# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_CP1
_database_code_depnum_ccdc_archive 'CCDC 2109245'
loop_
_audit_author_name
_audit_author_address
'Feilong Hu'
;guangxi university for nationalities
China
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C86 H72 Cd2 N4 O18'
_chemical_formula_weight         1674.27

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.965(4)
_cell_length_b                   18.973(7)
_cell_length_c                   19.218(7)
_cell_angle_alpha                65.209(4)
_cell_angle_beta                 89.771(5)
_cell_angle_gamma                84.840(5)
_cell_volume                     3942(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2500
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      28.54

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.612
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.887
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25744
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.168
_diffrn_reflns_theta_max         28.540
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.867
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             17371
_reflns_number_gt                12273
_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       ?
_computing_data_reduction        ?
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0501P)²] 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         17371
_refine_ls_number_parameters     1012
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1036
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_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
C1 C -0.6613(3) 0.39037(17) 0.15078(17) 0.0413(7) Uani 1 1 d . . . . .
H1 H -0.707540 0.400007 0.108345 0.050 Uiso 1 1 calc R U . . .
C2 C -0.6627(3) 0.31991(16) 0.21318(17) 0.0424(7) Uani 1 1 d . . . . .
H2 H -0.709567 0.283740 0.212354 0.051 Uiso 1 1 calc R U . . .
C3 C -0.5937(3) 0.30244(16) 0.27792(17) 0.0376(7) Uani 1 1 d . . . . .
C4 C -0.5268(3) 0.36033(17) 0.27442(17) 0.0427(7) Uani 1 1 d . . . . .
H4 H -0.478959 0.351934 0.315751 0.051 Uiso 1 1 calc R U . . .
C5 C -0.5314(3) 0.42990(17) 0.20987(17) 0.0417(7) Uani 1 1 d . . . . .
H5 H -0.486711 0.467748 0.209336 0.050 Uiso 1 1 calc R U . . .
C6 C -0.5971(3) 0.22902(16) 0.34598(18) 0.0440(8) Uani 1 1 d . . . . .
H6 H -0.646105 0.194643 0.343669 0.053 Uiso 1 1 calc R U . . .
C7 C -0.5366(3) 0.20667(16) 0.41100(18) 0.0442(8) Uani 1 1 d . . . . .
H7 H -0.484007 0.239253 0.412619 0.053 Uiso 1 1 calc R U . . .
C8 C -0.5463(3) 0.13428(16) 0.48073(17) 0.0414(7) Uani 1 1 d . . . . .
C9 C -0.6453(3) 0.09911(18) 0.49441(18) 0.0506(9) Uani 1 1 d . . . . .
H9 H -0.704416 0.121817 0.458373 0.061 Uiso 1 1 calc R U . . .
C10 C -0.6611(3) 0.03143(18) 0.55936(18) 0.0503(8) Uani 1 1 d . . . . .
C11 C -0.5715(3) -0.00240(17) 0.61407(18) 0.0449(8) Uani 1 1 d . . . . .
C12 C -0.4728(3) 0.03283(18) 0.60001(19) 0.0517(9) Uani 1 1 d . . . . .
H12 H -0.413578 0.010002 0.635922 0.062 Uiso 1 1 calc R U . . .
C13 C -0.4567(3) 0.10035(17) 0.53543(19) 0.0488(8) Uani 1 1 d . . . . .
C14 C -0.3453(3) 0.1354(2) 0.5256(2) 0.0802(14) Uani 1 1 d . . . . .
H14A H -0.355126 0.183044 0.532006 0.120 Uiso 1 1 calc R U . . .
H14B H -0.319139 0.145966 0.475207 0.120 Uiso 1 1 calc R U . . .
H14C H -0.291238 0.099234 0.563327 0.120 Uiso 1 1 calc R U . . .
C15 C -0.7735(4) -0.0016(3) 0.5691(2) 0.0887(16) Uani 1 1 d . . . . .
H15A H -0.826404 0.034844 0.530619 0.133 Uiso 1 1 calc R U . . .
H15B H -0.800087 -0.010798 0.619036 0.133 Uiso 1 1 calc R U . . .
H15C H -0.765259 -0.049859 0.563664 0.133 Uiso 1 1 calc R U . . .
C16 C -0.5847(3) -0.07395(17) 0.68292(19) 0.0514(9) Uani 1 1 d . . . . .
H16 H -0.645192 -0.100877 0.681404 0.062 Uiso 1 1 calc R U . . .
C17 C -0.5219(3) -0.10498(17) 0.74666(19) 0.0499(8) Uani 1 1 d . . . . .
H17 H -0.464061 -0.077195 0.750892 0.060 Uiso 1 1 calc R U . . .
C18 C -0.5356(3) -0.17940(16) 0.81118(17) 0.0407(7) Uani 1 1 d . . . . .
C19 C -0.6143(3) -0.22910(17) 0.80945(18) 0.0473(8) Uani 1 1 d . . . . .
H19 H -0.661718 -0.214500 0.766457 0.057 Uiso 1 1 calc R U . . .
C20 C -0.6214(3) -0.29947(17) 0.87132(18) 0.0451(8) Uani 1 1 d . . . . .
H20 H -0.673927 -0.331581 0.868521 0.054 Uiso 1 1 calc R U . . .
C21 C -0.4812(3) -0.27705(17) 0.93714(18) 0.0443(8) Uani 1 1 d . . . . .
H21 H -0.435045 -0.292948 0.980935 0.053 Uiso 1 1 calc R U . . .
C22 C -0.4681(3) -0.20582(17) 0.87708(18) 0.0475(8) Uani 1 1 d . . . . .
H22 H -0.413689 -0.175535 0.881044 0.057 Uiso 1 1 calc R U . . .
C23 C 0.5248(2) 0.54439(15) 0.31263(15) 0.0331(6) Uani 1 1 d . . . . .
H23 H 0.472098 0.509458 0.317961 0.040 Uiso 1 1 calc R U . . .
C24 C 0.5215(2) 0.61118(15) 0.24582(16) 0.0346(6) Uani 1 1 d . . . . .
H24 H 0.467556 0.620767 0.207418 0.042 Uiso 1 1 calc R U . . .
C25 C 0.5997(2) 0.66461(15) 0.23591(15) 0.0331(6) Uani 1 1 d . . . . .
C26 C 0.6787(3) 0.64517(17) 0.29587(17) 0.0462(8) Uani 1 1 d . . . . .
H26 H 0.733520 0.678329 0.291721 0.055 Uiso 1 1 calc R U . . .
C27 C 0.6756(3) 0.57689(18) 0.36133(17) 0.0463(8) Uani 1 1 d . . . . .
H27 H 0.728828 0.565416 0.400642 0.056 Uiso 1 1 calc R U . . .
C28 C 0.6022(3) 0.73869(16) 0.16768(17) 0.0413(7) Uani 1 1 d . . . . .
H28 H 0.659747 0.768937 0.166621 0.050 Uiso 1 1 calc R U . . .
C29 C 0.5313(3) 0.76688(16) 0.10760(17) 0.0402(7) Uani 1 1 d . . . . .
H29 H 0.472592 0.737615 0.108310 0.048 Uiso 1 1 calc R U . . .
C30 C 0.5379(3) 0.84110(16) 0.03956(16) 0.0382(7) Uani 1 1 d . . . . .
C31 C 0.4444(3) 0.88064(17) -0.00952(17) 0.0427(7) Uani 1 1 d . . . . .
C32 C 0.4570(3) 0.95073(16) -0.07197(17) 0.0429(8) Uani 1 1 d . . . . .
H32 H 0.394305 0.977702 -0.103362 0.051 Uiso 1 1 calc R U . . .
C33 C 0.5596(3) 0.98246(16) -0.08971(17) 0.0412(7) Uani 1 1 d . . . . .
C34 C 0.6548(3) 0.94257(17) -0.04145(17) 0.0457(8) Uani 1 1 d . . . . .
C35 C 0.6411(3) 0.87270(17) 0.02229(17) 0.0454(8) Uani 1 1 d . . . . .
H35 H 0.703300 0.846165 0.054512 0.054 Uiso 1 1 calc R U . . .
C36 C 0.7698(3) 0.9711(2) -0.0549(2) 0.0735(13) Uani 1 1 d . . . . .
H36A H 0.772184 1.013610 -0.040388 0.110 Uiso 1 1 calc R U . . .
H36B H 0.785804 0.988475 -0.108196 0.110 Uiso 1 1 calc R U . . .
H36C H 0.824862 0.929370 -0.024606 0.110 Uiso 1 1 calc R U . . .
C37 C 0.3302(3) 0.8498(2) 0.0047(2) 0.0725(13) Uani 1 1 d . . . . .
H37A H 0.277625 0.884372 -0.035121 0.109 Uiso 1 1 calc R U . . .
H37B H 0.305141 0.846400 0.053438 0.109 Uiso 1 1 calc R U . . .
H37C H 0.335474 0.798886 0.004912 0.109 Uiso 1 1 calc R U . . .
C38 C 0.5711(3) 1.05571(16) -0.15676(17) 0.0458(8) Uani 1 1 d . . . . .
H38 H 0.634603 1.080424 -0.156242 0.055 Uiso 1 1 calc R U . . .
C39 C 0.5033(3) 1.09108(16) -0.21759(17) 0.0459(8) Uani 1 1 d . . . . .
H39 H 0.439683 1.067205 -0.219717 0.055 Uiso 1 1 calc R U . . .
C40 C 0.5202(3) 1.16529(15) -0.28245(17) 0.0386(7) Uani 1 1 d . . . . .
C41 C 0.4533(3) 1.19265(18) -0.34941(18) 0.0507(9) Uani 1 1 d . . . . .
H41 H 0.395370 1.164654 -0.353061 0.061 Uiso 1 1 calc R U . . .
C42 C 0.4732(3) 1.26154(17) -0.41035(18) 0.0492(9) Uani 1 1 d . . . . .
H42 H 0.427316 1.278726 -0.454397 0.059 Uiso 1 1 calc R U . . .
C43 C 0.6176(3) 1.27954(16) -0.34511(17) 0.0413(7) Uani 1 1 d . . . . .
H43 H 0.673969 1.309282 -0.342827 0.050 Uiso 1 1 calc R U . . .
C44 C 0.6034(3) 1.21163(17) -0.28170(17) 0.0441(8) Uani 1 1 d . . . . .
H44 H 0.649662 1.196670 -0.238124 0.053 Uiso 1 1 calc R U . . .
C45 C -0.3497(2) 0.52956(15) 0.07637(16) 0.0328(6) Uani 1 1 d . . . . .
C46 C -0.2339(2) 0.50547(16) 0.11295(16) 0.0334(6) Uani 1 1 d . . . . .
C47 C -0.2134(3) 0.50789(19) 0.18381(18) 0.0458(8) Uani 1 1 d . . . . .
H47 H -0.269944 0.527887 0.205720 0.055 Uiso 1 1 calc R U . . .
C48 C -0.1091(3) 0.4806(2) 0.2211(2) 0.0537(9) Uani 1 1 d . . . . .
H48 H -0.096554 0.480617 0.268840 0.064 Uiso 1 1 calc R U . . .
C49 C -0.0240(3) 0.45335(19) 0.1877(2) 0.0472(8) Uani 1 1 d . . . . .
C50 C -0.0427(3) 0.4541(2) 0.1161(2) 0.0533(9) Uani 1 1 d . . . . .
H50 H 0.015692 0.438219 0.092234 0.064 Uiso 1 1 calc R U . . .
C51 C -0.1469(3) 0.47813(19) 0.08059(18) 0.0463(8) Uani 1 1 d . . . . .
H51 H -0.159322 0.476043 0.033785 0.056 Uiso 1 1 calc R U . . .
C52 C 0.1288(2) 0.43876(19) 0.27678(19) 0.0442(8) Uani 1 1 d . . . . .
C53 C 0.1899(3) 0.37761(19) 0.3351(2) 0.0484(8) Uani 1 1 d . . . . .
H53 H 0.188200 0.326761 0.340183 0.058 Uiso 1 1 calc R U . . .
C54 C 0.2534(3) 0.39308(17) 0.38557(18) 0.0441(8) Uani 1 1 d . . . . .
H54 H 0.297158 0.352403 0.423842 0.053 Uiso 1 1 calc R U . . .
C55 C 0.2535(2) 0.46830(15) 0.38054(16) 0.0327(6) Uani 1 1 d . . . . .
C56 C 0.1874(3) 0.52763(17) 0.32330(18) 0.0479(8) Uani 1 1 d . . . . .
H56 H 0.184692 0.578090 0.319966 0.058 Uiso 1 1 calc R U . . .
C57 C 0.1251(3) 0.51328(19) 0.27077(19) 0.0518(9) Uani 1 1 d . . . . .
H57 H 0.081508 0.553680 0.232117 0.062 Uiso 1 1 calc R U . . .
C58 C 0.3275(2) 0.48465(16) 0.43378(16) 0.0345(7) Uani 1 1 d . . . . .
C59 C 0.7498(3) 0.33151(17) 0.43274(18) 0.0419(7) Uani 1 1 d . . . . .
C60 C 0.8370(3) 0.28787(18) 0.4059(2) 0.0466(8) Uani 1 1 d . . . . .
C61 C 0.8181(3) 0.2711(2) 0.3440(2) 0.0710(12) Uani 1 1 d . . . . .
H61 H 0.747197 0.283821 0.319952 0.085 Uiso 1 1 calc R U . . .
C62 C 0.9036(4) 0.2354(3) 0.3167(3) 0.0934(16) Uani 1 1 d . . . . .
H62 H 0.890145 0.224902 0.274529 0.112 Uiso 1 1 calc R U . . .
C63 C 1.0076(4) 0.2160(3) 0.3529(3) 0.0786(14) Uani 1 1 d . . . . .
C64 C 1.0275(4) 0.2276(2) 0.4164(3) 0.0777(13) Uani 1 1 d . . . . .
H64 H 1.097435 0.211629 0.441890 0.093 Uiso 1 1 calc R U . . .
C65 C 0.9425(3) 0.2634(2) 0.4429(2) 0.0629(10) Uani 1 1 d . . . . .
H65 H 0.956287 0.271365 0.486513 0.075 Uiso 1 1 calc R U . . .
C66 C 1.1005(3) 0.1168(3) 0.3196(3) 0.0742(13) Uani 1 1 d . . . . .
C67 C 1.0490(3) 0.0569(3) 0.3724(3) 0.0747(12) Uani 1 1 d . . . . .
H67 H 1.008231 0.064000 0.410602 0.090 Uiso 1 1 calc R U . . .
C68 C 1.0578(3) -0.0147(2) 0.3687(2) 0.0691(11) Uani 1 1 d . . . . .
H68 H 1.022747 -0.055771 0.404659 0.083 Uiso 1 1 calc R U . . .
C69 C 1.1185(3) -0.0258(2) 0.3116(2) 0.0561(9) Uani 1 1 d . . . . .
C70 C 1.1720(4) 0.0351(2) 0.2606(3) 0.0708(11) Uani 1 1 d . . . . .
H70 H 1.214820 0.027928 0.223145 0.085 Uiso 1 1 calc R U . . .
C71 C 1.1635(4) 0.1071(3) 0.2636(3) 0.0861(14) Uani 1 1 d . . . . .
H71 H 1.199652 0.148027 0.228502 0.103 Uiso 1 1 calc R U . . .
C72 C 1.1254(3) -0.1004(2) 0.3040(3) 0.0632(10) Uani 1 1 d . . . . .
C73 C -0.7674(3) 0.64140(16) 0.07985(18) 0.0399(7) Uani 1 1 d . . . . .
C74 C -0.8617(2) 0.68280(17) 0.10540(18) 0.0390(7) Uani 1 1 d . . . . .
C75 C -0.8371(3) 0.71966(18) 0.15189(19) 0.0455(8) Uani 1 1 d . . . . .
H75 H -0.762562 0.719051 0.165916 0.055 Uiso 1 1 calc R U . . .
C76 C -0.9203(3) 0.7572(2) 0.1778(2) 0.0529(9) Uani 1 1 d . . . . .
H76 H -0.902522 0.782071 0.208361 0.063 Uiso 1 1 calc R U . . .
C77 C -1.0306(3) 0.7567(2) 0.1572(2) 0.0535(9) Uani 1 1 d . . . . .
C78 C -1.0586(3) 0.7193(2) 0.1130(2) 0.0598(10) Uani 1 1 d . . . . .
H78 H -1.133510 0.718785 0.100597 0.072 Uiso 1 1 calc R U . . .
C79 C -0.9737(3) 0.68231(19) 0.0868(2) 0.0532(9) Uani 1 1 d . . . . .
H79 H -0.992149 0.657053 0.056755 0.064 Uiso 1 1 calc R U . . .
C80 C -1.1137(3) 0.8652(2) 0.1795(2) 0.0529(9) Uani 1 1 d . . . . .
C81 C -1.0598(3) 0.9211(2) 0.1229(2) 0.0569(9) Uani 1 1 d . . . . .
H81 H -1.021736 0.909364 0.086181 0.068 Uiso 1 1 calc R U . . .
C82 C -1.0621(3) 0.9950(2) 0.1204(2) 0.0594(10) Uani 1 1 d . . . . .
H82 H -1.025204 1.032839 0.082034 0.071 Uiso 1 1 calc R U . . .
C83 C -1.1192(3) 1.0135(2) 0.1748(2) 0.0549(9) Uani 1 1 d . . . . .
C84 C -1.1735(3) 0.9571(2) 0.2309(2) 0.0656(11) Uani 1 1 d . . . . .
H84 H -1.211564 0.968592 0.267732 0.079 Uiso 1 1 calc R U . . .
C85 C -1.1721(3) 0.8825(2) 0.2329(3) 0.0684(11) Uani 1 1 d . . . . .
H85 H -1.210482 0.844724 0.270225 0.082 Uiso 1 1 calc R U . . .
C86 C -1.1208(3) 1.0924(2) 0.1759(3) 0.0637(11) Uani 1 1 d . . . . .
Cd1 Cd -0.58641(2) 0.56415(2) 0.04252(2) 0.03014(6) Uani 1 1 d . . . . .
Cd2 Cd 0.59614(2) 0.41544(2) 0.48453(2) 0.03049(6) Uani 1 1 d . . . . .
N1 N 0.5547(2) 1.30482(13) -0.40956(14) 0.0382(6) Uani 1 1 d . . . . .
N2 N 0.5997(2) 0.52663(13) 0.37069(13) 0.0370(6) Uani 1 1 d . . . . .
N3 N -0.5976(2) 0.44581(13) 0.14742(13) 0.0362(6) Uani 1 1 d . . . . .
N4 N -0.5566(2) -0.32420(13) 0.93556(14) 0.0384(6) Uani 1 1 d . . . . .
O1 O -0.0811(4) 0.28839(18) 0.09876(19) 0.0945(11) Uani 1 1 d D . . . .
H1A H -0.127(5) 0.315(3) 0.063(3) 0.142 Uiso 1 1 d . U . . .
H1B H -0.088(5) 0.304(3) 0.134(2) 0.142 Uiso 1 1 d D U . . .
O2 O -0.0722(6) 0.6036(5) 0.4207(6) 0.172(4) Uani 0.5 1 d . . P . .
H2A H -0.041774 0.595255 0.463660 0.206 Uiso 0.5 1 d R U P . .
H2B H -0.036254 0.635655 0.384870 0.206 Uiso 0.5 1 d R U P . .
O3 O -0.0355(5) 0.4522(4) 0.4326(4) 0.106(2) Uani 0.5 1 d . . P . .
H3A H -0.052350 0.498320 0.428550 0.127 Uiso 0.5 1 d R U P . .
H3B H -0.093830 0.427790 0.444490 0.127 Uiso 0.5 1 d R U P . .
O4 O 0.1005(3) 0.69953(18) 0.37517(18) 0.0938(10) Uani 1 1 d . . . . .
H4A H 0.086935 0.674680 0.348720 0.141 Uiso 1 1 d R U . . .
H4B H 0.108765 0.664720 0.421000 0.141 Uiso 1 1 d R U . . .
O5 O -1.1608(3) 1.10859(17) 0.2253(2) 0.0899(10) Uani 1 1 d . . . . .
O6 O -1.0719(3) 1.14117(17) 0.11556(19) 0.0941(10) Uani 1 1 d . . . . .
H6A H -1.065292 1.181616 0.120271 0.141 Uiso 1 1 calc R U . . .
O7 O -1.1191(2) 0.79022(15) 0.18479(18) 0.0737(8) Uani 1 1 d . . . . .
O8 O -0.78979(18) 0.61542(13) 0.03090(14) 0.0503(6) Uani 1 1 d . . . . .
O9 O -0.67061(18) 0.63409(12) 0.10750(12) 0.0463(5) Uani 1 1 d . . . . .
O10 O -0.41599(16) 0.57204(11) 0.09624(12) 0.0412(5) Uani 1 1 d . . . . .
O11 O -0.37747(18) 0.50452(12) 0.02828(12) 0.0457(5) Uani 1 1 d . . . . .
O12 O 0.07920(19) 0.41923(15) 0.22269(15) 0.0688(8) Uani 1 1 d . . . . .
O13 O 0.40561(17) 0.43282(12) 0.47058(12) 0.0456(5) Uani 1 1 d . . . . .
O14 O 0.69171(19) 0.45085(12) 0.56294(12) 0.0494(6) Uani 1 1 d . . . . .
O15 O 0.78054(19) 0.36079(14) 0.47644(14) 0.0572(6) Uani 1 1 d . . . . .
O16 O 0.64944(18) 0.33828(12) 0.41220(12) 0.0482(5) Uani 1 1 d . . . . .
O17 O 1.0982(3) 0.1894(2) 0.3207(2) 0.1168(14) Uani 1 1 d . . . . .
O18 O 1.0799(3) -0.15506(18) 0.36086(18) 0.0900(9) Uani 1 1 d . . . . .
H18 H 1.075647 -0.192828 0.351004 0.135 Uiso 1 1 calc R U . . .
O19 O 1.1670(3) -0.11034(16) 0.25124(17) 0.0786(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N3 1.334(3) . ?
C1 C2 1.373(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.397(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(4) . ?
C3 C6 1.461(4) . ?
C4 C5 1.378(4) . ?
C4 H4 0.9300 . ?
C5 N3 1.349(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.332(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.476(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.382(4) . ?
C8 C13 1.409(4) . ?
C9 C10 1.393(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.410(5) . ?
C10 C15 1.512(5) . ?
C11 C12 1.379(4) . ?
C11 C16 1.466(4) . ?
C12 C13 1.388(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.518(5) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.317(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.459(4) . ?
C17 H17 0.9300 . ?
C18 C22 1.382(4) . ?
C18 C19 1.401(4) . ?
C19 C20 1.376(4) . ?
C19 H19 0.9300 . ?
C20 N4 1.343(4) . ?
C20 H20 0.9300 . ?
C21 N4 1.335(4) . ?
C21 C22 1.383(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 N2 1.342(3) . ?
C23 C24 1.372(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(4) . ?
C25 C28 1.469(4) . ?
C26 C27 1.380(4) . ?
C26 H26 0.9300 . ?
C27 N2 1.333(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.322(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.474(4) . ?
C29 H29 0.9300 . ?
C30 C35 1.400(4) . ?
C30 C31 1.403(4) . ?
C31 C32 1.389(4) . ?
C31 C37 1.513(4) . ?
C32 C33 1.394(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.412(4) . ?
C33 C38 1.464(4) . ?
C34 C35 1.400(4) . ?
C34 C36 1.506(4) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.314(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.468(4) . ?
C39 H39 0.9300 . ?
C40 C44 1.390(4) . ?
C40 C41 1.393(4) . ?
C41 C42 1.381(4) . ?
C41 H41 0.9300 . ?
C42 N1 1.334(4) . ?
C42 H42 0.9300 . ?
C43 N1 1.332(4) . ?
C43 C44 1.377(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 O10 1.251(3) . ?
C45 O11 1.261(3) . ?
C45 C46 1.498(4) . ?
C46 C51 1.382(4) . ?
C46 C47 1.405(4) . ?
C47 C48 1.385(4) . ?
C47 H47 0.9300 . ?
C48 C49 1.377(4) . ?
C48 H48 0.9300 . ?
C49 O12 1.376(4) . ?
C49 C50 1.389(4) . ?
C50 C51 1.367(4) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 C57 1.366(4) . ?
C52 C53 1.378(4) . ?
C52 O12 1.392(3) . ?
C53 C54 1.375(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.390(4) . ?
C54 H54 0.9300 . ?
C55 C56 1.382(4) . ?
C55 C58 1.500(4) . ?
C56 C57 1.386(4) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 O14 1.252(3) 2_666 ?
C58 O13 1.264(3) . ?
C59 O16 1.244(4) . ?
C59 O15 1.257(4) . ?
C59 C60 1.496(4) . ?
C60 C61 1.379(5) . ?
C60 C65 1.393(5) . ?
C61 C62 1.396(5) . ?
C61 H61 0.9300 . ?
C62 C63 1.370(6) . ?
C62 H62 0.9300 . ?
C63 C64 1.352(6) . ?
C63 O17 1.403(5) . ?
C64 C65 1.385(5) . ?
C64 H64 0.9300 . ?
C65 H65 0.9300 . ?
C66 C67 1.362(6) . ?
C66 C71 1.376(5) . ?
C66 O17 1.385(5) . ?
C67 C68 1.384(5) . ?
C67 H67 0.9300 . ?
C68 C69 1.390(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.374(5) . ?
C69 C72 1.478(5) . ?
C70 C71 1.385(5) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 O19 1.205(4) . ?
C72 O18 1.309(5) . ?
C73 O9 1.247(4) . ?
C73 O8 1.271(4) . ?
C73 C74 1.514(4) . ?
C74 C79 1.391(4) . ?
C74 C75 1.392(4) . ?
C75 C76 1.383(4) . ?
C75 H75 0.9300 . ?
C76 C77 1.382(5) . ?
C76 H76 0.9300 . ?
C77 C78 1.373(5) . ?
C77 O7 1.402(4) . ?
C78 C79 1.393(4) . ?
C78 H78 0.9300 . ?
C79 H79 0.9300 . ?
C80 C81 1.369(5) . ?
C80 C85 1.373(5) . ?
C80 O7 1.390(4) . ?
C81 C82 1.381(5) . ?
C81 H81 0.9300 . ?
C82 C83 1.392(5) . ?
C82 H82 0.9300 . ?
C83 C84 1.372(5) . ?
C83 C86 1.505(5) . ?
C84 C85 1.399(5) . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C86 O5 1.200(5) . ?
C86 O6 1.317(5) . ?
Cd1 N4 2.306(2) 1_564 ?
Cd1 O11 2.308(2) 2_465 ?
Cd1 N3 2.319(2) . ?
Cd1 O10 2.334(2) . ?
Cd1 O9 2.340(2) . ?
Cd1 O8 2.513(2) . ?
Cd2 O14 2.243(2) . ?
Cd2 O13 2.275(2) . ?
Cd2 N2 2.320(2) . ?
Cd2 N1 2.322(2) 1_546 ?
Cd2 O15 2.385(2) . ?
Cd2 O16 2.452(2) . ?
O1 H1A 0.84(5) . ?
O1 H1B 0.846(10) . ?
O2 H2A 0.8499 . ?
O2 H2B 0.8500 . ?
O3 H3A 0.8502 . ?
O3 H3B 0.8500 . ?
O4 H4A 0.8500 . ?
O4 H4B 0.8502 . ?
O6 H6A 0.8200 . ?
O18 H18 0.8200 . ?

