30 O 0.0327(3) 0.5382(4) 0.2487(2) 0.0582(19) Uani 1 1 d . . .
O31 O 0.0967(3) 0.3247(4) 0.6649(2) 0.060(2) Uani 1 1 d . . .
O32 O 0.0357(2) 0.6224(4) 0.6573(2) 0.0461(16) Uani 1 1 d . . .
O33 O 0.0685(3) 0.6187(5) 0.7482(3) 0.073(2) Uani 1 1 d . . .
O34 O 0.0782(2) 0.1251(4) 0.4454(2) 0.0436(16) Uani 1 1 d . . .
O35 O 0.0311(2) -0.0348(4) 0.5803(2) 0.0438(15) Uani 1 1 d . . .
O36 O 0.0509(2) -0.1587(4) 0.5428(2) 0.0423(15) Uani 1 1 d . . .
O37 O 0.02552(18) 0.8319(3) 0.67334(17) 0.0261(12) Uani 1 1 d . . .
O38 O 0.03717(19) 0.3452(4) 0.17811(18) 0.0306(13) Uani 1 1 d . . .
Cd1 Cd 0.04400(2) 0.97842(4) 0.67495(2) 0.02884(14) Uani 1 1 d . . .
Cd2 Cd 0.03833(2) 0.74948(4) 0.60743(2) 0.02952(14) Uani 1 1 d . . .
Cd3 Cd 0.05461(2) 0.76908(4) 0.75679(2) 0.04168(17) Uani 1 1 d . . .
Cd4 Cd 0.03136(2) 0.25669(4) 0.106970(19) 0.02935(13) Uani 1 1 d . . .
Cd5 Cd 0.01937(2) 0.49372(4) 0.16061(2) 0.03730(16) Uani 1 1 d . . .
Cd6 Cd 0.01926(2) 0.27327(4) 0.24499(2) 0.03985(16) Uani 1 1 d . . .
Cd7 Cd 0.17441(2) 1.28733(5) 0.23479(2) 0.03595(16) Uani 1 1 d . . .
O6W O -0.0439(3) 0.2309(6) 0.2692(4) 0.110(3) Uani 1 1 d U . .
O10W O 0.3087(2) 1.3511(5) 0.3006(3) 0.0580(18) Uani 1 1 d . . .
O11W O 0.2395(2) 1.4097(5) 0.1231(3) 0.0594(19) Uani 1 1 d . . .


_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 C2 1.394(10) . ?
C1 C6 1.387(11) . ?
C1 C7 1.517(10) . ?
C2 C3 1.399(9) . ?
C3 C4 1.394(10) . ?
C3 C11 1.496(10) . ?
C4 C5 1.404(10) . ?
C5 C6 1.389(9) . ?
C5 C15 1.479(10) . ?
C7 O1 1.216(10) . ?
C7 N1 1.317(11) . ?
C8 N1 1.453(8) . ?
C8 C9 1.506(12) . ?
C8 C10 1.535(12) . ?
C10 O3 1.239(10) . ?
C10 O2 1.262(9) . ?
C11 O4 1.227(9) . ?
C11 N2 1.331(8) . ?
C12 N2 1.451(9) . ?
C12 C14 1.530(9) . ?
C12 C13 1.545(12) . ?
C14 O5 1.228(10) . ?
C14 O6 1.287(11) . ?
C15 O7 1.258(8) . ?
C15 N3 1.330(9) . ?
C16 N3 1.465(9) . ?
C16 C17 1.521(10) . ?
C16 C18 1.545(10) . ?
C18 O9 1.262(10) . ?
C18 O8 1.252(9) . ?
C19 C24 1.376(11) . ?
C19 C20 1.391(9) . ?
C19 C25 1.484(10) . ?
C20 C21 1.397(11) . ?
C21 C22 1.367(11) . ?
C21 C29 1.539(9) . ?
C22 C23 1.385(10) . ?
C23 C24 1.375(11) . ?
C23 C33 1.487(11) . ?
C25 O10 1.222(10) . ?
C25 N4 1.331(9) . ?
C26 N4 1.460(10) . ?
C26 C27 1.482(12) . ?
C26 C28 1.516(11) . ?
C28 O11 1.234(9) . ?
C28 O12 1.272(10) . ?
C28 Cd1 2.674(8) . ?
C29 O13 1.231(9) . ?
C29 N5 1.311(10) . ?
C30 N5 1.460(9) . ?
C30 C31 1.519(12) . ?
C30 C32 1.547(11) . ?
C32 O14 1.246(9) . ?
C32 O15 1.257(8) . ?
C33 O16 1.255(9) . ?
C33 N6 1.325(10) . ?
C34 N6 1.460(10) . ?
C34 C36 1.504(11) . ?
C34 C35 1.531(12) . ?
C36 O17 1.242(10) . ?
C36 O18 1.278(10) . ?
C36 Cd2 2.720(9) 1_565 ?
C37 C42 1.357(10) . ?
C37 C38 1.374(11) . ?
C37 C43 1.497(10) . ?
C38 C39 1.395(10) . ?
C39 C40 1.375(11) . ?
C39 C47 1.502(11) . ?
C40 C41 1.396(10) . ?
C41 C42 1.385(9) . ?
C41 C51 1.509(11) . ?
C43 O19 1.216(9) . ?
C43 N7 1.337(10) . ?
C44 N7 1.457(9) . ?
C44 C46 1.521(12) . ?
C44 C45 1.540(13) . ?
C46 O20 1.250(9) . ?
C46 O21 1.263(10) . ?
C46 Cd3 2.680(9) . ?
C47 O22 1.232(8) . ?
C47 N8 1.347(9) . ?
C48 N8 1.431(9) . ?
C48 C50 1.517(10) . ?
C48 C49 1.574(10) . ?
C50 O23 1.236(9) . ?
C50 O24 1.281(9) . ?
C51 O25 1.229(9) . ?
C51 N9 1.320(10) . ?
C52 N9 1.450(10) . ?
C52 C54 1.526(12) . ?
C52 C53 1.552(11) . ?
C54 O26 1.228(9) . ?
C54 O27 1.271(10) . ?
C55 C60 1.381(11) . ?
C55 C56 1.395(10) . ?
C55 C61 1.526(11) . ?
C56 C57 1.398(10) . ?
C57 C58 1.409(11) . ?
C57 C65 1.513(10) . ?
C58 C59 1.387(9) . ?
C59 C60 1.396(10) . ?
C59 C69 1.477(10) . ?
C61 O28 1.227(10) . ?
C61 N10 1.353(9) . ?
C62 N10 1.412(9) . ?
C62 C63 1.534(12) . ?
C62 C64 1.535(11) . ?
C64 O29 1.226(10) . ?
C64 O30 1.254(9) . ?
C65 O31 1.242(9) . ?
C65 N11 1.299(10) . ?
C66 N11 1.460(9) . ?
C66 C67 1.523(13) . ?
C66 C68 1.541(11) . ?
C68 O32 1.239(10) . ?
C68 O33 1.263(10) . ?
C69 O34 1.253(8) . ?
C69 N12 1.324(9) . ?
C70 N12 1.462(10) . ?
C70 C71 1.513(11) . ?
C70 C72 1.529(10) . ?
C72 O36 1.258(10) . ?
C72 O35 1.241(9) . ?
O1W Cd1 2.285(5) . ?
O2 Cd6 2.281(6) 1_566 ?
O2W Cd2 2.268(6) . ?
O3W Cd3 2.306(7) . ?
O3 Cd4 2.246(6) 1_566 ?
O4W Cd4 2.278(5) . ?
O5 Cd1 2.333(5) . ?
O5W Cd5 2.367(7) . ?
O6 Cd3 2.311(6) . ?
O7W Cd7 2.437(6) . ?
O8 Cd5 2.310(5) 1_556 ?
O8W Cd7 2.318(6) . ?
O9 Cd4 2.245(5) 1_556 ?
O9W Cd7 2.238(5) . ?
O11 Cd1 2.395(5) . ?
O12 Cd1 2.332(6) . ?
O14 Cd6 2.304(5) 1_565 ?
O15 Cd7 2.243(5) . ?
O17 Cd2 2.361(6) 1_565 ?
O18 Cd2 2.433(5) 1_565 ?
O20 Cd3 2.295(6) . ?
O21 Cd3 2.424(5) . ?
O23 Cd4 2.348(5) 1_566 ?
O24 Cd7 2.289(5) 1_556 ?
O24 Cd4 2.581(5) 1_566 ?
O26 Cd5 2.278(6) 1_556 ?
O27 Cd7 2.330(6) 1_546 ?
O29 Cd6 2.303(6) . ?
O30 Cd5 2.267(5) . ?
O32 Cd2 2.279(6) . ?
O33 Cd3 2.267(7) . ?
O35 Cd1 2.350(5) 1_545 ?
O36 Cd2 2.264(5) 1_545 ?
O37 Cd1 2.214(5) . ?
O37 Cd2 2.214(4) . ?
O37 Cd3 2.239(4) . ?
O38 Cd4 2.206(5) . ?
O38 Cd6 2.225(5) . ?
O38 Cd5 2.252(5) . ?
Cd1 O35 2.350(5) 1_565 ?
Cd2 O36 2.264(5) 1_565 ?
Cd2 O17 2.361(6) 1_545 ?
Cd2 O18 2.433(6) 1_545 ?
Cd2 C36 2.720(9) 1_545 ?
Cd4 O3 2.246(6) 1_544 ?
Cd4 O9 2.245(5) 1_554 ?
Cd4 O23 2.348(5) 1_544 ?
Cd4 O24 2.581(5) 1_544 ?
Cd5 O26 2.278(6) 1_554 ?
Cd5 O8 2.310(5) 1_554 ?
Cd6 O6W 2.247(7) . ?
Cd6 O2 2.281(6) 1_544 ?
