# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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 2130710'
loop_
_audit_author_name
_audit_author_address
'M Fatima C Guedes da Silva'
;Centro de Quimica Estrutural, Instituto Superior Tecnico
Portugal
;
_audit_update_record             
;
2021-12-23 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C119 H122 Cd4 N13 O25'
_chemical_formula_weight         2583.89

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.3429(16)
_cell_length_b                   28.417(4)
_cell_length_c                   39.423(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.408(6)
_cell_angle_gamma                90
_cell_volume                     11566(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9260
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.38

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_F_000             5276
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.803
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            255227
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.189
_diffrn_reflns_theta_max         26.471
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             23693
_reflns_number_gt                20709
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.5.1, 2008'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.0468P)²+89.5262P] 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         23693
_refine_ls_number_parameters     1492
_refine_ls_number_restraints     503
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.1555
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.040
_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
Cd3 Cd 0.42866(3) 0.46053(2) 0.30201(2) 0.01485(8) Uani 1 1 d . U . . .
Cd1 Cd 0.61436(3) 0.75559(2) 0.48781(2) 0.01669(8) Uani 1 1 d . U . . .
Cd2 Cd 0.38178(4) 0.66528(2) 0.51090(2) 0.02985(10) Uani 1 1 d . U . . .
Cd4 Cd 0.19855(5) 0.46405(2) 0.36826(2) 0.03648(12) Uani 1 1 d . U . . .
O16 O -0.4436(3) 0.47493(14) 0.25725(9) 0.0250(8) Uani 1 1 d . U . . .
O12 O 0.4213(5) 0.53165(13) 0.32430(10) 0.0354(9) Uani 1 1 d . U . . .
O4 O -0.2471(3) 0.81226(13) 0.47129(10) 0.0295(8) Uani 1 1 d . U . . .
O8 O 0.5977(4) 0.61847(13) 0.69034(10) 0.0299(8) Uani 1 1 d . U . . .
O11 O 0.3092(4) 0.53051(14) 0.37102(11) 0.0366(9) Uani 1 1 d . U . . .
O14 O 0.2472(3) 0.46447(14) 0.26929(11) 0.0310(9) Uani 1 1 d . U . . .
O15 O -0.3426(3) 0.45320(15) 0.30551(9) 0.0310(9) Uani 1 1 d . U . . .
O7 O 0.6157(4) 0.57823(13) 0.64286(11) 0.0349(9) Uani 1 1 d . U . . .
O2 O 0.4423(4) 0.80012(16) 0.47763(12) 0.0400(10) Uani 1 1 d . U . . .
O10 O 0.5890(4) 0.70125(16) 0.44948(10) 0.0403(10) Uani 1 1 d . U . . .
O9 O 0.4635(5) 0.64141(16) 0.46327(10) 0.0437(11) Uani 1 1 d . U . . .
O1 O 0.3317(5) 0.73912(17) 0.49451(15) 0.0562(14) Uani 1 1 d . U . . .
O5 O 0.5780(5) 0.68501(16) 0.53617(11) 0.0456(11) Uani 1 1 d . U . . .
O6 O 0.6266(5) 0.75931(17) 0.54399(10) 0.0453(11) Uani 1 1 d . U . . .
O3 O -0.1513(4) 0.74801(15) 0.49098(13) 0.0427(11) Uani 1 1 d . U . . .
C77 C 0.0217(5) 0.47348(18) 0.22832(13) 0.0230(10) Uani 1 1 d . U . . .
H77 H 0.1026 0.4750 0.2181 0.028 Uiso 1 1 calc R U . . .
C73 C -0.2142(4) 0.46769(17) 0.25842(12) 0.0183(9) Uani 1 1 d . U . . .
N1 N 0.1079(4) 0.92644(16) 0.45044(13) 0.0301(11) Uani 1 1 d . U . . .
H1N H 0.0332 0.9412 0.4475 0.036 Uiso 1 1 calc R U . . .
C74 C -0.3414(4) 0.46507(17) 0.27487(12) 0.0191(9) Uani 1 1 d . U . . .
N4 N -0.0925(4) 0.4893(2) 0.17383(12) 0.0363(12) Uani 1 1 d . U . . .
H4N H -0.1659 0.4892 0.1613 0.044 Uiso 1 1 calc R U . . .
C71 C 0.0184(4) 0.46489(17) 0.26284(13) 0.0216(10) Uani 1 1 d . U . . .
O13 O 0.1383(4) 0.4491(2) 0.31467(12) 0.0632(16) Uani 1 1 d . U . . .
C50 C 0.4458(5) 0.59539(16) 0.36206(12) 0.0193(9) Uani 1 1 d . U . . .
C1 C 0.3389(5) 0.7806(2) 0.48405(15) 0.0308(12) Uani 1 1 d . U . . .
C48 C 0.5172(5) 0.64944(18) 0.40590(12) 0.0222(10) Uani 1 1 d . U . . .
C70 C 0.1442(5) 0.45984(19) 0.28380(14) 0.0279(11) Uani 1 1 d . U . . .
C49 C 0.4522(5) 0.60796(17) 0.39619(12) 0.0204(9) Uani 1 1 d . U . . .
H49 H 0.4134 0.5888 0.4125 0.024 Uiso 1 1 calc R U . . .
C4 C 0.1076(4) 0.88069(18) 0.46143(12) 0.0209(10) Uani 1 1 d . U . . .
C28 C 0.6187(5) 0.61702(18) 0.65949(15) 0.0275(11) Uani 1 1 d . U . . .
C25 C 0.6412(5) 0.71067(19) 0.59231(13) 0.0263(11) Uani 1 1 d . U . . .
C51 C 0.3881(5) 0.54905(16) 0.35142(13) 0.0215(10) Uani 1 1 d . U . . .
C52 C 0.4977(5) 0.62410(17) 0.33772(12) 0.0205(9) Uani 1 1 d . U . . .
H52 H 0.4929 0.6147 0.3146 0.025 Uiso 1 1 calc R U . . .
N3 N 0.6054(5) 0.69767(17) 0.32413(11) 0.0338(11) Uani 1 1 d . U . . .
H3N H 0.6604 0.7195 0.3316 0.041 Uiso 1 1 calc R U . . .
C76 C -0.0935(5) 0.47991(19) 0.20832(13) 0.0238(10) Uani 1 1 d . U . . .
C75 C -0.2108(4) 0.47611(18) 0.22395(12) 0.0205(10) Uani 1 1 d . U . . .
H75 H -0.2899 0.4794 0.2106 0.025 Uiso 1 1 calc R U . . .
C5 C -0.0117(5) 0.85846(18) 0.46569(12) 0.0208(10) Uani 1 1 d . U . . .
H5 H -0.0898 0.8757 0.4615 0.025 Uiso 1 1 calc R U . . .
C72 C -0.0990(5) 0.46205(18) 0.27828(13) 0.0216(10) Uani 1 1 d . U . . .
H72 H -0.1007 0.4564 0.3020 0.026 Uiso 1 1 calc R U . . .
C26 C 0.6184(5) 0.66745(19) 0.60707(13) 0.0276(11) Uani 1 1 d . U . . .
H26 H 0.5830 0.6421 0.5938 0.033 Uiso 1 1 calc R U . . .
C6 C -0.0173(5) 0.81209(19) 0.47584(13) 0.0235(10) Uani 1 1 d . U . . .
C8 C -0.1465(5) 0.78919(18) 0.47945(13) 0.0237(10) Uani 1 1 d . U . . .
C53 C 0.5568(5) 0.66664(18) 0.34717(13) 0.0232(10) Uani 1 1 d . U . . .
C2 C 0.2152(5) 0.80794(19) 0.47830(14) 0.0260(11) Uani 1 1 d . U . . .
C29 C 0.7043(6) 0.69869(18) 0.66113(13) 0.0290(12) Uani 1 1 d . U . . .
H29 H 0.7253 0.6944 0.6847 0.035 Uiso 1 1 calc R U . . .
C27 C 0.6484(5) 0.66184(18) 0.64173(13) 0.0245(10) Uani 1 1 d . U . . .
C54 C 0.5690(5) 0.67823(18) 0.38186(13) 0.0241(10) Uani 1 1 d . U . . .
H54 H 0.6134 0.7062 0.3889 0.029 Uiso 1 1 calc R U . . .
C3 C 0.2216(5) 0.85464(18) 0.46832(13) 0.0225(10) Uani 1 1 d . U . . .
H3 H 0.3035 0.8691 0.4661 0.027 Uiso 1 1 calc R U . . .
C40 C 0.9079(6) 0.91348(19) 0.74179(14) 0.0345(12) Uani 1 1 d . U . . .
H40 H 0.9259 0.9426 0.7530 0.041 Uiso 1 1 calc R U . . .
C10 C 0.1963(4) 0.98844(18) 0.41593(13) 0.0212(10) Uani 1 1 d . U . . .
C46 C 0.7599(6) 0.8491(2) 0.72723(15) 0.0334(12) Uani 1 1 d . U . . .
C24 C 0.6104(6) 0.7188(2) 0.55493(14) 0.0315(12) Uani 1 1 d . U . . .
C56 C 0.5529(5) 0.74460(18) 0.27323(13) 0.0257(10) Uani 1 1 d . U . . .
C57 C 0.6574(6) 0.76707(19) 0.25823(13) 0.0269(11) Uani 1 1 d . U . . .
C39 C 1.0049(6) 0.89122(19) 0.72531(14) 0.0323(12) Uani 1 1 d . U . . .
C30 C 0.7289(6) 0.74156(19) 0.64583(14) 0.0324(13) Uani 1 1 d . U . . .
C31 C 0.6955(6) 0.74710(19) 0.61113(14) 0.0288(12) Uani 1 1 d . U . . .
H31 H 0.7105 0.7764 0.6005 0.035 Uiso 1 1 calc R U . . .
C62 C 0.6397(6) 0.8129(2) 0.24357(15) 0.0321(12) Uani 1 1 d . U . . .
C69 C 0.4332(6) 0.7676(2) 0.27458(13) 0.0283(11) Uani 1 1 d . U . . .
C11 C 0.1762(5) 0.97316(19) 0.38189(13) 0.0232(10) Uani 1 1 d . U . . .
C23 C 0.1922(5) 1.03659(19) 0.42365(14) 0.0252(10) Uani 1 1 d . U . . .
C47 C 0.5239(6) 0.66520(19) 0.44265(13) 0.0271(11) Uani 1 1 d . U . . .
C9 C 0.2253(5) 0.95189(18) 0.44344(13) 0.0239(10) Uani 1 1 d . U . . .
H9A H 0.2913 0.9295 0.4360 0.029 Uiso 1 1 calc R U . . .
H9B H 0.2606 0.9676 0.4644 0.029 Uiso 1 1 calc R U . . .
C7 C 0.0969(5) 0.78638(19) 0.48253(15) 0.0283(11) Uani 1 1 d . U . . .
H7 H 0.0934 0.7546 0.4899 0.034 Uiso 1 1 calc R U . . .
C34 C 0.9824(6) 0.84585(19) 0.71009(14) 0.0309(11) Uani 1 1 d . U . . .
C33 C 0.8602(6) 0.82438(18) 0.71256(13) 0.0296(11) Uani 1 1 d . U . . .
C18 C 0.1717(5) 1.0704(2) 0.39639(15) 0.0295(11) Uani 1 1 d . U . . .
C12 C 0.1834(5) 0.9244(2) 0.37241(14) 0.0291(11) Uani 1 1 d . U . . .
H12 H 0.2008 0.9013 0.3895 0.035 Uiso 1 1 calc R U . . .
C64 C 0.4158(6) 0.8134(2) 0.25946(15) 0.0328(12) Uani 1 1 d . U . . .
N6 N 0.7829(7) 0.8528(2) 0.35913(16) 0.0522(15) Uani 1 1 d . U . . .
C55 C 0.5691(6) 0.69554(19) 0.28790(13) 0.0291(12) Uani 1 1 d . U . . .
H55A H 0.4868 0.6780 0.2842 0.035 Uiso 1 1 calc R U . . .
H55B H 0.6368 0.6785 0.2761 0.035 Uiso 1 1 calc R U . . .
C13 C 0.1655(6) 0.9110(2) 0.33924(16) 0.0385(13) Uani 1 1 d . U . . .
H13 H 0.1739 0.8787 0.3335 0.046 Uiso 1 1 calc R U . . .
C14 C 0.1348(6) 0.9438(3) 0.31338(17) 0.0446(15) Uani 1 1 d . U . . .
H14 H 0.1205 0.9336 0.2905 0.054 Uiso 1 1 calc R U . . .
C63 C 0.5184(6) 0.8346(2) 0.24397(16) 0.0365(13) Uani 1 1 d . U . . .
H63 H 0.5057 0.8644 0.2334 0.044 Uiso 1 1 calc R U . . .
C41 C 0.7847(7) 0.8944(2) 0.74237(17) 0.0385(13) Uani 1 1 d . U . . .
C79 C 0.0019(5) 0.5140(2) 0.12139(13) 0.0291(11) Uani 1 1 d . U . . .
C78 C 0.0283(5) 0.4992(2) 0.15794(14) 0.0317(12) Uani 1 1 d . U . . .
H78A H 0.0837 0.4708 0.1589 0.038 Uiso 1 1 calc R U . . .
H78B H 0.0754 0.5247 0.1706 0.038 Uiso 1 1 calc R U . . .
