# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_mo_1031_12_0m
_database_code_depnum_ccdc_archive 'CCDC 1922539'
loop_
_audit_author_name
_audit_author_address
'Jie Zhang'
;North University of China
China
;
_audit_update_record             
;
2019-06-12 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;
_audit_creation_date             2017-11-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C136 H102 Cd7 N8 O44, C4 H8 O2, H2 O'
_chemical_formula_sum            'C140 H112 Cd7 N8 O47'
_chemical_formula_weight         3445.25
_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 0.0030 0.0020 '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 -0.8080 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.8154(6)
_cell_length_b                   17.0791(11)
_cell_length_c                   17.5910(10)
_cell_angle_alpha                82.238(3)
_cell_angle_beta                 84.722(3)
_cell_angle_gamma                87.293(3)
_cell_volume                     3203.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7060
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.54
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0641 before and 0.0562 after correction. The Ratio of minimum to maximum transmission is 0.8575. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48426
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.436
_diffrn_reflns_theta_min         2.279
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6938
_reflns_number_total             11761
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.890
_refine_diff_density_min         -2.749
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         11761
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.026
_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)+(0.0544P)²+17.1133P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1530
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C68-C62
 1.4 with sigma of 0.02
 O23-C68 = C68-O21
 1.2 with sigma of 0.02
 O21-O23
 2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O21) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C68A)
\\sim Ueq, Uanis(O21A) \\sim Ueq, Uanis(O23A) \\sim Ueq, Uanis(C62) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O24) \\sim Ueq, Uanis(O18) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C62, O21, O23, C68
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O21, O23, C68, C68A, O21A, O23A, C62
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: O21(0.5) O23(0.5) C68(0.5) C68A(0.5) O21A(0.5) O23A(0.5) O24(0.5)
 H24A(0.5) H24B(0.5)
6.a Riding coordinates:
 O1(H1), O18(H18A,H18B), O24(H24A,H24B)
6.b Rotating group:
 O19(H19A,H19B), O20(H20A,H20B)
6.c Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C20(H20C,H20D), C69(H69A,H69B), C70(H70A,H70B)
6.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C10(H10), C11(H11), C14(H14), C15(H15), C16(H16),
 C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39),
 C40(H40), C41(H41), C44(H44), C45(H45), C48(H48), C51(H51), C52(H52), C55(H55),
  C56(H56), C57(H57), C60(H60), C61(H61), C63(H63), C64(H64), C65(H65),
 C66(H66), C67(H67)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Cd1 Cd 0.15150(6) 0.03662(4) 1.06341(5) 0.0553(2) Uani 1 1 d . . . . .
Cd2 Cd 0.22002(6) 0.00686(5) 0.87277(4) 0.0516(2) Uani 1 1 d . . . . .
Cd3 Cd 0.37940(5) 1.06721(3) 0.55607(4) 0.03313(17) Uani 1 1 d . . . . .
Cd4 Cd 0.500000 0.000000 1.000000 0.0289(2) Uani 1 2 d S T P . .
O1 O 0.2979(5) -0.0231(3) 0.9864(3) 0.0359(14) Uani 1 1 d . . . . .
H1 H 0.308399 -0.076508 0.998587 0.054 Uiso 1 1 d R . . . .
O2 O 0.0765(6) 0.0768(3) 0.9474(4) 0.060(2) Uani 1 1 d . . . . .
O3 O -0.1139(6) 0.0979(4) 0.9105(5) 0.070(2) Uani 1 1 d . U . . .
O4 O 0.0340(4) 0.4522(3) 0.8953(3) 0.0303(12) Uani 1 1 d . . . . .
O5 O 0.3499(5) 0.5799(3) 0.7219(3) 0.0339(13) Uani 1 1 d . . . . .
O6 O 0.4850(5) 0.9243(3) 0.5596(3) 0.0354(13) Uani 1 1 d . . . . .
O7 O 0.3482(6) 0.9548(3) 0.6491(4) 0.059(2) Uani 1 1 d . . . . .
O8 O 0.3579(5) 0.5734(3) 0.9956(3) 0.0283(12) Uani 1 1 d . . . . .
O9 O 0.5688(6) 0.9177(3) 0.9044(3) 0.0463(16) Uani 1 1 d . . . . .
O10 O 0.7370(6) 0.8522(3) 0.9510(4) 0.0501(17) Uani 1 1 d . . . . .
O11 O 0.3337(5) 0.1150(3) 0.8482(3) 0.0429(15) Uani 1 1 d . . . . .
O12 O 0.5100(5) 0.1026(3) 0.9073(3) 0.0448(15) Uani 1 1 d . . . . .
O13 O 0.5638(6) 0.4436(4) 0.7218(5) 0.075(2) Uani 1 1 d . . . . .
O14 O 0.9880(6) 0.4923(3) 0.6331(3) 0.0469(17) Uani 1 1 d . . . . .
O15 O 1.2967(5) 0.1989(3) 0.5197(3) 0.0396(14) Uani 1 1 d . . . . .
O16 O 1.2384(5) 0.1436(3) 0.6375(3) 0.0373(14) Uani 1 1 d . . . . .
O17 O 0.8052(8) 0.5967(4) 0.8558(4) 0.083(3) Uani 1 1 d . . . . .
O18 O 0.1301(8) 0.0641(6) 0.7647(4) 0.111(4) Uani 1 1 d . U . . .
H18A H 0.162394 0.079553 0.720534 0.166 Uiso 1 1 d R . . . .
H18B H 0.104784 0.020593 0.752504 0.166 Uiso 1 1 d R . . . .
O19 O 0.3708(9) -0.0630(4) 0.8089(4) 0.088(3) Uani 1 1 d . . . . .
H19A H 0.446638 -0.059055 0.826663 0.132 Uiso 1 1 d GR . . . .
H19B H 0.383747 -0.041705 0.758654 0.132 Uiso 1 1 d GR . . . .
O20 O 0.2293(8) 0.0158(4) 1.1804(4) 0.085(3) Uani 1 1 d . . . . .
H20A H 0.318235 0.010681 1.177343 0.127 Uiso 1 1 d GR . . . .
H20B H 0.208692 -0.034137 1.210539 0.127 Uiso 1 1 d GR . . . .
N1 N 0.2452(6) 1.0188(4) 0.4853(5) 0.0406(18) Uani 1 1 d . . . . .
N2 N 0.1163(7) 0.9432(4) 0.4422(5) 0.052(2) Uani 1 1 d . . . . .
N3 N 0.3125(7) 0.8177(4) 0.3676(4) 0.0435(19) Uani 1 1 d . . . . .
N4 N 0.4665(6) 0.8878(4) 0.3896(4) 0.0416(19) Uani 1 1 d . . . . .
C1 C -0.0112(9) 0.1225(6) 0.9252(7) 0.063(3) Uani 1 1 d . . . . .
C2 C 0.0036(7) 0.2104(5) 0.9142(6) 0.046(2) Uani 1 1 d . . . . .
C3 C -0.1003(7) 0.2619(5) 0.9121(5) 0.037(2) Uani 1 1 d . . . . .
H3 H -0.180799 0.241048 0.915212 0.045 Uiso 1 1 calc R . . . .
C4 C -0.0883(7) 0.3420(5) 0.9054(5) 0.0330(19) Uani 1 1 d . . . . .
H4 H -0.159432 0.376808 0.905265 0.040 Uiso 1 1 calc R . . . .
C5 C 0.0306(7) 0.3712(4) 0.8989(4) 0.0279(18) Uani 1 1 d . . . . .
C6 C 0.1488(6) 0.4883(4) 0.8832(4) 0.0266(17) Uani 1 1 d . . . . .
C7 C 0.1994(7) 0.5088(4) 0.8082(4) 0.0279(17) Uani 1 1 d . . . . .
H7 H 0.165344 0.490882 0.765982 0.033 Uiso 1 1 calc R . . . .
