# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1527986'
_audit_update_record             
;
2017-01-17 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C91 H94 N8 O19 Zn3'
_chemical_formula_weight         1799.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8042(4)
_cell_length_b                   16.9788(4)
_cell_length_c                   17.5636(6)
_cell_angle_alpha                99.169(2)
_cell_angle_beta                 104.186(3)
_cell_angle_gamma                101.157(2)
_cell_volume                     4098.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11747
_cell_measurement_theta_min      3.4550
_cell_measurement_theta_max      74.4320

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1876
_exptl_absorpt_coefficient_mu    1.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.81624
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_standards_number         30025
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29395
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         74.66
_reflns_number_total             16234
_reflns_number_gt                12752
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.1024P)²+17.9645P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16234
_refine_ls_number_parameters     1078
_refine_ls_number_restraints     69
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0736
_refine_ls_wR_factor_ref         0.2274
_refine_ls_wR_factor_gt          0.2125
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.022
_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
Zn1 Zn -0.31973(5) 0.13431(4) 0.38993(4) 0.02435(17) Uani 1 1 d . . .
Zn2 Zn 0.11706(4) 0.11515(4) 0.20931(3) 0.01749(15) Uani 1 1 d . . .
Zn3 Zn -0.02234(4) 0.07528(4) 0.33571(4) 0.02193(16) Uani 1 1 d D . .
O1 O -0.0483(3) 0.8022(2) 0.8267(2) 0.0291(8) Uani 1 1 d . . .
O2 O 0.0354(3) 0.8601(3) 0.7539(3) 0.0391(10) Uani 1 1 d . . .
O3 O -0.1888(3) 0.1916(3) 0.4510(2) 0.0349(9) Uani 1 1 d . . .
O4 O -0.0868(3) 0.1561(2) 0.3860(2) 0.0320(8) Uani 1 1 d . . .
O5 O 0.6415(3) 1.0484(2) 1.2935(2) 0.0320(8) Uani 1 1 d . . .
O6 O 0.7387(3) 0.9797(2) 1.3561(2) 0.0319(8) Uani 1 1 d . . .
O7 O 0.3655(3) 0.7707(2) 0.6394(2) 0.0330(8) Uani 1 1 d . . .
O8 O 0.5104(3) 0.8529(2) 0.6601(3) 0.0353(9) Uani 1 1 d . . .
O9 O 0.1157(2) 0.1028(2) 0.3957(2) 0.0242(7) Uani 1 1 d . . .
O10 O 0.2009(2) 0.1583(2) 0.31942(19) 0.0226(7) Uani 1 1 d . . .
O11 O 1.0469(2) 1.0010(2) 1.1678(2) 0.0240(7) Uani 1 1 d . . .
O12 O 0.9624(3) 0.9708(2) 1.2542(2) 0.0283(8) Uani 1 1 d . . .
O13 O -0.3546(3) 0.0841(2) 0.4763(2) 0.0328(8) Uani 1 1 d . . .
O14 O -0.0753(3) 0.0021(2) 0.4029(2) 0.0302(8) Uani 1 1 d D . .
H14 H -0.123(3) 0.006(2) 0.421(4) 0.045 Uiso 1 1 d D . .
O15 O 0.2128(2) 0.1251(2) 0.14764(19) 0.0228(7) Uani 1 1 d . . .
N1 N 0.2821(3) 0.6041(3) 0.8606(3) 0.0290(9) Uani 1 1 d . . .
N2 N 0.6249(3) 0.5406(2) 0.7850(2) 0.0213(8) Uani 1 1 d . . .
N4 N 0.3525(3) 0.1180(3) 0.1222(3) 0.0263(9) Uani 1 1 d . . .
N8 N -0.3987(4) 0.0561(3) 0.5827(3) 0.0398(12) Uani 1 1 d . . .
C1 C 0.0213(4) 0.8091(3) 0.7962(3) 0.0272(10) Uani 1 1 d . . .
C89 C -0.3908(4) 0.1020(4) 0.5315(3) 0.0363(13) Uani 1 1 d . . .
C2 C 0.0900(4) 0.7555(3) 0.8134(3) 0.0256(10) Uani 1 1 d . . .
C3 C 0.0773(5) 0.6997(5) 0.8614(4) 0.0475(17) Uani 1 1 d . . .
H3 H 0.0261 0.6958 0.8837 0.057 Uiso 1 1 calc R . .
C90 C -0.4399(6) 0.0710(5) 0.6494(4) 0.0492(16) Uani 1 1 d . . .
H3EA H -0.3899 0.1008 0.6971 0.074 Uiso 1 1 calc R . .
H3EB H -0.4704 0.0194 0.6583 0.074 Uiso 1 1 calc R . .
H3EC H -0.4864 0.1028 0.6367 0.074 Uiso 1 1 calc R . .
C4 C 0.1404(5) 0.6491(5) 0.8768(4) 0.0478(17) Uani 1 1 d . . .
H4 H 0.1309 0.6113 0.9087 0.057 Uiso 1 1 calc R . .
C5 C 0.2169(4) 0.6556(3) 0.8445(3) 0.0271(10) Uani 1 1 d . . .
C6 C 0.2301(4) 0.7114(4) 0.7962(4) 0.0365(13) Uani 1 1 d . . .
H6 H 0.2817 0.7155 0.7744 0.044 Uiso 1 1 calc R . .
C7 C 0.1666(4) 0.7613(4) 0.7802(4) 0.0344(12) Uani 1 1 d . . .
H7 H 0.1754 0.7984 0.7474 0.041 Uiso 1 1 calc R . .
C91 C -0.3685(8) -0.0198(6) 0.5720(6) 0.077(3) Uani 1 1 d . . .
H7CA H -0.3705 -0.0370 0.5167 0.116 Uiso 1 1 calc R . .
H7CB H -0.4108 -0.0614 0.5865 0.116 Uiso 1 1 calc R . .
H7CC H -0.3041 -0.0114 0.6056 0.116 Uiso 1 1 calc R . .
C8 C 0.2700(4) 0.5244(3) 0.8172(3) 0.0262(10) Uani 1 1 d . . .
C88 C -0.4145(9) 0.1849(7) 0.5464(5) 0.086(3) Uani 1 1 d . . .
H88B H -0.4486 0.1949 0.4963 0.104 Uiso 1 1 calc R . .
H88C H -0.3561 0.2271 0.5697 0.104 Uiso 1 1 calc R . .
H88A H -0.4537 0.1851 0.5825 0.104 Uiso 1 1 calc R . .
C9 C 0.1918(4) 0.4761(3) 0.7549(3) 0.0299(11) Uani 1 1 d . . .
H9 H 0.1367 0.4946 0.7375 0.036 Uiso 1 1 calc R . .
C10 C 0.1992(4) 0.3988(3) 0.7193(3) 0.0270(10) Uani 1 1 d . . .
C11 C 0.2832(4) 0.3716(3) 0.7470(3) 0.0262(10) Uani 1 1 d . . .
H11 H 0.2870 0.3200 0.7226 0.031 Uiso 1 1 calc R . .
C12 C 0.3600(3) 0.4199(3) 0.8094(3) 0.0244(10) Uani 1 1 d . . .
H12 H 0.4145 0.4009 0.8275 0.029 Uiso 1 1 calc R . .
C13 C 0.3543(3) 0.4980(3) 0.8449(3) 0.0228(9) Uani 1 1 d . . .
C14 C 0.4199(3) 0.5641(3) 0.9066(3) 0.0227(9) Uani 1 1 d . . .
C15 C 0.5137(3) 0.5755(3) 0.9548(3) 0.0237(10) Uani 1 1 d . . .
H15 H 0.5472 0.5352 0.9478 0.028 Uiso 1 1 calc R . .
C16 C 0.5561(3) 0.6468(3) 1.0126(3) 0.0239(10) Uani 1 1 d . . .
H16 H 0.6187 0.6542 1.0444 0.029 Uiso 1 1 calc R . .
C17 C 0.5067(3) 0.7093(3) 1.0250(3) 0.0226(9) Uani 1 1 d . . .
C18 C 0.4146(3) 0.7005(3) 0.9740(3) 0.0234(9) Uani 1 1 d . . .
H18 H 0.3822 0.7420 0.9789 0.028 Uiso 1 1 calc R . .
C19 C 0.3730(3) 0.6279(3) 0.9157(3) 0.0241(10) Uani 1 1 d . . .
C20 C 0.1206(4) 0.3457(3) 0.6504(3) 0.0294(11) Uani 1 1 d . . .
C21 C 0.0244(4) 0.3381(4) 0.6472(4) 0.0429(15) Uani 1 1 d . . .
H21 H 0.0084 0.3666 0.6898 0.051 Uiso 1 1 calc R . .
C22 C -0.0477(4) 0.2890(4) 0.5818(4) 0.0418(15) Uani 1 1 d . . .
H22 H -0.1115 0.2850 0.5808 0.050 Uiso 1 1 calc R . .
C23 C -0.0260(4) 0.2452(3) 0.5174(3) 0.0267(10) Uani 1 1 d . . .
C24 C 0.0696(4) 0.2518(4) 0.5209(3) 0.0335(12) Uani 1 1 d . . .
H24 H 0.0854 0.2225 0.4786 0.040 Uiso 1 1 calc R . .
C25 C 0.1422(4) 0.3010(4) 0.5862(4) 0.0347(12) Uani 1 1 d . . .
H25 H 0.2060 0.3044 0.5873 0.042 Uiso 1 1 calc R . .
C26 C -0.1054(4) 0.1926(3) 0.4460(3) 0.0257(10) Uani 1 1 d . . .
C27 C 0.5516(3) 0.7819(3) 1.0924(3) 0.0223(9) Uani 1 1 d . . .
C28 C 0.6455(4) 0.7934(3) 1.1416(3) 0.0306(11) Uani 1 1 d . . .
H28 H 0.6819 0.7568 1.1294 0.037 Uiso 1 1 calc R . .
C29 C 0.6850(4) 0.8581(4) 1.2080(3) 0.0318(11) Uani 1 1 d . . .
H29 H 0.7465 0.8632 1.2409 0.038 Uiso 1 1 calc R . .
C30 C 0.6337(4) 0.9154(3) 1.2262(3) 0.0261(10) Uani 1 1 d . . .
C31 C 0.5419(4) 0.9061(3) 1.1770(3) 0.0257(10) Uani 1 1 d . . .
H31 H 0.5074 0.9448 1.1877 0.031 Uiso 1 1 calc R . .
C32 C 0.5008(4) 0.8400(3) 1.1120(3) 0.0252(10) Uani 1 1 d . . .
H32 H 0.4383 0.8340 1.0809 0.030 Uiso 1 1 calc R . .
C33 C 0.6754(4) 0.9859(3) 1.2971(3) 0.0270(10) Uani 1 1 d . . .
C34 C 0.4583(4) 0.7874(3) 0.6620(3) 0.0272(10) Uani 1 1 d . . .
C35 C 0.5011(4) 0.7217(3) 0.6930(3) 0.0234(9) Uani 1 1 d . . .
C36 C 0.4439(3) 0.6505(3) 0.7022(3) 0.0242(10) Uani 1 1 d . . .
H36 H 0.3776 0.6430 0.6883 0.029 Uiso 1 1 calc R . .
C37 C 0.4847(3) 0.5908(3) 0.7318(3) 0.0226(9) Uani 1 1 d . . .
H37 H 0.4459 0.5438 0.7382 0.027 Uiso 1 1 calc R . .
C38 C 0.5838(3) 0.6010(3) 0.7519(3) 0.0207(9) Uani 1 1 d . . .
C39 C 0.6419(3) 0.6716(3) 0.7420(3) 0.0229(9) Uani 1 1 d . . .
H39 H 0.7081 0.6784 0.7546 0.028 Uiso 1 1 calc R . .
C40 C 0.6003(3) 0.7319(3) 0.7132(3) 0.0228(9) Uani 1 1 d . . .
H40 H 0.6391 0.7793 0.7074 0.027 Uiso 1 1 calc R . .
C41 C 0.5845(3) 0.4554(3) 0.7607(3) 0.0199(9) Uani 1 1 d . . .
C42 C 0.5165(3) 0.4120(3) 0.6890(3) 0.0210(9) Uani 1 1 d . . .
H42 H 0.4919 0.4389 0.6495 0.025 Uiso 1 1 calc R . .
C43 C 0.4861(3) 0.3263(3) 0.6782(3) 0.0188(9) Uani 1 1 d . . .
C44 C 0.5249(3) 0.2871(3) 0.7393(3) 0.0200(9) Uani 1 1 d . . .
H44 H 0.5036 0.2305 0.7324 0.024 Uiso 1 1 calc R . .
C45 C 0.5946(3) 0.3319(3) 0.8097(3) 0.0202(9) Uani 1 1 d . . .
H45 H 0.6207 0.3052 0.8488 0.024 Uiso 1 1 calc R . .
C46 C 0.6246(3) 0.4162(3) 0.8211(3) 0.0188(9) Uani 1 1 d . . .
C47 C 0.6920(3) 0.4806(3) 0.8859(3) 0.0187(9) Uani 1 1 d . . .
C48 C 0.7481(3) 0.4817(3) 0.9628(3) 0.0204(9) Uani 1 1 d . . .
H48 H 0.7495 0.4329 0.9802 0.025 Uiso 1 1 calc R . .
C49 C 0.8014(3) 0.5558(3) 1.0126(3) 0.0217(9) Uani 1 1 d . . .
H49 H 0.8385 0.5565 1.0639 0.026 Uiso 1 1 calc R . .
C50 C 0.8011(3) 0.6308(3) 0.9876(3) 0.0196(9) Uani 1 1 d . . .
C51 C 0.7447(3) 0.6303(3) 0.9107(3) 0.0209(9) Uani 1 1 d . . .
H51 H 0.7437 0.6791 0.8931 0.025 Uiso 1 1 calc R . .
C52 C 0.6903(3) 0.5556(3) 0.8614(3) 0.0201(9) Uani 1 1 d . . .
C53 C 0.4120(3) 0.2784(3) 0.6031(3) 0.0186(9) Uani 1 1 d . . .
C54 C 0.4032(3) 0.3061(3) 0.5313(3) 0.0229(9) Uani 1 1 d . . .
H54 H 0.4452 0.3542 0.5306 0.028 Uiso 1 1 calc R . .
C55 C 0.3326(3) 0.2627(3) 0.4607(3) 0.0232(9) Uani 1 1 d . . .
H55 H 0.3279 0.2819 0.4135 0.028 Uiso 1 1 calc R . .
C56 C 0.2692(3) 0.1908(3) 0.4608(3) 0.0191(9) Uani 1 1 d . . .
C57 C 0.2780(3) 0.1619(3) 0.5320(3) 0.0198(9) Uani 1 1 d . . .
H57 H 0.2360 0.1137 0.5324 0.024 Uiso 1 1 calc R . .
C58 C 0.3488(3) 0.2046(3) 0.6016(3) 0.0197(9) Uani 1 1 d . . .
H58 H 0.3546 0.1841 0.6481 0.024 Uiso 1 1 calc R . .
C59 C 0.1893(3) 0.1466(3) 0.3864(3) 0.0191(9) Uani 1 1 d . . .
C60 C 0.8561(3) 0.7110(3) 1.0415(3) 0.0199(9) Uani 1 1 d . . .
C61 C 0.8958(3) 0.7760(3) 1.0105(3) 0.0212(9) Uani 1 1 d . . .
H61 H 0.8919 0.7674 0.9561 0.025 Uiso 1 1 calc R . .
C62 C 0.9408(3) 0.8530(3) 1.0597(3) 0.0214(9) Uani 1 1 d . . .
H62 H 0.9674 0.8952 1.0380 0.026 Uiso 1 1 calc R . .
C63 C 0.9466(3) 0.8678(3) 1.1411(3) 0.0205(9) Uani 1 1 d . . .
C64 C 0.9099(3) 0.8033(3) 1.1735(3) 0.0221(9) Uani 1 1 d . . .
H64 H 0.9145 0.8123 1.2281 0.027 Uiso 1 1 calc R . .
C65 C 0.8661(3) 0.7252(3) 1.1246(3) 0.0216(9) Uani 1 1 d . . .
H65 H 0.8434 0.6822 1.1471 0.026 Uiso 1 1 calc R . .
C66 C 0.9890(3) 0.9536(3) 1.1925(3) 0.0217(9) Uani 1 1 d . . .
C71 C 0.2945(4) 0.0293(3) 0.2049(4) 0.0329(12) Uani 1 1 d . . .
H71A H 0.3392 0.0541 0.2569 0.049 Uiso 1 1 calc R . .
H71B H 0.3176 -0.0129 0.1779 0.049 Uiso 1 1 calc R . .
H71C H 0.2331 0.0057 0.2112 0.049 Uiso 1 1 calc R . .
C72 C 0.2846(3) 0.0935(3) 0.1561(3) 0.0232(9) Uani 1 1 d . . .
C73 C 0.4413(4) 0.0893(4) 0.1356(4) 0.0406(14) Uani 1 1 d . . .
H73A H 0.4553 0.0743 0.1869 0.061 Uiso 1 1 calc R . .
H73B H 0.4934 0.1324 0.1347 0.061 Uiso 1 1 calc R . .
H73C H 0.4334 0.0423 0.0939 0.061 Uiso 1 1 calc R . .
C74 C 0.3453(4) 0.1787(4) 0.0727(4) 0.0370(13) Uani 1 1 d . . .
H74A H 0.2800 0.1831 0.0565 0.055 Uiso 1 1 calc R . .
H74B H 0.3652 0.1620 0.0259 0.055 Uiso 1 1 calc R . .
H74C H 0.3860 0.2310 0.1031 0.055 Uiso 1 1 calc R . .
C87 C -0.0544(5) -0.0761(4) 0.4102(4) 0.0371(12) Uani 1 1 d D . .
H87A H -0.0995 -0.1185 0.3676 0.056 Uiso 1 1 calc R . .
H87B H -0.0592 -0.0871 0.4612 0.056 Uiso 1 1 calc R . .
H87C H 0.0095 -0.0748 0.4066 0.056 Uiso 1 1 calc R . .
O19 O 0.2917(4) 0.8695(5) 1.0290(5) 0.091(2) Uani 1 1 d U . .
N3 N 0.2712(5) 0.9445(5) 0.9397(5) 0.070(2) Uani 1 1 d . . .
C67 C 0.3611(5) 0.9324(6) 0.9220(5) 0.061(2) Uani 1 1 d . . .
H67A H 0.3487 0.9127 0.8652 0.091 Uiso 1 1 calc R . .
H67B H 0.3842 0.8929 0.9501 0.091 Uiso 1 1 calc R . .
H67C H 0.4087 0.9838 0.9393 0.091 Uiso 1 1 calc R . .
C68 C 0.2194(6) 0.9962(6) 0.8936(6) 0.075(3) Uani 1 1 d . . .
H68A H 0.2577 1.0518 0.9083 0.112 Uiso 1 1 calc R . .
H68B H 0.1593 0.9951 0.9055 0.112 Uiso 1 1 calc R . .
H68C H 0.2076 0.9753 0.8370 0.112 Uiso 1 1 calc R . .
C69 C 0.2434(7) 0.9108(6) 0.9938(5) 0.072(2) Uani 1 1 d . . .
C70 C 0.1480(5) 0.9263(7) 1.0042(6) 0.084(3) Uani 1 1 d U . .
H70A H 0.0972 0.8991 0.9561 0.125 Uiso 1 1 calc R . .
H70B H 0.1522 0.9843 1.0140 0.125 Uiso 1 1 calc R . .
H70C H 0.1350 0.9051 1.0489 0.125 Uiso 1 1 calc R . .
O18 O 0.051(3) -0.390(2) 0.012(2) 0.429(19) Uiso 1 1 d . . .
N7 N 0.1353(10) -0.3169(9) 0.1500(8) 0.127(4) Uiso 1 1 d D . .
C75 C 0.1609(16) -0.2453(11) 0.1155(13) 0.182(9) Uiso 1 1 d D . .
H75A H 0.1043 -0.2270 0.0944 0.273 Uiso 1 1 calc R . .
H75B H 0.1886 -0.2603 0.0729 0.273 Uiso 1 1 calc R . .
H75C H 0.2066 -0.2017 0.1565 0.273 Uiso 1 1 calc R . .
C76 C 0.1766(15) -0.3120(12) 0.2360(9) 0.173(8) Uiso 1 1 d D . .
H76A H 0.1344 -0.2945 0.2652 0.259 Uiso 1 1 calc R . .
H76B H 0.2380 -0.2730 0.2549 0.259 Uiso 1 1 calc R . .
H76C H 0.1845 -0.3651 0.2442 0.259 Uiso 1 1 calc R . .
C77 C 0.0758(16) -0.3897(12) 0.0986(14) 0.186(9) Uiso 1 1 d D . .
C78 C 0.056(2) -0.4661(14) 0.1313(16) 0.34(2) Uiso 1 1 d D . .
H78A H 0.0499 -0.4514 0.1846 0.411 Uiso 1 1 calc R . .
H78C H 0.1079 -0.4925 0.1330 0.411 Uiso 1 1 calc R . .
H78B H -0.0027 -0.5030 0.0971 0.411 Uiso 1 1 calc R . .
O16 O 0.3838(13) -0.4857(11) 0.4719(14) 0.249(10) Uani 1 1 d . . .
N5 N 0.2661(8) -0.4572(6) 0.5228(6) 0.114(4) Uani 1 1 d D . .
C79 C 0.302(2) -0.3726(16) 0.4358(17) 0.247(13) Uani 1 1 d DU . .
H79A H 0.3166 -0.3240 0.4774 0.297 Uiso 1 1 calc R . .
H79C H 0.2348 -0.3864 0.4074 0.297 Uiso 1 1 calc R . .
H79B H 0.3390 -0.3627 0.3990 0.297 Uiso 1 1 calc R . .
C80 C 0.3262(15) -0.4432(15) 0.4732(13) 0.171(8) Uani 1 1 d DU . .
C81 C 0.1965(10) -0.4104(10) 0.5363(10) 0.125(5) Uani 1 1 d DU . .
H81A H 0.1441 -0.4453 0.5473 0.187 Uiso 1 1 calc R . .
H81B H 0.1727 -0.3901 0.4893 0.187 Uiso 1 1 calc R . .
H81C H 0.2270 -0.3649 0.5814 0.187 Uiso 1 1 calc R . .
C82 C 0.2829(11) -0.5257(7) 0.5627(7) 0.123(5) Uani 1 1 d DU . .
H82A H 0.2776 -0.5131 0.6165 0.185 Uiso 1 1 calc R . .
H82B H 0.3460 -0.5330 0.5646 0.185 Uiso 1 1 calc R . .
H82C H 0.2359 -0.5754 0.5330 0.185 Uiso 1 1 calc R . .
O17 O 0.0423(8) -0.4987(6) 0.2913(7) 0.128(3) Uani 1 1 d U . .
N6 N 0.0771(5) -0.5975(4) 0.3537(4) 0.0660(18) Uani 1 1 d D . .
C83 C 0.1293(8) -0.6600(6) 0.3668(5) 0.080(3) Uani 1 1 d D . .
H83B H 0.1964 -0.6345 0.3910 0.096 Uiso 1 1 calc R . .
H83C H 0.1208 -0.6961 0.3163 0.096 Uiso 1 1 calc R . .
H83A H 0.1055 -0.6911 0.4020 0.096 Uiso 1 1 calc R . .
C84 C 0.0031(7) -0.5888(6) 0.3927(5) 0.070(2) Uani 1 1 d D . .
H84A H 0.0258 -0.5911 0.4482 0.105 Uiso 1 1 calc R . .
H84B H -0.0531 -0.6327 0.3665 0.105 Uiso 1 1 calc R . .
H84C H -0.0126 -0.5370 0.3891 0.105 Uiso 1 1 calc R . .
C85 C 0.0917(10) -0.5504(9) 0.3048(9) 0.106(4) Uani 1 1 d DU . .
C86 C 0.1759(12) -0.5573(12) 0.2715(12) 0.152(6) Uani 1 1 d DU . .
H86A H 0.1536 -0.5958 0.2206 0.228 Uiso 1 1 calc R . .
H86B H 0.2222 -0.5759 0.3085 0.228 Uiso 1 1 calc R . .
H86C H 0.2053 -0.5044 0.2644 0.228 Uiso 1 1 calc R . .


_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
Zn1 O5 1.933(4) 1_444 ?
Zn1 O3 1.942(4) . ?
Zn1 O7 1.960(4) 2_566 ?
Zn1 O13 1.980(4) . ?
Zn2 O11 1.941(3) 1_444 ?
Zn2 O10 1.959(3) . ?
Zn2 O1 1.981(4) 2_566 ?
Zn2 O15 1.982(3) . ?
Zn3 O9 1.981(3) . ?
Zn3 O14 2.024(4) . ?
Zn3 O4 2.027(4) . ?
Zn3 O12 2.031(3) 1_444 ?
Zn3 O2 2.049(4) 2_566 ?
O1 C1 1.268(7) . ?
O1 Zn2 1.981(4) 2_566 ?
O2 C1 1.248(7) . ?
O2 Zn3 2.049(4) 2_566 ?
O3 C26 1.256(6) . ?
O4 C26 1.253(6) . ?
O5 C33 1.263(7) . ?
O5 Zn1 1.933(4) 1_666 ?
O6 C33 1.249(6) . ?
O7 C34 1.293(7) . ?
O7 Zn1 1.960(4) 2_566 ?
O8 C34 1.235(7) . ?
O9 C59 1.256(6) . ?
O10 C59 1.271(6) . ?
O11 C66 1.264(6) . ?
O11 Zn2 1.941(3) 1_666 ?
O12 C66 1.252(6) . ?
O12 Zn3 2.031(3) 1_666 ?
O13 C89 1.243(7) . ?
O14 C87 1.438(7) . ?
O15 C72 1.267(6) . ?
N1 C19 1.392(6) . ?
N1 C8 1.398(7) . ?
N1 C5 1.431(6) . ?
N2 C52 1.401(6) . ?
N2 C41 1.406(6) . ?
N2 C38 1.421(6) . ?
N4 C72 1.323(6) . ?
N4 C74 1.452(7) . ?
N4 C73 1.469(7) . ?
N8 C89 1.292(8) . ?
N8 C91 1.443(9) . ?
N8 C90 1.456(7) . ?
C1 C2 1.499(7) . ?
C89 C88 1.513(10) . ?
C2 C3 1.382(8) . ?
C2 C7 1.391(8) . ?
C3 C4 1.393(8) . ?
C4 C5 1.380(8) . ?
C5 C6 1.386(8) . ?
C6 C7 1.392(8) . ?
C8 C9 1.392(7) . ?
C8 C13 1.409(7) . ?
C9 C10 1.397(7) . ?
C10 C11 1.413(7) . ?
C10 C20 1.479(7) . ?
C11 C12 1.381(7) . ?
C12 C13 1.399(7) . ?
C13 C14 1.433(7) . ?
C14 C15 1.396(7) . ?
C14 C19 1.404(7) . ?
C15 C16 1.375(7) . ?
C16 C17 1.420(7) . ?
C17 C18 1.401(7) . ?
C17 C27 1.481(7) . ?
C18 C19 1.393(7) . ?
C20 C21 1.392(8) . ?
C20 C25 1.395(7) . ?
C21 C22 1.380(8) . ?
C22 C23 1.392(8) . ?
C23 C24 1.384(7) . ?
C23 C26 1.505(7) . ?
C24 C25 1.382(8) . ?
C27 C32 1.401(7) . ?
C27 C28 1.404(7) . ?
C28 C29 1.385(8) . ?
C29 C30 1.388(8) . ?
C30 C31 1.385(7) . ?
C30 C33 1.493(7) . ?
C31 C32 1.385(7) . ?
C34 C35 1.496(7) . ?
C35 C40 1.392(7) . ?
C35 C36 1.393(7) . ?
C36 C37 1.382(7) . ?
C37 C38 1.391(7) . ?
C38 C39 1.395(7) . ?
C39 C40 1.392(7) . ?
C41 C42 1.392(6) . ?
C41 C46 1.410(6) . ?
C42 C43 1.405(6) . ?
C43 C44 1.413(6) . ?
C43 C53 1.487(6) . ?
C44 C45 1.394(6) . ?
C45 C46 1.379(7) . ?
C46 C47 1.452(6) . ?
C47 C48 1.397(6) . ?
C47 C52 1.410(7) . ?
C48 C49 1.378(6) . ?
C49 C50 1.412(7) . ?
C50 C51 1.401(6) . ?
C50 C60 1.481(6) . ?
C51 C52 1.386(6) . ?
C53 C54 1.401(7) . ?
C53 C58 1.403(6) . ?
C54 C55 1.396(6) . ?
C55 C56 1.388(7) . ?
C56 C57 1.401(7) . ?
C56 C59 1.502(6) . ?
C57 C58 1.383(6) . ?
C60 C61 1.398(7) . ?
C60 C65 1.407(6) . ?
C61 C62 1.386(7) . ?
C62 C63 1.389(7) . ?
C63 C64 1.394(7) . ?
C63 C66 1.509(6) . ?
C64 C65 1.395(7) . ?
C71 C72 1.497(7) . ?
O19 C69 1.225(11) . ?
N3 C69 1.293(12) . ?
N3 C68 1.483(11) . ?
N3 C67 1.483(10) . ?
C69 C70 1.533(13) . ?
O18 C77 1.47(4) . ?
N7 C77 1.397(10) . ?
N7 C76 1.466(9) . ?
N7 C75 1.469(9) . ?
C77 C78 1.507(10) . ?
O16 C80 1.22(2) . ?
N5 C80 1.404(10) . ?
N5 C81 1.458(9) . ?
N5 C82 1.481(9) . ?
C79 C80 1.517(10) . ?
O17 C85 1.261(14) . ?
N6 C85 1.292(14) . ?
N6 C83 1.444(7) . ?
N6 C84 1.445(8) . ?
C85 C86 1.516(9) . ?