Cd6 O14 2.304(5) 1_545 ?
Cd7 O24 2.289(5) 1_554 ?
Cd7 O27 2.330(6) 1_564 ?

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
C2 C1 C6 118.8(6) . . ?
C2 C1 C7 123.8(7) . . ?
C6 C1 C7 117.4(6) . . ?
C3 C2 C1 120.5(7) . . ?
C2 C3 C4 119.6(7) . . ?
C2 C3 C11 118.1(7) . . ?
C4 C3 C11 122.0(6) . . ?
C5 C4 C3 120.5(6) . . ?
C6 C5 C4 118.4(7) . . ?
C6 C5 C15 122.6(7) . . ?
C4 C5 C15 118.6(6) . . ?
C5 C6 C1 122.1(7) . . ?
O1 C7 N1 122.5(7) . . ?
O1 C7 C1 118.3(8) . . ?
N1 C7 C1 119.2(7) . . ?
N1 C8 C9 110.2(7) . . ?
N1 C8 C10 110.2(6) . . ?
C9 C8 C10 113.5(8) . . ?
O3 C10 O2 125.6(8) . . ?
O3 C10 C8 120.1(7) . . ?
O2 C10 C8 114.2(7) . . ?
O4 C11 N2 122.7(7) . . ?
O4 C11 C3 119.2(6) . . ?
N2 C11 C3 118.0(7) . . ?
N2 C12 C14 110.8(7) . . ?
N2 C12 C13 110.3(7) . . ?
C14 C12 C13 107.9(6) . . ?
O5 C14 O6 123.9(7) . . ?
O5 C14 C12 119.1(8) . . ?
O6 C14 C12 117.0(7) . . ?
O7 C15 N3 121.6(7) . . ?
O7 C15 C5 120.0(7) . . ?
N3 C15 C5 118.4(6) . . ?
N3 C16 C17 110.7(7) . . ?
N3 C16 C18 108.9(6) . . ?
C17 C16 C18 109.2(6) . . ?
O9 C18 O8 125.7(7) . . ?
O9 C18 C16 115.3(7) . . ?
O8 C18 C16 119.1(7) . . ?
C24 C19 C20 118.4(7) . . ?
C24 C19 C25 123.7(6) . . ?
C20 C19 C25 117.9(8) . . ?
C19 C20 C21 120.4(8) . . ?
C22 C21 C20 120.0(7) . . ?
C22 C21 C29 121.3(7) . . ?
C20 C21 C29 118.7(7) . . ?
C21 C22 C23 119.9(7) . . ?
C24 C23 C22 119.9(7) . . ?
C24 C23 C33 117.7(7) . . ?
C22 C23 C33 122.4(7) . . ?
C23 C24 C19 121.5(7) . . ?
O10 C25 N4 122.2(7) . . ?
O10 C25 C19 122.4(7) . . ?
N4 C25 C19 115.4(7) . . ?
N4 C26 C27 110.1(8) . . ?
N4 C26 C28 110.6(7) . . ?
C27 C26 C28 110.4(7) . . ?
O11 C28 O12 123.6(8) . . ?
O11 C28 C26 120.1(8) . . ?
O12 C28 C26 116.1(8) . . ?
O11 C28 Cd1 63.6(4) . . ?
O12 C28 Cd1 60.7(4) . . ?
C26 C28 Cd1 166.3(5) . . ?
O13 C29 N5 124.8(7) . . ?
O13 C29 C21 119.6(7) . . ?
N5 C29 C21 115.5(7) . . ?
N5 C30 C31 108.7(6) . . ?
N5 C30 C32 110.3(6) . . ?
C31 C30 C32 110.8(7) . . ?
O14 C32 O15 123.7(7) . . ?
O14 C32 C30 117.9(6) . . ?
O15 C32 C30 118.2(7) . . ?
O16 C33 N6 123.6(8) . . ?
O16 C33 C23 119.8(8) . . ?
N6 C33 C23 116.6(7) . . ?
N6 C34 C36 110.9(7) . . ?
N6 C34 C35 109.4(7) . . ?
C36 C34 C35 109.9(7) . . ?
O17 C36 O18 123.2(8) . . ?
O17 C36 C34 118.0(8) . . ?
O18 C36 C34 118.8(8) . . ?
O17 C36 Cd2 60.1(4) . 1_565 ?
O18 C36 Cd2 63.4(4) . 1_565 ?
C34 C36 Cd2 172.4(6) . 1_565 ?
C42 C37 C38 119.0(6) . . ?
C42 C37 C43 123.2(7) . . ?
C38 C37 C43 117.7(7) . . ?
C37 C38 C39 121.3(8) . . ?
C38 C39 C40 118.9(8) . . ?
C38 C39 C47 121.2(7) . . ?
C40 C39 C47 119.8(6) . . ?
C39 C40 C41 120.2(6) . . ?
C42 C41 C40 118.9(7) . . ?
C42 C41 C51 116.8(7) . . ?
C40 C41 C51 124.1(6) . . ?
C37 C42 C41 121.7(7) . . ?
O19 C43 N7 124.0(7) . . ?
O19 C43 C37 120.6(7) . . ?
N7 C43 C37 115.4(7) . . ?
N7 C44 C46 111.2(7) . . ?
N7 C44 C45 109.6(7) . . ?
C46 C44 C45 109.8(7) . . ?
O20 C46 O21 123.2(8) . . ?
O20 C46 C44 117.8(8) . . ?
O21 C46 C44 118.6(7) . . ?
O20 C46 Cd3 58.7(4) . . ?
O21 C46 Cd3 64.6(4) . . ?
C44 C46 Cd3 169.0(6) . . ?
O22 C47 N8 122.4(7) . . ?
O22 C47 C39 120.6(7) . . ?
N8 C47 C39 116.9(6) . . ?
N8 C48 C50 112.7(7) . . ?
N8 C48 C49 108.2(6) . . ?
C50 C48 C49 107.7(6) . . ?
O23 C50 O24 121.8(7) . . ?
O23 C50 C48 119.6(7) . . ?
O24 C50 C48 118.2(7) . . ?
O25 C51 N9 123.2(8) . . ?
O25 C51 C41 118.4(7) . . ?
N9 C51 C41 118.4(7) . . ?
N9 C52 C54 111.1(7) . . ?
N9 C52 C53 109.7(7) . . ?
C54 C52 C53 108.9(6) . . ?
O26 C54 O27 123.3(9) . . ?
O26 C54 C52 118.7(8) . . ?
O27 C54 C52 117.9(7) . . ?
C60 C55 C56 121.4(7) . . ?
C60 C55 C61 123.0(7) . . ?
C56 C55 C61 115.2(7) . . ?
C57 C56 C55 118.5(7) . . ?
C56 C57 C58 120.3(7) . . ?
C56 C57 C65 121.2(7) . . ?
C58 C57 C65 118.1(6) . . ?
C59 C58 C57 120.2(7) . . ?
C60 C59 C58 119.4(7) . . ?
C60 C59 C69 118.2(6) . . ?
C58 C59 C69 122.0(7) . . ?
C55 C60 C59 120.3(7) . . ?
O28 C61 N10 122.6(7) . . ?
O28 C61 C55 119.9(7) . . ?
N10 C61 C55 117.4(7) . . ?
N10 C62 C63 111.2(7) . . ?
N10 C62 C64 110.0(7) . . ?
C63 C62 C64 106.7(7) . . ?
O29 C64 O30 125.3(8) . . ?
O29 C64 C62 118.6(7) . . ?
O30 C64 C62 116.1(8) . . ?
O31 C65 N11 123.0(7) . . ?
O31 C65 C57 118.7(7) . . ?
N11 C65 C57 118.3(7) . . ?
N11 C66 C67 111.0(7) . . ?
N11 C66 C68 108.0(7) . . ?
C67 C66 C68 110.0(8) . . ?
O32 C68 O33 125.8(8) . . ?
O32 C68 C66 120.0(7) . . ?
O33 C68 C66 114.1(7) . . ?
O34 C69 N12 122.0(7) . . ?
O34 C69 C59 119.7(7) . . ?
N12 C69 C59 118.2(6) . . ?
N12 C70 C71 111.9(7) . . ?
N12 C70 C72 109.1(6) . . ?
C71 C70 C72 110.5(7) . . ?
O36 C72 O35 125.8(7) . . ?
O36 C72 C70 115.1(7) . . ?
O35 C72 C70 119.1(7) . . ?
C7 N1 C8 120.0(7) . . ?
C11 N2 C12 122.2(7) . . ?
C15 N3 C16 122.3(6) . . ?
C25 N4 C26 122.5(7) . . ?
C29 N5 C30 122.4(7) . . ?
C33 N6 C34 121.9(7) . . ?
C43 N7 C44 122.9(7) . . ?
C47 N8 C48 122.2(6) . . ?
C51 N9 C52 123.5(7) . . ?
C61 N10 C62 122.2(7) . . ?
C65 N11 C66 120.6(7) . . ?
C69 N12 C70 122.7(6) . . ?
C10 O2 Cd6 117.1(5) . 1_566 ?
C10 O3 Cd4 135.0(6) . 1_566 ?
C14 O5 Cd1 111.5(6) . . ?
C14 O6 Cd3 143.7(6) . . ?
C18 O8 Cd5 138.6(5) . 1_556 ?
C18 O9 Cd4 119.5(5) . 1_556 ?
C28 O11 Cd1 88.9(5) . . ?
C28 O12 Cd1 90.9(5) . . ?
C32 O14 Cd6 103.7(4) . 1_565 ?
C32 O15 Cd7 138.1(5) . . ?
C36 O17 Cd2 92.8(5) . 1_565 ?
C36 O18 Cd2 88.5(5) . 1_565 ?
C46 O20 Cd3 93.5(5) . . ?
C46 O21 Cd3 87.3(5) . . ?
