# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a-auto_sq
_database_code_depnum_ccdc_archive 'CCDC 1949504'
loop_
_audit_author_name
_audit_author_address
'Meiying Liu'
;Inner Mongolia University
China
;
_audit_update_record             
;
2020-03-07 deposited with the CCDC.	2020-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H69 Cd4 N8 O24'
_chemical_formula_sum            'C68 H69 Cd4 N8 O24'
_chemical_formula_weight         1831.91

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           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   25.895(2)
_cell_length_b                   26.301(2)
_cell_length_c                   12.2932(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.478(4)
_cell_angle_gamma                90
_cell_volume                     8369.7(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9415
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      28.39

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_F_000             3668
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    1.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6435
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0892 before and 0.0764 after correction.
The Ratio of minimum to maximum transmission is 0.8629.
The λ/2 correction factor is Not present.
;
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            148974
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.949
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             14755
_reflns_number_gt                14130
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.974

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.1006P)²+68.4360P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         14755
_refine_ls_number_parameters     960
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1552
_refine_ls_wR_factor_gt          0.1536
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      12.338
_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
Cd1 Cd 1.02512(3) 0.35598(3) 0.36533(6) 0.0288(2) Uani 1 1 d . . . . .
Cd2 Cd 0.73680(3) 0.56690(3) 0.37549(6) 0.0289(2) Uani 1 1 d D . . . .
Cd3 Cd 0.73966(3) 0.62014(3) 0.64293(6) 0.0289(2) Uani 1 1 d D . . . .
Cd4 Cd 0.52878(3) 0.33331(3) 0.63218(6) 0.0288(2) Uani 1 1 d . . . . .
O3 O 0.9508(3) 0.3735(3) 0.8273(7) 0.0366(18) Uani 1 1 d D . . . .
C1 C 0.9483(6) 0.3074(7) 0.1413(14) 0.063(4) Uani 1 1 d . . . . .
H1A H 0.9831 0.3020 0.1188 0.094 Uiso 1 1 calc R U . . .
H1B H 0.9329 0.3344 0.0993 0.094 Uiso 1 1 calc DR U . . .
H1C H 0.9287 0.2767 0.1301 0.094 Uiso 1 1 calc R U . . .
N1 N 0.8977(4) 0.3979(4) 0.6320(8) 0.034(2) Uani 1 1 d . . . . .
O2 O 0.9512(3) 0.3452(3) 0.4563(7) 0.0352(18) Uani 1 1 d . . . . .
O8 O 0.9868(4) 0.4357(4) 0.3411(8) 0.045(2) Uani 1 1 d . . . . .
O7 O 0.9675(4) 0.4401(4) 0.1637(8) 0.049(2) Uani 1 1 d . . . . .
N3 N 0.8210(4) 0.5333(4) 0.3339(9) 0.041(2) Uani 1 1 d . . . . .
O6 O 1.1532(4) 0.1067(3) 0.3571(8) 0.046(2) Uani 1 1 d . . . . .
O11 O 0.7109(4) 0.5470(3) 0.1878(8) 0.042(2) Uani 1 1 d D . . . .
H11 H 0.706(4) 0.563(2) 0.128(3) 0.064 Uiso 1 1 d D U . . .
O12 O 0.6434(7) 0.4457(7) 0.0477(12) 0.111(6) Uani 1 1 d . . . . .
H12 H 0.6493 0.4246 0.0956 0.166 Uiso 1 1 calc R U . . .
O9 O 0.7733(4) 0.5455(3) 0.7602(7) 0.044(2) Uani 1 1 d . . . . .
N5 N 0.8246(4) 0.6524(4) 0.6790(9) 0.042(2) Uani 1 1 d . . . . .
O17 O 0.9882(4) 0.7519(4) 0.6505(8) 0.046(2) Uani 1 1 d . . . . .
O18 O 0.9804(4) 0.7453(4) 0.8297(8) 0.052(2) Uani 1 1 d . . . . .
N6 N 0.7129(5) 0.7037(4) 0.6496(9) 0.043(3) Uani 1 1 d . . . . .
O15 O 0.7173(4) 0.6398(3) 0.8304(8) 0.043(2) Uani 1 1 d D . . . .
H15 H 0.709(3) 0.6212(16) 0.885(4) 0.064 Uiso 1 1 d D U . . .
O13 O 0.7700(4) 0.6409(3) 0.2610(7) 0.044(2) Uani 1 1 d . . . . .
O14 O 0.7496(3) 0.6414(3) 0.4662(7) 0.0357(18) Uani 1 1 d . . . . .
O10 O 0.7513(3) 0.5447(3) 0.5525(6) 0.0342(18) Uani 1 1 d . . . . .
O19 O 0.6573(4) 0.5830(4) 0.6544(8) 0.051(2) Uani 1 1 d . . . . .
C58 C 0.4578(6) 0.3803(7) 0.8652(12) 0.056(4) Uani 1 1 d . . . . .
H58A H 0.4878 0.4009 0.8795 0.084 Uiso 1 1 calc R U . . .
H58B H 0.4601 0.3498 0.9079 0.084 Uiso 1 1 calc R U . . .
H58C H 0.4274 0.3989 0.8841 0.084 Uiso 1 1 calc R U . . .
O23 O 0.4447(3) 0.3139(3) 0.1784(8) 0.0390(19) Uani 1 1 d D . . . .
O22 O 0.4520(3) 0.3455(3) 0.5451(6) 0.0308(17) Uani 1 1 d . . . . .
O20 O 0.6521(4) 0.5661(4) 0.8300(8) 0.055(3) Uani 1 1 d . . . . .
O5 O 1.1482(4) 0.1227(4) 0.1781(8) 0.053(2) Uani 1 1 d . . . . .
C2 C 0.9033(5) 0.3396(4) 0.2936(10) 0.036(3) Uani 1 1 d . . . . .
C8 C 0.8627(5) 0.3985(5) 0.5571(9) 0.041(3) Uani 1 1 d . . . . .
H8 H 0.8325 0.4155 0.5739 0.049 Uiso 1 1 calc R U . . .
C7 C 0.9089(4) 0.3528(4) 0.4011(9) 0.029(2) Uani 1 1 d . . . . .
N4 N 0.7079(5) 0.4843(4) 0.3677(9) 0.045(3) Uani 1 1 d . . . . .
C42 C 0.7550(4) 0.5003(4) 0.7203(10) 0.033(2) Uani 1 1 d . . . . .
C31 C 0.7072(5) 0.7347(4) 0.5721(9) 0.040(3) Uani 1 1 d . . . . .
H31 H 0.6936 0.7661 0.5907 0.048 Uiso 1 1 calc R U . . .
C26 C 0.7512(4) 0.6858(4) 0.2992(9) 0.032(2) Uani 1 1 d . . . . .
N7 N 0.5634(4) 0.4158(4) 0.6662(9) 0.039(2) Uani 1 1 d . . . . .
C59 C 0.4088(4) 0.3480(4) 0.7113(9) 0.031(2) Uani 1 1 d . . . . .
N8 N 0.3943(4) 0.2911(4) 0.3706(9) 0.038(2) Uani 1 1 d . . . . .