C68 C 0.3243(6) 0.7473(2) 0.29025(15) 0.0371(13) Uani 1 1 d . U . . .
H68 H 0.3327 0.7174 0.3009 0.045 Uiso 1 1 calc R U . . .
C16 C 0.1484(5) 1.0066(2) 0.35519(14) 0.0288(11) Uani 1 1 d . U . . .
C22 C 0.2086(5) 1.0551(2) 0.45734(15) 0.0308(12) Uani 1 1 d . U . . .
H22 H 0.2175 1.0339 0.4760 0.037 Uiso 1 1 calc R U . . .
C19 C 0.1749(6) 1.1193(2) 0.40426(18) 0.0400(14) Uani 1 1 d . U . . .
H19 H 0.1614 1.1415 0.3864 0.048 Uiso 1 1 calc R U . . .
C85 C -0.0456(5) 0.4929(2) 0.06155(14) 0.0332(12) Uani 1 1 d . U . . .
C15 C 0.1257(6) 0.9901(3) 0.32118(16) 0.0416(14) Uani 1 1 d . U . . .
H15 H 0.1037 1.0121 0.3036 0.050 Uiso 1 1 calc R U . . .
C38 C 1.1291(7) 0.9132(2) 0.72227(18) 0.0452(15) Uani 1 1 d . U . . .
H38 H 1.1458 0.9428 0.7328 0.054 Uiso 1 1 calc R U . . .
C17 C 0.1485(5) 1.0545(2) 0.36349(16) 0.0339(12) Uani 1 1 d . U . . .
H17 H 0.1320 1.0768 0.3458 0.041 Uiso 1 1 calc R U . . .
C80 C -0.0200(5) 0.4792(2) 0.09650(14) 0.0304(11) Uani 1 1 d . U . . .
C61 C 0.7457(7) 0.8354(2) 0.22899(18) 0.0437(15) Uani 1 1 d . U . . .
H61 H 0.7339 0.8658 0.2191 0.052 Uiso 1 1 calc R U . . .
C92 C -0.0032(5) 0.5621(2) 0.11277(14) 0.0312(11) Uani 1 1 d . U . . .
N2 N 0.7872(7) 0.77883(18) 0.66342(13) 0.058(2) Uani 1 1 d . U . . .
H2N H 0.7955 0.8058 0.6527 0.069 Uiso 1 1 calc R U . . .
C58 C 0.7842(6) 0.7469(2) 0.25770(16) 0.0372(13) Uani 1 1 d . U . . .
H58 H 0.7998 0.7168 0.2675 0.045 Uiso 1 1 calc R U . . .
C86 C -0.0468(5) 0.5404(3) 0.05355(15) 0.0392(13) Uani 1 1 d . U . . .
H86 H -0.0624 0.5493 0.0304 0.047 Uiso 1 1 calc R U . . .
C45 C 0.6297(7) 0.8316(2) 0.72712(19) 0.0459(16) Uani 1 1 d . U . . .
H45 H 0.6104 0.8014 0.7177 0.055 Uiso 1 1 calc R U . . .
C21 C 0.2118(5) 1.1021(2) 0.46350(18) 0.0378(13) Uani 1 1 d . U . . .
H21 H 0.2243 1.1131 0.4862 0.045 Uiso 1 1 calc R U . . .
C87 C -0.0262(5) 0.5754(2) 0.07776(15) 0.0341(12) Uani 1 1 d . U . . .
C32 C 0.8350(7) 0.77546(19) 0.69851(14) 0.0349(14) Uani 1 1 d . U . . .
H32A H 0.9161 0.7569 0.7002 0.042 Uiso 1 1 calc R U . . .
H32B H 0.7704 0.7593 0.7119 0.042 Uiso 1 1 calc R U . . .
N7 N 0.8565(6) 0.0540(3) 0.4234(2) 0.071(2) Uani 1 1 d D U . . .
C66 C 0.1919(7) 0.8147(3) 0.2748(2) 0.0511(17) Uani 1 1 d . U . . .
H66 H 0.1101 0.8299 0.2748 0.061 Uiso 1 1 calc R U . . .
C81 C -0.0204(6) 0.4297(2) 0.10394(18) 0.0399(14) Uani 1 1 d . U . . .
H81 H -0.0059 0.4193 0.1268 0.048 Uiso 1 1 calc R U . . .
C20 C 0.1969(6) 1.1348(2) 0.4367(2) 0.0461(15) Uani 1 1 d . U . . .
H20 H 0.2023 1.1676 0.4412 0.055 Uiso 1 1 calc R U . . .
C65 C 0.2927(7) 0.8357(2) 0.25984(18) 0.0446(15) Uani 1 1 d . U . . .
H65 H 0.2805 0.8658 0.2496 0.054 Uiso 1 1 calc R U . . .
C35 C 1.0839(7) 0.8252(2) 0.69259(17) 0.0450(15) Uani 1 1 d . U . . .
H35 H 1.0713 0.7952 0.6823 0.054 Uiso 1 1 calc R U . . .
C84 C -0.0707(6) 0.4565(3) 0.03661(17) 0.0470(16) Uani 1 1 d . U . . .
H84 H -0.0899 0.4652 0.0136 0.056 Uiso 1 1 calc R U . . .
C59 C 0.8820(7) 0.7698(3) 0.24362(19) 0.0474(16) Uani 1 1 d . U . . .
H59 H 0.9649 0.7555 0.2437 0.057 Uiso 1 1 calc R U . . .
C60 C 0.8637(7) 0.8144(3) 0.22894(19) 0.0494(17) Uani 1 1 d . U . . .
H60 H 0.9335 0.8299 0.2190 0.059 Uiso 1 1 calc R U . . .
C88 C -0.0308(6) 0.6239(3) 0.0689(2) 0.0485(16) Uani 1 1 d . U . . .
H88 H -0.0442 0.6328 0.0457 0.058 Uiso 1 1 calc R U . . .
C42 C 0.6813(8) 0.9193(3) 0.7564(2) 0.061(2) Uani 1 1 d . U . . .
H42 H 0.6981 0.9487 0.7672 0.074 Uiso 1 1 calc R U . . .
O20 O 0.0143(6) 0.5093(3) 0.3676(3) 0.117(3) Uani 1 1 d . U . . .
O17 O 0.2800(10) 0.6863(3) 0.5590(2) 0.127(3) Uani 1 1 d . U . . .
C37 C 1.2212(8) 0.8928(3) 0.7051(2) 0.0581(19) Uani 1 1 d . U . . .
H37 H 1.3012 0.9086 0.7028 0.070 Uiso 1 1 calc R U . . .
C83 C -0.0678(6) 0.4111(3) 0.0446(2) 0.0531(18) Uani 1 1 d . U . . .
H83 H -0.0835 0.3880 0.0274 0.064 Uiso 1 1 calc R U . . .
C82 C -0.0416(6) 0.3972(3) 0.0785(2) 0.0504(16) Uani 1 1 d . U . . .
H82 H -0.0385 0.3646 0.0839 0.060 Uiso 1 1 calc R U . . .
O24 O 0.7069(11) 0.7794(3) 0.3647(2) 0.124(4) Uani 1 1 d . U . . .
C91 C 0.0123(6) 0.5995(3) 0.13716(17) 0.0417(14) Uani 1 1 d . U . . .
H91 H 0.0280 0.5920 0.1605 0.050 Uiso 1 1 calc R U . . .
C89 C -0.0164(7) 0.6578(3) 0.0933(2) 0.0577(18) Uani 1 1 d . U . . .
H89 H -0.0208 0.6900 0.0870 0.069 Uiso 1 1 calc R U . . .
C93 C 0.7550(9) 0.8157(3) 0.3770(2) 0.063(2) Uani 1 1 d . U . . .
H93 H 0.7728 0.8169 0.4009 0.076 Uiso 1 1 calc R U . . .
C36 C 1.2001(8) 0.8478(3) 0.6903(2) 0.0598(19) Uani 1 1 d . U . . .
H36 H 1.2673 0.8332 0.6787 0.072 Uiso 1 1 calc R U . . .
O22 O 0.0714(9) 0.3998(3) 0.3767(3) 0.130(3) Uani 1 1 d . U . . .
C67 C 0.2099(7) 0.7705(3) 0.29004(18) 0.0481(16) Uani 1 1 d . U . . .
H67 H 0.1395 0.7563 0.3006 0.058 Uiso 1 1 calc R U . . .
C44 C 0.5340(8) 0.8571(3) 0.7401(3) 0.067(2) Uani 1 1 d . U . . .
H44 H 0.4485 0.8448 0.7393 0.080 Uiso 1 1 calc R U . . .
N5 N 0.2161(9) 0.7579(4) 0.3832(3) 0.102(3) Uani 1 1 d . U . . .
C90 C 0.0050(7) 0.6453(3) 0.1275(2) 0.0530(17) Uani 1 1 d . U . . .
H90 H 0.0145 0.6693 0.1442 0.064 Uiso 1 1 calc R U . . .
C43 C 0.5597(9) 0.9018(3) 0.7548(3) 0.074(3) Uani 1 1 d . U . . .
H43 H 0.4913 0.9195 0.7635 0.088 Uiso 1 1 calc R U . . .
O19 O 0.1846(7) 0.6407(4) 0.4897(3) 0.133(3) Uani 1 1 d . U . . .
O21 O 0.2209(13) 0.4617(4) 0.42601(18) 0.147(4) Uani 1 1 d . U . . .
C94 C 0.8319(8) 0.8950(3) 0.3748(3) 0.067(2) Uani 1 1 d . U . . .
H94A H 0.8378 0.8910 0.3995 0.101 Uiso 1 1 calc R U . . .
H94B H 0.7733 0.9212 0.3687 0.101 Uiso 1 1 calc R U . . .
H94C H 0.9180 0.9018 0.3669 0.101 Uiso 1 1 calc R U . . .
O25 O 0.8786(7) -0.0180(3) 0.4438(4) 0.195(7) Uani 1 1 d D U . . .
O23 O 0.1251(14) 0.6857(5) 0.3659(4) 0.172(5) Uani 1 1 d D U . . .
C98 C 0.0954(10) 0.7833(4) 0.3837(3) 0.088(3) Uani 1 1 d . U . . .
H98A H 0.0229 0.7611 0.3812 0.132 Uiso 1 1 calc R U . . .
H98B H 0.0896 0.8059 0.3649 0.132 Uiso 1 1 calc R U . . .
H98C H 0.0917 0.8002 0.4053 0.132 Uiso 1 1 calc R U . . .
C99 C 0.8603(8) 0.0098(4) 0.4161(4) 0.102(4) Uani 1 1 d D U . . .
H99 H 0.8511 -0.0020 0.3936 0.123 Uiso 1 1 calc R U . . .
C97 C 0.3330(11) 0.7853(5) 0.3853(3) 0.098(3) Uani 1 1 d . U . . .
H97A H 0.4075 0.7646 0.3900 0.146 Uiso 1 1 calc R U . . .
H97B H 0.3288 0.8085 0.4036 0.146 Uiso 1 1 calc R U . . .
H97C H 0.3423 0.8016 0.3637 0.146 Uiso 1 1 calc R U . . .
C101 C 0.8663(9) 0.0800(6) 0.4520(3) 0.136(6) Uani 1 1 d D U . . .
H10A H 0.8793 0.0650 0.4735 0.164 Uiso 1 1 calc R U . . .
H10B H 0.8601 0.1133 0.4507 0.164 Uiso 1 1 calc R U . . .
C100 C 0.8358(10) 0.0856(5) 0.3922(3) 0.105(4) Uani 1 1 d . U . . .
H10C H 0.7553 0.1035 0.3938 0.157 Uiso 1 1 calc R U . . .
H10D H 0.8298 0.0661 0.3716 0.157 Uiso 1 1 calc R U . . .
H10E H 0.9088 0.1074 0.3912 0.157 Uiso 1 1 calc R U . . .
C96 C 0.215(2) 0.7108(7) 0.3819(11) 0.44(4) Uani 1 1 d D U . . .
H96 H 0.2843 0.6946 0.3936 0.526 Uiso 1 1 calc R U . . .
C95 C 0.763(2) 0.8546(5) 0.3230(3) 0.160(8) Uani 1 1 d . U . . .
H95A H 0.7915 0.8249 0.3132 0.240 Uiso 1 1 calc R U . . .
H95B H 0.8133 0.8806 0.3142 0.240 Uiso 1 1 calc R U . . .
H95C H 0.6709 0.8595 0.3168 0.240 Uiso 1 1 calc R U . . .
C106 C -0.2672(12) 0.3698(6) 0.3633(3) 0.138(6) Uani 1 1 d . U . . .
H10F H -0.2780 0.3966 0.3786 0.206 Uiso 1 1 calc R U . . .
H10G H -0.3070 0.3417 0.3728 0.206 Uiso 1 1 calc R U . . .
H10H H -0.3093 0.3768 0.3410 0.206 Uiso 1 1 calc R U . . .
C102 C -0.0038(12) 0.5459(6) 0.3510(3) 0.126(5) Uani 1 1 d . U . . .
H102 H 0.0724 0.5588 0.3424 0.151 Uiso 1 1 calc R U . . .
C105 C -0.0301(19) 0.3932(9) 0.3673(4) 0.216(10) Uani 1 1 d . U . . .
H105 H -0.0678 0.4231 0.3625 0.259 Uiso 1 1 calc R U . . .
