# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 1056921'
_audit_update_record             
;
2015-03-30 deposited with the CCDC.
2015-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C152 H120 Cd8 N4 O54'
_chemical_formula_weight         3765.72

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   P2(1)

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

_cell_length_a                   17.6560(11)
_cell_length_b                   16.2741(18)
_cell_length_c                   26.219(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.609(7)
_cell_angle_gamma                90.00
_cell_volume                     7533.1(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24312
_cell_measurement_theta_min      2.2959
_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    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3752
_exptl_absorpt_coefficient_mu    1.197
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5565
_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_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            77309
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         27.50
_reflns_number_total             32097
_reflns_number_gt                29825
_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)+(0.1307P)²+112.3531P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.21(4)
_refine_ls_number_reflns         32097
_refine_ls_number_parameters     1963
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0859
_refine_ls_wR_factor_ref         0.2464
_refine_ls_wR_factor_gt          0.2385
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.12704(4) 0.97646(5) 0.14757(3) 0.02089(16) Uani 1 1 d . . .
Cd2 Cd 0.86518(4) 0.43401(5) 0.14298(3) 0.02134(16) Uani 1 1 d . . .
Cd3 Cd 0.37085(4) 0.97196(6) 0.64326(3) 0.02475(18) Uani 1 1 d . . .
Cd4 Cd 0.36844(4) 0.93533(5) 0.35525(3) 0.02210(17) Uani 1 1 d . . .
Cd5 Cd 0.39837(4) 0.95303(5) 0.49935(3) 0.02514(18) Uani 1 1 d . . .
Cd6 Cd 0.10231(4) 0.93674(6) 0.00474(3) 0.02691(19) Uani 1 1 d . . .
Cd7 Cd 0.25446(4) 0.95261(7) 0.74985(3) 0.02205(14) Uani 1 1 d . . .
Cd8 Cd 0.24650(4) 0.95546(7) 0.25115(3) 0.02228(15) Uani 1 1 d . . .
O41 O 0.1843(5) 1.0604(5) 0.2080(3) 0.0291(18) Uani 1 1 d . . .
O34 O 0.8558(5) 1.3072(6) 0.0047(4) 0.033(2) Uani 1 1 d . . .
O4 O 1.3158(5) 0.8979(5) 0.4310(3) 0.0258(17) Uani 1 1 d . . .
O12 O 0.3513(6) 1.0812(5) 0.5033(4) 0.033(2) Uani 1 1 d . . .
O6 O 0.3168(5) 1.0537(6) 0.7045(4) 0.0316(19) Uani 1 1 d . . .
O46 O 0.1829(5) 0.9999(6) 0.0715(4) 0.035(2) Uani 1 1 d . . .
O5 O 1.3497(5) 0.8238(5) 0.4986(4) 0.0282(18) Uani 1 1 d . . .
O11 O 0.3159(5) 1.0082(6) 0.5674(3) 0.0307(19) Uani 1 1 d . . .
O47 O 0.1640(6) 1.0592(6) -0.0016(4) 0.037(2) Uani 1 1 d . . .
O14 O -0.0508(4) 1.4239(6) 0.7949(3) 0.0313(19) Uani 1 1 d . . .
O36 O 0.3091(5) 0.8523(5) 0.2944(4) 0.0291(18) Uani 1 1 d . . .
O44 O 0.5221(5) 1.4895(11) 0.4069(4) 0.070(5) Uani 1 1 d . . .
O40 O -0.0278(4) 0.4246(6) 0.0940(4) 0.033(2) Uani 1 1 d . . .
O32 O 0.3526(4) 1.0217(7) 0.2392(4) 0.041(2) Uani 1 1 d U . .
O31 O 0.4414(5) 0.9996(5) 0.3011(3) 0.0303(19) Uani 1 1 d . . .
O10 O -0.0188(4) 1.4999(5) 0.9008(3) 0.0240(16) Uani 1 1 d . . .
O50 O 0.6408(4) 1.3773(6) 0.2470(4) 0.034(2) Uani 1 1 d . . .
O15 O -0.1390(5) 1.3885(7) 0.7375(4) 0.045(3) Uani 1 1 d . . .
O22 O 0.9061(6) 1.2870(7) 0.1715(4) 0.039(2) Uani 1 1 d . . .
O49 O 0.5494(5) 1.4175(7) 0.3010(3) 0.037(2) Uani 1 1 d . . .
O27 O 0.2546(6) 0.9137(6) 0.1680(3) 0.040(2) Uani 1 1 d . . .
O7 O 0.4106(7) 1.1175(6) 0.6701(5) 0.055(3) Uani 1 1 d . . .
O30 O 0.7998(6) 0.5505(7) 0.1206(4) 0.042(2) Uani 1 1 d . . .
O26 O 0.1737(5) 0.8402(8) 0.1214(4) 0.043(3) Uani 1 1 d . . .
O2 O 0.9428(5) 0.4952(6) 0.1986(4) 0.036(2) Uani 1 1 d . . .
O17 O -0.2398(7) 0.4930(8) 0.6651(4) 0.052(3) Uani 1 1 d . . .
C14 C 0.0189(5) 1.4360(8) 0.9159(4) 0.026(2) Uani 1 1 d U . .
C56 C 0.4798(6) 1.4326(9) 0.4261(6) 0.039(3) Uani 1 1 d . . .
C35 C 0.5965(6) 0.9821(8) 0.4032(4) 0.026(2) Uani 1 1 d . . .
C50 C 0.2575(7) 1.3995(10) 0.3626(6) 0.039(3) Uani 1 1 d . . .
O20 O 0.2302(8) 0.9153(7) 0.6680(4) 0.060(4) Uani 1 1 d . . .
C123 C 0.0961(6) 0.4846(7) 0.0936(5) 0.027(2) Uani 1 1 d . . .
O19 O 0.3119(6) 0.8484(7) 0.6203(4) 0.042(2) Uani 1 1 d . . .
C122 C 0.1099(7) 0.4593(9) 0.1437(5) 0.034(3) Uani 1 1 d . . .
H12A H 0.0721 0.4325 0.1616 0.041 Uiso 1 1 calc R . .
O43 O 0.1862(5) 1.3865(7) 0.3409(5) 0.046(3) Uani 1 1 d . . .
O8 O 0.3114(5) 1.3791(6) 0.8387(4) 0.039(2) Uani 1 1 d . . .
C12 C 0.1172(6) 1.4612(8) 0.8521(4) 0.025(2) Uani 1 1 d . . .
H12B H 0.0830 1.4944 0.8345 0.030 Uiso 1 1 calc R . .
O3 O 1.1434(6) 0.5582(7) 0.3944(4) 0.046(3) Uani 1 1 d U . .
C40 C 0.8400(7) 1.2209(8) 0.2386(5) 0.030(3) Uani 1 1 d . . .
O9 O -0.0089(5) 1.3832(7) 0.9444(4) 0.037(2) Uani 1 1 d . . .
O13 O 0.1550(6) 1.3559(5) 0.6056(4) 0.042(2) Uani 1 1 d . . .
C22 C 1.1762(8) 0.7021(8) 0.3812(6) 0.034(3) Uani 1 1 d . . .
H22A H 1.1433 0.7073 0.3534 0.041 Uiso 1 1 calc R . .
C6 C 0.3873(7) 1.3118(9) 0.7793(5) 0.032(3) Uani 1 1 d . . .
H6A H 0.4250 1.3506 0.7853 0.039 Uiso 1 1 calc R . .
O23 O 0.8080(6) 1.0290(8) 0.3413(5) 0.055(3) Uani 1 1 d . . .
C26 C 1.2697(7) 0.7621(8) 0.4386(5) 0.029(3) Uani 1 1 d . . .
C28 C 1.3142(6) 0.8317(8) 0.4566(5) 0.026(2) Uani 1 1 d . . .
C39 C 0.8819(6) 1.0953(8) 0.2797(5) 0.029(3) Uani 1 1 d . . .
H39A H 0.9183 1.0546 0.2845 0.034 Uiso 1 1 calc R . .
O42 O 0.0804(6) 1.1167(7) 0.1797(4) 0.047(3) Uani 1 1 d . . .
C109 C 0.2341(7) 1.1384(11) 0.0608(5) 0.038(3) Uani 1 1 d . . .
C73 C 0.2222(7) 1.1411(8) 0.6005(5) 0.031(3) Uani 1 1 d . . .
H73A H 0.2145 1.0897 0.6151 0.038 Uiso 1 1 calc R . .
O53 O 0.0410(5) 0.6429(6) -0.0048(4) 0.037(2) Uani 1 1 d . . .
H53A H 0.0267 0.5973 0.0044 0.055 Uiso 1 1 calc R . .
C34 C 0.6173(7) 0.9502(14) 0.3550(5) 0.052(5) Uani 1 1 d . . .
H34A H 0.5837 0.9168 0.3369 0.062 Uiso 1 1 calc R . .
C115 C 0.3407(6) 0.7237(8) 0.2591(5) 0.031(3) Uani 1 1 d . . .
C4 C 0.2635(7) 1.2566(10) 0.7968(6) 0.037(3) Uani 1 1 d U . .
H4A H 0.2177 1.2599 0.8138 0.044 Uiso 1 1 calc R . .
C76 C 0.2471(10) 1.2920(10) 0.5587(7) 0.050(4) Uani 1 1 d . . .
H76A H 0.2553 1.3433 0.5440 0.060 Uiso 1 1 calc R . .
C43 C 0.1505(7) 1.1914(7) 0.2421(5) 0.024(2) Uani 1 1 d . . .
C55 C 0.3106(7) 1.4428(11) 0.3349(5) 0.044(3) Uani 1 1 d . . .
H55A H 0.2984 1.4654 0.3033 0.053 Uiso 1 1 calc R . .
C111 C 0.3208(9) 1.2003(12) 0.1205(5) 0.045(4) Uani 1 1 d . . .
H11A H 0.3539 1.1963 0.1482 0.054 Uiso 1 1 calc R . .
C15 C 0.9200(6) 0.5171(7) 0.2413(5) 0.029(3) Uani 1 1 d . . .
C44 C 0.1363(6) 1.1201(8) 0.2070(5) 0.026(2) Uani 1 1 d . . .
C5 C 0.3176(7) 1.3162(8) 0.8052(6) 0.033(3) Uani 1 1 d . . .
C127 C 0.7372(8) 0.5397(9) 0.1375(5) 0.035(3) Uani 1 1 d . . .
O48 O 0.3477(8) 1.3467(7) 0.1052(5) 0.065(4) Uani 1 1 d . . .
C100 C 0.5727(7) 1.3883(10) 0.2580(5) 0.036(3) Uani 1 1 d . . .
O33 O 0.6531(8) 1.0453(8) 0.1123(5) 0.068(4) Uani 1 1 d . . .
C96 C 0.7188(6) 1.2634(10) 0.1026(5) 0.034(3) Uani 1 1 d U . .
H96A H 0.7093 1.3147 0.1167 0.040 Uiso 1 1 calc R . .
O24 O 0.4978(6) 1.0108(8) 0.4588(5) 0.055(3) Uani 1 1 d . . .
C110 C 0.2792(6) 1.1348(11) 0.1045(6) 0.039(3) Uani 1 1 d . . .
H11B H 0.2808 1.0863 0.1233 0.047 Uiso 1 1 calc R . .
C47 C 0.1799(7) 1.3218(8) 0.3069(5) 0.032(3) Uani 1 1 d . . .
C98 C 0.4817(6) 1.0346(8) 0.2190(5) 0.027(2) Uani 1 1 d . . .
C71 C 0.3150(7) 1.0764(8) 0.5451(5) 0.030(3) Uani 1 1 d . . .
C99 C 0.5130(6) 1.3718(8) 0.2181(5) 0.031(3) Uani 1 1 d . . .
C7 C 0.3982(8) 1.2486(9) 0.7447(6) 0.037(3) Uani 1 1 d U . .
H7A H 0.4431 1.2468 0.7264 0.045 Uiso 1 1 calc R . .
C38 C 0.8953(7) 1.1597(9) 0.2454(5) 0.032(3) Uani 1 1 d . . .
H38A H 0.9403 1.1618 0.2273 0.038 Uiso 1 1 calc R . .
C81 C -0.0124(7) 1.3775(8) 0.7132(5) 0.029(2) Uani 1 1 d . . .
C21 C 1.0530(7) 0.5465(8) 0.2686(5) 0.029(2) Uani 1 1 d . . .
H21A H 1.0673 0.5443 0.2346 0.035 Uiso 1 1 calc R . .
C2 C 0.3439(7) 1.1877(8) 0.7365(5) 0.029(3) Uani 1 1 d . . .
C48 C 0.1102(7) 1.3199(8) 0.2799(6) 0.038(3) Uani 1 1 d . . .
H48A H 0.0745 1.3615 0.2833 0.045 Uiso 1 1 calc R . .
C74 C 0.1802(7) 1.2080(9) 0.6168(5) 0.032(3) Uani 1 1 d . . .
H74A H 0.1437 1.2016 0.6418 0.039 Uiso 1 1 calc R . .
C112 C 0.1892(7) 1.0603(10) 0.0424(5) 0.034(3) Uani 1 1 d . . .
C8 C 0.2385(7) 1.3916(8) 0.8594(5) 0.031(3) Uani 1 1 d . . .
C16 C 0.9760(7) 0.5378(8) 0.2815(5) 0.028(2) Uani 1 1 d . . .
C93 C 0.7484(9) 1.1037(10) 0.0625(5) 0.041(3) Uani 1 1 d . . .
H93A H 0.7598 1.0511 0.0511 0.049 Uiso 1 1 calc R . .
C105 C 0.4374(7) 1.3676(8) 0.2305(5) 0.031(3) Uani 1 1 d . . .
H10A H 0.4228 1.3736 0.2642 0.037 Uiso 1 1 calc R . .
C27 C 1.2187(7) 0.7691(8) 0.3971(5) 0.029(3) Uani 1 1 d . . .
H27A H 1.2136 0.8192 0.3802 0.035 Uiso 1 1 calc R . .
C82 C 0.0618(7) 1.3683(9) 0.7292(5) 0.033(3) Uani 1 1 d . . .
H82A H 0.0733 1.3687 0.7639 0.040 Uiso 1 1 calc R . .
C90 C 0.5562(6) 1.0453(8) 0.2344(5) 0.028(2) Uani 1 1 d . . .
H90A H 0.5678 1.0462 0.2691 0.034 Uiso 1 1 calc R . .
C45 C 0.2201(7) 1.1973(8) 0.2686(6) 0.032(3) Uani 1 1 d . . .
H45A H 0.2567 1.1571 0.2637 0.039 Uiso 1 1 calc R . .
C72 C 0.2727(8) 1.1498(8) 0.5647(5) 0.030(3) Uani 1 1 d . . .
C1 C 0.3596(8) 1.1154(10) 0.7019(6) 0.043(4) Uani 1 1 d . . .
C85 C 0.4203(6) 1.0178(8) 0.2562(5) 0.028(2) Uani 1 1 d . . .
C13 C 0.1899(7) 1.4468(11) 0.8327(5) 0.039(3) Uani 1 1 d . . .
H13A H 0.2058 1.4727 0.8031 0.047 Uiso 1 1 calc R . .
C114 C 0.3953(8) 0.6614(8) 0.2520(7) 0.044(4) Uani 1 1 d . . .
H11C H 0.4402 0.6630 0.2709 0.053 Uiso 1 1 calc R . .
C41 C 0.7714(7) 1.2149(9) 0.2645(5) 0.032(3) Uani 1 1 d . . .
H41A H 0.7339 1.2542 0.2590 0.038 Uiso 1 1 calc R . .
C95 C 0.7738(6) 1.2522(9) 0.0646(4) 0.029(3) Uani 1 1 d . . .
O18 O -0.0033(7) 0.7012(11) 0.5419(5) 0.065(4) Uani 1 1 d . . .
C18 C 1.0084(9) 0.5531(11) 0.3698(6) 0.044(4) Uani 1 1 d . . .
H18A H 0.9931 0.5575 0.4035 0.053 Uiso 1 1 calc R . .
C83 C 0.1196(8) 1.3583(10) 0.6943(6) 0.043(4) Uani 1 1 d . . .
H83A H 0.1699 1.3541 0.7047 0.051 Uiso 1 1 calc R . .
C19 C 1.0868(8) 0.5591(9) 0.3564(5) 0.037(3) Uani 1 1 d U . .
O28 O 0.4924(7) 0.7053(11) 0.0444(4) 0.065(4) Uani 1 1 d . . .
C20 C 1.1075(8) 0.5584(9) 0.3064(7) 0.042(4) Uani 1 1 d . . .
H20A H 1.1580 0.5659 0.2977 0.051 Uiso 1 1 calc R . .
C89 C 0.6143(7) 1.0546(8) 0.1994(6) 0.034(3) Uani 1 1 d . . .
H89A H 0.6643 1.0636 0.2096 0.041 Uiso 1 1 calc R . .
C84 C -0.0720(7) 1.3983(8) 0.7518(5) 0.030(3) Uani 1 1 d . . .
C75 C 0.1931(8) 1.2835(8) 0.5958(5) 0.032(3) Uani 1 1 d . . .
C135 C 0.3599(7) 0.7252(8) 0.0496(5) 0.033(3) Uani 1 1 d . . .
H13B H 0.3539 0.6929 0.0206 0.039 Uiso 1 1 calc R . .
C136 C 0.2972(8) 0.7618(10) 0.0722(6) 0.041(3) Uani 1 1 d . . .
H13C H 0.2493 0.7540 0.0579 0.049 Uiso 1 1 calc R . .
C42 C 0.8523(6) 1.2882(7) 0.2029(5) 0.021(2) Uani 1 1 d . . .
C132 C 0.6197(9) 0.6773(13) 0.0494(6) 0.055(5) Uani 1 1 d . . .
H13D H 0.6270 0.7098 0.0207 0.067 Uiso 1 1 calc R . .
C106 C 0.3118(7) 1.2744(11) 0.0934(5) 0.040(3) Uani 1 1 d . . .
C118 C 0.2576(7) 0.6494(8) 0.2021(6) 0.034(3) Uani 1 1 d . . .
H11D H 0.2102 0.6432 0.1868 0.040 Uiso 1 1 calc R . .
O45 O 0.5002(7) 1.3934(7) 0.4631(6) 0.069(4) Uani 1 1 d . . .
C65 C -0.1366(12) 0.6821(12) 0.5466(6) 0.060(5) Uani 1 1 d . . .
H65A H -0.1438 0.7138 0.5175 0.072 Uiso 1 1 calc R . .
C3 C 0.2756(7) 1.1921(8) 0.7636(5) 0.031(3) Uani 1 1 d . . .
H3A H 0.2388 1.1517 0.7592 0.037 Uiso 1 1 calc R . .
C10 C 0.1510(8) 1.3775(10) 0.9240(6) 0.038(3) Uani 1 1 d . . .
H10B H 0.1393 1.3575 0.9562 0.045 Uiso 1 1 calc R . .
C140 C 0.2398(9) 0.8571(9) 0.1359(5) 0.036(3) Uani 1 1 d . . .
C36 C 0.6864(8) 0.9681(10) 0.3351(5) 0.039(3) Uani 1 1 d . . .
H36A H 0.6983 0.9502 0.3024 0.047 Uiso 1 1 calc R . .
C46 C 0.2351(6) 1.2611(9) 0.3017(6) 0.038(3) Uani 1 1 d . . .
H46A H 0.2804 1.2636 0.3200 0.046 Uiso 1 1 calc R . .
C108 C 0.2269(7) 1.2098(10) 0.0355(5) 0.035(3) Uani 1 1 d . . .
H10C H 0.1960 1.2115 0.0066 0.042 Uiso 1 1 calc R . .
C104 C 0.3827(7) 1.3543(9) 0.1927(6) 0.039(3) Uani 1 1 d . . .
H10D H 0.3318 1.3521 0.2013 0.046 Uiso 1 1 calc R . .
C58 C 0.1810(9) 0.8157(9) 0.6164(5) 0.038(3) Uani 1 1 d . . .
C119 C 0.2711(6) 0.7151(9) 0.2345(5) 0.032(3) Uani 1 1 d . . .
H11E H 0.2332 0.7538 0.2398 0.038 Uiso 1 1 calc R . .
C78 C 0.0991(8) 1.3550(9) 0.6444(5) 0.034(3) Uani 1 1 d . . .
C66 C -0.1967(10) 0.6427(10) 0.5695(6) 0.045(4) Uani 1 1 d . . .
H66A H -0.2450 0.6491 0.5556 0.054 Uiso 1 1 calc R . .
N2 N 0.0349(6) 0.6709(7) -0.1111(4) 0.032(2) Uani 1 1 d . . .
C107 C 0.2636(9) 1.2806(10) 0.0507(5) 0.041(3) Uani 1 1 d . . .
H10E H 0.2568 1.3300 0.0334 0.049 Uiso 1 1 calc R . .
C17 C 0.9578(9) 0.5409(11) 0.3315(7) 0.047(4) Uani 1 1 d . . .
H17A H 0.9072 0.5341 0.3401 0.057 Uiso 1 1 calc R . .
N3 N 0.0539(5) 0.7280(7) 0.0895(4) 0.030(2) Uani 1 1 d . . .
C52 C 0.3469(9) 1.3832(9) 0.4331(6) 0.041(3) Uani 1 1 d . . .
H52A H 0.3573 1.3635 0.4657 0.050 Uiso 1 1 calc R . .
C101 C 0.5335(7) 1.3624(12) 0.1681(6) 0.046(4) Uani 1 1 d . . .
H10F H 0.5840 1.3636 0.1586 0.055 Uiso 1 1 calc R . .
C103 C 0.4023(9) 1.3448(11) 0.1457(7) 0.050(4) Uani 1 1 d . . .
C49 C 0.0973(7) 1.2524(8) 0.2477(6) 0.032(3) Uani 1 1 d . . .
H49A H 0.0517 1.2488 0.2297 0.038 Uiso 1 1 calc R . .
C67 C -0.1878(9) 0.5950(10) 0.6117(5) 0.040(3) Uani 1 1 d . . .
C77 C 0.2891(10) 1.2255(10) 0.5430(6) 0.049(4) Uani 1 1 d . . .
H77A H 0.3270 1.2310 0.5189 0.059 Uiso 1 1 calc R . .
C94 C 0.7859(8) 1.1681(9) 0.0451(5) 0.037(3) Uani 1 1 d . . .
H94A H 0.8213 1.1601 0.0196 0.044 Uiso 1 1 calc R . .
C125 C 0.2216(7) 0.5356(10) 0.0859(6) 0.041(3) Uani 1 1 d . . .
H12C H 0.2589 0.5606 0.0665 0.049 Uiso 1 1 calc R . .
C133 C 0.6789(8) 0.6334(11) 0.0712(5) 0.042(4) Uani 1 1 d . . .