C50 O23 Cd4 98.3(5) . 1_566 ?
C50 O24 Cd7 139.7(5) . 1_556 ?
C50 O24 Cd4 86.3(4) . 1_566 ?
Cd7 O24 Cd4 133.7(2) 1_556 1_566 ?
C54 O26 Cd5 124.0(6) . 1_556 ?
C54 O27 Cd7 147.9(6) . 1_546 ?
C64 O29 Cd6 134.1(5) . . ?
C64 O30 Cd5 124.4(6) . . ?
C68 O32 Cd2 135.1(6) . . ?
C68 O33 Cd3 117.6(6) . . ?
C72 O35 Cd1 138.5(5) . 1_545 ?
C72 O36 Cd2 118.0(5) . 1_545 ?
Cd1 O37 Cd2 116.19(19) . . ?
Cd1 O37 Cd3 111.4(2) . . ?
Cd2 O37 Cd3 113.7(2) . . ?
Cd4 O38 Cd6 112.9(2) . . ?
Cd4 O38 Cd5 116.9(2) . . ?
Cd6 O38 Cd5 120.9(2) . . ?
O37 Cd1 O1W 102.7(2) . . ?
O37 Cd1 O5 115.86(19) . . ?
O1W Cd1 O5 87.4(2) . . ?
O37 Cd1 O12 104.6(2) . . ?
O1W Cd1 O12 152.7(2) . . ?
O5 Cd1 O12 79.1(2) . . ?
O37 Cd1 O35 86.78(18) . 1_565 ?
O1W Cd1 O35 91.3(2) . 1_565 ?
O5 Cd1 O35 157.1(2) . 1_565 ?
O12 Cd1 O35 92.2(2) . 1_565 ?
O37 Cd1 O11 154.43(18) . . ?
O1W Cd1 O11 98.6(2) . . ?
O5 Cd1 O11 78.8(2) . . ?
O12 Cd1 O11 55.7(2) . . ?
O35 Cd1 O11 78.72(19) 1_565 . ?
O37 Cd1 C28 132.1(2) . . ?
O1W Cd1 C28 124.9(2) . . ?
O5 Cd1 C28 75.0(2) . . ?
O12 Cd1 C28 28.4(2) . . ?
O35 Cd1 C28 87.2(2) 1_565 . ?
O11 Cd1 C28 27.5(2) . . ?
O37 Cd2 O36 110.41(19) . 1_565 ?
O37 Cd2 O2W 102.6(2) . . ?
O36 Cd2 O2W 88.6(2) 1_565 . ?
O37 Cd2 O32 88.3(2) . . ?
O36 Cd2 O32 160.8(2) 1_565 . ?
O2W Cd2 O32 91.6(2) . . ?
O37 Cd2 O17 100.00(19) . 1_545 ?
O36 Cd2 O17 82.4(2) 1_565 1_545 ?
O2W Cd2 O17 157.4(2) . 1_545 ?
O32 Cd2 O17 90.2(2) . 1_545 ?
O37 Cd2 O18 153.06(19) . 1_545 ?
O36 Cd2 O18 78.8(2) 1_565 1_545 ?
O2W Cd2 O18 102.9(2) . 1_545 ?
O32 Cd2 O18 82.4(2) . 1_545 ?
O17 Cd2 O18 55.05(19) 1_545 1_545 ?
O37 Cd2 C36 126.9(2) . 1_545 ?
O36 Cd2 C36 77.7(2) 1_565 1_545 ?
O2W Cd2 C36 130.4(2) . 1_545 ?
O32 Cd2 C36 87.6(2) . 1_545 ?
O17 Cd2 C36 27.1(2) 1_545 1_545 ?
O18 Cd2 C36 28.0(2) 1_545 1_545 ?
O37 Cd3 O33 109.5(2) . . ?
O37 Cd3 O20 115.33(19) . . ?
O33 Cd3 O20 81.6(3) . . ?
O37 Cd3 O3W 93.0(2) . . ?
O33 Cd3 O3W 87.2(3) . . ?
O20 Cd3 O3W 151.6(2) . . ?
O37 Cd3 O6 84.35(19) . . ?
O33 Cd3 O6 166.2(2) . . ?
O20 Cd3 O6 92.6(3) . . ?
O3W Cd3 O6 92.1(2) . . ?
O37 Cd3 O21 164.1(2) . . ?
O33 Cd3 O21 83.4(2) . . ?
O20 Cd3 O21 55.80(19) . . ?
O3W Cd3 O21 97.1(2) . . ?
O6 Cd3 O21 83.0(2) . . ?
O37 Cd3 C46 142.1(2) . . ?
O33 Cd3 C46 80.3(3) . . ?
O20 Cd3 C46 27.8(2) . . ?
O3W Cd3 C46 124.5(3) . . ?
O6 Cd3 C46 88.7(3) . . ?
O21 Cd3 C46 28.1(2) . . ?
O38 Cd4 O3 93.4(2) . 1_544 ?
O38 Cd4 O9 104.63(19) . 1_554 ?
O3 Cd4 O9 161.9(2) 1_544 1_554 ?
O38 Cd4 O4W 119.5(2) . . ?
O3 Cd4 O4W 81.1(2) 1_544 . ?
O9 Cd4 O4W 91.2(2) 1_554 . ?
O38 Cd4 O23 135.47(19) . 1_544 ?
O3 Cd4 O23 83.8(2) 1_544 1_544 ?
O9 Cd4 O23 82.3(2) 1_554 1_544 ?
O4W Cd4 O23 104.0(2) . 1_544 ?
O38 Cd4 O24 83.60(18) . 1_544 ?
O3 Cd4 O24 95.6(2) 1_544 1_544 ?
O9 Cd4 O24 85.0(2) 1_554 1_544 ?
O4W Cd4 O24 156.7(2) . 1_544 ?
O23 Cd4 O24 52.76(17) 1_544 1_544 ?
O38 Cd5 O30 97.14(19) . . ?
O38 Cd5 O26 99.2(2) . 1_554 ?
O30 Cd5 O26 83.9(2) . 1_554 ?
O38 Cd5 O8 88.86(18) . 1_554 ?
O30 Cd5 O8 165.5(2) . 1_554 ?
O26 Cd5 O8 82.1(2) 1_554 1_554 ?
O38 Cd5 O5W 169.9(2) . . ?
O30 Cd5 O5W 91.1(2) . . ?
O26 Cd5 O5W 87.5(3) 1_554 . ?
O8 Cd5 O5W 84.5(2) 1_554 . ?
O38 Cd6 O6W 140.8(3) . . ?
O38 Cd6 O2 108.00(18) . 1_544 ?
O6W Cd6 O2 85.5(3) . 1_544 ?
O38 Cd6 O29 88.67(19) . . ?
O6W Cd6 O29 85.5(3) . . ?
O2 Cd6 O29 162.07(19) 1_544 . ?
O38 Cd6 O14 121.33(19) . 1_545 ?
O6W Cd6 O14 96.7(3) . 1_545 ?
O2 Cd6 O14 81.0(2) 1_544 1_545 ?
O29 Cd6 O14 84.7(2) . 1_545 ?
O9W Cd7 O15 173.9(2) . . ?
O9W Cd7 O24 97.1(2) . 1_554 ?
O15 Cd7 O24 85.61(19) . 1_554 ?
O9W Cd7 O8W 85.8(2) . . ?
O15 Cd7 O8W 91.92(19) . . ?
O24 Cd7 O8W 175.2(2) 1_554 . ?
O9W Cd7 O27 103.1(2) . 1_564 ?
O15 Cd7 O27 82.6(2) . 1_564 ?
O24 Cd7 O27 81.3(2) 1_554 1_564 ?
O8W Cd7 O27 94.3(2) . 1_564 ?
O9W Cd7 O7W 82.4(2) . . ?
O15 Cd7 O7W 92.0(2) . . ?
O24 Cd7 O7W 91.7(2) 1_554 . ?
O8W Cd7 O7W 92.5(2) . . ?
O27 Cd7 O7W 171.5(2) 1_564 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.207
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.095
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.049 0.476 876 177 ' '
2 0.750 -0.076 0.835 876 177 ' '
3 0.500 0.083 0.500 7 2 ' '
4 0.000 0.583 0.500 7 2 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2054913'
loop_
_audit_author_name
_audit_author_address
'Yang Li'
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-01-10 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H72 Cd7 N12 O47, 2(O)'
_chemical_formula_sum            'C72 H72 Cd7 N12 O49'
_chemical_formula_weight         2676.29
_chemical_absolute_configuration rm

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           monoclinic
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   29.771(6)
_cell_length_b                   14.658(3)
_cell_length_c                   25.708(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.927(4)
_cell_angle_gamma                90.00
_cell_volume                     10612(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    17394
_cell_measurement_theta_min      2.1145
_cell_measurement_theta_max      27.5204

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5264.0
_exptl_absorpt_coefficient_mu    1.469
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_process_details   ?

_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  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31309
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         27.50
_reflns_number_total             24383
_reflns_number_gt                20589
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1069P)²+64.3582P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_number_reflns         16834
_refine_ls_number_parameters     1261
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0556
_refine_ls_wR_factor_ref         0.1581
_refine_ls_wR_factor_gt          0.1535
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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 0.9455(3) 0.1328(6) -0.0639(4) 0.0325(17) Uani 1 1 d . . .
C2 C 0.9395(3) 0.0685(6) -0.0269(3) 0.0347(19) Uani 1 1 d . . .
H2A H 0.9417 0.0068 -0.0343 0.042 Uiso 1 1 calc R . .
C3 C 0.9304(3) 0.0935(6) 0.0203(3) 0.0269(16) Uani 1 1 d . . .
C4 C 0.9254(3) 0.1883(5) 0.0307(3) 0.0336(18) Uani 1 1 d . . .
