# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_zcl20201021_A1-Cd
_database_code_depnum_ccdc_archive 'CCDC 2039719'
loop_
_audit_author_name
_audit_author_address
'Chuanlei Zhang'
;Nanjing University
China
;
_audit_update_record             
;
2020-10-21 deposited with the CCDC.	2025-12-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H68 Cd3 N2 O16'
_chemical_formula_weight         1698.60

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   46.4009(19)
_cell_length_b                   6.3419(2)
_cell_length_c                   22.6130(9)
_cell_angle_alpha                90
_cell_angle_beta                 91.9630(10)
_cell_angle_gamma                90
_cell_volume                     6650.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.23

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             3432
_exptl_transmission_factor_min   0.744
_exptl_transmission_factor_max   0.866
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_exptl_absorpt_coefficient_mu    1.029
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   MO
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26008
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.978
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.792
_diffrn_reflns_point_group_measured_fraction_full 0.801
_reflns_number_total             10758
_reflns_number_gt                10408
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.591
_reflns_Friedel_fraction_max     0.589
_reflns_Friedel_fraction_full    0.606

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+8.9842P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.16(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10758
_refine_ls_number_parameters     953
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0752
_refine_ls_wR_factor_gt          0.0741
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd3 Cd 1.00586(2) 0.12984(6) 0.83840(2) 0.01688(10) Uani 1 1 d . . . . .
Cd2 Cd -0.00778(2) 0.87357(6) 0.16925(2) 0.01927(10) Uani 1 1 d . . . . .
Cd1 Cd 0.49342(2) 0.80961(7) 0.51677(2) 0.02179(10) Uani 1 1 d . . . . .
O9 O 0.46416(11) -0.1436(8) 0.5965(2) 0.0279(12) Uani 1 1 d . . . . .
O5 O 0.97997(10) 0.4321(7) 0.81917(19) 0.0259(10) Uani 1 1 d . . . . .
O3 O 0.54929(9) 1.4772(7) 0.38565(19) 0.0254(10) Uani 1 1 d . . . . .
O6 O 0.96755(9) 0.1727(7) 0.7586(2) 0.0221(9) Uani 1 1 d . . . . .
O7 O 0.45672(11) 0.6918(9) 0.4655(2) 0.0361(14) Uani 1 1 d . . . . .
O12 O 0.03239(10) 0.8399(7) 0.2477(2) 0.0204(10) Uani 1 1 d . . . . .
O8 O 0.47722(10) 0.4274(8) 0.4180(2) 0.0277(10) Uani 1 1 d . . . . .
O1W O 0.49277(14) 1.1613(6) 0.5101(2) 0.0375(12) Uani 1 1 d . . . . .
H1WA H 0.508363 1.215095 0.490992 0.056 Uiso 1 1 d R U . . .
H1WB H 0.477797 1.210875 0.486297 0.056 Uiso 1 1 d R U . . .
O11 O 0.01814(9) 0.5750(7) 0.19094(19) 0.0224(10) Uani 1 1 d . . . . .
O10 O 0.44778(11) -0.4493(9) 0.6265(2) 0.0356(12) Uani 1 1 d . . . . .
O4 O 0.53767(11) 1.1455(7) 0.3952(2) 0.0294(13) Uani 1 1 d . . . . .
O3W O 1.00815(11) -0.2077(7) 0.8091(2) 0.0376(11) Uani 1 1 d . . . . .
H3WA H 0.997814 -0.285384 0.831275 0.056 Uiso 1 1 d R U . . .
H3WB H 1.025371 -0.254670 0.815338 0.056 Uiso 1 1 d R U . . .
O1 O 0.52106(11) 0.6392(7) 0.5842(2) 0.0244(11) Uani 1 1 d . . . . .
N1 N 0.75620(11) 1.0890(8) 0.6416(2) 0.0172(11) Uani 1 1 d . . . . .
N2 N 0.24324(11) -0.0727(8) 0.3634(2) 0.0183(11) Uani 1 1 d . . . . .
C28 C 0.55554(13) 1.2954(12) 0.4034(3) 0.0224(13) Uani 1 1 d . . . . .
O2W O 0.52997(10) 0.7941(7) 0.4562(2) 0.0332(11) Uani 1 1 d . . . . .
H2WA H 0.528310 0.892552 0.430553 0.050 Uiso 1 1 d R U . . .
H2WB H 0.528774 0.680699 0.435899 0.050 Uiso 1 1 d R U . . .
C84 C 0.03536(14) 0.6554(10) 0.2281(3) 0.0174(13) Uani 1 1 d . . . . .
C63 C 0.28517(13) -0.2150(10) 0.4574(2) 0.0200(12) Uani 1 1 d . . . . .
H63 H 0.274097 -0.325517 0.441906 0.024 Uiso 1 1 calc R U . . .
O4W O -0.00825(14) 1.2231(8) 0.1630(3) 0.062(2) Uani 1 1 d G . . . .
H4WA H -0.000811 1.332740 0.178840 0.093 Uiso 1 1 d G U . . .
H4WB H -0.022639 1.268789 0.142526 0.093 Uiso 1 1 d G U . . .
C62 C 0.31184(13) -0.2589(9) 0.4842(3) 0.0192(12) Uani 1 1 d . . . . .
H62 H 0.318404 -0.397350 0.486233 0.023 Uiso 1 1 calc R U . . .
C24 C 0.60637(14) 1.4041(10) 0.4241(3) 0.0207(13) Uani 1 1 d . . . . .
H24 H 0.602087 1.532938 0.406277 0.025 Uiso 1 1 calc R U . . .
C23 C 0.63408(14) 1.3629(9) 0.4452(3) 0.0191(13) Uani 1 1 d . . . . .
H23 H 0.648300 1.464444 0.440743 0.023 Uiso 1 1 calc R U . . .
C30 C 0.80992(13) 1.0546(10) 0.6722(3) 0.0161(12) Uani 1 1 d . . . . .
C21 C 0.70877(16) 0.8827(9) 0.5253(3) 0.0201(15) Uani 1 1 d . . . . .
H21 H 0.715532 0.744645 0.526103 0.024 Uiso 1 1 calc R U . . .
C25 C 0.58476(14) 1.2529(9) 0.4296(2) 0.0192(13) Uani 1 1 d . . . . .
C80 C 0.08287(14) 0.6236(9) 0.2849(3) 0.0188(14) Uani 1 1 d . . . . .
H80 H 0.080359 0.760723 0.298333 0.023 Uiso 1 1 calc R U . . .
C51 C 0.31807(15) 0.3994(10) 0.3552(3) 0.0207(14) Uani 1 1 d . . . . .
H51 H 0.321799 0.540547 0.363542 0.025 Uiso 1 1 calc R U . . .
C78 C 0.11216(12) 0.3054(11) 0.2825(2) 0.0178(12) Uani 1 1 d . . . . .
C3 C 0.57747(15) 0.7875(11) 0.6138(3) 0.0268(14) Uani 1 1 d . . . . .
H3 H 0.562426 0.882964 0.617470 0.032 Uiso 1 1 calc R U . . .
C42 C 0.96287(16) 0.3560(9) 0.7783(3) 0.0221(15) Uani 1 1 d . . . . .
C53 C 0.28368(15) 0.1308(10) 0.3257(3) 0.0215(15) Uani 1 1 d . . . . .
C58 C 0.27476(13) -0.0141(10) 0.4530(2) 0.0180(12) Uani 1 1 d . . . . .
