# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

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

data_e2592a
_database_code_depnum_ccdc_archive 'CCDC 1414184'
loop_
_audit_author_name
_audit_author_address
Gruber
;CNRS
France
;
_audit_update_record             
;
2018-11-09 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H84 Cd2 N10 O18, 2(C4 H10 O)'
_chemical_formula_sum            'C80 H104 Cd2 N10 O20'
_chemical_formula_weight         1750.53

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1
_symmetry_space_group_name_Hall  'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   12.1508(8)
_cell_length_b                   14.2530(8)
_cell_length_c                   14.6096(15)
_cell_angle_alpha                109.838(2)
_cell_angle_beta                 105.079(2)
_cell_angle_gamma                105.393(2)
_cell_volume                     2116.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4877
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      29.28

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             910
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9447
_exptl_absorpt_correction_T_max  0.9608
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            149055
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         29.68
_reflns_number_total             21360
_reflns_number_gt                16744
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0502P)²+0.3357P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.043(14)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         21360
_refine_ls_number_parameters     1013
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0887
_refine_ls_wR_factor_gt          0.0804
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.004

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.652491(14) 0.317484(13) 0.626940(13) 0.02987(9) Uani 1 1 d . . .
Cd2 Cd 1.570254(14) 0.083254(13) 0.051837(13) 0.02659(8) Uani 1 1 d . . .
N1 N 0.4889(4) 0.2860(4) 0.6768(4) 0.0348(12) Uani 1 1 d . . .
C1 C 0.4862(6) 0.2338(6) 0.7380(6) 0.0463(18) Uani 1 1 d . . .
H1 H 0.5502 0.2086 0.7549 0.056 Uiso 1 1 calc R . .
C2 C 0.3920(5) 0.2143(5) 0.7793(5) 0.0377(15) Uani 1 1 d . . .
H2 H 0.3968 0.1804 0.8253 0.045 Uiso 1 1 calc R . .
C3 C 0.2950(5) 0.2445(5) 0.7520(5) 0.0286(13) Uani 1 1 d . . .
C4 C 0.2944(5) 0.2943(5) 0.6837(5) 0.0345(14) Uani 1 1 d . . .
H4 H 0.2297 0.3177 0.6634 0.041 Uiso 1 1 calc R . .
C5 C 0.3879(5) 0.3090(5) 0.6458(5) 0.0330(14) Uani 1 1 d . . .
H5 H 0.3809 0.3370 0.5951 0.040 Uiso 1 1 calc R . .
C6 C 0.1984(5) 0.2256(5) 0.7947(5) 0.0310(13) Uani 1 1 d . . .
C7 C 0.1660(5) 0.1303(5) 0.8058(5) 0.0302(13) Uani 1 1 d . . .
H7 H 0.2040 0.0811 0.7842 0.036 Uiso 1 1 calc R . .
C8 C 0.0767(5) 0.1058(4) 0.8492(5) 0.0296(13) Uani 1 1 d . . .
C9 C 0.0203(5) 0.1796(4) 0.8814(4) 0.0279(13) Uani 1 1 d . . .
C10 C 0.0561(5) 0.2733(4) 0.8663(5) 0.0331(14) Uani 1 1 d . . .
H10 H 0.0188 0.3234 0.8867 0.040 Uiso 1 1 calc R . .
C11 C 0.1415(5) 0.2965(5) 0.8239(5) 0.0326(14) Uani 1 1 d . . .
O1 O 0.0403(4) 0.0148(3) 0.8640(4) 0.0449(11) Uani 1 1 d . . .
C12 C 0.0861(5) -0.0663(5) 0.8318(6) 0.0453(16) Uani 1 1 d . . .
H12 H 0.1773 -0.0302 0.8528 0.054 Uiso 1 1 calc R . .
C13 C 0.0655(7) -0.1287(6) 0.8964(8) 0.0743(17) Uani 1 1 d . . .
H13A H 0.1051 -0.0774 0.9722 0.111 Uiso 1 1 calc R . .
H13B H -0.0244 -0.1624 0.8786 0.111 Uiso 1 1 calc R . .
C14 C 0.1159(10) -0.2138(7) 0.8779(8) 0.0743(17) Uani 1 1 d . . .
H14A H 0.2018 -0.1829 0.8853 0.111 Uiso 1 1 calc R . .
H14B H 0.0664 -0.2721 0.8065 0.111 Uiso 1 1 calc R . .
H14C H 0.1130 -0.2428 0.9296 0.111 Uiso 1 1 calc R . .
C15 C 0.0302(6) -0.1316(5) 0.7176(5) 0.0743(17) Uani 1 1 d . . .
H15A H 0.0467 -0.0847 0.6827 0.111 Uiso 1 1 calc R . .
H15B H -0.0594 -0.1679 0.6953 0.111 Uiso 1 1 calc R . .
H15C H 0.0657 -0.1860 0.6982 0.111 Uiso 1 1 calc R . .
O2 O 0.1812(4) 0.3880(3) 0.8108(4) 0.0433(11) Uani 1 1 d . . .
C16 C 0.1304(7) 0.4713(5) 0.8388(6) 0.064(2) Uani 1 1 d . . .
H16 H 0.0485 0.4432 0.8438 0.076 Uiso 1 1 calc R . .
C17 C 0.2284(7) 0.5659(5) 0.9429(5) 0.0858(15) Uani 1 1 d . . .
H17A H 0.3083 0.5894 0.9351 0.103 Uiso 1 1 calc R . .
H17B H 0.2026 0.6279 0.9604 0.103 Uiso 1 1 calc R . .
C18 C 0.2431(7) 0.5317(5) 1.0284(5) 0.099(2) Uani 1 1 d . . .
H18A H 0.2642 0.4678 1.0090 0.149 Uiso 1 1 calc R . .
H18B H 0.1655 0.5138 1.0395 0.149 Uiso 1 1 calc R . .
H18C H 0.3095 0.5907 1.0935 0.149 Uiso 1 1 calc R . .
C19 C 0.1223(8) 0.5112(6) 0.7536(6) 0.0858(15) Uani 1 1 d . . .
H19A H 0.0712 0.4499 0.6842 0.129 Uiso 1 1 calc R . .
H19B H 0.2055 0.5443 0.7564 0.129 Uiso 1 1 calc R . .
H19C H 0.0848 0.5649 0.7656 0.129 Uiso 1 1 calc R . .
C20 C -0.0771(5) 0.1561(5) 0.9255(5) 0.0294(13) Uani 1 1 d . . .
C21 C -0.1778(5) 0.1871(5) 0.9005(5) 0.0387(15) Uani 1 1 d . . .
H21 H -0.1826 0.2233 0.8566 0.046 Uiso 1 1 calc R . .
C22 C -0.2648(5) 0.1669(5) 0.9369(5) 0.0335(14) Uani 1 1 d . . .
H22 H -0.3321 0.1873 0.9163 0.040 Uiso 1 1 calc R . .
N2 N -0.2638(4) 0.1195(4) 1.0007(4) 0.0308(12) Uani 1 1 d . . .
C23 C -0.1715(5) 0.0897(5) 1.0271(5) 0.0361(14) Uani 1 1 d . . .
H23 H -0.1712 0.0529 1.0705 0.043 Uiso 1 1 calc R . .
C24 C -0.0744(5) 0.1099(5) 0.9938(5) 0.0343(14) Uani 1 1 d . . .
H24 H -0.0063 0.0918 1.0184 0.041 Uiso 1 1 calc R . .
N3 N 0.8083(4) 0.2944(4) 0.5680(4) 0.0298(11) Uani 1 1 d . . .
C25 C 0.8710(5) 0.2391(5) 0.5907(5) 0.0353(14) Uani 1 1 d . . .
H25 H 0.8652 0.2186 0.6452 0.042 Uiso 1 1 calc R . .
C26 C 0.9478(5) 0.2075(5) 0.5388(5) 0.0340(13) Uani 1 1 d . . .
H26 H 0.9888 0.1642 0.5566 0.041 Uiso 1 1 calc R . .
C27 C 0.9627(5) 0.2395(4) 0.4631(4) 0.0272(12) Uani 1 1 d . . .
C28 C 0.8960(5) 0.3004(4) 0.4391(4) 0.0314(13) Uani 1 1 d . . .
H28 H 0.9050 0.3268 0.3887 0.038 Uiso 1 1 calc R . .
C29 C 0.8159(5) 0.3223(5) 0.4896(5) 0.0392(15) Uani 1 1 d . . .
H29 H 0.7655 0.3578 0.4680 0.047 Uiso 1 1 calc R . .
C30 C 1.0426(5) 0.2163(5) 0.4043(5) 0.0309(13) Uani 1 1 d . . .
C31 C 1.0660(5) 0.1199(5) 0.3761(5) 0.0342(13) Uani 1 1 d . . .
C32 C 1.1370(6) 0.1036(5) 0.3145(5) 0.0349(13) Uani 1 1 d . . .
H32 H 1.1531 0.0394 0.2960 0.042 Uiso 1 1 calc R . .
C33 C 1.1834(6) 0.1777(5) 0.2806(5) 0.0333(14) Uani 1 1 d . . .
C34 C 1.1653(6) 0.2735(5) 0.3087(5) 0.0345(13) Uani 1 1 d . . .
C35 C 1.0976(5) 0.2919(5) 0.3711(5) 0.0365(14) Uani 1 1 d . . .
H35 H 1.0877 0.3589 0.3926 0.044 Uiso 1 1 calc R . .
O3 O 1.0133(4) 0.0474(3) 0.4102(4) 0.0435(10) Uani 1 1 d . . .
C36 C 1.0571(6) -0.0392(5) 0.4067(5) 0.0438(15) Uani 1 1 d D . .
H36 H 1.0624 -0.0741 0.3368 0.053 Uiso 1 1 calc R . .
C37 C 1.1804(7) 0.0064(5) 0.4925(6) 0.064(2) Uani 1 1 d D . .
H37A H 1.1721 0.0372 0.5609 0.076 Uiso 1 1 calc R . .
H37B H 1.2359 0.0666 0.4861 0.076 Uiso 1 1 calc R . .
C38 C 1.2419(5) -0.0747(4) 0.4940(5) 0.0811(16) Uani 1 1 d D . .
H38A H 1.1985 -0.1252 0.5168 0.122 Uiso 1 1 calc R . .
H38B H 1.3287 -0.0355 0.5431 0.122 Uiso 1 1 calc R . .
H38C H 1.2377 -0.1151 0.4230 0.122 Uiso 1 1 calc R . .
C39 C 0.9550(7) -0.1205(6) 0.4182(7) 0.077(2) Uani 1 1 d . . .
H39A H 0.8812 -0.1582 0.3525 0.115 Uiso 1 1 calc R . .
H39B H 0.9342 -0.0814 0.4763 0.115 Uiso 1 1 calc R . .
H39C H 0.9849 -0.1733 0.4331 0.115 Uiso 1 1 calc R . .
O4 O 1.2204(4) 0.3495(4) 0.2820(4) 0.0499(11) Uani 1 1 d . . .
C40 C 1.1794(5) 0.4377(5) 0.2848(5) 0.0417(14) Uani 1 1 d D . .
H40 H 1.1696 0.4686 0.3533 0.050 Uiso 1 1 calc R . .
C41 C 1.2807(7) 0.5226(5) 0.2842(7) 0.0596(17) Uani 1 1 d D . .
H41A H 1.2870 0.4953 0.2146 0.072 Uiso 1 1 calc R . .
H41B H 1.3599 0.5372 0.3382 0.072 Uiso 1 1 calc R . .
C42 C 1.2618(6) 0.6269(4) 0.3057(5) 0.0859(16) Uani 1 1 d D . .
H42A H 1.1820 0.6127 0.2542 0.129 Uiso 1 1 calc R . .
H42B H 1.3284 0.6781 0.2999 0.129 Uiso 1 1 calc R . .
H42C H 1.2626 0.6578 0.3771 0.129 Uiso 1 1 calc R . .
C43 C 1.0541(7) 0.3970(6) 0.1956(6) 0.068(2) Uani 1 1 d . . .
H43A H 1.0616 0.3672 0.1275 0.102 Uiso 1 1 calc R . .
H43B H 1.0276 0.4573 0.2015 0.102 Uiso 1 1 calc R . .
H43C H 0.9927 0.3405 0.2007 0.102 Uiso 1 1 calc R . .
C44 C 1.2625(5) 0.1517(5) 0.2196(4) 0.0308(12) Uani 1 1 d . . .
C45 C 1.2689(5) 0.1808(5) 0.1366(4) 0.0319(12) Uani 1 1 d . . .
H45 H 1.2198 0.2175 0.1155 0.038 Uiso 1 1 calc R . .
C46 C 1.3447(5) 0.1565(5) 0.0878(5) 0.0342(14) Uani 1 1 d . . .
H46 H 1.3516 0.1804 0.0355 0.041 Uiso 1 1 calc R . .
N4 N 1.4133(5) 0.0972(4) 0.1116(4) 0.0345(12) Uani 1 1 d . . .
C47 C 1.4004(6) 0.0673(5) 0.1856(5) 0.0374(14) Uani 1 1 d . . .
H47 H 1.4427 0.0238 0.2009 0.045 Uiso 1 1 calc R . .
C48 C 1.3318(6) 0.0941(6) 0.2409(5) 0.0452(16) Uani 1 1 d . . .
H48 H 1.3312 0.0728 0.2957 0.054 Uiso 1 1 calc R . .
N5 N 0.6191(4) 0.4328(4) 0.5525(4) 0.0304(11) Uani 1 1 d . . .
C49 C 0.6806(6) 0.5387(5) 0.6061(5) 0.0414(17) Uani 1 1 d . . .
H49 H 0.7222 0.5679 0.6803 0.050 Uiso 1 1 calc R . .
C50 C 0.6882(5) 0.6110(5) 0.5597(4) 0.0315(12) Uani 1 1 d . . .
H50 H 0.7395 0.6858 0.6002 0.038 Uiso 1 1 calc R . .
C51 C 0.6188(5) 0.5696(5) 0.4540(5) 0.0308(12) Uani 1 1 d . . .
C52 C 0.5511(5) 0.4621(5) 0.3995(5) 0.0338(13) Uani 1 1 d . . .
H52 H 0.5017 0.4317 0.3264 0.041 Uiso 1 1 calc R . .
C53 C 0.5541(5) 0.3949(4) 0.4514(5) 0.0326(13) Uani 1 1 d . . .
H53 H 0.5072 0.3192 0.4116 0.039 Uiso 1 1 calc R . .
C54 C 0.6193(5) 0.6419(4) 0.3970(5) 0.0313(12) Uani 1 1 d . . .
C55 C 0.6158(5) 0.7429(5) 0.4411(5) 0.0338(12) Uani 1 1 d . . .
C56 C 0.6134(5) 0.8014(5) 0.3823(5) 0.0352(13) Uani 1 1 d . . .
H56 H 0.6060 0.8690 0.4107 0.042 Uiso 1 1 calc R . .
C57 C 0.6213(6) 0.7662(4) 0.2834(5) 0.0350(13) Uani 1 1 d . . .
C58 C 0.6328(6) 0.6642(4) 0.2433(5) 0.0366(13) Uani 1 1 d . . .
C59 C 0.6302(6) 0.6031(5) 0.3003(5) 0.0354(13) Uani 1 1 d . . .
H59 H 0.6360 0.5347 0.2728 0.043 Uiso 1 1 calc R . .
O5 O 0.6031(5) 0.7746(3) 0.5351(3) 0.0453(10) Uani 1 1 d . . .
C60 C 0.6200(4) 0.8864(4) 0.5931(4) 0.0384(10) Uani 1 1 d . . .
H60 H 0.5675 0.9061 0.5437 0.046 Uiso 1 1 calc R . .
C61 C 0.5691(4) 0.8893(4) 0.6797(4) 0.0409(12) Uani 1 1 d . . .
H61A H 0.5779 0.9644 0.7199 0.049 Uiso 1 1 calc R . .
H61B H 0.4796 0.8430 0.6456 0.049 Uiso 1 1 calc R . .
C62 C 0.6309(7) 0.8525(5) 0.7554(5) 0.0695(17) Uani 1 1 d . . .
H62A H 0.7174 0.9032 0.7962 0.104 Uiso 1 1 calc R . .
H62B H 0.6278 0.7802 0.7162 0.104 Uiso 1 1 calc R . .
H62C H 0.5881 0.8501 0.8034 0.104 Uiso 1 1 calc R . .
C63 C 0.7519(3) 0.9625(3) 0.6324(3) 0.0446(8) Uani 1 1 d . . .
H63A H 0.7786 0.9518 0.5731 0.067 Uiso 1 1 calc R . .
H63B H 0.8047 0.9480 0.6847 0.067 Uiso 1 1 calc R . .
H63C H 0.7587 1.0374 0.6650 0.067 Uiso 1 1 calc R . .
O6 O 0.6465(5) 0.6347(3) 0.1481(4) 0.0552(12) Uani 1 1 d . . .
C64 C 0.6642(7) 0.5332(4) 0.1041(4) 0.076(2) Uani 1 1 d D . .
H64 H 0.6050 0.4737 0.1099 0.092 Uiso 1 1 calc R . .
C65 C 0.6418(12) 0.5103(7) -0.0064(7) 0.076(2) Uani 1 1 d D . .
H65A H 0.7208 0.5528 -0.0063 0.092 Uiso 1 1 calc R . .
H65B H 0.6282 0.4331 -0.0428 0.092 Uiso 1 1 calc R . .
C66 C 0.5508(10) 0.5257(9) -0.0710(6) 0.076(2) Uani 1 1 d D . .
H66A H 0.4700 0.4704 -0.0903 0.092 Uiso 1 1 calc R . .
H66B H 0.5660 0.5202 -0.1350 0.092 Uiso 1 1 calc R . .
H66C H 0.5517 0.5977 -0.0339 0.092 Uiso 1 1 calc R . .
C67 C 0.7971(6) 0.5497(5) 0.1594(6) 0.110(2) Uani 1 1 d D . .
H67A H 0.8535 0.6139 0.1604 0.165 Uiso 1 1 calc R . .
H67B H 0.8119 0.4860 0.1216 0.165 Uiso 1 1 calc R . .
H67C H 0.8116 0.5599 0.2320 0.165 Uiso 1 1 calc R . .
C68 C 0.6221(5) 0.8329(4) 0.2272(4) 0.0289(11) Uani 1 1 d . . .
C69 C 0.5547(6) 0.7942(5) 0.1204(5) 0.0396(14) Uani 1 1 d . . .
H69 H 0.5145 0.7181 0.0787 0.047 Uiso 1 1 calc R . .
C70 C 0.5433(6) 0.8592(4) 0.0727(5) 0.0341(14) Uani 1 1 d . . .
H70 H 0.4869 0.8286 0.0016 0.041 Uiso 1 1 calc R . .
N6 N 0.6113(4) 0.9680(4) 0.1248(4) 0.0278(11) Uani 1 1 d . . .
C71 C 0.6835(5) 1.0080(5) 0.2282(4) 0.0304(12) Uani 1 1 d . . .
H71 H 0.7317 1.0836 0.2658 0.036 Uiso 1 1 calc R . .
C72 C 0.6910(5) 0.9471(4) 0.2809(5) 0.0319(12) Uani 1 1 d . . .
H72 H 0.7421 0.9801 0.3539 0.038 Uiso 1 1 calc R . .
O7 O 0.7911(5) 0.4924(4) 0.7930(4) 0.0637(16) Uani 1 1 d . . .
O8 O 0.7786(4) 0.3384(4) 0.7878(4) 0.0505(12) Uani 1 1 d . . .
N7 N 0.8272(5) 0.4425(4) 0.8407(4) 0.0417(14) Uani 1 1 d . . .
O9 O 0.9035(5) 0.4849(4) 0.9312(4) 0.0636(14) Uani 1 1 d . . .
O10 O 0.5206(5) 0.1698(4) 0.4626(4) 0.0505(13) Uani 1 1 d . . .
O11 O 0.6019(4) 0.1191(3) 0.5770(4) 0.0482(12) Uani 1 1 d . . .
N8 N 0.5432(5) 0.0956(4) 0.4869(5) 0.0452(14) Uani 1 1 d . . .
O12 O 0.4934(6) -0.0013(4) 0.4136(5) 0.0820(17) Uani 1 1 d . . .
O13 O 1.6993(5) 0.2290(4) 0.2207(4) 0.0475(13) Uani 1 1 d . . .
O14 O 1.6156(4) 0.2830(3) 0.1095(4) 0.0476(12) Uani 1 1 d . . .
N9 N 1.6848(5) 0.3067(4) 0.2043(4) 0.0384(12) Uani 1 1 d . . .
O15 O 1.7259(5) 0.3954(4) 0.2737(4) 0.0576(12) Uani 1 1 d . . .
O16 O 1.4372(4) -0.0885(4) -0.1135(4) 0.0522(14) Uani 1 1 d . . .
O17 O 1.4369(4) 0.0616(3) -0.1111(3) 0.0419(10) Uani 1 1 d . . .
N10 N 1.3973(5) -0.0384(5) -0.1605(4) 0.0394(13) Uani 1 1 d . . .
O18 O 1.3203(5) -0.0863(5) -0.2512(4) 0.0661(16) Uani 1 1 d . . .
C73 C 0.2420(8) 0.8123(6) 0.1798(7) 0.091(2) Uani 1 1 d DU . .
H73A H 0.2760 0.8819 0.2423 0.136 Uiso 1 1 calc R . .
H73B H 0.2578 0.8242 0.1214 0.136 Uiso 1 1 calc R . .
H73C H 0.2816 0.7650 0.1956 0.136 Uiso 1 1 calc R . .
C74 C 0.1101(9) 0.7619(5) 0.1504(9) 0.120(3) Uani 1 1 d DU . .
H74A H 0.0730 0.6973 0.0814 0.144 Uiso 1 1 calc R . .
H74B H 0.0937 0.7384 0.2037 0.144 Uiso 1 1 calc R . .
O19 O 0.0579(6) 0.8359(5) 0.1440(6) 0.098(2) Uani 1 1 d DU . .
C75 C -0.0783(8) 0.7861(7) 0.0882(9) 0.129(4) Uani 1 1 d DU . .
H75A H -0.1018 0.7353 0.0139 0.155 Uiso 1 1 calc R . .
H75B H -0.1168 0.7456 0.1227 0.155 Uiso 1 1 calc R . .
C76 C -0.1172(9) 0.8711(9) 0.0933(10) 0.119(4) Uani 1 1 d DU . .
H76A H -0.0616 0.9225 0.0786 0.179 Uiso 1 1 calc R . .
H76B H -0.1157 0.9081 0.1640 0.179 Uiso 1 1 calc R . .
H76C H -0.2016 0.8421 0.0409 0.179 Uiso 1 1 calc R . .
C77 C 0.3626(7) 0.5396(6) 0.5964(7) 0.079(2) Uani 1 1 d U . .
H77A H 0.3547 0.4952 0.5252 0.119 Uiso 1 1 calc R . .
H77B H 0.3276 0.4923 0.6260 0.119 Uiso 1 1 calc R . .
H77C H 0.4502 0.5836 0.6413 0.119 Uiso 1 1 calc R . .
