# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1444094'
_audit_update_record             
;
2015-12-23 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'4(C32 H22 N2 O7 Zn2), 2(C1.50 H3.50 N0.50 O0.50), 4(C3 H7 N O)'
_chemical_formula_sum            'C143 H123 N13 O33 Zn8'
_chemical_formula_weight         3074.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   11.0265(16)
_cell_length_b                   13.461(2)
_cell_length_c                   25.8071(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.093(2)
_cell_angle_gamma                90.00
_cell_volume                     3792.3(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    3532
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      18.61

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_process_details   'SADABS; Bruker, 2004'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepx CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31462
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         27.00
_reflns_number_total             8211
_reflns_number_gt                5201
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2004)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2004'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  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)+(0.0834P)²] 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_number_reflns         8211
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1485
_refine_ls_wR_factor_gt          0.1463
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
C1 C 0.7673(4) 0.1819(3) 0.58506(14) 0.0450(10) Uani 1 1 d . . .
C2 C 0.8109(4) 0.2602(3) 0.62478(14) 0.0446(9) Uani 1 1 d . . .
C3 C 0.7299(4) 0.3370(3) 0.63219(15) 0.0473(10) Uani 1 1 d . . .
H3 H 0.6530 0.3395 0.6121 0.057 Uiso 1 1 calc R . .
C4 C 0.7636(4) 0.4083(3) 0.66897(15) 0.0451(10) Uani 1 1 d . . .
H4 H 0.7094 0.4593 0.6738 0.054 Uiso 1 1 calc R . .
C5 C 0.8800(4) 0.4054(3) 0.69984(14) 0.0469(10) Uani 1 1 d . . .
C6 C 0.9591(4) 0.3287(3) 0.69222(15) 0.0483(10) Uani 1 1 d . . .
H6 H 1.0355 0.3254 0.7127 0.058 Uiso 1 1 calc R . .
C7 C 0.9256(4) 0.2561(3) 0.65410(15) 0.0511(11) Uani 1 1 d . . .
H7 H 0.9800 0.2057 0.6486 0.061 Uiso 1 1 calc R . .
C8 C 0.9212(4) 0.4862(3) 0.74068(15) 0.0415(9) Uani 1 1 d . . .
H8 H 1.0109 0.4839 0.7476 0.050 Uiso 1 1 calc R . .
C9 C 0.8730(3) 0.0321(3) 0.29358(14) 0.0411(9) Uani 1 1 d . . .
C10 C 0.7604(4) 0.0744(3) 0.29811(15) 0.0489(10) Uani 1 1 d . . .
H10 H 0.7121 0.0991 0.2684 0.059 Uiso 1 1 calc R . .
C11 C 0.7183(4) 0.0806(3) 0.34651(15) 0.0478(10) Uani 1 1 d . . .
H11 H 0.6414 0.1070 0.3489 0.057 Uiso 1 1 calc R . .
C12 C 0.7925(3) 0.0470(3) 0.39127(14) 0.0415(9) Uani 1 1 d . . .
C13 C 0.9053(3) 0.0044(3) 0.38645(14) 0.0409(9) Uani 1 1 d . . .
H13 H 0.9544 -0.0197 0.4160 0.049 Uiso 1 1 calc R . .
C14 C 0.9458(4) -0.0023(3) 0.33766(15) 0.0442(9) Uani 1 1 d . . .
H14 H 1.0218 -0.0301 0.3350 0.053 Uiso 1 1 calc R . .
C15 C 0.7483(4) 0.0474(3) 0.44286(14) 0.0431(9) Uani 1 1 d . . .
C16 C 0.8854(4) 0.5880(3) 0.71691(14) 0.0439(9) Uani 1 1 d . . .
C17 C 0.7843(4) 0.6411(3) 0.72754(15) 0.0459(9) Uani 1 1 d . . .
H17 H 0.7392 0.6190 0.7532 0.055 Uiso 1 1 calc R . .
C18 C 0.7499(4) 0.7281(3) 0.69969(14) 0.0455(9) Uani 1 1 d . . .
H18 H 0.6804 0.7627 0.7059 0.055 Uiso 1 1 calc R . .
C19 C 0.8199(4) 0.7629(3) 0.66262(14) 0.0422(9) Uani 1 1 d . . .
C20 C 0.9234(4) 0.7099(3) 0.65275(16) 0.0540(11) Uani 1 1 d . . .
H20 H 0.9692 0.7327 0.6275 0.065 Uiso 1 1 calc R . .
C21 C 0.9579(4) 0.6240(3) 0.68022(16) 0.0506(10) Uani 1 1 d . . .
H21 H 1.0285 0.5903 0.6745 0.061 Uiso 1 1 calc R . .
C22 C 0.7768(4) 0.8507(3) 0.62934(14) 0.0427(9) Uani 1 1 d . . .
C23 C 0.4914(4) 0.2885(3) 0.42742(15) 0.0488(10) Uani 1 1 d . . .
H23 H 0.5381 0.2525 0.4067 0.059 Uiso 1 1 calc R . .
C24 C 0.4439(4) 0.3811(3) 0.41089(17) 0.0552(11) Uani 1 1 d . . .
H24 H 0.4590 0.4064 0.3789 0.066 Uiso 1 1 calc R . .
C25 C 0.3748(4) 0.4358(3) 0.44137(16) 0.0557(11) Uani 1 1 d . . .
H25 H 0.3411 0.4964 0.4295 0.067 Uiso 1 1 calc R . .
C26 C 0.3565(4) 0.3991(3) 0.48974(17) 0.0558(11) Uani 1 1 d . . .
H26 H 0.3136 0.4367 0.5113 0.067 Uiso 1 1 calc R . .
C27 C 0.4021(4) 0.3056(3) 0.50636(15) 0.0471(10) Uani 1 1 d . . .
C28 C 0.3907(4) 0.2650(3) 0.55661(15) 0.0460(9) Uani 1 1 d . . .
C29 C 0.3380(4) 0.3147(3) 0.59390(16) 0.0541(11) Uani 1 1 d . . .
H29 H 0.3065 0.3782 0.5870 0.065 Uiso 1 1 calc R . .
C30 C 0.3316(4) 0.2699(3) 0.64285(18) 0.0639(13) Uani 1 1 d . . .
H30 H 0.2976 0.3043 0.6685 0.077 Uiso 1 1 calc R . .
C31 C 0.3764(4) 0.1741(3) 0.65254(17) 0.0528(11) Uani 1 1 d . . .
H31 H 0.3715 0.1436 0.6845 0.063 Uiso 1 1 calc R . .
C32 C 0.4281(4) 0.1250(3) 0.61435(17) 0.0511(10) Uani 1 1 d . . .
H32 H 0.4589 0.0613 0.6210 0.061 Uiso 1 1 calc R . .
C33 C 0.3583(5) 0.8371(4) 0.20006(19) 0.0721(14) Uani 1 1 d . . .
H33A H 0.4096 0.8590 0.1752 0.108 Uiso 1 1 calc R . .
H33B H 0.2785 0.8209 0.1821 0.108 Uiso 1 1 calc R . .
H33C H 0.3938 0.7794 0.2181 0.108 Uiso 1 1 calc R . .
C34 C 0.2736(4) 0.8871(3) 0.27962(18) 0.0650(13) Uani 1 1 d . . .
H34A H 0.3113 0.8310 0.2984 0.098 Uiso 1 1 calc R . .
H34B H 0.1923 0.8696 0.2638 0.098 Uiso 1 1 calc R . .
H34C H 0.2695 0.9415 0.3033 0.098 Uiso 1 1 calc R . .
C35 C 0.4107(4) 1.0090(3) 0.24245(18) 0.0568(11) Uani 1 1 d . . .
H35 H 0.4036 1.0562 0.2682 0.068 Uiso 1 1 calc R . .
C36 C 0.955(2) 0.2843(17) 0.4758(11) 0.098(8) Uani 0.25 1 d P . .
H36A H 0.8937 0.2435 0.4884 0.147 Uiso 0.25 1 calc PR . .
H36B H 1.0320 0.2502 0.4807 0.147 Uiso 0.25 1 calc PR . .
H36C H 0.9310 0.2977 0.4393 0.147 Uiso 0.25 1 calc PR . .
C37 C 1.031(2) 0.3569(16) 0.5553(9) 0.095(8) Uani 0.25 1 d P . .
H37A H 1.0493 0.4232 0.5678 0.142 Uiso 0.25 1 d PR . .
H37B H 1.1065 0.3205 0.5558 0.142 Uiso 0.25 1 d PR . .
H37C H 0.9805 0.3244 0.5773 0.142 Uiso 0.25 1 d PR . .
C38 C 0.897(3) 0.4501(18) 0.4771(11) 0.105(9) Uani 0.25 1 d P . .
H38A H 0.8220 0.4466 0.4531 0.126 Uiso 0.25 1 d PR . .
N1 N 0.4686(3) 0.2508(2) 0.47453(12) 0.0453(8) Uani 1 1 d . . .
N2 N 0.4354(3) 0.1683(2) 0.56622(13) 0.0505(9) Uani 1 1 d . . .
N3 N 0.3476(3) 0.9168(3) 0.23808(14) 0.0538(9) Uani 1 1 d . . .
N4 N 0.9642(15) 0.3615(15) 0.4998(8) 0.081(6) Uani 0.25 1 d P . .
O1 O 0.6784(2) 0.1956(2) 0.55236(10) 0.0491(7) Uani 1 1 d . . .
O2 O 0.8305(2) 0.09915(19) 0.58933(10) 0.0501(7) Uani 1 1 d . . .
O3 O 0.6510(3) 0.09450(19) 0.44727(10) 0.0479(7) Uani 1 1 d . . .
O4 O 0.8112(2) -0.00194(18) 0.47928(10) 0.0449(7) Uani 1 1 d . . .
O5 O 0.6890(3) 0.90023(19) 0.63977(10) 0.0486(7) Uani 1 1 d . . .
O6 O 0.8277(2) 0.86577(19) 0.58847(10) 0.0447(6) Uani 1 1 d . . .
O7 O 0.5884(2) -0.02281(18) 0.54068(10) 0.0455(7) Uani 1 1 d . . .
H7D H 0.5677 -0.0230 0.5712 0.068 Uiso 1 1 d R . .
O8 O 0.4769(3) 1.0186(2) 0.20741(13) 0.0668(9) Uani 1 1 d . . .
O9 O 0.9534(10) 0.5450(10) 0.4982(6) 0.084(5) Uani 0.25 1 d P . .
Zn1 Zn 0.76795(4) -0.01770(3) 0.548927(17) 0.04367(15) Uani 1 1 d . . .
Zn2 Zn 0.53743(4) 0.11372(3) 0.507002(17) 0.04446(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.214(4) . ?
C1 O2 1.310(4) . ?
C1 C2 1.501(5) . ?
C2 C7 1.381(5) . ?
C2 C3 1.397(5) . ?
C3 C4 1.364(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.413(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(5) . ?
C5 C8 1.538(5) . ?
C6 C7 1.399(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C16 1.531(5) . ?
C8 C9 1.553(5) 4_566 ?
C8 H8 0.9800 . ?
C9 C14 1.377(5) . ?
C9 C10 1.386(5) . ?
C9 C8 1.553(5) 4_565 ?
C10 C11 1.395(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(5) . ?
C12 C15 1.481(5) . ?
C13 C14 1.397(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O3 1.265(4) . ?
C15 O4 1.274(4) . ?
C16 C17 1.385(5) . ?
C16 C21 1.409(5) . ?
C17 C18 1.398(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.392(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.399(5) . ?
C19 C22 1.499(5) . ?
C20 C21 1.381(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O5 1.235(4) . ?
C22 O6 1.278(4) . ?
C23 N1 1.373(5) . ?
C23 C24 1.396(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.400(5) . ?
C26 H26 0.9300 . ?
C27 N1 1.388(5) . ?
C27 C28 1.430(6) . ?
C28 C29 1.367(5) . ?
C28 N2 1.401(5) . ?
C29 C30 1.411(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.391(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.375(5) . ?
C31 H31 0.9300 . ?
C32 N2 1.384(5) . ?
C32 H32 0.9300 . ?
C33 N3 1.470(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N3 1.490(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O8 1.246(5) . ?
C35 N3 1.420(5) . ?
C35 H35 0.9300 . ?
C36 N4 1.21(2) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N4 1.52(3) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9601 . ?
C37 H37C 0.9600 . ?
C38 N4 1.48(3) . ?
C38 O9 1.49(3) . ?
C38 O9 1.69(3) 3_766 ?
C38 H38A 0.9600 . ?
N1 Zn2 2.122(3) . ?
N2 Zn2 2.151(3) . ?
N4 O9 1.55(2) 3_766 ?
O1 Zn2 2.119(3) . ?
O2 Zn1 1.958(3) . ?
O3 Zn2 2.134(3) . ?
O4 Zn1 1.935(3) . ?
O6 Zn1 1.935(2) 1_565 ?
O7 Zn1 1.962(3) . ?
O7 Zn2 2.077(3) . ?
O7 Zn2 2.111(2) 3_656 ?
O7 H7D 0.8498 . ?
O9 N4 1.55(2) 3_766 ?
O9 O9 1.58(2) 3_766 ?
O9 C38 1.69(3) 3_766 ?
Zn1 O6 1.935(2) 1_545 ?
Zn2 O7 2.111(3) 3_656 ?

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 C1 O2 123.8(3) . . ?
O1 C1 C2 121.1(3) . . ?
O2 C1 C2 115.1(3) . . ?
C7 C2 C3 120.5(3) . . ?
C7 C2 C1 121.8(3) . . ?
C3 C2 C1 117.6(3) . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 C8 119.6(3) . . ?
C4 C5 C8 121.7(3) . . ?
C5 C6 C7 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C2 C7 C6 119.3(4) . . ?
C2 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C16 C8 C5 108.9(3) . . ?
C16 C8 C9 113.1(3) . 4_566 ?
C5 C8 C9 112.7(3) . 4_566 ?
C16 C8 H8 107.3 . . ?
C5 C8 H8 107.3 . . ?
C9 C8 H8 107.3 4_566 . ?
C14 C9 C10 119.6(4) . . ?
C14 C9 C8 116.2(4) . 4_565 ?
C10 C9 C8 124.1(3) . 4_565 ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 119.5(4) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 C15 119.6(3) . . ?
C11 C12 C15 121.0(4) . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 120.0(4) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O3 C15 O4 125.2(4) . . ?
O3 C15 C12 118.2(3) . . ?
O4 C15 C12 116.6(3) . . ?
C17 C16 C21 120.3(4) . . ?
C17 C16 C8 123.6(3) . . ?
C21 C16 C8 116.0(3) . . ?
C16 C17 C18 119.9(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 C22 119.8(3) . . ?
C20 C19 C22 119.9(3) . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C16 119.5(4) . . ?
C20 C21 H21 120.3 . . ?
C16 C21 H21 120.3 . . ?
O5 C22 O6 122.8(3) . . ?
O5 C22 C19 119.7(3) . . ?
O6 C22 C19 117.2(3) . . ?
N1 C23 C24 119.6(4) . . ?
N1 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.0(4) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 120.4(4) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
N1 C27 C26 119.6(4) . . ?
N1 C27 C28 117.1(3) . . ?
C26 C27 C28 123.2(4) . . ?
C29 C28 N2 120.3(4) . . ?
C29 C28 C27 123.5(4) . . ?
N2 C28 C27 116.2(3) . . ?
C28 C29 C30 120.0(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C32 C31 C30 119.3(4) . . ?
C32 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C31 C32 N2 121.6(4) . . ?
C31 C32 H32 119.2 . . ?
N2 C32 H32 119.2 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O8 C35 N3 111.4(4) . . ?
O8 C35 H35 124.3 . . ?
N3 C35 H35 124.3 . . ?
N4 C36 H36A 109.5 . . ?
N4 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N4 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 H37A 109.2 . . ?
N4 C37 H37B 109.9 . . ?
H37A C37 H37B 109.5 . . ?
N4 C37 H37C 109.2 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 O9 113(2) . . ?
N4 C38 O9 58.1(13) . 3_766 ?
O9 C38 O9 59.3(13) . 3_766 ?
N4 C38 H38A 123.6 . . ?
O9 C38 H38A 123.8 . . ?
O9 C38 H38A 162.1 3_766 . ?
C23 N1 C27 120.4(3) . . ?
C23 N1 Zn2 124.8(3) . . ?
C27 N1 Zn2 114.7(3) . . ?
C32 N2 C28 119.1(3) . . ?
C32 N2 Zn2 126.6(3) . . ?
C28 N2 Zn2 113.4(3) . . ?
C35 N3 C33 127.3(4) . . ?
C35 N3 C34 119.3(4) . . ?
C33 N3 C34 112.8(4) . . ?
C36 N4 C38 119(2) . . ?
C36 N4 C37 116(2) . . ?
C38 N4 C37 123.8(18) . . ?
C36 N4 O9 136.5(18) . 3_766 ?
C38 N4 O9 67.6(14) . 3_766 ?
C37 N4 O9 78.2(14) . 3_766 ?
C1 O1 Zn2 139.7(3) . . ?
C1 O2 Zn1 119.6(2) . . ?
C15 O3 Zn2 135.8(2) . . ?
C15 O4 Zn1 124.2(2) . . ?
C22 O6 Zn1 114.0(2) . 1_565 ?
Zn1 O7 Zn2 102.95(12) . . ?
Zn1 O7 Zn2 130.84(13) . 3_656 ?
Zn2 O7 Zn2 98.74(10) . 3_656 ?
Zn1 O7 H7D 107.3 . . ?
Zn2 O7 H7D 107.3 . . ?
Zn2 O7 H7D 107.3 3_656 . ?
C38 O9 N4 157.4(17) . 3_766 ?
C38 O9 O9 66.6(13) . 3_766 ?
N4 O9 O9 104.3(12) 3_766 3_766 ?
C38 O9 C38 120.7(13) . 3_766 ?
N4 O9 C38 54.3(11) 3_766 3_766 ?
O9 O9 C38 54.1(10) 3_766 3_766 ?
O4 Zn1 O6 117.93(11) . 1_545 ?
O4 Zn1 O2 106.97(12) . . ?
O6 Zn1 O2 107.58(11) 1_545 . ?
O4 Zn1 O7 106.27(11) . . ?
O6 Zn1 O7 106.97(11) 1_545 . ?
O2 Zn1 O7 111.13(11) . . ?
O7 Zn2 O7 81.26(10) . 3_656 ?
O7 Zn2 O1 95.43(10) . . ?
O7 Zn2 O1 174.00(10) 3_656 . ?
O7 Zn2 N1 174.60(12) . . ?
O7 Zn2 N1 96.01(11) 3_656 . ?
O1 Zn2 N1 87.69(11) . . ?
O7 Zn2 O3 92.47(10) . . ?
O7 Zn2 O3 85.02(11) 3_656 . ?
O1 Zn2 O3 90.14(11) . . ?
N1 Zn2 O3 91.93(11) . . ?
O7 Zn2 N2 98.22(12) . . ?
O7 Zn2 N2 104.21(12) 3_656 . ?
O1 Zn2 N2 81.16(12) . . ?
N1 Zn2 N2 77.87(13) . . ?
O3 Zn2 N2 166.78(12) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 -164.8(4) . . . . ?
O2 C1 C2 C7 16.3(6) . . . . ?
O1 C1 C2 C3 16.7(6) . . . . ?
O2 C1 C2 C3 -162.2(4) . . . . ?
C7 C2 C3 C4 -0.6(7) . . . . ?
C1 C2 C3 C4 177.9(4) . . . . ?
C2 C3 C4 C5 0.0(7) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C3 C4 C5 C8 178.6(4) . . . . ?
C4 C5 C6 C7 1.1(7) . . . . ?
C8 C5 C6 C7 -177.8(4) . . . . ?
C3 C2 C7 C6 1.4(7) . . . . ?
C1 C2 C7 C6 -177.1(4) . . . . ?
C5 C6 C7 C2 -1.6(7) . . . . ?
C6 C5 C8 C16 135.2(4) . . . . ?
C4 C5 C8 C16 -43.6(5) . . . . ?
C6 C5 C8 C9 -98.4(5) . . . 4_566 ?
C4 C5 C8 C9 82.7(5) . . . 4_566 ?
C14 C9 C10 C11 -1.5(6) . . . . ?
C8 C9 C10 C11 174.3(4) 4_565 . . . ?
C9 C10 C11 C12 2.3(6) . . . . ?
C10 C11 C12 C13 -2.4(6) . . . . ?
C10 C11 C12 C15 -176.7(4) . . . . ?
C11 C12 C13 C14 1.6(6) . . . . ?
C15 C12 C13 C14 176.1(4) . . . . ?
C10 C9 C14 C13 0.8(6) . . . . ?
C8 C9 C14 C13 -175.4(3) 4_565 . . . ?
C12 C13 C14 C9 -0.8(6) . . . . ?
C13 C12 C15 O3 173.5(4) . . . . ?
C11 C12 C15 O3 -12.1(6) . . . . ?
C13 C12 C15 O4 -7.7(6) . . . . ?
C11 C12 C15 O4 166.7(4) . . . . ?
C5 C8 C16 C17 101.2(4) . . . . ?
C9 C8 C16 C17 -24.9(5) 4_566 . . . ?
C5 C8 C16 C21 -75.1(4) . . . . ?
C9 C8 C16 C21 158.7(3) 4_566 . . . ?
C21 C16 C17 C18 3.5(6) . . . . ?
C8 C16 C17 C18 -172.7(4) . . . . ?
C16 C17 C18 C19 -2.2(6) . . . . ?
C17 C18 C19 C20 0.9(6) . . . . ?
C17 C18 C19 C22 174.4(4) . . . . ?
C18 C19 C20 C21 -1.1(6) . . . . ?
C22 C19 C20 C21 -174.5(4) . . . . ?
C19 C20 C21 C16 2.4(6) . . . . ?
C17 C16 C21 C20 -3.6(6) . . . . ?
C8 C16 C21 C20 172.8(4) . . . . ?
C18 C19 C22 O5 10.1(6) . . . . ?
C20 C19 C22 O5 -176.5(4) . . . . ?
C18 C19 C22 O6 -164.3(3) . . . . ?
C20 C19 C22 O6 9.1(6) . . . . ?
N1 C23 C24 C25 0.3(6) . . . . ?
C23 C24 C25 C26 2.2(7) . . . . ?
C24 C25 C26 C27 -3.2(7) . . . . ?
C25 C26 C27 N1 1.5(6) . . . . ?
C25 C26 C27 C28 177.5(4) . . . . ?
N1 C27 C28 C29 173.6(4) . . . . ?
C26 C27 C28 C29 -2.4(7) . . . . ?
N1 C27 C28 N2 -7.3(5) . . . . ?
C26 C27 C28 N2 176.7(4) . . . . ?
N2 C28 C29 C30 1.8(7) . . . . ?
C27 C28 C29 C30 -179.2(4) . . . . ?
C28 C29 C30 C31 -1.5(7) . . . . ?
C29 C30 C31 C32 1.0(7) . . . . ?
C30 C31 C32 N2 -0.7(6) . . . . ?
C24 C23 N1 C27 -2.0(6) . . . . ?
C24 C23 N1 Zn2 -178.1(3) . . . . ?
C26 C27 N1 C23 1.1(6) . . . . ?
C28 C27 N1 C23 -175.1(4) . . . . ?
C26 C27 N1 Zn2 177.5(3) . . . . ?
C28 C27 N1 Zn2 1.3(4) . . . . ?
C31 C32 N2 C28 1.0(6) . . . . ?
C31 C32 N2 Zn2 169.4(3) . . . . ?
C29 C28 N2 C32 -1.5(6) . . . . ?
C27 C28 N2 C32 179.4(4) . . . . ?
C29 C28 N2 Zn2 -171.4(3) . . . . ?
C27 C28 N2 Zn2 9.4(4) . . . . ?
O8 C35 N3 C33 2.9(6) . . . . ?
O8 C35 N3 C34 173.8(4) . . . . ?
O9 C38 N4 C36 -156(2) . . . . ?
O9 C38 N4 C36 -132(2) 3_766 . . . ?
O9 C38 N4 C37 33(3) . . . . ?
O9 C38 N4 C37 57(2) 3_766 . . . ?
O9 C38 N4 O9 -24.5(18) . . . 3_766 ?
O2 C1 O1 Zn2 27.1(7) . . . . ?
C2 C1 O1 Zn2 -151.7(3) . . . . ?
O1 C1 O2 Zn1 -9.8(6) . . . . ?
C2 C1 O2 Zn1 169.0(3) . . . . ?
O4 C15 O3 Zn2 -4.1(6) . . . . ?
C12 C15 O3 Zn2 174.6(2) . . . . ?
O3 C15 O4 Zn1 1.7(6) . . . . ?
C12 C15 O4 Zn1 -177.0(2) . . . . ?
O5 C22 O6 Zn1 6.9(5) . . . 1_565 ?
C19 C22 O6 Zn1 -178.9(3) . . . 1_565 ?
N4 C38 O9 N4 94(4) . . . 3_766 ?
O9 C38 O9 N4 70(4) 3_766 . . 3_766 ?
N4 C38 O9 O9 24.2(19) . . . 3_766 ?
N4 C38 O9 C38 24.2(19) . . . 3_766 ?
O9 C38 O9 C38 -0.003(2) 3_766 . . 3_766 ?
C15 O4 Zn1 O6 154.2(3) . . . 1_545 ?
C15 O4 Zn1 O2 -84.5(3) . . . . ?
C15 O4 Zn1 O7 34.3(3) . . . . ?
C1 O2 Zn1 O4 81.9(3) . . . . ?
C1 O2 Zn1 O6 -150.5(3) . . . 1_545 ?
C1 O2 Zn1 O7 -33.7(3) . . . . ?
Zn2 O7 Zn1 O4 -60.49(13) . . . . ?
Zn2 O7 Zn1 O4 53.39(19) 3_656 . . . ?
Zn2 O7 Zn1 O6 172.69(10) . . . 1_545 ?
Zn2 O7 Zn1 O6 -73.4(2) 3_656 . . 1_545 ?
Zn2 O7 Zn1 O2 55.53(15) . . . . ?
Zn2 O7 Zn1 O2 169.42(16) 3_656 . . . ?
Zn1 O7 Zn2 O7 135.59(17) . . . 3_656 ?
Zn2 O7 Zn2 O7 0.0 3_656 . . 3_656 ?
Zn1 O7 Zn2 O1 -39.37(12) . . . . ?
Zn2 O7 Zn2 O1 -174.96(11) 3_656 . . . ?
Zn1 O7 Zn2 O3 51.01(12) . . . . ?
Zn2 O7 Zn2 O3 -84.58(12) 3_656 . . . ?
Zn1 O7 Zn2 N2 -121.19(13) . . . . ?
Zn2 O7 Zn2 N2 103.23(13) 3_656 . . . ?
C1 O1 Zn2 O7 3.9(4) . . . . ?
C1 O1 Zn2 N1 179.5(4) . . . . ?
C1 O1 Zn2 O3 -88.5(4) . . . . ?
C1 O1 Zn2 N2 101.4(4) . . . . ?
C23 N1 Zn2 O7 -77.6(3) . . . 3_656 ?
C27 N1 Zn2 O7 106.1(3) . . . 3_656 ?
C23 N1 Zn2 O1 97.6(3) . . . . ?
C27 N1 Zn2 O1 -78.6(3) . . . . ?
C23 N1 Zn2 O3 7.6(3) . . . . ?
C27 N1 Zn2 O3 -168.7(3) . . . . ?
C23 N1 Zn2 N2 179.1(3) . . . . ?
C27 N1 Zn2 N2 2.8(3) . . . . ?
C15 O3 Zn2 O7 -27.1(4) . . . . ?
C15 O3 Zn2 O7 -108.1(4) . . . 3_656 ?
C15 O3 Zn2 O1 68.4(4) . . . . ?
C15 O3 Zn2 N1 156.1(4) . . . . ?
C15 O3 Zn2 N2 117.0(6) . . . . ?
C32 N2 Zn2 O7 8.2(3) . . . . ?
C28 N2 Zn2 O7 177.2(3) . . . . ?
C32 N2 Zn2 O7 91.2(3) . . . 3_656 ?
C28 N2 Zn2 O7 -99.8(3) . . . 3_656 ?
C32 N2 Zn2 O1 -86.1(3) . . . . ?
C28 N2 Zn2 O1 83.0(3) . . . . ?
C32 N2 Zn2 N1 -175.6(4) . . . . ?
C28 N2 Zn2 N1 -6.6(3) . . . . ?
C32 N2 Zn2 O3 -135.4(5) . . . . ?
C28 N2 Zn2 O3 33.6(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.114
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1444095'
_audit_update_record             
;
2015-12-23 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H29 N3 O9 Zn2'
_chemical_formula_weight         790.37