C52 C 0.29031(15) 0.3368(12) 0.3394(3) 0.0235(15) Uani 1 1 d . . . . .
H52 H 0.275683 0.437135 0.337985 0.028 Uiso 1 1 calc R U . . .
C79 C 0.10769(14) 0.5111(10) 0.3010(3) 0.0207(13) Uani 1 1 d . . . . .
H79 H 0.121755 0.576112 0.324904 0.025 Uiso 1 1 calc R U . . .
C61 C 0.32904(14) -0.0955(10) 0.5085(3) 0.0175(12) Uani 1 1 d . . . . .
C70 C 0.44417(13) -0.2762(11) 0.6005(3) 0.0228(14) Uani 1 1 d . . . . .
C33 C 0.86082(13) 0.8243(10) 0.7047(2) 0.0174(12) Uani 1 1 d . . . . .
C31 C 0.83119(14) 1.1395(9) 0.7100(3) 0.0188(14) Uani 1 1 d . . . . .
H31 H 0.828739 1.274548 0.725060 0.023 Uiso 1 1 calc R U . . .
C82 C 0.06561(14) 0.3236(11) 0.2299(3) 0.0219(13) Uani 1 1 d . . . . .
H82 H 0.051410 0.258079 0.206367 0.026 Uiso 1 1 calc R U . . .
C74 C 0.15993(14) 0.2726(10) 0.3386(3) 0.0230(14) Uani 1 1 d . . . . .
H74 H 0.157334 0.407315 0.353770 0.028 Uiso 1 1 calc R U . . .
C55 C 0.33409(14) 0.0461(10) 0.3425(3) 0.0217(13) Uani 1 1 d . . . . .
H55 H 0.348835 -0.053196 0.342822 0.026 Uiso 1 1 calc R U . . .
C54 C 0.30656(14) -0.0143(10) 0.3260(3) 0.0221(13) Uani 1 1 d . . . . .
H54 H 0.303012 -0.153251 0.314827 0.027 Uiso 1 1 calc R U . . .
C29 C 0.78404(13) 1.1896(11) 0.6553(3) 0.0197(13) Uani 1 1 d . . . . .
H29A H 0.781252 1.288105 0.687382 0.024 Uiso 1 1 calc R U . . .
H29B H 0.789028 1.272304 0.621002 0.024 Uiso 1 1 calc R U . . .
C81 C 0.06170(13) 0.5280(9) 0.2481(2) 0.0179(12) Uani 1 1 d . . . . .
C73 C 0.18452(16) 0.1608(11) 0.3549(3) 0.0247(15) Uani 1 1 d . . . . .
H73 H 0.197892 0.220546 0.381551 0.030 Uiso 1 1 calc R U . . .
C64 C 0.35873(14) -0.1388(9) 0.5332(3) 0.0174(13) Uani 1 1 d . . . . .
C39 C 0.93783(13) 0.4815(10) 0.7578(2) 0.0189(12) Uani 1 1 d . . . . .
C37 C 0.90863(15) 0.7970(11) 0.7607(3) 0.0281(15) Uani 1 1 d . . . . .
H37 H 0.906199 0.933931 0.774308 0.034 Uiso 1 1 calc R U . . .
C76 C 0.14439(14) -0.0087(11) 0.2771(3) 0.0238(13) Uani 1 1 d . . . . .
H76 H 0.131192 -0.068267 0.250060 0.029 Uiso 1 1 calc R U . . .
C56 C 0.25301(13) 0.0572(10) 0.3147(2) 0.0217(13) Uani 1 1 d . . . . .
H56A H 0.240466 0.178760 0.309959 0.026 Uiso 1 1 calc R U . . .
H56B H 0.251782 -0.023690 0.278292 0.026 Uiso 1 1 calc R U . . .
C1 C 0.54217(14) 0.5231(11) 0.5704(3) 0.0263(14) Uani 1 1 d . . . . .
C5 C 0.62835(13) 0.7088(10) 0.6265(2) 0.0172(12) Uani 1 1 d . . . . .
C57 C 0.24586(13) 0.0323(9) 0.4210(2) 0.0181(12) Uani 1 1 d . . . . .
H57A H 0.230324 -0.014305 0.445498 0.022 Uiso 1 1 calc R U . . .
H57B H 0.243905 0.183331 0.415435 0.022 Uiso 1 1 calc R U . . .
C41 C 0.89237(14) 0.5022(10) 0.7030(3) 0.0237(13) Uani 1 1 d . . . . .
H41 H 0.878875 0.438720 0.677370 0.028 Uiso 1 1 calc R U . . .
C2 C 0.57193(14) 0.5879(10) 0.5900(3) 0.0199(13) Uani 1 1 d . . . . .
C43 C 0.45586(13) 0.5320(10) 0.4335(2) 0.0196(12) Uani 1 1 d . . . . .
C36 C 0.88740(13) 0.7075(11) 0.7230(2) 0.0190(12) Uani 1 1 d . . . . .
C68 C 0.39251(15) -0.3766(10) 0.5815(3) 0.0207(14) Uani 1 1 d . . . . .
H68 H 0.396469 -0.506285 0.599170 0.025 Uiso 1 1 calc R U . . .
C26 C 0.59178(15) 1.0626(11) 0.4563(3) 0.0247(15) Uani 1 1 d . . . . .
H26 H 0.577637 0.959806 0.459732 0.030 Uiso 1 1 calc R U . . .
C11 C 0.71549(15) 0.8870(9) 0.6786(3) 0.0199(14) Uani 1 1 d . . . . .
C66 C 0.40839(13) -0.0359(10) 0.5484(3) 0.0222(13) Uani 1 1 d . . . . .
H66 H 0.422944 0.063519 0.544629 0.027 Uiso 1 1 calc R U . . .
C15 C 0.75384(13) 0.9938(9) 0.5824(2) 0.0193(12) Uani 1 1 d . . . . .
H15A H 0.756321 0.842401 0.586027 0.023 Uiso 1 1 calc R U . . .
H15B H 0.769272 1.047323 0.558738 0.023 Uiso 1 1 calc R U . . .
C60 C 0.31796(15) 0.1076(10) 0.5055(3) 0.0206(14) Uani 1 1 d . . . . .
H60 H 0.328651 0.218909 0.521654 0.025 Uiso 1 1 calc R U . . .
C4 C 0.60492(14) 0.8440(11) 0.6319(3) 0.0254(15) Uani 1 1 d . . . . .
H4 H 0.607994 0.976905 0.648338 0.031 Uiso 1 1 calc R U . . .
C50 C 0.34036(14) 0.2546(10) 0.3588(2) 0.0196(13) Uani 1 1 d . . . . .
C7 C 0.59476(15) 0.4506(11) 0.5837(3) 0.0263(14) Uani 1 1 d . . . . .
H7 H 0.591299 0.317492 0.567688 0.032 Uiso 1 1 calc R U . . .
O2 O 0.53964(12) 0.3563(8) 0.5420(3) 0.0466(16) Uani 1 1 d . . . . .
C35 C 0.81479(14) 0.8524(9) 0.6510(3) 0.0238(15) Uani 1 1 d . . . . .
H35 H 0.801076 0.790601 0.625525 0.029 Uiso 1 1 calc R U . . .
C65 C 0.38056(15) 0.0071(11) 0.5269(2) 0.0246(14) Uani 1 1 d . . . . .
H65 H 0.376599 0.134865 0.508200 0.030 Uiso 1 1 calc R U . . .