C78 C 0.2954(7) 0.6109(6) 0.5915(5) 0.0817(17) Uani 1 1 d U . .
H78A H 0.3091 0.6572 0.6648 0.098 Uiso 1 1 calc R . .
H78B H 0.3351 0.6593 0.5642 0.098 Uiso 1 1 calc R . .
O20 O 0.1791(5) 0.5699(4) 0.5374(4) 0.0625(12) Uani 1 1 d DU . .
C79 C 0.1165(7) 0.6425(6) 0.5404(6) 0.0817(17) Uani 1 1 d DU . .
H79A H 0.1638 0.7012 0.5271 0.098 Uiso 1 1 calc R . .
H79B H 0.1186 0.6760 0.6126 0.098 Uiso 1 1 calc R . .
C80 C -0.0098(9) 0.5960(9) 0.4672(10) 0.176(6) Uani 1 1 d DU . .
H80A H -0.0605 0.5446 0.4852 0.264 Uiso 1 1 calc R . .
H80B H -0.0145 0.5582 0.3955 0.264 Uiso 1 1 calc R . .
H80C H -0.0407 0.6536 0.4710 0.264 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.277(5) . ?
Cd1 O8 2.317(4) . ?
Cd1 N5 2.320(5) . ?
Cd1 N3 2.328(4) . ?
Cd1 O10 2.354(5) . ?
Cd1 O11 2.520(4) . ?
Cd1 O7 2.545(5) . ?
Cd2 N4 2.322(5) . ?
Cd2 N2 2.321(4) 1_754 ?
Cd2 N6 2.331(4) 1_645 ?
Cd2 O17 2.370(4) . ?
Cd2 O13 2.375(5) . ?
Cd2 O16 2.509(5) . ?
Cd2 O14 2.533(4) . ?
N1 C1 1.346(8) . ?
N1 C5 1.358(7) . ?
C1 C2 1.434(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.370(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(8) . ?
C3 C6 1.472(8) . ?
C4 C5 1.386(8) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.383(8) . ?
C6 C7 1.387(8) . ?
C7 C8 1.418(7) . ?
C7 H7 0.9500 . ?
C8 O1 1.364(6) . ?
C8 C9 1.418(7) . ?
C9 C10 1.401(8) . ?
C9 C20 1.504(7) . ?
C10 C11 1.364(8) . ?
C10 H10 0.9500 . ?
C11 O2 1.362(7) . ?
O1 C12 1.405(6) . ?
C12 C15 1.460(9) . ?
C12 C13 1.523(8) . ?
C12 H12 1.0000 . ?
C13 C14 1.475(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O2 C16 1.465(7) . ?
C16 C19 1.526(10) . ?
C16 C17 1.536(10) . ?
C16 H16 1.0000 . ?
C17 C18 1.474(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C24 1.367(8) . ?
C20 C21 1.411(8) . ?
C21 C22 1.310(8) . ?
C21 H21 0.9500 . ?
C22 N2 1.323(7) . ?
C22 H22 0.9500 . ?
N2 C23 1.314(7) . ?
N2 Cd2 2.321(4) 1_356 ?
C23 C24 1.386(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
N3 C25 1.294(7) . ?
N3 C29 1.350(7) . ?
C25 C26 1.416(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.368(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.401(7) . ?
C27 C30 1.485(7) . ?
C28 C29 1.403(7) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.408(9) . ?
C30 C31 1.422(8) . ?
C31 O3 1.375(7) . ?
C31 C32 1.406(8) . ?
C32 C33 1.365(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(8) . ?
C33 C44 1.507(7) . ?
C34 O4 1.346(7) . ?
C34 C35 1.386(8) . ?
C35 H35 0.9500 . ?
O3 C36 1.459(7) . ?
C36 C37 1.481(9) . ?
C36 C39 1.544(9) . ?
C36 H36 1.0000 . ?
C37 C38 1.537(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O4 C40 1.461(7) . ?
C40 C41 1.485(8) . ?
C40 C43 1.529(9) . ?
C40 H40 1.0000 . ?
C41 C42 1.504(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C48 1.372(8) . ?
C44 C45 1.423(8) . ?
C45 C46 1.348(8) . ?
C45 H45 0.9500 . ?
C46 N4 1.397(7) . ?
C46 H46 0.9500 . ?
N4 C47 1.319(7) . ?
C47 C48 1.342(8) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
N5 C53 1.312(8) . ?
N5 C49 1.321(8) . ?
C49 C50 1.409(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.373(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.349(8) . ?
C51 C54 1.528(7) . ?
C52 C53 1.412(8) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.381(8) . ?
C54 C59 1.387(8) . ?
C55 O5 1.358(7) . ?
C55 C56 1.386(8) . ?
C56 C57 1.397(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.432(7) . ?
C57 C68 1.451(8) . ?
C58 O6 1.379(7) . ?
C58 C59 1.393(8) . ?
C59 H59 0.9500 . ?
O5 C60 1.456(6) . ?
C60 C63 1.501(6) . ?
C60 C61 1.539(6) . ?
C60 H60 1.0000 . ?
C61 C62 1.494(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O6 C64 1.469(6) . ?
C64 C67 1.519(9) . ?
C64 H64 1.0000 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.386(8) . ?
C68 C72 1.426(7) . ?
C69 C70 1.348(9) . ?
C69 H69 0.9500 . ?
C70 N6 1.363(7) . ?
C70 H70 0.9500 . ?
N6 C71 1.356(7) . ?
N6 Cd2 2.331(4) 1_465 ?
C71 C72 1.347(8) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
O7 N7 1.236(7) . ?
O8 N7 1.291(7) . ?
N7 O9 1.222(7) . ?
O10 N8 1.295(7) . ?
O11 N8 1.199(8) . ?
N8 O12 1.279(7) . ?
O13 N9 1.255(7) . ?
O14 N9 1.291(7) . ?
N9 O15 1.186(7) . ?
O16 N10 1.249(6) . ?
O17 N10 1.241(6) . ?
N10 O18 1.224(7) . ?
C73 C74 1.447(10) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 O19 1.383(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O19 C75 1.480(9) . ?
C75 C76 1.399(11) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.471(8) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 O20 1.277(8) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
O20 C79 1.433(7) . ?
C79 C80 1.437(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 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
N1 Cd1 O8 89.14(16) . . ?
N1 Cd1 N5 100.47(16) . . ?
O8 Cd1 N5 135.61(18) . . ?
N1 Cd1 N3 162.12(16) . . ?
O8 Cd1 N3 86.82(16) . . ?
N5 Cd1 N3 94.57(16) . . ?
N1 Cd1 O10 86.8(2) . . ?
O8 Cd1 O10 135.40(16) . . ?
N5 Cd1 O10 88.66(17) . . ?
N3 Cd1 O10 83.90(18) . . ?
N1 Cd1 O11 82.81(17) . . ?
O8 Cd1 O11 83.18(17) . . ?
N5 Cd1 O11 140.73(18) . . ?
N3 Cd1 O11 79.42(16) . . ?
O10 Cd1 O11 52.24(16) . . ?
N1 Cd1 O7 94.9(2) . . ?
O8 Cd1 O7 51.78(16) . . ?
N5 Cd1 O7 84.08(18) . . ?
N3 Cd1 O7 96.25(18) . . ?
O10 Cd1 O7 172.73(18) . . ?
O11 Cd1 O7 134.97(16) . . ?
N4 Cd2 N2 163.76(15) . 1_754 ?
N4 Cd2 N6 93.97(16) . 1_645 ?
N2 Cd2 N6 99.51(15) 1_754 1_645 ?
N4 Cd2 O17 86.69(16) . . ?
N2 Cd2 O17 89.87(16) 1_754 . ?
N6 Cd2 O17 135.84(15) 1_645 . ?
N4 Cd2 O13 83.42(17) . . ?
N2 Cd2 O13 88.23(18) 1_754 . ?
N6 Cd2 O13 87.14(16) 1_645 . ?
O17 Cd2 O13 136.53(15) . . ?
N4 Cd2 O16 96.02(17) . . ?
N2 Cd2 O16 94.25(18) 1_754 . ?
N6 Cd2 O16 84.50(16) 1_645 . ?
O17 Cd2 O16 51.64(14) . . ?
O13 Cd2 O16 171.57(17) . . ?
N4 Cd2 O14 79.65(16) . . ?
N2 Cd2 O14 84.22(15) 1_754 . ?
N6 Cd2 O14 139.13(16) 1_645 . ?
O17 Cd2 O14 84.47(16) . . ?
O13 Cd2 O14 52.13(16) . . ?
O16 Cd2 O14 136.11(16) . . ?
C1 N1 C5 115.3(5) . . ?
C1 N1 Cd1 118.1(4) . . ?
C5 N1 Cd1 126.5(4) . . ?
N1 C1 C2 123.5(6) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 116.9(5) . . ?
C2 C3 C6 120.1(5) . . ?
C4 C3 C6 123.0(5) . . ?
C5 C4 C3 120.1(5) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 124.1(5) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
C11 C6 C7 120.1(5) . . ?
C11 C6 C3 124.0(5) . . ?
C7 C6 C3 115.9(5) . . ?
C6 C7 C8 120.5(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
O1 C8 C7 124.5(5) . . ?
O1 C8 C9 116.0(4) . . ?
C7 C8 C9 119.5(5) . . ?
C10 C9 C8 116.8(5) . . ?
C10 C9 C20 121.6(5) . . ?
C8 C9 C20 121.5(5) . . ?
C11 C10 C9 123.6(5) . . ?
C11 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
O2 C11 C10 125.3(5) . . ?
O2 C11 C6 115.2(5) . . ?
C10 C11 C6 119.4(5) . . ?
C8 O1 C12 121.4(4) . . ?
O1 C12 C15 112.0(5) . . ?
O1 C12 C13 105.2(5) . . ?
C15 C12 C13 115.2(6) . . ?
O1 C12 H12 108.1 . . ?
C15 C12 H12 108.1 . . ?
C13 C12 H12 108.1 . . ?
C14 C13 C12 112.9(6) . . ?
C14 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
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 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 O2 C16 121.6(5) . . ?
O2 C16 C19 105.1(5) . . ?
O2 C16 C17 106.8(6) . . ?
C19 C16 C17 107.0(6) . . ?
O2 C16 H16 112.5 . . ?
C19 C16 H16 112.5 . . ?
C17 C16 H16 112.5 . . ?
C18 C17 C16 109.8(6) . . ?
C18 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
C18 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C20 C21 115.2(5) . . ?
C24 C20 C9 125.1(5) . . ?
C21 C20 C9 119.6(5) . . ?
C22 C21 C20 121.1(5) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 N2 123.4(5) . . ?
C21 C22 H22 118.3 . . ?
N2 C22 H22 118.3 . . ?
C23 N2 C22 117.9(5) . . ?
C23 N2 Cd2 123.2(4) . 1_356 ?
C22 N2 Cd2 118.9(3) . 1_356 ?
N2 C23 C24 122.4(6) . . ?
N2 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C20 C24 C23 119.8(5) . . ?
C20 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C25 N3 C29 117.8(5) . . ?
C25 N3 Cd1 124.2(4) . . ?
C29 N3 Cd1 116.7(3) . . ?
N3 C25 C26 123.8(6) . . ?
N3 C25 H25 118.1 . . ?
C26 C25 H25 118.1 . . ?
C27 C26 C25 119.8(5) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C28 116.6(5) . . ?
C26 C27 C30 126.3(5) . . ?
C28 C27 C30 117.1(5) . . ?
C27 C28 C29 119.8(5) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
N3 C29 C28 122.0(5) . . ?
N3 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C35 C30 C31 116.6(5) . . ?
C35 C30 C27 119.2(5) . . ?
C31 C30 C27 124.1(6) . . ?
O3 C31 C32 124.7(5) . . ?
O3 C31 C30 116.1(5) . . ?
C32 C31 C30 119.2(6) . . ?
C33 C32 C31 121.6(5) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C34 120.9(5) . . ?
C32 C33 C44 115.6(5) . . ?
C34 C33 C44 123.3(6) . . ?
O4 C34 C33 120.0(5) . . ?
O4 C34 C35 121.5(5) . . ?
C33 C34 C35 118.3(6) . . ?
C34 C35 C30 123.3(6) . . ?
C34 C35 H35 118.3 . . ?
C30 C35 H35 118.3 . . ?
C31 O3 C36 118.6(4) . . ?
O3 C36 C37 109.2(5) . . ?
O3 C36 C39 103.6(5) . . ?
C37 C36 C39 114.0(6) . . ?
O3 C36 H36 109.9 . . ?
C37 C36 H36 109.9 . . ?
C39 C36 H36 109.9 . . ?
C36 C37 C38 115.0(5) . . ?
C36 C37 H37A 108.5 . . ?
C38 C37 H37A 108.5 . . ?
C36 C37 H37B 108.5 . . ?
C38 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C34 O4 C40 121.4(5) . . ?
O4 C40 C41 106.9(5) . . ?
O4 C40 C43 111.5(6) . . ?
C41 C40 C43 114.4(6) . . ?
O4 C40 H40 108.0 . . ?
C41 C40 H40 108.0 . . ?
C43 C40 H40 108.0 . . ?
C40 C41 C42 113.1(5) . . ?
C40 C41 H41A 109.0 . . ?
C42 C41 H41A 109.0 . . ?
C40 C41 H41B 109.0 . . ?
C42 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C48 C44 C45 115.9(5) . . ?
C48 C44 C33 120.1(5) . . ?
C45 C44 C33 124.0(5) . . ?
C46 C45 C44 120.0(5) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 N4 122.2(6) . . ?
C45 C46 H46 118.9 . . ?
N4 C46 H46 118.9 . . ?
C47 N4 C46 115.9(5) . . ?
C47 N4 Cd2 121.0(3) . . ?
C46 N4 Cd2 121.9(4) . . ?
N4 C47 C48 124.6(5) . . ?
N4 C47 H47 117.7 . . ?
C48 C47 H47 117.7 . . ?
C47 C48 C44 121.3(6) . . ?
C47 C48 H48 119.4 . . ?
C44 C48 H48 119.4 . . ?
C53 N5 C49 117.1(5) . . ?
C53 N5 Cd1 121.1(4) . . ?
C49 N5 Cd1 121.0(4) . . ?
N5 C49 C50 124.0(6) . . ?
N5 C49 H49 118.0 . . ?
C50 C49 H49 118.0 . . ?
C51 C50 C49 117.7(5) . . ?
C51 C50 H50 121.2 . . ?
C49 C50 H50 121.2 . . ?
C52 C51 C50 118.6(5) . . ?
C52 C51 C54 119.8(6) . . ?
C50 C51 C54 121.6(5) . . ?
C51 C52 C53 119.8(6) . . ?
C51 C52 H52 120.1 . . ?
C53 C52 H52 120.1 . . ?
N5 C53 C52 122.6(5) . . ?
N5 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C55 C54 C59 121.3(5) . . ?
C55 C54 C51 122.2(5) . . ?
C59 C54 C51 116.4(5) . . ?
O5 C55 C54 117.9(5) . . ?
O5 C55 C56 123.6(5) . . ?
C54 C55 C56 118.2(5) . . ?
C55 C56 C57 123.4(5) . . ?
C55 C56 H56 118.3 . . ?
C57 C56 H56 118.3 . . ?
C56 C57 C58 116.7(5) . . ?
C56 C57 C68 120.8(5) . . ?
C58 C57 C68 122.4(5) . . ?
O6 C58 C59 125.0(5) . . ?
O6 C58 C57 115.0(5) . . ?
C59 C58 C57 120.0(6) . . ?
C54 C59 C58 120.3(5) . . ?
C54 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C55 O5 C60 119.8(5) . . ?
O5 C60 C63 111.5(4) . . ?
O5 C60 C61 106.7(4) . . ?
C63 C60 C61 114.8(4) . . ?
O5 C60 H60 107.9 . . ?
C63 C60 H60 107.9 . . ?
C61 C60 H60 107.9 . . ?
C62 C61 C60 114.6(4) . . ?
C62 C61 H61A 108.6 . . ?
C60 C61 H61A 108.6 . . ?
C62 C61 H61B 108.6 . . ?
C60 C61 H61B 108.6 . . ?
H61A C61 H61B 107.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C58 O6 C64 118.1(4) . . ?
O6 C64 C67 110.1(5) . . ?
O6 C64 H64 110.9 . . ?
C67 C64 H64 110.9 . . ?
C64 C67 H67A 109.5 . . ?
C64 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C64 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 C72 114.3(5) . . ?
C69 C68 C57 124.4(5) . . ?
C72 C68 C57 121.2(5) . . ?
C70 C69 C68 123.3(6) . . ?
C70 C69 H69 118.3 . . ?
C68 C69 H69 118.3 . . ?
C69 C70 N6 121.1(6) . . ?
C69 C70 H70 119.4 . . ?
N6 C70 H70 119.4 . . ?
C71 N6 C70 116.8(5) . . ?
C71 N6 Cd2 120.7(4) . 1_465 ?
C70 N6 Cd2 121.0(4) . 1_465 ?
C72 C71 N6 124.0(5) . . ?
C72 C71 H71 118.0 . . ?
N6 C71 H71 118.0 . . ?
C71 C72 C68 120.0(5) . . ?
C71 C72 H72 120.0 . . ?
C68 C72 H72 120.0 . . ?
N7 O7 Cd1 91.8(4) . . ?
N7 O8 Cd1 101.3(3) . . ?
O9 N7 O7 124.8(6) . . ?
O9 N7 O8 120.1(5) . . ?
O7 N7 O8 115.1(5) . . ?
N8 O10 Cd1 96.6(4) . . ?
N8 O11 Cd1 91.2(4) . . ?
O11 N8 O12 123.4(6) . . ?
O11 N8 O10 119.2(5) . . ?
O12 N8 O10 117.3(6) . . ?
N9 O13 Cd2 100.1(4) . . ?
N9 O14 Cd2 91.6(3) . . ?
O15 N9 O13 121.6(6) . . ?
O15 N9 O14 122.0(5) . . ?
O13 N9 O14 116.2(5) . . ?
N10 O16 Cd2 92.0(4) . . ?
N10 O17 Cd2 98.9(3) . . ?
O18 N10 O17 121.3(5) . . ?
O18 N10 O16 121.2(6) . . ?
O17 N10 O16 117.5(5) . . ?
C74 C73 H73A 109.5 . . ?
C74 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C74 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O19 C74 C73 108.9(7) . . ?
O19 C74 H74A 109.9 . . ?
C73 C74 H74A 109.9 . . ?
O19 C74 H74B 109.9 . . ?
C73 C74 H74B 109.9 . . ?
H74A C74 H74B 108.3 . . ?
C74 O19 C75 113.4(7) . . ?
C76 C75 O19 106.5(7) . . ?
C76 C75 H75A 110.4 . . ?
O19 C75 H75A 110.4 . . ?
C76 C75 H75B 110.4 . . ?
O19 C75 H75B 110.4 . . ?
H75A C75 H75B 108.6 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 H77A 109.5 . . ?
C78 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C78 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O20 C78 C77 119.9(7) . . ?
O20 C78 H78A 107.3 . . ?
C77 C78 H78A 107.3 . . ?
O20 C78 H78B 107.4 . . ?
C77 C78 H78B 107.4 . . ?
H78A C78 H78B 106.9 . . ?
C78 O20 C79 117.7(5) . . ?
O20 C79 C80 116.4(7) . . ?
O20 C79 H79A 108.2 . . ?
C80 C79 H79A 108.2 . . ?
O20 C79 H79B 108.2 . . ?
C80 C79 H79B 108.2 . . ?
H79A C79 H79B 107.3 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        29.68
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.066
####################################################################### 
# 
# 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_e2669a
_database_code_depnum_ccdc_archive 'CCDC 1414187'
loop_
_audit_author_name
_audit_author_address
Gruber
;CNRS
France
;
_audit_update_record             
;
2018-11-09 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H44 Cd N4 O10 S2'
_chemical_formula_sum            'C30 H44 Cd N4 O10 S2'
_chemical_formula_weight         797.21

