# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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. 
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data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2284476'
loop_
_audit_author_name
_audit_author_address
'Chen Wang'
;College of Chemistry and Chemical Engineering, Liaoning Normal University
China
;
_audit_update_record             
;
2023-07-26 deposited with the CCDC.	2023-11-03 downloaded from the CCDC.
;
_audit_creation_date             2023-07-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H59 Cd3 N O15, [+ solvents]'
_chemical_formula_sum            'C84 H59 Cd3 N O15'
_chemical_formula_weight         1659.52
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   17.7252(4)
_cell_length_b                   41.8784(10)
_cell_length_c                   34.5610(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     25654.7(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9278
_cell_measurement_temperature    298.4
_cell_measurement_theta_max      25.322
_cell_measurement_theta_min      2.549
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0958 before and 0.0570 after correction.
The Ratio of minimum to maximum transmission is 0.8901.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.859
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6672
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            166964
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.374
_diffrn_reflns_theta_min         2.199
_diffrn_ambient_temperature      298.4
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17109
_reflns_number_total             23522
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         23522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0487
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0716P)²+28.5958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1458
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid bond restraints
 Cd3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3.a Rotating group:
 O5(H5a,H5b), O7(H7a,H7b)
3.b Aromatic/amide H refined with riding coordinates:
 C73(H73), C74(H74), C76(H76), C77(H77), C70(H70), C69(H69), C67(H67),
 C66(H66), C4(H4), C3(H3), C7(H7), C6(H6), C12(H12), C10(H10), C9(H9), C13(H13),
  C47(H47), C43(H43), C44(H44), C46(H46), C49(H49), C50(H50), C52(H52),
 C53(H53), C30(H30), C34(H34), C33(H33), C31(H31), C36(H36), C37(H37), C39(H39),
  C40(H40), C22(H22), C26(H26), C25(H25), C23(H23), C79(H79), C80(H80),
 C82(H82), C83(H83), C20(H20), C16(H16), C17(H17), C19(H19), C61(H61), C63(H63),
  C64(H64), C60(H60), C55(H55)
3.c Fitted hexagon refined as free rotating group:
 C72(C73,C74,C75,C76,C77), C65(C70,C69,C68,C67,C66), C5(C4,C3,C2,C7,C6),
 C12(C11,C10,C9,C8,C13), C47(C42,C43,C44,C45,C46), C48(C49,C50,C51,C52,C53),
 C30(C29,C34,C33,C32,C31), C35(C36,C37,C38,C39,C40), C22(C21,C26,C25,C24,C23),
 C78(C79,C80,C81,C82,C83), C20(C15,C16,C17,C18,C19), C61(C62,C63,C64,C59,C60)
3.d Idealised Me refined as rotating group:
 C56(H56a,H56b,H56c), C57(H57a,H57b,H57c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Cd4 Cd 0.500000 1.23607(2) 0.750000 0.03886(10) Uani 1 2 d S T P . .
Cd1 Cd 0.500000 0.76682(2) 0.750000 0.03924(10) Uani 1 2 d S T P . .
Cd3 Cd 0.86243(2) 0.26076(2) 0.33938(2) 0.04723(9) Uani 1 1 d . . . . .
Cd2 Cd 0.34235(2) 0.75398(2) 0.66798(2) 0.04868(9) Uani 1 1 d . . . . .
O11 O 0.42329(18) 0.27723(7) 0.69579(9) 0.0671(8) Uani 1 1 d . . . . .
O4 O 0.40733(16) 0.71872(6) 0.70419(9) 0.0619(8) Uani 1 1 d . . . . .
O2 O 0.38848(16) 0.79092(6) 0.71361(9) 0.0629(8) Uani 1 1 d . . . . .
O3 O 0.52936(17) 0.73095(7) 0.70567(10) 0.0694(9) Uani 1 1 d . . . . .
O14 O 0.40824(16) 1.20363(6) 0.70644(10) 0.0669(9) Uani 1 1 d . . . . .
O6 O 0.23394(16) 0.74753(7) 0.70654(9) 0.0580(7) Uani 1 1 d . . . . .
O10 O 0.54334(18) 0.27569(7) 0.71319(10) 0.0728(9) Uani 1 1 d . . . . .
O12 O 0.7888(2) 0.70645(7) 0.36506(10) 0.0773(10) Uani 1 1 d . . . . .
O8 O 0.8059(2) 0.29903(7) 0.37158(10) 0.0832(11) Uani 1 1 d . . . . .
O13 O 0.6755(2) 0.72418(8) 0.38234(10) 0.0766(9) Uani 1 1 d . . . . .
O1 O 0.41749(19) 0.80369(7) 0.77316(10) 0.0724(9) Uani 1 1 d . . . . .
O15 O 0.41207(18) 1.20073(7) 0.76979(11) 0.0741(9) Uani 1 1 d . . . . .
O9 O 0.6848(2) 0.28668(9) 0.37137(11) 0.0961(12) Uani 1 1 d . . . . .
C72 C 0.08237(13) 1.03173(5) 0.74366(7) 0.0434(9) Uani 1 1 d G . . . .
C73 C 0.12890(14) 1.03579(5) 0.71167(7) 0.0532(10) Uani 1 1 d G . . . .
H73 H 0.128647 1.020754 0.691861 0.064 Uiso 1 1 calc R U . . .
C74 C 0.17581(14) 1.06231(6) 0.70927(7) 0.0550(10) Uani 1 1 d G . . . .
H74 H 0.206944 1.065025 0.687865 0.066 Uiso 1 1 calc R U . . .
C75 C 0.17619(14) 1.08478(5) 0.73888(8) 0.0520(10) Uani 1 1 d G . . . .
C76 C 0.12966(16) 1.08072(6) 0.77087(7) 0.0760(15) Uani 1 1 d G . . . .
H76 H 0.129908 1.095753 0.790680 0.091 Uiso 1 1 calc R U . . .
C77 C 0.08274(15) 1.05420(6) 0.77327(7) 0.0691(13) Uani 1 1 d G . . . .
H77 H 0.051610 1.051483 0.794676 0.083 Uiso 1 1 calc R U . . .
C1 C 0.4756(2) 0.71223(9) 0.69867(12) 0.0498(9) Uani 1 1 d . . . . .
C28 C 0.6298(2) 0.50248(8) 0.53649(12) 0.0499(10) Uani 1 1 d . . . . .