N2 N 1.0599(4) 0.2732(4) 0.3350(9) 0.038(2) Uani 1 1 d . . . . .
O1 O 0.9485(3) 0.3203(4) 0.2521(7) 0.042(2) Uani 1 1 d . . . . .
C3 C 0.8591(5) 0.3475(5) 0.2305(10) 0.039(3) Uani 1 1 d . . . . .
H3A H 0.8581 0.3389 0.1571 0.046 Uiso 1 1 calc R U . . .
C4 C 0.8166(5) 0.3684(5) 0.2787(12) 0.046(3) Uani 1 1 d . . . . .
H4 H 0.7862 0.3727 0.2378 0.056 Uiso 1 1 calc R U . . .
C5 C 0.8182(5) 0.3828(5) 0.3839(11) 0.041(3) Uani 1 1 d . . . . .
H5 H 0.7890 0.3973 0.4140 0.050 Uiso 1 1 calc R U . . .
C6 C 0.8637(4) 0.3763(4) 0.4499(10) 0.034(2) Uani 1 1 d . . . . .
C10 C 0.8990(5) 0.3920(6) 0.8301(11) 0.044(3) Uani 1 1 d . . . . .
H10 H 0.8759 0.3627 0.8231 0.053 Uiso 1 1 calc R U . . .
C11 C 0.8885(6) 0.4174(6) 0.9361(11) 0.054(4) Uani 1 1 d . . . . .
H11A H 0.8628 0.4067 0.9825 0.065 Uiso 1 1 calc R U . . .
O4 O 0.9206(6) 0.4580(5) 0.9580(10) 0.075(3) Uani 1 1 d . . . . .
H4A H 0.9141 0.4810 0.9147 0.112 Uiso 1 1 calc R U . . .
C9 C 0.8881(5) 0.4268(5) 0.7322(9) 0.044(3) Uani 1 1 d . . . . .
H9A H 0.8525 0.4383 0.7323 0.053 Uiso 1 1 calc R U . . .
H9B H 0.9104 0.4564 0.7362 0.053 Uiso 1 1 calc R U . . .
C18 C 0.9595(5) 0.4496(4) 0.2596(11) 0.040(3) Uani 1 1 d . . . . .
C21 C 0.9105(5) 0.4807(4) 0.2832(10) 0.035(2) Uani 1 1 d . . . . .
C22 C 0.8725(5) 0.4875(5) 0.2075(11) 0.045(3) Uani 1 1 d . . . . .
H22 H 0.8757 0.4745 0.1376 0.054 Uiso 1 1 calc R U . . .
C23 C 0.8280(5) 0.5146(6) 0.2360(11) 0.046(3) Uani 1 1 d . . . . .
H23A H 0.8022 0.5196 0.1831 0.056 Uiso 1 1 calc R U . . .
C19 C 0.8582(6) 0.5249(5) 0.4107(12) 0.047(3) Uani 1 1 d . . . . .
H19 H 0.8533 0.5372 0.4806 0.056 Uiso 1 1 calc R U . . .
C20 C 0.9026(5) 0.4991(5) 0.3906(11) 0.042(3) Uani 1 1 d . . . . .
H20 H 0.9272 0.4937 0.4458 0.051 Uiso 1 1 calc R U . . .
C50 C 0.6782(6) 0.5037(5) 0.1831(12) 0.049(3) Uani 1 1 d D . . . .
H50 H 0.6437 0.5137 0.2059 0.059 Uiso 1 1 calc R U . . .
C51 C 0.6750(9) 0.4878(7) 0.0646(14) 0.079(6) Uani 1 1 d . . . . .
H51 H 0.6923 0.5043 0.0094 0.095 Uiso 1 1 calc R U . . .
C49 C 0.6978(7) 0.4656(5) 0.2554(13) 0.059(4) Uani 1 1 d . . . . .
H49A H 0.7296 0.4522 0.2271 0.071 Uiso 1 1 calc R U . . .
H49B H 0.6731 0.4379 0.2577 0.071 Uiso 1 1 calc R U . . .
C48 C 0.7049(5) 0.4524(4) 0.4460(11) 0.042(3) Uani 1 1 d . . . . .
H48 H 0.6911 0.4210 0.4266 0.051 Uiso 1 1 calc R U . . .
C46 C 0.7195(5) 0.4574(4) 0.5588(11) 0.038(3) Uani 1 1 d . . . . .
C47 C 0.7417(5) 0.5036(4) 0.6071(11) 0.035(3) Uani 1 1 d . . . . .
C41 C 0.7877(7) 0.5451(7) 0.8747(12) 0.063(4) Uani 1 1 d . . . . .
H41A H 0.8128 0.5188 0.8884 0.094 Uiso 1 1 calc R U . . .
H41B H 0.7576 0.5386 0.9167 0.094 Uiso 1 1 calc R U . . .
H41C H 0.8022 0.5774 0.8949 0.094 Uiso 1 1 calc R U . . .
C40 C 0.8580(5) 0.6607(5) 0.6000(11) 0.043(3) Uani 1 1 d . . . . .
H40 H 0.8495 0.6481 0.5311 0.051 Uiso 1 1 calc R U . . .
C39 C 0.9042(5) 0.6866(5) 0.6128(12) 0.044(3) Uani 1 1 d . . . . .
H39 H 0.9259 0.6909 0.5544 0.052 Uiso 1 1 calc R U . . .
C38 C 0.9174(5) 0.7058(5) 0.7136(10) 0.037(3) Uani 1 1 d . . . . .
C35 C 0.9665(5) 0.7368(4) 0.7326(11) 0.040(3) Uani 1 1 d . . . . .
C37 C 0.8840(5) 0.6975(5) 0.7977(10) 0.039(3) Uani 1 1 d . . . . .
H37 H 0.8924 0.7088 0.8677 0.047 Uiso 1 1 calc R U . . .
C36 C 0.8384(5) 0.6723(5) 0.7765(10) 0.042(3) Uani 1 1 d . . . . .
H36 H 0.8155 0.6688 0.8331 0.051 Uiso 1 1 calc R U . . .
C32 C 0.7073(7) 0.7229(5) 0.7592(10) 0.056(4) Uani 1 1 d . . . . .
H32A H 0.6848 0.7525 0.7567 0.068 Uiso 1 1 calc R U . . .
H32B H 0.7408 0.7338 0.7875 0.068 Uiso 1 1 calc R U . . .
C33 C 0.6856(5) 0.6849(5) 0.8346(10) 0.040(3) Uani 1 1 d D . . . .
H33 H 0.6504 0.6763 0.8098 0.049 Uiso 1 1 calc R U . . .
C34 C 0.6844(9) 0.7019(7) 0.9517(13) 0.071(5) Uani 1 1 d . . . . .
H34A H 0.6684 0.6754 0.9944 0.085 Uiso 1 1 calc R U . . .
H34B H 0.7196 0.7061 0.9792 0.085 Uiso 1 1 calc R U . . .
O16 O 0.6584(7) 0.7459(6) 0.9661(11) 0.104(5) Uani 1 1 d . . . . .