H13E H 0.7257 0.6337 0.0552 0.051 Uiso 1 1 calc R . .
C69 C -0.0556(9) 0.6247(13) 0.6130(6) 0.052(4) Uani 1 1 d . . .
H69A H -0.0080 0.6185 0.6280 0.062 Uiso 1 1 calc R . .
C139 C 0.3778(7) 0.8256(11) 0.1366(6) 0.040(3) Uani 1 1 d . . .
H13F H 0.3839 0.8600 0.1647 0.048 Uiso 1 1 calc R . .
C31 C 0.7211(7) 1.0414(8) 0.4089(6) 0.034(3) Uani 1 1 d . . .
H31A H 0.7578 1.0704 0.4272 0.040 Uiso 1 1 calc R . .
C9 C 0.2215(8) 1.3590(12) 0.9034(8) 0.053(4) Uani 1 1 d . . .
H9A H 0.2554 1.3245 0.9204 0.064 Uiso 1 1 calc R . .
O35 O 0.8127(4) 1.3907(6) 0.0678(3) 0.0282(18) Uani 1 1 d . . .
C86 C 0.4631(8) 1.0330(11) 0.1672(6) 0.044(4) Uani 1 1 d . . .
H86A H 0.4129 1.0261 0.1570 0.053 Uiso 1 1 calc R . .
C134 C 0.4313(7) 0.7376(10) 0.0709(6) 0.036(3) Uani 1 1 d . . .
C138 C 0.4422(10) 0.7876(12) 0.1138(7) 0.057(5) Uani 1 1 d . . .
H13G H 0.4905 0.7961 0.1273 0.069 Uiso 1 1 calc R . .
O21 O 0.8095(5) 1.3532(5) 0.2050(4) 0.0312(19) Uani 1 1 d . . .
C59 C 0.1095(15) 0.8177(16) 0.6371(7) 0.077(7) Uani 1 1 d . . .
H59A H 0.1046 0.8415 0.6691 0.093 Uiso 1 1 calc R . .
C68 C -0.1148(11) 0.5882(10) 0.6334(6) 0.047(4) Uani 1 1 d . . .
H68A H -0.1080 0.5572 0.6629 0.056 Uiso 1 1 calc R . .
C80 C -0.0302(8) 1.3702(10) 0.6634(5) 0.040(3) Uani 1 1 d . . .
H80A H -0.0807 1.3699 0.6530 0.048 Uiso 1 1 calc R . .
C51 C 0.2748(8) 1.3721(9) 0.4092(7) 0.046(4) Uani 1 1 d . . .
H51A H 0.2377 1.3440 0.4271 0.055 Uiso 1 1 calc R . .
C63 C 0.1909(9) 0.7670(9) 0.5711(7) 0.048(4) Uani 1 1 d . . .
H63A H 0.2387 0.7591 0.5574 0.058 Uiso 1 1 calc R . .
C61 C 0.0575(9) 0.7359(13) 0.5700(6) 0.051(4) Uani 1 1 d . . .
C60 C 0.0459(10) 0.7877(13) 0.6144(6) 0.052(4) Uani 1 1 d . . .
H60A H -0.0022 0.7994 0.6266 0.063 Uiso 1 1 calc R . .
C129 C 0.6011(7) 0.5862(12) 0.1366(6) 0.044(4) Uani 1 1 d . . .
H12D H 0.5935 0.5552 0.1659 0.053 Uiso 1 1 calc R . .
C64 C -0.0637(14) 0.6727(14) 0.5690(7) 0.066(6) Uani 1 1 d . . .
O1 O 0.8500(5) 0.5271(6) 0.2528(5) 0.042(3) Uani 1 1 d . . .
O25 O 0.4766(5) 0.9163(7) 0.4032(4) 0.043(2) Uani 1 1 d . . .
C53 C 0.4017(7) 1.4258(9) 0.4045(4) 0.031(3) Uani 1 1 d . . .
C79 C 0.0252(11) 1.3632(10) 0.6282(6) 0.050(4) Uani 1 1 d . . .
H79A H 0.0134 1.3639 0.5936 0.059 Uiso 1 1 calc R . .
C11 C 0.0975(5) 1.4251(7) 0.8978(4) 0.023(2) Uani 1 1 d . . .
C128 C 0.6716(8) 0.5905(10) 0.1147(5) 0.035(3) Uani 1 1 d . . .
C126 C 0.0178(6) 0.4654(7) 0.0701(4) 0.024(2) Uani 1 1 d . . .
C130 C 0.5421(8) 0.6292(15) 0.1140(6) 0.060(6) Uani 1 1 d . . .
H13H H 0.4950 0.6284 0.1296 0.073 Uiso 1 1 calc R . .
C131 C 0.5498(8) 0.6709(13) 0.0717(6) 0.050(4) Uani 1 1 d . . .
O29 O 0.7185(7) 0.4840(9) 0.1691(4) 0.059(3) Uani 1 1 d . . .
C141 C 0.5705(16) 0.1413(17) -0.3877(10) 0.089(7) Uani 1 1 d U . .
H14A H 0.5873 0.1599 -0.3547 0.133 Uiso 1 1 calc R . .
H14B H 0.6131 0.1212 -0.4065 0.133 Uiso 1 1 calc R . .
H14C H 0.5341 0.0980 -0.3837 0.133 Uiso 1 1 calc R . .
O16 O -0.3186(6) 0.5613(6) 0.6157(4) 0.038(2) Uani 1 1 d . . .
C92 C 0.6915(8) 1.1162(10) 0.0983(6) 0.040(3) Uani 1 1 d . . .
C91 C 0.6782(10) 1.1913(10) 0.1186(6) 0.044(4) Uani 1 1 d . . .
H91A H 0.6415 1.1964 0.1436 0.053 Uiso 1 1 calc R . .
O38 O 0.3069(5) 0.5284(7) 0.1594(5) 0.045(3) Uani 1 1 d . . .
C153 C -0.0657(8) 0.6857(16) 0.1275(7) 0.066(6) Uani 1 1 d . . .
H15A H -0.0907 0.6569 0.1550 0.079 Uiso 1 1 calc R . .
H15B H -0.0836 0.7421 0.1271 0.079 Uiso 1 1 calc R . .
C37 C 0.8151(6) 1.0919(8) 0.3064(5) 0.030(3) Uani 1 1 d . . .
C30 C 0.6516(7) 1.0295(9) 0.4293(6) 0.034(3) Uani 1 1 d . . .
H30A H 0.6401 1.0527 0.4607 0.041 Uiso 1 1 calc R . .
O55 O -0.0828(9) 0.6479(11) 0.0810(5) 0.079(5) Uani 1 1 d . . .
H55B H -0.1178 0.6154 0.0848 0.119 Uiso 1 1 calc R . .
O37 O 0.4132(9) 0.7958(9) 0.3230(8) 0.100(7) Uani 1 1 d . . .
C117 C 0.3144(7) 0.5925(9) 0.1922(6) 0.034(3) Uani 1 1 d . . .
C147 C -0.0701(9) 0.7639(9) -0.1020(6) 0.045(3) Uani 1 1 d . . .
H14D H -0.0554 0.7928 -0.1322 0.067 Uiso 1 1 calc R . .
H14E H -0.0956 0.8009 -0.0794 0.067 Uiso 1 1 calc R . .
H14F H -0.1036 0.7197 -0.1111 0.067 Uiso 1 1 calc R . .
C33 C 0.7586(6) 1.1497(9) 0.2988(5) 0.031(3) Uani 1 1 d . . .
H33A H 0.7129 1.1456 0.3159 0.037 Uiso 1 1 calc R . .
C121 C 0.1808(7) 0.4737(11) 0.1673(6) 0.043(3) Uani 1 1 d . . .
H12E H 0.1903 0.4583 0.2009 0.051 Uiso 1 1 calc R . .
C29 C 0.5208(7) 0.9704(9) 0.4231(6) 0.038(3) Uani 1 1 d . . .
C124 C 0.1528(7) 0.5202(10) 0.0664(6) 0.040(3) Uani 1 1 d . . .
H12F H 0.1431 0.5345 0.0326 0.048 Uiso 1 1 calc R . .
C32 C 0.7371(7) 1.0113(9) 0.3622(6) 0.035(3) Uani 1 1 d . . .
C57 C 0.2454(11) 0.8642(10) 0.6358(6) 0.046(4) Uani 1 1 d . . .
C116 C 0.3839(6) 0.5992(8) 0.2180(5) 0.030(3) Uani 1 1 d U . .
H11F H 0.4222 0.5613 0.2120 0.036 Uiso 1 1 calc R . .
C88 C 0.5930(9) 1.0496(9) 0.1475(6) 0.045(4) Uani 1 1 d . . .
C97 C 0.8164(6) 1.3202(9) 0.0442(4) 0.029(3) Uani 1 1 d . . .
C151 C 0.0441(9) 0.7258(12) 0.1840(6) 0.050(4) Uani 1 1 d . . .
H15C H 0.0982 0.7228 0.1871 0.075 Uiso 1 1 calc R . .
H15D H 0.0214 0.6990 0.2127 0.075 Uiso 1 1 calc R . .
H15E H 0.0286 0.7823 0.1831 0.075 Uiso 1 1 calc R . .
C148 C -0.0215(10) 0.6867(13) -0.0279(6) 0.059(5) Uani 1 1 d . . .
H14G H -0.0402 0.7266 -0.0037 0.070 Uiso 1 1 calc R . .
H14H H -0.0621 0.6481 -0.0350 0.070 Uiso 1 1 calc R . .
C144 C 0.5663(14) 0.7045(15) -0.3238(9) 0.080(6) Uani 1 1 d . . .
H14I H 0.5385 0.7077 -0.2926 0.119 Uiso 1 1 calc R . .
H14J H 0.5847 0.7581 -0.3327 0.119 Uiso 1 1 calc R . .
H14K H 0.6083 0.6676 -0.3195 0.119 Uiso 1 1 calc R . .
C54 C 0.3836(7) 1.4517(13) 0.3563(5) 0.048(4) Uani 1 1 d . . .
H54A H 0.4211 1.4761 0.3368 0.058 Uiso 1 1 calc R . .
C137 C 0.3053(8) 0.8102(9) 0.1162(5) 0.033(3) Uani 1 1 d . . .
O52 O 0.4153(13) 0.7189(11) -0.4150(7) 0.110(7) Uani 1 1 d . . .
H52B H 0.3782 0.7490 -0.4172 0.166 Uiso 1 1 calc R . .
C152 C 0.0191(9) 0.6840(9) 0.1360(5) 0.039(3) Uani 1 1 d . . .
H15F H 0.0365 0.6268 0.1367 0.046 Uiso 1 1 calc R . .
C150 C -0.0020(8) 0.7303(9) -0.0762(5) 0.042(3) Uani 1 1 d . . .
H15G H 0.0332 0.7753 -0.0685 0.050 Uiso 1 1 calc R . .
C23 C 1.1823(9) 0.6273(10) 0.4063(6) 0.044(4) Uani 1 1 d . . .
C102 C 0.4740(9) 1.3506(15) 0.1311(6) 0.060(5) Uani 1 1 d . . .
H10G H 0.4857 1.3469 0.0966 0.071 Uiso 1 1 calc R . .
C25 C 1.2744(10) 0.6856(10) 0.4638(7) 0.049(4) Uani 1 1 d . . .
H25A H 1.3053 0.6798 0.4925 0.059 Uiso 1 1 calc R . .
C62 C 0.1266(10) 0.7320(13) 0.5483(7) 0.058(5) Uani 1 1 d . . .
H62A H 0.1315 0.7051 0.5172 0.070 Uiso 1 1 calc R . .
C120 C 0.2360(6) 0.5121(9) 0.1383(6) 0.034(3) Uani 1 1 d . . .
C113 C 0.3567(8) 0.7938(8) 0.2932(5) 0.032(3) Uani 1 1 d U . .
C70 C -0.2526(10) 0.5497(9) 0.6331(5) 0.041(3) Uani 1 1 d U . .
C87 C 0.5214(8) 1.0420(12) 0.1291(6) 0.045(4) Uani 1 1 d . . .
H87A H 0.5104 1.0424 0.0944 0.054 Uiso 1 1 calc R . .
C24 C 1.2323(10) 0.6183(11) 0.4455(7) 0.055(5) Uani 1 1 d . . .
H24A H 1.2389 0.5670 0.4605 0.066 Uiso 1 1 calc R . .
N4 N 0.4655(19) 0.2506(16) -0.3877(7) 0.138(13) Uani 1 1 d . . .
C145 C 0.5168(16) 0.6743(11) -0.3644(7) 0.077(7) Uani 1 1 d . . .
H14L H 0.4976 0.6196 -0.3558 0.092 Uiso 1 1 calc R . .
N1 N 0.5715(14) 0.6684(15) -0.4108(7) 0.100(8) Uani 1 1 d . . .
O39 O 0.0058(6) 0.4945(9) 0.0264(4) 0.050(3) Uani 1 1 d . . .
C146 C 0.4516(17) 0.7336(12) -0.3715(9) 0.082(7) Uani 1 1 d . . .
H14M H 0.4168 0.7280 -0.3433 0.099 Uiso 1 1 calc R . .
H14N H 0.4707 0.7895 -0.3715 0.099 Uiso 1 1 calc R . .
O51 O 0.4653(9) 0.2430(13) -0.4912(7) 0.088(5) Uani 1 1 d . . .
H51B H 0.4912 0.2809 -0.5020 0.132 Uiso 1 1 calc R . .
C143 C 0.5132(17) 0.1815(19) -0.4700(7) 0.102(9) Uani 1 1 d DU . .
H14O H 0.5581 0.1747 -0.4905 0.122 Uiso 1 1 calc R . .
H14P H 0.4868 0.1292 -0.4684 0.122 Uiso 1 1 calc R . .
C142 C 0.5349(13) 0.2110(14) -0.4160(7) 0.070(5) Uani 1 1 d DU . .
H14Q H 0.5735 0.2538 -0.4196 0.084 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
Cd1 O14 2.206(8) 2_546 ?
Cd1 O46 2.267(9) . ?
Cd1 O10 2.314(7) 2_546 ?
Cd1 O41 2.316(9) . ?
Cd1 O26 2.465(12) . ?
Cd1 O27 2.525(10) . ?
Cd1 O42 2.571(11) . ?
Cd1 Cd8 3.4378(12) . ?
Cd2 O2 2.225(10) . ?
Cd2 O35 2.280(8) 1_545 ?
Cd2 O30 2.293(10) . ?
Cd2 O40 2.301(7) 1_655 ?
Cd2 O21 2.319(9) 1_545 ?
Cd2 O22 2.606(10) 1_545 ?
Cd3 O49 2.206(8) 2_646 ?
Cd3 O11 2.281(9) . ?
Cd3 O6 2.302(9) . ?
Cd3 O44 2.332(10) 2_646 ?
Cd3 O19 2.340(10) . ?
Cd3 O7 2.566(11) . ?
Cd4 O31 2.193(8) . ?
Cd4 O4 2.285(8) 1_455 ?
Cd4 O25 2.297(10) . ?
Cd4 O36 2.330(9) . ?
Cd4 O16 2.360(10) 2_556 ?
Cd4 O17 2.510(13) 2_556 ?
Cd4 O37 2.551(12) . ?
Cd4 Cd8 3.4738(12) . ?
Cd5 O12 2.247(9) . ?
Cd5 O45 2.254(11) 2_646 ?
Cd5 O24 2.266(10) . ?
Cd5 O5 2.271(8) 1_455 ?
Cd5 O4 2.466(9) 1_455 ?
Cd5 O11 2.483(9) . ?
Cd5 C28 2.708(13) 1_455 ?
Cd6 O34 2.248(10) 2_645 ?
Cd6 O39 2.272(10) 2 ?
Cd6 O47 2.278(10) . ?
Cd6 O9 2.302(9) 2_546 ?
Cd6 O46 2.469(9) . ?
Cd6 O35 2.549(9) 2_645 ?
Cd6 C112 2.709(13) . ?
Cd6 C97 2.709(13) 2_645 ?
Cd7 O1 2.208(8) 2_656 ?
Cd7 O50 2.219(9) 2_646 ?
Cd7 O29 2.231(10) 2_656 ?
Cd7 O20 2.266(10) . ?
Cd7 O21 2.307(9) 2_646 ?
Cd7 O6 2.315(9) . ?
Cd8 O32 2.187(9) . ?
Cd8 O15 2.211(9) 2_546 ?
Cd8 O17 2.283(11) 2_556 ?
Cd8 O27 2.288(9) . ?
Cd8 O36 2.303(8) . ?
Cd8 O41 2.318(9) . ?
O41 C44 1.289(14) . ?
O34 C97 1.271(14) . ?
O34 Cd6 2.248(10) 2_655 ?
O4 C28 1.270(14) . ?
O4 Cd4 2.285(8) 1_655 ?
O4 Cd5 2.466(9) 1_655 ?
O12 C71 1.276(17) . ?
O6 C1 1.259(19) . ?
O46 C112 1.250(18) . ?
O5 C28 1.269(15) . ?
O5 Cd5 2.271(8) 1_655 ?
O11 C71 1.255(16) . ?
O47 C112 1.231(15) . ?
O14 C84 1.257(16) . ?
O14 Cd1 2.206(8) 2_556 ?
O36 C113 1.271(15) . ?
O44 C56 1.29(2) . ?
O44 Cd3 2.332(10) 2_656 ?
O40 C126 1.222(14) . ?
O40 Cd2 2.301(7) 1_455 ?
O32 C85 1.272(14) . ?
O31 C85 1.267(15) . ?
O10 C14 1.294(15) . ?
O10 Cd1 2.314(7) 2_556 ?
O50 C100 1.253(15) . ?
O50 Cd7 2.219(9) 2_656 ?
O15 C84 1.247(16) . ?
O15 Cd8 2.211(9) 2_556 ?
O22 C42 1.264(14) . ?
O22 Cd2 2.606(10) 1_565 ?
O49 C100 1.293(16) . ?
O49 Cd3 2.206(8) 2_656 ?
O27 C140 1.275(17) . ?
O7 C1 1.235(15) . ?
O30 C127 1.207(18) . ?
O26 C140 1.254(18) . ?
O2 C15 1.245(17) . ?
O17 C70 1.27(2) . ?
O17 Cd8 2.283(11) 2_546 ?
O17 Cd4 2.510(13) 2_546 ?
C14 O9 1.245(14) . ?
C14 C11 1.481(13) . ?
C56 O45 1.21(2) . ?
C56 C53 1.489(16) . ?
C35 C30 1.413(18) . ?
C35 C34 1.417(18) . ?
C35 C29 1.453(16) . ?
C50 C51 1.33(2) . ?
C50 C55 1.38(2) . ?
C50 O43 1.391(14) . ?
O20 C57 1.217(19) . ?
C123 C124 1.365(17) . ?
C123 C122 1.394(18) . ?
C123 C126 1.539(15) . ?
O19 C57 1.27(2) . ?
C122 C121 1.411(17) . ?
C122 H12A 0.9300 . ?
O43 C47 1.384(16) . ?
O8 C5 1.354(15) . ?
O8 C8 1.418(13) . ?
C12 C11 1.383(15) . ?
C12 C13 1.405(15) . ?
C12 H12B 0.9300 . ?
O3 C23 1.352(16) . ?
O3 C19 1.405(16) . ?
C40 C41 1.397(15) . ?
C40 C38 1.406(19) . ?
C40 C42 1.459(16) . ?
O9 Cd6 2.302(9) 2_556 ?
O13 C75 1.382(14) . ?
O13 C78 1.424(15) . ?
C22 C27 1.386(18) . ?
C22 C23 1.387(19) . ?
C22 H22A 0.9300 . ?
C6 C7 1.39(2) . ?
C6 C5 1.414(17) . ?
C6 H6A 0.9300 . ?
O23 C37 1.378(17) . ?
O23 C32 1.402(14) . ?
C26 C27 1.410(18) . ?
C26 C25 1.41(2) . ?
C26 C28 1.454(17) . ?
C28 Cd5 2.708(13) 1_655 ?
C39 C37 1.378(15) . ?
C39 C38 1.403(17) . ?
C39 H39A 0.9300 . ?
O42 C44 1.215(14) . ?
C109 C108 1.34(2) . ?
C109 C110 1.391(18) . ?
C109 C112 1.57(2) . ?
C73 C72 1.309(18) . ?
C73 C74 1.387(18) . ?
C73 H73A 0.9300 . ?
O53 C148 1.442(18) . ?
O53 H53A 0.8200 . ?
C34 C36 1.364(17) . ?
C34 H34A 0.9300 . ?
C115 C119 1.389(15) . ?
C115 C114 1.413(17) . ?
C115 C113 1.475(17) . ?
C4 C5 1.38(2) . ?
C4 C3 1.383(19) . ?
C4 H4A 0.9300 . ?
C76 C77 1.378(19) . ?
C76 C75 1.376(18) . ?
C76 H76A 0.9300 . ?
C43 C49 1.376(16) . ?
C43 C45 1.408(16) . ?
C43 C44 1.501(17) . ?
C55 C54 1.407(18) . ?
C55 H55A 0.9300 . ?
C111 C110 1.36(2) . ?
C111 C106 1.41(2) . ?
C111 H11A 0.9300 . ?
C15 O1 1.287(14) . ?
C15 C16 1.477(17) . ?
C127 O29 1.28(2) . ?
C127 C128 1.538(17) . ?
O48 C106 1.370(19) . ?
O48 C103 1.426(16) . ?
C100 C99 1.501(16) . ?
O33 C92 1.388(18) . ?
O33 C88 1.416(14) . ?
C96 C95 1.410(16) . ?
C96 C91 1.44(2) . ?
C96 H96A 0.9300 . ?
O24 C29 1.217(18) . ?
C110 H11B 0.9300 . ?
C47 C46 1.395(17) . ?
C47 C48 1.414(17) . ?
C98 C90 1.383(15) . ?
C98 C86 1.39(2) . ?
C98 C85 1.489(16) . ?
C71 C72 1.503(17) . ?
C99 C101 1.372(19) . ?
C99 C105 1.380(17) . ?
C7 C2 1.395(17) . ?
C7 H7A 0.9300 . ?
C38 H38A 0.9300 . ?
C81 C80 1.344(19) . ?
C81 C82 1.381(18) . ?
C81 C84 1.507(17) . ?
C21 C20 1.387(18) . ?
C21 C16 1.413(16) . ?
C21 H21A 0.9300 . ?
C2 C3 1.407(17) . ?
C2 C1 1.51(2) . ?
C48 C49 1.402(18) . ?
C48 H48A 0.9300 . ?
C74 C75 1.366(19) . ?
C74 H74A 0.9300 . ?
C8 C9 1.31(2) . ?
C8 C13 1.42(2) . ?
C16 C17 1.35(2) . ?
C93 C94 1.323(19) . ?
C93 C92 1.397(18) . ?
C93 H93A 0.9300 . ?
