# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_d:\cystal~1\ygz
_database_code_depnum_ccdc_archive 'CCDC 1509880'
_audit_update_record             
;
2016-10-14 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C102 H66 Cd3 Cl6 N6 O6'
_chemical_formula_weight         2021.51

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'
Cl Cl 0.1484 0.1585 '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           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

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

_cell_length_a                   32.872(6)
_cell_length_b                   20.387(3)
_cell_length_c                   13.895(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.722(2)
_cell_angle_gamma                90.00
_cell_volume                     8525(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6914
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      24.85

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4056
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8263
_exptl_absorpt_correction_T_max  0.8340
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            26287
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         27.51
_reflns_number_total             9726
_reflns_number_gt                7050
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 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)+(0.0750P)²+6.0185P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9726
_refine_ls_number_parameters     555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.1375
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.070923(10) 0.291633(14) 0.18827(2) 0.04683(11) Uani 1 1 d . . .
Cl1 Cl 0.12326(6) 0.13971(10) 0.84106(13) 0.1089(6) Uani 1 1 d . . .
O1 O 0.08247(11) 0.31694(16) 0.0475(3) 0.0664(8) Uani 1 1 d . . .
N1 N 0.14521(11) 0.26547(16) 0.2331(3) 0.0515(9) Uani 1 1 d . . .
C1 C 0.1224(2) 0.3044(2) 0.0548(4) 0.0672(14) Uani 1 1 d . . .
Cd2 Cd 0.0000 0.180005(17) 0.2500 0.03424(11) Uani 1 2 d S . .
Cl2 Cl 0.21008(6) 0.58285(10) -0.10661(15) 0.1130(6) Uani 1 1 d . . .
O2 O 0.05039(8) 0.26575(12) 0.3186(2) 0.0425(6) Uani 1 1 d . . .
N2 N 0.06782(9) 0.39142(15) 0.2746(3) 0.0434(7) Uani 1 1 d . . .
C2 C 0.1351(2) 0.3150(3) -0.0284(5) 0.0864(18) Uani 1 1 d . . .
H2 H 0.1142 0.3306 -0.0920 0.104 Uiso 1 1 calc R . .
Cl3 Cl 0.23591(5) 0.09069(10) 0.09210(14) 0.1000(5) Uani 1 1 d . . .
O3 O -0.03941(8) 0.18729(12) 0.35028(19) 0.0400(6) Uani 1 1 d . . .
N3 N 0.03431(9) 0.10950(13) 0.3916(2) 0.0350(6) Uani 1 1 d . . .
C3 C 0.1785(3) 0.3026(3) -0.0179(6) 0.098(2) Uani 1 1 d . . .
H3A H 0.1854 0.3102 -0.0756 0.118 Uiso 1 1 calc R . .
C4 C 0.2103(2) 0.2807(3) 0.0697(6) 0.095(2) Uani 1 1 d . . .
H4A H 0.2390 0.2748 0.0737 0.114 Uiso 1 1 calc R . .
C5 C 0.20020(18) 0.2661(3) 0.1577(5) 0.0739(15) Uani 1 1 d . . .
C6 C 0.15656(16) 0.2783(2) 0.1503(4) 0.0605(12) Uani 1 1 d . . .
C7 C 0.23016(18) 0.2389(3) 0.2503(5) 0.0820(18) Uani 1 1 d . . .
H7A H 0.2589 0.2298 0.2569 0.098 Uiso 1 1 calc R . .
C8 C 0.21860(15) 0.2251(3) 0.3327(5) 0.0724(15) Uani 1 1 d . . .
H8A H 0.2391 0.2069 0.3945 0.087 Uiso 1 1 calc R . .
C9 C 0.17457(13) 0.2391(2) 0.3215(4) 0.0544(11) Uani 1 1 d . . .
C10 C 0.15937(14) 0.2262(2) 0.4048(4) 0.0534(10) Uani 1 1 d . . .
H10A H 0.1314 0.2420 0.3944 0.064 Uiso 1 1 calc R . .
C11 C 0.18120(15) 0.1946(2) 0.4931(4) 0.0580(11) Uani 1 1 d . . .
H11A H 0.2092 0.1790 0.5033 0.070 Uiso 1 1 calc R . .
C12 C 0.16637(15) 0.1814(2) 0.5764(4) 0.0582(11) Uani 1 1 d . . .
C13 C 0.12694(16) 0.2067(2) 0.5752(4) 0.0681(13) Uani 1 1 d . . .
H13A H 0.1089 0.2320 0.5183 0.082 Uiso 1 1 calc R . .
C14 C 0.11387(18) 0.1951(3) 0.6565(4) 0.0740(14) Uani 1 1 d . . .
H14A H 0.0875 0.2127 0.6547 0.089 Uiso 1 1 calc R . .
C15 C 0.14049(17) 0.1568(3) 0.7407(4) 0.0705(13) Uani 1 1 d . . .
C16 C 0.17939(18) 0.1314(3) 0.7437(5) 0.0836(16) Uani 1 1 d . . .
H16A H 0.1973 0.1060 0.8005 0.100 Uiso 1 1 calc R . .
C17 C 0.19219(17) 0.1437(3) 0.6618(5) 0.0776(15) Uani 1 1 d . . .
H17A H 0.2187 0.1262 0.6644 0.093 Uiso 1 1 calc R . .
C18 C 0.04254(11) 0.31527(18) 0.3697(3) 0.0399(8) Uani 1 1 d . . .
C19 C 0.02788(13) 0.3054(2) 0.4501(3) 0.0506(10) Uani 1 1 d . . .
H19A H 0.0231 0.2628 0.4672 0.061 Uiso 1 1 calc R . .
C20 C 0.02011(14) 0.3580(2) 0.5057(4) 0.0591(11) Uani 1 1 d . . .
H20A H 0.0103 0.3497 0.5586 0.071 Uiso 1 1 calc R . .
C21 C 0.02683(14) 0.4209(2) 0.4832(4) 0.0632(12) Uani 1 1 d . . .
H21A H 0.0214 0.4553 0.5203 0.076 Uiso 1 1 calc R . .
C22 C 0.04208(12) 0.4340(2) 0.4034(4) 0.0528(10) Uani 1 1 d . . .
C23 C 0.05068(11) 0.38112(19) 0.3470(3) 0.0438(8) Uani 1 1 d . . .
C24 C 0.05008(16) 0.4977(2) 0.3770(5) 0.0706(14) Uani 1 1 d . . .
H24A H 0.0434 0.5337 0.4090 0.085 Uiso 1 1 calc R . .
C25 C 0.06724(16) 0.5067(2) 0.3061(5) 0.0722(14) Uani 1 1 d . . .
H25A H 0.0724 0.5490 0.2889 0.087 Uiso 1 1 calc R . .
C26 C 0.07780(13) 0.4523(2) 0.2560(4) 0.0520(10) Uani 1 1 d . . .
C27 C 0.10066(13) 0.4601(2) 0.1863(4) 0.0582(11) Uani 1 1 d . . .
H27A H 0.1013 0.4247 0.1449 0.070 Uiso 1 1 calc R . .
C28 C 0.12081(15) 0.5158(2) 0.1787(4) 0.0666(13) Uani 1 1 d . . .
H28A H 0.1197 0.5501 0.2217 0.080 Uiso 1 1 calc R . .
C29 C 0.14447(15) 0.5294(2) 0.1110(4) 0.0662(13) Uani 1 1 d . . .
C30 C 0.15963(16) 0.4809(2) 0.0642(4) 0.0740(15) Uani 1 1 d . . .
H30A H 0.1561 0.4371 0.0778 0.089 Uiso 1 1 calc R . .
C31 C 0.17994(17) 0.4966(3) -0.0025(5) 0.0778(15) Uani 1 1 d . . .
H31A H 0.1897 0.4638 -0.0347 0.093 Uiso 1 1 calc R . .
C32 C 0.18551(16) 0.5620(3) -0.0205(4) 0.0772(16) Uani 1 1 d . . .
C33 C 0.17192(17) 0.6108(3) 0.0260(5) 0.0852(18) Uani 1 1 d . . .
H33A H 0.1762 0.6545 0.0131 0.102 Uiso 1 1 calc R . .
C34 C 0.15176(17) 0.5947(2) 0.0923(5) 0.0795(16) Uani 1 1 d . . .
H34A H 0.1428 0.6280 0.1254 0.095 Uiso 1 1 calc R . .
C35 C -0.02336(11) 0.15295(18) 0.4390(3) 0.0373(7) Uani 1 1 d . . .
C36 C -0.04130(14) 0.1568(2) 0.5140(3) 0.0506(10) Uani 1 1 d . . .
H36A H -0.0647 0.1855 0.5033 0.061 Uiso 1 1 calc R . .
C37 C -0.02503(16) 0.1185(2) 0.6050(3) 0.0615(12) Uani 1 1 d . . .
H37A H -0.0382 0.1217 0.6528 0.074 Uiso 1 1 calc R . .
C38 C 0.00961(14) 0.0766(2) 0.6253(3) 0.0548(10) Uani 1 1 d . . .
H38A H 0.0195 0.0508 0.6856 0.066 Uiso 1 1 calc R . .
C39 C 0.03036(13) 0.07247(18) 0.5543(3) 0.0436(8) Uani 1 1 d . . .
C40 C 0.01420(11) 0.11032(16) 0.4608(3) 0.0359(7) Uani 1 1 d . . .
C41 C 0.06739(14) 0.0325(2) 0.5717(3) 0.0534(10) Uani 1 1 d . . .
H41A H 0.0784 0.0057 0.6308 0.064 Uiso 1 1 calc R . .
C42 C 0.08724(14) 0.0327(2) 0.5037(3) 0.0528(10) Uani 1 1 d . . .
H42A H 0.1120 0.0063 0.5166 0.063 Uiso 1 1 calc R . .
C43 C 0.07056(12) 0.07301(17) 0.4123(3) 0.0393(8) Uani 1 1 d . . .
C44 C 0.09256(12) 0.07832(18) 0.3411(3) 0.0423(8) Uani 1 1 d . . .
H44A H 0.0774 0.1003 0.2780 0.051 Uiso 1 1 calc R . .
C45 C 0.13285(13) 0.05438(19) 0.3579(3) 0.0479(9) Uani 1 1 d . . .
H45A H 0.1469 0.0297 0.4187 0.058 Uiso 1 1 calc R . .
C46 C 0.15689(12) 0.06304(18) 0.2906(3) 0.0430(8) Uani 1 1 d . . .
C47 C 0.19965(14) 0.0367(2) 0.3220(4) 0.0585(11) Uani 1 1 d . . .
H47A H 0.2120 0.0136 0.3849 0.070 Uiso 1 1 calc R . .
C48 C 0.22395(15) 0.0446(2) 0.2613(4) 0.0664(13) Uani 1 1 d . . .
H48A H 0.2524 0.0270 0.2833 0.080 Uiso 1 1 calc R . .
