# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_cd14bdcbtpm
_database_code_depnum_ccdc_archive 'CCDC 1420646'
_audit_update_record             
;
2015-11-03 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C58 H52 Cd3 N12 O18'
_chemical_formula_weight         1542.32

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


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  '-C 2yc'


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

_cell_length_a                   16.6815(17)
_cell_length_b                   21.985(2)
_cell_length_c                   17.129(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.646(3)
_cell_angle_gamma                90.00
_cell_volume                     6239.7(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11289
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5



_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3088
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_T_max  0.8109
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28328
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7089
_reflns_number_gt                6544
_reflns_threshold_expression     >2sigma(I)



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



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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0950P)²+3.4200P] 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         7089
_refine_ls_number_parameters     420
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1398
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
Cd1 Cd 0.266376(17) -0.164290(12) 0.193426(15) 0.02616(11) Uani 1 1 d . . .
Cd2 Cd 0.2500 -0.2500 0.0000 0.02476(12) Uani 1 2 d S . .
O1 O 0.2600(2) -0.26391(12) 0.13571(16) 0.0361(7) Uani 1 1 d . . .
O2 O 0.3875(3) -0.27693(18) 0.1881(3) 0.0695(12) Uani 1 1 d . . .
O3 O 0.3009(4) -0.58008(17) 0.2632(3) 0.0820(16) Uani 1 1 d . . .
O4 O 0.1720(4) -0.55736(18) 0.2622(2) 0.0775(15) Uani 1 1 d . . .
O5 O 0.3156(2) -0.19515(18) 0.3151(2) 0.0533(9) Uani 1 1 d D . .
O6 O 0.1873(2) -0.21906(17) 0.29088(19) 0.0544(9) Uani 1 1 d . . .
O7 O 0.4740(3) -0.2370(3) 0.3713(3) 0.0923(15) Uani 1 1 d D . .
H1W H 0.4873(17) -0.2691(16) 0.342(3) 0.111 Uiso 1 1 d D . .
H2W H 0.4601(13) -0.209(2) 0.333(3) 0.111 Uiso 1 1 d D . .
O8 O 0.0614(4) -0.2768(3) 0.1732(4) 0.0959(18) Uani 0.90 1 d P . .
O9 O -0.0443(9) -0.1721(7) 0.1780(8) 0.113(3) Uani 0.40 1 d P . .
O10 O 0.5000 -0.0117(5) 0.2500 0.113(3) Uani 0.80 2 d SP . .
O11 O 0.0000 -0.3796(7) 0.2500 0.113(3) Uani 0.60 2 d SP . .
N1 N 0.1563(2) -0.15221(16) 0.0933(2) 0.0344(8) Uani 1 1 d . . .
N2 N 0.1455(2) -0.18400(17) 0.0236(2) 0.0360(8) Uani 1 1 d . . .
N3 N 0.0384(2) -0.12783(16) 0.0327(2) 0.0353(8) Uani 1 1 d . . .
N4 N -0.6472(2) -0.14424(15) 0.10007(19) 0.0302(7) Uani 1 1 d . . .
N5 N -0.6529(2) -0.17588(16) 0.0309(2) 0.0337(8) Uani 1 1 d . . .
N6 N -0.5463(2) -0.11849(16) 0.0360(2) 0.0328(7) Uani 1 1 d . . .
C1 C -0.2609(3) -0.0012(2) -0.0427(3) 0.0464(12) Uani 1 1 d . . .
H1A H -0.2570 0.0373 -0.0148 0.056 Uiso 1 1 calc R . .
H1B H -0.2672 0.0076 -0.0985 0.056 Uiso 1 1 calc R . .
C2 C -0.1827(2) -0.0362(2) -0.0222(3) 0.0388(10) Uani 1 1 d . . .
C3 C -0.1244(3) -0.0148(3) 0.0344(3) 0.0573(14) Uani 1 1 d . . .
H3A H -0.1341 0.0208 0.0611 0.069 Uiso 1 1 calc R . .
C4 C -0.0519(3) -0.0444(3) 0.0525(3) 0.0607(15) Uani 1 1 d . . .
H4A H -0.0127 -0.0287 0.0902 0.073 Uiso 1 1 calc R . .
C5 C -0.0385(3) -0.0975(2) 0.0142(3) 0.0385(9) Uani 1 1 d . . .
C6 C -0.0950(3) -0.1205(2) -0.0419(3) 0.0518(13) Uani 1 1 d . . .
H6A H -0.0856 -0.1566 -0.0678 0.062 Uiso 1 1 calc R . .
C7 C -0.1670(3) -0.0889(2) -0.0595(4) 0.0568(14) Uani 1 1 d . . .
H7A H -0.2057 -0.1042 -0.0979 0.068 Uiso 1 1 calc R . .
C8 C -0.3349(2) -0.03472(19) -0.0227(3) 0.0353(9) Uani 1 1 d . . .
C9 C -0.3416(3) -0.0522(2) 0.0535(3) 0.0474(11) Uani 1 1 d . . .
H9A H -0.2986 -0.0451 0.0920 0.057 Uiso 1 1 calc R . .
C10 C -0.4108(3) -0.0800(2) 0.0746(3) 0.0453(11) Uani 1 1 d . . .
H10A H -0.4145 -0.0917 0.1263 0.054 Uiso 1 1 calc R . .
C11 C -0.4740(2) -0.08981(18) 0.0162(2) 0.0329(8) Uani 1 1 d . . .
C12 C -0.4685(3) -0.0735(2) -0.0599(3) 0.0504(12) Uani 1 1 d . . .
H12A H -0.5116 -0.0806 -0.0985 0.060 Uiso 1 1 calc R . .
C13 C -0.3988(3) -0.0465(3) -0.0794(3) 0.0489(12) Uani 1 1 d . . .
H13A H -0.3947 -0.0362 -0.1314 0.059 Uiso 1 1 calc R . .
C14 C 0.0923(3) -0.1191(2) 0.0971(3) 0.0400(10) Uani 1 1 d . . .
H14A H 0.0847 -0.0930 0.1383 0.048 Uiso 1 1 calc R . .
C15 C 0.0749(3) -0.1682(2) -0.0124(3) 0.0423(11) Uani 1 1 d . . .
H15A H 0.0529 -0.1824 -0.0614 0.051 Uiso 1 1 calc R . .
C16 C -0.5824(2) -0.11001(18) 0.1024(2) 0.0321(8) Uani 1 1 d . . .
H16A H -0.5640 -0.0839 0.1433 0.038 Uiso 1 1 calc R . .
C17 C -0.5928(3) -0.16008(19) -0.0064(3) 0.0352(9) Uani 1 1 d . . .
H17A H -0.5831 -0.1751 -0.0551 0.042 Uiso 1 1 calc R . .
C18 C 0.2990(3) -0.36017(18) 0.1916(3) 0.0368(9) Uani 1 1 d . . .
C19 C 0.3601(4) -0.4009(2) 0.2137(4) 0.0557(14) Uani 1 1 d . . .
H19A H 0.4136 -0.3887 0.2156 0.067 Uiso 1 1 calc R . .
C20 C 0.3419(4) -0.4600(2) 0.2332(4) 0.0638(16) Uani 1 1 d . . .
H20A H 0.3836 -0.4872 0.2479 0.077 Uiso 1 1 calc R . .
C21 C 0.2635(4) -0.4790(2) 0.2313(3) 0.0512(13) Uani 1 1 d . . .
C22 C 0.2025(4) -0.4382(2) 0.2108(4) 0.0628(16) Uani 1 1 d . . .