C112 C -0.0891(17) 0.6601(9) 0.4250(6) 0.220(11) Uani 1 1 d . U . . .
H11A H -0.1658 0.6420 0.4304 0.330 Uiso 1 1 calc R U . . .
H11B H -0.0803 0.6595 0.4003 0.330 Uiso 1 1 calc R U . . .
H11C H -0.0984 0.6927 0.4325 0.330 Uiso 1 1 calc R U . . .
C111 C 0.0971(15) 0.6545(6) 0.4736(5) 0.150(7) Uani 1 1 d . U . . .
H111 H 0.0598 0.6823 0.4822 0.179 Uiso 1 1 calc R U . . .
C107 C -0.085(2) 0.3088(8) 0.3514(5) 0.211(9) Uani 1 1 d D U . . .
H10I H -0.0732 0.3058 0.3270 0.316 Uiso 1 1 calc R U . . .
H10J H -0.1534 0.2874 0.3579 0.316 Uiso 1 1 calc R U . . .
H10K H -0.0036 0.3007 0.3642 0.316 Uiso 1 1 calc R U . . .
C108 C 0.229(2) 0.4265(7) 0.4443(4) 0.176(8) Uani 1 1 d . U . . .
H108 H 0.2529 0.3975 0.4345 0.211 Uiso 1 1 calc R U . . .
C104 C -0.113(2) 0.6213(9) 0.3284(6) 0.252(10) Uani 1 1 d . U . . .
H10L H -0.1381 0.6203 0.3040 0.378 Uiso 1 1 calc R U . . .
H10M H -0.0273 0.6356 0.3319 0.378 Uiso 1 1 calc R U . . .
H10N H -0.1765 0.6401 0.3401 0.378 Uiso 1 1 calc R U . . .
C103 C -0.2318(13) 0.5492(6) 0.3459(8) 0.329(15) Uani 1 1 d D U . . .
H10O H -0.3001 0.5717 0.3391 0.493 Uiso 1 1 calc R U . . .
H10P H -0.2392 0.5215 0.3311 0.493 Uiso 1 1 calc R U . . .
H10Q H -0.2410 0.5396 0.3695 0.493 Uiso 1 1 calc R U . . .
N9 N -0.1232(12) 0.3608(6) 0.3597(4) 0.169(6) Uani 1 1 d D U . . .
N12 N 0.0358(14) 0.6375(5) 0.4437(4) 0.140(4) Uani 1 1 d . U . . .
N8 N -0.1100(11) 0.5703(6) 0.3430(4) 0.172(5) Uani 1 1 d D U . . .
N10 N 0.206(2) 0.4267(8) 0.4759(4) 0.257(9) Uani 1 1 d D U . . .
C113 C 0.210(2) 0.3813(10) 0.4970(5) 0.293(15) Uani 1 1 d . U . . .
H11D H 0.1222 0.3686 0.4979 0.440 Uiso 1 1 calc R U . . .
H11E H 0.2453 0.3881 0.5201 0.440 Uiso 1 1 calc R U . . .
H11F H 0.2653 0.3581 0.4864 0.440 Uiso 1 1 calc R U . . .
C114 C 0.100(3) 0.5967(9) 0.4248(7) 0.269(14) Uani 1 1 d . U . . .
H11G H 0.1943 0.5991 0.4282 0.404 Uiso 1 1 calc R U . . .
H11H H 0.0751 0.5987 0.4004 0.404 Uiso 1 1 calc R U . . .
H11I H 0.0709 0.5666 0.4337 0.404 Uiso 1 1 calc R U . . .
C115 C 0.2192(14) 0.7211(4) 0.5614(3) 0.113(5) Uani 1 1 d . U . . .
H115 H 0.2685 0.7461 0.5527 0.135 Uiso 1 1 calc R U . . .
C116 C -0.0080(17) 0.7054(10) 0.5649(6) 0.249(11) Uani 1 1 d D U . . .
H11J H -0.0019 0.6870 0.5440 0.374 Uiso 1 1 calc R U . . .
H11K H -0.0855 0.7253 0.5629 0.374 Uiso 1 1 calc R U . . .
H11L H -0.0137 0.6840 0.5842 0.374 Uiso 1 1 calc R U . . .
C117 C 0.084(3) 0.7847(9) 0.5788(8) 0.359(19) Uani 1 1 d . U . . .
H11M H 0.1460 0.7969 0.5965 0.539 Uiso 1 1 calc R U . . .
H11N H -0.0031 0.7851 0.5870 0.539 Uiso 1 1 calc R U . . .
H11O H 0.0869 0.8045 0.5584 0.539 Uiso 1 1 calc R U . . .
N13 N 0.1184(18) 0.7381(5) 0.5706(5) 0.221(9) Uani 1 1 d D U . . .
N11 N 0.3095(18) 0.5401(5) 0.5723(3) 0.072(4) Uani 0.497(10) 1 d . U P A 1
C109 C 0.307(2) 0.5750(5) 0.5514(4) 0.066(5) Uani 0.497(10) 1 d . U P A 1
H109 H 0.2252 0.5894 0.5467 0.079 Uiso 0.497(10) 1 calc R U P A 1
C125 C 0.180(4) 0.5239(18) 0.5834(12) 0.25(2) Uani 0.497(10) 1 d . U P A 1
H12I H 0.1924 0.4973 0.5991 0.373 Uiso 0.497(10) 1 calc R U P A 1
H12J H 0.1377 0.5498 0.5948 0.373 Uiso 0.497(10) 1 calc R U P A 1
H12K H 0.1256 0.5140 0.5635 0.373 Uiso 0.497(10) 1 calc R U P A 1
N11A N 0.468(3) 0.5197(6) 0.5376(6) 0.161(13) Uani 0.503(10) 1 d . U P A 2
C10A C 0.446(3) 0.5617(7) 0.5227(5) 0.120(12) Uani 0.503(10) 1 d . U P A 2
H10R H 0.4672 0.5654 0.4998 0.144 Uiso 0.503(10) 1 calc R U P A 2
C126 C 0.533(7) 0.4824(14) 0.5211(15) 0.35(3) Uani 0.503(10) 1 d . U P A 2
H12D H 0.5395 0.4549 0.5361 0.527 Uiso 0.503(10) 1 calc R U P A 2
H12E H 0.4847 0.4741 0.4999 0.527 Uiso 0.503(10) 1 calc R U P A 2
H12F H 0.6205 0.4928 0.5161 0.527 Uiso 0.503(10) 1 calc R U P A 2
O18 O 0.4037(6) 0.59306(17) 0.53610(14) 0.0626(15) Uani 1 1 d . U . . .
C110 C 0.4386(15) 0.5175(4) 0.5790(4) 0.135(5) Uani 1 1 d . U . . .
H11P H 0.4348 0.4848 0.5711 0.202 Uiso 1 1 calc R U . A 1
H11Q H 0.4620 0.5181 0.6035 0.202 Uiso 1 1 calc R U . A 1
H11R H 0.5038 0.5347 0.5669 0.202 Uiso 1 1 calc R U . A 1
C124 C 0.130(5) 0.4661(12) 0.4909(8) 0.47(2) Uani 1 1 d D U . . .
H12A H 0.1226 0.4603 0.5152 0.708 Uiso 1 1 calc R U . . .
H12B H 0.1756 0.4960 0.4878 0.708 Uiso 1 1 calc R U . . .
H12C H 0.0438 0.4677 0.4794 0.708 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
Cd3 O12 2.207(4) . ?
Cd3 O14 2.216(4) . ?
Cd3 O8 2.283(4) 3_666 ?
Cd3 O16 2.303(3) 1_655 ?
Cd3 O15 2.371(4) 1_655 ?
Cd3 O7 2.503(4) 3_666 ?
Cd3 C74 2.668(5) 1_655 ?
Cd3 C28 2.736(5) 3_666 ?
Cd1 O10 2.165(4) . ?
Cd1 O2 2.201(4) . ?
Cd1 O6 2.213(4) . ?
Cd1 O4 2.276(4) 1_655 ?
Cd1 O3 2.429(4) 1_655 ?
Cd1 C8 2.690(5) 1_655 ?
Cd2 O9 2.211(4) . ?
Cd2 O1 2.247(4) . ?
Cd2 O19 2.269(7) . ?
Cd2 O5 2.277(5) . ?
Cd2 O18 2.285(5) . ?
Cd2 O17 2.302(6) . ?
Cd4 O11 2.208(4) . ?
Cd4 O13 2.208(5) . ?
Cd4 O21 2.275(7) . ?
Cd4 O22 2.286(7) . ?
Cd4 O20 2.298(7) . ?
Cd4 O7 2.329(4) 3_666 ?
O16 C74 1.261(6) . ?
O16 Cd3 2.303(3) 1_455 ?
O12 C51 1.245(6) . ?
O4 C8 1.255(6) . ?
O4 Cd1 2.277(3) 1_455 ?
O8 C28 1.249(7) . ?
O8 Cd3 2.284(4) 3_666 ?
O11 C51 1.270(7) . ?
O14 C70 1.245(7) . ?
O15 C74 1.255(6) . ?
O15 Cd3 2.371(4) 1_455 ?
O7 C28 1.282(7) . ?
O7 Cd4 2.329(4) 3_666 ?
O7 Cd3 2.503(4) 3_666 ?
O2 C1 1.244(7) . ?
O10 C47 1.246(7) . ?
O9 C47 1.253(7) . ?
O1 C1 1.252(7) . ?
O5 C24 1.247(7) . ?
O6 C24 1.243(8) . ?
O3 C8 1.258(7) . ?
O3 Cd1 2.429(4) 1_455 ?
C77 C71 1.385(7) . ?
C77 C76 1.401(7) . ?
C77 H77 0.9500 . ?
C73 C75 1.382(7) . ?
C73 C72 1.395(7) . ?
C73 C74 1.503(6) . ?
N1 C4 1.371(7) . ?
N1 C9 1.454(6) . ?
N1 H1N 0.8800 . ?
C74 Cd3 2.668(5) 1_455 ?
N4 C76 1.386(7) . ?
N4 C78 1.459(6) . ?
N4 H4N 0.8800 . ?
C71 C72 1.393(7) . ?
C71 C70 1.506(7) . ?
O13 C70 1.260(8) . ?
C50 C49 1.390(7) . ?
C50 C52 1.391(7) . ?
C50 C51 1.495(6) . ?
C1 C2 1.503(7) . ?
C48 C54 1.384(7) . ?
C48 C49 1.399(7) . ?
C48 C47 1.514(7) . ?
C49 H49 0.9500 . ?
C4 C3 1.405(7) . ?
C4 C5 1.406(7) . ?
C28 C27 1.494(7) . ?
C28 Cd3 2.736(5) 3_666 ?
C25 C31 1.374(7) . ?
C25 C26 1.385(8) . ?
C25 C24 1.507(7) . ?
C52 C53 1.395(7) . ?
C52 H52 0.9500 . ?
N3 C53 1.382(7) . ?
N3 C55 1.456(7) . ?
N3 H3N 0.8800 . ?
C76 C75 1.398(7) . ?
C75 H75 0.9500 . ?
C5 C6 1.379(7) . ?
C5 H5 0.9500 . ?
C72 H72 0.9500 . ?
C26 C27 1.392(7) . ?
C26 H26 0.9500 . ?
C6 C7 1.400(7) . ?
C6 C8 1.501(7) . ?
C8 Cd1 2.690(5) 1_455 ?
C53 C54 1.405(7) . ?
C2 C7 1.387(7) . ?
C2 C3 1.387(7) . ?
C29 C30 1.390(7) . ?
C29 C27 1.401(7) . ?
C29 H29 0.9500 . ?
C54 H54 0.9500 . ?
C3 H3 0.9500 . ?
C40 C39 1.381(9) . ?
C40 C41 1.386(9) . ?
C40 H40 0.9500 . ?
C10 C23 1.403(7) . ?
C10 C11 1.414(7) . ?
C10 C9 1.519(7) . ?
C46 C33 1.405(9) . ?
C46 C41 1.435(8) . ?
C46 C45 1.436(9) . ?
C56 C69 1.404(8) . ?
C56 C57 1.415(8) . ?
C56 C55 1.515(7) . ?
C57 C62 1.431(8) . ?
C57 C58 1.432(8) . ?
C39 C34 1.435(7) . ?
C39 C38 1.439(9) . ?
C30 N2 1.384(7) . ?
C30 C31 1.400(7) . ?
C31 H31 0.9500 . ?
C62 C63 1.400(9) . ?
C62 C61 1.421(9) . ?
C69 C68 1.437(8) . ?
C69 C64 1.439(8) . ?
C11 C16 1.434(7) . ?
C11 C12 1.438(8) . ?
C23 C22 1.429(8) . ?
C23 C18 1.448(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C7 H7 0.9500 . ?
C34 C33 1.412(8) . ?
C34 C35 1.418(9) . ?
C33 C32 1.513(7) . ?
C18 C17 1.381(9) . ?
C18 C19 1.422(8) . ?
C12 C13 1.364(8) . ?
C12 H12 0.9500 . ?
C64 C63 1.391(9) . ?
C64 C65 1.423(9) . ?
N6 C93 1.308(10) . ?
N6 C95 1.429(13) . ?
N6 C94 1.429(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C13 C14 1.404(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.357(10) . ?
C14 H14 0.9500 . ?
C63 H63 0.9500 . ?
C41 C42 1.422(10) . ?
C79 C80 1.403(8) . ?