H4A H 0.9187 0.2064 0.0621 0.040 Uiso 1 1 calc R . .
C5 C 0.9307(3) 0.2528(6) -0.0063(3) 0.0307(16) Uani 1 1 d . . .
C6 C 0.9416(3) 0.2256(6) -0.0525(3) 0.0357(18) Uani 1 1 d . . .
H6A H 0.9463 0.2695 -0.0763 0.043 Uiso 1 1 calc R . .
C7 C 0.9557(4) 0.1106(7) -0.1155(4) 0.050(3) Uani 1 1 d . . .
C8 C 0.9521(3) 0.0026(6) -0.1880(4) 0.0384(19) Uani 1 1 d . . .
H8A H 0.9735 0.0456 -0.1973 0.046 Uiso 1 1 calc R . .
C9 C 0.9048(6) 0.0137(11) -0.2292(5) 0.085(5) Uani 1 1 d . . .
H9A H 0.8935 0.0745 -0.2271 0.128 Uiso 1 1 calc R . .
H9B H 0.8833 -0.0295 -0.2221 0.128 Uiso 1 1 calc R . .
H9C H 0.9068 0.0033 -0.2652 0.128 Uiso 1 1 calc R . .
C10 C 0.9718(3) -0.0923(6) -0.1888(4) 0.038(2) Uani 1 1 d . . .
C11 C 0.9189(3) 0.0213(5) 0.0552(3) 0.0287(16) Uani 1 1 d . . .
C12 C 0.9114(3) -0.0197(6) 0.1440(3) 0.0349(18) Uani 1 1 d . . .
H12A H 0.9221 -0.0811 0.1387 0.042 Uiso 1 1 calc R . .
C13 C 0.8564(4) -0.0198(11) 0.1323(4) 0.068(4) Uani 1 1 d . . .
H13A H 0.8406 -0.0355 0.0945 0.102 Uiso 1 1 calc R . .
H13B H 0.8464 0.0398 0.1396 0.102 Uiso 1 1 calc R . .
H13C H 0.8485 -0.0637 0.1557 0.102 Uiso 1 1 calc R . .
C14 C 0.9344(3) 0.0100(7) 0.2032(3) 0.039(2) Uani 1 1 d . . .
C15 C 0.9209(3) 0.3504(5) 0.0039(3) 0.0316(18) Uani 1 1 d . . .
C16 C 0.9249(3) 0.5109(5) -0.0207(3) 0.0330(17) Uani 1 1 d . . .
H16A H 0.9357 0.5272 0.0184 0.040 Uiso 1 1 calc R . .
C17 C 0.8703(4) 0.5338(8) -0.0459(5) 0.056(3) Uani 1 1 d . . .
H17A H 0.8527 0.4961 -0.0289 0.084 Uiso 1 1 calc R . .
H17B H 0.8599 0.5223 -0.0848 0.084 Uiso 1 1 calc R . .
H17C H 0.8652 0.5968 -0.0394 0.084 Uiso 1 1 calc R . .
C18 C 0.9527(3) 0.5682(6) -0.0499(3) 0.035(2) Uani 1 1 d . . .
C19 C 0.8081(3) -0.2559(7) 0.4129(3) 0.0321(16) Uani 1 1 d . . .
C20 C 0.8130(3) -0.2452(6) 0.4669(3) 0.0315(16) Uani 1 1 d . . .
H20A H 0.8162 -0.1869 0.4818 0.038 Uiso 1 1 calc R . .
C21 C 0.8134(3) -0.3199(6) 0.5001(3) 0.0314(17) Uani 1 1 d . . .
C22 C 0.8099(3) -0.4071(6) 0.4781(3) 0.0313(17) Uani 1 1 d . . .
H22A H 0.8107 -0.4576 0.5003 0.038 Uiso 1 1 calc R . .
C23 C 0.8052(3) -0.4188(6) 0.4239(4) 0.0358(19) Uani 1 1 d . . .
C24 C 0.8040(3) -0.3439(6) 0.3911(4) 0.0291(16) Uani 1 1 d . . .
H24A H 0.8004 -0.3520 0.3541 0.035 Uiso 1 1 calc R . .
C25 C 0.8072(3) -0.1763(6) 0.3778(3) 0.0337(18) Uani 1 1 d . . .
C26 C 0.8273(3) -0.1102(7) 0.3006(4) 0.042(2) Uani 1 1 d . . .
H26A H 0.8021 -0.0666 0.2996 0.050 Uiso 1 1 calc R . .
C27 C 0.8181(5) -0.1506(12) 0.2445(4) 0.084(5) Uani 1 1 d . . .
H27A H 0.7879 -0.1809 0.2333 0.126 Uiso 1 1 calc R . .
H27B H 0.8426 -0.1938 0.2456 0.126 Uiso 1 1 calc R . .
H27C H 0.8179 -0.1030 0.2188 0.126 Uiso 1 1 calc R . .
C28 C 0.8746(3) -0.0617(7) 0.3185(4) 0.039(2) Uani 1 1 d . . .
C29 C 0.8173(3) -0.3059(6) 0.5603(3) 0.0347(18) Uani 1 1 d . . .
C30 C 0.8432(3) -0.2054(7) 0.6381(4) 0.0377(19) Uani 1 1 d . . .
H30A H 0.8146 -0.2263 0.6454 0.045 Uiso 1 1 calc R . .
C31 C 0.8443(4) -0.1011(8) 0.6388(4) 0.053(3) Uani 1 1 d . . .
H31A H 0.8169 -0.0782 0.6104 0.080 Uiso 1 1 calc R . .
H31B H 0.8726 -0.0802 0.6324 0.080 Uiso 1 1 calc R . .
H31C H 0.8439 -0.0796 0.6739 0.080 Uiso 1 1 calc R . .
C32 C 0.8868(3) -0.2411(7) 0.6830(4) 0.040(2) Uani 1 1 d . . .
C33 C 0.7984(4) -0.5107(7) 0.3967(4) 0.043(2) Uani 1 1 d . . .
C34 C 0.8284(3) -0.6670(6) 0.4037(4) 0.044(2) Uani 1 1 d . . .
H34A H 0.8043 -0.6701 0.3672 0.053 Uiso 1 1 calc R . .
C35 C 0.8157(5) -0.7386(8) 0.4390(7) 0.080(4) Uani 1 1 d . . .
H35A H 0.7855 -0.7241 0.4429 0.119 Uiso 1 1 calc R . .
H35B H 0.8396 -0.7397 0.4746 0.119 Uiso 1 1 calc R . .
H35C H 0.8140 -0.7973 0.4219 0.119 Uiso 1 1 calc R . .
C36 C 0.8765(3) -0.6876(7) 0.3964(4) 0.042(2) Uani 1 1 d . . .
C37 C 0.8048(3) 0.1937(6) -0.0256(3) 0.0316(17) Uani 1 1 d . . .
C38 C 0.8082(3) 0.1098(6) -0.0483(3) 0.0349(18) Uani 1 1 d . . .
H38A H 0.8069 0.0571 -0.0287 0.042 Uiso 1 1 calc R . .
C39 C 0.8133(4) 0.1022(6) -0.0992(3) 0.038(2) Uani 1 1 d . . .
C40 C 0.8120(3) 0.1796(6) -0.1296(4) 0.0371(19) Uani 1 1 d . . .
H40A H 0.8147 0.1749 -0.1646 0.044 Uiso 1 1 calc R . .
C41 C 0.8066(3) 0.2661(6) -0.1086(3) 0.0352(18) Uani 1 1 d . . .
C42 C 0.8027(3) 0.2711(6) -0.0563(3) 0.0356(19) Uani 1 1 d . . .
H42A H 0.7986 0.3275 -0.0420 0.043 Uiso 1 1 calc R . .
C43 C 0.7977(4) 0.1971(6) 0.0284(4) 0.043(2) Uani 1 1 d . . .
C44 C 0.8191(3) 0.2773(8) 0.1190(4) 0.047(2) Uani 1 1 d . . .
H44A H 0.7941 0.2377 0.1235 0.056 Uiso 1 1 calc R . .
C45 C 0.8071(5) 0.3775(10) 0.1268(5) 0.076(4) Uani 1 1 d . . .
H45A H 0.7772 0.3931 0.1000 0.114 Uiso 1 1 calc R . .
H45B H 0.8315 0.4164 0.1223 0.114 Uiso 1 1 calc R . .
H45C H 0.8051 0.3855 0.1631 0.114 Uiso 1 1 calc R . .
C46 C 0.8667(3) 0.2504(8) 0.1609(4) 0.045(2) Uani 1 1 d . . .
C47 C 0.8167(3) 0.0108(6) -0.1244(3) 0.0343(18) Uani 1 1 d . . .
C48 C 0.8333(3) -0.1510(6) -0.1072(4) 0.0360(19) Uani 1 1 d . . .
H48A H 0.8069 -0.1588 -0.1416 0.043 Uiso 1 1 calc R . .
C49 C 0.8261(4) -0.2137(7) -0.0626(4) 0.046(2) Uani 1 1 d . . .
H49A H 0.7975 -0.1966 -0.0554 0.069 Uiso 1 1 calc R . .
H49B H 0.8527 -0.2079 -0.0295 0.069 Uiso 1 1 calc R . .
H49C H 0.8235 -0.2758 -0.0751 0.069 Uiso 1 1 calc R . .
C50 C 0.8810(3) -0.1812(6) -0.1154(4) 0.0361(19) Uani 1 1 d . . .
C51 C 0.7994(4) 0.3531(6) -0.1409(4) 0.042(2) Uani 1 1 d . . .
C52 C 0.8205(4) 0.4444(7) -0.2086(4) 0.045(2) Uani 1 1 d . . .
H52A H 0.7961 0.4846 -0.2031 0.054 Uiso 1 1 calc R . .