C18 C 0.68807(13) 1.2899(10) 0.5201(2) 0.0189(12) Uani 1 1 d . . . . .
H18 H 0.681736 1.428699 0.517149 0.023 Uiso 1 1 calc R U . . .
C71 C 0.21565(13) -0.1745(11) 0.3506(3) 0.0211(13) Uani 1 1 d . . . . .
H71A H 0.210651 -0.253711 0.385461 0.025 Uiso 1 1 calc R U . . .
H71B H 0.218447 -0.276014 0.319210 0.025 Uiso 1 1 calc R U . . .
C45 C 0.40227(14) 0.5852(11) 0.4224(3) 0.0246(14) Uani 1 1 d . . . . .
H45 H 0.404715 0.717004 0.439880 0.030 Uiso 1 1 calc R U . . .
C32 C 0.85588(13) 1.0279(10) 0.7257(3) 0.0207(13) Uani 1 1 d . . . . .
H32 H 0.869618 1.090222 0.750950 0.025 Uiso 1 1 calc R U . . .
C75 C 0.13874(13) 0.1872(10) 0.2995(2) 0.0181(12) Uani 1 1 d . . . . .
C6 C 0.62284(14) 0.5071(11) 0.6007(3) 0.0271(14) Uani 1 1 d . . . . .
H6 H 0.637946 0.413522 0.595321 0.033 Uiso 1 1 calc R U . . .
C46 C 0.37513(14) 0.5176(11) 0.4047(3) 0.0239(14) Uani 1 1 d . . . . .
H46 H 0.359505 0.606048 0.410683 0.029 Uiso 1 1 calc R U . . .
C38 C 0.93315(15) 0.6859(12) 0.7779(3) 0.0290(15) Uani 1 1 d . . . . .
H38 H 0.946750 0.748691 0.803462 0.035 Uiso 1 1 calc R U . . .
C72 C 0.18964(13) -0.0389(9) 0.3324(3) 0.0181(12) Uani 1 1 d . . . . .
C14 C 0.74641(14) 0.9563(11) 0.6890(3) 0.0245(14) Uani 1 1 d . . . . .
H14A H 0.748102 1.033177 0.726019 0.029 Uiso 1 1 calc R U . . .
H14B H 0.758687 0.832834 0.692360 0.029 Uiso 1 1 calc R U . . .
C83 C 0.09033(13) 0.2150(10) 0.2460(3) 0.0218(13) Uani 1 1 d . . . . .
H83 H 0.092671 0.077920 0.232291 0.026 Uiso 1 1 calc R U . . .
C40 C 0.91681(15) 0.3920(10) 0.7205(3) 0.0227(14) Uani 1 1 d . . . . .
H40 H 0.919292 0.254957 0.706928 0.027 Uiso 1 1 calc R U . . .
C19 C 0.67081(14) 1.1287(9) 0.4970(3) 0.0165(12) Uani 1 1 d . . . . .
C20 C 0.68210(14) 0.9257(10) 0.4983(3) 0.0213(13) Uani 1 1 d . . . . .
H20 H 0.671563 0.816396 0.480752 0.026 Uiso 1 1 calc R U . . .
C12 C 0.70873(13) 0.6789(11) 0.6639(2) 0.0204(12) Uani 1 1 d . . . . .
H12 H 0.723134 0.576837 0.665075 0.025 Uiso 1 1 calc R U . . .
C67 C 0.41432(13) -0.2295(11) 0.5757(3) 0.0212(14) Uani 1 1 d . . . . .
C13 C 0.68080(15) 0.6231(10) 0.6477(3) 0.0228(14) Uani 1 1 d . . . . .
H13 H 0.676902 0.483245 0.638015 0.027 Uiso 1 1 calc R U . . .
C16 C 0.72531(13) 1.0384(10) 0.5508(2) 0.0175(12) Uani 1 1 d . . . . .
C77 C 0.16902(14) -0.1212(9) 0.2931(3) 0.0214(14) Uani 1 1 d . . . . .
H77 H 0.171771 -0.254530 0.277146 0.026 Uiso 1 1 calc R U . . .
C8 C 0.65808(13) 0.7690(10) 0.6454(2) 0.0190(13) Uani 1 1 d . . . . .
C48 C 0.39418(14) 0.1934(11) 0.3715(3) 0.0242(13) Uani 1 1 d . . . . .
H48 H 0.391661 0.061005 0.354420 0.029 Uiso 1 1 calc R U . . .
C47 C 0.37015(13) 0.3233(10) 0.3784(2) 0.0179(12) Uani 1 1 d . . . . .
C69 C 0.36473(14) -0.3295(11) 0.5609(3) 0.0218(13) Uani 1 1 d . . . . .
H69 H 0.350006 -0.426899 0.565667 0.026 Uiso 1 1 calc R U . . .
C10 C 0.69313(15) 1.0321(11) 0.6798(3) 0.0240(14) Uani 1 1 d . . . . .
H10 H 0.697049 1.169693 0.691848 0.029 Uiso 1 1 calc R U . . .
C59 C 0.29128(16) 0.1464(9) 0.4790(3) 0.0223(15) Uani 1 1 d . . . . .
H59 H 0.284141 0.283471 0.478362 0.027 Uiso 1 1 calc R U . . .
C34 C 0.83952(14) 0.7405(10) 0.6668(3) 0.0251(14) Uani 1 1 d . . . . .
H34 H 0.841946 0.605597 0.651621 0.030 Uiso 1 1 calc R U . . .
C27 C 0.61926(14) 1.0228(11) 0.4779(3) 0.0231(14) Uani 1 1 d . . . . .
H27 H 0.623322 0.894323 0.496238 0.028 Uiso 1 1 calc R U . . .
C9 C 0.66499(14) 0.9764(10) 0.6634(3) 0.0238(14) Uani 1 1 d . . . . .
H9 H 0.650488 1.077486 0.664371 0.029 Uiso 1 1 calc R U . . .
C17 C 0.71462(13) 1.2468(9) 0.5476(2) 0.0191(13) Uani 1 1 d . . . . .
H17 H 0.725496 1.356413 0.564147 0.023 Uiso 1 1 calc R U . . .
C22 C 0.64129(13) 1.1721(10) 0.4729(2) 0.0186(12) Uani 1 1 d . . . . .
C44 C 0.42600(13) 0.4564(10) 0.4140(2) 0.0201(13) Uani 1 1 d . . . . .
C49 C 0.42161(13) 0.2574(9) 0.3894(3) 0.0226(13) Uani 1 1 d . . . . .
H49 H 0.437179 0.167034 0.385071 0.027 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd3 O3W 2.244(5) . ?
Cd3 O5 2.296(4) . ?
Cd3 O8 2.302(5) 4 ?
Cd3 O3 2.348(4) 4_565 ?
Cd3 O4 2.394(5) 4_565 ?
Cd3 O12 2.436(5) 2_665 ?
Cd3 O6 2.505(4) . ?
Cd3 C28 2.733(6) 4_565 ?
Cd2 O4W 2.221(5) . ?
Cd2 O11 2.287(4) . ?
Cd2 O10 2.298(5) 4_454 ?
Cd2 O6 2.374(5) 2_464 ?
Cd2 O1 2.381(5) 4_464 ?
Cd2 O9 2.526(5) 4_454 ?
Cd2 O12 2.537(5) . ?
Cd2 C70 2.745(6) 4_454 ?
Cd1 O7 2.160(5) . ?
Cd1 O2W 2.218(5) . ?
Cd1 O1W 2.236(4) . ?