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'
Zn Zn 0.2839 1.4301 '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
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   11.4877(12)
_cell_length_b                   14.3195(14)
_cell_length_c                   24.3237(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.615(2)
_cell_angle_gamma                90.00
_cell_volume                     3945.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    3293
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      21.03

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7338
_exptl_absorpt_correction_T_max  0.7854
_exptl_absorpt_process_details   'SADABS; Bruker, 2004'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32526
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         27.00
_reflns_number_total             8549
_reflns_number_gt                4443
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2004)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2004'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  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)+(0.05P)²] 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_number_reflns         8549
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
C1 C -0.1117(3) 0.1411(3) 0.10694(16) 0.0451(11) Uani 1 1 d . . .
H1 H -0.0948 0.0807 0.1199 0.054 Uiso 1 1 calc R . .
C2 C -0.1680(3) 0.2002(3) 0.13638(16) 0.0392(10) Uani 1 1 d . . .
H2 H -0.1898 0.1801 0.1696 0.047 Uiso 1 1 calc R . .
C3 C -0.1946(3) 0.2918(3) 0.11792(15) 0.0357(10) Uani 1 1 d . . .
H3 H -0.2333 0.3321 0.1388 0.043 Uiso 1 1 calc R . .
C4 C -0.1624(3) 0.3220(3) 0.06790(16) 0.0405(10) Uani 1 1 d . . .
C5 C -0.1045(4) 0.2624(3) 0.03700(17) 0.0483(12) Uani 1 1 d . . .
C6 C -0.0735(4) 0.2933(3) -0.01379(17) 0.0457(11) Uani 1 1 d . . .
C7 C -0.0990(3) 0.3824(3) -0.03073(15) 0.0355(9) Uani 1 1 d . . .
C8 C -0.1587(3) 0.4442(3) -0.00059(17) 0.0393(10) Uani 1 1 d . . .
H8 H -0.1770 0.5045 -0.0134 0.047 Uiso 1 1 calc R . .
C9 C -0.1910(3) 0.4114(3) 0.05093(16) 0.0414(10) Uani 1 1 d . . .
H9 H -0.2305 0.4504 0.0722 0.050 Uiso 1 1 calc R . .
C10 C 0.0223(3) 0.2623(3) -0.09478(15) 0.0396(10) Uani 1 1 d . . .
H10 H 0.0611 0.2228 -0.1161 0.048 Uiso 1 1 calc R . .
C11 C -0.0057(3) 0.3521(3) -0.11142(16) 0.0343(9) Uani 1 1 d . . .
H11 H 0.0163 0.3743 -0.1442 0.041 Uiso 1 1 calc R . .
C12 C -0.0645(3) 0.4093(3) -0.08124(15) 0.0359(10) Uani 1 1 d . . .
H12 H -0.0830 0.4693 -0.0946 0.043 Uiso 1 1 calc R . .
C13 C 0.4263(3) 0.4800(3) 0.23211(18) 0.0449(11) Uani 1 1 d . . .
C14 C 0.3851(4) 0.4008(3) 0.19321(17) 0.0453(11) Uani 1 1 d . . .
C15 C 0.4482(4) 0.3196(3) 0.19795(19) 0.0555(12) Uani 1 1 d . . .
H15 H 0.5176 0.3146 0.2237 0.067 Uiso 1 1 calc R . .
C16 C 0.4059(4) 0.2416(3) 0.16264(19) 0.0628(14) Uani 1 1 d . . .
H16 H 0.4468 0.1852 0.1661 0.075 Uiso 1 1 calc R . .
C17 C 0.3056(4) 0.2510(3) 0.12406(17) 0.0446(11) Uani 1 1 d . . .
C18 C 0.2459(4) 0.3326(3) 0.11839(19) 0.0565(13) Uani 1 1 d . . .
H18 H 0.1784 0.3371 0.0915 0.068 Uiso 1 1 calc R . .
C19 C 0.2814(4) 0.4085(3) 0.15082(18) 0.0570(13) Uani 1 1 d . . .
H19 H 0.2394 0.4643 0.1457 0.068 Uiso 1 1 calc R . .
C20 C 0.2619(4) 0.1698(3) 0.08884(17) 0.0435(11) Uani 1 1 d . . .
C21 C 0.3830(4) 0.4692(3) 0.28773(19) 0.0477(11) Uani 1 1 d . . .
C22 C 0.2670(4) 0.4362(3) 0.2924(2) 0.0596(13) Uani 1 1 d . . .
H22 H 0.2180 0.4176 0.2599 0.071 Uiso 1 1 calc R . .
C23 C 0.2248(4) 0.4306(3) 0.34000(18) 0.0574(13) Uani 1 1 d . . .
H23 H 0.1496 0.4069 0.3405 0.069 Uiso 1 1 calc R . .
C24 C 0.2962(4) 0.4611(3) 0.38974(17) 0.0462(11) Uani 1 1 d . . .
C25 C 0.4054(4) 0.4927(3) 0.38777(19) 0.0464(11) Uani 1 1 d . . .
H25 H 0.4526 0.5118 0.4207 0.056 Uiso 1 1 calc R . .
C26 C 0.4507(4) 0.4980(3) 0.3380(2) 0.0595(13) Uani 1 1 d . . .
H26 H 0.5266 0.5209 0.3383 0.071 Uiso 1 1 calc R . .
C27 C 0.2516(4) 0.4629(3) 0.44262(18) 0.0532(12) Uani 1 1 d . . .
C28 C 0.3902(4) 0.5765(3) 0.20651(18) 0.0480(11) Uani 1 1 d . . .
C29 C 0.3129(4) 0.6361(3) 0.23123(19) 0.0488(11) Uani 1 1 d . . .
H29 H 0.2840 0.6185 0.2632 0.059 Uiso 1 1 calc R . .
C30 C 0.2820(4) 0.7245(3) 0.20441(18) 0.0519(12) Uani 1 1 d . . .
H30 H 0.2322 0.7654 0.2191 0.062 Uiso 1 1 calc R . .
C31 C 0.3268(4) 0.7487(3) 0.15655(17) 0.0419(10) Uani 1 1 d . . .
C32 C 0.4055(4) 0.6914(3) 0.13312(18) 0.0470(11) Uani 1 1 d . . .
H32 H 0.4358 0.7089 0.1015 0.056 Uiso 1 1 calc R . .
C33 C 0.4360(4) 0.6045(3) 0.16103(16) 0.0434(10) Uani 1 1 d . . .
H33 H 0.4895 0.5655 0.1475 0.052 Uiso 1 1 calc R . .
C34 C 0.2882(4) 0.8423(3) 0.1302(2) 0.0467(11) Uani 1 1 d . . .
C35 C 0.3454(8) 0.2938(8) -0.0419(4) 0.065(3) Uani 0.50 1 d P . .
H35 H 0.3237 0.2387 -0.0611 0.078 Uiso 0.50 1 calc PR . .
C36 C 0.4832(8) 0.3818(6) 0.0331(3) 0.053(2) Uani 0.50 1 d P . .
H36A H 0.4515 0.4378 0.0146 0.080 Uiso 0.50 1 calc PR . .
H36B H 0.5679 0.3840 0.0384 0.080 Uiso 0.50 1 calc PR . .
H36C H 0.4578 0.3769 0.0686 0.080 Uiso 0.50 1 calc PR . .
C37 C 0.5066(7) 0.2011(6) 0.0110(3) 0.054(2) Uani 0.50 1 d P . .
H37A H 0.4560 0.1504 -0.0035 0.081 Uiso 0.50 1 calc PR . .
H37B H 0.5282 0.1944 0.0507 0.081 Uiso 0.50 1 calc PR . .
H37C H 0.5765 0.2004 -0.0058 0.081 Uiso 0.50 1 calc PR . .
C38 C 0.8100(6) 0.5053(4) 0.2124(3) 0.0198(15) Uani 0.50 1 d P . .
H38 H 0.8822 0.4753 0.2225 0.024 Uiso 0.50 1 calc PR . .
C39 C 0.6895(5) 0.6485(4) 0.1992(3) 0.0209(15) Uani 0.50 1 d P . .
H39B H 0.6638 0.6407 0.1599 0.031 Uiso 0.50 1 calc PR . .
H39C H 0.6992 0.7138 0.2078 0.031 Uiso 0.50 1 calc PR . .
H39A H 0.6315 0.6226 0.2191 0.031 Uiso 0.50 1 calc PR . .
C40 C 0.9103(5) 0.6486(5) 0.2379(3) 0.0255(16) Uani 0.50 1 d P . .
H40B H 0.9174 0.7004 0.2136 0.038 Uiso 0.50 1 calc PR . .
H40C H 0.9785 0.6092 0.2399 0.038 Uiso 0.50 1 calc PR . .
H40A H 0.9046 0.6714 0.2745 0.038 Uiso 0.50 1 calc PR . .
N1 N -0.0770(3) 0.1708(2) 0.05510(14) 0.0479(9) Uani 1 1 d . . .
N2 N -0.0108(3) 0.2310(2) -0.04263(12) 0.0428(9) Uani 1 1 d . . .
N3 N 0.4393(7) 0.2969(6) -0.0027(3) 0.070(3) Uani 0.50 1 d P . .
N4 N 0.8090(5) 0.5974(4) 0.2170(2) 0.0240(13) Uani 0.50 1 d P . .
O1 O 0.0822(2) -0.01684(17) 0.04721(11) 0.0430(7) Uani 1 1 d . . .
H1D H 0.0903 0.0238 0.0737 0.052 Uiso 1 1 d R . .
O2 O 0.1528(2) 0.17367(17) 0.06819(10) 0.0404(7) Uani 1 1 d . . .
O3 O 0.3361(2) 0.10270(17) 0.08327(10) 0.0360(6) Uani 1 1 d . . .
O4 O 0.1525(2) 0.42580(17) 0.44273(11) 0.0418(7) Uani 1 1 d . . .
O5 O 0.3096(3) 0.50387(19) 0.48415(12) 0.0528(8) Uani 1 1 d . . .
O6 O 0.22816(19) 0.89438(17) 0.15068(10) 0.0326(6) Uani 1 1 d . . .
O7 O 0.3170(3) 0.8595(2) 0.08452(13) 0.0545(8) Uani 1 1 d . . .
O8 O 0.5565(2) 0.48163(17) 0.24398(11) 0.0384(7) Uani 1 1 d . . .
H8C H 0.5890 0.4699 0.2158 0.046 Uiso 1 1 d R . .
O9 O 0.2842(5) 0.3690(4) -0.0531(2) 0.0531(17) Uani 0.50 1 d P . .
O10 O 0.7220(4) 0.4551(3) 0.1955(2) 0.0390(13) Uani 0.50 1 d P . .
Zn1 Zn 0.03908(4) 0.10606(3) 0.002687(19) 0.04295(16) Uani 1 1 d . . .
Zn2 Zn 0.25769(4) -0.02052(3) 0.05620(2) 0.04369(16) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.343(5) . ?
C1 N1 1.448(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.403(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(5) . ?
C3 H3 0.9300 . ?
C4 C9 1.368(5) . ?
C4 C5 1.380(5) . ?
C5 N1 1.403(5) . ?
C5 C6 1.412(5) . ?
C6 C7 1.358(5) . ?
C6 N2 1.405(5) . ?
C7 C8 1.399(5) . ?
C7 C12 1.407(5) . ?
C8 C9 1.444(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.370(5) . ?
C10 N2 1.455(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.354(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 O8 1.475(4) . ?
C13 C14 1.502(5) . ?
C13 C21 1.525(6) . ?
C13 C28 1.543(6) . ?
C14 C15 1.365(5) . ?
C14 C19 1.444(5) . ?
C15 C16 1.443(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.366(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.349(6) . ?
C17 C20 1.481(5) . ?
C18 C19 1.365(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O2 1.271(4) . ?
C20 O3 1.306(5) . ?
C21 C26 1.397(6) . ?
C21 C22 1.436(6) . ?
C22 C23 1.330(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.412(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.342(5) . ?
C24 C27 1.462(6) . ?
C25 C26 1.398(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O4 1.258(5) . ?
C27 O5 1.258(5) . ?
C28 C33 1.363(5) . ?
C28 C29 1.435(6) . ?
C29 C30 1.440(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.393(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.411(5) . ?
C31 C34 1.519(5) . ?
C32 C33 1.432(5) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 O6 1.181(5) . ?
C34 O7 1.235(5) . ?
C35 O9 1.289(11) . ?
C35 N3 1.316(11) . ?
C35 H35 0.9300 . ?
C36 N3 1.531(11) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N3 1.583(11) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 O10 1.253(8) . ?
C38 N4 1.325(8) . ?
C38 H38 0.9300 . ?
C39 N4 1.552(8) . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 H39A 0.9600 . ?
C40 N4 1.397(8) . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 H40A 0.9600 . ?
N1 Zn1 2.198(3) . ?
N2 Zn1 2.129(3) . ?
O1 Zn2 1.992(3) . ?
O1 Zn1 2.082(2) . ?
O1 Zn1 2.117(3) 3 ?
O1 H1D 0.8614 . ?
O2 Zn1 2.119(3) . ?
O3 Zn2 2.040(2) . ?
O4 Zn1 2.160(3) 4_566 ?
O5 Zn2 1.958(3) 4_566 ?
O7 Zn2 1.932(3) 1_565 ?
O8 H8C 0.8499 . ?
Zn1 O1 2.117(3) 3 ?
Zn1 O4 2.160(3) 4_565 ?
Zn1 H1D 2.0925 . ?
Zn2 O7 1.932(3) 1_545 ?
Zn2 O5 1.958(3) 4_565 ?
Zn2 H1D 2.1343 . ?

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
C2 C1 N1 120.4(4) . . ?
C2 C1 H1 119.8 . . ?
N1 C1 H1 119.8 . . ?
C1 C2 C3 121.1(4) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C9 C4 C5 121.9(4) . . ?
C9 C4 C3 117.9(4) . . ?
C5 C4 C3 120.3(4) . . ?
C4 C5 N1 120.7(4) . . ?
C4 C5 C6 119.8(4) . . ?
N1 C5 C6 119.4(4) . . ?
C7 C6 N2 123.2(4) . . ?
C7 C6 C5 119.1(4) . . ?
N2 C6 C5 117.6(4) . . ?
C6 C7 C8 122.3(4) . . ?
C6 C7 C12 116.4(4) . . ?
C8 C7 C12 121.2(3) . . ?
C7 C8 C9 117.9(4) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
C4 C9 C8 118.9(4) . . ?
C4 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C11 C10 N2 117.7(3) . . ?
C11 C10 H10 121.2 . . ?
N2 C10 H10 121.2 . . ?
C12 C11 C10 121.4(4) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 123.2(4) . . ?
C11 C12 H12 118.4 . . ?
C7 C12 H12 118.4 . . ?
O8 C13 C14 109.8(3) . . ?
O8 C13 C21 107.4(3) . . ?
C14 C13 C21 111.5(3) . . ?
O8 C13 C28 105.1(3) . . ?
C14 C13 C28 112.7(3) . . ?
C21 C13 C28 110.1(3) . . ?
C15 C14 C19 119.2(4) . . ?
C15 C14 C13 118.9(4) . . ?
C19 C14 C13 121.9(4) . . ?
C14 C15 C16 119.2(4) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 119.6(4) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 C20 120.2(4) . . ?
C16 C17 C20 119.0(4) . . ?
C17 C18 C19 122.2(4) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C18 C19 C14 118.9(4) . . ?
C18 C19 H19 120.6 . . ?
C14 C19 H19 120.6 . . ?
O2 C20 O3 127.4(4) . . ?
O2 C20 C17 114.3(4) . . ?
O3 C20 C17 118.3(4) . . ?
C26 C21 C22 114.6(4) . . ?
C26 C21 C13 122.0(4) . . ?
C22 C21 C13 123.3(4) . . ?
C23 C22 C21 124.6(4) . . ?
C23 C22 H22 117.7 . . ?
C21 C22 H22 117.7 . . ?
C22 C23 C24 118.9(4) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 C27 119.5(4) . . ?
C23 C24 C27 121.4(4) . . ?
C24 C25 C26 122.3(4) . . ?
C24 C25 H25 118.8 . . ?
C26 C25 H25 118.8 . . ?
C21 C26 C25 120.6(4) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
O4 C27 O5 123.6(4) . . ?
O4 C27 C24 116.4(4) . . ?
O5 C27 C24 119.9(4) . . ?
C33 C28 C29 121.0(4) . . ?
C33 C28 C13 118.5(4) . . ?
C29 C28 C13 120.5(4) . . ?
C28 C29 C30 117.1(4) . . ?
C28 C29 H29 121.4 . . ?
C30 C29 H29 121.4 . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 122.9(4) . . ?
C30 C31 C34 116.8(4) . . ?
C32 C31 C34 120.3(4) . . ?
C31 C32 C33 115.9(4) . . ?
C31 C32 H32 122.1 . . ?
C33 C32 H32 122.1 . . ?
C28 C33 C32 123.0(4) . . ?
C28 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
O6 C34 O7 121.1(4) . . ?
O6 C34 C31 121.9(4) . . ?
O7 C34 C31 116.9(4) . . ?
O9 C35 N3 118.5(10) . . ?
O9 C35 H35 120.7 . . ?
N3 C35 H35 120.7 . . ?
N3 C36 H36A 109.5 . . ?
N3 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N3 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O10 C38 N4 125.5(6) . . ?
O10 C38 H38 117.2 . . ?
N4 C38 H38 117.2 . . ?
N4 C39 H39B 109.5 . . ?
N4 C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C39 H39A 109.5 . . ?
H39B C39 H39A 109.5 . . ?
H39C C39 H39A 109.5 . . ?
N4 C40 H40B 109.5 . . ?
N4 C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 C40 H40A 109.5 . . ?
H40B C40 H40A 109.5 . . ?
H40C C40 H40A 109.5 . . ?
C5 N1 C1 117.9(3) . . ?
C5 N1 Zn1 109.8(3) . . ?
C1 N1 Zn1 131.5(3) . . ?
C6 N2 C10 118.0(3) . . ?
C6 N2 Zn1 113.0(2) . . ?
C10 N2 Zn1 128.6(2) . . ?
C35 N3 C36 126.3(9) . . ?
C35 N3 C37 115.9(9) . . ?
C36 N3 C37 117.7(6) . . ?
C38 N4 C40 122.4(6) . . ?
C38 N4 C39 117.7(5) . . ?
C40 N4 C39 119.9(5) . . ?
Zn2 O1 Zn1 103.16(11) . . ?
Zn2 O1 Zn1 127.15(14) . 3 ?
Zn1 O1 Zn1 97.79(10) . 3 ?
Zn2 O1 H1D 87.4 . . ?
Zn1 O1 H1D 78.8 . . ?
Zn1 O1 H1D 144.6 3 . ?
C20 O2 Zn1 136.1(3) . . ?
C20 O3 Zn2 114.2(2) . . ?
C27 O4 Zn1 137.7(3) . 4_566 ?
C27 O5 Zn2 125.1(3) . 4_566 ?
C34 O7 Zn2 111.5(3) . 1_565 ?
C13 O8 H8C 113.9 . . ?
O1 Zn1 O1 82.21(10) . 3 ?
O1 Zn1 O2 86.10(10) . . ?
O1 Zn1 O2 166.22(10) 3 . ?
O1 Zn1 N2 178.14(12) . . ?
O1 Zn1 N2 96.65(11) 3 . ?
O2 Zn1 N2 94.83(11) . . ?
O1 Zn1 O4 93.15(10) . 4_565 ?
O1 Zn1 O4 84.18(10) 3 4_565 ?
O2 Zn1 O4 103.80(10) . 4_565 ?
N2 Zn1 O4 88.20(11) . 4_565 ?
O1 Zn1 N1 99.75(12) . . ?
O1 Zn1 N1 100.51(12) 3 . ?
O2 Zn1 N1 74.26(11) . . ?
N2 Zn1 N1 78.98(12) . . ?
O4 Zn1 N1 166.74(11) 4_565 . ?
O1 Zn1 H1D 23.8 . . ?
O1 Zn1 H1D 101.6 3 . ?
O2 Zn1 H1D 65.4 . . ?
N2 Zn1 H1D 156.2 . . ?
O4 Zn1 H1D 108.7 4_565 . ?
N1 Zn1 H1D 82.7 . . ?
O7 Zn2 O5 106.58(12) 1_545 4_565 ?
O7 Zn2 O1 110.65(12) 1_545 . ?
O5 Zn2 O1 110.66(11) 4_565 . ?
O7 Zn2 O3 122.95(12) 1_545 . ?
O5 Zn2 O3 89.97(11) 4_565 . ?
O1 Zn2 O3 113.38(10) . . ?
O7 Zn2 H1D 118.0 1_545 . ?
O5 Zn2 H1D 124.2 4_565 . ?
O1 Zn2 H1D 23.8 . . ?
O3 Zn2 H1D 92.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.1(5) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 C3 C4 C9 179.3(3) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?
C9 C4 C5 N1 -179.5(4) . . . . ?
C3 C4 C5 N1 0.1(6) . . . . ?
C9 C4 C5 C6 -0.3(6) . . . . ?
C3 C4 C5 C6 179.3(4) . . . . ?
C4 C5 C6 C7 1.6(7) . . . . ?
N1 C5 C6 C7 -179.2(4) . . . . ?
C4 C5 C6 N2 177.7(4) . . . . ?
N1 C5 C6 N2 -3.0(6) . . . . ?
N2 C6 C7 C8 -178.2(4) . . . . ?
C5 C6 C7 C8 -2.2(7) . . . . ?
N2 C6 C7 C12 3.2(6) . . . . ?
C5 C6 C7 C12 179.1(4) . . . . ?
C6 C7 C8 C9 1.5(6) . . . . ?
C12 C7 C8 C9 -179.9(3) . . . . ?
C5 C4 C9 C8 -0.4(6) . . . . ?
C3 C4 C9 C8 180.0(3) . . . . ?
C7 C8 C9 C4 -0.2(6) . . . . ?
N2 C10 C11 C12 -1.5(5) . . . . ?
C10 C11 C12 C7 1.3(6) . . . . ?
C6 C7 C12 C11 -2.0(6) . . . . ?
C8 C7 C12 C11 179.3(4) . . . . ?
O8 C13 C14 C15 35.3(5) . . . . ?
C21 C13 C14 C15 -83.6(5) . . . . ?
C28 C13 C14 C15 152.0(4) . . . . ?
O8 C13 C14 C19 -144.3(4) . . . . ?
C21 C13 C14 C19 96.9(5) . . . . ?
C28 C13 C14 C19 -27.5(6) . . . . ?
C19 C14 C15 C16 -3.5(7) . . . . ?
C13 C14 C15 C16 176.9(4) . . . . ?
C14 C15 C16 C17 1.8(7) . . . . ?
C15 C16 C17 C18 0.3(7) . . . . ?
C15 C16 C17 C20 -178.8(4) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?
C20 C17 C18 C19 178.5(4) . . . . ?
C17 C18 C19 C14 -1.1(7) . . . . ?
C15 C14 C19 C18 3.2(7) . . . . ?
C13 C14 C19 C18 -177.3(4) . . . . ?
C18 C17 C20 O2 -21.1(6) . . . . ?
C16 C17 C20 O2 158.0(4) . . . . ?
C18 C17 C20 O3 160.4(4) . . . . ?
C16 C17 C20 O3 -20.5(6) . . . . ?
O8 C13 C21 C26 25.3(5) . . . . ?
C14 C13 C21 C26 145.6(4) . . . . ?
C28 C13 C21 C26 -88.6(5) . . . . ?
O8 C13 C21 C22 -160.0(4) . . . . ?
C14 C13 C21 C22 -39.7(5) . . . . ?
C28 C13 C21 C22 86.1(5) . . . . ?
C26 C21 C22 C23 -1.4(7) . . . . ?
C13 C21 C22 C23 -176.4(4) . . . . ?
C21 C22 C23 C24 1.9(8) . . . . ?
C22 C23 C24 C25 -1.7(7) . . . . ?
C22 C23 C24 C27 175.5(4) . . . . ?
C23 C24 C25 C26 1.1(7) . . . . ?
C27 C24 C25 C26 -176.2(4) . . . . ?
C22 C21 C26 C25 0.7(6) . . . . ?
C13 C21 C26 C25 175.8(4) . . . . ?
C24 C25 C26 C21 -0.6(7) . . . . ?
C25 C24 C27 O4 -174.7(4) . . . . ?
C23 C24 C27 O4 8.2(7) . . . . ?
C25 C24 C27 O5 8.4(7) . . . . ?
C23 C24 C27 O5 -168.8(4) . . . . ?
O8 C13 C28 C33 55.0(5) . . . . ?
C14 C13 C28 C33 -64.5(5) . . . . ?
C21 C13 C28 C33 170.3(4) . . . . ?
O8 C13 C28 C29 -123.1(4) . . . . ?
C14 C13 C28 C29 117.4(4) . . . . ?
C21 C13 C28 C29 -7.8(5) . . . . ?
C33 C28 C29 C30 2.7(6) . . . . ?
C13 C28 C29 C30 -179.2(4) . . . . ?
C28 C29 C30 C31 0.1(6) . . . . ?
C29 C30 C31 C32 -2.0(6) . . . . ?
C29 C30 C31 C34 178.9(4) . . . . ?
C30 C31 C32 C33 1.1(6) . . . . ?
C34 C31 C32 C33 -179.8(4) . . . . ?
C29 C28 C33 C32 -3.8(7) . . . . ?
C13 C28 C33 C32 178.1(4) . . . . ?
C31 C32 C33 C28 1.8(6) . . . . ?
C30 C31 C34 O6 3.8(6) . . . . ?
C32 C31 C34 O6 -175.3(4) . . . . ?
C30 C31 C34 O7 -172.2(4) . . . . ?
C32 C31 C34 O7 8.6(6) . . . . ?
C4 C5 N1 C1 0.2(6) . . . . ?
C6 C5 N1 C1 -179.1(4) . . . . ?
C4 C5 N1 Zn1 -170.9(3) . . . . ?
C6 C5 N1 Zn1 9.9(5) . . . . ?
C2 C1 N1 C5 -0.2(5) . . . . ?
C2 C1 N1 Zn1 168.5(3) . . . . ?
C7 C6 N2 C10 -3.5(6) . . . . ?
C5 C6 N2 C10 -179.5(4) . . . . ?
C7 C6 N2 Zn1 170.0(3) . . . . ?
C5 C6 N2 Zn1 -6.0(5) . . . . ?
C11 C10 N2 C6 2.6(5) . . . . ?
C11 C10 N2 Zn1 -169.9(3) . . . . ?
O9 C35 N3 C36 1.7(14) . . . . ?
O9 C35 N3 C37 177.0(7) . . . . ?
O10 C38 N4 C40 177.9(6) . . . . ?
O10 C38 N4 C39 -1.1(9) . . . . ?
O3 C20 O2 Zn1 -18.6(6) . . . . ?
C17 C20 O2 Zn1 163.0(3) . . . . ?
O2 C20 O3 Zn2 -17.1(5) . . . . ?
C17 C20 O3 Zn2 161.2(3) . . . . ?
O5 C27 O4 Zn1 -8.3(7) . . . 4_566 ?
C24 C27 O4 Zn1 174.9(3) . . . 4_566 ?
O4 C27 O5 Zn2 -1.3(7) . . . 4_566 ?
C24 C27 O5 Zn2 175.5(3) . . . 4_566 ?
O6 C34 O7 Zn2 2.5(5) . . . 1_565 ?
C31 C34 O7 Zn2 178.6(3) . . . 1_565 ?
Zn2 O1 Zn1 O1 131.14(17) . . . 3 ?
Zn1 O1 Zn1 O1 0.0 3 . . 3 ?
Zn2 O1 Zn1 O2 -56.17(12) . . . . ?
Zn1 O1 Zn1 O2 172.68(12) 3 . . . ?
Zn2 O1 Zn1 O4 47.46(12) . . . 4_565 ?
Zn1 O1 Zn1 O4 -83.68(11) 3 . . 4_565 ?
Zn2 O1 Zn1 N1 -129.46(13) . . . . ?
Zn1 O1 Zn1 N1 99.40(13) 3 . . . ?
C20 O2 Zn1 O1 61.9(4) . . . . ?
C20 O2 Zn1 O1 93.9(6) . . . 3 ?
C20 O2 Zn1 N2 -119.7(4) . . . . ?
C20 O2 Zn1 O4 -30.4(4) . . . 4_565 ?
C20 O2 Zn1 N1 163.2(4) . . . . ?
C6 N2 Zn1 O1 107.9(3) . . . 3 ?
C10 N2 Zn1 O1 -79.4(3) . . . 3 ?
C6 N2 Zn1 O2 -64.5(3) . . . . ?
C10 N2 Zn1 O2 108.3(3) . . . . ?
C6 N2 Zn1 O4 -168.2(3) . . . 4_565 ?
C10 N2 Zn1 O4 4.5(3) . . . 4_565 ?
C6 N2 Zn1 N1 8.4(3) . . . . ?
C10 N2 Zn1 N1 -178.8(3) . . . . ?
C5 N1 Zn1 O1 171.8(3) . . . . ?
C1 N1 Zn1 O1 2.4(3) . . . . ?
C5 N1 Zn1 O1 -104.4(3) . . . 3 ?
C1 N1 Zn1 O1 86.2(3) . . . 3 ?
C5 N1 Zn1 O2 88.7(3) . . . . ?
C1 N1 Zn1 O2 -80.7(3) . . . . ?
C5 N1 Zn1 N2 -9.6(3) . . . . ?
C1 N1 Zn1 N2 -179.0(4) . . . . ?
C5 N1 Zn1 O4 5.3(7) . . . 4_565 ?
C1 N1 Zn1 O4 -164.1(4) . . . 4_565 ?
Zn1 O1 Zn2 O7 -169.40(12) . . . 1_545 ?
Zn1 O1 Zn2 O7 -58.81(19) 3 . . 1_545 ?
Zn1 O1 Zn2 O5 -51.49(14) . . . 4_565 ?
Zn1 O1 Zn2 O5 59.09(18) 3 . . 4_565 ?
Zn1 O1 Zn2 O3 47.85(14) . . . . ?
Zn1 O1 Zn2 O3 158.44(13) 3 . . . ?
C20 O3 Zn2 O7 -140.6(3) . . . 1_545 ?
C20 O3 Zn2 O5 109.5(3) . . . 4_565 ?
C20 O3 Zn2 O1 -3.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.094
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1444096'
_audit_update_record             
;
2015-12-23 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H27 N3 O9 Zn2'
_chemical_formula_sum            'C37 H27 N3 O9 Zn2'
_chemical_formula_weight         788.36