C27 C 0.4879(2) 0.28928(9) 0.69751(13) 0.0542(10) Uani 1 1 d . . . . .
C14 C 0.6016(3) 0.50162(7) 0.57278(12) 0.0487(10) Uani 1 1 d . . . . .
N1 N 0.2444(2) 0.75405(11) 0.77170(12) 0.0724(12) Uani 1 1 d . . . . .
C54 C 0.7274(3) 0.70455(10) 0.38303(13) 0.0583(11) Uani 1 1 d . . . . .
C58 C 0.3786(2) 0.80778(9) 0.74313(14) 0.0550(11) Uani 1 1 d . . . . .
C65 C 0.17627(13) 0.91685(5) 0.74135(8) 0.0479(9) Uani 1 1 d G . . . .
C70 C 0.19678(11) 0.94313(6) 0.76355(7) 0.0536(10) Uani 1 1 d G . . . .
H70 H 0.241112 0.942682 0.777937 0.064 Uiso 1 1 calc R U . . .
C69 C 0.15103(13) 0.97008(5) 0.76426(7) 0.0514(10) Uani 1 1 d G . . . .
H69 H 0.164754 0.987666 0.779115 0.062 Uiso 1 1 calc R U . . .
C68 C 0.08477(12) 0.97076(4) 0.74276(8) 0.0446(9) Uani 1 1 d G . . . .
C67 C 0.06426(12) 0.94448(6) 0.72056(8) 0.0645(12) Uani 1 1 d G . . . .
H67 H 0.019934 0.944930 0.706176 0.077 Uiso 1 1 calc R U . . .
C66 C 0.11001(14) 0.91753(5) 0.71985(8) 0.0672(13) Uani 1 1 d G . . . .
H66 H 0.096291 0.899946 0.704997 0.081 Uiso 1 1 calc R U . . .
C84 C 0.3869(2) 1.19127(9) 0.73790(15) 0.0577(11) Uani 1 1 d . . . . .
C5 C 0.53332(16) 0.62099(5) 0.65148(9) 0.0498(9) Uani 1 1 d G . . . .
C4 C 0.58374(15) 0.64629(7) 0.64854(12) 0.123(3) Uani 1 1 d G . . . .
H4 H 0.629822 0.643428 0.636151 0.148 Uiso 1 1 calc R U . . .
C3 C 0.56528(16) 0.67588(6) 0.66410(12) 0.123(3) Uani 1 1 d G . . . .
H3 H 0.599008 0.692816 0.662131 0.148 Uiso 1 1 calc R U . . .
C2 C 0.49640(15) 0.68017(5) 0.68261(9) 0.0483(9) Uani 1 1 d G . . . .
C7 C 0.44598(14) 0.65486(6) 0.68556(11) 0.098(2) Uani 1 1 d G . . . .
H7 H 0.399894 0.657730 0.697945 0.117 Uiso 1 1 calc R U . . .
C6 C 0.46444(16) 0.62527(5) 0.66999(12) 0.104(2) Uani 1 1 d G . . . .
H6 H 0.430707 0.608342 0.671964 0.125 Uiso 1 1 calc R U . . .
C12 C 0.51586(13) 0.53657(5) 0.61151(8) 0.0561(11) Uani 1 1 d G . . . .
H12 H 0.479187 0.520818 0.609025 0.067 Uiso 1 1 calc R U . . .
C11 C 0.58792(14) 0.53147(4) 0.59690(7) 0.0484(9) Uani 1 1 d G . . . .
C10 C 0.64274(11) 0.55501(6) 0.60061(8) 0.0601(11) Uani 1 1 d G . . . .
H10 H 0.690954 0.551605 0.590835 0.072 Uiso 1 1 calc R U . . .
C9 C 0.62549(12) 0.58364(5) 0.61893(8) 0.0605(11) Uani 1 1 d G . . . .
H9 H 0.662160 0.599392 0.621415 0.073 Uiso 1 1 calc R U . . .
C8 C 0.55342(14) 0.58874(4) 0.63354(8) 0.0478(9) Uani 1 1 d G . . . .
C13 C 0.49861(11) 0.56520(6) 0.62983(8) 0.0556(10) Uani 1 1 d G . . . .
H13 H 0.450393 0.568606 0.639605 0.067 Uiso 1 1 calc R U . . .
C47 C 0.59069(13) 0.55741(6) 0.51280(8) 0.0585(11) Uani 1 1 d G . . . .
H47 H 0.544464 0.554651 0.525084 0.070 Uiso 1 1 calc R U . . .
C42 C 0.64517(16) 0.53359(5) 0.51482(8) 0.0518(10) Uani 1 1 d G . . . .
C43 C 0.71425(15) 0.53772(6) 0.49646(9) 0.0781(15) Uani 1 1 d G . . . .
H43 H 0.750709 0.521783 0.497815 0.094 Uiso 1 1 calc R U . . .
C44 C 0.72885(14) 0.56565(7) 0.47607(9) 0.0780(15) Uani 1 1 d G . . . .
H44 H 0.775076 0.568406 0.463780 0.094 Uiso 1 1 calc R U . . .
C45 C 0.67437(16) 0.58946(5) 0.47404(8) 0.0549(10) Uani 1 1 d G . . . .
C46 C 0.60529(14) 0.58534(5) 0.49240(8) 0.0598(11) Uani 1 1 d G . . . .
H46 H 0.568832 0.601274 0.491048 0.072 Uiso 1 1 calc R U . . .
C48 C 0.69003(17) 0.62021(5) 0.45104(8) 0.0574(11) Uani 1 1 d G . . . .
C49 C 0.74892(18) 0.62107(6) 0.42450(10) 0.0935(19) Uani 1 1 d G . . . .
H49 H 0.779618 0.603272 0.421176 0.112 Uiso 1 1 calc R U . . .
C50 C 0.76193(17) 0.64854(7) 0.40293(9) 0.0912(18) Uani 1 1 d G . . . .
H50 H 0.801327 0.649115 0.385169 0.109 Uiso 1 1 calc R U . . .
C51 C 0.71605(17) 0.67514(5) 0.40789(8) 0.0576(11) Uani 1 1 d G . . . .
C52 C 0.65716(16) 0.67428(5) 0.43443(9) 0.0681(12) Uani 1 1 d G . . . .
H52 H 0.626464 0.692079 0.437754 0.082 Uiso 1 1 calc R U . . .
C53 C 0.64415(15) 0.64681(6) 0.45600(8) 0.0667(12) Uani 1 1 d G . . . .