C79 C92 1.409(9) . ?
C79 C78 1.510(7) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C68 C67 1.353(10) . ?
C68 H68 0.9500 . ?
C16 C17 1.400(9) . ?
C16 C15 1.426(9) . ?
C22 C21 1.358(8) . ?
C22 H22 0.9500 . ?
C19 C20 1.358(10) . ?
C19 H19 0.9500 . ?
C85 C86 1.385(10) . ?
C85 C84 1.440(9) . ?
C85 C80 1.441(8) . ?
C15 H15 0.9500 . ?
C38 C37 1.333(11) . ?
C38 H38 0.9500 . ?
C17 H17 0.9500 . ?
C80 C81 1.437(9) . ?
C61 C60 1.359(10) . ?
C61 H61 0.9500 . ?
C92 C91 1.435(9) . ?
C92 C87 1.437(8) . ?
N2 C32 1.445(7) . ?
N2 H2N 0.8800 . ?
C58 C59 1.350(9) . ?
C58 H58 0.9500 . ?
C86 C87 1.388(9) . ?
C86 H86 0.9500 . ?
C45 C44 1.351(11) . ?
C45 H45 0.9500 . ?
C21 C20 1.409(10) . ?
C21 H21 0.9500 . ?
C87 C88 1.421(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
N7 C99 1.287(12) . ?
N7 C101 1.350(11) . ?
N7 C100 1.526(14) . ?
C66 C65 1.366(11) . ?
C66 C67 1.400(11) . ?
C66 H66 0.9500 . ?
C81 C82 1.372(10) . ?
C81 H81 0.9500 . ?
C20 H20 0.9500 . ?
C65 H65 0.9500 . ?
C35 C36 1.371(11) . ?
C35 H35 0.9500 . ?
C84 C83 1.328(11) . ?
C84 H84 0.9500 . ?
C59 C60 1.400(10) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C88 C89 1.362(11) . ?
C88 H88 0.9500 . ?
C42 C43 1.350(12) . ?
C42 H42 0.9500 . ?
O20 C102 1.238(18) . ?
O17 C115 1.180(11) . ?
C37 C36 1.417(11) . ?
C37 H37 0.9500 . ?
C83 C82 1.402(11) . ?
C83 H83 0.9500 . ?
C82 H82 0.9500 . ?
O24 C93 1.232(10) . ?
C91 C90 1.357(10) . ?
C91 H91 0.9500 . ?
C89 C90 1.399(12) . ?
C89 H89 0.9500 . ?
C93 H93 0.9500 . ?
C36 H36 0.9500 . ?
O22 C105 1.109(17) . ?
C67 H67 0.9500 . ?
C44 C43 1.416(13) . ?
C44 H44 0.9500 . ?
N5 C96 1.34(2) . ?
N5 C97 1.437(15) . ?
N5 C98 1.444(12) . ?
C90 H90 0.9500 . ?
C43 H43 0.9500 . ?
O19 C111 1.142(17) . ?
O21 C108 1.236(18) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
O25 C99 1.351(13) . ?
O23 C96 1.304(17) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C101 H10A 0.9500 . ?
C101 H10B 0.9500 . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C96 H96 0.9500 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C106 N9 1.526(18) . ?
C106 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C102 N8 1.319(15) . ?
C102 H102 0.9500 . ?
C105 N9 1.353(19) . ?
C105 H105 0.9500 . ?
C112 N12 1.58(2) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C111 N12 1.393(18) . ?
C111 H111 0.9500 . ?
C107 N9 1.570(16) . ?
C107 H10I 0.9800 . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C108 N10 1.281(16) . ?
C108 H108 0.9500 . ?
C104 N8 1.56(3) . ?
C104 H10L 0.9800 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C103 N8 1.406(16) . ?
C103 H10O 0.9800 . ?
C103 H10P 0.9800 . ?
C103 H10Q 0.9800 . ?
N12 C114 1.55(2) . ?
N10 C113 1.53(3) . ?
N10 C124 1.507(17) . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C114 H11G 0.9800 . ?
C114 H11H 0.9800 . ?
C114 H11I 0.9800 . ?
C115 N13 1.223(15) . ?
C115 H115 0.9500 . ?
C116 N13 1.608(17) . ?
C116 H11J 0.9800 . ?
C116 H11K 0.9800 . ?
C116 H11L 0.9800 . ?
C117 N13 1.41(2) . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
N11 C109 1.289(19) . ?
N11 C110 1.49(2) . ?
N11 C125 1.51(3) . ?
C109 O18 1.302(17) . ?
C109 H109 0.9500 . ?
C125 H12I 0.9800 . ?
C125 H12J 0.9800 . ?
C125 H12K 0.9800 . ?
N11A C10A 1.34(3) . ?
N11A C126 1.43(5) . ?
N11A C110 1.68(3) . ?
C10A O18 1.137(19) . ?
C10A H10R 0.9500 . ?
C126 H12D 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
C110 H11P 0.9800 . ?
C110 H11Q 0.9800 . ?
C110 H11R 0.9800 . ?
C124 H12A 0.9800 . ?
C124 H12B 0.9800 . ?
C124 H12C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Cd3 O14 97.89(16) . . ?
O12 Cd3 O8 147.19(14) . 3_666 ?
O14 Cd3 O8 91.32(14) . 3_666 ?
O12 Cd3 O16 100.21(15) . 1_655 ?
O14 Cd3 O16 92.85(13) . 1_655 ?
O8 Cd3 O16 110.75(14) 3_666 1_655 ?
O12 Cd3 O15 96.62(16) . 1_655 ?
O14 Cd3 O15 147.78(14) . 1_655 ?
O8 Cd3 O15 91.86(14) 3_666 1_655 ?
O16 Cd3 O15 56.23(12) 1_655 1_655 ?
O12 Cd3 O7 92.57(14) . 3_666 ?
O14 Cd3 O7 109.56(14) . 3_666 ?
O8 Cd3 O7 54.78(13) 3_666 3_666 ?
O16 Cd3 O7 152.45(13) 1_655 3_666 ?
O15 Cd3 O7 98.33(13) 1_655 3_666 ?
O12 Cd3 C74 99.68(16) . 1_655 ?
O14 Cd3 C74 120.56(15) . 1_655 ?
O8 Cd3 C74 102.52(14) 3_666 1_655 ?
O16 Cd3 C74 28.19(14) 1_655 1_655 ?
O15 Cd3 C74 28.05(14) 1_655 1_655 ?
O7 Cd3 C74 125.69(14) 3_666 1_655 ?
O12 Cd3 C28 120.34(16) . 3_666 ?
O14 Cd3 C28 100.96(15) . 3_666 ?
O8 Cd3 C28 26.92(15) 3_666 3_666 ?
O16 Cd3 C28 134.25(15) 1_655 3_666 ?
O15 Cd3 C28 96.20(15) 1_655 3_666 ?
O7 Cd3 C28 27.87(15) 3_666 3_666 ?
C74 Cd3 C28 117.04(16) 1_655 3_666 ?
O10 Cd1 O2 102.68(18) . . ?
O10 Cd1 O6 136.86(17) . . ?
O2 Cd1 O6 98.76(18) . . ?
O10 Cd1 O4 110.92(16) . 1_655 ?
O2 Cd1 O4 93.27(14) . 1_655 ?
O6 Cd1 O4 104.65(17) . 1_655 ?
O10 Cd1 O3 92.98(17) . 1_655 ?
O2 Cd1 O3 148.63(15) . 1_655 ?
O6 Cd1 O3 87.45(18) . 1_655 ?
O4 Cd1 O3 55.54(13) 1_655 1_655 ?
O10 Cd1 C8 104.00(16) . 1_655 ?
O2 Cd1 C8 120.86(16) . 1_655 ?
O6 Cd1 C8 96.17(17) . 1_655 ?
O4 Cd1 C8 27.71(15) 1_655 1_655 ?
O3 Cd1 C8 27.85(15) 1_655 1_655 ?
O9 Cd2 O1 97.80(19) . . ?
O9 Cd2 O19 88.4(3) . . ?
O1 Cd2 O19 89.7(3) . . ?
O9 Cd2 O5 94.10(17) . . ?
O1 Cd2 O5 94.60(18) . . ?
O19 Cd2 O5 174.7(3) . . ?
O9 Cd2 O18 93.48(19) . . ?
O1 Cd2 O18 168.2(2) . . ?
O19 Cd2 O18 87.0(3) . . ?
O5 Cd2 O18 88.2(2) . . ?
O9 Cd2 O17 174.8(3) . . ?
O1 Cd2 O17 83.4(2) . . ?
O19 Cd2 O17 86.5(4) . . ?
O5 Cd2 O17 90.9(3) . . ?
O18 Cd2 O17 85.0(2) . . ?
O11 Cd4 O13 109.1(2) . . ?
O11 Cd4 O21 87.4(3) . . ?
O13 Cd4 O21 163.3(3) . . ?
O11 Cd4 O22 167.7(3) . . ?
O13 Cd4 O22 81.6(3) . . ?
O21 Cd4 O22 81.7(4) . . ?
O11 Cd4 O20 87.1(2) . . ?
O13 Cd4 O20 84.8(3) . . ?
O21 Cd4 O20 93.6(4) . . ?
O22 Cd4 O20 88.0(3) . . ?
O11 Cd4 O7 91.12(15) . 3_666 ?
O13 Cd4 O7 84.81(17) . 3_666 ?
O21 Cd4 O7 97.9(3) . 3_666 ?
O22 Cd4 O7 95.9(3) . 3_666 ?
O20 Cd4 O7 168.3(3) . 3_666 ?
C74 O16 Cd3 92.2(3) . 1_455 ?
C51 O12 Cd3 136.4(3) . . ?
C8 O4 Cd1 94.8(3) . 1_455 ?
C28 O8 Cd3 97.2(3) . 3_666 ?
C51 O11 Cd4 132.4(3) . . ?
C70 O14 Cd3 116.4(4) . . ?
C74 O15 Cd3 89.3(3) . 1_455 ?
C28 O7 Cd4 123.0(4) . 3_666 ?
C28 O7 Cd3 86.2(3) . 3_666 ?
Cd4 O7 Cd3 97.61(14) 3_666 3_666 ?
C1 O2 Cd1 113.7(4) . . ?
C47 O10 Cd1 141.1(4) . . ?
C47 O9 Cd2 128.0(4) . . ?
C1 O1 Cd2 163.0(4) . . ?
C24 O5 Cd2 130.6(4) . . ?
C24 O6 Cd1 107.6(4) . . ?
C8 O3 Cd1 87.7(3) . 1_455 ?
C71 C77 C76 120.4(4) . . ?
C71 C77 H77 119.8 . . ?
C76 C77 H77 119.8 . . ?
C75 C73 C72 120.1(4) . . ?
C75 C73 C74 120.5(4) . . ?
C72 C73 C74 119.5(4) . . ?
C4 N1 C9 123.3(4) . . ?
C4 N1 H1N 118.4 . . ?
C9 N1 H1N 118.4 . . ?
O15 C74 O16 122.3(4) . . ?
O15 C74 C73 119.2(4) . . ?
O16 C74 C73 118.5(4) . . ?
O15 C74 Cd3 62.7(2) . 1_455 ?
O16 C74 Cd3 59.6(2) . 1_455 ?
C73 C74 Cd3 178.1(3) . 1_455 ?
C76 N4 C78 121.0(4) . . ?
C76 N4 H4N 119.5 . . ?
C78 N4 H4N 119.5 . . ?
C77 C71 C72 120.8(4) . . ?
C77 C71 C70 119.0(4) . . ?
C72 C71 C70 120.1(5) . . ?
C70 O13 Cd4 148.3(5) . . ?
C49 C50 C52 121.2(4) . . ?
C49 C50 C51 119.5(4) . . ?
C52 C50 C51 119.1(4) . . ?
O2 C1 O1 123.8(5) . . ?
O2 C1 C2 118.2(5) . . ?
O1 C1 C2 118.0(5) . . ?
C54 C48 C49 120.7(5) . . ?
C54 C48 C47 118.9(5) . . ?
C49 C48 C47 120.3(5) . . ?
O14 C70 O13 124.1(5) . . ?
O14 C70 C71 118.2(5) . . ?
O13 C70 C71 117.6(5) . . ?
C50 C49 C48 118.4(4) . . ?
C50 C49 H49 120.8 . . ?
C48 C49 H49 120.8 . . ?
N1 C4 C3 122.9(4) . . ?
N1 C4 C5 118.8(4) . . ?
C3 C4 C5 118.2(5) . . ?
O8 C28 O7 121.8(5) . . ?
O8 C28 C27 118.7(5) . . ?
O7 C28 C27 119.5(5) . . ?
O8 C28 Cd3 55.9(3) . 3_666 ?
O7 C28 Cd3 65.9(3) . 3_666 ?
C27 C28 Cd3 174.3(4) . 3_666 ?
C31 C25 C26 121.0(5) . . ?
C31 C25 C24 117.9(5) . . ?
C26 C25 C24 121.0(5) . . ?
O12 C51 O11 125.3(5) . . ?
O12 C51 C50 117.7(5) . . ?
O11 C51 C50 117.0(4) . . ?
C50 C52 C53 120.3(4) . . ?
C50 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C53 N3 C55 122.4(4) . . ?
C53 N3 H3N 118.8 . . ?
C55 N3 H3N 118.8 . . ?
N4 C76 C75 120.3(4) . . ?