Cd1 O1 2.237(5) . ?
Cd1 O9 2.313(6) 1_565 ?
O9 C70 1.258(8) . ?
O5 C42 1.291(7) . ?
O3 C28 1.252(9) . ?
O6 C42 1.267(8) . ?
O7 C43 1.245(8) . ?
O12 C84 1.260(8) . ?
O8 C43 1.253(8) . ?
O1W H1WA 0.9210 . ?
O1W H1WB 0.9199 . ?
O11 C84 1.249(7) . ?
O10 C70 1.254(9) . ?
O4 C28 1.271(8) . ?
O3W H3WA 0.8602 . ?
O3W H3WB 0.8597 . ?
O1 C1 1.273(8) . ?
N1 C14 1.448(8) . ?
N1 C29 1.464(8) . ?
N1 C15 1.468(7) . ?
N2 C71 1.454(8) . ?
N2 C56 1.460(7) . ?
N2 C57 1.465(7) . ?
C28 C25 1.485(8) . ?
O2W H2WA 0.8542 . ?
O2W H2WB 0.8544 . ?
C84 C81 1.521(8) . ?
C63 C58 1.365(9) . ?
C63 C62 1.388(8) . ?
C63 H63 0.9300 . ?
O4W H4WA 0.8502 . ?
O4W H4WB 0.8500 . ?
C62 C61 1.408(8) . ?
C62 H62 0.9300 . ?
C24 C23 1.380(9) . ?
C24 C25 1.396(9) . ?
C24 H24 0.9300 . ?
C23 C22 1.399(8) . ?
C23 H23 0.9300 . ?
C30 C35 1.391(8) . ?
C30 C31 1.391(8) . ?
C30 C29 1.513(8) . ?
C21 C16 1.366(9) . ?
C21 C20 1.388(9) . ?
C21 H21 0.9300 . ?
C25 C26 1.384(9) . ?
C80 C79 1.392(9) . ?
C80 C81 1.402(8) . ?
C80 H80 0.9300 . ?
C51 C52 1.383(10) . ?
C51 C50 1.383(9) . ?
C51 H51 0.9300 . ?
C78 C79 1.388(9) . ?
C78 C83 1.407(8) . ?
C78 C75 1.483(8) . ?
C3 C4 1.372(9) . ?
C3 C2 1.396(9) . ?
C3 H3 0.9300 . ?
C42 C39 1.470(9) . ?
C53 C52 1.375(10) . ?
C53 C54 1.404(9) . ?
C53 C56 1.510(9) . ?
C58 C59 1.392(9) . ?
C58 C57 1.530(7) . ?
C52 H52 0.9300 . ?
C79 H79 0.9300 . ?
C61 C60 1.388(9) . ?
C61 C64 1.494(8) . ?
C70 C67 1.506(8) . ?
C33 C34 1.391(8) . ?
C33 C32 1.397(9) . ?
C33 C36 1.486(8) . ?
C31 C32 1.382(8) . ?
C31 H31 0.9300 . ?
C82 C81 1.374(9) . ?
C82 C83 1.376(8) . ?
C82 H82 0.9300 . ?
C74 C73 1.383(9) . ?
C74 C75 1.407(8) . ?
C74 H74 0.9300 . ?
C55 C54 1.373(9) . ?
C55 C50 1.400(9) . ?
C55 H55 0.9300 . ?
C54 H54 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C73 C72 1.388(9) . ?
C73 H73 0.9300 . ?
C64 C65 1.382(9) . ?
C64 C69 1.386(8) . ?
C39 C40 1.389(8) . ?
C39 C38 1.393(9) . ?
C37 C38 1.383(9) . ?
C37 C36 1.399(8) . ?
C37 H37 0.9300 . ?
C76 C75 1.371(9) . ?
C76 C77 1.385(9) . ?
C76 H76 0.9300 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C1 O2 1.240(8) . ?
C1 C2 1.494(9) . ?
C5 C4 1.393(9) . ?
C5 C6 1.425(9) . ?
C5 C8 1.480(8) . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C41 C40 1.378(9) . ?
C41 C36 1.400(9) . ?
C41 H41 0.9300 . ?
C2 C7 1.383(9) . ?
C43 C44 1.517(8) . ?
C68 C67 1.386(9) . ?
C68 C69 1.388(9) . ?
C68 H68 0.9300 . ?
C26 C27 1.373(9) . ?
C26 H26 0.9300 . ?
C11 C10 1.388(10) . ?
C11 C12 1.394(9) . ?
C11 C14 1.511(9) . ?
C66 C65 1.391(9) . ?
C66 C67 1.397(9) . ?
C66 H66 0.9300 . ?
C15 C16 1.509(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C60 C59 1.380(9) . ?
C60 H60 0.9300 . ?
C4 H4 0.9300 . ?
C50 C47 1.501(8) . ?
C7 C6 1.393(9) . ?
C7 H7 0.9300 . ?
C35 C34 1.385(9) . ?
C35 H35 0.9300 . ?
C65 H65 0.9300 . ?
C18 C17 1.388(8) . ?
C18 C19 1.389(8) . ?
C18 H18 0.9300 . ?
C71 C72 1.527(8) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C45 C46 1.377(9) . ?
C45 C44 1.389(9) . ?
C45 H45 0.9300 . ?
C32 H32 0.9300 . ?
C6 H6 0.9300 . ?
C46 C47 1.385(9) . ?
C46 H46 0.9300 . ?
C38 H38 0.9300 . ?
C72 C77 1.386(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C83 H83 0.9300 . ?
C40 H40 0.9300 . ?
C19 C20 1.390(8) . ?
C19 C22 1.483(8) . ?
C20 H20 0.9300 . ?
C12 C13 1.380(9) . ?
C12 H12 0.9300 . ?
C13 C8 1.402(9) . ?
C13 H13 0.9300 . ?
C16 C17 1.412(8) . ?
C77 H77 0.9300 . ?
C8 C9 1.411(9) . ?
C48 C49 1.383(8) . ?
C48 C47 1.399(9) . ?
C48 H48 0.9300 . ?
C69 H69 0.9300 . ?
C10 C9 1.391(9) . ?
C10 H10 0.9300 . ?
C59 H59 0.9300 . ?
C34 H34 0.9300 . ?
C27 C22 1.401(9) . ?
C27 H27 0.9300 . ?
C9 H9 0.9300 . ?
C17 H17 0.9300 . ?
C44 C49 1.391(9) . ?
C49 H49 0.9300 . ?

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
O3W Cd3 O5 140.39(16) . . ?
O3W Cd3 O8 96.58(19) . 4 ?
O5 Cd3 O8 88.13(17) . 4 ?
O3W Cd3 O3 79.04(17) . 4_565 ?
O5 Cd3 O3 139.70(15) . 4_565 ?
O8 Cd3 O3 96.21(16) 4 4_565 ?
O3W Cd3 O4 133.73(17) . 4_565 ?
O5 Cd3 O4 85.06(16) . 4_565 ?
O8 Cd3 O4 92.06(18) 4 4_565 ?
O3 Cd3 O4 54.83(15) 4_565 4_565 ?
O3W Cd3 O12 78.25(17) . 2_665 ?
O5 Cd3 O12 92.92(16) . 2_665 ?
O8 Cd3 O12 173.03(17) 4 2_665 ?
O3 Cd3 O12 87.45(16) 4_565 2_665 ?
O4 Cd3 O12 94.89(17) 4_565 2_665 ?