H53 H 0.604754 0.646237 0.473761 0.080 Uiso 1 1 calc R U . . .
C71 C 0.0371(2) 1.00088(7) 0.74673(12) 0.0455(9) Uani 1 1 d . . . . .
C30 C 0.61249(17) 0.46761(6) 0.47890(8) 0.0683(13) Uani 1 1 d G . . . .
H30 H 0.578353 0.482587 0.469492 0.082 Uiso 1 1 calc R U . . .
C29 C 0.64863(17) 0.47279(5) 0.51403(7) 0.0504(10) Uani 1 1 d G . . . .
C34 C 0.69965(18) 0.45042(7) 0.52809(7) 0.0785(15) Uani 1 1 d G . . . .
H34 H 0.723830 0.453881 0.551599 0.094 Uiso 1 1 calc R U . . .
C33 C 0.71453(18) 0.42286(6) 0.50701(9) 0.0864(17) Uani 1 1 d G . . . .
H33 H 0.748661 0.407886 0.516417 0.104 Uiso 1 1 calc R U . . .
C32 C 0.67838(18) 0.41768(6) 0.47188(8) 0.0621(11) Uani 1 1 d G . . . .
C31 C 0.62736(18) 0.44006(7) 0.45782(7) 0.0745(14) Uani 1 1 d G . . . .
H31 H 0.603184 0.436592 0.434309 0.089 Uiso 1 1 calc R U . . .
O5 O 0.4481(3) 0.76551(15) 0.63153(13) 0.1314(17) Uani 1 1 d . . . . .
H5A H 0.478483 0.749168 0.631537 0.197 Uiso 1 1 d R U . . .
H5B H 0.475044 0.780537 0.642218 0.197 Uiso 1 1 d R U . . .
C41 C 0.7389(3) 0.30365(10) 0.38050(13) 0.0663(13) Uani 1 1 d . . . . .
O7 O 0.9695(2) 0.26808(12) 0.37470(13) 0.1246(16) Uani 1 1 d . . . . .
H7A H 0.975186 0.265749 0.399351 0.187 Uiso 1 1 d R U . . .
H7B H 1.013453 0.273857 0.366499 0.187 Uiso 1 1 d R U . . .
C35 C 0.69398(18) 0.38752(6) 0.44843(10) 0.0650(12) Uani 1 1 d G . . . .
C36 C 0.63497(14) 0.37132(8) 0.43065(12) 0.102(2) Uani 1 1 d G . . . .
H36 H 0.585733 0.378661 0.433378 0.122 Uiso 1 1 calc R U . . .
C37 C 0.64954(16) 0.34416(8) 0.40878(11) 0.100(2) Uani 1 1 d G . . . .
H37 H 0.610056 0.333317 0.396887 0.120 Uiso 1 1 calc R U . . .
C38 C 0.72312(18) 0.33319(6) 0.40470(9) 0.0639(12) Uani 1 1 d G . . . .
C39 C 0.78214(14) 0.34939(8) 0.42248(12) 0.106(2) Uani 1 1 d G . . . .
H39 H 0.831371 0.342051 0.419752 0.128 Uiso 1 1 calc R U . . .
C40 C 0.76757(15) 0.37656(8) 0.44435(12) 0.114(2) Uani 1 1 d G . . . .
H40 H 0.807050 0.387395 0.456244 0.137 Uiso 1 1 calc R U . . .
C22 C 0.57525(14) 0.36998(6) 0.67644(9) 0.0727(14) Uani 1 1 d G . . . .
H22 H 0.617194 0.381838 0.683832 0.087 Uiso 1 1 calc R U . . .
C21 C 0.52553(15) 0.38206(5) 0.64899(8) 0.0467(9) Uani 1 1 d G . . . .
C26 C 0.46283(14) 0.36433(6) 0.63794(8) 0.0639(12) Uani 1 1 d G . . . .
H26 H 0.429570 0.372413 0.619578 0.077 Uiso 1 1 calc R U . . .
C25 C 0.44985(13) 0.33452(6) 0.65433(9) 0.0670(13) Uani 1 1 d G . . . .
H25 H 0.407905 0.322661 0.646934 0.080 Uiso 1 1 calc R U . . .
C24 C 0.49957(15) 0.32244(5) 0.68177(8) 0.0494(9) Uani 1 1 d G . . . .
C23 C 0.56226(14) 0.34017(6) 0.69283(8) 0.0732(14) Uani 1 1 d G . . . .
H23 H 0.595527 0.332086 0.711188 0.088 Uiso 1 1 calc R U . . .
C78 C 0.23103(15) 1.11296(6) 0.73828(8) 0.0559(11) Uani 1 1 d G . . . .
C79 C 0.25155(16) 1.12701(6) 0.70339(7) 0.0641(12) Uani 1 1 d G . . . .
H79 H 0.231656 1.119365 0.680282 0.077 Uiso 1 1 calc R U . . .
C80 C 0.30179(16) 1.15250(6) 0.70305(7) 0.0668(13) Uani 1 1 d G . . . .
H80 H 0.315514 1.161897 0.679710 0.080 Uiso 1 1 calc R U . . .
C81 C 0.33152(15) 1.16393(6) 0.73759(8) 0.0592(11) Uani 1 1 d G . . . .
C82 C 0.31100(18) 1.14988(7) 0.77248(7) 0.0826(16) Uani 1 1 d G . . . .
H82 H 0.330896 1.157525 0.795589 0.099 Uiso 1 1 calc R U . . .
C83 C 0.26076(18) 1.12439(7) 0.77282(7) 0.0817(16) Uani 1 1 d G . . . .
H83 H 0.247038 1.114993 0.796162 0.098 Uiso 1 1 calc R U . . .
C20 C 0.52906(17) 0.44987(6) 0.57531(6) 0.0728(14) Uani 1 1 d G . . . .
H20 H 0.508054 0.454760 0.551370 0.087 Uiso 1 1 calc R U . . .
C15 C 0.57871(16) 0.47111(5) 0.59282(7) 0.0484(9) Uani 1 1 d G . . . .
C16 C 0.61011(16) 0.46380(5) 0.62860(7) 0.0680(13) Uani 1 1 d G . . . .
H16 H 0.643326 0.478015 0.640315 0.082 Uiso 1 1 calc R U . . .
C17 C 0.59186(16) 0.43526(6) 0.64686(6) 0.0654(12) Uani 1 1 d G . . . .
