# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1970538'
loop_
_audit_author_name
_audit_author_address
'li hanning'
;DLUT
China
;
_audit_update_record             
;
2020-12-25 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H57 Cd3 N7 O15'
_chemical_formula_weight         1669.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   37.221(2)
_cell_length_b                   26.9129(16)
_cell_length_c                   22.3987(14)
_cell_angle_alpha                90
_cell_angle_beta                 111.1300(10)
_cell_angle_gamma                90
_cell_volume                     20929(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_F_000             6704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.654
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  sadabs
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59446
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.235
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             17978
_reflns_number_gt                12533
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0762P)²+22.2921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17978
_refine_ls_number_parameters     905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1560
_refine_ls_wR_factor_gt          0.1484
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_restrained_S_all      1.145
_refine_ls_shift/su_max          0.003
_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 0.08768(2) 0.65051(2) 1.18684(2) 0.03833(12) Uani 1 1 d . . . . .
Cd2 Cd 0.05295(2) 0.24338(2) 0.78135(2) 0.03390(11) Uani 1 1 d . . . . .
Cd3 Cd 0.25856(2) 0.15652(2) 1.32121(2) 0.04763(13) Uani 1 1 d . . . . .
C71 C -0.05247(13) 1.05592(17) 0.7348(2) 0.0403(12) Uani 1 1 d . . . . .
O6 O -0.00038(9) 0.24785(11) 0.81554(15) 0.0356(8) Uani 1 1 d . . . . .
O4 O 0.10453(9) 0.22851(12) 0.88660(15) 0.0419(8) Uani 1 1 d . . . . .
O5 O 0.08726(9) 0.30364(12) 0.84805(16) 0.0441(9) Uani 1 1 d . . . . .
C49 C -0.02957(16) 0.74591(18) 0.8722(3) 0.0466(14) Uani 1 1 d . . . . .
H49 H -0.037375 0.713691 0.879920 0.056 Uiso 1 1 calc R U . . .
N5 N 0.09270(11) 0.35106(13) 1.08309(19) 0.0390(10) Uani 1 1 d . . . . .
O11 O 0.30967(12) 0.14093(15) 1.2894(2) 0.0740(13) Uani 1 1 d . . . . .
C12 C 0.16752(13) 0.25309(17) 1.1437(2) 0.0370(12) Uani 1 1 d . . . . .
H12 H 0.181197 0.230460 1.127205 0.044 Uiso 1 1 calc R U . . .
C23 C 0.14405(12) 0.29574(16) 0.9396(2) 0.0319(11) Uani 1 1 d . . . . .
N6 N 0.24085(11) 0.35643(14) 1.0851(2) 0.0426(11) Uani 1 1 d . . . . .
C21 C -0.00681(13) 0.29046(17) 0.8344(2) 0.0319(11) Uani 1 1 d . . . . .
O8 O 0.22420(11) 0.19459(14) 1.22914(19) 0.0587(10) Uani 1 1 d . . . . .
C15 C 0.06781(13) 0.33607(17) 1.0214(2) 0.0353(11) Uani 1 1 d . . . . .
O3 O 0.10235(12) 0.61913(13) 1.28696(17) 0.0637(12) Uani 1 1 d . . . . .
H3A H 0.102898 0.642555 1.312696 0.096 Uiso 1 1 d R U . . .
H3B H 0.124318 0.605225 1.298586 0.096 Uiso 1 1 d R U . . .
C41 C 0.24415(16) 0.4226(2) 1.1591(3) 0.0553(15) Uani 1 1 d . . . . .
H41 H 0.244541 0.398264 1.190086 0.066 Uiso 1 1 calc R U . . .
C8 C 0.12026(13) 0.31794(16) 1.1248(2) 0.0358(12) Uani 1 1 d . . . . .
N1 N 0.06901(12) 0.68911(14) 1.08848(19) 0.0422(10) Uani 1 1 d . . . . .
C20 C 0.06090(13) 0.28576(17) 1.0062(2) 0.0346(11) Uani 1 1 d . . . . .
H20 H 0.072597 0.261169 1.037639 0.042 Uiso 1 1 calc R U . . .
C28 C 0.14414(14) 0.34446(17) 0.9597(2) 0.0371(12) Uani 1 1 d . . . . .
H28 H 0.122145 0.364676 0.939771 0.045 Uiso 1 1 calc R U . . .
C18 C 0.01812(12) 0.30661(17) 0.8992(2) 0.0325(11) Uani 1 1 d . . . . .
C5 C 0.09336(14) 0.40193(17) 1.1026(2) 0.0388(12) Uani 1 1 d . . . . .
N2 N -0.06517(14) 0.84485(15) 0.7522(2) 0.0563(13) Uani 1 1 d . . . . .
C16 C 0.04913(13) 0.37117(17) 0.9744(2) 0.0394(12) Uani 1 1 d . . . . .
H16 H 0.053827 0.405534 0.983614 0.047 Uiso 1 1 calc R U . . .
C25 C 0.20954(13) 0.28808(17) 1.0153(2) 0.0377(12) Uani 1 1 d . . . . .
H25 H 0.232099 0.268429 1.033169 0.045 Uiso 1 1 calc R U . . .
C29 C 0.27153(13) 0.32675(17) 1.1259(2) 0.0377(12) Uani 1 1 d . . . . .
C67 C -0.05770(15) 0.96987(18) 0.6882(3) 0.0460(13) Uani 1 1 d . . . . .
H67 H -0.057388 0.984232 0.649611 0.055 Uiso 1 1 calc R U . . .
C43 C 0.04994(16) 0.66425(19) 1.0349(3) 0.0472(13) Uani 1 1 d . . . . .
H43 H 0.050045 0.628965 1.036138 0.057 Uiso 1 1 calc R U . . .
C24 C 0.17750(14) 0.26835(17) 0.9681(2) 0.0377(12) Uani 1 1 d . . . . .
H24 H 0.178404 0.235005 0.954847 0.045 Uiso 1 1 calc R U . . .
C51 C -0.04154(15) 0.81840(18) 0.8062(3) 0.0469(13) Uani 1 1 d . . . . .
C36 C 0.24225(13) 0.40847(18) 1.0987(3) 0.0463(14) Uani 1 1 d . . . . .
C22 C 0.11024(13) 0.27419(18) 0.8895(2) 0.0370(12) Uani 1 1 d . . . . .
C34 C 0.30958(14) 0.34280(17) 1.1390(2) 0.0408(12) Uani 1 1 d . . . . .
H34 H 0.314464 0.372104 1.119477 0.049 Uiso 1 1 calc R U . . .
C46 C 0.04878(16) 0.76456(19) 1.0291(3) 0.0510(14) Uani 1 1 d . . . . .
H46 H 0.049383 0.799848 1.028762 0.061 Uiso 1 1 calc R U . . .
C19 C 0.03703(12) 0.27169(17) 0.9453(2) 0.0343(11) Uani 1 1 d . . . . .
H19 H 0.033523 0.237361 0.934994 0.041 Uiso 1 1 calc R U . . .
C14 C 0.20395(15) 0.21900(19) 1.2520(3) 0.0426(13) Uani 1 1 d . . . . .
C26 C 0.20904(13) 0.33594(17) 1.0367(2) 0.0357(11) Uani 1 1 d . . . . .
C6 C 0.12707(14) 0.42875(18) 1.1213(2) 0.0445(13) Uani 1 1 d . . . . .
H6 H 0.150374 0.413058 1.123451 0.053 Uiso 1 1 calc R U . . .
C11 C 0.17444(14) 0.25350(18) 1.2086(2) 0.0405(12) Uani 1 1 d . . . . .
C53 C 0.01570(16) 0.8120(2) 0.9006(3) 0.0553(15) Uani 1 1 d . . . . .
H53 H 0.039050 0.826261 0.928440 0.066 Uiso 1 1 calc R U . . .
C45 C 0.02816(14) 0.73853(19) 0.9731(3) 0.0426(12) Uani 1 1 d . . . . .
C65 C -0.06175(15) 0.89744(18) 0.7479(3) 0.0488(14) Uani 1 1 d . . . . .
C44 C 0.02992(15) 0.68780(18) 0.9772(2) 0.0435(13) Uani 1 1 d . . . . .
H44 H 0.017270 0.668414 0.940117 0.052 Uiso 1 1 calc R U . . .
C27 C 0.17545(13) 0.36431(17) 1.0081(2) 0.0376(12) Uani 1 1 d . . . . .
H27 H 0.174289 0.397362 1.022190 0.045 Uiso 1 1 calc R U . . .
C13 C 0.14074(13) 0.28538(16) 1.1020(2) 0.0349(11) Uani 1 1 d . . . . .
H13 H 0.136653 0.284848 1.057594 0.042 Uiso 1 1 calc R U . . .
C68 C -0.05457(15) 1.00055(18) 0.7402(3) 0.0446(13) Uani 1 1 d . . . . .
C52 C -0.00669(17) 0.8375(2) 0.8473(3) 0.0597(17) Uani 1 1 d . . . . .
H52 H 0.001756 0.868945 0.838200 0.072 Uiso 1 1 calc R U . . .
C69 C -0.05480(17) 0.97826(19) 0.7972(3) 0.0540(15) Uani 1 1 d . . . . .
H69 H -0.052383 0.998376 0.833279 0.065 Uiso 1 1 calc R U . . .
C17 C 0.02404(13) 0.35675(17) 0.9150(2) 0.0395(12) Uani 1 1 d . . . . .
H17 H 0.010631 0.381243 0.884634 0.047 Uiso 1 1 calc R U . . .
C50 C -0.05244(15) 0.77192(19) 0.8198(2) 0.0467(13) Uani 1 1 d . . . . .
H50 H -0.076054 0.757878 0.792412 0.056 Uiso 1 1 calc R U . . .
O9 O 0.20814(12) 0.21634(16) 1.3096(2) 0.0674(12) Uani 1 1 d . . . . .
C4 C 0.06009(15) 0.42501(19) 1.1013(3) 0.0497(14) Uani 1 1 d . . . . .
H4 H 0.036721 0.406746 1.089629 0.060 Uiso 1 1 calc R U . . .
C55 C -0.07457(17) 0.7791(2) 0.6728(3) 0.0555(15) Uani 1 1 d . . . . .
H55 H -0.049074 0.767738 0.695225 0.067 Uiso 1 1 calc R U . . .
C66 C -0.06120(16) 0.91937(19) 0.6920(3) 0.0484(14) Uani 1 1 d . . . . .
H66 H -0.063279 0.899161 0.656123 0.058 Uiso 1 1 calc R U . . .
C54 C -0.08850(16) 0.8189(2) 0.6960(3) 0.0517(15) Uani 1 1 d . . . . .
C56 C -0.09718(18) 0.7553(2) 0.6172(3) 0.0615(16) Uani 1 1 d . . . . .
H56 H -0.086793 0.728073 0.601736 0.074 Uiso 1 1 calc R U . . .
C47 C 0.06813(16) 0.73905(19) 1.0843(3) 0.0534(15) Uani 1 1 d . . . . .
H47 H 0.081668 0.757623 1.121771 0.064 Uiso 1 1 calc R U . . .
C48 C 0.00464(15) 0.76532(18) 0.9143(2) 0.0433(13) Uani 1 1 d . . . . .
C72 C -0.06611(16) 1.07938(19) 0.6766(3) 0.0510(14) Uani 1 1 d . . . . .
H72 H -0.076888 1.060612 0.638331 0.061 Uiso 1 1 calc R U . . .
C10 C 0.15392(15) 0.28665(19) 1.2312(3) 0.0481(14) Uani 1 1 d . . . . .
H10 H 0.158325 0.287484 1.275689 0.058 Uiso 1 1 calc R U . . .
C9 C 0.12702(15) 0.3188(2) 1.1902(2) 0.0469(13) Uani 1 1 d . . . . .
H9 H 0.113234 0.341238 1.206655 0.056 Uiso 1 1 calc R U . . .
C60 C -0.15820(17) 0.7468(2) 0.5219(3) 0.0605(16) Uani 1 1 d . . . . .
C70 C -0.05850(17) 0.9275(2) 0.8007(3) 0.0568(16) Uani 1 1 d . . . . .
H70 H -0.058858 0.912856 0.839041 0.068 Uiso 1 1 calc R U . . .
C37 C 0.24152(17) 0.44346(19) 1.0532(3) 0.0581(16) Uani 1 1 d . . . . .
H37 H 0.240558 0.433449 1.011972 0.070 Uiso 1 1 calc R U . . .
C57 C -0.13488(17) 0.7705(2) 0.5832(3) 0.0561(15) Uani 1 1 d . . . . .
C75 C -0.03693(17) 1.08575(19) 0.7895(3) 0.0565(15) Uani 1 1 d . . . . .
H75 H -0.026450 1.071021 0.830751 0.068 Uiso 1 1 calc R U . . .
C58 C -0.14893(18) 0.8097(3) 0.6095(3) 0.076(2) Uani 1 1 d . . . . .
H58 H -0.174972 0.819717 0.589102 0.091 Uiso 1 1 calc R U . . .
C59 C -0.1264(2) 0.8339(2) 0.6635(3) 0.077(2) Uani 1 1 d . . . . .
H59 H -0.136684 0.861190 0.679038 0.092 Uiso 1 1 calc R U . . .
N3 N -0.05043(11) 1.15954(14) 0.72589(19) 0.0384(10) Uani 1 1 d . . . . .
C74 C -0.03707(17) 1.13626(19) 0.7828(3) 0.0520(15) Uani 1 1 d . . . . .
H74 H -0.027165 1.155973 0.820340 0.062 Uiso 1 1 calc R U . . .
C73 C -0.06407(16) 1.13035(19) 0.6740(3) 0.0500(14) Uani 1 1 d . . . . .
H73 H -0.072845 1.145767 0.633120 0.060 Uiso 1 1 calc R U . . .
N4 N -0.20271(14) 0.70117(18) 0.4074(2) 0.0598(13) Uani 1 1 d . . . . .
C62 C -0.1656(2) 0.6987(3) 0.4301(4) 0.062(2) Uani 0.75 1 d . . P . .
H62 H -0.153423 0.681198 0.405675 0.074 Uiso 0.75 1 calc R U P . .
C61 C -0.1427(2) 0.7190(3) 0.4859(4) 0.068(3) Uani 0.75 1 d . . P . .
H61 H -0.115656 0.714018 0.500324 0.082 Uiso 0.75 1 calc R U P . .
C64 C -0.1975(2) 0.7518(4) 0.4939(5) 0.105(4) Uani 0.75 1 d . . P . .
H64 H -0.210713 0.772227 0.513902 0.126 Uiso 0.75 1 calc R U P . .
C63 C -0.2176(2) 0.7286(4) 0.4395(5) 0.097(4) Uani 0.75 1 d . . P . .
H63 H -0.244749 0.732613 0.423199 0.117 Uiso 0.75 1 calc R U P . .
C1 C 0.09316(16) 0.55604(18) 1.1497(2) 0.0423(13) Uani 1 1 d . . . . .
C2 C 0.09409(14) 0.50174(17) 1.1344(2) 0.0386(12) Uani 1 1 d . . . . .
O19 O 0.12396(10) 0.58108(12) 1.16585(19) 0.0533(10) Uani 1 1 d . . . . .
O18 O 0.06161(10) 0.57523(12) 1.14597(18) 0.0490(9) Uani 1 1 d . . . . .
C7 C 0.12717(14) 0.47845(18) 1.1369(2) 0.0415(12) Uani 1 1 d . . . . .
H7 H 0.150603 0.496646 1.149631 0.050 Uiso 1 1 calc R U . . .
C3 C 0.06066(15) 0.47408(18) 1.1169(3) 0.0478(14) Uani 1 1 d . . . . .
H3 H 0.037478 0.489588 1.115693 0.057 Uiso 1 1 calc R U . . .
C39 C 0.24460(15) 0.5084(2) 1.1293(3) 0.0532(15) Uani 1 1 d . . . . .
C42 C 0.24625(17) 0.5617(2) 1.1470(4) 0.0591(17) Uani 1 1 d . . . . .
O20A O 0.24250(17) 0.59417(16) 1.1059(3) 0.0999(18) Uani 1 1 d . . . . .
O21A O 0.25123(16) 0.57418(16) 1.2015(2) 0.0889(16) Uani 1 1 d . . . . .
C40 C 0.24548(17) 0.4733(2) 1.1739(3) 0.0622(17) Uani 1 1 d . . . . .
H40 H 0.247015 0.483435 1.215338 0.075 Uiso 1 1 calc R U . . .
C38 C 0.24219(18) 0.4933(2) 1.0685(3) 0.0623(17) Uani 1 1 d . . . . .
H38 H 0.240998 0.517639 1.037132 0.075 Uiso 1 1 calc R U . . .
C31 C 0.29550(14) 0.25648(18) 1.1950(3) 0.0460(14) Uani 1 1 d . . . . .
H31 H 0.290655 0.226731 1.213677 0.055 Uiso 1 1 calc R U . . .
O12 O 0.40024(9) 0.25892(13) 1.26405(17) 0.0471(9) Uani 1 1 d . . . . .
O17 O 0.36038(10) 0.20111(13) 1.2712(2) 0.0591(11) Uani 1 1 d . . . . .
C32 C 0.33333(13) 0.27184(17) 1.2082(2) 0.0354(11) Uani 1 1 d . . . . .
C33 C 0.33959(13) 0.31574(17) 1.1801(2) 0.0392(12) Uani 1 1 d . . . . .
H33 H 0.365218 0.327123 1.189628 0.047 Uiso 1 1 calc R U . . .
C30 C 0.26513(14) 0.28387(19) 1.1554(2) 0.0451(13) Uani 1 1 d . . . . .
H30 H 0.239495 0.273434 1.147934 0.054 Uiso 1 1 calc R U . . .
C35 C 0.36741(15) 0.24234(18) 1.2502(2) 0.0396(12) Uani 1 1 d . . . . .
O7 O -0.03347(8) 0.31739(11) 0.79893(15) 0.0356(8) Uani 1 1 d . . . . .
N7 N 0.2405(3) 0.6161(4) 0.3860(5) 0.161(4) Uiso 1 1 d . . . . .
O20 O 0.1741(4) 0.5857(5) 0.3388(6) 0.248(5) Uiso 1 1 d . . . . .
C101 C 0.2034(4) 0.6200(5) 0.3679(6) 0.172(5) Uiso 1 1 d . . . . .
H101 H 0.194637 0.651652 0.375654 0.206 Uiso 1 1 calc R U . . .
C102 C 0.2683(4) 0.6494(4) 0.4197(6) 0.162(5) Uiso 1 1 d . . . . .
H10A H 0.283449 0.659313 0.393778 0.243 Uiso 1 1 calc R U . . .
H10B H 0.285339 0.633832 0.459399 0.243 Uiso 1 1 calc R U . . .
H10C H 0.256105 0.678725 0.429976 0.243 Uiso 1 1 calc R U . . .
C103 C 0.2499(5) 0.5649(7) 0.3673(9) 0.258(8) Uiso 1 1 d . . . . .
H10D H 0.226232 0.545234 0.350318 0.387 Uiso 1 1 calc R U . . .
H10E H 0.268096 0.548292 0.405067 0.387 Uiso 1 1 calc R U . . .
H10F H 0.261482 0.568159 0.334547 0.387 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
Cd1 O3 2.271(4) . ?
Cd1 O17 2.273(3) 4_557 ?
Cd1 O18 2.290(3) . ?
Cd1 N1 2.305(4) . ?
Cd1 O7 2.320(3) 5_567 ?
Cd1 O19 2.448(3) . ?
Cd2 N3 2.262(4) 2_546 ?
Cd2 O5 2.262(3) . ?
Cd2 O12 2.313(4) 7_557 ?
Cd2 O6 2.343(3) 2_556 ?
Cd2 O6 2.375(3) . ?
Cd2 O4 2.478(3) . ?
Cd2 O7 2.605(3) 2_556 ?
Cd3 O8 2.244(4) . ?
Cd3 O21A 2.273(4) 4_547 ?
Cd3 N4 2.290(5) 3_546 ?
Cd3 O11 2.298(4) . ?
Cd3 O20A 2.352(4) 4_547 ?
Cd3 O9 2.414(4) . ?
Cd3 C42 2.672(6) 4_547 ?
C71 C72 1.370(7) . ?
C71 C75 1.404(7) . ?
C71 C68 1.500(7) . ?
O6 C21 1.274(5) . ?
O4 C22 1.245(6) . ?
O5 C22 1.284(6) . ?
C49 C50 1.368(7) . ?
C49 C48 1.385(7) . ?
C49 H49 0.9500 . ?
N5 C15 1.416(6) . ?
N5 C8 1.424(6) . ?
N5 C5 1.434(6) . ?
C12 C11 1.381(7) . ?
C12 C13 1.397(6) . ?
C12 H12 0.9500 . ?
C23 C24 1.389(6) . ?
C23 C28 1.386(6) . ?
C23 C22 1.471(6) . ?
N6 C26 1.399(6) . ?
N6 C29 1.424(6) . ?
N6 C36 1.430(6) . ?
C21 O7 1.254(5) . ?
C21 C18 1.477(6) . ?
O8 C14 1.241(6) . ?
C15 C20 1.397(6) . ?
C15 C16 1.399(6) . ?
O3 H3A 0.8497 . ?
O3 H3B 0.8503 . ?
C41 C36 1.382(8) . ?
C41 C40 1.402(8) . ?
C41 H41 0.9500 . ?
C8 C13 1.376(6) . ?
C8 C9 1.393(7) . ?
N1 C43 1.334(6) . ?
N1 C47 1.347(6) . ?
C20 C19 1.385(6) . ?
C20 H20 0.9500 . ?
C28 C27 1.381(6) . ?
C28 H28 0.9500 . ?
C18 C19 1.387(6) . ?
C18 C17 1.393(6) . ?
C5 C4 1.377(7) . ?
C5 C6 1.376(7) . ?
N2 C51 1.406(6) . ?
N2 C54 1.428(7) . ?
N2 C65 1.428(6) . ?
C16 C17 1.377(6) . ?
C16 H16 0.9500 . ?
C25 C26 1.376(6) . ?
C25 C24 1.383(6) . ?
C25 H25 0.9500 . ?
C29 C30 1.392(7) . ?
C29 C34 1.407(7) . ?
C67 C66 1.371(7) . ?
C67 C68 1.399(7) . ?
C67 H67 0.9500 . ?
C43 C44 1.389(7) . ?
C43 H43 0.9500 . ?
C24 H24 0.9500 . ?
C51 C50 1.382(7) . ?
C51 C52 1.390(7) . ?
C36 C37 1.380(8) . ?
C34 C33 1.373(6) . ?
C34 H34 0.9500 . ?
C46 C47 1.371(7) . ?
C46 C45 1.399(7) . ?
C46 H46 0.9500 . ?
C19 H19 0.9500 . ?
C14 O9 1.244(6) . ?
C14 C11 1.498(7) . ?
C26 C27 1.407(6) . ?
C6 C7 1.382(7) . ?
C6 H6 0.9500 . ?
C11 C10 1.384(7) . ?
C53 C52 1.369(8) . ?
C53 C48 1.389(7) . ?
C53 H53 0.9500 . ?
C45 C44 1.368(7) . ?
C45 C48 1.480(7) . ?
C65 C66 1.390(7) . ?
C65 C70 1.403(8) . ?
C44 H44 0.9500 . ?
C27 H27 0.9500 . ?
C13 H13 0.9500 . ?
C68 C69 1.413(7) . ?
C52 H52 0.9500 . ?
C69 C70 1.377(7) . ?
C69 H69 0.9500 . ?
C17 H17 0.9500 . ?
C50 H50 0.9500 . ?
C4 C3 1.364(7) . ?
C4 H4 0.9500 . ?
C55 C54 1.370(8) . ?
C55 C56 1.384(8) . ?
C55 H55 0.9500 . ?
C66 H66 0.9500 . ?
C54 C59 1.396(8) . ?
C56 C57 1.395(8) . ?
C56 H56 0.9500 . ?
C47 H47 0.9500 . ?
C72 C73 1.376(7) . ?
C72 H72 0.9500 . ?
C10 C9 1.389(7) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C60 C64 1.375(10) . ?
C60 C61 1.371(9) . ?
C60 C57 1.479(8) . ?
C70 H70 0.9500 . ?
C37 C38 1.383(7) . ?
C37 H37 0.9500 . ?
C57 C58 1.397(9) . ?
C75 C74 1.368(7) . ?
C75 H75 0.9500 . ?
C58 C59 1.363(9) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
N3 C73 1.341(6) . ?
N3 C74 1.344(7) . ?
C74 H74 0.9500 . ?
C73 H73 0.9500 . ?
N4 C63 1.285(9) . ?
N4 C62 1.292(8) . ?
C62 C61 1.348(10) . ?
C62 H62 0.9500 . ?
C61 H61 0.9500 . ?
C64 C63 1.334(11) . ?
C64 H64 0.9500 . ?
C63 H63 0.9500 . ?
C1 O18 1.258(6) . ?
C1 O19 1.265(6) . ?
C1 C2 1.504(7) . ?
C2 C7 1.365(7) . ?
C2 C3 1.380(7) . ?
C7 H7 0.9500 . ?
C3 H3 0.9500 . ?
C39 C40 1.365(8) . ?
C39 C38 1.392(8) . ?
C39 C42 1.485(7) . ?
C42 O21A 1.215(7) . ?
C42 O20A 1.240(8) . ?
C40 H40 0.9500 . ?
C38 H38 0.9500 . ?
C31 C30 1.374(7) . ?
C31 C32 1.393(7) . ?
C31 H31 0.9500 . ?
O12 C35 1.231(6) . ?
O17 C35 1.268(6) . ?
C32 C33 1.398(7) . ?
C32 C35 1.505(6) . ?
C33 H33 0.9500 . ?
C30 H30 0.9500 . ?
N7 C101 1.295(14) . ?
N7 C102 1.372(13) . ?
N7 C103 1.516(17) . ?
O20 C101 1.400(15) . ?
C101 H101 0.9500 . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O17 87.04(15) . 4_557 ?
O3 Cd1 O18 88.97(14) . . ?
O17 Cd1 O18 150.49(13) 4_557 . ?
O3 Cd1 N1 173.63(14) . . ?
O17 Cd1 N1 92.52(15) 4_557 . ?