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
N3 C1 C2 123.9(3) . . ?
N3 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 116.1(2) . . ?
C4 C3 C6 122.9(3) . . ?
C2 C3 C6 120.9(3) . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N3 C5 C4 123.2(3) . . ?
N3 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C7 C6 C3 126.2(3) . . ?
C7 C6 H6 116.9 . . ?
C3 C6 H6 116.9 . . ?
C6 C7 C8 125.2(3) . . ?
C6 C7 H7 117.4 . . ?
C8 C7 H7 117.4 . . ?
C9 C8 C13 118.5(3) . . ?
C9 C8 C7 120.2(3) . . ?
C13 C8 C7 121.3(3) . . ?
C8 C9 C10 123.5(3) . . ?
C8 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C9 C10 C11 118.0(3) . . ?
C9 C10 C15 119.1(3) . . ?
C11 C10 C15 122.9(3) . . ?
C12 C11 C10 118.3(3) . . ?
C12 C11 C16 122.1(3) . . ?
C10 C11 C16 119.6(3) . . ?
C11 C12 C13 123.9(3) . . ?
C11 C12 H12 118.0 . . ?
C13 C12 H12 118.0 . . ?
C12 C13 C8 117.9(3) . . ?
C12 C13 C14 120.0(3) . . ?
C8 C13 C14 122.1(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C11 128.3(3) . . ?
C17 C16 H16 115.8 . . ?
C11 C16 H16 115.8 . . ?
C16 C17 C18 125.3(3) . . ?
C16 C17 H17 117.3 . . ?
C18 C17 H17 117.3 . . ?
C22 C18 C19 116.2(3) . . ?
C22 C18 C17 121.1(3) . . ?
C19 C18 C17 122.6(3) . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
N4 C20 C19 123.4(3) . . ?
N4 C20 H20 118.3 . . ?
C19 C20 H20 118.3 . . ?
N4 C21 C22 123.4(3) . . ?
N4 C21 H21 118.3 . . ?
C22 C21 H21 118.3 . . ?
C18 C22 C21 120.3(3) . . ?
C18 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
N2 C23 C24 123.7(3) . . ?
N2 C23 H23 118.1 . . ?
C24 C23 H23 118.1 . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 116.5(2) . . ?
C26 C25 C28 119.4(3) . . ?
C24 C25 C28 124.1(3) . . ?
C27 C26 C25 120.2(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
N2 C27 C26 122.9(3) . . ?
N2 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C29 C28 C25 126.8(3) . . ?
C29 C28 H28 116.6 . . ?
C25 C28 H28 116.6 . . ?
C28 C29 C30 125.1(3) . . ?
C28 C29 H29 117.5 . . ?
C30 C29 H29 117.5 . . ?
C35 C30 C31 118.6(3) . . ?
C35 C30 C29 119.2(3) . . ?
C31 C30 C29 122.2(3) . . ?
C32 C31 C30 118.8(3) . . ?
C32 C31 C37 119.4(3) . . ?
C30 C31 C37 121.8(3) . . ?
C31 C32 C33 122.9(3) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C34 118.8(3) . . ?
C32 C33 C38 121.8(3) . . ?
C34 C33 C38 119.4(3) . . ?
C35 C34 C33 118.0(3) . . ?
C35 C34 C36 118.4(3) . . ?
C33 C34 C36 123.6(3) . . ?
C30 C35 C34 122.8(3) . . ?
C30 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C31 C37 H37A 109.5 . . ?
C31 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C31 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C33 128.4(3) . . ?
C39 C38 H38 115.8 . . ?
C33 C38 H38 115.8 . . ?
C38 C39 C40 125.1(3) . . ?
C38 C39 H39 117.4 . . ?
C40 C39 H39 117.4 . . ?
C44 C40 C41 116.1(2) . . ?
C44 C40 C39 122.8(3) . . ?
C41 C40 C39 121.0(3) . . ?
C42 C41 C40 119.7(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
N1 C42 C41 123.7(3) . . ?
N1 C42 H42 118.2 . . ?
C41 C42 H42 118.2 . . ?
N1 C43 C44 123.3(3) . . ?
N1 C43 H43 118.3 . . ?
C44 C43 H43 118.3 . . ?
C43 C44 C40 120.4(3) . . ?
C43 C44 H44 119.8 . . ?
C40 C44 H44 119.8 . . ?
O10 C45 O11 122.5(3) . . ?
O10 C45 C46 118.7(3) . . ?
O11 C45 C46 118.7(3) . . ?
C51 C46 C47 118.4(3) . . ?
C51 C46 C45 122.1(3) . . ?
C47 C46 C45 119.4(3) . . ?
C48 C47 C46 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
O12 C49 C48 124.4(3) . . ?
O12 C49 C50 115.7(3) . . ?
C48 C49 C50 119.8(3) . . ?
C51 C50 C49 120.2(3) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C50 C51 C46 121.2(3) . . ?
C50 C51 H51 119.4 . . ?
C46 C51 H51 119.4 . . ?
C57 C52 C53 121.5(3) . . ?
C57 C52 O12 123.5(3) . . ?
C53 C52 O12 114.8(3) . . ?
C54 C53 C52 118.8(3) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
C53 C54 C55 121.3(3) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C56 C55 C54 118.2(3) . . ?
C56 C55 C58 121.3(3) . . ?
C54 C55 C58 120.5(3) . . ?
C55 C56 C57 121.2(3) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 H56 119.4 . . ?
C52 C57 C56 118.8(3) . . ?
C52 C57 H57 120.6 . . ?
C56 C57 H57 120.6 . . ?
O14 C58 O13 125.3(3) 2_666 . ?
O14 C58 C55 117.4(3) 2_666 . ?
O13 C58 C55 117.3(3) . . ?
O16 C59 O15 121.2(3) . . ?
O16 C59 C60 120.5(3) . . ?
O15 C59 C60 118.3(3) . . ?
C61 C60 C65 117.2(3) . . ?
C61 C60 C59 122.4(3) . . ?
C65 C60 C59 120.3(3) . . ?
C60 C61 C62 121.2(4) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 H61 119.4 . . ?
C63 C62 C61 119.1(4) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C64 C63 C62 121.4(4) . . ?
C64 C63 O17 118.5(4) . . ?
C62 C63 O17 120.0(5) . . ?
C63 C64 C65 119.1(4) . . ?
C63 C64 H64 120.4 . . ?
C65 C64 H64 120.4 . . ?
C64 C65 C60 121.8(4) . . ?
C64 C65 H65 119.1 . . ?
C60 C65 H65 119.1 . . ?
C67 C66 C71 121.3(4) . . ?
C67 C66 O17 122.9(4) . . ?
C71 C66 O17 115.8(4) . . ?
C66 C67 C68 119.5(4) . . ?
C66 C67 H67 120.2 . . ?
C68 C67 H67 120.2 . . ?
C67 C68 C69 120.6(4) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C70 C69 C68 118.5(4) . . ?
C70 C69 C72 119.5(4) . . ?
C68 C69 C72 122.0(4) . . ?
C69 C70 C71 121.3(4) . . ?
C69 C70 H70 119.3 . . ?
C71 C70 H70 119.3 . . ?
C66 C71 C70 118.7(4) . . ?
C66 C71 H71 120.6 . . ?
C70 C71 H71 120.6 . . ?
O19 C72 O18 123.1(4) . . ?
O19 C72 C69 124.4(4) . . ?
O18 C72 C69 112.5(4) . . ?
O9 C73 O8 122.4(3) . . ?
O9 C73 C74 118.9(3) . . ?
O8 C73 C74 118.7(3) . . ?
C79 C74 C75 118.3(3) . . ?
C79 C74 C73 122.0(3) . . ?
C75 C74 C73 119.6(3) . . ?
C76 C75 C74 121.8(3) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C77 C76 C75 118.3(3) . . ?
C77 C76 H76 120.9 . . ?
C75 C76 H76 120.9 . . ?
C78 C77 C76 121.7(3) . . ?
C78 C77 O7 117.2(3) . . ?
C76 C77 O7 121.0(3) . . ?
C77 C78 C79 119.3(3) . . ?
C77 C78 H78 120.3 . . ?
C79 C78 H78 120.3 . . ?
C74 C79 C78 120.5(3) . . ?
C74 C79 H79 119.7 . . ?
C78 C79 H79 119.7 . . ?
C81 C80 C85 120.5(3) . . ?
C81 C80 O7 123.7(3) . . ?
C85 C80 O7 115.7(3) . . ?
C80 C81 C82 119.8(3) . . ?
C80 C81 H81 120.1 . . ?
C82 C81 H81 120.1 . . ?
C81 C82 C83 120.7(3) . . ?
C81 C82 H82 119.6 . . ?
C83 C82 H82 119.6 . . ?
C84 C83 C82 119.0(3) . . ?
C84 C83 C86 118.5(4) . . ?
C82 C83 C86 122.5(4) . . ?
C83 C84 C85 120.3(4) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 H84 119.9 . . ?
C80 C85 C84 119.7(4) . . ?
C80 C85 H85 120.1 . . ?
C84 C85 H85 120.1 . . ?
O5 C86 O6 124.6(4) . . ?
O5 C86 C83 124.5(4) . . ?
O6 C86 C83 110.9(4) . . ?
N4 Cd1 O11 93.50(9) 1_564 2_465 ?
N4 Cd1 N3 173.60(9) 1_564 . ?
O11 Cd1 N3 84.43(9) 2_465 . ?
N4 Cd1 O10 89.05(8) 1_564 . ?
O11 Cd1 O10 128.96(7) 2_465 . ?
N3 Cd1 O10 87.57(8) . . ?
N4 Cd1 O9 93.08(9) 1_564 . ?
O11 Cd1 O9 143.87(8) 2_465 . ?
N3 Cd1 O9 92.14(9) . . ?
O10 Cd1 O9 86.62(8) . . ?
N4 Cd1 O8 88.02(8) 1_564 . ?
O11 Cd1 O8 90.83(7) 2_465 . ?
N3 Cd1 O8 98.06(8) . . ?
O10 Cd1 O8 140.21(7) . . ?
O9 Cd1 O8 53.97(7) . . ?
O14 Cd2 O13 122.96(8) . . ?
O14 Cd2 N2 100.01(9) . . ?
O13 Cd2 N2 87.45(8) . . ?
O14 Cd2 N1 88.92(9) . 1_546 ?
O13 Cd2 N1 81.21(8) . 1_546 ?
N2 Cd2 N1 168.22(8) . 1_546 ?
O14 Cd2 O15 79.96(8) . . ?
O13 Cd2 O15 156.06(8) . . ?
N2 Cd2 O15 95.65(9) . . ?
N1 Cd2 O15 93.45(9) 1_546 . ?
O14 Cd2 O16 133.41(8) . . ?
O13 Cd2 O16 103.06(8) . . ?
N2 Cd2 O16 87.96(9) . . ?
N1 Cd2 O16 91.46(9) 1_546 . ?
O15 Cd2 O16 53.51(7) . . ?
C43 N1 C42 116.8(2) . . ?
C43 N1 Cd2 119.84(19) . 1_564 ?
C42 N1 Cd2 123.31(19) . 1_564 ?
C27 N2 C23 117.2(2) . . ?
C27 N2 Cd2 120.67(19) . . ?
C23 N2 Cd2 122.16(18) . . ?
C1 N3 C5 116.5(2) . . ?
C1 N3 Cd1 125.67(19) . . ?
C5 N3 Cd1 117.75(18) . . ?
C21 N4 C20 116.6(2) . . ?
C21 N4 Cd1 121.4(2) . 1_546 ?
C20 N4 Cd1 121.65(19) . 1_546 ?
H1A O1 H1B 109(5) . . ?
H2A O2 H2B 109.2 . . ?
H3A O3 H3B 108.6 . . ?
H4A O4 H4B 104.5 . . ?
C86 O6 H6A 109.5 . . ?
C80 O7 C77 118.8(3) . . ?
C73 O8 Cd1 87.48(18) . . ?
C73 O9 Cd1 96.08(19) . . ?
C45 O10 Cd1 101.72(17) . . ?
C45 O11 Cd1 169.0(2) . 2_465 ?
C49 O12 C52 122.5(3) . . ?
C58 O13 Cd2 140.36(18) . . ?
C58 O14 Cd2 123.63(19) 2_666 . ?
C59 O15 Cd2 94.1(2) . . ?
C59 O16 Cd2 91.25(19) . . ?
C66 O17 C63 119.8(3) . . ?
C72 O18 H18 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
N3 C1 C2 C3 -0.7(5) . . . . ?
C1 C2 C3 C4 0.5(5) . . . . ?
C1 C2 C3 C6 177.7(3) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C6 C3 C4 C5 -176.8(3) . . . . ?
C3 C4 C5 N3 -0.9(5) . . . . ?
C4 C3 C6 C7 -2.2(5) . . . . ?
C2 C3 C6 C7 -179.1(3) . . . . ?
C3 C6 C7 C8 176.1(3) . . . . ?
C6 C7 C8 C9 -24.8(5) . . . . ?
C6 C7 C8 C13 156.6(3) . . . . ?
C13 C8 C9 C10 -0.4(5) . . . . ?
C7 C8 C9 C10 -179.1(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C8 C9 C10 C15 179.3(4) . . . . ?
C9 C10 C11 C12 -0.6(5) . . . . ?
C15 C10 C11 C12 -179.4(4) . . . . ?
C9 C10 C11 C16 -179.6(3) . . . . ?
C15 C10 C11 C16 1.7(6) . . . . ?
C10 C11 C12 C13 0.8(6) . . . . ?
C16 C11 C12 C13 179.7(3) . . . . ?
C11 C12 C13 C8 -0.7(6) . . . . ?
C11 C12 C13 C14 179.2(4) . . . . ?
C9 C8 C13 C12 0.5(5) . . . . ?
C7 C8 C13 C12 179.2(3) . . . . ?
C9 C8 C13 C14 -179.4(4) . . . . ?
C7 C8 C13 C14 -0.7(5) . . . . ?
C12 C11 C16 C17 16.3(6) . . . . ?
C10 C11 C16 C17 -164.8(4) . . . . ?
C11 C16 C17 C18 -175.6(3) . . . . ?
C16 C17 C18 C22 -177.4(3) . . . . ?
C16 C17 C18 C19 4.6(5) . . . . ?
C22 C18 C19 C20 0.3(5) . . . . ?
C17 C18 C19 C20 178.4(3) . . . . ?
C18 C19 C20 N4 0.6(5) . . . . ?
C19 C18 C22 C21 -0.9(5) . . . . ?
C17 C18 C22 C21 -179.0(3) . . . . ?
N4 C21 C22 C18 0.7(5) . . . . ?
N2 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C23 C24 C25 C28 -178.5(3) . . . . ?
C24 C25 C26 C27 -1.2(5) . . . . ?
C28 C25 C26 C27 178.1(3) . . . . ?
C25 C26 C27 N2 0.4(5) . . . . ?
C26 C25 C28 C29 -177.3(3) . . . . ?
C24 C25 C28 C29 2.0(5) . . . . ?
C25 C28 C29 C30 -179.0(3) . . . . ?
C28 C29 C30 C35 22.8(5) . . . . ?
C28 C29 C30 C31 -158.4(3) . . . . ?
C35 C30 C31 C32 -1.9(5) . . . . ?
C29 C30 C31 C32 179.3(3) . . . . ?
C35 C30 C31 C37 179.3(3) . . . . ?
C29 C30 C31 C37 0.5(5) . . . . ?
C30 C31 C32 C33 2.2(5) . . . . ?
C37 C31 C32 C33 -179.0(3) . . . . ?
C31 C32 C33 C34 -1.2(5) . . . . ?
C31 C32 C33 C38 178.8(3) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
C38 C33 C34 C35 179.9(3) . . . . ?
C32 C33 C34 C36 179.9(3) . . . . ?
C38 C33 C34 C36 -0.1(5) . . . . ?
C31 C30 C35 C34 0.7(5) . . . . ?
C29 C30 C35 C34 179.6(3) . . . . ?
C33 C34 C35 C30 0.3(5) . . . . ?
C36 C34 C35 C30 -179.7(3) . . . . ?
C32 C33 C38 C39 -18.4(6) . . . . ?
C34 C33 C38 C39 161.6(4) . . . . ?
C33 C38 C39 C40 179.3(3) . . . . ?
C38 C39 C40 C44 -8.7(5) . . . . ?
C38 C39 C40 C41 170.4(3) . . . . ?
C44 C40 C41 C42 1.1(5) . . . . ?
C39 C40 C41 C42 -178.1(3) . . . . ?
C40 C41 C42 N1 0.2(6) . . . . ?
N1 C43 C44 C40 0.0(5) . . . . ?
C41 C40 C44 C43 -1.2(5) . . . . ?
C39 C40 C44 C43 178.0(3) . . . . ?
O10 C45 C46 C51 -161.5(3) . . . . ?
O11 C45 C46 C51 20.4(4) . . . . ?
O10 C45 C46 C47 20.9(4) . . . . ?
O11 C45 C46 C47 -157.2(3) . . . . ?
C51 C46 C47 C48 -2.4(5) . . . . ?
C45 C46 C47 C48 175.3(3) . . . . ?
C46 C47 C48 C49 2.2(5) . . . . ?
C47 C48 C49 O12 -174.4(3) . . . . ?
C47 C48 C49 C50 0.6(5) . . . . ?
O12 C49 C50 C51 172.2(3) . . . . ?
C48 C49 C50 C51 -3.2(5) . . . . ?
C49 C50 C51 C46 3.0(5) . . . . ?
C47 C46 C51 C50 -0.2(5) . . . . ?
C45 C46 C51 C50 -177.9(3) . . . . ?
C57 C52 C53 C54 -3.7(5) . . . . ?
O12 C52 C53 C54 171.9(3) . . . . ?
C52 C53 C54 C55 2.5(5) . . . . ?
C53 C54 C55 C56 0.2(5) . . . . ?
C53 C54 C55 C58 -177.1(3) . . . . ?
C54 C55 C56 C57 -1.9(5) . . . . ?
C58 C55 C56 C57 175.4(3) . . . . ?
C53 C52 C57 C56 2.2(5) . . . . ?
O12 C52 C57 C56 -173.1(3) . . . . ?
C55 C56 C57 C52 0.7(5) . . . . ?
C56 C55 C58 O14 16.6(4) . . . 2_666 ?
C54 C55 C58 O14 -166.1(3) . . . 2_666 ?
C56 C55 C58 O13 -162.1(3) . . . . ?
C54 C55 C58 O13 15.2(4) . . . . ?
O16 C59 C60 C61 17.1(5) . . . . ?
O15 C59 C60 C61 -163.0(3) . . . . ?
O16 C59 C60 C65 -163.9(3) . . . . ?
O15 C59 C60 C65 16.0(5) . . . . ?
C65 C60 C61 C62 -3.8(6) . . . . ?
C59 C60 C61 C62 175.2(4) . . . . ?
C60 C61 C62 C63 0.7(7) . . . . ?
C61 C62 C63 C64 3.0(7) . . . . ?
C61 C62 C63 O17 -171.8(4) . . . . ?
C62 C63 C64 C65 -3.4(7) . . . . ?
O17 C63 C64 C65 171.6(4) . . . . ?
C63 C64 C65 C60 0.0(6) . . . . ?
C61 C60 C65 C64 3.5(5) . . . . ?
C59 C60 C65 C64 -175.6(3) . . . . ?
C71 C66 C67 C68 -1.6(7) . . . . ?
O17 C66 C67 C68 -178.2(4) . . . . ?
C66 C67 C68 C69 -0.1(7) . . . . ?
C67 C68 C69 C70 1.8(6) . . . . ?
C67 C68 C69 C72 -177.3(4) . . . . ?
C68 C69 C70 C71 -2.0(6) . . . . ?
C72 C69 C70 C71 177.1(4) . . . . ?
C67 C66 C71 C70 1.4(7) . . . . ?
O17 C66 C71 C70 178.2(4) . . . . ?
C69 C70 C71 C66 0.5(7) . . . . ?
C70 C69 C72 O19 -7.0(6) . . . . ?
C68 C69 C72 O19 172.1(4) . . . . ?
C70 C69 C72 O18 173.7(4) . . . . ?
C68 C69 C72 O18 -7.2(5) . . . . ?
O9 C73 C74 C79 -169.5(3) . . . . ?
O8 C73 C74 C79 10.6(4) . . . . ?
O9 C73 C74 C75 7.5(4) . . . . ?
O8 C73 C74 C75 -172.5(3) . . . . ?
C79 C74 C75 C76 -1.9(5) . . . . ?
C73 C74 C75 C76 -178.9(3) . . . . ?
C74 C75 C76 C77 0.8(5) . . . . ?
C75 C76 C77 C78 0.9(6) . . . . ?
C75 C76 C77 O7 176.7(3) . . . . ?
C76 C77 C78 C79 -1.3(6) . . . . ?
O7 C77 C78 C79 -177.4(3) . . . . ?
C75 C74 C79 C78 1.4(5) . . . . ?
C73 C74 C79 C78 178.3(3) . . . . ?
C77 C78 C79 C74 0.2(6) . . . . ?
C85 C80 C81 C82 1.4(6) . . . . ?
O7 C80 C81 C82 177.6(3) . . . . ?
C80 C81 C82 C83 -0.3(6) . . . . ?
C81 C82 C83 C84 -0.2(6) . . . . ?
C81 C82 C83 C86 178.0(3) . . . . ?
C82 C83 C84 C85 -0.4(6) . . . . ?
C86 C83 C84 C85 -178.7(4) . . . . ?
C81 C80 C85 C84 -2.0(6) . . . . ?
O7 C80 C85 C84 -178.5(3) . . . . ?
C83 C84 C85 C80 1.5(6) . . . . ?
C84 C83 C86 O5 4.7(6) . . . . ?
C82 C83 C86 O5 -173.5(4) . . . . ?
C84 C83 C86 O6 -175.6(4) . . . . ?
C82 C83 C86 O6 6.2(5) . . . . ?
C44 C43 N1 C42 1.3(5) . . . . ?
C44 C43 N1 Cd2 -175.4(2) . . . 1_564 ?
C41 C42 N1 C43 -1.4(5) . . . . ?
C41 C42 N1 Cd2 175.2(3) . . . 1_564 ?
C26 C27 N2 C23 0.7(5) . . . . ?
C26 C27 N2 Cd2 -177.6(3) . . . . ?
C24 C23 N2 C27 -1.1(4) . . . . ?
C24 C23 N2 Cd2 177.2(2) . . . . ?
C2 C1 N3 C5 0.1(5) . . . . ?
C2 C1 N3 Cd1 177.7(2) . . . . ?
C4 C5 N3 C1 0.7(5) . . . . ?
C4 C5 N3 Cd1 -177.1(2) . . . . ?
C22 C21 N4 C20 0.2(5) . . . . ?
C22 C21 N4 Cd1 -173.4(2) . . . 1_546 ?
C19 C20 N4 C21 -0.9(5) . . . . ?
C19 C20 N4 Cd1 172.7(3) . . . 1_546 ?
C81 C80 O7 C77 30.0(5) . . . . ?
C85 C80 O7 C77 -153.6(4) . . . . ?
C78 C77 O7 C80 -134.7(4) . . . . ?
C76 C77 O7 C80 49.3(5) . . . . ?
O9 C73 O8 Cd1 1.6(3) . . . . ?
C74 C73 O8 Cd1 -178.5(2) . . . . ?
O8 C73 O9 Cd1 -1.7(3) . . . . ?
C74 C73 O9 Cd1 178.4(2) . . . . ?
O11 C45 O10 Cd1 10.5(3) . . . . ?
C46 C45 O10 Cd1 -167.6(2) . . . . ?
O10 C45 O11 Cd1 -131.2(10) . . . 2_465 ?
C46 C45 O11 Cd1 46.8(12) . . . 2_465 ?
C48 C49 O12 C52 -30.3(5) . . . . ?
C50 C49 O12 C52 154.5(3) . . . . ?
C57 C52 O12 C49 -39.8(5) . . . . ?
C53 C52 O12 C49 144.7(3) . . . . ?
O14 C58 O13 Cd2 -60.0(5) 2_666 . . . ?
C55 C58 O13 Cd2 118.6(3) . . . . ?
O16 C59 O15 Cd2 -1.0(3) . . . . ?
C60 C59 O15 Cd2 179.1(2) . . . . ?
O15 C59 O16 Cd2 1.0(3) . . . . ?
C60 C59 O16 Cd2 -179.2(2) . . . . ?
C67 C66 O17 C63 -27.7(7) . . . . ?
C71 C66 O17 C63 155.6(5) . . . . ?
C64 C63 O17 C66 115.4(5) . . . . ?
C62 C63 O17 C66 -69.5(7) . . . . ?