H17 H 0.612863 0.430369 0.670792 0.079 Uiso 1 1 calc R U . . .
C18 C 0.54221(15) 0.41402(5) 0.62934(7) 0.0450(9) Uani 1 1 d G . . . .
C19 C 0.51081(16) 0.42132(6) 0.59357(7) 0.0705(14) Uani 1 1 d G . . . .
H19 H 0.477591 0.407114 0.581847 0.085 Uiso 1 1 calc R U . . .
C61 C 0.23123(16) 0.86744(7) 0.71012(7) 0.0726(14) Uani 1 1 d G . . . .
H61 H 0.202997 0.872003 0.688119 0.087 Uiso 1 1 calc R U . . .
C62 C 0.22554(15) 0.88690(5) 0.74256(8) 0.0527(10) Uani 1 1 d G . . . .
C63 C 0.26773(17) 0.88008(6) 0.77544(7) 0.0662(12) Uani 1 1 d G . . . .
H63 H 0.263931 0.893106 0.797150 0.079 Uiso 1 1 calc R U . . .
C64 C 0.31561(16) 0.85380(6) 0.77587(7) 0.0698(13) Uani 1 1 d G . . . .
H64 H 0.343841 0.849235 0.797871 0.084 Uiso 1 1 calc R U . . .
C59 C 0.32130(15) 0.83433(5) 0.74343(8) 0.0548(10) Uani 1 1 d G . . . .
C60 C 0.27910(17) 0.84115(6) 0.71055(7) 0.0717(14) Uani 1 1 d G . . . .
H60 H 0.282908 0.828131 0.688840 0.086 Uiso 1 1 calc R U . . .
C55 C 0.2167(3) 0.76167(13) 0.73797(17) 0.0761(14) Uani 1 1 d . . . . .
H55 H 0.182237 0.778403 0.736792 0.091 Uiso 1 1 calc R U . . .
C56 C 0.2919(3) 0.72735(16) 0.77718(19) 0.105(2) Uani 1 1 d . . . . .
H56A H 0.269488 0.713156 0.795713 0.157 Uiso 1 1 calc R U . . .
H56B H 0.340123 0.734371 0.786530 0.157 Uiso 1 1 calc R U . . .
H56C H 0.298344 0.716384 0.753014 0.157 Uiso 1 1 calc R U . . .
C57 C 0.2228(4) 0.7723(2) 0.80573(18) 0.128(3) Uani 1 1 d . . . . .
H57A H 0.265436 0.784332 0.814826 0.193 Uiso 1 1 calc R U . . .
H57B H 0.206167 0.758031 0.825681 0.193 Uiso 1 1 calc R U . . .
H57C H 0.182644 0.786703 0.799132 0.193 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
Cd4 O14 2.600(3) . ?
Cd4 O14 2.600(3) 3_656 ?
Cd4 O10 2.227(3) 1_565 ?
Cd4 O10 2.227(3) 3_666 ?
Cd4 O15 2.256(3) . ?
Cd4 O15 2.256(3) 3_656 ?
Cd1 O2 2.551(3) 3_656 ?
Cd1 O2 2.551(3) . ?
Cd1 O3 2.208(3) 3_656 ?
Cd1 O3 2.208(3) . ?
Cd1 O1 2.272(3) 3_656 ?
Cd1 O1 2.272(3) . ?
Cd3 O11 2.274(3) 4_556 ?
Cd3 O14 2.322(3) 4_566 ?
Cd3 O6 2.357(3) 5_666 ?
Cd3 O8 2.193(3) . ?
Cd3 O13 2.236(3) 8_755 ?
Cd3 O7 2.277(4) . ?
Cd2 O4 2.252(3) . ?
Cd2 O2 2.356(3) . ?
Cd2 O6 2.354(3) . ?
Cd2 O12 2.225(3) 4_466 ?
Cd2 O9 2.232(3) 5_666 ?
Cd2 O5 2.309(4) . ?
O11 C27 1.253(5) . ?
O4 C1 1.255(5) . ?
O2 C58 1.253(5) . ?
O3 C1 1.258(5) . ?
O14 C84 1.262(5) . ?
O6 C55 1.274(6) . ?
O10 C27 1.258(5) . ?
O12 C54 1.255(5) . ?
O8 C41 1.243(6) . ?
O13 C54 1.235(5) . ?
O1 C58 1.258(5) . ?
O15 C84 1.253(5) . ?
O9 C41 1.234(6) . ?
C72 C73 1.3900 . ?
C72 C77 1.3900 . ?
C72 C71 1.524(4) . ?
C73 H73 0.9300 . ?
C73 C74 1.3900 . ?
C74 H74 0.9300 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C75 C78 1.529(2) . ?
C76 H76 0.9300 . ?
C76 C77 1.3900 . ?
C77 H77 0.9300 . ?
C1 C2 1.499(4) . ?
C28 C14 1.350(5) . ?
C28 C42 1.527(4) . ?
C28 C29 1.503(4) . ?
C27 C24 1.506(4) . ?
C14 C11 1.522(4) . ?
C14 C15 1.509(4) . ?
N1 C55 1.305(6) . ?
N1 C56 1.412(7) . ?
N1 C57 1.454(7) . ?
C54 C51 1.515(4) . ?
C58 C59 1.506(4) . ?
C65 C70 1.3900 . ?
C65 C66 1.3900 . ?
C65 C62 1.529(2) . ?
C70 H70 0.9300 . ?
C70 C69 1.3900 . ?
C69 H69 0.9300 . ?
C69 C68 1.3900 . ?
C68 C67 1.3900 . ?
C68 C71 1.524(4) . ?
C67 H67 0.9300 . ?
C67 C66 1.3900 . ?
C66 H66 0.9300 . ?
C84 C81 1.508(4) . ?
C5 C4 1.3900 . ?
C5 C6 1.3900 . ?
C5 C8 1.528(2) . ?
C4 H4 0.9300 . ?
C4 C3 1.3900 . ?
C3 H3 0.9300 . ?
C3 C2 1.3900 . ?
C2 C7 1.3900 . ?
C7 H7 0.9300 . ?
C7 C6 1.3900 . ?
C6 H6 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C12 C13 1.3900 . ?
C11 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 C9 1.3900 . ?
C9 H9 0.9300 . ?
C9 C8 1.3900 . ?
C8 C13 1.3900 . ?
C13 H13 0.9300 . ?
C47 H47 0.9300 . ?