O18 Cd1 N1 94.50(13) . . ?
O3 Cd1 O7 85.08(13) . 5_567 ?
O17 Cd1 O7 111.84(12) 4_557 5_567 ?
O18 Cd1 O7 96.90(12) . 5_567 ?
N1 Cd1 O7 89.20(13) . 5_567 ?
O3 Cd1 O19 87.30(13) . . ?
O17 Cd1 O19 95.23(13) 4_557 . ?
O18 Cd1 O19 55.36(12) . . ?
N1 Cd1 O19 99.07(14) . . ?
O7 Cd1 O19 151.38(11) 5_567 . ?
N3 Cd2 O5 139.60(12) 2_546 . ?
N3 Cd2 O12 87.72(14) 2_546 7_557 ?
O5 Cd2 O12 88.52(13) . 7_557 ?
N3 Cd2 O6 89.17(12) 2_546 2_556 ?
O5 Cd2 O6 131.22(11) . 2_556 ?
O12 Cd2 O6 95.97(12) 7_557 2_556 ?
N3 Cd2 O6 93.19(13) 2_546 . ?
O5 Cd2 O6 95.12(12) . . ?
O12 Cd2 O6 173.18(11) 7_557 . ?
O6 Cd2 O6 77.30(12) 2_556 . ?
N3 Cd2 O4 84.55(12) 2_546 . ?
O5 Cd2 O4 55.12(11) . . ?
O12 Cd2 O4 88.05(12) 7_557 . ?
O6 Cd2 O4 172.42(11) 2_556 . ?
O6 Cd2 O4 98.77(11) . . ?
N3 Cd2 O7 135.99(12) 2_546 2_556 ?
O5 Cd2 O7 81.84(10) . 2_556 ?
O12 Cd2 O7 77.49(11) 7_557 2_556 ?
O6 Cd2 O7 52.39(10) 2_556 2_556 ?
O6 Cd2 O7 97.29(10) . 2_556 ?
O4 Cd2 O7 135.04(10) . 2_556 ?
O8 Cd3 O21A 104.29(17) . 4_547 ?
O8 Cd3 N4 120.81(16) . 3_546 ?
O21A Cd3 N4 134.57(18) 4_547 3_546 ?
O8 Cd3 O11 93.43(16) . . ?
O21A Cd3 O11 80.58(18) 4_547 . ?
N4 Cd3 O11 90.99(18) 3_546 . ?
O8 Cd3 O20A 144.80(18) . 4_547 ?
O21A Cd3 O20A 54.47(17) 4_547 4_547 ?
N4 Cd3 O20A 87.24(18) 3_546 4_547 ?
O11 Cd3 O20A 107.95(18) . 4_547 ?
O8 Cd3 O9 55.45(15) . . ?
O21A Cd3 O9 124.77(18) 4_547 . ?
N4 Cd3 O9 88.27(17) 3_546 . ?
O11 Cd3 O9 141.85(15) . . ?
O20A Cd3 O9 110.11(18) 4_547 . ?
O8 Cd3 C42 127.59(18) . 4_547 ?
O21A Cd3 C42 26.92(18) 4_547 4_547 ?
N4 Cd3 C42 111.02(19) 3_546 4_547 ?
O11 Cd3 C42 92.92(18) . 4_547 ?
O20A Cd3 C42 27.65(18) 4_547 4_547 ?
O9 Cd3 C42 122.77(17) . 4_547 ?
C72 C71 C75 117.5(5) . . ?
C72 C71 C68 121.6(5) . . ?
C75 C71 C68 120.9(5) . . ?
C21 O6 Cd2 99.2(3) . 2_556 ?
C21 O6 Cd2 115.6(3) . . ?
Cd2 O6 Cd2 102.40(12) 2_556 . ?
C22 O4 Cd2 87.1(3) . . ?
C22 O5 Cd2 96.0(3) . . ?
C50 C49 C48 121.7(5) . . ?
C50 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C15 N5 C8 121.6(4) . . ?
C15 N5 C5 120.2(4) . . ?
C8 N5 C5 117.9(4) . . ?
C11 C12 C13 121.1(5) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C24 C23 C28 117.1(4) . . ?
C24 C23 C22 121.4(4) . . ?
C28 C23 C22 121.5(4) . . ?
C26 N6 C29 122.4(4) . . ?
C26 N6 C36 120.5(4) . . ?
C29 N6 C36 116.9(4) . . ?
O7 C21 O6 120.6(4) . . ?
O7 C21 C18 121.7(4) . . ?
O6 C21 C18 117.7(4) . . ?
C14 O8 Cd3 95.3(3) . . ?
C20 C15 C16 118.2(4) . . ?
C20 C15 N5 120.8(4) . . ?
C16 C15 N5 121.0(4) . . ?
Cd1 O3 H3A 109.4 . . ?
Cd1 O3 H3B 109.2 . . ?
H3A O3 H3B 109.5 . . ?
C36 C41 C40 118.9(6) . . ?
C36 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C13 C8 C9 119.1(4) . . ?
C13 C8 N5 121.3(4) . . ?
C9 C8 N5 119.6(4) . . ?
C43 N1 C47 116.5(4) . . ?
C43 N1 Cd1 120.9(3) . . ?
C47 N1 Cd1 120.5(3) . . ?
C19 C20 C15 120.1(4) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C27 C28 C23 121.6(4) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
C19 C18 C17 118.4(4) . . ?
C19 C18 C21 120.2(4) . . ?
C17 C18 C21 121.4(4) . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 N5 120.5(4) . . ?
C6 C5 N5 120.5(4) . . ?
C51 N2 C54 120.2(4) . . ?
C51 N2 C65 121.1(4) . . ?
C54 N2 C65 117.8(4) . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C26 C25 C24 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C30 C29 C34 119.2(4) . . ?
C30 C29 N6 122.4(4) . . ?
C34 C29 N6 118.4(4) . . ?
C66 C67 C68 120.9(5) . . ?
C66 C67 H67 119.5 . . ?
C68 C67 H67 119.5 . . ?
N1 C43 C44 122.7(5) . . ?
N1 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
C25 C24 C23 122.1(4) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C50 C51 C52 117.8(5) . . ?
C50 C51 N2 120.3(5) . . ?
C52 C51 N2 121.8(5) . . ?
C37 C36 C41 121.0(5) . . ?
C37 C36 N6 121.4(5) . . ?
C41 C36 N6 117.5(5) . . ?
O4 C22 O5 121.0(4) . . ?
O4 C22 C23 120.8(4) . . ?
O5 C22 C23 118.2(4) . . ?
C33 C34 C29 119.4(4) . . ?
C33 C34 H34 120.3 . . ?
C29 C34 H34 120.3 . . ?
C47 C46 C45 119.9(5) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C20 C19 C18 121.5(4) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
O8 C14 O9 121.9(5) . . ?
O8 C14 C11 118.2(5) . . ?
O9 C14 C11 119.8(5) . . ?
C25 C26 N6 121.6(4) . . ?
C25 C26 C27 118.1(4) . . ?
N6 C26 C27 120.3(4) . . ?
C5 C6 C7 120.2(5) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C10 C11 C12 118.2(4) . . ?
C10 C11 C14 122.3(5) . . ?
C12 C11 C14 119.5(5) . . ?
C52 C53 C48 120.7(5) . . ?
C52 C53 H53 119.6 . . ?
C48 C53 H53 119.6 . . ?
C44 C45 C46 116.2(5) . . ?
C44 C45 C48 123.0(5) . . ?
C46 C45 C48 120.7(5) . . ?
C66 C65 C70 119.3(5) . . ?
C66 C65 N2 120.9(5) . . ?
C70 C65 N2 119.8(5) . . ?
C45 C44 C43 120.9(5) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C28 C27 C26 120.5(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C8 C13 C12 120.3(5) . . ?
C8 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C67 C68 C69 118.4(5) . . ?
C67 C68 C71 120.6(5) . . ?
C69 C68 C71 120.9(5) . . ?
C53 C52 C51 121.4(5) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
C70 C69 C68 120.4(5) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C16 C17 C18 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C49 C50 C51 120.7(5) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C14 O9 Cd3 87.3(3) . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C54 C55 C56 120.8(5) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C67 C66 C65 120.6(5) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C55 C54 C59 118.6(5) . . ?
C55 C54 N2 121.6(5) . . ?
C59 C54 N2 119.9(6) . . ?
C55 C56 C57 121.4(6) . . ?
C55 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
N1 C47 C46 123.6(5) . . ?
N1 C47 H47 118.2 . . ?
C46 C47 H47 118.2 . . ?
C49 C48 C53 117.6(5) . . ?
C49 C48 C45 121.7(4) . . ?
C53 C48 C45 120.6(5) . . ?
C71 C72 C73 119.5(5) . . ?
C71 C72 H72 120.3 . . ?
C73 C72 H72 120.3 . . ?
C11 C10 C9 121.3(5) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C64 C60 C61 112.9(6) . . ?
C64 C60 C57 123.6(7) . . ?
C61 C60 C57 123.5(6) . . ?
C69 C70 C65 120.3(5) . . ?
C69 C70 H70 119.9 . . ?
C65 C70 H70 119.9 . . ?
C36 C37 C38 119.0(6) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C56 C57 C58 116.6(6) . . ?
C56 C57 C60 121.2(6) . . ?
C58 C57 C60 122.2(6) . . ?
C74 C75 C71 119.2(5) . . ?
C74 C75 H75 120.4 . . ?
C71 C75 H75 120.4 . . ?
C59 C58 C57 122.1(6) . . ?
C59 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
C58 C59 C54 120.5(6) . . ?
C58 C59 H59 119.8 . . ?
C54 C59 H59 119.8 . . ?
C73 N3 C74 116.3(4) . . ?
C73 N3 Cd2 122.0(3) . 2_566 ?
C74 N3 Cd2 121.7(3) . 2_566 ?
N3 C74 C75 123.6(5) . . ?
N3 C74 H74 118.2 . . ?
C75 C74 H74 118.2 . . ?
N3 C73 C72 123.8(5) . . ?
N3 C73 H73 118.1 . . ?
C72 C73 H73 118.1 . . ?
C63 N4 C62 115.2(6) . . ?
C63 N4 Cd3 120.4(5) . 3_454 ?
C62 N4 Cd3 124.3(5) . 3_454 ?
N4 C62 C61 124.9(7) . . ?
N4 C62 H62 117.6 . . ?
C61 C62 H62 117.6 . . ?
C62 C61 C60 120.6(7) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C63 C64 C60 121.6(8) . . ?
C63 C64 H64 119.2 . . ?
C60 C64 H64 119.2 . . ?
N4 C63 C64 124.6(7) . . ?
N4 C63 H63 117.7 . . ?
C64 C63 H63 117.7 . . ?
O18 C1 O19 121.9(4) . . ?
O18 C1 C2 118.8(4) . . ?
O19 C1 C2 119.3(5) . . ?
C7 C2 C3 118.1(4) . . ?
C7 C2 C1 122.1(4) . . ?
C3 C2 C1 119.8(4) . . ?
C1 O19 Cd1 87.5(3) . . ?
C1 O18 Cd1 94.9(3) . . ?
C2 C7 C6 120.9(5) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C40 C39 C38 119.3(5) . . ?
C40 C39 C42 119.1(6) . . ?
C38 C39 C42 121.6(6) . . ?
O21A C42 O20A 119.2(5) . . ?
O21A C42 C39 120.8(6) . . ?
O20A C42 C39 120.0(6) . . ?
O21A C42 Cd3 57.9(3) . 4_557 ?
O20A C42 Cd3 61.7(3) . 4_557 ?
C39 C42 Cd3 173.7(4) . 4_557 ?
C42 O20A Cd3 90.7(4) . 4_557 ?
C42 O21A Cd3 95.1(4) . 4_557 ?
C39 C40 C41 120.8(6) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C37 C38 C39 121.0(6) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C30 C31 C32 120.8(5) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C35 O12 Cd2 135.8(3) . 7_557 ?
C35 O17 Cd1 114.8(3) . 4_547 ?
C31 C32 C33 118.4(4) . . ?
C31 C32 C35 122.4(5) . . ?
C33 C32 C35 119.2(4) . . ?
C34 C33 C32 121.6(4) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C31 C30 C29 120.7(5) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
O12 C35 O17 122.8(4) . . ?
O12 C35 C32 120.2(5) . . ?
O17 C35 C32 117.0(5) . . ?
C21 O7 Cd1 131.0(3) . 5_567 ?
C21 O7 Cd2 87.5(3) . 2_556 ?
Cd1 O7 Cd2 109.88(11) 5_567 2_556 ?
C101 N7 C102 128.8(14) . . ?
C101 N7 C103 108.3(13) . . ?
C102 N7 C103 122.8(13) . . ?
N7 C101 O20 131.0(15) . . ?
N7 C101 H101 114.5 . . ?
O20 C101 H101 114.5 . . ?
N7 C102 H10A 109.5 . . ?
N7 C102 H10B 109.5 . . ?
H10A C102 H10B 109.5 . . ?
N7 C102 H10C 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
N7 C103 H10D 109.5 . . ?
N7 C103 H10E 109.5 . . ?
H10D C103 H10E 109.5 . . ?
N7 C103 H10F 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?

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
Cd2 O6 C21 O7 -6.1(5) 2_556 . . . ?
Cd2 O6 C21 O7 102.4(4) . . . . ?
Cd2 O6 C21 C18 173.8(3) 2_556 . . . ?
Cd2 O6 C21 C18 -77.6(4) . . . . ?
C8 N5 C15 C20 19.5(7) . . . . ?
C5 N5 C15 C20 -166.9(5) . . . . ?
C8 N5 C15 C16 -161.3(5) . . . . ?
C5 N5 C15 C16 12.3(7) . . . . ?
C15 N5 C8 C13 39.5(7) . . . . ?
C5 N5 C8 C13 -134.3(5) . . . . ?
C15 N5 C8 C9 -141.2(5) . . . . ?
C5 N5 C8 C9 45.0(7) . . . . ?
C16 C15 C20 C19 1.9(7) . . . . ?
N5 C15 C20 C19 -178.9(4) . . . . ?
C24 C23 C28 C27 -2.9(7) . . . . ?
C22 C23 C28 C27 178.1(5) . . . . ?
O7 C21 C18 C19 156.2(5) . . . . ?
O6 C21 C18 C19 -23.7(7) . . . . ?
O7 C21 C18 C17 -25.4(7) . . . . ?
O6 C21 C18 C17 154.7(4) . . . . ?
C15 N5 C5 C4 56.3(7) . . . . ?
C8 N5 C5 C4 -129.8(5) . . . . ?
C15 N5 C5 C6 -122.1(5) . . . . ?
C8 N5 C5 C6 51.8(7) . . . . ?
C20 C15 C16 C17 1.2(8) . . . . ?
N5 C15 C16 C17 -178.1(5) . . . . ?
C26 N6 C29 C30 -46.8(7) . . . . ?
C36 N6 C29 C30 128.4(5) . . . . ?
C26 N6 C29 C34 136.1(5) . . . . ?
C36 N6 C29 C34 -48.8(7) . . . . ?
C47 N1 C43 C44 -0.2(8) . . . . ?
Cd1 N1 C43 C44 163.5(4) . . . . ?
C26 C25 C24 C23 1.2(8) . . . . ?
C28 C23 C24 C25 0.9(7) . . . . ?
C22 C23 C24 C25 180.0(5) . . . . ?
C54 N2 C51 C50 -31.3(9) . . . . ?
C65 N2 C51 C50 159.4(6) . . . . ?
C54 N2 C51 C52 148.3(6) . . . . ?
C65 N2 C51 C52 -21.0(9) . . . . ?
C40 C41 C36 C37 -0.3(8) . . . . ?
C40 C41 C36 N6 -179.9(5) . . . . ?
C26 N6 C36 C37 -61.3(7) . . . . ?
C29 N6 C36 C37 123.4(6) . . . . ?
C26 N6 C36 C41 118.3(5) . . . . ?
C29 N6 C36 C41 -56.9(7) . . . . ?
Cd2 O4 C22 O5 8.4(5) . . . . ?
Cd2 O4 C22 C23 -170.1(4) . . . . ?
Cd2 O5 C22 O4 -9.3(5) . . . . ?
Cd2 O5 C22 C23 169.3(4) . . . . ?
C24 C23 C22 O4 26.1(7) . . . . ?
C28 C23 C22 O4 -154.9(5) . . . . ?
C24 C23 C22 O5 -152.5(5) . . . . ?
C28 C23 C22 O5 26.5(7) . . . . ?
C30 C29 C34 C33 0.4(8) . . . . ?
N6 C29 C34 C33 177.6(5) . . . . ?
C15 C20 C19 C18 -2.9(7) . . . . ?
C17 C18 C19 C20 0.8(7) . . . . ?
C21 C18 C19 C20 179.3(4) . . . . ?
Cd3 O8 C14 O9 0.9(6) . . . . ?
Cd3 O8 C14 C11 179.2(4) . . . . ?
C24 C25 C26 N6 178.9(5) . . . . ?
C24 C25 C26 C27 -1.4(8) . . . . ?
C29 N6 C26 C25 -16.0(8) . . . . ?
C36 N6 C26 C25 169.0(5) . . . . ?
C29 N6 C26 C27 164.4(5) . . . . ?
C36 N6 C26 C27 -10.6(8) . . . . ?
C4 C5 C6 C7 -1.7(8) . . . . ?
N5 C5 C6 C7 176.7(5) . . . . ?
C13 C12 C11 C10 0.4(7) . . . . ?
C13 C12 C11 C14 -178.8(4) . . . . ?
O8 C14 C11 C10 -171.8(5) . . . . ?
O9 C14 C11 C10 6.6(8) . . . . ?
O8 C14 C11 C12 7.3(7) . . . . ?
O9 C14 C11 C12 -174.3(5) . . . . ?
C47 C46 C45 C44 -2.2(8) . . . . ?
C47 C46 C45 C48 175.3(5) . . . . ?
C51 N2 C65 C66 134.7(6) . . . . ?
C54 N2 C65 C66 -34.9(8) . . . . ?
C51 N2 C65 C70 -44.7(8) . . . . ?
C54 N2 C65 C70 145.8(6) . . . . ?
C46 C45 C44 C43 2.5(8) . . . . ?
C48 C45 C44 C43 -174.9(5) . . . . ?
N1 C43 C44 C45 -1.4(8) . . . . ?
C23 C28 C27 C26 2.7(8) . . . . ?
C25 C26 C27 C28 -0.5(8) . . . . ?
N6 C26 C27 C28 179.2(5) . . . . ?
C9 C8 C13 C12 1.0(7) . . . . ?
N5 C8 C13 C12 -179.7(4) . . . . ?
C11 C12 C13 C8 -0.9(7) . . . . ?
C66 C67 C68 C69 0.5(8) . . . . ?
C66 C67 C68 C71 -177.3(5) . . . . ?
C72 C71 C68 C67 22.3(8) . . . . ?
C75 C71 C68 C67 -158.7(5) . . . . ?
C72 C71 C68 C69 -155.4(5) . . . . ?
C75 C71 C68 C69 23.5(8) . . . . ?
C48 C53 C52 C51 1.7(10) . . . . ?
C50 C51 C52 C53 -1.9(10) . . . . ?
N2 C51 C52 C53 178.5(6) . . . . ?
C67 C68 C69 C70 -0.8(8) . . . . ?
C71 C68 C69 C70 177.0(5) . . . . ?
C15 C16 C17 C18 -3.3(8) . . . . ?
C19 C18 C17 C16 2.3(7) . . . . ?
C21 C18 C17 C16 -176.2(5) . . . . ?
C48 C49 C50 C51 1.5(9) . . . . ?
C52 C51 C50 C49 0.3(9) . . . . ?
N2 C51 C50 C49 179.9(5) . . . . ?
O8 C14 O9 Cd3 -0.8(5) . . . . ?
C11 C14 O9 Cd3 -179.1(4) . . . . ?
C6 C5 C4 C3 1.7(8) . . . . ?
N5 C5 C4 C3 -176.7(5) . . . . ?
C68 C67 C66 C65 0.0(8) . . . . ?
C70 C65 C66 C67 -0.3(8) . . . . ?
N2 C65 C66 C67 -179.6(5) . . . . ?
C56 C55 C54 C59 2.1(9) . . . . ?
C56 C55 C54 N2 -177.9(5) . . . . ?
C51 N2 C54 C55 -43.1(8) . . . . ?
C65 N2 C54 C55 126.5(6) . . . . ?
C51 N2 C54 C59 136.9(6) . . . . ?
C65 N2 C54 C59 -53.5(8) . . . . ?
C54 C55 C56 C57 -0.7(10) . . . . ?
C43 N1 C47 C46 0.5(8) . . . . ?
Cd1 N1 C47 C46 -163.3(5) . . . . ?
C45 C46 C47 N1 0.7(9) . . . . ?
C50 C49 C48 C53 -1.7(9) . . . . ?
C50 C49 C48 C45 176.1(5) . . . . ?
C52 C53 C48 C49 0.1(9) . . . . ?
C52 C53 C48 C45 -177.7(6) . . . . ?
C44 C45 C48 C49 31.7(8) . . . . ?
C46 C45 C48 C49 -145.6(6) . . . . ?
C44 C45 C48 C53 -150.5(6) . . . . ?
C46 C45 C48 C53 32.2(8) . . . . ?
C75 C71 C72 C73 0.1(8) . . . . ?
C68 C71 C72 C73 179.1(5) . . . . ?
C12 C11 C10 C9 0.1(8) . . . . ?
C14 C11 C10 C9 179.2(5) . . . . ?
C11 C10 C9 C8 0.0(8) . . . . ?
C13 C8 C9 C10 -0.5(8) . . . . ?
N5 C8 C9 C10 -179.8(5) . . . . ?
C68 C69 C70 C65 0.6(9) . . . . ?
C66 C65 C70 C69 0.0(9) . . . . ?
N2 C65 C70 C69 179.4(5) . . . . ?
C41 C36 C37 C38 -0.8(9) . . . . ?
N6 C36 C37 C38 178.8(5) . . . . ?
C55 C56 C57 C58 -2.1(9) . . . . ?
C55 C56 C57 C60 176.6(6) . . . . ?
C64 C60 C57 C56 164.5(9) . . . . ?
C61 C60 C57 C56 -17.9(10) . . . . ?
C64 C60 C57 C58 -16.8(12) . . . . ?
C61 C60 C57 C58 160.8(8) . . . . ?
C72 C71 C75 C74 1.8(8) . . . . ?
C68 C71 C75 C74 -177.2(5) . . . . ?
C56 C57 C58 C59 3.7(10) . . . . ?
C60 C57 C58 C59 -175.0(7) . . . . ?
C57 C58 C59 C54 -2.4(12) . . . . ?
C55 C54 C59 C58 -0.5(10) . . . . ?
N2 C54 C59 C58 179.5(6) . . . . ?
C73 N3 C74 C75 -0.1(8) . . . . ?
Cd2 N3 C74 C75 176.4(4) 2_566 . . . ?
C71 C75 C74 N3 -1.9(9) . . . . ?
C74 N3 C73 C72 2.2(8) . . . . ?
Cd2 N3 C73 C72 -174.3(4) 2_566 . . . ?
C71 C72 C73 N3 -2.2(9) . . . . ?
C63 N4 C62 C61 5.5(14) . . . . ?
Cd3 N4 C62 C61 -169.9(7) 3_454 . . . ?
N4 C62 C61 C60 -3.3(15) . . . . ?
C64 C60 C61 C62 -1.7(13) . . . . ?
C57 C60 C61 C62 -179.5(8) . . . . ?
C61 C60 C64 C63 4.1(16) . . . . ?
C57 C60 C64 C63 -178.1(10) . . . . ?
C62 N4 C63 C64 -2.9(17) . . . . ?
Cd3 N4 C63 C64 172.7(11) 3_454 . . . ?
C60 C64 C63 N4 -2(2) . . . . ?
O18 C1 C2 C7 179.5(5) . . . . ?
O19 C1 C2 C7 -0.6(8) . . . . ?
O18 C1 C2 C3 -0.1(8) . . . . ?
O19 C1 C2 C3 179.8(5) . . . . ?
O18 C1 O19 Cd1 5.8(5) . . . . ?
C2 C1 O19 Cd1 -174.1(4) . . . . ?
O19 C1 O18 Cd1 -6.3(5) . . . . ?
C2 C1 O18 Cd1 173.7(4) . . . . ?
C3 C2 C7 C6 1.1(8) . . . . ?
C1 C2 C7 C6 -178.5(5) . . . . ?
C5 C6 C7 C2 0.2(8) . . . . ?
C5 C4 C3 C2 -0.3(9) . . . . ?
C7 C2 C3 C4 -1.1(8) . . . . ?
C1 C2 C3 C4 178.5(5) . . . . ?
C40 C39 C42 O21A 5.5(9) . . . . ?
C38 C39 C42 O21A -174.5(6) . . . . ?
C40 C39 C42 O20A -174.4(6) . . . . ?
C38 C39 C42 O20A 5.6(9) . . . . ?
O21A C42 O20A Cd3 -6.8(7) . . . 4_557 ?
C39 C42 O20A Cd3 173.1(5) . . . 4_557 ?
O20A C42 O21A Cd3 7.1(7) . . . 4_557 ?
C39 C42 O21A Cd3 -172.8(5) . . . 4_557 ?
C38 C39 C40 C41 0.3(9) . . . . ?
C42 C39 C40 C41 -179.7(5) . . . . ?
C36 C41 C40 C39 0.5(9) . . . . ?
C36 C37 C38 C39 1.7(9) . . . . ?
C40 C39 C38 C37 -1.4(9) . . . . ?
C42 C39 C38 C37 178.6(6) . . . . ?
C30 C31 C32 C33 0.0(8) . . . . ?
C30 C31 C32 C35 -178.6(5) . . . . ?
C29 C34 C33 C32 1.6(8) . . . . ?
C31 C32 C33 C34 -1.8(8) . . . . ?
C35 C32 C33 C34 176.9(5) . . . . ?
C32 C31 C30 C29 2.0(8) . . . . ?
C34 C29 C30 C31 -2.2(8) . . . . ?
N6 C29 C30 C31 -179.3(5) . . . . ?
Cd2 O12 C35 O17 93.8(6) 7_557 . . . ?