_refine_diff_density_max         0.604
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.073


####################################################################### 
# 
# 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_CP3
_database_code_depnum_ccdc_archive 'CCDC 2109247'
loop_
_audit_author_name
_audit_author_address
'Feilong Hu'
;guangxi university for nationalities
China
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H45 Cd N3 O7'
_chemical_formula_weight         888.28

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   13.043(4)
_cell_length_b                   13.384(4)
_cell_length_c                   14.199(4)
_cell_angle_alpha                74.064(4)
_cell_angle_beta                 72.215(4)
_cell_angle_gamma                67.601(4)
_cell_volume                     2146.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2500
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      24.999

_exptl_crystal_description       block
_exptl_crystal_colour            yellow-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.563
_shelx_estimated_absorpt_T_min   0.901
_shelx_estimated_absorpt_T_max   0.925
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11735
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.531
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             7459
_reflns_number_gt                5242
_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       ?
_computing_data_reduction        ?
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0556P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7459
_refine_ls_number_parameters     537
_refine_ls_number_restraints     46
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.964
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O7 O 0.5715(8) 0.8593(9) 0.9331(8) 0.310(5) Uani 1 1 d D U . . .
C1 C -0.3598(4) 0.4955(5) -0.3004(3) 0.0890(18) Uani 1 1 d . . . . .
H1 H -0.437562 0.513663 -0.272201 0.107 Uiso 1 1 calc R U . . .
C2 C -0.2855(5) 0.4347(5) -0.2391(4) 0.0963(19) Uani 1 1 d . . . . .
H2 H -0.314302 0.412880 -0.171197 0.116 Uiso 1 1 calc R U . . .
C3 C -0.1707(4) 0.4056(4) -0.2753(3) 0.0628(12) Uani 1 1 d . . . . .
C4 C -0.1354(4) 0.4417(4) -0.3774(4) 0.0847(16) Uani 1 1 d . . . . .
H4 H -0.058087 0.424867 -0.407344 0.102 Uiso 1 1 calc R U . . .
C5 C -0.2141(4) 0.5020(4) -0.4341(3) 0.0796(16) Uani 1 1 d . . . . .
H5 H -0.187373 0.525136 -0.502241 0.096 Uiso 1 1 calc R U . . .
C6 C -0.0875(4) 0.3394(4) -0.2141(3) 0.0710(13) Uani 1 1 d . . . . .
H6 H -0.014985 0.345585 -0.237985 0.085 Uiso 1 1 calc R U . . .
C7 C -0.1054(4) 0.2718(4) -0.1286(3) 0.0632(12) Uani 1 1 d . . . . .
H7 H -0.179156 0.269218 -0.102584 0.076 Uiso 1 1 calc R U . . .
C8 C -0.0200(4) 0.2001(3) -0.0703(3) 0.0541(11) Uani 1 1 d . . . . .
C9 C -0.0535(3) 0.1440(3) 0.0278(3) 0.0541(11) Uani 1 1 d . . . . .
C10 C 0.0312(4) 0.0772(3) 0.0777(3) 0.0571(11) Uani 1 1 d . . . . .
H10 H 0.009590 0.040749 0.142523 0.068 Uiso 1 1 calc R U . . .
C11 C 0.1471(3) 0.0603(3) 0.0377(3) 0.0556(11) Uani 1 1 d . . . . .
C12 C 0.1805(4) 0.1148(3) -0.0608(3) 0.0573(11) Uani 1 1 d . . . . .
C13 C 0.0950(4) 0.1827(3) -0.1101(3) 0.0582(11) Uani 1 1 d . . . . .
H13 H 0.116516 0.219456 -0.174879 0.070 Uiso 1 1 calc R U . . .
C14 C 0.3027(4) 0.0990(4) -0.1126(3) 0.0826(16) Uani 1 1 d . . . . .
H14A H 0.307331 0.143362 -0.178570 0.124 Uiso 1 1 calc R U . . .
H14B H 0.341540 0.023089 -0.117949 0.124 Uiso 1 1 calc R U . . .
H14C H 0.337775 0.120419 -0.074368 0.124 Uiso 1 1 calc R U . . .
C15 C -0.1756(4) 0.1554(4) 0.0789(3) 0.0726(13) Uani 1 1 d . . . . .
H15A H -0.179060 0.106662 0.142657 0.109 Uiso 1 1 calc R U . . .
H15B H -0.209629 0.137182 0.037554 0.109 Uiso 1 1 calc R U . . .
H15C H -0.216030 0.229778 0.089006 0.109 Uiso 1 1 calc R U . . .
C16 C 0.2313(4) -0.0130(4) 0.0960(3) 0.0665(13) Uani 1 1 d . . . . .
H16 H 0.307215 -0.022648 0.063870 0.080 Uiso 1 1 calc R U . . .
C17 C 0.2121(4) -0.0658(4) 0.1866(3) 0.0790(16) Uani 1 1 d . . . . .
H17 H 0.135776 -0.056049 0.217206 0.095 Uiso 1 1 calc R U . . .
C18 C 0.2919(4) -0.1383(4) 0.2485(3) 0.0656(13) Uani 1 1 d . . . . .
C19 C 0.2560(4) -0.1949(5) 0.3395(4) 0.112(2) Uani 1 1 d . . . . .
H19 H 0.179138 -0.187832 0.362247 0.134 Uiso 1 1 calc R U . . .
C20 C 0.3301(4) -0.2627(5) 0.3994(3) 0.0875(18) Uani 1 1 d . . . . .
H20 H 0.301030 -0.301459 0.460382 0.105 Uiso 1 1 calc R U . . .
C21 C 0.4736(4) -0.2319(5) 0.2845(4) 0.123(3) Uani 1 1 d . . . . .
H21 H 0.551883 -0.247538 0.260658 0.148 Uiso 1 1 calc R U . . .
C22 C 0.4053(4) -0.1640(5) 0.2197(4) 0.116(3) Uani 1 1 d . . . . .
H22 H 0.438274 -0.135505 0.155079 0.139 Uiso 1 1 calc R U . . .
C23 C 0.6564(4) -0.2111(4) 0.4402(3) 0.0579(11) Uani 1 1 d . . . . .
C24 C 0.7239(3) -0.1356(3) 0.4171(3) 0.0543(11) Uani 1 1 d . . . . .
C25 C 0.6747(4) -0.0298(4) 0.4378(4) 0.0934(18) Uani 1 1 d . . . . .
H25 H 0.597313 -0.005320 0.466961 0.112 Uiso 1 1 calc R U . . .
C26 C 0.7369(4) 0.0405(4) 0.4166(4) 0.0922(18) Uani 1 1 d . . . . .
H26 H 0.701644 0.111185 0.430798 0.111 Uiso 1 1 calc R U . . .
C27 C 0.8505(4) 0.0048(4) 0.3745(3) 0.0611(12) Uani 1 1 d . . . . .
C28 C 0.9008(4) -0.0996(4) 0.3529(3) 0.0700(13) Uani 1 1 d . . . . .
H28 H 0.978184 -0.124245 0.323606 0.084 Uiso 1 1 calc R U . . .
C29 C 0.8360(4) -0.1680(4) 0.3748(3) 0.0635(12) Uani 1 1 d . . . . .
H29 H 0.871123 -0.238393 0.359900 0.076 Uiso 1 1 calc R U . . .
C30 C 0.8770(5) 0.1697(5) 0.3718(4) 0.0920(17) Uani 1 1 d . . . . .
H30A H 0.853258 0.164316 0.444252 0.110 Uiso 1 1 calc R U . . .
H30B H 0.811355 0.212995 0.343112 0.110 Uiso 1 1 calc R U . . .
C31 C 0.9707(5) 0.2236(4) 0.3291(4) 0.0816(16) Uani 1 1 d . . . . .
C32 C 0.9955(4) 0.2640(4) 0.2286(3) 0.0734(14) Uani 1 1 d . . . . .
H32 H 0.956261 0.255917 0.187842 0.088 Uiso 1 1 calc R U . . .
C33 C 1.0741(5) 0.3150(4) 0.1857(3) 0.0752(14) Uani 1 1 d . . . . .
C34 C 1.1273(6) 0.3325(6) 0.2454(4) 0.127(3) Uani 1 1 d . . . . .
H34 H 1.179193 0.370735 0.217645 0.152 Uiso 1 1 calc R U . . .
C35 C 1.1031(7) 0.2920(7) 0.3503(5) 0.148(3) Uani 1 1 d . U . . .
H35 H 1.140502 0.301556 0.391809 0.177 Uiso 1 1 calc R U . . .
C36 C 1.0239(7) 0.2387(6) 0.3898(4) 0.133(3) Uani 1 1 d . . . . .
H36 H 1.006555 0.212780 0.458625 0.160 Uiso 1 1 calc R U . . .
C37 C 1.1042(5) 0.3484(4) 0.0723(3) 0.0912(18) Uani 1 1 d . . . . .
H37A H 1.160333 0.286368 0.042832 0.109 Uiso 1 1 calc R U . . .
H37B H 1.036786 0.370591 0.045935 0.109 Uiso 1 1 calc R U . . .
C38 C 1.1961(5) 0.4642(4) -0.0533(3) 0.0771(15) Uani 1 1 d . . . . .
C39 C 1.1910(4) 0.4246(4) -0.1309(3) 0.0767(15) Uani 1 1 d . . . . .
H39 H 1.151681 0.375291 -0.117600 0.092 Uiso 1 1 calc R U . . .
C40 C 1.2447(4) 0.4583(4) -0.2297(3) 0.0662(12) Uani 1 1 d . . . . .
H40 H 1.240835 0.431542 -0.281979 0.079 Uiso 1 1 calc R U . . .
C41 C 1.3035(3) 0.5312(3) -0.2497(3) 0.0517(10) Uani 1 1 d . . . . .
C42 C 1.3061(4) 0.5714(4) -0.1697(3) 0.0763(15) Uani 1 1 d . . . . .
H42 H 1.344787 0.621081 -0.182074 0.092 Uiso 1 1 calc R U . . .
C43 C 1.2525(5) 0.5383(4) -0.0733(3) 0.0905(18) Uani 1 1 d . . . . .
H43 H 1.254346 0.566432 -0.021040 0.109 Uiso 1 1 calc R U . . .
C49 C 1.3659(3) 0.5653(3) -0.3538(3) 0.0492(10) Uani 1 1 d . . . . .
Cd1 Cd 0.54999(2) -0.36433(2) 0.49239(2) 0.04626(12) Uani 1 1 d . . . . .
N1 N -0.3255(3) 0.5296(3) -0.3987(3) 0.0620(10) Uani 1 1 d . . . . .
N2 N 0.4374(3) -0.2757(3) 0.3763(2) 0.0574(9) Uani 1 1 d . . . . .
O1 O 0.6990(3) -0.2943(3) 0.3989(2) 0.0635(8) Uani 1 1 d . . . . .
O2 O 0.5611(3) -0.1915(3) 0.4997(3) 0.0812(10) Uani 1 1 d . . . . .
O3 O 0.9225(3) 0.0653(3) 0.3468(2) 0.0799(10) Uani 1 1 d . . . . .
O4 O 1.1474(4) 0.4350(3) 0.0465(2) 0.1053(14) Uani 1 1 d . . . . .
O5 O 1.4088(2) 0.6392(2) -0.3675(2) 0.0626(8) Uani 1 1 d . . . . .
O6 O 1.3748(3) 0.5188(2) -0.4227(2) 0.0697(9) Uani 1 1 d . . . . .
N3 N 0.5439(6) 0.8202(8) 0.8104(10) 0.216(4) Uani 1 1 d D U . . .
C46 C 0.5365(6) 0.7954(10) 0.9030(11) 0.234(6) Uani 1 1 d D U . . .
C44 C 0.5139(9) 0.7723(9) 0.7453(8) 0.281(7) Uani 1 1 d D U . . .
H44A H 0.503768 0.703326 0.780886 0.421 Uiso 1 1 calc R U . . .
H44B H 0.573886 0.760818 0.686016 0.421 Uiso 1 1 calc R U . . .
H44C H 0.444485 0.821492 0.726500 0.421 Uiso 1 1 calc R U . . .
C45 C 0.5881(10) 0.9150(11) 0.7362(11) 0.326(9) Uani 1 1 d D U . . .
H45A H 0.626921 0.938651 0.769115 0.490 Uiso 1 1 calc R U . . .
H45B H 0.524667 0.975872 0.717385 0.490 Uiso 1 1 calc R U . . .
H45C H 0.639625 0.888082 0.677168 0.490 Uiso 1 1 calc R U . . .
C47 C 0.4914(10) 0.7011(11) 0.9601(10) 0.354(11) Uani 1 1 d D U . . .
H47A H 0.431605 0.723868 1.016944 0.531 Uiso 1 1 calc R U . . .
H47B H 0.551920 0.639481 0.982895 0.531 Uiso 1 1 calc R U . . .
H47C H 0.462188 0.680494 0.916577 0.531 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
O7 C46 1.318(12) . ?
C1 N1 1.334(5) . ?
C1 C2 1.373(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.361(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(6) . ?
C3 C6 1.461(6) . ?
C4 C5 1.367(6) . ?
C4 H4 0.9300 . ?
C5 N1 1.323(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.316(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.470(5) . ?
C7 H7 0.9300 . ?
C8 C13 1.383(6) . ?
C8 C9 1.414(5) . ?
C9 C10 1.378(5) . ?
C9 C15 1.501(6) . ?
C10 C11 1.394(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.411(5) . ?
C11 C16 1.463(5) . ?
C12 C13 1.384(5) . ?
C12 C14 1.496(6) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.287(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.455(6) . ?
C17 H17 0.9300 . ?
C18 C22 1.339(6) . ?
C18 C19 1.352(6) . ?
C19 C20 1.375(6) . ?
C19 H19 0.9300 . ?
C20 N2 1.289(5) . ?
C20 H20 0.9300 . ?
C21 N2 1.297(5) . ?
C21 C22 1.375(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 O2 1.249(5) . ?
C23 O1 1.259(5) . ?
C23 C24 1.491(6) . ?
C24 C29 1.345(6) . ?
C24 C25 1.387(6) . ?
C25 C26 1.381(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.363(6) . ?
C26 H26 0.9300 . ?
C27 O3 1.368(5) . ?
C27 C28 1.375(6) . ?
C28 C29 1.386(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 O3 1.393(6) . ?
C30 C31 1.536(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C36 1.355(8) . ?
C31 C32 1.364(6) . ?
C32 C33 1.347(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.359(7) . ?
C33 C37 1.517(6) . ?
C34 C35 1.419(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.372(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 O4 1.391(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C43 1.371(7) . ?
C38 C39 1.375(6) . ?
C38 O4 1.378(5) . ?
C39 C40 1.398(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.380(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.398(6) . ?
C41 C49 1.494(5) . ?
C42 C43 1.370(6) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C49 O6 1.253(5) . ?
C49 O5 1.256(5) . ?
Cd1 O5 2.258(3) 1_446 ?
Cd1 O6 2.280(3) 2_755 ?
Cd1 N2 2.315(3) . ?
Cd1 O1 2.355(3) . ?
Cd1 N1 2.369(3) 1_646 ?
Cd1 O2 2.404(3) . ?
N3 C46 1.248(12) . ?
N3 C44 1.467(10) . ?
N3 C45 1.583(12) . ?
C46 C47 1.519(13) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.9(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 121.7(5) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 115.2(4) . . ?
C2 C3 C6 124.2(4) . . ?
C4 C3 C6 120.6(4) . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 124.5(4) . . ?
N1 C5 H5 117.8 . . ?
C4 C5 H5 117.8 . . ?
C7 C6 C3 126.2(5) . . ?
C7 C6 H6 116.9 . . ?
C3 C6 H6 116.9 . . ?
C6 C7 C8 126.3(4) . . ?
C6 C7 H7 116.9 . . ?
C8 C7 H7 116.9 . . ?
C13 C8 C9 118.0(3) . . ?
C13 C8 C7 121.5(4) . . ?
C9 C8 C7 120.5(4) . . ?
C10 C9 C8 117.3(4) . . ?
C10 C9 C15 119.7(4) . . ?
C8 C9 C15 123.0(4) . . ?
C9 C10 C11 124.6(4) . . ?
C9 C10 H10 117.7 . . ?
C11 C10 H10 117.7 . . ?
C10 C11 C12 118.0(3) . . ?
C10 C11 C16 120.8(4) . . ?
C12 C11 C16 121.2(4) . . ?
C13 C12 C11 117.2(4) . . ?
C13 C12 C14 120.4(4) . . ?
C11 C12 C14 122.4(4) . . ?
C8 C13 C12 124.9(4) . . ?
C8 C13 H13 117.5 . . ?
C12 C13 H13 117.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C11 127.4(4) . . ?
C17 C16 H16 116.3 . . ?
C11 C16 H16 116.3 . . ?
C16 C17 C18 129.7(4) . . ?
C16 C17 H17 115.1 . . ?
C18 C17 H17 115.1 . . ?
C22 C18 C19 113.4(4) . . ?
C22 C18 C17 125.2(4) . . ?
C19 C18 C17 121.0(4) . . ?
C18 C19 C20 121.7(4) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
N2 C20 C19 124.0(4) . . ?
N2 C20 H20 118.0 . . ?
C19 C20 H20 118.0 . . ?
N2 C21 C22 125.0(5) . . ?
N2 C21 H21 117.5 . . ?
C22 C21 H21 117.5 . . ?
C18 C22 C21 120.9(4) . . ?
C18 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
O2 C23 O1 121.8(4) . . ?
O2 C23 C24 120.2(4) . . ?
O1 C23 C24 118.0(4) . . ?
C29 C24 C25 117.2(4) . . ?
C29 C24 C23 120.8(4) . . ?
C25 C24 C23 121.9(4) . . ?
C26 C25 C24 122.2(4) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C27 C26 C25 119.2(5) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 O3 126.1(5) . . ?
C26 C27 C28 119.5(4) . . ?
O3 C27 C28 114.4(4) . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C24 C29 C28 122.0(4) . . ?
C24 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
O3 C30 C31 107.2(4) . . ?
O3 C30 H30A 110.3 . . ?
C31 C30 H30A 110.3 . . ?
O3 C30 H30B 110.3 . . ?
C31 C30 H30B 110.3 . . ?
H30A C30 H30B 108.5 . . ?
C36 C31 C32 119.1(5) . . ?
C36 C31 C30 121.4(5) . . ?
C32 C31 C30 119.4(5) . . ?
C33 C32 C31 123.0(5) . . ?
C33 C32 H32 118.5 . . ?
C31 C32 H32 118.5 . . ?
C32 C33 C34 118.9(5) . . ?
C32 C33 C37 119.7(5) . . ?
C34 C33 C37 121.4(5) . . ?
C33 C34 C35 119.5(6) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 119.1(6) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C31 C36 C35 120.3(5) . . ?
C31 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
O4 C37 C33 109.9(4) . . ?
O4 C37 H37A 109.7 . . ?
C33 C37 H37A 109.7 . . ?
O4 C37 H37B 109.7 . . ?
C33 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C43 C38 C39 119.7(4) . . ?
C43 C38 O4 115.6(5) . . ?
C39 C38 O4 124.6(5) . . ?
C38 C39 C40 120.2(5) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C41 C40 C39 120.1(4) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C42 118.6(4) . . ?
C40 C41 C49 121.5(4) . . ?
C42 C41 C49 119.9(4) . . ?
C43 C42 C41 120.8(4) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C38 120.6(5) . . ?
C42 C43 H43 119.7 . . ?
C38 C43 H43 119.7 . . ?
O6 C49 O5 122.9(4) . . ?
O6 C49 C41 119.3(4) . . ?
O5 C49 C41 117.7(4) . . ?
O5 Cd1 O6 117.69(11) 1_446 2_755 ?
O5 Cd1 N2 97.87(11) 1_446 . ?
O6 Cd1 N2 91.05(12) 2_755 . ?
O5 Cd1 O1 145.40(12) 1_446 . ?
O6 Cd1 O1 94.10(11) 2_755 . ?
N2 Cd1 O1 94.61(11) . . ?
O5 Cd1 N1 85.66(12) 1_446 1_646 ?
O6 Cd1 N1 82.91(12) 2_755 1_646 ?
N2 Cd1 N1 173.92(12) . 1_646 ?
O1 Cd1 N1 85.12(12) . 1_646 ?
O5 Cd1 O2 92.92(12) 1_446 . ?
O6 Cd1 O2 148.88(12) 2_755 . ?
N2 Cd1 O2 90.03(13) . . ?
O1 Cd1 O2 54.83(10) . . ?
N1 Cd1 O2 94.75(13) 1_646 . ?
C5 N1 C1 115.6(4) . . ?
C5 N1 Cd1 120.1(3) . 1_464 ?
C1 N1 Cd1 124.3(3) . 1_464 ?
C20 N2 C21 113.8(4) . . ?
C20 N2 Cd1 121.9(3) . . ?
C21 N2 Cd1 124.3(3) . . ?
C23 O1 Cd1 92.5(3) . . ?
C23 O2 Cd1 90.5(3) . . ?
C27 O3 C30 116.5(4) . . ?
C38 O4 C37 117.6(4) . . ?
C49 O5 Cd1 112.2(3) . 1_664 ?
C49 O6 Cd1 148.8(3) . 2_755 ?
C46 N3 C44 129.7(13) . . ?
C46 N3 C45 126.1(12) . . ?
C44 N3 C45 104.2(11) . . ?
N3 C46 O7 110.9(13) . . ?
N3 C46 C47 117.4(13) . . ?
O7 C46 C47 131.7(14) . . ?
N3 C44 H44A 109.5 . . ?
N3 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N3 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 H45A 109.5 . . ?
N3 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N3 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.068