C47 C42 1.3900 . ?
C47 C46 1.3900 . ?
C42 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C45 1.3900 . ?
C45 C46 1.3900 . ?
C45 C48 1.539(2) . ?
C46 H46 0.9300 . ?
C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C49 H49 0.9300 . ?
C49 C50 1.3900 . ?
C50 H50 0.9300 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 H52 0.9300 . ?
C52 C53 1.3900 . ?
C53 H53 0.9300 . ?
C71 C71 1.336(8) 3_556 ?
C30 H30 0.9300 . ?
C30 C29 1.3900 . ?
C30 C31 1.3900 . ?
C29 C34 1.3900 . ?
C34 H34 0.9300 . ?
C34 C33 1.3900 . ?
C33 H33 0.9300 . ?
C33 C32 1.3900 . ?
C32 C31 1.3900 . ?
C32 C35 1.526(3) . ?
C31 H31 0.9300 . ?
O5 H5A 0.8711 . ?
O5 H5B 0.8725 . ?
C41 C38 1.519(5) . ?
O7 H7A 0.8635 . ?
O7 H7B 0.8636 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 H36 0.9300 . ?
C36 C37 1.3900 . ?
C37 H37 0.9300 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 H39 0.9300 . ?
C39 C40 1.3900 . ?
C40 H40 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.3900 . ?
C22 C23 1.3900 . ?
C21 C26 1.3900 . ?
C21 C18 1.530(2) . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C24 C23 1.3900 . ?
C23 H23 0.9300 . ?
C78 C79 1.3900 . ?
C78 C83 1.3900 . ?
C79 H79 0.9300 . ?
C79 C80 1.3900 . ?
C80 H80 0.9300 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C82 H82 0.9300 . ?
C82 C83 1.3900 . ?
C83 H83 0.9300 . ?
C20 H20 0.9300 . ?
C20 C15 1.3900 . ?
C20 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 H16 0.9300 . ?
C16 C17 1.3900 . ?
C17 H17 0.9300 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C19 H19 0.9300 . ?
C61 H61 0.9300 . ?
C61 C62 1.3900 . ?
C61 C60 1.3900 . ?
C62 C63 1.3900 . ?
C63 H63 0.9300 . ?
C63 C64 1.3900 . ?
C64 H64 0.9300 . ?
C64 C59 1.3900 . ?
C59 C60 1.3900 . ?
C60 H60 0.9300 . ?
C55 H55 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?

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 Cd4 O14 116.98(12) . 3_656 ?
O10 Cd4 O14 120.28(11) 3_666 . ?
O10 Cd4 O14 105.92(11) 3_666 3_656 ?
O10 Cd4 O14 120.28(11) 1_565 3_656 ?
O10 Cd4 O14 105.93(11) 1_565 . ?
O10 Cd4 O10 83.70(18) 3_666 1_565 ?
O10 Cd4 O15 154.20(13) 3_666 3_656 ?
O10 Cd4 O15 94.44(12) 3_666 . ?
O10 Cd4 O15 94.44(12) 1_565 3_656 ?
O10 Cd4 O15 154.20(13) 1_565 . ?
O15 Cd4 O14 85.05(12) . 3_656 ?
O15 Cd4 O14 53.15(11) 3_656 3_656 ?
O15 Cd4 O14 85.05(12) 3_656 . ?
O15 Cd4 O14 53.15(11) . . ?
O15 Cd4 O15 97.97(18) . 3_656 ?
O2 Cd1 O2 133.40(12) 3_656 . ?
O3 Cd1 O2 115.38(11) 3_656 . ?
O3 Cd1 O2 96.29(11) 3_656 3_656 ?
O3 Cd1 O2 96.29(11) . . ?
O3 Cd1 O2 115.38(11) . 3_656 ?
O3 Cd1 O3 94.26(18) . 3_656 ?
O3 Cd1 O1 149.14(12) . . ?
O3 Cd1 O1 93.79(12) 3_656 . ?
O3 Cd1 O1 93.79(12) . 3_656 ?
O3 Cd1 O1 149.14(12) 3_656 3_656 ?
O1 Cd1 O2 93.23(11) . 3_656 ?
O1 Cd1 O2 53.57(11) . . ?
O1 Cd1 O2 53.57(11) 3_656 3_656 ?
O1 Cd1 O2 93.23(11) 3_656 . ?
O1 Cd1 O1 94.40(18) 3_656 . ?
O11 Cd3 O14 85.35(11) 4_556 4_566 ?
O11 Cd3 O6 83.17(10) 4_556 5_666 ?
O11 Cd3 O7 89.16(15) 4_556 . ?
O14 Cd3 O6 83.62(11) 4_566 5_666 ?
O8 Cd3 O11 177.42(12) . 4_556 ?
O8 Cd3 O14 92.08(12) . 4_566 ?
O8 Cd3 O6 96.80(13) . 5_666 ?
O8 Cd3 O13 91.52(13) . 8_755 ?
O8 Cd3 O7 90.57(17) . . ?
O13 Cd3 O11 91.04(12) 8_755 4_556 ?
O13 Cd3 O14 176.12(11) 8_755 4_566 ?
O13 Cd3 O6 97.38(12) 8_755 5_666 ?
O13 Cd3 O7 89.24(15) 8_755 . ?
O7 Cd3 O14 89.28(14) . 4_566 ?
O7 Cd3 O6 169.93(14) . 5_666 ?
O4 Cd2 O2 83.16(10) . . ?
O4 Cd2 O6 91.58(10) . . ?
O4 Cd2 O5 91.45(15) . . ?
O6 Cd2 O2 88.83(10) . . ?
O12 Cd2 O4 172.54(12) 4_466 . ?
O12 Cd2 O2 90.15(11) 4_466 . ?
O12 Cd2 O6 91.58(12) 4_466 . ?
O12 Cd2 O9 99.39(14) 4_466 5_666 ?
O12 Cd2 O5 84.88(16) 4_466 . ?
O9 Cd2 O4 87.08(13) 5_666 . ?
O9 Cd2 O2 169.73(12) 5_666 . ?
O9 Cd2 O6 94.66(14) 5_666 . ?
O9 Cd2 O5 90.14(19) 5_666 . ?
O5 Cd2 O2 86.92(17) . . ?
O5 Cd2 O6 174.45(17) . . ?
C27 O11 Cd3 137.8(3) . 4_456 ?
C1 O4 Cd2 123.4(3) . . ?