Cd2 O12 C35 C32 -87.9(6) 7_557 . . . ?
Cd1 O17 C35 O12 -15.9(7) 4_547 . . . ?
Cd1 O17 C35 C32 165.8(3) 4_547 . . . ?
C31 C32 C35 O12 -175.2(5) . . . . ?
C33 C32 C35 O12 6.3(7) . . . . ?
C31 C32 C35 O17 3.2(7) . . . . ?
C33 C32 C35 O17 -175.3(5) . . . . ?
O6 C21 O7 Cd1 119.8(4) . . . 5_567 ?
C18 C21 O7 Cd1 -60.1(6) . . . 5_567 ?
O6 C21 O7 Cd2 5.4(4) . . . 2_556 ?
C18 C21 O7 Cd2 -174.5(4) . . . 2_556 ?
C102 N7 C101 O20 -173.3(13) . . . . ?
C103 N7 C101 O20 3(2) . . . . ?

_refine_diff_density_max         1.090
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.092



####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1970516'
loop_
_audit_author_name
_audit_author_address
'li hanning'
;DLUT
China
;
_audit_update_record             
;
2020-12-25 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C72 H66 Cd Cl2 N10 O4'
_chemical_formula_weight         1318.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   14.5574(11)
_cell_length_b                   18.5530(14)
_cell_length_c                   11.8054(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.0900(10)
_cell_angle_gamma                90
_cell_volume                     3188.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             1364
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.485
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36093
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.195
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5602
_reflns_number_gt                5068
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0471P)²+2.1986P] 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_number_reflns         5602
_refine_ls_number_parameters     411
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0829
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      2.448
_refine_ls_shift/su_max          0.002
_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 0.500000 0.000000 1.000000 0.02255(8) Uani 1 2 d S . P . .
Cl1 Cl 0.43441(3) 0.10763(3) 1.11411(4) 0.02959(12) Uani 1 1 d . . . . .
C6 C 0.86212(13) 0.20423(10) 0.87078(16) 0.0228(4) Uani 1 1 d . . . . .
N3 N 1.09407(12) 0.32818(10) 0.77916(14) 0.0289(4) Uani 1 1 d . . . . .
N2 N 0.43750(12) 0.05070(9) 0.82764(14) 0.0297(4) Uani 1 1 d . . . . .
N1 N 0.63524(11) 0.06867(9) 0.96488(14) 0.0265(4) Uani 1 1 d . . . . .
C3 C 0.78431(13) 0.15747(10) 0.90368(16) 0.0236(4) Uani 1 1 d . . . . .
C32 C 0.44404(16) 0.01665(13) 0.7282(2) 0.0361(5) Uani 1 1 d . . . . .
H32 H 0.481375 -0.025289 0.724704 0.043 Uiso 1 1 calc R U . . .
C15 C 1.18607(14) 0.40851(11) 0.51596(17) 0.0274(4) Uani 1 1 d . . . . .
H15 H 1.244200 0.419555 0.483889 0.033 Uiso 1 1 calc R U . . .
C11 C 0.89898(14) 0.25529(11) 0.94421(16) 0.0266(4) Uani 1 1 d . . . . .
H11 H 0.871776 0.261970 1.016547 0.032 Uiso 1 1 calc R U . . .
C7 C 0.90341(14) 0.19710(11) 0.76452(16) 0.0271(4) Uani 1 1 d . . . . .
H7 H 0.878343 0.164183 0.711136 0.032 Uiso 1 1 calc R U . . .
C17 C 1.09832(14) 0.36053(10) 0.67076(16) 0.0242(4) Uani 1 1 d . . . . .
C8 C 0.97959(15) 0.23685(11) 0.73587(16) 0.0288(4) Uani 1 1 d . . . . .
H8 H 1.007454 0.229940 0.663965 0.035 Uiso 1 1 calc R U . . .
C12 C 1.01834(14) 0.37879(11) 0.61263(17) 0.0280(4) Uani 1 1 d . . . . .
H12 H 0.960264 0.369694 0.646328 0.034 Uiso 1 1 calc R U . . .
C1 C 0.68629(14) 0.05526(11) 0.87331(18) 0.0303(5) Uani 1 1 d . . . . .
H1 H 0.671341 0.014403 0.828427 0.036 Uiso 1 1 calc R U . . .
C23 C 1.16061(14) 0.34488(11) 0.86324(16) 0.0270(4) Uani 1 1 d . . . . .
C10 C 0.97413(14) 0.29646(11) 0.91445(17) 0.0278(4) Uani 1 1 d . . . . .
H10 H 0.997056 0.331629 0.965696 0.033 Uiso 1 1 calc R U . . .
C9 C 1.01637(14) 0.28694(11) 0.81057(16) 0.0250(4) Uani 1 1 d . . . . .
C13 C 1.02247(15) 0.40991(12) 0.50680(17) 0.0291(5) Uani 1 1 d . . . . .
H13 H 0.967066 0.420508 0.467572 0.035 Uiso 1 1 calc R U . . .
C14 C 1.10649(14) 0.42614(11) 0.45615(16) 0.0266(4) Uani 1 1 d . . . . .
C25 C 1.25654(15) 0.43028(11) 0.95874(17) 0.0297(4) Uani 1 1 d . . . . .
H25 H 1.280646 0.477736 0.964179 0.036 Uiso 1 1 calc R U . . .
C26 C 1.28399(14) 0.37841(11) 1.03656(17) 0.0292(4) Uani 1 1 d . . . . .
C2 C 0.75931(15) 0.09740(11) 0.84048(18) 0.0301(5) Uani 1 1 d . . . . .
H2 H 0.792851 0.085346 0.774162 0.036 Uiso 1 1 calc R U . . .
C16 C 1.18249(14) 0.37548(11) 0.62041(17) 0.0258(4) Uani 1 1 d . . . . .
H16 H 1.237839 0.362845 0.658240 0.031 Uiso 1 1 calc R U . . .
C18 C 1.11026(15) 0.46222(11) 0.34461(17) 0.0298(5) Uani 1 1 d . . . . .
C31 C 0.38692(15) 0.11068(12) 0.83041(18) 0.0320(5) Uani 1 1 d . . . . .
H31 H 0.384260 0.136565 0.899764 0.038 Uiso 1 1 calc R U . . .
C24 C 1.19521(15) 0.41413(11) 0.87417(17) 0.0291(5) Uani 1 1 d . . . . .
H24 H 1.176319 0.450648 0.822749 0.035 Uiso 1 1 calc R U . . .
C29 C 1.34121(14) 0.39923(11) 1.13266(17) 0.0293(4) Uani 1 1 d . . . . .
C5 C 0.65851(15) 0.12636(12) 1.02611(18) 0.0345(5) Uani 1 1 d . . . . .
H5 H 0.623008 0.137352 1.091320 0.041 Uiso 1 1 calc R U . . .
C28 C 1.19024(15) 0.29186(11) 0.93795(18) 0.0328(5) Uani 1 1 d . . . . .
H28 H 1.168850 0.243775 0.929549 0.039 Uiso 1 1 calc R U . . .
N4 N 1.11514(17) 0.53257(13) 0.13262(17) 0.0490(5) Uani 1 1 d . . . . .
C33 C 0.40065(16) 0.03812(13) 0.63131(19) 0.0371(5) Uani 1 1 d . . . . .
H33 H 0.409419 0.011979 0.562986 0.056 Uiso 1 1 calc R U . . .
C4 C 0.73135(15) 0.17089(12) 0.99978(18) 0.0336(5) Uani 1 1 d . . . . .
H4 H 0.745468 0.210760 1.047205 0.040 Uiso 1 1 calc R U . . .
C30 C 0.33868(15) 0.13743(12) 0.74027(17) 0.0329(5) Uani 1 1 d . . . . .
H30 H 0.303450 0.180201 0.748574 0.049 Uiso 1 1 calc R U . . .
C27 C 1.25043(16) 0.30861(12) 1.02410(18) 0.0340(5) Uani 1 1 d . . . . .
H27 H 1.269262 0.272122 1.075601 0.041 Uiso 1 1 calc R U . . .
C19 C 1.03921(19) 0.45643(14) 0.26608(19) 0.0439(6) Uani 1 1 d . . . . .
H19 H 0.986720 0.428103 0.283399 0.053 Uiso 1 1 calc R U . . .
C20 C 1.0445(2) 0.49154(15) 0.1633(2) 0.0508(7) Uani 1 1 d . . . . .
H20 H 0.994911 0.486116 0.111590 0.061 Uiso 1 1 calc R U . . .
C22 C 1.18347(18) 0.50522(12) 0.3128(2) 0.0392(6) Uani 1 1 d . . . . .
H22 H 1.234082 0.511819 0.362580 0.047 Uiso 1 1 calc R U . . .
N5 N 0.57025(17) 0.21054(15) 0.3494(3) 0.0704(8) Uani 1 1 d . . . . .
C21 C 1.18252(19) 0.53841(15) 0.2084(2) 0.0489(7) Uani 1 1 d . . . . .
H21 H 1.233740 0.567631 0.189084 0.059 Uiso 1 1 calc R U . . .
O2 O 0.6486(2) 0.13671(18) 0.4689(3) 0.1107(11) Uani 1 1 d . . . . .
C34 C 0.5728(3) 0.2610(2) 0.2557(4) 0.0823(11) Uani 1 1 d . . . . .
H34A H 0.510572 0.278561 0.240184 0.124 Uiso 1 1 calc R U . . .
H34B H 0.612598 0.301713 0.275374 0.124 Uiso 1 1 calc R U . . .
H34C H 0.596954 0.236729 0.188312 0.124 Uiso 1 1 calc R U . . .
C35 C 0.4824(2) 0.1989(2) 0.4049(4) 0.0870(11) Uani 1 1 d . . . . .
H35A H 0.434583 0.226487 0.365578 0.130 Uiso 1 1 calc R U . . .
H35B H 0.466980 0.147495 0.402641 0.130 Uiso 1 1 calc R U . . .
H35C H 0.486306 0.214873 0.483895 0.130 Uiso 1 1 calc R U . . .
C36 C 0.6453(2) 0.1781(2) 0.3888(5) 0.0878(13) Uani 1 1 d . . . . .
H36 H 0.701434 0.188167 0.351134 0.105 Uiso 1 1 calc R U . . .
O1 O 0.81685(15) 0.09678(11) 0.56938(14) 0.0519(5) Uani 1 1 d D U . . .
H1A H 0.7678(12) 0.1144(15) 0.542(2) 0.054(5) Uiso 1 1 d D U . . .
H1B H 0.8463(15) 0.0765(15) 0.5172(17) 0.059(5) Uiso 1 1 d D 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
Cd1 N1 2.3819(16) 3_657 ?
Cd1 N1 2.3819(16) . ?
Cd1 N2 2.4180(16) . ?
Cd1 N2 2.4180(16) 3_657 ?
Cd1 Cl1 2.5919(5) 3_657 ?
Cd1 Cl1 2.5919(5) . ?
C6 C11 1.391(3) . ?
C6 C7 1.398(3) . ?
C6 C3 1.479(3) . ?
N3 C9 1.416(3) . ?
N3 C17 1.415(2) . ?
N3 C23 1.420(3) . ?
N2 C31 1.335(3) . ?
N2 C32 1.337(3) . ?
N1 C1 1.336(3) . ?
N1 C5 1.335(3) . ?
C3 C2 1.389(3) . ?
C3 C4 1.395(3) . ?
C32 C33 1.365(3) . ?
C32 H32 0.9500 . ?
C15 C16 1.378(3) . ?
C15 C14 1.395(3) . ?
C15 H15 0.9500 . ?
C11 C10 1.380(3) . ?
C11 H11 0.9500 . ?
C7 C8 1.375(3) . ?
C7 H7 0.9500 . ?
C17 C12 1.392(3) . ?
C17 C16 1.391(3) . ?
C8 C9 1.388(3) . ?
C8 H8 0.9500 . ?
C12 C13 1.378(3) . ?
C12 H12 0.9500 . ?
C1 C2 1.376(3) . ?
C1 H1 0.9500 . ?
C23 C24 1.386(3) . ?
C23 C28 1.389(3) . ?
C10 C9 1.384(3) . ?
C10 H10 0.9500 . ?
C13 C14 1.395(3) . ?
C13 H13 0.9500 . ?
C14 C18 1.478(3) . ?
C25 C24 1.371(3) . ?
C25 C26 1.389(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 C29 1.458(3) . ?
C2 H2 0.9500 . ?
C16 H16 0.9500 . ?
C18 C22 1.384(3) . ?
C18 C19 1.392(3) . ?
C31 C30 1.367(3) . ?
C31 H31 0.9500 . ?
C24 H24 0.9500 . ?
C29 C30 1.442(3) 4_666 ?
C29 C33 1.449(3) 4_666 ?
C5 C4 1.380(3) . ?
C5 H5 0.9500 . ?
C28 C27 1.377(3) . ?
C28 H28 0.9500 . ?
N4 C21 1.331(4) . ?
N4 C20 1.330(4) . ?
C33 H33 0.9500 . ?
C4 H4 0.9500 . ?
C30 H30 0.9500 . ?
C27 H27 0.9500 . ?
C19 C20 1.379(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C21 1.377(3) . ?
C22 H22 0.9500 . ?
N5 C36 1.330(5) . ?
N5 C35 1.454(4) . ?
N5 C34 1.449(5) . ?
C21 H21 0.9500 . ?
O2 C36 1.219(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
O1 H1A 0.849(9) . ?
O1 H1B 0.840(10) . ?

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
N1 Cd1 N1 180.0 3_657 . ?
N1 Cd1 N2 92.55(6) 3_657 . ?
N1 Cd1 N2 87.45(6) . . ?
N1 Cd1 N2 87.45(6) 3_657 3_657 ?
N1 Cd1 N2 92.55(6) . 3_657 ?
N2 Cd1 N2 180.00(4) . 3_657 ?
N1 Cd1 Cl1 89.07(4) 3_657 3_657 ?
N1 Cd1 Cl1 90.94(4) . 3_657 ?
N2 Cd1 Cl1 90.05(4) . 3_657 ?
N2 Cd1 Cl1 89.95(4) 3_657 3_657 ?
N1 Cd1 Cl1 90.93(4) 3_657 . ?
N1 Cd1 Cl1 89.06(4) . . ?
N2 Cd1 Cl1 89.95(4) . . ?
N2 Cd1 Cl1 90.05(4) 3_657 . ?
Cl1 Cd1 Cl1 180.0 3_657 . ?
C11 C6 C7 117.24(17) . . ?
C11 C6 C3 122.04(17) . . ?
C7 C6 C3 120.70(17) . . ?
C9 N3 C17 120.15(16) . . ?
C9 N3 C23 118.64(15) . . ?
C17 N3 C23 120.60(16) . . ?
C31 N2 C32 117.10(18) . . ?
C31 N2 Cd1 120.70(14) . . ?
C32 N2 Cd1 121.87(14) . . ?
C1 N1 C5 116.51(17) . . ?
C1 N1 Cd1 120.15(13) . . ?
C5 N1 Cd1 122.93(13) . . ?
C2 C3 C4 115.80(18) . . ?
C2 C3 C6 121.98(18) . . ?
C4 C3 C6 122.22(18) . . ?
N2 C32 C33 124.4(2) . . ?
N2 C32 H32 117.8 . . ?
C33 C32 H32 117.8 . . ?
C16 C15 C14 121.65(19) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C10 C11 C6 121.55(18) . . ?
C10 C11 H11 119.2 . . ?
C6 C11 H11 119.2 . . ?
C8 C7 C6 121.21(18) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C12 C17 C16 118.52(18) . . ?
C12 C17 N3 120.75(18) . . ?
C16 C17 N3 120.73(18) . . ?
C7 C8 C9 120.89(18) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C17 C12 C13 120.74(19) . . ?
C17 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
N1 C1 C2 123.59(19) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C24 C23 C28 119.00(18) . . ?
C24 C23 N3 120.98(18) . . ?
C28 C23 N3 120.00(18) . . ?
C9 C10 C11 120.55(18) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C9 C8 118.49(18) . . ?
C10 C9 N3 121.29(17) . . ?
C8 C9 N3 120.20(18) . . ?
C12 C13 C14 121.2(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 117.42(18) . . ?
C15 C14 C18 121.68(18) . . ?
C13 C14 C18 120.88(19) . . ?
C24 C25 C26 121.10(19) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C27 118.31(19) . . ?
C25 C26 C29 119.63(19) . . ?
C27 C26 C29 121.91(19) . . ?
C1 C2 C3 120.42(19) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C15 C16 C17 120.38(19) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C22 C18 C19 115.8(2) . . ?
C22 C18 C14 122.2(2) . . ?
C19 C18 C14 121.99(19) . . ?
N2 C31 C30 124.5(2) . . ?
N2 C31 H31 117.8 . . ?
C30 C31 H31 117.8 . . ?
C25 C24 C23 120.42(19) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C30 C29 C33 113.84(18) 4_666 4_666 ?
C30 C29 C26 123.04(19) 4_666 . ?
C33 C29 C26 122.97(19) 4_666 . ?
N1 C5 C4 123.5(2) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C27 C28 C23 120.37(19) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C21 N4 C20 115.6(2) . . ?
C32 C33 C29 120.0(2) . 4_465 ?
C32 C33 H33 120.0 . . ?
C29 C33 H33 120.0 4_465 . ?
C5 C4 C3 120.14(19) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C31 C30 C29 120.1(2) . 4_465 ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 4_465 . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
N4 C20 C19 123.6(3) . . ?
N4 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
C21 C22 C18 119.6(2) . . ?
C21 C22 H22 120.2 . . ?
C18 C22 H22 120.2 . . ?
C36 N5 C35 119.8(4) . . ?
C36 N5 C34 122.5(3) . . ?
C35 N5 C34 117.6(3) . . ?
N4 C21 C22 124.8(2) . . ?
N4 C21 H21 117.6 . . ?
C22 C21 H21 117.6 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 H35A 109.5 . . ?
N5 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N5 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O2 C36 N5 126.0(4) . . ?
O2 C36 H36 117.0 . . ?
N5 C36 H36 117.0 . . ?
H1A O1 H1B 108.8(15) . . ?

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
C11 C6 C3 C2 -166.9(2) . . . . ?
C7 C6 C3 C2 11.2(3) . . . . ?
C11 C6 C3 C4 13.2(3) . . . . ?
C7 C6 C3 C4 -168.7(2) . . . . ?
C31 N2 C32 C33 -1.9(4) . . . . ?
Cd1 N2 C32 C33 171.60(19) . . . . ?
C7 C6 C11 C10 -1.1(3) . . . . ?
C3 C6 C11 C10 177.13(19) . . . . ?
C11 C6 C7 C8 2.6(3) . . . . ?
C3 C6 C7 C8 -175.57(19) . . . . ?
C9 N3 C17 C12 26.7(3) . . . . ?
C23 N3 C17 C12 -144.2(2) . . . . ?
C9 N3 C17 C16 -154.01(19) . . . . ?
C23 N3 C17 C16 35.1(3) . . . . ?
C6 C7 C8 C9 -1.9(3) . . . . ?
C16 C17 C12 C13 1.0(3) . . . . ?
N3 C17 C12 C13 -179.62(19) . . . . ?
C5 N1 C1 C2 -0.3(3) . . . . ?
Cd1 N1 C1 C2 172.60(17) . . . . ?
C9 N3 C23 C24 -133.8(2) . . . . ?
C17 N3 C23 C24 37.3(3) . . . . ?
C9 N3 C23 C28 44.6(3) . . . . ?
C17 N3 C23 C28 -144.4(2) . . . . ?
C6 C11 C10 C9 -1.3(3) . . . . ?
C11 C10 C9 C8 2.1(3) . . . . ?
C11 C10 C9 N3 -179.35(19) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C7 C8 C9 N3 -179.10(19) . . . . ?
C17 N3 C9 C10 -133.3(2) . . . . ?
C23 N3 C9 C10 37.8(3) . . . . ?
C17 N3 C9 C8 45.3(3) . . . . ?
C23 N3 C9 C8 -143.7(2) . . . . ?
C17 C12 C13 C14 -2.0(3) . . . . ?
C16 C15 C14 C13 0.8(3) . . . . ?
C16 C15 C14 C18 179.39(19) . . . . ?
C12 C13 C14 C15 1.1(3) . . . . ?
C12 C13 C14 C18 -177.5(2) . . . . ?
C24 C25 C26 C27 2.5(3) . . . . ?
C24 C25 C26 C29 -173.2(2) . . . . ?
N1 C1 C2 C3 0.4(3) . . . . ?
C4 C3 C2 C1 0.2(3) . . . . ?
C6 C3 C2 C1 -179.72(19) . . . . ?
C14 C15 C16 C17 -1.8(3) . . . . ?
C12 C17 C16 C15 0.8(3) . . . . ?
N3 C17 C16 C15 -178.49(18) . . . . ?
C15 C14 C18 C22 -26.1(3) . . . . ?
C13 C14 C18 C22 152.4(2) . . . . ?
C15 C14 C18 C19 155.5(2) . . . . ?
C13 C14 C18 C19 -26.0(3) . . . . ?
C32 N2 C31 C30 3.0(3) . . . . ?
Cd1 N2 C31 C30 -170.55(17) . . . . ?
C26 C25 C24 C23 -1.3(3) . . . . ?
C28 C23 C24 C25 -1.1(3) . . . . ?
N3 C23 C24 C25 177.24(19) . . . . ?
C25 C26 C29 C30 150.2(2) . . . 4_666 ?
C27 C26 C29 C30 -25.3(3) . . . 4_666 ?
C25 C26 C29 C33 -25.0(3) . . . 4_666 ?
C27 C26 C29 C33 159.5(2) . . . 4_666 ?
C1 N1 C5 C4 -0.5(3) . . . . ?
Cd1 N1 C5 C4 -173.17(18) . . . . ?
C24 C23 C28 C27 2.4(3) . . . . ?
N3 C23 C28 C27 -176.0(2) . . . . ?
N2 C32 C33 C29 -1.4(4) . . . 4_465 ?
N1 C5 C4 C3 1.1(4) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C6 C3 C4 C5 179.0(2) . . . . ?
N2 C31 C30 C29 -0.8(3) . . . 4_465 ?
C23 C28 C27 C26 -1.3(4) . . . . ?
C25 C26 C27 C28 -1.2(3) . . . . ?
C29 C26 C27 C28 174.4(2) . . . . ?
C22 C18 C19 C20 0.7(4) . . . . ?
C14 C18 C19 C20 179.2(2) . . . . ?
C21 N4 C20 C19 -0.2(4) . . . . ?
C18 C19 C20 N4 -0.4(4) . . . . ?
C19 C18 C22 C21 -0.5(3) . . . . ?
C14 C18 C22 C21 -179.0(2) . . . . ?
C20 N4 C21 C22 0.4(4) . . . . ?
C18 C22 C21 N4 -0.1(4) . . . . ?
C35 N5 C36 O2 1.5(6) . . . . ?
C34 N5 C36 O2 178.0(4) . . . . ?

_refine_diff_density_max         0.585
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1970513'
loop_
_audit_author_name
_audit_author_address
'li hanning'
;DLUT
China
;
_audit_update_record             
;
2020-12-25 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;
_audit_creation_date             2020-12-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C75 H52 Cd3 N6 O14, C3 H7 N O, C6 H7 N0.5'
_chemical_formula_sum            'C84 H66 Cd3 N7.50 O18'
_chemical_formula_weight         1805.64
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.209(2)
_cell_length_b                   26.8586(16)
_cell_length_c                   22.6033(14)
_cell_angle_alpha                90
_cell_angle_beta                 111.5580(10)
_cell_angle_gamma                90
_cell_volume                     21009(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9276
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.04
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.937
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1171 before and 0.0554 after correction.
The Ratio of minimum to maximum transmission is 0.8825.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7284
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61332
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.020
_diffrn_ambient_temperature      200.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12979
_reflns_number_total             18419
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         3.056
_refine_diff_density_min         -1.858
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1017
_refine_ls_number_reflns         18419
_refine_ls_number_restraints     280
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0795
_refine_ls_restrained_S_all      1.596
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1502P)²+101.3915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2471
_refine_ls_wR_factor_ref         0.2636
_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 C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 N200-C330
 2.5 with sigma of 0.02
 N200-C322
 2.5 with sigma of 0.02
 N200-C302 = C302-C300 = C300-C301 = C301-C320 = C320-N200
 1.5 with sigma of 0.02
 C321-C330 = C330-C325 = C325-C324 = C324-C323 = C323-C322 = C322-C321
 1.39 with sigma of 0.02
 C321-C324 = C330-C323 = C325-C322
 2.78 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C321 \\sim C324 \\sim C330 \\sim C323 \\sim C325 \\sim C322 \\sim C301 \\sim
C302 \\sim C300 \\sim C320 \\sim N200: within 2.8A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2.8A
O13 \\sim O12 \\sim C81 \\sim C73 \\sim C112 \\sim Cd3: within 2.8A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2.8A
C118 \\sim C96 \\sim C49: within 2.8A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2.8A
C118 \\sim C96 \\sim C49 \\sim C112 \\sim C73 \\sim C81 \\sim O13: within 2.8A
with sigma of 0.01 and sigma for terminal atoms of 0.01 within 2.8A
4. Others
 Fixed Sof: C320(0.5) H32A(0.5) H32B(0.5) N200(0.5) C300(0.5) H30A(0.5)
 H30B(0.5) C301(0.5) H30C(0.5) H30D(0.5) C302(0.5) H30E(0.5) H30F(0.5)
 C324(0.5) H324(0.5) C321(0.5) H321(0.5) C325(0.5) H325(0.5) C330(0.5) H330(0.5)
5.a Riding coordinates:
 O4(H4A,H4B), O15(H15A,H15B)
5.b Secondary CH2 refined with riding coordinates:
 C320(H32A,H32B), C300(H30A,H30B), C301(H30C,H30D), C302(H30E,H30F)
5.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C19(H19), C22(H22), C23(H23), C26(H26), C30(H30),
 C32(H32), C39(H39), C41(H41), C42(H42), C44(H44), C48(H48), C50(H50), C54(H54),
  C55(H55), C56(H56), C57(H57), C59(H59), C60(H60), C61(H61), C62(H62),
 C64(H64), C65(H65), C68(H68), C70(H70), C76(H76), C82(H82), C84(H84), C87(H87),
  C89(H89), C90(H90), C91(H91), C93(H93), C103(H103), C106(H106), C104(H104),
 C112(H112), C108(H108), C102(H102), C105(H105), C110(H110), C109(H109),
 C113(H113), C117(H117), C115(H115), C118(H118), C116(H116), C202(H202),
 C324(H324), C321(H321), C325(H325), C330(H330), C322(H322)
5.d Fitted hexagon refined as free rotating group:
 C324(C321,C325,C330,C323,C322)
5.e Idealised Me refined as rotating group:
 C200(H20A,H20B,H20C), C201(H20D,H20E,H20F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 -0.05295(2) 0.25633(2) 0.21944(2) 0.04447(18) Uani 1 1 d . . . . .