C105 C104 1.393(18) . ?
C105 H10A 0.9300 . ?
C27 H27A 0.9300 . ?
C82 C83 1.387(16) . ?
C82 H82A 0.9300 . ?
C90 C89 1.395(17) . ?
C90 H90A 0.9300 . ?
C45 C46 1.377(18) . ?
C45 H45A 0.9300 . ?
C72 C77 1.39(2) . ?
C13 H13A 0.9300 . ?
C114 C116 1.363(17) . ?
C114 H11C 0.9300 . ?
C41 C33 1.411(19) . ?
C41 H41A 0.9300 . ?
C95 C97 1.445(19) . ?
C95 C94 1.48(2) . ?
O18 C64 1.37(2) . ?
O18 C61 1.41(2) . ?
C18 C17 1.35(2) . ?
C18 C19 1.43(2) . ?
C18 H18A 0.9300 . ?
C83 C78 1.35(2) . ?
C83 H83A 0.9300 . ?
C19 C20 1.37(2) . ?
O28 C131 1.355(18) . ?
O28 C134 1.392(16) . ?
C20 H20A 0.9300 . ?
C89 C88 1.41(2) . ?
C89 H89A 0.9300 . ?
C135 C134 1.388(18) . ?
C135 C136 1.394(17) . ?
C135 H13B 0.9300 . ?
C136 C137 1.40(2) . ?
C136 H13C 0.9300 . ?
C42 O21 1.301(13) . ?
C132 C131 1.38(2) . ?
C132 C133 1.385(19) . ?
C132 H13D 0.9300 . ?
C106 C107 1.403(18) . ?
C118 C119 1.386(19) . ?
C118 C117 1.390(17) . ?
C118 H11D 0.9300 . ?
O45 Cd5 2.254(11) 2_656 ?
C65 C66 1.38(2) . ?
C65 C64 1.42(3) . ?
C65 H65A 0.9300 . ?
C3 H3A 0.9300 . ?
C10 C9 1.395(19) . ?
C10 C11 1.396(17) . ?
C10 H10B 0.9300 . ?
C140 C137 1.483(17) . ?
C36 C32 1.34(2) . ?
C36 H36A 0.9300 . ?
C46 H46A 0.9300 . ?
C108 C107 1.38(2) . ?
C108 H10C 0.9300 . ?
C104 C103 1.29(2) . ?
C104 H10D 0.9300 . ?
C58 C59 1.38(3) . ?
C58 C63 1.44(2) . ?
C58 C57 1.47(2) . ?
C119 H11E 0.9300 . ?
C78 C79 1.37(2) . ?
C66 C67 1.36(2) . ?
C66 H66A 0.9300 . ?
N2 C150 1.488(16) . ?
C107 H10E 0.9300 . ?
C17 H17A 0.9300 . ?
N3 C152 1.545(17) . ?
C52 C53 1.41(2) . ?
C52 C51 1.42(2) . ?
C52 H52A 0.9300 . ?
C101 C102 1.44(2) . ?
C101 H10F 0.9300 . ?
C103 C102 1.33(2) . ?
C49 H49A 0.9300 . ?
C67 C68 1.41(2) . ?
C67 C70 1.48(2) . ?
C77 H77A 0.9300 . ?
C94 H94A 0.9300 . ?
C125 C124 1.337(17) . ?
C125 C120 1.45(2) . ?
C125 H12C 0.9300 . ?
C133 C128 1.34(2) . ?
C133 H13E 0.9300 . ?
C69 C68 1.32(2) . ?
C69 C64 1.40(3) . ?
C69 H69A 0.9300 . ?
C139 C137 1.406(19) . ?
C139 C138 1.43(2) . ?
C139 H13F 0.9300 . ?
C31 C32 1.35(2) . ?
C31 C30 1.358(16) . ?
C31 H31A 0.9300 . ?
C9 H9A 0.9300 . ?
O35 C97 1.307(17) . ?
O35 Cd2 2.280(8) 1_565 ?
O35 Cd6 2.549(9) 2_655 ?
C86 C87 1.449(19) . ?
C86 H86A 0.9300 . ?
C134 C138 1.40(2) . ?
C138 H13G 0.9300 . ?
O21 Cd7 2.307(9) 2_656 ?
O21 Cd2 2.319(9) 1_565 ?
C59 C60 1.36(3) . ?
C59 H59A 0.9300 . ?
C68 H68A 0.9300 . ?
C80 C79 1.36(2) . ?
C80 H80A 0.9300 . ?
C51 H51A 0.9300 . ?
C63 C62 1.40(2) . ?
C63 H63A 0.9300 . ?
C61 C62 1.35(2) . ?
C61 C60 1.45(2) . ?
C60 H60A 0.9300 . ?
C129 C128 1.379(19) . ?
C129 C130 1.38(2) . ?
C129 H12D 0.9300 . ?
O1 Cd7 2.208(8) 2_646 ?
O25 C29 1.282(18) . ?
C53 C54 1.368(19) . ?
C79 H79A 0.9300 . ?
C126 O39 1.256(16) . ?
C130 C131 1.31(2) . ?
C130 H13H 0.9300 . ?
O29 Cd7 2.231(10) 2_646 ?
C141 C142 1.49(3) . ?
C141 H14A 0.9600 . ?
C141 H14B 0.9600 . ?
C141 H14C 0.9600 . ?
O16 C70 1.26(2) . ?
O16 Cd4 2.360(10) 2_546 ?
C92 C91 1.35(2) . ?
C91 H91A 0.9300 . ?
O38 C117 1.356(16) . ?
O38 C120 1.389(14) . ?
C153 O55 1.40(2) . ?
C153 C152 1.51(2) . ?
C153 H15A 0.9700 . ?
C153 H15B 0.9700 . ?
C37 C33 1.385(15) . ?
C30 H30A 0.9300 . ?
O55 H55B 0.8200 . ?
O37 C113 1.260(18) . ?
C117 C116 1.400(16) . ?
C147 C150 1.48(2) . ?
C147 H14D 0.9600 . ?
C147 H14E 0.9600 . ?
C147 H14F 0.9600 . ?
C33 H33A 0.9300 . ?
C121 C120 1.39(2) . ?
C121 H12E 0.9300 . ?
C124 H12F 0.9300 . ?
C116 H11F 0.9300 . ?
C88 C87 1.35(2) . ?
C97 Cd6 2.709(13) 2_655 ?
C151 C152 1.49(2) . ?
C151 H15C 0.9600 . ?
C151 H15D 0.9600 . ?
C151 H15E 0.9600 . ?
C148 C150 1.49(2) . ?
C148 H14G 0.9700 . ?
C148 H14H 0.9700 . ?
C144 C145 1.46(3) . ?
C144 H14I 0.9600 . ?
C144 H14J 0.9600 . ?
C144 H14K 0.9600 . ?
C54 H54A 0.9300 . ?
O52 C146 1.32(3) . ?
O52 H52B 0.8200 . ?
C152 H15F 0.9800 . ?
C150 H15G 0.9800 . ?
C23 C24 1.36(2) . ?
C102 H10G 0.9300 . ?
C25 C24 1.40(2) . ?
C25 H25A 0.9300 . ?
C62 H62A 0.9300 . ?
C87 H87A 0.9300 . ?
C24 H24A 0.9300 . ?
N4 C142 1.58(4) . ?
C145 C146 1.51(3) . ?
C145 N1 1.56(3) . ?
C145 H14L 0.9800 . ?
O39 Cd6 2.272(10) 2_545 ?
C146 H14M 0.9700 . ?
C146 H14N 0.9700 . ?
O51 C143 1.42(3) . ?
O51 H51B 0.8200 . ?
C143 C142 1.5401(10) . ?
C143 H14O 0.9700 . ?
C143 H14P 0.9700 . ?
C142 H14Q 0.9800 . ?

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
O14 Cd1 O46 160.4(3) 2_546 . ?
O14 Cd1 O10 86.1(3) 2_546 2_546 ?
O46 Cd1 O10 81.7(3) . 2_546 ?
O14 Cd1 O41 91.5(3) 2_546 . ?
O46 Cd1 O41 108.2(3) . . ?
O10 Cd1 O41 129.0(3) 2_546 . ?
O14 Cd1 O26 92.8(4) 2_546 . ?
O46 Cd1 O26 75.9(4) . . ?
O10 Cd1 O26 105.8(3) 2_546 . ?
O41 Cd1 O26 125.2(3) . . ?
O14 Cd1 O27 104.3(3) 2_546 . ?
O46 Cd1 O27 81.9(3) . . ?
O10 Cd1 O27 155.9(3) 2_546 . ?
O41 Cd1 O27 73.2(3) . . ?
O26 Cd1 O27 52.8(3) . . ?
O14 Cd1 O42 85.4(4) 2_546 . ?
O46 Cd1 O42 106.4(4) . . ?
O10 Cd1 O42 76.6(3) 2_546 . ?
O41 Cd1 O42 52.5(3) . . ?
O26 Cd1 O42 177.0(3) . . ?
O27 Cd1 O42 125.3(3) . . ?
O14 Cd1 Cd8 78.1(2) 2_546 . ?
O46 Cd1 Cd8 116.3(2) . . ?
O10 Cd1 Cd8 161.0(2) 2_546 . ?
O41 Cd1 Cd8 42.1(2) . . ?
O26 Cd1 Cd8 85.8(2) . . ?
O27 Cd1 Cd8 41.7(2) . . ?
O42 Cd1 Cd8 91.5(2) . . ?
O2 Cd2 O35 161.1(3) . 1_545 ?
O2 Cd2 O30 95.9(4) . . ?
O35 Cd2 O30 80.5(3) 1_545 . ?
O2 Cd2 O40 83.8(3) . 1_655 ?
O35 Cd2 O40 80.0(3) 1_545 1_655 ?
O30 Cd2 O40 109.0(4) . 1_655 ?
O2 Cd2 O21 93.2(4) . 1_545 ?
O35 Cd2 O21 105.0(3) 1_545 1_545 ?
O30 Cd2 O21 115.6(4) . 1_545 ?
O40 Cd2 O21 135.3(3) 1_655 1_545 ?
O2 Cd2 O22 93.2(4) . 1_545 ?
O35 Cd2 O22 94.2(3) 1_545 1_545 ?
O30 Cd2 O22 165.8(4) . 1_545 ?
O40 Cd2 O22 82.7(3) 1_655 1_545 ?
O21 Cd2 O22 52.8(3) 1_545 1_545 ?
O49 Cd3 O11 160.9(3) 2_646 . ?
O49 Cd3 O6 92.1(4) 2_646 . ?
O11 Cd3 O6 106.5(3) . . ?
O49 Cd3 O44 84.7(3) 2_646 2_646 ?
O11 Cd3 O44 79.4(3) . 2_646 ?
O6 Cd3 O44 131.9(5) . 2_646 ?
O49 Cd3 O19 95.9(4) 2_646 . ?
O11 Cd3 O19 79.3(3) . . ?
O6 Cd3 O19 119.3(4) . . ?
O44 Cd3 O19 108.7(5) 2_646 . ?
O49 Cd3 O7 91.1(5) 2_646 . ?
O11 Cd3 O7 96.5(4) . . ?
O6 Cd3 O7 52.4(3) . . ?
O44 Cd3 O7 79.7(5) 2_646 . ?
O19 Cd3 O7 169.5(4) . . ?
O31 Cd4 O4 159.6(3) . 1_455 ?
O31 Cd4 O25 85.9(3) . . ?
O4 Cd4 O25 80.3(3) 1_455 . ?
O31 Cd4 O36 95.5(3) . . ?
O4 Cd4 O36 104.9(3) 1_455 . ?
O25 Cd4 O36 131.4(4) . . ?
O31 Cd4 O16 91.1(4) . 2_556 ?
O4 Cd4 O16 78.1(3) 1_455 2_556 ?
O25 Cd4 O16 104.5(4) . 2_556 ?
O36 Cd4 O16 123.9(3) . 2_556 ?
O31 Cd4 O17 102.7(3) . 2_556 ?
O4 Cd4 O17 84.8(3) 1_455 2_556 ?
O25 Cd4 O17 155.8(4) . 2_556 ?
O36 Cd4 O17 70.9(4) . 2_556 ?
O16 Cd4 O17 53.4(4) 2_556 2_556 ?
O31 Cd4 O37 91.4(6) . . ?
O4 Cd4 O37 100.5(6) 1_455 . ?
O25 Cd4 O37 78.6(4) . . ?
O36 Cd4 O37 52.8(3) . . ?
O16 Cd4 O37 176.1(4) 2_556 . ?
O17 Cd4 O37 123.0(4) 2_556 . ?
O31 Cd4 Cd8 79.0(2) . . ?
O4 Cd4 Cd8 117.0(2) 1_455 . ?
O25 Cd4 Cd8 161.4(3) . . ?
O36 Cd4 Cd8 41.1(2) . . ?
O16 Cd4 Cd8 86.7(3) 2_556 . ?
O17 Cd4 Cd8 41.0(3) 2_556 . ?
O37 Cd4 Cd8 90.9(3) . . ?
O12 Cd5 O45 132.2(4) . 2_646 ?
O12 Cd5 O24 85.7(4) . . ?
O45 Cd5 O24 76.6(5) 2_646 . ?
O12 Cd5 O5 136.0(3) . 1_455 ?
O45 Cd5 O5 84.5(4) 2_646 1_455 ?
O24 Cd5 O5 132.4(4) . 1_455 ?
O12 Cd5 O4 98.9(3) . 1_455 ?
O45 Cd5 O4 128.4(4) 2_646 1_455 ?
O24 Cd5 O4 105.3(4) . 1_455 ?
O5 Cd5 O4 55.7(3) 1_455 1_455 ?
O12 Cd5 O11 53.9(3) . . ?
O45 Cd5 O11 108.1(5) 2_646 . ?
O24 Cd5 O11 130.6(4) . . ?
O5 Cd5 O11 96.7(3) 1_455 . ?
O4 Cd5 O11 107.9(3) 1_455 . ?
O12 Cd5 C28 119.6(4) . 1_455 ?
O45 Cd5 C28 107.3(4) 2_646 1_455 ?
O24 Cd5 C28 122.2(4) . 1_455 ?
O5 Cd5 C28 27.8(3) 1_455 1_455 ?
O4 Cd5 C28 27.9(3) 1_455 1_455 ?
O11 Cd5 C28 103.7(3) . 1_455 ?
O34 Cd6 O39 128.6(4) 2_645 2 ?
O34 Cd6 O47 130.8(4) 2_645 . ?
O39 Cd6 O47 90.8(4) 2 . ?
O34 Cd6 O9 87.0(3) 2_645 2_546 ?
O39 Cd6 O9 76.1(4) 2 2_546 ?
O47 Cd6 O9 136.0(4) . 2_546 ?
O34 Cd6 O46 106.3(3) 2_645 . ?
O39 Cd6 O46 123.9(4) 2 . ?
O47 Cd6 O46 54.2(3) . . ?
O9 Cd6 O46 99.1(3) 2_546 . ?
O34 Cd6 O35 56.3(3) 2_645 2_645 ?
O39 Cd6 O35 110.7(3) 2 2_645 ?
O47 Cd6 O35 85.2(3) . 2_645 ?
O9 Cd6 O35 138.8(3) 2_546 2_645 ?
O46 Cd6 O35 108.2(3) . 2_645 ?
O34 Cd6 C112 123.4(4) 2_645 . ?
O39 Cd6 C112 107.1(5) 2 . ?
O47 Cd6 C112 26.8(4) . . ?
O9 Cd6 C112 118.5(4) 2_546 . ?
O46 Cd6 C112 27.4(4) . . ?
O35 Cd6 C112 98.9(3) 2_645 . ?
O34 Cd6 C97 27.8(4) 2_645 2_645 ?
O39 Cd6 C97 124.5(4) 2 2_645 ?
O47 Cd6 C97 108.8(4) . 2_645 ?
O9 Cd6 C97 113.3(4) 2_546 2_645 ?
O46 Cd6 C97 108.8(3) . 2_645 ?
O35 Cd6 C97 28.6(3) 2_645 2_645 ?
C112 Cd6 C97 113.0(4) . 2_645 ?
O1 Cd7 O50 179.6(5) 2_656 2_646 ?
O1 Cd7 O29 94.3(5) 2_656 2_656 ?
O50 Cd7 O29 85.5(5) 2_646 2_656 ?
O1 Cd7 O20 88.2(5) 2_656 . ?
O50 Cd7 O20 92.1(4) 2_646 . ?
O29 Cd7 O20 177.3(6) 2_656 . ?
O1 Cd7 O21 89.3(4) 2_656 2_646 ?
O50 Cd7 O21 90.3(3) 2_646 2_646 ?
O29 Cd7 O21 76.9(4) 2_656 2_646 ?
O20 Cd7 O21 102.0(4) . 2_646 ?
O1 Cd7 O6 89.7(3) 2_656 . ?
O50 Cd7 O6 90.6(3) 2_646 . ?
O29 Cd7 O6 103.2(4) 2_656 . ?
O20 Cd7 O6 77.9(4) . . ?
O21 Cd7 O6 179.0(4) 2_646 . ?
O32 Cd8 O15 179.5(5) . 2_546 ?
O32 Cd8 O17 93.4(4) . 2_556 ?
O15 Cd8 O17 87.1(4) 2_546 2_556 ?
O32 Cd8 O27 87.0(4) . . ?
O15 Cd8 O27 92.5(4) 2_546 . ?
O17 Cd8 O27 178.2(5) 2_556 . ?
O32 Cd8 O36 91.3(3) . . ?
O15 Cd8 O36 89.0(4) 2_546 . ?
O17 Cd8 O36 75.6(4) 2_556 . ?
O27 Cd8 O36 102.6(3) . . ?
O32 Cd8 O41 88.2(3) . . ?
O15 Cd8 O41 91.5(4) 2_546 . ?
O17 Cd8 O41 104.0(4) 2_556 . ?
O27 Cd8 O41 77.8(3) . . ?
O36 Cd8 O41 179.4(4) . . ?
O32 Cd8 Cd1 110.9(3) . . ?
O15 Cd8 Cd1 68.6(3) 2_546 . ?
O17 Cd8 Cd1 134.1(3) 2_556 . ?
O27 Cd8 Cd1 47.3(2) . . ?
O36 Cd8 Cd1 138.5(2) . . ?
O41 Cd8 Cd1 42.1(2) . . ?
O32 Cd8 Cd4 68.6(3) . . ?
O15 Cd8 Cd4 111.9(3) 2_546 . ?
O17 Cd8 Cd4 46.2(3) 2_556 . ?
O27 Cd8 Cd4 132.5(2) . . ?
O36 Cd8 Cd4 41.7(2) . . ?
O41 Cd8 Cd4 137.7(2) . . ?
Cd1 Cd8 Cd4 179.48(4) . . ?
C44 O41 Cd8 150.8(8) . . ?
C44 O41 Cd1 98.5(7) . . ?
Cd8 O41 Cd1 95.8(3) . . ?
C97 O34 Cd6 96.7(9) . 2_655 ?
C28 O4 Cd4 134.2(8) . 1_655 ?
C28 O4 Cd5 86.7(7) . 1_655 ?
Cd4 O4 Cd5 107.0(3) 1_655 1_655 ?
C71 O12 Cd5 100.0(8) . . ?
C1 O6 Cd3 99.7(8) . . ?
C1 O6 Cd7 152.1(10) . . ?
Cd3 O6 Cd7 98.6(4) . . ?
C112 O46 Cd1 135.4(9) . . ?
C112 O46 Cd6 87.0(7) . . ?
Cd1 O46 Cd6 107.5(4) . . ?
C28 O5 Cd5 95.6(7) . 1_655 ?
C71 O11 Cd3 129.7(8) . . ?
C71 O11 Cd5 89.4(8) . . ?
Cd3 O11 Cd5 106.6(3) . . ?
C112 O47 Cd6 96.5(9) . . ?
C84 O14 Cd1 124.4(8) . 2_556 ?
C113 O36 Cd8 148.0(9) . . ?
C113 O36 Cd4 99.1(7) . . ?
Cd8 O36 Cd4 97.1(3) . . ?
C56 O44 Cd3 127.4(12) . 2_656 ?
C126 O40 Cd2 143.1(8) . 1_455 ?
C85 O32 Cd8 136.8(9) . . ?
C85 O31 Cd4 123.0(7) . . ?
C14 O10 Cd1 117.1(7) . 2_556 ?
C100 O50 Cd7 135.6(9) . 2_656 ?
C84 O15 Cd8 135.2(9) . 2_556 ?
C42 O22 Cd2 88.0(7) . 1_565 ?
C100 O49 Cd3 121.2(7) . 2_656 ?
C140 O27 Cd8 146.2(10) . . ?
C140 O27 Cd1 88.6(8) . . ?
Cd8 O27 Cd1 91.0(3) . . ?
C1 O7 Cd3 87.8(10) . . ?
C127 O30 Cd2 104.2(9) . . ?
C140 O26 Cd1 91.8(9) . . ?
C15 O2 Cd2 121.0(8) . . ?
C70 O17 Cd8 145.3(10) . 2_546 ?
C70 O17 Cd4 88.7(10) . 2_546 ?
Cd8 O17 Cd4 92.8(4) 2_546 2_546 ?
O9 C14 O10 122.2(10) . . ?
O9 C14 C11 119.1(11) . . ?
O10 C14 C11 118.6(10) . . ?
O45 C56 O44 121.2(12) . . ?
O45 C56 C53 122.1(14) . . ?
O44 C56 C53 116.2(14) . . ?
C30 C35 C34 116.7(11) . . ?
C30 C35 C29 121.9(12) . . ?
C34 C35 C29 121.3(12) . . ?
C51 C50 C55 120.0(12) . . ?
C51 C50 O43 121.4(15) . . ?
C55 C50 O43 118.6(14) . . ?
C57 O20 Cd7 143.0(10) . . ?
C124 C123 C122 119.6(11) . . ?
C124 C123 C126 122.5(12) . . ?
C122 C123 C126 117.7(10) . . ?
C57 O19 Cd3 98.8(10) . . ?
C123 C122 C121 120.7(12) . . ?
C123 C122 H12A 119.7 . . ?
C121 C122 H12A 119.7 . . ?
C47 O43 C50 116.4(10) . . ?
C5 O8 C8 115.9(10) . . ?
C11 C12 C13 118.9(11) . . ?
C11 C12 H12B 120.5 . . ?
C13 C12 H12B 120.5 . . ?
C23 O3 C19 120.7(12) . . ?
C41 C40 C38 119.6(12) . . ?
C41 C40 C42 120.0(12) . . ?
C38 C40 C42 120.3(10) . . ?
C14 O9 Cd6 112.1(9) . 2_556 ?
C75 O13 C78 117.9(10) . . ?
C27 C22 C23 120.6(12) . . ?
C27 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C7 C6 C5 118.7(12) . . ?