C8 C 0.3011(7) 0.5563(4) 0.7970(4) 0.0261(17) Uani 1 1 d . . . . .
C9 C 0.3681(7) 0.6611(4) 0.7022(4) 0.0272(17) Uani 1 1 d . . . . .
C10 C 0.2836(7) 0.7167(4) 0.7287(4) 0.0289(18) Uani 1 1 d . . . . .
H10 H 0.215663 0.701180 0.764905 0.035 Uiso 1 1 calc R . . . .
C11 C 0.3004(7) 0.7951(4) 0.7012(4) 0.0322(19) Uani 1 1 d . . . . .
H11 H 0.243280 0.833996 0.718951 0.039 Uiso 1 1 calc R . . . .
C12 C 0.4000(7) 0.8188(4) 0.6476(4) 0.0272(17) Uani 1 1 d . . . . .
C13 C 0.4130(7) 0.9038(4) 0.6169(4) 0.0296(18) Uani 1 1 d . . . . .
C14 C 0.1749(8) 0.9568(5) 0.5032(7) 0.060(3) Uani 1 1 d . . . . .
H14 H 0.166796 0.925945 0.552374 0.072 Uiso 1 1 calc R . . . .
C15 C 0.1485(8) 0.9996(6) 0.3828(6) 0.053(3) Uani 1 1 d . . . . .
H15 H 0.122175 1.005491 0.332188 0.063 Uiso 1 1 calc R . . . .
C16 C 0.2279(8) 1.0467(6) 0.4120(6) 0.052(3) Uani 1 1 d . . . . .
H16 H 0.265088 1.092351 0.384009 0.063 Uiso 1 1 calc R . . . .
C17 C 0.0308(9) 0.8792(5) 0.4394(8) 0.073(4) Uani 1 1 d . . . . .
H17A H 0.028032 0.870319 0.385160 0.087 Uiso 1 1 calc R . . . .
H17B H -0.053854 0.896122 0.458650 0.087 Uiso 1 1 calc R . . . .
C18 C 0.0665(7) 0.8029(5) 0.4858(6) 0.046(2) Uani 1 1 d . . . . .
C19 C 0.1509(7) 0.7483(4) 0.4579(5) 0.0303(18) Uani 1 1 d . . . . .
C20 C 0.2128(10) 0.7605(6) 0.3779(6) 0.066(3) Uani 1 1 d . . . . .
H20C H 0.247992 0.709137 0.364436 0.079 Uiso 1 1 calc R . . . .
H20D H 0.149473 0.779213 0.341731 0.079 Uiso 1 1 calc R . . . .
C21 C 0.3852(9) 0.8357(5) 0.4199(6) 0.049(3) Uani 1 1 d . . . . .
H21 H 0.378523 0.813401 0.472558 0.059 Uiso 1 1 calc R . . . .
C22 C 0.4454(9) 0.9032(6) 0.3151(7) 0.063(3) Uani 1 1 d . . . . .
H22 H 0.491181 0.939040 0.278176 0.076 Uiso 1 1 calc R . . . .
C23 C 0.3488(9) 0.8604(6) 0.2991(6) 0.058(3) Uani 1 1 d . . . . .
H23 H 0.315092 0.860567 0.251083 0.070 Uiso 1 1 calc R . . . .
C24 C 0.1796(8) 0.6804(5) 0.5048(7) 0.052(3) Uani 1 1 d . . . . .
H24 H 0.239046 0.643596 0.485599 0.062 Uiso 1 1 calc R . . . .
C25 C 0.1271(14) 0.6642(8) 0.5768(9) 0.087(4) Uani 1 1 d . . . . .
H25 H 0.147912 0.616034 0.607490 0.104 Uiso 1 1 calc R . . . .
C26 C 0.0444(14) 0.7165(10) 0.6055(7) 0.090(5) Uani 1 1 d . . . . .
H26 H 0.007666 0.705419 0.656804 0.108 Uiso 1 1 calc R . . . .
C27 C 0.0129(9) 0.7855(7) 0.5610(8) 0.076(4) Uani 1 1 d . . . . .
H27 H -0.045833 0.821898 0.581675 0.091 Uiso 1 1 calc R . . . .
C28 C 0.4837(7) 0.7615(5) 0.6238(4) 0.0314(19) Uani 1 1 d . . . . .
H28 H 0.552442 0.776527 0.587983 0.038 Uiso 1 1 calc R . . . .
C29 C 0.4683(7) 0.6825(4) 0.6515(5) 0.0320(19) Uani 1 1 d . . . . .
H29 H 0.526735 0.643372 0.635508 0.038 Uiso 1 1 calc R . . . .
C30 C 0.3563(7) 0.5777(4) 0.8579(4) 0.0254(17) Uani 1 1 d . . . . .
H30 H 0.428928 0.607985 0.849256 0.030 Uiso 1 1 calc R . . . .
C31 C 0.3049(6) 0.5546(4) 0.9318(4) 0.0246(17) Uani 1 1 d . . . . .
C32 C 0.4235(7) 0.6438(4) 0.9813(4) 0.0273(18) Uani 1 1 d . . . . .
C33 C 0.5479(7) 0.6397(5) 0.9923(4) 0.0306(18) Uani 1 1 d . . . . .
H33 H 0.588068 0.590959 1.010295 0.037 Uiso 1 1 calc R . . . .
C34 C 0.6138(7) 0.7092(5) 0.9762(5) 0.0339(19) Uani 1 1 d . . . . .
H34 H 0.700261 0.707677 0.982370 0.041 Uiso 1 1 calc R . . . .
C35 C 0.5540(8) 0.7806(5) 0.9514(5) 0.035(2) Uani 1 1 d . . . . .
C36 C 0.6263(9) 0.8544(5) 0.9339(5) 0.042(2) Uani 1 1 d . . . . .
C37 C 0.4282(8) 0.7827(4) 0.9424(5) 0.036(2) Uani 1 1 d . . . . .
H37 H 0.386571 0.831529 0.926113 0.044 Uiso 1 1 calc R . . . .
C38 C 0.3629(7) 0.7140(4) 0.9571(4) 0.0295(18) Uani 1 1 d . . . . .
H38 H 0.276596 0.715196 0.950572 0.035 Uiso 1 1 calc R . . . .
C39 C 0.1995(6) 0.5100(4) 0.9457(4) 0.0240(16) Uani 1 1 d . . . . .
H39 H 0.163642 0.494934 0.996573 0.029 Uiso 1 1 calc R . . . .
C40 C 0.1339(7) 0.3220(4) 0.8986(5) 0.036(2) Uani 1 1 d . . . . .
H40 H 0.214384 0.343152 0.892137 0.043 Uiso 1 1 calc R . . . .
C41 C 0.1203(8) 0.2412(5) 0.9076(6) 0.048(2) Uani 1 1 d . . . . .
H41 H 0.191754 0.206663 0.909166 0.057 Uiso 1 1 calc R . . . .
C42 C 0.4329(8) 0.1405(5) 0.8645(5) 0.036(2) Uani 1 1 d . . . . .
C43 C 0.4679(7) 0.2216(5) 0.8279(5) 0.0323(19) Uani 1 1 d . . . . .
C44 C 0.5735(7) 0.2541(5) 0.8462(5) 0.036(2) Uani 1 1 d . . . . .
H44 H 0.622227 0.225367 0.883569 0.043 Uiso 1 1 calc R . . . .
C45 C 0.6102(7) 0.3277(5) 0.8113(5) 0.038(2) Uani 1 1 d . . . . .
H45 H 0.685362 0.348509 0.822592 0.045 Uiso 1 1 calc R . . . .
C46 C 0.5365(7) 0.3700(5) 0.7604(5) 0.043(2) Uani 1 1 d . . . . .
C47 C 0.6767(7) 0.4753(5) 0.7312(6) 0.043(2) Uani 1 1 d . . . . .
C48 C 0.7762(8) 0.4634(5) 0.6787(5) 0.038(2) Uani 1 1 d . . . . .