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1
_symmetry_space_group_name_Hall  'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   7.30280(10)
_cell_length_b                   9.9693(2)
_cell_length_c                   12.9323(2)
_cell_angle_alpha                97.3740(10)
_cell_angle_beta                 99.6980(10)
_cell_angle_gamma                92.8900(10)
_cell_volume                     917.89(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      29.99

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             412
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9274
_exptl_absorpt_correction_T_max  0.9413
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21793
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         29.57
_reflns_number_total             8350
_reflns_number_gt                8120
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0363P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8350
_refine_ls_number_parameters     432
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0591
_refine_ls_wR_factor_gt          0.0585
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd2 Cd 0.687235(18) 0.033060(15) -0.181923(14) 0.01868(4) Uani 1 1 d . . .
N1 N 0.5609(4) 0.0680(3) -0.0313(2) 0.0203(6) Uani 1 1 d . . .
C1 C 0.6628(5) 0.0737(3) 0.0646(3) 0.0192(7) Uani 1 1 d . . .
H1 H 0.7945 0.0764 0.0711 0.023 Uiso 1 1 calc R . .
C2 C 0.5854(5) 0.0759(4) 0.1566(3) 0.0216(8) Uani 1 1 d . . .
H2 H 0.6636 0.0821 0.2239 0.026 Uiso 1 1 calc R . .
C3 C 0.3928(6) 0.0688(3) 0.1485(3) 0.0205(8) Uani 1 1 d . . .
C4 C 0.2866(6) 0.0663(4) 0.0492(3) 0.0233(8) Uani 1 1 d . . .
H4 H 0.1546 0.0647 0.0403 0.028 Uiso 1 1 calc R . .
C5 C 0.3761(6) 0.0661(4) -0.0377(3) 0.0291(9) Uani 1 1 d . . .
H5 H 0.3014 0.0644 -0.1056 0.035 Uiso 1 1 calc R . .
C6 C 0.2971(5) 0.0546(3) 0.2402(3) 0.0173(7) Uani 1 1 d . . .
C7 C 0.3606(5) 0.1285(4) 0.3405(3) 0.0188(8) Uani 1 1 d . . .
C8 C 0.2612(5) 0.1096(3) 0.4235(3) 0.0192(7) Uani 1 1 d . . .
H8 H 0.3027 0.1597 0.4918 0.023 Uiso 1 1 calc R . .
C9 C 0.1048(5) 0.0194(3) 0.4069(3) 0.0207(8) Uani 1 1 d . . .
C10 C 0.0443(6) -0.0548(4) 0.3044(3) 0.0218(8) Uani 1 1 d . . .
C11 C 0.1405(5) -0.0342(3) 0.2250(3) 0.0226(8) Uani 1 1 d . . .
H11 H 0.0976 -0.0830 0.1564 0.027 Uiso 1 1 calc R . .
O1 O 0.5121(4) 0.2181(3) 0.3529(2) 0.0262(6) Uani 1 1 d . . .
C12 C 0.5609(6) 0.3152(4) 0.4477(3) 0.0280(8) Uani 1 1 d . . .
H12A H 0.6089 0.2691 0.5091 0.034 Uiso 1 1 calc R . .
H12B H 0.4506 0.3628 0.4628 0.034 Uiso 1 1 calc R . .
C13 C 0.7087(6) 0.4140(4) 0.4274(3) 0.0275(8) Uani 1 1 d . . .
H13 H 0.6619 0.4440 0.3575 0.033 Uiso 1 1 calc R . .
C14 C 0.8920(5) 0.3520(4) 0.4186(3) 0.0373(9) Uani 1 1 d . . .
H14A H 0.9542 0.3392 0.4904 0.045 Uiso 1 1 calc R . .
H14B H 0.8648 0.2611 0.3760 0.045 Uiso 1 1 calc R . .
C15 C 1.0248(4) 0.4321(3) 0.3701(3) 0.0486(8) Uani 1 1 d . . .
H15A H 0.9663 0.4440 0.2982 0.073 Uiso 1 1 calc R . .
H15B H 1.1377 0.3837 0.3671 0.073 Uiso 1 1 calc R . .
H15C H 1.0575 0.5211 0.4130 0.073 Uiso 1 1 calc R . .
C16 C 0.7292(7) 0.5407(4) 0.5115(3) 0.0494(10) Uani 1 1 d . . .
H16A H 0.6072 0.5768 0.5128 0.074 Uiso 1 1 calc R . .
H16B H 0.8148 0.6098 0.4940 0.074 Uiso 1 1 calc R . .
H16C H 0.7788 0.5161 0.5813 0.074 Uiso 1 1 calc R . .
O2 O -0.1067(4) -0.1448(3) 0.2938(2) 0.0278(6) Uani 1 1 d . . .
C17 C -0.1569(6) -0.2329(4) 0.1955(3) 0.0261(8) Uani 1 1 d . . .
H17A H -0.0454 -0.2756 0.1766 0.031 Uiso 1 1 calc R . .
H17B H -0.2065 -0.1800 0.1387 0.031 Uiso 1 1 calc R . .
C18 C -0.3018(6) -0.3407(4) 0.2054(3) 0.0293(9) Uani 1 1 d . . .
H18 H -0.2521 -0.3898 0.2657 0.035 Uiso 1 1 calc R . .
C19 C -0.3426(7) -0.4428(3) 0.1031(3) 0.0471(10) Uani 1 1 d . . .
H19A H -0.4280 -0.4033 0.0491 0.057 Uiso 1 1 calc R . .
H19B H -0.2246 -0.4556 0.0761 0.057 Uiso 1 1 calc R . .
C20 C -0.4258(6) -0.5770(3) 0.1147(3) 0.0610(10) Uani 1 1 d . . .
H20A H -0.3347 -0.6234 0.1593 0.092 Uiso 1 1 calc R . .
H20B H -0.4616 -0.6313 0.0447 0.092 Uiso 1 1 calc R . .
H20C H -0.5363 -0.5652 0.1477 0.092 Uiso 1 1 calc R . .
C21 C -0.4769(7) -0.2778(5) 0.2277(5) 0.0679(15) Uani 1 1 d . . .
H21A H -0.4478 -0.2129 0.2929 0.102 Uiso 1 1 calc R . .
H21B H -0.5686 -0.3489 0.2362 0.102 Uiso 1 1 calc R . .
H21C H -0.5282 -0.2306 0.1686 0.102 Uiso 1 1 calc R . .
C22 C 1.0032(5) 0.0050(3) -0.5042(3) 0.0173(7) Uani 1 1 d . . .
C23 C 1.1034(6) 0.0114(4) -0.4005(3) 0.0253(9) Uani 1 1 d . . .
H23 H 1.2357 0.0192 -0.3882 0.030 Uiso 1 1 calc R . .
C24 C 1.0107(5) 0.0065(4) -0.3174(3) 0.0251(8) Uani 1 1 d . . .
H24 H 1.0818 0.0096 -0.2483 0.030 Uiso 1 1 calc R . .
N2 N 0.8271(5) -0.0022(3) -0.3283(2) 0.0219(7) Uani 1 1 d . . .
C25 C 0.7294(5) -0.0131(4) -0.4283(3) 0.0224(7) Uani 1 1 d . . .
H25 H 0.5973 -0.0237 -0.4384 0.027 Uiso 1 1 calc R . .
C26 C 0.8119(6) -0.0095(4) -0.5150(3) 0.0219(8) Uani 1 1 d . . .
H26 H 0.7370 -0.0171 -0.5834 0.026 Uiso 1 1 calc R . .
O3 O 0.4281(5) 0.3056(3) -0.1718(2) 0.0652(10) Uani 1 1 d . . .
O4 O 0.5287(4) 0.1781(3) -0.2939(2) 0.0377(6) Uani 1 1 d . . .
O5 O 0.3592(5) 0.3428(3) -0.3311(2) 0.0515(9) Uani 1 1 d . . .
N3 N 0.4364(5) 0.2764(3) -0.2657(3) 0.0251(7) Uani 1 1 d . . .
O6 O 0.8805(4) -0.0944(3) -0.0729(2) 0.0415(7) Uani 1 1 d . . .
O7 O 1.0497(6) -0.2572(4) -0.0348(3) 0.0572(10) Uani 1 1 d . . .
O8 O 0.8950(5) -0.2587(3) -0.1922(3) 0.0633(10) Uani 1 1 d . . .
N4 N 0.9429(5) -0.2053(3) -0.1012(3) 0.0272(7) Uani 1 1 d . . .
O9 O 0.4458(4) -0.1222(3) -0.2579(2) 0.0300(7) Uani 1 1 d . . .
S1 S 0.45472(15) -0.27454(9) -0.28074(8) 0.0292(2) Uani 1 1 d . . .
C27 C 0.4400(7) -0.3359(4) -0.1593(4) 0.0500(11) Uani 1 1 d . . .
H27A H 0.5417 -0.2918 -0.1042 0.075 Uiso 1 1 calc R . .
H27B H 0.4501 -0.4342 -0.1680 0.075 Uiso 1 1 calc R . .
H27C H 0.3202 -0.3156 -0.1387 0.075 Uiso 1 1 calc R . .
C28 C 0.2298(7) -0.3345(4) -0.3528(4) 0.0498(12) Uani 1 1 d . . .
H28A H 0.1355 -0.3097 -0.3096 0.075 Uiso 1 1 calc R . .
H28B H 0.2242 -0.4333 -0.3705 0.075 Uiso 1 1 calc R . .
H28C H 0.2060 -0.2933 -0.4182 0.075 Uiso 1 1 calc R . .
O10 O 0.9243(4) 0.1937(3) -0.1083(2) 0.0288(7) Uani 1 1 d . . .
S2 S 0.90180(15) 0.34642(10) -0.09797(9) 0.0386(3) Uani 1 1 d . . .
C29 C 1.1133(7) 0.4168(5) -0.0200(4) 0.0563(13) Uani 1 1 d . . .
H29A H 1.1220 0.3922 0.0515 0.084 Uiso 1 1 calc R . .
H29B H 1.1189 0.5157 -0.0164 0.084 Uiso 1 1 calc R . .
H29C H 1.2171 0.3816 -0.0518 0.084 Uiso 1 1 calc R . .
C30 C 0.9394(7) 0.3968(4) -0.2183(4) 0.0516(12) Uani 1 1 d . . .
H30A H 1.0488 0.3553 -0.2391 0.077 Uiso 1 1 calc R . .
H30B H 0.9604 0.4958 -0.2097 0.077 Uiso 1 1 calc R . .
H30C H 0.8299 0.3676 -0.2732 0.077 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd2 O9 2.285(3) . ?
Cd2 N1 2.287(3) . ?
Cd2 O10 2.289(3) . ?
Cd2 N2 2.295(3) . ?
Cd2 O6 2.359(2) . ?
Cd2 O4 2.381(2) . ?
N1 C1 1.328(5) . ?
N1 C5 1.337(5) . ?
C1 C2 1.398(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.390(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(5) . ?
C3 C6 1.493(5) . ?
C4 C5 1.391(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.381(5) . ?
C6 C7 1.399(5) . ?
C7 O1 1.361(5) . ?
C7 C8 1.420(5) . ?
C8 C9 1.386(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.420(6) . ?
C9 C22 1.487(5) 1_456 ?
C10 O2 1.363(5) . ?
C10 C11 1.369(6) . ?
C11 H11 0.9500 . ?
O1 C12 1.442(4) . ?
C12 C13 1.503(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.518(6) . ?
C13 C16 1.541(5) . ?
C13 H13 1.0000 . ?
C14 C15 1.492(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O2 C17 1.430(5) . ?
C17 C18 1.502(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C21 1.507(7) . ?
C18 C19 1.538(5) . ?
C18 H18 1.0000 . ?
C19 C20 1.477(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C26 1.379(6) . ?
C22 C23 1.407(5) . ?
C22 C9 1.488(5) 1_654 ?
C23 C24 1.368(6) . ?
C23 H23 0.9500 . ?
C24 N2 1.321(5) . ?
C24 H24 0.9500 . ?
N2 C25 1.355(5) . ?
C25 C26 1.363(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
O3 N3 1.224(4) . ?
O4 N3 1.267(4) . ?
O5 N3 1.221(4) . ?
O6 N4 1.253(4) . ?
O7 N4 1.242(4) . ?
O8 N4 1.213(4) . ?
O9 S1 1.516(3) . ?
S1 C27 1.774(5) . ?
S1 C28 1.779(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O10 S2 1.531(3) . ?
S2 C29 1.754(5) . ?
S2 C30 1.755(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
O9 Cd2 N1 90.10(11) . . ?
O9 Cd2 O10 178.23(11) . . ?
N1 Cd2 O10 90.04(11) . . ?
O9 Cd2 N2 91.78(11) . . ?
N1 Cd2 N2 177.40(14) . . ?
O10 Cd2 N2 88.14(11) . . ?
O9 Cd2 O6 102.17(9) . . ?
N1 Cd2 O6 80.09(11) . . ?
O10 Cd2 O6 79.59(9) . . ?
N2 Cd2 O6 97.75(10) . . ?
O9 Cd2 O4 84.34(9) . . ?
N1 Cd2 O4 103.83(10) . . ?
O10 Cd2 O4 93.91(9) . . ?
N2 Cd2 O4 78.15(10) . . ?
O6 Cd2 O4 172.49(13) . . ?
C1 N1 C5 117.0(3) . . ?
C1 N1 Cd2 122.2(3) . . ?
C5 N1 Cd2 120.2(2) . . ?
N1 C1 C2 123.1(4) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 117.7(4) . . ?
C4 C3 C6 119.0(4) . . ?
C2 C3 C6 123.2(3) . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 123.9(4) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C11 C6 C7 119.2(3) . . ?
C11 C6 C3 118.7(3) . . ?
C7 C6 C3 122.1(3) . . ?
O1 C7 C6 118.2(3) . . ?
O1 C7 C8 123.1(3) . . ?
C6 C7 C8 118.7(4) . . ?
C9 C8 C7 121.3(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 118.8(3) . . ?
C8 C9 C22 119.3(3) . 1_456 ?
C10 C9 C22 121.9(4) . 1_456 ?
O2 C10 C11 124.8(4) . . ?
O2 C10 C9 116.0(3) . . ?
C11 C10 C9 119.2(4) . . ?
C10 C11 C6 122.8(4) . . ?
C10 C11 H11 118.6 . . ?
C6 C11 H11 118.6 . . ?
C7 O1 C12 120.2(3) . . ?
O1 C12 C13 106.5(3) . . ?
O1 C12 H12A 110.4 . . ?
C13 C12 H12A 110.4 . . ?
O1 C12 H12B 110.4 . . ?
C13 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C12 C13 C14 113.4(3) . . ?
C12 C13 C16 109.1(4) . . ?
C14 C13 C16 113.2(4) . . ?
C12 C13 H13 106.9 . . ?
C14 C13 H13 106.9 . . ?
C16 C13 H13 106.9 . . ?
C15 C14 C13 115.5(3) . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
C13 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 O2 C17 117.3(3) . . ?
O2 C17 C18 109.7(3) . . ?
O2 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
O2 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C17 C18 C21 110.4(4) . . ?
C17 C18 C19 109.6(3) . . ?
C21 C18 C19 110.8(4) . . ?
C17 C18 H18 108.7 . . ?
C21 C18 H18 108.7 . . ?
C19 C18 H18 108.7 . . ?
C20 C19 C18 114.9(3) . . ?
C20 C19 H19A 108.5 . . ?
C18 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C26 C22 C23 116.0(4) . . ?
C26 C22 C9 124.2(3) . 1_654 ?
C23 C22 C9 119.8(4) . 1_654 ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
N2 C24 C23 123.2(3) . . ?
N2 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
C24 N2 C25 117.0(3) . . ?
C24 N2 Cd2 120.1(2) . . ?
C25 N2 Cd2 122.2(3) . . ?
N2 C25 C26 123.0(4) . . ?
N2 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C25 C26 C22 120.5(4) . . ?
C25 C26 H26 119.8 . . ?
C22 C26 H26 119.8 . . ?
N3 O4 Cd2 126.6(2) . . ?
O5 N3 O3 120.3(3) . . ?
O5 N3 O4 120.5(3) . . ?
O3 N3 O4 119.2(3) . . ?
N4 O6 Cd2 126.5(2) . . ?
O8 N4 O7 122.6(4) . . ?
O8 N4 O6 118.7(3) . . ?
O7 N4 O6 118.7(3) . . ?
S1 O9 Cd2 126.67(17) . . ?
O9 S1 C27 105.3(2) . . ?
O9 S1 C28 104.5(2) . . ?
C27 S1 C28 99.3(2) . . ?
S1 C27 H27A 109.5 . . ?
S1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S1 C28 H28A 109.5 . . ?
S1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
S2 O10 Cd2 123.53(17) . . ?
O10 S2 C29 103.4(2) . . ?
O10 S2 C30 106.0(2) . . ?
C29 S2 C30 97.6(2) . . ?
S2 C29 H29A 109.5 . . ?
S2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
S2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
S2 C30 H30A 109.5 . . ?
S2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
S2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        29.57
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_e2602b
_database_code_depnum_ccdc_archive 'CCDC 1414185'
loop_
_audit_author_name
_audit_author_address
Gruber
;CNRS
France
;
_audit_update_record             
;
2018-11-09 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C78 H96 Cd2 N10 O18, 2(C4 H10 O)'
_chemical_formula_sum            'C86 H116 Cd2 N10 O20'
_chemical_formula_weight         1834.69

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1
_symmetry_space_group_name_Hall  'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   12.4212(4)
_cell_length_b                   14.1095(5)
_cell_length_c                   15.4139(8)
_cell_angle_alpha                105.001(2)
_cell_angle_beta                 101.599(2)
_cell_angle_gamma                111.5660(10)
_cell_volume                     2290.95(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      29.50

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             958
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9584
_exptl_absorpt_correction_T_max  0.9686
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54139
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         29.17
_reflns_number_total             20670
_reflns_number_gt                16212
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0921P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.041(19)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         20670
_refine_ls_number_parameters     1069
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1409
_refine_ls_wR_factor_gt          0.1275
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.034