C7 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
C37 O23 C32 120.0(11) . . ?
C27 C26 C25 117.9(12) . . ?
C27 C26 C28 121.6(11) . . ?
C25 C26 C28 120.4(12) . . ?
O5 C28 O4 122.0(12) . . ?
O5 C28 C26 117.6(11) . . ?
O4 C28 C26 120.4(11) . . ?
O5 C28 Cd5 56.6(6) . 1_655 ?
O4 C28 Cd5 65.4(7) . 1_655 ?
C26 C28 Cd5 174.1(9) . 1_655 ?
C37 C39 C38 120.5(11) . . ?
C37 C39 H39A 119.8 . . ?
C38 C39 H39A 119.8 . . ?
C44 O42 Cd1 88.4(8) . . ?
C108 C109 C110 119.6(14) . . ?
C108 C109 C112 120.3(11) . . ?
C110 C109 C112 120.1(14) . . ?
C72 C73 C74 120.3(13) . . ?
C72 C73 H73A 119.8 . . ?
C74 C73 H73A 119.8 . . ?
C148 O53 H53A 109.5 . . ?
C36 C34 C35 120.3(15) . . ?
C36 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
C119 C115 C114 117.9(12) . . ?
C119 C115 C113 121.5(11) . . ?
C114 C115 C113 120.5(11) . . ?
C5 C4 C3 121.6(11) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C77 C76 C75 120.7(14) . . ?
C77 C76 H76A 119.7 . . ?
C75 C76 H76A 119.7 . . ?
C49 C43 C45 119.4(11) . . ?
C49 C43 C44 120.9(11) . . ?
C45 C43 C44 119.6(10) . . ?
C50 C55 C54 117.8(14) . . ?
C50 C55 H55A 121.1 . . ?
C54 C55 H55A 121.1 . . ?
C110 C111 C106 117.3(12) . . ?
C110 C111 H11A 121.3 . . ?
C106 C111 H11A 121.3 . . ?
O2 C15 O1 124.6(13) . . ?
O2 C15 C16 119.2(10) . . ?
O1 C15 C16 116.1(12) . . ?
O42 C44 O41 120.5(12) . . ?
O42 C44 C43 121.7(11) . . ?
O41 C44 C43 117.7(10) . . ?
O8 C5 C4 125.2(12) . . ?
O8 C5 C6 115.2(12) . . ?
C4 C5 C6 119.5(12) . . ?
O30 C127 O29 125.9(13) . . ?
O30 C127 C128 117.9(13) . . ?
O29 C127 C128 115.8(13) . . ?
C106 O48 C103 117.2(12) . . ?
O50 C100 O49 124.6(10) . . ?
O50 C100 C99 118.8(11) . . ?
O49 C100 C99 116.5(11) . . ?
C92 O33 C88 120.2(13) . . ?
C95 C96 C91 116.7(14) . . ?
C95 C96 H96A 121.7 . . ?
C91 C96 H96A 121.7 . . ?
C29 O24 Cd5 113.8(9) . . ?
C111 C110 C109 121.6(15) . . ?
C111 C110 H11B 119.2 . . ?
C109 C110 H11B 119.2 . . ?
O43 C47 C46 123.4(11) . . ?
O43 C47 C48 113.8(11) . . ?
C46 C47 C48 122.7(12) . . ?
C90 C98 C86 120.0(11) . . ?
C90 C98 C85 121.9(11) . . ?
C86 C98 C85 117.9(10) . . ?
O11 C71 O12 116.7(11) . . ?
O11 C71 C72 123.1(12) . . ?
O12 C71 C72 120.2(12) . . ?
C101 C99 C105 118.9(12) . . ?
C101 C99 C100 119.8(11) . . ?
C105 C99 C100 121.3(12) . . ?
C6 C7 C2 121.8(12) . . ?
C6 C7 H7A 119.1 . . ?
C2 C7 H7A 119.1 . . ?
C39 C38 C40 119.3(10) . . ?
C39 C38 H38A 120.4 . . ?
C40 C38 H38A 120.4 . . ?
C80 C81 C82 119.9(12) . . ?
C80 C81 C84 121.0(12) . . ?
C82 C81 C84 119.1(11) . . ?
C20 C21 C16 120.3(13) . . ?
C20 C21 H21A 119.8 . . ?
C16 C21 H21A 119.8 . . ?
C7 C2 C3 118.5(13) . . ?
C7 C2 C1 121.0(12) . . ?
C3 C2 C1 120.4(11) . . ?
C49 C48 C47 117.0(12) . . ?
C49 C48 H48A 121.5 . . ?
C47 C48 H48A 121.5 . . ?
C75 C74 C73 119.4(11) . . ?
C75 C74 H74A 120.3 . . ?
C73 C74 H74A 120.3 . . ?
O47 C112 O46 121.8(12) . . ?
O47 C112 C109 118.4(13) . . ?
O46 C112 C109 119.7(11) . . ?
O47 C112 Cd6 56.7(7) . . ?
O46 C112 Cd6 65.5(7) . . ?
C109 C112 Cd6 173.8(11) . . ?
C9 C8 O8 119.8(13) . . ?
C9 C8 C13 123.3(12) . . ?
O8 C8 C13 116.6(12) . . ?
C17 C16 C21 117.9(12) . . ?
C17 C16 C15 122.4(12) . . ?
C21 C16 C15 119.3(12) . . ?
C94 C93 C92 118.9(15) . . ?
C94 C93 H93A 120.6 . . ?
C92 C93 H93A 120.6 . . ?
C99 C105 C104 120.4(13) . . ?
C99 C105 H10A 119.8 . . ?
C104 C105 H10A 119.8 . . ?
C22 C27 C26 120.4(12) . . ?
C22 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C81 C82 C83 120.9(13) . . ?
C81 C82 H82A 119.6 . . ?
C83 C82 H82A 119.6 . . ?
C98 C90 C89 121.7(12) . . ?
C98 C90 H90A 119.1 . . ?
C89 C90 H90A 119.1 . . ?
C46 C45 C43 121.6(11) . . ?
C46 C45 H45A 119.2 . . ?
C43 C45 H45A 119.2 . . ?
C73 C72 C77 122.5(12) . . ?
C73 C72 C71 120.3(13) . . ?
C77 C72 C71 117.2(11) . . ?
O7 C1 O6 120.1(15) . . ?
O7 C1 C2 121.6(14) . . ?
O6 C1 C2 118.2(11) . . ?
O31 C85 O32 127.1(12) . . ?
O31 C85 C98 116.2(10) . . ?
O32 C85 C98 116.7(11) . . ?
C12 C13 C8 118.4(12) . . ?
C12 C13 H13A 120.8 . . ?
C8 C13 H13A 120.8 . . ?
C116 C114 C115 121.6(12) . . ?
C116 C114 H11C 119.2 . . ?
C115 C114 H11C 119.2 . . ?
C40 C41 C33 120.5(12) . . ?
C40 C41 H41A 119.8 . . ?
C33 C41 H41A 119.8 . . ?
C96 C95 C97 121.9(13) . . ?
C96 C95 C94 117.9(12) . . ?
C97 C95 C94 120.2(10) . . ?
C64 O18 C61 117.2(14) . . ?
C17 C18 C19 117.5(14) . . ?
C17 C18 H18A 121.3 . . ?
C19 C18 H18A 121.3 . . ?
C78 C83 C82 116.9(14) . . ?
C78 C83 H83A 121.5 . . ?
C82 C83 H83A 121.5 . . ?
C20 C19 O3 119.1(13) . . ?
C20 C19 C18 120.2(13) . . ?
O3 C19 C18 120.5(13) . . ?
C131 O28 C134 118.2(12) . . ?
C19 C20 C21 119.7(13) . . ?
C19 C20 H20A 120.1 . . ?
C21 C20 H20A 120.1 . . ?
C90 C89 C88 116.0(12) . . ?
C90 C89 H89A 122.0 . . ?
C88 C89 H89A 122.0 . . ?
O15 C84 O14 125.7(12) . . ?
O15 C84 C81 115.9(12) . . ?
O14 C84 C81 118.3(11) . . ?
C74 C75 C76 119.7(12) . . ?
C74 C75 O13 127.4(11) . . ?
C76 C75 O13 112.8(12) . . ?
C134 C135 C136 119.2(13) . . ?
C134 C135 H13B 120.4 . . ?
C136 C135 H13B 120.4 . . ?
C135 C136 C137 121.0(13) . . ?
C135 C136 H13C 119.5 . . ?
C137 C136 H13C 119.5 . . ?
O22 C42 O21 118.7(11) . . ?
O22 C42 C40 121.7(10) . . ?
O21 C42 C40 119.5(10) . . ?
C131 C132 C133 117.5(14) . . ?
C131 C132 H13D 121.3 . . ?
C133 C132 H13D 121.3 . . ?
O48 C106 C107 113.2(14) . . ?
O48 C106 C111 124.9(12) . . ?
C107 C106 C111 121.9(14) . . ?
C119 C118 C117 120.7(11) . . ?
C119 C118 H11D 119.7 . . ?
C117 C118 H11D 119.7 . . ?
C56 O45 Cd5 110.5(10) . 2_656 ?
C66 C65 C64 117.9(16) . . ?
C66 C65 H65A 121.1 . . ?
C64 C65 H65A 121.1 . . ?
C4 C3 C2 119.7(12) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C9 C10 C11 122.2(14) . . ?
C9 C10 H10B 118.9 . . ?
C11 C10 H10B 118.9 . . ?
O26 C140 O27 122.8(12) . . ?
O26 C140 C137 120.6(12) . . ?
O27 C140 C137 116.6(14) . . ?
C32 C36 C34 120.3(14) . . ?
C32 C36 H36A 119.8 . . ?
C34 C36 H36A 119.8 . . ?
C45 C46 C47 117.7(11) . . ?
C45 C46 H46A 121.1 . . ?
C47 C46 H46A 121.1 . . ?
C109 C108 C107 122.7(12) . . ?
C109 C108 H10C 118.7 . . ?
C107 C108 H10C 118.7 . . ?
C103 C104 C105 120.4(13) . . ?
C103 C104 H10D 119.8 . . ?
C105 C104 H10D 119.8 . . ?
C59 C58 C63 117.3(15) . . ?
C59 C58 C57 123.9(16) . . ?
C63 C58 C57 118.7(14) . . ?
C118 C119 C115 120.5(12) . . ?
C118 C119 H11E 119.8 . . ?
C115 C119 H11E 119.8 . . ?
C83 C78 C79 122.4(13) . . ?
C83 C78 O13 120.7(13) . . ?
C79 C78 O13 116.2(13) . . ?
C67 C66 C65 122.4(18) . . ?
C67 C66 H66A 118.8 . . ?
C65 C66 H66A 118.8 . . ?
C108 C107 C106 116.7(14) . . ?
C108 C107 H10E 121.6 . . ?
C106 C107 H10E 121.6 . . ?
C16 C17 C18 124.2(14) . . ?
C16 C17 H17A 117.9 . . ?
C18 C17 H17A 117.9 . . ?
C53 C52 C51 116.2(14) . . ?
C53 C52 H52A 121.9 . . ?
C51 C52 H52A 121.9 . . ?
C99 C101 C102 117.6(12) . . ?
C99 C101 H10F 121.2 . . ?
C102 C101 H10F 121.2 . . ?
C104 C103 C102 122.1(14) . . ?
C104 C103 O48 121.4(16) . . ?
C102 C103 O48 115.0(17) . . ?
C43 C49 C48 121.5(12) . . ?
C43 C49 H49A 119.3 . . ?
C48 C49 H49A 119.3 . . ?
C66 C67 C68 118.1(15) . . ?
C66 C67 C70 120.8(16) . . ?
C68 C67 C70 121.0(15) . . ?
C76 C77 C72 117.4(12) . . ?
C76 C77 H77A 121.3 . . ?
C72 C77 H77A 121.3 . . ?
C93 C94 C95 122.7(12) . . ?
C93 C94 H94A 118.7 . . ?
C95 C94 H94A 118.7 . . ?
C124 C125 C120 117.6(12) . . ?
C124 C125 H12C 121.2 . . ?
C120 C125 H12C 121.2 . . ?
C128 C133 C132 122.7(13) . . ?
C128 C133 H13E 118.6 . . ?
C132 C133 H13E 118.6 . . ?
C68 C69 C64 120.7(17) . . ?
C68 C69 H69A 119.6 . . ?
C64 C69 H69A 119.6 . . ?
C137 C139 C138 119.2(14) . . ?
C137 C139 H13F 120.4 . . ?
C138 C139 H13F 120.4 . . ?
C32 C31 C30 120.2(13) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C8 C9 C10 117.8(16) . . ?
C8 C9 H9A 121.1 . . ?
C10 C9 H9A 121.1 . . ?
C97 O35 Cd2 131.3(7) . 1_565 ?
C97 O35 Cd6 82.6(6) . 2_655 ?
Cd2 O35 Cd6 108.5(3) 1_565 2_655 ?
C98 C86 C87 120.5(12) . . ?
C98 C86 H86A 119.7 . . ?
C87 C86 H86A 119.7 . . ?
C135 C134 O28 116.8(14) . . ?
C135 C134 C138 121.6(13) . . ?
O28 C134 C138 121.3(14) . . ?
C134 C138 C139 119.0(14) . . ?
C134 C138 H13G 120.5 . . ?
C139 C138 H13G 120.5 . . ?
C42 O21 Cd7 151.6(9) . 2_656 ?
C42 O21 Cd2 100.4(7) . 1_565 ?
Cd7 O21 Cd2 100.1(3) 2_656 1_565 ?
C60 C59 C58 125.2(18) . . ?
C60 C59 H59A 117.4 . . ?
C58 C59 H59A 117.4 . . ?
C69 C68 C67 121.6(15) . . ?
C69 C68 H68A 119.2 . . ?
C67 C68 H68A 119.2 . . ?
C81 C80 C79 120.3(15) . . ?
C81 C80 H80A 119.9 . . ?
C79 C80 H80A 119.9 . . ?
C50 C51 C52 123.8(14) . . ?
C50 C51 H51A 118.1 . . ?
C52 C51 H51A 118.1 . . ?
C62 C63 C58 118.1(15) . . ?
C62 C63 H63A 120.9 . . ?
C58 C63 H63A 120.9 . . ?
C62 C61 O18 116.5(15) . . ?
C62 C61 C60 120.0(16) . . ?
O18 C61 C60 122.4(15) . . ?
C59 C60 C61 115.8(17) . . ?
C59 C60 H60A 122.1 . . ?
C61 C60 H60A 122.1 . . ?
C128 C129 C130 118.4(15) . . ?
C128 C129 H12D 120.8 . . ?
C130 C129 H12D 120.8 . . ?
O18 C64 C69 123(2) . . ?
O18 C64 C65 117.2(17) . . ?
C69 C64 C65 119.1(17) . . ?
C15 O1 Cd7 136.6(9) . 2_646 ?
C29 O25 Cd4 128.9(10) . . ?
C54 C53 C52 119.2(12) . . ?
C54 C53 C56 122.3(13) . . ?
C52 C53 C56 118.1(12) . . ?
C80 C79 C78 119.2(15) . . ?
C80 C79 H79A 120.4 . . ?
C78 C79 H79A 120.4 . . ?
C12 C11 C10 119.0(10) . . ?
C12 C11 C14 118.2(10) . . ?
C10 C11 C14 122.8(11) . . ?
C133 C128 C129 118.4(13) . . ?
C133 C128 C127 122.0(13) . . ?
C129 C128 C127 119.3(14) . . ?
O40 C126 O39 124.5(11) . . ?
O40 C126 C123 119.9(11) . . ?
O39 C126 C123 115.6(10) . . ?
C131 C130 C129 122.7(14) . . ?
C131 C130 H13H 118.7 . . ?
C129 C130 H13H 118.7 . . ?
C130 C131 O28 125.3(15) . . ?
C130 C131 C132 120.1(14) . . ?
O28 C131 C132 114.4(15) . . ?
C127 O29 Cd7 136.7(12) . 2_646 ?
C142 C141 H14A 109.5 . . ?
C142 C141 H14B 109.5 . . ?
H14A C141 H14B 109.5 . . ?
C142 C141 H14C 109.4 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C70 O16 Cd4 95.7(9) . 2_546 ?
C91 C92 O33 123.9(12) . . ?
C91 C92 C93 121.6(13) . . ?
O33 C92 C93 114.5(13) . . ?
C92 C91 C96 122.2(12) . . ?
C92 C91 H91A 118.9 . . ?
C96 C91 H91A 118.9 . . ?
C117 O38 C120 118.7(10) . . ?
O55 C153 C152 109.0(16) . . ?
O55 C153 H15A 109.9 . . ?
C152 C153 H15A 109.9 . . ?
O55 C153 H15B 109.9 . . ?
C152 C153 H15B 109.9 . . ?
H15A C153 H15B 108.3 . . ?
O23 C37 C39 116.8(10) . . ?
O23 C37 C33 122.0(11) . . ?
C39 C37 C33 121.2(12) . . ?
C31 C30 C35 120.5(13) . . ?
C31 C30 H30A 119.7 . . ?
C35 C30 H30A 119.7 . . ?
C153 O55 H55B 109.5 . . ?
C113 O37 Cd4 89.0(8) . . ?
O38 C117 C118 124.4(11) . . ?
O38 C117 C116 116.4(11) . . ?
C118 C117 C116 119.2(12) . . ?
C150 C147 H14D 109.5 . . ?
C150 C147 H14E 109.5 . . ?
H14D C147 H14E 109.5 . . ?
C150 C147 H14F 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
C37 C33 C41 118.9(11) . . ?
C37 C33 H33A 120.5 . . ?
C41 C33 H33A 120.5 . . ?
C120 C121 C122 117.3(13) . . ?
C120 C121 H12E 121.4 . . ?
C122 C121 H12E 121.4 . . ?
O24 C29 O25 118.5(12) . . ?
O24 C29 C35 121.4(13) . . ?
O25 C29 C35 120.1(14) . . ?
C125 C124 C123 123.3(14) . . ?
C125 C124 H12F 118.4 . . ?
C123 C124 H12F 118.4 . . ?
C36 C32 C31 121.8(12) . . ?
C36 C32 O23 119.6(14) . . ?
C31 C32 O23 118.5(13) . . ?
O20 C57 O19 124.8(17) . . ?
O20 C57 C58 115.6(17) . . ?
O19 C57 C58 119.6(14) . . ?
C114 C116 C117 119.8(11) . . ?
C114 C116 H11F 120.1 . . ?
C117 C116 H11F 120.1 . . ?
C87 C88 C89 126.0(12) . . ?
C87 C88 O33 117.8(15) . . ?
C89 C88 O33 116.0(15) . . ?
O34 C97 O35 124.3(12) . . ?
O34 C97 C95 117.8(13) . . ?
O35 C97 C95 117.9(10) . . ?
O34 C97 Cd6 55.5(7) . 2_655 ?
O35 C97 Cd6 68.9(7) . 2_655 ?
C95 C97 Cd6 173.0(9) . 2_655 ?
C152 C151 H15C 109.5 . . ?
C152 C151 H15D 109.5 . . ?
H15C C151 H15D 109.5 . . ?
C152 C151 H15E 109.5 . . ?
H15C C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
O53 C148 C150 114.2(13) . . ?
O53 C148 H14G 108.7 . . ?
C150 C148 H14G 108.7 . . ?
O53 C148 H14H 108.7 . . ?
C150 C148 H14H 108.7 . . ?
H14G C148 H14H 107.6 . . ?
C145 C144 H14I 109.5 . . ?
C145 C144 H14J 109.5 . . ?
H14I C144 H14J 109.5 . . ?
C145 C144 H14K 109.5 . . ?
H14I C144 H14K 109.5 . . ?
H14J C144 H14K 109.5 . . ?
C53 C54 C55 122.7(13) . . ?
C53 C54 H54A 118.7 . . ?
C55 C54 H54A 118.7 . . ?
C139 C137 C136 119.9(12) . . ?
C139 C137 C140 119.1(13) . . ?
C136 C137 C140 120.2(13) . . ?
C146 O52 H52B 109.5 . . ?
C151 C152 C153 113.5(14) . . ?
C151 C152 N3 109.8(12) . . ?
C153 C152 N3 106.1(12) . . ?
C151 C152 H15F 109.1 . . ?
C153 C152 H15F 109.1 . . ?
N3 C152 H15F 109.1 . . ?
N2 C150 C148 108.5(12) . . ?
N2 C150 C147 108.6(12) . . ?
C148 C150 C147 111.7(12) . . ?
N2 C150 H15G 109.3 . . ?
C148 C150 H15G 109.3 . . ?
C147 C150 H15G 109.3 . . ?
C24 C23 O3 114.2(13) . . ?
C24 C23 C22 120.1(13) . . ?
O3 C23 C22 125.8(13) . . ?
C103 C102 C101 120.4(14) . . ?
C103 C102 H10G 119.8 . . ?
C101 C102 H10G 119.8 . . ?
C24 C25 C26 120.0(14) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C61 C62 C63 122.1(17) . . ?
C61 C62 H62A 118.9 . . ?
C63 C62 H62A 118.9 . . ?
O38 C120 C121 120.2(14) . . ?
O38 C120 C125 118.4(12) . . ?
C121 C120 C125 121.5(12) . . ?
O37 C113 O36 119.0(12) . . ?
O37 C113 C115 122.8(12) . . ?
O36 C113 C115 118.1(11) . . ?
O16 C70 O17 120.5(14) . . ?
O16 C70 C67 120.2(14) . . ?
O17 C70 C67 118.9(16) . . ?
C88 C87 C86 115.5(13) . . ?
C88 C87 H87A 122.2 . . ?
C86 C87 H87A 122.2 . . ?
C23 C24 C25 120.8(15) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C144 C145 C146 108.9(18) . . ?
C144 C145 N1 103(2) . . ?
C146 C145 N1 114.8(17) . . ?
C144 C145 H14L 110.1 . . ?
C146 C145 H14L 110.1 . . ?
N1 C145 H14L 110.1 . . ?
C126 O39 Cd6 107.8(8) . 2_545 ?
O52 C146 C145 110.5(18) . . ?
O52 C146 H14M 109.6 . . ?
C145 C146 H14M 109.5 . . ?
O52 C146 H14N 109.5 . . ?
C145 C146 H14N 109.6 . . ?
H14M C146 H14N 108.1 . . ?
C143 O51 H51B 109.5 . . ?
O51 C143 C142 106(2) . . ?
O51 C143 H14O 110.5 . . ?
C142 C143 H14O 110.5 . . ?
O51 C143 H14P 110.4 . . ?
C142 C143 H14P 110.4 . . ?
H14O C143 H14P 108.6 . . ?
C141 C142 C143 109(2) . . ?
C141 C142 N4 113.8(19) . . ?
C143 C142 N4 112(2) . . ?
C141 C142 H14Q 107.4 . . ?
C143 C142 H14Q 107.4 . . ?