C49 C 0.20575(14) 0.0783(2) 0.1690(4) 0.0607(12) Uani 1 1 d . . .
C50 C 0.16377(14) 0.1058(2) 0.1349(4) 0.0546(10) Uani 1 1 d . . .
H50A H 0.1518 0.1290 0.0721 0.065 Uiso 1 1 calc R . .
C51 C 0.13996(13) 0.09765(19) 0.1974(3) 0.0476(9) Uani 1 1 d . . .
H51A H 0.1118 0.1161 0.1757 0.057 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 O1 2.199(3) . ?
Cd1 O2 2.235(2) . ?
Cd1 N1 2.326(3) . ?
Cd1 O3 2.332(2) 2 ?
Cd1 N2 2.384(3) . ?
Cl1 C15 1.739(5) . ?
O1 C1 1.301(6) . ?
N1 C9 1.332(6) . ?
N1 C6 1.370(5) . ?
C1 C2 1.392(7) . ?
C1 C6 1.452(8) . ?
Cd2 O3 2.257(2) . ?
Cd2 O3 2.257(2) 2 ?
Cd2 N3 2.329(3) . ?
Cd2 N3 2.329(3) 2 ?
Cd2 O2 2.332(2) 2 ?
Cd2 O2 2.332(2) . ?
Cl2 C32 1.744(5) . ?
O2 C18 1.318(4) . ?
N2 C26 1.335(5) . ?
N2 C23 1.354(5) . ?
C2 C3 1.400(9) . ?
Cl3 C49 1.744(4) . ?
O3 C35 1.328(4) . ?
O3 Cd1 2.332(2) 2 ?
N3 C43 1.334(4) . ?
N3 C40 1.368(4) . ?
C3 C4 1.324(9) . ?
C4 C5 1.421(8) . ?
C5 C7 1.384(8) . ?
C5 C6 1.418(6) . ?
C7 C8 1.373(8) . ?
C8 C9 1.421(6) . ?
C9 C10 1.458(6) . ?
C10 C11 1.314(6) . ?
C11 C12 1.451(7) . ?
C12 C17 1.382(7) . ?
C12 C13 1.388(6) . ?
C13 C14 1.380(7) . ?
C14 C15 1.385(7) . ?
C15 C16 1.364(7) . ?
C16 C17 1.385(8) . ?
C18 C19 1.398(5) . ?
C18 C23 1.428(5) . ?
C19 C20 1.404(6) . ?
C20 C21 1.358(7) . ?
C21 C22 1.414(6) . ?
C22 C24 1.404(6) . ?
C22 C23 1.426(5) . ?
C24 C25 1.330(7) . ?
C25 C26 1.424(6) . ?
C26 C27 1.454(6) . ?
C27 C28 1.340(6) . ?
C28 C29 1.468(7) . ?
C29 C30 1.383(7) . ?
C29 C34 1.396(6) . ?
C30 C31 1.380(7) . ?
C31 C32 1.382(7) . ?
C32 C33 1.356(8) . ?
C33 C34 1.374(8) . ?
C35 C36 1.391(5) . ?
C35 C40 1.439(5) . ?
C36 C37 1.396(6) . ?
C37 C38 1.359(6) . ?
C38 C39 1.409(5) . ?
C39 C41 1.402(5) . ?
C39 C40 1.418(5) . ?
C41 C42 1.347(5) . ?
C42 C43 1.425(5) . ?
C43 C44 1.445(5) . ?
C44 C45 1.341(5) . ?
C45 C46 1.458(5) . ?
C46 C51 1.379(6) . ?
C46 C47 1.400(5) . ?
C47 C48 1.384(6) . ?
C48 C49 1.364(7) . ?
C49 C50 1.384(6) . ?
C50 C51 1.393(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
O1 Cd1 O2 173.02(11) . . ?
O1 Cd1 N1 75.76(13) . . ?
O2 Cd1 N1 110.82(11) . . ?
O1 Cd1 O3 103.26(11) . 2 ?
O2 Cd1 O3 73.72(9) . 2 ?
N1 Cd1 O3 100.01(10) . 2 ?
O1 Cd1 N2 107.75(12) . . ?
O2 Cd1 N2 72.91(10) . . ?
N1 Cd1 N2 108.27(11) . . ?
O3 Cd1 N2 142.08(9) 2 . ?
C1 O1 Cd1 114.5(3) . . ?
C9 N1 C6 120.6(4) . . ?
C9 N1 Cd1 129.3(3) . . ?
C6 N1 Cd1 110.0(3) . . ?
O1 C1 C2 122.2(6) . . ?
O1 C1 C6 121.9(4) . . ?
C2 C1 C6 115.9(5) . . ?
O3 Cd2 O3 172.45(13) . 2 ?
O3 Cd2 N3 73.86(9) . . ?
O3 Cd2 N3 111.05(9) 2 . ?
O3 Cd2 N3 111.05(9) . 2 ?
O3 Cd2 N3 73.86(9) 2 2 ?
N3 Cd2 N3 103.79(14) . 2 ?
O3 Cd2 O2 73.33(9) . 2 ?
O3 Cd2 O2 100.85(9) 2 2 ?
N3 Cd2 O2 146.18(9) . 2 ?
N3 Cd2 O2 95.42(9) 2 2 ?
O3 Cd2 O2 100.85(9) . . ?
O3 Cd2 O2 73.33(9) 2 . ?
N3 Cd2 O2 95.42(9) . . ?
N3 Cd2 O2 146.18(9) 2 . ?
O2 Cd2 O2 82.87(13) 2 . ?
C18 O2 Cd1 116.4(2) . . ?
C18 O2 Cd2 122.2(2) . . ?
Cd1 O2 Cd2 104.03(10) . . ?
C26 N2 C23 119.7(3) . . ?
C26 N2 Cd1 129.2(3) . . ?
C23 N2 Cd1 110.9(2) . . ?
C1 C2 C3 121.2(7) . . ?
C35 O3 Cd2 115.2(2) . . ?
C35 O3 Cd1 131.9(2) . 2 ?
Cd2 O3 Cd1 103.33(9) . 2 ?
C43 N3 C40 119.9(3) . . ?
C43 N3 Cd2 127.8(2) . . ?
C40 N3 Cd2 112.3(2) . . ?
C4 C3 C2 123.5(6) . . ?
C3 C4 C5 119.3(6) . . ?
C7 C5 C6 117.2(5) . . ?
C7 C5 C4 123.9(5) . . ?
C6 C5 C4 118.8(6) . . ?
N1 C6 C5 121.1(5) . . ?
N1 C6 C1 117.8(4) . . ?
C5 C6 C1 121.1(5) . . ?
C8 C7 C5 121.7(5) . . ?
C7 C8 C9 118.6(6) . . ?
N1 C9 C8 120.7(4) . . ?
N1 C9 C10 116.9(4) . . ?
C8 C9 C10 122.4(5) . . ?
C11 C10 C9 126.6(4) . . ?
C10 C11 C12 127.1(4) . . ?
C17 C12 C13 117.7(5) . . ?
C17 C12 C11 120.1(4) . . ?
C13 C12 C11 122.2(5) . . ?
C14 C13 C12 121.5(5) . . ?
C13 C14 C15 119.3(5) . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 Cl1 120.2(4) . . ?
C14 C15 Cl1 119.4(4) . . ?
C15 C16 C17 119.8(5) . . ?
C12 C17 C16 121.4(5) . . ?
O2 C18 C19 121.7(3) . . ?
O2 C18 C23 120.4(3) . . ?
C19 C18 C23 117.8(3) . . ?
C18 C19 C20 121.9(4) . . ?
C21 C20 C19 120.8(4) . . ?
C20 C21 C22 120.0(4) . . ?
C24 C22 C21 122.9(4) . . ?
C24 C22 C23 117.1(4) . . ?
C21 C22 C23 120.0(4) . . ?
N2 C23 C22 121.7(4) . . ?
N2 C23 C18 118.7(3) . . ?
C22 C23 C18 119.6(4) . . ?
C25 C24 C22 120.1(4) . . ?
C24 C25 C26 120.9(4) . . ?
N2 C26 C25 120.2(4) . . ?
N2 C26 C27 117.6(4) . . ?
C25 C26 C27 122.2(4) . . ?
C28 C27 C26 123.3(5) . . ?
C27 C28 C29 128.0(5) . . ?
C30 C29 C34 118.3(5) . . ?
C30 C29 C28 123.4(4) . . ?
C34 C29 C28 118.3(5) . . ?
C31 C30 C29 120.9(5) . . ?
C30 C31 C32 118.7(6) . . ?
C33 C32 C31 121.9(5) . . ?
C33 C32 Cl2 118.7(4) . . ?
C31 C32 Cl2 119.4(5) . . ?
C32 C33 C34 119.0(5) . . ?
C33 C34 C29 121.2(6) . . ?
O3 C35 C36 122.4(3) . . ?
O3 C35 C40 120.1(3) . . ?
C36 C35 C40 117.5(3) . . ?
C35 C36 C37 121.6(4) . . ?
C38 C37 C36 121.6(4) . . ?
C37 C38 C39 119.5(4) . . ?
C41 C39 C38 123.0(4) . . ?
C41 C39 C40 117.0(3) . . ?
C38 C39 C40 120.0(3) . . ?
N3 C40 C39 121.9(3) . . ?
N3 C40 C35 118.4(3) . . ?
C39 C40 C35 119.7(3) . . ?
C42 C41 C39 120.6(4) . . ?
C41 C42 C43 120.4(4) . . ?
N3 C43 C42 120.2(3) . . ?
N3 C43 C44 117.4(3) . . ?
C42 C43 C44 122.3(3) . . ?
C45 C44 C43 125.8(4) . . ?
C44 C45 C46 126.6(4) . . ?
C51 C46 C47 117.7(4) . . ?
C51 C46 C45 123.1(3) . . ?
C47 C46 C45 119.2(4) . . ?
C48 C47 C46 121.2(4) . . ?
C49 C48 C47 119.3(4) . . ?
C48 C49 C50 121.7(4) . . ?
C48 C49 Cl3 120.5(3) . . ?
C50 C49 Cl3 117.8(4) . . ?
C49 C50 C51 118.1(4) . . ?
C46 C51 C50 122.0(4) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.182
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.085
####################################################################### 
# 
# 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_d:\s1041e\ygz
_database_code_depnum_ccdc_archive 'CCDC 1509882'
_audit_update_record             
;
2016-10-14 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C116 H80 Br2 Cd4 N14 O22'
_chemical_formula_weight         2631.36

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'
Br Br -0.2901 2.4595 '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           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   13.5778(11)
_cell_length_b                   24.0609(19)
_cell_length_c                   16.4926(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.213(2)
_cell_angle_gamma                90.00
_cell_volume                     5386.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7363
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.20

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624
_exptl_absorpt_coefficient_mu    1.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7403
_exptl_absorpt_correction_T_max  0.7726
_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            48180
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.47
_reflns_number_total             12301
_reflns_number_gt                7802
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 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)+(0.0700P)²+1.1583P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12301
_refine_ls_number_parameters     691
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1339
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_restrained_S_all      0.994
_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 0.05075(2) 0.415330(14) 0.637150(19) 0.04239(10) Uani 1 1 d . . .