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.22294(2) 0.96384(2) 0.417672(19) 0.02674(13) Uani 1 1 d . . .
Cd2 Cd 1.28240(2) 1.140027(19) -0.053999(18) 0.02577(13) Uani 1 1 d . . .
N1 N 0.2480(7) 0.8420(6) 0.4832(5) 0.0280(15) Uani 1 1 d . . .
C1 C 0.3162(9) 0.8734(7) 0.5742(7) 0.032(2) Uani 1 1 d . . .
H1 H 0.3662 0.9497 0.6076 0.038 Uiso 1 1 calc R . .
C2 C 0.3205(8) 0.8043(7) 0.6243(6) 0.0302(18) Uani 1 1 d . . .
H2 H 0.3648 0.8321 0.6903 0.036 Uiso 1 1 calc R . .
C3 C 0.2563(8) 0.6926(6) 0.5718(6) 0.0255(15) Uani 1 1 d . . .
C4 C 0.1884(9) 0.6575(8) 0.4800(7) 0.039(2) Uani 1 1 d . . .
H4 H 0.1410 0.5813 0.4442 0.047 Uiso 1 1 calc R . .
C5 C 0.1883(10) 0.7319(8) 0.4389(7) 0.041(2) Uani 1 1 d . . .
H5 H 0.1422 0.7041 0.3732 0.049 Uiso 1 1 calc R . .
C6 C 0.2528(8) 0.6140(6) 0.6258(5) 0.0245(16) Uani 1 1 d . . .
C7 C 0.2467(8) 0.6424(6) 0.7116(6) 0.0298(17) Uani 1 1 d . . .
H7 H 0.2399 0.7080 0.7372 0.036 Uiso 1 1 calc R . .
C8 C 0.2500(8) 0.5769(7) 0.7677(6) 0.0295(17) Uani 1 1 d . . .
C9 C 0.2579(8) 0.4782(7) 0.7299(6) 0.0336(19) Uani 1 1 d . . .
C10 C 0.2676(7) 0.4524(6) 0.6345(5) 0.0244(14) Uani 1 1 d . . .
H10 H 0.2770 0.3885 0.6074 0.029 Uiso 1 1 calc R . .
C11 C 0.2634(8) 0.5183(6) 0.5828(6) 0.0283(17) Uani 1 1 d . . .
O1 O 0.2444(7) 0.6011(5) 0.8580(4) 0.0412(15) Uani 1 1 d . . .
C12 C 0.2304(9) 0.6965(6) 0.8998(6) 0.0346(18) Uani 1 1 d . . .
H12A H 0.1514 0.6900 0.8626 0.041 Uiso 1 1 calc R . .
H12B H 0.2974 0.7617 0.8996 0.041 Uiso 1 1 calc R . .
C13 C 0.2336(9) 0.7085(7) 0.9982(6) 0.049(2) Uani 1 1 d . . .
H13 H 0.1714 0.6382 0.9967 0.059 Uiso 1 1 calc R . .
C14 C 0.1974(9) 0.7988(7) 1.0383(6) 0.051(2) Uani 1 1 d . . .
H14A H 0.2057 0.8097 1.1058 0.061 Uiso 1 1 calc R . .
H14B H 0.2556 0.8680 1.0364 0.061 Uiso 1 1 calc R . .
C15 C 0.0687(7) 0.7764(6) 0.9863(6) 0.0643(19) Uani 1 1 d . . .
H15A H 0.0617 0.7732 0.9210 0.096 Uiso 1 1 calc R . .
H15B H 0.0505 0.8351 1.0191 0.096 Uiso 1 1 calc R . .
H15C H 0.0103 0.7063 0.9850 0.096 Uiso 1 1 calc R . .
C16 C 0.3571(11) 0.7319(9) 1.0619(7) 0.096(4) Uani 1 1 d . . .
H16A H 0.3794 0.6737 1.0350 0.143 Uiso 1 1 calc R . .
H16B H 0.3531 0.7349 1.1253 0.143 Uiso 1 1 calc R . .
H16C H 0.4190 0.8023 1.0667 0.143 Uiso 1 1 calc R . .
O2 O 0.2736(6) 0.4959(5) 0.4942(4) 0.0336(13) Uani 1 1 d . . .
C17 C 0.2893(10) 0.3987(8) 0.4535(7) 0.047(2) Uani 1 1 d . . .
H17A H 0.2156 0.3323 0.4440 0.056 Uiso 1 1 calc R . .
H17B H 0.3610 0.4006 0.4973 0.056 Uiso 1 1 calc R . .
C18 C 0.3089(8) 0.3953(7) 0.3573(6) 0.0435(19) Uani 1 1 d . . .
H18 H 0.3798 0.4658 0.3685 0.052 Uiso 1 1 calc R . .
C19 C 0.2010(8) 0.3848(7) 0.2878(6) 0.0517(19) Uani 1 1 d . . .
H19A H 0.1757 0.4402 0.3182 0.062 Uiso 1 1 calc R . .
H19B H 0.1328 0.3117 0.2709 0.062 Uiso 1 1 calc R . .
C20 C 0.2215(8) 0.3993(7) 0.1948(5) 0.0647(19) Uani 1 1 d . . .
H20A H 0.2822 0.4743 0.2098 0.097 Uiso 1 1 calc R . .
H20B H 0.1439 0.3848 0.1502 0.097 Uiso 1 1 calc R . .
H20C H 0.2513 0.3477 0.1659 0.097 Uiso 1 1 calc R . .
C21 C 0.3425(12) 0.3032(10) 0.3217(8) 0.075(4) Uani 1 1 d . . .
H21A H 0.2745 0.2333 0.3110 0.113 Uiso 1 1 calc R . .
H21B H 0.4161 0.3145 0.3692 0.113 Uiso 1 1 calc R . .
H21C H 0.3586 0.3021 0.2619 0.113 Uiso 1 1 calc R . .
C22 C 0.2596(7) 0.4055(7) 0.7786(6) 0.0265(16) Uani 1 1 d . . .
C23 C 0.3309(8) 0.4439(6) 0.8768(6) 0.040(2) Uani 1 1 d . . .
H23 H 0.3802 0.5200 0.9115 0.048 Uiso 1 1 calc R . .
C24 C 0.3275(9) 0.3686(7) 0.9215(6) 0.0320(18) Uani 1 1 d . . .
H24 H 0.3753 0.3936 0.9864 0.038 Uiso 1 1 calc R . .
N2 N 0.2574(7) 0.2618(6) 0.8730(5) 0.0268(16) Uani 1 1 d . . .
C25 C 0.1922(8) 0.2235(7) 0.7835(6) 0.0308(19) Uani 1 1 d . . .
H25 H 0.1461 0.1467 0.7503 0.037 Uiso 1 1 calc R . .
C26 C 0.1900(9) 0.2942(7) 0.7368(6) 0.038(2) Uani 1 1 d . . .
H26 H 0.1379 0.2645 0.6726 0.045 Uiso 1 1 calc R . .
N3 N 0.3789(7) 0.9874(6) 0.3523(6) 0.0305(17) Uani 1 1 d . . .
C27 C 0.4699(9) 0.9616(8) 0.3817(7) 0.037(2) Uani 1 1 d . . .
H27 H 0.4707 0.9345 0.4320 0.044 Uiso 1 1 calc R . .
C28 C 0.5613(8) 0.9723(7) 0.3432(6) 0.032(2) Uani 1 1 d . . .
H28 H 0.6230 0.9518 0.3659 0.038 Uiso 1 1 calc R . .
C29 C 0.5636(8) 1.0126(7) 0.2716(6) 0.0282(19) Uani 1 1 d . . .
C30 C 0.4680(9) 1.0363(8) 0.2401(7) 0.038(2) Uani 1 1 d . . .
H30 H 0.4636 1.0606 0.1881 0.046 Uiso 1 1 calc R . .
C31 C 0.3809(8) 1.0256(7) 0.2813(6) 0.034(2) Uani 1 1 d . . .
H31 H 0.3186 1.0458 0.2594 0.041 Uiso 1 1 calc R . .
C32 C 0.6603(7) 1.0292(7) 0.2243(6) 0.0278(19) Uani 1 1 d . . .
C33 C 0.7192(8) 0.9618(7) 0.2127(6) 0.0278(19) Uani 1 1 d . . .
C34 C 0.8118(7) 0.9844(7) 0.1713(6) 0.0267(18) Uani 1 1 d . . .
H34 H 0.8541 0.9403 0.1664 0.032 Uiso 1 1 calc R . .
C35 C 0.8441(7) 1.0705(6) 0.1368(6) 0.029(2) Uani 1 1 d . . .
C36 C 0.7836(8) 1.1387(7) 0.1505(7) 0.030(2) Uani 1 1 d . . .
C37 C 0.6969(9) 1.1177(7) 0.1945(7) 0.033(2) Uani 1 1 d . . .
H37 H 0.6599 1.1658 0.2054 0.040 Uiso 1 1 calc R . .
O3 O 0.6846(6) 0.8776(5) 0.2436(5) 0.0450(19) Uani 1 1 d . . .
C38 C 0.7524(9) 0.8143(7) 0.2419(7) 0.032(2) Uani 1 1 d . . .
H38A H 0.8405 0.8630 0.2773 0.038 Uiso 1 1 calc R . .
H38B H 0.7438 0.7760 0.1754 0.038 Uiso 1 1 calc R . .
C39 C 0.7028(10) 0.7300(8) 0.2881(8) 0.047(2) Uani 1 1 d . . .
H39 H 0.7060 0.7716 0.3526 0.056 Uiso 1 1 calc R . .
C40 C 0.7887(10) 0.6809(8) 0.3025(7) 0.0446(19) Uani 1 1 d . . .
H40A H 0.8721 0.7409 0.3388 0.054 Uiso 1 1 calc R . .
H40B H 0.7900 0.6424 0.2394 0.054 Uiso 1 1 calc R . .
C41 C 0.7609(10) 0.6025(7) 0.3529(7) 0.083(3) Uani 1 1 d . . .
H41A H 0.7561 0.6384 0.4147 0.125 Uiso 1 1 calc R . .
H41B H 0.8259 0.5790 0.3628 0.125 Uiso 1 1 calc R . .
H41C H 0.6823 0.5386 0.3146 0.125 Uiso 1 1 calc R . .
C42 C 0.5728(10) 0.6517(10) 0.2343(11) 0.047(2) Uani 1 1 d . . .
H42A H 0.5641 0.6164 0.1678 0.054 Uiso 1 1 calc R . .
H42B H 0.5220 0.6908 0.2370 0.054 Uiso 1 1 calc R . .
H42C H 0.5462 0.5958 0.2624 0.054 Uiso 1 1 calc R . .
O4 O 0.8265(6) 1.2279(5) 0.1237(5) 0.0395(16) Uani 1 1 d . . .
C43 C 0.7610(10) 1.2926(8) 0.1271(8) 0.043(2) Uani 1 1 d . . .
H43A H 0.7629 1.3243 0.1930 0.052 Uiso 1 1 calc R . .
H43B H 0.6744 1.2469 0.0858 0.052 Uiso 1 1 calc R . .
C44 C 0.8217(11) 1.3812(9) 0.0932(8) 0.055(3) Uani 1 1 d . . .
H44 H 0.8376 1.3486 0.0342 0.066 Uiso 1 1 calc R . .
C45 C 0.9437(12) 1.4696(8) 0.1677(9) 0.066(3) Uani 1 1 d . . .
H45A H 0.9263 1.5137 0.2195 0.080 Uiso 1 1 calc R . .
H45B H 0.9885 1.4335 0.1956 0.080 Uiso 1 1 calc R . .
C46 C 1.0285(10) 1.5483(7) 0.1293(8) 0.094(3) Uani 1 1 d . . .
H46A H 1.0318 1.5055 0.0696 0.141 Uiso 1 1 calc R . .
H46B H 1.1111 1.5897 0.1762 0.141 Uiso 1 1 calc R . .
H46C H 0.9958 1.5991 0.1180 0.141 Uiso 1 1 calc R . .
C47 C 0.7332(15) 1.4328(11) 0.0685(11) 0.091(5) Uani 1 1 d . . .
H47A H 0.6650 1.4068 0.0927 0.137 Uiso 1 1 calc R . .
H47B H 0.7012 1.4113 -0.0007 0.137 Uiso 1 1 calc R . .
H47C H 0.7781 1.5128 0.0981 0.137 Uiso 1 1 calc R . .
C48 C 0.9410(8) 1.0889(6) 0.0936(6) 0.0249(18) Uani 1 1 d . . .
C49 C 0.9403(8) 1.1257(7) 0.0167(6) 0.034(2) Uani 1 1 d . . .
H49 H 0.8758 1.1422 -0.0082 0.040 Uiso 1 1 calc R . .
C50 C 1.0335(8) 1.1379(7) -0.0230(6) 0.0300(19) Uani 1 1 d . . .
H50 H 1.0306 1.1633 -0.0744 0.036 Uiso 1 1 calc R . .
N4 N 1.1271(7) 1.1156(6) 0.0072(5) 0.0249(16) Uani 1 1 d . . .
C51 C 1.1272(7) 1.0796(7) 0.0798(6) 0.0234(17) Uani 1 1 d . . .
H51 H 1.1932 1.0641 0.1030 0.028 Uiso 1 1 calc R . .
C52 C 1.0378(7) 1.0635(6) 0.1237(6) 0.0234(17) Uani 1 1 d . . .
H52 H 1.0423 1.0355 0.1735 0.028 Uiso 1 1 calc R . .
N5 N 1.4395(7) 1.1351(6) -0.1114(6) 0.0324(18) Uani 1 1 d . . .
C53 C 1.4593(10) 1.1627(9) -0.1878(8) 0.047(3) Uani 1 1 d . . .
H53 H 1.4162 1.2006 -0.2084 0.056 Uiso 1 1 calc R . .
C54 C 1.5295(9) 1.1440(8) -0.2364(7) 0.037(2) Uani 1 1 d . . .
H54 H 1.5317 1.1628 -0.2911 0.044 Uiso 1 1 calc R . .
C55 C 1.6027(7) 1.0940(6) -0.2034(6) 0.0250(17) Uani 1 1 d . . .
C56 C 1.5861(10) 1.0662(8) -0.1274(7) 0.045(2) Uani 1 1 d . . .
H56 H 1.6301 1.0307 -0.1036 0.054 Uiso 1 1 calc R . .
C57 C 1.5078(8) 1.0882(8) -0.0847(6) 0.0361(18) Uani 1 1 d . . .
H57 H 1.5018 1.0681 -0.0309 0.043 Uiso 1 1 calc R . .
C58 C 1.6844(8) 1.0702(7) -0.2547(6) 0.0269(17) Uani 1 1 d . . .
C59 C 1.7102(9) 1.1240(7) -0.3242(7) 0.037(2) Uani 1 1 d . . .
H59 H 1.6747 1.1716 -0.3327 0.044 Uiso 1 1 calc R . .
C60 C 1.7801(10) 1.1082(8) -0.3743(7) 0.035(2) Uani 1 1 d . . .
C61 C 1.8308(8) 1.0325(6) -0.3676(6) 0.0233(16) Uani 1 1 d . . .
C62 C 1.8032(9) 0.9807(8) -0.3091(8) 0.040(2) Uani 1 1 d . . .
H62 H 1.8328 0.9280 -0.3062 0.048 Uiso 1 1 calc R . .
C63 C 1.7319(9) 0.9984(8) -0.2494(7) 0.034(2) Uani 1 1 d . . .
O5 O 1.8067(8) 1.1628(6) -0.4350(6) 0.062(2) Uani 1 1 d . . .
C64 C 1.7439(12) 1.2274(9) -0.4537(7) 0.053(3) Uani 1 1 d . . .
H64A H 1.7671 1.2897 -0.3945 0.064 Uiso 1 1 calc R . .
H64B H 1.6542 1.1819 -0.4748 0.064 Uiso 1 1 calc R . .
C65 C 1.7761(9) 1.2683(8) -0.5267(7) 0.051(2) Uani 1 1 d D . .
H65 H 1.7526 1.2029 -0.5844 0.061 Uiso 1 1 calc R . .
C66 C 1.9132(11) 1.3400(9) -0.5013(8) 0.068(3) Uani 1 1 d D . .
H66A H 1.9601 1.3059 -0.4725 0.081 Uiso 1 1 calc R . .
H66B H 1.9366 1.4125 -0.4535 0.081 Uiso 1 1 calc R . .
C67 C 1.9466(7) 1.3551(6) -0.5879(5) 0.068(3) Uani 1 1 d D . .
H67A H 1.9128 1.2834 -0.6389 0.081 Uiso 1 1 calc R . .
H67B H 2.0360 1.3907 -0.5711 0.081 Uiso 1 1 calc R . .
H67C H 1.9126 1.4008 -0.6095 0.081 Uiso 1 1 calc R . .
C68 C 1.6957(8) 1.3252(8) -0.5539(7) 0.068(2) Uani 1 1 d D . .
H68A H 1.6091 1.2718 -0.5795 0.102 Uiso 1 1 calc R . .
H68B H 1.7183 1.3547 -0.6020 0.102 Uiso 1 1 calc R . .
H68C H 1.7090 1.3850 -0.4972 0.102 Uiso 1 1 calc R . .
O6 O 1.7039(6) 0.9443(6) -0.1898(5) 0.0511(17) Uani 1 1 d . . .
C69 C 1.7494(9) 0.8648(8) -0.1864(8) 0.043(2) Uani 1 1 d . . .
H69A H 1.8401 0.9000 -0.1620 0.051 Uiso 1 1 calc R . .
H69B H 1.7206 0.8078 -0.2502 0.051 Uiso 1 1 calc R . .
C70 C 1.6957(9) 0.8154(8) -0.1175(7) 0.047(2) Uani 1 1 d D . .
H70 H 1.7143 0.8752 -0.0569 0.056 Uiso 1 1 calc R . .
C73 C 1.5617(11) 0.7485(10) -0.1624(9) 0.092(4) Uani 1 1 d D . .
H73A H 1.5445 0.6873 -0.2194 0.138 Uiso 1 1 calc R . .
H73B H 1.5241 0.7938 -0.1801 0.138 Uiso 1 1 calc R . .
H73C H 1.5275 0.7200 -0.1174 0.138 Uiso 1 1 calc R . .
C71 C 1.7513(8) 0.7408(8) -0.0972(8) 0.073(3) Uani 1 1 d D . .
H71A H 1.8408 0.7856 -0.0651 0.088 Uiso 1 1 calc R . .
H71B H 1.7390 0.6872 -0.1587 0.088 Uiso 1 1 calc R . .
C74 C 1.9097(7) 1.0112(7) -0.4238(6) 0.0265(17) Uani 1 1 d . . .
C75 C 1.9287(10) 1.0482(9) -0.5001(7) 0.053(3) Uani 1 1 d . . .
H75 H 1.8843 1.0843 -0.5225 0.064 Uiso 1 1 calc R . .
C76 C 2.0139(11) 1.0303(9) -0.5415(8) 0.060(3) Uani 1 1 d . . .
H76 H 2.0333 1.0619 -0.5871 0.072 Uiso 1 1 calc R . .
N6 N 2.0689(7) 0.9699(6) -0.5186(5) 0.0270(17) Uani 1 1 d . . .
C77 C 2.0483(9) 0.9299(8) -0.4531(7) 0.050(3) Uani 1 1 d . . .
H77 H 2.0893 0.8895 -0.4348 0.060 Uiso 1 1 calc R . .
C78 C 1.9631(10) 0.9479(8) -0.4094(7) 0.050(3) Uani 1 1 d . . .
H78 H 1.9430 0.9118 -0.3666 0.060 Uiso 1 1 calc R . .
O7 O 0.2773(8) 1.1588(6) 0.4641(6) 0.053(2) Uani 1 1 d . . .
O8 O 0.3710(9) 1.1072(6) 0.5659(5) 0.068(3) Uani 1 1 d . . .
O9 O 0.4014(11) 1.2736(7) 0.6080(7) 0.117(4) Uani 1 1 d . . .
N7 N 0.3581(9) 1.1846(7) 0.5472(7) 0.060(2) Uani 1 1 d . . .
O10 O 0.0936(6) 0.9539(5) 0.2745(5) 0.0384(15) Uani 1 1 d . . .
O11 O 0.0877(7) 0.7997(6) 0.2792(5) 0.0483(19) Uani 1 1 d . . .
O12 O -0.0345(7) 0.8057(6) 0.1580(4) 0.0502(19) Uani 1 1 d . . .
N8 N 0.0441(7) 0.8513(7) 0.2339(6) 0.0367(19) Uani 1 1 d . . .
O13 O 1.2309(8) 0.9444(6) -0.1038(6) 0.059(2) Uani 1 1 d . . .
O14 O 1.1458(8) 0.9971(6) -0.1992(5) 0.0517(19) Uani 1 1 d . . .
O15 O 1.1315(9) 0.8325(7) -0.2477(7) 0.085(3) Uani 1 1 d . . .
N9 N 1.1720(7) 0.9241(6) -0.1850(6) 0.0412(17) Uani 1 1 d . . .
O16 O 1.4262(7) 1.3087(6) 0.0893(5) 0.0472(18) Uani 1 1 d . . .
O17 O 1.4107(7) 1.1513(6) 0.0867(5) 0.0427(17) Uani 1 1 d . . .
O18 O 1.5464(7) 1.2988(7) 0.2065(5) 0.056(2) Uani 1 1 d . . .
N10 N 1.4614(7) 1.2542(7) 0.1297(5) 0.0348(18) Uani 1 1 d . . .
C79 C 0.5482(14) 0.7612(16) 0.5043(12) 0.114(6) Uani 1 1 d . . .
H79A H 0.5812 0.8276 0.5611 0.171 Uiso 1 1 calc R . .
H79B H 0.4603 0.7370 0.4749 0.171 Uiso 1 1 calc R . .
H79C H 0.5906 0.7769 0.4589 0.171 Uiso 1 1 calc R . .
C80 C 0.5673(15) 0.6728(15) 0.5320(13) 0.136(9) Uani 1 1 d . . .
H80A H 0.5215 0.6537 0.5755 0.163 Uiso 1 1 calc R . .
H80B H 0.5375 0.6062 0.4748 0.163 Uiso 1 1 calc R . .
O19 O 0.6894(8) 0.7111(7) 0.5761(6) 0.073(2) Uani 1 1 d . . .
C81 C 0.7166(16) 0.6259(11) 0.5931(12) 0.120(7) Uani 1 1 d . . .
H81A H 0.6890 0.5652 0.5317 0.144 Uiso 1 1 calc R . .
H81B H 0.6704 0.5969 0.6333 0.144 Uiso 1 1 calc R . .
C82 C 0.8461(15) 0.6638(13) 0.6397(11) 0.112(5) Uani 1 1 d . . .
H82A H 0.8870 0.7440 0.6656 0.168 Uiso 1 1 calc R . .
H82B H 0.8818 0.6367 0.5935 0.168 Uiso 1 1 calc R . .
H82C H 0.8572 0.6364 0.6914 0.168 Uiso 1 1 calc R . .
C83 C 0.6587(18) 0.4256(11) 0.7684(13) 0.152(8) Uani 1 1 d . . .
H83A H 0.6191 0.3569 0.7131 0.228 Uiso 1 1 calc R . .
H83B H 0.6329 0.4788 0.7532 0.228 Uiso 1 1 calc R . .
H83C H 0.6348 0.4119 0.8225 0.228 Uiso 1 1 calc R . .
C84 C 0.7979(18) 0.4709(15) 0.7940(15) 0.158(8) Uani 1 1 d . . .
H84A H 0.8243 0.4876 0.7410 0.190 Uiso 1 1 calc R . .
H84B H 0.8399 0.5384 0.8517 0.190 Uiso 1 1 calc R . .
O20 O 0.8228(10) 0.3898(7) 0.8097(8) 0.100(3) Uani 1 1 d . . .
C85 C 0.9487(14) 0.4196(12) 0.8385(10) 0.100(4) Uani 1 1 d . . .
H85A H 0.9917 0.4910 0.8922 0.120 Uiso 1 1 calc R . .
H85B H 0.9793 0.4290 0.7853 0.120 Uiso 1 1 calc R . .
C86 C 0.9798(13) 0.3373(12) 0.8687(11) 0.091(4) Uani 1 1 d . . .
H86A H 0.9384 0.3185 0.9140 0.137 Uiso 1 1 calc R . .
H86B H 1.0687 0.3685 0.8991 0.137 Uiso 1 1 calc R . .
H86C H 0.9525 0.2712 0.8128 0.137 Uiso 1 1 calc R . .
C72 C 1.7010(8) 0.6776(7) -0.0360(6) 0.073(3) Uani 1 1 d D . .
H72A H 1.6756 0.7208 0.0089 0.088 Uiso 1 1 calc R . .
H72B H 1.7648 0.6636 -0.0007 0.088 Uiso 1 1 calc R . .
H72C H 1.6302 0.6077 -0.0771 0.088 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.289(7) . ?
Cd1 N3 2.316(7) . ?
Cd1 N6 2.338(7) 1_356 ?
Cd1 O10 2.391(6) . ?
Cd1 O11 2.425(8) . ?
Cd1 O8 2.425(8) . ?
Cd1 O7 2.441(7) . ?
Cd2 N4 2.267(7) . ?
Cd2 N5 2.315(7) . ?
Cd2 O17 2.347(7) . ?
Cd2 O14 2.362(8) . ?
Cd2 N2 2.360(7) 1_664 ?
Cd2 O13 2.454(7) . ?
Cd2 O16 2.510(7) . ?
N1 C5 1.352(12) . ?
N1 C1 1.344(11) . ?
C1 C2 1.402(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.344(12) . ?
C3 C6 1.544(10) . ?
C4 C5 1.361(12) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.305(11) . ?
C6 C11 1.408(10) . ?
C7 C8 1.425(10) . ?
C7 H7 0.9500 . ?
C8 O1 1.368(10) . ?
C8 C9 1.411(11) . ?
C9 C22 1.423(12) . ?
C9 C10 1.461(11) . ?
C10 C11 1.381(10) . ?
C10 H10 0.9500 . ?
C11 O2 1.363(10) . ?
O1 C12 1.423(9) . ?
C12 C13 1.472(11) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C16 1.510(13) . ?
C13 C14 1.528(11) . ?
C13 H13 1.0000 . ?
C14 C15 1.509(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9801 . ?
C16 H16B 0.9801 . ?
C16 H16C 0.9801 . ?
O2 C17 1.453(10) . ?
C17 C18 1.542(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.470(12) . ?
C18 C21 1.512(12) . ?
C18 H18 1.0000 . ?
C19 C20 1.555(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C26 1.372(12) . ?
C22 C23 1.433(12) . ?
C23 C24 1.401(13) . ?
C23 H23 0.9500 . ?
C24 N2 1.333(11) . ?
C24 H24 0.9500 . ?
N2 C25 1.301(11) . ?
N2 Cd2 2.360(7) 1_446 ?
C25 C26 1.378(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