H22A H 0.1490 -0.4501 0.2109 0.075 Uiso 1 1 calc R . .
C23 C 0.2205(3) -0.3792(2) 0.1899(3) 0.0551(13) Uani 1 1 d . . .
H23A H 0.1787 -0.3521 0.1747 0.066 Uiso 1 1 calc R . .
C24 C 0.3185(3) -0.29600(19) 0.1706(3) 0.0380(9) Uani 1 1 d . . .
C25 C 0.2435(5) -0.5439(2) 0.2540(3) 0.0638(18) Uani 1 1 d . . .
C26 C 0.2506(3) -0.2343(2) 0.4213(3) 0.0441(11) Uani 1 1 d . . .
C27 C 0.3157(4) -0.2204(3) 0.4755(3) 0.0563(14) Uani 1 1 d . . .
H27A H 0.3604 -0.2007 0.4594 0.068 Uiso 1 1 calc R . .
C28 C 0.3148(4) -0.2358(3) 0.5545(3) 0.0581(14) Uani 1 1 d . . .
H28A H 0.3585 -0.2259 0.5910 0.070 Uiso 1 1 calc R . .
C29 C 0.2503(3) -0.2153(2) 0.3367(3) 0.0443(11) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.254(3) . ?
Cd1 N4 2.316(3) 1_655 ?
Cd1 O3 2.331(4) 4 ?
Cd1 N1 2.377(3) . ?
Cd1 O1 2.400(3) . ?
Cd1 O6 2.547(4) . ?
Cd1 O4 2.642(5) 4 ?
Cd1 C29 2.740(4) . ?
Cd2 N5 2.316(3) 1_655 ?
Cd2 N5 2.316(3) 7_445 ?
Cd2 O1 2.331(3) 7_545 ?
Cd2 O1 2.331(3) . ?
Cd2 N2 2.339(3) . ?
Cd2 N2 2.339(3) 7_545 ?
O1 C24 1.294(5) . ?
O2 C24 1.228(6) . ?
O3 C25 1.241(9) . ?
O3 Cd1 2.331(4) 4_545 ?
O4 C25 1.254(9) . ?
O4 Cd1 2.642(5) 4_545 ?
O5 C29 1.271(6) . ?
O6 C29 1.239(6) . ?
O7 H1W 0.91(2) . ?
O7 H2W 0.91(2) . ?
N1 C14 1.300(5) . ?
N1 N2 1.377(5) . ?
N2 C15 1.311(6) . ?
N3 C14 1.354(5) . ?
N3 C15 1.365(6) . ?
N3 C5 1.447(5) . ?
N4 C16 1.313(5) . ?
N4 N5 1.368(5) . ?
N4 Cd1 2.316(3) 1_455 ?
N5 C17 1.295(6) . ?
N5 Cd2 2.316(3) 1_455 ?
N6 C17 1.354(5) . ?
N6 C16 1.361(5) . ?
N6 C11 1.436(5) . ?
C1 C8 1.512(6) . ?
C1 C2 1.519(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.364(7) . ?
C2 C3 1.375(7) . ?
C3 C4 1.377(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.370(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.364(6) . ?
C6 C7 1.391(7) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.377(6) . ?
C8 C13 1.381(6) . ?
C9 C10 1.391(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.383(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.366(6) . ?
C12 C13 1.381(7) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C23 1.373(7) . ?
C18 C19 1.376(7) . ?
C18 C24 1.501(6) . ?
C19 C20 1.383(7) . ?
C19 H19A 0.9300 . ?
C20 C21 1.371(9) . ?
C20 H20A 0.9300 . ?
C21 C22 1.370(8) . ?
C21 C25 1.525(7) . ?
C22 C23 1.388(7) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C26 C27 1.379(7) . ?
C26 C28 1.378(7) 7_546 ?
C26 C29 1.507(6) . ?
C27 C28 1.397(7) . ?
C27 H27A 0.9300 . ?
C28 C26 1.378(7) 7_546 ?
C28 H28A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cd1 N4 120.41(13) . 1_655 ?
O5 Cd1 O3 94.69(14) . 4 ?
N4 Cd1 O3 115.48(16) 1_655 4 ?
O5 Cd1 N1 150.31(14) . . ?
N4 Cd1 N1 88.35(13) 1_655 . ?
O3 Cd1 N1 77.36(13) 4 . ?
O5 Cd1 O1 95.74(12) . . ?
N4 Cd1 O1 83.73(11) 1_655 . ?
O3 Cd1 O1 148.89(15) 4 . ?
N1 Cd1 O1 79.12(11) . . ?
O5 Cd1 O6 54.02(13) . . ?
N4 Cd1 O6 162.47(12) 1_655 . ?
O3 Cd1 O6 82.04(16) 4 . ?
N1 Cd1 O6 96.34(13) . . ?
O1 Cd1 O6 80.61(11) . . ?
O5 Cd1 O4 85.07(14) . 4 ?
N4 Cd1 O4 77.08(13) 1_655 4 ?
O3 Cd1 O4 52.22(17) 4 4 ?
N1 Cd1 O4 110.51(14) . 4 ?
O1 Cd1 O4 158.05(14) . 4 ?
O6 Cd1 O4 116.50(13) . 4 ?
O5 Cd1 C29 27.32(14) . . ?
N4 Cd1 C29 146.07(14) 1_655 . ?
O3 Cd1 C29 86.49(15) 4 . ?
N1 Cd1 C29 122.98(15) . . ?
O1 Cd1 C29 89.49(12) . . ?
O6 Cd1 C29 26.79(13) . . ?
O4 Cd1 C29 100.48(14) 4 . ?
N5 Cd2 N5 180.00(12) 1_655 7_445 ?
N5 Cd2 O1 95.89(12) 1_655 7_545 ?
N5 Cd2 O1 84.11(12) 7_445 7_545 ?
N5 Cd2 O1 84.11(12) 1_655 . ?
N5 Cd2 O1 95.89(12) 7_445 . ?
O1 Cd2 O1 180.0 7_545 . ?
N5 Cd2 N2 92.28(13) 1_655 . ?
N5 Cd2 N2 87.72(13) 7_445 . ?
O1 Cd2 N2 97.01(12) 7_545 . ?
O1 Cd2 N2 82.99(12) . . ?
N5 Cd2 N2 87.72(13) 1_655 7_545 ?
N5 Cd2 N2 92.28(13) 7_445 7_545 ?
O1 Cd2 N2 82.99(12) 7_545 7_545 ?
O1 Cd2 N2 97.01(12) . 7_545 ?
N2 Cd2 N2 180.00(17) . 7_545 ?
C24 O1 Cd2 119.7(3) . . ?
C24 O1 Cd1 108.2(3) . . ?
Cd2 O1 Cd1 106.59(10) . . ?
C25 O3 Cd1 99.1(4) . 4_545 ?
C25 O4 Cd1 84.2(4) . 4_545 ?
C29 O5 Cd1 98.2(3) . . ?
C29 O6 Cd1 85.4(3) . . ?
H1W O7 H2W 101(3) . . ?
C14 N1 N2 107.5(3) . . ?
C14 N1 Cd1 126.6(3) . . ?
N2 N1 Cd1 125.6(2) . . ?
C15 N2 N1 107.1(3) . . ?
C15 N2 Cd2 136.9(3) . . ?
N1 N2 Cd2 116.0(2) . . ?
C14 N3 C15 104.8(4) . . ?
C14 N3 C5 127.0(4) . . ?