H16 H 0.6493 0.7575 0.9066 0.155 Uiso 1 1 calc DR U . . .
C30 C 0.7188(4) 0.7285(4) 0.4585(9) 0.031(2) Uani 1 1 d . . . . .
C29 C 0.7096(5) 0.7715(4) 0.3905(11) 0.040(3) Uani 1 1 d . . . . .
H29 H 0.6954 0.8005 0.4209 0.048 Uiso 1 1 calc R U . . .
C28 C 0.7203(6) 0.7720(4) 0.2862(11) 0.044(3) Uani 1 1 d . . . . .
H28 H 0.7144 0.8012 0.2453 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7408(5) 0.7282(5) 0.2367(10) 0.040(3) Uani 1 1 d . . . . .
H27 H 0.7473 0.7280 0.1626 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7846(7) 0.6401(6) 0.1501(12) 0.057(4) Uani 1 1 d . . . . .
H24A H 0.7546 0.6451 0.1040 0.085 Uiso 1 1 calc R U . . .
H24B H 0.8000 0.6078 0.1339 0.085 Uiso 1 1 calc R U . . .
H24C H 0.8091 0.6667 0.1378 0.085 Uiso 1 1 calc R U . . .
C25 C 0.7394(4) 0.6834(4) 0.4101(10) 0.030(2) Uani 1 1 d . . . . .
C52 C 0.6426(4) 0.5566(5) 0.7328(11) 0.040(3) Uani 1 1 d . . . . .
C55 C 0.6132(5) 0.5074(5) 0.7074(11) 0.039(3) Uani 1 1 d . . . . .
C54 C 0.5945(6) 0.4958(5) 0.6062(12) 0.047(3) Uani 1 1 d . . . . .
H54 H 0.5980 0.5189 0.5496 0.056 Uiso 1 1 calc R U . . .
C53 C 0.5701(5) 0.4495(5) 0.5868(11) 0.045(3) Uani 1 1 d . . . . .
H53 H 0.5582 0.4418 0.5167 0.054 Uiso 1 1 calc R U . . .
O21 O 0.4549(3) 0.3673(4) 0.7506(7) 0.042(2) Uani 1 1 d . . . . .
C64 C 0.4109(4) 0.3355(4) 0.5992(11) 0.036(3) Uani 1 1 d . . . . .
C63 C 0.3655(4) 0.3123(5) 0.5534(10) 0.036(3) Uani 1 1 d . . . . .
C65 C 0.3614(5) 0.2902(5) 0.4458(9) 0.039(3) Uani 1 1 d . . . . .
H65 H 0.3307 0.2730 0.4294 0.047 Uiso 1 1 calc R U . . .
C67 C 0.3933(5) 0.2937(5) 0.1707(10) 0.040(3) Uani 1 1 d . . . . .
H67 H 0.3689 0.3222 0.1692 0.049 Uiso 1 1 calc R U . . .
C68 C 0.3867(6) 0.2644(6) 0.0660(12) 0.054(4) Uani 1 1 d . . . . .
H68 H 0.4134 0.2586 0.0185 0.065 Uiso 1 1 calc R U . . .
O24 O 0.3361(5) 0.2468(5) 0.0474(10) 0.072(3) Uani 1 1 d . . . . .
H24 H 0.3163 0.2711 0.0423 0.108 Uiso 1 1 calc R U . . .
C66 C 0.3837(5) 0.2618(5) 0.2723(9) 0.044(3) Uani 1 1 d . . . . .
H66A H 0.3480 0.2505 0.2713 0.053 Uiso 1 1 calc R U . . .
H66B H 0.4057 0.2320 0.2721 0.053 Uiso 1 1 calc R U . . .
C62 C 0.3220(4) 0.3054(5) 0.6211(12) 0.044(3) Uani 1 1 d . . . . .
H62 H 0.2920 0.2914 0.5908 0.052 Uiso 1 1 calc R U . . .
C61 C 0.3227(5) 0.3183(5) 0.7266(11) 0.044(3) Uani 1 1 d . . . . .
H61 H 0.2936 0.3129 0.7679 0.053 Uiso 1 1 calc R U . . .
C60 C 0.3664(5) 0.3394(5) 0.7741(10) 0.038(3) Uani 1 1 d . . . . .
H60 H 0.3672 0.3478 0.8477 0.046 Uiso 1 1 calc R U . . .
C57 C 0.5821(5) 0.4267(5) 0.7655(11) 0.042(3) Uani 1 1 d . . . . .
H57 H 0.5785 0.4028 0.8205 0.051 Uiso 1 1 calc R U . . .
C56 C 0.6069(6) 0.4728(5) 0.7900(12) 0.049(3) Uani 1 1 d . . . . .
H56 H 0.6188 0.4798 0.8604 0.059 Uiso 1 1 calc R U . . .
C43 C 0.7459(5) 0.4576(5) 0.7813(10) 0.042(3) Uani 1 1 d . . . . .
H43 H 0.7535 0.4575 0.8556 0.051 Uiso 1 1 calc R U . . .
C44 C 0.7250(6) 0.4140(4) 0.7308(12) 0.050(3) Uani 1 1 d . . . . .
H44 H 0.7198 0.3847 0.7712 0.060 Uiso 1 1 calc R U . . .
C45 C 0.7128(5) 0.4148(5) 0.6244(10) 0.042(3) Uani 1 1 d . . . . .
H45 H 0.6991 0.3855 0.5926 0.050 Uiso 1 1 calc R U . . .
C16 C 1.0766(5) 0.2612(5) 0.2358(10) 0.042(3) Uani 1 1 d . . . . .
H16A H 1.0716 0.2844 0.1793 0.050 Uiso 1 1 calc R U . . .
C15 C 1.1012(6) 0.2152(5) 0.2145(12) 0.046(3) Uani 1 1 d . . . . .
H15A H 1.1118 0.2076 0.1446 0.056 Uiso 1 1 calc R U . . .
C14 C 1.1095(5) 0.1815(5) 0.2980(11) 0.041(3) Uani 1 1 d . . . . .
C13 C 1.0926(5) 0.1926(5) 0.3999(12) 0.043(3) Uani 1 1 d . . . . .
H13 H 1.0971 0.1699 0.4572 0.052 Uiso 1 1 calc R U . . .
C12 C 1.0680(6) 0.2405(5) 0.4144(13) 0.051(3) Uani 1 1 d . . . . .
H12A H 1.0571 0.2490 0.4836 0.061 Uiso 1 1 calc R U . . .
C17 C 1.1383(4) 0.1320(4) 0.2755(10) 0.038(3) Uani 1 1 d . . . . .
H3 H 0.969(4) 0.384(5) 0.879(7) 0.03(3) Uiso 1 1 d D . . . .
H23 H 0.464(5) 0.294(5) 0.146(11) 0.05(5) Uiso 1 1 d D . . . .


_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 O2 2.260(8) . ?
Cd1 O2 2.279(8) 2_756 ?
Cd1 N1 2.282(10) 2_756 ?
Cd1 O8 2.334(9) . ?
Cd1 N2 2.390(10) . ?
Cd1 O3 2.507(9) 2_756 ?