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
O5 Zn1 O3 126.33(16) 1_444 . ?
O5 Zn1 O7 107.54(16) 1_444 2_566 ?
O3 Zn1 O7 98.27(17) . 2_566 ?
O5 Zn1 O13 107.44(17) 1_444 . ?
O3 Zn1 O13 96.91(18) . . ?
O7 Zn1 O13 121.52(17) 2_566 . ?
O11 Zn2 O10 123.71(15) 1_444 . ?
O11 Zn2 O1 115.88(15) 1_444 2_566 ?
O10 Zn2 O1 110.09(15) . 2_566 ?
O11 Zn2 O15 101.70(14) 1_444 . ?
O10 Zn2 O15 100.72(14) . . ?
O1 Zn2 O15 99.75(15) 2_566 . ?
O9 Zn3 O14 99.26(15) . . ?
O9 Zn3 O4 109.33(15) . . ?
O14 Zn3 O4 84.00(16) . . ?
O9 Zn3 O12 102.86(15) . 1_444 ?
O14 Zn3 O12 87.14(15) . 1_444 ?
O4 Zn3 O12 147.57(16) . 1_444 ?
O9 Zn3 O2 107.00(17) . 2_566 ?
O14 Zn3 O2 153.52(17) . 2_566 ?
O4 Zn3 O2 84.21(16) . 2_566 ?
O12 Zn3 O2 90.23(16) 1_444 2_566 ?
C1 O1 Zn2 104.9(3) . 2_566 ?
C1 O2 Zn3 164.1(4) . 2_566 ?
C26 O3 Zn1 137.8(3) . . ?
C26 O4 Zn3 150.9(4) . . ?
C33 O5 Zn1 117.3(3) . 1_666 ?
C34 O7 Zn1 111.0(3) . 2_566 ?
C59 O9 Zn3 133.0(3) . . ?
C59 O10 Zn2 131.1(3) . . ?
C66 O11 Zn2 132.2(3) . 1_666 ?
C66 O12 Zn3 135.4(3) . 1_666 ?
C89 O13 Zn1 137.4(4) . . ?
C87 O14 Zn3 124.2(3) . . ?
C72 O15 Zn2 126.7(3) . . ?
C19 N1 C8 108.3(4) . . ?
C19 N1 C5 125.8(4) . . ?
C8 N1 C5 125.6(4) . . ?
C52 N2 C41 107.6(4) . . ?
C52 N2 C38 124.5(4) . . ?
C41 N2 C38 124.7(4) . . ?
C72 N4 C74 121.5(4) . . ?
C72 N4 C73 122.4(5) . . ?
C74 N4 C73 116.1(4) . . ?
C89 N8 C91 118.1(5) . . ?
C89 N8 C90 126.4(6) . . ?
C91 N8 C90 115.4(6) . . ?
O2 C1 O1 122.1(5) . . ?
O2 C1 C2 119.2(5) . . ?
O1 C1 C2 118.7(5) . . ?
O13 C89 N8 121.8(6) . . ?
O13 C89 C88 119.4(6) . . ?
N8 C89 C88 118.3(6) . . ?
C3 C2 C7 119.6(5) . . ?
C3 C2 C1 120.5(5) . . ?
C7 C2 C1 119.9(5) . . ?
C2 C3 C4 120.7(6) . . ?
C5 C4 C3 119.7(6) . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 N1 119.8(5) . . ?
C6 C5 N1 120.2(5) . . ?
C5 C6 C7 120.4(5) . . ?
C2 C7 C6 119.7(5) . . ?
C9 C8 N1 128.9(5) . . ?
C9 C8 C13 122.5(5) . . ?
N1 C8 C13 108.6(4) . . ?
C8 C9 C10 117.5(5) . . ?
C9 C10 C11 120.3(5) . . ?
C9 C10 C20 120.5(5) . . ?
C11 C10 C20 119.2(5) . . ?
C12 C11 C10 121.5(5) . . ?
C11 C12 C13 118.8(4) . . ?
C12 C13 C8 119.2(5) . . ?
C12 C13 C14 133.7(4) . . ?
C8 C13 C14 107.1(4) . . ?
C15 C14 C19 118.9(5) . . ?
C15 C14 C13 134.0(5) . . ?
C19 C14 C13 107.2(4) . . ?
C16 C15 C14 119.5(4) . . ?
C15 C16 C17 121.6(4) . . ?
C18 C17 C16 119.2(5) . . ?
C18 C17 C27 120.7(4) . . ?
C16 C17 C27 120.0(4) . . ?
C19 C18 C17 118.2(4) . . ?
N1 C19 C18 128.6(5) . . ?
N1 C19 C14 108.9(4) . . ?
C18 C19 C14 122.4(4) . . ?
C21 C20 C25 118.1(5) . . ?
C21 C20 C10 122.0(5) . . ?
C25 C20 C10 119.9(5) . . ?
C22 C21 C20 121.0(5) . . ?
C21 C22 C23 120.8(5) . . ?
C24 C23 C22 118.3(5) . . ?
C24 C23 C26 121.5(5) . . ?
C22 C23 C26 120.2(5) . . ?
C25 C24 C23 121.2(5) . . ?
C24 C25 C20 120.6(5) . . ?
O4 C26 O3 124.3(5) . . ?
O4 C26 C23 120.8(5) . . ?
O3 C26 C23 114.9(4) . . ?
C32 C27 C28 117.1(5) . . ?
C32 C27 C17 121.5(4) . . ?
C28 C27 C17 121.3(4) . . ?
C29 C28 C27 121.2(5) . . ?
C28 C29 C30 120.8(5) . . ?
C31 C30 C29 118.7(5) . . ?
C31 C30 C33 119.8(5) . . ?
C29 C30 C33 121.5(5) . . ?
C32 C31 C30 120.8(5) . . ?
C31 C32 C27 121.3(5) . . ?
O6 C33 O5 124.1(5) . . ?
O6 C33 C30 119.5(5) . . ?
O5 C33 C30 116.3(5) . . ?
O8 C34 O7 123.9(5) . . ?
O8 C34 C35 120.5(5) . . ?
O7 C34 C35 115.5(5) . . ?
C40 C35 C36 119.1(5) . . ?
C40 C35 C34 119.5(5) . . ?
C36 C35 C34 121.5(5) . . ?
C37 C36 C35 120.7(5) . . ?
C36 C37 C38 120.1(4) . . ?
C37 C38 C39 119.8(4) . . ?
C37 C38 N2 119.5(4) . . ?
C39 C38 N2 120.7(4) . . ?
C40 C39 C38 119.7(4) . . ?
C39 C40 C35 120.5(4) . . ?
C42 C41 N2 128.1(4) . . ?
C42 C41 C46 122.4(4) . . ?
N2 C41 C46 109.5(4) . . ?
C41 C42 C43 118.0(4) . . ?
C42 C43 C44 119.7(4) . . ?
C42 C43 C53 119.3(4) . . ?
C44 C43 C53 121.0(4) . . ?
C45 C44 C43 121.0(4) . . ?
C46 C45 C44 119.7(4) . . ?
C45 C46 C41 119.1(4) . . ?
C45 C46 C47 134.3(4) . . ?
C41 C46 C47 106.6(4) . . ?
C48 C47 C52 119.2(4) . . ?
C48 C47 C46 133.8(4) . . ?
C52 C47 C46 106.9(4) . . ?
C49 C48 C47 119.3(4) . . ?
C48 C49 C50 121.6(4) . . ?
C51 C50 C49 119.5(4) . . ?
C51 C50 C60 118.5(4) . . ?
C49 C50 C60 122.0(4) . . ?
C52 C51 C50 118.6(4) . . ?
C51 C52 N2 128.6(4) . . ?
C51 C52 C47 121.9(4) . . ?
N2 C52 C47 109.5(4) . . ?
C54 C53 C58 117.9(4) . . ?
C54 C53 C43 120.5(4) . . ?
C58 C53 C43 121.6(4) . . ?
C55 C54 C53 121.1(4) . . ?
C56 C55 C54 120.1(4) . . ?
C55 C56 C57 119.3(4) . . ?
C55 C56 C59 120.4(4) . . ?
C57 C56 C59 120.2(4) . . ?
C58 C57 C56 120.4(4) . . ?
C57 C58 C53 121.1(4) . . ?
O9 C59 O10 125.4(4) . . ?
O9 C59 C56 117.4(4) . . ?
O10 C59 C56 117.1(4) . . ?
C61 C60 C65 118.1(4) . . ?
C61 C60 C50 120.8(4) . . ?
C65 C60 C50 121.0(4) . . ?
C62 C61 C60 121.1(4) . . ?
C61 C62 C63 120.7(4) . . ?
C62 C63 C64 119.1(4) . . ?
C62 C63 C66 120.0(4) . . ?
C64 C63 C66 120.8(4) . . ?
C63 C64 C65 120.5(4) . . ?
C64 C65 C60 120.5(4) . . ?
O12 C66 O11 126.8(4) . . ?
O12 C66 C63 117.1(4) . . ?
O11 C66 C63 116.2(4) . . ?
O15 C72 N4 119.8(5) . . ?
O15 C72 C71 121.0(4) . . ?
N4 C72 C71 119.2(4) . . ?
C69 N3 C68 124.3(8) . . ?
C69 N3 C67 119.1(9) . . ?
C68 N3 C67 116.6(8) . . ?
O19 C69 N3 119.4(10) . . ?
O19 C69 C70 127.1(10) . . ?
N3 C69 C70 113.5(9) . . ?
C77 N7 C76 121.7(18) . . ?
C77 N7 C75 118.6(18) . . ?
C76 N7 C75 119.7(16) . . ?
N7 C77 O18 116(2) . . ?
N7 C77 C78 119.5(19) . . ?
O18 C77 C78 123(2) . . ?
C80 N5 C81 125.7(15) . . ?
C80 N5 C82 111.6(14) . . ?
C81 N5 C82 122.7(14) . . ?
O16 C80 N5 117(2) . . ?
O16 C80 C79 136(2) . . ?
N5 C80 C79 106.5(19) . . ?
C85 N6 C83 121.7(8) . . ?
C85 N6 C84 118.1(8) . . ?
C83 N6 C84 120.2(8) . . ?
O17 C85 N6 120.8(10) . . ?
O17 C85 C86 123.6(13) . . ?
N6 C85 C86 115.5(11) . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        74.66
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         2.157
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.127
####################################################################### 
# 
# 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 1527988'
_audit_update_record             
;
2017-01-18 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C278 H276 Cd9 N25 O62'
_chemical_formula_weight         5970.84

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   Pn

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 -0.114 0.099 0.277 125 44 ' '
2 0.386 0.901 0.777 125 44 ' '
3 0.238 0.698 0.871 10 1 ' '
4 0.738 0.302 0.371 10 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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