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'
Zn Zn 0.2839 1.4301 '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
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   14.3130(18)
_cell_length_b                   23.533(2)
_cell_length_c                   10.1409(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.919(2)
_cell_angle_gamma                90.00
_cell_volume                     3354.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    8607
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.35

_exptl_crystal_description       block
_exptl_crystal_colour            yellowish
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1608
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_type   multi-scan'
_exptl_absorpt_correction_T_min  0.6976
_exptl_absorpt_correction_T_max  0.7545
_exptl_absorpt_process_details   'SADABS; Bruker, 2004'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28350
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         27.00
_reflns_number_total             7282
_reflns_number_gt                5094
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2004)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2004'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  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)+(0.05P)²+0.88P] 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_number_reflns         7282
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_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
C1 C 0.1457(3) 0.52647(15) 1.1109(4) 0.0478(9) Uani 1 1 d . . .
H1 H 0.1819 0.4972 1.0849 0.057 Uiso 1 1 calc R . .
C2 C 0.0660(3) 0.51356(17) 1.1622(4) 0.0545(10) Uani 1 1 d . . .
H2 H 0.0479 0.4760 1.1704 0.065 Uiso 1 1 calc R . .
C3 C 0.0129(3) 0.55761(18) 1.2016(4) 0.0558(10) Uani 1 1 d . . .
H3 H -0.0406 0.5494 1.2377 0.067 Uiso 1 1 calc R . .
C4 C 0.0391(3) 0.61390(17) 1.1874(3) 0.0519(10) Uani 1 1 d . . .
H4 H 0.0030 0.6433 1.2131 0.062 Uiso 1 1 calc R . .
C5 C 0.1196(3) 0.62572(16) 1.1346(4) 0.0459(9) Uani 1 1 d . . .
C6 C 0.1516(3) 0.68247(15) 1.1049(3) 0.0459(9) Uani 1 1 d . . .
C7 C 0.1038(3) 0.73306(16) 1.1153(4) 0.0583(11) Uani 1 1 d . . .
H7 H 0.0482 0.7333 1.1500 0.070 Uiso 1 1 calc R . .
C8 C 0.1396(3) 0.78296(17) 1.0737(4) 0.0652(12) Uani 1 1 d . . .
H8 H 0.1074 0.8169 1.0800 0.078 Uiso 1 1 calc R . .
C9 C 0.2226(3) 0.78320(16) 1.0227(4) 0.0604(11) Uani 1 1 d . . .
H9 H 0.2464 0.8171 0.9954 0.072 Uiso 1 1 calc R . .
C10 C 0.2703(3) 0.73245(15) 1.0125(3) 0.0465(9) Uani 1 1 d . . .
C11 C 0.3525(3) 0.72503(15) 0.9545(4) 0.0481(9) Uani 1 1 d . . .
C12 C 0.3963(3) 0.76864(16) 0.8970(4) 0.0555(10) Uani 1 1 d . . .
H12 H 0.3739 0.8057 0.8985 0.067 Uiso 1 1 calc R . .
C13 C 0.4733(3) 0.75689(18) 0.8377(4) 0.0621(12) Uani 1 1 d . . .
H13 H 0.5029 0.7861 0.7992 0.075 Uiso 1 1 calc R . .
C14 C 0.5067(3) 0.70172(18) 0.8354(4) 0.0623(11) Uani 1 1 d . . .
H14 H 0.5583 0.6937 0.7949 0.075 Uiso 1 1 calc R . .
C15 C 0.4630(3) 0.65868(17) 0.8936(4) 0.0543(10) Uani 1 1 d . . .
H15 H 0.4859 0.6217 0.8931 0.065 Uiso 1 1 calc R . .
C16 C 0.7683(2) 0.65019(13) 0.5265(3) 0.0372(8) Uani 1 1 d . . .
C17 C 0.6921(2) 0.61423(13) 0.5768(3) 0.0350(7) Uani 1 1 d . . .
C18 C 0.7089(2) 0.59072(14) 0.7048(3) 0.0420(9) Uani 1 1 d . . .
H18 H 0.7677 0.5955 0.7609 0.050 Uiso 1 1 calc R . .
C19 C 0.6376(2) 0.56002(14) 0.7489(3) 0.0381(8) Uani 1 1 d . . .
H19 H 0.6492 0.5442 0.8345 0.046 Uiso 1 1 calc R . .
C20 C 0.5488(2) 0.55281(13) 0.6657(3) 0.0351(7) Uani 1 1 d . . .
C21 C 0.5334(2) 0.57697(14) 0.5381(3) 0.0366(8) Uani 1 1 d . . .
H21 H 0.4744 0.5729 0.4819 0.044 Uiso 1 1 calc R . .
C22 C 0.6042(2) 0.60688(14) 0.4938(3) 0.0390(8) Uani 1 1 d . . .
H22 H 0.5930 0.6222 0.4077 0.047 Uiso 1 1 calc R . .
C23 C 0.4722(2) 0.52064(13) 0.7163(3) 0.0357(8) Uani 1 1 d . . .
C24 C 0.7585(2) 0.71478(14) 0.5513(3) 0.0373(8) Uani 1 1 d . . .
C25 C 0.6978(3) 0.73642(14) 0.6305(3) 0.0460(9) Uani 1 1 d . . .
H25 H 0.6598 0.7119 0.6694 0.055 Uiso 1 1 calc R . .
C26 C 0.6935(3) 0.79439(14) 0.6521(4) 0.0482(9) Uani 1 1 d . . .
H26 H 0.6527 0.8085 0.7055 0.058 Uiso 1 1 calc R . .
C27 C 0.7501(2) 0.83194(14) 0.5940(3) 0.0372(8) Uani 1 1 d . . .
C28 C 0.8104(3) 0.80974(15) 0.5145(4) 0.0485(9) Uani 1 1 d . . .
H28 H 0.8485 0.8340 0.4753 0.058 Uiso 1 1 calc R . .
C29 C 0.8139(3) 0.75205(15) 0.4934(4) 0.0497(9) Uani 1 1 d . . .
H29 H 0.8543 0.7378 0.4393 0.060 Uiso 1 1 calc R . .
C30 C 0.7476(2) 0.89476(14) 0.6151(4) 0.0403(8) Uani 1 1 d . . .
C31 C 0.8699(2) 0.62994(14) 0.5840(3) 0.0346(7) Uani 1 1 d . . .
C32 C 0.9118(2) 0.58907(14) 0.5169(3) 0.0415(8) Uani 1 1 d . . .
H32 H 0.8782 0.5738 0.4373 0.050 Uiso 1 1 calc R . .
C33 C 1.0039(2) 0.57051(14) 0.5677(3) 0.0418(8) Uani 1 1 d . . .
H33 H 1.0316 0.5428 0.5222 0.050 Uiso 1 1 calc R . .
C34 C 1.0547(2) 0.59335(13) 0.6862(3) 0.0348(7) Uani 1 1 d . . .
C35 C 1.0125(2) 0.63443(13) 0.7540(3) 0.0343(7) Uani 1 1 d . . .
H35 H 1.0460 0.6496 0.8338 0.041 Uiso 1 1 calc R . .
C36 C 0.9207(2) 0.65288(15) 0.7030(3) 0.0413(8) Uani 1 1 d . . .
H36 H 0.8930 0.6806 0.7484 0.050 Uiso 1 1 calc R . .
C37 C 1.1548(2) 0.57439(14) 0.7437(3) 0.0366(8) Uani 1 1 d . . .
N1 N 0.17311(19) 0.58197(12) 1.0973(3) 0.0403(7) Uani 1 1 d . . .
N2 N 0.2341(2) 0.68234(12) 1.0539(3) 0.0450(7) Uani 1 1 d . . .
N3 N 0.3860(2) 0.67006(11) 0.9522(3) 0.0428(7) Uani 1 1 d . . .
O1 O 0.35090(15) 0.53557(9) 0.9677(2) 0.0353(5) Uani 1 1 d . . .
H1A H 0.4001 0.5195 1.0295 0.042 Uiso 1 1 calc R . .
O2 O 0.38518(15) 0.53135(9) 0.6682(2) 0.0373(5) Uani 1 1 d . . .
O3 O 0.49514(15) 0.48470(9) 0.8087(2) 0.0403(6) Uani 1 1 d . . .
O4 O 0.69869(17) 0.91295(10) 0.7005(2) 0.0483(6) Uani 1 1 d . . .
O5 O 0.79347(17) 0.92576(10) 0.5525(2) 0.0484(6) Uani 1 1 d . . .
O6 O 1.18001(16) 0.52523(10) 0.7087(2) 0.0463(6) Uani 1 1 d . . .
O7 O 1.20597(15) 0.60819(9) 0.8192(2) 0.0399(5) Uani 1 1 d . . .
O8 O 0.7596(2) 0.65182(13) 0.3818(3) 0.0727(9) Uani 1 1 d . . .
H8X H 0.7439 0.6191 0.3493 0.087 Uiso 1 1 d R . .
O1W O 0.37764(17) 0.60374(10) 1.2077(2) 0.0502(6) Uani 1 1 d . . .
H1X H 0.4183 0.5773 1.2268 0.060 Uiso 1 1 d R . .
H1Y H 0.3325 0.5947 1.2473 0.060 Uiso 1 1 d R . .
Zn1 Zn 0.29677(3) 0.605476(16) 1.01440(4) 0.03514(12) Uani 1 1 d . . .
Zn2 Zn 0.30913(3) 0.496538(16) 0.79942(4) 0.03690(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
C1 C2 1.375(5) . ?
C1 N1 1.378(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9300 . ?
C5 N1 1.378(4) . ?
C5 C6 1.462(5) . ?
C6 N2 1.376(4) . ?
C6 C7 1.387(5) . ?
C7 C8 1.378(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.389(5) . ?
C9 H9 0.9300 . ?
C10 N2 1.385(4) . ?
C10 C11 1.422(5) . ?
C11 N3 1.382(4) . ?
C11 C12 1.388(5) . ?
C12 C13 1.380(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.380(5) . ?
C14 H14 0.9300 . ?
C15 N3 1.375(4) . ?
C15 H15 0.9300 . ?
C16 O8 1.449(4) . ?
C16 C31 1.537(4) . ?
C16 C17 1.542(4) . ?
C16 C24 1.551(4) . ?
C17 C22 1.384(4) . ?
C17 C18 1.389(4) . ?
C18 C19 1.391(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(4) . ?
C20 C23 1.500(4) . ?
C21 C22 1.378(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 O3 1.259(4) . ?
C23 O2 1.274(4) . ?
C24 C29 1.386(5) . ?
C24 C25 1.387(5) . ?
C25 C26 1.385(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.402(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(4) . ?
C27 C30 1.495(4) . ?
C28 C29 1.377(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 O5 1.235(4) . ?
C30 O4 1.286(4) . ?
C31 C32 1.379(4) . ?
C31 C36 1.394(4) . ?
C32 C33 1.392(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.390(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.389(4) . ?
C34 C37 1.508(4) . ?
C35 C36 1.387(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 O7 1.243(4) . ?
C37 O6 1.282(4) . ?
N1 Zn1 2.170(3) . ?
N2 Zn1 2.091(3) . ?
N3 Zn1 2.155(3) . ?
O1 Zn1 1.916(2) . ?
O1 Zn2 1.930(2) . ?
O1 H1A 0.9300 . ?
O2 Zn2 2.043(2) . ?
O4 Zn2 1.970(2) 2_656 ?
O6 Zn2 2.018(2) 1_655 ?
O7 Zn1 2.153(2) 1_655 ?
O8 H8X 0.8502 . ?
O1W Zn1 2.079(2) . ?
O1W H1X 0.8499 . ?
O1W H1Y 0.8496 . ?
Zn1 O7 2.153(2) 1_455 ?
Zn2 O4 1.970(2) 2_646 ?
Zn2 O6 2.018(2) 1_455 ?

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
C2 C1 N1 121.3(4) . . ?
C2 C1 H1 119.4 . . ?
N1 C1 H1 119.4 . . ?
C1 C2 C3 118.8(4) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 120.1(3) . . ?
N1 C5 C6 114.4(3) . . ?
C4 C5 C6 125.4(3) . . ?
N2 C6 C7 120.1(4) . . ?
N2 C6 C5 113.6(3) . . ?
C7 C6 C5 126.2(4) . . ?
C8 C7 C6 119.4(4) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 120.8(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C10 119.5(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 119.5(3) . . ?
N2 C10 C11 114.0(3) . . ?
C9 C10 C11 126.3(4) . . ?
N3 C11 C12 120.0(3) . . ?
N3 C11 C10 116.0(3) . . ?
C12 C11 C10 123.9(3) . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.1(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 119.7(4) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N3 C15 C14 120.5(4) . . ?
N3 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
O8 C16 C31 106.6(3) . . ?
O8 C16 C17 114.8(3) . . ?
C31 C16 C17 112.5(3) . . ?
O8 C16 C24 98.3(3) . . ?
C31 C16 C24 110.5(3) . . ?
C17 C16 C24 113.1(3) . . ?
C22 C17 C18 119.6(3) . . ?
C22 C17 C16 119.0(3) . . ?
C18 C17 C16 121.3(3) . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 118.5(3) . . ?
C21 C20 C23 121.8(3) . . ?
C19 C20 C23 119.6(3) . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C17 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
O3 C23 O2 121.1(3) . . ?
O3 C23 C20 119.3(3) . . ?
O2 C23 C20 119.6(3) . . ?
C29 C24 C25 119.0(3) . . ?
C29 C24 C16 118.3(3) . . ?
C25 C24 C16 122.7(3) . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C28 C27 C26 118.6(3) . . ?
C28 C27 C30 119.3(3) . . ?
C26 C27 C30 122.1(3) . . ?
C29 C28 C27 120.4(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C29 C24 121.1(3) . . ?
C28 C29 H29 119.4 . . ?
C24 C29 H29 119.4 . . ?
O5 C30 O4 124.1(3) . . ?
O5 C30 C27 118.7(3) . . ?
O4 C30 C27 117.2(3) . . ?
C32 C31 C36 119.5(3) . . ?
C32 C31 C16 119.8(3) . . ?
C36 C31 C16 120.6(3) . . ?
C31 C32 C33 120.4(3) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 119.5(3) . . ?
C35 C34 C37 119.0(3) . . ?
C33 C34 C37 121.5(3) . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
O7 C37 O6 125.8(3) . . ?
O7 C37 C34 117.1(3) . . ?
O6 C37 C34 117.2(3) . . ?
C1 N1 C5 119.8(3) . . ?
C1 N1 Zn1 123.3(2) . . ?
C5 N1 Zn1 116.9(2) . . ?
C6 N2 C10 120.6(3) . . ?
C6 N2 Zn1 120.2(2) . . ?
C10 N2 Zn1 118.7(2) . . ?
C15 N3 C11 120.0(3) . . ?
C15 N3 Zn1 123.9(2) . . ?
C11 N3 Zn1 115.4(2) . . ?
Zn1 O1 Zn2 123.73(11) . . ?
Zn1 O1 H1A 118.1 . . ?
Zn2 O1 H1A 118.1 . . ?
C23 O2 Zn2 105.91(19) . . ?
C30 O4 Zn2 111.8(2) . 2_656 ?
C37 O6 Zn2 117.2(2) . 1_655 ?
C37 O7 Zn1 136.9(2) . 1_655 ?
C16 O8 H8X 109.5 . . ?
Zn1 O1W H1X 117.7 . . ?
Zn1 O1W H1Y 96.5 . . ?
H1X O1W H1Y 105.0 . . ?
O1 Zn1 O1W 92.14(9) . . ?
O1 Zn1 N2 176.72(10) . . ?
O1W Zn1 N2 91.09(10) . . ?
O1 Zn1 O7 90.00(8) . 1_455 ?
O1W Zn1 O7 176.72(9) . 1_455 ?
N2 Zn1 O7 86.79(10) . 1_455 ?
O1 Zn1 N3 104.09(10) . . ?
O1W Zn1 N3 92.00(10) . . ?
N2 Zn1 N3 75.25(11) . . ?
O7 Zn1 N3 89.89(10) 1_455 . ?
O1 Zn1 N1 105.95(10) . . ?
O1W Zn1 N1 88.79(10) . . ?
N2 Zn1 N1 74.65(11) . . ?
O7 Zn1 N1 88.23(10) 1_455 . ?
N3 Zn1 N1 149.90(11) . . ?
O1 Zn2 O4 118.88(9) . 2_646 ?
O1 Zn2 O6 110.32(9) . 1_455 ?
O4 Zn2 O6 106.69(10) 2_646 1_455 ?
O1 Zn2 O2 105.71(9) . . ?
O4 Zn2 O2 115.96(9) 2_646 . ?
O6 Zn2 O2 97.11(9) 1_455 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -0.4(6) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C3 C4 C5 N1 -0.4(5) . . . . ?
C3 C4 C5 C6 175.3(3) . . . . ?
N1 C5 C6 N2 -4.5(4) . . . . ?
C4 C5 C6 N2 179.6(3) . . . . ?
N1 C5 C6 C7 170.9(3) . . . . ?
C4 C5 C6 C7 -5.0(6) . . . . ?
N2 C6 C7 C8 0.2(6) . . . . ?
C5 C6 C7 C8 -174.9(4) . . . . ?
C6 C7 C8 C9 -0.4(6) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C8 C9 C10 N2 -0.2(6) . . . . ?
C8 C9 C10 C11 175.6(4) . . . . ?
N2 C10 C11 N3 -2.3(5) . . . . ?
C9 C10 C11 N3 -178.2(3) . . . . ?
N2 C10 C11 C12 174.9(3) . . . . ?
C9 C10 C11 C12 -1.0(6) . . . . ?
N3 C11 C12 C13 0.0(6) . . . . ?
C10 C11 C12 C13 -177.1(4) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C12 C13 C14 C15 -0.5(6) . . . . ?
C13 C14 C15 N3 0.8(6) . . . . ?
O8 C16 C17 C22 -26.7(4) . . . . ?
C31 C16 C17 C22 -148.9(3) . . . . ?
C24 C16 C17 C22 85.0(4) . . . . ?
O8 C16 C17 C18 155.3(3) . . . . ?
C31 C16 C17 C18 33.2(4) . . . . ?
C24 C16 C17 C18 -92.9(4) . . . . ?
C22 C17 C18 C19 0.0(5) . . . . ?
C16 C17 C18 C19 177.9(3) . . . . ?
C17 C18 C19 C20 -0.3(5) . . . . ?
C18 C19 C20 C21 0.0(5) . . . . ?
C18 C19 C20 C23 -178.7(3) . . . . ?
C19 C20 C21 C22 0.7(5) . . . . ?
C23 C20 C21 C22 179.3(3) . . . . ?
C20 C21 C22 C17 -1.0(5) . . . . ?
C18 C17 C22 C21 0.7(5) . . . . ?
C16 C17 C22 C21 -177.3(3) . . . . ?
C21 C20 C23 O3 156.8(3) . . . . ?
C19 C20 C23 O3 -24.5(5) . . . . ?
C21 C20 C23 O2 -25.3(5) . . . . ?
C19 C20 C23 O2 153.3(3) . . . . ?
O8 C16 C24 C29 -49.3(4) . . . . ?
C31 C16 C24 C29 62.1(4) . . . . ?
C17 C16 C24 C29 -170.8(3) . . . . ?
O8 C16 C24 C25 131.8(3) . . . . ?
C31 C16 C24 C25 -116.8(4) . . . . ?
C17 C16 C24 C25 10.3(4) . . . . ?
C29 C24 C25 C26 -0.5(5) . . . . ?
C16 C24 C25 C26 178.4(3) . . . . ?
C24 C25 C26 C27 0.2(6) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C25 C26 C27 C30 -179.9(3) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C30 C27 C28 C29 -180.0(3) . . . . ?
C27 C28 C29 C24 -0.5(6) . . . . ?
C25 C24 C29 C28 0.7(5) . . . . ?
C16 C24 C29 C28 -178.3(3) . . . . ?
C28 C27 C30 O5 5.9(5) . . . . ?
C26 C27 C30 O5 -174.2(3) . . . . ?
C28 C27 C30 O4 -172.8(3) . . . . ?
C26 C27 C30 O4 7.1(5) . . . . ?
O8 C16 C31 C32 -37.3(4) . . . . ?
C17 C16 C31 C32 89.4(4) . . . . ?
C24 C16 C31 C32 -143.1(3) . . . . ?
O8 C16 C31 C36 142.1(3) . . . . ?
C17 C16 C31 C36 -91.2(4) . . . . ?
C24 C16 C31 C36 36.3(4) . . . . ?
C36 C31 C32 C33 0.3(5) . . . . ?
C16 C31 C32 C33 179.7(3) . . . . ?
C31 C32 C33 C34 -0.4(5) . . . . ?
C32 C33 C34 C35 0.5(5) . . . . ?
C32 C33 C34 C37 -179.8(3) . . . . ?
C33 C34 C35 C36 -0.6(5) . . . . ?
C37 C34 C35 C36 179.7(3) . . . . ?
C34 C35 C36 C31 0.5(5) . . . . ?
C32 C31 C36 C35 -0.4(5) . . . . ?
C16 C31 C36 C35 -179.8(3) . . . . ?
C35 C34 C37 O7 -24.2(4) . . . . ?
C33 C34 C37 O7 156.1(3) . . . . ?
C35 C34 C37 O6 156.9(3) . . . . ?
C33 C34 C37 O6 -22.8(5) . . . . ?
C2 C1 N1 C5 -0.5(5) . . . . ?
C2 C1 N1 Zn1 -179.0(3) . . . . ?
C4 C5 N1 C1 0.9(5) . . . . ?
C6 C5 N1 C1 -175.2(3) . . . . ?
C4 C5 N1 Zn1 179.5(3) . . . . ?
C6 C5 N1 Zn1 3.4(4) . . . . ?
C7 C6 N2 C10 0.1(5) . . . . ?
C5 C6 N2 C10 175.8(3) . . . . ?
C7 C6 N2 Zn1 -172.0(3) . . . . ?
C5 C6 N2 Zn1 3.7(4) . . . . ?
C9 C10 N2 C6 -0.1(5) . . . . ?
C11 C10 N2 C6 -176.3(3) . . . . ?
C9 C10 N2 Zn1 172.1(3) . . . . ?
C11 C10 N2 Zn1 -4.2(4) . . . . ?
C14 C15 N3 C11 -0.7(5) . . . . ?
C14 C15 N3 Zn1 168.7(3) . . . . ?
C12 C11 N3 C15 0.3(5) . . . . ?
C10 C11 N3 C15 177.6(3) . . . . ?
C12 C11 N3 Zn1 -170.0(3) . . . . ?
C10 C11 N3 Zn1 7.3(4) . . . . ?
O3 C23 O2 Zn2 13.9(4) . . . . ?
C20 C23 O2 Zn2 -163.9(2) . . . . ?
O5 C30 O4 Zn2 8.0(4) . . . 2_656 ?
C27 C30 O4 Zn2 -173.4(2) . . . 2_656 ?
O7 C37 O6 Zn2 7.1(4) . . . 1_655 ?
C34 C37 O6 Zn2 -174.1(2) . . . 1_655 ?
O6 C37 O7 Zn1 -50.6(5) . . . 1_655 ?
C34 C37 O7 Zn1 130.6(3) . . . 1_655 ?
Zn2 O1 Zn1 O1W 174.32(13) . . . . ?
Zn2 O1 Zn1 O7 -3.20(13) . . . 1_455 ?
Zn2 O1 Zn1 N3 -93.08(14) . . . . ?
Zn2 O1 Zn1 N1 84.96(14) . . . . ?
C6 N2 Zn1 O1W -90.0(3) . . . . ?
C10 N2 Zn1 O1W 97.9(3) . . . . ?
C6 N2 Zn1 O7 87.5(3) . . . 1_455 ?
C10 N2 Zn1 O7 -84.6(3) . . . 1_455 ?
C6 N2 Zn1 N3 178.2(3) . . . . ?
C10 N2 Zn1 N3 6.1(2) . . . . ?
C6 N2 Zn1 N1 -1.5(2) . . . . ?
C10 N2 Zn1 N1 -173.7(3) . . . . ?
C15 N3 Zn1 O1 -0.3(3) . . . . ?
C11 N3 Zn1 O1 169.6(2) . . . . ?
C15 N3 Zn1 O1W 92.5(3) . . . . ?
C11 N3 Zn1 O1W -97.7(2) . . . . ?
C15 N3 Zn1 N2 -176.9(3) . . . . ?
C11 N3 Zn1 N2 -7.1(2) . . . . ?
C15 N3 Zn1 O7 -90.2(3) . . . 1_455 ?
C11 N3 Zn1 O7 79.6(2) . . . 1_455 ?
C15 N3 Zn1 N1 -176.5(3) . . . . ?
C11 N3 Zn1 N1 -6.7(4) . . . . ?
C1 N1 Zn1 O1 0.7(3) . . . . ?
C5 N1 Zn1 O1 -177.8(2) . . . . ?
C1 N1 Zn1 O1W -91.1(3) . . . . ?
C5 N1 Zn1 O1W 90.3(2) . . . . ?
C1 N1 Zn1 N2 177.4(3) . . . . ?
C5 N1 Zn1 N2 -1.1(2) . . . . ?
C1 N1 Zn1 O7 90.2(3) . . . 1_455 ?
C5 N1 Zn1 O7 -88.3(2) . . . 1_455 ?
C1 N1 Zn1 N3 177.0(2) . . . . ?
C5 N1 Zn1 N3 -1.6(4) . . . . ?
Zn1 O1 Zn2 O4 -140.68(12) . . . 2_646 ?
Zn1 O1 Zn2 O6 -17.05(16) . . . 1_455 ?
Zn1 O1 Zn2 O2 86.91(14) . . . . ?
C23 O2 Zn2 O1 61.9(2) . . . . ?
C23 O2 Zn2 O4 -72.1(2) . . . 2_646 ?
C23 O2 Zn2 O6 175.4(2) . . . 1_455 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.069
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1444097'
_audit_update_record             
;
2015-12-23 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H36 N2 O14 Zn3, 2(H O0.50), 2(H O0.50)'
_chemical_formula_sum            'C56 H40 N2 O16 Zn3'
_chemical_formula_weight         1193.01