Cd2 O10 2.275(8) . ?
Cd2 O14 2.275(8) . ?
Cd2 N4 2.300(11) . ?
Cd2 O6 2.410(9) 3_455 ?
Cd2 N3 2.420(11) . ?
Cd2 O11 2.442(9) . ?
Cd3 O14 2.264(8) . ?
Cd3 O10 2.299(7) . ?
Cd3 N6 2.307(11) . ?
Cd3 O19 2.354(9) . ?
Cd3 N5 2.387(11) . ?
Cd3 O15 2.446(10) . ?
Cd4 O22 2.256(7) . ?
Cd4 O22 2.271(8) 2_656 ?
Cd4 N8 2.282(11) 2_656 ?
Cd4 N7 2.381(10) . ?
Cd4 O17 2.398(9) 3_445 ?
Cd4 O23 2.465(9) 2_656 ?
O3 C10 1.426(16) . ?
O3 Cd1 2.507(9) 2_756 ?
O3 H3 0.83(3) . ?
C1 O1 1.404(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N1 C8 1.275(15) . ?
N1 C9 1.475(15) . ?
N1 Cd1 2.282(10) 2_756 ?
O2 C7 1.288(13) . ?
O2 Cd1 2.279(8) 2_756 ?
O8 C18 1.265(16) . ?
O7 C18 1.229(16) . ?
N3 C23 1.317(17) . ?
N3 C19 1.348(19) . ?
O6 C17 1.257(15) . ?
O6 Cd2 2.410(9) 3_545 ?
O11 C50 1.419(16) . ?
O11 H11 0.857(14) . ?
O12 C51 1.39(2) . ?
O12 H12 0.8200 . ?
O9 C42 1.368(15) . ?
O9 C41 1.446(16) . ?
N5 C40 1.335(18) . ?
N5 C36 1.348(17) . ?
O17 C35 1.234(16) . ?
O17 Cd4 2.398(9) 3 ?
O18 C35 1.257(16) . ?
N6 C31 1.260(16) . ?
N6 C32 1.450(16) . ?
O15 C33 1.443(15) . ?
O15 H15 0.859(14) . ?
O13 C26 1.366(14) . ?
O13 C24 1.424(16) . ?
O14 C25 1.323(13) . ?
O10 C47 1.299(14) . ?
O19 C52 1.254(16) . ?
C58 O21 1.450(17) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
O23 C67 1.433(16) . ?
O23 Cd4 2.465(9) 2_656 ?
O23 H23 0.83(3) . ?
O22 C64 1.297(14) . ?
O22 Cd4 2.271(8) 2_656 ?
O20 C52 1.239(16) . ?
O5 C17 1.255(15) . ?
C2 C7 1.370(17) . ?
C2 C3 1.383(17) . ?
C2 O1 1.385(15) . ?
C8 C6 1.441(17) . ?
C8 H8 0.9300 . ?
C7 C6 1.468(16) . ?
N4 C48 1.279(17) . ?
N4 C49 1.482(18) . ?
C42 C43 1.375(16) . ?
C42 C47 1.428(18) . ?
C31 C30 1.445(16) . ?
C31 H31 0.9300 . ?
C26 C27 1.376(16) . ?
C26 C25 1.407(16) . ?
N7 C57 1.332(17) . ?
N7 C53 1.333(17) . ?
C59 O21 1.373(14) . ?
C59 C60 1.378(17) . ?
C59 C64 1.420(17) . ?
N8 C65 1.274(15) . ?
N8 C66 1.452(15) . ?
N8 Cd4 2.282(11) 2_656 ?
N2 C12 1.314(18) . ?
N2 C16 1.342(16) . ?
C3 C4 1.379(19) . ?
C3 H3A 0.9300 . ?
C4 C5 1.35(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.423(17) . ?
C5 H5 0.9300 . ?
C10 C11 1.495(19) . ?
C10 C9 1.533(19) . ?
C10 H10 0.9800 . ?
C11 O4 1.38(2) . ?
C11 H11A 0.9300 . ?
O4 H4A 0.8200 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C18 C21 1.544(16) . ?
C21 C22 1.348(19) . ?
C21 C20 1.426(18) . ?
C22 C23 1.409(18) . ?
C22 H22 0.9300 . ?
C23 H23A 0.9300 . ?
C19 C20 1.363(19) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C50 C49 1.43(2) . ?
C50 C51 1.52(2) . ?
C50 H50 0.9800 . ?
C51 H51 0.9300 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C48 C46 1.434(18) . ?
C48 H48 0.9300 . ?
C46 C45 1.394(17) . ?
C46 C47 1.463(16) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C40 C39 1.383(18) . ?
C40 H40 0.9300 . ?
C39 C38 1.373(19) . ?
C39 H39 0.9300 . ?
C38 C37 1.381(18) . ?
C38 C35 1.525(17) . ?
C37 C36 1.374(18) . ?
C37 H37 0.9300 . ?
C36 H36 0.9300 . ?
C32 C33 1.484(18) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.51(2) . ?
C33 H33 0.9800 . ?
C34 O16 1.35(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
O16 H16 0.8200 . ?
C30 C29 1.421(16) . ?
C30 C25 1.438(16) . ?
C29 C28 1.319(19) . ?
C29 H29 0.9300 . ?
C28 C27 1.413(18) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C52 C55 1.531(16) . ?
C55 C54 1.359(19) . ?
C55 C56 1.38(2) . ?
C54 C53 1.389(19) . ?
C54 H54 0.9300 . ?
C53 H53 0.9300 . ?
C64 C63 1.428(17) . ?
C63 C62 1.430(17) . ?
C63 C65 1.446(17) . ?
C65 H65 0.9300 . ?
C67 C68 1.505(19) . ?
C67 C66 1.530(18) . ?
C67 H67 0.9800 . ?
C68 O24 1.403(19) . ?
C68 H68 0.9300 . ?
O24 H24 0.8200 . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C62 C61 1.34(2) . ?
C62 H62 0.9300 . ?
C61 C60 1.376(19) . ?
C61 H61 0.9300 . ?
C60 H60 0.9300 . ?
C57 C56 1.401(17) . ?
C57 H57 0.9300 . ?
C56 H56 0.9300 . ?
C43 C44 1.403(19) . ?
C43 H43 0.9300 . ?
C44 C45 1.34(2) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C16 C15 1.395(17) . ?
C16 H16A 0.9300 . ?
C15 C14 1.369(19) . ?
C15 H15A 0.9300 . ?
C14 C13 1.368(19) . ?
C14 C17 1.531(16) . ?
C13 C12 1.425(17) . ?
C13 H13 0.9300 . ?
C12 H12A 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
O2 Cd1 O2 73.7(3) . 2_756 ?
O2 Cd1 N1 143.7(3) . 2_756 ?
O2 Cd1 N1 80.3(3) 2_756 2_756 ?
O2 Cd1 O8 79.2(3) . . ?
O2 Cd1 O8 109.7(3) 2_756 . ?
N1 Cd1 O8 86.4(4) 2_756 . ?
O2 Cd1 N2 106.9(3) . . ?
O2 Cd1 N2 86.8(3) 2_756 . ?