H48 H 0.769527 0.431599 0.638988 0.045 Uiso 1 1 calc R . . . .
C49 C 0.8858(7) 0.4991(4) 0.6855(4) 0.0255(17) Uani 1 1 d . . . . .
C50 C 1.0411(7) 0.4177(4) 0.6244(5) 0.0296(18) Uani 1 1 d . . . . .
C51 C 1.1018(7) 0.4105(4) 0.5530(5) 0.0320(19) Uani 1 1 d . . . . .
H51 H 1.100796 0.453415 0.512602 0.038 Uiso 1 1 calc R . . . .
C52 C 1.1642(7) 0.3401(5) 0.5410(4) 0.0322(19) Uani 1 1 d . . . . .
H52 H 1.205360 0.335003 0.491742 0.039 Uiso 1 1 calc R . . . .
C53 C 1.1683(6) 0.2768(4) 0.5989(4) 0.0253(17) Uani 1 1 d . . . . .
C54 C 1.2396(7) 0.2021(4) 0.5847(5) 0.0306(19) Uani 1 1 d . . . . .
C55 C 1.1054(6) 0.2851(4) 0.6700(4) 0.0250(17) Uani 1 1 d . . . . .
H55 H 1.105637 0.242292 0.710525 0.030 Uiso 1 1 calc R . . . .
C56 C 1.0420(7) 0.3557(4) 0.6823(4) 0.0289(18) Uani 1 1 d . . . . .
H56 H 0.999207 0.360850 0.731083 0.035 Uiso 1 1 calc R . . . .
C57 C 0.8957(7) 0.5468(4) 0.7412(4) 0.0283(18) Uani 1 1 d . . . . .
H57 H 0.970442 0.573107 0.743608 0.034 Uiso 1 1 calc R . . . .
C58 C 0.7952(8) 0.5557(5) 0.7936(5) 0.041(2) Uani 1 1 d . . . . .
C59 C 0.8665(9) 0.6671(5) 0.8438(5) 0.039(2) Uani 1 1 d . . . . .
C60 C 0.8381(10) 0.7280(6) 0.7910(6) 0.063(3) Uani 1 1 d . . . . .
H60 H 0.777424 0.722387 0.756494 0.076 Uiso 1 1 calc R . . . .
C61 C 0.8964(10) 0.7984(6) 0.7866(7) 0.069(3) Uani 1 1 d . . . . .
H61 H 0.875869 0.840968 0.748755 0.083 Uiso 1 1 calc R . . . .
C62 C 0.9834(8) 0.8084(5) 0.8358(6) 0.047(2) Uani 1 1 d D U . . .
C63 C 1.0077(9) 0.7475(8) 0.8883(6) 0.072(4) Uani 1 1 d . . . . .
H63 H 1.065673 0.753930 0.924242 0.086 Uiso 1 1 calc R . . . .
C64 C 0.9538(9) 0.6763(7) 0.8934(6) 0.060(3) Uani 1 1 d . . . . .
H64 H 0.976371 0.633676 0.930623 0.072 Uiso 1 1 calc R . . . .
C65 C 0.6856(8) 0.5200(5) 0.7902(6) 0.050(3) Uani 1 1 d . . . . .
H65 H 0.617514 0.525813 0.827356 0.060 Uiso 1 1 calc R . . . .
C66 C 0.4267(8) 0.3385(6) 0.7425(6) 0.055(3) Uani 1 1 d . . . . .
H66 H 0.375526 0.368374 0.707262 0.066 Uiso 1 1 calc R . . . .
C67 C 0.3941(7) 0.2646(5) 0.7762(5) 0.045(2) Uani 1 1 d . . . . .
H67 H 0.320331 0.242811 0.763913 0.054 Uiso 1 1 calc R . . . .
O21 O 1.0460(15) 0.9258(9) 0.8869(8) 0.031(4) Uani 0.5 1 d D U . A 1
O23 O 1.1824(13) 0.8519(9) 0.8709(10) 0.084(4) Uani 0.5 1 d D U . A 1
C68 C 1.0676(16) 0.8667(11) 0.8570(13) 0.059(5) Uani 0.5 1 d D U . A 1
O22 O 0.4008(10) 0.5517(8) 0.4941(7) 0.137(5) Uani 1 1 d . . . . .
C69 C 0.4062(11) 0.4910(10) 0.5575(8) 0.096(5) Uani 1 1 d . . . . .
H69A H 0.321362 0.473886 0.576455 0.115 Uiso 1 1 calc R . . . .
H69B H 0.444043 0.510684 0.600093 0.115 Uiso 1 1 calc R . . . .
C70 C 0.4831(18) 0.4228(9) 0.5310(10) 0.133(7) Uani 1 1 d . . . . .
H70A H 0.487908 0.379247 0.573974 0.160 Uiso 1 1 calc R . . . .
H70B H 0.444752 0.402838 0.488700 0.160 Uiso 1 1 calc R . . . .
C68A C 1.0265(12) 0.8961(8) 0.8167(9) 0.017(3) Uani 0.5 1 d . U . A 2
O21A O 1.0279(19) 0.9273(11) 0.8619(10) 0.044(5) Uani 0.5 1 d . U . A 2
O23A O 1.0589(8) 0.9261(5) 0.7524(6) 0.025(2) Uani 0.5 1 d . U . A 2
O24 O -0.0906(14) 0.1211(10) 0.7582(9) 0.112(7) Uani 0.5 1 d . U . . .
H24A H -0.015942 0.120975 0.761559 0.168 Uiso 0.5 1 d R . . . .
H24B H -0.121012 0.139345 0.797299 0.168 Uiso 0.5 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cd2 3.4672(10) . ?
Cd1 Cd4 3.8774(7) . ?
Cd1 O1 2.281(5) . ?
Cd1 O2 2.274(8) . ?
Cd1 O3 2.328(6) 2_557 ?
Cd1 O10 2.271(5) 2_667 ?
Cd1 O20 2.272(8) . ?
Cd1 O21 2.327(15) 2_667 ?
Cd1 O21A 2.347(18) 2_667 ?
Cd2 O1 2.227(6) . ?
Cd2 O2 2.331(6) . ?
Cd2 O11 2.238(5) . ?
Cd2 O18 2.295(8) . ?
Cd2 O19 2.277(8) . ?
Cd2 O21 2.364(16) 1_445 ?
Cd2 O23 2.701(16) 1_445 ?
Cd2 O21A 2.57(2) 1_445 ?
Cd3 O6 2.640(5) . ?
Cd3 O6 2.388(5) 2_676 ?
Cd3 O7 2.364(6) . ?
Cd3 O15 2.407(5) 1_465 ?
Cd3 O16 2.448(5) 1_465 ?
Cd3 N1 2.250(7) . ?
Cd3 N4 2.212(7) 2_676 ?
Cd3 C13 2.870(8) . ?
Cd3 C54 2.773(7) 1_465 ?
Cd4 O1 2.279(5) . ?
Cd4 O1 2.279(5) 2_657 ?
Cd4 H1 2.5052 . ?
Cd4 O9 2.381(5) 2_667 ?
Cd4 O9 2.381(5) 1_545 ?
Cd4 O12 2.225(6) 2_657 ?
Cd4 O12 2.225(6) . ?
O1 H1 0.9130 . ?
O2 C1 1.255(12) . ?
O3 C1 1.266(12) . ?
O4 C5 1.378(8) . ?
O4 C6 1.399(8) . ?
O5 C8 1.390(8) . ?
O5 C9 1.401(8) . ?
O6 C13 1.237(8) . ?
O7 C13 1.254(9) . ?
O8 C31 1.387(9) . ?
O8 C32 1.406(8) . ?
O9 C36 1.291(11) . ?
O10 C36 1.259(11) . ?
O11 C42 1.248(9) . ?
O12 C42 1.272(10) . ?
O13 C46 1.377(10) . ?
O13 C47 1.391(9) . ?
O14 C49 1.383(8) . ?