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.405(3)
_cell_length_b                   13.541(3)
_cell_length_c                   14.045(2)
_cell_angle_alpha                116.75(2)
_cell_angle_beta                 90.123(10)
_cell_angle_gamma                106.568(18)
_cell_volume                     1513.0(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    1706
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      20.43

_exptl_crystal_description       block
_exptl_crystal_colour            yellowish
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7382
_exptl_absorpt_correction_T_max  0.7891
_exptl_absorpt_process_details   'SADABS; Bruker, 2004'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12950
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.64
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6422
_reflns_number_gt                4265
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2004)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2004'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  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. 
;

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 178 10 ' '
2 0.345 0.495 0.469 19 1 ' '
3 0.473 0.312 0.370 12 1 ' '
4 0.540 0.691 0.634 11 1 ' '
5 0.670 0.506 0.534 17 1 ' '

_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)+(0.05P)²+1.22P] 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_number_reflns         6422
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1186
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
C1 C 0.9400(5) 0.2828(4) 0.5799(4) 0.0564(11) Uani 1 1 d . . .
C2 C 0.8771(5) 0.2118(4) 0.4619(4) 0.0547(11) Uani 1 1 d . . .
C3 C 0.9504(5) 0.1396(4) 0.3914(4) 0.0573(11) Uani 1 1 d . . .
H3 H 1.0377 0.1345 0.4172 0.069 Uiso 1 1 calc R . .
C4 C 0.8924(5) 0.0743(4) 0.2811(3) 0.0538(10) Uani 1 1 d . . .
H4 H 0.9403 0.0248 0.2340 0.065 Uiso 1 1 calc R . .
C5 C 0.7634(5) 0.0836(4) 0.2422(3) 0.0507(10) Uani 1 1 d . . .
C6 C 0.6906(5) 0.1554(4) 0.3138(4) 0.0559(11) Uani 1 1 d . . .
H6 H 0.6027 0.1604 0.2888 0.067 Uiso 1 1 calc R . .
C7 C 0.7481(5) 0.2186(4) 0.4211(3) 0.0548(11) Uani 1 1 d . . .
H7 H 0.6993 0.2675 0.4679 0.066 Uiso 1 1 calc R . .
C8 C 0.7034(5) 0.0159(4) 0.1255(4) 0.0530(10) Uani 1 1 d . . .
C9 C 0.8942(5) 0.2146(4) 0.6460(4) 0.0533(10) Uani 1 1 d . . .
C10 C 0.7614(5) 0.1242(4) 0.6147(4) 0.0624(12) Uani 1 1 d . . .
H10 H 0.6955 0.1054 0.5551 0.075 Uiso 1 1 calc R . .
C11 C 0.7246(5) 0.0606(4) 0.6712(4) 0.0614(12) Uani 1 1 d . . .
H11 H 0.6329 0.0015 0.6509 0.074 Uiso 1 1 calc R . .
C12 C 0.8248(5) 0.0853(4) 0.7580(4) 0.0541(11) Uani 1 1 d . . .
C13 C 0.9603(5) 0.1767(4) 0.7878(4) 0.0588(11) Uani 1 1 d . . .
H13 H 1.0286 0.1944 0.8457 0.071 Uiso 1 1 calc R . .
C14 C 0.9939(5) 0.2407(4) 0.7331(4) 0.0574(11) Uani 1 1 d . . .
H14 H 1.0838 0.3016 0.7545 0.069 Uiso 1 1 calc R . .
C15 C 0.7890(5) 0.0240(4) 0.8244(4) 0.0572(11) Uani 1 1 d . . .
C16 C 0.9061(5) 0.3976(4) 0.6500(4) 0.0564(11) Uani 1 1 d . . .
C17 C 0.7892(5) 0.4080(4) 0.7083(4) 0.0564(11) Uani 1 1 d . . .
H17 H 0.7291 0.3436 0.7137 0.068 Uiso 1 1 calc R . .
C18 C 0.7599(5) 0.5106(3) 0.7580(3) 0.0548(11) Uani 1 1 d . . .
H18 H 0.6789 0.5152 0.7958 0.066 Uiso 1 1 calc R . .
C19 C 0.8491(5) 0.6085(4) 0.7532(4) 0.0560(11) Uani 1 1 d . . .
C20 C 0.9637(5) 0.5994(4) 0.6948(4) 0.0564(11) Uani 1 1 d . . .
H20 H 1.0234 0.6648 0.6908 0.068 Uiso 1 1 calc R . .
C21 C 0.9946(5) 0.4941(4) 0.6405(3) 0.0589(11) Uani 1 1 d . . .
H21 H 1.0718 0.4884 0.5991 0.071 Uiso 1 1 calc R . .
C22 C 0.8239(5) 0.7228(4) 0.8225(4) 0.0540(11) Uani 1 1 d . . .
C45 C 0.2571(5) -0.2699(4) -0.0855(4) 0.0650(13) Uani 1 1 d . . .
H45 H 0.2297 -0.2263 -0.1134 0.078 Uiso 1 1 calc R . .
C46 C 0.1462(5) -0.3472(4) -0.0656(4) 0.0594(11) Uani 1 1 d . . .
H46 H 0.0456 -0.3565 -0.0809 0.071 Uiso 1 1 calc R . .
C47 C 0.1877(5) -0.4105(4) -0.0225(4) 0.0592(12) Uani 1 1 d . . .
C48 C 0.3391(5) -0.3943(4) 0.0004(4) 0.0732(15) Uani 1 1 d . . .
H48 H 0.3671 -0.4362 0.0301 0.088 Uiso 1 1 calc R . .
C49 C 0.4470(5) -0.3176(4) -0.0203(4) 0.0687(13) Uani 1 1 d . . .
H49 H 0.5478 -0.3071 -0.0040 0.082 Uiso 1 1 calc R . .
C50 C 0.0724(4) -0.4980(4) -0.0003(4) 0.0617(12) Uani 1 1 d . . .
H50 H 0.1023 -0.5507 0.0135 0.074 Uiso 1 1 calc R . .
N1 N 0.4064(4) -0.2553(3) -0.0654(3) 0.0541(9) Uani 1 1 d . . .
O1 O 0.7861(3) -0.0441(2) 0.0719(2) 0.0520(7) Uani 1 1 d . . .
O2 O 0.5865(3) 0.0259(2) 0.0960(2) 0.0543(7) Uani 1 1 d . . .
O3 O 0.6666(3) -0.0576(3) 0.7965(3) 0.0676(9) Uani 1 1 d . . .
O4 O 0.8766(4) 0.0549(3) 0.9054(3) 0.0663(8) Uani 1 1 d . . .
O5 O 0.9426(3) 0.8092(3) 0.8623(2) 0.0618(8) Uani 1 1 d . . .
O6 O 0.6920(3) 0.7277(2) 0.8353(2) 0.0621(8) Uani 1 1 d . . .
O7 O 1.0999(4) 0.3159(3) 0.5865(3) 0.0846(11) Uani 1 1 d . . .
H7A H 1.1496 0.3077 0.5344 0.102 Uiso 1 1 d R . .
O1W O 0.3906(8) 0.2745(6) 0.5425(6) 0.087(2) Uani 0.50 1 d P . .
H1X H 0.4073 0.3546 0.5492 0.104 Uiso 0.50 1 d PR . .
H1Y H 0.3285 0.2634 0.5834 0.104 Uiso 0.50 1 d PR . .
O2W O 0.4233(9) 0.5010(7) 0.6824(7) 0.099(2) Uani 0.50 1 d P . .
H2X H 0.3229 0.4846 0.6402 0.119 Uiso 0.50 1 d PR . .
H2Y H 0.4476 0.4498 0.6422 0.119 Uiso 0.50 1 d PR . .
Zn1 Zn 0.59862(4) -0.11914(3) -0.08442(3) 0.03593(13) Uani 1 1 d . . .
Zn2 Zn 1.0000 0.0000 0.0000 0.03488(16) Uani 1 2 d S . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O7 1.431(5) . ?
C1 C2 1.503(6) . ?
C1 C16 1.547(6) . ?
C1 C9 1.565(5) . ?
C2 C7 1.385(6) . ?
C2 C3 1.388(6) . ?
C3 C4 1.402(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(6) . ?
C5 C8 1.480(6) . ?
C6 C7 1.366(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O2 1.238(5) . ?
C8 O1 1.282(5) . ?
C9 C10 1.375(6) . ?
C9 C14 1.385(6) . ?
C10 C11 1.393(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.401(6) . ?
C12 C15 1.486(6) . ?
C13 C14 1.373(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O4 1.232(5) . ?
C15 O3 1.258(5) . ?
C16 C17 1.374(6) . ?
C16 C21 1.399(6) . ?
C17 C18 1.356(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.355(6) . ?
C19 C22 1.501(6) . ?
C20 C21 1.399(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O5 1.261(5) . ?
C22 O6 1.269(5) . ?
C45 N1 1.371(5) . ?
C45 C46 1.379(6) . ?
C45 H45 0.9300 . ?
C46 C47 1.382(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.392(6) . ?
C47 C50 1.510(5) . ?
C48 C49 1.366(6) . ?
C48 H48 0.9300 . ?
C49 N1 1.387(6) . ?
C49 H49 0.9300 . ?
C50 C50 1.347(8) 2_545 ?
C50 H50 0.9300 . ?
N1 Zn1 2.298(3) . ?
O1 Zn2 2.300(3) . ?
O1 Zn1 2.432(3) . ?
O2 Zn1 2.438(3) . ?
O2 Zn1 2.468(3) 2_655 ?
O3 Zn1 2.204(3) 1_556 ?
O4 Zn2 2.245(3) 1_556 ?
O5 Zn2 2.326(3) 1_566 ?
O6 Zn1 2.299(3) 1_566 ?
O7 H7A 0.8501 . ?
O1W H1X 1.0101 . ?
O1W H1Y 0.8499 . ?
O2W H2X 1.0255 . ?
O2W H2Y 0.7679 . ?
Zn1 O3 2.204(3) 1_554 ?
Zn1 O6 2.299(3) 1_544 ?
Zn1 O2 2.468(3) 2_655 ?
Zn2 O4 2.245(3) 2_756 ?
Zn2 O4 2.245(3) 1_554 ?
Zn2 O1 2.300(3) 2_755 ?
Zn2 O5 2.326(3) 2_766 ?
Zn2 O5 2.326(3) 1_544 ?

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
O7 C1 C2 106.4(4) . . ?
O7 C1 C16 105.4(4) . . ?
C2 C1 C16 120.5(4) . . ?
O7 C1 C9 107.6(3) . . ?
C2 C1 C9 114.0(4) . . ?
C16 C1 C9 102.3(3) . . ?
C7 C2 C3 118.8(4) . . ?
C7 C2 C1 121.2(4) . . ?
C3 C2 C1 119.9(4) . . ?
C2 C3 C4 119.9(4) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 C8 120.6(4) . . ?
C4 C5 C8 120.1(4) . . ?
C7 C6 C5 120.0(4) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C2 121.8(4) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
O2 C8 O1 131.1(4) . . ?
O2 C8 C5 117.1(4) . . ?
O1 C8 C5 111.8(4) . . ?
C10 C9 C14 119.6(4) . . ?
C10 C9 C1 121.1(4) . . ?
C14 C9 C1 119.2(4) . . ?
C9 C10 C11 120.7(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 118.3(4) . . ?
C11 C12 C15 122.5(4) . . ?
C13 C12 C15 119.0(4) . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C9 120.2(4) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
O4 C15 O3 121.7(4) . . ?
O4 C15 C12 120.2(4) . . ?
O3 C15 C12 118.1(4) . . ?
C17 C16 C21 119.3(4) . . ?
C17 C16 C1 125.8(4) . . ?
C21 C16 C1 114.4(4) . . ?
C18 C17 C16 121.1(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 120.8(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 118.9(4) . . ?
C20 C19 C22 122.9(4) . . ?
C18 C19 C22 117.9(4) . . ?
C19 C20 C21 121.7(4) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 118.2(4) . . ?
C20 C21 H21 120.9 . . ?
C16 C21 H21 120.9 . . ?
O5 C22 O6 125.3(4) . . ?
O5 C22 C19 114.0(4) . . ?
O6 C22 C19 120.7(4) . . ?
N1 C45 C46 122.2(4) . . ?
N1 C45 H45 118.9 . . ?
C46 C45 H45 118.9 . . ?
C45 C46 C47 118.7(4) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C46 C47 C48 119.6(4) . . ?
C46 C47 C50 121.6(4) . . ?
C48 C47 C50 118.8(4) . . ?
C49 C48 C47 120.7(4) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 N1 120.1(4) . . ?
C48 C49 H49 119.9 . . ?
N1 C49 H49 119.9 . . ?
C50 C50 C47 122.0(5) 2_545 . ?
C50 C50 H50 119.0 2_545 . ?
C47 C50 H50 119.0 . . ?
C45 N1 C49 118.6(3) . . ?
C45 N1 Zn1 124.4(3) . . ?
C49 N1 Zn1 116.7(3) . . ?
C8 O1 Zn2 133.0(2) . . ?
C8 O1 Zn1 85.9(2) . . ?
Zn2 O1 Zn1 99.47(10) . . ?
C8 O2 Zn1 86.6(3) . . ?
C8 O2 Zn1 159.4(3) . 2_655 ?
Zn1 O2 Zn1 109.36(11) . 2_655 ?
C15 O3 Zn1 116.0(3) . 1_556 ?
C15 O4 Zn2 146.9(3) . 1_556 ?
C22 O5 Zn2 133.8(3) . 1_566 ?
C22 O6 Zn1 132.8(3) . 1_566 ?
C1 O7 H7A 126.7 . . ?
H1X O1W H1Y 109.5 . . ?
H2X O2W H2Y 100.4 . . ?
O3 Zn1 N1 139.79(13) 1_554 . ?
O3 Zn1 O6 92.78(11) 1_554 1_544 ?
N1 Zn1 O6 83.09(11) . 1_544 ?
O3 Zn1 O1 116.09(11) 1_554 . ?
N1 Zn1 O1 103.63(12) . . ?
O6 Zn1 O1 86.74(11) 1_544 . ?
O3 Zn1 O2 117.51(11) 1_554 . ?
N1 Zn1 O2 89.07(11) . . ?
O6 Zn1 O2 139.08(11) 1_544 . ?
O1 Zn1 O2 56.22(10) . . ?
O3 Zn1 O2 75.06(10) 1_554 2_655 ?
N1 Zn1 O2 87.72(11) . 2_655 ?
O6 Zn1 O2 148.28(10) 1_544 2_655 ?
O1 Zn1 O2 124.96(9) . 2_655 ?
O2 Zn1 O2 70.64(11) . 2_655 ?
O4 Zn2 O4 180.00(12) 2_756 1_554 ?
O4 Zn2 O1 90.90(11) 2_756 . ?
O4 Zn2 O1 89.10(11) 1_554 . ?
O4 Zn2 O1 89.11(11) 2_756 2_755 ?
O4 Zn2 O1 90.89(11) 1_554 2_755 ?
O1 Zn2 O1 180.0 . 2_755 ?
O4 Zn2 O5 94.07(12) 2_756 2_766 ?
O4 Zn2 O5 85.93(12) 1_554 2_766 ?
O1 Zn2 O5 87.31(10) . 2_766 ?
O1 Zn2 O5 92.69(10) 2_755 2_766 ?
O4 Zn2 O5 85.93(12) 2_756 1_544 ?
O4 Zn2 O5 94.07(12) 1_554 1_544 ?
O1 Zn2 O5 92.69(10) . 1_544 ?
O1 Zn2 O5 87.31(10) 2_755 1_544 ?
O5 Zn2 O5 180.0(2) 2_766 1_544 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 C1 C2 C7 -144.1(4) . . . . ?
C16 C1 C2 C7 -24.6(6) . . . . ?
C9 C1 C2 C7 97.5(5) . . . . ?
O7 C1 C2 C3 34.5(5) . . . . ?
C16 C1 C2 C3 154.0(4) . . . . ?
C9 C1 C2 C3 -83.9(5) . . . . ?
C7 C2 C3 C4 -0.6(6) . . . . ?
C1 C2 C3 C4 -179.3(4) . . . . ?
C2 C3 C4 C5 1.2(6) . . . . ?
C3 C4 C5 C6 -1.8(6) . . . . ?
C3 C4 C5 C8 179.2(4) . . . . ?
C4 C5 C6 C7 1.8(6) . . . . ?
C8 C5 C6 C7 -179.1(4) . . . . ?
C5 C6 C7 C2 -1.3(6) . . . . ?
C3 C2 C7 C6 0.7(6) . . . . ?
C1 C2 C7 C6 179.3(4) . . . . ?
C6 C5 C8 O2 -0.5(6) . . . . ?
C4 C5 C8 O2 178.5(4) . . . . ?
C6 C5 C8 O1 179.2(3) . . . . ?
C4 C5 C8 O1 -1.7(5) . . . . ?
O7 C1 C9 C10 -146.1(4) . . . . ?
C2 C1 C9 C10 -28.4(6) . . . . ?
C16 C1 C9 C10 103.2(5) . . . . ?
O7 C1 C9 C14 29.5(5) . . . . ?
C2 C1 C9 C14 147.2(4) . . . . ?
C16 C1 C9 C14 -81.2(5) . . . . ?
C14 C9 C10 C11 1.6(7) . . . . ?
C1 C9 C10 C11 177.1(4) . . . . ?
C9 C10 C11 C12 -2.3(7) . . . . ?
C10 C11 C12 C13 1.5(7) . . . . ?
C10 C11 C12 C15 177.2(4) . . . . ?
C11 C12 C13 C14 0.0(7) . . . . ?
C15 C12 C13 C14 -175.9(4) . . . . ?
C12 C13 C14 C9 -0.7(7) . . . . ?
C10 C9 C14 C13 -0.1(7) . . . . ?
C1 C9 C14 C13 -175.7(4) . . . . ?
C11 C12 C15 O4 -174.5(4) . . . . ?
C13 C12 C15 O4 1.2(6) . . . . ?
C11 C12 C15 O3 4.0(7) . . . . ?
C13 C12 C15 O3 179.7(4) . . . . ?
O7 C1 C16 C17 -148.0(4) . . . . ?
C2 C1 C16 C17 92.0(5) . . . . ?
C9 C1 C16 C17 -35.7(6) . . . . ?
O7 C1 C16 C21 39.9(5) . . . . ?
C2 C1 C16 C21 -80.2(5) . . . . ?
C9 C1 C16 C21 152.2(4) . . . . ?
C21 C16 C17 C18 -1.1(7) . . . . ?
C1 C16 C17 C18 -172.9(4) . . . . ?
C16 C17 C18 C19 -1.3(7) . . . . ?
C17 C18 C19 C20 2.2(7) . . . . ?
C17 C18 C19 C22 -171.6(4) . . . . ?
C18 C19 C20 C21 -0.6(7) . . . . ?
C22 C19 C20 C21 172.8(4) . . . . ?
C19 C20 C21 C16 -1.8(7) . . . . ?
C17 C16 C21 C20 2.6(7) . . . . ?
C1 C16 C21 C20 175.3(4) . . . . ?
C20 C19 C22 O5 -31.0(6) . . . . ?
C18 C19 C22 O5 142.5(4) . . . . ?
C20 C19 C22 O6 147.4(4) . . . . ?
C18 C19 C22 O6 -39.1(6) . . . . ?
N1 C45 C46 C47 1.0(7) . . . . ?
C45 C46 C47 C48 0.5(7) . . . . ?
C45 C46 C47 C50 -179.1(4) . . . . ?
C46 C47 C48 C49 -0.7(8) . . . . ?
C50 C47 C48 C49 178.8(5) . . . . ?
C47 C48 C49 N1 -0.5(8) . . . . ?
C46 C47 C50 C50 -14.0(9) . . . 2_545 ?
C48 C47 C50 C50 166.5(6) . . . 2_545 ?
C46 C45 N1 C49 -2.2(7) . . . . ?
C46 C45 N1 Zn1 -175.3(3) . . . . ?
C48 C49 N1 C45 1.9(7) . . . . ?
C48 C49 N1 Zn1 175.6(4) . . . . ?
O2 C8 O1 Zn2 95.6(5) . . . . ?
C5 C8 O1 Zn2 -84.1(4) . . . . ?
O2 C8 O1 Zn1 -3.6(4) . . . . ?
C5 C8 O1 Zn1 176.8(3) . . . . ?
O1 C8 O2 Zn1 3.5(4) . . . . ?
C5 C8 O2 Zn1 -176.8(3) . . . . ?
O1 C8 O2 Zn1 -138.2(6) . . . 2_655 ?
C5 C8 O2 Zn1 41.4(9) . . . 2_655 ?
O4 C15 O3 Zn1 11.0(6) . . . 1_556 ?
C12 C15 O3 Zn1 -167.5(3) . . . 1_556 ?
O3 C15 O4 Zn2 48.7(8) . . . 1_556 ?
C12 C15 O4 Zn2 -132.8(4) . . . 1_556 ?
O6 C22 O5 Zn2 16.4(7) . . . 1_566 ?
C19 C22 O5 Zn2 -165.3(3) . . . 1_566 ?
O5 C22 O6 Zn1 6.2(7) . . . 1_566 ?
C19 C22 O6 Zn1 -172.0(3) . . . 1_566 ?
C45 N1 Zn1 O3 -50.1(4) . . . 1_554 ?
C49 N1 Zn1 O3 136.6(3) . . . 1_554 ?
C45 N1 Zn1 O6 -136.3(4) . . . 1_544 ?
C49 N1 Zn1 O6 50.5(3) . . . 1_544 ?
C45 N1 Zn1 O1 138.8(4) . . . . ?
C49 N1 Zn1 O1 -34.4(3) . . . . ?
C45 N1 Zn1 O2 84.0(4) . . . . ?
C49 N1 Zn1 O2 -89.2(3) . . . . ?
C45 N1 Zn1 O2 13.3(4) . . . 2_655 ?
C49 N1 Zn1 O2 -159.9(3) . . . 2_655 ?
C8 O1 Zn1 O3 108.6(2) . . . 1_554 ?
Zn2 O1 Zn1 O3 -24.40(15) . . . 1_554 ?
C8 O1 Zn1 N1 -77.9(2) . . . . ?
Zn2 O1 Zn1 N1 149.18(12) . . . . ?
C8 O1 Zn1 O6 -159.9(2) . . . 1_544 ?
Zn2 O1 Zn1 O6 67.10(11) . . . 1_544 ?
C8 O1 Zn1 O2 1.6(2) . . . . ?
Zn2 O1 Zn1 O2 -131.33(14) . . . . ?
C8 O1 Zn1 O2 19.0(2) . . . 2_655 ?
Zn2 O1 Zn1 O2 -113.95(11) . . . 2_655 ?
C8 O2 Zn1 O3 -106.1(2) . . . 1_554 ?
Zn1 O2 Zn1 O3 60.59(14) 2_655 . . 1_554 ?
C8 O2 Zn1 N1 105.4(2) . . . . ?
Zn1 O2 Zn1 N1 -87.91(13) 2_655 . . . ?
C8 O2 Zn1 O6 27.1(3) . . . 1_544 ?
Zn1 O2 Zn1 O6 -166.23(11) 2_655 . . 1_544 ?
C8 O2 Zn1 O1 -1.7(2) . . . . ?
Zn1 O2 Zn1 O1 164.97(15) 2_655 . . . ?
C8 O2 Zn1 O2 -166.7(3) . . . 2_655 ?
Zn1 O2 Zn1 O2 0.0 2_655 . . 2_655 ?
C8 O1 Zn2 O4 122.9(4) . . . 2_756 ?
Zn1 O1 Zn2 O4 -143.85(12) . . . 2_756 ?
C8 O1 Zn2 O4 -57.1(4) . . . 1_554 ?
Zn1 O1 Zn2 O4 36.15(12) . . . 1_554 ?
Zn1 O1 Zn2 O5 122.12(12) . . . 2_766 ?
C8 O1 Zn2 O5 -151.2(4) . . . 1_544 ?
Zn1 O1 Zn2 O5 -57.88(12) . . . 1_544 ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.068
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1444098'
_audit_update_record             
;
2015-12-23 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H44 Cd3 N2 O16'
_chemical_formula_sum            'C50 H44 Cd3 N2 O16'
_chemical_formula_weight         1266.07

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           Monoclinic
_symmetry_space_group_name_H-M   'P2/n  '
_symmetry_space_group_name_Hall  '-P 2yac '

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

_cell_length_a                   14.054(3)
_cell_length_b                   25.465(2)
_cell_length_c                   17.291(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.384(3)
_cell_angle_gamma                90.00
_cell_volume                     6044.0(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    2735
_cell_measurement_theta_min      2.15
_cell_measurement_theta_max      25.38

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2520
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7472
_exptl_absorpt_correction_T_max  0.7773
_exptl_absorpt_process_details   'SADABS; Bruker, 2004'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47878
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0611
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         0.80
_diffrn_reflns_theta_max         26.00
_reflns_number_total             11899
_reflns_number_gt                8651
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2004)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2004'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  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. 
;

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.108 0.633 0.392 1491 103 ' '