O3W Cd3 O6 86.03(17) . . ?
O5 Cd3 O6 54.48(15) . . ?
O8 Cd3 O6 99.55(16) 4 . ?
O3 Cd3 O6 159.40(15) 4_565 . ?
O4 Cd3 O6 137.04(16) 4_565 . ?
O12 Cd3 O6 75.59(15) 2_665 . ?
O3W Cd3 C28 106.0(2) . 4_565 ?
O5 Cd3 C28 112.54(19) . 4_565 ?
O8 Cd3 C28 96.06(17) 4 4_565 ?
O3 Cd3 C28 27.20(19) 4_565 4_565 ?
O4 Cd3 C28 27.70(19) 4_565 4_565 ?
O12 Cd3 C28 89.90(17) 2_665 4_565 ?
O6 Cd3 C28 159.03(17) . 4_565 ?
O4W Cd2 O11 147.54(18) . . ?
O4W Cd2 O10 76.0(2) . 4_454 ?
O11 Cd2 O10 136.12(18) . 4_454 ?
O4W Cd2 O6 100.0(3) . 2_464 ?
O11 Cd2 O6 88.89(16) . 2_464 ?
O10 Cd2 O6 86.09(17) 4_454 2_464 ?
O4W Cd2 O1 89.3(2) . 4_464 ?
O11 Cd2 O1 80.74(17) . 4_464 ?
O10 Cd2 O1 100.85(17) 4_454 4_464 ?
O6 Cd2 O1 169.60(15) 2_464 4_464 ?
O4W Cd2 O9 122.06(18) . 4_454 ?
O11 Cd2 O9 85.25(15) . 4_454 ?
O10 Cd2 O9 53.95(18) 4_454 4_454 ?
O6 Cd2 O9 103.29(17) 2_464 4_454 ?
O1 Cd2 O9 75.27(16) 4_464 4_454 ?
O4W Cd2 O12 97.70(17) . . ?
O11 Cd2 O12 54.01(14) . . ?
O10 Cd2 O12 159.84(17) 4_454 . ?
O6 Cd2 O12 76.06(15) 2_464 . ?
O1 Cd2 O12 98.16(17) 4_464 . ?
O9 Cd2 O12 139.16(14) 4_454 . ?
O4W Cd2 C70 100.5(2) . 4_454 ?
O11 Cd2 C70 110.25(19) . 4_454 ?
O10 Cd2 C70 27.0(2) 4_454 4_454 ?
O6 Cd2 C70 92.76(16) 2_464 4_454 ?
O1 Cd2 C70 90.16(17) 4_464 4_454 ?
O9 Cd2 C70 27.20(18) 4_454 4_454 ?
O12 Cd2 C70 160.07(17) . 4_454 ?
O7 Cd1 O2W 105.00(19) . . ?
O7 Cd1 O1W 107.5(2) . . ?
O2W Cd1 O1W 90.7(2) . . ?
O7 Cd1 O1 128.5(2) . . ?
O2W Cd1 O1 88.10(19) . . ?
O1W Cd1 O1 122.26(17) . . ?
O7 Cd1 O9 89.42(19) . 1_565 ?
O2W Cd1 O9 165.58(16) . 1_565 ?
O1W Cd1 O9 85.3(2) . 1_565 ?
O1 Cd1 O9 82.44(17) . 1_565 ?
C70 O9 Cd1 115.1(4) . 1_545 ?
C70 O9 Cd2 86.1(4) . 4 ?
Cd1 O9 Cd2 97.50(19) 1_545 4 ?
C42 O5 Cd3 97.4(4) . . ?
C28 O3 Cd3 93.8(4) . 4_464 ?
C42 O6 Cd2 120.4(4) . 2_665 ?
C42 O6 Cd3 88.4(4) . . ?
Cd2 O6 Cd3 104.40(16) 2_665 . ?
C43 O7 Cd1 127.0(5) . . ?
C84 O12 Cd3 115.7(4) . 2_464 ?
C84 O12 Cd2 85.4(4) . . ?
Cd3 O12 Cd2 101.64(17) 2_464 . ?
C43 O8 Cd3 141.8(4) . 4_454 ?
Cd1 O1W H1WA 113.1 . . ?
Cd1 O1W H1WB 112.8 . . ?
H1WA O1W H1WB 100.8 . . ?
C84 O11 Cd2 97.2(4) . . ?
C70 O10 Cd2 96.8(4) . 4 ?
C28 O4 Cd3 91.2(4) . 4_464 ?
Cd3 O3W H3WA 110.0 . . ?
Cd3 O3W H3WB 109.6 . . ?
H3WA O3W H3WB 103.9 . . ?
C1 O1 Cd1 122.7(4) . . ?
C1 O1 Cd2 129.6(4) . 4_565 ?
Cd1 O1 Cd2 104.0(2) . 4_565 ?
C14 N1 C29 113.2(5) . . ?
C14 N1 C15 114.8(5) . . ?
C29 N1 C15 114.2(5) . . ?
C71 N2 C56 113.2(4) . . ?
C71 N2 C57 115.1(5) . . ?
C56 N2 C57 113.3(5) . . ?
O3 C28 O4 119.9(6) . . ?
O3 C28 C25 119.6(6) . . ?
O4 C28 C25 120.3(6) . . ?
O3 C28 Cd3 59.0(3) . 4_464 ?
O4 C28 Cd3 61.1(3) . 4_464 ?
C25 C28 Cd3 170.9(4) . 4_464 ?
Cd1 O2W H2WA 109.5 . . ?
Cd1 O2W H2WB 109.4 . . ?
H2WA O2W H2WB 104.3 . . ?
O11 C84 O12 122.7(5) . . ?
O11 C84 C81 118.2(5) . . ?
O12 C84 C81 119.0(5) . . ?
C58 C63 C62 121.8(6) . . ?
C58 C63 H63 119.1 . . ?
C62 C63 H63 119.1 . . ?
Cd2 O4W H4WA 141.8 . . ?
Cd2 O4W H4WB 112.4 . . ?
H4WA O4W H4WB 104.5 . . ?
C63 C62 C61 120.6(5) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C23 C24 C25 120.2(6) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C23 C22 121.6(6) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C35 C30 C31 116.7(5) . . ?
C35 C30 C29 124.8(5) . . ?
C31 C30 C29 118.5(5) . . ?
C16 C21 C20 121.5(6) . . ?
C16 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C26 C25 C24 118.6(6) . . ?
C26 C25 C28 122.0(6) . . ?
C24 C25 C28 119.2(6) . . ?
C79 C80 C81 119.3(5) . . ?
C79 C80 H80 120.4 . . ?
C81 C80 H80 120.4 . . ?
C52 C51 C50 120.8(6) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C79 C78 C83 116.6(5) . . ?
C79 C78 C75 121.9(5) . . ?
C83 C78 C75 121.5(6) . . ?
C4 C3 C2 120.6(7) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
O6 C42 O5 119.1(6) . . ?
O6 C42 C39 122.0(6) . . ?
O5 C42 C39 118.9(6) . . ?
C52 C53 C54 117.3(6) . . ?
C52 C53 C56 122.2(6) . . ?
C54 C53 C56 120.4(6) . . ?
C63 C58 C59 117.6(6) . . ?
C63 C58 C57 121.1(5) . . ?
C59 C58 C57 121.3(6) . . ?
C53 C52 C51 122.0(7) . . ?
C53 C52 H52 119.0 . . ?
C51 C52 H52 119.0 . . ?