_cell_length_a                   15.8325(19)
_cell_length_b                   22.884(3)
_cell_length_c                   36.596(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.523(2)
_cell_angle_gamma                90.00
_cell_volume                     13145(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    37874
_cell_measurement_theta_min      2.0290
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6094
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7661
_exptl_absorpt_correction_T_max  1.0000
_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_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            130506
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         27.51
_reflns_number_total             46757
_reflns_number_gt                43537
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0751P)²+6.5027P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_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   0.389(13)
_refine_ls_number_reflns         46757
_refine_ls_number_parameters     3420
_refine_ls_number_restraints     385
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1363
_refine_ls_wR_factor_gt          0.1315
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.020
_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
Cd3 Cd -0.03144(2) 0.725844(18) 0.206692(13) 0.01829(9) Uani 1 1 d . . .
Cd4 Cd 0.64496(2) 0.697413(18) 0.375948(13) 0.01890(9) Uani 1 1 d . . .
Cd6 Cd 1.11555(3) 1.19566(2) 0.352911(15) 0.02551(10) Uani 1 1 d . . .
Cd7 Cd -0.49410(3) 1.24296(2) 0.235827(15) 0.02611(10) Uani 1 1 d . . .
O1 O -0.1583(3) 0.7072(2) 0.23918(14) 0.0261(10) Uani 1 1 d . . .
O2 O -0.1691(3) 0.7501(2) 0.18525(14) 0.0251(10) Uani 1 1 d . . .
O3 O -0.4802(6) 1.1413(3) 0.2375(3) 0.078(2) Uani 1 1 d U . .
O4 O -0.5904(4) 1.1732(3) 0.2024(2) 0.0596(19) Uani 1 1 d . . .
O5 O -0.4918(4) 0.3403(2) 0.23985(19) 0.0472(15) Uani 1 1 d . . .
O6 O -0.6088(4) 0.3088(3) 0.20677(19) 0.0464(15) Uani 1 1 d . . .
O7 O -0.4216(3) 0.2522(2) 0.18109(15) 0.0302(11) Uani 1 1 d . . .
O8 O -0.3469(3) 0.2362(3) 0.23547(16) 0.0359(12) Uani 1 1 d . . .
O9 O -0.0400(3) 0.6261(2) 0.20165(16) 0.0294(11) Uani 1 1 d . . .
O10 O 0.0070(3) 0.6605(2) 0.15206(17) 0.0338(12) Uani 1 1 d . . .
O11 O 0.0198(3) -0.20205(18) 0.16966(14) 0.0221(10) Uani 1 1 d . . .
O12 O -0.0252(3) -0.16935(18) 0.21973(14) 0.0256(10) Uani 1 1 d . . .
O25 O 0.7716(3) 0.6780(2) 0.34015(14) 0.0275(10) Uani 1 1 d . . .
O26 O 0.7863(3) 0.7102(2) 0.39742(15) 0.0289(11) Uani 1 1 d . . .
O27 O 1.1089(4) 0.2975(2) 0.3398(2) 0.0462(16) Uani 1 1 d . . .
O28 O 1.2132(3) 0.2645(2) 0.38064(16) 0.0304(11) Uani 1 1 d . . .
O29 O 1.1004(3) 1.0954(2) 0.34577(16) 0.0366(12) Uani 1 1 d . . .
O30 O 1.2073(3) 1.1265(2) 0.38624(16) 0.0330(11) Uani 1 1 d . . .
O31 O 0.9648(3) 1.1932(2) 0.34528(15) 0.0275(10) Uani 1 1 d . . .
O32 O 1.0320(3) 1.2075(2) 0.40101(16) 0.0330(11) Uani 1 1 d . . .
O33 O 0.6480(3) 0.80279(19) 0.36530(14) 0.0250(10) Uani 1 1 d . . .
O34 O 0.5966(3) 0.76789(19) 0.41393(14) 0.0246(10) Uani 1 1 d . . .
O35 O 0.6469(3) 1.5979(2) 0.38008(18) 0.0374(13) Uani 1 1 d . . .
O36 O 0.6029(3) 1.6311(2) 0.43061(19) 0.0398(14) Uani 1 1 d . . .
O45 O 1.1773(5) 1.1892(4) 0.3012(2) 0.074(2) Uani 1 1 d U . .
O46 O -0.4959(5) 1.2432(3) 0.2989(2) 0.0596(19) Uani 1 1 d . . .
N1 N -0.5656(3) 0.7415(2) 0.20052(19) 0.0274(13) Uani 1 1 d . . .
N2 N -0.0405(3) 0.2268(2) 0.14041(18) 0.0253(12) Uani 1 1 d . . .
N5 N 1.1816(3) 0.6959(2) 0.38233(18) 0.0245(12) Uani 1 1 d . . .
N6 N 0.6451(3) 1.1980(2) 0.4354(2) 0.0293(14) Uani 1 1 d . . .
N27 N 0.0927(3) 0.7157(3) 0.24629(17) 0.0255(12) Uani 1 1 d . . .
N50 N 0.5186(3) 0.6970(2) 0.33587(17) 0.0261(12) Uani 1 1 d . . .
N72 N 1.2095(9) 1.2178(7) 0.2486(3) 0.101(4) Uani 1 1 d U . .
N74 N -0.5575(7) 1.2129(6) 0.3455(3) 0.097(4) Uani 1 1 d U . .
C1 C -0.2029(4) 0.7302(3) 0.2121(2) 0.0208(13) Uani 1 1 d . . .
C2 C -0.2981(4) 0.7352(3) 0.2105(2) 0.0215(13) Uani 1 1 d . . .
C3 C -0.3442(4) 0.7663(3) 0.18227(19) 0.0233(13) Uani 1 1 d . . .
H3 H -0.3161 0.7849 0.1648 0.028 Uiso 1 1 calc R . .
C4 C -0.4324(4) 0.7700(3) 0.17982(19) 0.0242(13) Uani 1 1 d . . .
H4 H -0.4629 0.7921 0.1613 0.029 Uiso 1 1 calc R . .
C5 C -0.4743(4) 0.7408(3) 0.2049(2) 0.0242(14) Uani 1 1 d . . .
C5EA C 0.0076(4) 0.2766(3) 0.13326(19) 0.0231(13) Uani 1 1 d . . .
C6 C -0.4296(4) 0.7093(3) 0.2338(2) 0.0303(15) Uani 1 1 d . . .
H6 H -0.4583 0.6897 0.2507 0.036 Uiso 1 1 calc R . .
C7 C -0.3411(4) 0.7079(3) 0.2369(2) 0.0298(15) Uani 1 1 d . . .
H7 H -0.3102 0.6887 0.2567 0.036 Uiso 1 1 calc R . .
C8 C -0.6164(4) 0.7914(3) 0.1949(2) 0.0241(14) Uani 1 1 d . . .
C9 C -0.5929(4) 0.8491(3) 0.20046(19) 0.0239(13) Uani 1 1 d . . .
H9 H -0.5364 0.8592 0.2081 0.029 Uiso 1 1 calc R . .
C10 C -0.6554(4) 0.8919(3) 0.1945(2) 0.0246(14) Uani 1 1 d . . .
C11 C -0.7409(4) 0.8751(3) 0.1815(2) 0.0282(15) Uani 1 1 d . . .
H11 H -0.7824 0.9039 0.1767 0.034 Uiso 1 1 calc R . .
C12 C -0.7634(4) 0.8178(3) 0.1760(2) 0.0295(15) Uani 1 1 d . . .
H12 H -0.8193 0.8077 0.1673 0.035 Uiso 1 1 calc R . .
C13 C -0.7011(4) 0.7744(3) 0.1836(2) 0.0235(13) Uani 1 1 d . . .
C14 C -0.7029(4) 0.7108(3) 0.1823(2) 0.0241(14) Uani 1 1 d . . .
C15 C -0.7640(4) 0.6687(3) 0.1739(2) 0.0311(16) Uani 1 1 d . . .
H15 H -0.8195 0.6797 0.1652 0.037 Uiso 1 1 calc R . .
C16 C -0.7439(4) 0.6100(3) 0.1782(2) 0.0366(18) Uani 1 1 d . . .
H16 H -0.7866 0.5822 0.1733 0.044 Uiso 1 1 calc R . .
C17 C -0.6589(4) 0.5917(3) 0.1899(2) 0.0267(14) Uani 1 1 d . . .
C18 C -0.5942(4) 0.6350(3) 0.1966(2) 0.0258(14) Uani 1 1 d . . .
H18 H -0.5374 0.6244 0.2029 0.031 Uiso 1 1 calc R . .
C19 C -0.6173(4) 0.6921(3) 0.1935(2) 0.0249(14) Uani 1 1 d . . .
C20 C -0.6305(4) 0.9540(3) 0.20072(19) 0.0233(13) Uani 1 1 d . . .
C21 C -0.5577(4) 0.9685(3) 0.2251(2) 0.0284(14) Uani 1 1 d . . .
H21 H -0.5269 0.9392 0.2385 0.034 Uiso 1 1 calc R . .
C22 C -0.5308(5) 1.0266(3) 0.2293(2) 0.0346(16) Uani 1 1 d . . .
H22 H -0.4813 1.0353 0.2450 0.042 Uiso 1 1 calc R . .
C23 C -0.5762(5) 1.0710(3) 0.2109(2) 0.0295(15) Uani 1 1 d . . .
C24 C -0.6507(5) 1.0580(3) 0.1880(2) 0.0346(16) Uani 1 1 d . . .
H24 H -0.6827 1.0880 0.1759 0.042 Uiso 1 1 calc R . .
C25 C -0.6784(5) 1.0000(3) 0.1827(2) 0.0315(15) Uani 1 1 d . . .
H25 H -0.7285 0.9919 0.1673 0.038 Uiso 1 1 calc R . .
C26 C -0.5480(6) 1.1328(4) 0.2169(3) 0.0406(18) Uani 1 1 d . . .
C27 C -0.6353(5) 0.5301(3) 0.1961(2) 0.0322(16) Uani 1 1 d . . .
C28 C -0.6908(5) 0.4842(3) 0.1846(2) 0.0356(17) Uani 1 1 d . . .
H28 H -0.7443 0.4929 0.1720 0.043 Uiso 1 1 calc R . .
C29 C -0.6687(6) 0.4268(3) 0.1914(2) 0.0387(18) Uani 1 1 d . . .
H29 H -0.7067 0.3971 0.1831 0.046 Uiso 1 1 calc R . .
C30 C -0.5888(5) 0.4129(3) 0.2108(2) 0.0329(16) Uani 1 1 d . . .
C31 C -0.5343(6) 0.4561(3) 0.2225(2) 0.0419(19) Uani 1 1 d . . .
H31 H -0.4812 0.4472 0.2353 0.050 Uiso 1 1 calc R . .
C32 C -0.5575(5) 0.5142(3) 0.2156(3) 0.0409(19) Uani 1 1 d . . .
H32 H -0.5193 0.5434 0.2243 0.049 Uiso 1 1 calc R . .
C33 C -0.5637(6) 0.3506(3) 0.2195(2) 0.0381(18) Uani 1 1 d . . .
C34 C -0.3522(4) 0.2417(3) 0.2012(2) 0.0247(14) Uani 1 1 d . . .
C35 C -0.2723(4) 0.2349(3) 0.1833(2) 0.0250(14) Uani 1 1 d . . .
C36 C -0.2023(4) 0.2059(3) 0.2030(2) 0.0282(14) Uani 1 1 d . . .
H36 H -0.2069 0.1895 0.2259 0.034 Uiso 1 1 calc R . .
C37 C -0.1267(4) 0.2021(3) 0.1882(2) 0.0290(15) Uani 1 1 d . . .
H37 H -0.0807 0.1822 0.2009 0.035 Uiso 1 1 calc R . .
C38 C -0.1189(4) 0.2278(3) 0.1545(2) 0.0235(13) Uani 1 1 d . . .
C39 C -0.1887(4) 0.2551(3) 0.1341(2) 0.0257(14) Uani 1 1 d . . .
H39 H -0.1844 0.2707 0.1110 0.031 Uiso 1 1 calc R . .
C40 C -0.2656(4) 0.2584(3) 0.1494(2) 0.0257(13) Uani 1 1 d . . .
H40 H -0.3125 0.2767 0.1362 0.031 Uiso 1 1 calc R . .
C41 C 0.0119(4) 0.1780(3) 0.13901(18) 0.0200(12) Uani 1 1 d . . .
C42 C -0.0043(4) 0.1200(3) 0.1479(2) 0.0226(13) Uani 1 1 d . . .
H42 H -0.0556 0.1093 0.1558 0.027 Uiso 1 1 calc R . .
C43 C 0.0586(4) 0.0791(3) 0.14456(19) 0.0229(13) Uani 1 1 d . . .
C44 C 0.1337(4) 0.0946(3) 0.1320(2) 0.0242(13) Uani 1 1 d . . .
H44 H 0.1735 0.0658 0.1288 0.029 Uiso 1 1 calc R . .
C45 C 0.1515(4) 0.1526(3) 0.1239(2) 0.0249(13) Uani 1 1 d . . .
H45 H 0.2032 0.1627 0.1161 0.030 Uiso 1 1 calc R . .
C46 C 0.0906(4) 0.1948(3) 0.1278(2) 0.0223(13) Uani 1 1 d . . .
C47 C 0.0872(4) 0.2579(3) 0.12489(18) 0.0197(12) Uani 1 1 d . . .
C48 C 0.1462(4) 0.3014(3) 0.1189(2) 0.0291(15) Uani 1 1 d . . .
H48 H 0.1990 0.2910 0.1123 0.035 Uiso 1 1 calc R . .
C49 C 0.1262(4) 0.3597(3) 0.1226(2) 0.0258(14) Uani 1 1 d . . .
H49 H 0.1659 0.3883 0.1188 0.031 Uiso 1 1 calc R . .
C50 C 0.0471(4) 0.3763(3) 0.13206(19) 0.0228(13) Uani 1 1 d . . .
C52 C -0.0143(4) 0.3339(3) 0.13652(19) 0.0224(13) Uani 1 1 d . . .
H52 H -0.0684 0.3444 0.1415 0.027 Uiso 1 1 calc R . .
C53 C 0.0452(4) 0.0162(3) 0.15606(19) 0.0224(13) Uani 1 1 d . . .
C54 C 0.0098(4) 0.0050(3) 0.1890(2) 0.0269(14) Uani 1 1 d . . .
H54 H -0.0051 0.0359 0.2033 0.032 Uiso 1 1 calc R . .
C55 C -0.0025(4) -0.0519(3) 0.1998(2) 0.0249(13) Uani 1 1 d . . .
H55 H -0.0233 -0.0592 0.2219 0.030 Uiso 1 1 calc R . .
C56 C 0.0164(4) -0.0990(3) 0.1772(2) 0.0234(13) Uani 1 1 d . . .
C57 C 0.0528(4) -0.0873(3) 0.1452(2) 0.0229(13) Uani 1 1 d . . .
H57 H 0.0684 -0.1182 0.1309 0.027 Uiso 1 1 calc R . .
C58 C 0.0662(4) -0.0300(3) 0.13446(19) 0.0230(13) Uani 1 1 d . . .
H58 H 0.0892 -0.0228 0.1128 0.028 Uiso 1 1 calc R . .
C59 C 0.0020(3) -0.1607(3) 0.1902(2) 0.0215(13) Uani 1 1 d . . .
C60 C 0.0297(4) 0.4394(3) 0.13973(19) 0.0220(12) Uani 1 1 d . . .
C61 C 0.0726(4) 0.4846(3) 0.1250(2) 0.0235(13) Uani 1 1 d . . .
H61 H 0.1119 0.4760 0.1090 0.028 Uiso 1 1 calc R . .
C62 C 0.0579(4) 0.5439(3) 0.13380(18) 0.0209(12) Uani 1 1 d . . .
H62 H 0.0867 0.5738 0.1234 0.025 Uiso 1 1 calc R . .
C63 C -0.0006(4) 0.5569(3) 0.15823(19) 0.0222(13) Uani 1 1 d . . .
C64 C -0.0452(4) 0.5106(3) 0.1722(2) 0.0308(16) Uani 1 1 d . . .
H64 H -0.0852 0.5186 0.1880 0.037 Uiso 1 1 calc R . .
C65 C -0.0307(4) 0.4547(3) 0.1628(2) 0.0319(16) Uani 1 1 d . . .
H65 H -0.0623 0.4251 0.1720 0.038 Uiso 1 1 calc R . .
C66 C -0.0122(4) 0.6187(3) 0.1700(2) 0.0264(14) Uani 1 1 d . . .
C133 C 0.8169(4) 0.6946(3) 0.3691(2) 0.0231(13) Uani 1 1 d . . .
C134 C 0.9131(4) 0.6958(3) 0.37081(19) 0.0213(12) Uani 1 1 d . . .
C135 C 0.9609(4) 0.7247(3) 0.39997(19) 0.0220(12) Uani 1 1 d . . .
H135 H 0.9338 0.7435 0.4177 0.026 Uiso 1 1 calc R . .
C136 C 1.0497(4) 0.7255(3) 0.4025(2) 0.0246(13) Uani 1 1 d . . .
H136 H 1.0811 0.7453 0.4219 0.030 Uiso 1 1 calc R . .
C137 C 1.0911(4) 0.6976(3) 0.3771(2) 0.0233(13) Uani 1 1 d . . .
C138 C 1.0443(4) 0.6682(3) 0.3471(2) 0.0286(14) Uani 1 1 d . . .
H138 H 1.0723 0.6492 0.3296 0.034 Uiso 1 1 calc R . .
C139 C 0.9557(4) 0.6679(3) 0.3441(2) 0.0257(14) Uani 1 1 d . . .
H139 H 0.9243 0.6491 0.3242 0.031 Uiso 1 1 calc R . .
C140 C 1.2330(4) 0.7451(3) 0.38939(19) 0.0215(13) Uani 1 1 d . . .
C141 C 1.2107(4) 0.8028(3) 0.3843(2) 0.0249(14) Uani 1 1 d . . .
H141 H 1.1543 0.8136 0.3771 0.030 Uiso 1 1 calc R . .
C142 C 1.2743(4) 0.8445(3) 0.39025(19) 0.0242(13) Uani 1 1 d . . .
C143 C 1.3583(4) 0.8281(3) 0.4024(2) 0.0292(15) Uani 1 1 d . . .
H143 H 1.3997 0.8570 0.4070 0.035 Uiso 1 1 calc R . .
C144 C 1.3813(4) 0.7702(3) 0.4077(2) 0.0302(16) Uani 1 1 d . . .
H144 H 1.4377 0.7599 0.4152 0.036 Uiso 1 1 calc R . .
C145 C 1.3168(4) 0.7268(3) 0.4014(2) 0.0235(14) Uani 1 1 d . . .
C146 C 1.3169(4) 0.6637(3) 0.4015(2) 0.0259(14) Uani 1 1 d . . .
C147 C 1.3791(4) 0.6210(3) 0.4107(2) 0.0289(15) Uani 1 1 d . . .
H147 H 1.4343 0.6313 0.4204 0.035 Uiso 1 1 calc R . .
C148 C 1.3565(4) 0.5630(3) 0.4050(2) 0.0297(15) Uani 1 1 d . . .
H148 H 1.3980 0.5342 0.4099 0.036 Uiso 1 1 calc R . .
C149 C 1.2722(4) 0.5463(3) 0.3920(2) 0.0251(13) Uani 1 1 d . . .
C150 C 1.2095(4) 0.5878(3) 0.3846(2) 0.0260(14) Uani 1 1 d . . .
H150 H 1.1533 0.5772 0.3769 0.031 Uiso 1 1 calc R . .
C151 C 1.2331(4) 0.6465(3) 0.3891(2) 0.0233(13) Uani 1 1 d . . .
C152 C 1.2500(4) 0.9067(3) 0.38353(19) 0.0213(12) Uani 1 1 d . . .
C153 C 1.1762(4) 0.9214(3) 0.3600(2) 0.0307(15) Uani 1 1 d . . .
H153 H 1.1448 0.8921 0.3469 0.037 Uiso 1 1 calc R . .
C154 C 1.1491(4) 0.9785(3) 0.3559(2) 0.0274(14) Uani 1 1 d . . .
H154 H 1.0990 0.9872 0.3407 0.033 Uiso 1 1 calc R . .
C155 C 1.1966(4) 1.0238(3) 0.37468(19) 0.0238(13) Uani 1 1 d . . .
C156 C 1.2699(4) 1.0099(3) 0.3974(2) 0.0263(14) Uani 1 1 d . . .
H156 H 1.3020 1.0396 0.4097 0.032 Uiso 1 1 calc R . .
C157 C 1.2965(4) 0.9535(3) 0.4022(2) 0.0269(14) Uani 1 1 d . . .
H157 H 1.3460 0.9455 0.4181 0.032 Uiso 1 1 calc R . .
C158 C 1.1663(4) 1.0847(3) 0.3686(2) 0.0249(13) Uani 1 1 d . . .
C159 C 1.2505(4) 0.4839(3) 0.3845(2) 0.0262(14) Uani 1 1 d . . .
C160 C 1.2968(4) 0.4377(3) 0.4025(2) 0.0250(13) Uani 1 1 d . . .
H160 H 1.3448 0.4457 0.4193 0.030 Uiso 1 1 calc R . .
C161 C 1.2725(4) 0.3802(3) 0.3957(2) 0.0280(14) Uani 1 1 d . . .
H161 H 1.3039 0.3502 0.4080 0.034 Uiso 1 1 calc R . .
C162 C 1.2015(4) 0.3673(3) 0.3707(2) 0.0286(15) Uani 1 1 d . . .
C163 C 1.1547(4) 0.4130(3) 0.3518(2) 0.0305(15) Uani 1 1 d . . .
H163 H 1.1067 0.4050 0.3351 0.037 Uiso 1 1 calc R . .
C164 C 1.1816(4) 0.4699(3) 0.3587(2) 0.0301(15) Uani 1 1 d . . .
H164 H 1.1521 0.5000 0.3455 0.036 Uiso 1 1 calc R . .
C165 C 1.1712(4) 0.3057(3) 0.3633(2) 0.0280(14) Uani 1 1 d . . .
C166 C 0.9644(4) 1.1996(3) 0.3794(2) 0.0229(13) Uani 1 1 d . . .
C167 C 0.8811(4) 1.1983(3) 0.3946(2) 0.0258(14) Uani 1 1 d . . .
C168 C 0.8740(4) 1.2216(3) 0.4292(2) 0.0313(16) Uani 1 1 d . . .
H168 H 0.9217 1.2373 0.4434 0.038 Uiso 1 1 calc R . .
C169 C 0.7967(4) 1.2216(3) 0.4426(2) 0.0290(15) Uani 1 1 d . . .
H169 H 0.7925 1.2376 0.4656 0.035 Uiso 1 1 calc R . .
C170 C 0.7250(4) 1.1979(3) 0.4219(2) 0.0269(15) Uani 1 1 d . . .
C171 C 0.7323(4) 1.1736(3) 0.3879(2) 0.0353(17) Uani 1 1 d . . .
H171 H 0.6849 1.1568 0.3741 0.042 Uiso 1 1 calc R . .
C172 C 0.8102(5) 1.1743(4) 0.3741(3) 0.0381(17) Uani 1 1 d . . .
H172 H 0.8145 1.1585 0.3510 0.046 Uiso 1 1 calc R . .
C173 C 0.6016(4) 1.2464(3) 0.4445(2) 0.0249(14) Uani 1 1 d . . .
C174 C 0.6212(4) 1.3058(3) 0.4405(2) 0.0230(13) Uani 1 1 d . . .
H174 H 0.6729 1.3167 0.4331 0.028 Uiso 1 1 calc R . .
C175 C 0.5633(4) 1.3475(3) 0.44777(19) 0.0220(12) Uani 1 1 d . . .
C176 C 0.4853(4) 1.3300(3) 0.4601(2) 0.0249(13) Uani 1 1 d . . .
H176 H 0.4464 1.3584 0.4652 0.030 Uiso 1 1 calc R . .
C177 C 0.4665(4) 1.2713(3) 0.4647(2) 0.0247(14) Uani 1 1 d . . .
H177 H 0.4162 1.2605 0.4735 0.030 Uiso 1 1 calc R . .
C178 C 0.5236(4) 1.2291(3) 0.4561(2) 0.0217(13) Uani 1 1 d . . .
C179 C 0.5212(4) 1.1662(3) 0.45337(19) 0.0219(12) Uani 1 1 d . . .
C180 C 0.4631(4) 1.1223(3) 0.46072(19) 0.0229(13) Uani 1 1 d . . .
H180 H 0.4138 1.1324 0.4705 0.027 Uiso 1 1 calc R . .
C181 C 0.4793(4) 1.0644(3) 0.45340(19) 0.0227(13) Uani 1 1 d . . .
H181 H 0.4412 1.0358 0.4589 0.027 Uiso 1 1 calc R . .
C182 C 0.5528(4) 1.0480(3) 0.43771(19) 0.0225(13) Uani 1 1 d . . .
C183 C 0.6120(4) 1.0899(3) 0.4310(2) 0.0280(15) Uani 1 1 d . . .
H183 H 0.6611 1.0794 0.4211 0.034 Uiso 1 1 calc R . .
C184 C 0.5966(4) 1.1479(3) 0.4395(2) 0.0252(14) Uani 1 1 d . . .
C185 C 0.5803(4) 1.4108(3) 0.44008(19) 0.0213(13) Uani 1 1 d . . .
C186 C 0.5435(4) 1.4557(3) 0.45714(19) 0.0251(13) Uani 1 1 d . . .
H186 H 0.5081 1.4471 0.4748 0.030 Uiso 1 1 calc R . .
C187 C 0.5579(4) 1.5136(3) 0.44869(19) 0.0245(13) Uani 1 1 d . . .
H187 H 0.5323 1.5432 0.4607 0.029 Uiso 1 1 calc R . .
C188 C 0.6096(4) 1.5273(3) 0.4226(2) 0.0259(14) Uani 1 1 d . . .
C189 C 0.6491(5) 1.4830(3) 0.4059(2) 0.0338(16) Uani 1 1 d . . .
H189 H 0.6848 1.4919 0.3884 0.041 Uiso 1 1 calc R . .
C190 C 0.6357(5) 1.4249(3) 0.4151(2) 0.0331(16) Uani 1 1 d . . .
H190 H 0.6643 1.3953 0.4043 0.040 Uiso 1 1 calc R . .
C191 C 0.6205(4) 1.5894(3) 0.4103(2) 0.0276(15) Uani 1 1 d . . .
C192 C 0.5678(4) 0.9866(3) 0.4271(2) 0.0225(13) Uani 1 1 d . . .
C193 C 0.6043(4) 0.9758(3) 0.3955(2) 0.0271(14) Uani 1 1 d . . .
H193 H 0.6183 1.0071 0.3812 0.032 Uiso 1 1 calc R . .
C194 C 0.6206(4) 0.9186(3) 0.3845(2) 0.0276(14) Uani 1 1 d . . .
H194 H 0.6449 0.9120 0.3631 0.033 Uiso 1 1 calc R . .
C195 C 0.5998(4) 0.8712(3) 0.40625(19) 0.0206(12) Uani 1 1 d . . .
C196 C 0.5634(4) 0.8821(3) 0.43825(17) 0.0197(12) Uani 1 1 d . . .
H196 H 0.5498 0.8511 0.4529 0.024 Uiso 1 1 calc R . .
C197 C 0.5474(4) 0.9386(3) 0.44819(19) 0.0216(13) Uani 1 1 d . . .
H197 H 0.5225 0.9452 0.4695 0.026 Uiso 1 1 calc R . .
C198 C 0.6175(4) 0.8104(2) 0.3939(2) 0.0209(13) Uani 1 1 d . . .
C209 C 0.4667(4) 0.6510(3) 0.3343(2) 0.0318(16) Uani 1 1 d . . .
H209 H 0.4878 0.6162 0.3449 0.038 Uiso 1 1 calc R . .
C210 C 0.3829(4) 0.6522(3) 0.3176(2) 0.0312(16) Uani 1 1 d . . .
H210 H 0.3492 0.6189 0.3173 0.037 Uiso 1 1 calc R . .
C211 C 0.3495(4) 0.7039(3) 0.30123(19) 0.0258(13) Uani 1 1 d . . .
C212 C 0.4022(4) 0.7515(3) 0.3032(2) 0.0331(16) Uani 1 1 d . . .
H212 H 0.3824 0.7869 0.2929 0.040 Uiso 1 1 calc R . .
C213 C 0.4870(5) 0.7469(3) 0.3209(3) 0.0375(18) Uani 1 1 d . . .
H213 H 0.5219 0.7798 0.3221 0.045 Uiso 1 1 calc R . .
C214 C 0.1316(4) 0.6643(3) 0.2522(2) 0.0330(17) Uani 1 1 d . . .
H214 H 0.1017 0.6307 0.2442 0.040 Uiso 1 1 calc R . .
C215 C 0.2157(4) 0.6583(3) 0.2697(2) 0.0310(16) Uani 1 1 d . . .
H215 H 0.2409 0.6215 0.2724 0.037 Uiso 1 1 calc R . .
C216 C 0.2606(4) 0.7073(3) 0.28294(19) 0.0273(14) Uani 1 1 d . . .
C217 C 0.2183(4) 0.7603(3) 0.2787(2) 0.0320(16) Uani 1 1 d . . .
H217 H 0.2452 0.7942 0.2883 0.038 Uiso 1 1 calc R . .
C218 C 0.1362(4) 0.7633(3) 0.2603(2) 0.0322(17) Uani 1 1 d . . .
H218 H 0.1098 0.7997 0.2574 0.039 Uiso 1 1 calc R . .
C219 C -0.4936(10) 1.1387(5) 0.3210(5) 0.101(5) Uani 1 1 d DU . .
H21A H -0.5438 1.1151 0.3155 0.151 Uiso 1 1 calc R . .
H21B H -0.4655 1.1290 0.3451 0.151 Uiso 1 1 calc R . .
H21C H -0.4558 1.1315 0.3030 0.151 Uiso 1 1 calc R . .
C220 C -0.5191(8) 1.2043(5) 0.3200(4) 0.073(3) Uani 1 1 d DU . .
C221 C -0.5753(10) 1.2850(7) 0.3477(5) 0.101(5) Uani 1 1 d U . .
H22A H -0.6355 1.2921 0.3453 0.151 Uiso 1 1 calc R . .
H22B H -0.5515 1.3044 0.3282 0.151 Uiso 1 1 calc R . .
H22C H -0.5490 1.2997 0.3710 0.151 Uiso 1 1 calc R . .
C222 C -0.5989(8) 1.1759(5) 0.3684(4) 0.072(3) Uani 1 1 d U . .
H22D H -0.6566 1.1695 0.3574 0.107 Uiso 1 1 calc R . .
H22E H -0.5988 1.1939 0.3921 0.107 Uiso 1 1 calc R . .
H22F H -0.5695 1.1392 0.3712 0.107 Uiso 1 1 calc R . .
C223 C 1.0658(10) 1.2089(8) 0.2558(5) 0.107(4) Uani 1 1 d U . .
H22G H 1.0534 1.1847 0.2343 0.160 Uiso 1 1 calc R . .
H22H H 1.0517 1.2487 0.2495 0.160 Uiso 1 1 calc R . .
H22I H 1.0328 1.1959 0.2745 0.160 Uiso 1 1 calc R . .
C224 C 1.1555(9) 1.2047(6) 0.2696(4) 0.075(3) Uani 1 1 d U . .
C225 C 1.2977(10) 1.2150(7) 0.2645(5) 0.098(4) Uani 1 1 d U . .
H22J H 1.3011 1.2056 0.2902 0.146 Uiso 1 1 calc R . .
H22K H 1.3243 1.2522 0.2617 0.146 Uiso 1 1 calc R . .
H22L H 1.3264 1.1855 0.2521 0.146 Uiso 1 1 calc R . .
C226 C 1.1941(11) 1.2393(7) 0.2118(5) 0.102(4) Uani 1 1 d U . .
H22M H 1.1966 1.2076 0.1948 0.153 Uiso 1 1 calc R . .
H22N H 1.2365 1.2679 0.2081 0.153 Uiso 1 1 calc R . .
H22O H 1.1387 1.2570 0.2077 0.153 Uiso 1 1 calc R . .
Cd1 Cd 0.71591(3) 0.793842(18) -0.004631(13) 0.01926(9) Uani 1 1 d . . .
Cd2 Cd 0.28255(2) 1.250773(18) 0.002451(13) 0.01824(9) Uani 1 1 d . . .
Cd5 Cd 0.39405(3) 1.241949(18) 0.089717(13) 0.01873(9) Uani 1 1 d . . .
Cd8 Cd 0.82921(2) 0.786614(18) 0.082208(13) 0.01819(9) Uani 1 1 d . . .
O13 O 0.7080(3) 0.73289(19) 0.09613(14) 0.0242(10) Uani 1 1 d . . .
O14 O 0.6855(2) 0.80394(18) 0.05527(13) 0.0185(9) Uani 1 1 d . . .
O15 O 0.3880(3) 0.3386(2) 0.08956(16) 0.0330(11) Uani 1 1 d . . .
O16 O 0.2736(3) 0.3139(2) 0.05051(16) 0.0333(12) Uani 1 1 d . . .
O17 O 0.3347(3) 1.15691(18) 0.08033(14) 0.0253(10) Uani 1 1 d . . .
O18 O 0.2416(3) 1.1697(2) 0.02945(14) 0.0255(10) Uani 1 1 d . . .
O19 O 0.4256(3) 1.23379(19) 0.02947(14) 0.0224(9) Uani 1 1 d . . .
O20 O 0.4046(3) 1.3049(2) -0.01154(15) 0.0309(11) Uani 1 1 d . . .
O21 O 0.7230(3) 1.69683(18) -0.00354(15) 0.0276(10) Uani 1 1 d . . .
O22 O 0.8382(3) 1.7224(2) 0.03525(16) 0.0313(11) Uani 1 1 d . . .
O23 O 0.7740(3) 0.88001(18) 0.00405(13) 0.0246(9) Uani 1 1 d . . .
O24 O 0.8706(3) 0.86629(19) 0.05367(14) 0.0250(10) Uani 1 1 d . . .
O37 O 0.3457(3) 1.2417(2) 0.14557(15) 0.0306(11) Uani 1 1 d . . .
H37A H 0.2912 1.2348 0.1430 0.046 Uiso 1 1 d R . .
H37B H 0.3548 1.2754 0.1564 0.046 Uiso 1 1 d R . .
O38 O 0.5261(3) 1.2207(2) 0.11287(15) 0.0346(12) Uani 1 1 d . . .
H38A H 0.5405 1.1867 0.1052 0.052 Uiso 1 1 d R . .
H38B H 0.5308 1.2200 0.1367 0.052 Uiso 1 1 d R . .
O39 O 0.2923(3) 1.2015(2) -0.05088(13) 0.0256(10) Uani 1 1 d . . .
H39A H 0.3342 1.1758 -0.0480 0.038 Uiso 1 1 d R . .
H39B H 0.3022 1.2257 -0.0686 0.038 Uiso 1 1 d R . .
O40 O 0.1536(3) 1.2800(2) -0.02197(15) 0.0300(11) Uani 1 1 d . . .
H40B H 0.1310 1.2552 -0.0389 0.045 Uiso 1 1 d R . .
O41 O 0.7703(3) 0.79705(19) -0.05932(14) 0.0262(10) Uani 1 1 d . . .
H41A H 0.7650 0.8316 -0.0685 0.039 Uiso 1 1 d R . .
H41B H 0.7432 0.7729 -0.0746 0.039 Uiso 1 1 d R . .
O42 O 0.5838(3) 0.8138(3) -0.02916(16) 0.0401(13) Uani 1 1 d . . .
H42A H 0.5461 0.7944 -0.0180 0.060 Uiso 1 1 d R . .
H42B H 0.5753 0.8040 -0.0528 0.060 Uiso 1 1 d R . .
O43 O 0.9572(3) 0.75386(19) 0.10541(14) 0.0242(10) Uani 1 1 d . . .
H43A H 0.9822 0.7365 0.0885 0.036 Uiso 1 1 d R . .
H43B H 0.9528 0.7287 0.1230 0.036 Uiso 1 1 d R . .
O44 O 0.8222(3) 0.8375(2) 0.13491(13) 0.0244(9) Uani 1 1 d . . .
H44A H 0.8686 0.8572 0.1409 0.037 Uiso 1 1 d R . .
H44B H 0.8157 0.8137 0.1527 0.037 Uiso 1 1 d R . .
N3 N 0.2978(3) 0.7475(2) 0.07354(17) 0.0212(11) Uani 1 1 d . . .
N4 N 0.8146(3) 1.2892(2) 0.01231(17) 0.0225(11) Uani 1 1 d . . .
C67 C 0.6588(4) 0.7650(3) 0.07567(17) 0.0180(11) Uani 1 1 d . . .
C68 C 0.5631(4) 0.7589(3) 0.07479(18) 0.0189(12) Uani 1 1 d . . .
C69 C 0.5287(3) 0.7195(3) 0.09782(18) 0.0187(12) Uani 1 1 d . . .
H69 H 0.5648 0.6952 0.1131 0.022 Uiso 1 1 calc R . .
C70 C 0.4422(4) 0.7161(3) 0.09829(19) 0.0220(13) Uani 1 1 d . . .
H70 H 0.4202 0.6904 0.1143 0.026 Uiso 1 1 calc R . .
C71 C 0.3871(3) 0.7514(3) 0.07464(18) 0.0184(12) Uani 1 1 d . . .
C72 C 0.4213(4) 0.7905(3) 0.05075(19) 0.0213(13) Uani 1 1 d . . .
H72 H 0.3855 0.8134 0.0344 0.026 Uiso 1 1 calc R . .
C73 C 0.5100(4) 0.7946(3) 0.05189(19) 0.0218(13) Uani 1 1 d . . .
H73 H 0.5331 0.8216 0.0370 0.026 Uiso 1 1 calc R . .
C74 C 0.2489(4) 0.6957(3) 0.06770(19) 0.0200(12) Uani 1 1 d . . .
C75 C 0.2758(4) 0.6379(3) 0.06978(19) 0.0197(12) Uani 1 1 d . . .
H75 H 0.3329 0.6288 0.0767 0.024 Uiso 1 1 calc R . .
C76 C 0.2158(4) 0.5941(3) 0.06140(19) 0.0214(13) Uani 1 1 d . . .
C77 C 0.1297(4) 0.6094(3) 0.0523(2) 0.0265(14) Uani 1 1 d . . .
H77 H 0.0899 0.5798 0.0469 0.032 Uiso 1 1 calc R . .
C78 C 0.1017(4) 0.6662(3) 0.05085(19) 0.0217(13) Uani 1 1 d . . .
H78 H 0.0442 0.6751 0.0449 0.026 Uiso 1 1 calc R . .
C79 C 0.1633(4) 0.7109(3) 0.05880(19) 0.0188(12) Uani 1 1 d . . .
C80 C 0.1579(4) 0.7737(3) 0.0582(2) 0.0210(13) Uani 1 1 d . . .
C81 C 0.0903(4) 0.8132(3) 0.04948(19) 0.0198(12) Uani 1 1 d . . .
H81 H 0.0348 0.7996 0.0434 0.024 Uiso 1 1 calc R . .
C82 C 0.1073(4) 0.8721(3) 0.0500(2) 0.0244(13) Uani 1 1 d . . .
H82 H 0.0629 0.8984 0.0439 0.029 Uiso 1 1 calc R . .
C83 C 0.1909(4) 0.8934(3) 0.05969(19) 0.0219(13) Uani 1 1 d . . .
C84 C 0.2576(4) 0.8546(3) 0.06926(19) 0.0210(13) Uani 1 1 d . . .
H84 H 0.3122 0.8682 0.0772 0.025 Uiso 1 1 calc R . .
C85 C 0.2410(4) 0.7949(3) 0.06675(19) 0.0193(12) Uani 1 1 d . . .
C86 C 0.2440(4) 0.5316(3) 0.06273(19) 0.0192(12) Uani 1 1 d . . .
C87 C 0.3044(4) 0.5114(3) 0.09107(18) 0.0221(12) Uani 1 1 d . . .
H87 H 0.3279 0.5371 0.1093 0.027 Uiso 1 1 calc R . .
C88 C 0.3295(4) 0.4537(3) 0.0922(2) 0.0250(14) Uani 1 1 d . . .
H88 H 0.3708 0.4408 0.1109 0.030 Uiso 1 1 calc R . .
C89 C 0.2934(4) 0.4147(3) 0.0655(2) 0.0238(13) Uani 1 1 d . . .
C90 C 0.2319(4) 0.4338(3) 0.03727(19) 0.0237(13) Uani 1 1 d . . .
H90 H 0.2067 0.4076 0.0197 0.028 Uiso 1 1 calc R . .
C91 C 0.2086(4) 0.4923(3) 0.03570(19) 0.0239(13) Uani 1 1 d . . .
H91 H 0.1691 0.5055 0.0164 0.029 Uiso 1 1 calc R . .
C92 C 0.3191(4) 0.3509(3) 0.0682(2) 0.0248(14) Uani 1 1 d . . .
C93 C 0.2103(4) 0.9569(3) 0.05974(18) 0.0194(12) Uani 1 1 d . . .
C94 C 0.1664(4) 0.9944(3) 0.03340(19) 0.0215(13) Uani 1 1 d . . .
H94 H 0.1219 0.9797 0.0169 0.026 Uiso 1 1 calc R . .
C95 C 0.1885(4) 1.0528(3) 0.03165(18) 0.0204(12) Uani 1 1 d . . .
H95 H 0.1597 1.0769 0.0137 0.024 Uiso 1 1 calc R . .
C96 C 0.2540(4) 1.0755(3) 0.05687(18) 0.0184(12) Uani 1 1 d . . .
C97 C 0.2965(4) 1.0389(3) 0.08376(18) 0.0211(12) Uani 1 1 d . . .
H97 H 0.3396 1.0539 0.1009 0.025 Uiso 1 1 calc R . .
C98 C 0.2749(4) 0.9810(3) 0.08505(18) 0.0200(12) Uani 1 1 d . . .
H98 H 0.3039 0.9572 0.1031 0.024 Uiso 1 1 calc R . .
C99 C 0.2785(4) 1.1396(3) 0.05524(19) 0.0216(12) Uani 1 1 d . . .
C100 C 0.4535(4) 1.2736(3) 0.00944(18) 0.0199(12) Uani 1 1 d . . .
C101 C 0.5483(4) 1.2790(3) 0.01026(18) 0.0201(12) Uani 1 1 d . . .
C102 C 0.6024(4) 1.2425(3) 0.03302(19) 0.0215(13) Uani 1 1 d . . .
H102 H 0.5793 1.2150 0.0476 0.026 Uiso 1 1 calc R . .
C103 C 0.6902(4) 1.2464(3) 0.0344(2) 0.0211(13) Uani 1 1 d . . .
H103 H 0.7257 1.2232 0.0507 0.025 Uiso 1 1 calc R . .
C104 C 0.7250(4) 1.2856(3) 0.01091(19) 0.0200(12) Uani 1 1 d . . .
C105 C 0.6703(4) 1.3217(3) -0.0120(2) 0.0241(13) Uani 1 1 d . . .
H105 H 0.6925 1.3478 -0.0278 0.029 Uiso 1 1 calc R . .
C106 C 0.5836(4) 1.3189(3) -0.01150(19) 0.0223(13) Uani 1 1 d . . .
H106 H 0.5481 1.3445 -0.0261 0.027 Uiso 1 1 calc R . .
C107 C 0.8629(4) 1.3394(3) 0.01650(19) 0.0206(12) Uani 1 1 d . . .
C108 C 0.8361(4) 1.3984(3) 0.01544(19) 0.0205(12) Uani 1 1 d . . .
H108 H 0.7787 1.4077 0.0095 0.025 Uiso 1 1 calc R . .
C109 C 0.8959(4) 1.4422(3) 0.02327(18) 0.0201(12) Uani 1 1 d . . .
C110 C 0.9837(4) 1.4265(3) 0.03229(19) 0.0229(13) Uani 1 1 d . . .
H110 H 1.0241 1.4558 0.0377 0.028 Uiso 1 1 calc R . .
C111 C 1.0092(4) 1.3703(3) 0.03320(19) 0.0214(13) Uani 1 1 d . . .
H111 H 1.0666 1.3614 0.0392 0.026 Uiso 1 1 calc R . .
C112 C 0.9491(4) 1.3249(3) 0.02506(18) 0.0210(12) Uani 1 1 d . . .
C113 C 0.9549(4) 1.2628(3) 0.0263(2) 0.0211(13) Uani 1 1 d . . .
C114 C 1.0220(4) 1.2230(3) 0.0334(2) 0.0225(13) Uani 1 1 d . . .
H114 H 1.0780 1.2360 0.0384 0.027 Uiso 1 1 calc R . .
C115 C 1.0034(3) 1.1642(3) 0.03271(18) 0.0196(12) Uani 1 1 d . . .
H115 H 1.0477 1.1377 0.0382 0.024 Uiso 1 1 calc R . .
C116 C 0.9201(4) 1.1426(3) 0.02410(18) 0.0188(12) Uani 1 1 d . . .
C117 C 0.8526(4) 1.1824(3) 0.0159(2) 0.0231(13) Uani 1 1 d . . .
H117 H 0.7971 1.1693 0.0095 0.028 Uiso 1 1 calc R . .
C118 C 0.8704(4) 1.2411(3) 0.0177(2) 0.0198(13) Uani 1 1 d . . .
C119 C 0.8685(4) 1.5039(3) 0.02275(19) 0.0209(12) Uani 1 1 d . . .
C120 C 0.8051(4) 1.5244(3) -0.00450(19) 0.0227(13) Uani 1 1 d . . .
H120 H 0.7803 1.4987 -0.0224 0.027 Uiso 1 1 calc R . .
C121 C 0.7786(4) 1.5817(3) -0.00542(19) 0.0263(14) Uani 1 1 d . . .
H121 H 0.7346 1.5938 -0.0232 0.032 Uiso 1 1 calc R . .
C122 C 0.8174(4) 1.6220(3) 0.02015(18) 0.0203(12) Uani 1 1 d . . .
C123 C 0.8798(4) 1.6027(3) 0.0473(2) 0.0247(13) Uani 1 1 d . . .
H123 H 0.9055 1.6290 0.0647 0.030 Uiso 1 1 calc R . .
C124 C 0.9046(4) 1.5448(3) 0.0490(2) 0.0259(14) Uani 1 1 d . . .
H124 H 0.9458 1.5327 0.0679 0.031 Uiso 1 1 calc R . .
C125 C 0.7908(4) 1.6852(3) 0.0172(2) 0.0264(14) Uani 1 1 d . . .
C126 C 0.9015(3) 1.0793(3) 0.02450(18) 0.0186(12) Uani 1 1 d . . .
C127 C 0.9461(4) 1.0421(3) 0.05056(19) 0.0221(12) Uani 1 1 d . . .
H127 H 0.9909 1.0565 0.0671 0.026 Uiso 1 1 calc R . .
C128 C 0.9231(4) 0.9834(3) 0.05156(19) 0.0226(13) Uani 1 1 d . . .
H128 H 0.9526 0.9591 0.0692 0.027 Uiso 1 1 calc R . .
C129 C 0.8570(4) 0.9598(3) 0.02690(19) 0.0217(12) Uani 1 1 d . . .
C130 C 0.8136(4) 0.9971(3) -0.00014(18) 0.0188(12) Uani 1 1 d . . .
H130 H 0.7703 0.9823 -0.0173 0.023 Uiso 1 1 calc R . .
C131 C 0.8356(4) 1.0556(3) -0.00112(18) 0.0199(12) Uani 1 1 d . . .
H131 H 0.8066 1.0798 -0.0190 0.024 Uiso 1 1 calc R . .
C132 C 0.8326(3) 0.8967(2) 0.02879(18) 0.0176(12) Uani 1 1 d . . .
Cd0A Cd 0.83191(3) 1.51776(2) 0.277739(15) 0.02874(11) Uani 1 1 d . . .
O6BA O 0.8883(4) 1.4265(2) 0.27942(19) 0.0466(14) Uani 1 1 d U . .
O58 O 0.7195(4) 1.4676(3) 0.2954(2) 0.0524(16) Uani 1 1 d U . .
O59 O 0.7617(4) 1.5180(2) 0.22011(18) 0.0521(17) Uani 1 1 d . . .
H59A H 0.7468 1.4813 0.2118 0.078 Uiso 1 1 d R . .
O60 O 0.7922(3) 1.6140(2) 0.27956(16) 0.0332(11) Uani 1 1 d . . .
H60A H 0.7600 1.6196 0.2968 0.050 Uiso 1 1 d R . .
O61 O 0.9583(3) 1.5533(3) 0.26105(17) 0.0417(13) Uani 1 1 d . . .
H61A H 0.9908 1.5245 0.2558 0.063 Uiso 1 1 d R . .
H61B H 0.9860 1.5734 0.2790 0.063 Uiso 1 1 d R . .
N25 N 0.8828(4) 1.5253(2) 0.3392(2) 0.0357(14) Uani 1 1 d . . .
N45 N 0.8538(5) 1.3406(3) 0.3005(3) 0.0540(18) Uani 1 1 d U . .
N52 N 0.5991(5) 1.4334(4) 0.3126(3) 0.065(2) Uani 1 1 d U . .
N108 N 1.0388(5) 1.5199(4) 0.5301(2) 0.0521(19) Uani 1 1 d . . .
C0NA C 0.5115(7) 1.4374(7) 0.3207(4) 0.098(5) Uani 1 1 d U . .
H0NA H 0.5063 1.4170 0.3432 0.147 Uiso 1 1 calc R . .
H0NB H 0.4739 1.4202 0.3009 0.147 Uiso 1 1 calc R . .
H0NC H 0.4966 1.4777 0.3233 0.147 Uiso 1 1 calc R . .
C2BA C 0.6338(8) 1.3756(5) 0.3171(4) 0.079(3) Uani 1 1 d U . .
H2BA H 0.6336 1.3578 0.2933 0.119 Uiso 1 1 calc R . .
H2BB H 0.5998 1.3526 0.3316 0.119 Uiso 1 1 calc R . .
H2BC H 0.6912 1.3776 0.3293 0.119 Uiso 1 1 calc R . .
C8MA C 0.6454(5) 1.4780(4) 0.3025(3) 0.0499(18) Uani 1 1 d U . .
C9MA C 0.6072(6) 1.5396(5) 0.2974(3) 0.062(2) Uani 1 1 d U . .
H9MA H 0.5989 1.5554 0.3210 0.093 Uiso 1 1 calc R . .
H9MB H 0.5534 1.5376 0.2819 0.093 Uiso 1 1 calc R . .
H9MC H 0.6454 1.5643 0.2861 0.093 Uiso 1 1 calc R . .
C199 C 0.9589(5) 1.5069(3) 0.3515(2) 0.0341(16) Uani 1 1 d . . .
H199 H 0.9928 1.4925 0.3346 0.041 Uiso 1 1 calc R . .
C200 C 0.9924(5) 1.5075(3) 0.3888(2) 0.0366(17) Uani 1 1 d . . .
H200 H 1.0471 1.4933 0.3960 0.044 Uiso 1 1 calc R . .
C201 C 0.9464(4) 1.5283(3) 0.4145(2) 0.0299(15) Uani 1 1 d . . .
C202 C 0.8637(5) 1.5502(3) 0.4022(2) 0.0365(17) Uani 1 1 d . . .
H202 H 0.8303 1.5665 0.4186 0.044 Uiso 1 1 calc R . .
C203 C 0.8337(5) 1.5466(3) 0.3639(2) 0.0337(16) Uani 1 1 d . . .
H203 H 0.7787 1.5593 0.3555 0.040 Uiso 1 1 calc R . .
C204 C 1.0893(6) 1.5163(4) 0.5049(2) 0.050(2) Uani 1 1 d . . .
H204 H 1.1471 1.5112 0.5127 0.060 Uiso 1 1 calc R . .
C205 C 1.0641(5) 1.5193(4) 0.4682(3) 0.046(2) Uani 1 1 d . . .
H205 H 1.1044 1.5164 0.4519 0.056 Uiso 1 1 calc R . .
C206 C 0.9766(4) 1.5270(3) 0.4543(2) 0.0343(16) Uani 1 1 d . . .
C207 C 0.9241(7) 1.5301(6) 0.4807(3) 0.070(3) Uani 1 1 d U . .
H207 H 0.8658 1.5350 0.4740 0.084 Uiso 1 1 calc R . .
C208 C 0.9570(9) 1.5261(7) 0.5170(4) 0.085(4) Uani 1 1 d U . .
H208 H 0.9185 1.5278 0.5341 0.103 Uiso 1 1 calc R . .
C243 C 0.8145(9) 1.2818(5) 0.2962(4) 0.076(4) Uani 1 1 d U . .
H24A H 0.8449 1.2584 0.2805 0.114 Uiso 1 1 calc R . .
H24B H 0.7561 1.2854 0.2854 0.114 Uiso 1 1 calc R . .
H24C H 0.8170 1.2634 0.3199 0.114 Uiso 1 1 calc R . .
C244 C 0.9014(6) 1.3535(5) 0.3373(3) 0.058(2) Uani 1 1 d U . .
H24D H 0.8746 1.3340 0.3559 0.087 Uiso 1 1 calc R . .
H24E H 0.9014 1.3949 0.3415 0.087 Uiso 1 1 calc R . .
H24F H 0.9590 1.3399 0.3381 0.087 Uiso 1 1 calc R . .
C245 C 0.8511(8) 1.3783(4) 0.2740(3) 0.067(3) Uani 1 1 d U . .
C246 C 0.8080(9) 1.3618(6) 0.2365(4) 0.085(3) Uani 1 1 d U . .
H24G H 0.7954 1.3965 0.2220 0.127 Uiso 1 1 calc R . .
H24H H 0.7561 1.3414 0.2388 0.127 Uiso 1 1 calc R . .
H24I H 0.8450 1.3370 0.2246 0.127 Uiso 1 1 calc R . .
O53 O 1.1157(5) 0.5026(4) 0.2658(3) 0.078(2) Uani 1 1 d U . .
N1AA N 1.2181(7) 0.4353(5) 0.2705(3) 0.076(2) Uani 1 1 d U . .
C235 C 1.2809(7) 0.4854(5) 0.2837(4) 0.073(3) Uani 1 1 d U . .
H23A H 1.2612 0.5213 0.2719 0.110 Uiso 1 1 calc R . .
H23B H 1.3364 0.4763 0.2775 0.110 Uiso 1 1 calc R . .
H23C H 1.2839 0.4897 0.3099 0.110 Uiso 1 1 calc R . .
C236 C 1.2495(9) 0.3759(6) 0.2709(4) 0.091(4) Uani 1 1 d U . .
H23D H 1.3105 0.3762 0.2727 0.137 Uiso 1 1 calc R . .
H23E H 1.2262 0.3564 0.2486 0.137 Uiso 1 1 calc R . .
H23F H 1.2325 0.3555 0.2917 0.137 Uiso 1 1 calc R . .
C237 C 1.1431(8) 0.4525(6) 0.2621(4) 0.076(3) Uani 1 1 d U . .
C238 C 1.0783(9) 0.3999(6) 0.2496(3) 0.084(3) Uani 1 1 d U . .
H23G H 1.0750 0.3742 0.2701 0.126 Uiso 1 1 calc R . .
H23H H 1.0985 0.3785 0.2299 0.126 Uiso 1 1 calc R . .
H23I H 1.0229 0.4155 0.2413 0.126 Uiso 1 1 calc R . .
O55 O 0.9692(5) 0.9383(3) 0.2935(2) 0.0581(18) Uani 1 1 d . . .
N37 N 0.9015(5) 0.8691(4) 0.3244(2) 0.0506(18) Uani 1 1 d . . .
C255 C 0.8849(8) 0.9735(6) 0.3393(3) 0.081(4) Uani 1 1 d . . .
H25A H 0.8999 0.9663 0.3652 0.121 Uiso 1 1 calc R . .
H25B H 0.8240 0.9745 0.3335 0.121 Uiso 1 1 calc R . .
H25C H 0.9082 1.0103 0.3330 0.121 Uiso 1 1 calc R . .
C256 C 0.9206(5) 0.9253(4) 0.3175(3) 0.046(2) Uani 1 1 d . . .
C257 C 0.9422(8) 0.8234(5) 0.3072(4) 0.071(3) Uani 1 1 d . . .
H25D H 0.9614 0.8378 0.2850 0.107 Uiso 1 1 calc R . .
H25E H 0.9026 0.7920 0.3012 0.107 Uiso 1 1 calc R . .
H25F H 0.9901 0.8095 0.3237 0.107 Uiso 1 1 calc R . .
C258 C 0.8480(7) 0.8558(5) 0.3532(3) 0.064(3) Uani 1 1 d . . .
H25G H 0.8818 0.8580 0.3769 0.096 Uiso 1 1 calc R . .
H25H H 0.8250 0.8171 0.3495 0.096 Uiso 1 1 calc R . .
H25I H 0.8023 0.8835 0.3520 0.096 Uiso 1 1 calc R . .
O50 O 0.3223(4) 0.8845(3) 0.2934(2) 0.0603(18) Uani 1 1 d U . .
N81 N 0.2730(7) 0.9723(5) 0.2831(3) 0.075(2) Uani 1 1 d U . .
C239 C 0.1994(7) 0.9498(6) 0.2621(3) 0.071(3) Uani 1 1 d U . .
H23J H 0.2116 0.9120 0.2527 0.106 Uiso 1 1 calc R . .
H23K H 0.1816 0.9757 0.2419 0.106 Uiso 1 1 calc R . .
H23L H 0.1547 0.9464 0.2774 0.106 Uiso 1 1 calc R . .
C240 C 0.2838(9) 1.0389(5) 0.2884(4) 0.081(3) Uani 1 1 d U . .
H24J H 0.3258 1.0465 0.3093 0.122 Uiso 1 1 calc R . .
H24K H 0.2304 1.0558 0.2926 0.122 Uiso 1 1 calc R . .
H24L H 0.3020 1.0558 0.2667 0.122 Uiso 1 1 calc R . .
C241 C 0.3303(7) 0.9362(5) 0.2982(3) 0.065(2) Uani 1 1 d DU . .
C242 C 0.4089(7) 0.9653(7) 0.3215(3) 0.083(4) Uani 1 1 d DU . .
H24M H 0.4455 0.9355 0.3333 0.124 Uiso 1 1 calc R . .
H24N H 0.3897 0.9902 0.3399 0.124 Uiso 1 1 calc R . .
H24O H 0.4397 0.9882 0.3057 0.124 Uiso 1 1 calc R . .
O52 O 0.6400(6) 0.9564(4) 0.2913(3) 0.088(3) Uani 1 1 d U . .
N62 N 0.7347(6) 0.9304(4) 0.2540(3) 0.0582(19) Uani 1 1 d U . .
C259 C 0.6543(9) 0.8528(6) 0.2756(4) 0.090(3) Uani 1 1 d U . .
H25J H 0.6429 0.8372 0.2511 0.136 Uiso 1 1 calc R . .
H25K H 0.6048 0.8484 0.2879 0.136 Uiso 1 1 calc R . .
H25L H 0.7013 0.8321 0.2890 0.136 Uiso 1 1 calc R . .
C260 C 0.7768(7) 0.8909(5) 0.2310(3) 0.066(3) Uani 1 1 d U . .
H26A H 0.7563 0.8519 0.2337 0.099 Uiso 1 1 calc R . .
H26B H 0.8372 0.8921 0.2385 0.099 Uiso 1 1 calc R . .
H26C H 0.7646 0.9028 0.2057 0.099 Uiso 1 1 calc R . .
C261 C 0.7595(9) 0.9950(5) 0.2519(3) 0.076(3) Uani 1 1 d U . .
H26D H 0.7100 1.0189 0.2527 0.114 Uiso 1 1 calc R . .
H26E H 0.7824 1.0021 0.2293 0.114 Uiso 1 1 calc R . .
H26F H 0.8016 1.0044 0.2724 0.114 Uiso 1 1 calc R . .
C262 C 0.6769(8) 0.9181(5) 0.2736(3) 0.065(2) Uani 1 1 d U . .
O47 O -0.3855(4) 1.1259(3) 0.0980(2) 0.0587(18) Uani 1 1 d . . .
N58 N -0.2743(6) 1.0778(3) 0.1249(2) 0.055(2) Uani 1 1 d . . .
C227 C -0.3932(8) 1.0815(6) 0.1579(4) 0.079(4) Uani 1 1 d . . .
H22P H -0.3606 1.0971 0.1797 0.119 Uiso 1 1 calc R . .
H22Q H -0.3969 1.0398 0.1601 0.119 Uiso 1 1 calc R . .
H22R H -0.4495 1.0980 0.1551 0.119 Uiso 1 1 calc R . .
C228 C -0.3492(7) 1.0971(5) 0.1240(3) 0.057(3) Uani 1 1 d . . .
C229 C -0.2266(5) 1.0951(4) 0.0949(3) 0.048(2) Uani 1 1 d . . .
H22S H -0.2656 1.1078 0.0742 0.072 Uiso 1 1 calc R . .
H22T H -0.1944 1.0623 0.0879 0.072 Uiso 1 1 calc R . .
H22U H -0.1885 1.1265 0.1031 0.072 Uiso 1 1 calc R . .
C230 C -0.2262(6) 1.0428(4) 0.1555(3) 0.057(3) Uani 1 1 d . . .
H23M H -0.2457 1.0530 0.1785 0.085 Uiso 1 1 calc R . .
H23N H -0.1665 1.0511 0.1569 0.085 Uiso 1 1 calc R . .
H23O H -0.2358 1.0019 0.1508 0.085 Uiso 1 1 calc R . .
O54 O 0.9364(4) 0.8597(3) 0.44758(18) 0.0508(17) Uani 1 1 d . . .
N31 N 1.0556(4) 0.8990(3) 0.4766(2) 0.0387(16) Uani 1 1 d . . .
C231 C 1.1073(6) 0.8796(5) 0.4483(3) 0.060(3) Uani 1 1 d . . .
H23P H 1.1423 0.8472 0.4576 0.089 Uiso 1 1 calc R . .
H23Q H 1.1429 0.9111 0.4422 0.089 Uiso 1 1 calc R . .
H23R H 1.0704 0.8677 0.4266 0.089 Uiso 1 1 calc R . .
C232 C 1.1044(5) 0.9289(5) 0.5078(3) 0.055(2) Uani 1 1 d . . .
H23S H 1.0954 0.9703 0.5054 0.082 Uiso 1 1 calc R . .
H23T H 1.1639 0.9205 0.5082 0.082 Uiso 1 1 calc R . .
H23U H 1.0859 0.9157 0.5303 0.082 Uiso 1 1 calc R . .
C233 C 0.9744(5) 0.8867(3) 0.4741(2) 0.0339(16) Uani 1 1 d . . .
C234 C 0.9256(5) 0.9065(3) 0.5049(2) 0.0338(16) Uani 1 1 d . . .
H23V H 0.8669 0.8955 0.4993 0.051 Uiso 1 1 calc R . .
H23W H 0.9297 0.9482 0.5074 0.051 Uiso 1 1 calc R . .
H23X H 0.9495 0.8884 0.5276 0.051 Uiso 1 1 calc R . .
O48 O 0.4937(4) -0.0941(3) -0.0132(2) 0.0605(19) Uani 1 1 d . . .
N4AA N 0.3785(4) -0.0460(3) -0.0411(2) 0.0429(16) Uani 1 1 d . . .
C247 C 0.5069(7) -0.0472(5) -0.0715(3) 0.066(3) Uani 1 1 d . . .
H24P H 0.4849 -0.0683 -0.0934 0.098 Uiso 1 1 calc R . .
H24Q H 0.5661 -0.0564 -0.0650 0.098 Uiso 1 1 calc R . .
H24R H 0.5006 -0.0060 -0.0759 0.098 Uiso 1 1 calc R . .
C248 C 0.4582(6) -0.0646(4) -0.0402(3) 0.049(2) Uani 1 1 d . . .
C249 C 0.3315(6) -0.0647(4) -0.0103(3) 0.049(2) Uani 1 1 d . . .
H24S H 0.3587 -0.0984 0.0016 0.074 Uiso 1 1 calc R . .
H24T H 0.2738 -0.0741 -0.0199 0.074 Uiso 1 1 calc R . .
H24U H 0.3318 -0.0335 0.0073 0.074 Uiso 1 1 calc R . .
C250 C 0.3344(5) -0.0120(4) -0.0702(3) 0.052(2) Uani 1 1 d . . .
H25M H 0.3667 0.0225 -0.0738 0.079 Uiso 1 1 calc R . .
H25N H 0.2796 -0.0010 -0.0640 0.079 Uiso 1 1 calc R . .
H25O H 0.3272 -0.0346 -0.0925 0.079 Uiso 1 1 calc R . .
O56 O 0.8599(6) 1.3868(5) 0.4200(2) 0.096(3) Uani 1 1 d . . .
N0AA N 0.9722(5) 1.3620(3) 0.4608(2) 0.0410(15) Uani 1 1 d . . .
C267 C 0.8361(6) 1.3826(6) 0.4822(3) 0.073(4) Uani 1 1 d . . .
H26G H 0.8532 1.3543 0.5011 0.110 Uiso 1 1 calc R . .
H26H H 0.7781 1.3756 0.4719 0.110 Uiso 1 1 calc R . .
H26I H 0.8410 1.4212 0.4926 0.110 Uiso 1 1 calc R . .
C268 C 0.8902(6) 1.3779(4) 0.4538(3) 0.052(2) Uani 1 1 d . . .
C269 C 1.0096(8) 1.3493(6) 0.4983(3) 0.076(3) Uani 1 1 d . . .
H26J H 1.0591 1.3252 0.4978 0.114 Uiso 1 1 calc R . .
H26K H 0.9688 1.3290 0.5108 0.114 Uiso 1 1 calc R . .
H26L H 1.0256 1.3851 0.5109 0.114 Uiso 1 1 calc R . .
C270 C 1.0297(6) 1.3580(4) 0.4327(3) 0.051(2) Uani 1 1 d . . .
H27A H 1.0441 1.3178 0.4293 0.077 Uiso 1 1 calc R . .
H27B H 1.0806 1.3799 0.4405 0.077 Uiso 1 1 calc R . .
H27C H 1.0020 1.3736 0.4099 0.077 Uiso 1 1 calc R . .
O49 O 0.6322(4) 0.5778(3) 0.18055(18) 0.0526(16) Uani 1 1 d . . .
N61 N 0.6230(6) 0.5764(4) 0.1199(3) 0.075(3) Uani 1 1 d U . .
C251 C 0.5335(5) 0.5542(4) 0.1198(3) 0.056(3) Uani 1 1 d . . .
H25P H 0.4938 0.5850 0.1121 0.084 Uiso 1 1 calc R . .
H25Q H 0.5257 0.5416 0.1441 0.084 Uiso 1 1 calc R . .
H25R H 0.5238 0.5219 0.1030 0.084 Uiso 1 1 calc R . .
C252 C 0.6605(6) 0.5864(4) 0.0846(3) 0.047(2) Uani 1 1 d . . .
H25S H 0.7120 0.5641 0.0851 0.071 Uiso 1 1 calc R . .
H25T H 0.6730 0.6272 0.0823 0.071 Uiso 1 1 calc R . .
H25U H 0.6204 0.5743 0.0641 0.071 Uiso 1 1 calc R . .
C253 C 0.6686(6) 0.5863(4) 0.1498(4) 0.064(3) Uani 1 1 d U . .
C254 C 0.7573(5) 0.6103(4) 0.1503(3) 0.047(2) Uani 1 1 d . . .
H25V H 0.7827 0.6158 0.1754 0.071 Uiso 1 1 calc R . .
H25W H 0.7547 0.6471 0.1376 0.071 Uiso 1 1 calc R . .
H25X H 0.7910 0.5833 0.1383 0.071 Uiso 1 1 calc R . .
O51 O 0.6750(4) 0.8963(3) 0.13527(18) 0.0507(16) Uani 1 1 d . . .
N30 N 0.5551(4) 0.9365(3) 0.1059(2) 0.0417(17) Uani 1 1 d . . .
C263 C 0.6837(5) 0.9428(3) 0.0770(2) 0.0357(17) Uani 1 1 d . . .
H26M H 0.6739 0.9837 0.0724 0.054 Uiso 1 1 calc R . .
H26N H 0.6633 0.9210 0.0552 0.054 Uiso 1 1 calc R . .
H26O H 0.7436 0.9360 0.0835 0.054 Uiso 1 1 calc R . .
C264 C 0.6376(5) 0.9239(3) 0.1077(2) 0.0331(16) Uani 1 1 d . . .
C265 C 0.5085(6) 0.9661(4) 0.0743(3) 0.051(2) Uani 1 1 d . . .
H26P H 0.5131 1.0076 0.0778 0.076 Uiso 1 1 calc R . .
H26Q H 0.4496 0.9548 0.0719 0.076 Uiso 1 1 calc R . .
H26R H 0.5321 0.9553 0.0524 0.076 Uiso 1 1 calc R . .
C266 C 0.5075(5) 0.9198(5) 0.1353(3) 0.057(3) Uani 1 1 d . . .
H26S H 0.5441 0.8990 0.1539 0.085 Uiso 1 1 calc R . .
H26T H 0.4609 0.8951 0.1256 0.085 Uiso 1 1 calc R . .
H26U H 0.4858 0.9542 0.1459 0.085 Uiso 1 1 calc R . .
O57 O -0.2473(4) 0.4458(3) 0.16145(18) 0.0482(15) Uani 1 1 d D . .
N39 N -0.3377(7) 0.4042(5) 0.1173(3) 0.089(3) Uani 1 1 d DU . .
C271 C -0.3909(9) 0.4077(7) 0.1728(4) 0.112(4) Uani 1 1 d DU . .
H27E H -0.4004 0.3663 0.1735 0.134 Uiso 1 1 calc R . .
H27F H -0.4394 0.4264 0.1592 0.134 Uiso 1 1 calc R . .
H27D H -0.3827 0.4228 0.1976 0.134 Uiso 1 1 calc R . .
C273 C -0.4080(8) 0.3750(7) 0.0945(4) 0.099(4) Uani 1 1 d DU . .
H27H H -0.4081 0.3343 0.1007 0.119 Uiso 1 1 calc R . .
H27I H -0.4010 0.3794 0.0690 0.119 Uiso 1 1 calc R . .
H27G H -0.4610 0.3924 0.0989 0.119 Uiso 1 1 calc R . .
C272 C -0.3121(7) 0.4200(7) 0.1544(4) 0.101(3) Uani 1 1 d DU . .
C274 C -0.2579(9) 0.4160(7) 0.0969(4) 0.103(4) Uani 1 1 d DU . .