N4 C142 H14Q 107.4 . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         4.579
_refine_diff_density_min         -3.971
_refine_diff_density_rms         0.319
####################################################################### 
# 
# 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 1056922'
_audit_update_record             
;
2015-07-05 deposited with the CCDC.
2015-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C152 H120 Cd8 N4 O54'
_chemical_formula_weight         3765.72

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   P21

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

_cell_length_a                   17.745(5)
_cell_length_b                   16.263(4)
_cell_length_c                   26.250(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.775(4)
_cell_angle_gamma                90.00
_cell_volume                     7575(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    18239
_cell_measurement_theta_min      2.2904
_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    1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3752
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6831
_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_measurement_device_type  Saturn724+
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            80878
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.31
_diffrn_reflns_theta_max         27.52
_reflns_number_total             32308
_reflns_number_gt                24967
_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)+(0.1287P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.14(3)
_refine_ls_number_reflns         32308
_refine_ls_number_parameters     1958
_refine_ls_number_restraints     94
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0712
_refine_ls_wR_factor_ref         0.2339
_refine_ls_wR_factor_gt          0.2074
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.86439(4) 1.06462(7) 0.14287(2) 0.02244(16) Uani 1 1 d . . .
Cd2 Cd 1.36911(4) 0.56343(7) 0.35536(2) 0.02266(16) Uani 1 1 d . . .
Cd3 Cd 1.10244(5) 0.56181(7) 0.00486(3) 0.02673(18) Uani 1 1 d . . .
Cd4 Cd 1.12669(4) 0.52211(7) 0.14756(2) 0.02163(16) Uani 1 1 d . . .
Cd5 Cd 1.37099(4) 0.52784(7) 0.64341(2) 0.02478(18) Uani 1 1 d . . .
Cd6 Cd 1.25452(5) 0.54646(8) 0.75001(3) 0.02247(14) Uani 1 1 d . . .
Cd7 Cd 1.24668(5) 0.54269(8) 0.25109(3) 0.02253(15) Uani 1 1 d . . .
Cd8 Cd 1.39925(4) 0.54539(7) 0.49951(3) 0.02601(19) Uani 1 1 d . . .
O36 O 1.1827(4) 0.4991(5) 0.0714(2) 0.0286(18) Uani 1 1 d . . .
O12 O 1.1829(4) 0.4386(5) 0.2071(3) 0.0261(17) Uani 1 1 d . . .
C57 C 1.1822(6) 0.6771(8) -0.0440(3) 0.025(2) Uani 1 1 d . . .
O7 O 1.3529(5) 0.4175(5) 0.5025(3) 0.034(2) Uani 1 1 d . . .
O34 O 0.6817(5) 0.9467(5) 0.2962(3) 0.0291(18) Uani 1 1 d . . .
O27 O 1.3173(5) 0.6015(5) 0.4320(3) 0.0317(19) Uani 1 1 d . . .
O6 O 1.3152(4) 0.4910(5) 0.5680(3) 0.0254(16) Uani 1 1 d . . .
C14 C 0.9824(6) 0.5632(7) 0.0835(4) 0.026(2) Uani 1 1 d . . .
O32 O 1.0179(4) 0.5012(5) 0.0993(3) 0.0289(17) Uani 1 1 d . . .
O9 O 0.8597(5) 0.1061(7) 0.7365(3) 0.046(3) Uani 1 1 d . . .
O19 O 1.6463(5) 0.9775(6) -0.2389(4) 0.050(3) Uani 1 1 d . . .
O46 O 0.9723(5) 1.0762(6) 0.0933(3) 0.042(2) Uani 1 1 d . . .
O40 O 1.6422(5) 0.1242(6) 0.2478(3) 0.038(2) Uani 1 1 d . . .
O10 O 0.9488(4) 0.0742(5) 0.7944(3) 0.0278(16) Uani 1 1 d . . .
O29 O 0.8521(5) 0.9729(6) 0.2542(4) 0.047(2) Uani 1 1 d . . .
O37 O 1.1635(5) 0.4392(6) -0.0011(3) 0.038(2) Uani 1 1 d . . .
O15 O 1.5247(5) 0.0194(8) 0.4078(3) 0.059(3) Uani 1 1 d U . .
O25 O 1.8088(4) 0.1478(5) 0.2051(3) 0.0305(18) Uani 1 1 d . . .
O30 O 0.9415(5) 1.0029(5) 0.1983(3) 0.035(2) Uani 1 1 d . . .
O4 O 0.7587(6) 1.0066(6) 0.6656(3) 0.047(2) Uani 1 1 d . . .
C10 C 0.8835(7) 0.5338(8) 0.1490(3) 0.030(3) Uani 1 1 d . . .
H10A H 0.9166 0.4989 0.1662 0.036 Uiso 1 1 calc R . .
O42 O 1.2535(5) 0.5848(5) 0.1680(3) 0.039(2) Uani 1 1 d . . .
O45 O 1.7206(6) 1.0142(7) 0.1696(3) 0.057(3) Uani 1 1 d . . .
O33 O 0.6906(5) 0.6191(6) 0.1622(3) 0.040(2) Uani 1 1 d . . .
O23 O 1.8096(6) 0.4721(7) 0.3419(4) 0.053(3) Uani 1 1 d . . .
O24 O 1.9050(5) 0.2120(6) 0.1704(3) 0.040(2) Uani 1 1 d . . .
C114 C 1.0958(6) 1.0187(7) 0.0936(4) 0.028(2) Uani 1 1 d . . .
O13 O 1.1874(5) 0.1101(6) 0.3405(4) 0.043(2) Uani 1 1 d U . .
O2 O 1.3118(7) 0.6498(6) 0.6208(3) 0.053(3) Uani 1 1 d . . .
C25 C 1.8386(7) 0.2804(7) 0.2388(4) 0.027(2) Uani 1 1 d . . .
O31 O 1.0080(4) 0.6162(5) 0.0560(3) 0.0308(18) Uani 1 1 d . . .
O35 O 0.5886(6) 0.8813(6) 0.3286(4) 0.056(3) Uani 1 1 d . . .
O1 O 1.2294(6) 0.5832(6) 0.6690(3) 0.056(3) Uani 1 1 d . . .
O5 O 0.6797(5) 0.9374(5) 0.6157(3) 0.035(2) Uani 1 1 d . . .
O48 O 1.3065(5) 0.9736(6) 0.1592(4) 0.052(3) Uani 1 1 d . . .
C21 C 1.6173(7) 0.5474(10) 0.3531(4) 0.043(4) Uani 1 1 d . . .
H21A H 1.5834 0.5789 0.3341 0.051 Uiso 1 1 calc R . .
C9 C 0.8096(7) 0.5517(9) 0.1669(4) 0.041(3) Uani 1 1 d . . .
H9A H 0.7937 0.5265 0.1967 0.049 Uiso 1 1 calc R . .
C16 C 1.5972(6) 0.5175(8) 0.4020(4) 0.026(2) Uani 1 1 d . . .
O28 O 1.1439(7) 0.9413(6) 0.3942(4) 0.059(3) Uani 1 1 d . . .
O8 O 1.1574(6) 0.1449(5) 0.6067(3) 0.048(3) Uani 1 1 d . . .
O41 O 1.1733(5) 0.6585(7) 0.1215(3) 0.046(3) Uani 1 1 d . . .
C72 C 1.3164(7) 0.4203(8) 0.5462(4) 0.031(3) Uani 1 1 d . . .
C53 C 1.2693(7) 0.7404(7) 0.4378(4) 0.029(3) Uani 1 1 d . . .
C140 C 1.4810(7) 0.0682(9) 0.4265(4) 0.037(3) Uani 1 1 d U . .
O11 O 1.0769(6) 0.3830(6) 0.1808(3) 0.046(2) Uani 1 1 d . . .
C86 C 1.2322(7) 0.3641(9) 0.0605(4) 0.036(3) Uani 1 1 d . . .
C11 C 0.9021(7) 0.5732(7) 0.1034(4) 0.030(2) Uani 1 1 d . . .
C81 C 0.9877(6) 0.1202(6) 0.7132(4) 0.023(2) Uani 1 1 d . . .
O22 O 1.4993(6) 0.4866(7) 0.4600(4) 0.057(3) Uani 1 1 d . . .
O44 O 1.8003(5) 0.9480(5) 0.1204(3) 0.035(2) Uani 1 1 d . . .
C119 C 1.1099(7) 1.0376(8) 0.1440(4) 0.033(3) Uani 1 1 d . . .
H11A H 1.0716 1.0605 0.1633 0.040 Uiso 1 1 calc R . .
O14 O 1.5003(7) 0.1072(7) 0.4614(5) 0.080(4) Uani 1 1 d . . .
C56 C 1.3152(6) 0.6661(7) 0.4574(4) 0.023(2) Uani 1 1 d . . .
C134 C 1.2581(7) 0.0977(8) 0.3611(5) 0.037(3) Uani 1 1 d . . .
O47 O 1.0075(5) 1.0050(6) 0.0257(3) 0.039(2) Uani 1 1 d . . .
C80 C 1.0604(6) 0.1302(7) 0.7292(4) 0.029(2) Uani 1 1 d . . .
H80A H 1.0718 0.1303 0.7639 0.035 Uiso 1 1 calc R . .
C85 C 1.1877(8) 0.4346(8) 0.0424(4) 0.038(3) Uani 1 1 d . . .
C51 C 1.1719(7) 0.7954(8) 0.3821(4) 0.033(3) Uani 1 1 d U . .
H51A H 1.1334 0.7873 0.3582 0.040 Uiso 1 1 calc R . .
C49 C 1.0530(6) 0.9530(7) 0.2678(4) 0.029(2) Uani 1 1 d . . .
H49A H 1.0674 0.9545 0.2339 0.035 Uiso 1 1 calc R . .
O55 O 1.0387(4) 0.8552(5) 0.9947(3) 0.0316(18) Uani 1 1 d . . .
H55B H 1.0258 0.9014 1.0035 0.047 Uiso 1 1 calc R . .
C94 C 1.4395(7) 0.1331(8) 0.2299(4) 0.033(3) Uani 1 1 d . . .
H94A H 1.4260 0.1270 0.2638 0.039 Uiso 1 1 calc R . .
C88 C 1.3174(8) 0.2992(9) 0.1196(5) 0.042(3) Uani 1 1 d . . .
H88A H 1.3471 0.3009 0.1491 0.050 Uiso 1 1 calc R . .
C77 C 1.2234(8) 0.3561(7) 0.6005(4) 0.036(3) Uani 1 1 d . . .
H77A H 1.2146 0.4075 0.6147 0.043 Uiso 1 1 calc R . .
C58 C 1.2797(6) 0.7365(8) -0.1028(4) 0.032(3) Uani 1 1 d . . .
H58A H 1.2867 0.6849 -0.1173 0.039 Uiso 1 1 calc R . .
C127 C 1.1354(7) 0.3810(8) 0.2067(4) 0.028(2) Uani 1 1 d . . .
C5 C 0.6831(6) 0.6836(8) 0.1960(4) 0.030(3) Uani 1 1 d . . .
C112 C 1.7353(8) 0.9564(7) 0.1357(4) 0.033(3) Uani 1 1 d . . .
C128 C 1.1511(7) 0.3069(7) 0.2414(4) 0.027(2) Uani 1 1 d . . .
C100 C 1.3057(7) 0.6877(8) 0.1171(4) 0.030(3) Uani 1 1 d . . .
C52 C 1.2225(7) 0.7280(8) 0.3981(5) 0.035(3) Uani 1 1 d . . .
H52A H 1.2220 0.6780 0.3809 0.042 Uiso 1 1 calc R . .
C102 C 1.3581(7) 0.7741(8) 0.0496(4) 0.033(3) Uani 1 1 d . . .
H10C H 1.3513 0.8052 0.0202 0.040 Uiso 1 1 calc R . .
C131 C 1.1111(7) 0.1805(8) 0.2817(4) 0.032(3) Uani 1 1 d . . .
H13A H 1.0737 0.1414 0.2869 0.038 Uiso 1 1 calc R . .
C17 C 1.6528(7) 0.4698(8) 0.4301(4) 0.033(3) Uani 1 1 d . . .
H17A H 1.6422 0.4477 0.4619 0.039 Uiso 1 1 calc R . .
C4 C 0.7381(7) 0.7438(8) 0.2031(5) 0.035(3) Uani 1 1 d . . .
H4A H 0.7828 0.7416 0.1850 0.043 Uiso 1 1 calc R . .
C71 C 1.2763(6) 0.3493(8) 0.5638(4) 0.024(2) Uani 1 1 d . . .
C109 C 1.6724(8) 0.9069(8) 0.1154(4) 0.036(3) Uani 1 1 d . . .
C7 C 0.6032(8) 0.7491(8) 0.2550(5) 0.043(3) Uani 1 1 d . . .
H7A H 0.5585 0.7500 0.2731 0.052 Uiso 1 1 calc R . .
C95 C 1.5152(6) 0.1294(8) 0.2182(4) 0.030(3) Uani 1 1 d . . .
C47 C 1.0893(9) 0.9396(7) 0.3551(5) 0.043(4) Uani 1 1 d . . .
C132 C 1.1794(7) 0.1737(7) 0.3087(5) 0.036(3) Uani 1 1 d . . .
C84 C 0.9275(7) 0.0987(6) 0.7506(4) 0.029(3) Uani 1 1 d . . .
C115 C 1.1515(7) 0.9789(10) 0.0662(5) 0.046(4) Uani 1 1 d . . .
H11B H 1.1410 0.9620 0.0331 0.055 Uiso 1 1 calc R . .
C74 C 1.2490(9) 0.2022(9) 0.5595(5) 0.047(4) Uani 1 1 d . . .
H74A H 1.2591 0.1499 0.5470 0.057 Uiso 1 1 calc R . .
C98 C 1.5712(7) 0.1087(8) 0.2572(4) 0.029(3) Uani 1 1 d . . .
C120 C 1.3112(7) 0.9074(7) 0.1925(4) 0.034(3) Uani 1 1 d . . .
C30 C 1.1793(8) 0.6831(8) 0.6154(4) 0.040(3) Uani 1 1 d . . .
C27 C 1.7580(6) 0.3483(8) 0.2987(4) 0.028(2) Uani 1 1 d . . .
H27A H 1.7120 0.3521 0.3151 0.034 Uiso 1 1 calc R . .
O20 O 1.5580(5) 0.9975(5) -0.3011(3) 0.0287(17) Uani 1 1 d . . .
C41 C 0.8634(9) 0.8158(9) 0.5469(5) 0.053(4) Uani 1 1 d . . .
H41A H 0.8570 0.7815 0.5189 0.063 Uiso 1 1 calc R . .
O52 O 0.4679(10) 1.2594(11) 0.5051(7) 0.145(7) Uani 1 1 d DU . .
H52B H 0.4914 1.2213 0.4924 0.218 Uiso 1 1 calc R . .
C61 C 1.2548(7) 0.8930(8) -0.0623(4) 0.038(3) Uani 1 1 d . . .
H61A H 1.2464 0.9456 -0.0497 0.045 Uiso 1 1 calc R . .
C99 C 1.2392(7) 0.6414(7) 0.1356(4) 0.028(3) Uani 1 1 d . . .
C29 C 1.2435(10) 0.6346(8) 0.6373(4) 0.045(4) Uani 1 1 d . . .
C129 C 1.2199(7) 0.2992(7) 0.2679(4) 0.032(3) Uani 1 1 d . . .
H12A H 1.2572 0.3385 0.2632 0.038 Uiso 1 1 calc R . .
N2 N 0.9447(6) 1.2706(6) 0.9099(4) 0.035(2) Uani 1 1 d . . .
C87 C 1.2801(8) 0.3637(8) 0.1059(4) 0.032(3) Uani 1 1 d . . .
H87A H 1.2840 0.4112 0.1255 0.039 Uiso 1 1 calc R . .
C55 C 1.2335(9) 0.8798(8) 0.4455(5) 0.051(4) Uani 1 1 d . . .
H55A H 1.2386 0.9297 0.4625 0.061 Uiso 1 1 calc R . .
O17 O 1.1859(5) 0.6083(5) -0.0669(3) 0.0332(19) Uani 1 1 d . . .
C105 C 1.3758(7) 0.6750(9) 0.1372(4) 0.043(4) Uani 1 1 d . . .
H10D H 1.3804 0.6450 0.1673 0.051 Uiso 1 1 calc R . .
C28 C 1.8523(5) 0.2086(6) 0.2024(4) 0.0165(18) Uani 1 1 d . . .
C1 C 0.6364(10) 0.8803(8) 0.2978(5) 0.049(4) Uani 1 1 d . . .
C138 C 1.3465(8) 0.1127(7) 0.4318(5) 0.038(3) Uani 1 1 d . . .
H13B H 1.3561 0.1284 0.4653 0.046 Uiso 1 1 calc R . .
C3 C 0.7257(8) 0.8065(7) 0.2371(4) 0.036(3) Uani 1 1 d . . .
H3A H 0.7630 0.8456 0.2429 0.043 Uiso 1 1 calc R . .
C8 C 0.7613(7) 0.6041(8) 0.1422(5) 0.038(3) Uani 1 1 d . . .
C135 C 1.3126(8) 0.0563(11) 0.3350(5) 0.054(4) Uani 1 1 d . . .
H13C H 1.3022 0.0353 0.3028 0.064 Uiso 1 1 calc R . .
C26 C 1.7721(7) 0.2841(7) 0.2664(4) 0.031(3) Uani 1 1 d . . .
H26A H 1.7367 0.2423 0.2628 0.037 Uiso 1 1 calc R . .
O43 O 1.4900(6) 0.7921(8) 0.0450(3) 0.058(3) Uani 1 1 d . . .
O3 O 0.9951(6) 0.7990(9) 0.5420(3) 0.062(3) Uani 1 1 d . . .
C122 C 1.3968(7) 0.8356(7) 0.2523(5) 0.038(3) Uani 1 1 d . . .
H12B H 1.4424 0.8316 0.2701 0.046 Uiso 1 1 calc R . .
C79 C 1.1194(7) 0.1407(8) 0.6934(5) 0.035(3) Uani 1 1 d . . .
H79A H 1.1696 0.1454 0.7035 0.042 Uiso 1 1 calc R . .
C75 C 1.1954(8) 0.2134(8) 0.5965(4) 0.038(3) Uani 1 1 d . . .
C50 C 1.1848(8) 0.8739(8) 0.4051(4) 0.037(3) Uani 1 1 d . . .
C64 C 1.3849(8) 0.9458(9) -0.2009(5) 0.040(3) Uani 1 1 d . . .
H64A H 1.3359 0.9363 -0.2125 0.048 Uiso 1 1 calc R . .
C139 C 1.2765(8) 0.1252(9) 0.4087(6) 0.047(4) Uani 1 1 d . . .
H13D H 1.2401 0.1538 0.4268 0.056 Uiso 1 1 calc R . .
C101 C 1.2953(8) 0.7391(8) 0.0746(5) 0.038(3) Uani 1 1 d . . .
H10E H 1.2468 0.7504 0.0627 0.046 Uiso 1 1 calc R . .
C67 C 1.5376(9) 0.9675(10) -0.1678(5) 0.050(4) Uani 1 1 d . . .
H67A H 1.5870 0.9780 -0.1573 0.060 Uiso 1 1 calc R . .
C73 C 1.2885(8) 0.2716(7) 0.5408(4) 0.041(3) Uani 1 1 d . . .
H73A H 1.3218 0.2662 0.5140 0.049 Uiso 1 1 calc R . .
C89 C 1.3140(8) 0.2280(9) 0.0917(5) 0.043(3) Uani 1 1 d . . .
C59 C 1.3229(9) 0.8056(8) -0.1188(5) 0.047(4) Uani 1 1 d . . .
H59A H 1.3596 0.7994 -0.1435 0.057 Uiso 1 1 calc R . .
C78 C 1.0976(7) 0.1436(8) 0.6436(4) 0.034(3) Uani 1 1 d . . .
C45 C 0.9570(8) 0.9625(10) 0.3329(5) 0.048(4) Uani 1 1 d . . .
H45A H 0.9078 0.9742 0.3423 0.058 Uiso 1 1 calc R . .
C60 C 1.3098(7) 0.8830(8) -0.0972(5) 0.034(3) Uani 1 1 d . . .
C96 C 1.5358(9) 0.1405(9) 0.1690(4) 0.043(3) Uani 1 1 d . . .
H96A H 1.5863 0.1417 0.1601 0.052 Uiso 1 1 calc R . .
C31 C 1.1889(8) 0.7329(8) 0.5699(4) 0.041(3) Uani 1 1 d . . .
H31A H 1.2365 0.7382 0.5559 0.049 Uiso 1 1 calc R . .
O39 O 1.5488(5) 0.0815(6) 0.3003(3) 0.042(2) Uani 1 1 d . . .
C6 C 0.6140(8) 0.6894(8) 0.2226(5) 0.041(3) Uani 1 1 d . . .
H6A H 0.5764 0.6505 0.2169 0.049 Uiso 1 1 calc R . .
C82 C 0.9703(8) 0.1285(9) 0.6626(5) 0.042(3) Uani 1 1 d . . .
H82A H 0.9200 0.1313 0.6524 0.050 Uiso 1 1 calc R . .
C116 C 1.2195(7) 0.9645(8) 0.0862(5) 0.037(3) Uani 1 1 d . . .
H11C H 1.2569 0.9404 0.0668 0.044 Uiso 1 1 calc R . .
C13 C 0.7806(8) 0.6402(9) 0.0953(6) 0.047(4) Uani 1 1 d . . .
H13E H 0.7475 0.6750 0.0780 0.057 Uiso 1 1 calc R . .
C76 C 1.1815(8) 0.2890(8) 0.6177(5) 0.035(3) Uani 1 1 d . . .
H76A H 1.1453 0.2954 0.6427 0.042 Uiso 1 1 calc R . .
C63 C 1.4024(9) 0.9510(8) -0.1472(5) 0.044(3) Uani 1 1 d . . .
C130 C 1.2331(7) 0.2352(8) 0.3004(5) 0.039(3) Uani 1 1 d . . .
H13F H 1.2792 0.2324 0.3176 0.046 Uiso 1 1 calc R . .
C48 C 1.1065(7) 0.9422(8) 0.3076(5) 0.034(3) Uani 1 1 d . . .
H48A H 1.1569 0.9367 0.2990 0.041 Uiso 1 1 calc R . .
C23 C 1.8810(6) 0.4046(8) 0.2799(4) 0.028(2) Uani 1 1 d . . .
H23A H 1.9174 0.4452 0.2842 0.033 Uiso 1 1 calc R . .
C46 C 1.0134(7) 0.9452(9) 0.3704(5) 0.043(3) Uani 1 1 d . . .
H46A H 1.0006 0.9377 0.4043 0.052 Uiso 1 1 calc R . .