N4 C76 C77 121.5(4) . . ?
C75 C76 C77 118.3(5) . . ?
C73 C75 C76 121.3(4) . . ?
C73 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C71 C72 C73 119.1(5) . . ?
C71 C72 H72 120.5 . . ?
C73 C72 H72 120.5 . . ?
C25 C26 C27 118.7(5) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 C8 119.6(4) . . ?
C7 C6 C8 120.1(5) . . ?
O4 C8 O3 121.9(5) . . ?
O4 C8 C6 118.6(5) . . ?
O3 C8 C6 119.5(5) . . ?
O4 C8 Cd1 57.5(2) . 1_455 ?
O3 C8 Cd1 64.4(3) . 1_455 ?
C6 C8 Cd1 174.9(4) . 1_455 ?
N3 C53 C52 123.2(5) . . ?
N3 C53 C54 118.4(5) . . ?
C52 C53 C54 118.4(5) . . ?
C7 C2 C3 120.9(5) . . ?
C7 C2 C1 120.2(5) . . ?
C3 C2 C1 118.9(5) . . ?
C30 C29 C27 119.9(5) . . ?
C30 C29 H29 120.0 . . ?
C27 C29 H29 120.0 . . ?
C26 C27 C29 120.7(5) . . ?
C26 C27 C28 121.2(5) . . ?
C29 C27 C28 118.1(5) . . ?
C48 C54 C53 120.8(5) . . ?
C48 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C39 C40 C41 121.5(5) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C23 C10 C11 120.1(5) . . ?
C23 C10 C9 121.3(5) . . ?
C11 C10 C9 118.6(5) . . ?
C33 C46 C41 120.1(6) . . ?
C33 C46 C45 122.7(6) . . ?
C41 C46 C45 117.2(6) . . ?
O6 C24 O5 123.0(5) . . ?
O6 C24 C25 117.2(5) . . ?
O5 C24 C25 119.7(5) . . ?
C69 C56 C57 120.2(5) . . ?
C69 C56 C55 119.5(5) . . ?
C57 C56 C55 120.4(5) . . ?
C56 C57 C62 119.8(5) . . ?
C56 C57 C58 123.3(5) . . ?
C62 C57 C58 116.9(5) . . ?
C40 C39 C34 120.2(6) . . ?
C40 C39 C38 121.2(5) . . ?
C34 C39 C38 118.6(6) . . ?
N2 C30 C29 122.6(5) . . ?
N2 C30 C31 118.6(5) . . ?
C29 C30 C31 118.8(5) . . ?
C25 C31 C30 120.8(5) . . ?
C25 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C63 C62 C61 121.3(6) . . ?
C63 C62 C57 119.3(5) . . ?
C61 C62 C57 119.4(6) . . ?
C56 C69 C68 123.0(5) . . ?
C56 C69 C64 119.7(5) . . ?
C68 C69 C64 117.3(5) . . ?
C10 C11 C16 120.3(5) . . ?
C10 C11 C12 122.4(5) . . ?
C16 C11 C12 117.3(5) . . ?
C10 C23 C22 123.8(5) . . ?
C10 C23 C18 119.4(5) . . ?
C22 C23 C18 116.7(5) . . ?
O10 C47 O9 126.0(5) . . ?
O10 C47 C48 116.3(5) . . ?
O9 C47 C48 117.7(5) . . ?
N1 C9 C10 110.1(4) . . ?
N1 C9 H9A 109.6 . . ?
C10 C9 H9A 109.6 . . ?
N1 C9 H9B 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
C2 C7 C6 119.1(5) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C33 C34 C35 123.1(5) . . ?
C33 C34 C39 118.9(6) . . ?
C35 C34 C39 118.0(6) . . ?
C46 C33 C34 119.9(5) . . ?
C46 C33 C32 119.6(5) . . ?
C34 C33 C32 120.5(6) . . ?
C17 C18 C19 121.7(5) . . ?
C17 C18 C23 119.2(5) . . ?
C19 C18 C23 119.0(6) . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C63 C64 C65 121.2(6) . . ?
C63 C64 C69 119.5(5) . . ?
C65 C64 C69 119.3(6) . . ?
C93 N6 C95 122.9(8) . . ?
C93 N6 C94 121.8(7) . . ?
C95 N6 C94 115.3(8) . . ?
N3 C55 C56 110.6(4) . . ?
N3 C55 H55A 109.5 . . ?
C56 C55 H55A 109.5 . . ?
N3 C55 H55B 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C12 C13 C14 121.5(6) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 119.7(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C64 C63 C62 121.5(5) . . ?
C64 C63 H63 119.3 . . ?
C62 C63 H63 119.3 . . ?
C40 C41 C42 121.7(6) . . ?
C40 C41 C46 119.1(6) . . ?
C42 C41 C46 119.2(6) . . ?
C80 C79 C92 120.9(5) . . ?
C80 C79 C78 118.9(6) . . ?
C92 C79 C78 120.2(5) . . ?
N4 C78 C79 110.7(4) . . ?
N4 C78 H78A 109.5 . . ?
C79 C78 H78A 109.5 . . ?
N4 C78 H78B 109.5 . . ?
C79 C78 H78B 109.5 . . ?
H78A C78 H78B 108.1 . . ?
C67 C68 C69 120.7(6) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C17 C16 C15 122.4(5) . . ?
C17 C16 C11 118.4(5) . . ?
C15 C16 C11 119.2(6) . . ?
C21 C22 C23 121.9(6) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C20 C19 C18 121.5(6) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C86 C85 C84 123.1(6) . . ?
C86 C85 C80 118.6(6) . . ?
C84 C85 C80 118.3(6) . . ?
C14 C15 C16 121.4(6) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C37 C38 C39 121.5(7) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C18 C17 C16 122.4(5) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C79 C80 C81 123.4(6) . . ?
C79 C80 C85 119.4(6) . . ?
C81 C80 C85 117.2(6) . . ?
C60 C61 C62 121.1(6) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 H61 119.5 . . ?
C79 C92 C91 123.7(6) . . ?
C79 C92 C87 119.3(5) . . ?
C91 C92 C87 117.0(6) . . ?
C30 N2 C32 122.9(5) . . ?
C30 N2 H2N 118.6 . . ?
C32 N2 H2N 118.6 . . ?
C59 C58 C57 121.5(6) . . ?
C59 C58 H58 119.3 . . ?
C57 C58 H58 119.3 . . ?
C87 C86 C85 122.9(6) . . ?
C87 C86 H86 118.5 . . ?
C85 C86 H86 118.5 . . ?
C44 C45 C46 121.4(7) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C22 C21 C20 120.9(6) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C86 C87 C88 121.7(6) . . ?
C86 C87 C92 118.8(6) . . ?
C88 C87 C92 119.5(6) . . ?
N2 C32 C33 109.3(4) . . ?
N2 C32 H32A 109.8 . . ?
C33 C32 H32A 109.8 . . ?
N2 C32 H32B 109.8 . . ?
C33 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
C99 N7 C101 135.9(13) . . ?
C99 N7 C100 113.6(11) . . ?
C101 N7 C100 110.6(11) . . ?
C65 C66 C67 119.6(7) . . ?
C65 C66 H66 120.2 . . ?
C67 C66 H66 120.2 . . ?
C82 C81 C80 120.7(7) . . ?
C82 C81 H81 119.6 . . ?
C80 C81 H81 119.6 . . ?
C19 C20 C21 119.8(6) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C66 C65 C64 121.0(7) . . ?
C66 C65 H65 119.5 . . ?
C64 C65 H65 119.5 . . ?
C36 C35 C34 121.0(7) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C83 C84 C85 122.4(7) . . ?
C83 C84 H84 118.8 . . ?
C85 C84 H84 118.8 . . ?
C58 C59 C60 121.4(7) . . ?
C58 C59 H59 119.3 . . ?
C60 C59 H59 119.3 . . ?
C61 C60 C59 119.8(6) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C89 C88 C87 120.6(7) . . ?
C89 C88 H88 119.7 . . ?
C87 C88 H88 119.7 . . ?
C43 C42 C41 121.3(8) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C102 O20 Cd4 125.2(8) . . ?
C115 O17 Cd2 123.8(7) . . ?
C38 C37 C36 120.2(7) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C84 C83 C82 119.9(7) . . ?
C84 C83 H83 120.0 . . ?
C82 C83 H83 120.0 . . ?
C81 C82 C83 121.5(7) . . ?
C81 C82 H82 119.3 . . ?
C83 C82 H82 119.3 . . ?
C90 C91 C92 121.3(7) . . ?
C90 C91 H91 119.4 . . ?
C92 C91 H91 119.4 . . ?
C88 C89 C90 120.4(8) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 H89 119.8 . . ?
O24 C93 N6 123.9(9) . . ?
O24 C93 H93 118.0 . . ?
N6 C93 H93 118.0 . . ?
C35 C36 C37 120.8(8) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C105 O22 Cd4 128.9(13) . . ?
C68 C67 C66 122.1(7) . . ?
C68 C67 H67 118.9 . . ?
C66 C67 H67 118.9 . . ?
C45 C44 C43 120.8(7) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C96 N5 C97 123.5(12) . . ?
C96 N5 C98 119.6(13) . . ?
C97 N5 C98 116.9(11) . . ?
C91 C90 C89 121.1(7) . . ?
C91 C90 H90 119.5 . . ?
C89 C90 H90 119.5 . . ?
C42 C43 C44 120.1(8) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C111 O19 Cd2 139.8(11) . . ?
C108 O21 Cd4 127.4(11) . . ?
N6 C94 H94A 109.5 . . ?
N6 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
N6 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N5 C98 H98A 109.5 . . ?
N5 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
N5 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N7 C99 O25 113.3(12) . . ?
N7 C99 H99 123.3 . . ?
O25 C99 H99 123.3 . . ?
N5 C97 H97A 109.5 . . ?
N5 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
N5 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
N7 C101 H10A 120.0 . . ?
N7 C101 H10B 120.0 . . ?
H10A C101 H10B 120.0 . . ?
N7 C100 H10C 109.5 . . ?
N7 C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
N7 C100 H10E 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
N5 C96 O23 124.8(18) . . ?
N5 C96 H96 117.6 . . ?
O23 C96 H96 117.6 . . ?
N6 C95 H95A 109.5 . . ?
N6 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
N6 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N9 C106 H10F 109.5 . . ?
N9 C106 H10G 109.5 . . ?
H10F C106 H10G 109.5 . . ?
N9 C106 H10H 109.5 . . ?
H10F C106 H10H 109.5 . . ?
H10G C106 H10H 109.5 . . ?
O20 C102 N8 131.6(17) . . ?
O20 C102 H102 114.2 . . ?
N8 C102 H102 114.2 . . ?
O22 C105 N9 147(3) . . ?
O22 C105 H105 106.6 . . ?
N9 C105 H105 106.6 . . ?
N12 C112 H11A 109.5 . . ?
N12 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
N12 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
O19 C111 N12 131.0(18) . . ?
O19 C111 H111 114.5 . . ?
N12 C111 H111 114.5 . . ?
N9 C107 H10I 109.5 . . ?
N9 C107 H10J 109.5 . . ?
H10I C107 H10J 109.5 . . ?
N9 C107 H10K 109.5 . . ?
H10I C107 H10K 109.5 . . ?
H10J C107 H10K 109.5 . . ?
O21 C108 N10 123.7(18) . . ?
O21 C108 H108 118.1 . . ?
N10 C108 H108 118.1 . . ?
N8 C104 H10L 109.5 . . ?
N8 C104 H10M 109.5 . . ?
H10L C104 H10M 109.5 . . ?
N8 C104 H10N 109.5 . . ?
H10L C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
N8 C103 H10O 109.5 . . ?
N8 C103 H10P 109.5 . . ?
H10O C103 H10P 109.5 . . ?
N8 C103 H10Q 109.5 . . ?
H10O C103 H10Q 109.5 . . ?
H10P C103 H10Q 109.5 . . ?
C105 N9 C106 124(2) . . ?
C105 N9 C107 120.0(19) . . ?
C106 N9 C107 115.9(14) . . ?
C111 N12 C114 118.7(17) . . ?
C111 N12 C112 124.9(16) . . ?
C114 N12 C112 116.0(17) . . ?
C102 N8 C103 119.6(18) . . ?
C102 N8 C104 125.0(17) . . ?
C103 N8 C104 115.2(14) . . ?
C108 N10 C113 121(2) . . ?
C108 N10 C124 121.0(19) . . ?
C113 N10 C124 114.4(17) . . ?
N10 C113 H11D 109.5 . . ?
N10 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
N10 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
N12 C114 H11G 109.5 . . ?
N12 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
N12 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
O17 C115 N13 145.2(15) . . ?
O17 C115 H115 107.4 . . ?
N13 C115 H115 107.4 . . ?
N13 C116 H11J 109.5 . . ?
N13 C116 H11K 109.5 . . ?
H11J C116 H11K 109.5 . . ?
N13 C116 H11L 109.5 . . ?
H11J C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
N13 C117 H11M 109.5 . . ?
N13 C117 H11N 109.5 . . ?
H11M C117 H11N 109.5 . . ?
N13 C117 H11O 109.5 . . ?
H11M C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
C115 N13 C117 132(2) . . ?
C115 N13 C116 115.6(16) . . ?
C117 N13 C116 111(2) . . ?
C109 N11 C110 115.3(16) . . ?
C109 N11 C125 116(2) . . ?