Cd2 O2 Cd1 109.83(10) . . ?
C58 O2 Cd1 86.0(2) . . ?
C58 O2 Cd2 150.1(3) . . ?
C1 O3 Cd1 112.3(3) . . ?
Cd3 O14 Cd4 106.14(10) 4_466 . ?
C84 O14 Cd4 84.4(3) . . ?
C84 O14 Cd3 138.3(3) . 4_466 ?
Cd2 O6 Cd3 103.13(11) . 5_666 ?
C55 O6 Cd3 117.9(3) . 5_666 ?
C55 O6 Cd2 128.7(3) . . ?
C27 O10 Cd4 108.3(3) . 1_545 ?
C54 O12 Cd2 132.2(3) . 4_566 ?
C41 O8 Cd3 132.5(3) . . ?
C54 O13 Cd3 133.9(3) . 8_765 ?
C58 O1 Cd1 98.9(3) . . ?
C84 O15 Cd4 100.8(3) . . ?
C41 O9 Cd2 139.7(4) . 5_666 ?
C73 C72 C77 120.0 . . ?
C73 C72 C71 118.1(2) . . ?
C77 C72 C71 121.7(2) . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 C76 120.0 . . ?
C74 C75 C78 121.03(19) . . ?
C76 C75 C78 118.84(19) . . ?
C75 C76 H76 120.0 . . ?
C75 C76 C77 120.0 . . ?
C77 C76 H76 120.0 . . ?
C72 C77 H77 120.0 . . ?
C76 C77 C72 120.0 . . ?
C76 C77 H77 120.0 . . ?
O4 C1 O3 124.5(4) . . ?
O4 C1 C2 119.2(3) . . ?
O3 C1 C2 116.3(3) . . ?
C14 C28 C42 123.0(3) . . ?
C14 C28 C29 122.7(3) . . ?
C29 C28 C42 114.4(3) . . ?
O11 C27 O10 123.5(4) . . ?
O11 C27 C24 118.7(4) . . ?
O10 C27 C24 117.8(3) . . ?
C28 C14 C11 123.1(3) . . ?
C28 C14 C15 123.3(3) . . ?
C15 C14 C11 113.7(3) . . ?
C55 N1 C56 122.5(5) . . ?
C55 N1 C57 119.6(5) . . ?
C56 N1 C57 117.7(5) . . ?
O12 C54 C51 116.6(4) . . ?
O13 C54 O12 126.5(4) . . ?
O13 C54 C51 116.9(4) . . ?
O2 C58 O1 121.2(4) . . ?
O2 C58 C59 121.1(4) . . ?
O1 C58 C59 117.7(4) . . ?
C70 C65 C66 120.0 . . ?
C70 C65 C62 119.01(18) . . ?
C66 C65 C62 120.93(18) . . ?
C65 C70 H70 120.0 . . ?
C65 C70 C69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C68 C71 115.9(2) . . ?
C67 C68 C69 120.0 . . ?
C67 C68 C71 124.1(2) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
O14 C84 C81 120.0(4) . . ?
O15 C84 O14 121.4(4) . . ?
O15 C84 C81 118.5(4) . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C8 119.62(19) . . ?
C6 C5 C8 120.37(19) . . ?
C5 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 C7 120.0 . . ?
C7 C2 C1 119.8(2) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6 120.0 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C11 C14 118.1(2) . . ?
C10 C11 C14 121.4(2) . . ?
C10 C11 C12 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C8 C5 119.82(18) . . ?
C13 C8 C5 120.08(18) . . ?
C13 C8 C9 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 C12 120.0 . . ?
C8 C13 H13 120.0 . . ?
C42 C47 H47 120.0 . . ?
C42 C47 C46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C42 C28 120.8(2) . . ?
C43 C42 C28 119.2(2) . . ?
C43 C42 C47 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 C48 120.1(2) . . ?
C46 C45 C48 119.9(2) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C49 C48 C45 119.9(2) . . ?
C49 C48 C53 120.0 . . ?
C53 C48 C45 120.1(2) . . ?
C48 C49 H49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50 120.0 . . ?
C50 C51 C54 120.2(3) . . ?
C50 C51 C52 120.0 . . ?
C52 C51 C54 119.7(3) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C48 C53 H53 120.0 . . ?
C52 C53 C48 120.0 . . ?
C52 C53 H53 120.0 . . ?
C72 C71 C68 113.8(3) . . ?
C71 C71 C72 122.03(17) 3_556 . ?
C71 C71 C68 124.13(16) 3_556 . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C29 C28 118.5(2) . . ?
C30 C29 C34 120.0 . . ?
C34 C29 C28 121.5(2) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C35 120.6(2) . . ?
C31 C32 C35 119.4(2) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
Cd2 O5 H5A 109.7 . . ?
Cd2 O5 H5B 111.4 . . ?
H5A O5 H5B 103.2 . . ?
O8 C41 C38 116.1(4) . . ?
O9 C41 O8 126.1(4) . . ?
O9 C41 C38 117.8(4) . . ?
Cd3 O7 H7A 127.7 . . ?
Cd3 O7 H7B 127.9 . . ?
H7A O7 H7B 104.5 . . ?
C36 C35 C32 120.2(2) . . ?
C36 C35 C40 120.0 . . ?
C40 C35 C32 119.8(2) . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C41 119.9(3) . . ?
C39 C38 C41 120.1(3) . . ?
C39 C38 C37 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C21 C18 119.93(18) . . ?
C26 C21 C22 120.0 . . ?
C26 C21 C18 119.99(18) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 C27 119.7(2) . . ?
C25 C24 C23 120.0 . . ?
C23 C24 C27 120.2(2) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C79 C78 C75 120.32(19) . . ?
C79 C78 C83 120.0 . . ?
C83 C78 C75 119.68(19) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 120.0 . . ?
C79 C80 C81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C80 C81 C84 120.9(3) . . ?
C82 C81 C84 119.0(3) . . ?
C82 C81 C80 120.0 . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C78 C83 H83 120.0 . . ?
C82 C83 C78 120.0 . . ?
C82 C83 H83 120.0 . . ?
C15 C20 H20 120.0 . . ?
C15 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C15 C14 120.8(2) . . ?
C20 C15 C16 120.0 . . ?
C16 C15 C14 119.2(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C21 119.27(18) . . ?
C17 C18 C19 120.0 . . ?
C19 C18 C21 120.68(18) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C62 C61 H61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C65 120.02(18) . . ?