C53 C 0.8068(4) 0.4153(10) -0.2708(4) 0.066(4) Uani 1 1 d . . .
H53A H 0.7773 0.3827 -0.2813 0.099 Uiso 1 1 calc R . .
H53B H 0.8312 0.3768 -0.2756 0.099 Uiso 1 1 calc R . .
H53C H 0.8036 0.4687 -0.2933 0.099 Uiso 1 1 calc R . .
C54 C 0.8688(3) 0.4961(7) -0.1953(3) 0.0373(19) Uani 1 1 d . . .
C55 C 0.9361(3) 0.6005(6) 0.5230(3) 0.0319(17) Uani 1 1 d . . .
C56 C 0.9325(3) 0.5751(6) 0.4702(3) 0.0342(19) Uani 1 1 d . . .
H56A H 0.9320 0.5136 0.4613 0.041 Uiso 1 1 calc R . .
C57 C 0.9297(3) 0.6412(5) 0.4296(3) 0.0285(16) Uani 1 1 d . . .
C58 C 0.9318(3) 0.7331(6) 0.4439(3) 0.0304(16) Uani 1 1 d . . .
H58A H 0.9308 0.7772 0.4175 0.036 Uiso 1 1 calc R . .
C59 C 0.9355(3) 0.7598(5) 0.4971(3) 0.0259(15) Uani 1 1 d . . .
C60 C 0.9385(3) 0.6933(5) 0.5367(3) 0.0263(15) Uani 1 1 d . . .
H60A H 0.9422 0.7106 0.5726 0.032 Uiso 1 1 calc R . .
C61 C 0.9321(3) 0.5263(6) 0.5619(3) 0.0365(19) Uani 1 1 d . . .
C62 C 0.9359(3) 0.4830(7) 0.6544(3) 0.039(2) Uani 1 1 d . . .
H62A H 0.9461 0.4223 0.6468 0.047 Uiso 1 1 calc R . .
C63 C 0.8843(6) 0.4793(13) 0.6523(6) 0.086(5) Uani 1 1 d . . .
H63A H 0.8648 0.4611 0.6162 0.130 Uiso 1 1 calc R . .
H63B H 0.8746 0.5384 0.6606 0.130 Uiso 1 1 calc R . .
H63C H 0.8810 0.4359 0.6788 0.130 Uiso 1 1 calc R . .
C64 C 0.9668(4) 0.5140(6) 0.7133(3) 0.042(2) Uani 1 1 d . . .
C65 C 0.9183(4) 0.6179(6) 0.3705(3) 0.038(2) Uani 1 1 d . . .
C66 C 0.9130(3) 0.5024(7) 0.3011(4) 0.041(2) Uani 1 1 d . . .
H66A H 0.9228 0.5491 0.2798 0.049 Uiso 1 1 calc R . .
C67 C 0.8602(5) 0.4882(12) 0.2768(5) 0.083(5) Uani 1 1 d . . .
H67A H 0.8442 0.5451 0.2767 0.125 Uiso 1 1 calc R . .
H67B H 0.8501 0.4443 0.2984 0.125 Uiso 1 1 calc R . .
H67C H 0.8527 0.4664 0.2398 0.125 Uiso 1 1 calc R . .
C68 C 0.9398(4) 0.4137(6) 0.2994(4) 0.043(2) Uani 1 1 d . . .
C69 C 0.9309(3) 0.8565(6) 0.5125(3) 0.0324(18) Uani 1 1 d . . .
C70 C 0.9285(3) 1.0180(5) 0.4859(4) 0.0359(18) Uani 1 1 d . . .
H70A H 0.9436 1.0329 0.5249 0.043 Uiso 1 1 calc R . .
C71 C 0.8761(5) 1.0374(8) 0.4701(6) 0.065(3) Uani 1 1 d . . .
H71A H 0.8626 1.0014 0.4924 0.098 Uiso 1 1 calc R . .
H71B H 0.8610 1.0222 0.4320 0.098 Uiso 1 1 calc R . .
H71C H 0.8713 1.1010 0.4756 0.098 Uiso 1 1 calc R . .
C72 C 0.9508(3) 1.0765(6) 0.4515(3) 0.0363(19) Uani 1 1 d . . .
N1 N 0.9519(3) 0.0246(5) -0.1332(3) 0.0388(17) Uani 1 1 d . . .
H1A H 0.9494 -0.0186 -0.1117 0.047 Uiso 1 1 calc R . .
N2 N 0.9228(3) 0.0435(5) 0.1076(3) 0.0356(16) Uani 1 1 d . . .
H2B H 0.9325 0.0972 0.1194 0.043 Uiso 1 1 calc R . .
N3 N 0.9341(3) 0.4145(5) -0.0257(3) 0.0332(15) Uani 1 1 d . . .
H3A H 0.9484 0.3979 -0.0483 0.040 Uiso 1 1 calc R . .
N4 N 0.8271(3) -0.1843(5) 0.3387(3) 0.0395(17) Uani 1 1 d . . .
H4B H 0.8404 -0.2352 0.3356 0.047 Uiso 1 1 calc R . .
N5 N 0.8415(3) -0.2355(6) 0.5842(3) 0.0419(18) Uani 1 1 d . . .
H5A H 0.8573 -0.2054 0.5671 0.050 Uiso 1 1 calc R . .
N6 N 0.8277(3) -0.5757(5) 0.4238(3) 0.0412(17) Uani 1 1 d . . .
H6B H 0.8476 -0.5623 0.4554 0.049 Uiso 1 1 calc R . .
N7 N 0.8222(3) 0.2650(6) 0.0623(3) 0.048(2) Uani 1 1 d . . .
H7A H 0.8398 0.3013 0.0509 0.057 Uiso 1 1 calc R . .
N8 N 0.8351(3) -0.0579(5) -0.0888(3) 0.0357(16) Uani 1 1 d . . .
H8B H 0.8481 -0.0457 -0.0545 0.043 Uiso 1 1 calc R . .
N9 N 0.8251(3) 0.3633(6) -0.1761(4) 0.0474(19) Uani 1 1 d . . .
H9D H 0.8441 0.3207 -0.1787 0.057 Uiso 1 1 calc R . .
N10 N 0.9429(3) 0.5475(5) 0.6156(3) 0.0397(18) Uani 1 1 d . . .
H10A H 0.9543 0.6006 0.6268 0.048 Uiso 1 1 calc R . .
N11 N 0.9261(3) 0.5317(5) 0.3577(3) 0.0395(18) Uani 1 1 d . . .
H11A H 0.9391 0.4935 0.3836 0.047 Uiso 1 1 calc R . .
N12 N 0.9362(3) 0.9212(5) 0.4775(3) 0.0372(17) Uani 1 1 d . . .
H12B H 0.9443 0.9052 0.4497 0.045 Uiso 1 1 calc R . .
O1 O 0.9644(5) 0.1713(6) -0.1427(4) 0.100(4) Uani 1 1 d . . .
O1W O 1.0277(2) -0.0468(5) 0.3410(3) 0.0466(16) Uani 1 1 d . . .
O2 O 0.9696(3) -0.1229(5) -0.2364(3) 0.055(2) Uani 1 1 d . . .
O2W O 1.0358(3) 0.2784(5) 0.4507(3) 0.0516(18) Uani 1 1 d . . .
O3W O 1.0222(3) 0.2727(6) 0.2443(4) 0.071(3) Uani 1 1 d . . .
O3 O 0.9898(3) -0.1342(5) -0.1454(3) 0.0572(19) Uani 1 1 d . . .
O4 O 0.9056(3) -0.0542(4) 0.0356(2) 0.0432(15) Uani 1 1 d . . .
O4W O 1.0407(3) 0.7661(6) 0.9558(3) 0.060(2) Uani 1 1 d . . .
O5 O 0.9326(3) -0.0456(6) 0.2401(3) 0.0535(18) Uani 1 1 d . . .
O5W O 1.0056(4) 0.3569(6) 0.8714(3) 0.077(3) Uani 1 1 d . . .
O6 O 0.9536(3) 0.0866(5) 0.2124(3) 0.058(2) Uani 1 1 d . . .
O7 O 0.9013(3) 0.3698(4) 0.0377(3) 0.0453(16) Uani 1 1 d . . .
O7W O 0.7921(4) -0.1381(6) 0.7430(3) 0.069(2) Uani 1 1 d . . .
O8 O 0.9775(3) 0.5276(5) -0.0729(3) 0.0435(15) Uani 1 1 d . . .
O8W O 0.7768(3) -0.3489(7) 0.6844(3) 0.065(2) Uani 1 1 d . . .
O9 O 0.9476(3) 0.6525(4) -0.0480(3) 0.0423(15) Uani 1 1 d . . .
O9W O 0.7639(3) -0.3069(7) 0.7947(3) 0.071(2) Uani 1 1 d . . .
O10 O 0.7893(3) -0.1040(5) 0.3858(3) 0.0552(19) Uani 1 1 d . . .
O11 O 0.9120(2) -0.1039(4) 0.3410(3) 0.0399(14) Uani 1 1 d . . .
O12 O 0.8738(3) 0.0220(5) 0.3061(3) 0.0492(16) Uani 1 1 d . . .
O13 O 0.7952(3) -0.3584(5) 0.5802(3) 0.0498(17) Uani 1 1 d . . .
O14 O 0.9253(2) -0.2491(6) 0.6720(3) 0.0518(17) Uani 1 1 d . . .
O15 O 0.8833(2) -0.2589(6) 0.7290(3) 0.0482(16) Uani 1 1 d . . .
O16 O 0.7676(3) -0.5247(5) 0.3521(3) 0.061(2) Uani 1 1 d . . .
O17 O 0.8780(3) -0.7442(6) 0.3608(3) 0.0563(19) Uani 1 1 d . . .
O18 O 0.9130(2) -0.6513(5) 0.4296(3) 0.0455(16) Uani 1 1 d . . .