O14 C50 1.394(8) . ?
O15 C54 1.255(9) . ?
O16 C54 1.268(9) . ?
O17 C58 1.391(10) . ?
O17 C59 1.381(9) . ?
O18 H18A 0.8352 . ?
O18 H18B 0.8637 . ?
O19 H19A 0.9124 . ?
O19 H19B 0.9105 . ?
O20 H20A 0.9593 . ?
O20 H20B 0.9652 . ?
N1 C14 1.320(11) . ?
N1 C16 1.339(12) . ?
N2 C14 1.346(13) . ?
N2 C15 1.355(12) . ?
N2 C17 1.474(11) . ?
N3 C20 1.472(10) . ?
N3 C21 1.339(11) . ?
N3 C23 1.355(12) . ?
N4 C21 1.308(10) . ?
N4 C22 1.340(13) . ?
C1 C2 1.503(12) . ?
C2 C3 1.394(11) . ?
C2 C41 1.380(11) . ?
C3 H3 0.9500 . ?
C3 C4 1.369(11) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(10) . ?
C5 C40 1.366(10) . ?
C6 C7 1.387(10) . ?
C6 C39 1.373(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(10) . ?
C8 C30 1.371(10) . ?
C9 C10 1.383(10) . ?
C9 C29 1.370(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(10) . ?
C11 H11 0.9500 . ?
C11 C12 1.402(10) . ?
C12 C13 1.487(10) . ?
C12 C28 1.382(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.380(12) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.495(14) . ?
C18 C19 1.379(11) . ?
C18 C27 1.395(15) . ?
C19 C20 1.495(12) . ?
C19 C24 1.370(12) . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.374(13) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C24 C25 1.338(16) . ?
C25 H25 0.9500 . ?
C25 C26 1.347(19) . ?
C26 H26 0.9500 . ?
C26 C27 1.372(18) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.385(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.381(10) . ?
C31 C39 1.386(9) . ?
C32 C33 1.374(10) . ?
C32 C38 1.374(11) . ?
C33 H33 0.9500 . ?
C33 C34 1.395(10) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(11) . ?
C35 C36 1.497(11) . ?
C35 C37 1.383(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.381(10) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C40 C41 1.380(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.497(11) . ?
C43 C44 1.376(10) . ?
C43 C67 1.379(11) . ?
C44 H44 0.9500 . ?
C44 C45 1.381(11) . ?
C45 H45 0.9500 . ?
C45 C46 1.364(12) . ?
C46 C66 1.405(11) . ?
C47 C48 1.378(12) . ?
C47 C65 1.382(13) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(11) . ?
C49 C57 1.372(10) . ?
C50 C51 1.380(10) . ?
C50 C56 1.367(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.383(11) . ?
C53 C54 1.498(10) . ?
C53 C55 1.389(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.391(10) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.376(10) . ?
C58 C65 1.368(12) . ?
C59 C60 1.342(13) . ?
C59 C64 1.371(14) . ?
C60 H60 0.9500 . ?
C60 C61 1.375(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.366(14) . ?
C62 C63 1.329(15) . ?
C62 C68 1.485(14) . ?
C62 C68A 1.572(16) . ?
C63 H63 0.9500 . ?
C63 C64 1.362(15) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C66 C67 1.368(12) . ?
C67 H67 0.9500 . ?
O21 C68 1.205(15) . ?
O23 C68 1.293(16) . ?
O22 C69 1.419(17) . ?
O22 C70 1.363(19) 2_666 ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.499(17) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C68A O21A 1.016(18) . ?
C68A O23A 1.206(17) . ?
O24 H24A 0.8153 . ?
O24 H24B 0.8281 . ?

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
Cd2 Cd1 Cd4 64.156(16) . . ?
O1 Cd1 Cd2 39.17(15) . . ?
O1 Cd1 Cd4 31.74(13) . . ?
O1 Cd1 O3 74.7(2) . 2_557 ?
O1 Cd1 O21 157.7(4) . 2_667 ?
O1 Cd1 O21A 166.2(5) . 2_667 ?
O2 Cd1 Cd2 41.78(15) . . ?
O2 Cd1 Cd4 100.59(16) . . ?
O2 Cd1 O1 80.8(2) . . ?
O2 Cd1 O3 105.2(3) . 2_557 ?
O2 Cd1 O21 84.2(4) . 2_667 ?
O2 Cd1 O21A 96.0(5) . 2_667 ?
O3 Cd1 Cd2 87.02(19) 2_557 . ?
O3 Cd1 Cd4 93.16(16) 2_557 . ?
O3 Cd1 O21A 93.4(5) 2_557 2_667 ?
O10 Cd1 Cd2 93.02(15) 2_667 . ?
O10 Cd1 Cd4 66.81(16) 2_667 . ?
O10 Cd1 O1 91.09(19) 2_667 . ?
O10 Cd1 O2 89.4(2) 2_667 . ?
O10 Cd1 O3 157.4(3) 2_667 2_557 ?
O10 Cd1 O20 83.1(3) 2_667 . ?
O10 Cd1 O21 105.2(4) 2_667 2_667 ?
O10 Cd1 O21A 102.3(5) 2_667 2_667 ?
O20 Cd1 Cd2 142.26(19) . . ?
O20 Cd1 Cd4 80.09(19) . . ?
O20 Cd1 O1 103.2(2) . . ?
O20 Cd1 O2 171.5(3) . . ?
O20 Cd1 O3 83.1(3) . 2_557 ?
O20 Cd1 O21 94.0(4) . 2_667 ?
O20 Cd1 O21A 81.9(5) . 2_667 ?
O21 Cd1 Cd2 123.0(3) 2_667 . ?
O21 Cd1 Cd4 170.4(3) 2_667 . ?
O21 Cd1 O3 93.6(4) 2_667 2_557 ?
O21 Cd1 O21A 12.2(6) 2_667 2_667 ?
O21A Cd1 Cd2 135.2(4) 2_667 . ?
O21A Cd1 Cd4 159.9(4) 2_667 . ?
O1 Cd2 Cd1 40.31(13) . . ?
O1 Cd2 O2 80.7(2) . . ?
O1 Cd2 O11 90.1(2) . . ?
O1 Cd2 O18 167.5(3) . . ?
O1 Cd2 O19 94.3(2) . . ?
O1 Cd2 O21 102.1(4) . 1_445 ?
O1 Cd2 O23 89.5(4) . 1_445 ?
O1 Cd2 O21A 112.5(4) . 1_445 ?
O2 Cd2 Cd1 40.53(19) . . ?
O2 Cd2 O21 78.3(4) . 1_445 ?
O2 Cd2 O23 117.6(3) . 1_445 ?
O2 Cd2 O21A 82.0(4) . 1_445 ?
O11 Cd2 Cd1 91.76(15) . . ?
O11 Cd2 O2 88.5(2) . . ?
O11 Cd2 O18 82.2(2) . . ?
O11 Cd2 O19 90.5(2) . . ?
O11 Cd2 O21 160.2(4) . 1_445 ?
O11 Cd2 O23 153.4(3) . 1_445 ?
O11 Cd2 O21A 153.5(5) . 1_445 ?
O18 Cd2 Cd1 129.6(3) . . ?
O18 Cd2 O2 89.2(3) . . ?
O18 Cd2 O21 82.9(4) . 1_445 ?
O18 Cd2 O23 101.9(4) . 1_445 ?
O18 Cd2 O21A 73.0(5) . 1_445 ?
O19 Cd2 Cd1 134.54(19) . . ?
O19 Cd2 O2 174.9(3) . . ?
O19 Cd2 O18 95.6(3) . . ?
O19 Cd2 O21 103.9(4) . 1_445 ?
O19 Cd2 O23 63.0(4) . 1_445 ?
O19 Cd2 O21A 101.0(4) . 1_445 ?
O21 Cd2 Cd1 87.7(3) 1_445 . ?
O21 Cd2 O23 43.9(4) 1_445 1_445 ?