C15 N3 C5 128.2(4) . . ?
C16 N4 N5 107.0(3) . . ?
C16 N4 Cd1 131.6(3) . 1_455 ?
N5 N4 Cd1 121.0(2) . 1_455 ?
C17 N5 N4 108.1(3) . . ?
C17 N5 Cd2 129.6(3) . 1_455 ?
N4 N5 Cd2 122.1(3) . 1_455 ?
C17 N6 C16 105.0(3) . . ?
C17 N6 C11 128.0(4) . . ?
C16 N6 C11 127.0(3) . . ?
C8 C1 C2 113.7(4) . . ?
C8 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
C8 C1 H1B 108.8 . . ?
C2 C1 H1B 108.8 . . ?
H1A C1 H1B 107.7 . . ?
C7 C2 C3 117.5(4) . . ?
C7 C2 C1 121.9(5) . . ?
C3 C2 C1 120.6(5) . . ?
C2 C3 C4 122.0(5) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C5 C4 C3 118.9(5) . . ?
C5 C4 H4A 120.6 . . ?
C3 C4 H4A 120.6 . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 N3 120.4(4) . . ?
C4 C5 N3 118.5(4) . . ?
C5 C6 C7 118.5(5) . . ?
C5 C6 H6A 120.7 . . ?
C7 C6 H6A 120.7 . . ?
C2 C7 C6 122.1(5) . . ?
C2 C7 H7A 119.0 . . ?
C6 C7 H7A 119.0 . . ?
C9 C8 C13 118.3(4) . . ?
C9 C8 C1 120.6(4) . . ?
C13 C8 C1 121.1(4) . . ?
C8 C9 C10 122.0(4) . . ?
C8 C9 H9A 119.0 . . ?
C10 C9 H9A 119.0 . . ?
C11 C10 C9 117.8(4) . . ?
C11 C10 H10A 121.1 . . ?
C9 C10 H10A 121.1 . . ?
C12 C11 C10 121.4(4) . . ?
C12 C11 N6 119.4(4) . . ?
C10 C11 N6 119.2(4) . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C8 C13 C12 120.9(4) . . ?
C8 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
N1 C14 N3 110.6(4) . . ?
N1 C14 H14A 124.7 . . ?
N3 C14 H14A 124.7 . . ?
N2 C15 N3 110.0(4) . . ?
N2 C15 H15A 125.0 . . ?
N3 C15 H15A 125.0 . . ?
N4 C16 N6 109.7(3) . . ?
N4 C16 H16A 125.1 . . ?
N6 C16 H16A 125.1 . . ?
N5 C17 N6 110.2(4) . . ?
N5 C17 H17A 124.9 . . ?
N6 C17 H17A 124.9 . . ?
C23 C18 C19 118.8(4) . . ?
C23 C18 C24 120.9(4) . . ?
C19 C18 C24 120.3(5) . . ?
C18 C19 C20 120.2(5) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C21 C20 C19 121.0(5) . . ?
C21 C20 H20A 119.5 . . ?
C19 C20 H20A 119.5 . . ?
C22 C21 C20 119.0(5) . . ?
C22 C21 C25 120.0(6) . . ?
C20 C21 C25 121.0(6) . . ?
C21 C22 C23 120.1(6) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C18 C23 C22 120.9(5) . . ?
C18 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
O2 C24 O1 124.2(4) . . ?
O2 C24 C18 119.0(4) . . ?
O1 C24 C18 116.8(4) . . ?
O4 C25 O3 124.3(5) . . ?
O4 C25 C21 119.2(6) . . ?
O3 C25 C21 116.4(7) . . ?
C27 C26 C28 119.5(4) . 7_546 ?
C27 C26 C29 120.1(5) . . ?
C28 C26 C29 120.4(5) 7_546 . ?
C26 C27 C28 120.1(5) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C26 C28 C27 120.3(5) 7_546 . ?
C26 C28 H28A 119.8 7_546 . ?
C27 C28 H28A 119.8 . . ?
O6 C29 O5 122.0(4) . . ?
O6 C29 C26 120.0(5) . . ?
O5 C29 C26 118.0(5) . . ?
O6 C29 Cd1 67.9(2) . . ?
O5 C29 Cd1 54.5(2) . . ?
C26 C29 Cd1 169.9(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
N5 Cd2 O1 C24 -80.6(3) 1_655 . . . ?
N5 Cd2 O1 C24 99.4(3) 7_445 . . . ?
N2 Cd2 O1 C24 -173.6(3) . . . . ?
N2 Cd2 O1 C24 6.4(3) 7_545 . . . ?
N5 Cd2 O1 Cd1 42.46(14) 1_655 . . . ?
N5 Cd2 O1 Cd1 -137.54(14) 7_445 . . . ?
N2 Cd2 O1 Cd1 -50.58(14) . . . . ?
N2 Cd2 O1 Cd1 129.42(14) 7_545 . . . ?
O5 Cd1 O1 C24 -32.5(3) . . . . ?
N4 Cd1 O1 C24 87.6(3) 1_655 . . . ?
O3 Cd1 O1 C24 -141.5(3) 4 . . . ?
N1 Cd1 O1 C24 177.1(3) . . . . ?
O6 Cd1 O1 C24 -84.5(3) . . . . ?
O4 Cd1 O1 C24 58.6(4) 4 . . . ?
C29 Cd1 O1 C24 -59.1(3) . . . . ?
O5 Cd1 O1 Cd2 -162.44(14) . . . . ?
N4 Cd1 O1 Cd2 -42.39(14) 1_655 . . . ?
O3 Cd1 O1 Cd2 88.6(3) 4 . . . ?
N1 Cd1 O1 Cd2 47.14(14) . . . . ?
O6 Cd1 O1 Cd2 145.52(15) . . . . ?
O4 Cd1 O1 Cd2 -71.4(3) 4 . . . ?
C29 Cd1 O1 Cd2 170.92(16) . . . . ?
N4 Cd1 O5 C29 -163.7(3) 1_655 . . . ?
O3 Cd1 O5 C29 73.0(3) 4 . . . ?
N1 Cd1 O5 C29 0.4(5) . . . . ?
O1 Cd1 O5 C29 -77.6(3) . . . . ?
O6 Cd1 O5 C29 -3.6(3) . . . . ?
O4 Cd1 O5 C29 124.4(3) 4 . . . ?
O5 Cd1 O6 C29 3.7(3) . . . . ?
N4 Cd1 O6 C29 80.9(5) 1_655 . . . ?
O3 Cd1 O6 C29 -98.0(3) 4 . . . ?
N1 Cd1 O6 C29 -174.3(3) . . . . ?
O1 Cd1 O6 C29 107.9(3) . . . . ?
O4 Cd1 O6 C29 -57.6(3) 4 . . . ?
O5 Cd1 N1 C14 62.7(5) . . . . ?
N4 Cd1 N1 C14 -130.9(4) 1_655 . . . ?
O3 Cd1 N1 C14 -14.4(4) 4 . . . ?
O1 Cd1 N1 C14 145.1(4) . . . . ?
O6 Cd1 N1 C14 66.0(4) . . . . ?
O4 Cd1 N1 C14 -55.4(4) 4 . . . ?
C29 Cd1 N1 C14 62.9(4) . . . . ?
O5 Cd1 N1 N2 -110.4(4) . . . . ?
N4 Cd1 N1 N2 55.9(3) 1_655 . . . ?
O3 Cd1 N1 N2 172.5(4) 4 . . . ?
O1 Cd1 N1 N2 -28.0(3) . . . . ?