O19 O 0.7742(4) 0.1396(6) 0.0426(3) 0.067(2) Uani 1 1 d . . .
O20 O 0.8670(3) 0.2290(7) 0.2070(3) 0.067(2) Uani 1 1 d . . .
O21 O 0.9043(3) 0.2593(6) 0.1481(3) 0.0563(19) Uani 1 1 d . . .
O22 O 0.8023(4) -0.0010(5) -0.1737(3) 0.068(2) Uani 1 1 d . . .
O23 O 0.9184(2) -0.1531(5) -0.0834(3) 0.0477(16) Uani 1 1 d . . .
O24 O 0.8777(2) -0.2368(5) -0.1534(3) 0.0448(16) Uani 1 1 d . . .
O25 O 0.7726(3) 0.4098(5) -0.1328(3) 0.0529(18) Uani 1 1 d . . .
O26 O 0.9052(3) 0.4490(6) -0.1734(3) 0.060(2) Uani 1 1 d . . .
O27 O 0.8684(3) 0.5774(5) -0.2061(3) 0.059(2) Uani 1 1 d . . .
O28 O 0.9166(4) 0.4516(5) 0.5433(3) 0.059(2) Uani 1 1 d . . .
O29 O 0.9899(3) 0.5842(5) 0.7185(3) 0.0538(18) Uani 1 1 d . . .
O30 O 0.9649(4) 0.4604(5) 0.7506(3) 0.059(2) Uani 1 1 d . . .
O31 O 0.9020(3) 0.6754(5) 0.3342(3) 0.0552(19) Uani 1 1 d . . .
O32 O 0.9647(3) 0.3797(4) 0.3424(3) 0.0462(16) Uani 1 1 d . . .
O33 O 0.9338(4) 0.3847(6) 0.2527(3) 0.073(3) Uani 1 1 d . . .
O34 O 0.9214(3) 0.8758(4) 0.5545(3) 0.0436(15) Uani 1 1 d . . .
O35 O 0.9693(3) 1.0357(5) 0.4207(3) 0.0477(16) Uani 1 1 d . . .
O36 O 0.9486(3) 1.1587(4) 0.4572(3) 0.0443(16) Uani 1 1 d . . .
O37 O 0.9750(2) 0.1696(4) 0.3271(2) 0.0311(12) Uani 1 1 d . . .
O38 O 0.9628(3) 0.6543(4) 0.8213(2) 0.0396(14) Uani 1 1 d . . .
Cd1 Cd 0.95649(2) 0.02302(4) 0.32593(2) 0.03255(15) Uani 1 1 d . . .
Cd2 Cd 0.96170(2) 0.25163(4) 0.39288(2) 0.03339(15) Uani 1 1 d . . .
Cd3 Cd 0.94782(3) 0.23264(4) 0.24404(2) 0.04581(19) Uani 1 1 d . . .
Cd4 Cd 0.96837(2) 0.74208(4) 0.89299(2) 0.03480(15) Uani 1 1 d . . .
Cd5 Cd 0.97873(3) 0.50461(5) 0.83876(3) 0.04179(17) Uani 1 1 d . . .
Cd6 Cd 0.98267(3) 0.72588(4) 0.75575(3) 0.04370(18) Uani 1 1 d . . .
Cd7 Cd 0.82590(2) -0.28867(5) 0.76562(3) 0.04268(17) Uani 1 1 d . . .
O6W O 1.0406(4) 0.7696(8) 0.7243(6) 0.106(4) Uani 1 1 d U . .
O10W O 0.6919(3) -0.3498(6) 0.6996(4) 0.077(3) Uani 1 1 d . . .
O11W O 0.7610(4) -0.4094(6) 0.8770(4) 0.071(2) Uani 1 1 d . . .


_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 C2 1.391(12) . ?
C1 C6 1.404(12) . ?
C1 C7 1.490(12) . ?
C2 C3 1.375(12) . ?
C3 C4 1.432(11) . ?
C3 C11 1.498(11) . ?
C4 C5 1.385(11) . ?
C5 C6 1.389(11) . ?
C5 C15 1.500(11) . ?
C7 O1 1.211(13) . ?
C7 N1 1.332(13) . ?
C8 N1 1.447(11) . ?
C8 C9 1.468(17) . ?
C8 C10 1.513(13) . ?
C10 O3 1.234(13) . ?
C10 O2 1.285(11) . ?
C11 O4 1.227(10) . ?
C11 N2 1.352(10) . ?
C12 N2 1.435(11) . ?
C12 C14 1.516(12) . ?
C12 C13 1.565(15) . ?
C14 O6 1.247(13) . ?
C14 O5 1.266(12) . ?
C15 O7 1.229(11) . ?
C15 N3 1.345(11) . ?
C16 N3 1.453(11) . ?
C16 C18 1.535(12) . ?
C16 C17 1.578(14) . ?
C18 O8 1.239(12) . ?
C18 O9 1.248(12) . ?
C19 C20 1.357(11) . ?
C19 C24 1.396(13) . ?
C19 C25 1.470(12) . ?
C20 C21 1.387(12) . ?
C21 C22 1.388(13) . ?
C21 C29 1.526(11) . ?
C22 C23 1.366(12) . ?
C23 C24 1.378(12) . ?
C23 C33 1.500(13) . ?
C25 O10 1.233(12) . ?
C25 N4 1.327(12) . ?
C26 N4 1.463(11) . ?
C26 C27 1.501(16) . ?
C26 C28 1.509(13) . ?
C28 O11 1.241(12) . ?
C28 O12 1.265(13) . ?
C28 Cd1 2.687(9) . ?
C29 O13 1.227(11) . ?
C29 N5 1.295(12) . ?
C30 N5 1.441(11) . ?
C30 C32 1.521(12) . ?
C30 C31 1.528(15) . ?
C32 O14 1.272(12) . ?
C32 O15 1.248(11) . ?
C33 O16 1.231(13) . ?
C33 N6 1.325(13) . ?
C34 N6 1.437(12) . ?
C34 C35 1.513(18) . ?
C34 C36 1.534(14) . ?
C36 O17 1.247(13) . ?
C36 O18 1.260(12) . ?
C36 Cd2 2.718(10) 1_545 ?
C37 C42 1.373(13) . ?
C37 C38 1.380(12) . ?
C37 C43 1.470(12) . ?
C38 C39 1.370(12) . ?
C39 C40 1.372(13) . ?
C39 C47 1.505(11) . ?
C40 C41 1.408(13) . ?
C41 C42 1.388(12) . ?
C41 C51 1.499(13) . ?
C43 O19 1.223(12) . ?
C43 N7 1.368(12) . ?
C44 C45 1.540(17) . ?
C44 N7 1.502(12) . ?
C44 C46 1.527(14) . ?
C46 O20 1.225(12) . ?
C46 O21 1.272(12) . ?
C46 Cd3 2.669(10) . ?
C47 O22 1.211(11) . ?
C47 N8 1.351(11) . ?
C48 N8 1.440(10) . ?
C48 C49 1.537(13) . ?
C48 C50 1.566(12) . ?
C50 O24 1.250(11) . ?
C50 O23 1.223(12) . ?
C51 O25 1.214(12) . ?
C51 N9 1.371(13) . ?
C52 N9 1.434(12) . ?
C52 C54 1.563(14) . ?
C52 C53 1.575(15) . ?
C54 O27 1.223(13) . ?
C54 O26 1.254(13) . ?
C55 C56 1.378(12) . ?
C55 C60 1.400(12) . ?
C55 C61 1.509(11) . ?
C56 C57 1.407(11) . ?
C57 C58 1.392(12) . ?
C57 C65 1.485(12) . ?
C58 C59 1.393(11) . ?
C59 C60 1.392(11) . ?
C59 C69 1.490(12) . ?
C61 O28 1.223(12) . ?
C61 N10 1.346(11) . ?
C62 N10 1.439(11) . ?
C62 C63 1.520(19) . ?
C62 C64 1.562(12) . ?
C64 O29 1.221(13) . ?
C64 O30 1.255(11) . ?
C65 O31 1.233(11) . ?
C65 N11 1.345(11) . ?
C66 N11 1.444(11) . ?
C66 C67 1.505(17) . ?
C66 C68 1.533(13) . ?
C68 O32 1.222(12) . ?
C68 O33 1.232(13) . ?
C69 O34 1.235(11) . ?
C69 N12 1.351(11) . ?
C70 N12 1.463(11) . ?
C70 C71 1.507(16) . ?
C70 C72 1.530(12) . ?
C72 O36 1.219(12) . ?
C72 O35 1.251(12) . ?
O1W Cd1 2.272(7) . ?
O2 Cd6 2.271(7) 1_544 ?
O2W Cd2 2.258(7) . ?
O3W Cd3 2.288(8) . ?
O3 Cd4 2.254(7) 1_544 ?
O4W Cd4 2.262(8) . ?
O5 Cd1 2.317(7) . ?
O5W Cd5 2.366(9) . ?
O6 Cd3 2.315(7) . ?
O7W Cd7 2.417(9) . ?
O8 Cd5 2.307(6) 1_554 ?
O8W Cd7 2.300(8) . ?
O9 Cd4 2.241(6) 1_554 ?
O9W Cd7 2.220(8) . ?
O11 Cd1 2.388(6) . ?
O12 Cd1 2.348(7) . ?
O14 Cd6 2.303(7) 1_545 ?
O15 Cd7 2.246(6) . ?
O17 Cd2 2.358(8) 1_545 ?
O18 Cd2 2.431(7) 1_545 ?
O20 Cd3 2.283(9) . ?
O21 Cd3 2.417(7) . ?
O23 Cd4 2.351(7) 1_544 ?
O24 Cd7 2.283(6) 1_554 ?
O24 Cd4 2.590(7) 1_544 ?