C93 C 1.3827(8) 0.1455(9) 0.1940(5) 0.044(3) Uani 1 1 d . . .
H93A H 1.3322 0.1476 0.2029 0.053 Uiso 1 1 calc R . .
C97 C 1.4776(9) 0.1502(13) 0.1316(5) 0.062(5) Uani 1 1 d . . .
H97A H 1.4903 0.1537 0.0974 0.075 Uiso 1 1 calc R . .
C18 C 1.7216(7) 0.4584(8) 0.4079(5) 0.035(3) Uani 1 1 d . . .
H18A H 1.7586 0.4300 0.4261 0.042 Uiso 1 1 calc R . .
C40 C 0.8000(9) 0.8567(8) 0.5684(4) 0.044(4) Uani 1 1 d . . .
H40A H 0.7526 0.8521 0.5532 0.052 Uiso 1 1 calc R . .
C68 C 1.4740(10) 0.9534(11) -0.1304(5) 0.061(5) Uani 1 1 d . . .
H68A H 1.4848 0.9464 -0.0959 0.074 Uiso 1 1 calc R . .
C108 C 1.6776(7) 0.8648(9) 0.0720(5) 0.042(3) Uani 1 1 d . . .
H10F H 1.7241 0.8624 0.0561 0.051 Uiso 1 1 calc R . .
C36 C 0.9350(9) 0.8276(10) 0.5685(5) 0.052(4) Uani 1 1 d . . .
C32 C 1.1301(8) 0.7711(10) 0.5479(5) 0.048(4) Uani 1 1 d . . .
H32A H 1.1372 0.8021 0.5186 0.057 Uiso 1 1 calc R . .
C125 C 1.2553(7) 0.8521(7) 0.2025(5) 0.034(3) Uani 1 1 d . . .
H12C H 1.2075 0.8591 0.1882 0.041 Uiso 1 1 calc R . .
C91 C 1.2259(7) 0.2887(8) 0.0344(4) 0.033(3) Uani 1 1 d . . .
H91A H 1.1942 0.2845 0.0060 0.040 Uiso 1 1 calc R . .
C133 C 1.0977(8) 0.2434(7) 0.2477(5) 0.036(3) Uani 1 1 d . . .
H13G H 1.0530 0.2441 0.2288 0.044 Uiso 1 1 calc R . .
C62 C 1.2121(8) 0.8316(8) -0.0450(4) 0.037(3) Uani 1 1 d . . .
H62A H 1.1744 0.8411 -0.0214 0.044 Uiso 1 1 calc R . .
N4 N 0.4676(12) 1.2478(11) 0.6133(6) 0.102(7) Uani 1 1 d U . .
C83 C 1.0237(8) 0.1327(8) 0.6277(4) 0.037(3) Uani 1 1 d . . .
H83A H 1.0116 0.1285 0.5932 0.044 Uiso 1 1 calc R . .
C54 C 1.2754(8) 0.8131(9) 0.4615(5) 0.049(4) Uani 1 1 d . . .
H54A H 1.3084 0.8187 0.4891 0.059 Uiso 1 1 calc R . .
O26 O 1.3508(5) 0.6749(5) 0.4991(3) 0.0302(19) Uani 1 1 d . . .
N1 N 1.0370(6) 0.8274(6) 0.8893(4) 0.034(2) Uani 1 1 d . . .
C107 C 1.6166(7) 0.8243(10) 0.0492(5) 0.044(3) Uani 1 1 d U . .
H10G H 1.6225 0.7947 0.0192 0.053 Uiso 1 1 calc R . .
O51 O 0.5837(10) 1.2810(10) 0.4109(6) 0.111(5) Uani 1 1 d DU . .
H51B H 0.6206 1.2512 0.4149 0.167 Uiso 1 1 calc R . .
C110 C 1.5997(9) 0.9163(10) 0.1361(5) 0.048(4) Uani 1 1 d . . .
H11D H 1.5916 0.9518 0.1633 0.058 Uiso 1 1 calc R . .
C34 C 1.0467(10) 0.7149(10) 0.6132(5) 0.057(5) Uani 1 1 d . . .
H34A H 0.9993 0.7040 0.6262 0.069 Uiso 1 1 calc R . .
C35 C 1.1106(10) 0.6837(12) 0.6353(5) 0.062(5) Uani 1 1 d . . .
H35A H 1.1057 0.6605 0.6675 0.075 Uiso 1 1 calc R . .
C37 C 0.9400(9) 0.8725(9) 0.6131(4) 0.046(4) Uani 1 1 d . . .
H37A H 0.9866 0.8753 0.6296 0.055 Uiso 1 1 calc R . .
C106 C 1.5516(7) 0.8289(10) 0.0706(5) 0.041(3) Uani 1 1 d U . .
O50 O 1.3086(5) 0.6468(5) 0.2953(3) 0.0316(19) Uani 1 1 d . . .
C33 C 1.0561(8) 0.7649(13) 0.5693(5) 0.058(5) Uani 1 1 d . . .
O38 O 1.3490(7) 0.1531(6) 0.1048(4) 0.060(3) Uani 1 1 d . . .
C104 C 1.4445(8) 0.7066(10) 0.1137(6) 0.062(5) Uani 1 1 d . . .
H10H H 1.4929 0.6937 0.1252 0.074 Uiso 1 1 calc R . .
C111 C 1.5379(9) 0.8692(12) 0.1141(5) 0.062(5) Uani 1 1 d . . .
H11E H 1.4910 0.8672 0.1294 0.074 Uiso 1 1 calc R . .
C123 C 1.3415(7) 0.7762(7) 0.2591(4) 0.031(3) Uani 1 1 d . . .
C2 C 0.6560(7) 0.8122(7) 0.2637(5) 0.029(3) Uani 1 1 d . . .
O16 O 1.1435(5) 0.6904(5) -0.0053(3) 0.034(2) Uani 1 1 d . . .
C44 C 0.9774(6) 0.9613(7) 0.2813(4) 0.026(2) Uani 1 1 d U . .
C137 C 1.4000(6) 0.0767(8) 0.4032(4) 0.032(3) Uani 1 1 d . . .
C152 C 0.9782(9) 0.8153(9) 0.9724(5) 0.049(3) Uani 1 1 d U . .
H15A H 0.9389 0.8550 0.9647 0.059 Uiso 1 1 calc R . .
H15B H 0.9581 0.7757 0.9963 0.059 Uiso 1 1 calc R . .
C113 C 1.0178(7) 1.0346(7) 0.0698(4) 0.028(2) Uani 1 1 d . . .
O18 O 1.3463(7) 0.9555(7) -0.1111(4) 0.067(4) Uani 1 1 d . . .
C24 C 1.8934(7) 0.3377(7) 0.2456(4) 0.033(3) Uani 1 1 d . . .
H24A H 1.9385 0.3335 0.2281 0.039 Uiso 1 1 calc R . .
C150 C 0.9284(7) 0.7348(7) 0.8960(4) 0.036(3) Uani 1 1 d . . .
H15C H 0.9435 0.7083 0.8651 0.054 Uiso 1 1 calc R . .
H15D H 0.8937 0.7783 0.8881 0.054 Uiso 1 1 calc R . .
H15E H 0.9045 0.6955 0.9178 0.054 Uiso 1 1 calc R . .
O21 O 1.4770(5) 0.5861(6) 0.4028(3) 0.046(2) Uani 1 1 d . . .
O49 O 1.4123(6) 0.7034(7) 0.3239(5) 0.079(4) Uani 1 1 d . . .
C144 C 0.5404(18) 1.346(2) 0.6153(10) 0.156(11) Uani 1 1 d U . .
H14A H 0.5490 1.3174 0.6468 0.234 Uiso 1 1 calc R . .
H14B H 0.4947 1.3774 0.6174 0.234 Uiso 1 1 calc R . .
H14C H 0.5818 1.3824 0.6090 0.234 Uiso 1 1 calc R . .
C118 C 1.1803(7) 1.0230(9) 0.1670(4) 0.039(3) Uani 1 1 d . . .
H11F H 1.1900 1.0377 0.2007 0.047 Uiso 1 1 calc R . .
C124 C 1.2705(6) 0.7838(7) 0.2348(4) 0.028(2) Uani 1 1 d . . .
H12D H 1.2336 0.7441 0.2400 0.034 Uiso 1 1 calc R . .
C149 C 1.0639(9) 1.3171(9) 0.8710(4) 0.049(4) Uani 1 1 d . . .
H14D H 1.0834 1.2618 0.8667 0.059 Uiso 1 1 calc R . .
H14E H 1.0856 1.3517 0.8450 0.059 Uiso 1 1 calc R . .
C148 C 0.9792(8) 1.3159(7) 0.8646(4) 0.035(3) Uani 1 1 d . . .
H14F H 0.9601 1.3725 0.8634 0.042 Uiso 1 1 calc R . .
C43 C 0.9182(6) 0.9796(7) 0.2402(5) 0.031(3) Uani 1 1 d . . .
C136 C 1.3841(7) 0.0458(10) 0.3574(4) 0.042(4) Uani 1 1 d . . .
H13H H 1.4210 0.0169 0.3400 0.051 Uiso 1 1 calc R . .
C151 C 0.9994(7) 0.7713(7) 0.9239(4) 0.036(3) Uani 1 1 d . . .
H15F H 1.0339 0.7262 0.9325 0.043 Uiso 1 1 calc R . .
C38 C 0.8835(9) 0.9113(9) 0.6336(5) 0.051(4) Uani 1 1 d . . .
H38A H 0.8910 0.9440 0.6623 0.061 Uiso 1 1 calc R . .
C65 C 1.4411(7) 0.9550(7) -0.2332(4) 0.030(2) Uani 1 1 d . . .
H65A H 1.4296 0.9558 -0.2678 0.036 Uiso 1 1 calc R . .
N3 N 0.4320(11) 1.3278(13) 0.4140(5) 0.099(7) Uani 1 1 d . . .
C42 C 0.7475(10) 0.9484(8) 0.6324(4) 0.048(4) Uani 1 1 d . . .
C92 C 1.4052(8) 0.1544(9) 0.1446(5) 0.040(3) Uani 1 1 d . . .
C117 C 1.2339(7) 0.9867(8) 0.1384(4) 0.036(3) Uani 1 1 d . . .
C126 C 1.3564(8) 0.7075(7) 0.2928(5) 0.039(3) Uani 1 1 d . . .
C143 C 0.5515(18) 1.2668(14) 0.3627(9) 0.22(2) Uani 1 1 d D . .
H14G H 0.5367 1.2098 0.3582 0.263 Uiso 1 1 calc R . .
H14H H 0.5849 1.2830 0.3355 0.263 Uiso 1 1 calc R . .
C15 C 1.5195(8) 0.5308(8) 0.4227(5) 0.040(3) Uani 1 1 d . . .
C147 C 0.9601(10) 1.2742(11) 0.8172(5) 0.061(5) Uani 1 1 d . . .
H14I H 0.9064 1.2743 0.8122 0.092 Uiso 1 1 calc R . .
H14J H 0.9779 1.2185 0.8187 0.092 Uiso 1 1 calc R . .
H14K H 0.9834 1.3021 0.7893 0.092 Uiso 1 1 calc R . .
C69 C 1.5786(9) 0.9799(7) -0.2559(4) 0.041(3) Uani 1 1 d . . .
C12 C 0.8517(7) 0.6214(8) 0.0757(4) 0.034(3) Uani 1 1 d . . .
H12E H 0.8652 0.6413 0.0439 0.041 Uiso 1 1 calc R . .
C22 C 1.8136(8) 0.4083(8) 0.3069(4) 0.035(3) Uani 1 1 d . . .
O53 O 1.0849(7) 1.3463(9) 0.9188(3) 0.086(5) Uani 1 1 d . . .
H53A H 1.1195 1.3793 0.9159 0.128 Uiso 1 1 calc R . .
C70 C 1.2268(7) 0.7486(8) -0.0647(4) 0.029(3) Uani 1 1 d . . .
C39 C 0.8098(7) 0.9026(8) 0.6112(4) 0.031(3) Uani 1 1 d . . .
C90 C 1.2664(7) 0.2210(10) 0.0507(4) 0.039(3) Uani 1 1 d . . .
H90A H 1.2612 0.1709 0.0339 0.047 Uiso 1 1 calc R . .
C103 C 1.4289(8) 0.7615(10) 0.0695(5) 0.044(3) Uani 1 1 d U . .
C66 C 1.5161(7) 0.9635(8) -0.2183(4) 0.033(3) Uani 1 1 d . . .
C121 C 1.3844(7) 0.9009(8) 0.2192(5) 0.039(3) Uani 1 1 d . . .
H12F H 1.4218 0.9400 0.2139 0.047 Uiso 1 1 calc R . .
C141 C 0.4845(13) 1.3228(8) 0.3663(5) 0.083(7) Uani 1 1 d . . .
H14L H 0.5010 1.3787 0.3582 0.100 Uiso 1 1 calc R . .
C142 C 0.4335(13) 1.2964(15) 0.3268(8) 0.103(8) Uani 1 1 d . . .
H14M H 0.4600 1.2923 0.2953 0.155 Uiso 1 1 calc R . .
H14N H 0.3933 1.3355 0.3232 0.155 Uiso 1 1 calc R . .
H14O H 0.4131 1.2436 0.3355 0.155 Uiso 1 1 calc R . .
C19 C 1.7376(7) 0.4857(8) 0.3624(4) 0.032(3) Uani 1 1 d U . .
C20 C 1.6867(8) 0.5294(9) 0.3344(4) 0.043(3) Uani 1 1 d . . .
H20A H 1.6994 0.5474 0.3020 0.051 Uiso 1 1 calc R . .
C146 C 0.5187(10) 1.3183(11) 0.5239(8) 0.155(15) Uani 1 1 d D . .
H14P H 0.4968 1.3729 0.5220 0.186 Uiso 1 1 calc R . .
H14Q H 0.5648 1.3178 0.5045 0.186 Uiso 1 1 calc R . .
C145 C 0.534(2) 1.294(2) 0.5790(9) 0.165(11) Uiso 1 1 d DU . .
H14R H 0.5794 1.2594 0.5798 0.198 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
Cd1 O30 2.224(8) . ?
Cd1 O44 2.285(8) 1_455 ?
Cd1 O17 2.286(8) 2_755 ?
Cd1 O46 2.337(9) . ?
Cd1 O25 2.350(8) 1_465 ?
Cd1 O24 2.602(10) 1_465 ?
Cd2 O20 2.214(7) 2_845 ?
Cd2 O27 2.309(7) . ?
Cd2 O21 2.299(9) . ?
Cd2 O5 2.355(8) 2_746 ?
Cd2 O50 2.330(8) . ?
Cd2 O4 2.504(10) 2_746 ?
Cd2 O49 2.544(10) . ?
Cd3 O16 2.232(8) . ?
Cd3 O37 2.276(9) . ?
Cd3 O47 2.293(9) 2_745 ?
Cd3 O31 2.335(8) . ?
Cd3 O36 2.460(7) . ?
Cd3 O17 2.528(8) . ?
Cd3 C57 2.686(12) . ?
Cd3 C85 2.739(13) . ?
Cd4 O10 2.211(7) 2_756 ?
Cd4 O12 2.289(7) . ?
Cd4 O36 2.275(7) . ?
Cd4 O32 2.321(7) . ?
Cd4 O41 2.467(11) . ?
Cd4 O42 2.522(9) . ?
Cd4 O11 2.585(9) . ?
Cd4 C127 2.773(12) . ?
Cd4 Cd7 3.4461(12) . ?
Cd5 O39 2.216(8) 2_856 ?
Cd5 O34 2.273(7) 2_746 ?
Cd5 O6 2.281(7) . ?
Cd5 O15 2.307(9) 2_856 ?
Cd5 O2 2.318(10) . ?
Cd5 O35 2.591(9) 2_746 ?
Cd6 O40 2.227(9) 2_856 ?
Cd6 O45 2.214(8) 2_846 ?
Cd6 O1 2.248(8) . ?
Cd6 O29 2.239(9) 2_746 ?
Cd6 O25 2.324(8) 2_856 ?
Cd6 O34 2.328(8) 2_746 ?
Cd7 O9 2.179(9) 2_756 ?
Cd7 O19 2.203(10) 2_845 ?
Cd7 O4 2.266(8) 2_746 ?
Cd7 O42 2.292(7) . ?
Cd7 O12 2.332(7) . ?
Cd7 O50 2.320(7) . ?
Cd8 O26 2.275(8) . ?
Cd8 O7 2.238(8) . ?
Cd8 O14 2.279(12) 2_856 ?
Cd8 O22 2.279(10) . ?
Cd8 O27 2.453(8) . ?
Cd8 O6 2.513(7) . ?
Cd8 C56 2.694(11) . ?
O36 C85 1.301(14) . ?
O12 C127 1.260(13) . ?
C57 O16 1.253(13) . ?
C57 O17 1.273(14) . ?
C57 C70 1.512(17) . ?
O7 C72 1.328(14) . ?
O34 C1 1.348(16) . ?
O34 Cd5 2.273(7) 2_756 ?
O34 Cd6 2.328(8) 2_756 ?
O27 C56 1.245(14) . ?
O6 C72 1.284(15) . ?
C14 O31 1.217(12) . ?
C14 O32 1.257(13) . ?
C14 C11 1.533(16) . ?
O9 C84 1.260(14) . ?
O9 Cd7 2.179(9) 2_746 ?
O19 C69 1.276(17) . ?
O19 Cd7 2.203(10) 2_855 ?
O46 C113 1.226(14) . ?
O40 C98 1.311(14) . ?
O40 Cd6 2.227(9) 2_846 ?
O10 C84 1.270(12) . ?
O10 Cd4 2.211(7) 2_746 ?
O29 C43 1.240(15) . ?
O29 Cd6 2.239(9) 2_756 ?
O37 C85 1.217(13) . ?
O15 C140 1.219(17) . ?
O15 Cd5 2.307(9) 2_846 ?
O25 C28 1.257(12) . ?
O25 Cd6 2.324(8) 2_846 ?
O25 Cd1 2.350(8) 1_645 ?
O30 C43 1.238(14) . ?
O4 C42 1.301(15) . ?
O4 Cd7 2.266(8) 2_756 ?
O4 Cd2 2.504(10) 2_756 ?
C10 C11 1.399(14) . ?
C10 C9 1.429(16) . ?
C10 H10A 0.9300 . ?
O42 C99 1.276(14) . ?
O45 C112 1.322(15) . ?
O45 Cd6 2.214(8) 2_856 ?
O33 C8 1.388(14) . ?
O33 C5 1.383(13) . ?
O23 C22 1.389(14) . ?
O23 C19 1.411(14) . ?
O24 C28 1.267(12) . ?
O24 Cd1 2.602(10) 1_645 ?
C114 C119 1.378(14) . ?
C114 C115 1.389(15) . ?
C114 C113 1.533(15) . ?
O13 C134 1.376(13) . ?
O13 C132 1.335(14) . ?
O2 C29 1.316(19) . ?
C25 C24 1.356(18) . ?
C25 C26 1.395(16) . ?
C25 C28 1.530(14) . ?
O35 C1 1.179(15) . ?
O35 Cd5 2.591(9) 2_756 ?
O1 C29 1.208(16) . ?
O5 C42 1.288(18) . ?
O5 Cd2 2.355(8) 2_756 ?
O48 C120 1.388(12) . ?
O48 C117 1.407(14) . ?
C21 C20 1.364(17) . ?
C21 C16 1.423(14) . ?
C21 H21A 0.9300 . ?
C9 C8 1.366(18) . ?
C9 H9A 0.9300 . ?
C16 C17 1.448(15) . ?
C16 C15 1.505(17) . ?
O28 C50 1.344(14) . ?
O28 C47 1.403(14) . ?
O8 C75 1.332(14) . ?
O8 C78 1.447(14) . ?
O41 C99 1.254(14) . ?
C72 C71 1.436(16) . ?
C53 C54 1.340(18) . ?
C53 C52 1.340(16) . ?
C53 C56 1.540(15) . ?
C140 O14 1.160(17) . ?
C140 C137 1.561(16) . ?
O11 C127 1.234(13) . ?
C86 C87 1.455(15) . ?
C86 C91 1.408(16) . ?
C86 C85 1.467(18) . ?
C11 C12 1.388(15) . ?
C81 C82 1.366(16) . ?
C81 C80 1.362(14) . ?
C81 C84 1.500(15) . ?
O22 C15 1.272(16) . ?
O44 C112 1.234(16) . ?
O44 Cd1 2.285(8) 1_655 ?
C119 C118 1.401(16) . ?
C119 H11A 0.9300 . ?
O14 Cd8 2.279(12) 2_846 ?
C56 O26 1.266(12) . ?
C134 C139 1.363(19) . ?
C134 C135 1.37(2) . ?
O47 C113 1.266(13) . ?
O47 Cd3 2.293(9) 2_755 ?
C80 C79 1.426(15) . ?
C80 H80A 0.9300 . ?
C51 C50 1.430(17) . ?
C51 C52 1.475(15) . ?
C51 H51A 0.9300 . ?
C49 C48 1.413(14) . ?
C49 C44 1.398(15) . ?
C49 H49A 0.9300 . ?
O55 C152 1.379(14) . ?
O55 H55B 0.8200 . ?
C94 C95 1.384(16) . ?
C94 C93 1.385(16) . ?
C94 H94A 0.9300 . ?
C88 C87 1.289(19) . ?
C88 C89 1.371(18) . ?
C88 H88A 0.9300 . ?
C77 C71 1.357(15) . ?
C77 C76 1.399(17) . ?
C77 H77A 0.9300 . ?
C58 C59 1.428(18) . ?
C58 C70 1.395(15) . ?
C58 H58A 0.9300 . ?
C127 C128 1.534(15) . ?
C5 C6 1.422(17) . ?
C5 C4 1.393(17) . ?
C112 C109 1.469(16) . ?
C128 C129 1.403(16) . ?
C128 C133 1.413(16) . ?
C100 C105 1.362(17) . ?
C100 C101 1.404(15) . ?
C100 C99 1.486(14) . ?
C52 H52A 0.9300 . ?
C102 C103 1.368(17) . ?
C102 C101 1.420(16) . ?
C102 H10C 0.9300 . ?
C131 C133 1.375(15) . ?
C131 C132 1.401(17) . ?
C131 H13A 0.9300 . ?
C17 C18 1.372(16) . ?
C17 H17A 0.9300 . ?
C4 C3 1.375(16) . ?
C4 H4A 0.9300 . ?
C71 C73 1.419(15) . ?
C109 C108 1.335(17) . ?
C109 C110 1.415(19) . ?
C7 C6 1.307(18) . ?
C7 C2 1.405(16) . ?
C7 H7A 0.9300 . ?
C95 C96 1.358(15) . ?
C95 C98 1.457(14) . ?
C47 C48 1.288(18) . ?
C47 C46 1.413(19) . ?