N1 Cd1 N2 96.3(4) 2_756 . ?
O8 Cd1 N2 163.5(4) . . ?
O2 Cd1 O3 136.5(3) . 2_756 ?
O2 Cd1 O3 149.7(3) 2_756 2_756 ?
N1 Cd1 O3 71.7(3) 2_756 2_756 ?
O8 Cd1 O3 80.2(3) . 2_756 ?
N2 Cd1 O3 85.2(3) . 2_756 ?
O10 Cd2 O14 74.6(3) . . ?
O10 Cd2 N4 80.9(3) . . ?
O14 Cd2 N4 151.4(4) . . ?
O10 Cd2 O6 109.1(3) . 3_455 ?
O14 Cd2 O6 77.9(3) . 3_455 ?
N4 Cd2 O6 96.7(4) . 3_455 ?
O10 Cd2 N3 88.9(3) . . ?
O14 Cd2 N3 107.3(3) . . ?
N4 Cd2 N3 86.6(4) . . ?
O6 Cd2 N3 162.0(4) 3_455 . ?
O10 Cd2 O11 152.0(3) . . ?
O14 Cd2 O11 132.8(3) . . ?
N4 Cd2 O11 71.2(3) . . ?
O6 Cd2 O11 77.3(3) 3_455 . ?
N3 Cd2 O11 87.1(3) . . ?
O14 Cd3 O10 74.3(3) . . ?
O14 Cd3 N6 80.8(3) . . ?
O10 Cd3 N6 152.0(3) . . ?
O14 Cd3 O19 106.6(3) . . ?
O10 Cd3 O19 78.5(3) . . ?
N6 Cd3 O19 96.9(4) . . ?
O14 Cd3 N5 87.9(4) . . ?
O10 Cd3 N5 105.4(3) . . ?
N6 Cd3 N5 86.0(4) . . ?
O19 Cd3 N5 165.5(4) . . ?
O14 Cd3 O15 152.5(3) . . ?
O10 Cd3 O15 132.5(3) . . ?
N6 Cd3 O15 71.7(3) . . ?
O19 Cd3 O15 78.1(3) . . ?
N5 Cd3 O15 89.4(3) . . ?
O22 Cd4 O22 74.7(3) . 2_656 ?
O22 Cd4 N8 145.2(3) . 2_656 ?
O22 Cd4 N8 80.9(3) 2_656 2_656 ?
O22 Cd4 N7 106.1(3) . . ?
O22 Cd4 N7 87.1(3) 2_656 . ?
N8 Cd4 N7 96.9(4) 2_656 . ?
O22 Cd4 O17 77.8(3) . 3_445 ?
O22 Cd4 O17 108.9(3) 2_656 3_445 ?
N8 Cd4 O17 87.2(4) 2_656 3_445 ?
N7 Cd4 O17 164.0(4) . 3_445 ?
O22 Cd4 O23 134.3(3) . 2_656 ?
O22 Cd4 O23 150.9(3) 2_656 2_656 ?
N8 Cd4 O23 72.0(3) 2_656 2_656 ?
N7 Cd4 O23 85.9(3) . 2_656 ?
O17 Cd4 O23 80.7(3) 3_445 2_656 ?
C10 O3 Cd1 110.0(7) . 2_756 ?
C10 O3 H3 112(9) . . ?
Cd1 O3 H3 130(9) 2_756 . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 N1 C9 117.7(10) . . ?
C8 N1 Cd1 128.5(8) . 2_756 ?
C9 N1 Cd1 113.8(8) . 2_756 ?
C7 O2 Cd1 116.0(7) . . ?
C7 O2 Cd1 133.8(7) . 2_756 ?
Cd1 O2 Cd1 104.5(3) . 2_756 ?
C18 O8 Cd1 126.1(8) . . ?
C23 N3 C19 117.8(11) . . ?
C23 N3 Cd2 118.3(9) . . ?
C19 N3 Cd2 122.9(9) . . ?
C17 O6 Cd2 124.1(8) . 3_545 ?
C50 O11 Cd2 111.1(8) . . ?
C50 O11 H11 107(3) . . ?
Cd2 O11 H11 137(3) . . ?
C51 O12 H12 109.5 . . ?
C42 O9 C41 114.8(10) . . ?
C40 N5 C36 114.9(11) . . ?
C40 N5 Cd3 122.3(8) . . ?
C36 N5 Cd3 121.7(9) . . ?
C35 O17 Cd4 125.0(8) . 3 ?
C31 N6 C32 117.7(11) . . ?
C31 N6 Cd3 128.3(9) . . ?
C32 N6 Cd3 113.7(8) . . ?
C33 O15 Cd3 110.9(7) . . ?
C33 O15 H15 107(3) . . ?
Cd3 O15 H15 133(3) . . ?
C26 O13 C24 116.6(10) . . ?
C25 O14 Cd3 132.8(7) . . ?
C25 O14 Cd2 116.0(7) . . ?
Cd3 O14 Cd2 103.8(3) . . ?
C47 O10 Cd2 132.8(7) . . ?
C47 O10 Cd3 116.0(7) . . ?
Cd2 O10 Cd3 102.7(3) . . ?
C52 O19 Cd3 124.6(9) . . ?
O21 C58 H58A 109.5 . . ?
O21 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O21 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C67 O23 Cd4 112.0(7) . 2_656 ?
C67 O23 H23 107(10) . . ?
Cd4 O23 H23 115(10) 2_656 . ?
C64 O22 Cd4 116.9(7) . . ?
C64 O22 Cd4 131.7(8) . 2_656 ?
Cd4 O22 Cd4 102.9(3) . 2_656 ?
C7 C2 C3 124.6(12) . . ?
C7 C2 O1 112.3(10) . . ?
C3 C2 O1 123.0(11) . . ?
N1 C8 C6 128.8(11) . . ?
N1 C8 H8 115.6 . . ?
C6 C8 H8 115.6 . . ?
O2 C7 C2 122.5(11) . . ?
O2 C7 C6 121.7(11) . . ?
C2 C7 C6 115.9(10) . . ?
C48 N4 C49 118.1(11) . . ?
C48 N4 Cd2 127.8(9) . . ?
C49 N4 Cd2 113.7(8) . . ?
O9 C42 C43 125.4(11) . . ?
O9 C42 C47 111.7(9) . . ?
C43 C42 C47 122.8(11) . . ?
N6 C31 C30 129.4(11) . . ?
N6 C31 H31 115.3 . . ?
C30 C31 H31 115.3 . . ?
O13 C26 C27 125.1(11) . . ?
O13 C26 C25 112.5(10) . . ?
C27 C26 C25 122.3(11) . . ?
C57 N7 C53 118.5(10) . . ?
C57 N7 Cd4 118.8(8) . . ?
C53 N7 Cd4 122.2(8) . . ?
O21 C59 C60 124.2(10) . . ?
O21 C59 C64 111.8(10) . . ?
C60 C59 C64 123.9(11) . . ?
C65 N8 C66 118.5(11) . . ?
C65 N8 Cd4 128.4(9) . 2_656 ?
C66 N8 Cd4 113.1(8) . 2_656 ?