Cd2 Cd -0.08785(2) 0.15012(2) 0.31194(3) 0.05043(19) Uani 1 1 d . . . . .
Cd3 Cd 0.25881(2) 0.34265(2) 0.82403(3) 0.0710(2) Uani 1 1 d . U . . .
O1 O -0.09967(13) 0.2583(2) 0.2634(3) 0.0608(14) Uani 1 1 d . . . . .
O2 O -0.03335(12) 0.18265(17) 0.2988(2) 0.0486(12) Uani 1 1 d . . . . .
O3 O 0.00016(13) 0.25259(15) 0.3155(2) 0.0455(11) Uani 1 1 d . . . . .
C4 C 0.0530(2) 0.5557(3) 0.7608(4) 0.0533(18) Uani 1 1 d . . . . .
O4 O 0.3101(2) 0.3574(3) 0.7929(5) 0.110(3) Uani 1 1 d . . . . .
H4A H 0.3166 0.3304 0.7801 0.165 Uiso 1 1 d R U . . .
H4B H 0.3291 0.3687 0.8242 0.165 Uiso 1 1 d R U . . .
O5 O -0.10488(13) 0.27123(17) 0.1157(2) 0.0492(12) Uani 1 1 d . . . . .
C9 C -0.00659(18) 0.2099(2) 0.3354(3) 0.0441(16) Uani 1 1 d . . . . .
O6 O -0.08711(13) 0.19585(17) 0.1523(2) 0.0528(13) Uani 1 1 d . . . . .
N5 N 0.09272(17) 0.1491(2) 0.5818(3) 0.0492(15) Uani 1 1 d . . . . .
O7 O -0.12417(15) 0.08068(18) 0.3329(3) 0.0638(15) Uani 1 1 d . . . . .
C14 C 0.16755(18) 0.2469(2) 0.6455(3) 0.0429(15) Uani 1 1 d . . . . .
H14 H 0.1813 0.2699 0.6297 0.051 Uiso 1 1 calc R U . . .
C15 C -0.32278(19) 0.2680(2) -0.0324(3) 0.0439(16) Uani 1 1 d . . . . .
H15 H -0.3222 0.2344 -0.0450 0.053 Uiso 1 1 calc R U . . .
N4 N -0.25920(17) 0.3566(2) 0.0842(3) 0.0527(16) Uani 1 1 d . . . . .
C17 C -0.11007(19) 0.2255(2) 0.1120(3) 0.0451(16) Uani 1 1 d . . . . .
N3 N -0.05037(16) 0.3407(2) 0.2279(3) 0.0499(15) Uani 1 1 d . . . . .
C19 C 0.06097(18) 0.2143(2) 0.5053(3) 0.0426(15) Uani 1 1 d . . . . .
H19 H 0.0727 0.2388 0.5368 0.051 Uiso 1 1 calc R U . . .
C20 C 0.09356(19) 0.0982(2) 0.6014(3) 0.0463(17) Uani 1 1 d . . . . .
O8 O -0.06175(15) 0.07474(17) 0.3540(2) 0.0552(13) Uani 1 1 d . . . . .
C22 C -0.29033(18) 0.2883(2) 0.0145(3) 0.0450(16) Uani 1 1 d . . . . .
H22 H -0.2674 0.2690 0.0316 0.054 Uiso 1 1 calc R U . . .
C23 C 0.0284(3) 0.2462(3) 0.6244(4) 0.067(2) Uani 1 1 d . . . . .
H23 H 0.0366 0.2144 0.6161 0.080 Uiso 1 1 calc R U . . .
C24 C -0.22859(19) 0.3273(2) 0.1258(3) 0.0424(16) Uani 1 1 d . . . . .
C25 C 0.01829(17) 0.1936(2) 0.3993(3) 0.0403(15) Uani 1 1 d . . . . .
C26 C 0.03748(18) 0.2290(2) 0.4447(3) 0.0432(16) Uani 1 1 d . . . . .
H26 H 0.0345 0.2634 0.4342 0.052 Uiso 1 1 calc R U . . .
C27 C -0.2575(2) 0.4087(2) 0.0977(4) 0.054(2) Uani 1 1 d . . . . .
C30 C -0.35627(19) 0.3452(2) -0.0412(3) 0.0442(16) Uani 1 1 d . . . . .
H30 H -0.3782 0.3656 -0.0616 0.053 Uiso 1 1 calc R U . . .
C32 C 0.04907(19) 0.1290(2) 0.4740(3) 0.0493(18) Uani 1 1 d . . . . .
H32 H 0.0536 0.0946 0.4831 0.059 Uiso 1 1 calc R U . . .
C34 C 0.06778(19) 0.1640(2) 0.5209(3) 0.0424(16) Uani 1 1 d . . . . .
O9 O 0.22416(18) 0.3065(2) 0.7319(3) 0.0756(17) Uani 1 1 d . . . . .
C37 C 0.12026(18) 0.1820(2) 0.6245(3) 0.0434(16) Uani 1 1 d . . . . .
C39 C 0.1277(2) 0.0719(3) 0.6222(4) 0.0528(19) Uani 1 1 d . . . . .
H39 H 0.1511 0.0881 0.6258 0.063 Uiso 1 1 calc R U . . .
N1 N -0.06935(19) 0.1886(2) 0.4096(3) 0.0582(16) Uani 1 1 d . . . . .
C41 C 0.14119(19) 0.2154(2) 0.6033(3) 0.0442(16) Uani 1 1 d . . . . .
H41 H 0.1374 0.2166 0.5594 0.053 Uiso 1 1 calc R U . . .
C42 C -0.1908(2) 0.3430(2) 0.1403(3) 0.0488(17) Uani 1 1 d . . . . .
H42 H -0.1857 0.3730 0.1225 0.059 Uiso 1 1 calc R U . . .
C44 C 0.0246(2) 0.1433(2) 0.4156(4) 0.0523(19) Uani 1 1 d . . . . .
H44 H 0.0115 0.1187 0.3852 0.063 Uiso 1 1 calc R U . . .
C45 C 0.17459(19) 0.2461(3) 0.7093(4) 0.0503(18) Uani 1 1 d . . . . .
C46 C 0.09403(19) -0.0016(2) 0.6340(3) 0.0451(16) Uani 1 1 d . . . . .
C47 C 0.2044(2) 0.2811(3) 0.7524(4) 0.056(2) Uani 1 1 d . . . . .
C48 C 0.0596(3) 0.4706(3) 0.8088(4) 0.063(2) Uani 1 1 d . . . . .
H48 H 0.0610 0.4853 0.8478 0.076 Uiso 1 1 calc R U . . .
C50 C -0.32500(19) 0.3642(2) 0.0080(3) 0.0460(17) Uani 1 1 d . . . . .
H50 H -0.3264 0.3969 0.0229 0.055 Uiso 1 1 calc R U . . .
C51 C -0.1331(2) 0.2419(3) 0.2490(4) 0.057(2) Uani 1 1 d . . . . .
C52 C -0.1668(2) 0.2717(2) 0.2079(3) 0.0456(16) Uani 1 1 d . . . . .
C54 C -0.0186(3) 0.3112(3) 0.5983(5) 0.073(2) Uani 1 1 d . . . . .
H54 H -0.0424 0.3250 0.5709 0.087 Uiso 1 1 calc R U . . .
C55 C -0.0505(3) 0.2642(3) 0.4696(4) 0.071(3) Uani 1 1 d . . . . .
H55 H -0.0517 0.2996 0.4704 0.085 Uiso 1 1 calc R U . . .
C56 C 0.0600(2) 0.0253(3) 0.6148(4) 0.0523(18) Uani 1 1 d . . . . .
H56 H 0.0367 0.0095 0.6126 0.063 Uiso 1 1 calc R U . . .
C57 C 0.0596(2) 0.0751(3) 0.5988(4) 0.0556(19) Uani 1 1 d . . . . .
H57 H 0.0361 0.0935 0.5861 0.067 Uiso 1 1 calc R U . . .
C58 C -0.29116(19) 0.3363(2) 0.0364(3) 0.0440(16) Uani 1 1 d . . . . .
C59 C -0.2562(3) 0.4237(3) 0.1556(4) 0.068(2) Uani 1 1 d . . . . .
H59 H -0.2561 0.3996 0.1865 0.082 Uiso 1 1 calc R U . . .
C60 C 0.0513(3) 0.2722(3) 0.6763(4) 0.072(2) Uani 1 1 d . . . . .
H60 H 0.0756 0.2589 0.7026 0.086 Uiso 1 1 calc R U . . .
C61 C -0.16053(19) 0.3151(3) 0.1807(3) 0.0509(18) Uani 1 1 d . . . . .
H61 H -0.1348 0.3261 0.1901 0.061 Uiso 1 1 calc R U . . .
C62 C 0.1282(2) 0.0218(3) 0.6381(4) 0.0524(18) Uani 1 1 d . . . . .
H62 H 0.1518 0.0036 0.6516 0.063 Uiso 1 1 calc R U . . .
O10 O 0.20851(18) 0.2815(3) 0.8107(3) 0.087(2) Uani 1 1 d . . . . .
C64 C -0.0497(2) 0.1639(3) 0.4623(4) 0.0554(19) Uani 1 1 d . . . . .
H64 H -0.0493 0.1285 0.4604 0.066 Uiso 1 1 calc R U . . .
C65 C -0.2352(2) 0.2840(3) 0.1542(4) 0.0554(19) Uani 1 1 d . . . . .
H65 H -0.2610 0.2735 0.1461 0.067 Uiso 1 1 calc R U . . .
C68 C 0.0972(4) 0.2539(4) 0.8770(5) 0.095(4) Uani 1 1 d . . . . .
H68 H 0.0871 0.2257 0.8909 0.115 Uiso 1 1 calc R U . . .
C69 C 0.0395(2) 0.3181(3) 0.6911(4) 0.062(2) Uani 1 1 d . . . . .
C70 C -0.0295(2) 0.1872(3) 0.5212(3) 0.0557(19) Uani 1 1 d . . . . .
H70 H -0.0161 0.1678 0.5578 0.067 Uiso 1 1 calc R U . . .
C71 C -0.0294(2) 0.2381(3) 0.5249(4) 0.059(2) Uani 1 1 d . . . . .
C72 C 0.0544(2) 0.5007(3) 0.7573(4) 0.0542(18) Uani 1 1 d . . . . .
C73 C 0.2548(3) 0.4906(3) 0.8745(5) 0.077(2) Uani 1 1 d . U . . .
C76 C 0.0630(3) 0.4195(3) 0.8056(5) 0.069(2) Uani 1 1 d . . . . .
H76 H 0.0674 0.3999 0.8426 0.083 Uiso 1 1 calc R U . . .
C78 C 0.0600(2) 0.3967(3) 0.7499(4) 0.059(2) Uani 1 1 d . . . . .
C81 C 0.2536(3) 0.4375(3) 0.8568(6) 0.088(3) Uani 1 1 d . U . . .
C82 C 0.1266(2) 0.1810(3) 0.6890(3) 0.0548(19) Uani 1 1 d . . . . .
H82 H 0.1124 0.1586 0.7044 0.066 Uiso 1 1 calc R U . . .
C84 C 0.0745(3) 0.2776(4) 0.8234(5) 0.084(3) Uani 1 1 d . . . . .
H84 H 0.0491 0.2655 0.8005 0.101 Uiso 1 1 calc R U . . .
N6 N 0.0632(2) 0.3446(2) 0.7455(4) 0.071(2) Uani 1 1 d . . . . .
C87 C 0.0040(3) 0.3369(3) 0.6521(5) 0.080(3) Uani 1 1 d . . . . .
H87 H -0.0049 0.3677 0.6624 0.096 Uiso 1 1 calc R U . . .
C89 C 0.0509(3) 0.4776(3) 0.6997(5) 0.075(2) Uani 1 1 d . . . . .
H89 H 0.0466 0.4973 0.6628 0.089 Uiso 1 1 calc R U . . .
C90 C 0.1536(2) 0.2124(3) 0.7311(4) 0.059(2) Uani 1 1 d . . . . .
H90 H 0.1578 0.2109 0.7752 0.071 Uiso 1 1 calc R U . . .
C91 C -0.2570(3) 0.4431(3) 0.0519(4) 0.080(3) Uani 1 1 d . . . . .
H91 H -0.2572 0.4327 0.0115 0.096 Uiso 1 1 calc R U . . .
C93 C -0.0693(3) 0.2393(3) 0.4148(4) 0.071(2) Uani 1 1 d . . . . .
H93 H -0.0833 0.2582 0.3780 0.085 Uiso 1 1 calc R U . . .
N2 N 0.2976(2) 0.3003(3) 0.9109(4) 0.083(2) Uani 1 1 d . . . . .
C96 C 0.1575(3) 0.2450(4) 0.9726(6) 0.087(3) Uani 1 1 d . U . . .
C98 C 0.0873(3) 0.3177(3) 0.8025(4) 0.067(2) Uani 1 1 d . . . . .
O11 O -0.14005(17) 0.2002(2) 0.2689(3) 0.0775(18) Uani 1 1 d . . . . .
C101 C -0.35582(18) 0.2958(2) -0.0610(3) 0.0403(15) Uani 1 1 d . . . . .
C100 C -0.0935(2) 0.0563(3) 0.3497(3) 0.0485(17) Uani 1 1 d . . . . .
C103 C -0.2048(2) 0.2563(3) 0.1939(4) 0.060(2) Uani 1 1 d . . . . .
H103 H -0.2098 0.2264 0.2119 0.072 Uiso 1 1 calc R U . . .
C107 C -0.0065(2) 0.2647(3) 0.5839(4) 0.058(2) Uani 1 1 d . . . . .
O12 O 0.2509(3) 0.4254(3) 0.8023(4) 0.115(3) Uani 1 1 d . U . . .
O13 O 0.2539(3) 0.4048(3) 0.8963(4) 0.113(2) Uani 1 1 d . U . . .
C106 C 0.0539(3) 0.4267(3) 0.6967(5) 0.084(3) Uani 1 1 d . . . . .
H106 H 0.0516 0.4116 0.6575 0.101 Uiso 1 1 calc R U . . .
C104 C -0.0636(3) 0.3701(3) 0.1783(4) 0.087(3) Uani 1 1 d . . . . .
H104 H -0.0726 0.3550 0.1374 0.104 Uiso 1 1 calc R U . . .
C49 C 0.1338(3) 0.2686(4) 0.9118(5) 0.081(2) Uani 1 1 d . U . . .
C112 C 0.2562(3) 0.5066(3) 0.9322(5) 0.082(3) Uani 1 1 d . U . . .
H112 H 0.2566 0.4824 0.9632 0.099 Uiso 1 1 calc R U . . .
C108 C 0.0655(3) 0.5788(3) 0.8192(5) 0.086(3) Uani 1 1 d . . . . .
H108 H 0.0753 0.5598 0.8572 0.104 Uiso 1 1 calc R U . . .
C102 C -0.2552(3) 0.4744(3) 0.1701(5) 0.074(3) Uani 1 1 d . . . . .
H102 H -0.2547 0.4848 0.2106 0.089 Uiso 1 1 calc R U . . .
C105 C -0.0383(4) 0.3633(4) 0.2849(5) 0.103(4) Uani 1 1 d . . . . .
H105 H -0.0302 0.3434 0.3222 0.124 Uiso 1 1 calc R U . . .
C110 C 0.1485(3) 0.3073(5) 0.8866(6) 0.101(4) Uani 1 1 d . . . . .
H110 H 0.1748 0.3166 0.9067 0.121 Uiso 1 1 calc R U . . .
C109 C 0.0371(4) 0.5861(4) 0.7088(5) 0.103(4) Uani 1 1 d . . . . .
H109 H 0.0251 0.5717 0.6679 0.123 Uiso 1 1 calc R U . . .
C113 C 0.3363(3) 0.3022(5) 0.9312(6) 0.115(4) Uani 1 1 d . . . . .
H113 H 0.3486 0.3184 0.9064 0.138 Uiso 1 1 calc R U . . .
C117 C 0.1251(4) 0.3329(4) 0.8319(6) 0.101(4) Uani 1 1 d . . . . .
H117 H 0.1350 0.3601 0.8157 0.121 Uiso 1 1 calc R U . . .
C115 C 0.3577(3) 0.2806(6) 0.9877(7) 0.122(5) Uani 1 1 d . . . . .
H115 H 0.3850 0.2831 1.0013 0.147 Uiso 1 1 calc R U . . .
C118 C 0.1972(4) 0.2521(5) 1.0019(7) 0.118(3) Uani 1 1 d . U . . .
H118 H 0.2100 0.2758 0.9856 0.142 Uiso 1 1 calc R U . . .
C116 C 0.2826(4) 0.2754(9) 0.9456(9) 0.201(11) Uani 1 1 d . . . . .
H116 H 0.2553 0.2764 0.9333 0.242 Uiso 1 1 calc R U . . .
N100 N 0.2632(4) 0.3883(6) 0.6219(6) 0.134(5) Uani 1 1 d . . . . .
O14 O 0.3268(4) 0.4133(5) 0.6635(7) 0.189(6) Uani 1 1 d . . . . .
C202 C 0.3002(6) 0.3810(6) 0.6329(8) 0.128(5) Uani 1 1 d . . . . .
H202 H 0.3077 0.3512 0.6182 0.154 Uiso 1 1 calc R U . . .
C200 C 0.2355(6) 0.3497(6) 0.5847(10) 0.167(8) Uani 1 1 d . . . . .
H20A H 0.2495 0.3187 0.5846 0.250 Uiso 1 1 calc R U . . .
H20B H 0.2225 0.3612 0.5408 0.250 Uiso 1 1 calc R U . . .
H20C H 0.2162 0.3436 0.6040 0.250 Uiso 1 1 calc R U . . .
C201 C 0.2510(7) 0.4298(10) 0.6432(13) 0.271(17) Uani 1 1 d . . . . .
H20D H 0.2346 0.4495 0.6068 0.406 Uiso 1 1 calc R U . . .
H20E H 0.2734 0.4496 0.6688 0.406 Uiso 1 1 calc R U . . .
H20F H 0.2361 0.4201 0.6692 0.406 Uiso 1 1 calc R U . . .
O15 O -0.10153(19) 0.1183(2) 0.2130(3) 0.0796(19) Uani 1 1 d . . . . .
H15A H -0.1019 0.1417 0.1874 0.119 Uiso 1 1 d R U . . .
H15B H -0.1235 0.1043 0.2006 0.119 Uiso 1 1 d R U . . .
C320 C 0.8603(15) 0.4291(18) 0.9973(16) 0.236(10) Uani 0.5 1 d D U P . .
H32A H 0.8841 0.4478 1.0213 0.283 Uiso 0.5 1 calc R U P . .
H32B H 0.8379 0.4489 0.9977 0.283 Uiso 0.5 1 calc R U P . .
N200 N 0.8574(12) 0.4224(14) 0.9260(13) 0.235(8) Uani 0.5 1 d D U P . .
C300 C 0.8705(14) 0.3432(19) 0.988(2) 0.217(10) Uani 0.5 1 d D U P . .
H30A H 0.8526 0.3145 0.9787 0.261 Uiso 0.5 1 calc R U P . .
H30B H 0.8970 0.3305 1.0096 0.261 Uiso 0.5 1 calc R U P . .
C301 C 0.8609(14) 0.3788(17) 1.030(2) 0.222(10) Uani 0.5 1 d D U P . .
H30C H 0.8808 0.3784 1.0738 0.266 Uiso 0.5 1 calc R U P . .
H30D H 0.8354 0.3712 1.0327 0.266 Uiso 0.5 1 calc R U P . .
C302 C 0.8674(14) 0.3678(16) 0.925(2) 0.234(9) Uani 0.5 1 d D U P . .
H30E H 0.8923 0.3646 0.9184 0.280 Uiso 0.5 1 calc R U P . .
H30F H 0.8472 0.3511 0.8886 0.280 Uiso 0.5 1 calc R U P . .
C324 C 0.8415(8) 0.4353(13) 0.7510(10) 0.243(9) Uani 0.5 1 d DG U P . .
H324 H 0.8363 0.4145 0.7148 0.292 Uiso 0.5 1 calc R U P . .
C321 C 0.8388(9) 0.4867(14) 0.7438(13) 0.245(9) Uani 0.5 1 d DG U P . .
H321 H 0.8318 0.5011 0.7027 0.294 Uiso 0.5 1 calc R U P . .
C325 C 0.8464(10) 0.5172(9) 0.7967(18) 0.250(9) Uani 0.5 1 d DG U P . .
H325 H 0.8445 0.5523 0.7918 0.299 Uiso 0.5 1 calc R U P . .
C330 C 0.8566(8) 0.4961(9) 0.8569(15) 0.243(9) Uani 0.5 1 d DG U P . .
H330 H 0.8617 0.5169 0.8931 0.292 Uiso 0.5 1 calc R U P . .
C323 C 0.8593(6) 0.4447(9) 0.8641(10) 0.247(8) Uani 1 1 d DG U . . .
C322 C 0.8517(6) 0.4143(8) 0.8111(12) 0.243(8) Uani 1 1 d DG U . . .
H322 H 0.8535 0.3792 0.8160 0.292 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
Cd1 O1 2.298(6) . ?
Cd1 O2 2.590(4) . ?
Cd1 O3 2.372(5) 2 ?
Cd1 O3 2.340(4) . ?
Cd1 O5 2.462(4) . ?
Cd1 O6 2.267(4) . ?
Cd1 C17 2.703(6) . ?
Cd1 N3 2.273(5) . ?
Cd2 O2 2.325(5) . ?
Cd2 O7 2.449(5) . ?
Cd2 O8 2.295(4) . ?
Cd2 N1 2.302(7) . ?
Cd2 O11 2.268(5) . ?
Cd2 O15 2.270(6) . ?
Cd3 O4 2.297(8) . ?
Cd3 O9 2.229(6) . ?
Cd3 C47 2.654(8) . ?
Cd3 O10 2.423(7) . ?
Cd3 N2 2.270(8) . ?
Cd3 O12 2.271(7) . ?
Cd3 O13 2.390(8) . ?
O1 C51 1.245(10) . ?
O2 C9 1.267(7) . ?
O3 Cd1 2.372(5) 2 ?
O3 C9 1.289(8) . ?
C4 C72 1.482(10) . ?
C4 C108 1.377(11) . ?
C4 C109 1.372(12) . ?
O4 H4A 0.8495 . ?
O4 H4B 0.8500 . ?
O5 C17 1.241(8) . ?
C9 C25 1.467(9) . ?
O6 C17 1.273(8) . ?
N5 C20 1.434(8) . ?
N5 C34 1.405(8) . ?
N5 C37 1.427(8) . ?
O7 C100 1.248(9) . ?
C14 H14 0.9500 . ?
C14 C41 1.378(9) . ?
C14 C45 1.369(11) . ?
C15 H15 0.9500 . ?
C15 C22 1.392(9) . ?
C15 C101 1.379(9) . ?
N4 C24 1.420(8) . ?
N4 C27 1.427(8) . ?
N4 C58 1.391(8) . ?
C17 C101 1.480(8) 7_455 ?
N3 C104 1.312(10) . ?
N3 C105 1.343(11) . ?
C19 H19 0.9500 . ?
C19 C26 1.384(9) . ?
C19 C34 1.396(9) . ?
C20 C39 1.375(10) . ?
C20 C57 1.390(10) . ?
O8 C100 1.252(9) . ?
C22 H22 0.9500 . ?
C22 C58 1.385(9) . ?
C23 H23 0.9500 . ?
C23 C60 1.362(12) . ?
C23 C107 1.376(11) . ?
C24 C42 1.387(10) . ?
C24 C65 1.392(10) . ?
C25 C26 1.390(9) . ?
C25 C44 1.395(9) . ?
C26 H26 0.9500 . ?
C27 C59 1.355(11) . ?
C27 C91 1.393(12) . ?
C30 H30 0.9500 . ?
C30 C50 1.377(9) . ?
C30 C101 1.403(9) . ?
C32 H32 0.9500 . ?
C32 C34 1.396(9) . ?
C32 C44 1.355(9) . ?
O9 C47 1.213(10) . ?
C37 C41 1.382(10) . ?
C37 C82 1.390(10) . ?
C39 H39 0.9500 . ?
C39 C62 1.391(10) . ?
N1 C64 1.325(9) . ?
N1 C93 1.368(10) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C42 C61 1.381(9) . ?
C44 H44 0.9500 . ?
C45 C47 1.505(10) . ?
C45 C90 1.401(11) . ?
C46 C56 1.382(10) . ?
C46 C62 1.391(10) . ?
C46 C100 1.515(9) 5_556 ?
C47 O10 1.269(10) . ?
C48 H48 0.9500 . ?
C48 C72 1.370(12) . ?
C48 C76 1.383(11) . ?
C50 H50 0.9500 . ?
C50 C58 1.402(9) . ?
C51 C52 1.489(9) . ?
C51 O11 1.269(9) . ?
C52 C61 1.377(10) . ?
C52 C103 1.394(10) . ?
C54 H54 0.9500 . ?
C54 C87 1.382(13) . ?
C54 C107 1.405(11) . ?
C55 H55 0.9500 . ?
C55 C71 1.395(11) . ?
C55 C93 1.354(12) . ?
C56 H56 0.9500 . ?
C56 C57 1.385(9) . ?
C57 H57 0.9500 . ?
C59 H59 0.9500 . ?
C59 C102 1.399(11) . ?
C60 H60 0.9500 . ?
C60 C69 1.390(11) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C64 H64 0.9500 . ?
C64 C70 1.411(10) . ?