O6 Cd1 N1 N2 -107.1(4) . . . . ?
O4 Cd1 N1 N2 131.5(3) 4 . . . ?
C29 Cd1 N1 N2 -110.2(3) . . . . ?
C14 N1 N2 C15 0.5(5) . . . . ?
Cd1 N1 N2 C15 174.7(3) . . . . ?
C14 N1 N2 Cd2 -178.8(3) . . . . ?
Cd1 N1 N2 Cd2 -4.6(4) . . . . ?
N5 Cd2 N2 C15 132.2(5) 1_655 . . . ?
N5 Cd2 N2 C15 -47.8(5) 7_445 . . . ?
O1 Cd2 N2 C15 36.0(5) 7_545 . . . ?
O1 Cd2 N2 C15 -144.0(5) . . . . ?
N5 Cd2 N2 N1 -48.9(3) 1_655 . . . ?
N5 Cd2 N2 N1 131.1(3) 7_445 . . . ?
O1 Cd2 N2 N1 -145.1(3) 7_545 . . . ?
O1 Cd2 N2 N1 34.9(3) . . . . ?
C16 N4 N5 C17 -0.3(5) . . . . ?
Cd1 N4 N5 C17 -173.6(3) 1_455 . . . ?
C16 N4 N5 Cd2 174.6(3) . . . 1_455 ?
Cd1 N4 N5 Cd2 1.3(4) 1_455 . . 1_455 ?
C8 C1 C2 C7 66.1(7) . . . . ?
C8 C1 C2 C3 -115.0(6) . . . . ?
C7 C2 C3 C4 1.0(9) . . . . ?
C1 C2 C3 C4 -177.9(5) . . . . ?
C2 C3 C4 C5 -1.4(10) . . . . ?
C3 C4 C5 C6 0.9(9) . . . . ?
C3 C4 C5 N3 179.0(5) . . . . ?
C14 N3 C5 C6 -164.0(5) . . . . ?
C15 N3 C5 C6 20.6(8) . . . . ?
C14 N3 C5 C4 17.9(7) . . . . ?
C15 N3 C5 C4 -157.5(5) . . . . ?
C4 C5 C6 C7 0.0(9) . . . . ?
N3 C5 C6 C7 -178.1(5) . . . . ?
C3 C2 C7 C6 -0.1(9) . . . . ?
C1 C2 C7 C6 178.8(5) . . . . ?
C5 C6 C7 C2 -0.4(9) . . . . ?
C2 C1 C8 C9 59.2(7) . . . . ?
C2 C1 C8 C13 -123.3(5) . . . . ?
C13 C8 C9 C10 -1.2(8) . . . . ?
C1 C8 C9 C10 176.3(5) . . . . ?
C8 C9 C10 C11 -0.2(8) . . . . ?
C9 C10 C11 C12 0.9(8) . . . . ?
C9 C10 C11 N6 180.0(5) . . . . ?
C17 N6 C11 C12 38.3(7) . . . . ?
C16 N6 C11 C12 -142.6(5) . . . . ?
C17 N6 C11 C10 -140.8(5) . . . . ?
C16 N6 C11 C10 38.3(6) . . . . ?
C10 C11 C12 C13 -0.2(8) . . . . ?
N6 C11 C12 C13 -179.3(5) . . . . ?
C9 C8 C13 C12 1.9(8) . . . . ?
C1 C8 C13 C12 -175.6(5) . . . . ?
C11 C12 C13 C8 -1.2(9) . . . . ?
N2 N1 C14 N3 0.5(5) . . . . ?
Cd1 N1 C14 N3 -173.6(3) . . . . ?
C15 N3 C14 N1 -1.3(5) . . . . ?
C5 N3 C14 N1 -177.5(4) . . . . ?
N1 N2 C15 N3 -1.3(6) . . . . ?
Cd2 N2 C15 N3 177.7(3) . . . . ?
C14 N3 C15 N2 1.5(6) . . . . ?
C5 N3 C15 N2 177.7(4) . . . . ?
N5 N4 C16 N6 0.4(5) . . . . ?
Cd1 N4 C16 N6 172.7(3) 1_455 . . . ?
C17 N6 C16 N4 -0.3(5) . . . . ?
C11 N6 C16 N4 -179.6(4) . . . . ?
N4 N5 C17 N6 0.1(5) . . . . ?
Cd2 N5 C17 N6 -174.3(3) 1_455 . . . ?
C16 N6 C17 N5 0.1(5) . . . . ?
C11 N6 C17 N5 179.4(4) . . . . ?
C23 C18 C19 C20 0.5(9) . . . . ?
C24 C18 C19 C20 179.8(5) . . . . ?
C18 C19 C20 C21 -0.3(9) . . . . ?
C19 C20 C21 C22 -1.0(9) . . . . ?
C19 C20 C21 C25 -179.1(5) . . . . ?
C20 C21 C22 C23 2.1(9) . . . . ?
C25 C21 C22 C23 -179.8(5) . . . . ?
C19 C18 C23 C22 0.5(9) . . . . ?
C24 C18 C23 C22 -178.7(5) . . . . ?
C21 C22 C23 C18 -1.9(9) . . . . ?
Cd2 O1 C24 O2 80.1(6) . . . . ?
Cd1 O1 C24 O2 -42.1(6) . . . . ?
Cd2 O1 C24 C18 -100.8(4) . . . . ?
Cd1 O1 C24 C18 136.9(3) . . . . ?
C23 C18 C24 O2 164.9(5) . . . . ?
C19 C18 C24 O2 -14.3(7) . . . . ?
C23 C18 C24 O1 -14.1(7) . . . . ?
C19 C18 C24 O1 166.6(5) . . . . ?
Cd1 O4 C25 O3 4.1(5) 4_545 . . . ?
Cd1 O4 C25 C21 -175.7(4) 4_545 . . . ?
Cd1 O3 C25 O4 -4.7(6) 4_545 . . . ?
Cd1 O3 C25 C21 175.1(3) 4_545 . . . ?
C22 C21 C25 O4 -8.0(8) . . . . ?
C20 C21 C25 O4 170.1(5) . . . . ?
C22 C21 C25 O3 172.2(5) . . . . ?
C20 C21 C25 O3 -9.7(8) . . . . ?
C28 C26 C27 C28 -0.8(10) 7_546 . . . ?
C29 C26 C27 C28 177.5(5) . . . . ?
C26 C27 C28 C26 0.9(10) . . . 7_546 ?
Cd1 O6 C29 O5 -6.3(5) . . . . ?
Cd1 O6 C29 C26 173.0(4) . . . . ?
Cd1 O5 C29 O6 7.1(5) . . . . ?
Cd1 O5 C29 C26 -172.1(4) . . . . ?
C27 C26 C29 O6 -168.6(5) . . . . ?
C28 C26 C29 O6 9.7(7) 7_546 . . . ?
C27 C26 C29 O5 10.7(7) . . . . ?
C28 C26 C29 O5 -171.0(5) 7_546 . . . ?
C27 C26 C29 Cd1 -29(2) . . . . ?
C28 C26 C29 Cd1 149.3(19) 7_546 . . . ?
O5 Cd1 C29 O6 -173.5(5) . . . . ?
N4 Cd1 C29 O6 -147.8(3) 1_655 . . . ?
O3 Cd1 C29 O6 79.3(3) 4 . . . ?
N1 Cd1 C29 O6 6.8(3) . . . . ?
O1 Cd1 C29 O6 -69.9(3) . . . . ?
O4 Cd1 C29 O6 129.8(3) 4 . . . ?