_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)+(0.0500P)²+1.4400P] 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         11899
_refine_ls_number_parameters     645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1058
_refine_ls_wR_factor_gt          0.1035
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
C1 C 0.2800(3) 0.85236(16) -0.0399(2) 0.0447(8) Uani 1 1 d . . .
H1 H 0.2167 0.8384 -0.0672 0.054 Uiso 1 1 calc R . .
C2 C 0.2606(3) 0.90611(16) -0.0059(2) 0.0454(8) Uani 1 1 d . . .
C3 C 0.1780(3) 0.93331(16) -0.0419(3) 0.0471(8) Uani 1 1 d . . .
H3 H 0.1367 0.9194 -0.0865 0.056 Uiso 1 1 calc R . .
C4 C 0.1565(3) 0.98154(17) -0.0117(2) 0.0475(9) Uani 1 1 d . . .
H4 H 0.1007 0.9997 -0.0360 0.057 Uiso 1 1 calc R . .
C5 C 0.2181(3) 1.00225(17) 0.0543(3) 0.0463(8) Uani 1 1 d . . .
C6 C 0.3017(3) 0.97507(17) 0.0899(2) 0.0465(8) Uani 1 1 d . . .
H6 H 0.3436 0.9890 0.1342 0.056 Uiso 1 1 calc R . .
C7 C 0.3230(3) 0.92705(17) 0.0594(2) 0.0465(8) Uani 1 1 d . . .
H7 H 0.3792 0.9090 0.0831 0.056 Uiso 1 1 calc R . .
C8 C 0.1944(3) 1.05402(17) 0.0866(2) 0.0463(8) Uani 1 1 d . . .
C9 C 0.3225(3) 0.81310(16) 0.0252(2) 0.0449(8) Uani 1 1 d . . .
C10 C 0.2552(3) 0.79395(15) 0.0683(2) 0.0440(8) Uani 1 1 d . . .
H10 H 0.1902 0.8040 0.0540 0.053 Uiso 1 1 calc R . .
C11 C 0.2852(3) 0.76063(17) 0.1310(3) 0.0464(8) Uani 1 1 d . . .
H11 H 0.2411 0.7485 0.1600 0.056 Uiso 1 1 calc R . .
C12 C 0.3870(3) 0.74439(16) 0.1517(3) 0.0448(8) Uani 1 1 d . . .
C13 C 0.4491(3) 0.76308(16) 0.1025(3) 0.0452(8) Uani 1 1 d . . .
H13 H 0.5139 0.7524 0.1126 0.054 Uiso 1 1 calc R . .
C14 C 0.4147(3) 0.79679(16) 0.0400(3) 0.0467(8) Uani 1 1 d . . .
H14 H 0.4562 0.8081 0.0082 0.056 Uiso 1 1 calc R . .
C15 C 0.4226(3) 0.71121(16) 0.2227(3) 0.0438(8) Uani 1 1 d . . .
C16 C 0.3429(3) 0.85657(16) -0.1017(3) 0.0447(8) Uani 1 1 d . . .
C17 C 0.3398(3) 0.81858(17) -0.1559(3) 0.0484(9) Uani 1 1 d . . .
H17 H 0.2989 0.7903 -0.1529 0.058 Uiso 1 1 calc R . .
C18 C 0.3897(3) 0.81709(17) -0.2146(3) 0.0479(9) Uani 1 1 d . . .
H18 H 0.3808 0.7892 -0.2502 0.058 Uiso 1 1 calc R . .
C19 C 0.4511(3) 0.85526(17) -0.2214(2) 0.0471(9) Uani 1 1 d . . .
C20 C 0.4699(3) 0.89405(18) -0.1610(3) 0.0507(9) Uani 1 1 d . . .
H20 H 0.5189 0.9188 -0.1599 0.061 Uiso 1 1 calc R . .
C21 C 0.4126(3) 0.89468(17) -0.1017(3) 0.0486(9) Uani 1 1 d . . .
H21 H 0.4224 0.9208 -0.0632 0.058 Uiso 1 1 calc R . .
C22 C 0.5058(3) 0.85685(17) -0.2872(3) 0.0487(9) Uani 1 1 d . . .
C23 C 0.0889(3) 0.64740(15) 0.6768(3) 0.0445(8) Uani 1 1 d . . .
H23 H 0.1297 0.6612 0.7258 0.053 Uiso 1 1 calc R . .
C24 C 0.1517(3) 0.64542(16) 0.6153(3) 0.0450(8) Uani 1 1 d . . .
C25 C 0.1428(3) 0.60990(17) 0.5513(3) 0.0464(8) Uani 1 1 d . . .
H25 H 0.0956 0.5838 0.5473 0.056 Uiso 1 1 calc R . .
C26 C 0.1959(3) 0.61051(16) 0.4964(2) 0.0458(8) Uani 1 1 d . . .
H26 H 0.1842 0.5871 0.4541 0.055 Uiso 1 1 calc R . .
C27 C 0.2717(3) 0.64881(16) 0.5052(2) 0.0455(8) Uani 1 1 d . . .
C28 C 0.2888(3) 0.68278(16) 0.5700(3) 0.0460(8) Uani 1 1 d . . .
H28 H 0.3405 0.7064 0.5780 0.055 Uiso 1 1 calc R . .
C29 C 0.2267(3) 0.68028(16) 0.6219(2) 0.0447(8) Uani 1 1 d . . .
H29 H 0.2367 0.7038 0.6640 0.054 Uiso 1 1 calc R . .
C30 C 0.3360(3) 0.65018(17) 0.4467(3) 0.0461(8) Uani 1 1 d . . .
C31 C 0.0536(3) 0.59299(16) 0.6956(3) 0.0446(8) Uani 1 1 d . . .
C32 C -0.0341(3) 0.57188(16) 0.6511(2) 0.0458(8) Uani 1 1 d . . .
H32 H -0.0693 0.5895 0.6070 0.055 Uiso 1 1 calc R . .
C33 C -0.0668(3) 0.52408(18) 0.6748(3) 0.0482(9) Uani 1 1 d . . .
H33 H -0.1269 0.5114 0.6481 0.058 Uiso 1 1 calc R . .
C34 C -0.0155(3) 0.49584(17) 0.7340(3) 0.0470(9) Uani 1 1 d . . .
C35 C 0.0695(3) 0.51528(16) 0.7777(3) 0.0465(8) Uani 1 1 d . . .
H35 H 0.1059 0.4950 0.8181 0.056 Uiso 1 1 calc R . .
C36 C 0.1033(3) 0.56592(16) 0.7625(3) 0.0463(8) Uani 1 1 d . . .
H36 H 0.1572 0.5807 0.7962 0.056 Uiso 1 1 calc R . .
C37 C -0.0494(3) 0.44305(17) 0.7590(3) 0.0464(8) Uani 1 1 d . . .
C38 C 0.0035(3) 0.68595(16) 0.6512(3) 0.0458(8) Uani 1 1 d . . .
C39 C -0.0328(3) 0.70103(16) 0.5777(2) 0.0453(8) Uani 1 1 d . . .
H39 H -0.0053 0.6887 0.5368 0.054 Uiso 1 1 calc R . .
C40 C -0.1100(3) 0.73444(17) 0.5615(2) 0.0468(8) Uani 1 1 d . . .
H40 H -0.1347 0.7458 0.5099 0.056 Uiso 1 1 calc R . .
C41 C -0.1518(3) 0.75152(16) 0.6239(3) 0.0461(8) Uani 1 1 d . . .
C42 C -0.1177(3) 0.73680(16) 0.7011(2) 0.0457(8) Uani 1 1 d . . .
H42 H -0.1462 0.7495 0.7412 0.055 Uiso 1 1 calc R . .
C43 C -0.0366(3) 0.70118(16) 0.7182(2) 0.0461(8) Uani 1 1 d . . .
H43 H -0.0116 0.6887 0.7690 0.055 Uiso 1 1 calc R . .
C44 C -0.2394(3) 0.78689(16) 0.6044(3) 0.0453(8) Uani 1 1 d . . .
C45 C 0.6197(4) 0.6254(2) 0.5233(3) 0.0589(11) Uani 1 1 d . . .
H45 H 0.6454 0.6588 0.5201 0.071 Uiso 1 1 calc R . .
C46 C 0.7346(4) 0.6206(2) 0.6478(3) 0.0644(12) Uani 1 1 d . . .
H46A H 0.7820 0.6338 0.6201 0.097 Uiso 1 1 calc R . .
H46B H 0.7647 0.5953 0.6865 0.097 Uiso 1 1 calc R . .
H46C H 0.7095 0.6491 0.6738 0.097 Uiso 1 1 calc R . .
C47 C 0.6088(4) 0.5446(2) 0.5908(3) 0.0611(12) Uani 1 1 d . . .
H47A H 0.5475 0.5435 0.5535 0.092 Uiso 1 1 calc R . .
H47B H 0.5987 0.5378 0.6430 0.092 Uiso 1 1 calc R . .
H47C H 0.6515 0.5184 0.5771 0.092 Uiso 1 1 calc R . .
C48 C -0.5290(3) 0.88826(18) 0.4158(3) 0.0485(9) Uani 1 1 d . . .
H48 H -0.5135 0.9186 0.4457 0.058 Uiso 1 1 calc R . .
C49 C -0.5923(4) 0.84087(19) 0.2951(3) 0.0545(10) Uani 1 1 d . . .
H49D H -0.5857 0.8134 0.3339 0.082 Uiso 1 1 calc R . .
H49E H -0.5478 0.8348 0.2610 0.082 Uiso 1 1 calc R . .
H49F H -0.6578 0.8413 0.2643 0.082 Uiso 1 1 calc R . .
C50 C -0.5880(4) 0.94673(19) 0.3047(3) 0.0548(10) Uani 1 1 d . . .
H50A H -0.6371 0.9629 0.3276 0.082 Uiso 1 1 calc R . .
H50B H -0.6096 0.9457 0.2481 0.082 Uiso 1 1 calc R . .
H50C H -0.5288 0.9667 0.3183 0.082 Uiso 1 1 calc R . .
Cd1 Cd 0.2500 1.124091(16) 0.2500 0.04292(9) Uani 1 2 d S . .
Cd2 Cd 0.48989(2) 0.657856(12) 0.362889(17) 0.04410(7) Uani 1 1 d . . .
Cd3 Cd -0.2500 0.374828(17) 0.7500 0.04694(10) Uani 1 2 d S . .
Cd4 Cd -0.42195(2) 0.839042(12) 0.572486(17) 0.04325(7) Uani 1 1 d . . .
N1 N 0.6512(4) 0.5946(2) 0.5889(3) 0.0649(11) Uani 1 1 d . . .
N2 N -0.5698(3) 0.89219(16) 0.3358(2) 0.0519(8) Uani 1 1 d . . .
O1 O 0.2522(2) 1.06799(12) 0.15014(18) 0.0474(6) Uani 1 1 d . . .
O2 O 0.1238(2) 1.07893(12) 0.05154(18) 0.0481(6) Uani 1 1 d . . .
O3 O 0.3631(2) 0.69260(12) 0.26275(18) 0.0464(6) Uani 1 1 d . . .
O4 O 0.5122(2) 0.70141(12) 0.24459(19) 0.0495(6) Uani 1 1 d . . .
O5 O 0.5835(2) 0.88098(13) -0.27623(19) 0.0521(7) Uani 1 1 d . . .
O6 O 0.4725(2) 0.83212(12) -0.34915(18) 0.0492(6) Uani 1 1 d . . .
O7 O 0.4090(2) 0.68098(12) 0.45725(18) 0.0463(6) Uani 1 1 d . . .
O8 O 0.3161(2) 0.62072(12) 0.38638(18) 0.0476(6) Uani 1 1 d . . .
O9 O 0.0079(3) 0.41749(12) 0.8107(2) 0.0513(7) Uani 1 1 d . . .
O10 O -0.1371(2) 0.43287(12) 0.72820(19) 0.0499(7) Uani 1 1 d . . .
O11 O -0.2642(3) 0.81755(14) 0.6539(2) 0.0542(8) Uani 1 1 d . . .
O12 O -0.3019(3) 0.78539(14) 0.5403(2) 0.0581(8) Uani 1 1 d . . .
O13 O 0.5559(3) 0.60762(15) 0.4683(2) 0.0607(8) Uani 1 1 d . . .
O14 O -0.5130(2) 0.84515(13) 0.44789(19) 0.0488(6) Uani 1 1 d . . .
O1W O 0.5692(3) 0.73606(15) 0.4041(2) 0.0625(8) Uani 1 1 d . . .
H1X H 0.5233 0.7499 0.4327 0.075 Uiso 1 1 d R . .
H1Y H 0.5719 0.7589 0.3606 0.075 Uiso 1 1 d R . .
O2W O -0.4626(2) 0.74979(11) 0.55851(16) 0.0433(6) Uani 1 1 d . . .
H2X H -0.5035 0.7425 0.5867 0.052 Uiso 1 1 d R . .
H2Y H -0.4067 0.7358 0.5731 0.052 Uiso 1 1 d 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
C1 C9 1.527(5) . ?
C1 C16 1.530(5) . ?
C1 C2 1.537(5) . ?
C1 H1 0.9800 . ?
C2 C7 1.379(6) . ?
C2 C3 1.380(6) . ?
C3 C4 1.393(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.381(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.389(5) . ?
C5 C8 1.497(6) . ?
C6 C7 1.389(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O2 1.223(5) . ?
C8 O1 1.269(6) . ?
C9 C14 1.332(6) . ?
C9 C10 1.410(5) . ?
C10 C11 1.370(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.458(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.425(5) . ?
C12 C15 1.486(5) . ?
C13 C14 1.384(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O4 1.260(5) . ?
C15 O3 1.286(5) . ?
C16 C17 1.342(6) . ?
C16 C21 1.379(6) . ?
C17 C18 1.353(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.321(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.421(6) . ?
C19 C22 1.504(6) . ?
C20 C21 1.433(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O5 1.232(6) . ?
C22 O6 1.244(6) . ?
C23 C24 1.522(5) . ?
C23 C31 1.530(5) . ?
C23 C38 1.541(5) . ?
C23 H23 0.9800 . ?
C24 C29 1.365(6) . ?
C24 C25 1.414(6) . ?
C25 C26 1.328(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.428(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.395(6) . ?
C27 C30 1.496(5) . ?
C28 C29 1.380(6) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 O8 1.266(6) . ?
C30 O7 1.272(6) . ?
C31 C36 1.398(5) . ?
C31 C32 1.412(6) . ?
C32 C33 1.393(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.329(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.362(6) . ?
C34 C37 1.519(5) . ?
C35 C36 1.418(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 O9 1.250(5) . ?
C37 O10 1.260(6) . ?
C38 C39 1.320(6) . ?
C38 C43 1.445(5) . ?
C39 C40 1.360(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.404(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.370(6) . ?
C41 C44 1.504(5) . ?
C42 C43 1.437(5) . ?
C42 H42 0.9300 . ?
C43 H43 0.9300 . ?
C44 O12 1.259(6) . ?
C44 O11 1.260(5) . ?
C45 O13 1.245(7) . ?
C45 N1 1.371(6) . ?
C45 H45 0.9300 . ?
C46 N1 1.529(8) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 N1 1.409(7) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 O14 1.229(5) . ?
C48 N2 1.383(6) . ?
C48 H48 0.9300 . ?
C49 N2 1.485(6) . ?
C49 H49D 0.9600 . ?
C49 H49E 0.9600 . ?
C49 H49F 0.9600 . ?
C50 N2 1.491(5) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
Cd1 O11 2.207(4) 3_576 ?
Cd1 O11 2.207(4) 4_675 ?
Cd1 O1 2.246(3) . ?
Cd1 O1 2.246(3) 2 ?
Cd1 O5 2.290(3) 4_576 ?
Cd1 O5 2.290(3) 3_675 ?
Cd2 O9 2.158(3) 4_665 ?
Cd2 O13 2.257(4) . ?
Cd2 O7 2.258(3) . ?
Cd2 O1W 2.319(4) . ?
Cd2 O3 2.373(3) . ?
Cd2 O4 2.406(3) . ?
Cd3 O10 2.259(3) . ?
Cd3 O10 2.259(3) 2_456 ?
Cd3 O3 2.318(3) 3_566 ?
Cd3 O3 2.318(3) 4_566 ?
Cd3 O8 2.344(3) 4_566 ?
Cd3 O8 2.344(3) 3_566 ?
Cd4 O6 2.220(3) 1_456 ?
Cd4 O2 2.238(3) 4_576 ?
Cd4 O14 2.263(3) . ?
Cd4 O12 2.330(3) . ?
Cd4 O2W 2.343(3) . ?
Cd4 O11 2.420(3) . ?
O2 Cd4 2.238(3) 4_675 ?
O3 Cd3 2.318(3) 3_566 ?
O5 Cd1 2.290(3) 3_675 ?
O6 Cd4 2.220(3) 1_654 ?
O8 Cd3 2.345(3) 3_566 ?
O9 Cd2 2.158(3) 4_566 ?
O11 Cd1 2.207(4) 3_576 ?
O1W H1X 0.9604 . ?
O1W H1Y 0.9591 . ?
O2W H2X 0.8507 . ?
O2W H2Y 0.8502 . ?

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
C9 C1 C16 111.5(3) . . ?
C9 C1 C2 112.0(3) . . ?
C16 C1 C2 112.4(3) . . ?
C9 C1 H1 106.8 . . ?
C16 C1 H1 106.8 . . ?
C2 C1 H1 106.8 . . ?
C7 C2 C3 120.1(4) . . ?
C7 C2 C1 121.6(4) . . ?
C3 C2 C1 118.3(4) . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 C8 119.6(4) . . ?
C6 C5 C8 120.6(4) . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C2 C7 C6 120.0(4) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O2 C8 O1 125.7(4) . . ?
O2 C8 C5 119.6(4) . . ?
O1 C8 C5 114.7(4) . . ?
C14 C9 C10 121.7(4) . . ?
C14 C9 C1 123.8(4) . . ?
C10 C9 C1 114.5(4) . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 119.3(4) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 116.9(4) . . ?
C13 C12 C15 122.8(4) . . ?
C11 C12 C15 120.2(4) . . ?
C14 C13 C12 121.1(4) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C9 C14 C13 120.5(4) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
O4 C15 O3 119.3(4) . . ?
O4 C15 C12 120.0(4) . . ?
O3 C15 C12 120.8(4) . . ?
C17 C16 C21 115.1(4) . . ?
C17 C16 C1 120.1(4) . . ?
C21 C16 C1 124.5(4) . . ?
C16 C17 C18 126.9(5) . . ?
C16 C17 H17 116.6 . . ?
C18 C17 H17 116.6 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 117.9(4) . . ?
C18 C19 C22 122.4(4) . . ?
C20 C19 C22 119.6(4) . . ?
C19 C20 C21 119.3(4) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C16 C21 C20 120.0(4) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
O5 C22 O6 122.8(4) . . ?
O5 C22 C19 118.5(4) . . ?
O6 C22 C19 118.6(4) . . ?
C24 C23 C31 112.4(3) . . ?
C24 C23 C38 110.7(3) . . ?
C31 C23 C38 111.7(3) . . ?
C24 C23 H23 107.3 . . ?
C31 C23 H23 107.3 . . ?
C38 C23 H23 107.3 . . ?
C29 C24 C25 114.8(4) . . ?
C29 C24 C23 118.3(4) . . ?
C25 C24 C23 127.0(4) . . ?
C26 C25 C24 125.7(4) . . ?
C26 C25 H25 117.2 . . ?
C24 C25 H25 117.2 . . ?
C25 C26 C27 116.9(4) . . ?
C25 C26 H26 121.6 . . ?
C27 C26 H26 121.6 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 C30 120.2(4) . . ?
C26 C27 C30 119.3(4) . . ?
C29 C28 C27 117.9(4) . . ?
C29 C28 H28 121.0 . . ?
C27 C28 H28 121.0 . . ?
C24 C29 C28 124.1(4) . . ?
C24 C29 H29 117.9 . . ?
C28 C29 H29 117.9 . . ?
O8 C30 O7 120.9(4) . . ?
O8 C30 C27 119.0(4) . . ?
O7 C30 C27 120.2(4) . . ?
C36 C31 C32 119.1(4) . . ?
C36 C31 C23 119.6(4) . . ?
C32 C31 C23 120.9(4) . . ?
C33 C32 C31 118.4(4) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C34 C33 C32 122.8(4) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C33 C34 C35 119.7(4) . . ?
C33 C34 C37 123.2(4) . . ?
C35 C34 C37 117.0(4) . . ?
C34 C35 C36 121.1(4) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C35 118.2(4) . . ?
C31 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
O9 C37 O10 128.1(4) . . ?
O9 C37 C34 118.1(4) . . ?
O10 C37 C34 113.5(4) . . ?
C39 C38 C43 123.8(4) . . ?
C39 C38 C23 125.3(4) . . ?
C43 C38 C23 110.8(4) . . ?
C38 C39 C40 120.5(4) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C39 C40 C41 118.8(4) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
C42 C41 C40 123.2(4) . . ?
C42 C41 C44 118.7(4) . . ?
C40 C41 C44 118.1(4) . . ?
C41 C42 C43 118.0(4) . . ?
C41 C42 H42 121.0 . . ?
C43 C42 H42 121.0 . . ?
C42 C43 C38 115.7(4) . . ?
C42 C43 H43 122.2 . . ?
C38 C43 H43 122.2 . . ?
O12 C44 O11 112.0(4) . . ?
O12 C44 C41 124.1(4) . . ?
O11 C44 C41 123.5(4) . . ?
O13 C45 N1 118.4(5) . . ?
O13 C45 H45 120.8 . . ?
N1 C45 H45 120.8 . . ?
N1 C46 H46A 109.5 . . ?
N1 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N1 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N1 C47 H47A 109.5 . . ?
N1 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N1 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O14 C48 N2 120.9(4) . . ?
O14 C48 H48 119.6 . . ?
N2 C48 H48 119.6 . . ?
N2 C49 H49D 109.5 . . ?
N2 C49 H49E 109.5 . . ?
H49D C49 H49E 109.5 . . ?
N2 C49 H49F 109.5 . . ?
H49D C49 H49F 109.5 . . ?
H49E C49 H49F 109.5 . . ?
N2 C50 H50A 109.5 . . ?
N2 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N2 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O11 Cd1 O11 95.33(17) 3_576 4_675 ?
O11 Cd1 O1 173.43(13) 3_576 . ?
O11 Cd1 O1 82.14(11) 4_675 . ?
O11 Cd1 O1 82.14(11) 3_576 2 ?
O11 Cd1 O1 173.43(13) 4_675 2 ?
O1 Cd1 O1 101.01(15) . 2 ?
O11 Cd1 O5 96.35(12) 3_576 4_576 ?
O11 Cd1 O5 88.01(13) 4_675 4_576 ?
O1 Cd1 O5 89.64(11) . 4_576 ?
O1 Cd1 O5 86.25(12) 2 4_576 ?
O11 Cd1 O5 88.01(13) 3_576 3_675 ?
O11 Cd1 O5 96.35(12) 4_675 3_675 ?
O1 Cd1 O5 86.25(12) . 3_675 ?
O1 Cd1 O5 89.64(11) 2 3_675 ?
O5 Cd1 O5 173.53(17) 4_576 3_675 ?
O9 Cd2 O13 76.66(14) 4_665 . ?
O9 Cd2 O7 131.05(12) 4_665 . ?
O13 Cd2 O7 75.38(12) . . ?
O9 Cd2 O1W 143.14(14) 4_665 . ?
O13 Cd2 O1W 98.69(14) . . ?
O7 Cd2 O1W 80.63(13) . . ?
O9 Cd2 O3 99.40(12) 4_665 . ?
O13 Cd2 O3 156.15(13) . . ?
O7 Cd2 O3 90.81(11) . . ?
O1W Cd2 O3 98.09(12) . . ?
O9 Cd2 O4 90.32(12) 4_665 . ?
O13 Cd2 O4 147.35(12) . . ?
O7 Cd2 O4 132.22(10) . . ?
O1W Cd2 O4 73.97(12) . . ?
O3 Cd2 O4 54.73(11) . . ?
O10 Cd3 O10 98.27(16) . 2_456 ?
O10 Cd3 O3 163.91(11) . 3_566 ?
O10 Cd3 O3 90.49(11) 2_456 3_566 ?
O10 Cd3 O3 90.49(11) . 4_566 ?
O10 Cd3 O3 163.91(11) 2_456 4_566 ?
O3 Cd3 O3 84.40(15) 3_566 4_566 ?
O10 Cd3 O8 89.72(11) . 4_566 ?
O10 Cd3 O8 86.65(11) 2_456 4_566 ?
O3 Cd3 O8 104.31(10) 3_566 4_566 ?
O3 Cd3 O8 79.89(11) 4_566 4_566 ?
O10 Cd3 O8 86.65(11) . 3_566 ?
O10 Cd3 O8 89.72(11) 2_456 3_566 ?
O3 Cd3 O8 79.89(11) 3_566 3_566 ?
O3 Cd3 O8 104.31(10) 4_566 3_566 ?
O8 Cd3 O8 174.46(15) 4_566 3_566 ?
O6 Cd4 O2 115.20(12) 1_456 4_576 ?
O6 Cd4 O14 105.72(12) 1_456 . ?
O2 Cd4 O14 84.57(12) 4_576 . ?
O6 Cd4 O12 135.43(12) 1_456 . ?
O2 Cd4 O12 105.10(13) 4_576 . ?
O14 Cd4 O12 95.94(12) . . ?
O6 Cd4 O2W 78.81(11) 1_456 . ?
O2 Cd4 O2W 163.90(11) 4_576 . ?
O14 Cd4 O2W 83.85(11) . . ?
O12 Cd4 O2W 65.14(12) . . ?
O6 Cd4 O11 106.02(12) 1_456 . ?
O2 Cd4 O11 92.63(12) 4_576 . ?
O14 Cd4 O11 146.06(11) . . ?
O12 Cd4 O11 52.13(12) . . ?
O2W Cd4 O11 90.76(11) . . ?
C45 N1 C47 118.2(5) . . ?
C45 N1 C46 111.6(5) . . ?
C47 N1 C46 130.1(4) . . ?
C48 N2 C49 114.2(4) . . ?
C48 N2 C50 115.5(4) . . ?
C49 N2 C50 130.3(4) . . ?
C8 O1 Cd1 137.1(3) . . ?
C8 O2 Cd4 129.4(3) . 4_675 ?
C15 O3 Cd3 137.2(3) . 3_566 ?
C15 O3 Cd2 93.3(2) . . ?
Cd3 O3 Cd2 100.70(11) 3_566 . ?
C15 O4 Cd2 92.4(2) . . ?
C22 O5 Cd1 146.8(3) . 3_675 ?
C22 O6 Cd4 108.0(3) . 1_654 ?
C30 O7 Cd2 104.5(3) . . ?
C30 O8 Cd3 140.3(3) . 3_566 ?
C37 O9 Cd2 130.3(3) . 4_566 ?
C37 O10 Cd3 136.3(3) . . ?
C44 O11 Cd1 159.1(3) . 3_576 ?
C44 O11 Cd4 95.6(3) . . ?
Cd1 O11 Cd4 102.08(12) 3_576 . ?
C44 O12 Cd4 100.1(3) . . ?
C45 O13 Cd2 121.0(4) . . ?
C48 O14 Cd4 120.2(3) . . ?
Cd2 O1W H1X 98.1 . . ?
Cd2 O1W H1Y 112.1 . . ?
H1X O1W H1Y 108.9 . . ?
Cd4 O2W H2X 109.4 . . ?
Cd4 O2W H2Y 100.7 . . ?
H2X O2W H2Y 115.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C1 C2 C7 37.6(6) . . . . ?
C16 C1 C2 C7 -88.9(5) . . . . ?
C9 C1 C2 C3 -141.8(4) . . . . ?
C16 C1 C2 C3 91.7(5) . . . . ?
C7 C2 C3 C4 -1.1(7) . . . . ?
C1 C2 C3 C4 178.3(4) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C3 C4 C5 C6 0.5(7) . . . . ?
C3 C4 C5 C8 -179.9(4) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C8 C5 C6 C7 180.0(4) . . . . ?
C3 C2 C7 C6 1.2(6) . . . . ?
C1 C2 C7 C6 -178.2(4) . . . . ?
C5 C6 C7 C2 -0.5(7) . . . . ?
C4 C5 C8 O2 -4.3(6) . . . . ?
C6 C5 C8 O2 175.4(4) . . . . ?
C4 C5 C8 O1 175.7(4) . . . . ?
C6 C5 C8 O1 -4.6(6) . . . . ?
C16 C1 C9 C14 18.8(6) . . . . ?
C2 C1 C9 C14 -108.2(5) . . . . ?
C16 C1 C9 C10 -159.8(4) . . . . ?
C2 C1 C9 C10 73.3(5) . . . . ?
C14 C9 C10 C11 4.9(7) . . . . ?
C1 C9 C10 C11 -176.5(4) . . . . ?
C9 C10 C11 C12 -1.2(7) . . . . ?
C10 C11 C12 C13 -2.3(6) . . . . ?
C10 C11 C12 C15 175.9(4) . . . . ?
C11 C12 C13 C14 2.5(7) . . . . ?
C15 C12 C13 C14 -175.6(4) . . . . ?
C10 C9 C14 C13 -4.7(7) . . . . ?
C1 C9 C14 C13 176.8(4) . . . . ?
C12 C13 C14 C9 0.9(7) . . . . ?
C13 C12 C15 O4 4.8(7) . . . . ?
C11 C12 C15 O4 -173.3(4) . . . . ?
C13 C12 C15 O3 -175.8(4) . . . . ?
C11 C12 C15 O3 6.1(6) . . . . ?
C9 C1 C16 C17 76.2(5) . . . . ?
C2 C1 C16 C17 -157.1(4) . . . . ?
C9 C1 C16 C21 -96.5(5) . . . . ?
C2 C1 C16 C21 30.2(6) . . . . ?
C21 C16 C17 C18 -7.6(7) . . . . ?
C1 C16 C17 C18 179.0(4) . . . . ?
C16 C17 C18 C19 1.8(7) . . . . ?
C17 C18 C19 C20 6.5(6) . . . . ?
C17 C18 C19 C22 -177.6(4) . . . . ?
C18 C19 C20 C21 -8.5(6) . . . . ?
C22 C19 C20 C21 175.4(4) . . . . ?
C17 C16 C21 C20 4.8(6) . . . . ?
C1 C16 C21 C20 177.9(4) . . . . ?
C19 C20 C21 C16 2.7(6) . . . . ?
C18 C19 C22 O5 -154.9(4) . . . . ?
C20 C19 C22 O5 21.0(6) . . . . ?
C18 C19 C22 O6 22.4(6) . . . . ?
C20 C19 C22 O6 -161.7(4) . . . . ?
C31 C23 C24 C29 -145.5(4) . . . . ?
C38 C23 C24 C29 88.8(5) . . . . ?
C31 C23 C24 C25 32.8(6) . . . . ?
C38 C23 C24 C25 -92.9(5) . . . . ?
C29 C24 C25 C26 -4.8(6) . . . . ?
C23 C24 C25 C26 176.9(4) . . . . ?
C24 C25 C26 C27 3.3(6) . . . . ?
C25 C26 C27 C28 1.3(6) . . . . ?
C25 C26 C27 C30 177.9(4) . . . . ?
C26 C27 C28 C29 -4.0(6) . . . . ?
C30 C27 C28 C29 179.4(3) . . . . ?
C25 C24 C29 C28 1.7(6) . . . . ?
C23 C24 C29 C28 -179.8(4) . . . . ?
C27 C28 C29 C24 2.4(6) . . . . ?
C28 C27 C30 O8 -176.7(4) . . . . ?
C26 C27 C30 O8 6.7(6) . . . . ?
C28 C27 C30 O7 2.6(6) . . . . ?
C26 C27 C30 O7 -174.0(4) . . . . ?
C24 C23 C31 C36 98.0(5) . . . . ?
C38 C23 C31 C36 -136.9(4) . . . . ?
C24 C23 C31 C32 -88.5(5) . . . . ?
C38 C23 C31 C32 36.6(5) . . . . ?
C36 C31 C32 C33 -1.3(6) . . . . ?
C23 C31 C32 C33 -174.9(4) . . . . ?
C31 C32 C33 C34 -4.8(7) . . . . ?
C32 C33 C34 C35 4.7(7) . . . . ?
C32 C33 C34 C37 -178.5(4) . . . . ?
C33 C34 C35 C36 1.7(7) . . . . ?
C37 C34 C35 C36 -175.4(4) . . . . ?
C32 C31 C36 C35 7.2(6) . . . . ?
C23 C31 C36 C35 -179.2(4) . . . . ?
C34 C35 C36 C31 -7.6(6) . . . . ?
C33 C34 C37 O9 173.8(4) . . . . ?
C35 C34 C37 O9 -9.3(6) . . . . ?
C33 C34 C37 O10 -11.8(6) . . . . ?
C35 C34 C37 O10 165.2(4) . . . . ?
C24 C23 C38 C39 22.5(6) . . . . ?
C31 C23 C38 C39 -103.6(5) . . . . ?
C24 C23 C38 C43 -161.2(4) . . . . ?
C31 C23 C38 C43 72.7(5) . . . . ?
C43 C38 C39 C40 2.7(7) . . . . ?
C23 C38 C39 C40 178.5(4) . . . . ?
C38 C39 C40 C41 -1.5(7) . . . . ?
C39 C40 C41 C42 1.0(7) . . . . ?
C39 C40 C41 C44 -177.8(4) . . . . ?
C40 C41 C42 C43 -1.5(7) . . . . ?
C44 C41 C42 C43 177.3(4) . . . . ?
C41 C42 C43 C38 2.3(6) . . . . ?
C39 C38 C43 C42 -3.1(7) . . . . ?
C23 C38 C43 C42 -179.4(4) . . . . ?
C42 C41 C44 O12 -147.6(5) . . . . ?
C40 C41 C44 O12 31.3(7) . . . . ?
C42 C41 C44 O11 24.5(7) . . . . ?
C40 C41 C44 O11 -156.6(5) . . . . ?
O13 C45 N1 C47 -0.7(8) . . . . ?
O13 C45 N1 C46 175.8(5) . . . . ?
O14 C48 N2 C49 0.7(6) . . . . ?
O14 C48 N2 C50 178.4(4) . . . . ?
O2 C8 O1 Cd1 19.9(7) . . . . ?
C5 C8 O1 Cd1 -160.1(3) . . . . ?
O11 Cd1 O1 C8 -63.5(4) 4_675 . . . ?
O1 Cd1 O1 C8 110.7(4) 2 . . . ?
O5 Cd1 O1 C8 24.6(4) 4_576 . . . ?
O5 Cd1 O1 C8 -160.4(4) 3_675 . . . ?
O1 C8 O2 Cd4 9.0(7) . . . 4_675 ?
C5 C8 O2 Cd4 -171.0(3) . . . 4_675 ?
O4 C15 O3 Cd3 -104.0(5) . . . 3_566 ?
C12 C15 O3 Cd3 76.6(5) . . . 3_566 ?
O4 C15 O3 Cd2 5.5(4) . . . . ?
C12 C15 O3 Cd2 -173.9(4) . . . . ?
O9 Cd2 O3 C15 -86.8(3) 4_665 . . . ?
O13 Cd2 O3 C15 -165.0(3) . . . . ?
O7 Cd2 O3 C15 141.3(3) . . . . ?
O1W Cd2 O3 C15 60.7(3) . . . . ?
O4 Cd2 O3 C15 -3.1(2) . . . . ?
O9 Cd2 O3 Cd3 52.60(13) 4_665 . . 3_566 ?
O13 Cd2 O3 Cd3 -25.6(4) . . . 3_566 ?
O7 Cd2 O3 Cd3 -79.32(12) . . . 3_566 ?
O1W Cd2 O3 Cd3 -159.97(13) . . . 3_566 ?
O4 Cd2 O3 Cd3 136.27(17) . . . 3_566 ?
O3 C15 O4 Cd2 -5.5(4) . . . . ?
C12 C15 O4 Cd2 173.9(4) . . . . ?
O9 Cd2 O4 C15 104.5(3) 4_665 . . . ?
O13 Cd2 O4 C15 169.7(3) . . . . ?
O7 Cd2 O4 C15 -48.6(3) . . . . ?
O1W Cd2 O4 C15 -109.3(3) . . . . ?
O3 Cd2 O4 C15 3.2(2) . . . . ?
O6 C22 O5 Cd1 -73.3(7) . . . 3_675 ?
C19 C22 O5 Cd1 103.9(6) . . . 3_675 ?
O5 C22 O6 Cd4 1.4(5) . . . 1_654 ?
C19 C22 O6 Cd4 -175.8(3) . . . 1_654 ?
O8 C30 O7 Cd2 -8.9(4) . . . . ?
C27 C30 O7 Cd2 171.9(3) . . . . ?
O9 Cd2 O7 C30 -33.5(3) 4_665 . . . ?
O13 Cd2 O7 C30 -90.5(3) . . . . ?
O1W Cd2 O7 C30 167.8(3) . . . . ?
O3 Cd2 O7 C30 69.8(3) . . . . ?
O4 Cd2 O7 C30 109.7(3) . . . . ?
O7 C30 O8 Cd3 -74.5(6) . . . 3_566 ?
C27 C30 O8 Cd3 104.8(5) . . . 3_566 ?
O10 C37 O9 Cd2 6.3(7) . . . 4_566 ?
C34 C37 O9 Cd2 179.8(3) . . . 4_566 ?
O9 C37 O10 Cd3 8.9(7) . . . . ?
C34 C37 O10 Cd3 -164.9(3) . . . . ?
O10 Cd3 O10 C37 120.7(4) 2_456 . . . ?
O3 Cd3 O10 C37 -116.9(5) 3_566 . . . ?
O3 Cd3 O10 C37 -45.7(4) 4_566 . . . ?
O8 Cd3 O10 C37 34.1(4) 4_566 . . . ?
O8 Cd3 O10 C37 -150.1(4) 3_566 . . . ?
O12 C44 O11 Cd1 -144.1(7) . . . 3_576 ?
C41 C44 O11 Cd1 42.9(11) . . . 3_576 ?
O12 C44 O11 Cd4 3.8(4) . . . . ?
C41 C44 O11 Cd4 -169.1(4) . . . . ?
O6 Cd4 O11 C44 133.3(3) 1_456 . . . ?
O2 Cd4 O11 C44 -109.6(3) 4_576 . . . ?
O14 Cd4 O11 C44 -25.4(4) . . . . ?
O12 Cd4 O11 C44 -2.4(3) . . . . ?
O2W Cd4 O11 C44 54.7(3) . . . . ?
O6 Cd4 O11 Cd1 -57.88(16) 1_456 . . 3_576 ?
O2 Cd4 O11 Cd1 59.28(14) 4_576 . . 3_576 ?
O14 Cd4 O11 Cd1 143.45(17) . . . 3_576 ?
O12 Cd4 O11 Cd1 166.4(2) . . . 3_576 ?
O2W Cd4 O11 Cd1 -136.46(13) . . . 3_576 ?
O11 C44 O12 Cd4 -4.0(4) . . . . ?
C41 C44 O12 Cd4 168.9(4) . . . . ?
O6 Cd4 O12 C44 -70.6(4) 1_456 . . . ?
O2 Cd4 O12 C44 83.9(3) 4_576 . . . ?
O14 Cd4 O12 C44 169.8(3) . . . . ?
O2W Cd4 O12 C44 -109.8(3) . . . . ?
O11 Cd4 O12 C44 2.5(3) . . . . ?
N1 C45 O13 Cd2 174.6(3) . . . . ?
O9 Cd2 O13 C45 139.3(4) 4_665 . . . ?
O7 Cd2 O13 C45 -81.3(4) . . . . ?
O1W Cd2 O13 C45 -3.4(4) . . . . ?
O3 Cd2 O13 C45 -137.7(4) . . . . ?
O4 Cd2 O13 C45 70.4(5) . . . . ?
N2 C48 O14 Cd4 168.8(3) . . . . ?
O6 Cd4 O14 C48 98.9(3) 1_456 . . . ?
O2 Cd4 O14 C48 -15.8(3) 4_576 . . . ?
O12 Cd4 O14 C48 -120.4(3) . . . . ?
O2W Cd4 O14 C48 175.4(3) . . . . ?
O11 Cd4 O14 C48 -102.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.891
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.108
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1444099'
_audit_update_record             
;
2015-12-23 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H34 Cd3 N2 O12'
_chemical_formula_sum            'C54 H34 Cd3 N2 O12'
_chemical_formula_weight         1240.03