Br1 Br 0.13597(4) 0.37291(2) 0.76663(3) 0.06184(16) Uani 1 1 d . . .
O1 O -0.0486(2) 0.44704(12) 0.52666(17) 0.0400(7) Uani 1 1 d . . .
N1 N -0.0060(2) 0.33816(15) 0.5565(2) 0.0404(8) Uani 1 1 d . . .
C1 C -0.1152(3) 0.40844(18) 0.5030(2) 0.0370(9) Uani 1 1 d . . .
Cd2 Cd -0.08039(2) 0.539072(14) 0.567234(19) 0.04159(10) Uani 1 1 d . . .
O2 O 0.5707(5) 0.2248(4) 0.8077(5) 0.174(3) Uani 1 1 d . . .
N2 N 0.5230(5) 0.1853(4) 0.7811(5) 0.137(3) Uani 1 1 d . . .
C2 C -0.2024(3) 0.4214(2) 0.4637(3) 0.0459(11) Uani 1 1 d . . .
H2A H -0.2181 0.4592 0.4534 0.055 Uiso 1 1 calc R . .
O3 O 0.5499(5) 0.1376(4) 0.7867(7) 0.221(5) Uani 1 1 d . . .
N3 N -0.2466(3) 0.53695(16) 0.6010(2) 0.0491(9) Uani 1 1 d . . .
C3 C -0.2686(3) 0.3799(2) 0.4386(3) 0.0524(12) Uani 1 1 d . . .
H3A H -0.3272 0.3902 0.4100 0.063 Uiso 1 1 calc R . .
O4 O -0.1673(2) 0.56791(14) 0.45727(19) 0.0501(8) Uani 1 1 d . . .
N4 N 0.0447(5) 0.4091(2) 1.0441(3) 0.0808(15) Uani 1 1 d . . .
C4 C -0.2512(4) 0.3251(2) 0.4540(3) 0.0540(12) Uani 1 1 d . . .
H4A H -0.2981 0.2976 0.4381 0.065 Uiso 1 1 calc R . .
O5 O 0.1322(4) 0.4086(2) 1.0259(3) 0.1117(17) Uani 1 1 d . . .
N5 N -0.0343(3) 0.61652(16) 0.6519(2) 0.0458(9) Uani 1 1 d . . .
C5 C -0.1619(3) 0.30967(19) 0.4941(3) 0.0457(11) Uani 1 1 d . . .
O6 O 0.0162(4) 0.3944(2) 1.1101(3) 0.1016(15) Uani 1 1 d . . .
N6 N -0.5626(5) 0.7980(4) 0.4525(5) 0.120(2) Uani 1 1 d . . .
C6 C -0.0938(3) 0.35118(19) 0.5183(3) 0.0405(10) Uani 1 1 d . . .
O7 O 0.0262(2) 0.50765(13) 0.66202(19) 0.0488(8) Uani 1 1 d . . .
N7 N -0.2243(4) 0.3462(2) 0.7472(3) 0.0814(15) Uani 1 1 d . . .
C7 C -0.1355(4) 0.2542(2) 0.5122(3) 0.0635(14) Uani 1 1 d . . .
H7A H -0.1803 0.2250 0.4992 0.076 Uiso 1 1 calc R . .
O8 O -0.5827(7) 0.8461(3) 0.4539(7) 0.254(6) Uani 1 1 d . . .
C8 C -0.0479(4) 0.2418(2) 0.5474(3) 0.0631(14) Uani 1 1 d . . .
H8A H -0.0306 0.2042 0.5580 0.076 Uiso 1 1 calc R . .
O9 O -0.6113(5) 0.7654(3) 0.4156(5) 0.155(3) Uani 1 1 d . . .
C9 C 0.0186(3) 0.2854(2) 0.5689(3) 0.0470(11) Uani 1 1 d . . .
O10 O -0.1098(3) 0.39765(16) 0.6866(2) 0.0617(9) Uani 1 1 d . . .
C10 C 0.1154(4) 0.2748(2) 0.6051(3) 0.0513(12) Uani 1 1 d . . .
H10A H 0.1575 0.3061 0.6119 0.062 Uiso 1 1 calc R . .
C11 C 0.1506(4) 0.2267(2) 0.6294(3) 0.0591(13) Uani 1 1 d . . .
H11A H 0.1098 0.1950 0.6213 0.071 Uiso 1 1 calc R . .
C12 C 0.2480(4) 0.2177(2) 0.6680(3) 0.0589(13) Uani 1 1 d . . .
C13 C 0.2791(5) 0.1648(3) 0.6840(5) 0.101(3) Uani 1 1 d . . .
H13A H 0.2366 0.1345 0.6713 0.121 Uiso 1 1 calc R . .
C14 C 0.3715(6) 0.1541(3) 0.7185(6) 0.124(3) Uani 1 1 d . . .
H14A H 0.3937 0.1170 0.7260 0.149 Uiso 1 1 calc R . .
C15 C 0.4281(5) 0.1966(4) 0.7408(4) 0.089(2) Uani 1 1 d . . .
H15 H -0.087(5) 0.358(3) 0.781(4) 0.11(3) Uiso 1 1 d . . .
C16 C 0.4001(5) 0.2506(3) 0.7281(4) 0.091(2) Uani 1 1 d . . .
H16A H 0.4414 0.2807 0.7439 0.109 Uiso 1 1 calc R . .
C17 C 0.3089(4) 0.2595(3) 0.6912(4) 0.0820(19) Uani 1 1 d . . .
H17A H 0.2882 0.2967 0.6818 0.098 Uiso 1 1 calc R . .
C18 C -0.2603(3) 0.56921(18) 0.4622(3) 0.0456(11) Uani 1 1 d . . .
C19 C -0.3250(4) 0.5847(2) 0.3995(3) 0.0583(13) Uani 1 1 d . . .
H19A H -0.2985 0.5940 0.3484 0.070 Uiso 1 1 calc R . .
C20 C -0.4275(4) 0.5872(2) 0.4083(4) 0.0678(15) Uani 1 1 d . . .
H20A H -0.4676 0.5991 0.3637 0.081 Uiso 1 1 calc R . .
C21 C -0.4714(4) 0.5730(2) 0.4795(4) 0.0707(16) Uani 1 1 d . . .
H21A H -0.5409 0.5745 0.4841 0.085 Uiso 1 1 calc R . .
C22 C -0.4109(4) 0.5560(2) 0.5464(3) 0.0580(13) Uani 1 1 d . . .
C23 C -0.3079(3) 0.5535(2) 0.5384(3) 0.0496(11) Uani 1 1 d . . .
C24 C -0.4492(4) 0.5389(3) 0.6218(4) 0.0715(16) Uani 1 1 d . . .
H24A H -0.5184 0.5388 0.6293 0.086 Uiso 1 1 calc R . .
C25 C -0.3883(4) 0.5228(2) 0.6825(4) 0.0688(15) Uani 1 1 d . . .
H25A H -0.4145 0.5114 0.7328 0.083 Uiso 1 1 calc R . .
C26 C -0.2842(4) 0.5228(2) 0.6718(3) 0.0559(13) Uani 1 1 d . . .
C27 C -0.2143(4) 0.5065(2) 0.7348(3) 0.0590(13) Uani 1 1 d . . .
H27A H -0.1466 0.5089 0.7218 0.071 Uiso 1 1 calc R . .
C28 C -0.2342(4) 0.4887(3) 0.8094(3) 0.0712(16) Uani 1 1 d . . .
H28A H -0.3013 0.4888 0.8246 0.085 Uiso 1 1 calc R . .
C29 C -0.1616(5) 0.4689(2) 0.8697(3) 0.0672(15) Uani 1 1 d . . .
C30 C -0.1924(5) 0.4441(3) 0.9411(4) 0.0785(18) Uani 1 1 d . . .
H30A H -0.2609 0.4412 0.9507 0.094 Uiso 1 1 calc R . .
C31 C -0.1268(6) 0.4239(3) 0.9980(4) 0.087(2) Uani 1 1 d . . .
H31A H -0.1489 0.4071 1.0465 0.104 Uiso 1 1 calc R . .
C32 C -0.0266(5) 0.4288(2) 0.9826(3) 0.0696(15) Uani 1 1 d . . .
C33 C 0.0065(5) 0.4530(2) 0.9118(3) 0.0695(16) Uani 1 1 d . . .
H33A H 0.0750 0.4558 0.9021 0.083 Uiso 1 1 calc R . .
C34 C -0.0602(4) 0.4724(2) 0.8566(3) 0.0654(15) Uani 1 1 d . . .
H34A H -0.0377 0.4888 0.8079 0.078 Uiso 1 1 calc R . .
C35 C 0.0815(3) 0.5463(2) 0.6981(3) 0.0483(11) Uani 1 1 d . . .
C36 C 0.1670(4) 0.5338(2) 0.7398(3) 0.0598(13) Uani 1 1 d . . .
H36A H 0.1882 0.4962 0.7428 0.072 Uiso 1 1 calc R . .
C37 C 0.2237(4) 0.5749(3) 0.7781(3) 0.0714(16) Uani 1 1 d . . .
H37A H 0.2837 0.5648 0.8047 0.086 Uiso 1 1 calc R . .
C38 C 0.1953(4) 0.6291(3) 0.7781(3) 0.0719(16) Uani 1 1 d . . .
H38A H 0.2338 0.6564 0.8056 0.086 Uiso 1 1 calc R . .
C39 C 0.1072(4) 0.6439(2) 0.7363(3) 0.0571(13) Uani 1 1 d . . .
C40 C 0.0507(3) 0.6033(2) 0.6956(3) 0.0453(11) Uani 1 1 d . . .
C41 C 0.0700(5) 0.6991(2) 0.7342(4) 0.0712(16) Uani 1 1 d . . .
H41A H 0.1048 0.7279 0.7620 0.085 Uiso 1 1 calc R . .
C42 C -0.0130(4) 0.7110(2) 0.6936(3) 0.0658(15) Uani 1 1 d . . .
H42A H -0.0370 0.7481 0.6933 0.079 Uiso 1 1 calc R . .
C43 C -0.0666(4) 0.6692(2) 0.6505(3) 0.0527(12) Uani 1 1 d . . .
C44 C -0.1570(4) 0.6817(2) 0.6068(3) 0.0562(13) Uani 1 1 d . . .
H44A H -0.1891 0.6518 0.5794 0.067 Uiso 1 1 calc R . .
C45 C -0.1986(4) 0.7307(2) 0.6018(3) 0.0685(15) Uani 1 1 d . . .