O26 Cd5 2.260(8) 1_554 ?
O27 Cd7 2.321(9) 1_564 ?
O29 Cd6 2.326(7) . ?
O30 Cd5 2.262(6) . ?
O32 Cd2 2.299(6) . ?
O33 Cd3 2.292(8) . ?
O35 Cd1 2.348(6) 1_565 ?
O36 Cd2 2.271(6) 1_565 ?
O37 Cd1 2.216(6) . ?
O37 Cd3 2.224(6) . ?
O37 Cd2 2.212(6) . ?
O38 Cd4 2.209(6) . ?
O38 Cd6 2.223(6) . ?
O38 Cd5 2.258(7) . ?
Cd1 O35 2.348(6) 1_545 ?
Cd2 O36 2.271(6) 1_545 ?
Cd2 O17 2.358(8) 1_565 ?
Cd2 O18 2.431(7) 1_565 ?
Cd2 C36 2.718(10) 1_565 ?
Cd4 O9 2.241(6) 1_556 ?
Cd4 O3 2.254(7) 1_566 ?
Cd4 O23 2.351(7) 1_566 ?
Cd4 O24 2.590(7) 1_566 ?
Cd5 O26 2.260(8) 1_556 ?
Cd5 O8 2.307(6) 1_556 ?
Cd6 O6W 2.223(11) . ?
Cd6 O2 2.271(7) 1_566 ?
Cd6 O14 2.303(7) 1_565 ?
Cd7 O24 2.283(6) 1_556 ?
Cd7 O27 2.321(9) 1_546 ?

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
C2 C1 C6 118.4(8) . . ?
C2 C1 C7 124.7(8) . . ?
C6 C1 C7 116.9(8) . . ?
C3 C2 C1 121.9(8) . . ?
C2 C3 C4 119.0(7) . . ?
C2 C3 C11 119.3(7) . . ?
C4 C3 C11 121.0(7) . . ?
C5 C4 C3 119.5(8) . . ?
C6 C5 C4 120.0(8) . . ?
C6 C5 C15 122.4(7) . . ?
C4 C5 C15 117.5(7) . . ?
C5 C6 C1 121.0(8) . . ?
O1 C7 N1 120.5(8) . . ?
O1 C7 C1 119.8(9) . . ?
N1 C7 C1 119.5(8) . . ?
N1 C8 C9 111.9(9) . . ?
N1 C8 C10 109.9(8) . . ?
C9 C8 C10 112.1(9) . . ?
O3 C10 O2 124.1(9) . . ?
O3 C10 C8 120.2(8) . . ?
O2 C10 C8 115.7(9) . . ?
O4 C11 N2 122.5(7) . . ?
O4 C11 C3 119.8(7) . . ?
N2 C11 C3 117.7(7) . . ?
N2 C12 C14 110.1(7) . . ?
N2 C12 C13 109.3(8) . . ?
C14 C12 C13 107.4(7) . . ?
O6 C14 O5 124.4(9) . . ?
O6 C14 C12 118.7(8) . . ?
O5 C14 C12 116.8(9) . . ?
O7 C15 N3 122.2(8) . . ?
O7 C15 C5 120.5(7) . . ?
N3 C15 C5 117.3(7) . . ?
N3 C16 C18 110.0(7) . . ?
N3 C16 C17 111.6(8) . . ?
C18 C16 C17 109.2(7) . . ?
O8 C18 O9 126.5(8) . . ?
O8 C18 C16 118.0(8) . . ?
O9 C18 C16 115.5(8) . . ?
C20 C19 C24 119.0(8) . . ?
C20 C19 C25 120.7(8) . . ?
C24 C19 C25 120.4(7) . . ?
C19 C20 C21 121.1(8) . . ?
C22 C21 C20 119.4(8) . . ?
C22 C21 C29 120.5(8) . . ?
C20 C21 C29 120.1(8) . . ?
C23 C22 C21 120.0(8) . . ?
C22 C23 C24 119.9(8) . . ?
C22 C23 C33 122.8(8) . . ?
C24 C23 C33 117.2(8) . . ?
C23 C24 C19 120.6(8) . . ?
O10 C25 N4 121.7(8) . . ?
O10 C25 C19 120.2(8) . . ?
N4 C25 C19 118.1(8) . . ?
N4 C26 C27 108.1(9) . . ?
N4 C26 C28 110.7(8) . . ?
C27 C26 C28 109.8(9) . . ?
O11 C28 O12 122.8(9) . . ?
O11 C28 C26 120.9(9) . . ?
O12 C28 C26 116.1(9) . . ?
O11 C28 Cd1 62.7(5) . . ?
O12 C28 Cd1 60.9(5) . . ?
C26 C28 Cd1 167.1(6) . . ?
O13 C29 N5 126.4(8) . . ?
O13 C29 C21 117.6(8) . . ?
N5 C29 C21 115.8(8) . . ?
N5 C30 C32 112.3(7) . . ?
N5 C30 C31 108.1(8) . . ?
C32 C30 C31 109.1(8) . . ?
O14 C32 O15 123.3(9) . . ?
O14 C32 C30 118.1(8) . . ?
O15 C32 C30 118.5(8) . . ?
O16 C33 N6 122.2(10) . . ?
O16 C33 C23 122.1(9) . . ?
N6 C33 C23 115.7(9) . . ?
N6 C34 C35 113.3(9) . . ?
N6 C34 C36 110.4(8) . . ?
C35 C34 C36 111.2(9) . . ?
O17 C36 O18 123.4(9) . . ?
O17 C36 C34 118.5(8) . . ?
O18 C36 C34 117.9(9) . . ?
O17 C36 Cd2 60.1(5) . 1_545 ?
O18 C36 Cd2 63.4(5) . 1_545 ?
C34 C36 Cd2 170.9(7) . 1_545 ?
C42 C37 C38 119.2(8) . . ?
C42 C37 C43 121.4(8) . . ?
C38 C37 C43 118.9(8) . . ?
C39 C38 C37 121.6(9) . . ?
C38 C39 C40 119.1(8) . . ?
C38 C39 C47 121.9(8) . . ?
C40 C39 C47 118.9(7) . . ?
C41 C40 C39 120.8(8) . . ?
C40 C41 C42 118.4(8) . . ?
C40 C41 C51 124.6(7) . . ?
C42 C41 C51 116.7(8) . . ?
C37 C42 C41 120.8(8) . . ?
O19 C43 N7 123.4(9) . . ?
O19 C43 C37 121.9(9) . . ?
N7 C43 C37 114.5(8) . . ?
C45 C44 N7 109.3(9) . . ?
C45 C44 C46 110.9(9) . . ?
N7 C44 C46 108.5(8) . . ?
O20 C46 O21 123.1(10) . . ?
O20 C46 C44 117.5(8) . . ?
O21 C46 C44 119.0(8) . . ?
O20 C46 Cd3 58.5(6) . . ?
O21 C46 Cd3 64.7(5) . . ?
C44 C46 Cd3 169.0(8) . . ?
O22 C47 N8 122.0(8) . . ?
O22 C47 C39 121.9(8) . . ?
N8 C47 C39 116.1(7) . . ?
N8 C48 C49 108.8(7) . . ?
N8 C48 C50 111.9(8) . . ?
C49 C48 C50 106.4(7) . . ?
O24 C50 O23 124.6(8) . . ?
O24 C50 C48 116.5(8) . . ?
O23 C50 C48 118.8(8) . . ?
O25 C51 N9 125.2(9) . . ?
O25 C51 C41 118.2(9) . . ?
N9 C51 C41 116.6(8) . . ?
N9 C52 C54 111.5(8) . . ?
N9 C52 C53 108.1(9) . . ?
C54 C52 C53 105.7(8) . . ?
O27 C54 O26 125.7(10) . . ?
O27 C54 C52 118.8(9) . . ?
O26 C54 C52 115.5(9) . . ?
C56 C55 C60 119.4(8) . . ?
C56 C55 C61 117.5(8) . . ?
C60 C55 C61 122.8(8) . . ?
C55 C56 C57 120.8(8) . . ?
C56 C57 C58 118.9(7) . . ?
C56 C57 C65 122.7(7) . . ?
C58 C57 C65 117.9(7) . . ?
C57 C58 C59 120.9(7) . . ?
C60 C59 C58 119.2(7) . . ?
C60 C59 C69 117.5(7) . . ?
C58 C59 C69 123.0(7) . . ?
C59 C60 C55 120.7(7) . . ?
O28 C61 N10 122.9(8) . . ?
O28 C61 C55 119.1(8) . . ?
N10 C61 C55 117.9(8) . . ?
N10 C62 C63 111.8(9) . . ?
N10 C62 C64 108.0(7) . . ?
C63 C62 C64 108.4(9) . . ?
O29 C64 O30 127.4(9) . . ?
O29 C64 C62 119.0(8) . . ?
O30 C64 C62 113.6(9) . . ?
O31 C65 N11 120.9(8) . . ?
O31 C65 C57 121.3(8) . . ?
N11 C65 C57 117.8(7) . . ?
N11 C66 C67 111.4(8) . . ?
N11 C66 C68 108.0(8) . . ?
C67 C66 C68 110.7(10) . . ?
O32 C68 O33 126.6(9) . . ?
O32 C68 C66 119.3(9) . . ?
O33 C68 C66 114.1(9) . . ?
O34 C69 N12 122.0(8) . . ?
O34 C69 C59 121.1(7) . . ?
N12 C69 C59 116.8(7) . . ?
N12 C70 C71 109.9(8) . . ?
N12 C70 C72 109.9(7) . . ?
C71 C70 C72 110.1(8) . . ?
O36 C72 O35 126.9(9) . . ?
O36 C72 C70 115.7(8) . . ?
O35 C72 C70 117.4(8) . . ?
C7 N1 C8 121.1(8) . . ?