C65 H65 0.9500 . ?
C65 C103 1.374(10) . ?
C68 H68 0.9500 . ?
C68 C84 1.356(14) . ?
C68 C49 1.357(14) . ?
C69 N6 1.413(10) . ?
C69 C87 1.387(12) . ?
C70 H70 0.9500 . ?
C70 C71 1.371(10) . ?
C71 C107 1.478(11) . ?
C72 C89 1.404(12) . ?
C73 C81 1.478(11) . ?
C73 C112 1.357(14) . ?
C73 C102 1.381(14) 5_566 ?
C76 H76 0.9500 . ?
C76 C78 1.367(12) . ?
C78 N6 1.410(9) . ?
C78 C106 1.395(13) . ?
C81 O12 1.242(14) . ?
C81 O13 1.250(13) . ?
C82 H82 0.9500 . ?
C82 C90 1.384(10) . ?
C84 H84 0.9500 . ?
C84 C98 1.331(14) . ?
N6 C98 1.460(11) . ?
C87 H87 0.9500 . ?
C89 H89 0.9500 . ?
C89 C106 1.378(12) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C91 C112 1.398(11) 5_566 ?
C93 H93 0.9500 . ?
N2 C113 1.342(14) . ?
N2 C116 1.300(17) . ?
C96 C49 1.477(15) . ?
C96 C115 1.405(17) 7_557 ?
C96 C118 1.390(16) . ?
C98 C117 1.379(15) . ?
C101 C17 1.480(8) 7_455 ?
C100 C46 1.515(9) 5_556 ?
C103 H103 0.9500 . ?
C106 H106 0.9500 . ?
C104 H104 0.9500 . ?
C104 C108 1.376(11) 5_566 ?
C49 C110 1.389(16) . ?
C112 C91 1.398(11) 5_566 ?
C112 H112 0.9500 . ?
C108 C104 1.377(11) 5_566 ?
C108 H108 0.9500 . ?
C102 C73 1.381(14) 5_566 ?
C102 H102 0.9500 . ?
C105 H105 0.9500 . ?
C105 C109 1.366(13) 5_566 ?
C110 H110 0.9500 . ?
C110 C117 1.402(16) . ?
C109 C105 1.366(13) 5_566 ?
C109 H109 0.9500 . ?
C113 H113 0.9500 . ?
C113 C115 1.361(16) . ?
C117 H117 0.9500 . ?
C115 C96 1.405(17) 7_557 ?
C115 H115 0.9500 . ?
C118 H118 0.9500 . ?
C118 C116 1.365(19) 7_557 ?
C116 C118 1.365(19) 7_557 ?
C116 H116 0.9500 . ?
N100 C202 1.317(19) . ?
N100 C200 1.49(2) . ?
N100 C201 1.36(2) . ?
O14 C202 1.307(19) . ?
C202 H202 0.9500 . ?
C200 H20A 0.9800 . ?
C200 H20B 0.9800 . ?
C200 H20C 0.9800 . ?
C201 H20D 0.9800 . ?
C201 H20E 0.9800 . ?
C201 H20F 0.9800 . ?
O15 H15A 0.8501 . ?
O15 H15B 0.8498 . ?
C320 H32A 0.9900 . ?
C320 H32B 0.9900 . ?
C320 N200 1.584(19) . ?
C320 C301 1.54(2) . ?
N200 C302 1.52(2) . ?
N200 C323 1.547(17) . ?
C300 H30A 0.9900 . ?
C300 H30B 0.9900 . ?
C300 C301 1.49(2) . ?
C300 C302 1.54(2) . ?
C301 H30C 0.9900 . ?
C301 H30D 0.9900 . ?
C302 H30E 0.9900 . ?
C302 H30F 0.9900 . ?
C324 H324 0.9500 . ?
C324 C321 1.3900 . ?
C324 C322 1.3900 . ?
C321 H321 0.9500 . ?
C321 C325 1.3900 . ?
C325 H325 0.9500 . ?
C325 C330 1.3900 . ?
C330 H330 0.9500 . ?
C330 C323 1.3900 . ?
C323 C322 1.3900 . ?
C322 H322 0.9500 . ?

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
O1 Cd1 O2 77.46(17) . . ?
O1 Cd1 O3 174.21(16) . 2 ?
O1 Cd1 O3 96.62(18) . . ?
O1 Cd1 O5 87.39(17) . . ?
O1 Cd1 C17 85.7(2) . . ?
O2 Cd1 C17 108.46(17) . . ?
O3 Cd1 O2 98.13(15) 2 . ?
O3 Cd1 O2 52.96(14) . . ?
O3 Cd1 O3 77.66(19) . 2 ?
O3 Cd1 O5 171.97(15) . . ?
O3 Cd1 O5 98.40(16) 2 . ?
O3 Cd1 C17 99.33(19) 2 . ?
O3 Cd1 C17 159.63(17) . . ?
O5 Cd1 O2 134.97(14) . . ?
O5 Cd1 C17 27.31(17) . . ?
O6 Cd1 O1 88.8(2) . . ?
O6 Cd1 O2 82.08(15) . . ?
O6 Cd1 O3 94.37(17) . 2 ?
O6 Cd1 O3 131.67(15) . . ?
O6 Cd1 O5 55.13(15) . . ?
O6 Cd1 C17 27.97(18) . . ?
O6 Cd1 N3 140.06(18) . . ?
N3 Cd1 O1 87.5(2) . . ?
N3 Cd1 O2 135.30(18) . . ?
N3 Cd1 O3 93.20(19) . 2 ?
N3 Cd1 O3 88.24(17) . . ?
N3 Cd1 O5 84.98(17) . . ?
N3 Cd1 C17 112.10(19) . . ?
O2 Cd2 O7 151.64(17) . . ?
O8 Cd2 O2 97.37(17) . . ?
O8 Cd2 O7 55.09(17) . . ?
O8 Cd2 N1 93.8(2) . . ?
N1 Cd2 O2 89.2(2) . . ?
N1 Cd2 O7 98.5(2) . . ?
O11 Cd2 O2 111.84(19) . . ?
O11 Cd2 O7 95.06(19) . . ?
O11 Cd2 O8 150.1(2) . . ?
O11 Cd2 N1 93.0(2) . . ?
O11 Cd2 O15 87.4(2) . . ?
O15 Cd2 O2 84.6(2) . . ?
O15 Cd2 O7 88.0(2) . . ?
O15 Cd2 O8 89.1(2) . . ?
O15 Cd2 N1 173.4(2) . . ?
O4 Cd3 C47 117.0(3) . . ?
O4 Cd3 O10 140.3(2) . . ?
O4 Cd3 O13 111.7(3) . . ?
O9 Cd3 O4 92.9(3) . . ?
O9 Cd3 C47 27.0(2) . . ?
O9 Cd3 O10 55.5(2) . . ?
O9 Cd3 N2 123.7(3) . . ?
O9 Cd3 O12 103.9(3) . . ?
O9 Cd3 O13 141.2(3) . . ?
O10 Cd3 C47 28.5(2) . . ?
N2 Cd3 O4 90.9(3) . . ?
N2 Cd3 C47 108.4(3) . . ?
N2 Cd3 O10 89.1(3) . . ?
N2 Cd3 O13 86.7(3) . . ?
O12 Cd3 O4 79.7(3) . . ?
O12 Cd3 C47 118.0(3) . . ?
O12 Cd3 O10 127.1(3) . . ?
O12 Cd3 N2 131.9(3) . . ?
O12 Cd3 O13 55.1(3) . . ?
O13 Cd3 C47 128.2(3) . . ?
O13 Cd3 O10 107.9(3) . . ?
C51 O1 Cd1 136.2(5) . . ?
Cd2 O2 Cd1 109.80(16) . . ?
C9 O2 Cd1 87.9(4) . . ?
C9 O2 Cd2 130.3(5) . . ?
Cd1 O3 Cd1 102.13(19) . 2 ?
C9 O3 Cd1 116.4(4) . 2 ?
C9 O3 Cd1 98.9(4) . . ?
C108 C4 C72 119.6(7) . . ?
C109 C4 C72 124.1(7) . . ?
C109 C4 C108 116.1(7) . . ?
Cd3 O4 H4A 109.2 . . ?
Cd3 O4 H4B 109.7 . . ?
H4A O4 H4B 109.5 . . ?
C17 O5 Cd1 87.2(4) . . ?
O2 C9 O3 119.6(6) . . ?
O2 C9 C25 121.9(6) . . ?
O3 C9 C25 118.5(5) . . ?
C17 O6 Cd1 95.4(4) . . ?
C34 N5 C20 120.4(5) . . ?
C34 N5 C37 122.5(5) . . ?
C37 N5 C20 117.0(5) . . ?
C100 O7 Cd2 87.2(4) . . ?
C41 C14 H14 118.9 . . ?
C45 C14 H14 118.9 . . ?
C45 C14 C41 122.1(6) . . ?
C22 C15 H15 119.4 . . ?
C101 C15 H15 119.4 . . ?
C101 C15 C22 121.3(6) . . ?
C24 N4 C27 116.1(5) . . ?
C58 N4 C24 123.0(5) . . ?
C58 N4 C27 120.6(5) . . ?
O5 C17 Cd1 65.5(3) . . ?
O5 C17 O6 121.6(6) . . ?
O5 C17 C101 120.1(6) . 7_455 ?
O6 C17 Cd1 56.6(3) . . ?
O6 C17 C101 118.2(6) . 7_455 ?
C101 C17 Cd1 169.7(5) 7_455 . ?
C104 N3 Cd1 122.5(5) . . ?
C104 N3 C105 115.9(7) . . ?
C105 N3 Cd1 121.4(5) . . ?
C26 C19 H19 119.4 . . ?
C26 C19 C34 121.1(6) . . ?
C34 C19 H19 119.4 . . ?
C39 C20 N5 120.6(6) . . ?
C39 C20 C57 119.8(6) . . ?
C57 C20 N5 119.7(6) . . ?
C100 O8 Cd2 94.2(4) . . ?
C15 C22 H22 119.7 . . ?
C58 C22 C15 120.6(6) . . ?
C58 C22 H22 119.7 . . ?
C60 C23 H23 119.1 . . ?
C60 C23 C107 121.8(7) . . ?
C107 C23 H23 119.1 . . ?
C42 C24 N4 119.0(6) . . ?
C42 C24 C65 118.7(6) . . ?
C65 C24 N4 122.3(6) . . ?
C26 C25 C9 119.3(5) . . ?
C26 C25 C44 118.4(6) . . ?
C44 C25 C9 122.3(6) . . ?
C19 C26 C25 120.1(6) . . ?
C19 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C59 C27 N4 118.7(7) . . ?
C59 C27 C91 121.0(7) . . ?
C91 C27 N4 120.2(7) . . ?
C50 C30 H30 119.9 . . ?
C50 C30 C101 120.1(6) . . ?
C101 C30 H30 119.9 . . ?
C34 C32 H32 119.4 . . ?
C44 C32 H32 119.4 . . ?
C44 C32 C34 121.2(6) . . ?
C19 C34 N5 121.1(6) . . ?
C19 C34 C32 117.7(6) . . ?
C32 C34 N5 121.2(6) . . ?
C47 O9 Cd3 96.4(5) . . ?
C41 C37 N5 121.6(6) . . ?
C41 C37 C82 118.3(6) . . ?
C82 C37 N5 120.1(6) . . ?
C20 C39 H39 119.7 . . ?
C20 C39 C62 120.7(6) . . ?
C62 C39 H39 119.7 . . ?
C64 N1 Cd2 120.6(5) . . ?
C64 N1 C93 116.1(7) . . ?
C93 N1 Cd2 121.4(5) . . ?
C14 C41 C37 120.5(7) . . ?
C14 C41 H41 119.8 . . ?
C37 C41 H41 119.8 . . ?
C24 C42 H42 120.0 . . ?
C61 C42 C24 120.1(6) . . ?
C61 C42 H42 120.0 . . ?
C25 C44 H44 119.4 . . ?
C32 C44 C25 121.3(6) . . ?
C32 C44 H44 119.4 . . ?
C14 C45 C47 118.9(7) . . ?
C14 C45 C90 117.7(6) . . ?
C90 C45 C47 123.4(7) . . ?
C56 C46 C62 119.5(6) . . ?
C56 C46 C100 119.5(6) . 5_556 ?
C62 C46 C100 121.0(6) . 5_556 ?
O9 C47 Cd3 56.6(4) . . ?
O9 C47 C45 120.6(8) . . ?
O9 C47 O10 122.2(7) . . ?
C45 C47 Cd3 177.0(6) . . ?
O10 C47 Cd3 65.6(4) . . ?
O10 C47 C45 117.2(8) . . ?
C72 C48 H48 119.1 . . ?
C72 C48 C76 121.9(8) . . ?
C76 C48 H48 119.1 . . ?
C30 C50 H50 119.2 . . ?
C30 C50 C58 121.5(6) . . ?
C58 C50 H50 119.2 . . ?
O1 C51 C52 120.4(7) . . ?
O1 C51 O11 122.2(7) . . ?
O11 C51 C52 117.4(7) . . ?
C61 C52 C51 119.3(7) . . ?
C61 C52 C103 118.3(6) . . ?
C103 C52 C51 122.3(7) . . ?
C87 C54 H54 119.9 . . ?
C87 C54 C107 120.3(8) . . ?
C107 C54 H54 119.9 . . ?
C71 C55 H55 119.9 . . ?
C93 C55 H55 119.9 . . ?
C93 C55 C71 120.1(7) . . ?
C46 C56 H56 119.6 . . ?
C46 C56 C57 120.7(6) . . ?
C57 C56 H56 119.6 . . ?
C20 C57 C56 119.7(6) . . ?
C20 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
N4 C58 C50 120.9(6) . . ?
C22 C58 N4 121.2(6) . . ?
C22 C58 C50 117.9(6) . . ?
C27 C59 H59 119.8 . . ?
C27 C59 C102 120.3(9) . . ?
C102 C59 H59 119.8 . . ?
C23 C60 H60 119.7 . . ?
C23 C60 C69 120.6(8) . . ?
C69 C60 H60 119.7 . . ?
C42 C61 H61 119.2 . . ?
C52 C61 C42 121.5(7) . . ?
C52 C61 H61 119.2 . . ?
C39 C62 C46 119.6(6) . . ?
C39 C62 H62 120.2 . . ?
C46 C62 H62 120.2 . . ?
C47 O10 Cd3 85.9(5) . . ?
N1 C64 H64 118.3 . . ?
N1 C64 C70 123.5(7) . . ?
C70 C64 H64 118.3 . . ?
C24 C65 H65 119.6 . . ?
C103 C65 C24 120.7(7) . . ?
C103 C65 H65 119.6 . . ?
C84 C68 H68 118.5 . . ?
C49 C68 H68 118.5 . . ?
C49 C68 C84 123.1(12) . . ?
C60 C69 N6 120.3(8) . . ?
C87 C69 C60 118.7(8) . . ?
C87 C69 N6 121.0(7) . . ?
C64 C70 H70 120.4 . . ?
C71 C70 C64 119.3(7) . . ?
C71 C70 H70 120.4 . . ?
C55 C71 C107 120.9(7) . . ?
C70 C71 C55 117.4(7) . . ?
C70 C71 C107 121.7(7) . . ?
C48 C72 C4 122.7(7) . . ?
C48 C72 C89 117.6(7) . . ?
C89 C72 C4 119.6(7) . . ?
C112 C73 C81 123.4(10) . . ?
C112 C73 C102 118.7(8) . 5_566 ?
C102 C73 C81 117.9(9) 5_566 . ?
C48 C76 H76 119.5 . . ?
C78 C76 C48 121.0(9) . . ?
C78 C76 H76 119.5 . . ?
C76 C78 N6 121.9(8) . . ?
C76 C78 C106 117.8(7) . . ?
C106 C78 N6 120.3(7) . . ?
O12 C81 C73 120.2(11) . . ?
O12 C81 O13 120.1(9) . . ?
O13 C81 C73 119.6(11) . . ?
C37 C82 H82 119.6 . . ?
C90 C82 C37 120.8(7) . . ?
C90 C82 H82 119.6 . . ?
C68 C84 H84 119.7 . . ?
C98 C84 C68 120.6(10) . . ?
C98 C84 H84 119.7 . . ?
C69 N6 C98 120.2(6) . . ?
C78 N6 C69 121.2(7) . . ?
C78 N6 C98 118.0(7) . . ?
C54 C87 C69 120.5(8) . . ?
C54 C87 H87 119.8 . . ?
C69 C87 H87 119.8 . . ?
C72 C89 H89 119.9 . . ?
C106 C89 C72 120.1(9) . . ?
C106 C89 H89 119.9 . . ?
C45 C90 H90 119.7 . . ?
C82 C90 C45 120.5(7) . . ?
C82 C90 H90 119.7 . . ?
C27 C91 H91 121.4 . . ?
C27 C91 C112 117.1(9) . 5_566 ?
C112 C91 H91 121.4 5_566 . ?
N1 C93 H93 118.2 . . ?
C55 C93 N1 123.7(8) . . ?
C55 C93 H93 118.2 . . ?
C113 N2 Cd3 122.5(9) . . ?
C116 N2 Cd3 120.2(8) . . ?
C116 N2 C113 117.2(10) . . ?
C115 C96 C49 124.2(10) 7_557 . ?
C118 C96 C49 123.4(12) . . ?
C118 C96 C115 111.7(11) . 7_557 ?
C84 C98 N6 121.9(9) . . ?
C84 C98 C117 120.2(9) . . ?
C117 C98 N6 117.7(9) . . ?
C51 O11 Cd2 115.0(5) . . ?
C15 C101 C17 121.2(6) . 7_455 ?
C15 C101 C30 118.4(6) . . ?
C30 C101 C17 120.5(6) . 7_455 ?
O7 C100 O8 123.2(6) . . ?
O7 C100 C46 119.4(7) . 5_556 ?
O8 C100 C46 117.4(6) . 5_556 ?
C52 C103 H103 119.7 . . ?
C65 C103 C52 120.6(7) . . ?
C65 C103 H103 119.7 . . ?
C23 C107 C54 118.1(8) . . ?
C23 C107 C71 121.1(7) . . ?
C54 C107 C71 120.7(7) . . ?
C81 O12 Cd3 94.9(7) . . ?
C81 O13 Cd3 89.1(7) . . ?
C78 C106 H106 119.3 . . ?
C89 C106 C78 121.5(9) . . ?
C89 C106 H106 119.3 . . ?
N3 C104 H104 117.5 . . ?
N3 C104 C108 125.0(8) . 5_566 ?
C108 C104 H104 117.5 5_566 . ?
C68 C49 C96 122.9(11) . . ?
C68 C49 C110 116.2(10) . . ?
C110 C49 C96 120.9(10) . . ?
C73 C112 C91 122.9(10) . 5_566 ?
C73 C112 H112 118.5 . . ?
C91 C112 H112 118.5 5_566 . ?
C4 C108 H108 120.5 . . ?
C104 C108 C4 119.0(8) 5_566 . ?
C104 C108 H108 120.5 5_566 . ?
C59 C102 H102 120.0 . . ?
C73 C102 C59 119.9(9) 5_566 . ?
C73 C102 H102 120.0 5_566 . ?
N3 C105 H105 118.8 . . ?
N3 C105 C109 122.5(9) . 5_566 ?
C109 C105 H105 118.8 5_566 . ?
C49 C110 H110 119.4 . . ?
C117 C110 C49 121.2(11) . . ?
C117 C110 H110 119.4 . . ?
C4 C109 C105 121.1(9) . 5_566 ?
C4 C109 H109 119.5 . . ?
C105 C109 H109 119.5 5_566 . ?
N2 C113 H113 120.3 . . ?
N2 C113 C115 119.3(13) . . ?
C115 C113 H113 120.3 . . ?
C98 C117 H117 120.9 . . ?
C110 C117 C98 118.2(11) . . ?
C110 C117 H117 120.9 . . ?
C96 C115 H115 117.6 7_557 . ?
C113 C115 C96 124.9(11) . 7_557 ?
C113 C115 H115 117.6 . . ?
C96 C118 H118 120.3 . . ?
C116 C118 C96 119.4(14) 7_557 . ?
C116 C118 H118 120.3 7_557 . ?
N2 C116 C118 125.4(12) . 7_557 ?
N2 C116 H116 117.3 . . ?
C118 C116 H116 117.3 7_557 . ?
C202 N100 C200 117.6(15) . . ?
C202 N100 C201 121.1(19) . . ?
C201 N100 C200 121.3(18) . . ?
N100 C202 H202 118.7 . . ?
O14 C202 N100 122.6(16) . . ?
O14 C202 H202 118.7 . . ?
N100 C200 H20A 109.5 . . ?
N100 C200 H20B 109.5 . . ?
N100 C200 H20C 109.5 . . ?
H20A C200 H20B 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
N100 C201 H20D 109.5 . . ?
N100 C201 H20E 109.5 . . ?
N100 C201 H20F 109.5 . . ?
H20D C201 H20E 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
Cd2 O15 H15A 109.5 . . ?
Cd2 O15 H15B 109.4 . . ?
H15A O15 H15B 109.5 . . ?
H32A C320 H32B 107.9 . . ?
N200 C320 H32A 109.2 . . ?
N200 C320 H32B 109.2 . . ?
C301 C320 H32A 109.2 . . ?
C301 C320 H32B 109.2 . . ?
C301 C320 N200 112(4) . . ?
C302 N200 C320 102(3) . . ?
C302 N200 C323 105(3) . . ?
C323 N200 C320 150(3) . . ?
H30A C300 H30B 108.0 . . ?
C301 C300 H30A 109.3 . . ?
C301 C300 H30B 109.3 . . ?
C301 C300 C302 112(4) . . ?
C302 C300 H30A 109.3 . . ?
C302 C300 H30B 109.3 . . ?
C320 C301 H30C 111.3 . . ?
C320 C301 H30D 111.3 . . ?
C300 C301 C320 102(4) . . ?
C300 C301 H30C 111.3 . . ?
C300 C301 H30D 111.3 . . ?
H30C C301 H30D 109.2 . . ?
N200 C302 C300 109(4) . . ?
N200 C302 H30E 109.8 . . ?
N200 C302 H30F 109.8 . . ?
C300 C302 H30E 109.8 . . ?
C300 C302 H30F 109.8 . . ?
H30E C302 H30F 108.3 . . ?
C321 C324 H324 120.0 . . ?
C321 C324 C322 120.0 . . ?
C322 C324 H324 120.0 . . ?
C324 C321 H321 120.0 . . ?
C324 C321 C325 120.0 . . ?
C325 C321 H321 120.0 . . ?
C321 C325 H325 120.0 . . ?
C321 C325 C330 120.0 . . ?
C330 C325 H325 120.0 . . ?
C325 C330 H330 120.0 . . ?
C323 C330 C325 120.0 . . ?
C323 C330 H330 120.0 . . ?
C330 C323 N200 117.7(11) . . ?
C330 C323 C322 120.0 . . ?
C322 C323 N200 119.3(11) . . ?
C324 C322 H322 120.0 . . ?
C323 C322 C324 120.0 . . ?
C323 C322 H322 120.0 . . ?

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 O1 C51 C52 -87.6(9) . . . . ?
Cd1 O1 C51 O11 93.4(10) . . . . ?
Cd1 O2 C9 O3 -7.4(7) . . . . ?
Cd1 O2 C9 C25 175.2(6) . . . . ?
Cd1 O3 C9 O2 8.3(7) . . . . ?
Cd1 O3 C9 O2 -100.1(6) 2 . . . ?
Cd1 O3 C9 C25 77.4(7) 2 . . . ?
Cd1 O3 C9 C25 -174.2(6) . . . . ?
Cd1 O5 C17 O6 -7.9(7) . . . . ?
Cd1 O5 C17 C101 170.3(6) . . . 7_455 ?
Cd1 O6 C17 O5 8.7(8) . . . . ?
Cd1 O6 C17 C101 -169.7(6) . . . 7_455 ?
Cd1 N3 C104 C108 174.8(9) . . . 5_566 ?
Cd1 N3 C105 C109 -178.8(10) . . . 5_566 ?
Cd2 O2 C9 O3 -121.9(6) . . . . ?
Cd2 O2 C9 C25 60.8(9) . . . . ?
Cd2 O7 C100 O8 5.8(7) . . . . ?
Cd2 O7 C100 C46 -174.3(6) . . . 5_556 ?
Cd2 O8 C100 O7 -6.2(8) . . . . ?
Cd2 O8 C100 C46 173.9(5) . . . 5_556 ?
Cd2 N1 C64 C70 164.1(6) . . . . ?
Cd2 N1 C93 C55 -163.7(8) . . . . ?
Cd3 O9 C47 C45 -178.7(6) . . . . ?
Cd3 O9 C47 O10 -0.8(9) . . . . ?
Cd3 N2 C113 C115 172.4(11) . . . . ?
Cd3 N2 C116 C118 178.8(18) . . . 7_557 ?
O1 C51 C52 C61 6.4(11) . . . . ?
O1 C51 C52 C103 -175.8(8) . . . . ?
O1 C51 O11 Cd2 -14.0(11) . . . . ?
O2 C9 C25 C26 -158.0(7) . . . . ?
O2 C9 C25 C44 24.5(11) . . . . ?
O3 C9 C25 C26 24.7(10) . . . . ?
O3 C9 C25 C44 -152.9(7) . . . . ?
C4 C72 C89 C106 177.1(9) . . . . ?
C9 C25 C26 C19 179.8(7) . . . . ?
C9 C25 C44 C32 177.0(7) . . . . ?
N5 C20 C39 C62 -176.6(7) . . . . ?
N5 C20 C57 C56 176.9(7) . . . . ?
N5 C37 C41 C14 179.8(6) . . . . ?
N5 C37 C82 C90 179.3(7) . . . . ?
C14 C45 C47 O9 -6.2(11) . . . . ?
C14 C45 C47 O10 175.8(7) . . . . ?
C14 C45 C90 C82 0.0(11) . . . . ?
C15 C22 C58 N4 178.7(7) . . . . ?
C15 C22 C58 C50 -2.7(11) . . . . ?
N4 C24 C42 C61 179.9(7) . . . . ?
N4 C24 C65 C103 179.5(7) . . . . ?
N4 C27 C59 C102 -178.9(7) . . . . ?