N3 C31 1.340(11) . ?
N3 C27 1.339(11) . ?
C27 C28 1.361(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.367(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(12) . ?
C29 C32 1.505(10) . ?
C30 C31 1.342(12) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.392(11) . ?
C32 C33 1.395(11) . ?
C33 O3 1.350(10) . ?
C33 C34 1.402(10) . ?
C34 C35 1.408(11) . ?
C34 H34 0.9500 . ?
C35 C36 1.423(11) . ?
C35 C48 1.463(11) . ?
C36 C37 1.369(12) . ?
C36 O4 1.379(10) . ?
C37 H37 0.9500 . ?
O3 C38 1.435(10) . ?
C38 C39 1.541(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.482(13) . ?
C39 C42 1.480(16) . ?
C39 H39 1.0000 . ?
C40 C41 1.490(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O4 C43 1.426(10) . ?
C43 C44 1.485(14) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.530(17) . ?
C44 C47 1.565(17) . ?
C44 H44 1.0000 . ?
C45 C46 1.556(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C52 1.403(11) . ?
C48 C49 1.412(12) . ?
C49 C50 1.392(12) . ?
C49 H49 0.9500 . ?
C50 N4 1.339(11) . ?
C50 H50 0.9500 . ?
N4 C51 1.344(10) . ?
C51 C52 1.392(9) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
N5 C57 1.318(11) . ?
N5 C53 1.373(12) . ?
C53 C54 1.311(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.434(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.358(12) . ?
C55 C58 1.484(10) . ?
C56 C57 1.360(12) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 C63 1.358(12) . ?
C58 C59 1.485(11) . ?
C59 C60 1.311(12) . ?
C59 H59 0.9500 . ?
C60 O5 1.374(10) . ?
C60 C61 1.441(10) . ?
C61 C62 1.321(12) . ?
C61 C74 1.491(10) . ?
C62 C63 1.437(11) . ?
C62 H62 0.9500 . ?
C63 O6 1.357(11) . ?
O5 C64 1.445(12) . ?
C64 C65 1.453(14) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.528(10) . ?
C65 C68 1.553(9) . ?
C65 H65 1.0000 . ?
C66 C67 1.517(10) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
O6 C69 1.437(10) . ?
C69 C70 1.545(13) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C73 1.478(12) . ?
C70 C71 1.517(10) . ?
C70 H70 1.0000 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C71 C72 1.528(10) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C74 C78 1.330(12) . ?
C74 C75 1.433(11) . ?
C75 C76 1.406(11) . ?
C75 H75 0.9500 . ?
C76 N6 1.342(11) . ?
C76 H76 0.9500 . ?
N6 C77 1.302(11) . ?
N6 Cd1 2.338(7) 1_754 ?
C77 C78 1.426(11) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
O7 N7 1.325(12) . ?
O8 N7 1.254(10) . ?
O9 N7 1.198(11) . ?
O10 N8 1.260(10) . ?
O11 N8 1.307(10) . ?
O12 N8 1.195(10) . ?
O13 N9 1.215(11) . ?
O14 N9 1.245(10) . ?
O15 N9 1.240(10) . ?
O16 N10 1.247(9) . ?
O17 N10 1.267(10) . ?
O18 N10 1.239(10) . ?
C79 C80 1.50(2) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 O19 1.358(18) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
O19 C81 1.434(19) . ?
C81 C82 1.45(2) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9803 . ?
C82 H82B 0.9803 . ?
C82 H82C 0.9803 . ?
C83 C84 1.53(3) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 O20 1.356(17) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O20 C85 1.401(17) . ?
C85 C86 1.500(19) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C72 H72A 0.9809 . ?
C72 H72B 0.9809 . ?
C72 H72C 0.9809 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N3 97.2(3) . . ?
N1 Cd1 N6 92.4(2) . 1_356 ?
N3 Cd1 N6 169.7(3) . 1_356 ?
N1 Cd1 O10 136.5(3) . . ?
N3 Cd1 O10 89.5(2) . . ?
N6 Cd1 O10 85.9(2) 1_356 . ?
N1 Cd1 O11 83.4(3) . . ?
N3 Cd1 O11 89.5(3) . . ?
N6 Cd1 O11 95.2(3) 1_356 . ?
O10 Cd1 O11 53.5(2) . . ?
N1 Cd1 O8 86.9(3) . . ?
N3 Cd1 O8 89.2(3) . . ?
N6 Cd1 O8 87.8(3) 1_356 . ?
O10 Cd1 O8 136.4(2) . . ?
O11 Cd1 O8 170.0(2) . . ?
N1 Cd1 O7 139.8(3) . . ?
N3 Cd1 O7 90.3(2) . . ?
N6 Cd1 O7 80.0(2) 1_356 . ?
O10 Cd1 O7 82.7(3) . . ?
O11 Cd1 O7 136.3(3) . . ?
O8 Cd1 O7 53.7(3) . . ?
N4 Cd2 N5 169.0(2) . . ?
N4 Cd2 O17 90.8(2) . . ?
N5 Cd2 O17 83.5(3) . . ?
N4 Cd2 O14 90.5(3) . . ?
N5 Cd2 O14 87.0(3) . . ?
O17 Cd2 O14 135.0(3) . . ?
N4 Cd2 N2 98.3(2) . 1_664 ?
N5 Cd2 N2 92.2(2) . 1_664 ?
O17 Cd2 N2 137.3(3) . 1_664 ?
O14 Cd2 N2 86.8(3) . 1_664 ?
N4 Cd2 O13 91.5(3) . . ?
N5 Cd2 O13 78.5(3) . . ?
O17 Cd2 O13 83.7(3) . . ?
O14 Cd2 O13 51.3(2) . . ?
N2 Cd2 O13 137.1(3) 1_664 . ?
N4 Cd2 O16 91.3(3) . . ?
N5 Cd2 O16 92.6(3) . . ?
O17 Cd2 O16 52.3(2) . . ?
O14 Cd2 O16 172.5(2) . . ?
N2 Cd2 O16 85.7(2) 1_664 . ?
O13 Cd2 O16 135.9(2) . . ?
C5 N1 C1 112.8(7) . . ?
C5 N1 Cd1 124.5(6) . . ?
C1 N1 Cd1 122.4(6) . . ?
N1 C1 C2 126.1(8) . . ?
N1 C1 H1 116.9 . . ?
C2 C1 H1 117.0 . . ?
C1 C2 C3 116.1(8) . . ?
C1 C2 H2 121.8 . . ?
C3 C2 H2 122.1 . . ?
C4 C3 C2 119.6(7) . . ?
C4 C3 C6 122.4(7) . . ?
C2 C3 C6 117.5(7) . . ?
C3 C4 C5 119.4(9) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 125.8(9) . . ?
N1 C5 H5 117.4 . . ?
C4 C5 H5 116.8 . . ?
C7 C6 C11 122.9(7) . . ?
C7 C6 C3 118.3(7) . . ?
C11 C6 C3 118.7(7) . . ?
C6 C7 C8 121.4(7) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.6 . . ?
O1 C8 C9 115.2(7) . . ?
O1 C8 C7 124.9(7) . . ?
C9 C8 C7 119.9(7) . . ?
C8 C9 C22 124.8(8) . . ?
C8 C9 C10 116.1(8) . . ?
C22 C9 C10 119.0(7) . . ?
C11 C10 C9 121.7(7) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.2 . . ?
O2 C11 C10 122.4(7) . . ?
O2 C11 C6 119.6(7) . . ?
C10 C11 C6 117.9(7) . . ?
C8 O1 C12 118.9(6) . . ?
O1 C12 C13 109.0(6) . . ?
O1 C12 H12A 110.0 . . ?
C13 C12 H12A 109.7 . . ?
O1 C12 H12B 109.8 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.3 . . ?
C12 C13 C16 112.7(9) . . ?
C12 C13 C14 109.5(7) . . ?
C16 C13 C14 110.4(7) . . ?
C12 C13 H13 108.1 . . ?
C16 C13 H13 107.8 . . ?
C14 C13 H13 108.3 . . ?
C15 C14 C13 114.5(7) . . ?
C15 C14 H14A 108.3 . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.7 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.4 . . ?
C13 C16 H16B 109.7 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.3 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 O2 C17 118.1(6) . . ?
O2 C17 C18 108.8(8) . . ?
O2 C17 H17A 110.0 . . ?
C18 C17 H17A 110.0 . . ?
O2 C17 H17B 109.7 . . ?
C18 C17 H17B 110.0 . . ?
H17A C17 H17B 108.3 . . ?
C19 C18 C21 112.1(8) . . ?
C19 C18 C17 111.8(7) . . ?
C21 C18 C17 108.7(8) . . ?
C19 C18 H18 108.0 . . ?
C21 C18 H18 108.1 . . ?
C17 C18 H18 108.1 . . ?
C18 C19 C20 114.5(6) . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19A 108.8 . . ?
C18 C19 H19B 108.6 . . ?
C20 C19 H19B 108.5 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 H20A 109.3 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.6 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.4 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C26 C22 C9 123.0(8) . . ?
C26 C22 C23 114.8(7) . . ?
C9 C22 C23 122.2(8) . . ?
C24 C23 C22 119.7(7) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.3 . . ?
N2 C24 C23 120.0(8) . . ?
N2 C24 H24 119.7 . . ?
C23 C24 H24 120.2 . . ?
C25 N2 C24 122.2(7) . . ?
C25 N2 Cd2 119.5(6) . 1_446 ?
C24 N2 Cd2 117.4(6) . 1_446 ?
N2 C25 C26 120.0(8) . . ?
N2 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C22 C26 C25 123.1(8) . . ?
C22 C26 H26 118.4 . . ?
C25 C26 H26 118.5 . . ?
C31 N3 C27 116.6(7) . . ?
C31 N3 Cd1 121.2(6) . . ?
C27 N3 Cd1 122.2(6) . . ?
N3 C27 C28 123.5(8) . . ?
N3 C27 H27 118.2 . . ?
C28 C27 H27 118.3 . . ?
C27 C28 C29 119.6(7) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C28 C29 C30 116.5(7) . . ?
C28 C29 C32 124.4(7) . . ?
C30 C29 C32 119.0(7) . . ?
C31 C30 C29 121.5(8) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.4 . . ?
N3 C31 C30 122.3(8) . . ?
N3 C31 H31 118.7 . . ?
C30 C31 H31 119.0 . . ?
C37 C32 C33 118.4(7) . . ?
C37 C32 C29 119.2(7) . . ?
C33 C32 C29 122.4(7) . . ?
O3 C33 C32 117.8(7) . . ?
O3 C33 C34 122.8(8) . . ?
C32 C33 C34 119.4(7) . . ?
C35 C34 C33 122.1(8) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 117.3(8) . . ?
C34 C35 C48 119.2(7) . . ?
C36 C35 C48 123.5(7) . . ?
C37 C36 O4 125.1(7) . . ?
C37 C36 C35 119.5(8) . . ?
O4 C36 C35 115.1(7) . . ?
C36 C37 C32 123.2(7) . . ?
C36 C37 H37 118.4 . . ?
C32 C37 H37 118.3 . . ?
C33 O3 C38 118.8(7) . . ?
O3 C38 C39 109.1(7) . . ?
O3 C38 H38A 109.6 . . ?
C39 C38 H38A 109.9 . . ?
O3 C38 H38B 110.1 . . ?
C39 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C40 C39 C42 115.8(9) . . ?
C40 C39 C38 107.9(7) . . ?
C42 C39 C38 111.6(9) . . ?
C40 C39 H39 107.5 . . ?
C42 C39 H39 106.5 . . ?
C38 C39 H39 107.2 . . ?
C39 C40 C41 116.0(8) . . ?
C39 C40 H40A 108.3 . . ?
C41 C40 H40A 108.1 . . ?
C39 C40 H40B 108.5 . . ?
C41 C40 H40B 108.4 . . ?
H40A C40 H40B 107.3 . . ?
C40 C41 H41A 109.7 . . ?
C40 C41 H41B 109.3 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.4 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 108.8 . . ?
C39 C42 H42B 109.6 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 110.0 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36 O4 C43 117.2(7) . . ?
O4 C43 C44 107.4(8) . . ?
O4 C43 H43A 110.1 . . ?
C44 C43 H43A 110.2 . . ?
O4 C43 H43B 110.4 . . ?
C44 C43 H43B 110.3 . . ?
H43A C43 H43B 108.5 . . ?
C43 C44 C45 111.8(10) . . ?
C43 C44 C47 108.8(10) . . ?
C45 C44 C47 110.0(9) . . ?
C43 C44 H44 108.9 . . ?
C45 C44 H44 109.0 . . ?
C47 C44 H44 108.4 . . ?
C46 C45 C44 114.8(10) . . ?
C46 C45 H45A 108.8 . . ?
C44 C45 H45A 108.8 . . ?
C46 C45 H45B 108.1 . . ?
C44 C45 H45B 108.5 . . ?
H45A C45 H45B 107.6 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 110.0 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.0 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 108.8 . . ?
C44 C47 H47B 109.9 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.7 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C52 C48 C49 115.8(7) . . ?
C52 C48 C35 120.6(7) . . ?
C49 C48 C35 123.5(8) . . ?
C50 C49 C48 120.4(8) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
N4 C50 C49 123.6(8) . . ?
N4 C50 H50 118.2 . . ?
C49 C50 H50 118.2 . . ?
C50 N4 C51 116.0(7) . . ?
C50 N4 Cd2 123.8(5) . . ?
C51 N4 Cd2 120.1(5) . . ?
N4 C51 C52 124.9(8) . . ?
N4 C51 H51 117.7 . . ?
C52 C51 H51 117.4 . . ?
C51 C52 C48 119.2(7) . . ?
C51 C52 H52 120.4 . . ?
C48 C52 H52 120.4 . . ?
C57 N5 C53 111.4(7) . . ?
C57 N5 Cd2 123.4(6) . . ?
C53 N5 Cd2 124.3(6) . . ?
C54 C53 N5 128.9(9) . . ?
C54 C53 H53 115.6 . . ?
N5 C53 H53 115.5 . . ?
C53 C54 C55 117.2(8) . . ?
C53 C54 H54 121.4 . . ?
C55 C54 H54 121.3 . . ?
C56 C55 C54 115.3(8) . . ?
C56 C55 C58 124.2(7) . . ?
C54 C55 C58 120.4(7) . . ?
C57 C56 C55 121.5(9) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
N5 C57 C56 125.6(8) . . ?
N5 C57 H57 117.3 . . ?
C56 C57 H57 117.1 . . ?
C63 C58 C59 116.1(7) . . ?
C63 C58 C55 126.6(7) . . ?
C59 C58 C55 117.1(7) . . ?
C60 C59 C58 122.5(8) . . ?
C60 C59 H59 118.8 . . ?
C58 C59 H59 118.7 . . ?
C59 C60 O5 121.2(8) . . ?
C59 C60 C61 120.9(8) . . ?
O5 C60 C61 117.9(7) . . ?
C62 C61 C60 116.6(7) . . ?
C62 C61 C74 120.6(7) . . ?
C60 C61 C74 122.7(7) . . ?
C61 C62 C63 124.9(8) . . ?
C61 C62 H62 117.6 . . ?
C63 C62 H62 117.5 . . ?
C58 C63 O6 116.8(7) . . ?
C58 C63 C62 118.9(8) . . ?
O6 C63 C62 124.2(8) . . ?
C60 O5 C64 119.3(7) . . ?
O5 C64 C65 110.2(8) . . ?
O5 C64 H64A 109.6 . . ?
C65 C64 H64A 109.7 . . ?
O5 C64 H64B 109.6 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C64 C65 C66 114.0(9) . . ?
C64 C65 C68 108.9(8) . . ?
C66 C65 C68 113.2(9) . . ?
C64 C65 H65 106.7 . . ?
C66 C65 H65 106.7 . . ?
C68 C65 H65 106.8 . . ?
C65 C66 C67 111.9(8) . . ?
C65 C66 H66A 108.6 . . ?
C67 C66 H66A 108.9 . . ?
C65 C66 H66B 109.6 . . ?
C67 C66 H66B 109.8 . . ?
H66A C66 H66B 108.0 . . ?
C66 C67 H67A 109.7 . . ?
C66 C67 H67B 109.7 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 108.9 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.4 . . ?
C65 C68 H68B 109.4 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.7 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C63 O6 C69 117.5(7) . . ?
O6 C69 C70 104.0(6) . . ?
O6 C69 H69A 111.0 . . ?
C70 C69 H69A 111.3 . . ?
O6 C69 H69B 110.9 . . ?
C70 C69 H69B 110.6 . . ?
H69A C69 H69B 108.9 . . ?
C73 C70 C71 107.9(9) . . ?
C73 C70 C69 109.8(9) . . ?
C71 C70 C69 109.1(7) . . ?
C73 C70 H70 110.6 . . ?
C71 C70 H70 109.7 . . ?
C69 C70 H70 109.8 . . ?
C70 C73 H73A 110.0 . . ?
C70 C73 H73B 110.3 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 108.2 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C71 C72 116.2(8) . . ?
C70 C71 H71A 108.5 . . ?
C72 C71 H71A 108.4 . . ?
C70 C71 H71B 107.9 . . ?
C72 C71 H71B 108.1 . . ?
H71A C71 H71B 107.3 . . ?
C78 C74 C75 114.0(7) . . ?
C78 C74 C61 120.6(7) . . ?
C75 C74 C61 125.2(7) . . ?
C76 C75 C74 119.0(8) . . ?
C76 C75 H75 120.6 . . ?
C74 C75 H75 120.4 . . ?
N6 C76 C75 122.1(8) . . ?
N6 C76 H76 118.9 . . ?
C75 C76 H76 119.0 . . ?
C77 N6 C76 120.1(8) . . ?
C77 N6 Cd1 121.8(6) . 1_754 ?
C76 N6 Cd1 117.4(6) . 1_754 ?
N6 C77 C78 118.8(8) . . ?
N6 C77 H77 120.7 . . ?
C78 C77 H77 120.5 . . ?
C74 C78 C77 125.1(8) . . ?
C74 C78 H78 117.5 . . ?
C77 C78 H78 117.4 . . ?
N7 O7 Cd1 93.4(5) . . ?
N7 O8 Cd1 96.1(6) . . ?
O9 N7 O8 120.5(10) . . ?
O9 N7 O7 121.5(8) . . ?
O8 N7 O7 116.8(8) . . ?
N8 O10 Cd1 96.9(5) . . ?
N8 O11 Cd1 94.0(5) . . ?
O12 N8 O10 121.6(8) . . ?
O12 N8 O11 123.0(9) . . ?
O10 N8 O11 115.4(8) . . ?
N9 O13 Cd2 93.6(5) . . ?
N9 O14 Cd2 97.3(6) . . ?
O13 N9 O14 116.0(8) . . ?
O13 N9 O15 121.6(9) . . ?
O14 N9 O15 122.1(9) . . ?
N10 O16 Cd2 91.6(5) . . ?
N10 O17 Cd2 98.9(5) . . ?
O18 N10 O17 121.1(8) . . ?
O18 N10 O16 121.7(8) . . ?
O17 N10 O16 117.1(7) . . ?
C80 C79 H79A 109.7 . . ?
C80 C79 H79B 109.6 . . ?
H79A C79 H79B 109.5 . . ?
C80 C79 H79C 109.2 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O19 C80 C79 107.7(14) . . ?
O19 C80 H80A 110.2 . . ?
C79 C80 H80A 109.9 . . ?
O19 C80 H80B 110.1 . . ?
C79 C80 H80B 110.4 . . ?
H80A C80 H80B 108.5 . . ?
C80 O19 C81 110.8(13) . . ?
O19 C81 C82 112.3(11) . . ?
O19 C81 H81A 109.6 . . ?
C82 C81 H81A 109.7 . . ?
O19 C81 H81B 108.7 . . ?
C82 C81 H81B 108.6 . . ?
H81A C81 H81B 107.9 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.0 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 110.0 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.4 . . ?
C84 C83 H83A 109.2 . . ?
C84 C83 H83B 110.0 . . ?
H83A C83 H83B 109.5 . . ?
C84 C83 H83C 109.2 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O20 C84 C83 104.5(15) . . ?
O20 C84 H84A 110.5 . . ?
C83 C84 H84A 110.7 . . ?
O20 C84 H84B 111.2 . . ?
C83 C84 H84B 110.7 . . ?
H84A C84 H84B 109.0 . . ?
C84 O20 C85 112.3(12) . . ?
O20 C85 C86 113.3(11) . . ?
O20 C85 H85A 109.0 . . ?
C86 C85 H85A 108.8 . . ?
O20 C85 H85B 108.8 . . ?
C86 C85 H85B 109.0 . . ?
H85A C85 H85B 107.8 . . ?
C85 C86 H86A 109.6 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.3 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C71 C72 H72A 109.6 . . ?
C71 C72 H72B 109.4 . . ?
H72A C72 H72B 109.4 . . ?
C71 C72 H72C 109.7 . . ?
H72A C72 H72C 109.4 . . ?
H72B C72 H72C 109.4 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        29.17
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.380
_refine_diff_density_min         -0.614
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_e2771b
_database_code_depnum_ccdc_archive 'CCDC 1414189'
loop_
_audit_author_name
_audit_author_address
Gruber
;CNRS
France
;
_audit_update_record             
;
2018-11-09 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H40 Cd N4 O10 S2'
_chemical_formula_sum            'C28 H40 Cd N4 O10 S2'
_chemical_formula_weight         769.16