_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
Cd3 O2 2.287(4) . ?
Cd3 O9 2.292(5) . ?
Cd3 N27 2.296(5) . ?
Cd3 O11 2.346(5) 1_565 ?
Cd3 O12 2.445(4) 1_565 ?
Cd3 O1 2.501(5) . ?
Cd3 O10 2.631(6) . ?
Cd3 C59 2.733(6) 1_565 ?
Cd3 C1 2.750(6) . ?
Cd4 O35 2.283(5) 1_545 ?
Cd4 O26 2.291(4) . ?
Cd4 N50 2.321(5) . ?
Cd4 O34 2.324(5) . ?
Cd4 O33 2.444(4) . ?
Cd4 O25 2.574(5) . ?
Cd4 C198 2.717(6) . ?
Cd6 O45 2.247(7) . ?
Cd6 O29 2.318(5) . ?
Cd6 O28 2.343(5) 1_565 ?
Cd6 O32 2.352(5) . ?
Cd6 O31 2.368(5) . ?
Cd6 O30 2.375(5) . ?
Cd6 O27 2.378(5) 1_565 ?
Cd6 C165 2.679(7) 1_565 ?
Cd6 C166 2.697(7) . ?
Cd6 C158 2.703(7) . ?
Cd7 O5 2.232(6) 1_565 ?
Cd7 O46 2.313(7) . ?
Cd7 O3 2.337(7) . ?
Cd7 O8 2.337(5) 1_565 ?
Cd7 O4 2.425(7) . ?
Cd7 O7 2.445(5) 1_565 ?
Cd7 O6 2.489(7) 1_565 ?
Cd7 C34 2.720(7) 1_565 ?
Cd7 C26 2.721(8) . ?
Cd7 C33 2.732(8) 1_565 ?
O1 C1 1.255(8) . ?
O2 C1 1.264(9) . ?
O3 C26 1.244(12) . ?
O4 C26 1.221(10) . ?
O5 C33 1.298(11) . ?
O5 Cd7 2.232(6) 1_545 ?
O6 C33 1.245(10) . ?
O6 Cd7 2.489(7) 1_545 ?
O7 C34 1.262(8) . ?
O7 Cd7 2.445(5) 1_545 ?
O8 C34 1.252(9) . ?
O8 Cd7 2.337(5) 1_545 ?
O9 C66 1.302(9) . ?
O10 C66 1.221(9) . ?
O11 C59 1.263(8) . ?
O11 Cd3 2.346(5) 1_545 ?
O12 C59 1.231(8) . ?
O12 Cd3 2.445(4) 1_545 ?
O25 C133 1.258(8) . ?
O26 C133 1.251(9) . ?
O27 C165 1.234(9) . ?
O27 Cd6 2.378(5) 1_545 ?
O28 C165 1.275(8) . ?
O28 Cd6 2.343(5) 1_545 ?
O29 C158 1.273(9) . ?
O30 C158 1.282(8) . ?
O31 C166 1.256(9) . ?
O32 C166 1.259(8) . ?
O33 C198 1.222(9) . ?
O34 C198 1.287(8) . ?
O35 C191 1.247(10) . ?
O35 Cd4 2.283(5) 1_565 ?
O36 C191 1.263(9) . ?
O45 C224 1.216(15) . ?
O46 C220 1.262(14) . ?
N1 C8 1.396(8) . ?
N1 C19 1.399(8) . ?
N1 C5 1.433(8) . ?
N2 C41 1.395(8) . ?
N2 C38 1.406(8) . ?
N2 C5EA 1.415(8) . ?
N5 C140 1.393(8) . ?
N5 C151 1.397(8) . ?
N5 C137 1.422(7) . ?
N6 C173 1.368(8) . ?
N6 C184 1.398(8) . ?
N6 C170 1.417(8) . ?
N27 C214 1.331(9) . ?
N27 C218 1.354(9) . ?
N50 C209 1.331(9) . ?
N50 C213 1.337(10) . ?
N72 C224 1.259(17) . ?
N72 C226 1.423(19) . ?
N72 C225 1.442(19) . ?
N74 C220 1.194(17) . ?
N74 C222 1.411(15) . ?
N74 C221 1.68(2) . ?
C1 C2 1.504(8) . ?
C2 C3 1.382(9) . ?
C2 C7 1.400(10) . ?
C3 C4 1.389(8) . ?
C4 C5 1.375(10) . ?
C5 C6 1.393(10) . ?
C5EA C52 1.365(9) . ?
C5EA C47 1.403(9) . ?
C6 C7 1.391(9) . ?
C8 C9 1.381(10) . ?
C8 C13 1.405(8) . ?
C9 C10 1.388(9) . ?
C10 C11 1.427(9) . ?
C10 C20 1.485(9) . ?
C11 C12 1.367(10) . ?
C12 C13 1.402(9) . ?
C13 C14 1.456(9) . ?
C14 C15 1.371(9) . ?
C14 C19 1.430(9) . ?
C15 C16 1.384(11) . ?
C16 C17 1.421(9) . ?
C17 C18 1.423(9) . ?
C17 C27 1.470(10) . ?
C18 C19 1.359(10) . ?
C20 C21 1.402(9) . ?
C20 C25 1.409(9) . ?
C21 C22 1.399(10) . ?
C22 C23 1.369(11) . ?
C23 C24 1.388(11) . ?
C23 C26 1.492(10) . ?
C24 C25 1.402(11) . ?
C27 C32 1.389(11) . ?
C27 C28 1.397(10) . ?
C28 C29 1.375(11) . ?
C29 C30 1.404(11) . ?
C30 C31 1.346(11) . ?
C30 C33 1.503(10) . ?
C31 C32 1.394(11) . ?
C33 Cd7 2.732(8) 1_545 ?
C34 C35 1.506(9) . ?
C34 Cd7 2.720(7) 1_545 ?
C35 C40 1.371(10) . ?
C35 C36 1.406(9) . ?
C36 C37 1.381(9) . ?
C37 C38 1.385(10) . ?
C38 C39 1.398(9) . ?
C39 C40 1.406(9) . ?
C41 C42 1.398(8) . ?
C41 C46 1.414(9) . ?
C42 C43 1.384(9) . ?
C43 C44 1.376(9) . ?
C43 C53 1.522(9) . ?
C44 C45 1.397(9) . ?
C45 C46 1.385(9) . ?
C46 C47 1.449(8) . ?
C47 C48 1.403(9) . ?
C48 C49 1.383(10) . ?
C49 C50 1.394(9) . ?
C50 C52 1.398(9) . ?
C50 C60 1.504(8) . ?
C53 C58 1.387(9) . ?
C53 C54 1.416(10) . ?
C54 C55 1.381(9) . ?
C55 C56 1.415(9) . ?
C56 C57 1.396(10) . ?
C56 C59 1.516(9) . ?
C57 C58 1.393(9) . ?
C59 Cd3 2.733(6) 1_545 ?
C60 C61 1.384(9) . ?
C60 C65 1.400(9) . ?
C61 C62 1.421(9) . ?
C62 C63 1.400(9) . ?
C63 C64 1.405(9) . ?
C63 C66 1.498(9) . ?
C64 C65 1.353(10) . ?
C133 C134 1.516(8) . ?
C134 C135 1.393(9) . ?
C134 C139 1.412(9) . ?
C135 C136 1.396(8) . ?
C136 C137 1.365(10) . ?
C137 C138 1.412(9) . ?
C138 C139 1.393(9) . ?
C140 C141 1.373(9) . ?
C140 C145 1.406(9) . ?
C141 C142 1.384(9) . ?
C142 C143 1.396(9) . ?
C142 C152 1.485(9) . ?
C143 C144 1.381(10) . ?
C144 C145 1.422(9) . ?
C145 C146 1.443(9) . ?
C146 C147 1.397(9) . ?
C146 C151 1.401(8) . ?
C147 C148 1.384(10) . ?
C148 C149 1.409(9) . ?
C149 C150 1.375(9) . ?
C149 C159 1.485(9) . ?
C150 C151 1.399(9) . ?
C152 C153 1.399(9) . ?
C152 C157 1.424(9) . ?
C153 C154 1.377(10) . ?
C154 C155 1.406(9) . ?
C155 C156 1.372(9) . ?
C155 C158 1.480(9) . ?
C156 C157 1.362(10) . ?
C159 C164 1.383(9) . ?
C159 C160 1.403(9) . ?
C160 C161 1.383(9) . ?
C161 C162 1.386(10) . ?
C162 C163 1.408(10) . ?
C162 C165 1.501(9) . ?
C163 C164 1.384(10) . ?
C165 Cd6 2.679(7) 1_545 ?
C166 C167 1.498(9) . ?
C167 C172 1.379(10) . ?
C167 C168 1.394(11) . ?
C168 C169 1.375(9) . ?
C169 C170 1.390(10) . ?
C170 C171 1.383(11) . ?
C171 C172 1.394(10) . ?
C173 C174 1.406(9) . ?
C173 C178 1.413(9) . ?
C174 C175 1.374(9) . ?
C175 C176 1.427(9) . ?
C175 C185 1.507(8) . ?
C176 C177 1.391(9) . ?
C177 C178 1.388(9) . ?
C178 C179 1.442(9) . ?
C179 C180 1.411(8) . ?
C179 C184 1.420(9) . ?
C180 C181 1.383(9) . ?
C181 C182 1.414(9) . ?
C182 C183 1.385(9) . ?
C182 C192 1.485(9) . ?
C183 C184 1.393(9) . ?
C185 C186 1.370(9) . ?
C185 C190 1.387(10) . ?
C186 C187 1.386(9) . ?
C187 C188 1.373(10) . ?
C188 C189 1.376(10) . ?
C188 C191 1.507(9) . ?
C189 C190 1.395(9) . ?
C192 C193 1.382(10) . ?
C192 C197 1.402(9) . ?
C193 C194 1.404(9) . ?
C194 C195 1.410(9) . ?
C195 C196 1.394(9) . ?
C195 C198 1.500(8) . ?
C196 C197 1.376(9) . ?
C209 C210 1.386(8) . ?
C210 C211 1.399(10) . ?
C211 C212 1.369(10) . ?
C211 C216 1.480(8) . ?
C212 C213 1.415(9) . ?
C214 C215 1.408(8) . ?
C215 C216 1.381(9) . ?
C216 C217 1.384(10) . ?
C217 C218 1.386(9) . ?
C219 C220 1.554(9) . ?
C223 C224 1.445(19) . ?
Cd1 O23 2.182(4) . ?
Cd1 O42 2.213(5) . ?
Cd1 O21 2.223(4) 1_545 ?
Cd1 O41 2.281(5) . ?
Cd1 O14 2.316(5) . ?
Cd1 Cd8 3.4427(7) . ?
Cd2 O40 2.222(4) . ?
Cd2 O18 2.238(5) . ?
Cd2 O39 2.277(5) . ?
Cd2 O16 2.295(5) 1_565 ?
Cd2 O19 2.381(4) . ?
Cd2 O20 2.406(5) . ?
Cd2 C100 2.735(6) . ?
Cd2 Cd5 3.4467(7) . ?
Cd5 O17 2.169(4) . ?
Cd5 O38 2.205(4) . ?
Cd5 O15 2.214(4) 1_565 ?
Cd5 O37 2.275(5) . ?
Cd5 O19 2.331(5) . ?
Cd8 O43 2.222(4) . ?
Cd8 O24 2.241(4) . ?
Cd8 O44 2.268(5) . ?
Cd8 O22 2.280(5) 1_545 ?
Cd8 O13 2.389(4) . ?
Cd8 O14 2.391(4) . ?
Cd8 C67 2.723(6) . ?
O13 C67 1.248(7) . ?
O14 C67 1.270(8) . ?
O15 C92 1.288(9) . ?
O15 Cd5 2.214(4) 1_545 ?
O16 C92 1.238(8) . ?
O16 Cd2 2.295(5) 1_545 ?
O17 C99 1.256(8) . ?
O18 C99 1.249(8) . ?
O19 C100 1.284(8) . ?
O20 C100 1.242(8) . ?
O21 C125 1.259(9) . ?
O21 Cd1 2.223(4) 1_565 ?
O22 C125 1.263(8) . ?
O22 Cd8 2.280(5) 1_565 ?
O23 C132 1.267(7) . ?
O24 C132 1.237(8) . ?
N3 C85 1.411(7) . ?
N3 C71 1.414(7) . ?
N3 C74 1.415(7) . ?
N4 C107 1.377(8) . ?
N4 C118 1.409(8) . ?
N4 C104 1.416(7) . ?
C67 C68 1.517(8) . ?
C68 C73 1.375(9) . ?
C68 C69 1.393(9) . ?
C69 C70 1.375(8) . ?
C70 C71 1.402(8) . ?
C71 C72 1.408(9) . ?
C72 C73 1.402(8) . ?
C74 C75 1.389(8) . ?
C74 C79 1.395(8) . ?
C75 C76 1.388(8) . ?
C76 C77 1.406(8) . ?
C76 C86 1.495(8) . ?
C77 C78 1.372(9) . ?
C78 C79 1.416(8) . ?
C79 C80 1.440(8) . ?
C80 C85 1.400(8) . ?
C80 C81 1.405(8) . ?
C81 C82 1.374(9) . ?
C82 C83 1.412(9) . ?
C83 C84 1.389(8) . ?
C83 C93 1.486(8) . ?
C84 C85 1.391(8) . ?
C86 C87 1.394(9) . ?
C86 C91 1.399(8) . ?
C87 C88 1.380(8) . ?
C88 C89 1.389(9) . ?
C89 C90 1.395(9) . ?
C89 C92 1.513(8) . ?
C90 C91 1.389(9) . ?
C93 C98 1.400(8) . ?
C93 C94 1.403(9) . ?
C94 C95 1.387(9) . ?
C95 C96 1.395(8) . ?
C96 C97 1.396(8) . ?
C96 C99 1.520(8) . ?
C97 C98 1.371(9) . ?
C100 C101 1.504(8) . ?
C101 C106 1.376(9) . ?
C101 C102 1.393(9) . ?
C102 C103 1.388(8) . ?
C103 C104 1.403(9) . ?
C104 C105 1.395(9) . ?
C105 C106 1.378(8) . ?
C107 C112 1.400(8) . ?
C107 C108 1.414(9) . ?
C108 C109 1.382(8) . ?
C109 C110 1.431(8) . ?
C109 C119 1.476(8) . ?
C110 C111 1.347(9) . ?
C111 C112 1.414(8) . ?
C112 C113 1.424(9) . ?
C113 C114 1.397(9) . ?
C113 C118 1.424(8) . ?
C114 C115 1.377(9) . ?
C115 C116 1.405(8) . ?
C116 C117 1.406(8) . ?
C116 C126 1.479(8) . ?
C117 C118 1.371(9) . ?
C119 C120 1.400(9) . ?
C119 C124 1.410(9) . ?
C120 C121 1.377(9) . ?
C121 C122 1.397(8) . ?
C122 C123 1.378(9) . ?
C122 C125 1.507(8) . ?
C123 C124 1.379(9) . ?
C126 C127 1.398(9) . ?
C126 C131 1.416(8) . ?
C127 C128 1.395(9) . ?
C128 C129 1.398(9) . ?
C129 C130 1.415(9) . ?
C129 C132 1.498(8) . ?
C130 C131 1.386(8) . ?
Cd0A O59 2.252(6) . ?
Cd0A O6BA 2.269(5) . ?
Cd0A O58 2.281(6) . ?
Cd0A O60 2.293(5) . ?
Cd0A N25 2.295(7) . ?
Cd0A O61 2.314(6) . ?
O6BA C245 1.254(12) . ?
O58 C8MA 1.258(11) . ?
N25 C199 1.300(10) . ?
N25 C203 1.357(10) . ?
N45 C245 1.297(14) . ?
N45 C244 1.483(13) . ?
N45 C243 1.482(12) . ?
N52 C8MA 1.338(12) . ?
N52 C2BA 1.433(16) . ?
N52 C0NA 1.459(14) . ?
N108 C204 1.300(12) . ?
N108 C208 1.330(15) . ?
C8MA C9MA 1.535(15) . ?
C199 C200 1.398(11) . ?
C200 C201 1.350(11) . ?
C201 C202 1.419(10) . ?
C201 C206 1.473(11) . ?
C202 C203 1.421(11) . ?
C204 C205 1.353(12) . ?
C205 C206 1.423(10) . ?
C206 C207 1.356(13) . ?
C207 C208 1.365(17) . ?
C245 C246 1.498(17) . ?
O53 C237 1.239(15) . ?
N1AA C237 1.250(15) . ?
N1AA C236 1.448(15) . ?
N1AA C235 1.553(17) . ?
C237 C238 1.610(19) . ?
O55 C256 1.277(11) . ?
N37 C256 1.352(12) . ?
N37 C257 1.418(14) . ?
N37 C258 1.468(12) . ?
C255 C256 1.512(13) . ?
O50 C241 1.200(13) . ?
N81 C241 1.295(15) . ?
N81 C239 1.405(15) . ?
N81 C240 1.544(16) . ?
C241 C242 1.563(9) . ?
O52 C262 1.276(14) . ?
N62 C262 1.266(14) . ?
N62 C260 1.454(14) . ?
N62 C261 1.534(14) . ?
C259 C262 1.540(18) . ?
O47 C228 1.235(12) . ?
N58 C228 1.262(13) . ?
N58 C229 1.463(12) . ?
N58 C230 1.503(12) . ?
C227 C228 1.544(15) . ?
O54 C233 1.237(10) . ?
N31 C233 1.308(9) . ?
N31 C232 1.461(11) . ?
N31 C231 1.471(10) . ?
C233 C234 1.517(10) . ?
O48 C248 1.265(11) . ?
N4AA C248 1.327(11) . ?
N4AA C250 1.427(11) . ?
N4AA C249 1.493(11) . ?
C247 C248 1.515(13) . ?
O56 C268 1.283(12) . ?
N0AA C268 1.339(12) . ?
N0AA C269 1.450(13) . ?
N0AA C270 1.463(11) . ?
C267 C268 1.436(14) . ?
O49 C253 1.343(15) . ?
N61 C253 1.251(15) . ?
N61 C251 1.504(12) . ?
N61 C252 1.508(14) . ?
C253 C254 1.506(13) . ?
O51 C264 1.268(9) . ?
N30 C264 1.330(9) . ?
N30 C266 1.442(10) . ?
N30 C265 1.456(10) . ?
C263 C264 1.484(10) . ?
O57 C272 1.183(8) . ?
N39 C272 1.412(9) . ?
N39 C273 1.462(9) . ?
N39 C274 1.572(9) . ?
C271 C272 1.520(9) . ?