N4 Cd1 C29 O5 25.7(4) 1_655 . . . ?
O3 Cd1 C29 O5 -107.3(3) 4 . . . ?
N1 Cd1 C29 O5 -179.7(3) . . . . ?
O1 Cd1 C29 O5 103.6(3) . . . . ?
O6 Cd1 C29 O5 173.5(5) . . . . ?
O4 Cd1 C29 O5 -56.7(3) 4 . . . ?
O5 Cd1 C29 C26 44(2) . . . . ?
N4 Cd1 C29 C26 70(2) 1_655 . . . ?
O3 Cd1 C29 C26 -63(2) 4 . . . ?
N1 Cd1 C29 C26 -136(2) . . . . ?
O1 Cd1 C29 C26 147(2) . . . . ?
O6 Cd1 C29 C26 -143(2) . . . . ?
O4 Cd1 C29 C26 -13(2) 4 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H1W O2 0.91(2) 2.21(2) 2.773(7) 119(2) 2_655
O7 H2W O5 0.91(2) 2.41(2) 2.858(6) 110.2(19) .

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.621
_refine_diff_density_min         -0.669
_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_cd-btpm-meip
_database_code_depnum_ccdc_archive 'CCDC 1420647'
_audit_update_record             
;
2015-08-25 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H30.50 Cd2 N6 O10.25'
_chemical_formula_weight         923.95

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   P21/a
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_Int_Tables_number      14


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

_cell_length_a                   16.095(3)
_cell_length_b                   16.492(3)
_cell_length_c                   16.308(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.020(5)
_cell_angle_gamma                90.00
_cell_volume                     3821.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13243
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.3


_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1842
_exptl_absorpt_coefficient_mu    1.176
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6506
_exptl_absorpt_correction_T_max  0.7988
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            35577
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         25.35
_reflns_number_total             6890
_reflns_number_gt                5907
_reflns_threshold_expression     >2sigma(I)


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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0890P)²+2.9400P] 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         6890
_refine_ls_number_parameters     503
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1686
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.131
_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
Cd1 Cd -0.16475(3) 0.27358(3) 0.17587(3) 0.03289(17) Uani 1 1 d . . .
Cd2 Cd 0.10988(3) 0.30290(3) 0.29048(3) 0.03208(17) Uani 1 1 d . . .
O1 O -0.0290(3) 0.3787(3) 0.2089(3) 0.0468(12) Uani 1 1 d . . .
O2 O -0.1769(3) 0.3931(3) 0.1059(4) 0.0531(13) Uani 1 1 d . . .
O3 O -0.2668(3) 0.6228(3) -0.1380(3) 0.0504(13) Uani 1 1 d . . .
O4 O -0.1998(4) 0.7316(3) -0.0564(4) 0.0525(13) Uani 1 1 d . . .
O5 O -0.2511(3) 0.3094(3) 0.2501(3) 0.0424(11) Uani 1 1 d . . .
O6 O -0.2796(4) 0.2896(3) 0.3690(4) 0.0514(13) Uani 1 1 d . . .
O7 O -0.1970(4) 0.5002(3) 0.6134(3) 0.0576(14) Uani 1 1 d . . .
O8 O -0.1512(4) 0.6195(3) 0.5845(4) 0.0596(14) Uani 1 1 d . . .
O9 O 0.2099(3) 0.3914(3) 0.2736(3) 0.0424(11) Uani 1 1 d D . .
H1W H 0.221(5) 0.408(3) 0.228(3) 0.051 Uiso 1 1 d D . .
H2W H 0.212(5) 0.437(2) 0.304(4) 0.051 Uiso 1 1 d D . .
N1 N -0.0646(4) 0.2246(3) 0.3187(4) 0.0361(12) Uani 1 1 d . . .
N2 N 0.0315(4) 0.2330(3) 0.3617(3) 0.0368(13) Uani 1 1 d . . .
N3 N -0.0082(4) 0.1655(3) 0.4521(4) 0.0384(13) Uani 1 1 d . . .
N4 N 0.0248(4) 0.2222(3) 1.1550(4) 0.0339(12) Uani 1 1 d . . .
N5 N -0.0704(4) 0.2192(4) 1.1121(4) 0.0418(14) Uani 1 1 d . . .
N6 N -0.0192(3) 0.1534(3) 1.0282(3) 0.0346(12) Uani 1 1 d . . .
C1 C -0.0046(6) -0.0353(4) 0.7400(4) 0.0475(17) Uani 1 1 d . . .
H1A H 0.0517 -0.0685 0.7660 0.057 Uiso 1 1 calc R . .
H1B H -0.0587 -0.0711 0.7119 0.057 Uiso 1 1 calc R . .
C2 C -0.0038(5) 0.0196(4) 0.6668(4) 0.0389(15) Uani 1 1 d . . .
C3 C 0.0749(5) 0.0278(5) 0.6548(5) 0.0521(19) Uani 1 1 d . . .
H3A H 0.1295 0.0002 0.6946 0.063 Uiso 1 1 calc R . .
C4 C 0.0754(5) 0.0760(5) 0.5854(5) 0.0522(19) Uani 1 1 d . . .
H4A H 0.1290 0.0801 0.5776 0.063 Uiso 1 1 calc R . .
C5 C -0.0046(5) 0.1171(4) 0.5288(4) 0.0374(15) Uani 1 1 d . . .
C6 C -0.0846(5) 0.1128(5) 0.5393(5) 0.054(2) Uani 1 1 d . . .
H6A H -0.1379 0.1430 0.5018 0.065 Uiso 1 1 calc R . .
C7 C -0.0829(6) 0.0622(5) 0.6075(5) 0.061(2) Uani 1 1 d . . .
H7A H -0.1373 0.0567 0.6135 0.073 Uiso 1 1 calc R . .
C8 C -0.0089(5) 0.0137(4) 0.8176(4) 0.0413(16) Uani 1 1 d . . .
C9 C 0.0696(5) 0.0492(6) 0.8846(5) 0.059(2) Uani 1 1 d . . .
H9A H 0.1268 0.0421 0.8844 0.071 Uiso 1 1 calc R . .
C10 C 0.0659(6) 0.0957(6) 0.9531(5) 0.063(2) Uani 1 1 d . . .
H10A H 0.1201 0.1206 0.9980 0.075 Uiso 1 1 calc R . .
C11 C -0.0170(5) 0.1052(4) 0.9548(4) 0.0358(14) Uani 1 1 d . . .
C12 C -0.0961(6) 0.0710(6) 0.8889(5) 0.063(2) Uani 1 1 d . . .
H12A H -0.1531 0.0787 0.8895 0.076 Uiso 1 1 calc R . .
C13 C -0.0925(5) 0.0250(5) 0.8211(5) 0.059(2) Uani 1 1 d . . .
H13A H -0.1472 0.0007 0.7764 0.071 Uiso 1 1 calc R . .
C14 C -0.0865(4) 0.1843(4) 0.3739(4) 0.0346(14) Uani 1 1 d . . .
H14A H -0.1473 0.1703 0.3612 0.042 Uiso 1 1 calc R . .
C15 C 0.0641(5) 0.1976(4) 0.4411(5) 0.0425(16) Uani 1 1 d . . .
H15A H 0.1274 0.1944 0.4845 0.051 Uiso 1 1 calc R . .
C16 C 0.0546(5) 0.1827(4) 1.1043(4) 0.0401(16) Uani 1 1 d . . .
H16A H 0.1174 0.1759 1.1188 0.048 Uiso 1 1 calc R . .