####################################################################### 
# 
# 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_CP2
_database_code_depnum_ccdc_archive 'CCDC 2109246'
loop_
_audit_author_name
_audit_author_address
'Feilong Hu'
;guangxi university for nationalities
China
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H38 Cd N3 O5'
_chemical_formula_weight         837.21

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.429(3)
_cell_length_b                   15.414(5)
_cell_length_c                   16.217(7)
_cell_angle_alpha                115.643(5)
_cell_angle_beta                 102.658(5)
_cell_angle_gamma                97.542(4)
_cell_volume                     2003.5(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4881
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      26.78

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             858
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.596
_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      296(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            12687
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.464
_diffrn_reflns_theta_max         28.386
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.863
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.863
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.863
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             8678
_reflns_number_gt                6825
_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       ?
_computing_data_reduction        ?
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0855P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8678
_refine_ls_number_parameters     508
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1180
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.963
_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
O5 O 0.9844(3) 1.02592(17) 0.4115(2) 0.0533(7) Uani 1 1 d . . . . .
O2 O 1.2358(3) 1.76016(17) 0.4097(2) 0.0517(7) Uani 1 1 d . . . . .
O1 O 1.1345(3) 1.74940(19) 0.5153(2) 0.0558(7) Uani 1 1 d . . . . .
C36 C 1.2032(4) 1.7174(2) 0.4550(3) 0.0428(8) Uani 1 1 d . . . . .
C33 C 1.2499(4) 1.6220(2) 0.4365(3) 0.0412(8) Uani 1 1 d . . . . .
C34 C 1.3438(5) 1.5929(3) 0.3818(3) 0.0540(10) Uani 1 1 d . . . . .
H34 H 1.377936 1.632061 0.356203 0.065 Uiso 1 1 calc R U . . .
C32 C 1.2053(5) 1.5645(3) 0.4767(3) 0.0507(9) Uani 1 1 d . . . . .
H32 H 1.146305 1.585165 0.517028 0.061 Uiso 1 1 calc R U . . .
C31 C 1.2470(5) 1.4768(3) 0.4580(3) 0.0560(10) Uani 1 1 d . . . . .
H31 H 1.214792 1.438152 0.484631 0.067 Uiso 1 1 calc R U . . .
C35 C 1.3888(5) 1.5065(3) 0.3641(3) 0.0541(10) Uani 1 1 d . . . . .
H35 H 1.454419 1.488719 0.328041 0.065 Uiso 1 1 calc R U . . .
Cd1 Cd 1.11740(3) 0.88473(2) 0.47646(2) 0.03595(10) Uani 1 1 d . . . . .
N1 N 0.8841(3) 0.7842(2) 0.3600(2) 0.0435(7) Uani 1 1 d . . . . .
N2 N -0.6614(3) -0.0089(2) -0.3942(2) 0.0422(7) Uani 1 1 d . . . . .
C22 C -0.4465(4) 0.1287(3) -0.3308(3) 0.0497(9) Uani 1 1 d . . . . .
H22 H -0.391744 0.176804 -0.339853 0.060 Uiso 1 1 calc R U . . .
C24 C 1.1812(4) 1.1134(2) 0.3853(2) 0.0343(7) Uani 1 1 d . . . . .
C21 C -0.5746(4) 0.0616(3) -0.4018(3) 0.0489(9) Uani 1 1 d . . . . .
H21 H -0.602686 0.065408 -0.458568 0.059 Uiso 1 1 calc R U . . .
O4 O 1.1859(3) 0.96711(17) 0.39893(19) 0.0460(6) Uani 1 1 d . . . . .
C1 C 0.8063(5) 0.7078(3) 0.3622(3) 0.0578(10) Uani 1 1 d . . . . .
H1 H 0.841009 0.697377 0.414565 0.069 Uiso 1 1 calc R U . . .
C18 C -0.3991(4) 0.1250(3) -0.2462(3) 0.0489(9) Uani 1 1 d . . . . .
C23 C 1.1116(4) 1.0298(2) 0.3991(2) 0.0377(7) Uani 1 1 d . . . . .
C8 C 0.2520(5) 0.4435(3) 0.0438(3) 0.0625(11) Uani 1 1 d . . . . .
C3 C 0.6190(4) 0.6544(3) 0.2111(3) 0.0537(10) Uani 1 1 d . . . . .
C11 C -0.0201(4) 0.3235(3) -0.1001(3) 0.0556(10) Uani 1 1 d . . . . .
C2 C 0.6762(5) 0.6427(3) 0.2906(3) 0.0682(13) Uani 1 1 d . . . . .
H2 H 0.626121 0.590215 0.295950 0.082 Uiso 1 1 calc R U . . .
C25 C 1.3341(4) 1.1382(2) 0.3987(3) 0.0417(8) Uani 1 1 d . . . . .
H25 H 1.392419 1.097612 0.409323 0.050 Uiso 1 1 calc R U . . .
C16 C -0.1620(4) 0.2584(3) -0.1736(3) 0.0553(10) Uani 1 1 d . . . . .
H16 H -0.186257 0.264581 -0.229245 0.066 Uiso 1 1 calc R U . . .
C26 C 1.4013(4) 1.2219(3) 0.3966(3) 0.0457(8) Uani 1 1 d . . . . .
H26 H 1.504612 1.239491 0.408072 0.055 Uiso 1 1 calc R U . . .
C20 C -0.6191(4) -0.0121(3) -0.3120(3) 0.0558(10) Uani 1 1 d . . . . .
H20 H -0.678362 -0.059587 -0.304414 0.067 Uiso 1 1 calc R U . . .
C9 C 0.1772(6) 0.3606(4) 0.0455(4) 0.0790(14) Uani 1 1 d . . . . .
C5 C 0.8297(5) 0.7952(3) 0.2825(3) 0.0555(10) Uani 1 1 d . . . . .
H5 H 0.882770 0.847661 0.278426 0.067 Uiso 1 1 calc R U . . .
C27 C 1.3116(4) 1.2795(2) 0.3772(3) 0.0442(8) Uani 1 1 d . . . . .
C7 C 0.3958(5) 0.5079(4) 0.1202(3) 0.0719(13) Uani 1 1 d . . . . .
H7 H 0.430495 0.487769 0.165567 0.086 Uiso 1 1 calc R U . . .
O3 O 1.3880(3) 1.36192(18) 0.3758(2) 0.0622(8) Uani 1 1 d . . . . .
C13 C 0.1922(5) 0.4651(3) -0.0289(3) 0.0620(11) Uani 1 1 d . . . . .
H13 H 0.244511 0.520536 -0.029060 0.074 Uiso 1 1 calc R U . . .
C12 C 0.0563(4) 0.4073(3) -0.1023(3) 0.0520(9) Uani 1 1 d . . . . .
C6 C 0.4800(5) 0.5893(3) 0.1318(3) 0.0660(12) Uani 1 1 d . . . . .
H6 H 0.448880 0.608343 0.084986 0.079 Uiso 1 1 calc R U . . .
C19 C -0.4909(5) 0.0520(3) -0.2373(3) 0.0619(11) Uani 1 1 d . . . . .
H19 H -0.465532 0.046839 -0.181217 0.074 Uiso 1 1 calc R U . . .
C4 C 0.7015(5) 0.7343(3) 0.2093(3) 0.0588(10) Uani 1 1 d . . . . .
H4 H 0.669400 0.746560 0.157807 0.071 Uiso 1 1 calc R U . . .
C28 C 1.1583(4) 1.2522(3) 0.3558(3) 0.0498(9) Uani 1 1 d . . . . .
H28 H 1.098649 1.288098 0.337153 0.060 Uiso 1 1 calc R U . . .
C10 C 0.0438(5) 0.3039(4) -0.0262(3) 0.0725(13) Uani 1 1 d . . . . .
H10 H -0.007330 0.248607 -0.025189 0.087 Uiso 1 1 calc R U . . .
C29 C 1.0938(4) 1.1705(2) 0.3624(3) 0.0443(8) Uani 1 1 d . . . . .
H29 H 0.990542 1.153535 0.351466 0.053 Uiso 1 1 calc R U . . .
C15 C 0.2308(8) 0.3324(5) 0.1233(5) 0.124(3) Uani 1 1 d . . . . .
H15A H 0.232976 0.384623 0.184188 0.186 Uiso 1 1 calc R U . . .
H15B H 0.329960 0.322805 0.126241 0.186 Uiso 1 1 calc R U . . .
H15C H 0.163334 0.271772 0.108965 0.186 Uiso 1 1 calc R U . . .
C17 C -0.2607(5) 0.1910(3) -0.1695(3) 0.0611(11) Uani 1 1 d . . . . .
H17 H -0.239566 0.185665 -0.113323 0.073 Uiso 1 1 calc R U . . .
C14 C -0.0017(6) 0.4349(4) -0.1771(4) 0.0737(13) Uani 1 1 d . . . . .
H14A H 0.067348 0.493263 -0.165994 0.111 Uiso 1 1 calc R U . . .
H14B H -0.097795 0.448285 -0.174896 0.111 Uiso 1 1 calc R U . . .
H14C H -0.012517 0.381016 -0.239119 0.111 Uiso 1 1 calc R U . . .
C30 C 1.3369(4) 1.4472(2) 0.3995(3) 0.0485(9) Uani 1 1 d . . . . .
C45 C 0.0535(10) 0.0224(5) -0.0648(4) 0.108(2) Uani 1 1 d . . . . .
C46 C -0.0936(10) -0.0203(5) -0.0856(4) 0.113(2) Uani 1 1 d . . . . .
H46 H -0.158771 -0.035449 -0.144858 0.135 Uiso 1 1 calc R U . . .
C44 C 0.1534(9) 0.0430(5) 0.0237(4) 0.106(2) Uani 1 1 d . . . . .
C39 C 0.5737(9) 0.1950(7) 0.1594(6) 0.121(2) Uani 1 1 d . U . . .
C42 C 0.4149(10) 0.1458(5) 0.1353(5) 0.116(2) Uani 1 1 d . . . . .
H42 H 0.379710 0.156332 0.187252 0.139 Uiso 1 1 calc R U . . .
C43 C 0.3174(11) 0.0896(6) 0.0509(5) 0.138(3) Uani 1 1 d . . . . .
H43 H 0.355115 0.076357 -0.000505 0.166 Uiso 1 1 calc R U . . .
C47 C 0.1120(10) 0.0477(6) -0.1339(5) 0.147(3) Uani 1 1 d . . . . .
H47A H 0.159345 -0.002187 -0.167521 0.221 Uiso 1 1 calc R U . . .
H47B H 0.183816 0.111454 -0.098554 0.221 Uiso 1 1 calc R U . . .
H47C H 0.029670 0.049689 -0.179322 0.221 Uiso 1 1 calc R U . . .
C38 C 0.6483(12) 0.1645(9) 0.0936(7) 0.195(4) Uani 1 1 d . U . . .
H38 H 0.601946 0.111032 0.032316 0.234 Uiso 1 1 calc R U . . .
C37 C 0.7962(14) 0.2163(10) 0.1216(8) 0.203(4) Uani 1 1 d . U . . .
H37 H 0.848134 0.192619 0.077231 0.244 Uiso 1 1 calc R U . . .
N3 N 0.8718(8) 0.2957(7) 0.2044(6) 0.166(3) Uani 1 1 d . . . . .
C40 C 0.6517(10) 0.2796(8) 0.2441(6) 0.156(3) Uani 1 1 d . U . . .
H40 H 0.604756 0.304861 0.291091 0.187 Uiso 1 1 calc R U . . .
C41 C 0.7948(10) 0.3278(10) 0.2617(7) 0.208(6) Uani 1 1 d . . . . .
H41 H 0.839122 0.387368 0.318467 0.250 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
O5 C23 1.257(4) . ?
O5 Cd1 2.251(2) 2_776 ?
O2 C36 1.238(4) . ?
O2 Cd1 2.323(2) 1_565 ?
O1 C36 1.250(4) . ?
O1 Cd1 2.440(3) 1_565 ?
C36 C33 1.515(4) . ?
C33 C34 1.370(5) . ?
C33 C32 1.381(5) . ?
C34 C35 1.380(5) . ?
C34 H34 0.9300 . ?
C32 C31 1.382(5) . ?
C32 H32 0.9300 . ?
C31 C30 1.382(5) . ?
C31 H31 0.9300 . ?
C35 C30 1.365(5) . ?
C35 H35 0.9300 . ?
Cd1 O4 2.266(2) . ?
Cd1 N1 2.358(3) . ?
Cd1 N2 2.376(3) 1_766 ?
N1 C1 1.322(5) . ?
N1 C5 1.338(5) . ?
N2 C20 1.329(5) . ?
N2 C21 1.339(4) . ?
C22 C21 1.373(5) . ?
C22 C18 1.375(5) . ?
C22 H22 0.9300 . ?
C24 C25 1.384(5) . ?
C24 C29 1.389(4) . ?
C24 C23 1.495(4) . ?
C21 H21 0.9300 . ?
O4 C23 1.265(4) . ?
C1 C2 1.380(6) . ?
C1 H1 0.9300 . ?
C18 C19 1.404(5) . ?
C18 C17 1.460(5) . ?
C8 C13 1.385(6) . ?
C8 C9 1.391(7) . ?
C8 C7 1.484(6) . ?
C3 C2 1.380(6) . ?
C3 C4 1.383(6) . ?
C3 C6 1.476(5) . ?
C11 C10 1.391(6) . ?
C11 C12 1.412(6) . ?
C11 C16 1.460(5) . ?
C2 H2 0.9300 . ?
C25 C26 1.379(5) . ?
C25 H25 0.9300 . ?
C16 C17 1.336(6) . ?
C16 H16 0.9300 . ?
C26 C27 1.387(5) . ?
C26 H26 0.9300 . ?
C20 C19 1.383(5) . ?
C20 H20 0.9300 . ?
C9 C10 1.375(6) . ?
C9 C15 1.513(8) . ?
C5 C4 1.364(5) . ?
C5 H5 0.9300 . ?
C27 C28 1.372(5) . ?
C27 O3 1.387(4) . ?
C7 C6 1.307(6) . ?
C7 H7 0.9300 . ?
O3 C30 1.385(4) . ?
C13 C12 1.402(6) . ?
C13 H13 0.9300 . ?
C12 C14 1.473(6) . ?
C6 H6 0.9300 . ?
C19 H19 0.9300 . ?
C4 H4 0.9300 . ?
C28 C29 1.383(5) . ?
C28 H28 0.9300 . ?
C10 H10 0.9300 . ?
C29 H29 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C45 C46 1.354(10) . ?
C45 C44 1.408(10) . ?
C45 C47 1.518(9) . ?
C46 C44 1.396(9) 2 ?
C46 H46 0.9300 . ?
C44 C43 1.495(11) . ?
C39 C38 1.355(10) . ?
C39 C40 1.373(11) . ?
C39 C42 1.470(10) . ?
C42 C43 1.297(10) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C38 C37 1.380(13) . ?
C38 H38 0.9300 . ?
C37 N3 1.318(11) . ?
C37 H37 0.9300 . ?
N3 C41 1.276(9) . ?
C40 C41 1.355(12) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 O5 Cd1 137.6(2) . 2_776 ?
C36 O2 Cd1 93.9(2) . 1_565 ?
C36 O1 Cd1 88.1(2) . 1_565 ?
O2 C36 O1 123.3(3) . . ?
O2 C36 C33 118.1(3) . . ?
O1 C36 C33 118.6(3) . . ??
C34 C33 C32 118.3(3) . . ?
C34 C33 C36 119.8(3) . . ?
C32 C33 C36 121.8(3) . . ?
C33 C34 C35 121.1(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C33 C32 C31 121.2(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C30 C31 C32 119.3(3) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C30 C35 C34 120.0(4) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
O5 Cd1 O4 111.67(9) 2_776 . ?
O5 Cd1 O2 152.63(10) 2_776 1_545 ?
O4 Cd1 O2 94.02(9) . 1_545 ?
O5 Cd1 N1 94.64(10) 2_776 . ?
O4 Cd1 N1 97.08(10) . . ?
O2 Cd1 N1 91.24(10) 1_545 . ?
O5 Cd1 N2 79.58(10) 2_776 1_766 ?
O4 Cd1 N2 86.55(10) . 1_766 ?
O2 Cd1 N2 93.24(10) 1_545 1_766 ?
N1 Cd1 N2 174.03(10) . 1_766 ?
O5 Cd1 O1 98.82(10) 2_776 1_545 ?
O4 Cd1 O1 148.47(9) . 1_545 ?
O2 Cd1 O1 54.65(9) 1_545 1_545 ?
N1 Cd1 O1 87.95(11) . 1_545 ?
N2 Cd1 O1 91.42(10) 1_766 1_545 ?
C1 N1 C5 115.8(3) . . ?
C1 N1 Cd1 122.1(3) . . ?
C5 N1 Cd1 121.8(2) . . ?
C20 N2 C21 116.7(3) . . ?
C20 N2 Cd1 124.3(2) . 1_344 ?
C21 N2 Cd1 118.9(2) . 1_344 ?
C21 C22 C18 120.1(4) . . ?
C21 C22 H22 120.0 . . ?
C18 C22 H22 120.0 . . ?
C25 C24 C29 118.7(3) . . ?
C25 C24 C23 121.0(3) . . ?
C29 C24 C23 120.2(3) . . ?
N2 C21 C22 123.9(4) . . ?
N2 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C23 O4 Cd1 113.3(2) . . ?
N1 C1 C2 123.2(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C22 C18 C19 116.2(3) . . ?
C22 C18 C17 123.0(4) . . ?
C19 C18 C17 120.8(4) . . ?
O5 C23 O4 123.5(3) . . ?
O5 C23 C24 118.8(3) . . ?
O4 C23 C24 117.7(3) . . ?
C13 C8 C9 119.9(4) . . ?
C13 C8 C7 120.6(4) . . ?
C9 C8 C7 119.5(4) . . ?
C2 C3 C4 115.3(4) . . ?
C2 C3 C6 124.8(4) . . ?
C4 C3 C6 119.9(4) . . ?
C10 C11 C12 118.3(4) . . ?
C10 C11 C16 120.6(4) . . ?
C12 C11 C16 121.1(4) . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C17 C16 C11 126.9(4) . . ?
C17 C16 H16 116.5 . . ?
C11 C16 H16 116.5 . . ?
C25 C26 C27 118.6(3) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
N2 C20 C19 123.0(4) . . ?
N2 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C10 C9 C8 117.3(5) . . ?
C10 C9 C15 118.8(5) . . ?
C8 C9 C15 123.9(4) . . ?
N1 C5 C4 124.2(4) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C28 C27 O3 123.6(3) . . ?
C28 C27 C26 121.4(3) . . ?
O3 C27 C26 114.9(3) . . ?
C6 C7 C8 128.4(5) . . ?
C6 C7 H7 115.8 . . ?
C8 C7 H7 115.8 . . ?
C30 O3 C27 121.7(3) . . ?
C8 C13 C12 123.0(4) . . ?
C8 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C13 C12 C11 117.1(4) . . ?
C13 C12 C14 120.2(4) . . ?
C11 C12 C14 122.7(4) . . ?
C7 C6 C3 127.1(5) . . ?
C7 C6 H6 116.5 . . ?
C3 C6 H6 116.5 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C27 C28 C29 118.9(3) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C9 C10 C11 124.5(5) . . ?
C9 C10 H10 117.8 . . ?
C11 C10 H10 117.8 . . ?
C28 C29 C24 120.9(3) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C17 C18 125.1(4) . . ?
C16 C17 H17 117.4 . . ?
C18 C17 H17 117.4 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C35 C30 C31 119.9(3) . . ?
C35 C30 O3 114.8(3) . . ?
C31 C30 O3 125.2(3) . . ?
C46 C45 C44 118.2(6) . . ?
C46 C45 C47 121.9(7) . . ?
C44 C45 C47 119.9(8) . . ?
C45 C46 C44 124.1(7) . 2 ?
C45 C46 H46 118.0 . . ?
C44 C46 H46 118.0 2 . ?
C46 C44 C45 117.7(7) 2 . ?
C46 C44 C43 121.4(7) 2 . ?
C45 C44 C43 120.9(7) . . ?
C38 C39 C40 115.3(9) . . ?
C38 C39 C42 120.9(8) . . ?
C40 C39 C42 123.5(7) . . ?
C43 C42 C39 128.4(7) . . ?
C43 C42 H42 115.8 . . ?
C39 C42 H42 115.8 . . ?
C42 C43 C44 129.8(8) . . ?
C42 C43 H43 115.1 . . ?
C44 C43 H43 115.1 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C39 C38 C37 117.1(10) . . ?
C39 C38 H38 121.5 . . ?
C37 C38 H38 121.5 . . ?
N3 C37 C38 127.1(10) . . ?
N3 C37 H37 116.5 . . ?
C38 C37 H37 116.5 . . ?
C41 N3 C37 114.4(9) . . ?
C41 C40 C39 122.3(8) . . ?
C41 C40 H40 118.8 . . ?
C39 C40 H40 118.8 . . ?
N3 C41 C40 123.5(10) . . ?
N3 C41 H41 118.3 . . ?
C40 C41 H41 118.3 . . ?