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 Cd3 O9 99.82(17) . . ?
O2 Cd3 N27 160.1(2) . . ?
O9 Cd3 N27 89.23(19) . . ?
O2 Cd3 O11 90.98(16) . 1_565 ?
O9 Cd3 O11 132.45(18) . 1_565 ?
N27 Cd3 O11 95.96(19) . 1_565 ?
O2 Cd3 O12 80.85(16) . 1_565 ?
O9 Cd3 O12 173.15(19) . 1_565 ?
N27 Cd3 O12 88.11(18) . 1_565 ?
O11 Cd3 O12 54.17(16) 1_565 1_565 ?
O2 Cd3 O1 54.25(16) . . ?
O9 Cd3 O1 79.97(17) . . ?
N27 Cd3 O1 110.92(19) . . ?
O11 Cd3 O1 138.97(14) 1_565 . ?
O12 Cd3 O1 95.10(16) 1_565 . ?
O2 Cd3 O10 100.50(17) . . ?
O9 Cd3 O10 52.41(18) . . ?
N27 Cd3 O10 99.08(18) . . ?
O11 Cd3 O10 80.15(16) 1_565 . ?
O12 Cd3 O10 134.30(16) 1_565 . ?
O1 Cd3 O10 122.99(16) . . ?
O2 Cd3 C59 84.10(16) . 1_565 ?
O9 Cd3 C59 159.9(2) . 1_565 ?
N27 Cd3 C59 93.49(19) . 1_565 ?
O11 Cd3 C59 27.46(19) 1_565 1_565 ?
O12 Cd3 C59 26.77(18) 1_565 1_565 ?
O1 Cd3 C59 117.26(17) . 1_565 ?
O10 Cd3 C59 107.54(19) . 1_565 ?
O2 Cd3 C1 27.12(19) . . ?
O9 Cd3 C1 89.61(17) . . ?
N27 Cd3 C1 136.9(2) . . ?
O11 Cd3 C1 115.81(17) 1_565 . ?
O12 Cd3 C1 88.03(16) 1_565 . ?
O1 Cd3 C1 27.13(18) . . ?
O10 Cd3 C1 113.82(17) . . ?
C59 Cd3 C1 101.74(17) 1_565 . ?
O35 Cd4 O26 95.75(19) 1_545 . ?
O35 Cd4 N50 92.3(2) 1_545 . ?
O26 Cd4 N50 160.0(2) . . ?
O35 Cd4 O34 131.0(2) 1_545 . ?
O26 Cd4 O34 95.17(17) . . ?
N50 Cd4 O34 93.24(19) . . ?
O35 Cd4 O33 174.1(2) 1_545 . ?
O26 Cd4 O33 83.72(17) . . ?
N50 Cd4 O33 86.36(18) . . ?
O34 Cd4 O33 54.93(17) . . ?
O35 Cd4 O25 81.77(18) 1_545 . ?
O26 Cd4 O25 53.51(16) . . ?
N50 Cd4 O25 110.03(19) . . ?
O34 Cd4 O25 139.83(16) . . ?
O33 Cd4 O25 93.23(16) . . ?
O35 Cd4 C198 159.2(2) 1_545 . ?
O26 Cd4 C198 88.62(17) . . ?
N50 Cd4 C198 90.29(19) . . ?
O34 Cd4 C198 28.21(19) . . ?
O33 Cd4 C198 26.73(18) . . ?
O25 Cd4 C198 116.59(17) . . ?
O45 Cd6 O29 83.7(3) . . ?
O45 Cd6 O28 94.3(3) . 1_565 ?
O29 Cd6 O28 140.09(17) . 1_565 ?
O45 Cd6 O32 171.0(3) . . ?
O29 Cd6 O32 98.0(2) . . ?
O28 Cd6 O32 90.12(19) 1_565 . ?
O45 Cd6 O31 116.2(3) . . ?
O29 Cd6 O31 82.82(17) . . ?
O28 Cd6 O31 131.68(17) 1_565 . ?
O32 Cd6 O31 55.52(18) . . ?
O45 Cd6 O30 94.9(2) . . ?
O29 Cd6 O30 56.32(17) . . ?
O28 Cd6 O30 84.34(17) 1_565 . ?
O32 Cd6 O30 93.36(19) . . ?
O31 Cd6 O30 125.74(18) . . ?
O45 Cd6 O27 84.7(3) . 1_565 ?
O29 Cd6 O27 161.1(2) . 1_565 ?
O28 Cd6 O27 55.77(19) 1_565 1_565 ?
O32 Cd6 O27 91.3(2) . 1_565 ?
O31 Cd6 O27 89.00(18) . 1_565 ?
O30 Cd6 O27 139.84(19) . 1_565 ?
O45 Cd6 C165 90.6(3) . 1_565 ?
O29 Cd6 C165 166.86(19) . 1_565 ?
O28 Cd6 C165 28.41(19) 1_565 1_565 ?
O32 Cd6 C165 89.6(2) . 1_565 ?
O31 Cd6 C165 110.31(19) . 1_565 ?
O30 Cd6 C165 112.7(2) . 1_565 ?
O27 Cd6 C165 27.4(2) 1_565 1_565 ?
O45 Cd6 C166 144.0(3) . . ?
O29 Cd6 C166 89.41(19) . . ?
O28 Cd6 C166 112.84(19) 1_565 . ?
O32 Cd6 C166 27.80(19) . . ?
O31 Cd6 C166 27.75(19) . . ?
O30 Cd6 C166 110.46(19) . . ?
O27 Cd6 C166 91.2(2) 1_565 . ?
C165 Cd6 C166 102.1(2) 1_565 . ?
O45 Cd6 C158 88.1(3) . . ?
O29 Cd6 C158 28.05(19) . . ?
O28 Cd6 C158 112.27(19) 1_565 . ?
O32 Cd6 C158 97.5(2) . . ?
O31 Cd6 C158 105.64(18) . . ?
O30 Cd6 C158 28.31(19) . . ?
O27 Cd6 C158 165.3(2) 1_565 . ?
C165 Cd6 C158 140.4(2) 1_565 . ?
C166 Cd6 C158 101.99(19) . . ?
O5 Cd7 O46 86.3(2) 1_565 . ?
O5 Cd7 O3 172.3(3) 1_565 . ?
O46 Cd7 O3 89.4(3) . . ?
O5 Cd7 O8 93.4(2) 1_565 1_565 ?
O46 Cd7 O8 98.5(2) . 1_565 ?
O3 Cd7 O8 81.0(3) . 1_565 ?
O5 Cd7 O4 133.9(2) 1_565 . ?
O46 Cd7 O4 114.5(3) . . ?
O3 Cd7 O4 53.8(2) . . ?
O8 Cd7 O4 121.0(2) 1_565 . ?
O5 Cd7 O7 87.8(2) 1_565 1_565 ?
O46 Cd7 O7 152.4(2) . 1_565 ?
O3 Cd7 O7 93.2(3) . 1_565 ?
O8 Cd7 O7 54.95(18) 1_565 1_565 ?
O4 Cd7 O7 88.6(2) . 1_565 ?
O5 Cd7 O6 55.1(2) 1_565 1_565 ?
O46 Cd7 O6 108.8(3) . 1_565 ?
O3 Cd7 O6 132.5(2) . 1_565 ?
O8 Cd7 O6 135.2(2) 1_565 1_565 ?
O4 Cd7 O6 78.9(2) . 1_565 ?
O7 Cd7 O6 89.54(19) 1_565 1_565 ?
O5 Cd7 C34 92.0(2) 1_565 1_565 ?
O46 Cd7 C34 125.8(2) . 1_565 ?
O3 Cd7 C34 85.5(3) . 1_565 ?
O8 Cd7 C34 27.4(2) 1_565 1_565 ?
O4 Cd7 C34 105.1(2) . 1_565 ?
O7 Cd7 C34 27.64(18) 1_565 1_565 ?
O6 Cd7 C34 114.1(2) 1_565 1_565 ?
O5 Cd7 C26 160.5(3) 1_565 . ?
O46 Cd7 C26 102.2(3) . . ?
O3 Cd7 C26 27.1(3) . . ?
O8 Cd7 C26 102.5(2) 1_565 . ?
O4 Cd7 C26 26.7(2) . . ?
O7 Cd7 C26 92.1(2) 1_565 . ?
O6 Cd7 C26 105.4(2) 1_565 . ?
C34 Cd7 C26 97.0(2) 1_565 . ?
O5 Cd7 C33 28.1(2) 1_565 1_565 ?
O46 Cd7 C33 99.2(3) . 1_565 ?
O3 Cd7 C33 159.5(3) . 1_565 ?
O8 Cd7 C33 115.6(2) 1_565 1_565 ?
O4 Cd7 C33 105.9(2) . 1_565 ?
O7 Cd7 C33 87.8(2) 1_565 1_565 ?
O6 Cd7 C33 27.1(2) 1_565 1_565 ?
C34 Cd7 C33 104.0(2) 1_565 1_565 ?
C26 Cd7 C33 132.4(3) . 1_565 ?
C1 O1 Cd3 87.6(4) . . ?
C1 O2 Cd3 97.3(4) . . ?
C26 O3 Cd7 93.9(6) . . ?
C26 O4 Cd7 90.3(6) . . ?
C33 O5 Cd7 97.9(5) . 1_545 ?
C33 O6 Cd7 87.4(5) . 1_545 ?
C34 O7 Cd7 88.4(4) . 1_545 ?
C34 O8 Cd7 93.6(4) . 1_545 ?
C66 O9 Cd3 100.2(4) . . ?
C66 O10 Cd3 86.4(5) . . ?
C59 O11 Cd3 93.6(4) . 1_545 ?
C59 O12 Cd3 89.8(4) . 1_545 ?
C133 O25 Cd4 85.1(4) . . ?
C133 O26 Cd4 98.4(4) . . ?
C165 O27 Cd6 90.0(4) . 1_545 ?
C165 O28 Cd6 90.6(4) . 1_545 ?
C158 O29 Cd6 93.0(4) . . ?
C158 O30 Cd6 90.2(4) . . ?
C166 O31 Cd6 90.9(4) . . ?
C166 O32 Cd6 91.6(4) . . ?
C198 O33 Cd4 89.2(4) . . ?
C198 O34 Cd4 93.2(4) . . ?
C191 O35 Cd4 102.2(4) . 1_565 ?
C224 O45 Cd6 133.0(9) . . ?
C220 O46 Cd7 130.6(8) . . ?
C8 N1 C19 108.7(5) . . ?
C8 N1 C5 125.4(5) . . ?
C19 N1 C5 124.6(6) . . ?
C41 N2 C38 125.8(5) . . ?
C41 N2 C5EA 107.6(5) . . ?
C38 N2 C5EA 125.2(5) . . ?
C140 N5 C151 107.9(5) . . ?
C140 N5 C137 123.9(5) . . ?
C151 N5 C137 126.9(5) . . ?
C173 N6 C184 109.6(5) . . ?
C173 N6 C170 126.0(5) . . ?
C184 N6 C170 124.3(5) . . ?
C214 N27 C218 116.6(5) . . ?
C214 N27 Cd3 122.1(4) . . ?
C218 N27 Cd3 120.5(4) . . ?
C209 N50 C213 117.5(6) . . ?
C209 N50 Cd4 120.5(4) . . ?
C213 N50 Cd4 120.1(5) . . ?
C224 N72 C226 127.8(15) . . ?
C224 N72 C225 116.3(14) . . ?
C226 N72 C225 115.8(14) . . ?
C220 N74 C222 133.5(15) . . ?
C220 N74 C221 107.8(11) . . ?
C222 N74 C221 117.9(12) . . ?
O1 C1 O2 120.9(6) . . ?
O1 C1 C2 121.3(6) . . ?
O2 C1 C2 117.8(6) . . ?
O1 C1 Cd3 65.3(3) . . ?
O2 C1 Cd3 55.6(3) . . ?
C2 C1 Cd3 173.3(5) . . ?
C3 C2 C7 119.2(6) . . ?
C3 C2 C1 119.8(6) . . ?
C7 C2 C1 121.0(6) . . ?
C2 C3 C4 120.5(6) . . ?
C5 C4 C3 119.7(6) . . ?
C4 C5 C6 121.1(6) . . ?
C4 C5 N1 119.1(6) . . ?
C6 C5 N1 119.8(7) . . ?
C52 C5EA C47 124.0(6) . . ?
C52 C5EA N2 127.6(6) . . ?
C47 C5EA N2 108.3(5) . . ?
C7 C6 C5 118.7(7) . . ?
C6 C7 C2 120.6(7) . . ?
C9 C8 N1 128.5(6) . . ?
C9 C8 C13 122.4(6) . . ?
N1 C8 C13 109.1(6) . . ?
C8 C9 C10 118.6(6) . . ?
C9 C10 C11 119.3(6) . . ?
C9 C10 C20 118.7(6) . . ?
C11 C10 C20 122.0(6) . . ?
C12 C11 C10 121.6(6) . . ?
C11 C12 C13 119.2(6) . . ?
C8 C13 C12 118.9(6) . . ?
C8 C13 C14 107.5(5) . . ?
C12 C13 C14 133.7(6) . . ?
C15 C14 C19 117.9(6) . . ?
C15 C14 C13 136.1(6) . . ?
C19 C14 C13 106.0(5) . . ?
C14 C15 C16 120.8(6) . . ?
C15 C16 C17 121.0(6) . . ?
C16 C17 C18 118.6(6) . . ?
C16 C17 C27 122.7(6) . . ?
C18 C17 C27 118.6(6) . . ?
C19 C18 C17 118.4(6) . . ?
C18 C19 N1 128.2(6) . . ?
C18 C19 C14 123.1(6) . . ?
N1 C19 C14 108.7(6) . . ?
C21 C20 C25 117.9(6) . . ?
C21 C20 C10 120.3(6) . . ?
C25 C20 C10 121.9(6) . . ?
C20 C21 C22 120.6(6) . . ?
C23 C22 C21 121.1(7) . . ?
C22 C23 C24 119.3(7) . . ?
C22 C23 C26 120.2(7) . . ?
C24 C23 C26 120.4(7) . . ?
C23 C24 C25 120.7(7) . . ?
C24 C25 C20 120.2(7) . . ?
O4 C26 O3 121.8(8) . . ?
O4 C26 C23 121.2(8) . . ?
O3 C26 C23 117.0(8) . . ?
O4 C26 Cd7 63.0(5) . . ?
O3 C26 Cd7 58.9(5) . . ?
C23 C26 Cd7 173.7(6) . . ?
C32 C27 C28 116.0(7) . . ?
C32 C27 C17 121.4(6) . . ?
C28 C27 C17 122.5(7) . . ?
C29 C28 C27 121.9(8) . . ?
C28 C29 C30 119.9(7) . . ?
C31 C30 C29 119.5(7) . . ?
C31 C30 C33 119.3(8) . . ?
C29 C30 C33 121.2(7) . . ?
C30 C31 C32 120.1(8) . . ?
C27 C32 C31 122.5(7) . . ?
O6 C33 O5 119.5(7) . . ?
O6 C33 C30 121.7(8) . . ?
O5 C33 C30 118.8(7) . . ?
O6 C33 Cd7 65.5(5) . 1_545 ?
O5 C33 Cd7 54.0(4) . 1_545 ?
C30 C33 Cd7 171.7(6) . 1_545 ?
O8 C34 O7 122.8(7) . . ?
O8 C34 C35 118.3(6) . . ?
O7 C34 C35 118.9(6) . . ?
O8 C34 Cd7 59.1(4) . 1_545 ?
O7 C34 Cd7 64.0(4) . 1_545 ?
C35 C34 Cd7 174.4(5) . 1_545 ?
C40 C35 C36 120.0(6) . . ?
C40 C35 C34 121.5(6) . . ?
C36 C35 C34 118.5(6) . . ?
C37 C36 C35 119.6(7) . . ?
C36 C37 C38 120.4(6) . . ?
C37 C38 C39 120.5(6) . . ?
C37 C38 N2 120.4(6) . . ?
C39 C38 N2 119.1(6) . . ?
C38 C39 C40 118.5(6) . . ?
C35 C40 C39 120.8(6) . . ?
N2 C41 C42 128.5(6) . . ?
N2 C41 C46 110.1(5) . . ?
C42 C41 C46 121.3(6) . . ?
C43 C42 C41 117.8(6) . . ?
C44 C43 C42 121.2(6) . . ?
C44 C43 C53 119.6(6) . . ?
C42 C43 C53 119.2(6) . . ?
C43 C44 C45 121.6(6) . . ?
C46 C45 C44 118.5(6) . . ?
C45 C46 C41 119.5(6) . . ?
C45 C46 C47 134.9(6) . . ?
C41 C46 C47 105.5(5) . . ?
C5EA C47 C48 117.0(6) . . ?
C5EA C47 C46 108.3(5) . . ?
C48 C47 C46 134.4(6) . . ?
C49 C48 C47 120.2(6) . . ?
C48 C49 C50 120.8(6) . . ?
C49 C50 C52 120.1(6) . . ?
C49 C50 C60 119.9(6) . . ?
C52 C50 C60 119.8(6) . . ?
C5EA C52 C50 117.9(6) . . ?
C58 C53 C54 119.8(6) . . ?
C58 C53 C43 120.8(6) . . ?
C54 C53 C43 119.4(6) . . ?
C55 C54 C53 120.1(6) . . ?
C54 C55 C56 120.2(7) . . ?
C57 C56 C55 119.1(6) . . ?
C57 C56 C59 122.5(6) . . ?
C55 C56 C59 118.3(6) . . ?
C58 C57 C56 120.8(6) . . ?
C53 C58 C57 120.1(7) . . ?
O12 C59 O11 122.2(6) . . ?
O12 C59 C56 120.7(6) . . ?
O11 C59 C56 117.1(6) . . ?
O12 C59 Cd3 63.4(3) . 1_545 ?
O11 C59 Cd3 58.9(3) . 1_545 ?
C56 C59 Cd3 174.3(5) . 1_545 ?
C61 C60 C65 117.2(6) . . ?
C61 C60 C50 122.3(6) . . ?
C65 C60 C50 120.5(6) . . ?
C60 C61 C62 121.5(6) . . ?
C63 C62 C61 119.2(6) . . ?
C62 C63 C64 118.5(6) . . ?
C62 C63 C66 120.0(6) . . ?
C64 C63 C66 121.4(6) . . ?
C65 C64 C63 120.7(7) . . ?
C64 C65 C60 122.8(6) . . ?
O10 C66 O9 120.9(6) . . ?
O10 C66 C63 122.4(7) . . ?
O9 C66 C63 116.6(6) . . ?
O26 C133 O25 123.0(6) . . ?
O26 C133 C134 117.2(6) . . ?
O25 C133 C134 119.9(6) . . ?
C135 C134 C139 119.0(6) . . ?
C135 C134 C133 118.9(6) . . ?
C139 C134 C133 122.2(6) . . ?
C134 C135 C136 119.9(6) . . ?
C137 C136 C135 121.2(6) . . ?
C136 C137 C138 120.2(6) . . ?
C136 C137 N5 119.1(6) . . ?
C138 C137 N5 120.6(6) . . ?
C139 C138 C137 118.9(6) . . ?
C138 C139 C134 120.8(6) . . ?
C141 C140 N5 128.2(6) . . ?
C141 C140 C145 123.0(6) . . ?
N5 C140 C145 108.7(6) . . ?
C140 C141 C142 118.2(6) . . ?
C141 C142 C143 120.5(6) . . ?
C141 C142 C152 117.8(6) . . ?
C143 C142 C152 121.6(6) . . ?
C144 C143 C142 121.7(6) . . ?
C143 C144 C145 118.5(6) . . ?
C140 C145 C144 118.1(6) . . ?
C140 C145 C146 107.5(5) . . ?
C144 C145 C146 134.3(6) . . ?
C147 C146 C151 119.3(6) . . ?
C147 C146 C145 134.5(6) . . ?
C151 C146 C145 106.2(6) . . ?
C148 C147 C146 118.4(6) . . ?
C147 C148 C149 121.7(6) . . ?
C150 C149 C148 120.5(6) . . ?
C150 C149 C159 118.9(6) . . ?
C148 C149 C159 120.6(6) . . ?
C149 C150 C151 117.7(6) . . ?
N5 C151 C150 128.0(6) . . ?
N5 C151 C146 109.7(6) . . ?
C150 C151 C146 122.3(6) . . ?
C153 C152 C157 116.8(6) . . ?
C153 C152 C142 120.7(6) . . ?
C157 C152 C142 122.4(6) . . ?
C154 C153 C152 121.3(6) . . ?
C153 C154 C155 120.5(6) . . ?
C156 C155 C154 118.7(6) . . ?
C156 C155 C158 122.7(6) . . ?
C154 C155 C158 118.6(6) . . ?
C157 C156 C155 121.4(6) . . ?
C156 C157 C152 121.3(6) . . ?
O29 C158 O30 120.3(6) . . ?
O29 C158 C155 120.1(6) . . ?
O30 C158 C155 119.6(6) . . ?
O29 C158 Cd6 58.9(3) . . ?
O30 C158 Cd6 61.5(4) . . ?
C155 C158 Cd6 175.9(5) . . ?
C164 C159 C160 117.6(6) . . ?
C164 C159 C149 119.5(6) . . ?
C160 C159 C149 123.0(6) . . ?
C161 C160 C159 121.1(6) . . ?
C160 C161 C162 120.4(6) . . ?
C161 C162 C163 119.6(6) . . ?
C161 C162 C165 122.1(6) . . ?
C163 C162 C165 118.2(6) . . ?
C164 C163 C162 118.7(7) . . ?
C159 C164 C163 122.6(7) . . ?
O27 C165 O28 123.4(7) . . ?
O27 C165 C162 118.4(6) . . ?
O28 C165 C162 118.1(6) . . ?
O27 C165 Cd6 62.6(4) . 1_545 ?
O28 C165 Cd6 61.0(4) . 1_545 ?
C162 C165 Cd6 177.7(5) . 1_545 ?
O31 C166 O32 121.9(6) . . ?
O31 C166 C167 119.0(6) . . ?
O32 C166 C167 119.1(6) . . ?
O31 C166 Cd6 61.4(3) . . ?
O32 C166 Cd6 60.6(4) . . ?
C167 C166 Cd6 176.8(4) . . ?
C172 C167 C168 119.4(6) . . ?
C172 C167 C166 119.9(7) . . ?
C168 C167 C166 120.7(6) . . ?
C169 C168 C167 120.3(7) . . ?
C168 C169 C170 120.5(7) . . ?
C171 C170 C169 119.3(6) . . ?
C171 C170 N6 119.9(6) . . ?
C169 C170 N6 120.8(7) . . ?
C170 C171 C172 120.3(7) . . ?
C167 C172 C171 120.2(8) . . ?
N6 C173 C174 129.2(6) . . ?
N6 C173 C178 109.5(5) . . ?
C174 C173 C178 121.0(6) . . ?
C175 C174 C173 119.4(6) . . ?
C174 C175 C176 119.6(6) . . ?
C174 C175 C185 119.5(6) . . ?
C176 C175 C185 120.8(6) . . ?
C177 C176 C175 121.1(6) . . ?
C176 C177 C178 119.2(6) . . ?
C177 C178 C173 119.7(6) . . ?
C177 C178 C179 134.3(6) . . ?
C173 C178 C179 105.9(5) . . ?
C180 C179 C184 117.2(6) . . ?
C180 C179 C178 135.1(6) . . ?
C184 C179 C178 107.7(5) . . ?
C181 C180 C179 120.2(6) . . ?
C180 C181 C182 121.1(6) . . ?
C183 C182 C181 120.0(6) . . ?
C183 C182 C192 118.2(6) . . ?
C181 C182 C192 121.8(6) . . ?
C182 C183 C184 118.5(6) . . ?
C183 C184 N6 130.0(6) . . ?
C183 C184 C179 122.8(6) . . ?
N6 C184 C179 107.2(6) . . ?
C186 C185 C190 118.0(6) . . ?
C186 C185 C175 122.6(6) . . ?
C190 C185 C175 119.4(6) . . ?
C185 C186 C187 121.5(7) . . ?
C188 C187 C186 120.3(6) . . ?
C187 C188 C189 119.2(6) . . ?
C187 C188 C191 121.8(6) . . ?
C189 C188 C191 119.0(7) . . ?
C188 C189 C190 120.2(7) . . ?
C185 C190 C189 120.7(6) . . ?
O35 C191 O36 122.0(6) . . ?
O35 C191 C188 118.5(7) . . ?
O36 C191 C188 119.5(7) . . ?
C193 C192 C197 118.2(6) . . ?
C193 C192 C182 119.1(6) . . ?
C197 C192 C182 122.8(6) . . ?
C192 C193 C194 121.3(6) . . ?
C193 C194 C195 119.4(7) . . ?
C196 C195 C194 119.3(6) . . ?
C196 C195 C198 122.2(6) . . ?
C194 C195 C198 118.5(6) . . ?
C197 C196 C195 120.0(6) . . ?
C196 C197 C192 121.8(6) . . ?
O33 C198 O34 122.7(6) . . ?
O33 C198 C195 120.0(6) . . ?
O34 C198 C195 117.3(6) . . ?
O33 C198 Cd4 64.1(3) . . ?
O34 C198 Cd4 58.6(3) . . ?
C195 C198 Cd4 175.9(5) . . ?
N50 C209 C210 123.7(7) . . ?
C209 C210 C211 119.4(6) . . ?
C212 C211 C210 117.3(6) . . ?
C212 C211 C216 121.3(6) . . ?
C210 C211 C216 121.5(6) . . ?
C211 C212 C213 120.0(7) . . ?
N50 C213 C212 122.2(7) . . ?
N27 C214 C215 123.5(6) . . ?
C216 C215 C214 119.5(6) . . ?
C217 C216 C215 117.0(6) . . ?
C217 C216 C211 120.9(6) . . ?
C215 C216 C211 122.0(6) . . ?
C216 C217 C218 120.4(6) . . ?
N27 C218 C217 122.8(6) . . ?
N74 C220 O46 125.5(12) . . ?
N74 C220 C219 107.3(13) . . ?
O46 C220 C219 126.8(12) . . ?
O45 C224 N72 121.2(13) . . ?
O45 C224 C223 119.6(14) . . ?
N72 C224 C223 119.2(15) . . ?
O23 Cd1 O42 103.3(2) . . ?
O23 Cd1 O21 151.72(18) . 1_545 ?
O42 Cd1 O21 104.9(2) . 1_545 ?
O23 Cd1 O41 84.16(17) . . ?
O42 Cd1 O41 94.7(2) . . ?
O21 Cd1 O41 91.37(18) 1_545 . ?
O23 Cd1 O14 84.72(16) . . ?
O42 Cd1 O14 93.49(19) . . ?
O21 Cd1 O14 95.68(18) 1_545 . ?
O41 Cd1 O14 167.44(15) . . ?
O23 Cd1 Cd8 75.53(12) . . ?
O42 Cd1 Cd8 137.30(16) . . ?
O21 Cd1 Cd8 85.21(13) 1_545 . ?
O41 Cd1 Cd8 126.92(12) . . ?
O14 Cd1 Cd8 43.86(10) . . ?
O40 Cd2 O18 97.11(18) . . ?
O40 Cd2 O39 88.08(18) . . ?
O18 Cd2 O39 91.36(18) . . ?
O40 Cd2 O16 88.4(2) . 1_565 ?
O18 Cd2 O16 97.66(18) . 1_565 ?
O39 Cd2 O16 170.67(18) . 1_565 ?
O40 Cd2 O19 171.85(17) . . ?
O18 Cd2 O19 89.76(16) . . ?
O39 Cd2 O19 96.17(16) . . ?
O16 Cd2 O19 86.30(18) 1_565 . ?
O40 Cd2 O20 118.73(18) . . ?
O18 Cd2 O20 143.87(16) . . ?
O39 Cd2 O20 85.74(18) . . ?
O16 Cd2 O20 88.36(18) 1_565 . ?
O19 Cd2 O20 54.94(16) . . ?
O40 Cd2 C100 145.66(19) . . ?
O18 Cd2 C100 117.21(17) . . ?
O39 Cd2 C100 89.85(18) . . ?
O16 Cd2 C100 88.16(18) 1_565 . ?
O19 Cd2 C100 27.98(17) . . ?
O20 Cd2 C100 27.01(17) . . ?
O40 Cd2 Cd5 136.26(14) . . ?
O18 Cd2 Cd5 71.65(12) . . ?
O39 Cd2 Cd5 132.93(12) . . ?
O16 Cd2 Cd5 53.31(15) 1_565 . ?
O19 Cd2 Cd5 42.42(12) . . ?
O20 Cd2 Cd5 84.21(13) . . ?
C100 Cd2 Cd5 62.87(14) . . ?
O17 Cd5 O38 103.42(19) . . ?
O17 Cd5 O15 151.45(18) . 1_565 ?
O38 Cd5 O15 105.1(2) . 1_565 ?
O17 Cd5 O37 87.13(19) . . ?
O38 Cd5 O37 93.9(2) . . ?
O15 Cd5 O37 89.2(2) 1_565 . ?
O17 Cd5 O19 85.42(17) . . ?
O38 Cd5 O19 92.07(18) . . ?
O15 Cd5 O19 95.28(19) 1_565 . ?
O37 Cd5 O19 171.37(17) . . ?
O17 Cd5 Cd2 75.35(13) . . ?
O38 Cd5 Cd2 135.54(15) . . ?
O15 Cd5 Cd2 85.55(14) 1_565 . ?
O37 Cd5 Cd2 129.86(13) . . ?
O19 Cd5 Cd2 43.56(11) . . ?
O43 Cd8 O24 98.33(17) . . ?
O43 Cd8 O44 89.52(17) . . ?
O24 Cd8 O44 91.63(18) . . ?
O43 Cd8 O22 85.79(19) . 1_545 ?
O24 Cd8 O22 97.02(19) . 1_545 ?
O44 Cd8 O22 170.68(18) . 1_545 ?
O43 Cd8 O13 117.55(17) . . ?
O24 Cd8 O13 144.08(15) . . ?
O44 Cd8 O13 87.30(17) . . ?
O22 Cd8 O13 87.72(18) 1_545 . ?
O43 Cd8 O14 169.81(15) . . ?
O24 Cd8 O14 89.62(15) . . ?
O44 Cd8 O14 96.65(15) . . ?
O22 Cd8 O14 86.92(17) 1_545 . ?
O13 Cd8 O14 54.97(15) . . ?
O43 Cd8 C67 144.68(18) . . ?
O24 Cd8 C67 116.96(17) . . ?
O44 Cd8 C67 90.57(17) . . ?
O22 Cd8 C67 88.62(18) 1_545 . ?
O13 Cd8 C67 27.26(17) . . ?
O14 Cd8 C67 27.80(17) . . ?
O43 Cd8 Cd1 135.06(14) . . ?
O24 Cd8 Cd1 71.31(13) . . ?
O44 Cd8 Cd1 133.07(11) . . ?
O22 Cd8 Cd1 53.96(14) 1_545 . ?
O13 Cd8 Cd1 83.43(12) . . ?
O14 Cd8 Cd1 42.16(11) . . ?
C67 Cd8 Cd1 62.41(13) . . ?
C67 O13 Cd8 91.4(4) . . ?
C67 O14 Cd1 127.8(4) . . ?
C67 O14 Cd8 90.8(3) . . ?
Cd1 O14 Cd8 93.97(15) . . ?
C92 O15 Cd5 104.7(4) . 1_545 ?
C92 O16 Cd2 137.8(5) . 1_545 ?
C99 O17 Cd5 130.5(4) . . ?
C99 O18 Cd2 131.0(4) . . ?
C100 O19 Cd5 128.0(4) . . ?
C100 O19 Cd2 91.5(4) . . ?
Cd5 O19 Cd2 94.02(16) . . ?
C100 O20 Cd2 91.4(4) . . ?
C125 O21 Cd1 105.0(4) . 1_565 ?
C125 O22 Cd8 137.5(5) . 1_565 ?
C132 O23 Cd1 129.2(4) . . ?
C132 O24 Cd8 131.0(4) . . ?
C85 N3 C71 124.6(5) . . ?
C85 N3 C74 107.1(5) . . ?
C71 N3 C74 125.7(5) . . ?
C107 N4 C118 107.9(5) . . ?
C107 N4 C104 126.2(5) . . ?
C118 N4 C104 124.5(5) . . ?
O13 C67 O14 122.4(5) . . ?
O13 C67 C68 120.2(5) . . ?
O14 C67 C68 117.5(5) . . ?
O13 C67 Cd8 61.3(3) . . ?
O14 C67 Cd8 61.4(3) . . ?
C68 C67 Cd8 173.6(4) . . ?
C73 C68 C69 119.8(5) . . ?
C73 C68 C67 119.2(6) . . ?
C69 C68 C67 121.0(5) . . ?
C70 C69 C68 120.9(6) . . ?
C69 C70 C71 120.0(6) . . ?
C70 C71 C72 119.5(5) . . ?
C70 C71 N3 121.3(6) . . ?
C72 C71 N3 119.2(5) . . ?
C73 C72 C71 119.2(6) . . ?
C68 C73 C72 120.6(6) . . ?
C75 C74 C79 122.1(5) . . ?
C75 C74 N3 129.1(5) . . ?
C79 C74 N3 108.9(5) . . ?
C74 C75 C76 118.7(5) . . ?
C75 C76 C77 119.1(5) . . ?
C75 C76 C86 119.4(5) . . ?
C77 C76 C86 121.5(5) . . ?
C78 C77 C76 123.0(6) . . ?
C77 C78 C79 117.8(5) . . ?
C74 C79 C78 119.4(6) . . ?
C74 C79 C80 107.8(5) . . ?
C78 C79 C80 132.8(5) . . ?
C85 C80 C81 119.6(5) . . ?
C85 C80 C79 106.9(5) . . ?
C81 C80 C79 133.4(6) . . ?
C82 C81 C80 119.0(5) . . ?
C81 C82 C83 121.2(6) . . ?
C84 C83 C82 119.9(6) . . ?
C84 C83 C93 118.4(6) . . ?
C82 C83 C93 121.7(5) . . ?
C83 C84 C85 118.7(5) . . ?
C84 C85 C80 121.3(5) . . ?
C84 C85 N3 129.3(5) . . ?
C80 C85 N3 109.3(5) . . ?
C87 C86 C91 119.0(6) . . ?
C87 C86 C76 120.9(5) . . ?
C91 C86 C76 120.1(6) . . ?
C88 C87 C86 120.5(6) . . ?
C87 C88 C89 120.3(6) . . ?
C88 C89 C90 120.2(6) . . ?
C88 C89 C92 119.4(6) . . ?
C90 C89 C92 120.3(6) . . ?
C91 C90 C89 119.3(6) . . ?
C90 C91 C86 120.8(6) . . ?
O16 C92 O15 123.8(6) . . ?
O16 C92 C89 119.5(6) . . ?
O15 C92 C89 116.7(6) . . ?
C98 C93 C94 117.8(5) . . ?
C98 C93 C83 121.3(6) . . ?
C94 C93 C83 120.9(5) . . ?
C95 C94 C93 121.0(6) . . ?
C94 C95 C96 119.9(6) . . ?
C95 C96 C97 119.4(6) . . ?
C95 C96 C99 120.3(5) . . ?
C97 C96 C99 120.3(5) . . ?
C98 C97 C96 120.3(6) . . ?
C97 C98 C93 121.4(6) . . ?
O18 C99 O17 126.5(6) . . ?
O18 C99 C96 117.7(6) . . ?
O17 C99 C96 115.8(6) . . ?
O20 C100 O19 121.9(6) . . ?
O20 C100 C101 120.3(6) . . ?
O19 C100 C101 117.7(5) . . ?
O20 C100 Cd2 61.6(3) . . ?
O19 C100 Cd2 60.5(3) . . ?
C101 C100 Cd2 172.4(4) . . ?
C106 C101 C102 118.7(5) . . ?
C106 C101 C100 121.5(5) . . ?
C102 C101 C100 119.8(6) . . ?
C103 C102 C101 121.1(6) . . ?
C102 C103 C104 119.4(6) . . ?
C105 C104 C103 119.0(5) . . ?
C105 C104 N4 121.8(6) . . ?
C103 C104 N4 119.1(6) . . ?
C106 C105 C104 120.3(6) . . ?
C101 C106 C105 121.3(6) . . ?
N4 C107 C112 109.7(5) . . ?
N4 C107 C108 129.3(5) . . ?
C112 C107 C108 120.9(6) . . ?
C109 C108 C107 119.4(5) . . ?
C108 C109 C110 119.0(5) . . ?
C108 C109 C119 119.8(5) . . ?
C110 C109 C119 121.1(5) . . ?
C111 C110 C109 121.5(6) . . ?
C110 C111 C112 120.4(5) . . ?
C107 C112 C111 118.7(6) . . ?
C107 C112 C113 107.6(5) . . ?
C111 C112 C113 133.5(6) . . ?
C114 C113 C118 119.0(6) . . ?
C114 C113 C112 134.4(6) . . ?
C118 C113 C112 106.6(5) . . ?
C115 C114 C113 118.5(5) . . ?
C114 C115 C116 122.7(5) . . ?
C117 C116 C115 119.0(5) . . ?
C117 C116 C126 119.4(5) . . ?
C115 C116 C126 121.6(5) . . ?
C118 C117 C116 118.6(6) . . ?
C117 C118 N4 129.6(5) . . ?
C117 C118 C113 122.2(6) . . ?
N4 C118 C113 108.2(5) . . ?
C120 C119 C124 116.8(6) . . ?
C120 C119 C109 120.8(6) . . ?
C124 C119 C109 122.4(6) . . ?
C121 C120 C119 121.7(6) . . ?
C120 C121 C122 120.4(6) . . ?
C123 C122 C121 118.8(6) . . ?
C123 C122 C125 121.8(6) . . ?
C121 C122 C125 119.4(6) . . ?
C122 C123 C124 120.9(6) . . ?
C123 C124 C119 121.3(6) . . ?
O21 C125 O22 125.1(6) . . ?
O21 C125 C122 117.0(6) . . ?
O22 C125 C122 117.9(6) . . ?
C127 C126 C131 118.8(6) . . ?
C127 C126 C116 121.3(6) . . ?
C131 C126 C116 119.9(5) . . ?
C128 C127 C126 119.6(6) . . ?
C127 C128 C129 122.1(6) . . ?
C128 C129 C130 118.2(6) . . ?
C128 C129 C132 121.2(6) . . ?
C130 C129 C132 120.6(6) . . ?
C131 C130 C129 120.1(6) . . ?
C130 C131 C126 121.2(6) . . ?
O24 C132 O23 126.6(6) . . ?
O24 C132 C129 118.2(5) . . ?
O23 C132 C129 115.2(5) . . ?
O59 Cd0A O6BA 99.9(2) . . ?
O59 Cd0A O58 87.6(3) . . ?
O6BA Cd0A O58 81.3(2) . . ?
O59 Cd0A O60 85.5(2) . . ?
O6BA Cd0A O60 172.4(2) . . ?
O58 Cd0A O60 104.4(2) . . ?
O59 Cd0A N25 170.1(2) . . ?
O6BA Cd0A N25 87.5(2) . . ?
O58 Cd0A N25 87.0(2) . . ?
O60 Cd0A N25 87.8(2) . . ?
O59 Cd0A O61 95.2(3) . . ?
O6BA Cd0A O61 88.8(2) . . ?
O58 Cd0A O61 170.0(2) . . ?
O60 Cd0A O61 85.4(2) . . ?
N25 Cd0A O61 91.6(2) . . ?
C245 O6BA Cd0A 129.0(7) . . ?
C8MA O58 Cd0A 138.3(6) . . ?
C199 N25 C203 118.3(7) . . ?
C199 N25 Cd0A 120.2(6) . . ?
C203 N25 Cd0A 121.4(5) . . ?
C245 N45 C244 120.6(9) . . ?
C245 N45 C243 123.6(10) . . ?
C244 N45 C243 115.7(8) . . ?
C8MA N52 C2BA 121.4(9) . . ?
C8MA N52 C0NA 125.3(11) . . ?
C2BA N52 C0NA 113.3(10) . . ?
C204 N108 C208 114.2(10) . . ?
O58 C8MA N52 118.2(10) . . ?
O58 C8MA C9MA 120.8(9) . . ?
N52 C8MA C9MA 120.9(9) . . ?
N25 C199 C200 123.3(7) . . ?
C201 C200 C199 120.9(7) . . ?
C200 C201 C202 117.6(7) . . ?
C200 C201 C206 123.1(7) . . ?
C202 C201 C206 119.2(7) . . ?
C201 C202 C203 117.9(7) . . ?
N25 C203 C202 122.0(7) . . ?
N108 C204 C205 125.0(8) . . ?
C204 C205 C206 120.5(9) . . ?
C207 C206 C205 114.3(9) . . ?
C207 C206 C201 123.5(7) . . ?
C205 C206 C201 122.1(8) . . ?
C206 C207 C208 119.9(11) . . ?
N108 C208 C207 126.1(13) . . ?
O6BA C245 N45 119.9(11) . . ?
O6BA C245 C246 121.1(11) . . ?
N45 C245 C246 119.0(10) . . ?
C237 N1AA C236 127.8(14) . . ?
C237 N1AA C235 113.1(11) . . ?
C236 N1AA C235 119.1(10) . . ?
O53 C237 N1AA 126.9(15) . . ?
O53 C237 C238 120.3(11) . . ?
N1AA C237 C238 112.5(12) . . ?
C256 N37 C257 119.6(9) . . ?
C256 N37 C258 119.6(9) . . ?
C257 N37 C258 120.3(9) . . ?
O55 C256 N37 121.3(9) . . ?
O55 C256 C255 119.4(10) . . ?
N37 C256 C255 119.3(10) . . ?
C241 N81 C239 119.0(11) . . ?
C241 N81 C240 121.0(11) . . ?
C239 N81 C240 120.1(11) . . ?
O50 C241 N81 120.8(11) . . ?
O50 C241 C242 124.1(12) . . ?
N81 C241 C242 115.2(11) . . ?
C262 N62 C260 127.5(10) . . ?
C262 N62 C261 116.8(10) . . ?
C260 N62 C261 115.5(9) . . ?
N62 C262 O52 123.2(12) . . ?
N62 C262 C259 115.6(11) . . ?
O52 C262 C259 121.2(12) . . ?
C228 N58 C229 117.5(9) . . ?
C228 N58 C230 126.0(10) . . ?
C229 N58 C230 116.3(8) . . ?
O47 C228 N58 123.1(11) . . ?
O47 C228 C227 122.0(10) . . ?
N58 C228 C227 114.9(11) . . ?
C233 N31 C232 124.8(7) . . ?
C233 N31 C231 121.1(7) . . ?
C232 N31 C231 114.0(6) . . ?
O54 C233 N31 122.4(7) . . ?
O54 C233 C234 119.3(7) . . ?
N31 C233 C234 118.3(7) . . ?
C248 N4AA C250 124.4(8) . . ?
C248 N4AA C249 117.1(8) . . ?
C250 N4AA C249 118.5(7) . . ?
O48 C248 N4AA 121.0(9) . . ?
O48 C248 C247 120.7(8) . . ?
N4AA C248 C247 118.2(8) . . ?
C268 N0AA C269 120.1(9) . . ?
C268 N0AA C270 123.9(8) . . ?
C269 N0AA C270 115.9(8) . . ?
O56 C268 N0AA 117.3(10) . . ?
O56 C268 C267 120.3(10) . . ?
N0AA C268 C267 122.4(9) . . ?
C253 N61 C251 120.0(12) . . ?
C253 N61 C252 118.4(10) . . ?
C251 N61 C252 121.6(10) . . ?
N61 C253 O49 116.4(10) . . ?
N61 C253 C254 120.5(13) . . ?
O49 C253 C254 123.0(10) . . ?
C264 N30 C266 120.7(7) . . ?
C264 N30 C265 122.2(7) . . ?
C266 N30 C265 117.1(7) . . ?
O51 C264 N30 120.1(7) . . ?
O51 C264 C263 121.5(7) . . ?
N30 C264 C263 118.4(7) . . ?
C272 N39 C273 140.1(11) . . ?
C272 N39 C274 105.4(10) . . ?
C273 N39 C274 113.9(12) . . ?
O57 C272 N39 117.9(11) . . ?
O57 C272 C271 137.3(12) . . ?
N39 C272 C271 103.3(9) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.787
_refine_diff_density_min         -1.293
_refine_diff_density_rms         0.127
####################################################################### 
# 
# 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 1527985'
_audit_update_record             
;
2017-01-18 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H54 N4 O14 Zn3'
_chemical_formula_weight         1419.32