C78 C79 C80 122.3(5) . . ?
C78 C79 H79 118.9 . . ?
C80 C79 H79 118.9 . . ?
C60 C61 C62 117.4(5) . . ?
C60 C61 C64 121.6(5) . . ?
C62 C61 C64 120.9(5) . . ?
O10 C70 O9 122.1(6) . . ?
O10 C70 C67 117.0(6) . . ?
O9 C70 C67 120.9(6) . . ?
O10 C70 Cd2 56.2(3) . 4 ?
O9 C70 Cd2 66.7(3) . 4 ?
C67 C70 Cd2 167.0(4) . 4 ?
C34 C33 C32 116.2(5) . . ?
C34 C33 C36 123.2(6) . . ?
C32 C33 C36 120.7(5) . . ?
C32 C31 C30 121.6(5) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C81 C82 C83 120.6(6) . . ?
C81 C82 H82 119.7 . . ?
C83 C82 H82 119.7 . . ?
C73 C74 C75 121.5(6) . . ?
C73 C74 H74 119.2 . . ?
C75 C74 H74 119.2 . . ?
C54 C55 C50 121.2(6) . . ?
C54 C55 H55 119.4 . . ?
C50 C55 H55 119.4 . . ?
C55 C54 C53 121.0(6) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
N1 C29 C30 119.6(5) . . ?
N1 C29 H29A 107.4 . . ?
C30 C29 H29A 107.4 . . ?
N1 C29 H29B 107.4 . . ?
C30 C29 H29B 107.4 . . ?
H29A C29 H29B 107.0 . . ?
C82 C81 C80 119.3(5) . . ?
C82 C81 C84 121.6(5) . . ?
C80 C81 C84 119.1(5) . . ?
C74 C73 C72 121.3(6) . . ?
C74 C73 H73 119.3 . . ?
C72 C73 H73 119.3 . . ?
C65 C64 C69 119.6(6) . . ?
C65 C64 C61 120.5(5) . . ?
C69 C64 C61 119.8(6) . . ?
C40 C39 C38 117.7(5) . . ?
C40 C39 C42 120.1(6) . . ?
C38 C39 C42 122.1(5) . . ?
C38 C37 C36 121.3(6) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C75 C76 C77 122.4(5) . . ?
C75 C76 H76 118.8 . . ?
C77 C76 H76 118.8 . . ?
N2 C56 C53 111.4(4) . . ?
N2 C56 H56A 109.3 . . ?
C53 C56 H56A 109.3 . . ?
N2 C56 H56B 109.3 . . ?
C53 C56 H56B 109.3 . . ?
H56A C56 H56B 108.0 . . ?
O2 C1 O1 124.1(6) . . ?
O2 C1 C2 117.3(6) . . ?
O1 C1 C2 118.6(6) . . ?
C4 C5 C6 117.3(6) . . ?
C4 C5 C8 122.6(6) . . ?
C6 C5 C8 120.1(6) . . ?
N2 C57 C58 112.2(5) . . ?
N2 C57 H57A 109.2 . . ?
C58 C57 H57A 109.2 . . ?
N2 C57 H57B 109.2 . . ?
C58 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C40 C41 C36 121.4(6) . . ?
C40 C41 H41 119.3 . . ?
C36 C41 H41 119.3 . . ?
C7 C2 C3 118.7(6) . . ?
C7 C2 C1 120.0(6) . . ?
C3 C2 C1 121.4(6) . . ?
O7 C43 O8 125.8(6) . . ?
O7 C43 C44 115.9(5) . . ?
O8 C43 C44 118.3(6) . . ?
C37 C36 C41 117.0(6) . . ?
C37 C36 C33 121.9(6) . . ?
C41 C36 C33 121.2(5) . . ?
C67 C68 C69 119.7(6) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C27 C26 C25 121.2(6) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C10 C11 C12 118.1(6) . . ?
C10 C11 C14 120.7(6) . . ?
C12 C11 C14 121.2(6) . . ?
C65 C66 C67 119.5(6) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 H66 120.2 . . ?
N1 C15 C16 113.0(5) . . ?
N1 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
N1 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C59 C60 C61 120.8(6) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C3 C4 C5 122.2(6) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C51 C50 C55 117.6(6) . . ?
C51 C50 C47 120.2(6) . . ?
C55 C50 C47 122.2(6) . . ?
C2 C7 C6 121.4(6) . . ?
C2 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C34 C35 C30 121.7(5) . . ?
C34 C35 H35 119.1 . . ?
C30 C35 H35 119.1 . . ?
C64 C65 C66 120.5(6) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C17 C18 C19 121.0(6) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
N2 C71 C72 119.1(5) . . ?
N2 C71 H71A 107.5 . . ?
C72 C71 H71A 107.5 . . ?
N2 C71 H71B 107.5 . . ?
C72 C71 H71B 107.5 . . ?
H71A C71 H71B 107.0 . . ?
C46 C45 C44 119.9(6) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C31 C32 C33 122.0(5) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C76 C75 C74 116.3(5) . . ?
C76 C75 C78 122.0(5) . . ?
C74 C75 C78 121.7(6) . . ?
C7 C6 C5 119.8(6) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C45 C46 C47 122.7(6) . . ?
C45 C46 H46 118.7 . . ?
C47 C46 H46 118.7 . . ?
C37 C38 C39 121.2(6) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
C77 C72 C73 117.1(6) . . ?
C77 C72 C71 118.9(5) . . ?
C73 C72 C71 124.0(5) . . ?
N1 C14 C11 112.0(5) . . ?
N1 C14 H14A 109.2 . . ?
C11 C14 H14A 109.2 . . ?
N1 C14 H14B 109.2 . . ?
C11 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C82 C83 C78 121.9(6) . . ?
C82 C83 H83 119.1 . . ?
C78 C83 H83 119.1 . . ?
C41 C40 C39 121.4(6) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C20 C19 C18 117.5(6) . . ?
C20 C19 C22 121.5(5) . . ?
C18 C19 C22 121.0(5) . . ?
C21 C20 C19 121.4(6) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C13 C12 C11 120.5(6) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C68 C67 C66 120.0(6) . . ?
C68 C67 C70 119.8(6) . . ?
C66 C67 C70 120.1(6) . . ?
C12 C13 C8 122.6(6) . . ?
C12 C13 H13 118.7 . . ?
C8 C13 H13 118.7 . . ?
C21 C16 C17 117.6(5) . . ?
C21 C16 C15 122.3(6) . . ?
C17 C16 C15 120.1(5) . . ?
C72 C77 C76 121.3(6) . . ?
C72 C77 H77 119.3 . . ?
C76 C77 H77 119.3 . . ?
C13 C8 C9 116.2(5) . . ?
C13 C8 C5 122.2(6) . . ?
C9 C8 C5 121.6(6) . . ?
C49 C48 C47 121.6(6) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C46 C47 C48 116.7(6) . . ?
C46 C47 C50 121.6(6) . . ?
C48 C47 C50 121.7(6) . . ?
C64 C69 C68 120.6(6) . . ?
C64 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
C11 C10 C9 121.4(6) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C60 C59 C58 121.7(6) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C35 C34 C33 121.8(6) . . ?
C35 C34 H34 119.1 . . ?
C33 C34 H34 119.1 . . ?
C26 C27 C22 121.2(6) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
C10 C9 C8 121.0(6) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C18 C17 C16 120.8(5) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C23 C22 C27 117.2(6) . . ?
C23 C22 C19 122.0(6) . . ?