C17 C -0.0970(5) 0.1773(5) 1.0360(5) 0.0457(17) Uani 1 1 d . . .
H17A H -0.1590 0.1655 0.9936 0.055 Uiso 1 1 calc R . .
C18 C -0.0711(5) 0.4913(4) 0.1038(5) 0.0402(16) Uani 1 1 d . . .
C19 C -0.1422(5) 0.5350(4) 0.0337(4) 0.0392(15) Uani 1 1 d . . .
H19A H -0.2035 0.5154 0.0070 0.047 Uiso 1 1 calc R . .
C20 C -0.1243(4) 0.6063(4) 0.0029(4) 0.0394(15) Uani 1 1 d . . .
C21 C -0.0316(5) 0.6327(5) 0.0387(5) 0.0529(19) Uani 1 1 d . . .
H21A H -0.0195 0.6816 0.0180 0.063 Uiso 1 1 calc R . .
C22 C 0.0448(5) 0.5875(5) 0.1055(5) 0.057(2) Uani 1 1 d . . .
C23 C 0.0200(5) 0.5183(4) 0.1377(5) 0.0458(17) Uani 1 1 d . . .
H23A H 0.0677 0.4886 0.1848 0.055 Uiso 1 1 calc R . .
C24 C -0.0933(5) 0.4164(4) 0.1415(4) 0.0403(16) Uani 1 1 d . . .
C25 C -0.2018(5) 0.6565(4) -0.0700(5) 0.0381(15) Uani 1 1 d . . .
C26 C 0.1447(6) 0.6128(7) 0.1398(7) 0.084(3) Uani 1 1 d . . .
H26A H 0.1857 0.5744 0.1850 0.126 Uiso 1 1 calc R . .
H26B H 0.1542 0.6655 0.1677 0.126 Uiso 1 1 calc R . .
H26C H 0.1586 0.6147 0.0886 0.126 Uiso 1 1 calc R . .
C27 C -0.1963(4) 0.4084(4) 0.3712(4) 0.0370(15) Uani 1 1 d . . .
C28 C -0.2009(5) 0.4375(4) 0.4484(4) 0.0376(15) Uani 1 1 d . . .
H28A H -0.2304 0.4067 0.4749 0.045 Uiso 1 1 calc R . .
C29 C -0.1624(5) 0.5116(4) 0.4868(5) 0.0463(17) Uani 1 1 d . . .
C30 C -0.1154(5) 0.5555(4) 0.4484(5) 0.0522(19) Uani 1 1 d . . .
H30A H -0.0882 0.6050 0.4748 0.063 Uiso 1 1 calc R . .
C31 C -0.1077(6) 0.5277(5) 0.3716(6) 0.057(2) Uani 1 1 d . . .
C32 C -0.1506(5) 0.4540(4) 0.3335(5) 0.0429(16) Uani 1 1 d . . .
H32A H -0.1485 0.4348 0.2809 0.051 Uiso 1 1 calc R . .
C33 C -0.2445(4) 0.3301(4) 0.3283(4) 0.0356(15) Uani 1 1 d . . .
C34 C -0.1700(5) 0.5453(4) 0.5683(5) 0.0441(17) Uani 1 1 d . . .
C35 C -0.0581(8) 0.5748(6) 0.3291(7) 0.082(3) Uani 1 1 d . . .
H35A H -0.0317 0.6233 0.3645 0.123 Uiso 1 1 calc R . .
H35B H -0.1020 0.5891 0.2664 0.123 Uiso 1 1 calc R . .
H35C H -0.0086 0.5423 0.3290 0.123 Uiso 1 1 calc R . .
O10 O 0.2273(5) 0.6644(5) 0.3802(5) 0.068(2) Uani 0.75 1 d P . .
O11 O 0.1582(14) 0.7223(12) 0.3684(17) 0.060(6) Uani 0.25 1 d P . .
O12 O -0.1989(15) 0.7329(19) 0.1266(16) 0.081(9) Uani 0.25 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.241(5) . ?
Cd1 O4 2.245(5) 2_445 ?
Cd1 N1 2.270(5) . ?
Cd1 O5 2.309(4) . ?
Cd1 N5 2.382(5) 1_554 ?
Cd1 O1 2.639(5) . ?
Cd2 O8 2.227(5) 3_566 ?
Cd2 O6 2.235(5) 4_665 ?
Cd2 O9 2.283(4) . ?
Cd2 O1 2.353(4) . ?
Cd2 N2 2.376(5) . ?
Cd2 N4 2.384(5) 1_554 ?
O1 C24 1.263(8) . ?
O2 C24 1.249(8) . ?
O3 C25 1.242(8) . ?
O4 C25 1.256(9) . ?
O4 Cd1 2.245(5) 2_455 ?
O5 C33 1.274(7) . ?
O6 C33 1.247(8) . ?
O6 Cd2 2.235(5) 4_565 ?
O7 C34 1.258(8) . ?
O8 C34 1.259(9) . ?
O8 Cd2 2.227(5) 3_566 ?
O9 H1W 0.89(2) . ?
O9 H2W 0.90(2) . ?
N1 C14 1.293(8) . ?
N1 N2 1.373(7) . ?
N2 C15 1.286(8) . ?
N3 C14 1.342(8) . ?
N3 C15 1.366(8) . ?
N3 C5 1.462(8) . ?
N4 C16 1.309(8) . ?
N4 N5 1.354(7) . ?
N4 Cd2 2.384(5) 1_556 ?
N5 C17 1.305(8) . ?
N5 Cd1 2.382(5) 1_556 ?
N6 C16 1.342(8) . ?
N6 C17 1.374(8) . ?
N6 C11 1.451(7) . ?
C1 C2 1.502(9) . ?
C1 C8 1.531(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.376(10) . ?
C2 C7 1.377(10) . ?
C3 C4 1.387(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.362(10) . ?
C4 H4A 0.9300 . ?
C5 C6 1.377(9) . ?
C6 C7 1.380(10) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.354(10) . ?
C8 C13 1.386(10) . ?
C9 C10 1.379(10) . ?
C9 H9A 0.9300 . ?
C10 C11 1.357(10) . ?
C10 H10A 0.9300 . ?
C11 C12 1.345(10) . ?
C12 C13 1.365(10) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C23 1.375(10) . ?
C18 C19 1.381(9) . ?
C18 C24 1.496(9) . ?
C19 C20 1.362(10) . ?
C19 H19A 0.9300 . ?
C20 C21 1.393(10) . ?
C20 C25 1.504(9) . ?
C21 C22 1.412(10) . ?
C21 H21A 0.9300 . ?
C22 C23 1.391(10) . ?
C22 C26 1.493(11) . ?
C23 H23A 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C32 1.381(9) . ?
C27 C28 1.381(9) . ?
C27 C33 1.501(9) . ?
C28 C29 1.380(9) . ?
C28 H28A 0.9300 . ?
C29 C30 1.392(10) . ?
C29 C34 1.497(9) . ?
C30 C31 1.392(10) . ?
C30 H30A 0.9300 . ?
C31 C32 1.392(10) . ?
C31 C35 1.499(11) . ?
C32 H32A 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
O10 O11 1.409(18) . ?

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
O2 Cd1 O4 90.73(19) . 2_445 ?
O2 Cd1 N1 133.34(19) . . ?
O4 Cd1 N1 135.48(19) 2_445 . ?
O2 Cd1 O5 96.44(18) . . ?
O4 Cd1 O5 87.46(17) 2_445 . ?
N1 Cd1 O5 82.25(18) . . ?