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1
_symmetry_space_group_name_Hall  'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   7.4499(3)
_cell_length_b                   9.9281(4)
_cell_length_c                   12.0888(5)
_cell_angle_alpha                88.8060(10)
_cell_angle_beta                 72.7240(10)
_cell_angle_gamma                84.9260(10)
_cell_volume                     850.43(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8203
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      30.01

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             396
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9523
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12095
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         29.03
_reflns_number_total             7152
_reflns_number_gt                7001
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0284P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(12)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7152
_refine_ls_number_parameters     414
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0552
_refine_ls_wR_factor_gt          0.0548
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.27854(4) 0.49728(3) 0.60295(3) 0.01902(4) Uani 1 1 d . . .
N1 N 1.1548(5) 0.4894(3) 0.4515(3) 0.0204(8) Uani 1 1 d . . .
C1 C 0.9725(6) 0.5295(4) 0.4717(4) 0.0232(10) Uani 1 1 d . . .
H1 H 0.9042 0.5646 0.5462 0.028 Uiso 1 1 calc R . .
C2 C 0.8775(7) 0.5226(5) 0.3899(4) 0.0224(10) Uani 1 1 d . . .
H2 H 0.7469 0.5516 0.4092 0.027 Uiso 1 1 calc R . .
C3 C 0.9738(6) 0.4729(4) 0.2786(4) 0.0204(9) Uani 1 1 d . . .
C4 C 1.1632(7) 0.4284(5) 0.2580(4) 0.0254(9) Uani 1 1 d . . .
H4 H 1.2346 0.3911 0.1848 0.031 Uiso 1 1 calc R . .
C5 C 1.2472(6) 0.4391(4) 0.3458(3) 0.0211(8) Uani 1 1 d . . .
H5 H 1.3770 0.4090 0.3300 0.025 Uiso 1 1 calc R . .
C6 C 0.8750(6) 0.4761(5) 0.1866(4) 0.0228(9) Uani 1 1 d . . .
C7 C 0.9109(6) 0.3841(4) 0.0966(4) 0.0242(9) Uani 1 1 d . . .
C8 C 0.8151(6) 0.3987(4) 0.0163(4) 0.0239(9) Uani 1 1 d . . .
H8 H 0.8480 0.3367 -0.0468 0.029 Uiso 1 1 calc R . .
C9 C 0.6718(6) 0.4999(5) 0.0229(4) 0.0220(9) Uani 1 1 d . . .
C10 C 0.6193(6) 0.5916(4) 0.1197(4) 0.0210(8) Uani 1 1 d . . .
C11 C 0.7300(7) 0.5796(4) 0.1979(4) 0.0246(10) Uani 1 1 d . . .
H11 H 0.7048 0.6434 0.2593 0.030 Uiso 1 1 calc R . .
O1 O 1.0520(5) 0.2818(3) 0.0906(3) 0.0309(7) Uani 1 1 d . . .
C12 C 1.0833(5) 0.1765(3) 0.0049(3) 0.0277(7) Uani 1 1 d D . .
H12 H 1.0849 0.2179 -0.0715 0.033 Uiso 1 1 calc R . .
C13 C 1.2740(4) 0.1016(3) -0.0049(3) 0.0388(7) Uani 1 1 d D . .
H13A H 1.2708 0.0613 0.0712 0.047 Uiso 1 1 calc R . .
H13B H 1.2960 0.0266 -0.0613 0.047 Uiso 1 1 calc R . .
C14 C 1.4332(6) 0.1865(5) -0.0412(4) 0.0532(11) Uani 1 1 d D . .
H14A H 1.4212 0.2543 0.0189 0.080 Uiso 1 1 calc R . .
H14B H 1.4325 0.2320 -0.1138 0.080 Uiso 1 1 calc R . .
H14C H 1.5519 0.1297 -0.0530 0.080 Uiso 1 1 calc R . .
C15 C 0.9281(5) 0.0825(3) 0.0410(3) 0.0444(8) Uani 1 1 d . . .
H15A H 0.8063 0.1336 0.0488 0.067 Uiso 1 1 calc R . .
H15B H 0.9275 0.0411 0.1154 0.067 Uiso 1 1 calc R . .
H15C H 0.9498 0.0115 -0.0179 0.067 Uiso 1 1 calc R . .
O2 O 0.4755(5) 0.6857(3) 0.1248(3) 0.0366(8) Uani 1 1 d . . .
C16 C 0.4073(5) 0.7829(3) 0.2203(3) 0.0292(7) Uani 1 1 d . . .
H16 H 0.4239 0.7417 0.2932 0.035 Uiso 1 1 calc R . .
C17 C 0.5212(5) 0.9041(3) 0.1874(3) 0.0379(7) Uani 1 1 d . . .
H17A H 0.5237 0.9324 0.1080 0.045 Uiso 1 1 calc R . .
H17B H 0.6527 0.8778 0.1869 0.045 Uiso 1 1 calc R . .
C18 C 0.4413(7) 1.0248(4) 0.2706(4) 0.0731(13) Uani 1 1 d . . .
H18A H 0.4566 1.0021 0.3468 0.110 Uiso 1 1 calc R . .
H18B H 0.3070 1.0450 0.2781 0.110 Uiso 1 1 calc R . .
H18C H 0.5095 1.1039 0.2399 0.110 Uiso 1 1 calc R . .
C19 C 0.2043(6) 0.8132(4) 0.2321(4) 0.0459(10) Uani 1 1 d . . .
H19A H 0.1375 0.7324 0.2590 0.069 Uiso 1 1 calc R . .
H19B H 0.1890 0.8405 0.1568 0.069 Uiso 1 1 calc R . .
H19C H 0.1519 0.8868 0.2883 0.069 Uiso 1 1 calc R . .
C20 C 0.5725(7) 0.5103(4) -0.0663(4) 0.0213(9) Uani 1 1 d . . .
C21 C 0.3788(6) 0.5448(5) -0.0472(4) 0.0247(9) Uani 1 1 d . . .
H21 H 0.3012 0.5718 0.0280 0.030 Uiso 1 1 calc R . .
C22 C 0.3001(7) 0.5396(5) -0.1373(4) 0.0277(10) Uani 1 1 d . . .
H22 H 0.1684 0.5622 -0.1219 0.033 Uiso 1 1 calc R . .
N2 N 0.4033(5) 0.5037(4) -0.2459(3) 0.0224(8) Uani 1 1 d . . .
C23 C 0.5886(6) 0.4725(4) -0.2647(4) 0.0232(9) Uani 1 1 d . . .
H23 H 0.6635 0.4461 -0.3406 0.028 Uiso 1 1 calc R . .
C24 C 0.6754(7) 0.4770(5) -0.1794(4) 0.0222(10) Uani 1 1 d . . .
H24 H 0.8081 0.4568 -0.1983 0.027 Uiso 1 1 calc R . .
O3 O 1.5334(5) 0.3510(3) 0.5085(3) 0.0279(7) Uani 1 1 d . . .
S1 S 1.54037(18) 0.19777(11) 0.49548(11) 0.0300(3) Uani 1 1 d . . .
C25 C 1.7812(6) 0.1518(5) 0.4130(5) 0.0394(13) Uani 1 1 d . . .
H25A H 1.8660 0.1911 0.4493 0.059 Uiso 1 1 calc R . .
H25B H 1.8036 0.1861 0.3338 0.059 Uiso 1 1 calc R . .
H25C H 1.8054 0.0531 0.4107 0.059 Uiso 1 1 calc R . .
C26 C 1.5461(8) 0.1259(5) 0.6323(4) 0.0388(11) Uani 1 1 d . . .
H26A H 1.4305 0.1575 0.6926 0.058 Uiso 1 1 calc R . .
H26B H 1.6559 0.1541 0.6519 0.058 Uiso 1 1 calc R . .
H26C H 1.5551 0.0271 0.6269 0.058 Uiso 1 1 calc R . .
O4 O 1.0294(5) 0.6464(3) 0.7010(3) 0.0276(8) Uani 1 1 d . . .
S2 S 1.02027(18) 0.79797(11) 0.72139(12) 0.0302(3) Uani 1 1 d . . .
C27 C 1.0199(8) 0.8737(5) 0.5893(5) 0.0417(11) Uani 1 1 d . . .
H27A H 0.9174 0.8421 0.5640 0.063 Uiso 1 1 calc R . .
H27B H 1.1409 0.8491 0.5309 0.063 Uiso 1 1 calc R . .
H27C H 1.0013 0.9721 0.5991 0.063 Uiso 1 1 calc R . .
C28 C 0.7819(7) 0.8433(5) 0.7994(5) 0.0487(15) Uani 1 1 d . . .
H28A H 0.7485 0.7925 0.8720 0.073 Uiso 1 1 calc R . .
H28B H 0.7005 0.8222 0.7528 0.073 Uiso 1 1 calc R . .
H28C H 0.7647 0.9405 0.8167 0.073 Uiso 1 1 calc R . .
O5 O 1.1131(4) 0.3289(3) 0.7226(3) 0.0318(8) Uani 1 1 d . . .
N3 N 1.0362(5) 0.2364(4) 0.6876(3) 0.0260(8) Uani 1 1 d . . .
O6 O 1.0558(8) 0.2236(5) 0.5847(3) 0.0836(16) Uani 1 1 d . . .
O7 O 0.9351(6) 0.1646(4) 0.7602(3) 0.0519(11) Uani 1 1 d . . .
O8 O 1.4443(4) 0.6699(3) 0.4912(3) 0.0310(7) Uani 1 1 d . . .
N4 N 1.5260(6) 0.7601(4) 0.5278(4) 0.0303(9) Uani 1 1 d . . .
O9 O 1.6386(6) 0.8263(4) 0.4595(4) 0.0563(11) Uani 1 1 d . . .
O10 O 1.4807(7) 0.7820(4) 0.6316(4) 0.0656(12) 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
Cd1 N1 2.287(3) . ?
Cd1 N2 2.287(3) 1_656 ?
Cd1 O3 2.305(3) . ?
Cd1 O4 2.307(4) . ?
Cd1 O8 2.361(3) . ?
Cd1 O5 2.369(3) . ?
N1 C1 1.332(5) . ?
N1 C5 1.341(6) . ?
C1 C2 1.382(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.400(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(6) . ?
C3 C6 1.504(6) . ?
C4 C5 1.393(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.384(7) . ?
C6 C11 1.401(6) . ?
C7 C8 1.363(6) . ?
C7 O1 1.382(6) . ?
C8 C9 1.386(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.435(6) . ?
C9 C20 1.475(6) . ?
C10 O2 1.346(5) . ?
C10 C11 1.425(5) . ?
C11 H11 0.9500 . ?
O1 C12 1.442(5) . ?
C12 C15 1.508(4) . ?
C12 C13 1.517(4) . ?
C12 H12 1.0000 . ?
C13 C14 1.470(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
O2 C16 1.461(5) . ?
C16 C19 1.480(5) . ?
C16 C17 1.512(4) . ?
C16 H16 1.0000 . ?
C17 C18 1.539(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C24 1.385(7) . ?
C20 C21 1.404(6) . ?
C21 C22 1.386(6) . ?
C21 H21 0.9500 . ?
C22 N2 1.346(6) . ?
C22 H22 0.9500 . ?
N2 C23 1.339(6) . ?
N2 Cd1 2.287(3) 1_454 ?
C23 C24 1.373(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
O3 S1 1.527(3) . ?
S1 C26 1.798(5) . ?
S1 C25 1.798(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O4 S2 1.522(3) . ?
S2 C27 1.751(5) . ?
S2 C28 1.768(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O5 N3 1.266(5) . ?
N3 O6 1.216(5) . ?
N3 O7 1.234(5) . ?
O8 N4 1.281(5) . ?
N4 O9 1.217(5) . ?
N4 O10 1.218(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 N2 179.60(19) . 1_656 ?
N1 Cd1 O3 91.11(13) . . ?
N2 Cd1 O3 88.53(13) 1_656 . ?
N1 Cd1 O4 90.61(12) . . ?
N2 Cd1 O4 89.75(14) 1_656 . ?
O3 Cd1 O4 178.12(16) . . ?
N1 Cd1 O8 82.69(11) . . ?
N2 Cd1 O8 97.47(12) 1_656 . ?
O3 Cd1 O8 86.35(11) . . ?
O4 Cd1 O8 93.09(11) . . ?
N1 Cd1 O5 99.57(11) . . ?
N2 Cd1 O5 80.28(11) 1_656 . ?
O3 Cd1 O5 94.80(12) . . ?
O4 Cd1 O5 85.68(11) . . ?
O8 Cd1 O5 177.43(14) . . ?
C1 N1 C5 116.9(4) . . ?
C1 N1 Cd1 117.5(3) . . ?
C5 N1 Cd1 125.4(3) . . ?
N1 C1 C2 123.5(4) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 120.0(4) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 116.7(4) . . ?
C4 C3 C6 123.2(5) . . ?
C2 C3 C6 120.1(4) . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 123.6(4) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
C7 C6 C11 118.7(4) . . ?
C7 C6 C3 125.7(4) . . ?
C11 C6 C3 115.5(4) . . ?
C8 C7 O1 122.7(4) . . ?
C8 C7 C6 120.7(5) . . ?
O1 C7 C6 116.6(4) . . ?
C7 C8 C9 122.8(5) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C8 C9 C10 118.6(4) . . ?
C8 C9 C20 120.4(4) . . ?
C10 C9 C20 121.0(4) . . ?
O2 C10 C11 125.9(4) . . ?
O2 C10 C9 116.7(4) . . ?
C11 C10 C9 117.3(4) . . ?
C6 C11 C10 121.6(4) . . ?
C6 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C7 O1 C12 118.8(3) . . ?
O1 C12 C15 109.9(3) . . ?
O1 C12 C13 107.5(3) . . ?
C15 C12 C13 111.1(3) . . ?
O1 C12 H12 109.5 . . ?
C15 C12 H12 109.5 . . ?
C13 C12 H12 109.5 . . ?
C14 C13 C12 114.3(3) . . ?
C14 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
C14 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
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 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 O2 C16 121.6(3) . . ?
O2 C16 C19 104.7(3) . . ?
O2 C16 C17 107.4(3) . . ?
C19 C16 C17 113.7(3) . . ?
O2 C16 H16 110.3 . . ?
C19 C16 H16 110.3 . . ?
C17 C16 H16 110.3 . . ?
C16 C17 C18 112.8(3) . . ?
C16 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
C16 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C20 C21 115.7(4) . . ?
C24 C20 C9 118.1(4) . . ?
C21 C20 C9 126.2(5) . . ?
C22 C21 C20 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
N2 C22 C21 122.5(4) . . ?
N2 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C23 N2 C22 117.2(4) . . ?
C23 N2 Cd1 119.4(3) . 1_454 ?
C22 N2 Cd1 123.3(3) . 1_454 ?
N2 C23 C24 123.1(4) . . ?
N2 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C23 C24 C20 121.0(5) . . ?
C23 C24 H24 119.5 . . ?
C20 C24 H24 119.5 . . ?
S1 O3 Cd1 127.9(2) . . ?
O3 S1 C26 106.8(2) . . ?
O3 S1 C25 103.4(2) . . ?
C26 S1 C25 98.8(3) . . ?
S1 C25 H25A 109.5 . . ?
S1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S1 C26 H26A 109.5 . . ?
S1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
S1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
S2 O4 Cd1 130.4(2) . . ?
O4 S2 C27 105.6(2) . . ?
O4 S2 C28 104.5(2) . . ?
C27 S2 C28 98.2(3) . . ?
S2 C27 H27A 109.5 . . ?
S2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
S2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
S2 C28 H28A 109.5 . . ?
S2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
S2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 O5 Cd1 124.7(3) . . ?
O6 N3 O7 121.3(4) . . ?
O6 N3 O5 120.1(4) . . ?
O7 N3 O5 118.6(4) . . ?
N4 O8 Cd1 126.3(3) . . ?
O9 N4 O10 121.3(4) . . ?
O9 N4 O8 120.4(4) . . ?
O10 N4 O8 118.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        29.03
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.057
####################################################################### 
# 
# 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_e2672b
_database_code_depnum_ccdc_archive 'CCDC 1414188'
loop_
_audit_author_name
_audit_author_address
Gruber
;CNRS
France
;
_audit_update_record             
;
2018-11-09 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H36 Cd N4 O12 S2'
_chemical_formula_sum            'C26 H36 Cd N4 O12 S2'
_chemical_formula_weight         773.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2
_symmetry_space_group_name_Hall  'C 2y'

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

_cell_length_a                   23.8880(6)
_cell_length_b                   14.0385(3)
_cell_length_c                   9.7174(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9270(10)
_cell_angle_gamma                90.00
_cell_volume                     3227.61(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6811
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      30.06

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9335
_exptl_absorpt_correction_T_max  0.9577
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16659
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         29.17
_reflns_number_total             7248
_reflns_number_gt                6072
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0812P)²+17.1103P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7248
_refine_ls_number_parameters     378
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1634
_refine_ls_wR_factor_gt          0.1532
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.076

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.74993(2) 0.82843(14) -0.24948(6) 0.03196(12) Uani 1 1 d . . .
N1 N 0.8251(3) 0.8849(5) -0.1045(7) 0.0306(16) Uani 1 1 d . . .
C1 C 0.8497(4) 0.9690(9) -0.1410(10) 0.044(3) Uani 1 1 d . . .
H1 H 0.8357 0.9970 -0.2279 0.053 Uiso 1 1 calc R . .
C2 C 0.8932(3) 1.0141(7) -0.0588(7) 0.036(2) Uani 1 1 d . . .
H2 H 0.9092 1.0712 -0.0887 0.043 Uiso 1 1 calc R . .
C3 C 0.9128(3) 0.9744(7) 0.0670(8) 0.031(2) Uani 1 1 d . . .
C4 C 0.8872(3) 0.8970(8) 0.1116(7) 0.044(3) Uani 1 1 d . . .
H4 H 0.8982 0.8720 0.2021 0.052 Uiso 1 1 calc R . .
C5 C 0.8434(3) 0.8541(6) 0.0197(7) 0.030(2) Uani 1 1 d . . .
H5 H 0.8261 0.7987 0.0510 0.036 Uiso 1 1 calc R . .
C6 C 0.95989(17) 1.0278(4) 0.1649(5) 0.035(2) Uani 1 1 d G . .
C7 C 0.96183(17) 1.1265(4) 0.1554(4) 0.035(2) Uani 1 1 d G . .
H7 H 0.9352 1.1592 0.0905 0.042 Uiso 1 1 calc R . .
C8 C 1.00279(18) 1.1774(4) 0.2407(4) 0.034(2) Uani 1 1 d G . .
C9 C 1.04180(16) 1.1296(4) 0.3356(4) 0.034(2) Uani 1 1 d G . .
C10 C 1.03985(17) 1.0309(4) 0.3452(4) 0.037(2) Uani 1 1 d G . .
H10 H 1.0665 0.9983 0.4101 0.045 Uiso 1 1 calc R . .
C11 C 0.99890(18) 0.9800(4) 0.2598(5) 0.038(2) Uani 1 1 d G . .
O1 O 1.0041(2) 1.2762(6) 0.2376(8) 0.057(2) Uani 1 1 d D . .
C12 C 0.9560(4) 1.3215(9) 0.1525(9) 0.062(3) Uani 1 1 d D . .
H12A H 0.9197 1.2978 0.1771 0.075 Uiso 1 1 calc R . .
H12B H 0.9571 1.3105 0.0523 0.075 Uiso 1 1 calc R . .
C13 C 0.9626(8) 1.4257(13) 0.2006(15) 0.062(3) Uani 1 1 d D . .
H13 H 0.9978 1.4552 0.1749 0.075 Uiso 1 1 calc R . .
C14 C 0.9138(6) 1.4558(11) 0.1098(16) 0.062(3) Uani 1 1 d D . .
H14A H 0.9092 1.5244 0.1231 0.075 Uiso 1 1 calc R . .
H14B H 0.8818 1.4218 0.1399 0.075 Uiso 1 1 calc R . .
H14C H 0.9152 1.4427 0.0112 0.075 Uiso 1 1 calc R . .
O2 O 0.9584(5) 1.4407(9) 0.3378(13) 0.062(3) Uani 1 1 d D . .
H2A H 0.9908 1.4399 0.3840 0.075 Uiso 1 1 calc R . .
O3 O 0.9980(3) 0.8835(5) 0.2632(8) 0.057(2) Uani 1 1 d . . .
C15 C 1.0416(4) 0.8334(8) 0.306(3) 0.057(2) Uani 1 1 d D . .
H15A H 1.0486 0.8411 0.4086 0.074 Uiso 1 1 calc R . .
H15B H 1.0739 0.8635 0.2694 0.074 Uiso 1 1 calc R . .
C16 C 1.0447(4) 0.7343(9) 0.279(2) 0.057(2) Uani 1 1 d DU . .
H16 H 1.0550 0.7269 0.1834 0.074 Uiso 1 1 calc R . .
O4 O 0.9905(5) 0.6849(8) 0.282(3) 0.057(2) Uani 1 1 d D . .
H4A H 0.9964 0.6265 0.2957 0.074 Uiso 1 1 calc R . .
C17 C 1.0898(6) 0.6839(9) 0.379(2) 0.057(2) Uani 1 1 d DU . .
H17A H 1.0970 0.7201 0.4659 0.074 Uiso 1 1 calc R . .
H17B H 1.1247 0.6793 0.3371 0.074 Uiso 1 1 calc R . .
H17C H 1.0767 0.6197 0.3986 0.074 Uiso 1 1 calc R . .
C18 C 1.0865(3) 1.1788(7) 0.4267(7) 0.0291(19) Uani 1 1 d . . .
C19 C 1.1140(3) 1.2636(6) 0.3927(9) 0.036(2) Uani 1 1 d . . .
H19 H 1.1015 1.2949 0.3073 0.043 Uiso 1 1 calc R . .
C20 C 1.1576(3) 1.3005(8) 0.4790(9) 0.049(3) Uani 1 1 d . . .
H20 H 1.1760 1.3559 0.4514 0.059 Uiso 1 1 calc R . .
N2 N 1.1761(3) 1.2602(6) 0.6058(7) 0.0307(16) Uani 1 1 d . . .
C21 C 1.1501(3) 1.1894(7) 0.6454(8) 0.035(2) Uani 1 1 d . . .
H21 H 1.1615 1.1656 0.7365 0.042 Uiso 1 1 calc R . .
C22 C 1.1057(3) 1.1441(8) 0.5634(9) 0.044(2) Uani 1 1 d . . .
H22 H 1.0882 1.0901 0.5981 0.053 Uiso 1 1 calc R . .
O5 O 0.6845(3) 0.8366(11) -0.0840(6) 0.060(2) Uani 1 1 d . . .
O6 O 0.7321(5) 0.7413(11) 0.0700(16) 0.197(9) Uani 1 1 d . . .
O7 O 0.6520(4) 0.7547(12) 0.0745(14) 0.164(7) Uani 1 1 d . . .
N3 N 0.6900(3) 0.7732(7) 0.0166(10) 0.057(3) Uani 1 1 d . . .
O8 O 0.8148(2) 0.8279(12) -0.4204(7) 0.0623(19) Uani 1 1 d . . .
O9 O 0.7692(3) 0.9288(6) -0.5253(13) 0.118(4) Uani 1 1 d . . .
O10 O 0.8501(4) 0.8911(8) -0.5801(9) 0.088(3) Uani 1 1 d . . .
N4 N 0.8125(3) 0.8805(6) -0.5131(7) 0.0400(19) Uani 1 1 d . . .
O11 O 0.7171(3) 0.9815(3) -0.2604(6) 0.0575(16) Uani 1 1 d . . .
S1 S 0.69335(12) 1.0532(2) -0.3709(3) 0.0557(8) Uani 1 1 d . . .
C23 C 0.7464(5) 1.1318(10) -0.3983(14) 0.074(4) Uani 1 1 d . . .
H23A H 0.7722 1.1008 -0.4545 0.110 Uiso 1 1 calc R . .
H23B H 0.7673 1.1509 -0.3087 0.110 Uiso 1 1 calc R . .
H23C H 0.7297 1.1882 -0.4473 0.110 Uiso 1 1 calc R . .
C24 C 0.6547(5) 1.1366(9) -0.2846(15) 0.084(4) Uani 1 1 d . . .
H24A H 0.6776 1.1570 -0.1981 0.126 Uiso 1 1 calc R . .
H24B H 0.6198 1.1069 -0.2632 0.126 Uiso 1 1 calc R . .
H24C H 0.6453 1.1921 -0.3447 0.126 Uiso 1 1 calc R . .
O12 O 0.7798(4) 0.6486(12) -0.2392(6) 0.0514(7) Uani 1 1 d . . .
S2 S 0.80738(11) 0.60201(19) -0.1301(2) 0.0514(7) Uani 1 1 d . . .
C25 C 0.7481(4) 0.5259(8) -0.1041(12) 0.058(3) Uani 1 1 d . . .
H25A H 0.7161 0.5655 -0.0858 0.087 Uiso 1 1 calc R . .
H25B H 0.7592 0.4836 -0.0248 0.087 Uiso 1 1 calc R . .
H25C H 0.7370 0.4877 -0.1878 0.087 Uiso 1 1 calc R . .
C26 C 0.8433(5) 0.5209(12) -0.2207(11) 0.079(4) Uani 1 1 d . . .
H26A H 0.8760 0.5522 -0.2519 0.118 Uiso 1 1 calc R . .
H26B H 0.8180 0.4973 -0.3015 0.118 Uiso 1 1 calc R . .
H26C H 0.8563 0.4673 -0.1598 0.118 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.266(6) . ?
Cd1 O11 2.285(6) . ?
Cd1 N2 2.307(6) 3_444 ?
Cd1 O5 2.395(6) . ?
Cd1 O8 2.423(7) . ?
Cd1 O12 2.622(15) . ?
N1 C5 1.300(10) . ?
N1 C1 1.386(13) . ?
C1 C2 1.375(11) . ?
C1 H1 0.9500 . ?
C2 C3 1.367(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.348(14) . ?
C3 C6 1.561(8) . ?
C4 C5 1.413(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7 0.9500 . ?
C8 O1 1.387(10) . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C9 C18 1.462(8) . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 O3 1.356(9) . ?
O1 C12 1.465(9) . ?
C12 C13 1.501(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 H14A 0.9804 . ?
C14 H14B 0.9804 . ?
C14 H14C 0.9804 . ?
O3 C15 1.279(12) . ?
C15 C16 1.421(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O4 1.471(12) . ?
C16 C17 1.523(13) . ?
C16 H16 1.0000 . ?
O4 H4A 0.8412 . ?
C18 C19 1.422(12) . ?
C18 C22 1.430(11) . ?
C19 C20 1.348(11) . ?
C19 H19 0.9500 . ?
C20 N2 1.372(11) . ?
C20 H20 0.9500 . ?
N2 C21 1.261(12) . ?
N2 Cd1 2.307(6) 3_556 ?
C21 C22 1.389(11) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
O5 N3 1.315(15) . ?
O6 N3 1.156(12) . ?
O7 N3 1.162(13) . ?
O8 N4 1.160(13) . ?
O9 N4 1.227(10) . ?
O10 N4 1.189(9) . ?
O11 S1 1.523(6) . ?
S1 C23 1.728(13) . ?
S1 C24 1.773(13) . ?
C23 H23A 0.9801 . ?
C23 H23B 0.9801 . ?
C23 H23C 0.9801 . ?
C24 H24A 0.9801 . ?
C24 H24B 0.9801 . ?
C24 H24C 0.9801 . ?
O12 S2 1.339(9) . ?
S2 C26 1.738(14) . ?
S2 C25 1.820(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
N1 Cd1 O11 86.4(2) . . ?
N1 Cd1 N2 175.9(4) . 3_444 ?
O11 Cd1 N2 97.7(2) . 3_444 ?
N1 Cd1 O5 95.7(2) . . ?
O11 Cd1 O5 74.6(4) . . ?
N2 Cd1 O5 85.1(3) 3_444 . ?
N1 Cd1 O8 84.3(3) . . ?
O11 Cd1 O8 102.6(4) . . ?
N2 Cd1 O8 95.0(3) 3_444 . ?
O5 Cd1 O8 177.2(7) . . ?
N1 Cd1 O12 97.2(3) . . ?
O11 Cd1 O12 175.7(3) . . ?
N2 Cd1 O12 78.7(3) 3_444 . ?
O5 Cd1 O12 102.7(4) . . ?
O8 Cd1 O12 80.1(4) . . ?
C5 N1 C1 114.9(7) . . ?
C5 N1 Cd1 126.6(6) . . ?
C1 N1 Cd1 117.8(6) . . ?
C2 C1 N1 123.9(9) . . ?
C2 C1 H1 118.2 . . ?
N1 C1 H1 117.9 . . ?
C3 C2 C1 118.0(9) . . ?
C3 C2 H2 121.1 . . ?
C1 C2 H2 120.9 . . ?
C4 C3 C2 120.1(7) . . ?
C4 C3 C6 120.8(7) . . ?
C2 C3 C6 118.6(8) . . ?
C3 C4 C5 118.0(7) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 124.7(8) . . ?
N1 C5 H5 117.6 . . ?
C4 C5 H5 117.6 . . ?
C7 C6 C11 120.0 . . ?
C7 C6 C3 117.8(5) . . ?
C11 C6 C3 122.2(5) . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O1 C8 C9 118.8(3) . . ?
O1 C8 C7 121.1(3) . . ?
C9 C8 C7 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 C18 122.7(5) . . ?
C10 C9 C18 117.3(5) . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
O3 C11 C10 120.8(4) . . ?
O3 C11 C6 119.1(4) . . ?
C10 C11 C6 120.0 . . ?
C8 O1 C12 115.4(6) . . ?
O1 C12 C13 102.5(8) . . ?
O1 C12 H12A 111.1 . . ?
C13 C12 H12A 111.3 . . ?
O1 C12 H12B 111.3 . . ?
C13 C12 H12B 111.3 . . ?
H12A C12 H12B 109.2 . . ?
C13 C14 H14C 109.9 . . ?
H14A C14 H14C 109.4 . . ?
H14B C14 H14C 109.4 . . ?
C15 O3 C11 122.8(7) . . ?
O3 C15 C16 122.5(12) . . ?
O3 C15 H15A 106.5 . . ?
C16 C15 H15A 106.6 . . ?
O3 C15 H15B 106.9 . . ?
C16 C15 H15B 106.8 . . ?
H15A C15 H15B 106.6 . . ?
C15 C16 O4 112.9(10) . . ?
C15 C16 C17 112.7(13) . . ?
O4 C16 C17 108.4(13) . . ?
C15 C16 H16 107.5 . . ?
O4 C16 H16 107.7 . . ?
C17 C16 H16 107.4 . . ?
C19 C18 C22 113.7(7) . . ?
C19 C18 C9 125.3(7) . . ?
C22 C18 C9 121.1(8) . . ?
C20 C19 C18 121.3(8) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C19 C20 N2 121.7(9) . . ?
C19 C20 H20 119.1 . . ?
N2 C20 H20 119.2 . . ?
C21 N2 C20 119.3(7) . . ?
C21 N2 Cd1 120.6(5) . 3_556 ?
C20 N2 Cd1 120.0(6) . 3_556 ?
N2 C21 C22 123.7(8) . . ?
N2 C21 H21 118.3 . . ?
C22 C21 H21 118.0 . . ?
C21 C22 C18 120.0(9) . . ?
C21 C22 H22 120.1 . . ?
C18 C22 H22 119.9 . . ?
N3 O5 Cd1 117.3(9) . . ?
O6 N3 O7 112.6(11) . . ?
O6 N3 O5 126.0(10) . . ?
O7 N3 O5 120.4(9) . . ?
N4 O8 Cd1 124.3(8) . . ?
O8 N4 O10 123.1(10) . . ?
O8 N4 O9 112.1(8) . . ?
O10 N4 O9 124.6(11) . . ?
S1 O11 Cd1 138.3(4) . . ?
O11 S1 C23 108.7(5) . . ?
O11 S1 C24 105.7(6) . . ?
C23 S1 C24 95.3(6) . . ?
S1 C23 H23A 109.6 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.4 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S1 C24 H24A 109.7 . . ?
S1 C24 H24B 109.3 . . ?
H24A C24 H24B 109.5 . . ?
S1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 O12 Cd1 127.0(7) . . ?
O12 S2 C26 98.2(6) . . ?
O12 S2 C25 95.0(7) . . ?
C26 S2 C25 97.7(6) . . ?
S2 C25 H25A 109.4 . . ?
S2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S2 C25 H25C 109.6 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
S2 C26 H26A 109.6 . . ?
S2 C26 H26B 109.3 . . ?
H26A C26 H26B 109.5 . . ?
S2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        29.27
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.958
_refine_diff_density_rms         0.126
####################################################################### 
# 
# 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_e2656b
_database_code_depnum_ccdc_archive 'CCDC 1414186'
loop_
_audit_author_name
_audit_author_address
Gruber
;CNRS
France
;
_audit_update_record             
;
2018-11-09 deposited with the CCDC.	2019-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H38 Cd N6 O12'
_chemical_formula_sum            'C28 H38 Cd N6 O12'
_chemical_formula_weight         763.04