C12 N2 C16 118.2(11) . . ?
C12 N2 Cd1 122.3(9) . . ?
C16 N2 Cd1 119.1(8) . . ?
C2 O1 C1 117.6(10) . . ?
C4 C3 C2 118.6(12) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C5 C4 C3 121.3(12) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 121.2(12) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C8 116.1(11) . . ?
C5 C6 C7 118.4(11) . . ?
C8 C6 C7 125.2(10) . . ?
O3 C10 C11 111.5(12) . . ?
O3 C10 C9 109.9(10) . . ?
C11 C10 C9 112.5(12) . . ?
O3 C10 H10 107.6 . . ?
C11 C10 H10 107.6 . . ?
C9 C10 H10 107.6 . . ?
O4 C11 C10 113.2(12) . . ?
O4 C11 H11A 123.4 . . ?
C10 C11 H11A 123.4 . . ?
C11 O4 H4A 109.5 . . ?
N1 C9 C10 108.4(10) . . ?
N1 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
N1 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
O7 C18 O8 126.6(12) . . ?
O7 C18 C21 116.6(11) . . ?
O8 C18 C21 116.8(11) . . ?
C22 C21 C20 118.3(11) . . ?
C22 C21 C18 121.9(11) . . ?
C20 C21 C18 119.5(11) . . ?
C21 C22 C23 118.8(12) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
N3 C23 C22 123.3(13) . . ?
N3 C23 H23A 118.4 . . ?
C22 C23 H23A 118.4 . . ?
N3 C19 C20 123.0(13) . . ?
N3 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C19 C20 C21 118.6(13) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
O11 C50 C49 109.7(12) . . ?
O11 C50 C51 106.2(12) . . ?
C49 C50 C51 114.5(14) . . ?
O11 C50 H50 108.8 . . ?
C49 C50 H50 108.8 . . ?
C51 C50 H50 108.8 . . ?
O12 C51 C50 112.5(15) . . ?
O12 C51 H51 123.8 . . ?
C50 C51 H51 123.8 . . ?
C50 C49 N4 113.5(12) . . ?
C50 C49 H49A 108.9 . . ?
N4 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
N4 C49 H49B 108.9 . . ?
H49A C49 H49B 107.7 . . ?
N4 C48 C46 130.4(12) . . ?
N4 C48 H48 114.8 . . ?
C46 C48 H48 114.8 . . ?
C45 C46 C48 116.9(11) . . ?
C45 C46 C47 119.1(12) . . ?
C48 C46 C47 124.0(11) . . ?
O10 C47 C42 120.7(10) . . ?
O10 C47 C46 124.0(11) . . ?
C42 C47 C46 115.3(10) . . ?
O9 C41 H41A 109.5 . . ?
O9 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O9 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N5 C40 C39 125.0(12) . . ?
N5 C40 H40 117.5 . . ?
C39 C40 H40 117.5 . . ?
C38 C39 C40 118.6(13) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 H39 120.7 . . ?
C39 C38 C37 118.2(12) . . ?
C39 C38 C35 121.5(12) . . ?
C37 C38 C35 120.3(11) . . ?
O17 C35 O18 126.5(12) . . ?
O17 C35 C38 116.2(11) . . ?
O18 C35 C38 117.3(11) . . ?
C36 C37 C38 119.0(12) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
N5 C36 C37 124.3(12) . . ?
N5 C36 H36 117.8 . . ?
C37 C36 H36 117.8 . . ?
N6 C32 C33 113.3(12) . . ?
N6 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
N6 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
O15 C33 C32 107.9(11) . . ?
O15 C33 C34 107.7(11) . . ?
C32 C33 C34 114.4(12) . . ?
O15 C33 H33 108.9 . . ?
C32 C33 H33 108.9 . . ?
C34 C33 H33 108.9 . . ?
O16 C34 C33 113.6(14) . . ?
O16 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
O16 C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 O16 H16 109.5 . . ?
C29 C30 C25 118.2(10) . . ?
C29 C30 C31 116.3(10) . . ?
C25 C30 C31 125.5(10) . . ?
C28 C29 C30 123.0(11) . . ?
C28 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C29 C28 C27 120.1(11) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C26 C27 C28 119.3(11) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
O13 C24 H24A 109.5 . . ?
O13 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O13 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O14 C25 C26 119.8(10) . . ?
O14 C25 C30 123.0(10) . . ?
C26 C25 C30 117.1(10) . . ?
O20 C52 O19 125.1(12) . . ?
O20 C52 C55 116.8(12) . . ?
O19 C52 C55 118.0(11) . . ?
C54 C55 C56 118.8(12) . . ?
C54 C55 C52 122.7(12) . . ?
C56 C55 C52 118.5(12) . . ?
C55 C54 C53 120.2(13) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
N7 C53 C54 121.6(13) . . ?
N7 C53 H53 119.2 . . ?
C54 C53 H53 119.2 . . ?
C59 O21 C58 116.9(10) . . ?
O22 C64 C59 120.2(11) . . ?
O22 C64 C63 124.3(12) . . ?
C59 C64 C63 115.4(11) . . ?
C64 C63 C62 118.5(12) . . ?
C64 C63 C65 125.0(11) . . ?
C62 C63 C65 116.2(11) . . ?
N8 C65 C63 128.4(11) . . ?
N8 C65 H65 115.8 . . ?
C63 C65 H65 115.8 . . ?
O23 C67 C68 109.3(11) . . ?
O23 C67 C66 108.6(10) . . ?
C68 C67 C66 113.7(11) . . ?
O23 C67 H67 108.4 . . ?
C68 C67 H67 108.4 . . ?
C66 C67 H67 108.4 . . ?
O24 C68 C67 113.1(13) . . ?
O24 C68 H68 123.4 . . ?
C67 C68 H68 123.4 . . ?
C68 O24 H24 109.5 . . ?
N8 C66 C67 111.0(11) . . ?
N8 C66 H66A 109.4 . . ?
C67 C66 H66A 109.4 . . ?
N8 C66 H66B 109.4 . . ?
C67 C66 H66B 109.4 . . ?
H66A C66 H66B 108.0 . . ?
C61 C62 C63 122.7(12) . . ?
C61 C62 H62 118.6 . . ?
C63 C62 H62 118.6 . . ?
C62 C61 C60 120.2(12) . . ?
C62 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C61 C60 C59 119.1(12) . . ?
C61 C60 H60 120.4 . . ?
C59 C60 H60 120.4 . . ?
N7 C57 C56 122.4(12) . . ?
N7 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C55 C56 C57 118.4(13) . . ?
C55 C56 H56 120.8 . . ?
C57 C56 H56 120.8 . . ?
C42 C43 C44 119.7(12) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 119.9(11) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 123.2(12) . . ?
C44 C45 H45 118.4 . . ?
C46 C45 H45 118.4 . . ?
N2 C16 C15 122.2(12) . . ?
N2 C16 H16A 118.9 . . ?
C15 C16 H16A 118.9 . . ?
C14 C15 C16 118.9(13) . . ?
C14 C15 H15A 120.5 . . ?
C16 C15 H15A 120.5 . . ?