O2 Cd1 N5 91.7(2) . 1_554 ?
O4 Cd1 N5 93.64(19) 2_445 1_554 ?
N1 Cd1 N5 91.3(2) . 1_554 ?
O5 Cd1 N5 171.79(19) . 1_554 ?
O2 Cd1 O1 52.50(16) . . ?
O4 Cd1 O1 138.87(17) 2_445 . ?
N1 Cd1 O1 84.49(16) . . ?
O5 Cd1 O1 111.69(15) . . ?
N5 Cd1 O1 72.52(17) 1_554 . ?
O8 Cd2 O6 93.0(2) 3_566 4_665 ?
O8 Cd2 O9 79.55(19) 3_566 . ?
O6 Cd2 O9 95.11(18) 4_665 . ?
O8 Cd2 O1 90.5(2) 3_566 . ?
O6 Cd2 O1 167.47(19) 4_665 . ?
O9 Cd2 O1 97.36(17) . . ?
O8 Cd2 N2 80.24(19) 3_566 . ?
O6 Cd2 N2 81.45(19) 4_665 . ?
O9 Cd2 N2 159.29(18) . . ?
O1 Cd2 N2 87.31(18) . . ?
O8 Cd2 N4 164.4(2) 3_566 1_554 ?
O6 Cd2 N4 96.08(19) 4_665 1_554 ?
O9 Cd2 N4 112.04(18) . 1_554 ?
O1 Cd2 N4 78.06(17) . 1_554 ?
N2 Cd2 N4 88.65(18) . 1_554 ?
C24 O1 Cd2 157.8(5) . . ?
C24 O1 Cd1 83.4(4) . . ?
Cd2 O1 Cd1 103.97(16) . . ?
C24 O2 Cd1 102.5(4) . . ?
C25 O4 Cd1 102.5(4) . 2_455 ?
C33 O5 Cd1 143.6(4) . . ?
C33 O6 Cd2 119.8(4) . 4_565 ?
C34 O8 Cd2 133.6(5) . 3_566 ?
Cd2 O9 H1W 137(4) . . ?
Cd2 O9 H2W 108(4) . . ?
H1W O9 H2W 104(3) . . ?
C14 N1 N2 107.9(5) . . ?
C14 N1 Cd1 127.1(4) . . ?
N2 N1 Cd1 125.1(4) . . ?
C15 N2 N1 107.2(5) . . ?
C15 N2 Cd2 130.8(4) . . ?
N1 N2 Cd2 122.0(4) . . ?
C14 N3 C15 105.2(5) . . ?
C14 N3 C5 125.6(5) . . ?
C15 N3 C5 129.1(6) . . ?
C16 N4 N5 108.5(5) . . ?
C16 N4 Cd2 130.0(4) . 1_556 ?
N5 N4 Cd2 121.1(4) . 1_556 ?
C17 N5 N4 107.3(5) . . ?
C17 N5 Cd1 128.5(4) . 1_556 ?
N4 N5 Cd1 124.0(4) . 1_556 ?
C16 N6 C17 105.1(5) . . ?
C16 N6 C11 127.3(5) . . ?
C17 N6 C11 127.6(5) . . ?
C2 C1 C8 111.1(5) . . ?
C2 C1 H1A 109.4 . . ?
C8 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
C8 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C3 C2 C7 117.3(6) . . ?
C3 C2 C1 121.6(6) . . ?
C7 C2 C1 121.0(6) . . ?
C2 C3 C4 122.1(7) . . ?
C2 C3 H3A 118.9 . . ?
C4 C3 H3A 118.9 . . ?
C5 C4 C3 118.1(7) . . ?
C5 C4 H4A 120.9 . . ?
C3 C4 H4A 120.9 . . ?
C4 C5 C6 122.2(6) . . ?
C4 C5 N3 119.8(6) . . ?
C6 C5 N3 118.1(6) . . ?
C5 C6 C7 117.7(7) . . ?
C5 C6 H6A 121.1 . . ?
C7 C6 H6A 121.1 . . ?
C2 C7 C6 122.4(7) . . ?
C2 C7 H7A 118.8 . . ?
C6 C7 H7A 118.8 . . ?
C9 C8 C13 117.7(6) . . ?
C9 C8 C1 120.6(7) . . ?
C13 C8 C1 121.8(7) . . ?
C8 C9 C10 121.0(7) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C11 C10 C9 119.8(7) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C12 C11 C10 120.4(6) . . ?
C12 C11 N6 120.5(6) . . ?
C10 C11 N6 119.0(6) . . ?
C11 C12 C13 119.7(7) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 C8 121.3(7) . . ?
C12 C13 H13A 119.4 . . ?
C8 C13 H13A 119.4 . . ?
N1 C14 N3 109.8(6) . . ?
N1 C14 H14A 125.1 . . ?
N3 C14 H14A 125.1 . . ?
N2 C15 N3 109.8(6) . . ?
N2 C15 H15A 125.1 . . ?
N3 C15 H15A 125.1 . . ?
N4 C16 N6 109.6(6) . . ?
N4 C16 H16A 125.2 . . ?
N6 C16 H16A 125.2 . . ?
N5 C17 N6 109.5(6) . . ?
N5 C17 H17A 125.2 . . ?
N6 C17 H17A 125.2 . . ?
C23 C18 C19 118.5(6) . . ?
C23 C18 C24 121.1(6) . . ?
C19 C18 C24 120.4(6) . . ?
C20 C19 C18 121.3(6) . . ?
C20 C19 H19A 119.3 . . ?
C18 C19 H19A 119.3 . . ?
C19 C20 C21 119.0(6) . . ?
C19 C20 C25 121.8(6) . . ?
C21 C20 C25 119.2(6) . . ?
C20 C21 C22 122.1(7) . . ?
C20 C21 H21A 118.9 . . ?
C22 C21 H21A 118.9 . . ?
C23 C22 C21 115.1(7) . . ?
C23 C22 C26 122.5(7) . . ?
C21 C22 C26 122.4(7) . . ?
C18 C23 C22 123.7(6) . . ?
C18 C23 H23A 118.2 . . ?
C22 C23 H23A 118.2 . . ?
O2 C24 O1 121.1(6) . . ?
O2 C24 C18 118.4(6) . . ?
O1 C24 C18 120.5(6) . . ?
O3 C25 O4 122.7(6) . . ?
O3 C25 C20 119.8(6) . . ?
O4 C25 C20 117.4(6) . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C32 C27 C28 119.0(6) . . ?
C32 C27 C33 121.8(6) . . ?
C28 C27 C33 119.1(6) . . ?
C29 C28 C27 121.1(7) . . ?
C29 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
C28 C29 C30 118.6(6) . . ?
C28 C29 C34 121.7(7) . . ?
C30 C29 C34 119.7(6) . . ?
C31 C30 C29 122.0(6) . . ?
C31 C30 H30A 119.0 . . ?
C29 C30 H30A 119.0 . . ?
C32 C31 C30 117.1(7) . . ?
C32 C31 C35 120.5(7) . . ?
C30 C31 C35 122.4(7) . . ?
C27 C32 C31 122.2(6) . . ?
C27 C32 H32A 118.9 . . ?
C31 C32 H32A 118.9 . . ?
O6 C33 O5 122.9(6) . . ?
O6 C33 C27 118.4(6) . . ?
O5 C33 C27 118.6(6) . . ?
O7 C34 O8 124.5(6) . . ?
O7 C34 C29 119.6(6) . . ?
O8 C34 C29 115.8(6) . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 Cd2 O1 C24 136.9(12) 3_566 . . . ?