C11 N2 C12 122.2(7) . . ?
C15 N3 C16 122.1(7) . . ?
C25 N4 C26 122.8(8) . . ?
C29 N5 C30 122.8(8) . . ?
C33 N6 C34 124.3(9) . . ?
C43 N7 C44 121.1(8) . . ?
C47 N8 C48 121.4(7) . . ?
C51 N9 C52 120.5(9) . . ?
C61 N10 C62 121.2(7) . . ?
C65 N11 C66 120.9(7) . . ?
C69 N12 C70 121.7(7) . . ?
C10 O2 Cd6 117.9(6) . 1_544 ?
C10 O3 Cd4 133.9(7) . 1_544 ?
C14 O5 Cd1 111.1(7) . . ?
C14 O6 Cd3 144.9(7) . . ?
C18 O8 Cd5 137.9(6) . 1_554 ?
C18 O9 Cd4 119.2(6) . 1_554 ?
C28 O11 Cd1 89.8(5) . . ?
C28 O12 Cd1 91.0(6) . . ?
C32 O14 Cd6 104.8(5) . 1_545 ?
C32 O15 Cd7 138.3(6) . . ?
C36 O17 Cd2 92.6(6) . 1_545 ?
C36 O18 Cd2 88.9(6) . 1_545 ?
C46 O20 Cd3 94.2(7) . . ?
C46 O21 Cd3 86.8(6) . . ?
C50 O23 Cd4 96.9(6) . 1_544 ?
C50 O24 Cd7 141.9(6) . 1_554 ?
C50 O24 Cd4 85.1(5) . 1_544 ?
Cd7 O24 Cd4 132.5(3) 1_554 1_544 ?
C54 O26 Cd5 121.3(7) . 1_554 ?
C54 O27 Cd7 149.3(8) . 1_564 ?
C64 O29 Cd6 132.3(6) . . ?
C64 O30 Cd5 123.2(6) . . ?
C68 O32 Cd2 136.1(7) . . ?
C68 O33 Cd3 117.1(7) . . ?
C72 O35 Cd1 137.5(6) . 1_565 ?
C72 O36 Cd2 118.5(6) . 1_565 ?
Cd1 O37 Cd3 112.2(2) . . ?
Cd1 O37 Cd2 115.6(2) . . ?
Cd3 O37 Cd2 114.1(3) . . ?
Cd4 O38 Cd6 113.0(3) . . ?
Cd4 O38 Cd5 116.5(3) . . ?
Cd6 O38 Cd5 121.2(3) . . ?
O37 Cd1 O1W 102.7(2) . . ?
O37 Cd1 O5 115.6(2) . . ?
O1W Cd1 O5 87.0(3) . . ?
O37 Cd1 O12 104.3(2) . . ?
O1W Cd1 O12 152.8(3) . . ?
O5 Cd1 O12 79.3(3) . . ?
O37 Cd1 O35 87.3(2) . 1_545 ?
O1W Cd1 O35 91.8(3) . 1_545 ?
O5 Cd1 O35 156.8(3) . 1_545 ?
O12 Cd1 O35 91.8(3) . 1_545 ?
O37 Cd1 O11 154.4(2) . . ?
O1W Cd1 O11 99.1(2) . . ?
O5 Cd1 O11 78.6(3) . . ?
O12 Cd1 O11 55.4(2) . . ?
O35 Cd1 O11 78.7(2) 1_545 . ?
O37 Cd1 C28 131.7(3) . . ?
O1W Cd1 C28 125.4(3) . . ?
O5 Cd1 C28 74.9(3) . . ?
O12 Cd1 C28 28.1(3) . . ?
O35 Cd1 C28 87.1(3) 1_545 . ?
O11 Cd1 C28 27.5(3) . . ?
O37 Cd2 O2W 102.6(3) . . ?
O37 Cd2 O36 110.2(2) . 1_545 ?
O2W Cd2 O36 89.2(3) . 1_545 ?
O37 Cd2 O32 87.9(2) . . ?
O2W Cd2 O32 91.2(3) . . ?
O36 Cd2 O32 161.3(2) 1_545 . ?
O37 Cd2 O17 100.3(2) . 1_565 ?
O2W Cd2 O17 157.1(3) . 1_565 ?
O36 Cd2 O17 81.9(3) 1_545 1_565 ?
O32 Cd2 O17 90.7(3) . 1_565 ?
O37 Cd2 O18 153.1(2) . 1_565 ?
O2W Cd2 O18 102.8(3) . 1_565 ?
O36 Cd2 O18 78.7(3) 1_545 1_565 ?
O32 Cd2 O18 83.0(3) . 1_565 ?
O17 Cd2 O18 54.8(2) 1_565 1_565 ?
O37 Cd2 C36 127.2(3) . 1_565 ?
O2W Cd2 C36 130.1(3) . 1_565 ?
O36 Cd2 C36 77.9(3) 1_545 1_565 ?
O32 Cd2 C36 87.7(3) . 1_565 ?
O17 Cd2 C36 27.3(3) 1_565 1_565 ?
O18 Cd2 C36 27.6(3) 1_565 1_565 ?
O37 Cd3 O20 113.3(2) . . ?
O37 Cd3 O33 109.4(3) . . ?
O20 Cd3 O33 82.1(4) . . ?
O37 Cd3 O3W 93.1(3) . . ?
O20 Cd3 O3W 153.5(3) . . ?
O33 Cd3 O3W 87.5(4) . . ?
O37 Cd3 O6 84.7(3) . . ?
O20 Cd3 O6 91.1(3) . . ?
O33 Cd3 O6 165.8(3) . . ?
O3W Cd3 O6 93.3(3) . . ?
O37 Cd3 O21 162.7(3) . . ?
O20 Cd3 O21 55.6(3) . . ?
O33 Cd3 O21 83.5(3) . . ?
O3W Cd3 O21 99.1(3) . . ?
O6 Cd3 O21 82.4(3) . . ?
O37 Cd3 C46 139.7(2) . . ?
O20 Cd3 C46 27.2(3) . . ?
O33 Cd3 C46 80.6(3) . . ?
O3W Cd3 C46 126.9(3) . . ?
O6 Cd3 C46 87.7(3) . . ?
O21 Cd3 C46 28.4(3) . . ?
O38 Cd4 O9 105.1(2) . 1_556 ?
O38 Cd4 O3 93.4(3) . 1_566 ?
O9 Cd4 O3 161.4(3) 1_556 1_566 ?
O38 Cd4 O4W 118.9(3) . . ?
O9 Cd4 O4W 90.9(3) 1_556 . ?
O3 Cd4 O4W 81.2(3) 1_566 . ?
O38 Cd4 O23 135.5(3) . 1_566 ?
O9 Cd4 O23 82.6(3) 1_556 1_566 ?
O3 Cd4 O23 83.1(3) 1_566 1_566 ?
O4W Cd4 O23 104.4(3) . 1_566 ?
O38 Cd4 O24 84.3(2) . 1_566 ?
O9 Cd4 O24 84.6(3) 1_556 1_566 ?
O3 Cd4 O24 95.9(3) 1_566 1_566 ?
O4W Cd4 O24 156.7(3) . 1_566 ?
O23 Cd4 O24 52.3(2) 1_566 1_566 ?
O26 Cd5 O30 84.6(3) 1_556 . ?
O26 Cd5 O38 101.0(3) 1_556 . ?
O30 Cd5 O38 97.0(2) . . ?
O26 Cd5 O8 82.2(3) 1_556 1_556 ?
O30 Cd5 O8 166.3(3) . 1_556 ?
O38 Cd5 O8 89.1(2) . 1_556 ?
O26 Cd5 O5W 85.4(4) 1_556 . ?
O30 Cd5 O5W 91.4(3) . . ?
O38 Cd5 O5W 169.9(3) . . ?
O8 Cd5 O5W 84.0(3) 1_556 . ?
O6W Cd6 O38 147.2(4) . . ?
O6W Cd6 O2 85.8(4) . 1_566 ?
O38 Cd6 O2 107.4(2) . 1_566 ?
O6W Cd6 O14 92.3(4) . 1_565 ?
O38 Cd6 O14 119.0(3) . 1_565 ?
O2 Cd6 O14 80.3(3) 1_566 1_565 ?
O6W Cd6 O29 85.5(4) . . ?
O38 Cd6 O29 88.5(3) . . ?
O2 Cd6 O29 161.7(3) 1_566 . ?
O14 Cd6 O29 84.1(3) 1_565 . ?
O9W Cd7 O15 173.3(3) . . ?
O9W Cd7 O24 97.1(3) . 1_556 ?
O15 Cd7 O24 86.4(2) . 1_556 ?
O9W Cd7 O8W 84.6(3) . . ?
O15 Cd7 O8W 92.3(3) . . ?
O24 Cd7 O8W 176.3(3) 1_556 . ?
O9W Cd7 O27 102.8(3) . 1_546 ?
O15 Cd7 O27 83.4(3) . 1_546 ?
O24 Cd7 O27 81.8(3) 1_556 1_546 ?
O8W Cd7 O27 94.7(3) . 1_546 ?
O9W Cd7 O7W 82.2(4) . . ?
O15 Cd7 O7W 92.0(3) . . ?
O24 Cd7 O7W 91.2(3) 1_556 . ?
O8W Cd7 O7W 92.3(3) . . ?
O27 Cd7 O7W 171.8(3) 1_546 . ?

_diffrn_measured_fraction_theta_max 0.948
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.948
_refine_diff_density_max         1.872
_refine_diff_density_min         -1.326
_refine_diff_density_rms         0.184
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.052 0.479 874 257 ' '
2 0.750 -0.077 0.835 874 257 ' '
3 0.500 0.083 0.500 7 1 ' '
4 0.000 0.583 0.500 7 1 ' '
_platon_squeeze_details          
;
;