O21 Cd2 O21A 10.5(6) 1_445 1_445 ?
O23 Cd2 Cd1 104.8(3) 1_445 . ?
O21A Cd2 Cd1 96.8(4) 1_445 . ?
O6 Cd3 O6 76.22(18) 2_676 . ?
O6 Cd3 O15 90.86(18) 2_676 1_465 ?
O6 Cd3 O16 144.05(18) 2_676 1_465 ?
O6 Cd3 C13 101.6(2) 2_676 . ?
O6 Cd3 C13 25.52(17) . . ?
O6 Cd3 C54 166.5(2) . 1_465 ?
O6 Cd3 C54 117.2(2) 2_676 1_465 ?
O7 Cd3 O6 126.94(18) . 2_676 ?
O7 Cd3 O6 50.72(17) . . ?
O7 Cd3 O15 141.76(18) . 1_465 ?
O7 Cd3 O16 88.89(18) . 1_465 ?
O7 Cd3 C13 25.45(19) . . ?
O7 Cd3 C54 115.8(2) . 1_465 ?
O15 Cd3 O6 166.03(17) 1_465 . ?
O15 Cd3 O16 54.03(18) 1_465 1_465 ?
O15 Cd3 C13 165.0(2) 1_465 . ?
O15 Cd3 C54 26.9(2) 1_465 1_465 ?
O16 Cd3 O6 139.44(17) 1_465 . ?
O16 Cd3 C13 114.3(2) 1_465 . ?
O16 Cd3 C54 27.2(2) 1_465 1_465 ?
N1 Cd3 O6 84.4(2) . 2_676 ?
N1 Cd3 O6 83.5(2) . . ?
N1 Cd3 O7 88.5(3) . . ?
N1 Cd3 O15 90.0(2) . 1_465 ?
N1 Cd3 O16 101.2(2) . 1_465 ?
N1 Cd3 C13 83.0(2) . . ?
N1 Cd3 C54 97.1(2) . 1_465 ?
N4 Cd3 O6 86.7(2) 2_676 2_676 ?
N4 Cd3 O6 92.6(2) 2_676 . ?
N4 Cd3 O7 95.4(3) 2_676 . ?
N4 Cd3 O15 92.0(2) 2_676 1_465 ?
N4 Cd3 O16 87.0(2) 2_676 1_465 ?
N4 Cd3 N1 171.0(2) 2_676 . ?
N4 Cd3 C13 97.0(3) 2_676 . ?
N4 Cd3 C54 88.6(2) 2_676 1_465 ?
C54 Cd3 C13 141.1(2) 1_465 . ?
Cd1 Cd4 Cd1 180.0 . 2_657 ?
Cd1 Cd4 H1 133.9 2_657 . ?
Cd1 Cd4 H1 46.1 . . ?
O1 Cd4 Cd1 31.78(12) 2_657 2_657 ?
O1 Cd4 Cd1 148.22(12) . 2_657 ?
O1 Cd4 Cd1 148.22(12) 2_657 . ?
O1 Cd4 Cd1 31.78(12) . . ?
O1 Cd4 O1 180.0 . 2_657 ?
O1 Cd4 H1 158.7 2_657 . ?
O1 Cd4 H1 21.3 . . ?
O1 Cd4 O9 90.87(19) 2_657 2_667 ?
O1 Cd4 O9 90.87(19) . 1_545 ?
O1 Cd4 O9 89.13(19) . 2_667 ?
O1 Cd4 O9 89.13(19) 2_657 1_545 ?
O9 Cd4 Cd1 122.65(15) 2_667 2_657 ?
O9 Cd4 Cd1 122.65(15) 1_545 . ?
O9 Cd4 Cd1 57.35(15) 1_545 2_657 ?
O9 Cd4 Cd1 57.35(15) 2_667 . ?
O9 Cd4 H1 100.1 2_667 . ?
O9 Cd4 H1 79.9 1_545 . ?
O9 Cd4 O9 180.0 2_667 1_545 ?
O12 Cd4 Cd1 94.90(15) . . ?
O12 Cd4 Cd1 85.10(15) . 2_657 ?
O12 Cd4 Cd1 85.10(15) 2_657 . ?
O12 Cd4 Cd1 94.90(15) 2_657 2_657 ?
O12 Cd4 O1 85.9(2) 2_657 . ?
O12 Cd4 O1 94.1(2) . . ?
O12 Cd4 O1 94.1(2) 2_657 2_657 ?
O12 Cd4 O1 85.9(2) . 2_657 ?
O12 Cd4 H1 111.7 . . ?
O12 Cd4 H1 68.3 2_657 . ?
O12 Cd4 O9 92.1(2) 2_657 1_545 ?
O12 Cd4 O9 87.9(2) . 1_545 ?
O12 Cd4 O9 87.9(2) 2_657 2_667 ?
O12 Cd4 O9 92.1(2) . 2_667 ?
O12 Cd4 O12 180.0 2_657 . ?
Cd1 O1 H1 115.7 . . ?
Cd2 O1 Cd1 100.5(2) . . ?
Cd2 O1 Cd4 120.7(2) . . ?
Cd2 O1 H1 110.9 . . ?
Cd4 O1 Cd1 116.5(2) . . ?
Cd4 O1 H1 93.4 . . ?
Cd1 O2 Cd2 97.7(3) . . ?
C1 O2 Cd1 134.4(7) . . ?
C1 O2 Cd2 127.9(7) . . ?
C1 O3 Cd1 119.3(7) . 2_557 ?
C5 O4 C6 119.3(5) . . ?
C8 O5 C9 115.9(5) . . ?
Cd3 O6 Cd3 103.78(18) 2_676 . ?
C13 O6 Cd3 166.7(5) . 2_676 ?
C13 O6 Cd3 87.7(4) . . ?
C13 O7 Cd3 100.5(5) . . ?
C31 O8 C32 113.7(5) . . ?
C36 O9 Cd4 111.3(5) . 1_565 ?
C36 O10 Cd1 121.3(6) . 2_667 ?
C42 O11 Cd2 140.5(6) . . ?
C42 O12 Cd4 135.1(5) . . ?
C46 O13 C47 118.5(7) . . ?
C49 O14 C50 119.5(6) . . ?
C54 O15 Cd3 93.1(5) . 1_645 ?
C54 O16 Cd3 90.8(4) . 1_645 ?
C59 O17 C58 119.0(6) . . ?
Cd2 O18 H18A 130.2 . . ?
Cd2 O18 H18B 95.7 . . ?
H18A O18 H18B 94.6 . . ?
Cd2 O19 H19A 111.7 . . ?
Cd2 O19 H19B 111.1 . . ?
H19A O19 H19B 102.3 . . ?
Cd1 O20 H20A 113.4 . . ?
Cd1 O20 H20B 114.6 . . ?
H20A O20 H20B 99.8 . . ?
C14 N1 Cd3 129.2(7) . . ?
C14 N1 C16 105.9(8) . . ?
C16 N1 Cd3 124.7(6) . . ?
C14 N2 C15 108.0(8) . . ?
C14 N2 C17 126.9(9) . . ?
C15 N2 C17 125.1(9) . . ?
C21 N3 C20 128.4(8) . . ?
C21 N3 C23 107.9(8) . . ?
C23 N3 C20 123.6(8) . . ?
C21 N4 Cd3 128.4(7) . 2_676 ?
C21 N4 C22 105.3(8) . . ?
C22 N4 Cd3 126.0(6) . 2_676 ?
O2 C1 O3 122.8(9) . . ?
O2 C1 C2 120.1(9) . . ?
O3 C1 C2 117.1(10) . . ?
C3 C2 C1 120.5(7) . . ?
C41 C2 C1 120.3(8) . . ?
C41 C2 C3 119.1(7) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(7) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(7) . . ?
C5 C4 H4 120.8 . . ?
O4 C5 C4 114.5(7) . . ?
C40 C5 O4 123.9(6) . . ?