C27 C22 C19 120.8(6) . . ?
C45 C44 C49 118.8(6) . . ?
C45 C44 C43 119.7(6) . . ?
C49 C44 C43 121.5(6) . . ?
C48 C49 C44 120.3(6) . . ?
C48 C49 H49 119.9 . . ?
C44 C49 H49 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd3 O3 C28 O4 -5.4(6) 4_464 . . . ?
Cd3 O3 C28 C25 169.6(5) 4_464 . . . ?
Cd3 O4 C28 O3 5.3(6) 4_464 . . . ?
Cd3 O4 C28 C25 -169.7(5) 4_464 . . . ?
Cd2 O11 C84 O12 9.0(7) . . . . ?
Cd2 O11 C84 C81 -168.0(5) . . . . ?
Cd3 O12 C84 O11 92.7(7) 2_464 . . . ?
Cd2 O12 C84 O11 -8.1(7) . . . . ?
Cd3 O12 C84 C81 -90.4(6) 2_464 . . . ?
Cd2 O12 C84 C81 168.9(6) . . . . ?
C58 C63 C62 C61 0.5(9) . . . . ?
C25 C24 C23 C22 -0.8(10) . . . . ?
C23 C24 C25 C26 0.0(9) . . . . ?
C23 C24 C25 C28 -176.3(6) . . . . ?
O3 C28 C25 C26 172.1(6) . . . . ?
O4 C28 C25 C26 -12.9(9) . . . . ?
O3 C28 C25 C24 -11.7(9) . . . . ?
O4 C28 C25 C24 163.3(6) . . . . ?
Cd2 O6 C42 O5 -98.1(6) 2_665 . . . ?
Cd3 O6 C42 O5 7.7(6) . . . . ?
Cd2 O6 C42 C39 84.5(7) 2_665 . . . ?
Cd3 O6 C42 C39 -169.7(6) . . . . ?
Cd3 O5 C42 O6 -8.4(7) . . . . ?
Cd3 O5 C42 C39 169.0(5) . . . . ?
C62 C63 C58 C59 -2.9(9) . . . . ?
C62 C63 C58 C57 177.5(6) . . . . ?
C54 C53 C52 C51 -2.6(10) . . . . ?
C56 C53 C52 C51 173.4(6) . . . . ?
C50 C51 C52 C53 -1.0(10) . . . . ?
C83 C78 C79 C80 0.5(9) . . . . ?
C75 C78 C79 C80 179.6(6) . . . . ?
C81 C80 C79 C78 -0.8(10) . . . . ?
C63 C62 C61 C60 1.4(9) . . . . ?
C63 C62 C61 C64 -175.1(6) . . . . ?
Cd2 O10 C70 O9 10.8(7) 4 . . . ?
Cd2 O10 C70 C67 -167.1(5) 4 . . . ?
Cd1 O9 C70 O10 86.7(7) 1_545 . . . ?
Cd2 O9 C70 O10 -9.8(7) 4 . . . ?
Cd1 O9 C70 C67 -95.5(6) 1_545 . . . ?
Cd2 O9 C70 C67 168.1(5) 4 . . . ?
Cd1 O9 C70 Cd2 96.5(3) 1_545 . . 4 ?
C35 C30 C31 C32 -0.1(9) . . . . ?
C29 C30 C31 C32 -177.7(6) . . . . ?
C50 C55 C54 C53 -0.9(10) . . . . ?
C52 C53 C54 C55 3.5(9) . . . . ?
C56 C53 C54 C55 -172.6(6) . . . . ?
C14 N1 C29 C30 56.2(7) . . . . ?
C15 N1 C29 C30 -77.6(7) . . . . ?
C35 C30 C29 N1 32.2(9) . . . . ?
C31 C30 C29 N1 -150.5(6) . . . . ?
C83 C82 C81 C80 -1.7(10) . . . . ?
C83 C82 C81 C84 176.5(6) . . . . ?
C79 C80 C81 C82 1.4(10) . . . . ?
C79 C80 C81 C84 -176.9(6) . . . . ?
O11 C84 C81 C82 -5.1(10) . . . . ?
O12 C84 C81 C82 177.8(6) . . . . ?
O11 C84 C81 C80 173.2(6) . . . . ?
O12 C84 C81 C80 -4.0(9) . . . . ?
C75 C74 C73 C72 1.4(11) . . . . ?
C60 C61 C64 C65 -32.2(10) . . . . ?
C62 C61 C64 C65 144.1(6) . . . . ?
C60 C61 C64 C69 150.0(6) . . . . ?
C62 C61 C64 C69 -33.6(9) . . . . ?
O6 C42 C39 C40 6.8(10) . . . . ?
O5 C42 C39 C40 -170.5(6) . . . . ?
O6 C42 C39 C38 -177.8(7) . . . . ?
O5 C42 C39 C38 4.8(10) . . . . ?
C71 N2 C56 C53 -170.7(5) . . . . ?
C57 N2 C56 C53 55.7(7) . . . . ?
C52 C53 C56 N2 -108.1(7) . . . . ?
C54 C53 C56 N2 67.8(8) . . . . ?
Cd1 O1 C1 O2 -65.9(9) . . . . ?
Cd2 O1 C1 O2 88.7(8) 4_565 . . . ?
Cd1 O1 C1 C2 115.1(5) . . . . ?
Cd2 O1 C1 C2 -90.3(7) 4_565 . . . ?
C71 N2 C57 C58 135.7(5) . . . . ?
C56 N2 C57 C58 -91.7(6) . . . . ?
C63 C58 C57 N2 -47.4(7) . . . . ?
C59 C58 C57 N2 133.0(6) . . . . ?
C4 C3 C2 C7 -1.6(10) . . . . ?
C4 C3 C2 C1 179.7(6) . . . . ?
O2 C1 C2 C7 -8.9(10) . . . . ?
O1 C1 C2 C7 170.2(6) . . . . ?
O2 C1 C2 C3 169.8(6) . . . . ?
O1 C1 C2 C3 -11.1(9) . . . . ?
Cd1 O7 C43 O8 -11.6(10) . . . . ?
Cd1 O7 C43 C44 166.2(4) . . . . ?
Cd3 O8 C43 O7 -103.2(8) 4_454 . . . ?
Cd3 O8 C43 C44 79.0(8) 4_454 . . . ?
C38 C37 C36 C41 -1.0(10) . . . . ?
C38 C37 C36 C33 179.3(6) . . . . ?
C40 C41 C36 C37 1.1(10) . . . . ?
C40 C41 C36 C33 -179.2(6) . . . . ?
C34 C33 C36 C37 179.2(6) . . . . ?
C32 C33 C36 C37 -1.4(9) . . . . ?
C34 C33 C36 C41 -0.4(10) . . . . ?
C32 C33 C36 C41 179.0(6) . . . . ?
C24 C25 C26 C27 0.9(10) . . . . ?
C28 C25 C26 C27 177.1(6) . . . . ?
C14 N1 C15 C16 90.2(6) . . . . ?
C29 N1 C15 C16 -136.7(5) . . . . ?
C62 C61 C60 C59 -0.9(10) . . . . ?
C64 C61 C60 C59 175.6(6) . . . . ?
C2 C3 C4 C5 1.2(11) . . . . ?
C6 C5 C4 C3 0.5(10) . . . . ?
C8 C5 C4 C3 179.4(6) . . . . ?
C52 C51 C50 C55 3.7(9) . . . . ?
C52 C51 C50 C47 -177.5(6) . . . . ?