C13 C14 C15 120.1(12) . . ?
C13 C14 C17 121.0(12) . . ?
C15 C14 C17 118.9(12) . . ?
C14 C13 C12 117.2(13) . . ?
C14 C13 H13 121.4 . . ?
C12 C13 H13 121.4 . . ?
N2 C12 C13 123.3(14) . . ?
N2 C12 H12A 118.4 . . ?
C13 C12 H12A 118.4 . . ?
O5 C17 O6 126.4(11) . . ?
O5 C17 C14 116.8(11) . . ?
O6 C17 C14 116.6(11) . . ?

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
C9 N1 C8 C6 175.8(12) . . . . ?
Cd1 N1 C8 C6 -5.5(19) 2_756 . . . ?
Cd1 O2 C7 C2 36.3(13) . . . . ?
Cd1 O2 C7 C2 -175.1(7) 2_756 . . . ?
Cd1 O2 C7 C6 -143.5(9) . . . . ?
Cd1 O2 C7 C6 5.1(16) 2_756 . . . ?
C3 C2 C7 O2 -179.0(11) . . . . ?
O1 C2 C7 O2 -3.3(15) . . . . ?
C3 C2 C7 C6 0.8(16) . . . . ?
O1 C2 C7 C6 176.5(9) . . . . ?
C41 O9 C42 C43 5.3(18) . . . . ?
C41 O9 C42 C47 -179.9(12) . . . . ?
C32 N6 C31 C30 168.7(14) . . . . ?
Cd3 N6 C31 C30 -5(2) . . . . ?
C24 O13 C26 C27 6.4(18) . . . . ?
C24 O13 C26 C25 -178.1(12) . . . . ?
C7 C2 O1 C1 -177.4(12) . . . . ?
C3 C2 O1 C1 -1.6(17) . . . . ?
C7 C2 C3 C4 -2.5(18) . . . . ?
O1 C2 C3 C4 -177.8(11) . . . . ?
C2 C3 C4 C5 2.5(19) . . . . ?
C3 C4 C5 C6 -1(2) . . . . ?
C4 C5 C6 C8 173.1(12) . . . . ?
C4 C5 C6 C7 -0.9(18) . . . . ?
N1 C8 C6 C5 179.4(13) . . . . ?
N1 C8 C6 C7 -7(2) . . . . ?
O2 C7 C6 C5 -179.3(11) . . . . ?
C2 C7 C6 C5 0.9(15) . . . . ?
O2 C7 C6 C8 7.4(18) . . . . ?
C2 C7 C6 C8 -172.4(11) . . . . ?
Cd1 O3 C10 C11 -162.8(9) 2_756 . . . ?
Cd1 O3 C10 C9 -37.3(11) 2_756 . . . ?
O3 C10 C11 O4 59.3(17) . . . . ?
C9 C10 C11 O4 -64.7(17) . . . . ?
C8 N1 C9 C10 130.1(12) . . . . ?
Cd1 N1 C9 C10 -48.8(12) 2_756 . . . ?
O3 C10 C9 N1 57.3(14) . . . . ?
C11 C10 C9 N1 -177.8(11) . . . . ?
Cd1 O8 C18 O7 -40.5(17) . . . . ?
Cd1 O8 C18 C21 137.8(9) . . . . ?
O7 C18 C21 C22 14.2(17) . . . . ?
O8 C18 C21 C22 -164.3(12) . . . . ?
O7 C18 C21 C20 -171.4(11) . . . . ?
O8 C18 C21 C20 10.1(16) . . . . ?
C20 C21 C22 C23 3(2) . . . . ?
C18 C21 C22 C23 177.6(12) . . . . ?
C19 N3 C23 C22 -1(2) . . . . ?
Cd2 N3 C23 C22 -170.4(11) . . . . ?
C21 C22 C23 N3 -1(2) . . . . ?
C23 N3 C19 C20 2(2) . . . . ?
Cd2 N3 C19 C20 169.9(10) . . . . ?
N3 C19 C20 C21 1(2) . . . . ?
C22 C21 C20 C19 -3.0(19) . . . . ?
C18 C21 C20 C19 -177.7(12) . . . . ?
Cd2 O11 C50 C49 -42.8(15) . . . . ?
Cd2 O11 C50 C51 -167.0(11) . . . . ?
O11 C50 C51 O12 -179.3(17) . . . . ?
C49 C50 C51 O12 59(2) . . . . ?
O11 C50 C49 N4 52.1(19) . . . . ?
C51 C50 C49 N4 171.4(15) . . . . ?
C48 N4 C49 C50 152.1(15) . . . . ?
Cd2 N4 C49 C50 -34.7(18) . . . . ?
C49 N4 C48 C46 170.1(14) . . . . ?
Cd2 N4 C48 C46 -2(2) . . . . ?
N4 C48 C46 C45 -178.1(15) . . . . ?
N4 C48 C46 C47 0(2) . . . . ?
Cd2 O10 C47 C42 -179.4(7) . . . . ?
Cd3 O10 C47 C42 -37.7(13) . . . . ?
Cd2 O10 C47 C46 3.5(18) . . . . ?
Cd3 O10 C47 C46 145.2(9) . . . . ?
O9 C42 C47 O10 5.4(15) . . . . ?
C43 C42 C47 O10 -179.6(11) . . . . ?
O9 C42 C47 C46 -177.3(10) . . . . ?
C43 C42 C47 C46 -2.3(17) . . . . ?
C45 C46 C47 O10 177.4(11) . . . . ?
C48 C46 C47 O10 -1.0(19) . . . . ?
C45 C46 C47 C42 0.2(17) . . . . ?
C48 C46 C47 C42 -178.2(11) . . . . ?
C36 N5 C40 C39 1(2) . . . . ?
Cd3 N5 C40 C39 169.2(11) . . . . ?
N5 C40 C39 C38 0(2) . . . . ?
C40 C39 C38 C37 1(2) . . . . ?
C40 C39 C38 C35 -177.2(12) . . . . ?
Cd4 O17 C35 O18 -37.0(17) 3 . . . ?
Cd4 O17 C35 C38 141.5(8) 3 . . . ?
C39 C38 C35 O17 13.6(17) . . . . ?
C37 C38 C35 O17 -164.7(11) . . . . ?
C39 C38 C35 O18 -167.7(12) . . . . ?
C37 C38 C35 O18 14.0(17) . . . . ?
C39 C38 C37 C36 -2.6(19) . . . . ?
C35 C38 C37 C36 175.8(12) . . . . ?
C40 N5 C36 C37 -3(2) . . . . ?
Cd3 N5 C36 C37 -170.9(10) . . . . ?
C38 C37 C36 N5 4(2) . . . . ?
C31 N6 C32 C33 147.5(14) . . . . ?
Cd3 N6 C32 C33 -38.2(17) . . . . ?
Cd3 O15 C33 C32 -42.2(12) . . . . ?
Cd3 O15 C33 C34 -166.2(11) . . . . ?
N6 C32 C33 O15 54.1(17) . . . . ?
N6 C32 C33 C34 174.0(14) . . . . ?
O15 C33 C34 O16 176.1(17) . . . . ?