H45A H -0.1636 0.7603 0.6273 0.082 Uiso 1 1 calc R . .
C46 C -0.2927(4) 0.7459(2) 0.5617(4) 0.0655(14) Uani 1 1 d . . .
C47 C -0.3617(5) 0.7088(3) 0.5336(4) 0.0834(19) Uani 1 1 d . . .
H47A H -0.3493 0.6702 0.5398 0.100 Uiso 1 1 calc R . .
C48 C -0.4485(5) 0.7256(3) 0.4965(5) 0.092(2) Uani 1 1 d . . .
H48A H -0.4944 0.6988 0.4766 0.110 Uiso 1 1 calc R . .
C49 C -0.4680(5) 0.7800(3) 0.4884(5) 0.089(2) Uani 1 1 d . . .
C50 C -0.4001(7) 0.8189(3) 0.5138(7) 0.152(4) Uani 1 1 d . . .
H50A H -0.4139 0.8574 0.5073 0.182 Uiso 1 1 calc R . .
C51 C -0.3126(7) 0.8023(3) 0.5483(6) 0.135(4) Uani 1 1 d . . .
H51A H -0.2647 0.8293 0.5634 0.162 Uiso 1 1 calc R . .
C52 C -0.1350(5) 0.3662(3) 0.7401(4) 0.0665(15) Uani 1 1 d . . .
C53 C -0.3003(5) 0.3589(4) 0.6884(5) 0.117(3) Uani 1 1 d . . .
H53A H -0.2727 0.3812 0.6447 0.175 Uiso 1 1 calc R . .
H53B H -0.3528 0.3798 0.7144 0.175 Uiso 1 1 calc R . .
H53C H -0.3272 0.3242 0.6659 0.175 Uiso 1 1 calc R . .
C54 C -0.2510(7) 0.3120(4) 0.8175(6) 0.145(4) Uani 1 1 d . . .
H54A H -0.1926 0.3060 0.8523 0.217 Uiso 1 1 calc R . .
H54B H -0.2765 0.2761 0.7986 0.217 Uiso 1 1 calc R . .
H54C H -0.3017 0.3312 0.8484 0.217 Uiso 1 1 calc R . .
C55 C -0.4419(13) 1.0060(7) 0.5966(12) 0.268(8) Uiso 1 1 d D . .
C56 C -0.5336(11) 0.9817(7) 0.6187(10) 0.234(7) Uiso 1 1 d D . .
C57 C -0.5097(12) 0.9280(7) 0.6633(11) 0.249(7) Uiso 1 1 d D . .
C58 C -0.4041(11) 0.9367(7) 0.6687(9) 0.220(6) Uiso 1 1 d D . .
O11 O -0.3585(10) 0.9636(6) 0.5988(8) 0.296(6) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O4 2.280(3) 3_566 ?
Cd1 O7 2.285(3) . ?
Cd1 O1 2.370(3) . ?
Cd1 O10 2.383(3) . ?
Cd1 N1 2.401(3) . ?
Cd1 Br1 2.6147(6) . ?
O1 C1 1.348(5) . ?
O1 Cd2 2.356(3) . ?
O1 Cd2 2.385(3) 3_566 ?
N1 C9 1.327(6) . ?
N1 C6 1.372(5) . ?
C1 C2 1.374(6) . ?
C1 C6 1.429(6) . ?
Cd2 O7 2.239(3) . ?
Cd2 O4 2.252(3) . ?
Cd2 N3 2.336(4) . ?
Cd2 O1 2.385(3) 3_566 ?
Cd2 N5 2.403(4) . ?
O2 N2 1.225(10) . ?
N2 O3 1.207(10) . ?
N2 C15 1.462(8) . ?
C2 C3 1.400(6) . ?
C2 H2A 0.9500 . ?
N3 C26 1.329(6) . ?
N3 C23 1.371(6) . ?
C3 C4 1.364(7) . ?
C3 H3A 0.9500 . ?
O4 C18 1.268(5) . ?
O4 Cd1 2.280(3) 3_566 ?
N4 O6 1.215(7) . ?
N4 O5 1.233(7) . ?
N4 C32 1.466(8) . ?
C4 C5 1.418(6) . ?
C4 H4A 0.9500 . ?
N5 C43 1.342(6) . ?
N5 C40 1.384(6) . ?
C5 C7 1.413(7) . ?
C5 C6 1.413(6) . ?
N6 O8 1.189(9) . ?
N6 O9 1.184(8) . ?
N6 C49 1.469(9) . ?
O7 C35 1.328(6) . ?
N7 C52 1.312(7) . ?
N7 C53 1.434(9) . ?
N7 C54 1.474(9) . ?
C7 C8 1.345(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.423(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.454(6) . ?
O10 C52 1.216(7) . ?
C10 C11 1.313(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.473(7) . ?
C11 H11A 0.9500 . ?
C12 C17 1.353(8) . ?
C12 C13 1.364(8) . ?
C13 C14 1.390(9) . ?
C13 H13A 0.9500 . ?
C14 C15 1.326(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.368(10) . ?
C16 C17 1.384(8) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C18 C19 1.393(7) . ?
C18 C23 1.474(7) . ?
C19 C20 1.404(7) . ?
C19 H19A 0.9500 . ?
C20 C21 1.371(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.421(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.409(6) . ?
C22 C24 1.419(8) . ?
C24 C25 1.343(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.428(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.447(7) . ?
C27 C28 1.335(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.465(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.392(8) . ?
C29 C34 1.401(8) . ?
C30 C31 1.369(9) . ?
C30 H30A 0.9500 . ?
C31 C32 1.395(9) . ?
C31 H31A 0.9500 . ?
C32 C33 1.387(8) . ?
C33 C34 1.353(8) . ?
C33 H33A 0.9500 . ?
C34 H34A 0.9500 . ?
C35 C36 1.371(7) . ?
C35 C40 1.433(7) . ?
C36 C37 1.396(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.359(8) . ?
C37 H37A 0.9500 . ?
C38 C39 1.414(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.405(7) . ?
C39 C41 1.423(8) . ?
C41 C42 1.330(8) . ?
C41 H41A 0.9500 . ?
C42 C43 1.422(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.441(7) . ?
C44 C45 1.311(7) . ?
C44 H44A 0.9500 . ?
C45 C46 1.471(8) . ?
C45 H45A 0.9500 . ?
C46 C47 1.367(8) . ?
C46 C51 1.400(9) . ?
C47 C48 1.378(9) . ?
C47 H47A 0.9500 . ?
C48 C49 1.340(9) . ?
C48 H48A 0.9500 . ?
C49 C50 1.373(11) . ?
C50 C51 1.366(10) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 H15 0.95(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.430(14) . ?
C55 O11 1.525(14) . ?
C56 C57 1.520(14) . ?
C57 C58 1.450(14) . ?
C58 O11 1.469(14) . ?

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
O4 Cd1 O7 93.26(12) 3_566 . ?
O4 Cd1 O1 79.03(10) 3_566 . ?
O7 Cd1 O1 75.06(10) . . ?
O4 Cd1 O10 156.81(12) 3_566 . ?
O7 Cd1 O10 88.51(12) . . ?
O1 Cd1 O10 79.11(11) . . ?
O4 Cd1 N1 88.73(12) 3_566 . ?
O7 Cd1 N1 143.60(11) . . ?
O1 Cd1 N1 69.67(11) . . ?
O10 Cd1 N1 76.48(12) . . ?
O4 Cd1 Br1 108.98(8) 3_566 . ?
O7 Cd1 Br1 107.26(8) . . ?
O1 Cd1 Br1 171.27(7) . . ?
O10 Cd1 Br1 92.46(9) . . ?
N1 Cd1 Br1 106.35(8) . . ?
C1 O1 Cd2 127.1(2) . . ?
C1 O1 Cd1 111.6(2) . . ?
Cd2 O1 Cd1 100.89(10) . . ?
C1 O1 Cd2 113.9(2) . 3_566 ?
Cd2 O1 Cd2 101.20(10) . 3_566 ?
Cd1 O1 Cd2 97.52(10) . 3_566 ?
C9 N1 C6 120.1(4) . . ?
C9 N1 Cd1 125.3(3) . . ?
C6 N1 Cd1 110.1(3) . . ?
O1 C1 C2 123.1(4) . . ?
O1 C1 C6 118.7(4) . . ?
C2 C1 C6 118.2(4) . . ?
O7 Cd2 O4 170.43(12) . . ?
O7 Cd2 N3 116.07(13) . . ?
O4 Cd2 N3 72.92(13) . . ?
O7 Cd2 O1 76.19(10) . . ?
O4 Cd2 O1 99.04(11) . . ?
N3 Cd2 O1 103.36(12) . . ?
O7 Cd2 O1 91.62(11) . 3_566 ?
O4 Cd2 O1 79.25(10) . 3_566 ?
N3 Cd2 O1 152.09(12) . 3_566 ?
O1 Cd2 O1 78.80(10) . 3_566 ?
O7 Cd2 N5 72.53(12) . . ?
O4 Cd2 N5 110.76(12) . . ?
N3 Cd2 N5 96.85(13) . . ?
O1 Cd2 N5 147.86(12) . . ?
O1 Cd2 N5 94.77(11) 3_566 . ?
O3 N2 O2 123.5(7) . . ?
O3 N2 C15 118.4(9) . . ?
O2 N2 C15 118.1(8) . . ?
C1 C2 C3 121.3(4) . . ?
C1 C2 H2A 119.4 . . ?
C3 C2 H2A 119.4 . . ?
C26 N3 C23 119.9(4) . . ?
C26 N3 Cd2 127.3(3) . . ?
C23 N3 Cd2 112.8(3) . . ?
C4 C3 C2 121.8(4) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C18 O4 Cd2 117.5(3) . . ?
C18 O4 Cd1 138.3(3) . 3_566 ?
Cd2 O4 Cd1 104.18(12) . 3_566 ?
O6 N4 O5 122.9(6) . . ?
O6 N4 C32 119.8(6) . . ?
O5 N4 C32 117.4(6) . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 H4A 120.6 . . ?
C5 C4 H4A 120.6 . . ?
C43 N5 C40 119.6(4) . . ?
C43 N5 Cd2 129.9(3) . . ?
C40 N5 Cd2 109.1(3) . . ?
C7 C5 C6 116.5(4) . . ?
C7 C5 C4 123.8(4) . . ?
C6 C5 C4 119.7(4) . . ?
O8 N6 O9 121.9(8) . . ?
O8 N6 C49 118.6(8) . . ?
O9 N6 C49 119.0(7) . . ?
N1 C6 C5 121.7(4) . . ?
N1 C6 C1 118.2(4) . . ?
C5 C6 C1 120.1(4) . . ?
C35 O7 Cd2 115.3(3) . . ?
C35 O7 Cd1 132.7(3) . . ?
Cd2 O7 Cd1 107.31(13) . . ?