_refine_diff_density_max         0.683
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.077


####################################################################### 
# 
# 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_CP4
_database_code_depnum_ccdc_archive 'CCDC 2109248'
loop_
_audit_author_name
_audit_author_address
'Feilong Hu'
;guangxi university for nationalities
China
;
_audit_update_record             
;
2021-11-09 deposited with the CCDC.	2021-11-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C164 H142 Cd2 N12 O9'
_chemical_formula_weight         2649.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8070 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   17.048(4)
_cell_length_b                   20.480(5)
_cell_length_c                   21.658(5)
_cell_angle_alpha                84.527(4)
_cell_angle_beta                 68.213(3)
_cell_angle_gamma                84.856(4)
_cell_volume                     6978(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2500
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             2756
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.369
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.927
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  bruker
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38117
_diffrn_reflns_av_unetI/netI     0.1040
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.001
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             24252
_reflns_number_gt                15823
_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       ?
_computing_data_reduction        ?
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0407P)²+15.2999P] 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         24252
_refine_ls_number_parameters     1765
_refine_ls_number_restraints     573
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0679
_refine_ls_wR_factor_ref         0.1761
_refine_ls_wR_factor_gt          0.1547
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3856(4) 0.3672(3) 0.1021(3) 0.0545(17) Uani 1 1 d . . . . .
H1 H 0.336409 0.393281 0.107147 0.065 Uiso 1 1 calc R U . . .
C2 C 0.3846(4) 0.3006(3) 0.0980(4) 0.0626(19) Uani 1 1 d . . . . .
H2 H 0.335313 0.283182 0.099560 0.075 Uiso 1 1 calc R U . . .
C3 C 0.4545(4) 0.2595(3) 0.0916(3) 0.0521(16) Uani 1 1 d . . . . .
C4 C 0.5250(4) 0.2892(3) 0.0905(4) 0.070(2) Uani 1 1 d . . . . .
H4 H 0.574296 0.264077 0.087651 0.084 Uiso 1 1 calc R U . . .
C5 C 0.5214(4) 0.3559(3) 0.0937(4) 0.0636(19) Uani 1 1 d . . . . .
H5 H 0.570055 0.374629 0.091899 0.076 Uiso 1 1 calc R U . . .
C6 C 0.4520(5) 0.1890(3) 0.0885(4) 0.0650(19) Uani 1 1 d . . . . .
H6 H 0.401749 0.174565 0.088701 0.078 Uiso 1 1 calc R U . . .
C7 C 0.5125(5) 0.1435(3) 0.0856(4) 0.069(2) Uani 1 1 d . . . . .
H7 H 0.563995 0.157681 0.083070 0.082 Uiso 1 1 calc R U . . .
C8 C 0.5065(4) 0.0719(3) 0.0858(4) 0.0620(18) Uani 1 1 d . . . . .
C9 C 0.4301(4) 0.0469(3) 0.0942(4) 0.077(2) Uani 1 1 d . . . . .
H9 H 0.383804 0.076520 0.099204 0.092 Uiso 1 1 calc R U . . .
C10 C 0.4183(4) -0.0188(3) 0.0957(4) 0.071(2) Uani 1 1 d . . . . .
C11 C 0.4878(4) -0.0634(3) 0.0907(4) 0.0612(18) Uani 1 1 d . . . . .
C12 C 0.5634(4) -0.0391(3) 0.0824(4) 0.071(2) Uani 1 1 d . . . . .
H12 H 0.609369 -0.068781 0.078191 0.086 Uiso 1 1 calc R U . . .
C13 C 0.5756(5) 0.0277(3) 0.0797(4) 0.069(2) Uani 1 1 d . . . . .
C14 C 0.6613(5) 0.0496(4) 0.0737(5) 0.108(3) Uani 1 1 d . . . . .
H14A H 0.683225 0.078139 0.034174 0.163 Uiso 1 1 calc R U . . .
H14B H 0.699667 0.011748 0.071101 0.163 Uiso 1 1 calc R U . . .
H14C H 0.654913 0.072576 0.112019 0.163 Uiso 1 1 calc R U . . .
C15 C 0.3327(5) -0.0396(4) 0.1055(5) 0.109(3) Uani 1 1 d . . . . .
H15A H 0.306966 -0.058751 0.150102 0.163 Uiso 1 1 calc R U . . .
H15B H 0.337793 -0.071477 0.074274 0.163 Uiso 1 1 calc R U . . .
H15C H 0.298203 -0.002119 0.098599 0.163 Uiso 1 1 calc R U . . .
C16 C 0.4757(5) -0.1342(3) 0.0924(4) 0.070(2) Uani 1 1 d . . . . .
H16 H 0.420408 -0.145592 0.102609 0.084 Uiso 1 1 calc R U . . .
C17 C 0.5328(4) 0.8177(3) 0.0814(3) 0.0630(18) Uani 1 1 d . . . . .
H17 H 0.588236 0.827981 0.072180 0.076 Uiso 1 1 calc R U . . .
C18 C 0.5172(4) 0.7476(3) 0.0822(3) 0.0515(16) Uani 1 1 d . . . . .
C19 C 0.4383(4) 0.7265(3) 0.0895(4) 0.074(2) Uani 1 1 d . . . . .
H19 H 0.393061 0.756942 0.093752 0.089 Uiso 1 1 calc R U . . .
C20 C 0.4280(4) 0.6612(3) 0.0904(4) 0.065(2) Uani 1 1 d . . . . .
H20 H 0.374813 0.648123 0.095931 0.078 Uiso 1 1 calc R U . . .
C21 C 0.5650(3) 0.6352(3) 0.0759(3) 0.0530(16) Uani 1 1 d . . . . .
H21 H 0.609730 0.603964 0.070188 0.064 Uiso 1 1 calc R U . . .
C22 C 0.5804(4) 0.6998(3) 0.0757(4) 0.0617(18) Uani 1 1 d . . . . .
H22 H 0.634056 0.711120 0.071065 0.074 Uiso 1 1 calc R U . . .
C23 C 0.3384(3) 0.5187(2) 0.0393(3) 0.0369(13) Uani 1 1 d . . . . .
C24 C 0.2602(3) 0.5164(3) 0.0231(3) 0.0402(13) Uani 1 1 d . . . . .
C25 C 0.1826(3) 0.5110(4) 0.0743(3) 0.065(2) Uani 1 1 d . . . . .
H25 H 0.178611 0.510103 0.118410 0.078 Uiso 1 1 calc R U . . .
C26 C 0.1110(4) 0.5069(4) 0.0598(4) 0.078(2) Uani 1 1 d . . . . .
H26 H 0.059126 0.502902 0.094632 0.093 Uiso 1 1 calc R U . . .
C27 C 0.1140(3) 0.5086(4) -0.0050(3) 0.0609(19) Uani 1 1 d . . . . .
C28 C 0.1929(3) 0.5151(4) -0.0555(3) 0.0646(19) Uani 1 1 d . . . . .
H28 H 0.197023 0.517117 -0.099621 0.078 Uiso 1 1 calc R U . . .
C29 C 0.2651(3) 0.5188(3) -0.0419(3) 0.0549(17) Uani 1 1 d . . . . .
H29 H 0.317133 0.522845 -0.076636 0.066 Uiso 1 1 calc R U . . .
C30 C 0.0381(3) 0.5035(4) -0.0210(4) 0.076(2) Uani 1 1 d . . . . .
H30 H 0.045821 0.505703 -0.065931 0.092 Uiso 1 1 calc R U . . .
C31 C 0.5246(6) 0.4951(5) 0.4719(3) 0.128(5) Uani 1 1 d D . . . .
H31 H 0.580573 0.484339 0.467239 0.154 Uiso 1 1 calc R U . . .
C32 C 0.5058(8) 0.4980(4) 0.4095(5) 0.095(3) Uani 1 1 d . . . . .
C33 C 0.4275(7) 0.5111(4) 0.4051(4) 0.103(3) Uani 1 1 d . . . . .
H33 H 0.380612 0.519598 0.443285 0.123 Uiso 1 1 calc R U . . .
C34 C 0.4176(5) 0.5117(4) 0.3430(4) 0.083(2) Uani 1 1 d . . . . .
H34 H 0.364296 0.519727 0.340397 0.099 Uiso 1 1 calc R U . . .
C35 C 0.4869(4) 0.5003(3) 0.2871(3) 0.0553(16) Uani 1 1 d . . . . .
C36 C 0.5651(5) 0.4874(3) 0.2926(4) 0.070(2) Uani 1 1 d . . . . .
H36 H 0.612544 0.479660 0.254523 0.084 Uiso 1 1 calc R U . . .
C37 C 0.5742(7) 0.4859(4) 0.3536(5) 0.090(3) Uani 1 1 d . . . . .
H37 H 0.627266 0.476523 0.356337 0.108 Uiso 1 1 calc R U . . .
C38 C 0.4797(4) 0.5021(3) 0.2197(3) 0.0477(15) Uani 1 1 d . . . . .
C39 C -0.0280(4) 0.1613(3) 0.4153(4) 0.068(2) Uani 1 1 d . . . . .
H39 H -0.076159 0.142717 0.416048 0.081 Uiso 1 1 calc R U . . .
C40 C -0.0315(4) 0.2279(3) 0.4193(4) 0.071(2) Uani 1 1 d . . . . .
H40 H -0.081018 0.253028 0.422889 0.085 Uiso 1 1 calc R U . . .
C41 C 0.0382(4) 0.2576(3) 0.4180(3) 0.0514(15) Uani 1 1 d . . . . .
C42 C 0.1078(4) 0.2167(3) 0.4141(4) 0.0635(19) Uani 1 1 d . . . . .
H42 H 0.156308 0.234104 0.414286 0.076 Uiso 1 1 calc R U . . .
C43 C 0.1067(4) 0.1496(3) 0.4099(3) 0.0551(17) Uani 1 1 d . . . . .
H43 H 0.155444 0.123403 0.406351 0.066 Uiso 1 1 calc R U . . .
C44 C 0.0408(5) 0.3288(3) 0.4199(4) 0.069(2) Uani 1 1 d . . . . .
H44 H 0.090233 0.343677 0.421065 0.082 Uiso 1 1 calc R U . . .
C45 C -0.0200(4) 0.3743(3) 0.4202(4) 0.0639(18) Uani 1 1 d . . . . .
H45 H -0.071326 0.360048 0.422302 0.077 Uiso 1 1 calc R U . . .
C46 C -0.0121(4) 0.4453(3) 0.4173(3) 0.0600(18) Uani 1 1 d . . . . .
C47 C -0.0798(4) 0.4908(3) 0.4182(3) 0.0589(17) Uani 1 1 d . . . . .
C48 C -0.0666(4) 0.5574(3) 0.4137(4) 0.0632(18) Uani 1 1 d . . . . .
H48 H -0.111492 0.587465 0.415317 0.076 Uiso 1 1 calc R U . . .
C49 C 0.0102(4) 0.5814(3) 0.4071(3) 0.0603(18) Uani 1 1 d . . . . .
C50 C 0.0772(4) 0.5365(3) 0.4062(4) 0.0609(18) Uani 1 1 d . . . . .
C51 C 0.0635(4) 0.4706(3) 0.4117(4) 0.0651(19) Uani 1 1 d . . . . .
H51 H 0.107998 0.440838 0.411621 0.078 Uiso 1 1 calc R U . . .
C52 C 0.0205(4) 0.6524(3) 0.4024(4) 0.0657(19) Uani 1 1 d . . . . .
H52 H 0.075499 0.664146 0.392681 0.079 Uiso 1 1 calc R U . . .
C53 C -0.0362(4) 0.7014(3) 0.4098(4) 0.0615(18) Uani 1 1 d . . . . .
H53 H -0.091472 0.691905 0.417524 0.074 Uiso 1 1 calc R U . . .
C54 C -0.0179(4) 0.7707(3) 0.4066(3) 0.0515(15) Uani 1 1 d . . . . .
C55 C -0.0817(4) 0.8196(3) 0.4118(3) 0.0565(17) Uani 1 1 d . . . . .
H55 H -0.135179 0.808483 0.415967 0.068 Uiso 1 1 calc R U . . .
C56 C -0.0658(4) 0.8837(3) 0.4109(3) 0.0545(17) Uani 1 1 d . . . . .
H56 H -0.109469 0.915413 0.413963 0.065 Uiso 1 1 calc R U . . .
C57 C 0.0683(4) 0.8571(3) 0.4010(4) 0.067(2) Uani 1 1 d . . . . .
H57 H 0.120912 0.869726 0.397515 0.081 Uiso 1 1 calc R U . . .
C58 C 0.0593(4) 0.7920(3) 0.4007(4) 0.073(2) Uani 1 1 d . . . . .
H58 H 0.104857 0.761828 0.396459 0.088 Uiso 1 1 calc R U . . .
C59 C 0.1623(4) 0.5582(3) 0.3995(4) 0.080(2) Uani 1 1 d . . . . .
H59A H 0.187436 0.581556 0.356888 0.120 Uiso 1 1 calc R U . . .
H59B H 0.198349 0.520409 0.402995 0.120 Uiso 1 1 calc R U . . .
H59C H 0.155347 0.586535 0.434226 0.120 Uiso 1 1 calc R U . . .
C60 C -0.1639(4) 0.4685(3) 0.4236(4) 0.080(2) Uani 1 1 d . . . . .
H60A H -0.157177 0.446606 0.384601 0.121 Uiso 1 1 calc R U . . .
H60B H -0.203147 0.505950 0.427468 0.121 Uiso 1 1 calc R U . . .
H60C H -0.184976 0.438812 0.462383 0.121 Uiso 1 1 calc R U . . .
C61 C 0.1612(3) -0.0140(2) 0.4594(3) 0.0362(13) Uani 1 1 d . . . . .
C62 C 0.2402(3) -0.0145(3) 0.4758(3) 0.0432(14) Uani 1 1 d . . . . .
C63 C 0.2371(3) -0.0275(3) 0.5391(3) 0.0568(17) Uani 1 1 d . . . . .
H63 H 0.186326 -0.037650 0.573099 0.068 Uiso 1 1 calc R U . . .
C64 C 0.3109(4) -0.0258(4) 0.5533(4) 0.073(2) Uani 1 1 d . . . . .
H64 H 0.308730 -0.035246 0.596778 0.088 Uiso 1 1 calc R U . . .
C65 C 0.3860(4) -0.0103(4) 0.5038(4) 0.076(2) Uani 1 1 d . . . . .
C66 C 0.3880(4) 0.0028(5) 0.4399(4) 0.096(3) Uani 1 1 d . . . . .
H66 H 0.438518 0.013628 0.405921 0.115 Uiso 1 1 calc R U . . .
C67 C 0.3157(4) 0.0000(4) 0.4255(4) 0.079(2) Uani 1 1 d . . . . .
H67 H 0.318207 0.007923 0.381829 0.095 Uiso 1 1 calc R U . . .
C68 C 0.4619(4) -0.0069(5) 0.5211(4) 0.093(3) Uani 1 1 d . . . . .
H68 H 0.455112 -0.015291 0.565717 0.111 Uiso 1 1 calc R U . . .
C69 C -0.0274(5) 0.0104(4) 0.0279(3) 0.079(2) Uani 1 1 d . . . . .
H69 H -0.081093 0.024167 0.028444 0.094 Uiso 1 1 calc R U . . .
C70 C -0.0123(5) 0.0144(3) 0.0908(4) 0.070(2) Uani 1 1 d . . . . .
C71 C -0.0793(5) 0.0286(4) 0.1467(4) 0.072(2) Uani 1 1 d . . . . .
H71 H -0.132702 0.036931 0.144290 0.087 Uiso 1 1 calc R U . . .
C72 C -0.0700(4) 0.0308(3) 0.2070(4) 0.0648(19) Uani 1 1 d . . . . .
H72 H -0.117467 0.039776 0.244642 0.078 Uiso 1 1 calc R U . . .
C73 C 0.0082(4) 0.0200(3) 0.2128(3) 0.0529(16) Uani 1 1 d . . . . .
C74 C 0.0771(5) 0.0074(4) 0.1572(4) 0.0676(19) Uani 1 1 d . . . . .
H74 H 0.130335 0.000453 0.160014 0.081 Uiso 1 1 calc R U . . .
C75 C 0.0682(5) 0.0048(4) 0.0956(4) 0.075(2) Uani 1 1 d . . . . .
H75 H 0.115740 -0.003349 0.057724 0.090 Uiso 1 1 calc R U . . .
C76 C 0.0179(4) 0.0212(3) 0.2789(3) 0.0512(15) Uani 1 1 d . . . . .
C77 C 0.7092(7) 0.2102(8) 0.6910(7) 0.145(5) Uani 1 1 d . . . . .
H77 H 0.750550 0.177142 0.690186 0.174 Uiso 1 1 calc R U . . .
C78 C 0.6223(6) 0.1955(6) 0.7236(5) 0.135(4) Uani 1 1 d . . . . .
H78 H 0.608303 0.153729 0.743407 0.162 Uiso 1 1 calc R U . . .
C79 C 0.5602(5) 0.2427(5) 0.7255(5) 0.096(3) Uani 1 1 d . . . . .
C80 C 0.5884(6) 0.3012(6) 0.6930(7) 0.150(5) Uani 1 1 d . . . . .
H80 H 0.549284 0.335325 0.691383 0.180 Uiso 1 1 calc R U . . .
C81 C 0.6735(7) 0.3111(7) 0.6625(9) 0.195(8) Uani 1 1 d . . . . .
H81 H 0.688909 0.351897 0.640405 0.234 Uiso 1 1 calc R U . . .
C82 C 0.4714(4) 0.2287(4) 0.7598(4) 0.086(2) Uani 1 1 d . . . . .
H82 H 0.459903 0.185107 0.773883 0.103 Uiso 1 1 calc R U . . .
C83 C 0.4066(4) 0.2709(4) 0.7728(4) 0.081(2) Uani 1 1 d . . . . .
H83 H 0.418716 0.313829 0.755743 0.097 Uiso 1 1 calc R U . . .
C84 C 0.3167(4) 0.2601(4) 0.8109(4) 0.069(2) Uani 1 1 d . . . . .
C85 C 0.2897(5) 0.1966(4) 0.8300(4) 0.080(2) Uani 1 1 d . . . . .
H85 H 0.329129 0.161462 0.816252 0.096 Uiso 1 1 calc R U . . .
C86 C 0.2077(4) 0.1834(4) 0.8681(4) 0.078(2) Uani 1 1 d . . . . .
C87 C 0.1478(4) 0.2371(4) 0.8876(4) 0.077(2) Uani 1 1 d . . . . .
C88 C 0.1761(4) 0.2999(4) 0.8678(4) 0.074(2) Uani 1 1 d . . . . .
H88 H 0.136381 0.335063 0.880436 0.089 Uiso 1 1 calc R U . . .
C89 C 0.2578(4) 0.3138(4) 0.8311(4) 0.072(2) Uani 1 1 d . . . . .
C90 C 0.2819(5) 0.3842(4) 0.8139(5) 0.104(3) Uani 1 1 d . . . . .
H90A H 0.318417 0.393418 0.836382 0.156 Uiso 1 1 calc R U . . .
H90B H 0.231809 0.412997 0.827837 0.156 Uiso 1 1 calc R U . . .
H90C H 0.310947 0.390955 0.766657 0.156 Uiso 1 1 calc R U . . .
C91 C 0.1831(6) 0.1126(4) 0.8877(6) 0.121(4) Uani 1 1 d . . . . .
H91A H 0.230266 0.083396 0.865115 0.181 Uiso 1 1 calc R U . . .