N4 C27 C91 C112 178.6(8) . . . 5_566 ?
C20 N5 C34 C19 167.5(7) . . . . ?
C20 N5 C34 C32 -12.8(11) . . . . ?
C20 N5 C37 C41 134.9(7) . . . . ?
C20 N5 C37 C82 -44.9(10) . . . . ?
C20 C39 C62 C46 -1.4(12) . . . . ?
C22 C15 C101 C17 178.4(7) . . . 7_455 ?
C22 C15 C101 C30 -0.8(11) . . . . ?
C23 C60 C69 N6 179.0(9) . . . . ?
C23 C60 C69 C87 -0.1(15) . . . . ?
C24 N4 C27 C59 -57.7(10) . . . . ?
C24 N4 C27 C91 122.2(8) . . . . ?
C24 N4 C58 C22 -18.6(12) . . . . ?
C24 N4 C58 C50 162.8(7) . . . . ?
C24 C42 C61 C52 -0.5(12) . . . . ?
C24 C65 C103 C52 1.8(13) . . . . ?
C26 C19 C34 N5 177.7(7) . . . . ?
C26 C19 C34 C32 -2.1(11) . . . . ?
C26 C25 C44 C32 -0.6(12) . . . . ?
C27 N4 C24 C42 -48.2(10) . . . . ?
C27 N4 C24 C65 129.8(8) . . . . ?
C27 N4 C58 C22 167.5(7) . . . . ?
C27 N4 C58 C50 -11.1(12) . . . . ?
C27 C59 C102 C73 -0.9(14) . . . 5_566 ?
C30 C50 C58 N4 177.3(7) . . . . ?
C30 C50 C58 C22 -1.3(11) . . . . ?
C34 N5 C20 C39 124.4(8) . . . . ?
C34 N5 C20 C57 -55.1(11) . . . . ?
C34 N5 C37 C41 -40.0(10) . . . . ?
C34 N5 C37 C82 140.1(7) . . . . ?
C34 C19 C26 C25 3.9(11) . . . . ?
C34 C32 C44 C25 2.5(12) . . . . ?
O9 C47 O10 Cd3 0.7(8) . . . . ?
C37 N5 C20 C39 -50.7(10) . . . . ?
C37 N5 C20 C57 129.8(8) . . . . ?
C37 N5 C34 C19 -17.8(11) . . . . ?
C37 N5 C34 C32 162.0(7) . . . . ?
C37 C82 C90 C45 0.7(12) . . . . ?
C39 C20 C57 C56 -2.6(12) . . . . ?
N1 C64 C70 C71 -0.8(13) . . . . ?
C41 C14 C45 C47 178.8(6) . . . . ?
C41 C14 C45 C90 -0.9(10) . . . . ?
C41 C37 C82 C90 -0.6(11) . . . . ?
C42 C24 C65 C103 -2.6(12) . . . . ?
C44 C25 C26 C19 -2.6(11) . . . . ?
C44 C32 C34 N5 179.1(7) . . . . ?
C44 C32 C34 C19 -1.2(11) . . . . ?
C45 C14 C41 C37 1.1(10) . . . . ?
C45 C47 O10 Cd3 178.7(6) . . . . ?
C46 C56 C57 C20 0.7(13) . . . . ?
C47 C45 C90 C82 -179.7(7) . . . . ?
C48 C72 C89 C106 -1.7(14) . . . . ?
C48 C76 C78 N6 -179.7(8) . . . . ?
C48 C76 C78 C106 0.5(14) . . . . ?
C50 C30 C101 C15 -3.2(11) . . . . ?
C50 C30 C101 C17 177.5(7) . . . 7_455 ?
C51 C52 C61 C42 177.5(7) . . . . ?
C51 C52 C103 C65 -178.1(8) . . . . ?
C52 C51 O11 Cd2 166.9(5) . . . . ?
C55 C71 C107 C23 -144.0(10) . . . . ?
C55 C71 C107 C54 32.2(14) . . . . ?
C56 C46 C62 C39 -0.5(12) . . . . ?
C57 C20 C39 C62 2.9(12) . . . . ?
C58 N4 C24 C42 137.7(7) . . . . ?
C58 N4 C24 C65 -44.4(11) . . . . ?
C58 N4 C27 C59 116.6(8) . . . . ?
C58 N4 C27 C91 -63.5(11) . . . . ?
C59 C27 C91 C112 -1.5(13) . . . 5_566 ?
C60 C23 C107 C54 -1.7(15) . . . . ?
C60 C23 C107 C71 174.6(9) . . . . ?
C60 C69 N6 C78 156.4(9) . . . . ?
C60 C69 N6 C98 -33.0(14) . . . . ?
C60 C69 C87 C54 -2.2(16) . . . . ?
C61 C52 C103 C65 -0.3(12) . . . . ?
C62 C46 C56 C57 0.8(12) . . . . ?
C64 N1 C93 C55 0.6(14) . . . . ?
C64 C70 C71 C55 1.6(13) . . . . ?
C64 C70 C71 C107 -175.4(8) . . . . ?
C65 C24 C42 C61 1.9(11) . . . . ?
C68 C84 C98 N6 -178.9(9) . . . . ?
C68 C84 C98 C117 5.9(16) . . . . ?
C68 C49 C110 C117 6.6(18) . . . . ?
C69 N6 C98 C84 -41.1(13) . . . . ?
C69 N6 C98 C117 134.3(10) . . . . ?
C70 C71 C107 C23 32.9(13) . . . . ?
C70 C71 C107 C54 -150.8(9) . . . . ?
C71 C55 C93 N1 0.3(16) . . . . ?
C72 C4 C108 C104 -179.1(10) . . . 5_566 ?
C72 C4 C109 C105 -177.3(11) . . . 5_566 ?
C72 C48 C76 C78 -1.9(14) . . . . ?
C72 C89 C106 C78 0.4(16) . . . . ?
C73 C81 O12 Cd3 173.2(9) . . . . ?
C73 C81 O13 Cd3 -173.7(9) . . . . ?
C76 C48 C72 C4 -176.3(8) . . . . ?
C76 C48 C72 C89 2.5(13) . . . . ?
C76 C78 N6 C69 141.2(9) . . . . ?
C76 C78 N6 C98 -29.5(13) . . . . ?
C76 C78 C106 C89 0.3(15) . . . . ?
C78 N6 C98 C84 129.7(10) . . . . ?
C78 N6 C98 C117 -54.9(13) . . . . ?
C81 C73 C112 C91 -179.4(10) . . . 5_566 ?
C82 C37 C41 C14 -0.3(10) . . . . ?
C84 C68 C49 C96 175.4(10) . . . . ?
C84 C68 C49 C110 -5.4(18) . . . . ?
C84 C98 C117 C110 -4.4(17) . . . . ?
N6 C69 C87 C54 178.7(9) . . . . ?
N6 C78 C106 C89 -179.6(9) . . . . ?
N6 C98 C117 C110 -179.9(10) . . . . ?
C87 C54 C107 C23 -0.6(15) . . . . ?
C87 C54 C107 C71 -176.9(9) . . . . ?
C87 C69 N6 C78 -24.5(14) . . . . ?
C87 C69 N6 C98 146.0(10) . . . . ?
C90 C45 C47 O9 173.5(8) . . . . ?
C90 C45 C47 O10 -4.5(11) . . . . ?
C91 C27 C59 C102 1.1(13) . . . . ?
C93 N1 C64 C70 -0.3(13) . . . . ?
C93 C55 C71 C70 -1.4(14) . . . . ?
C93 C55 C71 C107 175.7(9) . . . . ?
N2 C113 C115 C96 1(2) . . . 7_557 ?
C96 C49 C110 C117 -174.1(11) . . . . ?
O11 C51 C52 C61 -174.5(7) . . . . ?
O11 C51 C52 C103 3.3(12) . . . . ?
C101 C15 C22 C58 3.8(11) . . . . ?
C101 C30 C50 C58 4.4(12) . . . . ?
C100 C46 C56 C57 -179.1(7) 5_556 . . . ?
C100 C46 C62 C39 179.4(7) 5_556 . . . ?
C103 C52 C61 C42 -0.4(12) . . . . ?
C107 C23 C60 C69 2.1(16) . . . . ?
C107 C54 C87 C69 2.6(16) . . . . ?
O12 C81 O13 Cd3 8.7(12) . . . . ?
O13 C81 O12 Cd3 -9.2(12) . . . . ?
C106 C78 N6 C69 -39.0(14) . . . . ?
C106 C78 N6 C98 150.3(9) . . . . ?
C104 N3 C105 C109 -4.5(18) . . . 5_566 ?
C49 C68 C84 C98 -0.8(18) . . . . ?
C49 C96 C118 C116 -172.9(16) . . . 7_557 ?
C49 C110 C117 C98 -2.0(19) . . . . ?
C112 C73 C81 O12 177.4(11) . . . . ?
C112 C73 C81 O13 -0.2(17) . . . . ?
C108 C4 C72 C48 14.5(13) . . . . ?
C108 C4 C72 C89 -164.3(9) . . . . ?
C108 C4 C109 C105 7.8(18) . . . 5_566 ?
C102 C73 C81 O12 -3.6(16) 5_566 . . . ?
C102 C73 C81 O13 178.8(10) 5_566 . . . ?
C102 C73 C112 C91 1.6(16) 5_566 . . 5_566 ?
C105 N3 C104 C108 0.6(17) . . . 5_566 ?
C109 C4 C72 C48 -160.3(10) . . . . ?
C109 C4 C72 C89 20.9(14) . . . . ?
C109 C4 C108 C104 -3.9(16) . . . 5_566 ?
C113 N2 C116 C118 -5(3) . . . 7_557 ?
C115 C96 C49 C68 -24.3(18) 7_557 . . . ?
C115 C96 C49 C110 156.5(13) 7_557 . . . ?
C115 C96 C118 C116 16(2) 7_557 . . 7_557 ?
C118 C96 C49 C68 165.9(12) . . . . ?
C118 C96 C49 C110 -13.3(18) . . . . ?
C116 N2 C113 C115 -3(2) . . . . ?
C200 N100 C202 O14 177.9(16) . . . . ?
C201 N100 C202 O14 -1(3) . . . . ?
C320 N200 C302 C300 7(5) . . . . ?
C320 N200 C323 C330 -17(8) . . . . ?
C320 N200 C323 C322 -178(7) . . . . ?
N200 C320 C301 C300 17(6) . . . . ?
N200 C323 C322 C324 160(3) . . . . ?
C301 C320 N200 C302 -15(5) . . . . ?
C301 C320 N200 C323 -169(6) . . . . ?
C301 C300 C302 N200 3(6) . . . . ?
C302 N200 C323 C330 -171(3) . . . . ?
C302 N200 C323 C322 28(4) . . . . ?
C302 C300 C301 C320 -12(5) . . . . ?
C324 C321 C325 C330 0.0 . . . . ?
C321 C324 C322 C323 0.0 . . . . ?
C321 C325 C330 C323 0.0 . . . . ?
C325 C330 C323 N200 -160(2) . . . . ?
C325 C330 C323 C322 0.0 . . . . ?
C330 C323 C322 C324 0.0 . . . . ?
C323 N200 C302 C300 174(3) . . . . ?
C322 C324 C321 C325 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_sq_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1970515'
loop_
_audit_author_name
_audit_author_address
'li hanning'
;DLUT
China
;
_audit_update_record             
;
2020-12-25 deposited with the CCDC.	2021-05-24 downloaded from the CCDC.
;
_audit_creation_date             2020-12-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H8.5 N0.5, C75 H46 Cd3 N6 O14'
_chemical_formula_sum            'C84 H64.50 Cd3 N7.50 O15'
_chemical_formula_weight         1756.13
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   37.379(2)
_cell_length_b                   26.8868(14)
_cell_length_c                   22.4538(12)
_cell_angle_alpha                90
_cell_angle_beta                 111.4061(11)
_cell_angle_gamma                90
_cell_volume                     21009.2(19)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.18
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6555
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.1302 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.8792.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             7080
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            80511
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.586
_diffrn_reflns_theta_min         2.334
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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_source_current           50.0
_diffrn_source_power             2.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14981
_reflns_number_total             24261
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.754
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     924
_refine_ls_number_reflns         24261
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0639
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1266P)²+79.7609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2335
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, HD of C19, HB of C12, HA of C11, H of C4, H305 of C305,
  H303 of C303, H306 of C306, H304 of C304, H301 of C301, H14 of C133, H13 of
  C127, HT of C74, HR of C67, HQ of C61, HP of C58, HO of C55, HN of C53, HK of
  C45, HH of C31, HG of C30, H10 of C112, H8 of C109, H7 of C106, H6 of C105,
  H5 of C104, H4 of C96, H3 of C93, H1 of C90, HZ of C89, HY of C88, HX of C87,
  HW of C82, HV of C77, HU of C76, HE of C26, HF of C27
 At 1.5 times of:
  All O(H) groups, H18 of C195, H17 of C192, H16 of C191, H15 of C137, H12 of
  C119, HS of C70, HM of C52, HL of C50, HJ of C44, HI of C41, H11 of C116, H9
  of C110, H2 of C92
2. Restrained distances
 N309-C308 = C308-C312 = C312-C311 = C311-C310 = C310-N309
 1.5 with sigma of 0.02
 N309-C311 = C310-C312 = C308-C310 = C308-C311 = N309-C312
 2.4 with sigma of 0.02
 C302-C307
 1.5 with sigma of 0.02
 C307-N309
 1.4 with sigma of 0.02
 C307-C305
 2.5 with sigma of 0.02
 C307-C301
 2.5 with sigma of 0.02
 N309-C302
 2.6 with sigma of 0.02
3. Rigid bond restraints
 C311, C312, C308, N309, C310, C307, C302, C301, C304, C306, C303, C305
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N309 \\sim C311 \\sim C310 \\sim C312 \\sim C308 \\sim C301 \\sim C302 \\sim
C303 \\sim C304 \\sim C305 \\sim C306 \\sim C307: within 2.8A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2.8A
N309 \\sim C308 \\sim C312 \\sim C311 \\sim C310: within 2.8A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2.8A
C307 \\sim C302 \\sim C301 \\sim C304 \\sim C306 \\sim C303 \\sim C305: within
2.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2.8A
C303 \\sim C306 \\sim C304 \\sim C301 \\sim C302 \\sim C305 \\sim C307 \\sim
N309 \\sim C308 \\sim C312 \\sim C311 \\sim C310: within 2.8A with sigma of
0.01 and sigma for terminal atoms of 0.01 within 2.8A
C306 \\sim C304 \\sim C301 \\sim C302 \\sim C307 \\sim C310 \\sim N309 \\sim
C311 \\sim C308 \\sim C305 \\sim C303 \\sim C312: within 3A with sigma of 0.01
and sigma for terminal atoms of 0.01 within 3A
C311 \\sim C312 \\sim C308 \\sim N309 \\sim C310 \\sim C307 \\sim C302 \\sim
C305 \\sim C303 \\sim C306 \\sim C304 \\sim C301 \\sim C112 \\sim C93 \\sim C40
\\sim C87 \\sim C76 \\sim C56: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.01 within 3A
N309 \\sim C11: within 4A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 4A
Uanis(C311) \\sim Ueq, : with sigma of 0.001 and sigma for terminal atoms of
0.002
5. Others
 Fixed Sof: C302(0.5) C301(0.5) H301(0.5) C304(0.5) H304(0.5) C306(0.5)
 H306(0.5) C303(0.5) H303(0.5) C305(0.5) H305(0.5) C308(0.5) H30A(0.5)
 H30B(0.5) C312(0.5) H31C(0.5) H31D(0.5) N309(0.5) C310(0.5) H31E(0.5)
 H31F(0.5) C307(0.5) H30C(0.5) H30D(0.5)
6.a Riding coordinates:
 O31(HC), O30(H19)
6.b Secondary CH2 refined with riding coordinates:
 C311(H31A,H31B), C308(H30A,H30B), C312(H31C,H31D), C310(H31E,H31F), C307(H30C,
 H30D)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H), C11(HA), C12(HB), C19(HD), C26(HE), C27(HF), C30(HG), C31(HH), C41(HI),
  C44(HJ), C45(HK), C50(HL), C52(HM), C53(HN), C55(HO), C58(HP), C61(HQ),
 C67(HR), C70(HS), C74(HT), C76(HU), C77(HV), C82(HW), C87(HX), C88(HY),
 C89(HZ), C90(H1), C92(H2), C93(H3), C96(H4), C104(H5), C105(H6), C106(H7),
 C109(H8), C110(H9), C112(H10), C116(H11), C119(H12), C127(H13), C133(H14),
 C137(H15), C191(H16), C192(H17), C195(H18), C301(H301), C304(H304), C306(H306),
  C303(H303), C305(H305)
6.d Fitted hexagon refined as free rotating group:
 C302(C301,C304,C306,C303,C305)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
C311 C 0.1300(6) 0.3536(7) 0.0026(8) 0.192(4) Uani 1 1 d D U . . .
H31A H 0.1322 0.3797 -0.0270 0.230 Uiso 1 1 calc R U . . .
H31B H 0.1309 0.3206 -0.0165 0.230 Uiso 1 1 calc R U . . .
Cd1 Cd -0.05294(2) 0.25816(2) -0.28139(2) 0.03209(13) Uani 1 1 d . . . . .
Cd2 Cd -0.08656(2) 0.14891(2) -0.18854(2) 0.03618(13) Uani 1 1 d . . . . .
Cd3 Cd 0.25951(2) 0.34468(2) 0.32055(2) 0.04171(14) Uani 1 1 d . . . . .
C1 C 0.05238(17) 0.5539(2) 0.2646(3) 0.0376(13) Uani 1 1 d . . . . .
O2 O -0.09959(11) 0.25962(16) -0.2354(2) 0.0444(11) Uani 1 1 d . . . . .
O3 O -0.00076(11) 0.25378(14) -0.18454(18) 0.0352(9) Uani 1 1 d . . . . .
C4 C -0.20399(16) 0.2552(2) -0.3047(3) 0.0445(16) Uani 1 1 d . . . . .
H H -0.2085 0.2255 -0.2856 0.053 Uiso 1 1 calc R U . . .
O4 O -0.03251(11) 0.18339(15) -0.20162(19) 0.0401(10) Uani 1 1 d . . . . .
O8 O -0.10514(12) 0.27393(15) -0.38657(19) 0.0423(10) Uani 1 1 d . . . . .
C7 C -0.11037(16) 0.2284(2) -0.3894(3) 0.0357(13) Uani 1 1 d . . . . .
N3 N 0.09363(14) 0.15016(17) 0.0829(2) 0.0406(13) Uani 1 1 d . . . . .
O7 O -0.08728(11) 0.19904(15) -0.34837(19) 0.0415(10) Uani 1 1 d . . . . .
C11 C 0.16797(17) 0.2491(2) 0.1428(3) 0.0400(14) Uani 1 1 d . U . . .
HA H 0.1815 0.2720 0.1266 0.048 Uiso 1 1 calc R U . . .
C12 C 0.02920(19) 0.2438(2) 0.1263(3) 0.0429(15) Uani 1 1 d . . . . .
HB H 0.0370 0.2115 0.1186 0.051 Uiso 1 1 calc R U . . .
C14 C -0.00656(15) 0.2107(2) -0.1659(3) 0.0320(12) Uani 1 1 d . . . . .
N4 N -0.25954(14) 0.35532(17) -0.4148(2) 0.0423(13) Uani 1 1 d . . . . .
O5 O -0.12384(13) 0.08013(15) -0.1671(2) 0.0545(13) Uani 1 1 d . . . . .
O31 O 0.31091(15) 0.35980(19) 0.2899(3) 0.0648(14) Uani 1 1 d . . . . .
HC H 0.3175 0.3329 0.2769 0.097 Uiso 1 1 d R U . . .
C19 C 0.06118(15) 0.2155(2) 0.0062(3) 0.0329(12) Uani 1 1 d . . . . .
HD H 0.0726 0.2401 0.0378 0.039 Uiso 1 1 calc R U . . .
C20 C -0.09371(18) 0.0550(2) -0.1490(3) 0.0409(15) Uani 1 1 d . . . . .
O1 O -0.13822(12) 0.19960(16) -0.2308(2) 0.0527(12) Uani 1 1 d . . . . .
C25 C 0.09410(16) 0.0996(2) 0.1018(3) 0.0376(14) Uani 1 1 d . . . . .
C26 C -0.14417(16) 0.1570(2) -0.4596(3) 0.0360(13) Uani 1 1 d . . . . .
HE H -0.1222 0.1368 -0.4393 0.043 Uiso 1 1 calc R U . . .
C27 C 0.03719(15) 0.2296(2) -0.0546(3) 0.0330(12) Uani 1 1 d . . . . .
HF H 0.0333 0.2639 -0.0649 0.040 Uiso 1 1 calc R U . . .
O6 O -0.06181(13) 0.07368(15) -0.1432(2) 0.0508(12) Uani 1 1 d . . . . .
C30 C 0.05061(16) 0.1300(2) -0.0264(3) 0.0390(14) Uani 1 1 d . . . . .
HG H 0.0561 0.0956 -0.0177 0.047 Uiso 1 1 calc R U . . .
C31 C -0.17781(16) 0.2337(2) -0.4675(3) 0.0366(13) Uani 1 1 d . . . . .
HH H -0.1788 0.2669 -0.4538 0.044 Uiso 1 1 calc R U . . .
C32 C 0.06869(16) 0.1652(2) 0.0210(3) 0.0333(13) Uani 1 1 d . . . . .
N1 N -0.06826(14) 0.18765(18) -0.0903(2) 0.0420(12) Uani 1 1 d . . . . .
C34 C 0.12128(15) 0.1834(2) 0.1243(3) 0.0348(13) Uani 1 1 d . . . . .
C35 C -0.25839(16) 0.4068(2) -0.4014(3) 0.0422(16) Uani 1 1 d . . . . .
C37 C -0.22852(16) 0.3261(2) -0.3734(3) 0.0351(13) Uani 1 1 d . . . . .
C38 C -0.14428(16) 0.2061(2) -0.4397(3) 0.0348(13) Uani 1 1 d . . . . .
O10 O 0.22536(13) 0.30682(17) 0.2287(2) 0.0537(12) Uani 1 1 d . . . . .
C40 C 0.05468(18) 0.4986(2) 0.2593(3) 0.0415(13) Uani 1 1 d . U . . .
C41 C -0.17542(16) 0.1373(2) -0.5083(3) 0.0390(14) Uani 1 1 d . . . . .
HI H -0.1741 0.1044 -0.5228 0.058 Uiso 1 1 calc R U . . .
C42 C 0.17484(16) 0.2481(2) 0.2081(3) 0.0349(13) Uani 1 1 d . . . . .
C43 C -0.09469(17) 0.0011(2) -0.1338(3) 0.0402(14) Uani 1 1 d . . . . .
C44 C -0.20961(16) 0.2135(2) -0.5148(3) 0.0369(14) Uani 1 1 d . . . . .
HJ H -0.2323 0.2329 -0.5327 0.055 Uiso 1 1 calc R U . . .
C45 C 0.14134(16) 0.2166(2) 0.1011(3) 0.0352(13) Uani 1 1 d . . . . .
HK H 0.1370 0.2172 0.0567 0.042 Uiso 1 1 calc R U . . .
C46 C -0.13227(16) 0.2417(2) -0.2505(3) 0.0367(13) Uani 1 1 d . . . . .
C47 C 0.01855(15) 0.19392(19) -0.1009(3) 0.0322(12) Uani 1 1 d . . . . .
C48 C 0.20459(18) 0.2824(2) 0.2514(3) 0.0415(15) Uani 1 1 d . . . . .
O9 O 0.20878(14) 0.28557(19) 0.3092(2) 0.0593(13) Uani 1 1 d . . . . .
C50 C -0.12847(18) -0.0228(2) -0.1387(3) 0.0463(16) Uani 1 1 d . . . . .
HL H -0.1520 -0.0049 -0.1535 0.069 Uiso 1 1 calc R U . . .
C52 C -0.2566(2) 0.4216(2) -0.3411(3) 0.0531(18) Uani 1 1 d . . . . .
HM H -0.2568 0.3977 -0.3100 0.080 Uiso 1 1 calc R U . . .
C53 C -0.19078(17) 0.3429(2) -0.3591(3) 0.0412(15) Uani 1 1 d . . . . .
HN H -0.1862 0.3731 -0.3773 0.049 Uiso 1 1 calc R U . . .
C54 C 0.25429(19) 0.4391(2) 0.3531(4) 0.0502(18) Uani 1 1 d . . . . .
C55 C 0.0521(2) 0.2704(2) 0.1792(3) 0.0471(16) Uani 1 1 d . . . . .
HO H 0.0759 0.2567 0.2064 0.056 Uiso 1 1 calc R U . . .
C56 C 0.06160(19) 0.3949(2) 0.2514(3) 0.0457(14) Uani 1 1 d . U . . .
C58 C -0.23463(17) 0.2828(2) -0.3451(3) 0.0424(15) Uani 1 1 d . . . . .
HP H -0.2602 0.2718 -0.3535 0.051 Uiso 1 1 calc R U . . .
C59 C 0.25524(19) 0.4926(2) 0.3708(3) 0.0487(17) Uani 1 1 d . . . . .
C60 C -0.16608(16) 0.2716(2) -0.2922(3) 0.0349(13) Uani 1 1 d . . . . .
C61 C -0.01622(19) 0.3100(2) 0.0990(3) 0.0492(17) Uani 1 1 d . . . . .
HQ H -0.0397 0.3242 0.0714 0.059 Uiso 1 1 calc R U . . .
C62 C 0.04099(18) 0.3162(2) 0.1930(3) 0.0415(14) Uani 1 1 d . . . . .
C67 C -0.04887(19) 0.2631(2) -0.0303(3) 0.0464(16) Uani 1 1 d . . . . .
HR H -0.0496 0.2984 -0.0300 0.056 Uiso 1 1 calc R U . . .
C70 C -0.06115(18) -0.0269(2) -0.1143(3) 0.0463(16) Uani 1 1 d . . . . .
HS H -0.0378 -0.0111 -0.1111 0.069 Uiso 1 1 calc R U . . .
C71 C -0.02844(17) 0.2374(2) 0.0258(3) 0.0402(14) Uani 1 1 d . . . . .