C52 N7 C53 121.0(6) . . ?
C52 N7 C54 121.2(7) . . ?
C53 N7 C54 117.7(6) . . ?
C8 C7 C5 121.2(5) . . ?
C8 C7 H7A 119.4 . . ?
C5 C7 H7A 119.4 . . ?
C7 C8 C9 119.7(5) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
N1 C9 C8 120.7(4) . . ?
N1 C9 C10 116.9(4) . . ?
C8 C9 C10 122.4(4) . . ?
C52 O10 Cd1 129.2(4) . . ?
C11 C10 C9 126.8(5) . . ?
C11 C10 H10A 116.6 . . ?
C9 C10 H10A 116.6 . . ?
C10 C11 C12 125.5(5) . . ?
C10 C11 H11A 117.3 . . ?
C12 C11 H11A 117.3 . . ?
C17 C12 C13 117.0(5) . . ?
C17 C12 C11 123.4(5) . . ?
C13 C12 C11 119.5(5) . . ?
C12 C13 C14 121.6(7) . . ?
C12 C13 H13A 119.2 . . ?
C14 C13 H13A 119.2 . . ?
C15 C14 C13 119.0(7) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C14 C15 C16 122.0(6) . . ?
C14 C15 N2 118.8(8) . . ?
C16 C15 N2 119.1(7) . . ?
C15 C16 C17 117.3(6) . . ?
C15 C16 H16A 121.4 . . ?
C17 C16 H16A 121.4 . . ?
C12 C17 C16 123.0(6) . . ?
C12 C17 H17A 118.5 . . ?
C16 C17 H17A 118.5 . . ?
O4 C18 C19 124.9(5) . . ?
O4 C18 C23 120.2(4) . . ?
C19 C18 C23 114.9(4) . . ?
C18 C19 C20 123.1(5) . . ?
C18 C19 H19A 118.5 . . ?
C20 C19 H19A 118.5 . . ?
C21 C20 C19 121.8(5) . . ?
C21 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
C20 C21 C22 118.8(5) . . ?
C20 C21 H21A 120.6 . . ?
C22 C21 H21A 120.6 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 C24 116.9(5) . . ?
C21 C22 C24 123.2(5) . . ?
N3 C23 C22 122.0(5) . . ?
N3 C23 C18 116.6(4) . . ?
C22 C23 C18 121.5(5) . . ?
C25 C24 C22 120.4(5) . . ?
C25 C24 H24A 119.8 . . ?
C22 C24 H24A 119.8 . . ?
C24 C25 C26 120.3(5) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
N3 C26 C25 120.6(5) . . ?
N3 C26 C27 116.2(4) . . ?
C25 C26 C27 123.2(5) . . ?
C28 C27 C26 127.3(5) . . ?
C28 C27 H27A 116.4 . . ?
C26 C27 H27A 116.4 . . ?
C27 C28 C29 125.7(5) . . ?
C27 C28 H28A 117.2 . . ?
C29 C28 H28A 117.2 . . ?
C30 C29 C34 118.0(6) . . ?
C30 C29 C28 120.3(6) . . ?
C34 C29 C28 121.7(5) . . ?
C31 C30 C29 122.0(6) . . ?
C31 C30 H30A 119.0 . . ?
C29 C30 H30A 119.0 . . ?
C30 C31 C32 117.9(6) . . ?
C30 C31 H31A 121.1 . . ?
C32 C31 H31A 121.1 . . ?
C33 C32 C31 121.6(6) . . ?
C33 C32 N4 119.9(6) . . ?
C31 C32 N4 118.5(6) . . ?
C34 C33 C32 119.2(6) . . ?
C34 C33 H33A 120.4 . . ?
C32 C33 H33A 120.4 . . ?
C33 C34 C29 121.4(5) . . ?
C33 C34 H34A 119.3 . . ?
C29 C34 H34A 119.3 . . ?
O7 C35 C36 122.4(5) . . ?
O7 C35 C40 119.7(4) . . ?
C36 C35 C40 118.0(4) . . ?
C35 C36 C37 121.6(5) . . ?
C35 C36 H36A 119.2 . . ?
C37 C36 H36A 119.2 . . ?
C38 C37 C36 121.8(5) . . ?
C38 C37 H37A 119.1 . . ?
C36 C37 H37A 119.1 . . ?
C37 C38 C39 118.6(5) . . ?
C37 C38 H38A 120.7 . . ?
C39 C38 H38A 120.7 . . ?
C40 C39 C38 120.4(5) . . ?
C40 C39 C41 116.6(5) . . ?
C38 C39 C41 122.9(5) . . ?
N5 C40 C39 122.0(5) . . ?
N5 C40 C35 118.4(4) . . ?
C39 C40 C35 119.6(5) . . ?
C42 C41 C39 120.7(5) . . ?
C42 C41 H41A 119.7 . . ?
C39 C41 H41A 119.7 . . ?
C41 C42 C43 121.2(5) . . ?
C41 C42 H42A 119.4 . . ?
C43 C42 H42A 119.4 . . ?
N5 C43 C42 119.8(5) . . ?
N5 C43 C44 118.6(4) . . ?
C42 C43 C44 121.6(5) . . ?
C45 C44 C43 125.5(5) . . ?
C45 C44 H44A 117.3 . . ?
C43 C44 H44A 117.3 . . ?
C44 C45 C46 128.4(5) . . ?
C44 C45 H45A 115.8 . . ?
C46 C45 H45A 115.8 . . ?
C47 C46 C51 116.7(6) . . ?
C47 C46 C45 125.0(5) . . ?
C51 C46 C45 118.3(6) . . ?
C48 C47 C46 122.3(6) . . ?
C48 C47 H47A 118.9 . . ?
C46 C47 H47A 118.9 . . ?
C49 C48 C47 119.7(7) . . ?
C49 C48 H48A 120.2 . . ?
C47 C48 H48A 120.2 . . ?
C48 C49 C50 120.4(7) . . ?
C48 C49 N6 119.8(7) . . ?
C50 C49 N6 119.8(7) . . ?
C51 C50 C49 120.0(7) . . ?
C51 C50 H50A 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C50 C51 C46 120.9(7) . . ?
C50 C51 H51A 119.6 . . ?
C46 C51 H51A 119.6 . . ?
O10 C52 N7 124.5(7) . . ?
O10 C52 H15 117(4) . . ?
N7 C52 H15 119(4) . . ?
N7 C53 H53A 109.5 . . ?
N7 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N7 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N7 C54 H54A 109.5 . . ?
N7 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N7 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 O11 111.7(13) . . ?
C55 C56 C57 107.0(11) . . ?
C58 C57 C56 96.1(10) . . ?
C57 C58 O11 116.6(13) . . ?
C58 O11 C55 89.3(12) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_d:\r5016c\ygz
_database_code_depnum_ccdc_archive 'CCDC 1509881'
_audit_update_record             
;
2016-10-14 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H84 Br2 Cd4 N6 O12'
_chemical_formula_weight         2267.23

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'
Br Br -0.2901 2.4595 '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           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   15.217(3)
_cell_length_b                   23.666(5)
_cell_length_c                   13.238(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.215(3)
_cell_angle_gamma                90.00
_cell_volume                     4759.7(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2141
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      18.13

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    1.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7054
_exptl_absorpt_correction_T_max  0.7164
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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            24580
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_sigmaI/netI    0.1176
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8385
_reflns_number_gt                4113
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
; 
 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)+(0.0300P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8385
_refine_ls_number_parameters     595
_refine_ls_number_restraints     614
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.969
_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 0.03431(4) 0.424276(19) 0.50314(4) 0.05107(17) Uani 1 1 d U . .
Br1 Br 0.30731(6) 0.58018(4) 0.69397(8) 0.0983(4) Uani 1 1 d U . .
O1 O 0.1299(3) 0.44781(17) 0.6324(3) 0.0571(12) Uani 1 1 d U . .
N1 N 0.0388(3) 0.3498(2) 0.6169(4) 0.0472(14) Uani 1 1 d U . .
C1 C 0.1384(5) 0.4128(3) 0.7082(5) 0.0529(18) Uani 1 1 d U . .
Cd2 Cd 0.18519(4) 0.52952(2) 0.58988(4) 0.05745(19) Uani 1 1 d U . .
O2 O -0.2706(4) 0.2062(2) 0.1025(4) 0.0912(18) Uani 1 1 d U . .
N2 N 0.1014(4) 0.3802(2) 0.3669(4) 0.0537(14) Uani 1 1 d U . .
C2 C 0.1912(5) 0.4228(3) 0.7936(5) 0.063(2) Uani 1 1 d U . .
H2A H 0.2211 0.4570 0.7998 0.076 Uiso 1 1 calc R . .
O3 O -0.0660(3) 0.42044(17) 0.3730(3) 0.0589(12) Uani 1 1 d U . .
N3 N 0.2576(4) 0.4917(2) 0.4546(5) 0.0644(16) Uani 1 1 d U . .
C3 C 0.2016(5) 0.3830(3) 0.8723(5) 0.070(2) Uani 1 1 d U . .
H3A H 0.2376 0.3913 0.9295 0.084 Uiso 1 1 calc R . .
O4 O 0.4682(4) 0.2321(3) 0.8333(5) 0.141(3) Uani 1 1 d U . .
C4 C 0.1592(5) 0.3322(3) 0.8651(5) 0.063(2) Uani 1 1 d U . .
H4A H 0.1672 0.3058 0.9168 0.076 Uiso 1 1 calc R . .
O5 O 0.0853(3) 0.52032(17) 0.4497(3) 0.0534(11) Uani 1 1 d U . .
C5 C 0.1037(5) 0.3197(3) 0.7805(5) 0.0513(18) Uani 1 1 d U . .
O6 O 0.5781(6) 0.3814(6) 0.9848(8) 0.256(5) Uani 1 1 d U . .
C6 C 0.0920(4) 0.3601(3) 0.7012(5) 0.0474(17) Uani 1 1 d U . .
C7 C 0.0586(5) 0.2687(3) 0.7654(5) 0.063(2) Uani 1 1 d U . .
H7A H 0.0635 0.2410 0.8153 0.075 Uiso 1 1 calc R . .
C8 C 0.0075(5) 0.2584(3) 0.6792(6) 0.063(2) Uani 1 1 d U . .
H8A H -0.0218 0.2242 0.6703 0.076 Uiso 1 1 calc R . .
C9 C 0.0000(4) 0.3006(3) 0.6041(5) 0.0493(17) Uani 1 1 d U . .
C10 C -0.0526(4) 0.2910(3) 0.5099(5) 0.058(2) Uani 1 1 d U . .
H10A H -0.0630 0.3224 0.4688 0.069 Uiso 1 1 calc R . .
C11 C -0.0868(5) 0.2429(3) 0.4767(5) 0.062(2) Uani 1 1 d U . .
H11A H -0.0784 0.2117 0.5188 0.074 Uiso 1 1 calc R . .