C40 C5 C4 121.5(7) . . ?
C7 C6 O4 118.7(7) . . ?
C39 C6 O4 118.3(6) . . ?
C39 C6 C7 122.6(6) . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.6(7) . . ?
C8 C7 H7 121.2 . . ?
C7 C8 O5 118.3(7) . . ?
C30 C8 O5 120.2(6) . . ?
C30 C8 C7 121.5(7) . . ?
C10 C9 O5 121.3(6) . . ?
C29 C9 O5 116.9(6) . . ?
C29 C9 C10 121.7(7) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.3(7) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.4(7) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 C13 120.1(7) . . ?
C28 C12 C11 118.5(7) . . ?
C28 C12 C13 121.4(7) . . ?
O6 C13 Cd3 66.8(4) . . ?
O6 C13 O7 120.0(7) . . ?
O6 C13 C12 120.9(7) . . ?
O7 C13 Cd3 54.1(4) . . ?
O7 C13 C12 119.1(7) . . ?
C12 C13 Cd3 167.3(5) . . ?
N1 C14 N2 110.8(10) . . ?
N1 C14 H14 124.6 . . ?
N2 C14 H14 124.6 . . ?
N2 C15 H15 127.6 . . ?
N2 C15 C16 104.7(9) . . ?
C16 C15 H15 127.6 . . ?
N1 C16 C15 110.5(9) . . ?
N1 C16 H16 124.8 . . ?
C15 C16 H16 124.8 . . ?
N2 C17 H17A 108.8 . . ?
N2 C17 H17B 108.8 . . ?
N2 C17 C18 113.6(8) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C19 C18 C17 123.2(9) . . ?
C19 C18 C27 117.8(10) . . ?
C27 C18 C17 119.0(10) . . ?
C18 C19 C20 122.3(9) . . ?
C24 C19 C18 119.3(9) . . ?
C24 C19 C20 118.4(9) . . ?
N3 C20 C19 113.6(7) . . ?
N3 C20 H20C 108.8 . . ?
N3 C20 H20D 108.8 . . ?
C19 C20 H20C 108.8 . . ?
C19 C20 H20D 108.8 . . ?
H20C C20 H20D 107.7 . . ?
N3 C21 H21 124.2 . . ?
N4 C21 N3 111.5(9) . . ?
N4 C21 H21 124.2 . . ?
N4 C22 H22 124.5 . . ?
N4 C22 C23 111.0(9) . . ?
C23 C22 H22 124.5 . . ?
N3 C23 C22 104.2(9) . . ?
N3 C23 H23 127.9 . . ?
C22 C23 H23 127.9 . . ?
C19 C24 H24 118.8 . . ?
C25 C24 C19 122.3(10) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 H25 120.2 . . ?
C24 C25 C26 119.6(12) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.3(12) . . ?
C27 C26 H26 119.8 . . ?
C18 C27 H27 119.7 . . ?
C26 C27 C18 120.6(10) . . ?
C26 C27 H27 119.7 . . ?
C12 C28 H28 119.7 . . ?
C12 C28 C29 120.6(7) . . ?
C29 C28 H28 119.7 . . ?
C9 C29 C28 119.4(7) . . ?
C9 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C8 C30 H30 120.5 . . ?
C8 C30 C31 119.1(7) . . ?
C31 C30 H30 120.5 . . ?
C30 C31 O8 121.6(6) . . ?
C30 C31 C39 121.4(7) . . ?
C39 C31 O8 117.0(6) . . ?
C33 C32 O8 118.2(7) . . ?
C38 C32 O8 119.9(7) . . ?
C38 C32 C33 121.9(7) . . ?
C32 C33 H33 120.9 . . ?
C32 C33 C34 118.2(7) . . ?
C34 C33 H33 120.9 . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(7) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 119.8(8) . . ?
C37 C35 C34 119.7(7) . . ?
C37 C35 C36 120.5(8) . . ?
O9 C36 C35 117.2(9) . . ?
O10 C36 O9 124.0(8) . . ?
O10 C36 C35 118.7(9) . . ?
C35 C37 H37 120.0 . . ?
C38 C37 C35 120.0(8) . . ?
C38 C37 H37 120.0 . . ?
C32 C38 C37 119.6(7) . . ?
C32 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C6 C39 C31 117.7(7) . . ?
C6 C39 H39 121.2 . . ?
C31 C39 H39 121.2 . . ?
C5 C40 H40 120.3 . . ?
C5 C40 C41 119.5(7) . . ?
C41 C40 H40 120.3 . . ?
C2 C41 C40 120.3(8) . . ?
C2 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
O11 C42 O12 125.8(8) . . ?
O11 C42 C43 117.6(8) . . ?
O12 C42 C43 116.5(7) . . ?
C44 C43 C42 120.1(8) . . ?
C44 C43 C67 119.5(7) . . ?
C67 C43 C42 120.3(7) . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.3(8) . . ?
C45 C44 H44 119.4 . . ?
C44 C45 H45 120.6 . . ?
C46 C45 C44 118.8(8) . . ?
C46 C45 H45 120.6 . . ?
O13 C46 C66 115.4(8) . . ?
C45 C46 O13 124.1(7) . . ?
C45 C46 C66 120.5(8) . . ?
C48 C47 O13 118.3(9) . . ?
C48 C47 C65 121.7(7) . . ?
C65 C47 O13 120.0(8) . . ?
C47 C48 H48 121.0 . . ?
C47 C48 C49 118.0(7) . . ?
C49 C48 H48 121.0 . . ?
C48 C49 O14 121.2(7) . . ?
C57 C49 O14 117.1(7) . . ?
C57 C49 C48 121.6(7) . . ?
C51 C50 O14 115.4(7) . . ?
C56 C50 O14 124.1(7) . . ?
C56 C50 C51 120.3(7) . . ?
C50 C51 H51 120.4 . . ?
C50 C51 C52 119.2(7) . . ?
C52 C51 H51 120.4 . . ?
C51 C52 H52 119.1 . . ?
C51 C52 C53 121.7(7) . . ?
C53 C52 H52 119.1 . . ?
C52 C53 C54 120.4(7) . . ?
C52 C53 C55 118.1(7) . . ?
C55 C53 C54 121.5(7) . . ?
O15 C54 Cd3 60.1(4) . 1_645 ?
O15 C54 O16 121.9(7) . . ?
O15 C54 C53 118.5(7) . . ?
O16 C54 Cd3 62.0(4) . 1_645 ?
O16 C54 C53 119.6(7) . . ?
C53 C54 Cd3 177.8(5) . 1_645 ?
C53 C55 H55 119.8 . . ?
C53 C55 C56 120.5(7) . . ?
C56 C55 H55 119.8 . . ?
C50 C56 C55 120.2(7) . . ?
C50 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C49 C57 H57 120.7 . . ?
C49 C57 C58 118.6(7) . . ?
C58 C57 H57 120.7 . . ?
C57 C58 O17 120.5(8) . . ?
C65 C58 O17 117.5(7) . . ?
C65 C58 C57 121.8(8) . . ?
C60 C59 O17 123.6(9) . . ?
C60 C59 C64 119.1(8) . . ?
C64 C59 O17 117.0(9) . . ?
C59 C60 H60 119.9 . . ?
C59 C60 C61 120.2(10) . . ?
C61 C60 H60 119.9 . . ?
C60 C61 H61 119.4 . . ?
C62 C61 C60 121.2(10) . . ?
C62 C61 H61 119.4 . . ?
C61 C62 C68 143.4(13) . . ?
C61 C62 C68A 107.6(10) . . ?
C63 C62 C61 117.0(9) . . ?
C63 C62 C68 99.5(13) . . ?
C63 C62 C68A 135.3(11) . . ?
C62 C63 H63 118.3 . . ?
C62 C63 C64 123.4(10) . . ?
C64 C63 H63 118.3 . . ?
C59 C64 H64 120.5 . . ?
C63 C64 C59 118.9(10) . . ?