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P1
_symmetry_space_group_name_Hall  'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   9.58640(10)
_cell_length_b                   12.4322(2)
_cell_length_c                   15.9217(2)
_cell_angle_alpha                69.2050(10)
_cell_angle_beta                 72.4780(10)
_cell_angle_gamma                73.2950(10)
_cell_volume                     1656.57(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9967
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      29.82

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9576
_exptl_absorpt_correction_T_max  0.9714
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33438
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         29.51
_reflns_number_total             15756
_reflns_number_gt                14057
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0676P)²+1.8074P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         15756
_refine_ls_number_parameters     860
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1304
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.01936(3) 0.84538(2) 0.698600(18) 0.01981(14) Uani 1 1 d . . .
N1 N 0.1255(8) 0.8575(7) 0.5526(5) 0.0202(17) Uani 1 1 d . . .
C1 C 0.1030(10) 0.9508(9) 0.4831(6) 0.030(2) Uani 1 1 d . . .
H1 H 0.0251 1.0146 0.4948 0.036 Uiso 1 1 calc R . .
C2 C 0.1874(9) 0.9631(8) 0.3914(5) 0.0230(19) Uani 1 1 d . . .
H2 H 0.1671 1.0329 0.3431 0.028 Uiso 1 1 calc R . .
C3 C 0.3024(7) 0.8679(8) 0.3746(5) 0.0178(18) Uani 1 1 d . . .
C4 C 0.3156(10) 0.7762(9) 0.4488(6) 0.0237(19) Uani 1 1 d . . .
H4 H 0.3892 0.7085 0.4409 0.028 Uiso 1 1 calc R . .
C5 C 0.2305(10) 0.7719(9) 0.5363(6) 0.0212(18) Uani 1 1 d . . .
H5 H 0.2503 0.7036 0.5859 0.025 Uiso 1 1 calc R . .
C6 C 0.3885(9) 0.8751(8) 0.2830(6) 0.0212(19) Uani 1 1 d . . .
C7 C 0.5449(9) 0.8376(8) 0.2663(5) 0.0192(17) Uani 1 1 d . . .
C8 C 0.6329(8) 0.8346(8) 0.1764(5) 0.0185(17) Uani 1 1 d . . .
H8 H 0.7386 0.8113 0.1660 0.022 Uiso 1 1 calc R . .
C9 C 0.5607(10) 0.8664(8) 0.1044(5) 0.0235(19) Uani 1 1 d . . .
C10 C 0.4035(8) 0.9079(8) 0.1175(5) 0.0171(16) Uani 1 1 d . . .
C11 C 0.3193(9) 0.9109(8) 0.2077(5) 0.0185(17) Uani 1 1 d . . .
H11 H 0.2140 0.9376 0.2175 0.022 Uiso 1 1 calc R . .
O1 O 0.6096(6) 0.8102(7) 0.3376(4) 0.0335(17) Uani 1 1 d . . .
C12 C 0.7717(8) 0.7776(9) 0.3229(5) 0.034(2) Uani 1 1 d . . .
H12A H 0.8183 0.8346 0.2675 0.041 Uiso 1 1 calc R . .
H12B H 0.8077 0.6985 0.3141 0.041 Uiso 1 1 calc R . .
C13 C 0.8106(6) 0.7782(5) 0.4054(4) 0.0286(11) Uani 1 1 d D . .
H13 H 0.7707 0.8586 0.4130 0.034 Uiso 1 1 calc R . .
C14 C 0.7446(5) 0.6966(5) 0.4861(3) 0.093(2) Uani 1 1 d D . .
H14A H 0.7727 0.6985 0.5397 0.139 Uiso 0.50 1 calc PR . .
H14B H 0.7801 0.6173 0.4792 0.139 Uiso 0.50 1 calc PR . .
H14C H 0.6356 0.7179 0.4947 0.139 Uiso 0.50 1 calc PR . .
H14D H 0.6863 0.6573 0.4693 0.139 Uiso 0.50 1 calc PR . .
H14E H 0.6788 0.7385 0.5299 0.139 Uiso 0.50 1 calc PR . .
H14F H 0.8233 0.6379 0.5144 0.139 Uiso 0.50 1 calc PR . .
O2 O 0.9736(8) 0.7531(12) 0.3931(8) 0.093(3) Uani 1 1 d . . .
H2A H 1.0150 0.7384 0.3427 0.139 Uiso 1 1 calc R . .
O3 O 0.3418(7) 0.9332(8) 0.0476(5) 0.045(2) Uani 1 1 d . . .
C15 C 0.1884(12) 0.9389(11) 0.0638(7) 0.038(3) Uani 1 1 d . . .
H15A H 0.1321 1.0123 0.0792 0.046 Uiso 1 1 calc R . .
H15B H 0.1594 0.8718 0.1169 0.046 Uiso 1 1 calc R . .
C16 C 0.1481(12) 0.9358(9) -0.0209(5) 0.042(3) Uani 1 1 d . . .
H16 H 0.0400 0.9671 -0.0220 0.050 Uiso 1 1 calc R . .
O4 O 0.2013(9) 0.8106(6) -0.0219(5) 0.0509(19) Uani 1 1 d . . .
H4A H 0.1571 0.7672 0.0265 0.076 Uiso 1 1 calc R . .
C17 C 0.2603(10) 0.9960(7) -0.1137(4) 0.056(2) Uani 1 1 d . . .
H17A H 0.2406 0.9860 -0.1671 0.084 Uiso 1 1 calc R . .
H17B H 0.3639 0.9584 -0.1093 0.084 Uiso 1 1 calc R . .
H17C H 0.2444 1.0799 -0.1208 0.084 Uiso 1 1 calc R . .
C18 C 0.6592(10) 0.8638(9) 0.0108(6) 0.026(2) Uani 1 1 d . . .
C19 C 0.7741(10) 0.7744(8) 0.0029(6) 0.028(2) Uani 1 1 d . . .
H19 H 0.7934 0.7116 0.0560 0.033 Uiso 1 1 calc R . .
C20 C 0.8622(10) 0.7733(8) -0.0801(5) 0.0258(19) Uani 1 1 d . . .
H20 H 0.9453 0.7097 -0.0824 0.031 Uiso 1 1 calc R . .
N2 N 0.8431(8) 0.8546(8) -0.1604(6) 0.0256(19) Uani 1 1 d . . .
C21 C 0.7211(11) 0.9499(9) -0.1503(7) 0.029(2) Uani 1 1 d . . .
H21 H 0.6999 1.0132 -0.2028 0.035 Uiso 1 1 calc R . .
C22 C 0.6343(10) 0.9497(8) -0.0645(6) 0.029(2) Uani 1 1 d . . .
H22 H 0.5530 1.0138 -0.0587 0.035 Uiso 1 1 calc R . .
O5 O 0.1257(7) 0.9634(6) 0.7167(5) 0.0372(15) Uani 1 1 d . . .
O6 O -0.0608(8) 1.0745(8) 0.6588(5) 0.054(2) Uani 1 1 d . . .
N3 N 0.0474(9) 1.0609(8) 0.6973(7) 0.038(2) Uani 1 1 d . . .
O7 O 0.0738(9) 1.1417(7) 0.7160(7) 0.077(3) Uani 1 1 d . . .
O8 O -0.0528(6) 0.6758(4) 0.6705(3) 0.0343(10) Uani 1 1 d . . .
O9 O -0.1399(6) 0.6208(6) 0.8164(4) 0.0452(13) Uani 1 1 d . . .
N4 N -0.1026(8) 0.6060(7) 0.7399(5) 0.0301(15) Uani 1 1 d . . .
O10 O -0.1186(8) 0.5096(6) 0.7368(4) 0.0417(17) Uani 1 1 d . . .
O11 O 0.1864(7) 0.7064(6) 0.7505(4) 0.0314(16) Uani 1 1 d . . .
C23 C 0.2670(10) 0.7210(9) 0.7928(6) 0.0294(19) Uani 1 1 d . . .
H23 H 0.2231 0.7660 0.8350 0.035 Uiso 1 1 calc R . .
N5 N 0.4116(10) 0.6755(9) 0.7802(6) 0.043(2) Uani 1 1 d . . .
C24 C 0.4904(11) 0.5999(10) 0.7300(8) 0.052(3) Uani 1 1 d . . .
H24A H 0.4227 0.5820 0.7036 0.077 Uiso 1 1 calc R . .
H24B H 0.5379 0.5272 0.7700 0.077 Uiso 1 1 calc R . .
H24C H 0.5673 0.6361 0.6802 0.077 Uiso 1 1 calc R . .
C25 C 0.4989(11) 0.7073(9) 0.8233(7) 0.045(2) Uani 1 1 d . . .
H25A H 0.4330 0.7566 0.8617 0.068 Uiso 1 1 calc R . .
H25B H 0.5715 0.7510 0.7758 0.068 Uiso 1 1 calc R . .
H25C H 0.5518 0.6361 0.8617 0.068 Uiso 1 1 calc R . .
O12 O -0.2405(8) 0.9387(7) 0.6430(5) 0.041(2) Uani 1 1 d . . .
C26 C -0.3079(8) 0.9100(8) 0.6060(5) 0.0247(18) Uani 1 1 d . . .
H26 H -0.2589 0.8477 0.5795 0.030 Uiso 1 1 calc R . .
N6 N -0.4532(8) 0.9618(8) 0.5994(6) 0.033(2) Uani 1 1 d . . .
C27 C -0.5318(10) 0.9124(10) 0.5590(7) 0.050(3) Uani 1 1 d . . .
H27A H -0.6336 0.9587 0.5592 0.076 Uiso 0.50 1 calc PR . .
H27B H -0.5358 0.8307 0.5956 0.076 Uiso 0.50 1 calc PR . .
H27C H -0.4780 0.9150 0.4956 0.076 Uiso 0.50 1 calc PR . .
H27D H -0.4647 0.8443 0.5411 0.076 Uiso 0.50 1 calc PR . .
H27E H -0.5625 0.9722 0.5046 0.076 Uiso 0.50 1 calc PR . .
H27F H -0.6203 0.8879 0.6047 0.076 Uiso 0.50 1 calc PR . .
C28 C -0.5346(10) 1.0575(10) 0.6365(9) 0.063(4) Uani 1 1 d . . .
H28A H -0.4929 1.0541 0.6868 0.094 Uiso 1 1 calc R . .
H28B H -0.6399 1.0516 0.6601 0.094 Uiso 1 1 calc R . .
H28C H -0.5264 1.1322 0.5880 0.094 Uiso 1 1 calc R . .
Cd2 Cd 0.95595(3) 0.35791(2) 0.184569(18) 0.02052(15) Uani 1 1 d . . .
N7 N 0.8178(8) 0.3445(7) 0.3305(5) 0.0214(18) Uani 1 1 d . . .
C29 C 0.8265(9) 0.2435(8) 0.4024(5) 0.0210(17) Uani 1 1 d . . .
H29 H 0.8961 0.1749 0.3925 0.025 Uiso 1 1 calc R . .
C30 C 0.7379(10) 0.2389(9) 0.4876(6) 0.029(2) Uani 1 1 d . . .
H30 H 0.7478 0.1672 0.5359 0.035 Uiso 1 1 calc R . .
C31 C 0.6348(10) 0.3345(8) 0.5061(5) 0.025(2) Uani 1 1 d . . .
C32 C 0.6153(11) 0.4443(9) 0.4327(6) 0.030(2) Uani 1 1 d . . .
H32 H 0.5405 0.5110 0.4416 0.036 Uiso 1 1 calc R . .
C33 C 0.7158(12) 0.4443(9) 0.3474(7) 0.029(2) Uani 1 1 d . . .
H33 H 0.7140 0.5160 0.2988 0.035 Uiso 1 1 calc R . .
C34 C 0.5347(10) 0.3355(8) 0.6019(5) 0.023(2) Uani 1 1 d . . .
C35 C 0.3790(10) 0.3674(9) 0.6145(6) 0.032(2) Uani 1 1 d . . .
C36 C 0.2984(11) 0.3627(9) 0.6997(6) 0.032(2) Uani 1 1 d . . .
H36 H 0.1926 0.3843 0.7090 0.038 Uiso 1 1 calc R . .
C37 C 0.3634(9) 0.3267(8) 0.7775(6) 0.0227(18) Uani 1 1 d . . .
C38 C 0.5142(10) 0.2971(8) 0.7596(6) 0.028(2) Uani 1 1 d . . .
C39 C 0.6015(10) 0.2970(8) 0.6748(6) 0.026(2) Uani 1 1 d . . .
H39 H 0.7068 0.2708 0.6663 0.031 Uiso 1 1 calc R . .
O13 O 0.3239(8) 0.3965(7) 0.5366(5) 0.0373(17) Uani 1 1 d . . .
C40 C 0.1804(9) 0.4654(10) 0.5357(6) 0.043(2) Uani 1 1 d . . .
H40A H 0.1795 0.5188 0.4725 0.052 Uiso 1 1 calc R . .
H40B H 0.1582 0.5147 0.5770 0.052 Uiso 1 1 calc R . .
C41 C 0.0592(7) 0.3990(6) 0.5644(4) 0.0413(14) Uani 1 1 d D . .
H41 H 0.0622 0.3425 0.6271 0.050 Uiso 1 1 calc R . .
O14 O 0.086(2) 0.3349(16) 0.4960(11) 0.0231(10) Uani 1 1 d . . .
H14 H 0.1743 0.3320 0.4656 0.035 Uiso 1 1 calc R . .
C42 C -0.0851(5) 0.4779(5) 0.5681(3) 0.0231(10) Uani 1 1 d D . .
H42A H -0.1636 0.4326 0.5870 0.035 Uiso 0.50 1 calc PR . .
H42B H -0.0889 0.5344 0.5071 0.035 Uiso 0.50 1 calc PR . .
H42C H -0.1006 0.5201 0.6128 0.035 Uiso 0.50 1 calc PR . .
H42D H -0.0718 0.5588 0.5510 0.035 Uiso 0.50 1 calc PR . .
H42E H -0.1465 0.4570 0.6308 0.035 Uiso 0.50 1 calc PR . .
H42F H -0.1348 0.4714 0.5251 0.035 Uiso 0.50 1 calc PR . .
O15 O 0.5768(7) 0.2688(6) 0.8387(4) 0.0284(13) Uani 1 1 d . . .
C43 C 0.7370(10) 0.2565(8) 0.8244(6) 0.0229(17) Uani 1 1 d . . .
H43A H 0.7746 0.3171 0.7682 0.027 Uiso 1 1 calc R . .
H43B H 0.7905 0.1779 0.8179 0.027 Uiso 1 1 calc R . .
C44 C 0.7588(9) 0.2726(8) 0.9097(6) 0.0299(18) Uani 1 1 d . . .
H44 H 0.6993 0.2230 0.9654 0.036 Uiso 1 1 calc R . .
O16 O 0.7144(9) 0.3864(7) 0.9123(5) 0.052(2) Uani 1 1 d . . .
H16A H 0.7349 0.4318 0.8588 0.079 Uiso 1 1 calc R . .
C45 C 0.9392(11) 0.2225(10) 0.9113(7) 0.081(3) Uani 1 1 d . . .
H45A H 0.9545 0.2178 0.9708 0.121 Uiso 1 1 calc R . .
H45B H 0.9980 0.2761 0.8617 0.121 Uiso 1 1 calc R . .
H45C H 0.9712 0.1443 0.9025 0.121 Uiso 1 1 calc R . .
O17 O 0.7975(8) 0.2298(7) 0.1756(5) 0.0455(17) Uani 1 1 d . . .
O18 O 0.9949(8) 0.1352(6) 0.2238(5) 0.0433(18) Uani 1 1 d . . .
N9 N 0.8833(10) 0.1320(8) 0.2045(6) 0.0375(19) Uani 1 1 d . . .
O19 O 0.8551(10) 0.0413(7) 0.2104(7) 0.083(3) Uani 1 1 d . . .
C46 C 0.2723(11) 0.3331(8) 0.8689(6) 0.028(2) Uani 1 1 d . . .
C47 C 0.2993(12) 0.2426(10) 0.9560(6) 0.040(3) Uani 1 1 d . . .
H47 H 0.3791 0.1761 0.9571 0.048 Uiso 1 1 calc R . .
C48 C 0.2007(11) 0.2610(10) 1.0360(6) 0.028(2) Uani 1 1 d . . .
H48 H 0.2181 0.2041 1.0922 0.034 Uiso 1 1 calc R . .
N8 N 0.0913(9) 0.3444(7) 1.0424(4) 0.028(2) Uani 1 1 d . . .
C49 C 0.0592(11) 0.4305(9) 0.9684(6) 0.033(2) Uani 1 1 d . . .
H49 H -0.0238 0.4931 0.9752 0.040 Uiso 1 1 calc R . .
C50 C 0.1491(10) 0.4297(9) 0.8780(6) 0.032(2) Uani 1 1 d . . .
H50 H 0.1272 0.4921 0.8251 0.039 Uiso 1 1 calc R . .
C51 C 0.6583(11) 0.4723(9) 0.0982(6) 0.035(2) Uani 1 1 d . . .
H51 H 0.7007 0.4156 0.0654 0.042 Uiso 1 1 calc R . .
C52 C 0.4222(13) 0.4963(12) 0.0536(8) 0.060(3) Uani 1 1 d . . .
H52A H 0.3491 0.4514 0.0991 0.089 Uiso 1 1 calc R . .
H52B H 0.4862 0.4509 0.0118 0.089 Uiso 1 1 calc R . .
H52C H 0.3698 0.5708 0.0182 0.089 Uiso 1 1 calc R . .
C53 C 0.4444(12) 0.6006(10) 0.1681(10) 0.075(4) Uani 1 1 d . . .
H53A H 0.5209 0.6017 0.1969 0.113 Uiso 1 1 calc R . .
H53B H 0.3623 0.5689 0.2160 0.113 Uiso 1 1 calc R . .
H53C H 0.4063 0.6807 0.1327 0.113 Uiso 1 1 calc R . .
C54 C 1.2610(11) 0.3057(10) 0.2681(6) 0.034(2) Uani 1 1 d . . .
H54 H 1.2192 0.3772 0.2836 0.040 Uiso 1 1 calc R . .
C55 C 1.4647(11) 0.1530(9) 0.2530(6) 0.048(3) Uani 1 1 d . . .
H55A H 1.5547 0.1714 0.2059 0.072 Uiso 1 1 calc R . .
H55B H 1.4002 0.1314 0.2268 0.072 Uiso 1 1 calc R . .
H55C H 1.4932 0.0873 0.3053 0.072 Uiso 1 1 calc R . .
C56 C 1.4638(13) 0.2864(12) 0.3325(8) 0.065(4) Uani 1 1 d . . .
H56A H 1.4065 0.3595 0.3465 0.097 Uiso 1 1 calc R . .
H56B H 1.5627 0.2981 0.2942 0.097 Uiso 1 1 calc R . .
H56C H 1.4750 0.2240 0.3901 0.097 Uiso 1 1 calc R . .
N10 N 1.0322(9) 0.5976(9) 0.1699(8) 0.061(3) Uani 1 1 d . . .
N11 N 0.5153(9) 0.5204(8) 0.1015(5) 0.035(2) Uani 1 1 d . . .
N12 N 1.3861(9) 0.2536(8) 0.2837(5) 0.0332(19) Uani 1 1 d . . .
O20 O 1.0305(12) 0.5540(8) 0.1126(10) 0.061(3) Uani 1 1 d . . .
O21 O 1.0139(11) 0.5318(7) 0.2565(7) 0.061(3) Uani 1 1 d . . .
O22 O 1.0415(9) 0.6971(7) 0.1552(6) 0.061(3) Uani 1 1 d . . .
O23 O 0.7427(8) 0.4929(7) 0.1331(5) 0.0389(18) Uani 1 1 d . . .
O24 O 1.1824(7) 0.2719(6) 0.2328(5) 0.0336(17) 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
Cd1 N2 2.260(8) 1_456 ?
Cd1 N1 2.299(7) . ?
Cd1 O11 2.359(7) . ?
Cd1 O12 2.368(8) . ?
Cd1 O5 2.425(6) . ?
Cd1 O8 2.427(5) . ?
Cd1 O6 2.626(9) . ?
N1 C5 1.278(12) . ?
N1 C1 1.306(12) . ?
C1 C2 1.419(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.408(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.328(13) . ?
C3 C6 1.428(11) . ?
C4 C5 1.378(12) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.408(12) . ?
C6 C11 1.416(12) . ?
C7 O1 1.349(10) . ?
C7 C8 1.433(9) . ?
C8 C9 1.396(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.422(12) . ?
C9 C18 1.512(11) . ?
C10 O3 1.314(10) . ?
C10 C11 1.427(9) . ?
C11 H11 0.9500 . ?
O1 C12 1.456(9) . ?
C12 C13 1.471(9) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.426(7) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
O3 C15 1.400(12) . ?
C15 C16 1.525(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 O4 1.496(12) . ?
C16 C17 1.619(11) . ?
C16 H16 1.0000 . ?
O4 H4A 0.8400 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C22 1.323(13) . ?
C18 C19 1.332(13) . ?
C19 C20 1.339(11) . ?
C19 H19 0.9500 . ?
C20 N2 1.344(12) . ?
C20 H20 0.9500 . ?
N2 C21 1.422(13) . ?
N2 Cd1 2.260(8) 1_654 ?
C21 C22 1.369(12) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
O5 N3 1.216(11) . ?
O6 N3 1.300(11) . ?
N3 O7 1.251(10) . ?
O8 N4 1.200(9) . ?
O9 N4 1.228(8) . ?
N4 O10 1.270(9) . ?
O11 C23 1.250(10) . ?
C23 N5 1.320(12) . ?
C23 H23 0.9500 . ?
N5 C24 1.362(12) . ?
N5 C25 1.433(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
O12 C26 1.186(10) . ?
C26 N6 1.375(11) . ?
C26 H26 0.9500 . ?
N6 C28 1.436(11) . ?
N6 C27 1.483(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
Cd2 N7 2.276(7) . ?
Cd2 N8 2.283(6) 1_654 ?
Cd2 O24 2.353(6) . ?
Cd2 O23 2.393(8) . ?
Cd2 O20 2.508(11) . ?
Cd2 O18 2.552(7) . ?
Cd2 O17 2.559(7) . ?
N7 C29 1.368(11) . ?
N7 C33 1.396(13) . ?
C29 C30 1.358(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.368(13) . ?
C30 H30 0.9500 . ?
C31 C32 1.455(13) . ?
C31 C34 1.540(10) . ?
C32 C33 1.408(12) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.365(13) . ?
C34 C35 1.401(13) . ?
C35 C36 1.333(12) . ?
C35 O13 1.384(12) . ?
C36 C37 1.427(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.352(12) . ?
C37 C46 1.471(11) . ?
C38 C39 1.358(11) . ?
C38 O15 1.446(10) . ?
C39 H39 0.9500 . ?
O13 C40 1.397(12) . ?
C40 C41 1.485(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.446(7) . ?
C41 H41 1.0000 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 H42D 0.9800 . ?
C42 H42E 0.9800 . ?
C42 H42F 0.9800 . ?
O15 C43 1.454(11) . ?
C43 C44 1.522(12) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 O16 1.367(11) . ?
C44 C45 1.666(12) . ?
C44 H44 1.0000 . ?
O16 H16A 0.8400 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
O17 N9 1.274(12) . ?
O18 N9 1.213(11) . ?
N9 O19 1.199(11) . ?
C46 C50 1.436(13) . ?
C46 C47 1.483(14) . ?
C47 C48 1.387(13) . ?
C47 H47 0.9500 . ?
C48 N8 1.253(13) . ?
C48 H48 0.9500 . ?
N8 C49 1.327(13) . ?
N8 Cd2 2.283(6) 1_456 ?
C49 C50 1.440(11) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 O23 1.233(13) . ?
C51 N11 1.322(13) . ?
C51 H51 0.9500 . ?
C52 N11 1.480(12) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N11 1.584(13) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 N12 1.240(13) . ?
C54 O24 1.291(11) . ?
C54 H54 0.9500 . ?
C55 N12 1.429(13) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 N12 1.440(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N10 O22 1.199(11) . ?
N10 O20 1.223(13) . ?
N10 O21 1.318(13) . ?