H91B H 0.136069 0.105593 0.875428 0.181 Uiso 1 1 calc R U . . .
H91C H 0.167519 0.104250 0.935010 0.181 Uiso 1 1 calc R U . . .
C92 C 0.0587(5) 0.2257(4) 0.9273(4) 0.086(2) Uani 1 1 d . . . . .
H92 H 0.047765 0.183842 0.948189 0.103 Uiso 1 1 calc R U . . .
C93 C -0.0070(5) 0.2670(4) 0.9369(5) 0.088(3) Uani 1 1 d . . . . .
H93 H 0.003221 0.309231 0.916916 0.106 Uiso 1 1 calc R U . . .
C94 C -0.0947(5) 0.2533(4) 0.9760(5) 0.089(3) Uani 1 1 d . . . . .
C95 C -0.1186(5) 0.1991(5) 1.0209(5) 0.099(3) Uani 1 1 d . . . . .
H95 H -0.077533 0.169874 1.028330 0.119 Uiso 1 1 calc R U . . .
C96 C -0.2034(6) 0.1884(5) 1.0547(6) 0.117(4) Uani 1 1 d . . . . .
H96 H -0.217042 0.151284 1.083992 0.141 Uiso 1 1 calc R U . . .
C97 C -0.2432(6) 0.2801(6) 1.0066(6) 0.121(4) Uani 1 1 d . . . . .
H97 H -0.285804 0.308993 1.001133 0.145 Uiso 1 1 calc R U . . .
C98 C -0.1598(5) 0.2954(5) 0.9706(5) 0.116(4) Uani 1 1 d . . . . .
H98 H -0.148178 0.333845 0.942990 0.139 Uiso 1 1 calc R U . . .
C99 C 0.7407(6) 0.2281(6) 0.5018(6) 0.128(4) Uani 1 1 d . . . . .
H99 H 0.785353 0.200059 0.504782 0.154 Uiso 1 1 calc R U . . .
C100 C 0.6590(5) 0.2068(5) 0.5349(5) 0.114(3) Uani 1 1 d . . . . .
H100 H 0.650496 0.165508 0.557329 0.137 Uiso 1 1 calc R U . . .
C101 C 0.5911(5) 0.2483(5) 0.5336(5) 0.095(3) Uani 1 1 d . . . . .
C102 C 0.6114(6) 0.3074(5) 0.4962(6) 0.118(4) Uani 1 1 d . . . . .
H102 H 0.568449 0.337447 0.493201 0.141 Uiso 1 1 calc R U . . .
C103 C 0.6947(6) 0.3221(5) 0.4634(7) 0.142(5) Uani 1 1 d . . . . .
H103 H 0.705354 0.361350 0.437043 0.170 Uiso 1 1 calc R U . . .
C104 C 0.5046(5) 0.2298(5) 0.5735(5) 0.093(3) Uani 1 1 d . . . . .
H104 H 0.497674 0.186845 0.592130 0.111 Uiso 1 1 calc R U . . .
C105 C 0.4362(5) 0.2692(4) 0.5849(4) 0.088(3) Uani 1 1 d . . . . .
H105 H 0.444268 0.311651 0.565128 0.106 Uiso 1 1 calc R U . . .
C106 C 0.3493(4) 0.2541(4) 0.6250(4) 0.075(2) Uani 1 1 d . . . . .
C107 C 0.3254(4) 0.1900(4) 0.6423(4) 0.081(2) Uani 1 1 d . . . . .
H107 H 0.366949 0.156347 0.627928 0.097 Uiso 1 1 calc R U . . .
C108 C 0.2440(5) 0.1729(4) 0.6793(4) 0.077(2) Uani 1 1 d . . . . .
C109 C 0.1810(4) 0.2240(4) 0.7021(4) 0.073(2) Uani 1 1 d . . . . .
C110 C 0.2062(4) 0.2878(4) 0.6846(4) 0.076(2) Uani 1 1 d . . . . .
H110 H 0.165214 0.321808 0.699589 0.092 Uiso 1 1 calc R U . . .
C111 C 0.2873(5) 0.3046(4) 0.6469(4) 0.081(2) Uani 1 1 d . . . . .
C112 C 0.3067(5) 0.3768(4) 0.6300(5) 0.114(3) Uani 1 1 d . . . . .
H11A H 0.352142 0.385549 0.643631 0.171 Uiso 1 1 calc R U . . .
H11B H 0.257294 0.403842 0.653051 0.171 Uiso 1 1 calc R U . . .
H11C H 0.322993 0.386591 0.582865 0.171 Uiso 1 1 calc R U . . .
C113 C 0.2233(5) 0.1011(4) 0.6939(5) 0.110(3) Uani 1 1 d . . . . .
H11D H 0.182354 0.092873 0.675281 0.164 Uiso 1 1 calc R U . . .
H11E H 0.200600 0.091225 0.741243 0.164 Uiso 1 1 calc R U . . .
H11F H 0.273878 0.073859 0.674431 0.164 Uiso 1 1 calc R U . . .
C114 C 0.0936(4) 0.2095(4) 0.7417(4) 0.082(2) Uani 1 1 d . . . . .
H114 H 0.084324 0.167247 0.761799 0.098 Uiso 1 1 calc R U . . .
C115 C 0.0269(5) 0.2500(4) 0.7519(4) 0.086(2) Uani 1 1 d . . . . .
H115 H 0.036516 0.293252 0.734875 0.103 Uiso 1 1 calc R U . . .
C116 C -0.0627(5) 0.2340(5) 0.7879(5) 0.089(3) Uani 1 1 d . . . . .
C117 C -0.0877(6) 0.1779(5) 0.8266(7) 0.129(4) Uani 1 1 d . . . . .
H117 H -0.047241 0.146167 0.831097 0.155 Uiso 1 1 calc R U . . .
C118 C -0.1719(6) 0.1677(6) 0.8592(7) 0.155(5) Uani 1 1 d . . . . .
H118 H -0.186094 0.129696 0.887064 0.186 Uiso 1 1 calc R U . . .
C119 C -0.2099(7) 0.2632(7) 0.8171(7) 0.136(4) Uani 1 1 d . . . . .
H119 H -0.252298 0.293277 0.813282 0.163 Uiso 1 1 calc R U . . .
C120 C -0.1255(6) 0.2797(6) 0.7838(5) 0.122(4) Uani 1 1 d . . . . .
H120 H -0.112429 0.320012 0.759895 0.147 Uiso 1 1 calc R U . . .
C121 C -0.0405(11) 0.5407(9) 0.2384(7) 0.184(4) Uani 1 1 d . U . . .
H121 H -0.030724 0.584432 0.239594 0.220 Uiso 1 1 calc R U . . .
C122 C 0.0177(8) 0.4933(7) 0.2426(6) 0.151(4) Uani 1 1 d . U . . .
H122 H 0.067061 0.505257 0.246418 0.181 Uiso 1 1 calc R U . . .
C123 C 0.0065(7) 0.4284(6) 0.2415(5) 0.121(3) Uani 1 1 d . U . . .
C124 C -0.0673(8) 0.4123(7) 0.2383(6) 0.158(4) Uani 1 1 d . U . . .
H124 H -0.077556 0.368505 0.238248 0.189 Uiso 1 1 calc R U . . .
C125 C -0.1318(11) 0.4650(9) 0.2348(7) 0.183(4) Uani 1 1 d . U . . .
H125 H -0.183861 0.455843 0.234036 0.219 Uiso 1 1 calc R U . . .
C126 C 0.0661(6) 0.3788(6) 0.2443(5) 0.117(3) Uani 1 1 d D U . . .
H126 H 0.044975 0.338730 0.243467 0.141 Uiso 1 1 calc R U . . .
C127 C 0.1346(6) 0.3684(6) 0.2474(5) 0.127(3) Uani 1 1 d D U . . .
H127 H 0.156651 0.408383 0.247260 0.152 Uiso 0.557(7) 1 calc R U P A 1
H12A H 0.162911 0.405062 0.247772 0.152 Uiso 0.443(7) 1 calc R U P A 2
C133 C 0.2620(8) 0.3230(4) 0.2717(9) 0.088(2) Uani 0.557(7) 1 d DG U P A 1
C128 C 0.1949(8) 0.3165(4) 0.2513(9) 0.089(2) Uani 0.557(7) 1 d DG U P A 1
C129 C 0.1805(7) 0.2555(5) 0.2359(8) 0.087(2) Uani 0.557(7) 1 d G U P A 1
H129 H 0.135571 0.251148 0.222289 0.104 Uiso 0.557(7) 1 calc R U P A 1
C130 C 0.2331(8) 0.2009(4) 0.2407(8) 0.087(2) Uani 0.557(7) 1 d DG U P A 1
C131 C 0.3002(7) 0.2074(4) 0.2611(8) 0.086(2) Uani 0.557(7) 1 d DG U P A 1
C132 C 0.3147(7) 0.2685(4) 0.2765(8) 0.087(2) Uani 0.557(7) 1 d DG U P A 1
H132 H 0.359570 0.272817 0.290112 0.104 Uiso 0.557(7) 1 calc R U P A 1
C13A C 0.2876(9) 0.3886(6) 0.2864(8) 0.094(4) Uani 0.557(7) 1 d D U P A 1
H13A H 0.311054 0.415054 0.245555 0.141 Uiso 0.557(7) 1 calc R U P A 1
H13B H 0.329117 0.379869 0.306850 0.141 Uiso 0.557(7) 1 calc R U P A 1
H13C H 0.238660 0.411657 0.316097 0.141 Uiso 0.557(7) 1 calc R U P A 1
C135 C 0.2131(10) 0.1335(5) 0.2242(8) 0.097(4) Uani 0.557(7) 1 d D U P A 1
H13D H 0.173313 0.140323 0.202061 0.146 Uiso 0.557(7) 1 calc R U P A 1
H13E H 0.189293 0.106589 0.264764 0.146 Uiso 0.557(7) 1 calc R U P A 1
H13F H 0.264274 0.111887 0.195703 0.146 Uiso 0.557(7) 1 calc R U P A 1
C136 C 0.3570(8) 0.1475(6) 0.2619(9) 0.081(3) Uani 0.443(7) 1 d D U P A 2
H136 H 0.323150 0.113122 0.265263 0.097 Uiso 0.443(7) 1 calc R U P A 2
C137 C 0.4309(6) 0.1334(5) 0.2597(5) 0.115(3) Uani 1 1 d D U . . .
H13G H 0.451261 0.174993 0.254745 0.139 Uiso 0.443(7) 1 calc R U P A 2
H137 H 0.395344 0.103668 0.255448 0.139 Uiso 0.557(7) 1 calc R U P A 1
C138 C 0.4988(8) 0.0947(7) 0.2602(6) 0.149(4) Uani 1 1 d . U . . .
C139 C 0.4896(9) 0.0287(8) 0.2563(6) 0.174(4) Uani 1 1 d . U . . .
H139 H 0.439815 0.016461 0.253540 0.209 Uiso 1 1 calc R U . . .
C140 C 0.5483(12) -0.0167(9) 0.2563(8) 0.209(5) Uani 1 1 d . U . . .
H140 H 0.538687 -0.060393 0.254622 0.250 Uiso 1 1 calc R U . . .
C141 C 0.6374(11) 0.0604(10) 0.2612(8) 0.203(5) Uani 1 1 d . U . . .
H141 H 0.689150 0.070236 0.262074 0.243 Uiso 1 1 calc R U . . .
C142 C 0.5718(9) 0.1115(8) 0.2625(6) 0.178(4) Uani 1 1 d . U . . .
H142 H 0.580391 0.155193 0.264953 0.214 Uiso 1 1 calc R U . . .
C144 C 0.3036(7) 0.3239(7) 0.4615(7) 0.145(5) Uani 1 1 d . . . . .
H144 H 0.275716 0.365252 0.467599 0.174 Uiso 1 1 calc R U . . .
C145 C 0.3906(6) 0.3211(7) 0.4255(6) 0.130(4) Uani 1 1 d . . . . .
H145 H 0.419104 0.359299 0.408271 0.156 Uiso 1 1 calc R U . . .
C146 C 0.4325(6) 0.2613(6) 0.4165(5) 0.108(3) Uani 1 1 d . . . . .
C147 C 0.3861(7) 0.2080(7) 0.4444(6) 0.137(4) Uani 1 1 d . . . . .
H147 H 0.412059 0.165840 0.441421 0.165 Uiso 1 1 calc R U . . .
C148 C 0.3004(8) 0.2177(9) 0.4772(7) 0.163(6) Uani 1 1 d . . . . .
H148 H 0.270114 0.180189 0.493612 0.196 Uiso 1 1 calc R U . . .
C149 C 0.5236(6) 0.2491(5) 0.3785(5) 0.105(3) Uani 1 1 d . . . . .
H149 H 0.549164 0.209802 0.389035 0.127 Uiso 1 1 calc R U . . .
C150 C 0.5697(5) 0.2869(5) 0.3331(5) 0.100(3) Uani 1 1 d . . . . .
H150 H 0.545167 0.327249 0.323979 0.120 Uiso 1 1 calc R U . . .
C151 C 0.6609(4) 0.2722(4) 0.2925(5) 0.081(2) Uani 1 1 d . . . . .
C152 C 0.6933(5) 0.2983(4) 0.2281(5) 0.081(2) Uani 1 1 d . . . . .
C153 C 0.7787(5) 0.2848(4) 0.1922(5) 0.090(3) Uani 1 1 d . . . . .
H153 H 0.801391 0.302830 0.148618 0.109 Uiso 1 1 calc R U . . .
C154 C 0.8314(4) 0.2464(4) 0.2176(4) 0.077(2) Uani 1 1 d . . . . .
C155 C 0.7986(5) 0.2207(4) 0.2817(5) 0.082(2) Uani 1 1 d . . . . .
C156 C 0.7139(5) 0.2348(5) 0.3183(5) 0.098(3) Uani 1 1 d . . . . .
H156 H 0.691804 0.218095 0.362417 0.118 Uiso 1 1 calc R U . . .
C157 C 0.8507(6) 0.1830(5) 0.3183(5) 0.126(4) Uani 1 1 d . . . . .
H15D H 0.891981 0.153863 0.288920 0.189 Uiso 1 1 calc R U . . .
H15E H 0.814228 0.158007 0.356210 0.189 Uiso 1 1 calc R U . . .
H15F H 0.878908 0.213360 0.332919 0.189 Uiso 1 1 calc R U . . .
C158 C 0.6407(6) 0.3352(5) 0.1895(5) 0.133(4) Uani 1 1 d . . . . .
H15G H 0.608633 0.304629 0.179185 0.199 Uiso 1 1 calc R U . . .
H15H H 0.678034 0.356123 0.148977 0.199 Uiso 1 1 calc R U . . .
H15I H 0.602888 0.367877 0.216469 0.199 Uiso 1 1 calc R U . . .
C159 C 0.9224(5) 0.2322(5) 0.1768(5) 0.095(3) Uani 1 1 d . . . . .
H159 H 0.947059 0.192195 0.186473 0.114 Uiso 1 1 calc R U . . .
C160 C 0.9690(6) 0.2692(5) 0.1303(5) 0.101(3) Uani 1 1 d . . . . .
H160 H 0.944371 0.308473 0.118740 0.122 Uiso 1 1 calc R U . . .
C161 C 1.0612(5) 0.2545(5) 0.0925(5) 0.091(3) Uani 1 1 d . . . . .
C162 C 1.1108(6) 0.3062(5) 0.0644(5) 0.113(3) Uani 1 1 d . . . . .
H162 H 1.087080 0.349027 0.067667 0.136 Uiso 1 1 calc R U . . .
C163 C 1.1969(7) 0.2942(6) 0.0310(6) 0.127(4) Uani 1 1 d . . . . .
H163 H 1.229449 0.330242 0.012609 0.152 Uiso 1 1 calc R U . . .
C164 C 1.1875(7) 0.1865(6) 0.0505(6) 0.124(4) Uani 1 1 d . . . . .
H164 H 1.212932 0.144190 0.046086 0.149 Uiso 1 1 calc R U . . .
C165 C 1.1002(5) 0.1939(5) 0.0856(5) 0.108(3) Uani 1 1 d . . . . .
H165 H 1.069167 0.157173 0.104135 0.129 Uiso 1 1 calc R U . . .
Cd1 Cd 0.03401(2) 0.01171(2) 0.40034(2) 0.03543(12) Uani 1 1 d . . . . .
Cd2 Cd 0.46454(2) 0.50611(2) 0.09787(2) 0.03274(12) Uani 1 1 d . . . . .
N1 N 0.4542(3) 0.3957(2) 0.0993(2) 0.0409(11) Uani 1 1 d . . . . .
N2 N 0.4908(3) 0.6147(2) 0.0836(2) 0.0416(11) Uani 1 1 d . . . . .
N3 N 0.0087(3) 0.9037(2) 0.4057(2) 0.0430(12) Uani 1 1 d . . . . .
N4 N 0.0400(3) 0.1213(2) 0.4105(2) 0.0448(12) Uani 1 1 d . . . . .
N5 N 0.6194(10) -0.0026(8) 0.2585(7) 0.210(5) Uani 1 1 d . U . . .
N6 N -0.1099(9) 0.5263(8) 0.2327(6) 0.181(4) Uani 1 1 d . U . . .
N7 N 1.2355(5) 0.2362(6) 0.0234(5) 0.120(3) Uani 1 1 d . . . . .
N8 N 0.2578(6) 0.2728(8) 0.4874(6) 0.159(5) Uani 1 1 d . . . . .
N9 N 0.7600(5) 0.2850(5) 0.4665(6) 0.147(4) Uani 1 1 d . . . . .
N10 N -0.2332(5) 0.2071(6) 0.8538(6) 0.147(4) Uani 1 1 d . . . . .
N11 N -0.2663(4) 0.2276(5) 1.0481(5) 0.119(3) Uani 1 1 d . . . . .
N12 N 0.7331(6) 0.2678(7) 0.6623(7) 0.169(5) Uani 1 1 d . . . . .
O1 O 0.3287(2) 0.52542(19) 0.0988(2) 0.0480(10) Uani 1 1 d . . . . .
O2 O 0.4096(2) 0.51196(18) -0.0053(2) 0.0465(10) Uani 1 1 d . . . . .
O3 O 0.5443(3) 0.4890(2) 0.1696(2) 0.0544(11) Uani 1 1 d . . . . .
O4 O 0.4082(3) 0.5154(2) 0.2158(2) 0.0646(12) Uani 1 1 d . . . . .
O5 O 0.0899(3) 0.0092(2) 0.2810(2) 0.0647(12) Uani 1 1 d . . . . .
O6 O -0.0466(3) 0.0332(2) 0.3289(2) 0.0583(11) Uani 1 1 d . . . . .
O7 O 0.1688(2) -0.00561(19) 0.3999(2) 0.0498(10) Uani 1 1 d . . . . .
O8 O 0.0920(2) -0.02061(19) 0.5049(2) 0.0521(11) Uani 1 1 d . . . . .
O10 O 0.2286(5) 0.5525(6) 0.2292(4) 0.097(4) Uani 0.5 1 d . . P . .
H10A H 0.260139 0.519428 0.211788 0.145 Uiso 0.5 1 d R U P . .
H10B H 0.260469 0.575268 0.239618 0.145 Uiso 0.5 1 d R U P . .
O9 O 0.2717(6) 0.9754(8) 0.2695(5) 0.132(6) Uani 0.5 1 d D . P . .
H9A H 0.251533 0.971104 0.311810 0.197 Uiso 0.5 1 d R U P . .
H9B H 0.236403 0.966434 0.249590 0.197 Uiso 0.5 1 d DR U P . .
C13B C 0.1335(10) 0.1808(8) 0.2316(10) 0.103(4) Uani 0.443(7) 1 d D U P A 2
H13H H 0.161167 0.138224 0.234039 0.155 Uiso 0.443(7) 1 calc R U P A 2
H13I H 0.130786 0.189807 0.188111 0.155 Uiso 0.443(7) 1 calc R U P A 2
H13J H 0.077189 0.181604 0.264589 0.155 Uiso 0.443(7) 1 calc R U P A 2
C134 C 0.1839(9) 0.2336(5) 0.2447(11) 0.087(2) Uani 0.443(7) 1 d DG U P A 2
C1F C 0.2521(9) 0.1932(4) 0.2488(11) 0.087(2) Uani 0.443(7) 1 d DG U P A 2
H1F H 0.253618 0.148299 0.244616 0.104 Uiso 0.443(7) 1 calc R U P A 2
C1E C 0.3179(8) 0.2200(5) 0.2591(11) 0.089(2) Uani 0.443(7) 1 d DG U P A 2
C1C C 0.3156(9) 0.2871(5) 0.2654(11) 0.090(2) Uani 0.443(7) 1 d DG U P A 2
C1B C 0.2474(10) 0.3275(4) 0.2613(11) 0.090(2) Uani 0.443(7) 1 d DG U P A 2
H1B H 0.245838 0.372402 0.265514 0.109 Uiso 0.443(7) 1 calc R U P A 2
C1A C 0.1815(9) 0.3007(5) 0.2510(12) 0.091(2) Uani 0.443(7) 1 d DG U P A 2
C1D C 0.3655(10) 0.3410(8) 0.2778(10) 0.103(4) Uani 0.443(7) 1 d D U P A 2
H1DA H 0.373191 0.330401 0.319393 0.154 Uiso 0.443(7) 1 calc R U P A 2
H1DB H 0.334412 0.382705 0.279360 0.154 Uiso 0.443(7) 1 calc R U P A 2
H1DC H 0.419730 0.343301 0.242293 0.154 Uiso 0.443(7) 1 calc R U P A 2
C143 C 0.3912(7) 0.1837(5) 0.2616(8) 0.098(3) Uani 0.557(7) 1 d D U P A 1
H143 H 0.420856 0.218724 0.264118 0.118 Uiso 0.557(7) 1 calc R U P A 1