C132 C130 1.401(17) . ?
C115 C116 1.329(16) . ?
C115 H11B 0.9300 . ?
C74 C75 1.380(17) . ?
C74 C73 1.419(17) . ?
C74 H74A 0.9300 . ?
C98 O39 1.284(12) . ?
C120 C125 1.367(17) . ?
C120 C121 1.471(16) . ?
C30 C35 1.33(2) . ?
C30 C31 1.456(16) . ?
C30 C29 1.494(17) . ?
C27 C26 1.371(16) . ?
C27 C22 1.401(17) . ?
C27 H27A 0.9300 . ?
O20 C69 1.267(14) . ?
O20 Cd2 2.214(7) 2_855 ?
C41 C36 1.40(2) . ?
C41 C40 1.43(2) . ?
C41 H41A 0.9300 . ?
O52 C146 1.4001(11) . ?
O52 H52B 0.8200 . ?
C61 C62 1.337(17) . ?
C61 C60 1.357(16) . ?
C61 H61A 0.9300 . ?
C129 C130 1.363(15) . ?
C129 H12A 0.9300 . ?
N2 C148 1.535(14) . ?
C87 H87A 0.9300 . ?
C55 C50 1.362(15) . ?
C55 C54 1.377(18) . ?
C55 H55A 0.9300 . ?
O17 Cd1 2.286(8) 2_745 ?
C105 C104 1.468(19) . ?
C105 H10D 0.9300 . ?
C1 C2 1.469(15) . ?
C138 C137 1.352(17) . ?
C138 C139 1.390(18) . ?
C138 H13B 0.9300 . ?
C3 C2 1.432(17) . ?
C3 H3A 0.9300 . ?
C8 C13 1.411(19) . ?
C135 C136 1.402(16) . ?
C135 H13C 0.9300 . ?
C26 H26A 0.9300 . ?
O43 C103 1.363(14) . ?
O43 C106 1.409(15) . ?
O3 C36 1.362(16) . ?
O3 C33 1.404(16) . ?
C122 C123 1.390(17) . ?
C122 C121 1.389(15) . ?
C122 H12B 0.9300 . ?
C79 C78 1.359(17) . ?
C79 H79A 0.9300 . ?
C75 C76 1.373(18) . ?
C64 C65 1.326(17) . ?
C64 C63 1.442(18) . ?
C64 H64A 0.9300 . ?
C139 H13D 0.9300 . ?
C101 H10E 0.9300 . ?
C67 C66 1.377(16) . ?
C67 C68 1.52(2) . ?
C67 H67A 0.9300 . ?
C73 H73A 0.9300 . ?
C89 O38 1.408(16) . ?
C89 C90 1.363(17) . ?
C59 C60 1.401(17) . ?
C59 H59A 0.9300 . ?
C78 C83 1.381(17) . ?
C45 C44 1.407(16) . ?
C45 C46 1.421(17) . ?
C45 H45A 0.9300 . ?
C60 O18 1.397(16) . ?
C96 C97 1.426(18) . ?
C96 H96A 0.9300 . ?
C31 C32 1.338(16) . ?
C31 H31A 0.9300 . ?
O39 Cd5 2.216(8) 2_846 ?
C6 H6A 0.9300 . ?
C82 C83 1.330(17) . ?
C82 H82A 0.9300 . ?
C116 C117 1.437(17) . ?
C116 H11C 0.9300 . ?
C13 C12 1.402(18) . ?
C13 H13E 0.9300 . ?
C76 H76A 0.9300 . ?
C63 C68 1.34(2) . ?
C63 O18 1.387(14) . ?
C130 H13F 0.9300 . ?
C48 H48A 0.9300 . ?
C23 C22 1.399(16) . ?
C23 C24 1.432(14) . ?
C23 H23A 0.9300 . ?
C46 H46A 0.9300 . ?
C93 C92 1.371(19) . ?
C93 H93A 0.9300 . ?
C97 C92 1.335(19) . ?
C97 H97A 0.9300 . ?
C18 C19 1.309(17) . ?
C18 H18A 0.9300 . ?
C40 C39 1.359(17) . ?
C40 H40A 0.9300 . ?
C68 H68A 0.9300 . ?
C108 C107 1.396(16) . ?
C108 H10F 0.9300 . ?
C36 C37 1.381(18) . ?
C32 C33 1.439(18) . ?
C32 H32A 0.9300 . ?
C125 C124 1.421(15) . ?
C125 H12C 0.9300 . ?
C91 C90 1.379(18) . ?
C91 H91A 0.9300 . ?
C133 H13G 0.9300 . ?
C62 C70 1.471(17) . ?
C62 H62A 0.9300 . ?
N4 C145 1.68(4) . ?
C83 H83A 0.9300 . ?
C54 H54A 0.9300 . ?
N1 C151 1.455(15) . ?
C107 C106 1.291(17) . ?
C107 H10G 0.9300 . ?
O51 C143 1.4002(11) . ?
O51 H51B 0.8200 . ?
C110 C111 1.450(19) . ?
C110 H11D 0.9300 . ?
C34 C35 1.37(2) . ?
C34 C33 1.42(2) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C37 C38 1.31(2) . ?
C37 H37A 0.9300 . ?
C106 C111 1.342(18) . ?
O50 C126 1.304(15) . ?
O38 C92 1.433(13) . ?
C104 C103 1.49(2) . ?
C104 H10H 0.9300 . ?
C111 H11E 0.9300 . ?
C123 C124 1.409(14) . ?
C123 C126 1.448(14) . ?
C44 C43 1.526(14) . ?
C137 C136 1.329(16) . ?
C152 C151 1.511(16) . ?
C152 H15A 0.9700 . ?
C152 H15B 0.9700 . ?
C24 H24A 0.9300 . ?
C150 C151 1.564(17) . ?
C150 H15C 0.9600 . ?
C150 H15D 0.9600 . ?
C150 H15E 0.9600 . ?
O21 C15 1.280(16) . ?
O49 C126 1.279(15) . ?
C144 C145 1.27(4) . ?
C144 H14A 0.9600 . ?
C144 H14B 0.9600 . ?
C144 H14C 0.9600 . ?
C118 C117 1.354(17) . ?
C118 H11F 0.9300 . ?
C124 H12D 0.9300 . ?
C149 O53 1.387(14) . ?
C149 C148 1.51(2) . ?
C149 H14D 0.9700 . ?
C149 H14E 0.9700 . ?
C148 C147 1.453(16) . ?
C148 H14F 0.9800 . ?
C136 H13H 0.9300 . ?
C151 H15F 0.9800 . ?
C38 C39 1.433(19) . ?
C38 H38A 0.9300 . ?
C65 C66 1.389(16) . ?
C65 H65A 0.9300 . ?
N3 C141 1.57(2) . ?
C42 C39 1.449(19) . ?
C143 C141 1.50(3) . ?
C143 H14G 0.9700 . ?
C143 H14H 0.9700 . ?
C147 H14I 0.9600 . ?
C147 H14J 0.9600 . ?
C147 H14K 0.9600 . ?
C69 C66 1.518(16) . ?
C12 H12E 0.9300 . ?
O53 H53A 0.8200 . ?
C90 H90A 0.9300 . ?
C121 H12F 0.9300 . ?
C141 C142 1.43(2) . ?
C141 H14L 0.9800 . ?
C142 H14M 0.9600 . ?
C142 H14N 0.9600 . ?
C142 H14O 0.9600 . ?
C19 C20 1.358(17) . ?
C20 H20A 0.9300 . ?
C146 C145 1.5203(11) . ?
C146 H14P 0.9700 . ?
C146 H14Q 0.9700 . ?
C145 H14R 0.9800 . ?

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
O30 Cd1 O44 95.4(3) . 1_455 ?
O30 Cd1 O17 160.2(3) . 2_755 ?
O44 Cd1 O17 81.2(3) 1_455 2_755 ?
O30 Cd1 O46 84.2(3) . . ?
O44 Cd1 O46 109.4(3) 1_455 . ?
O17 Cd1 O46 78.6(3) 2_755 . ?
O30 Cd1 O25 93.7(3) . 1_465 ?
O44 Cd1 O25 116.5(3) 1_455 1_465 ?
O17 Cd1 O25 105.4(3) 2_755 1_465 ?
O46 Cd1 O25 134.1(3) . 1_465 ?
O30 Cd1 O24 93.9(3) . 1_465 ?
O44 Cd1 O24 166.2(3) 1_455 1_465 ?
O17 Cd1 O24 93.4(3) 2_755 1_465 ?
O46 Cd1 O24 81.6(3) . 1_465 ?
O25 Cd1 O24 52.7(3) 1_465 1_465 ?
O20 Cd2 O27 159.1(3) 2_845 . ?
O20 Cd2 O21 86.4(3) 2_845 . ?
O27 Cd2 O21 79.9(3) . . ?
O20 Cd2 O5 90.4(3) 2_845 2_746 ?
O27 Cd2 O5 78.4(3) . 2_746 ?
O21 Cd2 O5 105.8(4) . 2_746 ?
O20 Cd2 O50 96.5(3) 2_845 . ?
O27 Cd2 O50 104.4(3) . . ?
O21 Cd2 O50 130.2(3) . . ?
O5 Cd2 O50 123.8(3) 2_746 . ?
O20 Cd2 O4 102.4(3) 2_845 2_746 ?
O27 Cd2 O4 85.4(3) . 2_746 ?
O21 Cd2 O4 157.5(3) . 2_746 ?
O5 Cd2 O4 54.1(3) 2_746 2_746 ?
O50 Cd2 O4 70.0(3) . 2_746 ?
O20 Cd2 O49 92.5(4) 2_845 . ?
O27 Cd2 O49 99.7(4) . . ?
O21 Cd2 O49 77.3(4) . . ?
O5 Cd2 O49 176.0(4) 2_746 . ?
O50 Cd2 O49 53.0(3) . . ?
O4 Cd2 O49 122.4(3) 2_746 . ?
O16 Cd3 O37 131.0(3) . . ?
O16 Cd3 O47 127.8(3) . 2_745 ?
O37 Cd3 O47 91.6(3) . 2_745 ?
O16 Cd3 O31 87.2(3) . . ?
O37 Cd3 O31 135.9(3) . . ?
O47 Cd3 O31 74.9(3) 2_745 . ?
O16 Cd3 O36 106.7(3) . . ?
O37 Cd3 O36 54.1(3) . . ?
O47 Cd3 O36 124.2(3) 2_745 . ?
O31 Cd3 O36 99.3(3) . . ?
O16 Cd3 O17 55.6(3) . . ?
O37 Cd3 O17 85.8(3) . . ?
O47 Cd3 O17 111.4(3) 2_745 . ?
O31 Cd3 O17 138.3(3) . . ?
O36 Cd3 O17 108.3(3) . . ?
O16 Cd3 C57 27.6(3) . . ?
O37 Cd3 C57 108.9(3) . . ?
O47 Cd3 C57 124.5(3) 2_745 . ?
O31 Cd3 C57 113.4(3) . . ?
O36 Cd3 C57 109.0(3) . . ?
O17 Cd3 C57 28.0(3) . . ?
O16 Cd3 C85 124.8(4) . . ?
O37 Cd3 C85 26.0(3) . . ?
O47 Cd3 C85 106.6(4) 2_745 . ?
O31 Cd3 C85 118.5(3) . . ?
O36 Cd3 C85 28.3(3) . . ?
O17 Cd3 C85 99.6(3) . . ?
C57 Cd3 C85 114.0(4) . . ?
O10 Cd4 O12 91.1(3) 2_756 . ?
O10 Cd4 O36 160.8(3) 2_756 . ?
O12 Cd4 O36 108.1(3) . . ?
O10 Cd4 O32 85.7(3) 2_756 . ?
O12 Cd4 O32 129.6(3) . . ?
O36 Cd4 O32 82.3(3) . . ?
O10 Cd4 O41 93.2(3) 2_756 . ?
O12 Cd4 O41 125.3(3) . . ?
O36 Cd4 O41 75.6(3) . . ?
O32 Cd4 O41 105.0(3) . . ?
O10 Cd4 O42 104.2(3) 2_756 . ?
O12 Cd4 O42 73.5(3) . . ?
O36 Cd4 O42 81.6(3) . . ?
O32 Cd4 O42 155.4(3) . . ?
O41 Cd4 O42 52.7(3) . . ?
O10 Cd4 O11 83.7(3) 2_756 . ?
O12 Cd4 O11 53.0(3) . . ?
O36 Cd4 O11 107.9(3) . . ?
O32 Cd4 O11 76.7(3) . . ?
O41 Cd4 O11 176.3(3) . . ?
O42 Cd4 O11 126.2(3) . . ?
O10 Cd4 C127 87.8(3) 2_756 . ?
O12 Cd4 C127 26.7(3) . . ?
O36 Cd4 C127 109.5(3) . . ?
O32 Cd4 C127 102.9(3) . . ?
O41 Cd4 C127 152.0(3) . . ?
O42 Cd4 C127 100.0(3) . . ?
O11 Cd4 C127 26.3(3) . . ?
O10 Cd4 Cd7 78.04(19) 2_756 . ?
O12 Cd4 Cd7 42.27(18) . . ?
O36 Cd4 Cd7 115.9(2) . . ?
O32 Cd4 Cd7 161.0(2) . . ?
O41 Cd4 Cd7 85.8(2) . . ?
O42 Cd4 Cd7 41.68(16) . . ?
O11 Cd4 Cd7 91.68(19) . . ?
C127 Cd4 Cd7 67.0(2) . . ?
O39 Cd5 O34 91.7(3) 2_856 2_746 ?
O39 Cd5 O6 161.6(3) 2_856 . ?
O34 Cd5 O6 105.9(3) 2_746 . ?
O39 Cd5 O15 84.2(3) 2_856 2_856 ?
O34 Cd5 O15 135.5(4) 2_746 2_856 ?
O6 Cd5 O15 79.7(3) . 2_856 ?
O39 Cd5 O2 96.8(4) 2_856 . ?
O34 Cd5 O2 119.0(4) 2_746 . ?
O6 Cd5 O2 79.3(3) . . ?
O15 Cd5 O2 105.5(4) 2_856 . ?
O39 Cd5 O35 90.0(4) 2_856 2_746 ?
O34 Cd5 O35 51.9(3) 2_746 2_746 ?
O6 Cd5 O35 96.9(3) . 2_746 ?
O15 Cd5 O35 83.6(4) 2_856 2_746 ?
O2 Cd5 O35 169.1(4) . 2_746 ?
O40 Cd6 O45 87.5(4) 2_856 2_846 ?
O40 Cd6 O1 91.5(4) 2_856 . ?
O45 Cd6 O1 178.3(5) 2_846 . ?
O40 Cd6 O29 177.4(4) 2_856 2_746 ?
O45 Cd6 O29 94.5(4) 2_846 2_746 ?
O1 Cd6 O29 86.5(4) . 2_746 ?
O40 Cd6 O25 89.3(3) 2_856 2_856 ?
O45 Cd6 O25 77.1(3) 2_846 2_856 ?
O1 Cd6 O25 101.5(3) . 2_856 ?
O29 Cd6 O25 89.4(3) 2_746 2_856 ?
O40 Cd6 O34 90.2(3) 2_856 2_746 ?
O45 Cd6 O34 103.9(3) 2_846 2_746 ?
O1 Cd6 O34 77.5(3) . 2_746 ?
O29 Cd6 O34 91.1(3) 2_746 2_746 ?
O25 Cd6 O34 178.9(3) 2_856 2_746 ?
O9 Cd7 O19 179.4(5) 2_756 2_845 ?
O9 Cd7 O4 86.0(4) 2_756 2_746 ?
O19 Cd7 O4 93.6(4) 2_845 2_746 ?
O9 Cd7 O42 93.3(4) 2_756 . ?
O19 Cd7 O42 87.1(4) 2_845 . ?
O4 Cd7 O42 177.5(4) 2_746 . ?
O9 Cd7 O12 90.1(3) 2_756 . ?
O19 Cd7 O12 89.6(3) 2_845 . ?
O4 Cd7 O12 105.2(3) 2_746 . ?
O42 Cd7 O12 77.2(3) . . ?
O9 Cd7 O50 89.2(3) 2_756 . ?
O19 Cd7 O50 91.1(3) 2_845 . ?
O4 Cd7 O50 74.5(3) 2_746 . ?
O42 Cd7 O50 103.1(3) . . ?
O12 Cd7 O50 179.2(3) . . ?
O9 Cd7 Cd4 68.7(2) 2_756 . ?
O19 Cd7 Cd4 111.3(2) 2_845 . ?
O4 Cd7 Cd4 134.6(2) 2_746 . ?
O42 Cd7 Cd4 47.0(2) . . ?
O12 Cd7 Cd4 41.31(18) . . ?
O50 Cd7 Cd4 138.5(2) . . ?
O26 Cd8 O7 136.2(3) . . ?
O26 Cd8 O14 83.5(4) . 2_856 ?
O7 Cd8 O14 132.8(4) . 2_856 ?
O26 Cd8 O22 133.1(3) . . ?
O7 Cd8 O22 85.1(3) . . ?
O14 Cd8 O22 77.3(4) 2_856 . ?
O26 Cd8 O27 55.4(3) . . ?
O7 Cd8 O27 99.0(3) . . ?
O14 Cd8 O27 127.9(4) 2_856 . ?
O22 Cd8 O27 106.6(3) . . ?
O26 Cd8 O6 95.8(3) . . ?
O7 Cd8 O6 55.0(3) . . ?
O14 Cd8 O6 107.5(4) 2_856 . ?
O22 Cd8 O6 130.6(3) . . ?
O27 Cd8 O6 107.2(3) . . ?
O26 Cd8 C56 27.9(3) . . ?
O7 Cd8 C56 119.3(3) . . ?
O14 Cd8 C56 106.8(4) 2_856 . ?
O22 Cd8 C56 123.4(3) . . ?
O27 Cd8 C56 27.5(3) . . ?
O6 Cd8 C56 102.7(3) . . ?
C85 O36 Cd4 133.0(7) . . ?
C85 O36 Cd3 87.8(6) . . ?
Cd4 O36 Cd3 107.5(3) . . ?
C127 O12 Cd4 98.6(7) . . ?
C127 O12 Cd7 149.8(7) . . ?
Cd4 O12 Cd7 96.4(3) . . ?
O16 C57 O17 124.6(11) . . ?
O16 C57 C70 117.0(10) . . ?
O17 C57 C70 118.4(9) . . ?
O16 C57 Cd3 55.6(6) . . ?
O17 C57 Cd3 69.1(6) . . ?
C70 C57 Cd3 172.1(7) . . ?
C72 O7 Cd8 100.5(7) . . ?
C1 O34 Cd5 101.1(7) . 2_756 ?
C1 O34 Cd6 150.3(8) . 2_756 ?
Cd5 O34 Cd6 99.6(3) 2_756 2_756 ?
C56 O27 Cd2 135.0(8) . . ?
C56 O27 Cd8 87.1(6) . . ?
Cd2 O27 Cd8 106.9(3) . . ?
C72 O6 Cd5 127.8(7) . . ?
C72 O6 Cd8 89.0(6) . . ?
Cd5 O6 Cd8 105.9(3) . . ?
O31 C14 O32 125.1(11) . . ?
O31 C14 C11 119.0(11) . . ?
O32 C14 C11 115.8(9) . . ?
C14 O32 Cd4 118.2(7) . . ?
C84 O9 Cd7 137.5(8) . 2_746 ?
C69 O19 Cd7 138.0(8) . 2_855 ?
C113 O46 Cd1 141.8(9) . . ?
C98 O40 Cd6 132.7(8) . 2_846 ?
C84 O10 Cd4 124.7(7) . 2_746 ?
C43 O29 Cd6 137.9(9) . 2_756 ?
C85 O37 Cd3 98.8(8) . . ?
C140 O15 Cd5 135.7(10) . 2_846 ?
C28 O25 Cd6 152.6(7) . 2_846 ?
C28 O25 Cd1 98.6(6) . 1_645 ?
Cd6 O25 Cd1 98.9(3) 2_846 1_645 ?
C43 O30 Cd1 120.6(8) . . ?
C42 O4 Cd7 145.9(8) . 2_756 ?
C42 O4 Cd2 89.5(9) . 2_756 ?
Cd7 O4 Cd2 93.8(3) 2_756 2_756 ?
C11 C10 C9 114.6(11) . . ?
C11 C10 H10A 122.7 . . ?
C9 C10 H10A 122.7 . . ?
C99 O42 Cd7 146.9(8) . . ?
C99 O42 Cd4 88.9(7) . . ?
Cd7 O42 Cd4 91.3(3) . . ?
C112 O45 Cd6 140.4(10) . 2_856 ?
C8 O33 C5 118.1(9) . . ?
C22 O23 C19 115.1(11) . . ?
C28 O24 Cd1 86.5(7) . 1_645 ?
C119 C114 C115 118.6(11) . . ?
C119 C114 C113 120.3(10) . . ?
C115 C114 C113 120.9(10) . . ?
C134 O13 C132 116.6(10) . . ?
C29 O2 Cd5 99.9(9) . . ?
C24 C25 C26 120.8(10) . . ?
C24 C25 C28 119.1(9) . . ?
C26 C25 C28 120.0(10) . . ?
C14 O31 Cd3 110.4(8) . . ?
C1 O35 Cd5 90.5(8) . 2_756 ?
C29 O1 Cd6 142.7(9) . . ?
C42 O5 Cd2 96.7(8) . 2_756 ?
C120 O48 C117 114.1(10) . . ?
C20 C21 C16 119.3(11) . . ?
C20 C21 H21A 120.3 . . ?
C16 C21 H21A 120.3 . . ?
C8 C9 C10 122.9(11) . . ?
C8 C9 H9A 118.6 . . ?
C10 C9 H9A 118.6 . . ?
C21 C16 C17 117.7(10) . . ?
C21 C16 C15 121.2(10) . . ?
C17 C16 C15 121.0(10) . . ?
C50 O28 C47 120.4(10) . . ?
C75 O8 C78 121.8(10) . . ?
C99 O41 Cd4 91.9(8) . . ?
O6 C72 O7 115.3(10) . . ?
O6 C72 C71 124.4(11) . . ?
O7 C72 C71 120.0(11) . . ?
C54 C53 C52 122.6(11) . . ?
C54 C53 C56 120.0(10) . . ?
C52 C53 C56 117.5(10) . . ?
O14 C140 O15 119.4(14) . . ?
O14 C140 C137 121.5(14) . . ?
O15 C140 C137 119.1(13) . . ?
C127 O11 Cd4 85.4(8) . . ?
C87 C86 C91 115.8(11) . . ?
C87 C86 C85 125.1(11) . . ?
C91 C86 C85 119.0(10) . . ?
C12 C11 C10 123.3(11) . . ?
C12 C11 C14 118.4(10) . . ?
C10 C11 C14 118.3(10) . . ?