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           Monoclinic
_symmetry_space_group_name_H-M   'P2/n  '
_symmetry_space_group_name_Hall  '-P 2yac '

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

_cell_length_a                   13.3405(13)
_cell_length_b                   9.3835(12)
_cell_length_c                   23.3073(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.221(3)
_cell_angle_gamma                90.00
_cell_volume                     2909.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    4349
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      22.93

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    1.142
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4662
_exptl_absorpt_correction_T_max  0.5442
_exptl_absorpt_process_details   'SADABS; Bruker, 2004'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD '
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17942
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6342
_reflns_number_gt                5253
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2004)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2004'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  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. 
;

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 0.043 0.750 60 2 ' '
2 0.750 -0.044 0.250 60 2 ' '
3 0.681 0.250 0.442 6 0 ' '
4 0.819 0.250 0.058 6 0 ' '
5 0.008 0.324 0.258 8 1 ' '
6 0.492 0.324 0.242 8 1 ' '
7 0.508 0.676 0.758 8 1 ' '
8 0.992 0.676 0.742 8 1 ' '
9 0.181 0.750 0.942 6 0 ' '
10 0.319 0.750 0.558 6 0 ' '

_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)+(0.07P)²+1.88P] 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_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6342
_refine_ls_number_parameters     323
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1274
_refine_ls_wR_factor_gt          0.1262
_refine_ls_goodness_of_fit_ref   0.887
_refine_ls_restrained_S_all      0.887
_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
C1 C 0.5559(3) 0.2778(6) 0.6898(2) 0.0694(12) Uani 1 1 d . . .
H1 H 0.5547 0.3717 0.7082 0.083 Uiso 1 1 calc R . .
C2 C 0.6434(4) 0.2745(5) 0.64977(19) 0.0655(10) Uani 1 1 d . . .
C3 C 0.6447(4) 0.1883(5) 0.6027(2) 0.0750(13) Uani 1 1 d . . .
H3 H 0.5921 0.1251 0.5939 0.090 Uiso 1 1 calc R . .
C4 C 0.7266(4) 0.1952(6) 0.5671(2) 0.0772(13) Uani 1 1 d . . .
H4 H 0.7281 0.1349 0.5355 0.093 Uiso 1 1 calc R . .
C5 C 0.8031(3) 0.2902(5) 0.5791(2) 0.0641(10) Uani 1 1 d . . .
C6 C 0.8025(4) 0.3743(6) 0.6276(2) 0.0777(14) Uani 1 1 d . . .
H6 H 0.8558 0.4358 0.6373 0.093 Uiso 1 1 calc R . .
C7 C 0.7212(4) 0.3667(6) 0.6624(2) 0.0777(14) Uani 1 1 d . . .
H7 H 0.7202 0.4252 0.6946 0.093 Uiso 1 1 calc R . .
C8 C 0.8839(4) 0.3053(5) 0.5385(2) 0.0635(10) Uani 1 1 d . . .
C9 C 0.4552(4) 0.2543(5) 0.6551(2) 0.0676(11) Uani 1 1 d . . .
C10 C 0.4011(4) 0.3689(6) 0.6378(2) 0.0782(14) Uani 1 1 d . . .
H10 H 0.4187 0.4549 0.6506 0.094 Uiso 1 1 d R . .
C11 C 0.3070(4) 0.3573(6) 0.6038(2) 0.0782(14) Uani 1 1 d . . .
H11 H 0.2702 0.4384 0.5929 0.094 Uiso 1 1 calc R . .
C12 C 0.2732(4) 0.2268(5) 0.5880(2) 0.0672(11) Uani 1 1 d . . .
C13 C 0.3258(4) 0.1068(6) 0.6054(2) 0.0728(13) Uani 1 1 d . . .
H13 H 0.3004 0.0171 0.5955 0.087 Uiso 1 1 calc R . .
C14 C 0.4185(4) 0.1197(6) 0.6381(2) 0.0760(14) Uani 1 1 d . . .
H14 H 0.4555 0.0385 0.6485 0.091 Uiso 1 1 calc R . .
C15 C 0.1804(4) 0.2091(5) 0.5473(2) 0.0676(11) Uani 1 1 d . . .
C16 C 0.5712(3) 0.1611(5) 0.7380(2) 0.0651(10) Uani 1 1 d . . .
C17 C 0.6259(4) 0.0393(5) 0.7344(2) 0.0683(11) Uani 1 1 d . . .
H17 H 0.6629 0.0252 0.7026 0.082 Uiso 1 1 calc R . .
C18 C 0.6279(4) -0.0658(6) 0.7776(2) 0.0745(13) Uani 1 1 d . . .
H18 H 0.6626 -0.1507 0.7737 0.089 Uiso 1 1 calc R . .
C19 C 0.5765(4) -0.0391(6) 0.8262(2) 0.0689(11) Uani 1 1 d . . .
C20 C 0.5212(4) 0.0831(6) 0.8317(2) 0.0751(13) Uani 1 1 d . . .
H20 H 0.4863 0.0989 0.8642 0.090 Uiso 1 1 calc R . .
C21 C 0.5187(4) 0.1818(5) 0.7877(2) 0.0685(11) Uani 1 1 d . . .
H21 H 0.4812 0.2646 0.7910 0.082 Uiso 1 1 calc R . .
C22 C 0.5820(4) -0.1460(5) 0.8739(2) 0.0700(11) Uani 1 1 d . . .
C23 C 0.9049(4) 0.4924(6) 0.3472(2) 0.0724(13) Uani 1 1 d . . .
H23 H 0.9457 0.5698 0.3577 0.087 Uiso 1 1 calc R . .
C24 C 0.8386(4) 0.4950(6) 0.2960(2) 0.0745(13) Uani 1 1 d . . .
H24 H 0.8357 0.5784 0.2743 0.089 Uiso 1 1 calc R . .
C25 C 0.7819(4) 0.3891(6) 0.2775(2) 0.0709(12) Uani 1 1 d . . .
C26 C 0.7858(4) 0.2642(6) 0.3137(2) 0.0743(13) Uani 1 1 d . . .
H26 H 0.7469 0.1844 0.3040 0.089 Uiso 1 1 calc R . .
C27 C 0.8467(4) 0.2667(6) 0.3615(2) 0.0751(13) Uani 1 1 d . . .
H27 H 0.8485 0.1863 0.3849 0.090 Uiso 1 1 calc R . .
Cd1 Cd 1.02780(2) 0.34841(3) 0.454130(12) 0.05572(11) Uani 1 1 d . . .
Cd2 Cd 1.0000 0.0000 0.5000 0.05692(13) Uani 1 2 d S . .
N1 N 0.9058(4) 0.3768(5) 0.37837(19) 0.0786(12) Uani 1 1 d . . .
O2 O 0.9387(3) 0.4139(4) 0.54132(14) 0.0692(8) Uani 1 1 d . . .
O3 O 0.9011(2) 0.2045(4) 0.50489(13) 0.0654(7) Uani 1 1 d . . .
O4 O 0.1580(2) 0.3189(3) 0.51548(13) 0.0619(7) Uani 1 1 d . . .
O5 O 0.1285(3) 0.1002(4) 0.54932(16) 0.0805(10) Uani 1 1 d . . .
O6 O 0.6161(3) -0.2672(4) 0.86841(15) 0.0745(9) Uani 1 1 d . . .
O7 O 0.5370(3) -0.1091(4) 0.92056(16) 0.0776(9) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C9 1.532(6) . ?
C1 C2 1.547(6) . ?
C1 C16 1.572(7) . ?
C1 H1 0.9800 . ?
C2 C3 1.364(6) . ?
C2 C7 1.367(6) . ?
C3 C4 1.420(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(7) . ?
C5 C8 1.492(6) . ?
C6 C7 1.403(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O2 1.253(6) . ?
C8 O3 1.260(5) . ?
C9 C10 1.341(7) . ?
C9 C14 1.401(7) . ?
C10 C11 1.438(6) . ?
C10 H10 0.8864 . ?
C11 C12 1.347(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.372(7) . ?
C12 C15 1.513(6) . ?
C13 C14 1.409(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O5 1.237(6) . ?
C15 O4 1.291(6) . ?
C16 C17 1.361(7) . ?
C16 C21 1.411(6) . ?
C17 C18 1.408(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(7) . ?
C19 C22 1.496(6) . ?
C20 C21 1.380(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O6 1.235(6) . ?
C22 O7 1.325(6) . ?
C23 N1 1.305(6) . ?
C23 C24 1.433(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.303(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.443(6) . ?
C25 C25 1.484(8) 2_655 ?
C26 C27 1.330(6) . ?
C26 H26 0.9300 . ?
C27 N1 1.340(6) . ?
C27 H27 0.9300 . ?
Cd1 O4 2.185(3) 1_655 ?
Cd1 O2 2.275(4) 3_766 ?
Cd1 N1 2.327(4) . ?
Cd1 O7 2.384(4) 4_655 ?
Cd1 O2 2.505(3) . ?
Cd1 O6 2.512(3) 4_655 ?
Cd1 O3 2.525(3) . ?
Cd1 Cd2 3.4681(5) . ?
Cd2 O7 2.203(4) 4_655 ?
Cd2 O7 2.203(4) 2_656 ?
Cd2 O5 2.204(4) 3_656 ?
Cd2 O5 2.204(4) 1_655 ?
Cd2 O3 2.336(3) . ?
Cd2 O3 2.336(3) 3_756 ?
Cd2 Cd1 3.4680(5) 3_756 ?
O2 Cd1 2.275(4) 3_766 ?
O4 Cd1 2.185(3) 1_455 ?
O5 Cd2 2.203(4) 1_455 ?
O6 Cd1 2.512(3) 4_556 ?
O7 Cd2 2.203(4) 2_656 ?
O7 Cd1 2.384(4) 4_556 ?

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
C9 C1 C2 110.5(4) . . ?
C9 C1 C16 109.9(4) . . ?
C2 C1 C16 110.6(4) . . ?
C9 C1 H1 108.6 . . ?
C2 C1 H1 108.6 . . ?
C16 C1 H1 108.6 . . ?
C3 C2 C7 119.6(4) . . ?
C3 C2 C1 123.5(4) . . ?
C7 C2 C1 116.9(4) . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.3(5) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 C8 119.7(4) . . ?
C6 C5 C8 120.9(4) . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 121.0(5) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
O2 C8 O3 120.8(4) . . ?
O2 C8 C5 119.3(4) . . ?
O3 C8 C5 119.7(4) . . ?
C10 C9 C14 117.9(4) . . ?
C10 C9 C1 118.4(5) . . ?
C14 C9 C1 123.6(5) . . ?
C9 C10 C11 122.3(5) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 116.9 . . ?
C12 C11 C10 118.7(5) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C11 C12 C13 120.8(5) . . ?
C11 C12 C15 120.9(5) . . ?
C13 C12 C15 118.2(4) . . ?
C12 C13 C14 119.9(5) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.3(5) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
O5 C15 O4 125.1(5) . . ?
O5 C15 C12 120.0(4) . . ?
O4 C15 C12 114.6(4) . . ?
C17 C16 C21 117.8(5) . . ?
C17 C16 C1 125.7(4) . . ?
C21 C16 C1 116.4(4) . . ?
C16 C17 C18 121.7(5) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C19 C18 C17 118.2(5) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
C20 C19 C18 121.8(5) . . ?
C20 C19 C22 119.2(5) . . ?
C18 C19 C22 119.1(5) . . ?
C19 C20 C21 118.3(5) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C20 C21 C16 122.1(5) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
O6 C22 O7 121.2(5) . . ?
O6 C22 C19 122.5(5) . . ?
O7 C22 C19 115.8(4) . . ?
N1 C23 C24 117.2(4) . . ?
N1 C23 H23 121.4 . . ?
C24 C23 H23 121.4 . . ?
C25 C24 C23 124.8(5) . . ?
C25 C24 H24 117.6 . . ?
C23 C24 H24 117.6 . . ?
C24 C25 C26 115.5(4) . . ?
C24 C25 C25 124.6(4) . 2_655 ?
C26 C25 C25 119.9(3) . 2_655 ?
C27 C26 C25 118.0(5) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C26 C27 N1 124.6(5) . . ?
C26 C27 H27 117.7 . . ?
N1 C27 H27 117.7 . . ?
O4 Cd1 O2 87.12(12) 1_655 3_766 ?
O4 Cd1 N1 171.56(15) 1_655 . ?
O2 Cd1 N1 92.71(14) 3_766 . ?
O4 Cd1 O7 92.16(12) 1_655 4_655 ?
O2 Cd1 O7 157.49(13) 3_766 4_655 ?
N1 Cd1 O7 84.76(15) . 4_655 ?
O4 Cd1 O2 84.39(12) 1_655 . ?
O2 Cd1 O2 79.92(12) 3_766 . ?
N1 Cd1 O2 103.90(16) . . ?
O7 Cd1 O2 122.42(13) 4_655 . ?
O4 Cd1 O6 94.88(12) 1_655 4_655 ?
O2 Cd1 O6 103.44(12) 3_766 4_655 ?
N1 Cd1 O6 76.95(16) . 4_655 ?
O7 Cd1 O6 54.17(13) 4_655 4_655 ?
O2 Cd1 O6 176.53(11) . 4_655 ?
O4 Cd1 O3 98.80(11) 1_655 . ?
O2 Cd1 O3 129.67(12) 3_766 . ?
N1 Cd1 O3 87.81(14) . . ?
O7 Cd1 O3 72.68(12) 4_655 . ?
O2 Cd1 O3 51.47(11) . . ?
O6 Cd1 O3 125.44(11) 4_655 . ?
O4 Cd1 Cd2 77.10(8) 1_655 . ?
O2 Cd1 Cd2 159.17(9) 3_766 . ?
N1 Cd1 Cd2 104.89(11) . . ?
O7 Cd1 Cd2 38.96(9) 4_655 . ?
O2 Cd1 Cd2 85.03(8) . . ?
O6 Cd1 Cd2 91.50(8) 4_655 . ?
O3 Cd1 Cd2 42.34(8) . . ?
O7 Cd2 O7 180.000(1) 4_655 2_656 ?
O7 Cd2 O5 88.48(14) 4_655 3_656 ?
O7 Cd2 O5 91.52(14) 2_656 3_656 ?
O7 Cd2 O5 91.52(14) 4_655 1_655 ?
O7 Cd2 O5 88.48(14) 2_656 1_655 ?
O5 Cd2 O5 180.00(17) 3_656 1_655 ?
O7 Cd2 O3 79.72(12) 4_655 . ?
O7 Cd2 O3 100.28(12) 2_656 . ?
O5 Cd2 O3 87.43(13) 3_656 . ?
O5 Cd2 O3 92.57(13) 1_655 . ?
O7 Cd2 O3 100.28(12) 4_655 3_756 ?
O7 Cd2 O3 79.72(12) 2_656 3_756 ?
O5 Cd2 O3 92.57(13) 3_656 3_756 ?
O5 Cd2 O3 87.43(13) 1_655 3_756 ?
O3 Cd2 O3 179.998(1) . 3_756 ?
O7 Cd2 Cd1 137.11(9) 4_655 3_756 ?
O7 Cd2 Cd1 42.89(10) 2_656 3_756 ?
O5 Cd2 Cd1 70.24(9) 3_656 3_756 ?
O5 Cd2 Cd1 109.76(9) 1_655 3_756 ?
O3 Cd2 Cd1 133.29(8) . 3_756 ?
O3 Cd2 Cd1 46.71(8) 3_756 3_756 ?
O7 Cd2 Cd1 42.89(9) 4_655 . ?
O7 Cd2 Cd1 137.11(10) 2_656 . ?
O5 Cd2 Cd1 109.76(9) 3_656 . ?
O5 Cd2 Cd1 70.24(9) 1_655 . ?
O3 Cd2 Cd1 46.71(8) . . ?
O3 Cd2 Cd1 133.29(8) 3_756 . ?
Cd1 Cd2 Cd1 179.999(1) 3_756 . ?
C23 N1 C27 119.8(4) . . ?
C23 N1 Cd1 119.6(3) . . ?
C27 N1 Cd1 119.8(3) . . ?
C8 O2 Cd1 155.7(3) . 3_766 ?
C8 O2 Cd1 93.9(3) . . ?
Cd1 O2 Cd1 100.08(12) 3_766 . ?
C8 O3 Cd2 141.0(3) . . ?
C8 O3 Cd1 92.8(3) . . ?
Cd2 O3 Cd1 90.95(11) . . ?
C15 O4 Cd1 128.0(3) . 1_455 ?
C15 O5 Cd2 138.4(3) . 1_455 ?
C22 O6 Cd1 89.9(3) . 4_556 ?
C22 O7 Cd2 162.4(4) . 2_656 ?
C22 O7 Cd1 93.5(3) . 4_556 ?
Cd2 O7 Cd1 98.15(13) 2_656 4_556 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 C1 C2 C3 -35.0(7) . . . . ?
C16 C1 C2 C3 87.0(6) . . . . ?
C9 C1 C2 C7 143.2(5) . . . . ?
C16 C1 C2 C7 -94.8(6) . . . . ?
C7 C2 C3 C4 -0.2(9) . . . . ?
C1 C2 C3 C4 177.9(5) . . . . ?
C2 C3 C4 C5 -1.4(9) . . . . ?
C3 C4 C5 C6 3.1(9) . . . . ?
C3 C4 C5 C8 -174.6(5) . . . . ?
C4 C5 C6 C7 -3.2(9) . . . . ?
C8 C5 C6 C7 174.5(5) . . . . ?
C3 C2 C7 C6 0.2(9) . . . . ?
C1 C2 C7 C6 -178.1(5) . . . . ?
C5 C6 C7 C2 1.6(10) . . . . ?
C4 C5 C8 O2 162.3(5) . . . . ?
C6 C5 C8 O2 -15.4(8) . . . . ?
C4 C5 C8 O3 -23.1(7) . . . . ?
C6 C5 C8 O3 159.2(5) . . . . ?
C2 C1 C9 C10 -95.7(6) . . . . ?
C16 C1 C9 C10 141.9(5) . . . . ?
C2 C1 C9 C14 81.3(6) . . . . ?
C16 C1 C9 C14 -41.1(7) . . . . ?
C14 C9 C10 C11 1.2(9) . . . . ?
C1 C9 C10 C11 178.4(5) . . . . ?
C9 C10 C11 C12 -1.2(9) . . . . ?
C10 C11 C12 C13 1.9(9) . . . . ?
C10 C11 C12 C15 -173.6(5) . . . . ?
C11 C12 C13 C14 -2.6(9) . . . . ?
C15 C12 C13 C14 173.0(5) . . . . ?
C10 C9 C14 C13 -1.9(9) . . . . ?
C1 C9 C14 C13 -178.9(5) . . . . ?
C12 C13 C14 C9 2.6(9) . . . . ?
C11 C12 C15 O5 -152.8(6) . . . . ?
C13 C12 C15 O5 31.7(8) . . . . ?
C11 C12 C15 O4 21.8(8) . . . . ?
C13 C12 C15 O4 -153.8(5) . . . . ?
C9 C1 C16 C17 97.6(6) . . . . ?
C2 C1 C16 C17 -24.7(7) . . . . ?
C9 C1 C16 C21 -78.6(6) . . . . ?
C2 C1 C16 C21 159.2(4) . . . . ?
C21 C16 C17 C18 2.2(8) . . . . ?
C1 C16 C17 C18 -174.0(5) . . . . ?
C16 C17 C18 C19 -3.4(8) . . . . ?
C17 C18 C19 C20 2.8(9) . . . . ?
C17 C18 C19 C22 -176.9(5) . . . . ?
C18 C19 C20 C21 -1.0(9) . . . . ?
C22 C19 C20 C21 178.7(5) . . . . ?
C19 C20 C21 C16 -0.3(9) . . . . ?
C17 C16 C21 C20 -0.3(8) . . . . ?
C1 C16 C21 C20 176.2(5) . . . . ?
C20 C19 C22 O6 168.0(5) . . . . ?
C18 C19 C22 O6 -12.3(8) . . . . ?
C20 C19 C22 O7 -4.2(8) . . . . ?
C18 C19 C22 O7 175.5(5) . . . . ?
N1 C23 C24 C25 -2.4(10) . . . . ?
C23 C24 C25 C26 2.5(9) . . . . ?
C23 C24 C25 C25 -176.0(6) . . . 2_655 ?
C24 C25 C26 C27 -1.0(9) . . . . ?
C25 C25 C26 C27 177.6(7) 2_655 . . . ?
C25 C26 C27 N1 -0.6(10) . . . . ?
O4 Cd1 Cd2 O7 -110.17(17) 1_655 . . 4_655 ?
O2 Cd1 Cd2 O7 -151.8(3) 3_766 . . 4_655 ?
N1 Cd1 Cd2 O7 61.4(2) . . . 4_655 ?
O2 Cd1 Cd2 O7 164.46(17) . . . 4_655 ?
O6 Cd1 Cd2 O7 -15.51(17) 4_655 . . 4_655 ?
O3 Cd1 Cd2 O7 130.85(18) . . . 4_655 ?
O4 Cd1 Cd2 O7 69.83(17) 1_655 . . 2_656 ?
O2 Cd1 Cd2 O7 28.2(3) 3_766 . . 2_656 ?
N1 Cd1 Cd2 O7 -118.6(2) . . . 2_656 ?
O7 Cd1 Cd2 O7 180.0 4_655 . . 2_656 ?
O2 Cd1 Cd2 O7 -15.54(17) . . . 2_656 ?
O6 Cd1 Cd2 O7 164.49(17) 4_655 . . 2_656 ?
O3 Cd1 Cd2 O7 -49.15(18) . . . 2_656 ?
O4 Cd1 Cd2 O5 -174.83(14) 1_655 . . 3_656 ?
O2 Cd1 Cd2 O5 143.5(3) 3_766 . . 3_656 ?
N1 Cd1 Cd2 O5 -3.28(19) . . . 3_656 ?
O7 Cd1 Cd2 O5 -64.66(19) 4_655 . . 3_656 ?
O2 Cd1 Cd2 O5 99.80(15) . . . 3_656 ?
O6 Cd1 Cd2 O5 -80.17(15) 4_655 . . 3_656 ?
O3 Cd1 Cd2 O5 66.19(16) . . . 3_656 ?
O4 Cd1 Cd2 O5 5.17(14) 1_655 . . 1_655 ?
O2 Cd1 Cd2 O5 -36.5(3) 3_766 . . 1_655 ?
N1 Cd1 Cd2 O5 176.72(19) . . . 1_655 ?
O7 Cd1 Cd2 O5 115.34(19) 4_655 . . 1_655 ?
O2 Cd1 Cd2 O5 -80.20(15) . . . 1_655 ?
O6 Cd1 Cd2 O5 99.83(15) 4_655 . . 1_655 ?
O3 Cd1 Cd2 O5 -113.81(16) . . . 1_655 ?
O4 Cd1 Cd2 O3 118.98(13) 1_655 . . . ?
O2 Cd1 Cd2 O3 77.3(3) 3_766 . . . ?
N1 Cd1 Cd2 O3 -69.47(17) . . . . ?
O7 Cd1 Cd2 O3 -130.85(18) 4_655 . . . ?
O2 Cd1 Cd2 O3 33.61(13) . . . . ?
O6 Cd1 Cd2 O3 -146.36(14) 4_655 . . . ?
O4 Cd1 Cd2 O3 -61.02(13) 1_655 . . 3_756 ?
O2 Cd1 Cd2 O3 -102.7(3) 3_766 . . 3_756 ?
N1 Cd1 Cd2 O3 110.53(17) . . . 3_756 ?
O7 Cd1 Cd2 O3 49.15(18) 4_655 . . 3_756 ?
O2 Cd1 Cd2 O3 -146.39(13) . . . 3_756 ?
O6 Cd1 Cd2 O3 33.64(14) 4_655 . . 3_756 ?
O3 Cd1 Cd2 O3 180.0 . . . 3_756 ?
C24 C23 N1 Cd1 170.6(4) . . . . ?
C26 C27 N1 C23 0.7(10) . . . . ?
C26 C27 N1 Cd1 -169.2(5) . . . . ?
O2 Cd1 N1 C23 19.6(5) 3_766 . . . ?
O7 Cd1 N1 C23 -138.0(5) 4_655 . . . ?
O2 Cd1 N1 C23 99.8(5) . . . . ?
O6 Cd1 N1 C23 -83.6(5) 4_655 . . . ?
O3 Cd1 N1 C23 149.2(5) . . . . ?
Cd2 Cd1 N1 C23 -171.7(4) . . . . ?
O2 Cd1 N1 C27 -170.5(5) 3_766 . . . ?
O7 Cd1 N1 C27 31.9(5) 4_655 . . . ?
O2 Cd1 N1 C27 -90.2(5) . . . . ?
O6 Cd1 N1 C27 86.3(5) 4_655 . . . ?
O3 Cd1 N1 C27 -40.9(5) . . . . ?
Cd2 Cd1 N1 C27 -1.8(5) . . . . ?
O3 C8 O2 Cd1 136.1(6) . . . 3_766 ?
C5 C8 O2 Cd1 -49.3(10) . . . 3_766 ?
O3 C8 O2 Cd1 11.0(5) . . . . ?
C5 C8 O2 Cd1 -174.5(4) . . . . ?
O4 Cd1 O2 C8 -111.9(3) 1_655 . . . ?
O2 Cd1 O2 C8 160.0(4) 3_766 . . . ?
N1 Cd1 O2 C8 69.7(3) . . . . ?
O7 Cd1 O2 C8 -22.9(3) 4_655 . . . ?
O3 Cd1 O2 C8 -6.0(3) . . . . ?
Cd2 Cd1 O2 C8 -34.4(3) . . . . ?
O4 Cd1 O2 Cd1 88.06(13) 1_655 . . 3_766 ?
O2 Cd1 O2 Cd1 0.0 3_766 . . 3_766 ?
N1 Cd1 O2 Cd1 -90.32(16) . . . 3_766 ?
O7 Cd1 O2 Cd1 177.06(12) 4_655 . . 3_766 ?
O3 Cd1 O2 Cd1 -166.0(2) . . . 3_766 ?
Cd2 Cd1 O2 Cd1 165.54(11) . . . 3_766 ?
O2 C8 O3 Cd2 84.1(6) . . . . ?
C5 C8 O3 Cd2 -90.5(6) . . . . ?
O2 C8 O3 Cd1 -10.9(5) . . . . ?
C5 C8 O3 Cd1 174.6(4) . . . . ?
O7 Cd2 O3 C8 -127.1(5) 4_655 . . . ?
O7 Cd2 O3 C8 52.9(5) 2_656 . . . ?
O5 Cd2 O3 C8 144.0(5) 3_656 . . . ?
O5 Cd2 O3 C8 -36.0(5) 1_655 . . . ?
Cd1 Cd2 O3 C8 -95.6(5) . . . . ?
O7 Cd2 O3 Cd1 -31.55(12) 4_655 . . . ?
O7 Cd2 O3 Cd1 148.45(12) 2_656 . . . ?
O5 Cd2 O3 Cd1 -120.47(12) 3_656 . . . ?
O5 Cd2 O3 Cd1 59.53(12) 1_655 . . . ?
Cd1 Cd2 O3 Cd1 180.0 3_756 . . . ?
O4 Cd1 O3 C8 81.5(3) 1_655 . . . ?
O2 Cd1 O3 C8 -12.1(3) 3_766 . . . ?
N1 Cd1 O3 C8 -103.8(3) . . . . ?
O7 Cd1 O3 C8 171.0(3) 4_655 . . . ?
O2 Cd1 O3 C8 5.9(3) . . . . ?
O6 Cd1 O3 C8 -176.1(3) 4_655 . . . ?
Cd2 Cd1 O3 C8 141.1(3) . . . . ?
O4 Cd1 O3 Cd2 -59.64(12) 1_655 . . . ?
O2 Cd1 O3 Cd2 -153.21(12) 3_766 . . . ?
N1 Cd1 O3 Cd2 115.08(15) . . . . ?
O7 Cd1 O3 Cd2 29.88(11) 4_655 . . . ?
O2 Cd1 O3 Cd2 -135.18(16) . . . . ?
O6 Cd1 O3 Cd2 42.82(16) 4_655 . . . ?
O5 C15 O4 Cd1 -2.1(8) . . . 1_455 ?
C12 C15 O4 Cd1 -176.3(3) . . . 1_455 ?
O4 C15 O5 Cd2 13.7(10) . . . 1_455 ?
C12 C15 O5 Cd2 -172.4(4) . . . 1_455 ?
O7 C22 O6 Cd1 11.0(5) . . . 4_556 ?
C19 C22 O6 Cd1 -160.8(5) . . . 4_556 ?
O6 C22 O7 Cd2 119.7(10) . . . 2_656 ?
C19 C22 O7 Cd2 -67.9(13) . . . 2_656 ?
O6 C22 O7 Cd1 -11.6(5) . . . 4_556 ?
C19 C22 O7 Cd1 160.7(4) . . . 4_556 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.556
_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_7
_database_code_depnum_ccdc_archive 'CCDC 1444100'
_audit_update_record             
;
2015-12-23 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H36 Cd3 N2 O12'
_chemical_formula_sum            'C56 H36 Cd3 N2 O12'
_chemical_formula_weight         1266.07