_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
C1 N1 1.332(6) . ?
C1 C2 1.378(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.367(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(8) . ?
C3 C6 1.456(8) . ?
C4 C5 1.370(8) . ?
C4 H4 0.9300 . ?
C5 N1 1.319(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.314(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.478(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(8) . ?
C8 C13 1.395(9) . ?
C9 C10 1.375(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.407(9) . ?
C10 C15 1.489(9) . ?
C11 C12 1.367(8) . ?
C11 C16 1.478(8) . ?
C12 C13 1.394(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.521(9) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.295(9) 1_545 ?
C16 H16 0.9300 . ?
C17 C18 1.480(8) . ?
C17 H17 0.9300 . ?
C18 C22 1.365(8) . ?
C18 C19 1.397(8) . ?
C19 C20 1.363(8) . ?
C19 H19 0.9300 . ?
C20 N2 1.341(7) . ?
C20 H20 0.9300 . ?
C21 N2 1.315(6) . ?
C21 C22 1.372(8) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 O2 1.245(6) . ?
C23 O1 1.255(6) . ?
C23 C24 1.506(6) . ?
C24 C29 1.376(8) . ?
C24 C25 1.380(8) . ?
C25 C26 1.381(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.381(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.392(8) . ?
C27 C30 1.473(7) . ?
C28 C29 1.377(7) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C30 1.290(12) 2_565 ?
C30 H30 0.9300 . ?
C31 C31 1.219(9) 2_666 ?
C31 C32 1.495(11) . ?
C31 H31 0.9300 . ?
C32 C37 1.358(13) . ?
C32 C33 1.374(12) . ?
C33 C34 1.415(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.364(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.382(9) . ?
C35 C38 1.508(8) . ?
C36 C37 1.384(10) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 O3 1.255(7) . ?
C38 O4 1.256(7) . ?
C39 N4 1.335(7) . ?
C39 C40 1.370(8) . ?
C39 H39 0.9300 . ?
C40 C41 1.372(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.371(8) . ?
C41 C44 1.468(8) . ?
C42 C43 1.389(8) . ?
C42 H42 0.9300 . ?
C43 N4 1.317(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.330(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.465(8) . ?
C45 H45 0.9300 . ?
C46 C51 1.391(8) . ?
C46 C47 1.413(9) . ?
C47 C48 1.391(8) . ?
C47 C60 1.502(8) . ?
C48 C49 1.393(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.397(9) . ?
C49 C52 1.468(8) . ?
C50 C51 1.378(8) . ?
C50 C59 1.506(8) . ?
C51 H51 0.9300 . ?
C52 C53 1.308(9) . ?
C52 H52 0.9300 . ?
C53 C54 1.470(8) . ?
C53 H53 0.9300 . ?
C54 C58 1.379(8) . ?
C54 C55 1.390(8) . ?
C55 C56 1.362(8) . ?
C55 H55 0.9300 . ?
C56 N3 1.331(6) . ?
C56 H56 0.9300 . ?
C57 N3 1.312(7) . ?
C57 C58 1.358(8) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 O8 1.233(6) . ?
C61 O7 1.242(6) . ?
C61 C62 1.513(6) . ?
C62 C63 1.355(8) . ?
C62 C67 1.377(8) . ?
C63 C64 1.405(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.371(9) . ?
C64 H64 0.9300 . ?
C65 C66 1.372(10) . ?
C65 C68 1.483(8) . ?
C66 C67 1.387(8) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 C68 1.319(14) 2_656 ?
C68 H68 0.9300 . ?
C69 C69 1.306(15) 2 ?
C69 C70 1.487(9) . ?
C69 H69 0.9300 . ?
C70 C71 1.356(10) . ?
C70 C75 1.409(10) . ?
C71 C72 1.379(9) . ?
C71 H71 0.9300 . ?
C72 C73 1.381(8) . ?
C72 H72 0.9300 . ?
C73 C74 1.361(9) . ?
C73 C76 1.504(8) . ?
C74 C75 1.403(9) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C76 O5 1.248(7) . ?
C76 O6 1.249(7) . ?
C77 N12 1.304(15) . ?
C77 C78 1.430(14) . ?
C77 H77 0.9300 . ?
C78 C79 1.359(12) . ?
C78 H78 0.9300 . ?
C79 C80 1.361(13) . ?
C79 C82 1.459(10) . ?
C80 C81 1.377(13) . ?
C80 H80 0.9300 . ?
C81 N12 1.287(15) . ?
C81 H81 0.9300 . ?
C82 C83 1.300(10) . ?
C82 H82 0.9300 . ?
C83 C84 1.473(9) . ?
C83 H83 0.9300 . ?
C84 C85 1.391(10) . ?
C84 C89 1.406(10) . ?
C85 C86 1.369(10) . ?
C85 H85 0.9300 . ?
C86 C87 1.412(10) . ?
C86 C91 1.523(10) . ?
C87 C88 1.387(10) . ?
C87 C92 1.468(10) . ?
C88 C89 1.364(9) . ?
C88 H88 0.9300 . ?
C89 C90 1.509(10) . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 C93 1.306(10) . ?
C92 H92 0.9300 . ?
C93 C94 1.456(10) . ?
C93 H93 0.9300 . ?
C94 C98 1.377(11) . ?
C94 C95 1.389(11) . ?
C95 C96 1.383(11) . ?
C95 H95 0.9300 . ?
C96 N11 1.324(11) . ?
C96 H96 0.9300 . ?
C97 N11 1.323(12) . ?
C97 C98 1.392(12) . ?
C97 H97 0.9300 . ?
C98 H98 0.9300 . ?
C99 N9 1.326(13) . ?
C99 C100 1.398(12) . ?
C99 H99 0.9300 . ?
C100 C101 1.381(11) . ?
C100 H100 0.9300 . ?
C101 C102 1.387(12) . ?
C101 C104 1.469(11) . ?
C102 C103 1.378(12) . ?
C102 H102 0.9300 . ?
C103 N9 1.312(12) . ?
C103 H103 0.9300 . ?
C104 C105 1.314(10) . ?
C104 H104 0.9300 . ?
C105 C106 1.456(10) . ?
C105 H105 0.9300 . ?
C106 C107 1.384(10) . ?
C106 C111 1.392(10) . ?
C107 C108 1.378(10) . ?
C107 H107 0.9300 . ?
C108 C109 1.412(10) . ?
C108 C113 1.519(10) . ?
C109 C110 1.387(10) . ?
C109 C114 1.458(10) . ?
C110 C111 1.375(10) . ?
C110 H110 0.9300 . ?
C111 C112 1.526(11) . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?
C113 H11D 0.9600 . ?
C113 H11E 0.9600 . ?
C113 H11F 0.9600 . ?
C114 C115 1.308(10) . ?
C114 H114 0.9300 . ?
C115 C116 1.485(11) . ?
C115 H115 0.9300 . ?
C116 C117 1.357(12) . ?
C116 C120 1.380(12) . ?
C117 C118 1.370(12) . ?
C117 H117 0.9300 . ?
C118 N10 1.295(13) . ?
C118 H118 0.9300 . ?
C119 N10 1.335(13) . ?
C119 C120 1.405(13) . ?
C119 H119 0.9300 . ?
C120 H120 0.9300 . ?
C121 N6 1.296(19) . ?
C121 C122 1.346(16) . ?
C121 H121 0.9300 . ?
C122 C123 1.365(16) . ?
C122 H122 0.9300 . ?
C123 C124 1.357(16) . ?
C123 C126 1.385(12) . ?
C124 C125 1.487(17) . ?
C124 H124 0.9300 . ?
C125 N6 1.334(19) . ?
C125 H125 0.9300 . ?
C126 C127 1.193(7) . ?
C126 H126 0.9300 . ?
C127 C128 1.430(11) . ?
C127 C1A 1.548(12) . ?
C127 H127 0.9300 . ?
C127 H12A 0.9300 . ?
C133 C128 1.3900 . ?
C133 C132 1.3900 . ?
C133 C13A 1.545(8) . ?
C128 C129 1.3900 . ?
C129 C130 1.3900 . ?
C129 H129 0.9300 . ?
C130 C131 1.3900 . ?
C130 C135 1.557(8) . ?
C131 C132 1.3900 . ?
C131 C143 1.588(8) . ?
C132 H132 0.9300 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C135 H13D 0.9600 . ?
C135 H13E 0.9600 . ?
C135 H13F 0.9600 . ?
C136 C137 1.250(6) . ?
C136 C1E 1.578(8) . ?
C136 H136 0.9300 . ?
C137 C143 1.176(6) . ?
C137 C138 1.346(11) . ?
C137 H13G 0.9300 . ?
C137 H137 0.9300 . ?
C138 C142 1.340(18) . ?
C138 C139 1.388(19) . ?
C139 C140 1.304(16) . ?
C139 H139 0.9300 . ?
C140 N5 1.29(2) . ?
C140 H140 0.9300 . ?
C141 N5 1.36(2) . ?
C141 C142 1.456(17) . ?
C141 H141 0.9300 . ?
C142 H142 0.9300 . ?
C144 N8 1.314(16) . ?
C144 C145 1.395(13) . ?
C144 H144 0.9300 . ?
C145 C146 1.354(14) . ?
C145 H145 0.9300 . ?
C146 C147 1.363(14) . ?
C146 C149 1.475(12) . ?
C147 C148 1.373(14) . ?
C147 H147 0.9300 . ?
C148 N8 1.278(18) . ?
C148 H148 0.9300 . ?
C149 C150 1.255(11) . ?
C149 H149 0.9300 . ?
C150 C151 1.495(11) . ?
C150 H150 0.9300 . ?
C151 C152 1.368(11) . ?
C151 C156 1.373(10) . ?
C152 C153 1.388(10) . ?
C152 C158 1.545(11) . ?
C153 C154 1.374(10) . ?
C153 H153 0.9300 . ?
C154 C155 1.362(10) . ?
C154 C159 1.490(11) . ?
C155 C156 1.384(10) . ?
C155 C157 1.515(10) . ?
C156 H156 0.9300 . ?
C157 H15D 0.9600 . ?
C157 H15E 0.9600 . ?
C157 H15F 0.9600 . ?
C158 H15G 0.9600 . ?
C158 H15H 0.9600 . ?
C158 H15I 0.9600 . ?
C159 C160 1.259(11) . ?
C159 H159 0.9300 . ?
C160 C161 1.497(11) . ?
C160 H160 0.9300 . ?
C161 C165 1.348(12) . ?
C161 C162 1.364(12) . ?
C162 C163 1.386(13) . ?
C162 H162 0.9300 . ?
C163 N7 1.298(13) . ?
C163 H163 0.9300 . ?
C164 N7 1.316(12) . ?
C164 C165 1.399(12) . ?
C164 H164 0.9300 . ?
C165 H165 0.9300 . ?
Cd1 N3 2.275(4) 1_545 ?
Cd1 O7 2.290(3) . ?
Cd1 N4 2.291(4) . ?
Cd1 O8 2.364(4) 2_556 ?
Cd1 O5 2.405(4) . ?
Cd1 O6 2.412(4) . ?
Cd1 O8 2.794(4) . ?
Cd2 N2 2.277(4) . ?
Cd2 N1 2.280(4) . ?
Cd2 O1 2.307(3) . ?
Cd2 O2 2.360(4) 2_665 ?
Cd2 O4 2.391(4) . ?
Cd2 O3 2.401(4) . ?
Cd2 O2 2.715(4) . ?
O10 H10A 0.8496 . ?
O10 H10B 0.8500 . ?
O9 H9A 0.8504 . ?
O9 H9B 0.8985 . ?
C13B C134 1.547(8) . ?
C13B H13H 0.9600 . ?
C13B H13I 0.9600 . ?
C13B H13J 0.9600 . ?
C134 C1F 1.3900 . ?
C134 C1A 1.3900 . ?
C1F C1E 1.3900 . ?
C1F H1F 0.9300 . ?
C1E C1C 1.3900 . ?
C1C C1B 1.3900 . ?
C1C C1D 1.552(8) . ?
C1B C1A 1.3900 . ?
C1B H1B 0.9300 . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
C143 H143 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 122.7(6) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 121.4(5) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 115.6(5) . . ?
C2 C3 C6 120.8(5) . . ?
C4 C3 C6 123.6(6) . . ?
C5 C4 C3 119.5(6) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 125.0(5) . . ?
N1 C5 H5 117.5 . . ?
C4 C5 H5 117.5 . . ?
C7 C6 C3 127.5(6) . . ?
C7 C6 H6 116.2 . . ?
C3 C6 H6 116.2 . . ?
C6 C7 C8 126.2(6) . . ?
C6 C7 H7 116.9 . . ?
C8 C7 H7 116.9 . . ?
C9 C8 C13 118.1(6) . . ?
C9 C8 C7 120.1(6) . . ?
C13 C8 C7 121.8(6) . . ?
C10 C9 C8 124.2(7) . . ?
C10 C9 H9 117.9 . . ?
C8 C9 H9 117.9 . . ?
C9 C10 C11 117.5(6) . . ?
C9 C10 C15 119.1(7) . . ?
C11 C10 C15 123.3(6) . . ?
C12 C11 C10 118.5(6) . . ?
C12 C11 C16 123.5(6) . . ?
C10 C11 C16 118.0(6) . . ?
C11 C12 C13 123.8(7) . . ?
C11 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C8 C13 C12 117.8(6) . . ?
C8 C13 C14 122.5(6) . . ?
C12 C13 C14 119.7(7) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C11 127.7(7) 1_545 . ?
C17 C16 H16 116.1 1_545 . ?
C11 C16 H16 116.1 . . ?
C16 C17 C18 125.3(6) 1_565 . ?
C16 C17 H17 117.3 1_565 . ?
C18 C17 H17 117.3 . . ?
C22 C18 C19 116.4(5) . . ?
C22 C18 C17 120.9(5) . . ?
C19 C18 C17 122.7(6) . . ?
C20 C19 C18 119.7(6) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
N2 C20 C19 123.3(5) . . ?
N2 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
N2 C21 C22 124.1(5) . . ?
N2 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C18 C22 C21 120.0(5) . . ?
C18 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
O2 C23 O1 122.5(4) . . ?
O2 C23 C24 119.8(5) . . ?
O1 C23 C24 117.7(5) . . ?
C29 C24 C25 119.7(5) . . ?
C29 C24 C23 120.9(5) . . ?
C25 C24 C23 119.4(5) . . ?
C24 C25 C26 119.6(6) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 122.1(6) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 116.9(5) . . ?
C26 C27 C30 122.5(6) . . ?
C28 C27 C30 120.7(6) . . ?
C29 C28 C27 121.9(6) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C24 C29 C28 119.8(5) . . ?
C24 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C30 C30 C27 126.7(9) 2_565 . ?
C30 C30 H30 116.7 2_565 . ?
C27 C30 H30 116.7 . . ?
C31 C31 C32 127.9(15) 2_666 . ?
C31 C31 H31 116.1 2_666 . ?
C32 C31 H31 116.1 . . ?
C37 C32 C33 119.6(8) . . ?
C37 C32 C31 114.6(9) . . ?
C33 C32 C31 125.8(10) . . ?
C32 C33 C34 120.6(9) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 119.3(8) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 119.2(6) . . ?
C34 C35 C38 121.1(6) . . ?
C36 C35 C38 119.6(6) . . ?
C35 C36 C37 121.2(8) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C32 C37 C36 120.1(9) . . ?
C32 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
O3 C38 O4 122.0(5) . . ?
O3 C38 C35 119.5(5) . . ?
N4 C39 C40 124.3(5) . . ?
N4 C39 H39 117.9 . . ?
C40 C39 H39 117.9 . . ?
C39 C40 C41 120.0(6) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 116.1(5) . . ?
C42 C41 C44 120.4(5) . . ?
C40 C41 C44 123.5(6) . . ?
C41 C42 C43 120.6(5) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
N4 C43 C42 123.2(5) . . ?
N4 C43 H43 118.4 . . ?
C42 C43 H43 118.4 . . ?
C45 C44 C41 126.8(6) . . ?
C45 C44 H44 116.6 . . ?
C41 C44 H44 116.6 . . ?
C44 C45 C46 124.7(6) . . ?
C44 C45 H45 117.7 . . ?
C46 C45 H45 117.7 . . ?
C51 C46 C47 117.2(5) . . ?
C51 C46 C45 121.2(6) . . ?
C47 C46 C45 121.6(6) . . ?
C48 C47 C46 118.1(6) . . ?
C48 C47 C60 120.5(6) . . ?
C46 C47 C60 121.4(5) . . ?
C47 C48 C49 123.4(6) . . ?
C47 C48 H48 118.3 . . ?
C49 C48 H48 118.3 . . ?
C48 C49 C50 118.6(6) . . ?
C48 C49 C52 121.1(6) . . ?
C50 C49 C52 120.3(6) . . ?
C51 C50 C49 117.8(6) . . ?
C51 C50 C59 120.1(6) . . ?
C49 C50 C59 122.1(6) . . ?
C50 C51 C46 124.9(6) . . ?
C50 C51 H51 117.6 . . ?
C46 C51 H51 117.6 . . ?
C53 C52 C49 129.5(6) . . ?
C53 C52 H52 115.2 . . ?
C49 C52 H52 115.2 . . ?
C52 C53 C54 124.1(6) . . ?
C52 C53 H53 118.0 . . ?
C54 C53 H53 118.0 . . ?
C58 C54 C55 115.8(5) . . ?
C58 C54 C53 124.5(6) . . ?
C55 C54 C53 119.7(5) . . ?
C56 C55 C54 120.0(5) . . ?
C56 C55 H55 120.0 . . ?
C54 C55 H55 120.0 . . ?
N3 C56 C55 123.8(5) . . ?
N3 C56 H56 118.1 . . ?
C55 C56 H56 118.1 . . ?
N3 C57 C58 125.2(5) . . ?
N3 C57 H57 117.4 . . ?
C58 C57 H57 117.4 . . ?
C57 C58 C54 119.6(6) . . ?
C57 C58 H58 120.2 . . ?
C54 C58 H58 120.2 . . ?
C50 C59 H59A 109.5 . . ?
C50 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C50 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C47 C60 H60A 109.5 . . ?
C47 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C47 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O8 C61 O7 122.4(4) . . ?
O8 C61 C62 119.5(5) . . ?
O7 C61 C62 118.0(5) . . ?
C63 C62 C67 119.9(5) . . ?
C63 C62 C61 121.0(5) . . ?
C67 C62 C61 119.2(5) . . ?
C62 C63 C64 119.9(6) . . ?
C62 C63 H63 120.1 . . ?
C64 C63 H63 120.1 . . ?
C65 C64 C63 120.6(6) . . ?
C65 C64 H64 119.7 . . ?
C63 C64 H64 119.7 . . ?
C64 C65 C66 118.8(6) . . ?
C64 C65 C68 119.1(7) . . ?
C66 C65 C68 122.1(7) . . ?
C65 C66 C67 120.7(6) . . ?
C65 C66 H66 119.6 . . ?
C67 C66 H66 119.6 . . ?
C62 C67 C66 120.1(7) . . ?
C62 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C68 C65 125.8(10) 2_656 . ?
C68 C68 H68 117.1 2_656 . ?
C65 C68 H68 117.1 . . ?
C69 C69 C70 126.4(10) 2 . ?
C69 C69 H69 116.8 2 . ?
C70 C69 H69 116.8 . . ?
C71 C70 C75 117.8(6) . . ?
C71 C70 C69 118.4(7) . . ?
C75 C70 C69 123.7(8) . . ?
C70 C71 C72 121.3(7) . . ?
C70 C71 H71 119.3 . . ?
C72 C71 H71 119.3 . . ?
C71 C72 C73 121.5(7) . . ?
C71 C72 H72 119.3 . . ?
C73 C72 H72 119.3 . . ?
C74 C73 C72 118.6(6) . . ?
C74 C73 C76 120.0(6) . . ?
C72 C73 C76 121.3(6) . . ?
C73 C74 C75 120.4(6) . . ?
C73 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C74 C75 C70 120.4(7) . . ?
C74 C75 H75 119.8 . . ?
C70 C75 H75 119.8 . . ?
O5 C76 O6 123.5(6) . . ?
O5 C76 C73 118.1(6) . . ?
O6 C76 C73 118.4(6) . . ?
N12 C77 C78 123.2(13) . . ?
N12 C77 H77 118.4 . . ?
C78 C77 H77 118.4 . . ?
C79 C78 C77 119.9(12) . . ?
C79 C78 H78 120.0 . . ?
C77 C78 H78 120.0 . . ?
C78 C79 C80 114.6(10) . . ?
C78 C79 C82 120.5(10) . . ?
C80 C79 C82 124.9(9) . . ?
C79 C80 C81 121.7(12) . . ?
C79 C80 H80 119.1 . . ?
C81 C80 H80 119.1 . . ?
N12 C81 C80 124.5(14) . . ?
N12 C81 H81 117.8 . . ?
C80 C81 H81 117.8 . . ?
C83 C82 C79 126.8(9) . . ?
C83 C82 H82 116.6 . . ?
C79 C82 H82 116.6 . . ?
C82 C83 C84 128.8(8) . . ?
C82 C83 H83 115.6 . . ?
C84 C83 H83 115.6 . . ?
C85 C84 C89 119.2(7) . . ?
C85 C84 C83 120.4(7) . . ?
C89 C84 C83 120.3(7) . . ?
C86 C85 C84 123.1(7) . . ?
C86 C85 H85 118.4 . . ?
C84 C85 H85 118.4 . . ?
C85 C86 C87 118.1(7) . . ?
C85 C86 C91 120.1(7) . . ?
C87 C86 C91 121.8(7) . . ?
C88 C87 C86 117.8(7) . . ?
C88 C87 C92 121.9(7) . . ?
C86 C87 C92 120.3(7) . . ?
C89 C88 C87 124.8(7) . . ?
C89 C88 H88 117.6 . . ?
C87 C88 H88 117.6 . . ?
C88 C89 C84 117.0(7) . . ?
C88 C89 C90 120.3(7) . . ?
C84 C89 C90 122.8(7) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C86 C91 H91A 109.5 . . ?
C86 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C86 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C93 C92 C87 128.0(8) . . ?
C93 C92 H92 116.0 . . ?
C87 C92 H92 116.0 . . ?
C92 C93 C94 126.2(8) . . ?
C92 C93 H93 116.9 . . ?
C94 C93 H93 116.9 . . ?
C98 C94 C95 115.8(8) . . ?
C98 C94 C93 120.6(9) . . ?
C95 C94 C93 123.6(8) . . ?
C96 C95 C94 120.2(9) . . ?
C96 C95 H95 119.9 . . ?
C94 C95 H95 119.9 . . ?
N11 C96 C95 124.3(10) . . ?
N11 C96 H96 117.9 . . ?
C95 C96 H96 117.9 . . ?
N11 C97 C98 124.8(9) . . ?
N11 C97 H97 117.6 . . ?
C98 C97 H97 117.6 . . ?
C94 C98 C97 119.6(10) . . ?
C94 C98 H98 120.2 . . ?
C97 C98 H98 120.2 . . ?
N9 C99 C100 125.6(10) . . ?
N9 C99 H99 117.2 . . ?
C100 C99 H99 117.2 . . ?
C101 C100 C99 118.7(10) . . ?
C101 C100 H100 120.6 . . ?
C99 C100 H100 120.6 . . ?
C100 C101 C102 115.6(8) . . ?
C100 C101 C104 119.6(10) . . ?
C102 C101 C104 124.7(8) . . ?
C103 C102 C101 120.6(9) . . ?
C103 C102 H102 119.7 . . ?
C101 C102 H102 119.7 . . ?
N9 C103 C102 124.9(11) . . ?
N9 C103 H103 117.6 . . ?
C102 C103 H103 117.6 . . ?
C105 C104 C101 125.0(9) . . ?
C105 C104 H104 117.5 . . ?
C101 C104 H104 117.5 . . ?
C104 C105 C106 127.5(9) . . ?
C104 C105 H105 116.3 . . ?
C106 C105 H105 116.3 . . ?
C107 C106 C111 117.9(7) . . ?
C107 C106 C105 121.9(7) . . ?
C111 C106 C105 120.2(8) . . ?
C108 C107 C106 124.3(7) . . ?
C108 C107 H107 117.8 . . ?
C106 C107 H107 117.8 . . ?
C107 C108 C109 118.0(7) . . ?
C107 C108 C113 120.5(7) . . ?
C109 C108 C113 121.6(7) . . ?
C110 C109 C108 116.9(7) . . ?
C110 C109 C114 122.1(7) . . ?
C108 C109 C114 121.0(7) . . ?
C111 C110 C109 124.8(7) . . ?
C111 C110 H110 117.6 . . ?
C109 C110 H110 117.6 . . ?
C110 C111 C106 118.0(7) . . ?
C110 C111 C112 119.8(7) . . ?
C106 C111 C112 122.1(7) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C108 C113 H11D 109.5 . . ?
C108 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C108 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C115 C114 C109 126.5(8) . . ?
C115 C114 H114 116.7 . . ?
C109 C114 H114 116.7 . . ?
C114 C115 C116 126.5(9) . . ?
C114 C115 H115 116.7 . . ?
C116 C115 H115 116.7 . . ?
C117 C116 C120 117.1(9) . . ?
C117 C116 C115 124.5(8) . . ?
C120 C116 C115 118.4(10) . . ?
C116 C117 C118 120.6(10) . . ?
C116 C117 H117 119.7 . . ?
C118 C117 H117 119.7 . . ?
N10 C118 C117 124.7(12) . . ?
N10 C118 H118 117.6 . . ?
C117 C118 H118 117.6 . . ?
N10 C119 C120 124.3(11) . . ?
N10 C119 H119 117.8 . . ?
C120 C119 H119 117.8 . . ?
C116 C120 C119 117.6(11) . . ?
C116 C120 H120 121.2 . . ?
C119 C120 H120 121.2 . . ?
N6 C121 C122 121.1(19) . . ?
N6 C121 H121 119.5 . . ?
C122 C121 H121 119.5 . . ?
C121 C122 C123 121.9(16) . . ?
C121 C122 H122 119.0 . . ?
C123 C122 H122 119.0 . . ?
C124 C123 C122 117.7(11) . . ?
C124 C123 C126 119.2(13) . . ?
C122 C123 C126 123.1(13) . . ?
C123 C124 C125 119.8(15) . . ?
C123 C124 H124 120.1 . . ?
C125 C124 H124 120.1 . . ?
N6 C125 C124 115.5(17) . . ?
N6 C125 H125 122.3 . . ?
C124 C125 H125 122.3 . . ?
C127 C126 C123 143.3(14) . . ?
C127 C126 H126 108.3 . . ?
C123 C126 H126 108.3 . . ?
C126 C127 C128 142.6(13) . . ?
C126 C127 C1A 127.2(12) . . ?
C126 C127 H127 108.7 . . ?
C128 C127 H127 108.7 . . ?
C126 C127 H12A 116.4 . . ?
C1A C127 H12A 116.4 . . ?
C128 C133 C132 120.0 . . ?
C128 C133 C13A 124.9(9) . . ?
C132 C133 C13A 115.0(9) . . ?
C129 C128 C133 120.0 . . ?
C129 C128 C127 115.1(9) . . ?
C133 C128 C127 124.9(9) . . ?
C128 C129 C130 120.0 . . ?
C128 C129 H129 120.0 . . ?
C130 C129 H129 120.0 . . ?
C131 C130 C129 120.0 . . ?
C131 C130 C135 122.0(9) . . ?
C129 C130 C135 118.0(9) . . ?
C130 C131 C132 120.0 . . ?
C130 C131 C143 150.6(7) . . ?
C132 C131 C143 86.8(5) . . ?
C131 C132 C133 120.0 . . ?
C131 C132 H132 120.0 . . ?
C133 C132 H132 120.0 . . ?
C133 C13A H13A 109.5 . . ?
C133 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C133 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C130 C135 H13D 109.5 . . ?
C130 C135 H13E 109.5 . . ?
H13D C135 H13E 109.5 . . ?
C130 C135 H13F 109.5 . . ?
H13D C135 H13F 109.5 . . ?
H13E C135 H13F 109.5 . . ?
C137 C136 C1E 123.9(11) . . ?
C137 C136 H136 118.1 . . ?
C1E C136 H136 118.1 . . ?
C143 C137 C138 154.7(15) . . ?
C136 C137 C138 157.3(14) . . ?
C136 C137 H13G 101.3 . . ?
C138 C137 H13G 101.3 . . ?
C143 C137 H137 102.6 . . ?
C138 C137 H137 102.6 . . ?
C142 C138 C137 129.1(15) . . ?
C142 C138 C139 117.9(11) . . ?
C137 C138 C139 113.0(14) . . ?
C140 C139 C138 122.3(18) . . ?
C140 C139 H139 118.8 . . ?
C138 C139 H139 118.8 . . ?
N5 C140 C139 122(2) . . ?
N5 C140 H140 119.2 . . ?
C139 C140 H140 119.2 . . ?
N5 C141 C142 116.8(17) . . ?
N5 C141 H141 121.6 . . ?
C142 C141 H141 121.6 . . ?
C138 C142 C141 119.2(16) . . ?
C138 C142 H142 120.4 . . ?
C141 C142 H142 120.4 . . ?
N8 C144 C145 125.4(14) . . ?
N8 C144 H144 117.3 . . ?
C145 C144 H144 117.3 . . ?
C146 C145 C144 118.2(12) . . ?
C146 C145 H145 120.9 . . ?
C144 C145 H145 120.9 . . ?
C145 C146 C147 117.1(10) . . ?
C145 C146 C149 125.5(11) . . ?
C147 C146 C149 117.4(11) . . ?
C146 C147 C148 118.6(13) . . ?
C146 C147 H147 120.7 . . ?
C148 C147 H147 120.7 . . ?
N8 C148 C147 126.8(15) . . ?
N8 C148 H148 116.6 . . ?
C147 C148 H148 116.6 . . ?
C150 C149 C146 125.8(11) . . ?
C150 C149 H149 117.1 . . ?
C146 C149 H149 117.1 . . ?
C149 C150 C151 125.2(10) . . ?
C149 C150 H150 117.4 . . ?
C151 C150 H150 117.4 . . ?
C152 C151 C156 118.9(7) . . ?
C152 C151 C150 119.1(8) . . ?
C156 C151 C150 122.0(8) . . ?
C151 C152 C153 117.6(7) . . ?
C151 C152 C158 125.2(7) . . ?
C153 C152 C158 116.9(8) . . ?
C154 C153 C152 123.6(8) . . ?
C154 C153 H153 118.2 . . ?
C152 C153 H153 118.2 . . ?
C155 C154 C153 118.4(7) . . ?
C155 C154 C159 120.0(7) . . ?
C153 C154 C159 121.7(8) . . ?
C154 C155 C156 118.5(7) . . ?
C154 C155 C157 124.1(8) . . ?
C156 C155 C157 117.1(8) . . ?
C151 C156 C155 123.0(8) . . ?
C151 C156 H156 118.5 . . ?
C155 C156 H156 118.5 . . ?
C155 C157 H15D 109.5 . . ?
C155 C157 H15E 109.5 . . ?
H15D C157 H15E 109.5 . . ?
C155 C157 H15F 109.5 . . ?
H15D C157 H15F 109.5 . . ?
H15E C157 H15F 109.5 . . ?
C152 C158 H15G 109.5 . . ?
C152 C158 H15H 109.5 . . ?
H15G C158 H15H 109.5 . . ?
C152 C158 H15I 109.5 . . ?
H15G C158 H15I 109.5 . . ?
H15H C158 H15I 109.5 . . ?
C160 C159 C154 126.3(9) . . ?
C160 C159 H159 116.9 . . ?
C154 C159 H159 116.9 . . ?
C159 C160 C161 124.7(10) . . ?
C159 C160 H160 117.7 . . ?
C161 C160 H160 117.7 . . ?
C165 C161 C162 116.9(9) . . ?
C165 C161 C160 125.1(9) . . ?
C162 C161 C160 118.0(9) . . ?
C161 C162 C163 119.3(11) . . ?
C161 C162 H162 120.4 . . ?
C163 C162 H162 120.4 . . ?
N7 C163 C162 124.8(11) . . ?
N7 C163 H163 117.6 . . ?
C162 C163 H163 117.6 . . ?
N7 C164 C165 123.4(11) . . ?
N7 C164 H164 118.3 . . ?
C165 C164 H164 118.3 . . ?
C161 C165 C164 119.9(9) . . ?
C161 C165 H165 120.0 . . ?
C164 C165 H165 120.0 . . ?
N3 Cd1 O7 96.08(14) 1_545 . ?
N3 Cd1 N4 170.56(17) 1_545 . ?
O7 Cd1 N4 89.18(14) . . ?
N3 Cd1 O8 86.46(15) 1_545 2_556 ?
O7 Cd1 O8 126.59(14) . 2_556 ?
N4 Cd1 O8 84.11(15) . 2_556 ?
N3 Cd1 O5 87.76(16) 1_545 . ?
O7 Cd1 O5 89.27(14) . . ?
N4 Cd1 O5 100.17(17) . . ?
O8 Cd1 O5 144.08(13) 2_556 . ?
N3 Cd1 O6 87.75(15) 1_545 . ?
O7 Cd1 O6 143.31(16) . . ?
N4 Cd1 O6 92.71(15) . . ?
O8 Cd1 O6 90.01(15) 2_556 . ?
O5 Cd1 O6 54.33(14) . . ?
N3 Cd1 O8 87.07(14) 1_545 . ?
O7 Cd1 O8 49.30(13) . . ?
N4 Cd1 O8 90.47(14) . . ?
O8 Cd1 O8 77.76(12) 2_556 . ?
O5 Cd1 O8 137.27(12) . . ?
O6 Cd1 O8 166.98(13) . . ?
N2 Cd2 N1 172.16(16) . . ?
N2 Cd2 O1 93.79(14) . . ?
N1 Cd2 O1 90.58(14) . . ?
N2 Cd2 O2 88.11(14) . 2_665 ?
N1 Cd2 O2 84.07(15) . 2_665 ?
O1 Cd2 O2 127.86(13) . 2_665 ?
N2 Cd2 O4 89.07(16) . . ?
N1 Cd2 O4 97.58(16) . . ?
O1 Cd2 O4 88.22(14) . . ?
O2 Cd2 O4 143.92(13) 2_665 . ?
N2 Cd2 O3 89.49(15) . . ?
N1 Cd2 O3 90.99(15) . . ?
O1 Cd2 O3 142.63(15) . . ?
O2 Cd2 O3 89.42(14) 2_665 . ?
O4 Cd2 O3 54.58(14) . . ?
N2 Cd2 O2 93.56(14) . . ?
N1 Cd2 O2 84.13(14) . . ?
O1 Cd2 O2 50.97(12) . . ?
O2 Cd2 O2 76.90(11) 2_665 . ?
O4 Cd2 O2 139.19(12) . . ?
O3 Cd2 O2 165.86(13) . . ?
C5 N1 C1 115.8(5) . . ?
C5 N1 Cd2 119.1(4) . . ?
C1 N1 Cd2 125.0(4) . . ?
C21 N2 C20 116.4(5) . . ?
C21 N2 Cd2 122.3(4) . . ?
C20 N2 Cd2 120.9(3) . . ?
C57 N3 C56 115.6(5) . . ?
C57 N3 Cd1 121.7(4) . 1_565 ?
C56 N3 Cd1 122.7(4) . 1_565 ?
C43 N4 C39 115.9(5) . . ?
C43 N4 Cd1 125.5(4) . . ?
C39 N4 Cd1 118.6(3) . . ?
C140 N5 C141 122.1(16) . . ?
C121 N6 C125 123.7(16) . . ?
C163 N7 C164 115.8(10) . . ?
C148 N8 C144 113.8(12) . . ?
C103 N9 C99 114.5(9) . . ?
C118 N10 C119 115.4(10) . . ?
C97 N11 C96 115.3(8) . . ?
C81 N12 C77 116.0(13) . . ?
C23 O1 Cd2 102.5(3) . . ?
C23 O2 Cd2 172.7(3) . 2_665 ?
C23 O2 Cd2 83.5(3) . . ?
Cd2 O2 Cd2 103.10(11) 2_665 . ?
C38 O3 Cd2 91.5(3) . . ?
C38 O4 Cd2 91.9(4) . . ?
C76 O5 Cd1 91.2(4) . . ?
C76 O6 Cd1 90.8(4) . . ?
C61 O7 Cd1 105.9(3) . . ?
C61 O8 Cd1 167.4(3) . 2_556 ?
C61 O8 Cd1 81.8(3) . . ?
Cd1 O8 Cd1 102.25(12) 2_556 . ?
H10A O10 H10B 104.5 . . ?
H9A O9 H9B 115.1 . . ?
C134 C13B H13H 109.5 . . ?
C134 C13B H13I 109.5 . . ?
H13H C13B H13I 109.5 . . ?
C134 C13B H13J 109.5 . . ?
H13H C13B H13J 109.5 . . ?
H13I C13B H13J 109.5 . . ?
C1F C134 C1A 120.0 . . ?
C1F C134 C13B 98.5(6) . . ?
C1A C134 C13B 141.5(6) . . ?
C1E C1F C134 120.0 . . ?
C1E C1F H1F 120.0 . . ?
C134 C1F H1F 120.0 . . ?
C1F C1E C1C 120.0 . . ?
C1F C1E C136 86.9(7) . . ?
C1C C1E C136 152.9(8) . . ?
C1B C1C C1E 120.0 . . ?
C1B C1C C1D 97.6(6) . . ?
C1E C1C C1D 142.4(6) . . ?
C1A C1B C1C 120.0 . . ?
C1A C1B H1B 120.0 . . ?
C1C C1B H1B 120.0 . . ?
C1B C1A C134 120.0 . . ?
C1B C1A C127 93.4(8) . . ?
C134 C1A C127 146.5(8) . . ?
C1C C1D H1DA 109.5 . . ?
C1C C1D H1DB 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
C1C C1D H1DC 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C137 C143 C131 136.6(12) . . ?
C137 C143 H143 111.7 . . ?
C131 C143 H143 111.7 . . ?