C63 C64 H64 120.5 . . ?
C47 C65 H65 120.9 . . ?
C58 C65 C47 118.2(7) . . ?
C58 C65 H65 120.9 . . ?
C46 C66 H66 120.2 . . ?
C67 C66 C46 119.6(8) . . ?
C67 C66 H66 120.2 . . ?
C43 C67 H67 119.9 . . ?
C66 C67 C43 120.2(8) . . ?
C66 C67 H67 119.9 . . ?
Cd1 O21 Cd2 124.2(6) 2_667 1_665 ?
C68 O21 Cd1 123.4(13) . 2_667 ?
C68 O21 Cd2 111.9(12) . 1_665 ?
C68 O23 Cd2 91.6(10) . 1_665 ?
O21 C68 C62 131.2(15) . . ?
O21 C68 O23 100.5(13) . . ?
O23 C68 C62 125.0(15) . . ?
C70 O22 C69 110.5(12) 2_666 . ?
O22 C69 H69A 110.1 . . ?
O22 C69 H69B 110.1 . . ?
O22 C69 C70 108.2(11) . . ?
H69A C69 H69B 108.4 . . ?
C70 C69 H69A 110.1 . . ?
C70 C69 H69B 110.1 . . ?
O22 C70 C69 108.4(14) 2_666 . ?
O22 C70 H70A 110.0 2_666 . ?
O22 C70 H70B 110.0 2_666 . ?
C69 C70 H70A 110.0 . . ?
C69 C70 H70B 110.0 . . ?
H70A C70 H70B 108.4 . . ?
O21A C68A C62 116.8(17) . . ?
O21A C68A O23A 120.0(18) . . ?
O23A C68A C62 123.2(12) . . ?
Cd1 O21A Cd2 114.8(7) 2_667 1_665 ?
H24A O24 H24B 103.8 . . ?

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
Cd1 O2 C1 O3 -101.6(12) . . . . ?
Cd1 O2 C1 C2 79.0(11) . . . . ?
Cd1 O3 C1 O2 6.2(14) 2_557 . . . ?
Cd1 O3 C1 C2 -174.4(6) 2_557 . . . ?
Cd1 O10 C36 O9 2.9(11) 2_667 . . . ?
Cd1 O10 C36 C35 -174.5(5) 2_667 . . . ?
Cd1 O21 C68 C62 7(3) 2_667 . . . ?
Cd1 O21 C68 O23 -152.5(13) 2_667 . . . ?
Cd2 O2 C1 O3 79.8(11) . . . . ?
Cd2 O2 C1 C2 -99.6(10) . . . . ?
Cd2 O11 C42 O12 1.1(14) . . . . ?
Cd2 O11 C42 C43 178.2(5) . . . . ?
Cd2 O21 C68 C62 -164.6(19) 1_665 . . . ?
Cd2 O21 C68 O23 36(2) 1_665 . . . ?
Cd2 O23 C68 C62 170.4(18) 1_665 . . . ?
Cd2 O23 C68 O21 -28.4(17) 1_665 . . . ?
Cd3 O6 C13 Cd3 -149(2) 2_676 . . . ?
Cd3 O6 C13 O7 -10.2(8) . . . . ?
Cd3 O6 C13 O7 -159.6(19) 2_676 . . . ?
Cd3 O6 C13 C12 19(3) 2_676 . . . ?
Cd3 O6 C13 C12 168.6(7) . . . . ?
Cd3 O7 C13 O6 11.6(9) . . . . ?
Cd3 O7 C13 C12 -167.2(6) . . . . ?
Cd3 O15 C54 O16 -3.6(8) 1_645 . . . ?
Cd3 O15 C54 C53 178.1(6) 1_645 . . . ?
Cd3 O16 C54 O15 3.6(8) 1_645 . . . ?
Cd3 O16 C54 C53 -178.2(6) 1_645 . . . ?
Cd3 N1 C14 N2 -174.2(5) . . . . ?
Cd3 N1 C16 C15 174.2(5) . . . . ?
Cd3 N4 C21 N3 -174.3(5) 2_676 . . . ?
Cd3 N4 C22 C23 174.6(6) 2_676 . . . ?
Cd4 O9 C36 O10 -78.5(8) 1_565 . . . ?
Cd4 O9 C36 C35 99.0(7) 1_565 . . . ?
Cd4 O12 C42 O11 -22.5(13) . . . . ?
Cd4 O12 C42 C43 160.4(5) . . . . ?
O2 C1 C2 C3 -161.0(9) . . . . ?
O2 C1 C2 C41 17.9(15) . . . . ?
O3 C1 C2 C3 19.5(15) . . . . ?
O3 C1 C2 C41 -161.6(10) . . . . ?
O4 C5 C40 C41 175.7(8) . . . . ?
O4 C6 C7 C8 169.1(6) . . . . ?
O4 C6 C39 C31 -171.9(6) . . . . ?
O5 C8 C30 C31 179.0(6) . . . . ?
O5 C9 C10 C11 -173.7(7) . . . . ?
O5 C9 C29 C28 173.4(7) . . . . ?
O8 C31 C39 C6 -177.5(6) . . . . ?
O8 C32 C33 C34 178.4(6) . . . . ?
O8 C32 C38 C37 -179.3(6) . . . . ?
O11 C42 C43 C44 177.3(7) . . . . ?
O11 C42 C43 C67 -2.2(12) . . . . ?
O12 C42 C43 C44 -5.3(11) . . . . ?
O12 C42 C43 C67 175.2(8) . . . . ?
O13 C46 C66 C67 177.9(9) . . . . ?
O13 C47 C48 C49 176.1(7) . . . . ?
O13 C47 C65 C58 -174.5(8) . . . . ?
O14 C49 C57 C58 179.1(7) . . . . ?
O14 C50 C51 C52 175.7(7) . . . . ?
O14 C50 C56 C55 -175.1(7) . . . . ?
O17 C58 C65 C47 -176.4(8) . . . . ?
O17 C59 C60 C61 174.6(9) . . . . ?
O17 C59 C64 C63 -173.7(8) . . . . ?
N2 C15 C16 N1 1.4(10) . . . . ?
N2 C17 C18 C19 -85.0(12) . . . . ?
N2 C17 C18 C27 94.7(11) . . . . ?
N4 C22 C23 N3 -0.3(11) . . . . ?
C1 C2 C3 C4 177.2(9) . . . . ?
C1 C2 C41 C40 -179.1(9) . . . . ?
C2 C3 C4 C5 1.6(13) . . . . ?
C3 C2 C41 C40 -0.2(15) . . . . ?
C3 C4 C5 O4 -177.8(7) . . . . ?
C3 C4 C5 C40 0.5(12) . . . . ?
C4 C5 C40 C41 -2.4(13) . . . . ?
C5 O4 C6 C7 86.9(8) . . . . ?
C5 O4 C6 C39 -100.4(8) . . . . ?
C5 C40 C41 C2 2.2(14) . . . . ?
C6 O4 C5 C4 -175.5(7) . . . . ?
C6 O4 C5 C40 6.3(11) . . . . ?
C6 C7 C8 O5 -177.6(6) . . . . ?
C6 C7 C8 C30 4.8(11) . . . . ?
C7 C6 C39 C31 0.5(11) . . . . ?
C7 C8 C30 C31 -3.5(11) . . . . ?
C8 O5 C9 C10 -38.7(10) . . . . ?
C8 O5 C9 C29 145.7(7) . . . . ?
C8 C30 C31 O8 178.9(6) . . . . ?
C8 C30 C31 C39 0.4(11) . . . . ?
C9 O5 C8 C7 129.4(7) . . . . ?
C9 O5 C8 C30 -52.9(9) . . . . ?
C9 C10 C11 C12 0.2(12) . . . . ?
C10 C9 C29 C28 -2.2(12) . . . . ?
C10 C11 C12 C13 177.7(7) . . . . ?
C10 C11 C12 C28 -1.4(12) . . . . ?