C32 C33 C34 O16 56(2) . . . . ?
N6 C31 C30 C29 -177.9(14) . . . . ?
N6 C31 C30 C25 1(2) . . . . ?
C25 C30 C29 C28 -1.7(19) . . . . ?
C31 C30 C29 C28 177.2(13) . . . . ?
C30 C29 C28 C27 1(2) . . . . ?
O13 C26 C27 C28 178.7(12) . . . . ?
C25 C26 C27 C28 3.6(18) . . . . ?
C29 C28 C27 C26 -2(2) . . . . ?
Cd3 O14 C25 C26 178.4(7) . . . . ?
Cd2 O14 C25 C26 -37.2(13) . . . . ?
Cd3 O14 C25 C30 1.6(17) . . . . ?
Cd2 O14 C25 C30 146.1(9) . . . . ?
O13 C26 C25 O14 3.6(15) . . . . ?
C27 C26 C25 O14 179.2(11) . . . . ?
O13 C26 C25 C30 -179.4(10) . . . . ?
C27 C26 C25 C30 -3.9(16) . . . . ?
C29 C30 C25 O14 179.6(11) . . . . ?
C31 C30 C25 O14 0.8(18) . . . . ?
C29 C30 C25 C26 2.8(16) . . . . ?
C31 C30 C25 C26 -176.0(11) . . . . ?
Cd3 O19 C52 O20 40.9(17) . . . . ?
Cd3 O19 C52 C55 -135.6(9) . . . . ?
O20 C52 C55 C54 171.2(13) . . . . ?
O19 C52 C55 C54 -12.0(18) . . . . ?
O20 C52 C55 C56 -10.9(18) . . . . ?
O19 C52 C55 C56 165.9(12) . . . . ?
C56 C55 C54 C53 -1(2) . . . . ?
C52 C55 C54 C53 177.1(12) . . . . ?
C57 N7 C53 C54 -2(2) . . . . ?
Cd4 N7 C53 C54 -174.3(10) . . . . ?
C55 C54 C53 N7 1(2) . . . . ?
C60 C59 O21 C58 -1.7(16) . . . . ?
C64 C59 O21 C58 -178.5(12) . . . . ?
Cd4 O22 C64 C59 38.9(13) . . . . ?
Cd4 O22 C64 C59 -179.0(7) 2_656 . . . ?
Cd4 O22 C64 C63 -141.7(10) . . . . ?
Cd4 O22 C64 C63 0.4(17) 2_656 . . . ?
O21 C59 C64 O22 -4.2(14) . . . . ?
C60 C59 C64 O22 178.9(10) . . . . ?
O21 C59 C64 C63 176.3(10) . . . . ?
C60 C59 C64 C63 -0.6(16) . . . . ?
O22 C64 C63 C62 -177.2(11) . . . . ?
C59 C64 C63 C62 2.2(16) . . . . ?
O22 C64 C63 C65 9.4(19) . . . . ?
C59 C64 C63 C65 -171.2(11) . . . . ?
C66 N8 C65 C63 174.0(12) . . . . ?
Cd4 N8 C65 C63 -5.4(19) 2_656 . . . ?
C64 C63 C65 N8 -7(2) . . . . ?
C62 C63 C65 N8 179.7(12) . . . . ?
Cd4 O23 C67 C68 -158.2(9) 2_656 . . . ?
Cd4 O23 C67 C66 -33.7(11) 2_656 . . . ?
O23 C67 C68 O24 -175.0(12) . . . . ?
C66 C67 C68 O24 63.5(17) . . . . ?
C65 N8 C66 C67 132.9(12) . . . . ?
Cd4 N8 C66 C67 -47.6(12) 2_656 . . . ?
O23 C67 C66 N8 53.9(14) . . . . ?
C68 C67 C66 N8 175.9(11) . . . . ?
C64 C63 C62 C61 -2.2(19) . . . . ?
C65 C63 C62 C61 171.7(12) . . . . ?
C63 C62 C61 C60 0(2) . . . . ?
C62 C61 C60 C59 1.3(19) . . . . ?
O21 C59 C60 C61 -177.7(11) . . . . ?
C64 C59 C60 C61 -1.2(17) . . . . ?
C53 N7 C57 C56 2(2) . . . . ?
Cd4 N7 C57 C56 174.7(11) . . . . ?
C54 C55 C56 C57 1(2) . . . . ?
C52 C55 C56 C57 -177.0(12) . . . . ?
N7 C57 C56 C55 -2(2) . . . . ?
O9 C42 C43 C44 177.5(12) . . . . ?
C47 C42 C43 C44 3.2(19) . . . . ?
C42 C43 C44 C45 -2(2) . . . . ?
C43 C44 C45 C46 0(2) . . . . ?
C48 C46 C45 C44 179.6(13) . . . . ?
C47 C46 C45 C44 1(2) . . . . ?
C12 N2 C16 C15 1(2) . . . . ?
Cd1 N2 C16 C15 174.6(11) . . . . ?
N2 C16 C15 C14 -1(2) . . . . ?
C16 C15 C14 C13 2(2) . . . . ?
C16 C15 C14 C17 -177.7(12) . . . . ?
C15 C14 C13 C12 -2(2) . . . . ?
C17 C14 C13 C12 177.5(12) . . . . ?
C16 N2 C12 C13 -1(2) . . . . ?
Cd1 N2 C12 C13 -174.5(10) . . . . ?
C14 C13 C12 N2 2(2) . . . . ?
Cd2 O6 C17 O5 36.9(16) 3_545 . . . ?
Cd2 O6 C17 C14 -137.2(8) 3_545 . . . ?
C13 C14 C17 O5 173.7(12) . . . . ?
C15 C14 C17 O5 -7.1(17) . . . . ?
C13 C14 C17 O6 -11.6(17) . . . . ?
C15 C14 C17 O6 167.6(12) . . . . ?

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
O23 H23 O18 0.83(3) 1.95(10) 2.653(12) 142(15) 4_646
O3 H3 O7 0.83(3) 2.28(12) 2.748(12) 116(11) 2_756
C12 H12A O2 0.93 2.65 3.225(16) 121.0 2_756
C16 H16A O3 0.93 2.41 3.129(14) 133.6 2_756
C56 H56 O12 0.93 2.54 3.36(2) 147.5 1_556
C57 H57 O23 0.93 2.41 3.127(14) 133.5 2_656
C53 H53 O22 0.93 2.66 3.223(15) 120.0 2_656
C24 H24C O24 0.96 2.49 3.37(2) 152.0 3
C36 H36 O15 0.93 2.66 3.334(16) 130.4 .
C23 H23A O11 0.93 2.47 3.190(16) 134.0 .
C22 H22 O4 0.93 2.56 3.428(18) 155.8 1_554
C58 H58C O12 0.96 2.38 3.33(2) 173.1 2_656
C1 H1C O16 0.96 2.65 3.43(2) 139.7 4_646
C1 H1A O3 0.96 2.62 3.156(19) 115.9 2_756

_refine_diff_density_max         2.930
_refine_diff_density_min         -1.588
_refine_diff_density_rms         0.162

_shelxl_version_number           2014-3