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   'P-1   '
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3767(15)
_cell_length_b                   13.5246(18)
_cell_length_c                   14.0167(14)
_cell_angle_alpha                63.182(3)
_cell_angle_beta                 89.797(3)
_cell_angle_gamma                73.3358(14)
_cell_volume                     1503.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    1475
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      14.28

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             626
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7618
_exptl_absorpt_correction_T_max  0.8090
_exptl_absorpt_process_details   'SADABS; Bruker, 2004'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27686
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         27.00
_reflns_number_total             6549
_reflns_number_gt                5430
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2004)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2004'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  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. 
;

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.023 0.023 0.500 431 44 ' '

_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)+(0.05P)²+0.22P] 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         6549
_refine_ls_number_parameters     331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_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
C1 C 0.0590(4) 0.2925(3) 0.4054(3) 0.0351(7) Uani 1 1 d . . .
H1 H -0.0507 0.3143 0.4011 0.042 Uiso 1 1 calc R . .
C2 C 0.1032(4) 0.2137(3) 0.3526(3) 0.0345(7) Uani 1 1 d . . .
C3 C 0.2335(5) 0.1249(4) 0.3820(4) 0.0538(11) Uani 1 1 d . . .
H3 H 0.2998 0.1063 0.4412 0.065 Uiso 1 1 calc R . .
C4 C 0.2714(5) 0.0605(4) 0.3264(3) 0.0522(12) Uani 1 1 d . . .
H4 H 0.3621 -0.0001 0.3482 0.063 Uiso 1 1 calc R . .
C5 C 0.1744(4) 0.0868(3) 0.2389(3) 0.0350(7) Uani 1 1 d . . .
C6 C 0.0396(5) 0.1765(3) 0.2094(3) 0.0449(9) Uani 1 1 d . . .
H6 H -0.0277 0.1944 0.1510 0.054 Uiso 1 1 calc R . .
C7 C 0.0036(5) 0.2396(4) 0.2656(4) 0.0513(10) Uani 1 1 d . . .
H7 H -0.0876 0.2995 0.2450 0.062 Uiso 1 1 calc R . .
C8 C 0.2165(4) 0.0212(3) 0.1734(3) 0.0343(7) Uani 1 1 d . . .
C9 C 0.1228(4) 0.2228(3) 0.5268(2) 0.0263(6) Uani 1 1 d . . .
C10 C 0.0505(4) 0.1490(3) 0.5959(3) 0.0353(7) Uani 1 1 d . . .
H10 H -0.0359 0.1430 0.5696 0.042 Uiso 1 1 calc R . .
C11 C 0.1079(4) 0.0844(3) 0.7040(3) 0.0358(7) Uani 1 1 d . . .
H11 H 0.0595 0.0340 0.7500 0.043 Uiso 1 1 calc R . .
C12 C 0.2352(4) 0.0915(3) 0.7468(3) 0.0302(6) Uani 1 1 d . . .
C13 C 0.3034(4) 0.1669(3) 0.6759(3) 0.0356(7) Uani 1 1 d . . .
H13 H 0.3890 0.1738 0.7022 0.043 Uiso 1 1 calc R . .
C14 C 0.2490(4) 0.2324(3) 0.5670(3) 0.0316(7) Uani 1 1 d . . .
H14 H 0.2973 0.2828 0.5209 0.038 Uiso 1 1 calc R . .
C15 C 0.2864(4) 0.0249(3) 0.8639(3) 0.0288(6) Uani 1 1 d . . .
C16 C 0.0938(4) 0.4032(3) 0.3486(3) 0.0346(7) Uani 1 1 d . . .
C17 C 0.0066(4) 0.5016(4) 0.3549(3) 0.0422(8) Uani 1 1 d . . .
H17 H -0.0710 0.4962 0.3965 0.051 Uiso 1 1 calc R . .
C18 C 0.0340(4) 0.6100(3) 0.2989(3) 0.0400(8) Uani 1 1 d . . .
H18 H -0.0284 0.6753 0.3022 0.048 Uiso 1 1 calc R . .
C19 C 0.1499(4) 0.6205(3) 0.2403(3) 0.0362(7) Uani 1 1 d . . .
C20 C 0.2446(5) 0.5188(4) 0.2399(4) 0.0471(10) Uani 1 1 d . . .
H20 H 0.3287 0.5217 0.2046 0.056 Uiso 1 1 calc R . .
C21 C 0.2132(4) 0.4145(3) 0.2917(3) 0.0402(8) Uani 1 1 d . . .
H21 H 0.2754 0.3494 0.2880 0.048 Uiso 1 1 calc R . .
C22 C 0.1735(4) 0.7364(3) 0.1740(3) 0.0349(7) Uani 1 1 d . . .
C45 C 0.7367(5) -0.2648(4) 0.0772(4) 0.0501(10) Uani 1 1 d . . .
H45 H 0.7653 -0.2177 0.1002 0.060 Uiso 1 1 calc R . .
C46 C 0.8475(4) -0.3438(4) 0.0596(4) 0.0507(11) Uani 1 1 d . . .
H46 H 0.9478 -0.3511 0.0738 0.061 Uiso 1 1 calc R . .
C47 C 0.8127(4) -0.4107(4) 0.0221(4) 0.0441(9) Uani 1 1 d . . .
C48 C 0.6582(5) -0.3851(5) -0.0081(5) 0.0651(14) Uani 1 1 d . . .
H48 H 0.6259 -0.4205 -0.0434 0.078 Uiso 1 1 calc R . .
C49 C 0.5590(6) -0.3089(5) 0.0150(5) 0.0690(15) Uani 1 1 d . . .
H49 H 0.4574 -0.2943 -0.0042 0.083 Uiso 1 1 calc R . .
C50 C 0.9276(4) -0.4936(4) -0.0027(4) 0.0466(10) Uani 1 1 d . . .
H50 H 0.8947 -0.5404 -0.0238 0.056 Uiso 1 1 calc R . .
Cd1 Cd 0.40094(3) -0.11913(2) 0.08434(2) 0.03501(8) Uani 1 1 d . . .
Cd2 Cd 0.0000 0.0000 0.0000 0.03302(9) Uani 1 2 d S . .
N1 N 0.5945(4) -0.2517(3) 0.0636(3) 0.0461(8) Uani 1 1 d . . .
O1 O 0.3349(3) -0.0630(3) 0.2090(3) 0.0500(8) Uani 1 1 d . . .
O2 O 0.1316(4) 0.0574(3) 0.0876(2) 0.0464(7) Uani 1 1 d . . .
O3 O 0.2234(3) -0.0465(2) 0.9265(2) 0.0351(5) Uani 1 1 d . . .
O4 O 0.3978(3) 0.0318(2) 0.90491(19) 0.0348(5) Uani 1 1 d . . .
O5 O 0.0560(3) 0.8217(2) 0.1360(2) 0.0399(6) Uani 1 1 d . . .
O6 O 0.3051(3) 0.7332(2) 0.1600(2) 0.0470(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C16 1.477(5) . ?
C1 C2 1.519(5) . ?
C1 C9 1.542(4) . ?
C1 H1 0.9800 . ?
C2 C3 1.349(6) . ?
C2 C7 1.386(5) . ?
C3 C4 1.387(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(6) . ?
C5 C8 1.522(4) . ?
C6 C7 1.379(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 O1 1.243(5) . ?
C8 O2 1.253(5) . ?
C9 C14 1.375(4) . ?
C9 C10 1.380(4) . ?
C10 C11 1.375(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.385(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(5) . ?
C12 C15 1.469(4) . ?
C13 C14 1.379(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 O4 1.240(4) . ?
C15 O3 1.269(4) . ?
C16 C21 1.377(5) . ?
C16 C17 1.388(5) . ?
C17 C18 1.418(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.360(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.410(5) . ?
C19 C22 1.501(5) . ?
C20 C21 1.383(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 O6 1.241(4) . ?
C22 O5 1.244(4) . ?
C45 N1 1.297(5) . ?
C45 C46 1.371(5) . ?
C45 H45 0.9300 . ?
C46 C47 1.343(6) . ?
C46 H46 0.9300 . ?
C47 C48 1.408(6) . ?
C47 C50 1.481(5) . ?
C48 C49 1.334(6) . ?
C48 H48 0.9300 . ?
C49 N1 1.340(7) . ?
C49 H49 0.9300 . ?
C50 C50 1.317(8) 2_745 ?
C50 H50 0.9300 . ?
Cd1 O1 2.222(3) . ?
Cd1 O6 2.243(3) 1_545 ?
Cd1 N1 2.279(3) . ?
Cd1 O3 2.400(3) 1_554 ?
Cd1 O4 2.414(2) 1_554 ?
Cd1 O4 2.533(3) 2_656 ?
Cd2 O5 2.204(2) 2_565 ?
Cd2 O5 2.204(2) 1_545 ?
Cd2 O2 2.248(3) 2 ?
Cd2 O2 2.248(3) . ?
Cd2 O3 2.379(2) 2_556 ?
Cd2 O3 2.379(2) 1_554 ?
O3 Cd2 2.379(2) 1_556 ?
O3 Cd1 2.400(3) 1_556 ?
O4 Cd1 2.414(2) 1_556 ?
O4 Cd1 2.533(3) 2_656 ?
O5 Cd2 2.204(2) 1_565 ?
O6 Cd1 2.243(3) 1_565 ?

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
C16 C1 C2 114.0(3) . . ?
C16 C1 C9 113.6(3) . . ?
C2 C1 C9 110.1(3) . . ?
C16 C1 H1 106.2 . . ?
C2 C1 H1 106.2 . . ?
C9 C1 H1 106.2 . . ?
C3 C2 C7 118.7(4) . . ?
C3 C2 C1 124.7(3) . . ?
C7 C2 C1 116.5(3) . . ?
C2 C3 C4 122.0(4) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 C8 120.7(4) . . ?
C6 C5 C8 120.6(3) . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
O1 C8 O2 125.5(3) . . ?
O1 C8 C5 116.6(3) . . ?
O2 C8 C5 117.9(4) . . ?
C14 C9 C10 119.9(3) . . ?
C14 C9 C1 121.7(3) . . ?
C10 C9 C1 118.5(3) . . ?
C11 C10 C9 119.1(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 122.4(3) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C13 C12 C11 116.9(3) . . ?
C13 C12 C15 123.2(3) . . ?
C11 C12 C15 119.8(3) . . ?
C12 C13 C14 122.1(3) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C9 C14 C13 119.6(3) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
O4 C15 O3 117.2(3) . . ?
O4 C15 C12 121.3(3) . . ?
O3 C15 C12 121.4(3) . . ?
C21 C16 C17 116.7(3) . . ?
C21 C16 C1 123.6(3) . . ?
C17 C16 C1 119.6(3) . . ?
C16 C17 C18 121.1(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 117.6(4) . . ?
C18 C19 C22 121.9(3) . . ?
C20 C19 C22 120.5(3) . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C16 C21 C20 122.7(3) . . ?
C16 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
O6 C22 O5 129.3(4) . . ?
O6 C22 C19 115.9(3) . . ?
O5 C22 C19 114.7(3) . . ?
N1 C45 C46 123.9(4) . . ?
N1 C45 H45 118.0 . . ?
C46 C45 H45 118.0 . . ?
C47 C46 C45 120.7(4) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 115.6(4) . . ?
C46 C47 C50 122.8(4) . . ?
C48 C47 C50 120.9(4) . . ?
C49 C48 C47 118.7(5) . . ?
C49 C48 H48 120.7 . . ?
C47 C48 H48 120.7 . . ?
C48 C49 N1 125.1(5) . . ?
C48 C49 H49 117.5 . . ?
N1 C49 H49 117.5 . . ?
C50 C50 C47 125.3(5) 2_745 . ?
C50 C50 H50 117.3 2_745 . ?
C47 C50 H50 117.3 . . ?
O1 Cd1 O6 91.93(12) . 1_545 ?
O1 Cd1 N1 138.34(13) . . ?
O6 Cd1 N1 84.64(11) 1_545 . ?
O1 Cd1 O3 119.40(10) . 1_554 ?
O6 Cd1 O3 86.26(10) 1_545 1_554 ?
N1 Cd1 O3 101.83(12) . 1_554 ?
O1 Cd1 O4 117.09(11) . 1_554 ?
O6 Cd1 O4 137.26(10) 1_545 1_554 ?
N1 Cd1 O4 91.61(11) . 1_554 ?
O3 Cd1 O4 52.83(9) 1_554 1_554 ?
O1 Cd1 O4 77.82(9) . 2_656 ?
O6 Cd1 O4 148.45(10) 1_545 2_656 ?
N1 Cd1 O4 83.75(11) . 2_656 ?
O3 Cd1 O4 124.84(8) 1_554 2_656 ?
O4 Cd1 O4 72.36(10) 1_554 2_656 ?
O5 Cd2 O5 180.0(2) 2_565 1_545 ?
O5 Cd2 O2 93.21(11) 2_565 2 ?
O5 Cd2 O2 86.79(11) 1_545 2 ?
O5 Cd2 O2 86.79(11) 2_565 . ?
O5 Cd2 O2 93.21(11) 1_545 . ?
O2 Cd2 O2 180.0 2 . ?
O5 Cd2 O3 93.27(9) 2_565 2_556 ?
O5 Cd2 O3 86.73(9) 1_545 2_556 ?
O2 Cd2 O3 86.04(10) 2 2_556 ?
O2 Cd2 O3 93.95(10) . 2_556 ?
O5 Cd2 O3 86.73(9) 2_565 1_554 ?
O5 Cd2 O3 93.27(9) 1_545 1_554 ?
O2 Cd2 O3 93.96(10) 2 1_554 ?
O2 Cd2 O3 86.05(10) . 1_554 ?
O3 Cd2 O3 180.00(13) 2_556 1_554 ?
C45 N1 C49 114.9(4) . . ?
C45 N1 Cd1 126.8(3) . . ?
C49 N1 Cd1 117.3(3) . . ?
C8 O1 Cd1 110.3(2) . . ?
C8 O2 Cd2 142.7(3) . . ?
C15 O3 Cd2 126.6(2) . 1_556 ?
C15 O3 Cd1 94.9(2) . 1_556 ?
Cd2 O3 Cd1 97.78(9) 1_556 1_556 ?
C15 O4 Cd1 95.0(2) . 1_556 ?
C15 O4 Cd1 156.8(2) . 2_656 ?
Cd1 O4 Cd1 107.64(10) 1_556 2_656 ?
C22 O5 Cd2 133.2(3) . 1_565 ?
C22 O6 Cd1 129.4(2) . 1_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 C1 C2 C3 95.7(5) . . . . ?
C9 C1 C2 C3 -33.3(5) . . . . ?
C16 C1 C2 C7 -81.6(4) . . . . ?
C9 C1 C2 C7 149.4(4) . . . . ?
C7 C2 C3 C4 1.2(7) . . . . ?
C1 C2 C3 C4 -176.0(4) . . . . ?
C2 C3 C4 C5 -0.2(8) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C3 C4 C5 C8 177.2(4) . . . . ?
C4 C5 C6 C7 0.9(6) . . . . ?
C8 C5 C6 C7 -177.2(4) . . . . ?
C5 C6 C7 C2 0.2(7) . . . . ?
C3 C2 C7 C6 -1.3(7) . . . . ?
C1 C2 C7 C6 176.2(4) . . . . ?
C4 C5 C8 O1 6.4(5) . . . . ?
C6 C5 C8 O1 -175.5(3) . . . . ?
C4 C5 C8 O2 -172.2(4) . . . . ?
C6 C5 C8 O2 5.9(5) . . . . ?
C16 C1 C9 C14 -27.1(5) . . . . ?
C2 C1 C9 C14 102.0(4) . . . . ?
C16 C1 C9 C10 153.2(3) . . . . ?
C2 C1 C9 C10 -77.7(4) . . . . ?
C14 C9 C10 C11 -1.1(5) . . . . ?
C1 C9 C10 C11 178.6(3) . . . . ?
C9 C10 C11 C12 0.8(6) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C10 C11 C12 C15 176.7(3) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C15 C12 C13 C14 -176.9(3) . . . . ?
C10 C9 C14 C13 0.8(5) . . . . ?
C1 C9 C14 C13 -178.9(3) . . . . ?
C12 C13 C14 C9 -0.2(5) . . . . ?
C13 C12 C15 O4 -1.6(5) . . . . ?
C11 C12 C15 O4 -178.2(3) . . . . ?
C13 C12 C15 O3 -177.8(3) . . . . ?
C11 C12 C15 O3 5.5(5) . . . . ?
C2 C1 C16 C21 -31.0(5) . . . . ?
C9 C1 C16 C21 96.2(4) . . . . ?
C2 C1 C16 C17 151.6(4) . . . . ?
C9 C1 C16 C17 -81.2(4) . . . . ?
C21 C16 C17 C18 4.2(6) . . . . ?
C1 C16 C17 C18 -178.1(4) . . . . ?
C16 C17 C18 C19 -2.4(6) . . . . ?
C17 C18 C19 C20 -1.9(6) . . . . ?
C17 C18 C19 C22 175.4(4) . . . . ?
C18 C19 C20 C21 4.2(6) . . . . ?
C22 C19 C20 C21 -173.1(4) . . . . ?
C17 C16 C21 C20 -1.9(6) . . . . ?
C1 C16 C21 C20 -179.4(4) . . . . ?
C19 C20 C21 C16 -2.4(7) . . . . ?
C18 C19 C22 O6 152.3(4) . . . . ?
C20 C19 C22 O6 -30.5(5) . . . . ?
C18 C19 C22 O5 -31.4(5) . . . . ?
C20 C19 C22 O5 145.8(4) . . . . ?
N1 C45 C46 C47 2.7(8) . . . . ?
C45 C46 C47 C48 6.6(8) . . . . ?
C45 C46 C47 C50 177.3(5) . . . . ?
C46 C47 C48 C49 -8.4(8) . . . . ?
C50 C47 C48 C49 -179.3(5) . . . . ?
C47 C48 C49 N1 1.4(10) . . . . ?
C46 C47 C50 C50 -4.2(9) . . . 2_745 ?
C48 C47 C50 C50 166.1(6) . . . 2_745 ?
C46 C45 N1 C49 -9.7(8) . . . . ?
C46 C45 N1 Cd1 -177.6(4) . . . . ?
C48 C49 N1 C45 7.6(9) . . . . ?
C48 C49 N1 Cd1 176.7(5) . . . . ?
O1 Cd1 N1 C45 -53.1(5) . . . . ?
O6 Cd1 N1 C45 -140.0(4) 1_545 . . . ?
O3 Cd1 N1 C45 135.0(4) 1_554 . . . ?
O4 Cd1 N1 C45 82.7(4) 1_554 . . . ?
O4 Cd1 N1 C45 10.6(4) 2_656 . . . ?
O1 Cd1 N1 C49 139.2(4) . . . . ?
O6 Cd1 N1 C49 52.3(4) 1_545 . . . ?
O3 Cd1 N1 C49 -32.7(4) 1_554 . . . ?
O4 Cd1 N1 C49 -85.0(4) 1_554 . . . ?
O4 Cd1 N1 C49 -157.0(4) 2_656 . . . ?
O2 C8 O1 Cd1 11.4(5) . . . . ?
C5 C8 O1 Cd1 -167.1(2) . . . . ?
O6 Cd1 O1 C8 -99.7(3) 1_545 . . . ?
N1 Cd1 O1 C8 176.2(2) . . . . ?
O3 Cd1 O1 C8 -12.9(3) 1_554 . . . ?
O4 Cd1 O1 C8 47.8(3) 1_554 . . . ?
O4 Cd1 O1 C8 110.5(3) 2_656 . . . ?
O1 C8 O2 Cd2 54.7(6) . . . . ?
C5 C8 O2 Cd2 -126.8(4) . . . . ?
O5 Cd2 O2 C8 -176.0(4) 2_565 . . . ?
O5 Cd2 O2 C8 4.0(4) 1_545 . . . ?
O3 Cd2 O2 C8 90.9(4) 2_556 . . . ?
O3 Cd2 O2 C8 -89.1(4) 1_554 . . . ?
O4 C15 O3 Cd2 100.8(3) . . . 1_556 ?
C12 C15 O3 Cd2 -82.8(3) . . . 1_556 ?
O4 C15 O3 Cd1 -2.6(3) . . . 1_556 ?
C12 C15 O3 Cd1 173.8(2) . . . 1_556 ?
O3 C15 O4 Cd1 2.6(3) . . . 1_556 ?
C12 C15 O4 Cd1 -173.8(2) . . . 1_556 ?
O3 C15 O4 Cd1 -165.1(4) . . . 2_656 ?
C12 C15 O4 Cd1 18.5(7) . . . 2_656 ?
O6 C22 O5 Cd2 16.6(6) . . . 1_565 ?
C19 C22 O5 Cd2 -159.1(2) . . . 1_565 ?
O5 C22 O6 Cd1 11.9(6) . . . 1_565 ?
C19 C22 O6 Cd1 -172.4(2) . . . 1_565 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.859
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.108
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1444101'
_audit_update_record             
;
2015-12-23 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C64 H42 Cd3 N4 O14, 2(C3 H7 N O)'
_chemical_formula_sum            'C70 H56 Cd3 N6 O16'
_chemical_formula_weight         1574.40