C110 N11 C125 128(2) . . ?
N11 C109 O18 127.9(19) . . ?
N11 C109 H109 116.1 . . ?
O18 C109 H109 116.1 . . ?
N11 C125 H12I 109.5 . . ?
N11 C125 H12J 109.5 . . ?
H12I C125 H12J 109.5 . . ?
N11 C125 H12K 109.5 . . ?
H12I C125 H12K 109.5 . . ?
H12J C125 H12K 109.5 . . ?
C10A N11A C126 122(3) . . ?
C10A N11A C110 115.0(17) . . ?
C126 N11A C110 122(3) . . ?
O18 C10A N11A 124(2) . . ?
O18 C10A H10R 118.2 . . ?
N11A C10A H10R 118.2 . . ?
N11A C126 H12D 109.5 . . ?
N11A C126 H12E 109.5 . . ?
H12D C126 H12E 109.5 . . ?
N11A C126 H12F 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
C10A O18 Cd2 122.3(12) . . ?
C109 O18 Cd2 119.8(9) . . ?
N11 C110 H11P 109.5 . . ?
N11 C110 H11Q 109.5 . . ?
H11P C110 H11Q 109.5 . . ?
N11 C110 H11R 109.5 . . ?
H11P C110 H11R 109.5 . . ?
H11Q C110 H11R 109.5 . . ?
N10 C124 H12A 109.5 . . ?
N10 C124 H12B 109.5 . . ?
H12A C124 H12B 109.5 . . ?
N10 C124 H12C 109.5 . . ?
H12A C124 H12C 109.5 . . ?
H12B C124 H12C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1N O25 0.88 1.97 2.848(8) 171.8 1_465
N3 H3N O24 0.88 2.18 2.976(8) 150.0 .
C54 H54 O24 0.95 2.51 3.299(8) 140.6 .
C106 H10F N11 0.98 2.68 3.65(2) 171.2 3_566
C106 H10H O15 0.98 2.60 3.349(13) 133.8 .
C105 H105 O20 0.95 2.60 3.33(2) 134.4 .
C104 H10M O23 0.98 2.46 3.34(3) 149.7 .
C103 H10P O15 0.98 2.41 3.327(15) 156.0 .
C113 H11F O5 0.98 2.26 3.22(2) 169.2 3_666
C115 H115 O1 0.95 2.43 2.989(11) 117.4 .
C10A H10R O9 0.95 2.59 3.27(2) 128.6 .
C126 H12E N11A 0.98 1.59 2.31(6) 126.5 3_666
C126 H12F O21 0.98 3.02 3.56(8) 116.3 3_666
C126 H12F N10 0.98 2.91 3.73(8) 141.6 3_666
N1 H1N O25 0.88 1.97 2.848(8) 171.8 1_465
N3 H3N O24 0.88 2.18 2.976(8) 150.0 .
C54 H54 O24 0.95 2.51 3.299(8) 140.6 .
C106 H10F N11 0.98 2.68 3.65(2) 171.2 3_566
C106 H10H O15 0.98 2.60 3.349(13) 133.8 .
C105 H105 O20 0.95 2.60 3.33(2) 134.4 .
C104 H10M O23 0.98 2.46 3.34(3) 149.7 .
C103 H10P O15 0.98 2.41 3.327(15) 156.0 .
C113 H11F O5 0.98 2.26 3.22(2) 169.2 3_666
C115 H115 O1 0.95 2.43 2.989(11) 117.4 .
C10A H10R O9 0.95 2.59 3.27(2) 128.6 .
C126 H12E N11A 0.98 1.59 2.31(6) 126.5 3_666
C126 H12F O21 0.98 3.02 3.56(8) 116.3 3_666
C126 H12F N10 0.98 2.91 3.73(8) 141.6 3_666

_refine_diff_density_max         5.567
_refine_diff_density_min         -2.580
_refine_diff_density_rms         0.129

_shelxl_version_number           2014/6


####################################################################### 
# 
# 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 2130711'
loop_
_audit_author_name
_audit_author_address
'M Fatima C Guedes da Silva'
;Centro de Quimica Estrutural, Instituto Superior Tecnico
Portugal
;
_audit_update_record             
;
2021-12-23 deposited with the CCDC.	2022-04-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H65 Cd2 N7 O13'
_chemical_formula_weight         1377.04

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   10.2598(8)
_cell_length_b                   17.9419(15)
_cell_length_c                   34.346(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.262(3)
_cell_angle_gamma                90
_cell_volume                     6304.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9923
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      25.03

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             2816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.743
_shelx_estimated_absorpt_T_min   0.813
_shelx_estimated_absorpt_T_max   0.950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104782
_diffrn_reflns_av_unetI/netI     0.1000
_diffrn_reflns_av_R_equivalents  0.1820
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.242
_diffrn_reflns_theta_max         26.833
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13425
_reflns_number_gt                8473
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.5.1, 2008'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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)+(0.0443P)²+6.3729P] 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         13425
_refine_ls_number_parameters     797
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1370
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.48027(3) 0.83716(2) 0.67110(2) 0.02635(10) Uani 1 1 d . . . . .
Cd2 Cd 0.25578(3) 0.78395(2) 0.74060(2) 0.03220(11) Uani 1 1 d . . . . .
O8 O 0.5577(3) 0.35280(18) 0.75919(10) 0.0326(8) Uani 1 1 d . . . . .
O7 O 0.5105(4) 0.44895(19) 0.79525(10) 0.0421(9) Uani 1 1 d . . . . .
O2 O 0.6125(3) 0.8553(2) 0.62239(11) 0.0499(10) Uani 1 1 d . . . . .
O3 O 1.2088(4) 0.8314(3) 0.68122(11) 0.0579(11) Uani 1 1 d . . . . .
O4 O 1.3063(3) 0.8398(2) 0.62697(11) 0.0488(10) Uani 1 1 d . . . . .
O5 O 0.4738(4) 0.71475(19) 0.67409(11) 0.0472(10) Uani 1 1 d . . . . .
O6 O 0.3741(4) 0.6844(2) 0.72772(12) 0.0514(10) Uani 1 1 d . . . . .
O1 O 0.7226(4) 0.8341(3) 0.67804(12) 0.0570(11) Uani 1 1 d . . . . .
O10 O 0.2618(5) 0.7438(3) 0.80354(12) 0.0622(12) Uani 1 1 d . . . . .
O11 O 0.0746(4) 0.7090(3) 0.73065(15) 0.0691(13) Uani 1 1 d . . . . .
C3 C 0.9624(4) 0.8386(3) 0.64250(14) 0.0332(11) Uani 1 1 d . . . . .
H3 H 0.9678 0.8371 0.6696 0.040 Uiso 1 1 calc R U . . .
C31 C 0.5921(5) 0.4469(3) 0.69452(15) 0.0339(11) Uani 1 1 d . . . . .
H31 H 0.6248 0.3986 0.6935 0.041 Uiso 1 1 calc R U . . .
C28 C 0.4891(4) 0.5436(3) 0.72993(14) 0.0299(11) Uani 1 1 d . . . . .
H28 H 0.4541 0.5602 0.7526 0.036 Uiso 1 1 calc R U . . .
N1 N 0.9328(4) 0.8478(3) 0.52034(13) 0.0497(13) Uani 1 1 d . . . . .
C4 C 1.0755(4) 0.8354(3) 0.62247(13) 0.0285(10) Uani 1 1 d . . . . .
O9 O 0.1282(4) 0.8774(3) 0.76124(14) 0.0688(13) Uani 1 1 d . . . . .
C29 C 0.5389(4) 0.4721(3) 0.72813(13) 0.0276(10) Uani 1 1 d . . . . .
C30 C 0.5368(4) 0.4220(3) 0.76305(15) 0.0316(11) Uani 1 1 d . . . . .
C1 C 0.7179(4) 0.8449(3) 0.64260(16) 0.0342(11) Uani 1 1 d . . . . .
N2 N 0.6554(5) 0.4734(3) 0.62891(14) 0.0588(15) Uani 1 1 d . . . . .
H2N H 0.6657 0.5063 0.6112 0.071 Uiso 1 1 calc R U . . .
C7 C 0.9466(4) 0.8433(3) 0.56050(14) 0.0345(12) Uani 1 1 d . . . . .
C26 C 0.4424(5) 0.6694(3) 0.70023(14) 0.0324(11) Uani 1 1 d . . . . .
C27 C 0.4916(5) 0.5900(3) 0.69822(14) 0.0295(11) Uani 1 1 d . . . . .
O12 O 0.6091(7) 0.6250(4) 0.57384(17) 0.101(2) Uani 1 1 d . . . . .
C5 C 1.2064(5) 0.8350(3) 0.64489(15) 0.0338(11) Uani 1 1 d . . . . .
C24 C 0.8665(5) 0.8642(3) 0.39393(15) 0.0407(13) Uani 1 1 d . . . . .
C2 C 0.8425(4) 0.8441(3) 0.62176(14) 0.0318(11) Uani 1 1 d . . . . .
C8 C 0.8346(4) 0.8468(3) 0.58134(14) 0.0358(12) Uani 1 1 d . . . . .
H8 H 0.7531 0.8511 0.5678 0.043 Uiso 1 1 calc R U . . .
C33 C 0.5464(5) 0.5658(3) 0.66461(15) 0.0328(11) Uani 1 1 d . . . . .
H33 H 0.5496 0.5980 0.6435 0.039 Uiso 1 1 calc R U . . .
C32 C 0.5965(5) 0.4939(3) 0.66217(15) 0.0368(12) Uani 1 1 d . . . . .
C23 C 0.9101(5) 0.8345(3) 0.43124(15) 0.0371(12) Uani 1 1 d . . . . .
C6 C 1.0673(5) 0.8360(3) 0.58183(14) 0.0347(11) Uani 1 1 d . . . . .
H6 H 1.1430 0.8316 0.5687 0.042 Uiso 1 1 calc R U . . .
C49 C 0.9646(6) 0.4120(3) 0.55026(18) 0.0467(14) Uani 1 1 d . . . . .
C34 C 0.7004(7) 0.3978(3) 0.62309(19) 0.0575(17) Uani 1 1 d . . . . .
H34A H 0.6262 0.3641 0.6212 0.069 Uiso 1 1 calc R U . . .
H34B H 0.7583 0.3827 0.6453 0.069 Uiso 1 1 calc R U . . .
N4 N 0.2544(6) 0.6409(3) 0.84096(16) 0.0676(16) Uani 1 1 d . . . . .
C13 C 0.9137(6) 0.9341(3) 0.38183(16) 0.0470(14) Uani 1 1 d . . . . .
C50 C 1.0952(6) 0.4386(3) 0.5484(2) 0.0546(16) Uani 1 1 d . . . . .
C48 C 0.8989(6) 0.4183(3) 0.58533(17) 0.0502(15) Uani 1 1 d . . . . .
N6 N 0.5256(6) 0.7295(4) 0.54393(18) 0.0731(17) Uani 1 1 d . . . . .
C9 C 1.0426(5) 0.8497(4) 0.49653(14) 0.0439(14) Uani 1 1 d . . . . .
H9A H 1.0803 0.8003 0.4951 0.053 Uiso 1 1 calc R U . . .
H9B H 1.1092 0.8830 0.5081 0.053 Uiso 1 1 calc R U . . .
C10 C 0.9983(5) 0.8764(3) 0.45603(15) 0.0399(13) Uani 1 1 d . . . . .
C35 C 0.7717(6) 0.3929(3) 0.58648(17) 0.0511(15) Uani 1 1 d . . . . .
C11 C 1.0424(6) 0.9444(3) 0.44334(17) 0.0483(15) Uani 1 1 d . . . . .
H11 H 1.1007 0.9717 0.4598 0.058 Uiso 1 1 calc R U . . .
C25 C 0.7745(6) 0.8243(3) 0.36886(17) 0.0466(14) Uani 1 1 d . . . . .
C38 C 0.8996(6) 0.3793(3) 0.51666(18) 0.0516(15) Uani 1 1 d . . . . .
C12 C 1.0020(6) 0.9736(3) 0.40644(17) 0.0528(15) Uani 1 1 d . . . . .
H12 H 1.0342 1.0192 0.3986 0.063 Uiso 1 1 calc R U . . .
C22 C 0.8591(5) 0.7636(3) 0.44169(17) 0.0446(14) Uani 1 1 d . . . . .
H22 H 0.8871 0.7431 0.4657 0.054 Uiso 1 1 calc R U . . .
C20 C 0.7265(6) 0.7545(3) 0.38067(18) 0.0510(15) Uani 1 1 d . . . . .
C14 C 0.8671(7) 0.9624(4) 0.34379(19) 0.0605(17) Uani 1 1 d . . . . .
H14 H 0.8989 1.0076 0.3353 0.073 Uiso 1 1 calc R U . . .
N3 N -0.0769(6) 0.9120(5) 0.7671(2) 0.098(2) Uani 1 1 d . U . . .
C36 C 0.7108(7) 0.3615(4) 0.5531(2) 0.0651(19) Uani 1 1 d . . . . .
H36 H 0.6256 0.3441 0.5538 0.078 Uiso 1 1 calc R U . . .
C54 C 0.2718(7) 0.6764(4) 0.8089(2) 0.0673(19) Uani 1 1 d . . . . .
H54 H 0.2942 0.6479 0.7878 0.081 Uiso 1 1 calc R U . . .