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'
Zn Zn 0.2839 1.4301 '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/c

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 -0.006 -0.011 -0.002 4361 953 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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

_cell_length_a                   30.057(6)
_cell_length_b                   16.187(3)
_cell_length_c                   21.894(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.478(3)
_cell_angle_gamma                90.00
_cell_volume                     9695(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14073
_cell_measurement_theta_min      2.0442
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.972
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2912
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8644
_exptl_absorpt_correction_T_max  1.0000
_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_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            50022
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         27.48
_reflns_number_total             11043
_reflns_number_gt                9368
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0859P)²+4.3762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11043
_refine_ls_number_parameters     433
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1517
_refine_ls_wR_factor_gt          0.1449
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.001
_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
Zn1 Zn 0.7500 0.7500 0.5000 0.03877(11) Uani 1 2 d S . .
Zn2 Zn 0.701584(11) 0.548516(17) 0.474370(13) 0.04577(11) Uani 1 1 d . . .
O1 O 0.85120(9) 0.09250(16) 1.00273(13) 0.0781(7) Uani 1 1 d . . .
O2 O 0.80627(12) 0.1988(2) 0.9835(2) 0.1292(12) Uani 1 1 d U . .
O3 O 1.18156(11) 0.07630(17) 1.37863(11) 0.0832(7) Uani 1 1 d . . .
O4 O 1.23874(11) 0.17035(15) 1.41953(10) 0.0919(9) Uani 1 1 d . . .
O5 O 0.76653(8) 0.53668(12) 0.54644(10) 0.0611(5) Uani 1 1 d . . .
O6 O 0.79696(9) 0.66605(13) 0.56158(10) 0.0739(7) Uani 1 1 d . . .
O7 O 0.68161(11) 0.43011(14) 0.46877(13) 0.0839(7) Uani 1 1 d . . .
N1 N 0.99709(8) 0.36424(15) 0.97809(10) 0.0542(6) Uani 1 1 d . . .
N2 N 0.6681(3) 0.2974(3) 0.4485(3) 0.187(3) Uani 1 1 d . . .
C1 C 0.84463(11) 0.1675(2) 0.99102(16) 0.0619(7) Uani 1 1 d . . .
C2 C 0.88368(10) 0.21879(17) 0.98488(13) 0.0493(6) Uani 1 1 d . . .
C3 C 0.92691(11) 0.18349(18) 0.99048(16) 0.0608(7) Uani 1 1 d . . .
H3 H 0.9311 0.1267 0.9963 0.073 Uiso 1 1 calc R . .
C4 C 0.96390(11) 0.23101(19) 0.98756(16) 0.0615(7) Uani 1 1 d . . .
H4 H 0.9928 0.2062 0.9913 0.074 Uiso 1 1 calc R . .
C5 C 0.95827(9) 0.31554(17) 0.97910(11) 0.0484(6) Uani 1 1 d . . .
C6 C 0.91495(10) 0.35175(17) 0.97285(14) 0.0532(6) Uani 1 1 d . . .
H6 H 0.9108 0.4086 0.9670 0.064 Uiso 1 1 calc R . .
C7 C 0.87786(10) 0.30366(18) 0.97522(14) 0.0550(6) Uani 1 1 d . . .
H7 H 0.8486 0.3283 0.9703 0.066 Uiso 1 1 calc R . .
C8 C 1.04619(9) 0.36007(16) 1.02401(12) 0.0478(6) Uani 1 1 d . . .
C9 C 1.06695(10) 0.31479(17) 1.08354(12) 0.0515(6) Uani 1 1 d . . .
H9 H 1.0476 0.2818 1.0976 0.062 Uiso 1 1 calc R . .
C10 C 1.11695(9) 0.32004(16) 1.12113(11) 0.0483(6) Uani 1 1 d . . .
C11 C 1.14536(10) 0.37267(18) 1.09991(12) 0.0537(6) Uani 1 1 d . . .
H11 H 1.1789 0.3763 1.1256 0.064 Uiso 1 1 calc R . .
C12 C 1.12424(10) 0.41886(18) 1.04170(12) 0.0517(6) Uani 1 1 d . . .
H12 H 1.1434 0.4535 1.0285 0.062 Uiso 1 1 calc R . .
C13 C 1.07421(9) 0.41301(16) 1.00306(11) 0.0460(5) Uani 1 1 d . . .
C14 C 1.04083(10) 0.45131(15) 0.94146(12) 0.0472(6) Uani 1 1 d . . .
C15 C 1.04661(10) 0.50795(18) 0.89724(12) 0.0525(6) Uani 1 1 d . . .
H15 H 1.0772 0.5298 0.9057 0.063 Uiso 1 1 calc R . .
C16 C 1.00596(10) 0.53107(18) 0.84067(13) 0.0529(6) Uani 1 1 d . . .
H16 H 1.0095 0.5699 0.8117 0.063 Uiso 1 1 calc R . .
C17 C 0.95959(9) 0.49767(16) 0.82565(11) 0.0488(6) Uani 1 1 d . . .
C18 C 0.95318(10) 0.44227(17) 0.86970(12) 0.0516(6) Uani 1 1 d . . .
H18 H 0.9225 0.4205 0.8610 0.062 Uiso 1 1 calc R . .
C19 C 0.99381(9) 0.42024(17) 0.92719(12) 0.0483(6) Uani 1 1 d . . .
C20 C 1.14030(10) 0.27133(17) 1.18449(11) 0.0502(6) Uani 1 1 d . . .
C21 C 1.11941(13) 0.19857(19) 1.19353(13) 0.0692(9) Uani 1 1 d . . .
H21 H 1.0912 0.1786 1.1589 0.083 Uiso 1 1 calc R . .
C22 C 1.13993(13) 0.15518(19) 1.25331(14) 0.0704(9) Uani 1 1 d . . .
H22 H 1.1253 0.1066 1.2585 0.085 Uiso 1 1 calc R . .
C23 C 1.18238(11) 0.18391(18) 1.30585(12) 0.0571(7) Uani 1 1 d . . .
C24 C 1.20340(12) 0.25410(18) 1.29680(13) 0.0598(7) Uani 1 1 d . . .
H24 H 1.2319 0.2732 1.3314 0.072 Uiso 1 1 calc R . .
C25 C 1.18331(11) 0.29829(19) 1.23687(12) 0.0574(7) Uani 1 1 d . . .
H25 H 1.1987 0.3460 1.2317 0.069 Uiso 1 1 calc R . .
C26 C 1.20199(14) 0.1409(2) 1.37243(13) 0.0681(9) Uani 1 1 d . . .
C27 C 0.91770(9) 0.52077(17) 0.76160(11) 0.0472(6) Uani 1 1 d . . .
C28 C 0.91467(10) 0.60015(16) 0.73544(12) 0.0499(6) Uani 1 1 d . . .
H28 H 0.9386 0.6390 0.7585 0.060 Uiso 1 1 calc R . .
C29 C 0.87628(10) 0.62179(16) 0.67525(12) 0.0507(6) Uani 1 1 d . . .
H29 H 0.8747 0.6749 0.6583 0.061 Uiso 1 1 calc R . .
C30 C 0.84039(9) 0.56508(16) 0.64030(11) 0.0464(5) Uani 1 1 d . . .
C31 C 0.84328(10) 0.48587(17) 0.66511(13) 0.0548(7) Uani 1 1 d . . .
H31 H 0.8194 0.4472 0.6416 0.066 Uiso 1 1 calc R . .
C32 C 0.88196(11) 0.46380(17) 0.72542(14) 0.0578(7) Uani 1 1 d . . .
H32 H 0.8838 0.4102 0.7416 0.069 Uiso 1 1 calc R . .
C33 C 0.79757(10) 0.59188(16) 0.57769(12) 0.0511(6) Uani 1 1 d . . .
C34 C 0.7263(4) 0.3780(7) 0.4149(6) 0.250(5) Uani 1 1 d U . .
H34A H 0.7134 0.3533 0.3712 0.375 Uiso 1 1 calc R . .
H34B H 0.7561 0.3506 0.4432 0.375 Uiso 1 1 calc R . .
H34C H 0.7328 0.4355 0.4113 0.375 Uiso 1 1 calc R . .
C35 C 0.6889(3) 0.3697(3) 0.4457(3) 0.1242(17) Uani 1 1 d U . .
C36 C 0.6380(3) 0.2947(6) 0.4812(5) 0.208(4) Uani 1 1 d U . .
H36A H 0.6546 0.2679 0.5238 0.312 Uiso 1 1 calc R . .
H36B H 0.6090 0.2643 0.4546 0.312 Uiso 1 1 calc R . .
H36C H 0.6294 0.3499 0.4880 0.312 Uiso 1 1 calc R . .
C37 C 0.6698(5) 0.2209(7) 0.4172(6) 0.278(6) Uani 1 1 d U . .
H37A H 0.6390 0.1931 0.4037 0.417 Uiso 1 1 calc R . .
H37B H 0.6953 0.1869 0.4484 0.417 Uiso 1 1 calc R . .
H37C H 0.6764 0.2313 0.3785 0.417 Uiso 1 1 calc R . .


_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
Zn1 O6 2.0198(17) 7_666 ?
Zn1 O6 2.0198(17) . ?
Zn1 O2 2.046(3) 4_656 ?
Zn1 O2 2.046(3) 6_565 ?
Zn1 O4 2.094(2) 5_767 ?
Zn1 O4 2.094(2) 3_454 ?
Zn2 O5 1.9455(19) . ?
Zn2 O3 1.978(2) 3_454 ?
Zn2 O1 1.984(2) 4_656 ?
Zn2 O7 1.997(2) . ?
O1 C1 1.240(4) . ?
O1 Zn2 1.984(2) 4_646 ?
O2 C1 1.206(4) . ?
O2 Zn1 2.046(3) 4_646 ?
O3 C26 1.248(4) . ?
O3 Zn2 1.978(2) 3_546 ?
O4 C26 1.252(4) . ?
O4 Zn1 2.094(2) 3_546 ?
O5 C33 1.268(3) . ?
O6 C33 1.249(3) . ?
O7 C35 1.163(6) . ?
N1 C8 1.401(3) . ?
N1 C19 1.408(3) . ?
N1 C5 1.416(3) . ?
N2 C35 1.340(7) . ?
N2 C36 1.366(9) . ?
N2 C37 1.426(11) . ?
C1 C2 1.488(4) . ?
C2 C3 1.378(4) . ?
C2 C7 1.390(4) . ?
C3 C4 1.375(4) . ?
C4 C5 1.382(4) . ?
C5 C6 1.382(4) . ?
C6 C7 1.378(4) . ?
C8 C9 1.397(3) . ?
C8 C13 1.405(4) . ?
C9 C10 1.385(4) . ?
C10 C11 1.414(4) . ?
C10 C20 1.494(3) . ?
C11 C12 1.384(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.445(3) . ?
C14 C15 1.396(3) . ?
C14 C19 1.408(4) . ?
C15 C16 1.383(3) . ?
C16 C17 1.401(4) . ?
C17 C18 1.387(3) . ?
C17 C27 1.493(3) . ?
C18 C19 1.389(3) . ?
C20 C21 1.387(4) . ?
C20 C25 1.396(4) . ?
C21 C22 1.385(4) . ?
C22 C23 1.397(4) . ?
C23 C24 1.354(4) . ?
C23 C26 1.499(3) . ?
C24 C25 1.393(3) . ?
C27 C32 1.388(4) . ?
C27 C28 1.394(4) . ?
C28 C29 1.390(3) . ?
C29 C30 1.381(4) . ?
C30 C31 1.381(4) . ?
C30 C33 1.504(3) . ?
C31 C32 1.397(3) . ?
C34 C35 1.536(10) . ?

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
O6 Zn1 O6 180.000(1) 7_666 . ?
O6 Zn1 O2 89.45(13) 7_666 4_656 ?
O6 Zn1 O2 90.55(13) . 4_656 ?
O6 Zn1 O2 90.55(13) 7_666 6_565 ?
O6 Zn1 O2 89.45(13) . 6_565 ?
O2 Zn1 O2 180.00(19) 4_656 6_565 ?
O6 Zn1 O4 88.40(8) 7_666 5_767 ?
O6 Zn1 O4 91.60(9) . 5_767 ?
O2 Zn1 O4 87.59(16) 4_656 5_767 ?
O2 Zn1 O4 92.41(16) 6_565 5_767 ?
O6 Zn1 O4 91.60(9) 7_666 3_454 ?
O6 Zn1 O4 88.40(8) . 3_454 ?
O2 Zn1 O4 92.41(16) 4_656 3_454 ?
O2 Zn1 O4 87.59(16) 6_565 3_454 ?
O4 Zn1 O4 180.000(1) 5_767 3_454 ?
O5 Zn2 O3 130.12(11) . 3_454 ?
O5 Zn2 O1 117.99(10) . 4_656 ?
O3 Zn2 O1 105.20(11) 3_454 4_656 ?
O5 Zn2 O7 97.49(11) . . ?
O3 Zn2 O7 101.62(12) 3_454 . ?
O1 Zn2 O7 96.22(12) 4_656 . ?
C1 O1 Zn2 109.2(2) . 4_646 ?
C1 O2 Zn1 163.6(4) . 4_646 ?
C26 O3 Zn2 111.0(2) . 3_546 ?
C26 O4 Zn1 135.0(3) . 3_546 ?
C33 O5 Zn2 129.41(16) . . ?
C33 O6 Zn1 139.4(2) . . ?
C35 O7 Zn2 136.7(4) . . ?
C8 N1 C19 107.8(2) . . ?
C8 N1 C5 126.3(2) . . ?
C19 N1 C5 125.7(2) . . ?
C35 N2 C36 118.4(6) . . ?
C35 N2 C37 128.7(8) . . ?
C36 N2 C37 112.7(7) . . ?
O2 C1 O1 120.0(3) . . ?
O2 C1 C2 119.9(3) . . ?
O1 C1 C2 120.0(3) . . ?
C3 C2 C7 118.6(3) . . ?
C3 C2 C1 120.7(3) . . ?
C7 C2 C1 120.7(3) . . ?
C4 C3 C2 121.0(3) . . ?
C3 C4 C5 120.3(3) . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 N1 119.8(3) . . ?
C6 C5 N1 120.7(2) . . ?
C7 C6 C5 120.0(2) . . ?
C6 C7 C2 120.7(3) . . ?
C9 C8 N1 128.7(2) . . ?
C9 C8 C13 121.9(2) . . ?
N1 C8 C13 109.4(2) . . ?
C10 C9 C8 118.5(2) . . ?
C9 C10 C11 119.7(2) . . ?
C9 C10 C20 119.7(2) . . ?
C11 C10 C20 120.5(2) . . ?
C12 C11 C10 121.3(2) . . ?
C11 C12 C13 119.4(2) . . ?
C12 C13 C8 119.1(2) . . ?
C12 C13 C14 134.1(2) . . ?
C8 C13 C14 106.7(2) . . ?
C15 C14 C19 118.9(2) . . ?
C15 C14 C13 133.8(2) . . ?
C19 C14 C13 107.4(2) . . ?
C16 C15 C14 118.8(2) . . ?
C15 C16 C17 122.0(2) . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 C27 120.6(2) . . ?
C16 C17 C27 119.6(2) . . ?
C17 C18 C19 118.2(2) . . ?
C18 C19 C14 122.3(2) . . ?
C18 C19 N1 129.0(2) . . ?
C14 C19 N1 108.6(2) . . ?
C21 C20 C25 117.9(2) . . ?
C21 C20 C10 121.0(2) . . ?
C25 C20 C10 121.1(3) . . ?
C22 C21 C20 121.0(3) . . ?
C21 C22 C23 120.4(3) . . ?
C24 C23 C22 118.8(2) . . ?
C24 C23 C26 120.9(3) . . ?
C22 C23 C26 120.2(3) . . ?
C23 C24 C25 121.5(3) . . ?
C24 C25 C20 120.4(3) . . ?
O3 C26 O4 122.4(3) . . ?
O3 C26 C23 118.8(3) . . ?
O4 C26 C23 118.7(3) . . ?
C32 C27 C28 118.3(2) . . ?
C32 C27 C17 121.5(2) . . ?
C28 C27 C17 120.2(2) . . ?
C29 C28 C27 120.6(3) . . ?
C30 C29 C28 120.6(2) . . ?
C31 C30 C29 119.4(2) . . ?
C31 C30 C33 121.1(2) . . ?
C29 C30 C33 119.4(2) . . ?
C30 C31 C32 120.1(3) . . ?
C27 C32 C31 120.9(2) . . ?
O6 C33 O5 127.1(2) . . ?
O6 C33 C30 116.2(2) . . ?
O5 C33 C30 116.7(2) . . ?
O7 C35 N2 122.5(6) . . ?
O7 C35 C34 114.9(6) . . ?
N2 C35 C34 122.5(7) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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 1527987'
_audit_update_record             
;
2017-01-17 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H47 Cd1.50 N4 O10'
_chemical_formula_weight         972.47