C74 C -0.16039(16) 0.3158(2) -0.3190(3) 0.0377(14) Uani 1 1 d . . . . .
HT H -0.1350 0.3276 -0.3094 0.045 Uiso 1 1 calc R U . . .
N2 N 0.06474(18) 0.34281(18) 0.2472(3) 0.0513(15) Uani 1 1 d . . . . .
C76 C 0.0616(2) 0.4174(2) 0.3075(3) 0.0474(14) Uani 1 1 d . U . . .
HU H 0.0640 0.3973 0.3435 0.057 Uiso 1 1 calc R U . . .
C77 C -0.03010(19) 0.1851(2) 0.0217(3) 0.0433(15) Uani 1 1 d . . . . .
HV H -0.0178 0.1654 0.0587 0.052 Uiso 1 1 calc R U . . .
C79 C -0.29116(16) 0.3348(2) -0.4636(3) 0.0357(13) Uani 1 1 d . . . . .
C82 C 0.02515(17) 0.1443(2) -0.0852(3) 0.0387(14) Uani 1 1 d . . . . .
HW H 0.0118 0.1197 -0.1155 0.046 Uiso 1 1 calc R U . . .
C84 C -0.00510(18) 0.2637(2) 0.0843(3) 0.0414(14) Uani 1 1 d . . . . .
N8 N 0.29799(16) 0.3007(2) 0.4073(3) 0.0578(16) Uani 1 1 d . . . . .
C87 C 0.0582(2) 0.4679(2) 0.3113(3) 0.0454(14) Uani 1 1 d . U . . .
HX H 0.0583 0.4823 0.3499 0.055 Uiso 1 1 calc R U . . .
C88 C -0.04966(19) 0.1624(2) -0.0365(3) 0.0451(16) Uani 1 1 d . . . . .
HY H -0.0499 0.1271 -0.0384 0.054 Uiso 1 1 calc R U . . .
C89 C 0.0744(2) 0.2773(3) 0.3266(3) 0.0540(18) Uani 1 1 d . . . . .
HZ H 0.0487 0.2665 0.3044 0.065 Uiso 1 1 calc R U . . .
C90 C 0.12805(18) 0.1823(2) 0.1891(3) 0.0442(15) Uani 1 1 d . . . . .
H1 H 0.1143 0.1598 0.2054 0.053 Uiso 1 1 calc R U . . .
C91 C 0.06058(18) 0.0766(2) 0.0993(3) 0.0485(17) Uani 1 1 d . . . . .
C92 C -0.03516(19) 0.3655(2) -0.2174(3) 0.0453(16) Uani 1 1 d . . . . .
H2 H -0.0237 0.3457 -0.1803 0.068 Uiso 1 1 calc R U . . .
C93 C 0.0541(2) 0.4761(2) 0.2023(3) 0.0494(15) Uani 1 1 d . U . . .
H3 H 0.0511 0.4961 0.1659 0.059 Uiso 1 1 calc R U . . .
C94 C 0.0886(2) 0.3160(2) 0.3026(3) 0.0475(16) Uani 1 1 d . . . . .
C95 C 0.1345(2) 0.2682(3) 0.4155(3) 0.0522(17) Uani 1 1 d . . . . .
C96 C 0.0968(2) 0.2532(3) 0.3831(3) 0.0556(18) Uani 1 1 d . . . . .
H4 H 0.0862 0.2267 0.3993 0.067 Uiso 1 1 calc R U . . .
C101 C 0.06603(19) 0.6290(2) 0.3254(3) 0.0456(16) Uani 1 1 d . . . . .
C103 C 0.1581(2) 0.2437(3) 0.4766(4) 0.0575(19) Uani 1 1 d . . . . .
C104 C -0.06798(18) 0.2374(2) -0.0860(3) 0.0482(17) Uani 1 1 d . . . . .
H5 H -0.0817 0.2560 -0.1234 0.058 Uiso 1 1 calc R U . . .
C105 C 0.15513(18) 0.2143(2) 0.2302(3) 0.0450(15) Uani 1 1 d . . . . .
H6 H 0.1601 0.2127 0.2748 0.054 Uiso 1 1 calc R U . . .
C106 C 0.0061(2) 0.3355(2) 0.1523(3) 0.0522(18) Uani 1 1 d . . . . .
H7 H -0.0023 0.3669 0.1617 0.063 Uiso 1 1 calc R U . . .
C109 C 0.0680(2) 0.5778(2) 0.3225(3) 0.0496(17) Uani 1 1 d . . . . .
H8 H 0.0800 0.5592 0.3605 0.060 Uiso 1 1 calc R U . . .
C110 C 0.12831(18) 0.0730(2) 0.1222(3) 0.0452(16) Uani 1 1 d . . . . .
H9 H 0.1516 0.0888 0.1249 0.068 Uiso 1 1 calc R U . . .
O11 O 0.2505(2) 0.42743(18) 0.2995(3) 0.0797(18) Uani 1 1 d . . . . .
C112 C 0.0580(2) 0.4249(2) 0.1990(3) 0.0475(14) Uani 1 1 d . U . . .
H10 H 0.0583 0.4102 0.1606 0.057 Uiso 1 1 calc R U . . .
O12 O 0.2568(2) 0.40643(19) 0.3941(3) 0.089(2) Uani 1 1 d . . . . .
C116 C -0.2589(2) 0.4418(2) -0.4465(3) 0.0557(19) Uani 1 1 d . . . . .
H11 H -0.2602 0.4319 -0.4878 0.083 Uiso 1 1 calc R U . . .
C117 C 0.0352(2) 0.5833(2) 0.2101(3) 0.0484(16) Uani 1 1 d . . . . .
C119 C 0.2575(2) 0.5078(2) 0.4304(4) 0.061(2) Uani 1 1 d . . . . .
H12 H 0.2582 0.4835 0.4615 0.091 Uiso 1 1 calc R U . . .
C127 C 0.1484(2) 0.3061(3) 0.3904(4) 0.073(2) Uani 1 1 d . . . . .
H13 H 0.1741 0.3170 0.4120 0.087 Uiso 1 1 calc R U . . .
C133 C 0.1260(2) 0.3296(3) 0.3338(4) 0.073(2) Uani 1 1 d . . . . .
H14 H 0.1368 0.3553 0.3167 0.087 Uiso 1 1 calc R U . . .
N6 N -0.05039(13) 0.34271(17) -0.2737(2) 0.0368(11) Uani 1 1 d . . . . .
C137 C 0.1422(2) 0.2183(4) 0.5125(4) 0.089(3) Uani 1 1 d . . . . .
H15 H 0.1151 0.2144 0.4972 0.134 Uiso 1 1 calc R U . . .
C191 C 0.3356(2) 0.3024(4) 0.4285(4) 0.086(3) Uani 1 1 d . . . . .
H16 H 0.3480 0.3181 0.4034 0.129 Uiso 1 1 calc R U . . .
C190 C 0.1975(3) 0.2452(6) 0.5006(7) 0.158(7) Uani 1 1 d . . . . .
C192 C 0.2831(3) 0.2776(6) 0.4441(7) 0.158(7) Uani 1 1 d . . . . .
H17 H 0.2559 0.2770 0.4302 0.237 Uiso 1 1 calc R U . . .
C195 C 0.2546(2) 0.5272(3) 0.3270(3) 0.0563(19) Uani 1 1 d . . . . .
H18 H 0.2527 0.5168 0.2855 0.084 Uiso 1 1 calc R U . . .
O30 O -0.09959(17) 0.11603(19) -0.2873(2) 0.0749(17) Uani 1 1 d . . . . .
H19 H -0.0992 0.1391 -0.3129 0.112 Uiso 1 1 d R U . . .
C302 C 0.1530(7) 0.4417(7) 0.2199(9) 0.187(6) Uiso 0.5 1 d DG U P . .
C301 C 0.1505(7) 0.4901(8) 0.1969(9) 0.191(6) Uiso 0.5 1 d DG U P . .
H301 H 0.1484 0.4960 0.1540 0.230 Uiso 0.5 1 calc R U P . .
C304 C 0.1511(7) 0.5300(6) 0.2367(13) 0.193(6) Uiso 0.5 1 d G U P . .
H304 H 0.1494 0.5631 0.2210 0.232 Uiso 0.5 1 calc R U P . .
C306 C 0.1543(7) 0.5214(8) 0.2995(12) 0.195(6) Uiso 0.5 1 d G U P . .
H306 H 0.1547 0.5487 0.3267 0.234 Uiso 0.5 1 calc R U P . .
C303 C 0.1568(7) 0.4730(10) 0.3224(8) 0.189(6) Uiso 0.5 1 d G U P . .
H303 H 0.1589 0.4672 0.3653 0.227 Uiso 0.5 1 calc R U P . .
C305 C 0.1561(6) 0.4332(7) 0.2826(9) 0.191(6) Uiso 0.5 1 d DG U P . .
H305 H 0.1579 0.4001 0.2983 0.229 Uiso 0.5 1 calc R U P . .
C308 C 0.1028(7) 0.3595(14) 0.0841(13) 0.187(5) Uiso 0.5 1 d D U P . .
H30A H 0.1021 0.3252 0.0996 0.225 Uiso 0.5 1 calc R U P . .
H30B H 0.0841 0.3800 0.0952 0.225 Uiso 0.5 1 calc R U P . .
C312 C 0.0933(6) 0.3596(14) 0.0146(12) 0.192(5) Uiso 0.5 1 d D U P . .
H31C H 0.0807 0.3912 -0.0041 0.231 Uiso 0.5 1 calc R U P . .
H31D H 0.0756 0.3319 -0.0055 0.231 Uiso 0.5 1 calc R U P . .
N309 N 0.1437(7) 0.3815(9) 0.1151(8) 0.159(4) Uiso 0.5 1 d D U P . .
C310 C 0.1628(5) 0.3585(14) 0.0686(12) 0.194(5) Uiso 0.5 1 d D U P . .
H31E H 0.1833 0.3806 0.0657 0.233 Uiso 0.5 1 calc R U P . .
H31F H 0.1741 0.3255 0.0843 0.233 Uiso 0.5 1 calc R U P . .
C307 C 0.1513(11) 0.3985(9) 0.1783(11) 0.181(5) Uiso 0.5 1 d D U P . .
H30C H 0.1774 0.3845 0.2002 0.217 Uiso 0.5 1 calc R U P . .
H30D H 0.1343 0.3762 0.1910 0.217 Uiso 0.5 1 calc R U P . .


_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
C311 H31A 0.9900 . ?
C311 H31B 0.9900 . ?
C311 C312 1.498(16) . ?
C311 C310 1.546(16) . ?
Cd1 O2 2.328(5) . ?
Cd1 O3 2.335(3) . ?
Cd1 O3 2.398(4) 2_554 ?
Cd1 O4 2.614(4) . ?
Cd1 O8 2.490(4) . ?
Cd1 C7 2.707(5) . ?
Cd1 O7 2.242(4) . ?
Cd1 N6 2.279(5) . ?
Cd2 O4 2.337(4) . ?
Cd2 O5 2.467(5) . ?
Cd2 C20 2.721(6) . ?
Cd2 O1 2.269(4) . ?
Cd2 O6 2.301(4) . ?
Cd2 N1 2.305(5) . ?
Cd2 O30 2.268(5) . ?
Cd3 O31 2.301(5) . ?
Cd3 O10 2.236(4) . ?
Cd3 C48 2.665(6) . ?
Cd3 O9 2.415(5) . ?
Cd3 C54 2.669(6) . ?
Cd3 N8 2.284(6) . ?
Cd3 O11 2.274(5) . ?
Cd3 O12 2.371(5) . ?
C1 C40 1.496(8) . ?
C1 C109 1.376(9) . ?
C1 C117 1.400(8) . ?
O2 C46 1.239(7) . ?
O3 Cd1 2.398(4) 2_554 ?
O3 C14 1.277(6) . ?
C4 H 0.9500 . ?
C4 C58 1.388(8) . ?
C4 C60 1.411(8) . ?
O4 C14 1.247(6) . ?
O8 C7 1.239(7) . ?
C7 O7 1.278(6) . ?
C7 C38 1.483(7) . ?
N3 C25 1.422(7) . ?
N3 C32 1.420(7) . ?
N3 C34 1.424(7) . ?
C11 HA 0.9500 . ?
C11 C42 1.393(9) . ?
C11 C45 1.397(8) . ?
C12 HB 0.9500 . ?
C12 C55 1.382(8) . ?
C12 C84 1.392(8) . ?
C14 C47 1.487(7) . ?
N4 C35 1.414(7) . ?
N4 C37 1.429(7) . ?
N4 C79 1.399(6) . ?
O5 C20 1.247(7) . ?
O31 HC 0.8502 . ?
C19 HD 0.9500 . ?
C19 C27 1.384(7) . ?
C19 C32 1.397(7) . ?
C20 O6 1.256(8) . ?
C20 C43 1.495(8) . ?
O1 C46 1.265(7) . ?
C25 C91 1.381(9) . ?
C25 C110 1.390(8) . ?
C26 HE 0.9500 . ?
C26 C38 1.392(8) . ?
C26 C41 1.382(7) . ?
C27 HF 0.9500 . ?
C27 C47 1.400(7) . ?
C30 HG 0.9500 . ?
C30 C32 1.399(8) . ?
C30 C82 1.371(7) . ?
C31 HH 0.9500 . ?
C31 C38 1.393(7) . ?
C31 C44 1.383(7) . ?
N1 C88 1.338(8) . ?
N1 C104 1.342(8) . ?
C34 C45 1.383(8) . ?
C34 C90 1.383(9) . ?
C35 C52 1.390(10) . ?
C35 C116 1.378(10) . ?
C37 C53 1.403(8) . ?
C37 C58 1.384(8) . ?
O10 C48 1.259(8) . ?
C40 C87 1.396(9) . ?
C40 C93 1.408(9) . ?
C41 HI 0.9500 . ?
C41 C79 1.395(7) 7_454 ?
C42 C48 1.497(8) . ?
C42 C105 1.373(9) . ?
C43 C50 1.384(9) . ?
C43 C70 1.388(8) . ?
C44 HJ 0.9500 . ?
C44 C79 1.389(8) 7_454 ?
C45 HK 0.9500 . ?
C46 C60 1.502(7) . ?
C47 C82 1.379(7) . ?
C48 O9 1.252(8) . ?
C50 HL 0.9500 . ?
C50 C110 1.398(8) 5 ?
C52 HM 0.9500 . ?
C52 C195 1.407(9) 5_565 ?
C53 HN 0.9500 . ?
C53 C74 1.375(7) . ?
C54 C59 1.489(8) . ?
C54 O11 1.202(9) . ?
C54 O12 1.251(9) . ?
C55 HO 0.9500 . ?
C55 C62 1.371(8) . ?
C56 N2 1.411(7) . ?
C56 C76 1.397(9) . ?
C56 C112 1.392(9) . ?
C58 HP 0.9500 . ?
C59 C119 1.372(10) . ?
C59 C195 1.348(10) . ?
C60 C74 1.381(8) . ?
C61 HQ 0.9500 . ?
C61 C84 1.390(9) . ?
C61 C106 1.369(9) . ?
C62 N2 1.412(7) . ?
C62 C106 1.392(9) . ?
C67 HR 0.9500 . ?
C67 C71 1.395(8) . ?
C67 C104 1.379(9) . ?
C70 HS 0.9500 . ?
C70 C91 1.375(8) 5 ?
C71 C77 1.409(8) . ?
C71 C84 1.467(8) . ?
C74 HT 0.9500 . ?
N2 C94 1.432(8) . ?
C76 HU 0.9500 . ?
C76 C87 1.369(8) . ?
C77 HV 0.9500 . ?
C77 C88 1.384(8) . ?
C79 C41 1.395(7) 7_454 ?
C79 C44 1.390(8) 7_454 ?
C82 HW 0.9500 . ?
N8 C191 1.310(10) . ?
N8 C192 1.309(12) . ?
C87 HX 0.9500 . ?
C88 HY 0.9500 . ?
C89 HZ 0.9500 . ?
C89 C94 1.365(10) . ?
C89 C96 1.398(9) . ?
C90 H1 0.9500 . ?
C90 C105 1.391(8) . ?
C91 C70 1.376(8) 5 ?
C92 H2 0.9500 . ?
C92 C117 1.386(8) 5_565 ?
C92 N6 1.331(8) . ?
C93 H3 0.9500 . ?
C93 C112 1.390(8) . ?
C94 C133 1.365(10) . ?
C95 C96 1.388(10) . ?
C95 C103 1.485(10) . ?
C95 C127 1.358(11) . ?
C96 H4 0.9500 . ?
C101 C109 1.380(8) . ?
C101 N6 1.333(8) 5_565 ?
C103 C137 1.347(12) . ?
C103 C190 1.372(12) . ?
C104 H5 0.9500 . ?
C105 H6 0.9500 . ?
C106 H7 0.9500 . ?
C109 H8 0.9500 . ?
C110 C50 1.398(8) 5 ?
C110 H9 0.9500 . ?
C112 H10 0.9500 . ?
C116 H11 0.9500 . ?
C116 C119 1.397(9) 5_565 ?
C117 C92 1.386(8) 5_565 ?
C119 C116 1.398(9) 5_565 ?
C119 H12 0.9500 . ?
C127 H13 0.9500 . ?
C127 C133 1.391(10) . ?
C133 H14 0.9500 . ?
N6 C101 1.333(8) 5_565 ?
C137 H15 0.9500 . ?
C137 C191 1.397(11) 7_556 ?
C191 C137 1.397(11) 7_556 ?
C191 H16 0.9500 . ?
C190 C192 1.337(13) 7_556 ?
C192 C190 1.337(13) 7_556 ?
C192 H17 0.9500 . ?
C195 C52 1.407(9) 5_565 ?
C195 H18 0.9500 . ?
O30 H19 0.8498 . ?
C302 C301 1.3900 . ?
C302 C305 1.3900 . ?
C302 C307 1.478(12) . ?
C301 H301 0.9500 . ?
C301 C304 1.3900 . ?
C304 H304 0.9500 . ?
C304 C306 1.3900 . ?
C306 H306 0.9500 . ?
C306 C303 1.3900 . ?
C303 H303 0.9500 . ?
C303 C305 1.3900 . ?
C305 H305 0.9500 . ?
C308 H30A 0.9900 . ?
C308 H30B 0.9900 . ?
C308 C312 1.470(17) . ?
C308 N309 1.547(17) . ?
C312 H31C 0.9900 . ?
C312 H31D 0.9900 . ?
N309 C310 1.589(17) . ?
N309 C307 1.418(15) . ?
C310 H31E 0.9900 . ?
C310 H31F 0.9900 . ?
C307 H30C 0.9900 . ?
C307 H30D 0.9900 . ?

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
H31A C311 H31B 108.7 . . ?
C312 C311 H31A 110.5 . . ?
C312 C311 H31B 110.5 . . ?
C312 C311 C310 106.0(10) . . ?
C310 C311 H31A 110.5 . . ?
C310 C311 H31B 110.5 . . ?
O2 Cd1 O3 172.69(13) . 2_554 ?
O2 Cd1 O3 95.40(14) . . ?
O2 Cd1 O4 77.76(14) . . ?
O2 Cd1 O8 87.88(14) . . ?
O2 Cd1 C7 85.67(17) . . ?
O3 Cd1 O3 77.45(15) . 2_554 ?
O3 Cd1 O4 52.21(12) . . ?
O3 Cd1 O4 96.41(13) 2_554 . ?
O3 Cd1 O8 99.40(14) 2_554 . ?
O3 Cd1 O8 172.31(13) . . ?
O3 Cd1 C7 159.89(15) . . ?
O3 Cd1 C7 100.51(16) 2_554 . ?
O4 Cd1 C7 108.90(15) . . ?
O8 Cd1 O4 135.45(12) . . ?
O8 Cd1 C7 27.17(15) . . ?
O7 Cd1 O2 88.35(16) . . ?
O7 Cd1 O3 95.29(15) . 2_554 ?
O7 Cd1 O3 131.93(14) . . ?
O7 Cd1 O4 82.36(13) . . ?
O7 Cd1 O8 54.97(13) . . ?
O7 Cd1 C7 27.96(15) . . ?
O7 Cd1 N6 139.10(15) . . ?
N6 Cd1 O2 88.10(17) . . ?
N6 Cd1 O3 93.24(16) . 2_554 ?
N6 Cd1 O3 88.97(15) . . ?
N6 Cd1 O4 136.16(15) . . ?
N6 Cd1 O8 84.18(15) . . ?
N6 Cd1 C7 111.14(17) . . ?
O4 Cd2 O5 153.90(14) . . ?
O4 Cd2 C20 126.98(17) . . ?
O5 Cd2 C20 27.26(17) . . ?
O1 Cd2 O4 110.60(15) . . ?
O1 Cd2 O5 94.40(15) . . ?
O1 Cd2 C20 121.58(18) . . ?
O1 Cd2 O6 148.90(17) . . ?
O1 Cd2 N1 92.22(18) . . ?
O6 Cd2 O4 100.25(15) . . ?
O6 Cd2 O5 54.49(15) . . ?
O6 Cd2 C20 27.36(17) . . ?
O6 Cd2 N1 92.48(17) . . ?
N1 Cd2 O4 88.43(17) . . ?
N1 Cd2 O5 98.24(18) . . ?
N1 Cd2 C20 97.88(18) . . ?
O30 Cd2 O4 85.35(18) . . ?
O30 Cd2 O5 87.93(18) . . ?
O30 Cd2 C20 86.90(19) . . ?
O30 Cd2 O1 88.8(2) . . ?
O30 Cd2 O6 89.88(19) . . ?
O30 Cd2 N1 173.7(2) . . ?
O31 Cd3 C48 119.1(2) . . ?
O31 Cd3 O9 142.55(18) . . ?
O31 Cd3 C54 93.8(2) . . ?
O31 Cd3 O12 109.7(2) . . ?
O10 Cd3 O31 93.57(19) . . ?
O10 Cd3 C48 28.06(19) . . ?
O10 Cd3 O9 56.04(18) . . ?
O10 Cd3 C54 127.71(19) . . ?
O10 Cd3 N8 121.4(2) . . ?
O10 Cd3 O11 105.2(2) . . ?
O10 Cd3 O12 143.7(2) . . ?
C48 Cd3 C54 129.77(19) . . ?
O9 Cd3 C48 27.98(19) . . ?
O9 Cd3 C54 121.4(2) . . ?
N8 Cd3 O31 90.7(2) . . ?
N8 Cd3 C48 106.4(2) . . ?
N8 Cd3 O9 88.6(2) . . ?
N8 Cd3 C54 110.2(2) . . ?
N8 Cd3 O12 86.7(2) . . ?
O11 Cd3 O31 80.9(2) . . ?
O11 Cd3 C48 118.0(2) . . ?
O11 Cd3 O9 124.8(2) . . ?
O11 Cd3 C54 26.6(2) . . ?
O11 Cd3 N8 133.1(2) . . ?
O11 Cd3 O12 54.5(2) . . ?
O12 Cd3 C48 128.8(2) . . ?
O12 Cd3 O9 107.6(2) . . ?
O12 Cd3 C54 27.9(2) . . ?
C109 C1 C40 121.6(5) . . ?
C109 C1 C117 117.5(5) . . ?
C117 C1 C40 120.9(5) . . ?
C46 O2 Cd1 134.1(4) . . ?
Cd1 O3 Cd1 102.26(15) . 2_554 ?
C14 O3 Cd1 114.3(3) . 2_554 ?
C14 O3 Cd1 99.6(3) . . ?
C58 C4 H 120.3 . . ?
C58 C4 C60 119.5(6) . . ?
C60 C4 H 120.3 . . ?
Cd2 O4 Cd1 109.97(14) . . ?
C14 O4 Cd1 87.3(3) . . ?
C14 O4 Cd2 131.2(4) . . ?
C7 O8 Cd1 86.2(3) . . ?
O8 C7 Cd1 66.6(3) . . ?
O8 C7 O7 121.4(5) . . ?
O8 C7 C38 120.9(5) . . ?
O7 C7 Cd1 55.3(3) . . ?
O7 C7 C38 117.7(5) . . ?
C38 C7 Cd1 168.6(4) . . ?
C25 N3 C34 118.5(4) . . ?
C32 N3 C25 119.7(4) . . ?
C32 N3 C34 121.4(4) . . ?
C7 O7 Cd1 96.7(3) . . ?
C42 C11 HA 119.8 . . ?
C42 C11 C45 120.4(6) . . ?
C45 C11 HA 119.8 . . ?
C55 C12 HB 119.6 . . ?
C55 C12 C84 120.8(6) . . ?
C84 C12 HB 119.6 . . ?
O3 C14 C47 118.3(5) . . ?
O4 C14 O3 120.6(5) . . ?
O4 C14 C47 121.1(5) . . ?
C35 N4 C37 116.5(4) . . ?
C79 N4 C35 120.3(4) . . ?
C79 N4 C37 123.1(4) . . ?
C20 O5 Cd2 87.8(4) . . ?
Cd3 O31 HC 109.3 . . ?
C27 C19 HD 120.0 . . ?
C27 C19 C32 120.1(5) . . ?
C32 C19 HD 120.0 . . ?
O5 C20 Cd2 65.0(3) . . ?
O5 C20 O6 121.9(5) . . ?
O5 C20 C43 120.3(6) . . ?
O6 C20 Cd2 57.4(3) . . ?
O6 C20 C43 117.7(5) . . ?
C43 C20 Cd2 171.5(5) . . ?
C46 O1 Cd2 116.9(4) . . ?
C91 C25 N3 120.3(5) . . ?
C91 C25 C110 119.6(5) . . ?
C110 C25 N3 120.1(5) . . ?
C38 C26 HE 119.5 . . ?
C41 C26 HE 119.5 . . ?
C41 C26 C38 121.1(5) . . ?
C19 C27 HF 119.6 . . ?
C19 C27 C47 120.9(5) . . ?
C47 C27 HF 119.6 . . ?
C20 O6 Cd2 95.3(3) . . ?
C32 C30 HG 119.5 . . ?
C82 C30 HG 119.5 . . ?
C82 C30 C32 120.9(5) . . ?
C38 C31 HH 119.5 . . ?
C44 C31 HH 119.5 . . ?
C44 C31 C38 121.0(5) . . ?