C63 C62 C65 119.89(18) . . ?
C63 C62 C61 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C59 120.0 . . ?
C59 C64 H64 120.0 . . ?
C64 C59 C58 119.2(2) . . ?
C64 C59 C60 120.0 . . ?
C60 C59 C58 120.6(2) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
O6 C55 N1 123.9(5) . . ?
O6 C55 H55 118.1 . . ?
N1 C55 H55 118.1 . . ?
N1 C56 H56A 109.5 . . ?
N1 C56 H56B 109.5 . . ?
N1 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N1 C57 H57A 109.5 . . ?
N1 C57 H57B 109.5 . . ?
N1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O5 H5A O3 0.87 2.82 3.277(6) 114.2 . yes
C80 H80 O8 0.93 2.42 3.283(4) 154.7 4_466 yes
C60 H60 O12 0.93 2.36 3.291(4) 177.5 4_466 yes
C55 H55 O11 0.93 2.35 2.950(6) 122.2 8_665 yes
C56 H56B O3 0.96 2.33 3.227(7) 154.5 3_656 yes
C56 H56C O4 0.96 2.57 3.268(7) 130.0 . yes
C57 H57C O10 0.96 2.55 3.251(7) 130.2 6_567 yes

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
Cd4 O14 C84 O15 4.6(4) . . . . ?
Cd4 O14 C84 C81 -173.7(3) . . . . ?
Cd4 O10 C27 O11 -15.9(5) 1_545 . . . ?
Cd4 O10 C27 C24 161.0(3) 1_545 . . . ?
Cd4 O15 C84 O14 -5.4(5) . . . . ?
Cd4 O15 C84 C81 173.0(3) . . . . ?
Cd1 O2 C58 O1 -5.4(4) . . . . ?
Cd1 O2 C58 C59 172.6(3) . . . . ?
Cd1 O3 C1 O4 24.3(5) . . . . ?
Cd1 O3 C1 C2 -155.8(3) . . . . ?
Cd1 O1 C58 O2 6.2(5) . . . . ?
Cd1 O1 C58 C59 -171.9(3) . . . . ?
Cd3 O11 C27 O10 -77.1(6) 4_456 . . . ?
Cd3 O11 C27 C24 105.9(4) 4_456 . . . ?
Cd3 O14 C84 O15 -103.5(5) 4_466 . . . ?
Cd3 O14 C84 C81 78.2(5) 4_466 . . . ?
Cd3 O6 C55 N1 142.0(4) 5_666 . . . ?
Cd3 O8 C41 O9 -2.5(8) . . . . ?
Cd3 O8 C41 C38 177.9(3) . . . . ?
Cd3 O13 C54 O12 25.4(7) 8_765 . . . ?
Cd3 O13 C54 C51 -154.3(3) 8_765 . . . ?
Cd2 O4 C1 O3 70.8(5) . . . . ?
Cd2 O4 C1 C2 -109.1(3) . . . . ?
Cd2 O2 C58 O1 118.6(5) . . . . ?
Cd2 O2 C58 C59 -63.4(7) . . . . ?
Cd2 O6 C55 N1 -79.1(6) . . . . ?
Cd2 O12 C54 O13 10.3(7) 4_566 . . . ?
Cd2 O12 C54 C51 -169.9(3) 4_566 . . . ?
Cd2 O9 C41 O8 -10.8(9) 5_666 . . . ?
Cd2 O9 C41 C38 168.8(3) 5_666 . . . ?
O11 C27 C24 C25 -22.8(5) . . . . ?
O11 C27 C24 C23 161.2(3) . . . . ?
O4 C1 C2 C3 158.0(3) . . . . ?
O4 C1 C2 C7 -20.6(5) . . . . ?
O2 C58 C59 C64 -175.8(3) . . . . ?
O2 C58 C59 C60 -1.3(5) . . . . ?
O3 C1 C2 C3 -21.9(5) . . . . ?
O3 C1 C2 C7 159.4(3) . . . . ?
O14 C84 C81 C80 -1.6(5) . . . . ?
O14 C84 C81 C82 177.6(3) . . . . ?
O10 C27 C24 C25 160.1(3) . . . . ?
O10 C27 C24 C23 -16.0(5) . . . . ?
O12 C54 C51 C50 -16.0(5) . . . . ?
O12 C54 C51 C52 167.1(3) . . . . ?
O8 C41 C38 C37 165.7(4) . . . . ?
O8 C41 C38 C39 -13.7(5) . . . . ?
O13 C54 C51 C50 163.8(3) . . . . ?
O13 C54 C51 C52 -13.1(5) . . . . ?
O1 C58 C59 C64 2.3(5) . . . . ?
O1 C58 C59 C60 176.8(3) . . . . ?
O15 C84 C81 C80 180.0(3) . . . . ?
O15 C84 C81 C82 -0.8(5) . . . . ?
O9 C41 C38 C37 -13.9(6) . . . . ?
O9 C41 C38 C39 166.6(4) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C73 C72 C77 C76 0.0 . . . . ?
C73 C72 C71 C68 52.7(4) . . . . ?
C73 C72 C71 C71 -128.9(5) . . . 3_556 ?
C73 C74 C75 C76 0.0 . . . . ?
C73 C74 C75 C78 175.8(3) . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C74 C75 C78 C79 34.3(3) . . . . ?
C74 C75 C78 C83 -145.3(2) . . . . ?
C75 C76 C77 C72 0.0 . . . . ?
C75 C78 C79 C80 -179.6(3) . . . . ?
C75 C78 C83 C82 179.6(3) . . . . ?
C76 C75 C78 C79 -149.80(19) . . . . ?
C76 C75 C78 C83 30.6(3) . . . . ?
C77 C72 C73 C74 0.0 . . . . ?
C77 C72 C71 C68 -121.9(3) . . . . ?
C77 C72 C71 C71 56.5(6) . . . 3_556 ?
C1 C2 C7 C6 178.7(3) . . . . ?
C28 C14 C11 C12 124.2(4) . . . . ?
C28 C14 C11 C10 -48.2(5) . . . . ?
C28 C14 C15 C20 -52.8(5) . . . . ?
C28 C14 C15 C16 124.8(4) . . . . ?
C28 C42 C43 C44 179.0(3) . . . . ?
C28 C29 C34 C33 178.5(3) . . . . ?
C27 C24 C23 C22 176.1(3) . . . . ?
C14 C28 C42 C47 -49.3(5) . . . . ?