C12 C -0.1364(5) 0.2335(3) 0.3810(5) 0.060(2) Uani 1 1 d U . .
C13 C -0.1750(5) 0.2769(3) 0.3227(6) 0.066(2) Uani 1 1 d U . .
H13A H -0.1712 0.3139 0.3465 0.079 Uiso 1 1 calc R . .
C14 C -0.2182(5) 0.2665(3) 0.2317(6) 0.069(2) Uani 1 1 d U . .
H14A H -0.2426 0.2963 0.1940 0.082 Uiso 1 1 calc R . .
C15 C -0.2259(5) 0.2124(3) 0.1953(6) 0.069(2) Uani 1 1 d U . .
C16 C -0.1895(5) 0.1680(3) 0.2507(6) 0.076(2) Uani 1 1 d U . .
H16A H -0.1943 0.1312 0.2267 0.092 Uiso 1 1 calc R . .
C17 C -0.1461(5) 0.1794(3) 0.3420(6) 0.072(2) Uani 1 1 d U . .
H17A H -0.1221 0.1493 0.3795 0.086 Uiso 1 1 calc R . .
C18 C -0.2655(6) 0.1530(4) 0.0548(7) 0.118(4) Uani 1 1 d U . .
H18A H -0.2984 0.1540 -0.0092 0.177 Uiso 1 1 calc R . .
H18B H -0.2896 0.1246 0.0970 0.177 Uiso 1 1 calc R . .
H18C H -0.2051 0.1443 0.0443 0.177 Uiso 1 1 calc R . .
C19 C -0.0335(5) 0.4104(3) 0.2833(5) 0.0592(19) Uani 1 1 d U . .
C20 C -0.0826(5) 0.4198(3) 0.1932(6) 0.069(2) Uani 1 1 d U . .
H20A H -0.1401 0.4330 0.1950 0.082 Uiso 1 1 calc R . .
C21 C -0.0474(6) 0.4097(3) 0.1011(6) 0.078(2) Uani 1 1 d U . .
H21A H -0.0817 0.4166 0.0420 0.093 Uiso 1 1 calc R . .
C22 C 0.0360(6) 0.3899(3) 0.0941(6) 0.081(2) Uani 1 1 d U . .
H22A H 0.0589 0.3843 0.0312 0.097 Uiso 1 1 calc R . .
C23 C 0.0871(6) 0.3781(3) 0.1839(6) 0.066(2) Uani 1 1 d U . .
C24 C 0.0524(5) 0.3899(3) 0.2780(5) 0.0561(17) Uani 1 1 d U . .
C25 C 0.1730(6) 0.3557(3) 0.1844(6) 0.080(2) Uani 1 1 d U . .
H25A H 0.1986 0.3493 0.1233 0.096 Uiso 1 1 calc R . .
C26 C 0.2185(5) 0.3434(3) 0.2716(6) 0.078(2) Uani 1 1 d U . .
H26A H 0.2739 0.3268 0.2712 0.094 Uiso 1 1 calc R . .
C27 C 0.1799(5) 0.3566(3) 0.3657(6) 0.0574(18) Uani 1 1 d U . .
C28 C 0.2250(5) 0.3413(3) 0.4621(6) 0.064(2) Uani 1 1 d U . .
H28A H 0.2079 0.3598 0.5198 0.077 Uiso 1 1 calc R . .
C29 C 0.2881(5) 0.3034(3) 0.4736(6) 0.076(2) Uani 1 1 d U . .
H29A H 0.3049 0.2862 0.4145 0.091 Uiso 1 1 calc R . .
C30 C 0.3357(5) 0.2845(3) 0.5676(7) 0.076(2) Uani 1 1 d U . .
C31 C 0.3229(5) 0.3080(3) 0.6604(6) 0.074(2) Uani 1 1 d U . .
H31A H 0.2822 0.3372 0.6644 0.089 Uiso 1 1 calc R . .
C32 C 0.3676(5) 0.2904(4) 0.7470(7) 0.092(3) Uani 1 1 d U . .
H32A H 0.3574 0.3071 0.8088 0.110 Uiso 1 1 calc R . .
C33 C 0.4277(6) 0.2475(5) 0.7412(8) 0.103(3) Uani 1 1 d U . .
C34 C 0.4400(7) 0.2212(4) 0.6527(9) 0.122(4) Uani 1 1 d U . .
H34A H 0.4781 0.1906 0.6499 0.147 Uiso 1 1 calc R . .
C35 C 0.3951(6) 0.2407(4) 0.5665(8) 0.112(3) Uani 1 1 d U . .
H35A H 0.4053 0.2236 0.5050 0.135 Uiso 1 1 calc R . .
C36 C 0.5312(7) 0.1867(5) 0.8304(9) 0.205(7) Uani 1 1 d U . .
H36A H 0.5555 0.1793 0.8976 0.307 Uiso 1 1 calc R . .
H36B H 0.5775 0.1971 0.7878 0.307 Uiso 1 1 calc R . .
H36C H 0.5024 0.1533 0.8040 0.307 Uiso 1 1 calc R . .
C37 C 0.1235(5) 0.5193(2) 0.3631(5) 0.0494(16) Uani 1 1 d U . .
C38 C 0.0798(5) 0.5292(3) 0.2713(5) 0.0619(19) Uani 1 1 d U . .
H38A H 0.0206 0.5393 0.2696 0.074 Uiso 1 1 calc R . .
C39 C 0.1221(6) 0.5246(3) 0.1794(6) 0.074(2) Uani 1 1 d U . .
H39A H 0.0910 0.5327 0.1187 0.089 Uiso 1 1 calc R . .
C40 C 0.2083(6) 0.5084(3) 0.1787(6) 0.083(2) Uani 1 1 d U . .
H40A H 0.2347 0.5051 0.1173 0.100 Uiso 1 1 calc R . .
C41 C 0.2579(6) 0.4966(3) 0.2694(6) 0.073(2) Uani 1 1 d U . .
C42 C 0.2143(5) 0.5024(3) 0.3623(6) 0.0591(18) Uani 1 1 d U . .
C43 C 0.3448(6) 0.4766(4) 0.2786(7) 0.098(3) Uani 1 1 d U . .
H43A H 0.3757 0.4720 0.2205 0.117 Uiso 1 1 calc R . .
C44 C 0.3847(6) 0.4637(4) 0.3687(8) 0.097(3) Uani 1 1 d U . .
H44A H 0.4418 0.4496 0.3720 0.117 Uiso 1 1 calc R . .
C45 C 0.3400(5) 0.4716(3) 0.4585(7) 0.071(2) Uani 1 1 d U . .
C46 C 0.3773(5) 0.4565(3) 0.5581(6) 0.078(2) Uani 1 1 d U . .
H46A H 0.3447 0.4670 0.6125 0.094 Uiso 1 1 calc R . .
C47 C 0.4508(6) 0.4301(4) 0.5807(8) 0.102(3) Uani 1 1 d U . .
H47A H 0.4846 0.4189 0.5278 0.122 Uiso 1 1 calc R . .
C48 C 0.4841(6) 0.4166(4) 0.6849(9) 0.105(3) Uani 1 1 d U . .
C49 C 0.4514(6) 0.4428(5) 0.7684(9) 0.124(4) Uani 1 1 d U . .
H49A H 0.4064 0.4692 0.7591 0.148 Uiso 1 1 calc R . .
C50 C 0.4846(7) 0.4304(5) 0.8656(9) 0.153(4) Uani 1 1 d U . .
H50A H 0.4633 0.4498 0.9203 0.184 Uiso 1 1 calc R . .
C51 C 0.5487(6) 0.3762(5) 0.7015(10) 0.146(4) Uani 1 1 d U . .
H51A H 0.5718 0.3576 0.6470 0.176 Uiso 1 1 calc R . .
C53 C 0.5799(9) 0.3630(6) 0.8014(12) 0.176(5) Uani 1 1 d U . .
H53A H 0.6230 0.3354 0.8109 0.211 Uiso 1 1 calc R . .
C54 C 0.6444(10) 0.3397(9) 1.0009(13) 0.377(14) Uani 1 1 d U . .
H54A H 0.6600 0.3367 1.0719 0.566 Uiso 1 1 calc R . .
H54B H 0.6954 0.3503 0.9657 0.566 Uiso 1 1 calc R . .
H54C H 0.6228 0.3040 0.9758 0.566 Uiso 1 1 calc R . .
C55 C 0.5502(9) 0.3887(8) 0.8825(13) 0.180(5) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.239(4) . ?
Cd1 O1 2.253(4) . ?
Cd1 N1 2.318(5) . ?
Cd1 O5 2.356(5) 3_566 ?
Cd1 N2 2.364(6) . ?
Cd1 O5 2.516(4) . ?
Br1 Cd2 2.5499(10) . ?
O1 C1 1.303(7) . ?
O1 Cd2 2.195(4) . ?
N1 C9 1.312(7) . ?
N1 C6 1.363(7) . ?
C1 C2 1.370(8) . ?
C1 C6 1.433(8) . ?
Cd2 O3 2.243(5) 3_566 ?
Cd2 N3 2.333(6) . ?
Cd2 O5 2.342(4) . ?
O2 C15 1.378(8) . ?
O2 C18 1.413(9) . ?
N2 C27 1.320(8) . ?
N2 C24 1.376(8) . ?
C2 C3 1.407(9) . ?
C2 H2A 0.9300 . ?
O3 C19 1.334(8) . ?
O3 Cd2 2.243(5) 3_566 ?
N3 C45 1.338(9) . ?
N3 C42 1.378(8) . ?
C3 C4 1.365(9) . ?
C3 H3A 0.9300 . ?
O4 C33 1.384(10) . ?
O4 C36 1.443(11) . ?
C4 C5 1.396(8) . ?
C4 H4A 0.9300 . ?
O5 C37 1.315(8) . ?
O5 Cd1 2.356(5) 3_566 ?
C5 C7 1.398(8) . ?
C5 C6 1.424(8) . ?
O6 C55 1.407(16) . ?
O6 C54 1.419(15) . ?
C7 C8 1.366(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.409(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.461(8) . ?
C10 C11 1.317(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.455(9) . ?
C11 H11A 0.9300 . ?
C12 C17 1.385(9) . ?
C12 C13 1.396(8) . ?
C13 C14 1.361(9) . ?
C13 H13A 0.9300 . ?
C14 C15 1.371(9) . ?
C14 H14A 0.9300 . ?
C15 C16 1.379(9) . ?
C16 C17 1.370(9) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.389(9) . ?
C19 C24 1.400(9) . ?
C20 C21 1.380(10) . ?
C20 H20A 0.9300 . ?
C21 C22 1.360(10) . ?
C21 H21A 0.9300 . ?
C22 C23 1.412(9) . ?
C22 H22A 0.9300 . ?
C23 C25 1.409(10) . ?
C23 C24 1.408(9) . ?
C25 C26 1.345(10) . ?