C11 C12 C13 Cd3 -42(3) . . . . ?
C11 C12 C13 O6 -166.1(8) . . . . ?
C11 C12 C13 O7 12.7(12) . . . . ?
C11 C12 C28 C29 0.8(12) . . . . ?
C12 C28 C29 C9 0.9(12) . . . . ?
C13 C12 C28 C29 -178.3(7) . . . . ?
C14 N1 C16 C15 -2.0(10) . . . . ?
C14 N2 C15 C16 -0.2(10) . . . . ?
C14 N2 C17 C18 -36.4(14) . . . . ?
C15 N2 C14 N1 -1.0(11) . . . . ?
C15 N2 C17 C18 144.2(9) . . . . ?
C16 N1 C14 N2 1.8(10) . . . . ?
C17 N2 C14 N1 179.5(8) . . . . ?
C17 N2 C15 C16 179.3(8) . . . . ?
C17 C18 C19 C20 -0.9(12) . . . . ?
C17 C18 C19 C24 179.0(8) . . . . ?
C17 C18 C27 C26 -179.4(9) . . . . ?
C18 C19 C20 N3 75.9(12) . . . . ?
C18 C19 C24 C25 1.2(13) . . . . ?
C19 C18 C27 C26 0.4(14) . . . . ?
C19 C24 C25 C26 -1.2(16) . . . . ?
C20 N3 C21 N4 178.1(8) . . . . ?
C20 N3 C23 C22 -178.0(9) . . . . ?
C20 C19 C24 C25 -178.9(9) . . . . ?
C21 N3 C20 C19 28.3(14) . . . . ?
C21 N3 C23 C22 0.1(10) . . . . ?
C21 N4 C22 C23 0.4(11) . . . . ?
C22 N4 C21 N3 -0.4(10) . . . . ?
C23 N3 C20 C19 -154.0(9) . . . . ?
C23 N3 C21 N4 0.2(10) . . . . ?
C24 C19 C20 N3 -104.0(10) . . . . ?
C24 C25 C26 C27 0.8(18) . . . . ?
C25 C26 C27 C18 -0.4(17) . . . . ?
C27 C18 C19 C20 179.4(8) . . . . ?
C27 C18 C19 C24 -0.7(12) . . . . ?
C28 C12 C13 Cd3 137(2) . . . . ?
C28 C12 C13 O6 13.0(12) . . . . ?
C28 C12 C13 O7 -168.2(8) . . . . ?
C29 C9 C10 C11 1.7(12) . . . . ?
C30 C31 C39 C6 1.0(10) . . . . ?
C31 O8 C32 C33 -120.0(7) . . . . ?
C31 O8 C32 C38 60.0(8) . . . . ?
C32 O8 C31 C30 28.7(9) . . . . ?
C32 O8 C31 C39 -152.7(6) . . . . ?
C32 C33 C34 C35 1.3(11) . . . . ?
C33 C32 C38 C37 0.7(11) . . . . ?
C33 C34 C35 C36 -179.6(7) . . . . ?
C33 C34 C35 C37 0.0(12) . . . . ?
C34 C35 C36 O9 173.9(7) . . . . ?
C34 C35 C36 O10 -8.5(11) . . . . ?
C34 C35 C37 C38 -0.9(12) . . . . ?
C35 C37 C38 C32 0.6(11) . . . . ?
C36 C35 C37 C38 178.7(7) . . . . ?
C37 C35 C36 O9 -5.7(11) . . . . ?
C37 C35 C36 O10 171.9(7) . . . . ?
C38 C32 C33 C34 -1.6(11) . . . . ?
C39 C6 C7 C8 -3.3(11) . . . . ?
C41 C2 C3 C4 -1.7(14) . . . . ?
C42 C43 C44 C45 177.8(8) . . . . ?
C42 C43 C67 C66 -179.6(9) . . . . ?
C43 C44 C45 C46 3.0(13) . . . . ?
C44 C43 C67 C66 0.9(14) . . . . ?
C44 C45 C46 O13 -179.5(9) . . . . ?
C44 C45 C46 C66 -1.4(14) . . . . ?
C45 C46 C66 C67 -0.4(15) . . . . ?
C46 O13 C47 C48 93.5(11) . . . . ?
C46 O13 C47 C65 -89.0(11) . . . . ?
C46 C66 C67 C43 0.6(15) . . . . ?
C47 O13 C46 C45 4.1(15) . . . . ?
C47 O13 C46 C66 -174.1(9) . . . . ?
C47 C48 C49 O14 -177.5(7) . . . . ?
C47 C48 C49 C57 -1.7(12) . . . . ?
C48 C47 C65 C58 2.9(13) . . . . ?
C48 C49 C57 C58 3.2(12) . . . . ?
C49 O14 C50 C51 152.9(7) . . . . ?
C49 O14 C50 C56 -31.2(12) . . . . ?
C49 C57 C58 O17 173.3(8) . . . . ?
C49 C57 C58 C65 -1.6(13) . . . . ?
C50 O14 C49 C48 -60.6(11) . . . . ?
C50 O14 C49 C57 123.5(8) . . . . ?
C50 C51 C52 C53 -0.6(12) . . . . ?
C51 C50 C56 C55 0.7(12) . . . . ?
C51 C52 C53 C54 -178.3(7) . . . . ?
C51 C52 C53 C55 1.3(11) . . . . ?
C52 C53 C54 O15 1.0(11) . . . . ?
C52 C53 C54 O16 -177.3(7) . . . . ?
C52 C53 C55 C56 -1.0(11) . . . . ?
C53 C55 C56 C50 0.0(11) . . . . ?
C54 C53 C55 C56 178.6(7) . . . . ?
C55 C53 C54 O15 -178.5(7) . . . . ?
C55 C53 C54 O16 3.2(11) . . . . ?
C56 C50 C51 C52 -0.4(12) . . . . ?
C57 C58 C65 C47 -1.3(14) . . . . ?
C58 O17 C59 C60 53.9(13) . . . . ?
C58 O17 C59 C64 -131.7(10) . . . . ?
C59 O17 C58 C57 43.7(13) . . . . ?
C59 O17 C58 C65 -141.2(9) . . . . ?
C59 C60 C61 C62 -0.5(17) . . . . ?
C60 C59 C64 C63 1.0(14) . . . . ?
C60 C61 C62 C63 -0.8(16) . . . . ?
C60 C61 C62 C68 -178.6(15) . . . . ?
C60 C61 C62 C68A -177.9(10) . . . . ?
C61 C62 C63 C64 2.3(16) . . . . ?
C61 C62 C68 O21 69(3) . . . . ?
C61 C62 C68 O23 -136(2) . . . . ?
C61 C62 C68A O21A 131.1(18) . . . . ?
C61 C62 C68A O23A -50.1(15) . . . . ?
C62 C63 C64 C59 -2.4(16) . . . . ?
C62 C68A O21A Cd1 -66(2) . . . 2_667 ?
C62 C68A O21A Cd2 132.9(11) . . . 1_665 ?
C63 C62 C68 O21 -109(3) . . . . ?
C63 C62 C68 O23 46(2) . . . . ?
C63 C62 C68A O21A -45(2) . . . . ?
C63 C62 C68A O23A 133.5(14) . . . . ?
C64 C59 C60 C61 0.3(15) . . . . ?
C65 C47 C48 C49 -1.4(13) . . . . ?
C67 C43 C44 C45 -2.8(13) . . . . ?
C68 C62 C63 C64 -179.1(11) . . . . ?
O22 C69 C70 O22 60.1(19) . . . 2_666 ?
C70 O22 C69 C70 -61.5(19) 2_666 . . . ?
C68A C62 C63 C64 178.4(11) . . . . ?
O23A C68A O21A Cd1 115.1(16) . . . 2_667 ?
O23A C68A O21A Cd2 -46(2) . . . 1_665 ?

_olex2_submission_special_instructions 'No special instructions were received'