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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.151(4)
_cell_length_b                   14.724(5)
_cell_length_c                   15.569(5)
_cell_angle_alpha                63.180(12)
_cell_angle_beta                 71.118(14)
_cell_angle_gamma                79.302(17)
_cell_volume                     2156.1(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7140
_cell_measurement_theta_min      2.1084
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             994
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8972
_exptl_absorpt_correction_T_max  1.0000
_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_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25631
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         27.52
_reflns_number_total             9760
_reflns_number_gt                8540
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0902P)²+1.2404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9760
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1379
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -1.0000 0.0000 1.5000 0.01975(10) Uani 1 2 d S . .
Cd2 Cd -0.076494(19) 0.728272(16) 0.566051(16) 0.02092(9) Uani 1 1 d . . .
O1 O -0.1182(3) 0.55824(19) 0.6610(2) 0.0379(7) Uani 1 1 d . . .
O2 O 0.0252(2) 0.61566(18) 0.6911(2) 0.0325(6) Uani 1 1 d . . .
O3 O 0.8919(2) 0.28374(18) 0.55581(19) 0.0299(6) Uani 1 1 d . . .
O4 O 0.9378(2) 0.13943(17) 0.54111(17) 0.0255(5) Uani 1 1 d . . .
O5 O -0.7767(2) 0.20004(19) 1.35063(19) 0.0302(6) Uani 1 1 d . . .
O6 O -0.7960(2) 0.03743(19) 1.46523(17) 0.0272(5) Uani 1 1 d . . .
O7 O -1.0049(3) -0.1028(2) 1.65918(19) 0.0360(6) Uani 1 1 d . . .
O8 O -0.2269(3) 0.7407(2) 0.4907(2) 0.0402(7) Uani 1 1 d . . .
N1 N -0.9857(4) -0.2364(3) 1.7991(2) 0.0449(9) Uani 1 1 d . . .
N2 N 0.0616(2) 0.1387(2) 0.97791(19) 0.0204(5) Uani 1 1 d . . .
N3 N -0.3575(4) 0.6683(3) 0.4576(3) 0.0525(10) Uani 1 1 d . . .
C1 C -0.0374(3) 0.5451(3) 0.7081(2) 0.0254(7) Uani 1 1 d . . .
C2 C -0.0151(3) 0.4394(2) 0.7827(2) 0.0244(7) Uani 1 1 d . . .
C2CA C -0.2413(4) 0.6887(3) 0.4516(3) 0.0400(9) Uani 1 1 d . . .
C3 C -0.0983(3) 0.3636(3) 0.8158(3) 0.0264(7) Uani 1 1 d . . .
H3 H -0.1709 0.3794 0.7937 0.032 Uiso 1 1 calc R . .
C4 C -0.0745(3) 0.2647(3) 0.8812(3) 0.0241(7) Uani 1 1 d . . .
H4 H -0.1316 0.2148 0.9036 0.029 Uiso 1 1 calc R . .
C5 C 0.0346(3) 0.2402(2) 0.9134(2) 0.0208(6) Uani 1 1 d . . .
C6 C 0.1181(3) 0.3165(2) 0.8821(2) 0.0225(7) Uani 1 1 d . . .
H6 H 0.1903 0.3009 0.9046 0.027 Uiso 1 1 calc R . .
C7 C 0.0925(3) 0.4157(3) 0.8174(2) 0.0236(7) Uani 1 1 d . . .
H7 H 0.1473 0.4665 0.7971 0.028 Uiso 1 1 calc R . .
C8 C -0.0180(3) 0.0804(2) 1.0719(2) 0.0187(6) Uani 1 1 d . . .
C9 C -0.1431(3) 0.1022(2) 1.1163(2) 0.0201(6) Uani 1 1 d . . .
H9 H -0.1871 0.1608 1.0821 0.024 Uiso 1 1 calc R . .
C10 C -0.2010(3) 0.0342(2) 1.2136(2) 0.0196(6) Uani 1 1 d . . .
C11 C -0.1318(3) -0.0540(3) 1.2625(2) 0.0237(7) Uani 1 1 d . . .
H11 H -0.1702 -0.0989 1.3275 0.028 Uiso 1 1 calc R . .
C12 C -0.0079(3) -0.0761(3) 1.2169(2) 0.0221(7) Uani 1 1 d . . .
H12 H 0.0356 -0.1353 1.2505 0.027 Uiso 1 1 calc R . .
C13 C 0.0503(3) -0.0084(2) 1.1198(2) 0.0189(6) Uani 1 1 d . . .
C14 C 0.1761(3) -0.0052(2) 1.0527(2) 0.0175(6) Uani 1 1 d . . .
C15 C 0.2851(3) -0.0700(2) 1.0566(2) 0.0191(6) Uani 1 1 d . . .
H15 H 0.2848 -0.1314 1.1126 0.023 Uiso 1 1 calc R . .
C16 C 0.3933(3) -0.0426(2) 0.9769(2) 0.0203(6) Uani 1 1 d . . .
H16 H 0.4653 -0.0862 0.9798 0.024 Uiso 1 1 calc R . .
C17 C 0.3964(3) 0.0505(2) 0.8914(2) 0.0197(6) Uani 1 1 d . . .
C18 C 0.2868(3) 0.1142(2) 0.8858(2) 0.0204(6) Uani 1 1 d . . .
H18 H 0.2858 0.1743 0.8289 0.024 Uiso 1 1 calc R . .
C19 C 0.1794(3) 0.0865(2) 0.9667(2) 0.0185(6) Uani 1 1 d . . .
C20 C -0.3358(3) 0.0546(2) 1.2634(2) 0.0204(6) Uani 1 1 d . . .
C21 C -0.3977(3) 0.1485(3) 1.2224(3) 0.0345(9) Uani 1 1 d . . .
H21 H -0.3537 0.2000 1.1643 0.041 Uiso 1 1 calc R . .
C22 C -0.5253(3) 0.1670(3) 1.2668(3) 0.0335(9) Uani 1 1 d . . .
H22 H -0.5646 0.2306 1.2384 0.040 Uiso 1 1 calc R . .
C23 C -0.5930(3) 0.0913(3) 1.3525(2) 0.0217(6) Uani 1 1 d . . .
C24 C -0.5309(3) -0.0018(3) 1.3951(2) 0.0266(7) Uani 1 1 d . . .
H24 H -0.5748 -0.0527 1.4538 0.032 Uiso 1 1 calc R . .
C25 C -0.4038(3) -0.0203(3) 1.3515(2) 0.0275(7) Uani 1 1 d . . .
H25 H -0.3640 -0.0832 1.3815 0.033 Uiso 1 1 calc R . .
C26 C -0.7331(3) 0.1104(3) 1.3941(2) 0.0234(7) Uani 1 1 d . . .
C27 C 0.5163(3) 0.0841(2) 0.8112(2) 0.0200(6) Uani 1 1 d . . .
C28 C 0.6134(3) 0.0158(2) 0.7904(2) 0.0222(6) Uani 1 1 d . . .
H28 H 0.6026 -0.0539 0.8268 0.027 Uiso 1 1 calc R . .
C29 C 0.7263(3) 0.0501(2) 0.7162(2) 0.0220(6) Uani 1 1 d . . .
H29 H 0.7897 0.0034 0.7033 0.026 Uiso 1 1 calc R . .
C30 C 0.7442(3) 0.1537(2) 0.6616(2) 0.0201(6) Uani 1 1 d . . .
C31 C 0.6487(3) 0.2224(3) 0.6827(3) 0.0270(7) Uani 1 1 d . . .
H31 H 0.6604 0.2920 0.6471 0.032 Uiso 1 1 calc R . .
C32 C 0.5368(3) 0.1882(3) 0.7560(3) 0.0272(7) Uani 1 1 d . . .
H32 H 0.4740 0.2353 0.7689 0.033 Uiso 1 1 calc R . .
C33 C 0.8640(3) 0.1937(2) 0.5819(2) 0.0209(6) Uani 1 1 d . . .
C34 C -0.9379(4) -0.1766(3) 1.7035(3) 0.0359(9) Uani 1 1 d . . .
C35 C -0.8037(4) -0.1975(3) 1.6500(3) 0.0424(10) Uani 1 1 d . . .
H35A H -0.7817 -0.1452 1.5829 0.064 Uiso 1 1 calc R . .
H35B H -0.7975 -0.2625 1.6481 0.064 Uiso 1 1 calc R . .
H35C H -0.7465 -0.1980 1.6850 0.064 Uiso 1 1 calc R . .
C36 C -0.9174(7) -0.3241(4) 1.8585(4) 0.0662(17) Uani 1 1 d . . .
H36A H -0.8348 -0.3322 1.8171 0.099 Uiso 1 1 calc R . .
H36B H -0.9636 -0.3842 1.8847 0.099 Uiso 1 1 calc R . .
H36C H -0.9087 -0.3137 1.9127 0.099 Uiso 1 1 calc R . .
C37 C -1.1190(5) -0.2170(4) 1.8458(3) 0.0518(13) Uani 1 1 d . . .
H37A H -1.1279 -0.1542 1.8524 0.078 Uiso 1 1 calc R . .
H37B H -1.1461 -0.2718 1.9107 0.078 Uiso 1 1 calc R . .
H37C H -1.1703 -0.2124 1.8048 0.078 Uiso 1 1 calc R . .
C38 C -0.4704(5) 0.6981(5) 0.5233(4) 0.0726(18) Uani 1 1 d . . .
H38A H -0.5000 0.6393 0.5842 0.109 Uiso 1 1 calc R . .
H38B H -0.5362 0.7262 0.4898 0.109 Uiso 1 1 calc R . .
H38C H -0.4483 0.7482 0.5384 0.109 Uiso 1 1 calc R . .
C39 C -0.3742(5) 0.5984(4) 0.4171(5) 0.0664(16) Uani 1 1 d . . .
H39A H -0.3267 0.6214 0.3481 0.100 Uiso 1 1 calc R . .
H39B H -0.4625 0.5981 0.4228 0.100 Uiso 1 1 calc R . .
H39C H -0.3443 0.5307 0.4545 0.100 Uiso 1 1 calc R . .
C40 C -0.1300(4) 0.6502(4) 0.3902(4) 0.0533(12) Uani 1 1 d . . .
H40A H -0.1302 0.6849 0.3211 0.080 Uiso 1 1 calc R . .
H40B H -0.1353 0.5784 0.4127 0.080 Uiso 1 1 calc R . .
H40C H -0.0530 0.6628 0.3972 0.080 Uiso 1 1 calc R . .
O9 O 0.3403(5) 0.6248(4) -0.0230(4) 0.1008(17) Uani 1 1 d . . .
N4 N 0.4111(6) 0.5570(5) 0.1139(5) 0.0892(17) Uani 1 1 d . . .
C41 C 0.4555(9) 0.6602(7) 0.0837(9) 0.148(5) Uani 1 1 d . . .
H41A H 0.5460 0.6565 0.0710 0.222 Uiso 1 1 calc R . .
H41B H 0.4164 0.6817 0.1366 0.222 Uiso 1 1 calc R . .
H41C H 0.4323 0.7083 0.0242 0.222 Uiso 1 1 calc R . .
C42 C 0.4345(8) 0.4663(7) 0.2046(6) 0.110(3) Uani 1 1 d . . .
H42A H 0.3729 0.4167 0.2282 0.165 Uiso 1 1 calc R . .
H42B H 0.4274 0.4874 0.2562 0.165 Uiso 1 1 calc R . .
H42C H 0.5181 0.4369 0.1874 0.165 Uiso 1 1 calc R . .
C43 C 0.3557(6) 0.5488(5) 0.0537(5) 0.0722(17) Uani 1 1 d . . .
C44 C 0.3127(7) 0.4447(5) 0.0816(6) 0.099(3) Uani 1 1 d . . .
H44A H 0.2459 0.4249 0.1429 0.149 Uiso 1 1 calc R . .
H44B H 0.3828 0.3957 0.0901 0.149 Uiso 1 1 calc R . .
H44C H 0.2821 0.4477 0.0293 0.149 Uiso 1 1 calc R . .
O10 O 0.7567(3) 0.4495(3) 0.6086(3) 0.0587(9) Uani 1 1 d G . .
H10B H 0.7985 0.3951 0.5904 0.070 Uiso 1 1 d R . .
H10A H 0.8125 0.4720 0.6303 0.070 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O7 2.235(3) . ?
Cd1 O7 2.235(3) 2_358 ?
Cd1 O6 2.274(2) . ?
Cd1 O6 2.274(2) 2_358 ?
Cd1 O4 2.340(2) 1_356 ?
Cd1 O4 2.340(2) 2_557 ?
Cd2 O5 2.167(2) 2_467 ?
Cd2 O8 2.278(3) . ?
Cd2 O1 2.306(3) . ?
Cd2 O4 2.342(2) 2_666 ?
Cd2 O3 2.347(2) 2_666 ?
Cd2 O2 2.376(3) . ?
Cd2 C1 2.676(3) . ?
Cd2 C33 2.707(3) 2_666 ?
O1 C1 1.275(4) . ?
O2 C1 1.239(4) . ?
O3 C33 1.267(4) . ?
O3 Cd2 2.347(2) 2_666 ?
O4 C33 1.262(4) . ?
O4 Cd1 2.340(2) 1_754 ?
O4 Cd2 2.342(2) 2_666 ?
O5 C26 1.266(4) . ?
O5 Cd2 2.167(2) 2_467 ?
O6 C26 1.256(4) . ?
O7 C34 1.253(5) . ?
O8 C2CA 1.229(5) . ?
N1 C34 1.324(5) . ?
N1 C36 1.454(6) . ?
N1 C37 1.467(7) . ?
N2 C19 1.394(4) . ?
N2 C8 1.405(3) . ?
N2 C5 1.417(4) . ?
N3 C2CA 1.349(5) . ?
N3 C38 1.480(7) . ?
N3 C39 1.491(7) . ?
C1 C2 1.498(5) . ?
C2 C3 1.388(5) . ?
C2 C7 1.395(5) . ?
C2CA C40 1.495(7) . ?
C3 C4 1.387(5) . ?
C4 C5 1.390(5) . ?
C5 C6 1.402(4) . ?
C6 C7 1.391(5) . ?
C8 C9 1.392(4) . ?
C8 C13 1.401(4) . ?
C9 C10 1.397(4) . ?
C10 C11 1.407(5) . ?
C10 C20 1.496(4) . ?
C11 C12 1.388(4) . ?
C12 C13 1.395(4) . ?
C13 C14 1.447(4) . ?
C14 C15 1.398(4) . ?
C14 C19 1.404(4) . ?
C15 C16 1.386(4) . ?
C16 C17 1.411(4) . ?
C17 C18 1.397(4) . ?
C17 C27 1.484(4) . ?
C18 C19 1.389(4) . ?
C20 C21 1.389(5) . ?
C20 C25 1.395(4) . ?
C21 C22 1.401(5) . ?
C22 C23 1.383(4) . ?
C23 C24 1.386(5) . ?
C23 C26 1.512(4) . ?
C24 C25 1.395(4) . ?
C27 C28 1.397(5) . ?
C27 C32 1.399(5) . ?
C28 C29 1.393(4) . ?
C29 C30 1.386(4) . ?
C30 C31 1.393(5) . ?
C30 C33 1.494(4) . ?
C31 C32 1.380(4) . ?
C33 Cd2 2.707(3) 2_666 ?
C34 C35 1.511(6) . ?
O9 C43 1.250(7) . ?
N4 C43 1.334(9) . ?
N4 C41 1.503(10) . ?
N4 C42 1.501(9) . ?
C43 C44 1.519(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Cd1 O7 180.000(1) . 2_358 ?
O7 Cd1 O6 91.40(9) . . ?
O7 Cd1 O6 88.60(9) 2_358 . ?
O7 Cd1 O6 88.60(9) . 2_358 ?
O7 Cd1 O6 91.40(9) 2_358 2_358 ?
O6 Cd1 O6 180.00(13) . 2_358 ?
O7 Cd1 O4 90.18(10) . 1_356 ?
O7 Cd1 O4 89.82(10) 2_358 1_356 ?
O6 Cd1 O4 87.28(9) . 1_356 ?
O6 Cd1 O4 92.72(9) 2_358 1_356 ?
O7 Cd1 O4 89.82(10) . 2_557 ?
O7 Cd1 O4 90.18(10) 2_358 2_557 ?
O6 Cd1 O4 92.72(9) . 2_557 ?
O6 Cd1 O4 87.28(9) 2_358 2_557 ?
O4 Cd1 O4 180.00(11) 1_356 2_557 ?
O5 Cd2 O8 84.21(11) 2_467 . ?
O5 Cd2 O1 101.93(10) 2_467 . ?
O8 Cd2 O1 88.11(10) . . ?
O5 Cd2 O4 101.95(9) 2_467 2_666 ?
O8 Cd2 O4 108.41(10) . 2_666 ?
O1 Cd2 O4 152.13(9) . 2_666 ?
O5 Cd2 O3 157.48(9) 2_467 2_666 ?
O8 Cd2 O3 100.21(10) . 2_666 ?
O1 Cd2 O3 100.28(10) . 2_666 ?
O4 Cd2 O3 55.63(8) 2_666 2_666 ?
O5 Cd2 O2 100.66(10) 2_467 . ?
O8 Cd2 O2 144.11(9) . . ?
O1 Cd2 O2 56.02(9) . . ?
O4 Cd2 O2 105.30(9) 2_666 . ?
O3 Cd2 O2 88.70(10) 2_666 . ?
O5 Cd2 C1 102.94(10) 2_467 . ?
O8 Cd2 C1 116.53(11) . . ?
O1 Cd2 C1 28.42(10) . . ?
O4 Cd2 C1 130.12(10) 2_666 . ?
O3 Cd2 C1 94.84(10) 2_666 . ?
O2 Cd2 C1 27.59(10) . . ?
O5 Cd2 C33 129.70(10) 2_467 2_666 ?
O8 Cd2 C33 106.83(10) . 2_666 ?
O1 Cd2 C33 126.76(10) . 2_666 ?
O4 Cd2 C33 27.76(9) 2_666 2_666 ?
O3 Cd2 C33 27.88(9) 2_666 2_666 ?
O2 Cd2 C33 97.24(10) . 2_666 ?
C1 Cd2 C33 113.89(10) . 2_666 ?
C1 O1 Cd2 92.1(2) . . ?
C1 O2 Cd2 89.8(2) . . ?
C33 O3 Cd2 92.08(19) . 2_666 ?
C33 O4 Cd1 156.4(2) . 1_754 ?
C33 O4 Cd2 92.42(18) . 2_666 ?
Cd1 O4 Cd2 110.37(9) 1_754 2_666 ?
C26 O5 Cd2 121.1(2) . 2_467 ?
C26 O6 Cd1 130.0(2) . . ?
C34 O7 Cd1 136.0(3) . . ?
C2CA O8 Cd2 130.6(3) . . ?
C34 N1 C36 124.3(5) . . ?
C34 N1 C37 117.6(4) . . ?
C36 N1 C37 118.0(4) . . ?
C19 N2 C8 108.2(2) . . ?
C19 N2 C5 125.3(2) . . ?
C8 N2 C5 125.7(3) . . ?
C2CA N3 C38 119.2(5) . . ?
C2CA N3 C39 121.5(5) . . ?
C38 N3 C39 118.2(4) . . ?
O2 C1 O1 122.1(3) . . ?
O2 C1 C2 120.2(3) . . ?
O1 C1 C2 117.7(3) . . ?
O2 C1 Cd2 62.62(19) . . ?
O1 C1 Cd2 59.45(17) . . ?
C2 C1 Cd2 175.9(3) . . ?
C3 C2 C7 119.3(3) . . ?
C3 C2 C1 120.9(3) . . ?
C7 C2 C1 119.7(3) . . ?
O8 C2CA N3 121.8(4) . . ?
O8 C2CA C40 121.1(4) . . ?
N3 C2CA C40 117.0(4) . . ?
C4 C3 C2 120.9(3) . . ?
C3 C4 C5 119.9(3) . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 N2 120.3(3) . . ?
C6 C5 N2 120.0(3) . . ?
C7 C6 C5 119.8(3) . . ?
C6 C7 C2 120.3(3) . . ?
C9 C8 C13 122.5(3) . . ?
C9 C8 N2 128.9(3) . . ?
C13 C8 N2 108.5(3) . . ?
C8 C9 C10 118.4(3) . . ?
C9 C10 C11 119.1(3) . . ?
C9 C10 C20 119.9(3) . . ?
C11 C10 C20 120.9(3) . . ?
C12 C11 C10 122.0(3) . . ?
C11 C12 C13 119.1(3) . . ?
C12 C13 C8 118.8(3) . . ?
C12 C13 C14 133.7(3) . . ?
C8 C13 C14 107.4(3) . . ?
C15 C14 C19 118.6(3) . . ?
C15 C14 C13 134.8(3) . . ?
C19 C14 C13 106.6(3) . . ?
C16 C15 C14 119.8(3) . . ?
C15 C16 C17 121.2(3) . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 C27 119.9(3) . . ?
C16 C17 C27 120.7(3) . . ?
C19 C18 C17 119.0(3) . . ?
C18 C19 N2 128.7(3) . . ?
C18 C19 C14 122.1(3) . . ?
N2 C19 C14 109.2(2) . . ?
C21 C20 C25 117.9(3) . . ?
C21 C20 C10 120.9(3) . . ?
C25 C20 C10 121.1(3) . . ?
C20 C21 C22 121.2(3) . . ?
C23 C22 C21 120.5(3) . . ?
C22 C23 C24 118.6(3) . . ?
C22 C23 C26 119.3(3) . . ?
C24 C23 C26 122.0(3) . . ?
C23 C24 C25 121.1(3) . . ?
C24 C25 C20 120.7(3) . . ?
O6 C26 O5 126.0(3) . . ?
O6 C26 C23 118.4(3) . . ?
O5 C26 C23 115.5(3) . . ?
C28 C27 C32 117.8(3) . . ?
C28 C27 C17 122.8(3) . . ?
C32 C27 C17 119.4(3) . . ?
C29 C28 C27 121.2(3) . . ?
C30 C29 C28 120.1(3) . . ?
C29 C30 C31 119.1(3) . . ?
C29 C30 C33 121.8(3) . . ?
C31 C30 C33 119.0(3) . . ?
C32 C31 C30 120.6(3) . . ?
C31 C32 C27 121.1(3) . . ?
O4 C33 O3 119.8(3) . . ?
O4 C33 C30 121.4(3) . . ?
O3 C33 C30 118.8(3) . . ?
O4 C33 Cd2 59.82(15) . 2_666 ?
O3 C33 Cd2 60.03(15) . 2_666 ?
C30 C33 Cd2 178.0(2) . 2_666 ?
O7 C34 N1 119.2(4) . . ?
O7 C34 C35 121.1(3) . . ?
N1 C34 C35 119.7(4) . . ?
C43 N4 C41 116.9(7) . . ?
C43 N4 C42 121.7(7) . . ?
C41 N4 C42 121.4(8) . . ?
O9 C43 N4 120.6(7) . . ?
O9 C43 C44 121.6(7) . . ?
N4 C43 C44 117.8(7) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.266
_refine_diff_density_min         -0.859
_refine_diff_density_rms         0.136
####################################################################### 
# 
# 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 1527984'
_audit_update_record             
;
2017-01-17 deposited with the CCDC.
2017-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C90 H98 N8 O22 Zn3'
_chemical_formula_weight         1839.87

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6832(5)
_cell_length_b                   15.5902(6)
_cell_length_c                   19.3560(3)
_cell_angle_alpha                83.727(5)
_cell_angle_beta                 81.479(5)
_cell_angle_gamma                87.507(6)
_cell_volume                     4354.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12930
_cell_measurement_theta_min      2.0031
_cell_measurement_theta_max      27.4855