C14 C28 C42 C43 131.8(4) . . . . ?
C14 C28 C29 C30 120.8(4) . . . . ?
C14 C28 C29 C34 -57.7(5) . . . . ?
C14 C11 C10 C9 172.3(3) . . . . ?
C14 C15 C16 C17 -177.6(3) . . . . ?
C54 C51 C52 C53 176.9(3) . . . . ?
C58 C59 C60 C61 -174.4(3) . . . . ?
C65 C70 C69 C68 0.0 . . . . ?
C65 C62 C63 C64 -176.6(3) . . . . ?
C70 C65 C66 C67 0.0 . . . . ?
C70 C65 C62 C61 -148.86(19) . . . . ?
C70 C65 C62 C63 27.8(3) . . . . ?
C70 C69 C68 C67 0.0 . . . . ?
C70 C69 C68 C71 177.7(3) . . . . ?
C69 C68 C67 C66 0.0 . . . . ?
C69 C68 C71 C72 46.5(4) . . . . ?
C69 C68 C71 C71 -131.9(5) . . . 3_556 ?
C68 C67 C66 C65 0.0 . . . . ?
C67 C68 C71 C72 -135.9(3) . . . . ?
C67 C68 C71 C71 45.7(7) . . . 3_556 ?
C66 C65 C70 C69 0.0 . . . . ?
C66 C65 C62 C61 34.1(3) . . . . ?
C66 C65 C62 C63 -149.32(19) . . . . ?
C84 C81 C82 C83 -179.2(3) . . . . ?
C5 C4 C3 C2 0.0 . . . . ?
C5 C8 C13 C12 176.3(3) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C8 C9 8.4(3) . . . . ?
C4 C5 C8 C13 -167.9(2) . . . . ?
C4 C3 C2 C1 -178.7(3) . . . . ?
C4 C3 C2 C7 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C2 C7 C6 C5 0.0 . . . . ?
C6 C5 C4 C3 0.0 . . . . ?
C6 C5 C8 C9 -172.9(2) . . . . ?
C6 C5 C8 C13 10.8(3) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C14 C15 C20 125.6(3) . . . . ?
C11 C14 C15 C16 -56.8(4) . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C10 C9 C8 C5 -176.3(3) . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C8 C5 C4 C3 178.7(3) . . . . ?
C8 C5 C6 C7 -178.7(3) . . . . ?
C13 C12 C11 C14 -172.6(3) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C42 C28 C14 C11 -4.8(7) . . . . ?
C42 C28 C14 C15 173.5(3) . . . . ?
C42 C28 C29 C30 -59.2(4) . . . . ?
C42 C28 C29 C34 122.3(3) . . . . ?
C42 C47 C46 C45 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C44 C45 C48 -179.2(3) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C44 C45 C48 C49 16.5(3) . . . . ?
C44 C45 C48 C53 -165.3(2) . . . . ?
C45 C48 C49 C50 178.3(3) . . . . ?
C45 C48 C53 C52 -178.3(3) . . . . ?
C46 C47 C42 C28 -178.9(3) . . . . ?
C46 C47 C42 C43 0.0 . . . . ?
C46 C45 C48 C49 -162.7(2) . . . . ?
C46 C45 C48 C53 15.6(3) . . . . ?
C48 C45 C46 C47 179.2(3) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C48 C53 C52 0.0 . . . . ?
C49 C50 C51 C54 -176.9(3) . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C48 0.0 . . . . ?
C53 C48 C49 C50 0.0 . . . . ?
C71 C72 C73 C74 -174.7(3) . . . . ?
C71 C72 C77 C76 174.5(3) . . . . ?
C71 C68 C67 C66 -177.5(3) . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C29 C28 C14 C11 175.2(3) . . . . ?
C29 C28 C14 C15 -6.6(7) . . . . ?
C29 C28 C42 C47 130.7(3) . . . . ?
C29 C28 C42 C43 -48.2(4) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C29 C34 C33 C32 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C34 C33 C32 C35 -179.9(3) . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C33 C32 C35 C36 138.0(3) . . . . ?
C33 C32 C35 C40 -43.0(4) . . . . ?
C32 C35 C36 C37 178.9(3) . . . . ?
C32 C35 C40 C39 -178.9(3) . . . . ?
C31 C30 C29 C28 -178.6(3) . . . . ?
C31 C30 C29 C34 0.0 . . . . ?
C31 C32 C35 C36 -41.8(4) . . . . ?
C31 C32 C35 C40 137.1(2) . . . . ?
C41 C38 C39 C40 179.5(4) . . . . ?
C35 C32 C31 C30 179.9(3) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C36 C37 C38 C41 -179.5(4) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C22 C21 C26 C25 0.0 . . . . ?
C22 C21 C18 C17 -20.2(3) . . . . ?
C22 C21 C18 C19 157.05(19) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C21 C26 C25 C24 0.0 . . . . ?
C21 C18 C19 C20 -177.2(3) . . . . ?
C26 C21 C18 C17 163.20(19) . . . . ?
C26 C21 C18 C19 -19.6(3) . . . . ?
C26 C25 C24 C27 -176.1(3) . . . . ?
C26 C25 C24 C23 0.0 . . . . ?
C25 C24 C23 C22 0.0 . . . . ?
C23 C22 C21 C26 0.0 . . . . ?
C23 C22 C21 C18 -176.6(3) . . . . ?
C78 C75 C76 C77 -175.9(3) . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C79 C78 C83 C82 0.0 . . . . ?
C79 C80 C81 C84 179.2(3) . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C81 C82 C83 C78 0.0 . . . . ?
C83 C78 C79 C80 0.0 . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C15 C14 C11 C12 -54.2(4) . . . . ?
C15 C14 C11 C10 133.4(3) . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C21 177.3(3) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C21 C26 C25 176.6(3) . . . . ?
C19 C20 C15 C14 177.6(3) . . . . ?
C19 C20 C15 C16 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C65 C70 C69 -177.1(3) . . . . ?
C62 C65 C66 C67 177.0(3) . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C62 C63 C64 C59 0.0 . . . . ?
C63 C64 C59 C58 174.5(3) . . . . ?
C63 C64 C59 C60 0.0 . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C60 C61 C62 C65 176.6(3) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C56 N1 C55 O6 -5.6(8) . . . . ?
C57 N1 C55 O6 178.1(5) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.429 -0.002 -0.015 13609 2101 '48 DMF'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