C19 C32 N3 120.7(5) . . ?
C19 C32 C30 118.4(5) . . ?
C30 C32 N3 120.9(5) . . ?
C88 N1 Cd2 120.6(4) . . ?
C88 N1 C104 116.9(5) . . ?
C104 N1 Cd2 120.8(4) . . ?
C45 C34 N3 121.5(5) . . ?
C45 C34 C90 119.6(5) . . ?
C90 C34 N3 118.9(5) . . ?
C52 C35 N4 118.3(6) . . ?
C116 C35 N4 121.4(6) . . ?
C116 C35 C52 120.2(6) . . ?
C53 C37 N4 118.7(5) . . ?
C58 C37 N4 122.1(5) . . ?
C58 C37 C53 119.2(5) . . ?
C26 C38 C7 121.7(5) . . ?
C26 C38 C31 117.9(5) . . ?
C31 C38 C7 120.3(5) . . ?
C48 O10 Cd3 95.3(4) . . ?
C87 C40 C1 120.8(6) . . ?
C87 C40 C93 118.1(5) . . ?
C93 C40 C1 121.1(6) . . ?
C26 C41 HI 119.6 . . ?
C26 C41 C79 120.7(5) . 7_454 ?
C79 C41 HI 119.6 7_454 . ?
C11 C42 C48 118.7(6) . . ?
C105 C42 C11 118.4(5) . . ?
C105 C42 C48 122.8(6) . . ?
C50 C43 C20 122.0(5) . . ?
C50 C43 C70 117.8(5) . . ?
C70 C43 C20 120.2(6) . . ?
C31 C44 HJ 119.6 . . ?
C31 C44 C79 120.9(5) . 7_454 ?
C79 C44 HJ 119.6 7_454 . ?
C11 C45 HK 119.9 . . ?
C34 C45 C11 120.2(6) . . ?
C34 C45 HK 119.9 . . ?
O2 C46 O1 122.2(5) . . ?
O2 C46 C60 118.9(5) . . ?
O1 C46 C60 118.8(5) . . ?
C27 C47 C14 119.1(5) . . ?
C82 C47 C14 122.3(5) . . ?
C82 C47 C27 118.5(5) . . ?
O10 C48 Cd3 56.7(3) . . ?
O10 C48 C42 118.6(6) . . ?
C42 C48 Cd3 175.3(5) . . ?
O9 C48 Cd3 64.8(3) . . ?
O9 C48 O10 121.5(6) . . ?
O9 C48 C42 119.9(6) . . ?
C48 O9 Cd3 87.2(4) . . ?
C43 C50 HL 119.7 . . ?
C43 C50 C110 120.7(6) . 5 ?
C110 C50 HL 119.7 5 . ?
C35 C52 HM 120.7 . . ?
C35 C52 C195 118.6(7) . 5_565 ?
C195 C52 HM 120.7 5_565 . ?
C37 C53 HN 120.0 . . ?
C74 C53 C37 119.9(5) . . ?
C74 C53 HN 120.0 . . ?
C59 C54 Cd3 174.2(5) . . ?
O11 C54 Cd3 58.0(4) . . ?
O11 C54 C59 120.1(7) . . ?
O11 C54 O12 120.2(6) . . ?
O12 C54 Cd3 62.6(4) . . ?
O12 C54 C59 119.6(7) . . ?
C12 C55 HO 119.5 . . ?
C62 C55 C12 121.0(6) . . ?
C62 C55 HO 119.5 . . ?
C76 C56 N2 121.1(6) . . ?
C112 C56 N2 120.2(6) . . ?
C112 C56 C76 118.7(6) . . ?
C4 C58 HP 119.5 . . ?
C37 C58 C4 120.9(6) . . ?
C37 C58 HP 119.5 . . ?
C119 C59 C54 122.3(7) . . ?
C195 C59 C54 118.7(7) . . ?
C195 C59 C119 119.0(6) . . ?
C4 C60 C46 120.8(5) . . ?
C74 C60 C4 119.0(5) . . ?
C74 C60 C46 120.2(5) . . ?
C84 C61 HQ 119.4 . . ?
C106 C61 HQ 119.4 . . ?
C106 C61 C84 121.1(6) . . ?
C55 C62 N2 120.2(6) . . ?
C55 C62 C106 118.5(6) . . ?
C106 C62 N2 121.3(6) . . ?
C71 C67 HR 119.9 . . ?
C104 C67 HR 119.9 . . ?
C104 C67 C71 120.1(5) . . ?
C43 C70 HS 118.9 . . ?
C91 C70 C43 122.3(6) 5 . ?
C91 C70 HS 118.9 5 . ?
C67 C71 C77 116.1(5) . . ?
C67 C71 C84 121.3(5) . . ?
C77 C71 C84 122.5(6) . . ?
C53 C74 C60 121.4(5) . . ?
C53 C74 HT 119.3 . . ?
C60 C74 HT 119.3 . . ?
C56 N2 C62 121.2(5) . . ?
C56 N2 C94 118.8(5) . . ?
C62 N2 C94 119.4(5) . . ?
C56 C76 HU 119.5 . . ?
C87 C76 C56 121.0(6) . . ?
C87 C76 HU 119.5 . . ?
C71 C77 HV 120.1 . . ?
C88 C77 C71 119.8(6) . . ?
C88 C77 HV 120.1 . . ?
C41 C79 N4 120.2(5) 7_454 . ?
C44 C79 N4 121.5(5) 7_454 . ?
C44 C79 C41 118.2(5) 7_454 7_454 ?
C30 C82 C47 121.0(5) . . ?
C30 C82 HW 119.5 . . ?
C47 C82 HW 119.5 . . ?
C12 C84 C71 121.4(5) . . ?
C61 C84 C12 117.7(6) . . ?
C61 C84 C71 120.9(6) . . ?
C191 N8 Cd3 123.3(6) . . ?
C192 N8 Cd3 120.2(5) . . ?
C192 N8 C191 115.8(7) . . ?
C40 C87 HX 119.4 . . ?
C76 C87 C40 121.2(6) . . ?
C76 C87 HX 119.4 . . ?
N1 C88 C77 123.4(6) . . ?
N1 C88 HY 118.3 . . ?
C77 C88 HY 118.3 . . ?
C94 C89 HZ 119.3 . . ?
C94 C89 C96 121.4(7) . . ?
C96 C89 HZ 119.3 . . ?
C34 C90 H1 120.2 . . ?
C34 C90 C105 119.6(6) . . ?
C105 C90 H1 120.2 . . ?
C70 C91 C25 119.6(6) 5 . ?
C117 C92 H2 118.3 5_565 . ?
N6 C92 H2 118.3 . . ?
N6 C92 C117 123.5(6) . 5_565 ?
C40 C93 H3 119.7 . . ?
C112 C93 C40 120.5(6) . . ?
C112 C93 H3 119.7 . . ?
C89 C94 N2 121.1(6) . . ?
C133 C94 N2 120.5(7) . . ?
C133 C94 C89 118.3(6) . . ?
C96 C95 C103 120.2(7) . . ?
C127 C95 C96 117.9(7) . . ?
C127 C95 C103 121.9(7) . . ?
C89 C96 H4 120.0 . . ?
C95 C96 C89 120.0(7) . . ?
C95 C96 H4 120.0 . . ?
N6 C101 C109 122.8(6) 5_565 . ?
C137 C103 C95 122.2(7) . . ?
C137 C103 C190 115.1(8) . . ?
C190 C103 C95 122.7(8) . . ?
N1 C104 C67 123.6(6) . . ?
N1 C104 H5 118.2 . . ?
C67 C104 H5 118.2 . . ?
C42 C105 C90 121.8(6) . . ?
C42 C105 H6 119.1 . . ?
C90 C105 H6 119.1 . . ?
C61 C106 C62 120.8(6) . . ?
C61 C106 H7 119.6 . . ?
C62 C106 H7 119.6 . . ?
C1 C109 C101 120.1(6) . . ?
C1 C109 H8 120.0 . . ?
C101 C109 H8 120.0 . . ?
C25 C110 C50 120.0(6) . 5 ?
C25 C110 H9 120.0 . . ?
C50 C110 H9 120.0 5 . ?
C54 O11 Cd3 95.3(5) . . ?
C56 C112 H10 119.8 . . ?
C93 C112 C56 120.5(6) . . ?
C93 C112 H10 119.8 . . ?
C54 O12 Cd3 89.4(4) . . ?
C35 C116 H11 120.6 . . ?
C35 C116 C119 118.8(7) . 5_565 ?
C119 C116 H11 120.6 5_565 . ?
C92 C117 C1 118.5(6) 5_565 . ?
C59 C119 C116 121.6(7) . 5_565 ?
C59 C119 H12 119.2 . . ?
C116 C119 H12 119.2 5_565 . ?
C95 C127 H13 119.1 . . ?
C95 C127 C133 121.8(8) . . ?
C133 C127 H13 119.1 . . ?
C94 C133 C127 120.6(8) . . ?
C94 C133 H14 119.7 . . ?
C127 C133 H14 119.7 . . ?
C92 N6 Cd1 121.6(4) . . ?
C92 N6 C101 117.6(5) . 5_565 ?
C101 N6 Cd1 120.7(4) 5_565 . ?
C103 C137 H15 119.0 . . ?
C103 C137 C191 122.1(8) . 7_556 ?
C191 C137 H15 119.0 7_556 . ?
N8 C191 C137 121.1(9) . 7_556 ?
N8 C191 H16 119.4 . . ?
C137 C191 H16 119.4 7_556 . ?
C192 C190 C103 119.5(10) 7_556 . ?
N8 C192 C190 126.3(9) . 7_556 ?
N8 C192 H17 116.8 . . ?
C190 C192 H17 116.8 7_556 . ?
C52 C195 H18 119.1 5_565 . ?
C59 C195 C52 121.7(7) . 5_565 ?
C59 C195 H18 119.1 . . ?
Cd2 O30 H19 109.1 . . ?
C301 C302 C305 120.0 . . ?
C301 C302 C307 121.4(10) . . ?
C305 C302 C307 118.6(11) . . ?
C302 C301 H301 120.0 . . ?
C304 C301 C302 120.0 . . ?
C304 C301 H301 120.0 . . ?
C301 C304 H304 120.0 . . ?
C306 C304 C301 120.0 . . ?
C306 C304 H304 120.0 . . ?
C304 C306 H306 120.0 . . ?
C304 C306 C303 120.0 . . ?
C303 C306 H306 120.0 . . ?
C306 C303 H303 120.0 . . ?
C305 C303 C306 120.0 . . ?
C305 C303 H303 120.0 . . ?
C302 C305 H305 120.0 . . ?
C303 C305 C302 120.0 . . ?
C303 C305 H305 120.0 . . ?
H30A C308 H30B 108.6 . . ?
C312 C308 H30A 110.3 . . ?
C312 C308 H30B 110.3 . . ?
C312 C308 N309 107.0(13) . . ?
N309 C308 H30A 110.3 . . ?
N309 C308 H30B 110.3 . . ?
C311 C312 H31C 110.1 . . ?
C311 C312 H31D 110.1 . . ?
C308 C312 C311 108.0(11) . . ?
C308 C312 H31C 110.1 . . ?
C308 C312 H31D 110.1 . . ?
H31C C312 H31D 108.4 . . ?
C308 N309 C310 99.4(11) . . ?
C307 N309 C308 112(2) . . ?
C307 N309 C310 144(2) . . ?
C311 C310 N309 105.9(11) . . ?
C311 C310 H31E 110.6 . . ?
C311 C310 H31F 110.6 . . ?
N309 C310 H31E 110.6 . . ?
N309 C310 H31F 110.6 . . ?
H31E C310 H31F 108.7 . . ?
C302 C307 H30C 100.2 . . ?
C302 C307 H30D 100.2 . . ?
N309 C307 C302 146(2) . . ?
N309 C307 H30C 100.2 . . ?
N309 C307 H30D 100.2 . . ?
H30C C307 H30D 104.2 . . ?

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 C46 O1 92.3(7) . . . . ?
Cd1 O2 C46 C60 -89.3(7) . . . . ?
Cd1 O3 C14 O4 6.4(6) . . . . ?
Cd1 O3 C14 O4 -101.8(5) 2_554 . . . ?
Cd1 O3 C14 C47 -174.0(4) . . . . ?
Cd1 O3 C14 C47 77.8(6) 2_554 . . . ?
Cd1 O4 C14 O3 -5.7(5) . . . . ?
Cd1 O4 C14 C47 174.7(5) . . . . ?
Cd1 O8 C7 O7 -8.2(6) . . . . ?
Cd1 O8 C7 C38 170.4(6) . . . . ?
Cd1 C7 C38 C26 -75(2) . . . . ?
Cd1 C7 C38 C31 103(2) . . . . ?
Cd2 O4 C14 O3 -120.0(5) . . . . ?
Cd2 O4 C14 C47 60.4(7) . . . . ?
Cd2 O5 C20 O6 7.2(6) . . . . ?
Cd2 O5 C20 C43 -172.4(6) . . . . ?
Cd2 O1 C46 O2 -15.6(8) . . . . ?
Cd2 O1 C46 C60 166.0(4) . . . . ?
Cd2 N1 C88 C77 164.3(5) . . . . ?
Cd2 N1 C104 C67 -163.5(6) . . . . ?
Cd3 O10 C48 C42 -179.5(4) . . . . ?
Cd3 O10 C48 O9 -0.6(7) . . . . ?
Cd3 N8 C191 C137 169.1(8) . . . 7_556 ?
Cd3 N8 C192 C190 -173.0(16) . . . 7_556 ?
C1 C40 C87 C76 -177.9(6) . . . . ?
C1 C40 C93 C112 177.1(6) . . . . ?
O2 C46 C60 C4 -173.0(6) . . . . ?
O2 C46 C60 C74 7.2(9) . . . . ?
O3 C14 C47 C27 23.2(8) . . . . ?
O3 C14 C47 C82 -154.7(6) . . . . ?
C4 C60 C74 C53 -2.2(10) . . . . ?
O4 C14 C47 C27 -157.1(6) . . . . ?
O4 C14 C47 C82 24.9(9) . . . . ?
O8 C7 O7 Cd1 9.1(7) . . . . ?
O8 C7 C38 C26 155.4(6) . . . . ?
O8 C7 C38 C31 -26.2(9) . . . . ?
N3 C25 C91 C70 176.3(6) . . . 5 ?
N3 C25 C110 C50 -177.9(6) . . . 5 ?
N3 C34 C45 C11 179.3(5) . . . . ?
N3 C34 C90 C105 179.6(6) . . . . ?
O7 C7 C38 C26 -25.9(9) . . . . ?
O7 C7 C38 C31 152.4(6) . . . . ?
C11 C42 C48 O10 -7.8(8) . . . . ?
C11 C42 C48 O9 173.3(6) . . . . ?
C11 C42 C105 C90 -1.7(9) . . . . ?
C12 C55 C62 N2 179.9(7) . . . . ?
C12 C55 C62 C106 -0.3(11) . . . . ?
C14 C47 C82 C30 175.2(6) . . . . ?
N4 C35 C52 C195 178.5(6) . . . 5_565 ?
N4 C35 C116 C119 -179.7(6) . . . 5_565 ?
N4 C37 C53 C74 179.4(6) . . . . ?
N4 C37 C58 C4 -179.5(6) . . . . ?
O5 C20 O6 Cd2 -7.7(7) . . . . ?
O5 C20 C43 C50 -0.4(10) . . . . ?
O5 C20 C43 C70 179.4(6) . . . . ?
C19 C27 C47 C14 -179.1(5) . . . . ?
C19 C27 C47 C82 -1.1(9) . . . . ?
C20 C43 C50 C110 -177.9(6) . . . 5 ?
C20 C43 C70 C91 179.5(6) . . . 5 ?
O1 C46 C60 C4 5.5(9) . . . . ?
O1 C46 C60 C74 -174.4(6) . . . . ?
C25 N3 C32 C19 165.6(6) . . . . ?
C25 N3 C32 C30 -13.5(9) . . . . ?
C25 N3 C34 C45 135.0(6) . . . . ?
C25 N3 C34 C90 -45.1(8) . . . . ?
C27 C19 C32 N3 179.2(6) . . . . ?
C27 C19 C32 C30 -1.7(9) . . . . ?
C27 C47 C82 C30 -2.8(10) . . . . ?
O6 C20 C43 C50 -180.0(6) . . . . ?
O6 C20 C43 C70 -0.3(9) . . . . ?
C32 N3 C25 C91 -55.6(9) . . . . ?
C32 N3 C25 C110 123.7(7) . . . . ?
C32 N3 C34 C45 -38.3(9) . . . . ?
C32 N3 C34 C90 141.7(6) . . . . ?
C32 C19 C27 C47 3.3(9) . . . . ?
C32 C30 C82 C47 4.5(10) . . . . ?
C34 N3 C25 C91 131.0(7) . . . . ?
C34 N3 C25 C110 -49.6(9) . . . . ?
C34 N3 C32 C19 -21.3(9) . . . . ?
C34 N3 C32 C30 159.6(6) . . . . ?
C34 C90 C105 C42 1.7(10) . . . . ?
C35 N4 C37 C53 -47.6(9) . . . . ?
C35 N4 C37 C58 129.9(7) . . . . ?
C35 N4 C79 C41 -11.5(10) . . . 7_454 ?
C35 N4 C79 C44 168.8(6) . . . 7_454 ?
C37 N4 C35 C52 -57.2(8) . . . . ?
C37 N4 C35 C116 122.7(7) . . . . ?
C37 N4 C79 C41 164.0(6) . . . 7_454 ?
C37 N4 C79 C44 -15.8(10) . . . 7_454 ?
C37 C53 C74 C60 0.3(10) . . . . ?
C38 C7 O7 Cd1 -169.5(5) . . . . ?
C38 C26 C41 C79 -3.7(10) . . . 7_454 ?
C38 C31 C44 C79 -0.8(10) . . . 7_454 ?
O10 C48 O9 Cd3 0.6(6) . . . . ?
C40 C1 C109 C101 178.6(6) . . . . ?
C40 C1 C117 C92 -177.5(6) . . . 5_565 ?
C40 C93 C112 C56 1.6(11) . . . . ?
C41 C26 C38 C7 -177.4(6) . . . . ?
C41 C26 C38 C31 4.2(10) . . . . ?
C42 C11 C45 C34 0.6(9) . . . . ?
C42 C48 O9 Cd3 179.4(5) . . . . ?
C43 C20 O6 Cd2 171.9(5) . . . . ?
C44 C31 C38 C7 179.6(6) . . . . ?
C44 C31 C38 C26 -1.9(10) . . . . ?
C45 C11 C42 C48 177.9(5) . . . . ?
C45 C11 C42 C105 0.6(9) . . . . ?
C45 C34 C90 C105 -0.5(9) . . . . ?
C46 C60 C74 C53 177.6(6) . . . . ?
C48 C42 C105 C90 -178.9(6) . . . . ?
C50 C43 C70 C91 -0.7(11) . . . 5 ?
C52 C35 C116 C119 0.1(11) . . . 5_565 ?
C53 C37 C58 C4 -2.0(10) . . . . ?
C54 C59 C119 C116 179.2(7) . . . 5_565 ?
C54 C59 C195 C52 -178.0(6) . . . 5_565 ?
C55 C12 C84 C61 -2.8(10) . . . . ?
C55 C12 C84 C71 175.9(6) . . . . ?
C55 C62 N2 C56 157.9(7) . . . . ?
C55 C62 N2 C94 -30.9(10) . . . . ?
C55 C62 C106 C61 -1.5(11) . . . . ?
C56 N2 C94 C89 124.8(8) . . . . ?
C56 N2 C94 C133 -53.5(11) . . . . ?
C56 C76 C87 C40 0.0(11) . . . . ?
C58 C4 C60 C46 -177.8(6) . . . . ?
C58 C4 C60 C74 2.0(10) . . . . ?
C58 C37 C53 C74 1.8(10) . . . . ?
C59 C54 O11 Cd3 173.6(6) . . . . ?
C59 C54 O12 Cd3 -173.9(6) . . . . ?
C60 C4 C58 C37 0.1(10) . . . . ?
C62 N2 C94 C89 -46.6(10) . . . . ?
C62 N2 C94 C133 135.2(8) . . . . ?
C67 C71 C77 C88 3.1(10) . . . . ?
C67 C71 C84 C12 -145.0(7) . . . . ?
C67 C71 C84 C61 33.7(10) . . . . ?
C70 C43 C50 C110 2.4(10) . . . 5 ?
C71 C67 C104 N1 -0.1(11) . . . . ?
C71 C77 C88 N1 -1.4(11) . . . . ?
N2 C56 C76 C87 -179.5(7) . . . . ?
N2 C56 C112 C93 178.6(6) . . . . ?
N2 C62 C106 C61 178.2(7) . . . . ?
N2 C94 C133 C127 175.1(8) . . . . ?
C76 C56 N2 C62 135.5(7) . . . . ?
C76 C56 N2 C94 -35.7(10) . . . . ?
C76 C56 C112 C93 -0.8(11) . . . . ?
C77 C71 C84 C12 31.7(10) . . . . ?
C77 C71 C84 C61 -149.6(7) . . . . ?
C79 N4 C35 C52 118.5(7) . . . . ?
C79 N4 C35 C116 -61.6(9) . . . . ?
C79 N4 C37 C53 136.8(6) . . . . ?
C79 N4 C37 C58 -45.7(9) . . . . ?
C82 C30 C32 N3 176.9(6) . . . . ?
C82 C30 C32 C19 -2.2(10) . . . . ?
C84 C12 C55 C62 2.5(11) . . . . ?
C84 C61 C106 C62 1.2(12) . . . . ?
C84 C71 C77 C88 -173.8(6) . . . . ?
C87 C40 C93 C112 -1.6(10) . . . . ?
C88 N1 C104 C67 1.9(11) . . . . ?
C89 C94 C133 C127 -3.2(13) . . . . ?
C90 C34 C45 C11 -0.6(9) . . . . ?
C91 C25 C110 C50 1.5(10) . . . 5 ?
C93 C40 C87 C76 0.8(10) . . . . ?
C94 C89 C96 C95 -0.9(12) . . . . ?
C95 C103 C137 C191 -176.7(9) . . . 7_556 ?
C95 C103 C190 C192 180.0(15) . . . 7_556 ?
C95 C127 C133 C94 2.1(15) . . . . ?
C96 C89 C94 N2 -175.6(7) . . . . ?
C96 C89 C94 C133 2.7(12) . . . . ?
C96 C95 C103 C137 -20.3(13) . . . . ?
C96 C95 C103 C190 159.4(12) . . . . ?
C96 C95 C127 C133 -0.3(13) . . . . ?
C103 C95 C96 C89 178.2(7) . . . . ?
C103 C95 C127 C133 -178.7(8) . . . . ?
C104 N1 C88 C77 -1.1(10) . . . . ?
C104 C67 C71 C77 -2.4(10) . . . . ?
C104 C67 C71 C84 174.6(7) . . . . ?
C105 C42 C48 O10 169.4(6) . . . . ?
C105 C42 C48 O9 -9.5(9) . . . . ?
C106 C61 C84 C12 1.0(11) . . . . ?
C106 C61 C84 C71 -177.7(7) . . . . ?
C106 C62 N2 C56 -21.8(11) . . . . ?
C106 C62 N2 C94 149.3(7) . . . . ?
C109 C1 C40 C87 25.6(10) . . . . ?
C109 C1 C40 C93 -153.0(7) . . . . ?
C109 C1 C117 C92 0.7(10) . . . 5_565 ?
C110 C25 C91 C70 -3.1(10) . . . 5 ?
O11 C54 C59 C119 176.6(8) . . . . ?
O11 C54 C59 C195 -4.7(11) . . . . ?
O11 C54 O12 Cd3 7.4(8) . . . . ?
C112 C56 N2 C62 -43.9(10) . . . . ?
C112 C56 N2 C94 144.9(7) . . . . ?
C112 C56 C76 C87 -0.1(11) . . . . ?
O12 C54 C59 C119 -2.1(11) . . . . ?
O12 C54 C59 C195 176.6(7) . . . . ?
O12 C54 O11 Cd3 -7.7(8) . . . . ?
C116 C35 C52 C195 -1.3(10) . . . 5_565 ?
C117 C1 C40 C87 -156.3(7) . . . . ?
C117 C1 C40 C93 25.1(10) . . . . ?
C117 C1 C109 C101 0.5(10) . . . . ?
C117 C92 N6 Cd1 -175.8(5) 5_565 . . . ?
C117 C92 N6 C101 0.7(10) 5_565 . . 5_565 ?
C119 C59 C195 C52 0.8(11) . . . 5_565 ?
C127 C95 C96 C89 -0.3(12) . . . . ?
C127 C95 C103 C137 158.1(10) . . . . ?
C127 C95 C103 C190 -22.1(16) . . . . ?
N6 C101 C109 C1 -1.9(11) 5_565 . . . ?
C137 C103 C190 C192 0(2) . . . 7_556 ?
C191 N8 C192 C190 -2(3) . . . 7_556 ?
C190 C103 C137 C191 3.6(18) . . . 7_556 ?
C192 N8 C191 C137 -1.3(17) . . . 7_556 ?
C195 C59 C119 C116 0.5(12) . . . 5_565 ?
C302 C301 C304 C306 0.0 . . . . ?
C301 C302 C305 C303 0.0 . . . . ?
C301 C302 C307 N309 -11(7) . . . . ?
C301 C304 C306 C303 0.0 . . . . ?
C304 C306 C303 C305 0.0 . . . . ?
C306 C303 C305 C302 0.0 . . . . ?
C305 C302 C301 C304 0.0 . . . . ?
C305 C302 C307 N309 168(5) . . . . ?
C308 N309 C310 C311 31(3) . . . . ?
C308 N309 C307 C302 -99(6) . . . . ?
C312 C311 C310 N309 -15(3) . . . . ?
C312 C308 N309 C310 -37(3) . . . . ?
C312 C308 N309 C307 161(3) . . . . ?
N309 C308 C312 C311 30(4) . . . . ?
C310 C311 C312 C308 -9(4) . . . . ?
C310 N309 C307 C302 112(6) . . . . ?
C307 C302 C301 C304 178(3) . . . . ?
C307 C302 C305 C303 -178(3) . . . . ?
C307 N309 C310 C311 -178(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