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8580
_exptl_absorpt_correction_T_max  1.0000
_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_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44662
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         27.48
_reflns_number_total             19688
_reflns_number_gt                15052
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.1322P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19688
_refine_ls_number_parameters     1121
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.2252
_refine_ls_wR_factor_gt          0.2137
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.009
_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
Zn1 Zn -0.07190(3) 2.22397(3) -0.131191(19) 0.01886(12) Uani 1 1 d . . .
Zn2 Zn -0.55062(3) 1.75482(3) 0.42125(2) 0.02106(13) Uani 1 1 d . . .
Zn3 Zn -0.24656(3) 2.23012(3) -0.24156(2) 0.01940(12) Uani 1 1 d . . .
O1 O -0.5419(2) 1.88423(18) 0.44793(14) 0.0265(6) Uani 1 1 d . . .
O2 O -0.6017(2) 1.86359(18) 0.35441(14) 0.0308(7) Uani 1 1 d . . .
O3 O -1.13191(19) 2.30478(18) 0.73185(14) 0.0278(6) Uani 1 1 d . . .
O4 O -1.0055(2) 2.2566(2) 0.77685(14) 0.0343(7) Uani 1 1 d . . .
O5 O -0.28037(19) 2.26300(19) -0.14071(13) 0.0272(6) Uani 1 1 d . . .
O6 O -0.16902(18) 2.28586(18) -0.07709(13) 0.0242(6) Uani 1 1 d . . .
O7 O -0.1752(2) 2.11344(18) -0.21561(15) 0.0315(7) Uani 1 1 d . . .
O8 O -0.1056(2) 2.10367(19) -0.11979(14) 0.0314(7) Uani 1 1 d . . .
O9 O -0.4059(3) 1.7732(2) 0.33417(17) 0.0469(9) Uani 1 1 d . . .
O10 O -0.5218(2) 1.68678(18) 0.33723(13) 0.0276(6) Uani 1 1 d . . .
O11 O 0.3251(2) 1.7306(2) -0.52620(18) 0.0483(9) Uani 1 1 d . . .
O12 O 0.2744(3) 1.6223(3) -0.57405(16) 0.0525(10) Uani 1 1 d . . .
O13 O -0.3718(2) 2.16725(19) -0.22352(13) 0.0268(6) Uani 1 1 d . . .
H13 H -0.3678 2.1236 -0.1963 0.040 Uiso 1 1 calc R . .
O14 O -0.2166(2) 2.1892(2) -0.34569(14) 0.0314(7) Uani 1 1 d . . .
H14 H -0.1932 2.1405 -0.3435 0.047 Uiso 1 1 calc R . .
O15 O -0.3190(2) 2.33734(19) -0.28458(15) 0.0298(6) Uani 1 1 d . . .
H15 H -0.3650 2.3210 -0.2982 0.045 Uiso 1 1 calc R . .
O16 O 0.0345(2) 2.2236(3) -0.07676(18) 0.0478(9) Uani 1 1 d . . .
H16 H 0.0686 2.2632 -0.0937 0.072 Uiso 1 1 calc R . .
O17 O -0.4775(3) 1.6935(2) 0.49305(18) 0.0459(9) Uani 1 1 d . . .
N1 N -0.6338(2) 2.2759(2) 0.32726(14) 0.0204(6) Uani 1 1 d . . .
N2 N -0.1529(2) 1.7036(2) -0.13722(15) 0.0210(6) Uani 1 1 d . . .
N6 N -0.4894(4) 1.5922(4) 0.5845(3) 0.0722(15) Uani 1 1 d U . .
C0AA C -0.5743(3) 2.0675(2) 0.42433(18) 0.0202(7) Uani 1 1 d . . .
H0AA H -0.5561 2.0468 0.4672 0.024 Uiso 1 1 calc R . .
C1 C -0.5756(3) 1.9146(2) 0.39498(18) 0.0218(7) Uani 1 1 d . . .
C1AA C -0.7547(3) 2.3009(2) 0.43053(17) 0.0199(7) Uani 1 1 d . . .
H1AA H -0.7407 2.2507 0.4580 0.024 Uiso 1 1 calc R . .
C2 C -0.5879(3) 2.0094(2) 0.37694(18) 0.0200(7) Uani 1 1 d . . .
C3 C -0.6147(3) 2.0414(2) 0.31226(18) 0.0224(8) Uani 1 1 d . . .
H3 H -0.6240 2.0033 0.2803 0.027 Uiso 1 1 calc R . .
C4 C -0.6273(3) 2.1286(2) 0.29578(18) 0.0215(7) Uani 1 1 d . . .
H4 H -0.6440 2.1492 0.2524 0.026 Uiso 1 1 calc R . .
C5 C -0.6152(2) 2.1865(2) 0.34353(17) 0.0169(7) Uani 1 1 d . . .
C6 C -0.5879(3) 2.1557(2) 0.40805(18) 0.0204(7) Uani 1 1 d . . .
H6 H -0.5788 2.1940 0.4399 0.024 Uiso 1 1 calc R . .
C8 C -0.6087(2) 2.3221(2) 0.26104(17) 0.0172(7) Uani 1 1 d . . .
C9 C -0.5406(2) 2.3016(2) 0.20682(17) 0.0186(7) Uani 1 1 d . . .
H9 H -0.5042 2.2515 0.2109 0.022 Uiso 1 1 calc R . .
C10 C -0.5291(2) 2.3597(2) 0.14593(17) 0.0177(7) Uani 1 1 d . . .
C11 C -0.5835(2) 2.4354(2) 0.14111(18) 0.0196(7) Uani 1 1 d . . .
H11 H -0.5755 2.4723 0.0997 0.024 Uiso 1 1 calc R . .
C12 C -0.6488(3) 2.4571(2) 0.19594(18) 0.0208(7) Uani 1 1 d . . .
H12 H -0.6824 2.5090 0.1926 0.025 Uiso 1 1 calc R . .
C13 C -0.6628(2) 2.3992(2) 0.25650(17) 0.0167(7) Uani 1 1 d . . .
C14 C -0.7250(2) 2.3993(2) 0.32232(17) 0.0167(7) Uani 1 1 d . . .
C15 C -0.7951(2) 2.4560(2) 0.34770(18) 0.0197(7) Uani 1 1 d . . .
H15A H -0.8078 2.5075 0.3213 0.024 Uiso 1 1 calc R . .
C16 C -0.8449(2) 2.4340(2) 0.41264(18) 0.0206(7) Uani 1 1 d . . .
H16A H -0.8928 2.4708 0.4294 0.025 Uiso 1 1 calc R . .
C17 C -0.8261(3) 2.3583(2) 0.45420(17) 0.0197(7) Uani 1 1 d . . .
C19 C -0.7057(2) 2.3228(2) 0.36405(17) 0.0175(7) Uani 1 1 d . . .
C20 C -0.4580(2) 2.3399(2) 0.08667(17) 0.0172(7) Uani 1 1 d . . .
C21 C -0.3717(3) 2.3052(3) 0.09825(17) 0.0216(7) Uani 1 1 d . . .
H21 H -0.3590 2.2933 0.1440 0.026 Uiso 1 1 calc R . .
C22 C -0.3041(2) 2.2880(2) 0.04228(17) 0.0197(7) Uani 1 1 d . . .
H22 H -0.2460 2.2671 0.0507 0.024 Uiso 1 1 calc R . .
C23 C -0.3245(2) 2.3026(2) -0.02659(17) 0.0174(7) Uani 1 1 d . . .
C24 C -0.4113(3) 2.3351(2) -0.03857(17) 0.0211(7) Uani 1 1 d . . .
H24 H -0.4256 2.3426 -0.0841 0.025 Uiso 1 1 calc R . .
C25 C -0.4762(3) 2.3564(3) 0.01648(18) 0.0214(7) Uani 1 1 d . . .
H25 H -0.5323 2.3817 0.0075 0.026 Uiso 1 1 calc R . .
C26 C -0.2529(3) 2.2820(2) -0.08669(17) 0.0188(7) Uani 1 1 d . . .
C27 C -0.8815(3) 2.3384(2) 0.52483(18) 0.0212(7) Uani 1 1 d . . .
C28 C -0.8395(3) 2.3068(3) 0.58351(19) 0.0257(8) Uani 1 1 d . . .
H28 H -0.7762 2.2964 0.5787 0.031 Uiso 1 1 calc R . .
C29 C -0.8933(3) 2.2910(3) 0.64890(19) 0.0266(8) Uani 1 1 d . . .
H29 H -0.8654 2.2707 0.6879 0.032 Uiso 1 1 calc R . .
C30 C -0.9890(3) 2.3055(2) 0.65649(18) 0.0216(7) Uani 1 1 d . . .
C31 C -1.0302(3) 2.3367(3) 0.5981(2) 0.0245(8) Uani 1 1 d . . .
H31 H -1.0935 2.3470 0.6029 0.029 Uiso 1 1 calc R . .
C32 C -0.9770(3) 2.3525(3) 0.53308(18) 0.0232(8) Uani 1 1 d . . .
H32 H -1.0052 2.3727 0.4943 0.028 Uiso 1 1 calc R . .
C33 C -1.0471(3) 2.2876(3) 0.72621(19) 0.0248(8) Uani 1 1 d . . .
C34 C -0.1427(3) 2.0713(3) -0.16587(19) 0.0235(8) Uani 1 1 d . . .
C35 C -0.1450(3) 1.9748(2) -0.15918(18) 0.0217(7) Uani 1 1 d . . .
C36 C -0.1217(3) 1.9270(3) -0.09894(18) 0.0241(8) Uani 1 1 d . . .
H36 H -0.1046 1.9552 -0.0632 0.029 Uiso 1 1 calc R . .
C37 C -0.1238(3) 1.8377(3) -0.09178(18) 0.0234(8) Uani 1 1 d . . .
H37 H -0.1090 1.8064 -0.0510 0.028 Uiso 1 1 calc R . .
C38 C -0.1479(2) 1.7948(2) -0.14548(18) 0.0193(7) Uani 1 1 d . . .
C39 C -0.1702(3) 1.8419(3) -0.20660(19) 0.0233(8) Uani 1 1 d . . .
H39 H -0.1858 1.8132 -0.2427 0.028 Uiso 1 1 calc R . .
C40 C -0.1692(3) 1.9315(3) -0.21360(19) 0.0241(8) Uani 1 1 d . . .
H40 H -0.1845 1.9629 -0.2542 0.029 Uiso 1 1 calc R . .
C41 C -0.1080(2) 1.6476(2) -0.18376(17) 0.0182(7) Uani 1 1 d . . .
C42 C -0.0468(3) 1.6670(2) -0.24511(17) 0.0195(7) Uani 1 1 d . . .
H42 H -0.0351 1.7240 -0.2627 0.023 Uiso 1 1 calc R . .
C43 C -0.0034(3) 1.5986(2) -0.27970(17) 0.0193(7) Uani 1 1 d . . .
C44 C -0.0258(3) 1.5127(3) -0.25307(19) 0.0245(8) Uani 1 1 d . . .
H44 H 0.0019 1.4674 -0.2768 0.029 Uiso 1 1 calc R . .
C45 C -0.0883(3) 1.4942(3) -0.19224(18) 0.0234(8) Uani 1 1 d . . .
H45 H -0.1029 1.4374 -0.1759 0.028 Uiso 1 1 calc R . .
C46 C -0.1288(2) 1.5621(2) -0.15620(17) 0.0185(7) Uani 1 1 d . . .
C47 C -0.1874(2) 1.5669(2) -0.09070(17) 0.0180(7) Uani 1 1 d . . .
C48 C -0.2291(3) 1.5050(2) -0.03888(18) 0.0213(7) Uani 1 1 d . . .
H48 H -0.2236 1.4467 -0.0453 0.026 Uiso 1 1 calc R . .
C49 C -0.2789(3) 1.5323(3) 0.02229(18) 0.0219(7) Uani 1 1 d . . .
H49 H -0.3074 1.4913 0.0563 0.026 Uiso 1 1 calc R . .
C50 C -0.2871(2) 1.6193(2) 0.03410(17) 0.0195(7) Uani 1 1 d . . .
C51 C -0.2473(3) 1.6815(3) -0.01855(18) 0.0224(7) Uani 1 1 d . . .
H51 H -0.2535 1.7399 -0.0123 0.027 Uiso 1 1 calc R . .
C52 C -0.1990(2) 1.6549(2) -0.07947(17) 0.0177(7) Uani 1 1 d . . .
C53 C 0.0683(3) 1.6153(2) -0.34172(18) 0.0204(7) Uani 1 1 d . . .
C54 C 0.1126(3) 1.6946(3) -0.3565(2) 0.0343(10) Uani 1 1 d . . .
H54 H 0.0973 1.7371 -0.3262 0.041 Uiso 1 1 calc R . .
C55 C 0.1782(3) 1.7114(3) -0.4147(2) 0.0328(9) Uani 1 1 d . . .
H55 H 0.2053 1.7650 -0.4232 0.039 Uiso 1 1 calc R . .
C56 C 0.2044(3) 1.6493(3) -0.46087(18) 0.0211(7) Uani 1 1 d . . .
C57 C 0.1628(3) 1.5695(2) -0.44567(18) 0.0230(8) Uani 1 1 d . . .
H57 H 0.1797 1.5266 -0.4753 0.028 Uiso 1 1 calc R . .
C58 C 0.0969(3) 1.5526(2) -0.38750(19) 0.0225(8) Uani 1 1 d . . .
H58 H 0.0709 1.4985 -0.3785 0.027 Uiso 1 1 calc R . .
C59 C 0.2732(3) 1.6667(3) -0.52527(19) 0.0239(8) Uani 1 1 d . . .
C60 C -0.3323(3) 1.6465(3) 0.10254(18) 0.0226(8) Uani 1 1 d . . .
C61 C -0.4058(3) 1.6020(3) 0.14227(18) 0.0225(7) Uani 1 1 d . . .
H61 H -0.4291 1.5553 0.1252 0.027 Uiso 1 1 calc R . .
C62 C -0.4449(3) 1.6269(3) 0.20763(19) 0.0238(8) Uani 1 1 d . . .
H62 H -0.4954 1.5981 0.2328 0.029 Uiso 1 1 calc R . .
C63 C -0.4088(3) 1.6945(3) 0.2353(2) 0.0298(9) Uani 1 1 d . . .
C64 C -0.3354(4) 1.7397(3) 0.1960(2) 0.0406(12) Uani 1 1 d . . .
H64 H -0.3115 1.7856 0.2138 0.049 Uiso 1 1 calc R . .
C65 C -0.2981(3) 1.7164(3) 0.1303(2) 0.0363(10) Uani 1 1 d . . .
H65 H -0.2497 1.7474 0.1042 0.044 Uiso 1 1 calc R . .
C66 C -0.4465(3) 1.7199(3) 0.3068(2) 0.0325(9) Uani 1 1 d . . .
C67 C -0.4646(4) 1.6268(4) 0.5282(3) 0.0616(15) Uani 1 1 d DU . .
C68 C -0.3849(4) 1.5614(5) 0.4971(5) 0.087(3) Uani 1 1 d D . .
H68A H -0.4124 1.5142 0.4807 0.130 Uiso 1 1 calc R . .
H68B H -0.3491 1.5398 0.5332 0.130 Uiso 1 1 calc R . .
H68C H -0.3457 1.5914 0.4587 0.130 Uiso 1 1 calc R . .
C69 C -0.4783(5) 1.5177(4) 0.6299(3) 0.0615(18) Uani 1 1 d . . .
H69A H -0.4376 1.4774 0.6057 0.092 Uiso 1 1 calc R . .
H69B H -0.5371 1.4922 0.6455 0.092 Uiso 1 1 calc R . .
H69C H -0.4526 1.5324 0.6697 0.092 Uiso 1 1 calc R . .
C70 C -0.5732(6) 1.6617(6) 0.6147(5) 0.096(2) Uani 1 1 d U . .
H70A H -0.6305 1.6324 0.6262 0.144 Uiso 1 1 calc R . .
H70B H -0.5791 1.7088 0.5792 0.144 Uiso 1 1 calc R . .
H70C H -0.5579 1.6835 0.6559 0.144 Uiso 1 1 calc R . .
O20 O -0.4024(3) 2.0190(2) -0.13831(17) 0.0464(9) Uani 1 1 d . . .
N4 N -0.4006(3) 1.9242(3) -0.0436(2) 0.0554(13) Uani 1 1 d . . .
C83 C -0.3539(4) 2.0693(4) -0.0339(3) 0.0565(15) Uani 1 1 d . . .
H83A H -0.2920 2.0548 -0.0254 0.085 Uiso 1 1 calc R . .
H83B H -0.3934 2.0707 0.0102 0.085 Uiso 1 1 calc R . .
H83C H -0.3553 2.1250 -0.0604 0.085 Uiso 1 1 calc R . .
C84 C -0.3883(4) 1.9991(4) -0.0767(3) 0.0565(16) Uani 1 1 d . . .
C85 C -0.3799(5) 1.9009(5) 0.0281(3) 0.073(2) Uani 1 1 d . . .
H85A H -0.3965 1.8422 0.0433 0.110 Uiso 1 1 calc R . .
H85B H -0.4145 1.9384 0.0592 0.110 Uiso 1 1 calc R . .
H85C H -0.3153 1.9068 0.0289 0.110 Uiso 1 1 calc R . .
C86 C -0.4254(4) 1.8587(4) -0.0851(3) 0.0535(14) Uani 1 1 d . . .
H86A H -0.4626 1.8848 -0.1190 0.080 Uiso 1 1 calc R . .
H86B H -0.4596 1.8147 -0.0547 0.080 Uiso 1 1 calc R . .
H86C H -0.3705 1.8333 -0.1089 0.080 Uiso 1 1 calc R . .
O19 O -0.1244(4) 1.9266(4) 0.0846(3) 0.0913(18) Uani 1 1 d . . .
N3 N -0.1174(5) 2.0560(5) 0.1241(4) 0.088(2) Uani 1 1 d . . .
C79 C -0.1156(6) 2.1070(7) 0.1872(5) 0.117(4) Uani 1 1 d . . .
H79A H -0.1744 2.1353 0.1986 0.176 Uiso 1 1 calc R . .
H79B H -0.0687 2.1493 0.1758 0.176 Uiso 1 1 calc R . .
H79C H -0.1025 2.0682 0.2268 0.176 Uiso 1 1 calc R . .
C80 C -0.1177(7) 2.0952(6) 0.0545(4) 0.101(3) Uani 1 1 d . . .
H80A H -0.0598 2.0833 0.0266 0.152 Uiso 1 1 calc R . .
H80B H -0.1270 2.1565 0.0550 0.152 Uiso 1 1 calc R . .
H80C H -0.1666 2.0724 0.0347 0.152 Uiso 1 1 calc R . .
C81 C -0.1214(5) 1.9732(6) 0.1344(5) 0.076(2) Uani 1 1 d . . .
C82 C -0.1197(5) 1.9309(7) 0.2098(5) 0.114(4) Uani 1 1 d . . .
H82A H -0.1742 1.9482 0.2394 0.170 Uiso 1 1 calc R . .
H82B H -0.0663 1.9488 0.2271 0.170 Uiso 1 1 calc R . .
H82C H -0.1175 1.8692 0.2100 0.170 Uiso 1 1 calc R . .
O22 O -0.3720(5) 2.1371(4) 0.2271(4) 0.122(3) Uani 1 1 d . . .
N5 N -0.3385(4) 2.0478(3) 0.3165(3) 0.0640(14) Uani 1 1 d D . .
C75 C -0.3187(7) 2.1209(6) 0.3527(5) 0.108(3) Uani 1 1 d D . .
H75A H -0.2545 2.1192 0.3575 0.162 Uiso 1 1 calc R . .
H75B H -0.3551 2.1176 0.3983 0.162 Uiso 1 1 calc R . .
H75C H -0.3336 2.1738 0.3259 0.162 Uiso 1 1 calc R . .
C76 C -0.3283(5) 1.9621(4) 0.3557(3) 0.0700(19) Uani 1 1 d D . .
H76A H -0.2910 1.9248 0.3260 0.084 Uiso 1 1 calc R . .
H76B H -0.3880 1.9379 0.3704 0.084 Uiso 1 1 calc R . .
H76C H -0.2994 1.9678 0.3963 0.084 Uiso 1 1 calc R . .
C77 C -0.3937(5) 1.9843(5) 0.2243(4) 0.083(2) Uani 1 1 d D . .
H77A H -0.3435 1.9658 0.1911 0.125 Uiso 1 1 calc R . .
H77B H -0.4471 1.9970 0.2013 0.125 Uiso 1 1 calc R . .
H77C H -0.4072 1.9393 0.2620 0.125 Uiso 1 1 calc R . .
C78 C -0.3689(4) 2.0604(5) 0.2518(3) 0.0661(18) Uani 1 1 d D . .
O18 O -0.8657(7) 1.9747(5) 0.3804(3) 0.151(3) Uani 1 1 d . . .
N7 N -0.9008(6) 2.0729(5) 0.4545(4) 0.109(2) Uani 1 1 d DU . .
C71 C -0.8222(9) 1.9417(8) 0.4905(6) 0.145(4) Uani 1 1 d DU . .
H71A H -0.7562 1.9433 0.4803 0.217 Uiso 1 1 calc R . .
H71B H -0.8413 1.8833 0.4918 0.217 Uiso 1 1 calc R . .
H71C H -0.8423 1.9627 0.5352 0.217 Uiso 1 1 calc R . .
C72 C -0.8610(5) 1.9935(4) 0.4384(3) 0.0652(17) Uani 1 1 d D . .
C73 C -0.9025(9) 2.1024(8) 0.5265(5) 0.151(5) Uani 1 1 d DU . .
H73A H -0.9328 2.0605 0.5614 0.226 Uiso 1 1 calc R . .
H73B H -0.9353 2.1569 0.5286 0.226 Uiso 1 1 calc R . .
H73C H -0.8406 2.1087 0.5351 0.226 Uiso 1 1 calc R . .
C74 C -0.9335(6) 2.1370(5) 0.4051(4) 0.090(3) Uani 1 1 d D . .
H74A H -0.8820 2.1634 0.3751 0.135 Uiso 1 1 calc R . .
H74B H -0.9695 2.1801 0.4296 0.135 Uiso 1 1 calc R . .
H74C H -0.9709 2.1105 0.3771 0.135 Uiso 1 1 calc R . .
O21 O 0.1160(5) 1.3581(5) -0.1525(4) 0.124(3) Uani 1 1 d . . .
N8 N 0.1616(6) 1.4990(6) -0.1690(5) 0.122(3) Uani 1 1 d DU . .
C87 C 0.1425(8) 1.5856(8) -0.1420(7) 0.162(5) Uani 1 1 d DU . .
H87A H 0.1578 1.5831 -0.0953 0.243 Uiso 1 1 calc R . .
H87B H 0.0784 1.6011 -0.1414 0.243 Uiso 1 1 calc R . .
H87C H 0.1792 1.6281 -0.1722 0.243 Uiso 1 1 calc R . .
C88 C 0.2204(8) 1.4797(8) -0.2354(6) 0.145(5) Uani 1 1 d DU . .
H88A H 0.2297 1.4183 -0.2354 0.218 Uiso 1 1 calc R . .
H88B H 0.2788 1.5063 -0.2388 0.218 Uiso 1 1 calc R . .
H88C H 0.1905 1.5019 -0.2747 0.218 Uiso 1 1 calc R . .
C89 C 0.1089(6) 1.4286(6) -0.1291(5) 0.087(2) Uani 1 1 d DU . .
C90 C 0.0540(7) 1.4490(8) -0.0678(5) 0.132(4) Uani 1 1 d DU . .
H90A H 0.0021 1.4843 -0.0795 0.159 Uiso 1 1 calc R . .
H90B H 0.0894 1.4799 -0.0412 0.159 Uiso 1 1 calc R . .
H90C H 0.0326 1.3968 -0.0403 0.159 Uiso 1 1 calc R . .


_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
Zn1 O4 1.926(3) 1_654 ?
Zn1 O6 1.929(3) . ?
Zn1 O8 1.941(3) . ?
Zn1 O16 2.009(3) . ?
Zn2 O11 1.983(3) 1_456 ?
Zn2 O17 2.016(3) . ?
Zn2 O10 2.021(3) . ?
Zn2 O1 2.150(3) . ?
Zn2 O2 2.193(3) . ?
Zn2 C1 2.509(4) . ?
Zn2 C66 2.594(4) . ?
Zn3 O5 2.056(3) . ?
Zn3 O3 2.058(3) 1_654 ?
Zn3 O13 2.087(3) . ?
Zn3 O15 2.103(3) . ?
Zn3 O7 2.109(3) . ?
Zn3 O14 2.158(3) . ?
O1 C1 1.243(4) . ?
O2 C1 1.283(5) . ?
O3 C33 1.254(5) . ?
O3 Zn3 2.058(3) 1_456 ?
O4 C33 1.271(5) . ?
O4 Zn1 1.926(3) 1_456 ?
O5 C26 1.244(4) . ?
O6 C26 1.277(4) . ?
O7 C34 1.247(5) . ?
O8 C34 1.270(5) . ?
O9 C66 1.249(6) . ?
O10 C66 1.276(5) . ?
O11 C59 1.277(5) . ?
O11 Zn2 1.983(3) 1_654 ?
O12 C59 1.228(5) . ?
O17 C67 1.203(7) . ?
N1 C8 1.406(4) . ?
N1 C19 1.407(4) . ?
N1 C5 1.419(5) . ?
N2 C52 1.386(4) . ?
N2 C41 1.398(5) . ?
N2 C38 1.417(5) . ?
N6 C67 1.176(8) . ?
N6 C69 1.395(7) . ?
N6 C70 1.686(11) . ?
C0AA C6 1.390(5) . ?
C0AA C2 1.397(5) . ?
C1 C2 1.490(5) . ?
C1AA C19 1.393(5) . ?
C1AA C17 1.407(5) . ?
C2 C3 1.401(5) . ?
C3 C4 1.373(5) . ?
C4 C5 1.396(5) . ?
C5 C6 1.397(5) . ?
C8 C9 1.392(5) . ?
C8 C13 1.414(5) . ?
C9 C10 1.399(4) . ?
C10 C11 1.399(5) . ?
C10 C20 1.482(5) . ?
C11 C12 1.381(5) . ?
C12 C13 1.395(5) . ?
C13 C14 1.453(4) . ?
C14 C15 1.396(5) . ?
C14 C19 1.409(5) . ?
C15 C16 1.374(5) . ?
C16 C17 1.395(5) . ?
C17 C27 1.492(5) . ?
C20 C21 1.395(5) . ?
C20 C25 1.417(4) . ?
C21 C22 1.397(5) . ?
C22 C23 1.402(4) . ?
C23 C24 1.393(5) . ?
C23 C26 1.501(5) . ?
C24 C25 1.379(5) . ?
C27 C32 1.398(5) . ?
C27 C28 1.404(5) . ?
C28 C29 1.392(5) . ?
C29 C30 1.402(5) . ?
C30 C31 1.391(5) . ?
C30 C33 1.492(5) . ?
C31 C32 1.383(5) . ?
C34 C35 1.498(5) . ?
C35 C36 1.392(5) . ?
C35 C40 1.406(5) . ?
C36 C37 1.385(5) . ?
C37 C38 1.391(5) . ?
C38 C39 1.397(5) . ?
C39 C40 1.390(5) . ?
C41 C42 1.392(5) . ?
C41 C46 1.409(5) . ?
C42 C43 1.401(5) . ?
C43 C44 1.415(5) . ?
C43 C53 1.483(5) . ?
C44 C45 1.393(5) . ?
C45 C46 1.394(5) . ?
C46 C47 1.430(5) . ?
C47 C48 1.404(5) . ?
C47 C52 1.411(5) . ?
C48 C49 1.394(5) . ?
C49 C50 1.397(5) . ?
C50 C51 1.406(5) . ?
C50 C60 1.488(5) . ?
C51 C52 1.378(5) . ?
C53 C58 1.400(5) . ?
C53 C54 1.404(5) . ?
C54 C55 1.378(6) . ?
C55 C56 1.392(5) . ?
C56 C57 1.393(5) . ?
C56 C59 1.491(5) . ?
C57 C58 1.381(5) . ?
C60 C61 1.393(5) . ?
C60 C65 1.408(6) . ?
C61 C62 1.397(5) . ?
C62 C63 1.390(6) . ?
C63 C64 1.393(6) . ?
C63 C66 1.502(5) . ?
C64 C65 1.388(6) . ?
C67 C68 1.610(7) . ?
O20 C84 1.244(6) . ?
N4 C84 1.276(7) . ?
N4 C86 1.456(7) . ?
N4 C85 1.469(6) . ?
C83 C84 1.586(8) . ?
O19 C81 1.275(10) . ?
N3 C81 1.287(10) . ?
N3 C80 1.418(9) . ?
N3 C79 1.532(11) . ?
C81 C82 1.539(12) . ?
O22 C78 1.239(8) . ?
N5 C78 1.382(7) . ?
N5 C75 1.461(7) . ?
N5 C76 1.475(6) . ?
C77 C78 1.435(7) . ?
O18 C72 1.204(8) . ?
N7 C72 1.392(7) . ?
N7 C74 1.425(7) . ?
N7 C73 1.510(8) . ?
C71 C72 1.395(8) . ?
O21 C89 1.229(10) . ?
N8 C89 1.452(8) . ?
N8 C88 1.490(8) . ?
N8 C87 1.501(8) . ?
C89 C90 1.391(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
O4 Zn1 O6 129.39(13) 1_654 . ?
O4 Zn1 O8 111.66(14) 1_654 . ?
O6 Zn1 O8 106.95(13) . . ?
O4 Zn1 O16 97.73(15) 1_654 . ?
O6 Zn1 O16 103.95(13) . . ?
O8 Zn1 O16 103.34(14) . . ?
O11 Zn2 O17 97.24(16) 1_456 . ?
O11 Zn2 O10 111.91(13) 1_456 . ?
O17 Zn2 O10 104.52(14) . . ?
O11 Zn2 O1 97.44(13) 1_456 . ?
O17 Zn2 O1 98.28(13) . . ?
O10 Zn2 O1 139.65(11) . . ?
O11 Zn2 O2 93.08(15) 1_456 . ?
O17 Zn2 O2 157.45(13) . . ?
O10 Zn2 O2 89.98(11) . . ?
O1 Zn2 O2 60.40(10) . . ?
O11 Zn2 C1 96.94(14) 1_456 . ?
O17 Zn2 C1 127.47(13) . . ?
O10 Zn2 C1 116.15(11) . . ?
O1 Zn2 C1 29.68(10) . . ?
O2 Zn2 C1 30.74(11) . . ?
O11 Zn2 C66 140.33(15) 1_456 . ?
O17 Zn2 C66 99.83(15) . . ?
O10 Zn2 C66 28.83(13) . . ?
O1 Zn2 C66 115.01(13) . . ?
O2 Zn2 C66 84.49(13) . . ?
C1 Zn2 C66 100.48(13) . . ?
O5 Zn3 O3 96.61(11) . 1_654 ?
O5 Zn3 O13 85.66(11) . . ?
O3 Zn3 O13 172.02(11) 1_654 . ?
O5 Zn3 O15 93.14(12) . . ?
O3 Zn3 O15 85.68(12) 1_654 . ?
O13 Zn3 O15 86.56(11) . . ?
O5 Zn3 O7 96.66(12) . . ?
O3 Zn3 O7 96.36(12) 1_654 . ?
O13 Zn3 O7 90.96(12) . . ?
O15 Zn3 O7 169.68(12) . . ?
O5 Zn3 O14 176.55(11) . . ?
O3 Zn3 O14 86.72(11) 1_654 . ?
O13 Zn3 O14 91.16(11) . . ?
O15 Zn3 O14 87.99(11) . . ?
O7 Zn3 O14 82.04(11) . . ?
C1 O1 Zn2 91.4(2) . . ?
C1 O2 Zn2 88.4(2) . . ?
C33 O3 Zn3 133.1(3) . 1_456 ?
C33 O4 Zn1 121.3(3) . 1_456 ?
C26 O5 Zn3 147.5(3) . . ?
C26 O6 Zn1 121.2(2) . . ?
C34 O7 Zn3 141.8(3) . . ?
C34 O8 Zn1 121.6(3) . . ?
C66 O10 Zn2 101.4(3) . . ?
C59 O11 Zn2 130.5(3) . 1_654 ?
C67 O17 Zn2 145.8(4) . . ?
C8 N1 C19 107.8(3) . . ?
C8 N1 C5 124.7(3) . . ?
C19 N1 C5 123.9(3) . . ?
C52 N2 C41 108.6(3) . . ?
C52 N2 C38 125.4(3) . . ?
C41 N2 C38 125.9(3) . . ?
C67 N6 C69 144.0(8) . . ?
C67 N6 C70 100.9(6) . . ?
C69 N6 C70 114.9(6) . . ?
C6 C0AA C2 120.7(3) . . ?
O1 C1 O2 119.8(4) . . ?
O1 C1 C2 122.0(3) . . ?
O2 C1 C2 118.3(3) . . ?
O1 C1 Zn2 58.9(2) . . ?
O2 C1 Zn2 60.9(2) . . ?
C2 C1 Zn2 177.8(3) . . ?
C19 C1AA C17 116.9(3) . . ?
C0AA C2 C3 119.0(3) . . ?
C0AA C2 C1 120.8(3) . . ?
C3 C2 C1 120.1(3) . . ?
C4 C3 C2 120.4(3) . . ?
C3 C4 C5 120.6(3) . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 N1 120.4(3) . . ?
C4 C5 N1 119.8(3) . . ?
C0AA C6 C5 119.5(3) . . ?
C9 C8 N1 128.7(3) . . ?
C9 C8 C13 122.1(3) . . ?
N1 C8 C13 109.1(3) . . ?
C8 C9 C10 117.2(3) . . ?
C11 C10 C9 120.6(3) . . ?
C11 C10 C20 120.5(3) . . ?
C9 C10 C20 118.9(3) . . ?
C12 C11 C10 122.1(3) . . ?
C11 C12 C13 118.2(3) . . ?
C12 C13 C8 119.7(3) . . ?
C12 C13 C14 133.4(3) . . ?
C8 C13 C14 106.9(3) . . ?
C15 C14 C19 119.7(3) . . ?
C15 C14 C13 133.4(3) . . ?
C19 C14 C13 106.8(3) . . ?
C16 C15 C14 118.4(3) . . ?
C15 C16 C17 122.1(3) . . ?
C16 C17 C1AA 120.6(3) . . ?
C16 C17 C27 119.9(3) . . ?
C1AA C17 C27 119.5(3) . . ?
C1AA C19 N1 128.5(3) . . ?
C1AA C19 C14 122.2(3) . . ?
N1 C19 C14 109.4(3) . . ?
C21 C20 C25 118.3(3) . . ?
C21 C20 C10 121.2(3) . . ?
C25 C20 C10 120.5(3) . . ?
C20 C21 C22 121.2(3) . . ?
C21 C22 C23 119.5(3) . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 C26 120.6(3) . . ?
C22 C23 C26 119.6(3) . . ?
C25 C24 C23 120.6(3) . . ?
C24 C25 C20 120.5(3) . . ?
O5 C26 O6 126.3(3) . . ?
O5 C26 C23 117.4(3) . . ?
O6 C26 C23 116.3(3) . . ?
C32 C27 C28 119.2(3) . . ?
C32 C27 C17 119.4(3) . . ?
C28 C27 C17 121.4(3) . . ?
C29 C28 C27 119.7(4) . . ?
C28 C29 C30 120.6(3) . . ?
C31 C30 C29 119.5(3) . . ?
C31 C30 C33 119.7(4) . . ?
C29 C30 C33 120.8(3) . . ?
C32 C31 C30 120.1(4) . . ?
C31 C32 C27 121.0(3) . . ?
O3 C33 O4 124.3(3) . . ?
O3 C33 C30 119.2(3) . . ?
O4 C33 C30 116.5(4) . . ?
O7 C34 O8 125.1(4) . . ?
O7 C34 C35 118.9(3) . . ?
O8 C34 C35 115.9(3) . . ?
C36 C35 C40 119.4(3) . . ?
C36 C35 C34 119.9(3) . . ?
C40 C35 C34 120.7(3) . . ?
C37 C36 C35 120.6(3) . . ?
C36 C37 C38 120.1(3) . . ?
C37 C38 C39 119.9(3) . . ?
C37 C38 N2 120.1(3) . . ?
C39 C38 N2 120.0(3) . . ?
C40 C39 C38 120.1(3) . . ?
C39 C40 C35 119.8(3) . . ?
C42 C41 N2 128.8(3) . . ?
C42 C41 C46 122.4(3) . . ?
N2 C41 C46 108.6(3) . . ?
C41 C42 C43 118.4(3) . . ?
C42 C43 C44 119.3(3) . . ?
C42 C43 C53 120.6(3) . . ?
C44 C43 C53 120.0(3) . . ?
C45 C44 C43 121.7(4) . . ?
C44 C45 C46 119.0(3) . . ?
C45 C46 C41 119.1(3) . . ?
C45 C46 C47 134.0(3) . . ?
C41 C46 C47 106.8(3) . . ?
C48 C47 C52 118.6(3) . . ?
C48 C47 C46 133.9(4) . . ?
C52 C47 C46 107.5(3) . . ?
C49 C48 C47 119.1(3) . . ?
C48 C49 C50 121.9(3) . . ?
C49 C50 C51 119.0(3) . . ?
C49 C50 C60 121.3(3) . . ?
C51 C50 C60 119.7(3) . . ?
C52 C51 C50 119.2(4) . . ?
C51 C52 N2 129.4(3) . . ?
C51 C52 C47 122.2(3) . . ?
N2 C52 C47 108.4(3) . . ?
C58 C53 C54 116.6(3) . . ?
C58 C53 C43 122.0(3) . . ?
C54 C53 C43 121.4(3) . . ?
C55 C54 C53 121.8(4) . . ?
C54 C55 C56 121.1(4) . . ?
C55 C56 C57 117.6(3) . . ?
C55 C56 C59 122.1(4) . . ?
C57 C56 C59 120.3(3) . . ?
C58 C57 C56 121.4(3) . . ?
C57 C58 C53 121.4(3) . . ?
O12 C59 O11 124.5(4) . . ?
O12 C59 C56 119.4(4) . . ?
O11 C59 C56 116.0(3) . . ?
C61 C60 C65 118.2(3) . . ?
C61 C60 C50 121.6(3) . . ?
C65 C60 C50 120.1(3) . . ?
C60 C61 C62 120.6(4) . . ?
C63 C62 C61 120.5(4) . . ?
C62 C63 C64 119.4(4) . . ?
C62 C63 C66 121.7(4) . . ?
C64 C63 C66 118.9(4) . . ?
C65 C64 C63 120.0(4) . . ?
C64 C65 C60 121.2(4) . . ?
O9 C66 O10 121.9(4) . . ?
O9 C66 C63 120.5(4) . . ?
O10 C66 C63 117.6(4) . . ?
O9 C66 Zn2 72.4(2) . . ?
O10 C66 Zn2 49.79(19) . . ?
C63 C66 Zn2 165.6(3) . . ?
N6 C67 O17 139.5(8) . . ?
N6 C67 C68 102.5(7) . . ?
O17 C67 C68 117.8(6) . . ?
C84 N4 C86 115.1(5) . . ?
C84 N4 C85 123.6(6) . . ?
C86 N4 C85 120.9(5) . . ?
O20 C84 N4 124.4(7) . . ?
O20 C84 C83 120.0(6) . . ?
N4 C84 C83 115.6(5) . . ?
C81 N3 C80 117.5(8) . . ?
C81 N3 C79 118.8(8) . . ?
C80 N3 C79 123.6(8) . . ?
O19 C81 N3 122.5(8) . . ?
O19 C81 C82 120.2(8) . . ?
N3 C81 C82 117.3(9) . . ?
C78 N5 C75 121.0(6) . . ?
C78 N5 C76 123.7(6) . . ?
C75 N5 C76 115.2(6) . . ?
O22 C78 N5 114.1(7) . . ?
O22 C78 C77 129.9(7) . . ?
N5 C78 C77 116.0(6) . . ?
C72 N7 C74 124.8(7) . . ?
C72 N7 C73 121.2(8) . . ?
C74 N7 C73 113.7(8) . . ?
O18 C72 N7 116.1(7) . . ?
O18 C72 C71 125.6(8) . . ?
N7 C72 C71 118.3(8) . . ?
C89 N8 C88 117.1(10) . . ?
C89 N8 C87 115.4(10) . . ?
C88 N8 C87 127.1(10) . . ?
O21 C89 C90 126.5(10) . . ?
O21 C89 N8 117.8(9) . . ?
C90 C89 N8 115.7(9) . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         2.352
_refine_diff_density_min         -1.129
_refine_diff_density_rms         0.134