C25 H25A 0.9300 . ?
C26 C27 1.441(10) . ?
C26 H26A 0.9300 . ?
C27 C28 1.460(9) . ?
C28 C29 1.317(9) . ?
C28 H28A 0.9300 . ?
C29 C30 1.473(10) . ?
C29 H29A 0.9300 . ?
C30 C31 1.373(10) . ?
C30 C35 1.376(10) . ?
C31 C32 1.365(10) . ?
C31 H31A 0.9300 . ?
C32 C33 1.371(11) . ?
C32 H32A 0.9300 . ?
C33 C34 1.348(13) . ?
C34 C35 1.376(12) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.373(8) . ?
C37 C42 1.439(9) . ?
C38 C39 1.412(10) . ?
C38 H38A 0.9300 . ?
C39 C40 1.366(10) . ?
C39 H39A 0.9300 . ?
C40 C41 1.410(10) . ?
C40 H40A 0.9300 . ?
C41 C43 1.405(10) . ?
C41 C42 1.435(10) . ?
C43 C44 1.342(11) . ?
C43 H43A 0.9300 . ?
C44 C45 1.416(11) . ?
C44 H44A 0.9300 . ?
C45 C46 1.451(10) . ?
C46 C47 1.302(9) . ?
C46 H46A 0.9300 . ?
C47 C48 1.477(13) . ?
C47 H47A 0.9300 . ?
C48 C51 1.381(12) . ?
C48 C49 1.383(13) . ?
C49 C50 1.387(13) . ?
C49 H49A 0.9300 . ?
C50 C55 1.413(16) . ?
C50 H50A 0.9300 . ?
C51 C53 1.414(15) . ?
C51 H51A 0.9300 . ?
C53 C55 1.335(19) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O1 167.94(15) . . ?
O3 Cd1 N1 117.61(17) . . ?
O1 Cd1 N1 72.55(17) . . ?
O3 Cd1 O5 73.92(15) . 3_566 ?
O1 Cd1 O5 97.85(15) . 3_566 ?
N1 Cd1 O5 104.26(16) . 3_566 ?
O3 Cd1 N2 72.53(18) . . ?
O1 Cd1 N2 113.62(18) . . ?
N1 Cd1 N2 99.31(18) . . ?
O5 Cd1 N2 145.17(17) 3_566 . ?
O3 Cd1 O5 91.59(14) . . ?
O1 Cd1 O5 78.12(14) . . ?
N1 Cd1 O5 150.66(16) . . ?
O5 Cd1 O5 80.03(17) 3_566 . ?
N2 Cd1 O5 91.77(17) . . ?
C1 O1 Cd2 137.3(4) . . ?
C1 O1 Cd1 117.4(4) . . ?
Cd2 O1 Cd1 105.29(17) . . ?
C9 N1 C6 120.5(6) . . ?
C9 N1 Cd1 126.4(4) . . ?
C6 N1 Cd1 112.9(4) . . ?
O1 C1 C2 123.7(6) . . ?
O1 C1 C6 118.4(6) . . ?
C2 C1 C6 117.9(6) . . ?
O1 Cd2 O3 94.74(17) . 3_566 ?
O1 Cd2 N3 93.65(18) . . ?
O3 Cd2 N3 142.47(19) 3_566 . ?
O1 Cd2 O5 83.12(15) . . ?
O3 Cd2 O5 74.11(15) 3_566 . ?
N3 Cd2 O5 70.71(19) . . ?
O1 Cd2 Br1 123.64(11) . . ?
O3 Cd2 Br1 101.94(11) 3_566 . ?
N3 Cd2 Br1 103.51(15) . . ?
O5 Cd2 Br1 153.22(11) . . ?
C15 O2 C18 117.1(7) . . ?
C27 N2 C24 120.5(7) . . ?
C27 N2 Cd1 128.7(5) . . ?
C24 N2 Cd1 110.0(5) . . ?
C1 C2 C3 122.2(7) . . ?
C1 C2 H2A 118.9 . . ?
C3 C2 H2A 118.9 . . ?
C19 O3 Cd1 114.9(4) . . ?
C19 O3 Cd2 129.4(4) . 3_566 ?
Cd1 O3 Cd2 109.55(19) . 3_566 ?
C45 N3 C42 120.0(7) . . ?
C45 N3 Cd2 126.0(5) . . ?
C42 N3 Cd2 112.8(5) . . ?
C4 C3 C2 120.3(7) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C33 O4 C36 115.9(9) . . ?
C3 C4 C5 120.4(6) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C37 O5 Cd2 113.2(4) . . ?
C37 O5 Cd1 128.9(4) . 3_566 ?
Cd2 O5 Cd1 102.40(17) . 3_566 ?
C37 O5 Cd1 112.7(4) . . ?
Cd2 O5 Cd1 93.31(14) . . ?
Cd1 O5 Cd1 99.97(17) 3_566 . ?
C4 C5 C7 124.6(6) . . ?
C4 C5 C6 119.6(6) . . ?
C7 C5 C6 115.8(6) . . ?
C55 O6 C54 113.8(14) . . ?
N1 C6 C5 121.8(6) . . ?
N1 C6 C1 118.5(6) . . ?
C5 C6 C1 119.7(6) . . ?
C8 C7 C5 121.6(6) . . ?
C8 C7 H7A 119.2 . . ?
C5 C7 H7A 119.2 . . ?
C7 C8 C9 118.9(7) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
N1 C9 C8 121.3(6) . . ?
N1 C9 C10 118.0(6) . . ?
C8 C9 C10 120.8(6) . . ?
C11 C10 C9 127.4(6) . . ?
C11 C10 H10A 116.3 . . ?
C9 C10 H10A 116.3 . . ?
C10 C11 C12 126.9(7) . . ?
C10 C11 H11A 116.6 . . ?
C12 C11 H11A 116.6 . . ?
C17 C12 C13 116.2(7) . . ?
C17 C12 C11 120.4(6) . . ?
C13 C12 C11 123.4(6) . . ?
C14 C13 C12 121.5(7) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C13 C14 C15 120.5(7) . . ?
C13 C14 H14A 119.7 . . ?
C15 C14 H14A 119.7 . . ?
C14 C15 O2 116.2(7) . . ?
C14 C15 C16 120.0(7) . . ?
O2 C15 C16 123.9(7) . . ?
C17 C16 C15 118.6(7) . . ?
C17 C16 H16A 120.7 . . ?
C15 C16 H16A 120.7 . . ?
C16 C17 C12 123.1(7) . . ?
C16 C17 H17A 118.5 . . ?
C12 C17 H17A 118.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C19 C20 121.8(8) . . ?
O3 C19 C24 120.0(6) . . ?
C20 C19 C24 118.1(8) . . ?
C21 C20 C19 120.9(8) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C22 C21 C20 122.0(8) . . ?
C22 C21 H21A 119.0 . . ?
C20 C21 H21A 119.0 . . ?
C21 C22 C23 118.8(8) . . ?
C21 C22 H22A 120.6 . . ?
C23 C22 H22A 120.6 . . ?
C22 C23 C25 123.0(8) . . ?
C22 C23 C24 119.3(8) . . ?
C25 C23 C24 117.7(7) . . ?
N2 C24 C19 118.5(7) . . ?
N2 C24 C23 120.7(7) . . ?
C19 C24 C23 120.7(7) . . ?
C26 C25 C23 121.2(8) . . ?
C26 C25 H25A 119.4 . . ?
C23 C25 H25A 119.4 . . ?
C25 C26 C27 118.6(8) . . ?
C25 C26 H26A 120.7 . . ?
C27 C26 H26A 120.7 . . ?
N2 C27 C26 121.0(7) . . ?
N2 C27 C28 118.5(7) . . ?
C26 C27 C28 120.5(8) . . ?
C29 C28 C27 125.0(8) . . ?
C29 C28 H28A 117.5 . . ?
C27 C28 H28A 117.5 . . ?
C28 C29 C30 128.7(8) . . ?
C28 C29 H29A 115.7 . . ?
C30 C29 H29A 115.7 . . ?
C31 C30 C35 116.1(8) . . ?
C31 C30 C29 123.0(8) . . ?
C35 C30 C29 120.8(9) . . ?
C32 C31 C30 122.6(8) . . ?
C32 C31 H31A 118.7 . . ?
C30 C31 H31A 118.7 . . ?
C31 C32 C33 118.8(9) . . ?
C31 C32 H32A 120.6 . . ?
C33 C32 H32A 120.6 . . ?
C34 C33 C32 121.1(10) . . ?
C34 C33 O4 124.6(10) . . ?
C32 C33 O4 114.2(10) . . ?
C33 C34 C35 118.5(10) . . ?
C33 C34 H34A 120.7 . . ?
C35 C34 H34A 120.7 . . ?
C34 C35 C30 122.8(10) . . ?
C34 C35 H35A 118.6 . . ?
C30 C35 H35A 118.6 . . ?
O4 C36 H36A 109.5 . . ?
O4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
O4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O5 C37 C38 123.5(7) . . ?
O5 C37 C42 118.9(6) . . ?
C38 C37 C42 117.4(7) . . ?
C37 C38 C39 121.8(8) . . ?
C37 C38 H38A 119.1 . . ?
C39 C38 H38A 119.1 . . ?
C40 C39 C38 120.8(8) . . ?
C40 C39 H39A 119.6 . . ?
C38 C39 H39A 119.6 . . ?
C39 C40 C41 121.1(9) . . ?
C39 C40 H40A 119.4 . . ?
C41 C40 H40A 119.4 . . ?
C43 C41 C40 126.7(9) . . ?
C43 C41 C42 115.8(8) . . ?
C40 C41 C42 117.4(9) . . ?
N3 C42 C41 121.4(8) . . ?
N3 C42 C37 117.1(7) . . ?
C41 C42 C37 121.4(7) . . ?
C44 C43 C41 122.1(9) . . ?
C44 C43 H43A 119.0 . . ?
C41 C43 H43A 119.0 . . ?
C43 C44 C45 120.1(9) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
N3 C45 C44 120.5(8) . . ?
N3 C45 C46 116.2(8) . . ?
C44 C45 C46 123.3(8) . . ?
C47 C46 C45 127.9(9) . . ?
C47 C46 H46A 116.0 . . ?
C45 C46 H46A 116.0 . . ?
C46 C47 C48 124.3(10) . . ?
C46 C47 H47A 117.9 . . ?
C48 C47 H47A 117.9 . . ?
C51 C48 C49 117.9(12) . . ?
C51 C48 C47 120.1(11) . . ?
C49 C48 C47 122.0(10) . . ?
C50 C49 C48 121.2(12) . . ?
C50 C49 H49A 119.4 . . ?
C48 C49 H49A 119.4 . . ?
C49 C50 C55 120.8(14) . . ?
C49 C50 H50A 119.6 . . ?
C55 C50 H50A 119.6 . . ?