C57 C 0.0342(7) 0.6883(4) 0.6977(3) 0.068(2) Uani 1 1 d . . . . .
H57 H 0.0920 0.6901 0.6781 0.082 Uiso 1 1 calc R U . . .
N5 N -0.0849(6) 0.6639(3) 0.6884(2) 0.0778(19) Uani 1 1 d . . . . .
C21 C 0.7725(6) 0.7256(3) 0.41815(17) 0.0497(15) Uani 1 1 d . . . . .
H21 H 0.7417 0.6798 0.4263 0.060 Uiso 1 1 calc R U . . .
N7 N 0.5889(7) 0.9650(4) 0.4413(2) 0.094(2) Uani 1 1 d . . . . .
C19 C 0.6379(7) 0.7162(4) 0.3556(2) 0.069(2) Uani 1 1 d . . . . .
H19 H 0.6068 0.6700 0.3629 0.083 Uiso 1 1 calc R U . . .
C16 C 0.7295(7) 0.8546(4) 0.33203(17) 0.0567(17) Uani 1 1 d . . . . .
C37 C 0.7727(7) 0.3551(4) 0.5184(2) 0.0648(18) Uani 1 1 d . . . . .
H37 H 0.7281 0.3345 0.4964 0.078 Uiso 1 1 calc R U . . .
C41 C 1.1570(7) 0.4331(4) 0.5129(3) 0.070(2) Uani 1 1 d . . . . .
C40 C 1.0877(8) 0.4004(4) 0.4803(2) 0.070(2) Uani 1 1 d . . . . .
H40 H 1.1279 0.3967 0.4569 0.084 Uiso 1 1 calc R U . . .
C15 C 0.7796(8) 0.9250(4) 0.32075(19) 0.070(2) Uani 1 1 d . . . . .
H15 H 0.7505 0.9452 0.2967 0.085 Uiso 1 1 calc R U . . .
C61 C 0.4447(8) 0.7959(5) 0.5445(2) 0.087(3) Uani 1 1 d . . . . .
H61A H 0.4045 0.7984 0.5688 0.131 Uiso 1 1 calc R U . . .
H61B H 0.3781 0.7937 0.5233 0.131 Uiso 1 1 calc R U . . .
H61C H 0.4979 0.8392 0.5416 0.131 Uiso 1 1 calc R U . . .
C18 C 0.5954(8) 0.7462(5) 0.3196(2) 0.084(2) Uani 1 1 d . . . . .
H18 H 0.5359 0.7199 0.3031 0.101 Uiso 1 1 calc R U . . .
C47 C 0.9722(8) 0.4505(4) 0.6187(2) 0.073(2) Uani 1 1 d . . . . .
H47 H 0.9333 0.4545 0.6423 0.087 Uiso 1 1 calc R U . . .
C39 C 0.9681(7) 0.3748(4) 0.4818(2) 0.0646(19) Uani 1 1 d . . . . .
H39 H 0.9267 0.3532 0.4596 0.077 Uiso 1 1 calc R U . . .
C60 C 0.5376(10) 0.6816(6) 0.5720(2) 0.094(3) Uani 1 1 d . . . . .
H60 H 0.4877 0.6901 0.5931 0.113 Uiso 1 1 calc R U . . .
C45 C 1.1608(7) 0.4715(4) 0.5810(2) 0.071(2) Uani 1 1 d . . . . .
C17 C 0.6400(7) 0.8138(5) 0.3082(2) 0.072(2) Uani 1 1 d . . . . .
H17 H 0.6100 0.8329 0.2840 0.086 Uiso 1 1 calc R U . . .
C46 C 1.0947(8) 0.4747(5) 0.6166(2) 0.084(2) Uani 1 1 d . . . . .
H46 H 1.1390 0.4943 0.6389 0.101 Uiso 1 1 calc R U . . .
C55 C 0.2662(10) 0.5608(5) 0.8436(3) 0.102(3) Uani 1 1 d . . . . .
H55A H 0.1818 0.5384 0.8382 0.154 Uiso 1 1 calc R U . . .
H55B H 0.3002 0.5472 0.8694 0.154 Uiso 1 1 calc R U . . .
H55C H 0.3244 0.5435 0.8249 0.154 Uiso 1 1 calc R U . . .
C44 C 1.2897(9) 0.4978(5) 0.5783(3) 0.100(3) Uani 1 1 d . . . . .
H44 H 1.3337 0.5200 0.6000 0.120 Uiso 1 1 calc R U . . .
O13 O 0.6935(8) 0.9297(7) 0.4971(2) 0.182(5) Uani 1 1 d . . . . .
C42 C 1.2850(8) 0.4598(5) 0.5122(3) 0.090(3) Uani 1 1 d . . . . .
H42 H 1.3273 0.4564 0.4892 0.108 Uiso 1 1 calc R U . . .
C59 C -0.1796(8) 0.6625(6) 0.7178(3) 0.115(4) Uani 1 1 d . . . . .
H59A H -0.1348 0.6662 0.7433 0.173 Uiso 1 1 calc R U . . .
H59B H -0.2277 0.6166 0.7158 0.173 Uiso 1 1 calc R U . . .
H59C H -0.2388 0.7037 0.7137 0.173 Uiso 1 1 calc R U . . .
C51 C 0.0120(8) 0.8675(6) 0.7664(3) 0.103(3) Uani 1 1 d . . . . .
H51 H -0.0114 0.8181 0.7703 0.124 Uiso 1 1 calc R U . . .
C62 C 0.6100(9) 0.7252(5) 0.5111(2) 0.097(3) Uani 1 1 d . . . . .
H62A H 0.6789 0.6900 0.5171 0.146 Uiso 1 1 calc R U . . .
H62B H 0.6470 0.7734 0.5068 0.146 Uiso 1 1 calc R U . . .
H62C H 0.5590 0.7095 0.4880 0.146 Uiso 1 1 calc R U . . .
C43 C 1.3499(9) 0.4912(5) 0.5448(4) 0.111(4) Uani 1 1 d . . . . .
H43 H 1.4354 0.5078 0.5438 0.133 Uiso 1 1 calc R U . . .
C58 C -0.1302(9) 0.6463(5) 0.6477(3) 0.109(3) Uani 1 1 d . . . . .
H58A H -0.0607 0.6550 0.6311 0.163 Uiso 1 1 calc R U . . .
H58B H -0.2033 0.6775 0.6397 0.163 Uiso 1 1 calc R U . . .
H58C H -0.1563 0.5950 0.6459 0.163 Uiso 1 1 calc R U . . .
C63 C 0.6877(10) 0.9640(7) 0.4660(3) 0.124(4) Uani 1 1 d . . . . .
H63 H 0.7608 0.9913 0.4601 0.149 Uiso 1 1 calc R U . . .
C56 C 0.2226(16) 0.6843(6) 0.8740(3) 0.162(6) Uani 1 1 d . . . . .
H56A H 0.2955 0.7156 0.8823 0.243 Uiso 1 1 calc R U . . .
H56B H 0.2035 0.6517 0.8950 0.243 Uiso 1 1 calc R U . . .
H56C H 0.1477 0.7148 0.8670 0.243 Uiso 1 1 calc R U . . .
C64 C 0.5830(10) 0.9991(6) 0.4034(3) 0.131(4) Uani 1 1 d . . . . .
H64A H 0.6552 1.0327 0.4020 0.197 Uiso 1 1 calc R U . . .
H64B H 0.5025 1.0261 0.3991 0.197 Uiso 1 1 calc R U . . .
H64C H 0.5873 0.9612 0.3838 0.197 Uiso 1 1 calc R U . . .
C53 C -0.2088(9) 0.8938(11) 0.7747(4) 0.222(9) Uani 1 1 d . . . . .
H53A H -0.2629 0.8946 0.7506 0.333 Uiso 1 1 calc R U . . .
H53B H -0.2407 0.9296 0.7924 0.333 Uiso 1 1 calc R U . . .
H53C H -0.2112 0.8450 0.7860 0.333 Uiso 1 1 calc R U . . .
C65 C 0.4747(15) 0.9262(11) 0.4494(5) 0.257(11) Uani 1 1 d . . . . .
H65A H 0.4669 0.8819 0.4337 0.386 Uiso 1 1 calc R U . . .
H65B H 0.3999 0.9575 0.4435 0.386 Uiso 1 1 calc R U . . .
H65C H 0.4795 0.9127 0.4765 0.386 Uiso 1 1 calc R U . . .
C52 C -0.063(2) 0.9835(10) 0.7553(6) 0.305(15) Uani 1 1 d . . . . .
H52A H 0.0281 0.9962 0.7567 0.457 Uiso 1 1 calc R U . . .
H52B H -0.1080 1.0162 0.7719 0.457 Uiso 1 1 calc R U . . .
H52C H -0.0994 0.9887 0.7288 0.457 Uiso 1 1 calc R U . . .
H1N H 0.861(19) 0.861(12) 0.516(6) 0.366 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.200(3) . ?
Cd1 O2 2.255(4) . ?
Cd1 O4 2.254(3) 1_455 ?
Cd1 O7 2.313(3) 2_656 ?
Cd1 O8 2.470(3) 2_656 ?
Cd1 O1 2.481(4) . ?
Cd1 C1 2.698(5) . ?
Cd1 C30 2.742(5) 2_656 ?
Cd2 O6 2.222(4) . ?
Cd2 O3 2.230(4) 1_455 ?
Cd2 O9 2.272(4) . ?
Cd2 O10 2.275(4) . ?
Cd2 O8 2.277(3) 2_656 ?
Cd2 O11 2.298(4) . ?
O8 C30 1.268(6) . ?
O8 Cd2 2.277(3) 2_646 ?
O8 Cd1 2.470(3) 2_646 ?
O7 C30 1.255(6) . ?
O7 Cd1 2.313(3) 2_646 ?
O2 C1 1.255(6) . ?
O3 C5 1.248(6) . ?
O3 Cd2 2.229(4) 1_655 ?
O4 C5 1.238(6) . ?
O4 Cd1 2.254(3) 1_655 ?
O5 C26 1.271(6) . ?
O6 C26 1.246(6) . ?
O1 C1 1.230(6) . ?
O10 C54 1.226(8) . ?
O11 C57 1.232(9) . ?
C3 C2 1.379(6) . ?
C3 C4 1.394(6) . ?
C3 H3 0.9300 . ?
C31 C29 1.389(7) . ?
C31 C32 1.398(7) . ?
C31 H31 0.9300 . ?
C28 C27 1.372(7) . ?
C28 C29 1.385(7) . ?
C28 H28 0.9300 . ?
N1 C7 1.378(7) . ?
N1 C9 1.441(7) . ?
N1 H1N 0.8(2) . ?
C4 C6 1.392(7) . ?
C4 C5 1.497(6) . ?
O9 C51 1.231(9) . ?
C29 C30 1.500(7) . ?
C30 Cd1 2.742(5) 2_646 ?
C1 C2 1.510(6) . ?
N2 C32 1.381(7) . ?
N2 C34 1.452(7) . ?
N2 H2N 0.8600 . ?
C7 C6 1.397(6) . ?
C7 C8 1.400(7) . ?
C26 C27 1.515(7) . ?
C27 C33 1.391(7) . ?
O12 C60 1.252(11) . ?
C24 C13 1.418(8) . ?
C24 C25 1.423(8) . ?
C24 C23 1.429(7) . ?
C2 C8 1.385(7) . ?
C8 H8 0.9300 . ?
C33 C32 1.394(7) . ?
C33 H33 0.9300 . ?
C23 C10 1.412(7) . ?
C23 C22 1.431(8) . ?
C6 H6 0.9300 . ?
C49 C38 1.417(8) . ?
C49 C48 1.428(8) . ?
C49 C50 1.428(8) . ?
C34 C35 1.504(8) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
N4 C54 1.297(8) . ?
N4 C56 1.436(11) . ?
N4 C55 1.444(9) . ?
C13 C12 1.387(8) . ?
C13 C14 1.449(8) . ?
C50 C45 1.396(10) . ?
C50 C41 1.418(10) . ?
C48 C35 1.385(9) . ?
C48 C47 1.445(9) . ?
N6 C60 1.289(10) . ?
N6 C61 1.453(10) . ?
N6 C62 1.474(9) . ?
C9 C10 1.509(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.383(8) . ?
C35 C36 1.384(9) . ?
C11 C12 1.405(8) . ?
C11 H11 0.9300 . ?
C25 C20 1.415(8) . ?
C25 C16 1.422(8) . ?
C38 C37 1.378(9) . ?
C38 C39 1.436(9) . ?
C12 H12 0.9300 . ?
C22 C21 1.342(8) . ?
C22 H22 0.9300 . ?
C20 C19 1.387(8) . ?
C20 C21 1.435(8) . ?
C14 C15 1.333(9) . ?
C14 H14 0.9300 . ?
N3 C51 1.214(10) . ?
N3 C52 1.357(17) . ?
N3 C53 1.434(14) . ?
C36 C37 1.396(9) . ?
C36 H36 0.9300 . ?
C54 H54 0.9300 . ?
C57 N5 1.315(9) . ?
C57 H57 0.9300 . ?
N5 C59 1.453(11) . ?
N5 C58 1.473(10) . ?
C21 H21 0.9300 . ?
N7 C63 1.273(12) . ?
N7 C65 1.408(14) . ?
N7 C64 1.435(10) . ?
C19 C18 1.388(10) . ?
C19 H19 0.9300 . ?