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

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.179(2)
_cell_length_b                   13.630(2)
_cell_length_c                   13.915(2)
_cell_angle_alpha                64.597(3)
_cell_angle_beta                 79.867(4)
_cell_angle_gamma                64.592(3)
_cell_volume                     2039.4(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    3869
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      25.13

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             790
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.834
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18535
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.114
_diffrn_reflns_theta_max         25.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7977
_reflns_number_gt                5816
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

# SQUEEZE RESULTS (Version =  30715)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 0.286 0.214 547 21 ' '

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.05P)²+1.55P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7977
_refine_ls_number_parameters     432
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1154
_refine_ls_wR_factor_gt          0.1116
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      157.823
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2139(4) 0.6227(4) 0.5229(4) 0.0495(11) Uani 1 1 d . . . . .
C2 C 0.2756(4) 0.6619(4) 0.5717(4) 0.0464(11) Uani 1 1 d . . . . .
C3 C 0.2679(4) 0.7765(4) 0.5210(4) 0.0491(11) Uani 1 1 d . . . . .
H3 H 0.2257 0.8279 0.4568 0.059 Uiso 1 1 calc R U . . .
C4 C 0.3221(3) 0.8179(4) 0.5638(4) 0.0451(11) Uani 1 1 d . . . . .
H4 H 0.3159 0.8973 0.5287 0.054 Uiso 1 1 calc R U . . .
C5 C 0.3837(3) 0.7447(4) 0.6555(3) 0.0443(11) Uani 1 1 d . . . . .
C6 C 0.3912(4) 0.6302(4) 0.7065(4) 0.0557(12) Uani 1 1 d . . . . .
H6 H 0.4334 0.5791 0.7708 0.067 Uiso 1 1 calc R U . . .
C7 C 0.3373(4) 0.5883(4) 0.6644(4) 0.0572(13) Uani 1 1 d . . . . .
H7 H 0.3434 0.5090 0.6999 0.069 Uiso 1 1 calc R U . . .
C8 C 0.4379(4) 0.7926(4) 0.6955(4) 0.0479(11) Uani 1 1 d . . . . .
C9 C 0.0858(4) 0.6716(4) 0.5508(4) 0.0517(12) Uani 1 1 d . . . . .
C10 C 0.0491(4) 0.7046(4) 0.6363(4) 0.0546(12) Uani 1 1 d . . . . .
H10 H 0.1019 0.6945 0.6817 0.066 Uiso 1 1 calc R U . . .
C11 C -0.0657(4) 0.7526(4) 0.6553(4) 0.0547(12) Uani 1 1 d . . . . .
H11 H -0.0911 0.7765 0.7132 0.066 Uiso 1 1 calc R U . . .
C12 C -0.1427(4) 0.7657(4) 0.5899(4) 0.0532(12) Uani 1 1 d . . . . .
C13 C -0.1028(4) 0.7325(4) 0.5042(4) 0.0577(13) Uani 1 1 d . . . . .
H13 H -0.1550 0.7433 0.4576 0.069 Uiso 1 1 calc R U . . .
C14 C 0.0082(4) 0.6854(4) 0.4858(4) 0.0574(13) Uani 1 1 d . . . . .
H14 H 0.0332 0.6617 0.4278 0.069 Uiso 1 1 calc R U . . .
C15 C -0.2659(4) 0.8177(4) 0.6125(4) 0.0498(12) Uani 1 1 d . . . . .
C16 C 0.2571(4) 0.4949(4) 0.5571(4) 0.0463(11) Uani 1 1 d . . . . .
C17 C 0.2096(3) 0.4236(4) 0.6356(3) 0.0415(10) Uani 1 1 d . . . . .
H17 H 0.1410 0.4586 0.6667 0.050 Uiso 1 1 calc R U . . .
C18 C 0.2601(3) 0.3033(4) 0.6693(4) 0.0460(11) Uani 1 1 d . . . . .
H18 H 0.2259 0.2553 0.7229 0.055 Uiso 1 1 calc R U . . .
C19 C 0.3615(3) 0.2505(4) 0.6253(3) 0.0419(10) Uani 1 1 d . . . . .
C20 C 0.4113(4) 0.3218(4) 0.5457(4) 0.0537(12) Uani 1 1 d . . . . .
H20 H 0.4805 0.2870 0.5151 0.064 Uiso 1 1 calc R U . . .
C21 C 0.3581(4) 0.4441(4) 0.5121(4) 0.0567(13) Uani 1 1 d . . . . .
H21 H 0.3909 0.4933 0.4582 0.068 Uiso 1 1 calc R U . . .
C22 C 0.4279(3) 0.1183(3) 0.6653(3) 0.0293(8) Uani 1 1 d . . . . .
C23 C 0.7047(4) 0.9991(5) 0.7830(4) 0.0618(14) Uani 1 1 d . . . . .
H23 H 0.7096 1.0171 0.7088 0.074 Uiso 1 1 calc R U . . .
C24 C 0.7582(4) 1.0386(5) 0.8255(5) 0.0643(14) Uani 1 1 d . . . . .
H24 H 0.8001 1.0834 0.7816 0.077 Uiso 1 1 calc DR U . . .
C25 C 0.7498(5) 1.0117(5) 0.9344(5) 0.0684(15) Uani 1 1 d . . . . .
H25 H 0.7863 1.0384 0.9651 0.082 Uiso 1 1 calc R U . . .
C26 C 0.6886(4) 0.9461(5) 0.9984(5) 0.0657(15) Uani 1 1 d . . . . .
H26 H 0.6824 0.9293 1.0723 0.079 Uiso 1 1 calc R U . . .
C27 C 0.6363(4) 0.9049(4) 0.9549(4) 0.0553(13) Uani 1 1 d . . . . .
C28 C 0.5770(4) 0.8456(5) 1.0078(4) 0.0592(13) Uani 1 1 d . . . . .
C29 C 0.5604(4) 0.8092(5) 1.1188(4) 0.0647(14) Uani 1 1 d . . . . .
H29 H 0.5886 0.8348 1.1580 0.078 Uiso 1 1 calc R U . . .
C30 C 0.5037(5) 0.7370(5) 1.1699(4) 0.0677(15) Uani 1 1 d . . . . .
H30 H 0.4936 0.7124 1.2447 0.081 Uiso 1 1 calc R U . . .
C31 C 0.4612(5) 0.6997(5) 1.1153(5) 0.0691(15) Uani 1 1 d . . . . .
H31 H 0.4211 0.6504 1.1510 0.083 Uiso 1 1 calc R U . . .
C32 C 0.4784(4) 0.7360(5) 1.0055(4) 0.0657(15) Uani 1 1 d . . . . .
H32 H 0.4505 0.7097 0.9668 0.079 Uiso 1 1 calc R U . . .
C33 C 0.1784(5) 0.7599(5) -0.0362(5) 0.0819(18) Uani 1 1 d . . . . .
H33A H 0.1922 0.6944 -0.0560 0.123 Uiso 1 1 calc R U . . .
H33B H 0.2394 0.7876 -0.0630 0.123 Uiso 1 1 calc R U . . .
H33C H 0.1068 0.8250 -0.0673 0.123 Uiso 1 1 calc R U . . .
C34 C 0.1013(5) 0.8018(5) 0.1341(5) 0.0775(17) Uani 1 1 d . . . . .
H34A H 0.0564 0.8788 0.0803 0.116 Uiso 1 1 calc R U . . .
H34B H 0.1494 0.8120 0.1722 0.116 Uiso 1 1 calc DR U . . .
H34C H 0.0512 0.7681 0.1845 0.116 Uiso 1 1 calc R U . . .
C35 C 0.2350(4) 0.6022(5) 0.1464(5) 0.0698(16) Uani 1 1 d . . . . .
H35 H 0.2613 0.5425 0.1191 0.084 Uiso 1 1 calc R U . . .
Cd1 Cd 0.5000 1.0000 0.5000 0.04466(15) Uani 1 2 d S . P . .
Cd2 Cd 0.54363(2) 0.87852(3) 0.77418(3) 0.04591(12) Uani 1 1 d . . . . .
N1 N 0.6442(3) 0.9342(3) 0.8457(3) 0.0463(9) Uani 1 1 d . . . . .
N2 N 0.5342(3) 0.8084(3) 0.9525(3) 0.0455(9) Uani 1 1 d . . . . .
N3 N 0.1738(4) 0.7190(4) 0.0802(4) 0.0764(14) Uani 1 1 d . . . . .
O1 O 0.4365(2) 0.8910(3) 0.6470(2) 0.0463(8) Uani 1 1 d . . . . .
O2 O 0.4898(2) 0.7244(2) 0.7881(3) 0.0501(8) Uani 1 1 d . . . . .
O3 O -0.3270(2) 0.8736(3) 0.5286(2) 0.0462(7) Uani 1 1 d . . . . .
O4 O -0.2952(2) 0.8103(3) 0.7026(3) 0.0596(9) Uani 1 1 d . . . . .
O5 O 0.3993(2) 0.0567(2) 0.7507(2) 0.0454(7) Uani 1 1 d . . . . .
O6 O 0.5085(2) 0.0730(3) 0.6162(2) 0.0410(7) Uani 1 1 d . . . . .
O7 O 0.2222(2) 0.6585(3) 0.4113(2) 0.0488(8) Uani 1 1 d . . . . .
H7X H 0.2146 0.6094 0.3805 0.059 Uiso 1 1 d R U . . .
O8 O 0.2561(3) 0.5741(3) 0.2407(3) 0.0789(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
C1 O7 1.413(5) . ?
C1 C16 1.456(6) . ?
C1 C2 1.511(6) . ?
C1 C9 1.571(6) . ?
C2 C7 1.376(6) . ?
C2 C3 1.376(6) . ?
C3 C4 1.402(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.376(6) . ?
C5 C8 1.447(7) . ?
C6 C7 1.397(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 O1 1.209(5) . ?
C8 O2 1.315(5) . ?
C8 Cd2 2.748(5) . ?
C9 C14 1.385(7) . ?
C9 C10 1.386(7) . ?
C10 C11 1.394(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(7) . ?
C12 C15 1.504(6) . ?
C13 C14 1.350(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 O4 1.218(5) . ?
C15 O3 1.278(5) . ?
C16 C17 1.377(6) . ?
C16 C21 1.390(6) . ?
C17 C18 1.367(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.404(6) . ?
C19 C22 1.510(5) . ?
C20 C21 1.391(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 O5 1.231(5) . ?
C22 O6 1.233(4) . ?
C22 Cd2 2.755(4) 1_545 ?
C23 N1 1.370(6) . ?
C23 C24 1.372(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.393(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.279(7) . ?
C27 N1 1.392(6) . ?
C28 N2 1.378(6) . ?
C28 C29 1.414(7) . ?
C29 C30 1.370(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.371(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.398(7) . ?
C31 H31 0.9500 . ?
C32 N2 1.366(7) . ?
C32 H32 0.9500 . ?
C33 N3 1.470(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 N3 1.515(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 O8 1.246(6) . ?
C35 N3 1.391(7) . ?
C35 H35 0.9500 . ?
Cd1 O3 2.165(3) 2_576 ?
Cd1 O3 2.165(3) 1_655 ?
Cd1 O1 2.224(3) . ?
Cd1 O1 2.224(3) 2_676 ?
Cd1 O6 2.271(3) 2_666 ?
Cd1 O6 2.271(3) 1_565 ?
Cd2 O4 2.174(3) 1_655 ?
Cd2 N2 2.246(4) . ?
Cd2 O5 2.279(3) 1_565 ?
Cd2 N1 2.302(4) . ?
Cd2 O1 2.360(3) . ?
Cd2 O2 2.416(3) . ?
Cd2 O6 2.526(3) 1_565 ?
Cd2 C22 2.755(4) 1_565 ?
O3 Cd1 2.165(3) 1_455 ?
O4 Cd2 2.174(3) 1_455 ?
O5 Cd2 2.279(3) 1_545 ?
O6 Cd1 2.271(3) 1_545 ?
O6 Cd2 2.526(3) 1_545 ?
O7 H7X 0.9799 . ?

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
O7 C1 C16 100.5(4) . . ?
O7 C1 C2 115.9(4) . . ?
C16 C1 C2 113.7(4) . . ?
O7 C1 C9 107.8(3) . . ?
C16 C1 C9 109.6(4) . . ?
C2 C1 C9 108.9(4) . . ?
C7 C2 C3 119.3(5) . . ?
C7 C2 C1 122.8(4) . . ?
C3 C2 C1 118.0(4) . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.4(5) . . ?
C4 C5 C8 117.8(4) . . ?
C6 C5 C8 122.9(4) . . ?
C5 C6 C7 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C2 C7 C6 120.1(5) . . ?
C2 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
O1 C8 O2 120.3(5) . . ?
O1 C8 C5 122.4(4) . . ?
O2 C8 C5 117.3(4) . . ?
O1 C8 Cd2 58.8(3) . . ?
O2 C8 Cd2 61.5(2) . . ?
C5 C8 Cd2 178.7(3) . . ?
C14 C9 C10 119.6(4) . . ?
C14 C9 C1 118.6(4) . . ?
C10 C9 C1 121.7(4) . . ?
C9 C10 C11 119.8(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 118.5(4) . . ?
C11 C12 C15 118.8(5) . . ?
C13 C12 C15 122.6(4) . . ?
C14 C13 C12 121.6(5) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C9 120.4(5) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
O4 C15 O3 128.0(4) . . ?
O4 C15 C12 119.1(4) . . ?
O3 C15 C12 112.6(4) . . ?
C17 C16 C21 119.8(4) . . ?
C17 C16 C1 124.3(4) . . ?
C21 C16 C1 115.7(4) . . ?
C18 C17 C16 120.9(4) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 119.6(4) . . ?
C18 C19 C22 123.4(4) . . ?
C20 C19 C22 116.8(4) . . ?
C21 C20 C19 119.1(4) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C16 C21 C20 120.3(5) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
O5 C22 O6 120.9(4) . . ?
O5 C22 C19 117.1(3) . . ?
O6 C22 C19 122.0(4) . . ?
O5 C22 Cd2 54.82(18) . 1_545 ?
O6 C22 Cd2 66.3(2) . 1_545 ?
C19 C22 Cd2 169.6(3) . 1_545 ?
N1 C23 C24 121.1(5) . . ?
N1 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 118.8(6) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C27 120.3(6) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C28 C27 C26 124.3(6) . . ?
C28 C27 N1 117.3(5) . . ?
C26 C27 N1 118.3(5) . . ?
C27 C28 N2 116.6(5) . . ?
C27 C28 C29 124.3(6) . . ?
N2 C28 C29 118.9(5) . . ?
C30 C29 C28 120.0(5) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 121.2(6) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C30 C31 C32 118.2(6) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
N2 C32 C31 121.7(5) . . ?
N2 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 H34A 109.5 . . ?
N3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O8 C35 N3 121.4(6) . . ?
O8 C35 H35 119.3 . . ?
N3 C35 H35 119.3 . . ?
O3 Cd1 O3 180.0 2_576 1_655 ?
O3 Cd1 O1 85.55(10) 2_576 . ?
O3 Cd1 O1 94.45(10) 1_655 . ?
O3 Cd1 O1 94.45(10) 2_576 2_676 ?
O3 Cd1 O1 85.55(10) 1_655 2_676 ?
O1 Cd1 O1 180.00(15) . 2_676 ?
O3 Cd1 O6 93.42(10) 2_576 2_666 ?
O3 Cd1 O6 86.58(10) 1_655 2_666 ?
O1 Cd1 O6 100.84(11) . 2_666 ?
O1 Cd1 O6 79.16(11) 2_676 2_666 ?
O3 Cd1 O6 86.58(10) 2_576 1_565 ?
O3 Cd1 O6 93.42(10) 1_655 1_565 ?
O1 Cd1 O6 79.16(11) . 1_565 ?
O1 Cd1 O6 100.84(11) 2_676 1_565 ?
O6 Cd1 O6 180.0 2_666 1_565 ?
O4 Cd2 N2 118.11(12) 1_655 . ?
O4 Cd2 O5 138.27(12) 1_655 1_565 ?
N2 Cd2 O5 93.92(11) . 1_565 ?
O4 Cd2 N1 81.95(13) 1_655 . ?
N2 Cd2 N1 67.80(14) . . ?
O5 Cd2 N1 86.97(11) 1_565 . ?
O4 Cd2 O1 95.10(11) 1_655 . ?
N2 Cd2 O1 131.05(12) . . ?
O5 Cd2 O1 80.65(10) 1_565 . ?
N1 Cd2 O1 157.81(12) . . ?
O4 Cd2 O2 93.94(12) 1_655 . ?
N2 Cd2 O2 86.31(13) . . ?
O5 Cd2 O2 115.45(10) 1_565 . ?
N1 Cd2 O2 147.32(12) . . ?
O1 Cd2 O2 54.58(10) . . ?
O4 Cd2 O6 86.41(11) 1_655 1_565 ?
N2 Cd2 O6 139.48(11) . 1_565 ?
O5 Cd2 O6 52.66(10) 1_565 1_565 ?
N1 Cd2 O6 86.17(11) . 1_565 ?
O1 Cd2 O6 71.68(10) . 1_565 ?
O2 Cd2 O6 126.10(10) . 1_565 ?
O4 Cd2 C8 94.99(13) 1_655 . ?
N2 Cd2 C8 110.62(14) . . ?
O5 Cd2 C8 97.89(12) 1_565 . ?
N1 Cd2 C8 175.03(12) . . ?
O1 Cd2 C8 25.99(11) . . ?
O2 Cd2 C8 28.59(12) . . ?
O6 Cd2 C8 97.59(12) 1_565 . ?
O4 Cd2 C22 112.33(13) 1_655 1_565 ?
N2 Cd2 C22 116.65(12) . 1_565 ?
O5 Cd2 C22 26.20(10) 1_565 1_565 ?
N1 Cd2 C22 84.65(11) . 1_565 ?
O1 Cd2 C22 76.11(10) . 1_565 ?
O2 Cd2 C22 126.10(10) . 1_565 ?
O6 Cd2 C22 26.54(10) 1_565 1_565 ?
C8 Cd2 C22 100.17(12) . 1_565 ?
C23 N1 C27 121.0(4) . . ?
C23 N1 Cd2 121.5(3) . . ?
C27 N1 Cd2 117.3(3) . . ?
C32 N2 C28 119.9(4) . . ?
C32 N2 Cd2 119.9(3) . . ?
C28 N2 Cd2 120.1(3) . . ?
C35 N3 C33 121.6(5) . . ?
C35 N3 C34 116.8(5) . . ?
C33 N3 C34 121.6(4) . . ?
C8 O1 Cd1 142.3(3) . . ?
C8 O1 Cd2 95.2(3) . . ?
Cd1 O1 Cd2 99.02(12) . . ?
C8 O2 Cd2 89.9(3) . . ?
C15 O3 Cd1 130.7(3) . 1_455 ?
C15 O4 Cd2 133.8(3) . 1_455 ?
C22 O5 Cd2 99.0(2) . 1_545 ?
C22 O6 Cd1 125.0(2) . 1_545 ?
C22 O6 Cd2 87.1(2) . 1_545 ?
Cd1 O6 Cd2 93.12(10) 1_545 1_545 ?
C1 O7 H7X 118.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 C1 C2 C7 -137.3(5) . . . . ?
C16 C1 C2 C7 -21.6(7) . . . . ?
C9 C1 C2 C7 100.9(5) . . . . ?
O7 C1 C2 C3 43.5(6) . . . . ?
C16 C1 C2 C3 159.2(4) . . . . ?
C9 C1 C2 C3 -78.2(5) . . . . ?
C7 C2 C3 C4 -0.2(7) . . . . ?
C1 C2 C3 C4 179.0(4) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C3 C4 C5 C8 179.9(4) . . . . ?
C4 C5 C6 C7 0.6(7) . . . . ?
C8 C5 C6 C7 -180.0(4) . . . . ?
C3 C2 C7 C6 0.1(7) . . . . ?
C1 C2 C7 C6 -179.0(4) . . . . ?
C5 C6 C7 C2 -0.4(8) . . . . ?
C4 C5 C8 O1 -5.2(6) . . . . ?
C6 C5 C8 O1 175.4(4) . . . . ?
C4 C5 C8 O2 174.9(4) . . . . ?
C6 C5 C8 O2 -4.5(6) . . . . ?
O7 C1 C9 C14 30.0(6) . . . . ?
C16 C1 C9 C14 -78.5(6) . . . . ?
C2 C1 C9 C14 156.5(4) . . . . ?
O7 C1 C9 C10 -147.7(4) . . . . ?
C16 C1 C9 C10 103.7(5) . . . . ?
C2 C1 C9 C10 -21.2(6) . . . . ?
C14 C9 C10 C11 -0.7(8) . . . . ?
C1 C9 C10 C11 177.0(4) . . . . ?
C9 C10 C11 C12 1.0(8) . . . . ?
C10 C11 C12 C13 -1.5(7) . . . . ?
C10 C11 C12 C15 180.0(4) . . . . ?
C11 C12 C13 C14 1.9(8) . . . . ?
C15 C12 C13 C14 -179.7(5) . . . . ?
C12 C13 C14 C9 -1.6(8) . . . . ?
C10 C9 C14 C13 1.0(8) . . . . ?
C1 C9 C14 C13 -176.8(5) . . . . ?
C11 C12 C15 O4 -24.6(7) . . . . ?
C13 C12 C15 O4 156.9(5) . . . . ?
C11 C12 C15 O3 150.2(5) . . . . ?
C13 C12 C15 O3 -28.2(7) . . . . ?
O7 C1 C16 C17 -136.5(4) . . . . ?
C2 C1 C16 C17 99.1(5) . . . . ?
C9 C1 C16 C17 -23.1(6) . . . . ?
O7 C1 C16 C21 49.2(5) . . . . ?
C2 C1 C16 C21 -75.2(6) . . . . ?
C9 C1 C16 C21 162.6(4) . . . . ?
C21 C16 C17 C18 -0.7(7) . . . . ?
C1 C16 C17 C18 -174.7(4) . . . . ?
C16 C17 C18 C19 0.7(7) . . . . ?
C17 C18 C19 C20 -0.3(7) . . . . ?
C17 C18 C19 C22 174.0(4) . . . . ?
C18 C19 C20 C21 -0.1(7) . . . . ?
C22 C19 C20 C21 -174.8(4) . . . . ?
C17 C16 C21 C20 0.2(7) . . . . ?
C1 C16 C21 C20 174.8(5) . . . . ?
C19 C20 C21 C16 0.2(8) . . . . ?
C18 C19 C22 O5 -11.6(6) . . . . ?
C20 C19 C22 O5 162.9(4) . . . . ?
C18 C19 C22 O6 169.6(4) . . . . ?
C20 C19 C22 O6 -15.9(6) . . . . ?
C18 C19 C22 Cd2 -49.1(17) . . . 1_545 ?
C20 C19 C22 Cd2 125.3(15) . . . 1_545 ?
N1 C23 C24 C25 -0.2(8) . . . . ?
C23 C24 C25 C26 0.1(8) . . . . ?
C24 C25 C26 C27 1.0(8) . . . . ?
C25 C26 C27 C28 -178.9(5) . . . . ?
C25 C26 C27 N1 -1.9(7) . . . . ?
C26 C27 C28 N2 -178.0(4) . . . . ?
N1 C27 C28 N2 5.1(7) . . . . ?
C26 C27 C28 C29 -2.9(9) . . . . ?
N1 C27 C28 C29 -179.9(4) . . . . ?
C27 C28 C29 C30 -174.2(5) . . . . ?
N2 C28 C29 C30 0.7(7) . . . . ?
C28 C29 C30 C31 -0.6(8) . . . . ?
C29 C30 C31 C32 0.8(8) . . . . ?
C30 C31 C32 N2 -1.1(8) . . . . ?
C24 C23 N1 C27 -0.8(7) . . . . ?
C24 C23 N1 Cd2 175.6(4) . . . . ?
C28 C27 N1 C23 179.0(5) . . . . ?
C26 C27 N1 C23 1.8(6) . . . . ?
C28 C27 N1 Cd2 2.5(6) . . . . ?
C26 C27 N1 Cd2 -174.7(3) . . . . ?
C31 C32 N2 C28 1.2(7) . . . . ?
C31 C32 N2 Cd2 -173.7(4) . . . . ?
C27 C28 N2 C32 174.3(5) . . . . ?
C29 C28 N2 C32 -1.0(7) . . . . ?
C27 C28 N2 Cd2 -10.7(6) . . . . ?
C29 C28 N2 Cd2 173.9(3) . . . . ?
O8 C35 N3 C33 160.2(6) . . . . ?
O8 C35 N3 C34 -20.4(8) . . . . ?
O2 C8 O1 Cd1 112.6(5) . . . . ?
C5 C8 O1 Cd1 -67.4(6) . . . . ?
Cd2 C8 O1 Cd1 112.1(4) . . . . ?
O2 C8 O1 Cd2 0.5(4) . . . . ?
C5 C8 O1 Cd2 -179.5(4) . . . . ?
O1 C8 O2 Cd2 -0.5(4) . . . . ?
C5 C8 O2 Cd2 179.5(3) . . . . ?
O4 C15 O3 Cd1 10.6(8) . . . 1_455 ?
C12 C15 O3 Cd1 -163.7(3) . . . 1_455 ?
O3 C15 O4 Cd2 1.2(9) . . . 1_455 ?
C12 C15 O4 Cd2 175.2(3) . . . 1_455 ?
O6 C22 O5 Cd2 6.6(4) . . . 1_545 ?
C19 C22 O5 Cd2 -172.3(3) . . . 1_545 ?
O5 C22 O6 Cd1 85.9(4) . . . 1_545 ?
C19 C22 O6 Cd1 -95.3(4) . . . 1_545 ?
Cd2 C22 O6 Cd1 91.8(2) 1_545 . . 1_545 ?
O5 C22 O6 Cd2 -5.9(3) . . . 1_545 ?
C19 C22 O6 Cd2 172.9(3) . . . 1_545 ?

_refine_diff_density_max         1.874
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.096