C82 C81 C80 119.2(11) . . ?
C82 C81 C84 120.3(10) . . ?
C80 C81 C84 120.5(10) . . ?
C15 O22 Cd8 110.0(9) . . ?
C112 O44 Cd1 106.7(8) . 1_655 ?
C114 C119 C118 121.6(11) . . ?
C114 C119 H11A 119.2 . . ?
C118 C119 H11A 119.2 . . ?
C140 O14 Cd8 109.5(11) . 2_846 ?
O26 C56 O27 122.7(10) . . ?
O26 C56 C53 117.1(10) . . ?
O27 C56 C53 120.2(9) . . ?
O26 C56 Cd8 57.3(5) . . ?
O27 C56 Cd8 65.4(6) . . ?
C53 C56 Cd8 174.4(8) . . ?
C139 C134 O13 121.2(13) . . ?
C139 C134 C135 117.3(12) . . ?
O13 C134 C135 121.5(13) . . ?
C113 O47 Cd3 106.2(7) . 2_755 ?
C81 C80 C79 120.8(10) . . ?
C81 C80 H80A 119.6 . . ?
C79 C80 H80A 119.6 . . ?
O37 C85 O36 118.3(11) . . ?
O37 C85 C86 122.3(11) . . ?
O36 C85 C86 118.8(10) . . ?
O37 C85 Cd3 55.2(7) . . ?
O36 C85 Cd3 63.8(6) . . ?
C86 C85 Cd3 177.3(9) . . ?
C50 C51 C52 116.7(10) . . ?
C50 C51 H51A 121.6 . . ?
C52 C51 H51A 121.6 . . ?
C48 C49 C44 117.5(11) . . ?
C48 C49 H49A 121.3 . . ?
C44 C49 H49A 121.3 . . ?
C152 O55 H55B 109.5 . . ?
C95 C94 C93 123.7(11) . . ?
C95 C94 H94A 118.1 . . ?
C93 C94 H94A 118.1 . . ?
C87 C88 C89 121.3(12) . . ?
C87 C88 H88A 119.4 . . ?
C89 C88 H88A 119.4 . . ?
C71 C77 C76 122.8(12) . . ?
C71 C77 H77A 118.6 . . ?
C76 C77 H77A 118.6 . . ?
C59 C58 C70 118.0(12) . . ?
C59 C58 H58A 121.0 . . ?
C70 C58 H58A 121.0 . . ?
O11 C127 O12 122.9(11) . . ?
O11 C127 C128 119.5(11) . . ?
O12 C127 C128 117.6(9) . . ?
O11 C127 Cd4 68.3(7) . . ?
O12 C127 Cd4 54.7(6) . . ?
C128 C127 Cd4 172.2(8) . . ?
C6 C5 O33 117.1(11) . . ?
C6 C5 C4 119.8(11) . . ?
O33 C5 C4 123.0(10) . . ?
O44 C112 O45 119.5(11) . . ?
O44 C112 C109 122.0(11) . . ?
O45 C112 C109 118.4(13) . . ?
C129 C128 C133 117.2(11) . . ?
C129 C128 C127 121.0(10) . . ?
C133 C128 C127 121.8(11) . . ?
C105 C100 C101 120.5(11) . . ?
C105 C100 C99 121.4(10) . . ?
C101 C100 C99 117.8(11) . . ?
C53 C52 C51 118.6(11) . . ?
C53 C52 H52A 120.7 . . ?
C51 C52 H52A 120.7 . . ?
C103 C102 C101 119.1(11) . . ?
C103 C102 H10C 120.5 . . ?
C101 C102 H10C 120.5 . . ?
C133 C131 C132 121.9(12) . . ?
C133 C131 H13A 119.1 . . ?
C132 C131 H13A 119.1 . . ?
C18 C17 C16 117.4(11) . . ?
C18 C17 H17A 121.3 . . ?
C16 C17 H17A 121.3 . . ?
C3 C4 C5 119.2(11) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C77 C71 C72 120.8(11) . . ?
C77 C71 C73 119.0(11) . . ?
C72 C71 C73 120.0(10) . . ?
C108 C109 C110 117.2(12) . . ?
C108 C109 C112 122.0(13) . . ?
C110 C109 C112 119.7(13) . . ?
C6 C7 C2 123.1(13) . . ?
C6 C7 H7A 118.4 . . ?
C2 C7 H7A 118.4 . . ?
C94 C95 C96 118.7(11) . . ?
C94 C95 C98 120.6(10) . . ?
C96 C95 C98 120.6(11) . . ?
C48 C47 O28 122.6(14) . . ?
C48 C47 C46 120.7(12) . . ?
O28 C47 C46 116.2(12) . . ?
C131 C132 O13 117.5(11) . . ?
C131 C132 C130 116.8(11) . . ?
O13 C132 C130 125.7(12) . . ?
O9 C84 O10 124.5(11) . . ?
O9 C84 C81 118.1(9) . . ?
O10 C84 C81 117.3(10) . . ?
C116 C115 C114 121.7(11) . . ?
C116 C115 H11B 119.1 . . ?
C114 C115 H11B 119.1 . . ?
C75 C74 C73 119.1(12) . . ?
C75 C74 H74A 120.5 . . ?
C73 C74 H74A 120.5 . . ?
O39 C98 O40 122.8(10) . . ?
O39 C98 C95 118.9(11) . . ?
O40 C98 C95 118.1(9) . . ?
C125 C120 O48 126.4(11) . . ?
C125 C120 C121 119.9(10) . . ?
O48 C120 C121 113.6(11) . . ?
C35 C30 C31 115.8(13) . . ?
C35 C30 C29 123.4(14) . . ?
C31 C30 C29 120.8(13) . . ?
C26 C27 C22 119.4(11) . . ?
C26 C27 H27A 120.3 . . ?
C22 C27 H27A 120.3 . . ?
C69 O20 Cd2 123.2(8) . 2_855 ?
C36 C41 C40 119.5(13) . . ?
C36 C41 H41A 120.2 . . ?
C40 C41 H41A 120.2 . . ?
C146 O52 H52B 109.5 . . ?
C62 C61 C60 123.8(13) . . ?
C62 C61 H61A 118.1 . . ?
C60 C61 H61A 118.1 . . ?
O42 C99 O41 122.2(11) . . ?
O42 C99 C100 115.6(11) . . ?
O41 C99 C100 122.2(11) . . ?
O1 C29 O2 123.8(14) . . ?
O1 C29 C30 117.8(16) . . ?
O2 C29 C30 118.4(12) . . ?
C130 C129 C128 121.3(12) . . ?
C130 C129 H12A 119.3 . . ?
C128 C129 H12A 119.3 . . ?
C88 C87 C86 121.6(11) . . ?
C88 C87 H87A 119.2 . . ?
C86 C87 H87A 119.2 . . ?
C50 C55 C54 121.1(12) . . ?
C50 C55 H55A 119.5 . . ?
C54 C55 H55A 119.5 . . ?
C57 O17 Cd1 131.6(7) . 2_745 ?
C57 O17 Cd3 82.9(6) . . ?
Cd1 O17 Cd3 109.4(3) 2_745 . ?
C100 C105 C104 122.9(11) . . ?
C100 C105 H10D 118.5 . . ?
C104 C105 H10D 118.5 . . ?
O25 C28 O24 122.2(10) . . ?
O25 C28 C25 117.5(9) . . ?
O24 C28 C25 120.4(9) . . ?
O35 C1 O34 116.4(11) . . ?
O35 C1 C2 127.3(13) . . ?
O34 C1 C2 116.1(12) . . ?
C137 C138 C139 116.8(12) . . ?
C137 C138 H13B 121.6 . . ?
C139 C138 H13B 121.6 . . ?
C4 C3 C2 120.9(12) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C9 C8 O33 119.7(12) . . ?
C9 C8 C13 121.0(12) . . ?
O33 C8 C13 119.2(13) . . ?
C134 C135 C136 119.5(13) . . ?
C134 C135 H13C 120.2 . . ?
C136 C135 H13C 120.2 . . ?
C27 C26 C25 121.1(11) . . ?
C27 C26 H26A 119.4 . . ?
C25 C26 H26A 119.4 . . ?
C103 O43 C106 123.2(10) . . ?
C36 O3 C33 118.5(10) . . ?
C123 C122 C121 120.4(10) . . ?
C123 C122 H12B 119.8 . . ?
C121 C122 H12B 119.8 . . ?
C78 C79 C80 115.9(12) . . ?
C78 C79 H79A 122.1 . . ?
C80 C79 H79A 122.1 . . ?
O8 C75 C74 112.8(12) . . ?
O8 C75 C76 124.9(12) . . ?
C74 C75 C76 122.3(12) . . ?
C55 C50 O28 116.3(12) . . ?
C55 C50 C51 119.3(11) . . ?
O28 C50 C51 123.7(10) . . ?
C65 C64 C63 117.5(11) . . ?
C65 C64 H64A 121.2 . . ?
C63 C64 H64A 121.2 . . ?
C134 C139 C138 123.6(13) . . ?
C134 C139 H13D 118.2 . . ?
C138 C139 H13D 118.2 . . ?
C102 C101 C100 120.7(12) . . ?
C102 C101 H10E 119.6 . . ?
C100 C101 H10E 119.6 . . ?
C66 C67 C68 114.6(13) . . ?
C66 C67 H67A 122.7 . . ?
C68 C67 H67A 122.7 . . ?
C71 C73 C74 118.8(10) . . ?
C71 C73 H73A 120.6 . . ?
C74 C73 H73A 120.6 . . ?
O38 C89 C90 112.8(13) . . ?
O38 C89 C88 125.7(12) . . ?
C90 C89 C88 120.9(13) . . ?
C60 C59 C58 119.6(12) . . ?
C60 C59 H59A 120.2 . . ?
C58 C59 H59A 120.2 . . ?
C83 C78 C79 122.9(11) . . ?
C83 C78 O8 120.1(11) . . ?
C79 C78 O8 116.2(11) . . ?
C44 C45 C46 118.4(12) . . ?
C44 C45 H45A 120.8 . . ?
C46 C45 H45A 120.8 . . ?
C61 C60 C59 120.4(13) . . ?
C61 C60 O18 114.5(11) . . ?
C59 C60 O18 124.9(11) . . ?
C95 C96 C97 117.9(13) . . ?
C95 C96 H96A 121.1 . . ?
C97 C96 H96A 121.1 . . ?
C32 C31 C30 120.9(13) . . ?
C32 C31 H31A 119.6 . . ?
C30 C31 H31A 119.6 . . ?
C98 O39 Cd5 121.3(8) . 2_846 ?
C7 C6 C5 120.2(13) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C81 C82 C83 121.5(12) . . ?
C81 C82 H82A 119.3 . . ?
C83 C82 H82A 119.3 . . ?
C115 C116 C117 118.8(12) . . ?
C115 C116 H11C 120.6 . . ?
C117 C116 H11C 120.6 . . ?
C8 C13 C12 117.4(12) . . ?
C8 C13 H13E 121.3 . . ?
C12 C13 H13E 121.3 . . ?
C75 C76 C77 117.8(11) . . ?
C75 C76 H76A 121.1 . . ?
C77 C76 H76A 121.1 . . ?
C68 C63 O18 117.3(14) . . ?
C68 C63 C64 121.1(13) . . ?
O18 C63 C64 121.6(14) . . ?
C129 C130 C132 122.0(12) . . ?
C129 C130 H13F 119.0 . . ?
C132 C130 H13F 119.0 . . ?
C47 C48 C49 123.7(13) . . ?
C47 C48 H48A 118.2 . . ?
C49 C48 H48A 118.2 . . ?
C22 C23 C24 119.4(12) . . ?
C22 C23 H23A 120.3 . . ?
C24 C23 H23A 120.3 . . ?
C47 C46 C45 118.8(12) . . ?
C47 C46 H46A 120.6 . . ?
C45 C46 H46A 120.6 . . ?
C92 C93 C94 116.1(13) . . ?
C92 C93 H93A 121.9 . . ?
C94 C93 H93A 121.9 . . ?
C92 C97 C96 121.4(12) . . ?
C92 C97 H97A 119.3 . . ?
C96 C97 H97A 119.3 . . ?
C19 C18 C17 123.2(12) . . ?
C19 C18 H18A 118.4 . . ?
C17 C18 H18A 118.4 . . ?
C39 C40 C41 119.3(14) . . ?
C39 C40 H40A 120.3 . . ?
C41 C40 H40A 120.3 . . ?
C63 C68 C67 119.9(13) . . ?
C63 C68 H68A 120.1 . . ?
C67 C68 H68A 120.1 . . ?
C109 C108 C107 123.1(12) . . ?
C109 C108 H10F 118.4 . . ?
C107 C108 H10F 118.4 . . ?
O3 C36 C37 124.9(15) . . ?
O3 C36 C41 117.4(13) . . ?
C37 C36 C41 117.5(14) . . ?
C31 C32 C33 120.7(13) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C120 C125 C124 119.8(11) . . ?
C120 C125 H12C 120.1 . . ?
C124 C125 H12C 120.1 . . ?
C90 C91 C86 120.5(11) . . ?
C90 C91 H91A 119.8 . . ?
C86 C91 H91A 119.8 . . ?
C131 C133 C128 120.6(12) . . ?
C131 C133 H13G 119.7 . . ?
C128 C133 H13G 119.7 . . ?
C61 C62 C70 117.5(11) . . ?
C61 C62 H62A 121.2 . . ?
C70 C62 H62A 121.2 . . ?
C78 C83 C82 118.7(11) . . ?
C78 C83 H83A 120.7 . . ?
C82 C83 H83A 120.7 . . ?
C53 C54 C55 121.0(12) . . ?
C53 C54 H54A 119.5 . . ?
C55 C54 H54A 119.5 . . ?
C56 O26 Cd8 94.8(7) . . ?
C106 C107 C108 118.6(13) . . ?
C106 C107 H10G 120.7 . . ?
C108 C107 H10G 120.7 . . ?
C143 O51 H51B 109.5 . . ?
C111 C110 C109 118.6(12) . . ?
C111 C110 H11D 120.7 . . ?
C109 C110 H11D 120.7 . . ?
C35 C34 C33 116.9(16) . . ?
C35 C34 H34A 121.6 . . ?
C33 C34 H34A 121.6 . . ?
C30 C35 C34 126.5(15) . . ?
C30 C35 H35A 116.8 . . ?
C34 C35 H35A 116.8 . . ?
C38 C37 C36 124.4(15) . . ?
C38 C37 H37A 117.8 . . ?
C36 C37 H37A 117.8 . . ?
C107 C106 C111 124.8(14) . . ?
C107 C106 O43 117.4(12) . . ?
C111 C106 O43 117.7(12) . . ?
C126 O50 Cd2 100.4(6) . . ?
C126 O50 Cd7 146.3(8) . . ?
Cd2 O50 Cd7 97.2(3) . . ?
O3 C33 C34 122.8(14) . . ?
O3 C33 C32 118.3(13) . . ?
C34 C33 C32 118.3(14) . . ?
C89 O38 C92 117.8(11) . . ?
C105 C104 C103 113.0(11) . . ?
C105 C104 H10H 123.5 . . ?
C103 C104 H10H 123.5 . . ?
C106 C111 C110 116.9(13) . . ?
C106 C111 H11E 121.5 . . ?
C110 C111 H11E 121.5 . . ?
C122 C123 C124 120.7(10) . . ?
C122 C123 C126 119.4(11) . . ?
C124 C123 C126 119.9(11) . . ?
C3 C2 C7 116.8(11) . . ?
C3 C2 C1 124.0(11) . . ?
C7 C2 C1 119.2(12) . . ?
C57 O16 Cd3 96.8(8) . . ?
C49 C44 C45 120.4(11) . . ?
C49 C44 C43 119.5(10) . . ?
C45 C44 C43 119.7(10) . . ?
C138 C137 C136 121.6(11) . . ?
C138 C137 C140 118.0(11) . . ?
C136 C137 C140 120.3(11) . . ?
O55 C152 C151 112.4(12) . . ?
O55 C152 H15A 109.1 . . ?
C151 C152 H15A 109.1 . . ?
O55 C152 H15B 109.1 . . ?
C151 C152 H15B 109.1 . . ?
H15A C152 H15B 107.9 . . ?
O46 C113 O47 125.7(11) . . ?
O46 C113 C114 119.0(10) . . ?
O47 C113 C114 115.3(10) . . ?
C63 O18 C60 118.3(11) . . ?
C25 C24 C23 119.3(11) . . ?
C25 C24 H24A 120.4 . . ?
C23 C24 H24A 120.4 . . ?
C151 C150 H15C 109.5 . . ?
C151 C150 H15D 109.5 . . ?
H15C C150 H15D 109.5 . . ?
C151 C150 H15E 109.5 . . ?
H15C C150 H15E 109.5 . . ?
H15D C150 H15E 109.5 . . ?
C15 O21 Cd2 126.1(9) . . ?
C126 O49 Cd2 91.1(8) . . ?
C145 C144 H14A 109.5 . . ?
C145 C144 H14B 109.5 . . ?
H14A C144 H14B 109.5 . . ?
C145 C144 H14C 109.5 . . ?
H14A C144 H14C 109.5 . . ?
H14B C144 H14C 109.5 . . ?
C117 C118 C119 117.7(10) . . ?
C117 C118 H11F 121.2 . . ?
C119 C118 H11F 121.2 . . ?
C123 C124 C125 119.9(11) . . ?
C123 C124 H12D 120.0 . . ?
C125 C124 H12D 120.0 . . ?
O53 C149 C148 111.2(12) . . ?
O53 C149 H14D 109.4 . . ?
C148 C149 H14D 109.4 . . ?
O53 C149 H14E 109.4 . . ?
C148 C149 H14E 109.4 . . ?
H14D C149 H14E 108.0 . . ?
C147 C148 N2 110.4(11) . . ?
C147 C148 C149 108.8(11) . . ?
N2 C148 C149 108.9(9) . . ?
C147 C148 H14F 109.6 . . ?
N2 C148 H14F 109.6 . . ?
C149 C148 H14F 109.6 . . ?
O29 C43 O30 128.2(11) . . ?
O29 C43 C44 114.8(11) . . ?
O30 C43 C44 116.9(10) . . ?
C137 C136 C135 120.8(12) . . ?
C137 C136 H13H 119.6 . . ?
C135 C136 H13H 119.6 . . ?
N1 C151 C152 110.4(10) . . ?
N1 C151 C150 108.6(9) . . ?
C152 C151 C150 111.5(11) . . ?
N1 C151 H15F 108.8 . . ?
C152 C151 H15F 108.8 . . ?
C150 C151 H15F 108.8 . . ?
C37 C38 C39 118.9(13) . . ?
C37 C38 H38A 120.5 . . ?
C39 C38 H38A 120.5 . . ?
C64 C65 C66 124.0(10) . . ?
C64 C65 H65A 118.0 . . ?
C66 C65 H65A 118.0 . . ?
O5 C42 O4 117.5(14) . . ?
O5 C42 C39 120.9(12) . . ?
O4 C42 C39 121.4(15) . . ?
C97 C92 C93 122.0(12) . . ?
C97 C92 O38 118.4(13) . . ?
C93 C92 O38 118.6(13) . . ?
C118 C117 O48 119.9(11) . . ?
C118 C117 C116 121.3(11) . . ?
O48 C117 C116 118.8(12) . . ?
O49 C126 O50 115.4(10) . . ?
O49 C126 C123 124.4(12) . . ?
O50 C126 C123 120.1(11) . . ?
O51 C143 C141 99.0(18) . . ?
O51 C143 H14G 112.0 . . ?
C141 C143 H14G 112.0 . . ?
O51 C143 H14H 112.0 . . ?
C141 C143 H14H 112.0 . . ?
H14G C143 H14H 109.6 . . ?
O21 C15 O22 122.9(13) . . ?
O21 C15 C16 119.4(12) . . ?
O22 C15 C16 117.7(12) . . ?
C148 C147 H14I 109.5 . . ?
C148 C147 H14J 109.5 . . ?
H14I C147 H14J 109.5 . . ?
C148 C147 H14K 109.5 . . ?
H14I C147 H14K 109.5 . . ?
H14J C147 H14K 109.5 . . ?
O19 C69 O20 126.3(12) . . ?
O19 C69 C66 117.3(11) . . ?
O20 C69 C66 116.4(13) . . ?
C11 C12 C13 120.5(11) . . ?
C11 C12 H12E 119.8 . . ?
C13 C12 H12E 119.8 . . ?
O23 C22 C23 114.8(12) . . ?
O23 C22 C27 125.4(12) . . ?
C23 C22 C27 119.8(11) . . ?
C149 O53 H53A 109.5 . . ?
C58 C70 C62 120.4(11) . . ?
C58 C70 C57 120.7(11) . . ?
C62 C70 C57 118.9(10) . . ?
C40 C39 C38 120.0(12) . . ?
C40 C39 C42 120.7(12) . . ?
C38 C39 C42 119.2(12) . . ?
C89 C90 C91 119.5(13) . . ?
C89 C90 H90A 120.2 . . ?
C91 C90 H90A 120.2 . . ?
C102 C103 O43 119.8(13) . . ?
C102 C103 C104 123.2(11) . . ?
O43 C103 C104 116.5(13) . . ?
C65 C66 C67 121.8(12) . . ?
C65 C66 C69 122.7(10) . . ?
C67 C66 C69 115.0(12) . . ?
C122 C121 C120 119.0(11) . . ?
C122 C121 H12F 120.5 . . ?
C120 C121 H12F 120.5 . . ?
C143 C141 C142 105.4(15) . . ?
C143 C141 N3 124.1(16) . . ?
C142 C141 N3 102.5(18) . . ?
C143 C141 H14L 107.9 . . ?
C142 C141 H14L 107.9 . . ?
N3 C141 H14L 107.9 . . ?
C141 C142 H14M 109.5 . . ?
C141 C142 H14N 109.5 . . ?
H14M C142 H14N 109.5 . . ?
C141 C142 H14O 109.5 . . ?
H14M C142 H14O 109.5 . . ?
H14N C142 H14O 109.5 . . ?
C18 C19 C20 121.4(12) . . ?
C18 C19 O23 120.3(12) . . ?
C20 C19 O23 118.3(12) . . ?
C21 C20 C19 120.9(11) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
O52 C146 C145 106(2) . . ?
O52 C146 H14P 110.6 . . ?
C145 C146 H14P 110.6 . . ?
O52 C146 H14Q 110.6 . . ?
C145 C146 H14Q 110.6 . . ?
H14P C146 H14Q 108.8 . . ?
N4 C145 C146 120(3) . . ?
N4 C145 C144 87(2) . . ?
C146 C145 C144 124(3) . . ?
N4 C145 H14R 107.9 . . ?
C146 C145 H14R 107.9 . . ?
C144 C145 H14R 107.9 . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         3.436
_refine_diff_density_min         -2.082
_refine_diff_density_rms         0.242