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
N1 C1 C2 C3 1.0(11) . . . . ?
C1 C2 C3 C4 0.8(11) . . . . ?
C1 C2 C3 C6 178.9(6) . . . . ?
C2 C3 C4 C5 -1.9(11) . . . . ?
C6 C3 C4 C5 -179.9(7) . . . . ?
C3 C4 C5 N1 1.4(12) . . . . ?
C2 C3 C6 C7 -176.6(8) . . . . ?
C4 C3 C6 C7 1.3(12) . . . . ?
C3 C6 C7 C8 176.8(7) . . . . ?
C6 C7 C8 C9 -4.7(12) . . . . ?
C6 C7 C8 C13 177.4(8) . . . . ?
C13 C8 C9 C10 -1.4(12) . . . . ?
C7 C8 C9 C10 -179.4(8) . . . . ?
C8 C9 C10 C11 2.4(13) . . . . ?
C8 C9 C10 C15 179.6(8) . . . . ?
C9 C10 C11 C12 -2.3(11) . . . . ?
C15 C10 C11 C12 -179.3(8) . . . . ?
C9 C10 C11 C16 179.8(7) . . . . ?
C15 C10 C11 C16 2.8(12) . . . . ?
C10 C11 C12 C13 1.3(12) . . . . ?
C16 C11 C12 C13 179.1(7) . . . . ?
C9 C8 C13 C12 0.2(11) . . . . ?
C7 C8 C13 C12 178.2(7) . . . . ?
C9 C8 C13 C14 -176.9(8) . . . . ?
C7 C8 C13 C14 1.1(12) . . . . ?
C11 C12 C13 C8 -0.2(12) . . . . ?
C11 C12 C13 C14 177.0(8) . . . . ?
C12 C11 C16 C17 -6.0(13) . . . 1_545 ?
C10 C11 C16 C17 171.8(8) . . . 1_545 ?
C16 C17 C18 C22 -174.2(8) 1_565 . . . ?
C16 C17 C18 C19 5.8(12) 1_565 . . . ?
C22 C18 C19 C20 0.6(11) . . . . ?
C17 C18 C19 C20 -179.5(7) . . . . ?
C18 C19 C20 N2 -0.9(12) . . . . ?
C19 C18 C22 C21 0.6(10) . . . . ?
C17 C18 C22 C21 -179.3(6) . . . . ?
N2 C21 C22 C18 -1.6(11) . . . . ?
O2 C23 C24 C29 -11.8(8) . . . . ?
O1 C23 C24 C29 170.5(5) . . . . ?
O2 C23 C24 C25 167.4(6) . . . . ?
O1 C23 C24 C25 -10.3(8) . . . . ?
C29 C24 C25 C26 1.1(10) . . . . ?
C23 C24 C25 C26 -178.1(6) . . . . ?
C24 C25 C26 C27 -0.5(12) . . . . ?
C25 C26 C27 C28 -0.5(12) . . . . ?
C25 C26 C27 C30 179.4(7) . . . . ?
C26 C27 C28 C29 1.0(11) . . . . ?
C30 C27 C28 C29 -178.9(7) . . . . ?
C25 C24 C29 C28 -0.6(9) . . . . ?
C23 C24 C29 C28 178.6(5) . . . . ?
C27 C28 C29 C24 -0.5(10) . . . . ?
C26 C27 C30 C30 -0.8(16) . . . 2_565 ?
C28 C27 C30 C30 179.0(10) . . . 2_565 ?
C31 C31 C32 C37 178.7(14) 2_666 . . . ?
C31 C31 C32 C33 -2(2) 2_666 . . . ?
C37 C32 C33 C34 0.3(14) . . . . ?
C31 C32 C33 C34 -179.1(8) . . . . ?
C32 C33 C34 C35 -1.2(13) . . . . ?
C33 C34 C35 C36 1.1(11) . . . . ?
C33 C34 C35 C38 -178.5(7) . . . . ?
C34 C35 C36 C37 0.0(11) . . . . ?
C38 C35 C36 C37 179.6(6) . . . . ?
C33 C32 C37 C36 0.8(13) . . . . ?
C31 C32 C37 C36 -179.8(7) . . . . ?
C35 C36 C37 C32 -0.9(12) . . . . ?
C34 C35 C38 O3 -177.4(6) . . . . ?
C36 C35 C38 O3 3.0(9) . . . . ?
C34 C35 C38 O4 1.2(9) . . . . ?
C36 C35 C38 O4 -178.4(6) . . . . ?
N4 C39 C40 C41 0.4(12) . . . . ?
C39 C40 C41 C42 -1.3(11) . . . . ?
C39 C40 C41 C44 178.0(7) . . . . ?
C40 C41 C42 C43 1.7(11) . . . . ?
C44 C41 C42 C43 -177.6(6) . . . . ?
C41 C42 C43 N4 -1.3(11) . . . . ?
C42 C41 C44 C45 176.2(8) . . . . ?
C40 C41 C44 C45 -3.1(12) . . . . ?
C41 C44 C45 C46 -175.5(7) . . . . ?
C44 C45 C46 C51 2.3(11) . . . . ?
C44 C45 C46 C47 -179.6(7) . . . . ?
C51 C46 C47 C48 -0.4(10) . . . . ?
C45 C46 C47 C48 -178.5(6) . . . . ?
C51 C46 C47 C60 179.6(7) . . . . ?
C45 C46 C47 C60 1.5(11) . . . . ?
C46 C47 C48 C49 1.5(11) . . . . ?
C60 C47 C48 C49 -178.5(7) . . . . ?
C47 C48 C49 C50 -1.4(11) . . . . ?
C47 C48 C49 C52 179.8(7) . . . . ?
C48 C49 C50 C51 0.3(10) . . . . ?
C52 C49 C50 C51 179.1(6) . . . . ?
C48 C49 C50 C59 -179.7(7) . . . . ?
C52 C49 C50 C59 -0.9(11) . . . . ?
C49 C50 C51 C46 0.7(11) . . . . ?
C59 C50 C51 C46 -179.2(7) . . . . ?
C47 C46 C51 C50 -0.7(11) . . . . ?
C45 C46 C51 C50 177.4(7) . . . . ?
C48 C49 C52 C53 7.4(12) . . . . ?
C50 C49 C52 C53 -171.4(8) . . . . ?
C49 C52 C53 C54 177.2(7) . . . . ?
C52 C53 C54 C58 -5.2(12) . . . . ?
C52 C53 C54 C55 176.8(7) . . . . ?
C58 C54 C55 C56 0.0(10) . . . . ?
C53 C54 C55 C56 178.1(6) . . . . ?
C54 C55 C56 N3 -0.6(11) . . . . ?
N3 C57 C58 C54 -0.9(13) . . . . ?
C55 C54 C58 C57 0.8(11) . . . . ?
C53 C54 C58 C57 -177.3(7) . . . . ?
O8 C61 C62 C63 5.6(8) . . . . ?
O7 C61 C62 C63 -175.8(5) . . . . ?
O8 C61 C62 C67 -173.0(6) . . . . ?
O7 C61 C62 C67 5.6(8) . . . . ?
C67 C62 C63 C64 0.5(10) . . . . ?
C61 C62 C63 C64 -178.1(5) . . . . ?
C62 C63 C64 C65 0.7(11) . . . . ?
C63 C64 C65 C66 -0.7(12) . . . . ?
C63 C64 C65 C68 178.1(7) . . . . ?
C64 C65 C66 C67 -0.4(14) . . . . ?
C68 C65 C66 C67 -179.2(8) . . . . ?
C63 C62 C67 C66 -1.6(11) . . . . ?
C61 C62 C67 C66 177.0(7) . . . . ?
C65 C66 C67 C62 1.5(13) . . . . ?
C64 C65 C68 C68 179.5(12) . . . 2_656 ?
C66 C65 C68 C68 -1.7(18) . . . 2_656 ?
C69 C69 C70 C71 -170.9(10) 2 . . . ?
C69 C69 C70 C75 9.6(15) 2 . . . ?
C75 C70 C71 C72 -2.7(11) . . . . ?
C69 C70 C71 C72 177.8(6) . . . . ?
C70 C71 C72 C73 1.3(11) . . . . ?
C71 C72 C73 C74 0.5(10) . . . . ?
C71 C72 C73 C76 -178.8(6) . . . . ?
C72 C73 C74 C75 -0.7(10) . . . . ?
C76 C73 C74 C75 178.6(6) . . . . ?
C73 C74 C75 C70 -0.8(11) . . . . ?
C71 C70 C75 C74 2.4(11) . . . . ?
C69 C70 C75 C74 -178.1(7) . . . . ?
C74 C73 C76 O5 -1.3(9) . . . . ?
C72 C73 C76 O5 178.0(6) . . . . ?
C74 C73 C76 O6 179.7(6) . . . . ?
C72 C73 C76 O6 -1.1(9) . . . . ?
N12 C77 C78 C79 0(2) . . . . ?
C77 C78 C79 C80 2.0(17) . . . . ?
C77 C78 C79 C82 -178.7(10) . . . . ?
C78 C79 C80 C81 -1.7(19) . . . . ?
C82 C79 C80 C81 179.1(12) . . . . ?
C79 C80 C81 N12 -1(3) . . . . ?
C78 C79 C82 C83 170.6(10) . . . . ?
C80 C79 C82 C83 -10.2(16) . . . . ?
C79 C82 C83 C84 -175.6(8) . . . . ?
C82 C83 C84 C85 -9.8(13) . . . . ?
C82 C83 C84 C89 167.1(9) . . . . ?
C89 C84 C85 C86 -0.1(12) . . . . ?
C83 C84 C85 C86 176.8(8) . . . . ?
C84 C85 C86 C87 1.3(12) . . . . ?
C84 C85 C86 C91 -179.2(8) . . . . ?
C85 C86 C87 C88 -1.0(12) . . . . ?
C91 C86 C87 C88 179.5(8) . . . . ?
C85 C86 C87 C92 178.8(7) . . . . ?
C91 C86 C87 C92 -0.7(13) . . . . ?
C86 C87 C88 C89 -0.5(12) . . . . ?
C92 C87 C88 C89 179.8(8) . . . . ?
C87 C88 C89 C84 1.6(12) . . . . ?
C87 C88 C89 C90 -178.3(8) . . . . ?
C85 C84 C89 C88 -1.3(11) . . . . ?
C83 C84 C89 C88 -178.3(7) . . . . ?
C85 C84 C89 C90 178.7(7) . . . . ?
C83 C84 C89 C90 1.7(12) . . . . ?
C88 C87 C92 C93 16.4(14) . . . . ?
C86 C87 C92 C93 -163.4(9) . . . . ?
C87 C92 C93 C94 179.0(8) . . . . ?
C92 C93 C94 C98 -165.4(10) . . . . ?
C92 C93 C94 C95 15.6(15) . . . . ?
C98 C94 C95 C96 2.9(14) . . . . ?
C93 C94 C95 C96 -178.0(9) . . . . ?
C94 C95 C96 N11 -0.8(17) . . . . ?
C95 C94 C98 C97 -3.1(15) . . . . ?
C93 C94 C98 C97 177.7(10) . . . . ?
N11 C97 C98 C94 1.5(19) . . . . ?
N9 C99 C100 C101 -2(2) . . . . ?
C99 C100 C101 C102 2.7(15) . . . . ?
C99 C100 C101 C104 -173.8(10) . . . . ?
C100 C101 C102 C103 -0.2(16) . . . . ?
C104 C101 C102 C103 176.2(10) . . . . ?
C101 C102 C103 N9 -3(2) . . . . ?
C100 C101 C104 C105 168.3(10) . . . . ?
C102 C101 C104 C105 -7.9(16) . . . . ?
C101 C104 C105 C106 -178.7(8) . . . . ?
C104 C105 C106 C107 -17.5(14) . . . . ?
C104 C105 C106 C111 162.9(9) . . . . ?
C111 C106 C107 C108 0.5(13) . . . . ?
C105 C106 C107 C108 -179.1(8) . . . . ?
C106 C107 C108 C109 -1.0(13) . . . . ?
C106 C107 C108 C113 178.0(8) . . . . ?
C107 C108 C109 C110 0.6(11) . . . . ?
C113 C108 C109 C110 -178.5(8) . . . . ?
C107 C108 C109 C114 -179.8(7) . . . . ?
C113 C108 C109 C114 1.2(12) . . . . ?
C108 C109 C110 C111 0.3(12) . . . . ?
C114 C109 C110 C111 -179.3(8) . . . . ?
C109 C110 C111 C106 -0.8(13) . . . . ?
C109 C110 C111 C112 179.0(8) . . . . ?
C107 C106 C111 C110 0.4(12) . . . . ?
C105 C106 C111 C110 -179.9(8) . . . . ?
C107 C106 C111 C112 -179.4(8) . . . . ?
C105 C106 C111 C112 0.3(13) . . . . ?
C110 C109 C114 C115 17.5(13) . . . . ?
C108 C109 C114 C115 -162.1(8) . . . . ?
C109 C114 C115 C116 175.0(8) . . . . ?
C114 C115 C116 C117 13.3(15) . . . . ?
C114 C115 C116 C120 -168.7(10) . . . . ?
C120 C116 C117 C118 0.8(17) . . . . ?
C115 C116 C117 C118 178.8(10) . . . . ?
C116 C117 C118 N10 4(2) . . . . ?
C117 C116 C120 C119 -3.2(16) . . . . ?
C115 C116 C120 C119 178.7(9) . . . . ?
N10 C119 C120 C116 2(2) . . . . ?
N6 C121 C122 C123 0(2) . . . . ?
C121 C122 C123 C124 -2.2(18) . . . . ?
C121 C122 C123 C126 178.5(11) . . . . ?
C122 C123 C124 C125 1.1(17) . . . . ?
C126 C123 C124 C125 -179.6(11) . . . . ?
C123 C124 C125 N6 2(2) . . . . ?
C124 C123 C126 C127 -180.0(15) . . . . ?
C122 C123 C126 C127 -1(2) . . . . ?
C123 C126 C127 C128 178.6(17) . . . . ?
C123 C126 C127 C1A 178.8(16) . . . . ?
C132 C133 C128 C129 0.0 . . . . ?
C13A C133 C128 C129 176.5(16) . . . . ?
C132 C133 C128 C127 177.0(16) . . . . ?
C13A C133 C128 C127 -6.5(16) . . . . ?
C126 C127 C128 C129 15(2) . . . . ?
C126 C127 C128 C133 -162.2(15) . . . . ?
C133 C128 C129 C130 0.0 . . . . ?
C127 C128 C129 C130 -177.3(15) . . . . ?
C128 C129 C130 C131 0.0 . . . . ?
C128 C129 C130 C135 178.8(15) . . . . ?
C129 C130 C131 C132 0.0 . . . . ?
C135 C130 C131 C132 -178.7(15) . . . . ?
C129 C130 C131 C143 -153(2) . . . . ?
C135 C130 C131 C143 28(2) . . . . ?
C130 C131 C132 C133 0.0 . . . . ?
C143 C131 C132 C133 167.3(12) . . . . ?
C128 C133 C132 C131 0.0 . . . . ?
C13A C133 C132 C131 -176.8(15) . . . . ?
C1E C136 C137 C138 178(3) . . . . ?
C143 C137 C138 C142 -3(4) . . . . ?
C136 C137 C138 C142 -172(3) . . . . ?
C143 C137 C138 C139 178(3) . . . . ?
C136 C137 C138 C139 10(4) . . . . ?
C142 C138 C139 C140 2(2) . . . . ?
C137 C138 C139 C140 -179.8(12) . . . . ?
C138 C139 C140 N5 -1(3) . . . . ?
C137 C138 C142 C141 -178.7(12) . . . . ?
C139 C138 C142 C141 0(2) . . . . ?
N5 C141 C142 C138 -1(2) . . . . ?
N8 C144 C145 C146 0(2) . . . . ?
C144 C145 C146 C147 -1.1(18) . . . . ?
C144 C145 C146 C149 178.2(10) . . . . ?
C145 C146 C147 C148 2.8(18) . . . . ?
C149 C146 C147 C148 -176.6(11) . . . . ?
C146 C147 C148 N8 -3(2) . . . . ?
C145 C146 C149 C150 -23.7(18) . . . . ?
C147 C146 C149 C150 155.7(11) . . . . ?
C146 C149 C150 C151 -176.6(9) . . . . ?
C149 C150 C151 C152 149.0(10) . . . . ?
C149 C150 C151 C156 -32.7(15) . . . . ?
C156 C151 C152 C153 0.3(14) . . . . ?
C150 C151 C152 C153 178.7(8) . . . . ?
C156 C151 C152 C158 173.4(9) . . . . ?
C150 C151 C152 C158 -8.2(14) . . . . ?
C151 C152 C153 C154 0.9(14) . . . . ?
C158 C152 C153 C154 -172.8(9) . . . . ?
C152 C153 C154 C155 -0.8(14) . . . . ?
C152 C153 C154 C159 178.7(9) . . . . ?
C153 C154 C155 C156 -0.4(13) . . . . ?
C159 C154 C155 C156 -179.9(8) . . . . ?
C153 C154 C155 C157 -174.0(9) . . . . ?
C159 C154 C155 C157 6.5(14) . . . . ?
C152 C151 C156 C155 -1.5(15) . . . . ?
C150 C151 C156 C155 -179.8(9) . . . . ?
C154 C155 C156 C151 1.6(15) . . . . ?
C157 C155 C156 C151 175.6(9) . . . . ?
C155 C154 C159 C160 -150.2(10) . . . . ?
C153 C154 C159 C160 30.3(15) . . . . ?
C154 C159 C160 C161 177.0(8) . . . . ?
C159 C160 C161 C165 24.0(17) . . . . ?
C159 C160 C161 C162 -153.8(10) . . . . ?
C165 C161 C162 C163 -0.1(16) . . . . ?
C160 C161 C162 C163 177.9(10) . . . . ?
C161 C162 C163 N7 0.6(19) . . . . ?
C162 C161 C165 C164 -0.4(16) . . . . ?
C160 C161 C165 C164 -178.2(10) . . . . ?
N7 C164 C165 C161 0.5(18) . . . . ?
C4 C5 N1 C1 0.4(11) . . . . ?
C4 C5 N1 Cd2 -176.6(6) . . . . ?
C2 C1 N1 C5 -1.6(10) . . . . ?
C2 C1 N1 Cd2 175.2(5) . . . . ?
C22 C21 N2 C20 1.2(10) . . . . ?
C22 C21 N2 Cd2 -171.3(5) . . . . ?
C19 C20 N2 C21 0.0(11) . . . . ?
C19 C20 N2 Cd2 172.7(6) . . . . ?
C58 C57 N3 C56 0.3(11) . . . . ?
C58 C57 N3 Cd1 -176.8(6) . . . 1_565 ?
C55 C56 N3 C57 0.5(10) . . . . ?
C55 C56 N3 Cd1 177.6(5) . . . 1_565 ?
C42 C43 N4 C39 0.3(10) . . . . ?
C42 C43 N4 Cd1 177.9(5) . . . . ?
C40 C39 N4 C43 0.1(11) . . . . ?
C40 C39 N4 Cd1 -177.6(6) . . . . ?
C139 C140 N5 C141 0(3) . . . . ?
C142 C141 N5 C140 1(3) . . . . ?
C122 C121 N6 C125 4(3) . . . . ?
C124 C125 N6 C121 -5(2) . . . . ?
C162 C163 N7 C164 -0.5(19) . . . . ?
C165 C164 N7 C163 -0.1(18) . . . . ?
C147 C148 N8 C144 2(2) . . . . ?
C145 C144 N8 C148 0(2) . . . . ?
C102 C103 N9 C99 4(2) . . . . ?
C100 C99 N9 C103 -1(2) . . . . ?
C117 C118 N10 C119 -5(2) . . . . ?
C120 C119 N10 C118 2(2) . . . . ?
C98 C97 N11 C96 0.6(18) . . . . ?
C95 C96 N11 C97 -1.0(17) . . . . ?
C80 C81 N12 C77 3(3) . . . . ?
C78 C77 N12 C81 -3(3) . . . . ?
O2 C23 O1 Cd2 -8.0(6) . . . . ?
C24 C23 O1 Cd2 169.7(4) . . . . ?
O1 C23 O2 Cd2 6.6(5) . . . . ?
C24 C23 O2 Cd2 -171.0(4) . . . . ?
O4 C38 O3 Cd2 1.7(6) . . . . ?
C35 C38 O3 Cd2 -179.8(5) . . . . ?
O3 C38 O4 Cd2 -1.7(6) . . . . ?
C35 C38 O4 Cd2 179.7(5) . . . . ?
O6 C76 O5 Cd1 4.7(6) . . . . ?
C73 C76 O5 Cd1 -174.3(5) . . . . ?
O5 C76 O6 Cd1 -4.7(6) . . . . ?
C73 C76 O6 Cd1 174.3(5) . . . . ?
O8 C61 O7 Cd1 9.4(6) . . . . ?
C62 C61 O7 Cd1 -169.2(3) . . . . ?
O7 C61 O8 Cd1 -117.1(16) . . . 2_556 ?
C62 C61 O8 Cd1 61.5(19) . . . 2_556 ?
O7 C61 O8 Cd1 -7.5(5) . . . . ?
C62 C61 O8 Cd1 171.1(4) . . . . ?
C1A C134 C1F C1E 0.0 . . . . ?
C13B C134 C1F C1E 178.6(17) . . . . ?
C134 C1F C1E C1C 0.0 . . . . ?
C134 C1F C1E C136 176.5(15) . . . . ?
C137 C136 C1E C1F 167.6(18) . . . . ?
C137 C136 C1E C1C -19(4) . . . . ?
C1F C1E C1C C1B 0.0 . . . . ?
C136 C1E C1C C1B -172(3) . . . . ?
C1F C1E C1C C1D 179(3) . . . . ?
C136 C1E C1C C1D 6(4) . . . . ?
C1E C1C C1B C1A 0.0 . . . . ?
C1D C1C C1B C1A -179.1(17) . . . . ?
C1C C1B C1A C134 0.0 . . . . ?
C1C C1B C1A C127 -176.8(15) . . . . ?
C1F C134 C1A C1B 0.0 . . . . ?
C13B C134 C1A C1B -178(3) . . . . ?
C1F C134 C1A C127 174(3) . . . . ?
C13B C134 C1A C127 -4(3) . . . . ?
C126 C127 C1A C1B -173.3(13) . . . . ?
C126 C127 C1A C134 12(3) . . . . ?
C138 C137 C143 C131 -178(2) . . . . ?
C130 C131 C143 C137 -33(4) . . . . ?
C132 C131 C143 C137 170(2) . . . . ?

_refine_diff_density_max         0.880
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.077