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
N2 Cd1 N1 173.2(3) 1_456 . ?
N2 Cd1 O11 96.0(3) 1_456 . ?
N1 Cd1 O11 85.9(2) . . ?
N2 Cd1 O12 87.4(3) 1_456 . ?
N1 Cd1 O12 92.5(3) . . ?
O11 Cd1 O12 164.2(2) . . ?
N2 Cd1 O5 85.0(3) 1_456 . ?
N1 Cd1 O5 89.2(2) . . ?
O11 Cd1 O5 76.3(2) . . ?
O12 Cd1 O5 119.5(3) . . ?
N2 Cd1 O8 108.8(2) 1_456 . ?
N1 Cd1 O8 77.8(2) . . ?
O11 Cd1 O8 80.8(2) . . ?
O12 Cd1 O8 83.5(2) . . ?
O5 Cd1 O8 154.39(19) . . ?
N2 Cd1 O6 84.6(3) 1_456 . ?
N1 Cd1 O6 89.1(2) . . ?
O11 Cd1 O6 126.3(2) . . ?
O12 Cd1 O6 69.3(2) . . ?
O5 Cd1 O6 50.2(2) . . ?
O8 Cd1 O6 149.3(2) . . ?
C5 N1 C1 117.5(8) . . ?
C5 N1 Cd1 120.9(6) . . ?
C1 N1 Cd1 121.6(6) . . ?
N1 C1 C2 124.2(8) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C3 C2 C1 117.6(8) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C4 C3 C2 114.0(7) . . ?
C4 C3 C6 126.3(8) . . ?
C2 C3 C6 119.7(8) . . ?
C3 C4 C5 124.9(9) . . ?
C3 C4 H4 117.6 . . ?
C5 C4 H4 117.6 . . ?
N1 C5 C4 121.7(9) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C7 C6 C11 117.9(7) . . ?
C7 C6 C3 120.5(8) . . ?
C11 C6 C3 121.4(7) . . ?
O1 C7 C6 117.1(7) . . ?
O1 C7 C8 121.1(7) . . ?
C6 C7 C8 121.7(8) . . ?
C9 C8 C7 118.9(7) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 121.3(6) . . ?
C8 C9 C18 116.6(8) . . ?
C10 C9 C18 121.9(8) . . ?
O3 C10 C9 118.3(6) . . ?
O3 C10 C11 123.2(7) . . ?
C9 C10 C11 118.3(7) . . ?
C6 C11 C10 121.8(7) . . ?
C6 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C7 O1 C12 119.4(6) . . ?
O1 C12 C13 107.0(6) . . ?
O1 C12 H12A 110.3 . . ?
C13 C12 H12A 110.3 . . ?
O1 C12 H12B 110.3 . . ?
C13 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
C14 C13 C12 111.2(5) . . ?
C14 C13 H13 108.2 . . ?
C12 C13 H13 108.2 . . ?
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 . . ?
C13 C14 H14D 109.5 . . ?
H14A C14 H14D 141.1 . . ?
H14B C14 H14D 56.3 . . ?
H14C C14 H14D 56.3 . . ?
C13 C14 H14E 109.5 . . ?
H14A C14 H14E 56.3 . . ?
H14B C14 H14E 141.1 . . ?
H14C C14 H14E 56.3 . . ?
H14D C14 H14E 109.5 . . ?
C13 C14 H14F 109.5 . . ?
H14A C14 H14F 56.3 . . ?
H14B C14 H14F 56.3 . . ?
H14C C14 H14F 141.1 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C10 O3 C15 119.6(7) . . ?
O3 C15 C16 110.8(8) . . ?
O3 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
O4 C16 C15 105.1(9) . . ?
O4 C16 C17 99.1(7) . . ?
C15 C16 C17 110.1(7) . . ?
O4 C16 H16 113.8 . . ?
C15 C16 H16 113.8 . . ?
C17 C16 H16 113.8 . . ?
C16 O4 H4A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C18 C19 118.8(8) . . ?
C22 C18 C9 121.1(9) . . ?
C19 C18 C9 120.1(9) . . ?
C18 C19 C20 119.9(9) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 N2 125.6(9) . . ?
C19 C20 H20 117.2 . . ?
N2 C20 H20 117.2 . . ?
C20 N2 C21 113.6(8) . . ?
C20 N2 Cd1 125.6(6) . 1_654 ?
C21 N2 Cd1 120.8(7) . 1_654 ?
C22 C21 N2 119.6(9) . . ?
C22 C21 H21 120.2 . . ?
N2 C21 H21 120.2 . . ?
C18 C22 C21 122.6(8) . . ?
C18 C22 H22 118.7 . . ?
C21 C22 H22 118.7 . . ?
N3 O5 Cd1 101.4(5) . . ?
N3 O6 Cd1 89.5(6) . . ?
O5 N3 O7 118.9(9) . . ?
O5 N3 O6 117.4(8) . . ?
O7 N3 O6 123.7(10) . . ?
N4 O8 Cd1 112.8(4) . . ?
O8 N4 O9 124.0(7) . . ?
O8 N4 O10 120.0(7) . . ?
O9 N4 O10 116.0(7) . . ?
C23 O11 Cd1 125.6(6) . . ?
O11 C23 N5 121.7(9) . . ?
O11 C23 H23 119.1 . . ?
N5 C23 H23 119.1 . . ?
C23 N5 C24 127.3(9) . . ?
C23 N5 C25 118.1(9) . . ?
C24 N5 C25 114.6(9) . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 O12 Cd1 132.5(7) . . ?
O12 C26 N6 123.6(9) . . ?
O12 C26 H26 118.2 . . ?
N6 C26 H26 118.2 . . ?
C26 N6 C28 121.7(8) . . ?
C26 N6 C27 119.3(8) . . ?
C28 N6 C27 118.8(8) . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C27 H27D 109.5 . . ?
H27A C27 H27D 141.1 . . ?
H27B C27 H27D 56.3 . . ?
H27C C27 H27D 56.3 . . ?
N6 C27 H27E 109.5 . . ?
H27A C27 H27E 56.3 . . ?
H27B C27 H27E 141.1 . . ?
H27C C27 H27E 56.3 . . ?
H27D C27 H27E 109.5 . . ?
N6 C27 H27F 109.5 . . ?
H27A C27 H27F 56.3 . . ?
H27B C27 H27F 56.3 . . ?
H27C C27 H27F 141.1 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N7 Cd2 N8 171.8(3) . 1_654 ?
N7 Cd2 O24 93.5(2) . . ?
N8 Cd2 O24 85.9(3) 1_654 . ?
N7 Cd2 O23 86.7(2) . . ?
N8 Cd2 O23 96.1(3) 1_654 . ?
O24 Cd2 O23 164.6(2) . . ?
N7 Cd2 O20 109.9(4) . . ?
N8 Cd2 O20 78.3(4) 1_654 . ?
O24 Cd2 O20 91.2(3) . . ?
O23 Cd2 O20 74.4(3) . . ?
N7 Cd2 O18 88.6(3) . . ?
N8 Cd2 O18 83.5(3) 1_654 . ?
O24 Cd2 O18 71.4(3) . . ?
O23 Cd2 O18 124.0(3) . . ?
O20 Cd2 O18 155.7(3) . . ?
N7 Cd2 O17 86.9(2) . . ?
N8 Cd2 O17 86.4(3) 1_654 . ?
O24 Cd2 O17 120.5(3) . . ?
O23 Cd2 O17 74.9(3) . . ?
O20 Cd2 O17 143.8(3) . . ?
O18 Cd2 O17 49.1(2) . . ?
C29 N7 C33 118.0(8) . . ?
C29 N7 Cd2 123.8(6) . . ?
C33 N7 Cd2 118.3(6) . . ?
C30 C29 N7 121.5(8) . . ?
C30 C29 H29 119.2 . . ?
N7 C29 H29 119.2 . . ?
C29 C30 C31 122.0(9) . . ?
C29 C30 H30 119.0 . . ?
C31 C30 H30 119.0 . . ?
C30 C31 C32 119.8(7) . . ?
C30 C31 C34 124.3(8) . . ?
C32 C31 C34 115.9(8) . . ?
C33 C32 C31 115.0(9) . . ?
C33 C32 H32 122.5 . . ?
C31 C32 H32 122.5 . . ?
N7 C33 C32 123.5(9) . . ?
N7 C33 H33 118.3 . . ?
C32 C33 H33 118.3 . . ?
C39 C34 C35 121.1(7) . . ?
C39 C34 C31 118.0(8) . . ?
C35 C34 C31 120.7(9) . . ?
C36 C35 O13 126.4(9) . . ?
C36 C35 C34 117.8(9) . . ?
O13 C35 C34 115.8(7) . . ?
C35 C36 C37 123.1(9) . . ?
C35 C36 H36 118.5 . . ?
C37 C36 H36 118.5 . . ?
C38 C37 C36 115.5(8) . . ?
C38 C37 C46 122.6(9) . . ?
C36 C37 C46 121.6(8) . . ?
C37 C38 C39 123.9(9) . . ?
C37 C38 O15 114.0(7) . . ?
C39 C38 O15 122.1(8) . . ?
C34 C39 C38 118.5(8) . . ?
C34 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C35 O13 C40 118.3(7) . . ?
O13 C40 C41 115.3(9) . . ?
O13 C40 H40A 108.5 . . ?
C41 C40 H40A 108.5 . . ?
O13 C40 H40B 108.5 . . ?
C41 C40 H40B 108.5 . . ?
H40A C40 H40B 107.5 . . ?
C42 C41 C40 110.6(6) . . ?
C42 C41 H41 108.7 . . ?
C40 C41 H41 108.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C42 H42D 109.5 . . ?
H42A C42 H42D 141.1 . . ?
H42B C42 H42D 56.3 . . ?
H42C C42 H42D 56.3 . . ?
C41 C42 H42E 109.5 . . ?
H42A C42 H42E 56.3 . . ?
H42B C42 H42E 141.1 . . ?
H42C C42 H42E 56.3 . . ?
H42D C42 H42E 109.5 . . ?
C41 C42 H42F 109.5 . . ?
H42A C42 H42F 56.3 . . ?
H42B C42 H42F 56.3 . . ?
H42C C42 H42F 141.1 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?
C38 O15 C43 118.6(6) . . ?
O15 C43 C44 105.2(7) . . ?
O15 C43 H43A 110.7 . . ?
C44 C43 H43A 110.7 . . ?
O15 C43 H43B 110.7 . . ?
C44 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
O16 C44 C43 113.4(9) . . ?
O16 C44 C45 110.9(7) . . ?
C43 C44 C45 107.1(7) . . ?
O16 C44 H44 108.5 . . ?
C43 C44 H44 108.5 . . ?
C45 C44 H44 108.5 . . ?
C44 O16 H16A 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N9 O17 Cd2 95.9(6) . . ?
N9 O18 Cd2 97.9(6) . . ?
O19 N9 O18 122.0(10) . . ?
O19 N9 O17 120.7(10) . . ?
O18 N9 O17 117.2(9) . . ?
C50 C46 C37 120.7(9) . . ?
C50 C46 C47 116.0(8) . . ?
C37 C46 C47 123.3(9) . . ?
C48 C47 C46 115.8(9) . . ?
C48 C47 H47 122.1 . . ?
C46 C47 H47 122.1 . . ?
N8 C48 C47 127.3(9) . . ?
N8 C48 H48 116.4 . . ?
C47 C48 H48 116.4 . . ?
C48 N8 C49 121.4(7) . . ?
C48 N8 Cd2 119.6(6) . 1_456 ?
C49 N8 Cd2 118.8(6) . 1_456 ?
N8 C49 C50 120.5(9) . . ?
N8 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C46 C50 C49 119.0(9) . . ?
C46 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
O23 C51 N11 127.0(10) . . ?
O23 C51 H51 116.5 . . ?
N11 C51 H51 116.5 . . ?
N11 C52 H52A 109.5 . . ?
N11 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N11 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N11 C53 H53A 109.5 . . ?
N11 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N11 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N12 C54 O24 126.0(10) . . ?
N12 C54 H54 117.0 . . ?
O24 C54 H54 117.0 . . ?
N12 C55 H55A 109.5 . . ?
N12 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N12 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N12 C56 H56A 109.5 . . ?
N12 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
N12 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O22 N10 O20 125.8(13) . . ?
O22 N10 O21 116.7(11) . . ?
O20 N10 O21 117.4(11) . . ?
C51 N11 C52 124.3(10) . . ?
C51 N11 C53 114.5(9) . . ?
C52 N11 C53 121.1(9) . . ?
C54 N12 C55 120.7(9) . . ?
C54 N12 C56 124.7(10) . . ?
C55 N12 C56 114.6(9) . . ?
N10 O20 Cd2 112.4(10) . . ?
C51 O23 Cd2 125.8(7) . . ?
C54 O24 Cd2 133.5(7) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        29.51
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.394
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.108