C54 C55 C50 C51 -2.7(9) . . . . ?
C54 C55 C50 C47 178.5(6) . . . . ?
C3 C2 C7 C6 0.3(10) . . . . ?
C1 C2 C7 C6 179.1(6) . . . . ?
C31 C30 C35 C34 0.2(10) . . . . ?
C29 C30 C35 C34 177.6(6) . . . . ?
C69 C64 C65 C66 -0.4(9) . . . . ?
C61 C64 C65 C66 -178.1(6) . . . . ?
C67 C66 C65 C64 1.0(9) . . . . ?
C56 N2 C71 C72 -56.0(8) . . . . ?
C57 N2 C71 C72 76.7(7) . . . . ?
C30 C31 C32 C33 -0.1(10) . . . . ?
C34 C33 C32 C31 0.3(10) . . . . ?
C36 C33 C32 C31 -179.1(6) . . . . ?
C77 C76 C75 C74 2.1(10) . . . . ?
C77 C76 C75 C78 -179.4(6) . . . . ?
C73 C74 C75 C76 -2.3(10) . . . . ?
C73 C74 C75 C78 179.2(6) . . . . ?
C79 C78 C75 C76 -174.0(6) . . . . ?
C83 C78 C75 C76 5.1(9) . . . . ?
C79 C78 C75 C74 4.4(9) . . . . ?
C83 C78 C75 C74 -176.5(6) . . . . ?
C2 C7 C6 C5 1.4(10) . . . . ?
C4 C5 C6 C7 -1.7(9) . . . . ?
C8 C5 C6 C7 179.3(6) . . . . ?
C44 C45 C46 C47 0.0(10) . . . . ?
C36 C37 C38 C39 1.0(11) . . . . ?
C40 C39 C38 C37 -0.9(10) . . . . ?
C42 C39 C38 C37 -176.4(7) . . . . ?
C74 C73 C72 C77 -0.2(10) . . . . ?
C74 C73 C72 C71 -177.3(6) . . . . ?
N2 C71 C72 C77 147.3(6) . . . . ?
N2 C71 C72 C73 -35.6(9) . . . . ?
C29 N1 C14 C11 169.5(5) . . . . ?
C15 N1 C14 C11 -56.9(7) . . . . ?
C10 C11 C14 N1 -67.3(8) . . . . ?
C12 C11 C14 N1 108.7(7) . . . . ?
C81 C82 C83 C78 1.4(10) . . . . ?
C79 C78 C83 C82 -0.8(9) . . . . ?
C75 C78 C83 C82 -179.9(6) . . . . ?
C36 C41 C40 C39 -1.2(10) . . . . ?
C38 C39 C40 C41 1.0(10) . . . . ?
C42 C39 C40 C41 176.6(6) . . . . ?
C17 C18 C19 C20 -5.0(9) . . . . ?
C17 C18 C19 C22 174.0(6) . . . . ?
C16 C21 C20 C19 -1.2(11) . . . . ?
C18 C19 C20 C21 4.4(10) . . . . ?
C22 C19 C20 C21 -174.6(6) . . . . ?
C10 C11 C12 C13 3.8(9) . . . . ?
C14 C11 C12 C13 -172.3(6) . . . . ?
C69 C68 C67 C66 -0.9(9) . . . . ?
C69 C68 C67 C70 177.2(6) . . . . ?
C65 C66 C67 C68 -0.4(9) . . . . ?
C65 C66 C67 C70 -178.5(5) . . . . ?
O10 C70 C67 C68 -0.9(9) . . . . ?
O9 C70 C67 C68 -178.9(6) . . . . ?
Cd2 C70 C67 C68 -56(2) 4 . . . ?
O10 C70 C67 C66 177.2(6) . . . . ?
O9 C70 C67 C66 -0.8(9) . . . . ?
Cd2 C70 C67 C66 122(2) 4 . . . ?
C11 C12 C13 C8 -0.3(10) . . . . ?
C20 C21 C16 C17 -1.4(10) . . . . ?
C20 C21 C16 C15 177.6(6) . . . . ?
N1 C15 C16 C21 -129.6(6) . . . . ?
N1 C15 C16 C17 49.4(8) . . . . ?
C73 C72 C77 C76 0.0(10) . . . . ?
C71 C72 C77 C76 177.2(6) . . . . ?
C75 C76 C77 C72 -1.0(10) . . . . ?
C12 C13 C8 C9 -3.0(9) . . . . ?
C12 C13 C8 C5 178.4(6) . . . . ?
C4 C5 C8 C13 170.7(6) . . . . ?
C6 C5 C8 C13 -10.4(9) . . . . ?
C4 C5 C8 C9 -7.8(9) . . . . ?
C6 C5 C8 C9 171.1(6) . . . . ?
C45 C46 C47 C48 1.4(9) . . . . ?
C45 C46 C47 C50 -179.2(6) . . . . ?
C49 C48 C47 C46 -0.8(9) . . . . ?
C49 C48 C47 C50 179.8(6) . . . . ?
C51 C50 C47 C46 13.5(9) . . . . ?
C55 C50 C47 C46 -167.8(6) . . . . ?
C51 C50 C47 C48 -167.2(6) . . . . ?
C55 C50 C47 C48 11.6(9) . . . . ?
C65 C64 C69 C68 -0.9(10) . . . . ?
C61 C64 C69 C68 176.8(6) . . . . ?
C67 C68 C69 C64 1.5(10) . . . . ?
C12 C11 C10 C9 -4.0(10) . . . . ?
C14 C11 C10 C9 172.2(6) . . . . ?
C61 C60 C59 C58 -1.5(11) . . . . ?
C63 C58 C59 C60 3.4(10) . . . . ?
C57 C58 C59 C60 -177.0(6) . . . . ?
C30 C35 C34 C33 0.0(11) . . . . ?
C32 C33 C34 C35 -0.2(10) . . . . ?
C36 C33 C34 C35 179.2(6) . . . . ?
C25 C26 C27 C22 -1.0(10) . . . . ?
C11 C10 C9 C8 0.6(10) . . . . ?
C13 C8 C9 C10 2.9(9) . . . . ?
C5 C8 C9 C10 -178.6(6) . . . . ?
C19 C18 C17 C16 2.5(9) . . . . ?
C21 C16 C17 C18 0.8(9) . . . . ?
C15 C16 C17 C18 -178.3(5) . . . . ?
C24 C23 C22 C27 0.8(9) . . . . ?
C24 C23 C22 C19 -178.4(6) . . . . ?
C26 C27 C22 C23 0.1(9) . . . . ?
C26 C27 C22 C19 179.2(6) . . . . ?
C20 C19 C22 C23 -148.8(6) . . . . ?
C18 C19 C22 C23 32.3(9) . . . . ?
C20 C19 C22 C27 32.2(9) . . . . ?
C18 C19 C22 C27 -146.8(6) . . . . ?
C46 C45 C44 C49 -2.0(10) . . . . ?
C46 C45 C44 C43 179.9(6) . . . . ?
O7 C43 C44 C45 12.1(9) . . . . ?
O8 C43 C44 C45 -169.9(6) . . . . ?
O7 C43 C44 C49 -165.9(6) . . . . ?
O8 C43 C44 C49 12.1(9) . . . . ?
C47 C48 C49 C44 -1.2(10) . . . . ?
C45 C44 C49 C48 2.6(9) . . . . ?
C43 C44 C49 C48 -179.3(6) . . . . ?

_refine_diff_density_max         1.412
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.080