C16 C17 1.393(9) . ?
C16 C15 1.427(10) . ?
C37 H37 0.9300 . ?
C41 C42 1.400(11) . ?
C41 C40 1.409(11) . ?
C40 C39 1.314(10) . ?
C40 H40 0.9300 . ?
C15 H15 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C18 C17 1.363(11) . ?
C18 H18 0.9300 . ?
C47 C46 1.337(11) . ?
C47 H47 0.9300 . ?
C39 H39 0.9300 . ?
C60 H60 0.9300 . ?
C45 C44 1.413(11) . ?
C45 C46 1.441(11) . ?
C17 H17 0.9300 . ?
C46 H46 0.9300 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C44 C43 1.351(13) . ?
C44 H44 0.9300 . ?
O13 C63 1.230(12) . ?
C42 C43 1.381(13) . ?
C42 H42 0.9300 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C51 H51 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C43 H43 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C63 H63 0.9300 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 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
O5 Cd1 O2 101.58(15) . . ?
O5 Cd1 O4 91.57(15) . 1_455 ?
O2 Cd1 O4 89.30(13) . 1_455 ?
O5 Cd1 O7 147.41(13) . 2_656 ?
O2 Cd1 O7 103.95(14) . 2_656 ?
O4 Cd1 O7 108.57(15) 1_455 2_656 ?
O5 Cd1 O8 93.48(12) . 2_656 ?
O2 Cd1 O8 148.21(13) . 2_656 ?
O4 Cd1 O8 118.37(12) 1_455 2_656 ?
O7 Cd1 O8 54.60(12) 2_656 2_656 ?
O5 Cd1 O1 90.38(15) . . ?
O2 Cd1 O1 54.58(13) . . ?
O4 Cd1 O1 143.39(13) 1_455 . ?
O7 Cd1 O1 88.17(15) 2_656 . ?
O8 Cd1 O1 97.98(12) 2_656 . ?
O5 Cd1 C1 95.72(15) . . ?
O2 Cd1 C1 27.55(14) . . ?
O4 Cd1 C1 116.52(15) 1_455 . ?
O7 Cd1 C1 97.59(14) 2_656 . ?
O8 Cd1 C1 123.91(14) 2_656 . ?
O1 Cd1 C1 27.07(14) . . ?
O5 Cd1 C30 120.76(15) . 2_656 ?
O2 Cd1 C30 127.64(15) . 2_656 ?
O4 Cd1 C30 116.55(14) 1_455 2_656 ?
O7 Cd1 C30 27.07(13) 2_656 2_656 ?
O8 Cd1 C30 27.53(13) 2_656 2_656 ?
O1 Cd1 C30 93.34(14) . 2_656 ?
C1 Cd1 C30 112.67(15) . 2_656 ?
O6 Cd2 O3 102.07(16) . 1_455 ?
O6 Cd2 O9 172.20(16) . . ?
O3 Cd2 O9 85.02(17) 1_455 . ?
O6 Cd2 O10 87.60(16) . . ?
O3 Cd2 O10 168.21(16) 1_455 . ?
O9 Cd2 O10 84.99(18) . . ?
O6 Cd2 O8 88.01(14) . 2_656 ?
O3 Cd2 O8 85.40(14) 1_455 2_656 ?
O9 Cd2 O8 95.87(15) . 2_656 ?
O10 Cd2 O8 101.85(15) . 2_656 ?
O6 Cd2 O11 87.03(18) . . ?
O3 Cd2 O11 88.30(17) 1_455 . ?
O9 Cd2 O11 89.97(18) . . ?
O10 Cd2 O11 85.45(18) . . ?
O8 Cd2 O11 171.00(16) 2_656 . ?
C30 O8 Cd2 132.8(3) . 2_646 ?
C30 O8 Cd1 88.3(3) . 2_646 ?
Cd2 O8 Cd1 97.37(12) 2_646 2_646 ?
C30 O7 Cd1 95.9(3) . 2_646 ?
C1 O2 Cd1 96.3(3) . . ?
C5 O3 Cd2 157.1(4) . 1_655 ?
C5 O4 Cd1 107.9(3) . 1_655 ?
C26 O5 Cd1 133.0(3) . . ?
C26 O6 Cd2 132.1(3) . . ?
C1 O1 Cd1 86.4(3) . . ?
C54 O10 Cd2 116.8(4) . . ?
C57 O11 Cd2 121.7(5) . . ?
C2 C3 C4 119.5(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C29 C31 C32 120.2(5) . . ?
C29 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C27 C28 C29 119.9(4) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C7 N1 C9 122.8(4) . . ?
C7 N1 H1N 105(10) . . ?
C9 N1 H1N 130(10) . . ?
C6 C4 C3 120.3(4) . . ?
C6 C4 C5 120.1(4) . . ?
C3 C4 C5 119.6(4) . . ?
C51 O9 Cd2 121.7(5) . . ?
C28 C29 C31 120.5(4) . . ?
C28 C29 C30 119.5(4) . . ?
C31 C29 C30 120.0(4) . . ?
O7 C30 O8 121.3(5) . . ?
O7 C30 C29 119.4(4) . . ?
O8 C30 C29 119.4(5) . . ?
O7 C30 Cd1 57.1(2) . 2_646 ?
O8 C30 Cd1 64.2(3) . 2_646 ?
C29 C30 Cd1 175.9(3) . 2_646 ?
O1 C1 O2 122.6(4) . . ?
O1 C1 C2 119.7(4) . . ?
O2 C1 C2 117.7(5) . . ?
O1 C1 Cd1 66.6(3) . . ?
O2 C1 Cd1 56.2(2) . . ?
C2 C1 Cd1 172.2(4) . . ?
C32 N2 C34 121.7(5) . . ?
C32 N2 H2N 119.1 . . ?
C34 N2 H2N 119.1 . . ?
N1 C7 C6 123.5(4) . . ?
N1 C7 C8 118.8(4) . . ?
C6 C7 C8 117.7(4) . . ?
O6 C26 O5 125.7(5) . . ?
O6 C26 C27 116.5(4) . . ?
O5 C26 C27 117.8(4) . . ?
C28 C27 C33 120.2(4) . . ?
C28 C27 C26 120.5(4) . . ?
C33 C27 C26 119.2(4) . . ?
O4 C5 O3 123.0(4) . . ?
O4 C5 C4 119.2(4) . . ?
O3 C5 C4 117.7(4) . . ?
C13 C24 C25 119.6(5) . . ?
C13 C24 C23 120.1(5) . . ?
C25 C24 C23 120.3(5) . . ?
C3 C2 C8 120.3(4) . . ?
C3 C2 C1 120.6(4) . . ?
C8 C2 C1 119.1(4) . . ?
C2 C8 C7 121.4(4) . . ?
C2 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C27 C33 C32 120.8(5) . . ?
C27 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
N2 C32 C33 118.8(5) . . ?
N2 C32 C31 122.6(5) . . ?
C33 C32 C31 118.5(5) . . ?
C10 C23 C24 119.1(5) . . ?
C10 C23 C22 123.5(5) . . ?
C24 C23 C22 117.4(5) . . ?
C4 C6 C7 120.8(4) . . ?
C4 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C38 C49 C48 119.8(6) . . ?
C38 C49 C50 119.2(6) . . ?
C48 C49 C50 121.0(6) . . ?
N2 C34 C35 110.4(5) . . ?
N2 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
N2 C34 H34B 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C54 N4 C56 117.3(7) . . ?
C54 N4 C55 121.7(7) . . ?
C56 N4 C55 121.0(7) . . ?
C12 C13 C24 119.7(5) . . ?
C12 C13 C14 121.8(6) . . ?
C24 C13 C14 118.5(5) . . ?
C45 C50 C41 120.0(7) . . ?
C45 C50 C49 120.2(6) . . ?
C41 C50 C49 119.8(7) . . ?
C35 C48 C49 120.2(6) . . ?
C35 C48 C47 123.0(6) . . ?
C49 C48 C47 116.8(6) . . ?
C60 N6 C61 124.0(8) . . ?
C60 N6 C62 120.6(8) . . ?
C61 N6 C62 114.9(7) . . ?
N1 C9 C10 109.6(4) . . ?
N1 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N1 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C11 C10 C23 119.3(5) . . ?
C11 C10 C9 119.1(5) . . ?
C23 C10 C9 121.5(5) . . ?
C36 C35 C48 118.6(6) . . ?
C36 C35 C34 119.9(6) . . ?
C48 C35 C34 121.5(6) . . ?
C10 C11 C12 122.1(5) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C20 C25 C16 119.8(5) . . ?
C20 C25 C24 120.1(5) . . ?
C16 C25 C24 120.2(5) . . ?
C37 C38 C49 119.0(6) . . ?
C37 C38 C39 122.8(6) . . ?
C49 C38 C39 118.2(6) . . ?
C13 C12 C11 119.7(6) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C21 C22 C23 122.6(5) . . ?
C21 C22 H22 118.7 . . ?
C23 C22 H22 118.7 . . ?
C19 C20 C25 119.1(6) . . ?
C19 C20 C21 122.3(6) . . ?
C25 C20 C21 118.6(5) . . ?
C15 C14 C13 121.4(6) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C51 N3 C52 121.3(12) . . ?
C51 N3 C53 125.1(12) . . ?
C52 N3 C53 113.0(12) . . ?
C35 C36 C37 122.3(6) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
O10 C54 N4 126.6(7) . . ?
O10 C54 H54 116.7 . . ?
N4 C54 H54 116.7 . . ?
O11 C57 N5 124.6(8) . . ?
O11 C57 H57 117.7 . . ?
N5 C57 H57 117.7 . . ?
C57 N5 C59 119.6(7) . . ?
C57 N5 C58 121.6(8) . . ?
C59 N5 C58 118.4(7) . . ?
C22 C21 C20 121.0(5) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C63 N7 C65 119.7(10) . . ?
C63 N7 C64 126.0(10) . . ?
C65 N7 C64 114.3(9) . . ?
C20 C19 C18 120.6(7) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C17 C16 C25 118.5(6) . . ?
C17 C16 C15 122.7(6) . . ?
C25 C16 C15 118.7(6) . . ?
C38 C37 C36 120.1(6) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C42 C41 C40 123.2(8) . . ?
C42 C41 C50 118.1(8) . . ?
C40 C41 C50 118.7(7) . . ?
C39 C40 C41 122.1(7) . . ?
C39 C40 H40 119.0 . . ?
C41 C40 H40 119.0 . . ?
C14 C15 C16 121.6(6) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
N6 C61 H61A 109.5 . . ?
N6 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N6 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C17 C18 C19 120.7(7) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C46 C47 C48 121.5(7) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C40 C39 C38 122.0(7) . . ?
C40 C39 H39 119.0 . . ?
C38 C39 H39 119.0 . . ?
O12 C60 N6 127.0(9) . . ?
O12 C60 H60 116.5 . . ?
N6 C60 H60 116.5 . . ?
C50 C45 C44 119.1(8) . . ?
C50 C45 C46 118.0(7) . . ?
C44 C45 C46 123.0(8) . . ?
C18 C17 C16 121.3(7) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C47 C46 C45 122.5(7) . . ?
C47 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
N4 C55 H55A 109.5 . . ?
N4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C43 C44 C45 121.1(9) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C43 C42 C41 121.4(9) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
N5 C59 H59A 109.5 . . ?
N5 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N5 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N3 C51 O9 130.2(11) . . ?
N3 C51 H51 114.9 . . ?
O9 C51 H51 114.9 . . ?
N6 C62 H62A 109.5 . . ?
N6 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N6 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C44 C43 C42 120.3(9) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
N5 C58 H58A 109.5 . . ?
N5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O13 C63 N7 124.7(12) . . ?
O13 C63 H63 117.6 . . ?
N7 C63 H63 117.6 . . ?
N4 C56 H56A 109.5 . . ?
N4 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N4 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N7 C64 H64A 109.5 . . ?
N7 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N7 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N3 C53 H53A 109.5 . . ?
N3 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N3 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N7 C65 H65A 109.5 . . ?
N7 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
N7 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N3 C52 H52A 109.5 . . ?
N3 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N3 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N O12 0.86 2.53 3.327(8) 154.2 .
C33 H33 O12 0.93 2.56 3.400(7) 150.6 .
C54 H54 O6 0.93 2.37 3.054(8) 130.4 .
C61 H61A O4 0.96 2.42 3.356(9) 164.9 1_455
C51 H51 O11 0.93 2.58 3.181(10) 123.0 .
C64 H64A O4 0.96 2.54 3.303(10) 136.9 3_776
C64 H64B O2 0.96 2.52 3.371(10) 148.4 3_676
N1 H1N O13 0.8(2) 2.2(2) 2.921(8) 161(21) .
N2 H2N O12 0.86 2.53 3.327(8) 154.2 .
C33 H33 O12 0.93 2.56 3.400(7) 150.6 .
C54 H54 O6 0.93 2.37 3.054(8) 130.4 .
C61 H61A O4 0.96 2.42 3.356(9) 164.9 1_455
C51 H51 O11 0.93 2.58 3.181(10) 123.0 .
C64 H64A O4 0.96 2.54 3.303(10) 136.9 3_776
C64 H64B O2 0.96 2.52 3.371(10) 148.4 3_676
N1 H1N O13 0.8(2) 2.2(2) 2.921(8) 161(21) .

_refine_diff_density_max         0.946
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.110

_shelxl_version_number           2014/6