C48 C51 C53 120.0(13) . . ?
C48 C51 H51A 120.0 . . ?
C53 C51 H51A 120.0 . . ?
C55 C53 C51 122.7(15) . . ?
C55 C53 H53A 118.6 . . ?
C51 C53 H53A 118.6 . . ?
O6 C54 H54A 109.5 . . ?
O6 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
O6 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 O6 128.4(16) . . ?
C53 C55 C50 117.3(15) . . ?
O6 C55 C50 114.2(16) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.092
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_binuclear
_database_code_depnum_ccdc_archive 'CCDC 1509879'
_audit_update_record             
;
2016-10-14 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H40 Cd2 I2 N2 O4 S2'
_chemical_formula_weight         1227.52

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'
I I -0.4742 1.8119 '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   'P2(1)/c  '

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

_cell_length_a                   11.6754(18)
_cell_length_b                   7.8687(12)
_cell_length_c                   24.283(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.351(2)
_cell_angle_gamma                90.00
_cell_volume                     2227.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3424
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      24.86

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    2.479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6369
_exptl_absorpt_correction_T_max  0.6639
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13367
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5037
_reflns_number_gt                3691
_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)+(0.0576P)²+1.7427P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5037
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1196
_refine_ls_wR_factor_gt          0.1037
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
I1 I 0.05422(4) 0.20893(5) 0.371044(17) 0.05705(15) Uani 1 1 d . . .
Cd1 Cd 0.05026(3) 0.49786(5) 0.430619(13) 0.03463(12) Uani 1 1 d . . .
S1 S 0.27868(15) 0.7564(2) 0.46756(7) 0.0583(4) Uani 1 1 d . . .
O1 O -0.0989(3) 0.5631(5) 0.48010(13) 0.0412(8) Uani 1 1 d . . .
N1 N -0.0638(3) 0.6932(5) 0.37875(15) 0.0324(9) Uani 1 1 d . . .
C1 C -0.1822(4) 0.6551(6) 0.45553(19) 0.0337(10) Uani 1 1 d . . .
O2 O 0.2210(3) 0.6339(6) 0.42791(16) 0.0573(11) Uani 1 1 d . . .
C2 C -0.2850(4) 0.6906(7) 0.4788(2) 0.0406(12) Uani 1 1 d . . .
H2A H -0.2968 0.6508 0.5141 0.049 Uiso 1 1 calc R . .
C3 C -0.3721(5) 0.7848(8) 0.4506(2) 0.0501(14) Uani 1 1 d . . .
H3A H -0.4412 0.8031 0.4669 0.060 Uiso 1 1 calc R . .
C4 C -0.3560(5) 0.8503(8) 0.3989(2) 0.0490(14) Uani 1 1 d . . .
H4A H -0.4132 0.9157 0.3810 0.059 Uiso 1 1 calc R . .
C5 C -0.2525(4) 0.8180(7) 0.3732(2) 0.0394(11) Uani 1 1 d . . .
C6 C -0.1659(4) 0.7242(6) 0.40125(19) 0.0334(10) Uani 1 1 d . . .
C7 C -0.2326(5) 0.8776(8) 0.3199(2) 0.0469(13) Uani 1 1 d . . .
H7A H -0.2895 0.9373 0.2997 0.056 Uiso 1 1 calc R . .
C8 C -0.1312(4) 0.8479(7) 0.2985(2) 0.0430(12) Uani 1 1 d . . .
H8A H -0.1186 0.8864 0.2632 0.052 Uiso 1 1 calc R . .
C9 C -0.0411(4) 0.7568(6) 0.32948(19) 0.0344(11) Uani 1 1 d . . .
C10 C 0.0733(4) 0.7290(7) 0.3102(2) 0.0391(11) Uani 1 1 d . . .
H10A H 0.1198 0.6507 0.3295 0.047 Uiso 1 1 calc R . .
C11 C 0.1163(5) 0.8049(7) 0.2679(2) 0.0415(12) Uani 1 1 d . . .
H11A H 0.0684 0.8781 0.2472 0.050 Uiso 1 1 calc R . .
C12 C 0.2357(4) 0.7836(6) 0.2504(2) 0.0380(11) Uani 1 1 d . . .
C13 C 0.3196(5) 0.7004(7) 0.2845(2) 0.0425(12) Uani 1 1 d . . .
H13A H 0.3015 0.6595 0.3189 0.051 Uiso 1 1 calc R . .
C14 C 0.4270(5) 0.6801(7) 0.2671(2) 0.0477(13) Uani 1 1 d . . .
H14A H 0.4816 0.6248 0.2901 0.057 Uiso 1 1 calc R . .
C15 C 0.4590(5) 0.7405(7) 0.2150(2) 0.0441(13) Uani 1 1 d . . .
C16 C 0.3734(4) 0.8228(7) 0.1808(2) 0.0418(12) Uani 1 1 d . . .
C17 C 0.2629(4) 0.8441(7) 0.2004(2) 0.0391(11) Uani 1 1 d . . .
H17A H 0.2072 0.9009 0.1785 0.047 Uiso 1 1 calc R . .
C18 C 0.4037(6) 0.8849(9) 0.1288(3) 0.0577(16) Uani 1 1 d . . .
H18A H 0.3489 0.9398 0.1059 0.069 Uiso 1 1 calc R . .
C19 C 0.5115(6) 0.8651(10) 0.1121(3) 0.0713(19) Uani 1 1 d . . .
H19A H 0.5302 0.9065 0.0779 0.086 Uiso 1 1 calc R . .
C20 C 0.5943(6) 0.7836(9) 0.1458(3) 0.069(2) Uani 1 1 d . . .
H20A H 0.6680 0.7720 0.1337 0.083 Uiso 1 1 calc R . .
C21 C 0.5715(5) 0.7211(8) 0.1951(3) 0.0585(16) Uani 1 1 d . . .
H21A H 0.6284 0.6652 0.2165 0.070 Uiso 1 1 calc R . .
C22 C 0.1666(7) 0.8647(12) 0.5002(4) 0.098(3) Uani 1 1 d . . .
H22A H 0.1327 0.7894 0.5257 0.147 Uiso 1 1 calc R . .
H22B H 0.1092 0.9008 0.4727 0.147 Uiso 1 1 calc R . .
H22C H 0.1977 0.9621 0.5196 0.147 Uiso 1 1 calc R . .
C23 C 0.3215(6) 0.9248(9) 0.4250(3) 0.074(2) Uani 1 1 d . . .
H23A H 0.3840 0.8878 0.4040 0.111 Uiso 1 1 calc R . .
H23B H 0.3457 1.0198 0.4476 0.111 Uiso 1 1 calc R . .
H23C H 0.2582 0.9580 0.4004 0.111 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
I1 Cd1 2.6965(6) . ?
Cd1 O1 2.232(3) . ?
Cd1 O1 2.260(3) 3_566 ?
Cd1 O2 2.266(4) . ?
Cd1 N1 2.351(4) . ?
S1 O2 1.495(4) . ?
S1 C23 1.770(7) . ?
S1 C22 1.785(8) . ?
O1 C1 1.326(6) . ?
O1 Cd1 2.260(3) 3_566 ?
N1 C9 1.338(6) . ?
N1 C6 1.362(6) . ?
C1 C2 1.385(7) . ?
C1 C6 1.449(6) . ?
C2 C3 1.404(7) . ?
C3 C4 1.379(8) . ?
C4 C5 1.416(7) . ?
C5 C6 1.397(7) . ?
C5 C7 1.407(7) . ?
C7 C8 1.342(7) . ?
C8 C9 1.447(7) . ?
C9 C10 1.457(7) . ?
C10 C11 1.312(7) . ?
C11 C12 1.490(7) . ?
C12 C17 1.361(7) . ?
C12 C13 1.406(7) . ?
C13 C14 1.356(8) . ?
C14 C15 1.423(8) . ?
C15 C16 1.418(7) . ?
C15 C21 1.433(8) . ?
C16 C17 1.411(7) . ?
C16 C18 1.418(7) . ?
C18 C19 1.353(9) . ?
C19 C20 1.386(11) . ?
C20 C21 1.335(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 72.08(14) . 3_566 ?
O1 Cd1 O2 128.45(15) . . ?
O1 Cd1 O2 87.49(14) 3_566 . ?
O1 Cd1 N1 72.71(13) . . ?
O1 Cd1 N1 139.05(13) 3_566 . ?
O2 Cd1 N1 98.47(15) . . ?
O1 Cd1 I1 121.40(10) . . ?
O1 Cd1 I1 108.94(10) 3_566 . ?
O2 Cd1 I1 109.87(11) . . ?
N1 Cd1 I1 106.90(9) . . ?
O2 S1 C23 103.8(3) . . ?
O2 S1 C22 106.2(3) . . ?
C23 S1 C22 98.1(4) . . ?
C1 O1 Cd1 117.3(3) . . ?
C1 O1 Cd1 133.1(3) . 3_566 ?
Cd1 O1 Cd1 107.91(14) . 3_566 ?
C9 N1 C6 121.0(4) . . ?
C9 N1 Cd1 126.0(3) . . ?
C6 N1 Cd1 112.6(3) . . ?
O1 C1 C2 123.9(4) . . ?
O1 C1 C6 118.8(4) . . ?
C2 C1 C6 117.3(4) . . ?
S1 O2 Cd1 130.5(2) . . ?
C1 C2 C3 121.9(5) . . ?
C4 C3 C2 120.5(5) . . ?
C3 C4 C5 120.0(5) . . ?
C6 C5 C7 118.1(5) . . ?
C6 C5 C4 119.5(5) . . ?
C7 C5 C4 122.4(5) . . ?
N1 C6 C5 121.6(4) . . ?
N1 C6 C1 117.5(4) . . ?
C5 C6 C1 120.8(4) . . ?
C8 C7 C5 119.7(5) . . ?
C7 C8 C9 121.1(5) . . ?
N1 C9 C8 118.3(4) . . ?
N1 C9 C10 117.7(4) . . ?
C8 C9 C10 124.0(4) . . ?
C11 C10 C9 125.7(5) . . ?
C10 C11 C12 125.4(5) . . ?
C17 C12 C13 119.9(5) . . ?
C17 C12 C11 119.1(4) . . ?
C13 C12 C11 121.1(5) . . ?
C14 C13 C12 119.8(5) . . ?
C13 C14 C15 122.2(5) . . ?
C16 C15 C14 117.4(5) . . ?
C16 C15 C21 118.7(5) . . ?
C14 C15 C21 123.9(5) . . ?
C17 C16 C18 122.6(5) . . ?
C17 C16 C15 119.0(5) . . ?
C18 C16 C15 118.3(5) . . ?
C12 C17 C16 121.6(5) . . ?
C19 C18 C16 120.8(6) . . ?
C18 C19 C20 120.4(7) . . ?
C21 C20 C19 122.0(6) . . ?
C20 C21 C15 119.8(6) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.126