O6 Cd2 O1 C24 -116.7(13) 4_665 . . . ?
O9 Cd2 O1 C24 57.4(12) . . . . ?
N2 Cd2 O1 C24 -142.9(12) . . . . ?
N4 Cd2 O1 C24 -53.7(12) 1_554 . . . ?
O8 Cd2 O1 Cd1 -116.0(2) 3_566 . . . ?
O6 Cd2 O1 Cd1 -9.6(9) 4_665 . . . ?
O9 Cd2 O1 Cd1 164.50(18) . . . . ?
N2 Cd2 O1 Cd1 -35.76(18) . . . . ?
N4 Cd2 O1 Cd1 53.43(18) 1_554 . . . ?
O2 Cd1 O1 C24 -4.1(4) . . . . ?
O4 Cd1 O1 C24 27.2(5) 2_445 . . . ?
N1 Cd1 O1 C24 -164.7(4) . . . . ?
O5 Cd1 O1 C24 -85.3(4) . . . . ?
N5 Cd1 O1 C24 102.2(4) 1_554 . . . ?
O2 Cd1 O1 Cd2 -162.7(3) . . . . ?
O4 Cd1 O1 Cd2 -131.4(2) 2_445 . . . ?
N1 Cd1 O1 Cd2 36.68(19) . . . . ?
O5 Cd1 O1 Cd2 116.07(19) . . . . ?
N5 Cd1 O1 Cd2 -56.5(2) 1_554 . . . ?
O4 Cd1 O2 C24 -155.8(4) 2_445 . . . ?
N1 Cd1 O2 C24 31.3(5) . . . . ?
O5 Cd1 O2 C24 116.7(4) . . . . ?
N5 Cd1 O2 C24 -62.1(4) 1_554 . . . ?
O1 Cd1 O2 C24 4.2(4) . . . . ?
O2 Cd1 O5 C33 -102.8(7) . . . . ?
O4 Cd1 O5 C33 166.7(7) 2_445 . . . ?
N1 Cd1 O5 C33 30.2(7) . . . . ?
O1 Cd1 O5 C33 -50.7(8) . . . . ?
O2 Cd1 N1 C14 134.4(5) . . . . ?
O4 Cd1 N1 C14 -35.5(7) 2_445 . . . ?
O5 Cd1 N1 C14 42.9(5) . . . . ?
N5 Cd1 N1 C14 -132.0(6) 1_554 . . . ?
O1 Cd1 N1 C14 155.7(6) . . . . ?
O2 Cd1 N1 N2 -45.7(6) . . . . ?
O4 Cd1 N1 N2 144.4(4) 2_445 . . . ?
O5 Cd1 N1 N2 -137.3(5) . . . . ?
N5 Cd1 N1 N2 47.9(5) 1_554 . . . ?
O1 Cd1 N1 N2 -24.4(5) . . . . ?
C14 N1 N2 C15 -0.1(7) . . . . ?
Cd1 N1 N2 C15 180.0(5) . . . . ?
C14 N1 N2 Cd2 -179.9(4) . . . . ?
Cd1 N1 N2 Cd2 0.2(6) . . . . ?
O8 Cd2 N2 C15 -61.5(6) 3_566 . . . ?
O6 Cd2 N2 C15 33.1(6) 4_665 . . . ?
O9 Cd2 N2 C15 -48.7(9) . . . . ?
O1 Cd2 N2 C15 -152.5(6) . . . . ?
N4 Cd2 N2 C15 129.4(6) 1_554 . . . ?
O8 Cd2 N2 N1 118.2(5) 3_566 . . . ?
O6 Cd2 N2 N1 -147.2(5) 4_665 . . . ?
O9 Cd2 N2 N1 131.0(5) . . . . ?
O1 Cd2 N2 N1 27.3(4) . . . . ?
N4 Cd2 N2 N1 -50.8(4) 1_554 . . . ?
C16 N4 N5 C17 0.4(8) . . . . ?
Cd2 N4 N5 C17 173.9(5) 1_556 . . . ?
C16 N4 N5 Cd1 176.0(4) . . . 1_556 ?
Cd2 N4 N5 Cd1 -10.5(7) 1_556 . . 1_556 ?
C8 C1 C2 C3 110.5(8) . . . . ?
C8 C1 C2 C7 -71.0(9) . . . . ?
C7 C2 C3 C4 -0.9(12) . . . . ?
C1 C2 C3 C4 177.6(7) . . . . ?
C2 C3 C4 C5 1.2(12) . . . . ?
C3 C4 C5 C6 0.7(12) . . . . ?
C3 C4 C5 N3 -177.3(7) . . . . ?
C14 N3 C5 C4 154.4(7) . . . . ?
C15 N3 C5 C4 -21.9(10) . . . . ?
C14 N3 C5 C6 -23.6(10) . . . . ?
C15 N3 C5 C6 160.0(7) . . . . ?
C4 C5 C6 C7 -2.7(12) . . . . ?
N3 C5 C6 C7 175.3(7) . . . . ?
C3 C2 C7 C6 -1.2(12) . . . . ?
C1 C2 C7 C6 -179.8(7) . . . . ?
C5 C6 C7 C2 3.0(13) . . . . ?
C2 C1 C8 C9 -78.9(9) . . . . ?
C2 C1 C8 C13 99.7(8) . . . . ?
C13 C8 C9 C10 -0.8(13) . . . . ?
C1 C8 C9 C10 177.8(8) . . . . ?
C8 C9 C10 C11 1.2(14) . . . . ?
C9 C10 C11 C12 -1.6(13) . . . . ?
C9 C10 C11 N6 179.1(7) . . . . ?
C16 N6 C11 C12 171.2(8) . . . . ?
C17 N6 C11 C12 -7.2(11) . . . . ?
C16 N6 C11 C10 -9.6(11) . . . . ?
C17 N6 C11 C10 172.1(8) . . . . ?
C10 C11 C12 C13 1.6(13) . . . . ?
N6 C11 C12 C13 -179.2(7) . . . . ?
C11 C12 C13 C8 -1.2(14) . . . . ?
C9 C8 C13 C12 0.8(13) . . . . ?
C1 C8 C13 C12 -177.8(8) . . . . ?
N2 N1 C14 N3 0.0(7) . . . . ?
Cd1 N1 C14 N3 179.9(4) . . . . ?
C15 N3 C14 N1 0.1(7) . . . . ?
C5 N3 C14 N1 -177.0(6) . . . . ?
N1 N2 C15 N3 0.1(8) . . . . ?
Cd2 N2 C15 N3 179.9(4) . . . . ?
C14 N3 C15 N2 -0.1(8) . . . . ?
C5 N3 C15 N2 176.8(6) . . . . ?
N5 N4 C16 N6 0.0(8) . . . . ?
Cd2 N4 C16 N6 -172.7(4) 1_556 . . . ?
C17 N6 C16 N4 -0.4(8) . . . . ?
C11 N6 C16 N4 -179.0(6) . . . . ?
N4 N5 C17 N6 -0.7(8) . . . . ?
Cd1 N5 C17 N6 -176.0(4) 1_556 . . . ?
C16 N6 C17 N5 0.7(8) . . . . ?
C11 N6 C17 N5 179.3(6) . . . . ?
C23 C18 C19 C20 -4.7(11) . . . . ?
C24 C18 C19 C20 175.4(6) . . . . ?
C18 C19 C20 C21 4.3(11) . . . . ?
C18 C19 C20 C25 -176.9(6) . . . . ?
C19 C20 C21 C22 0.6(12) . . . . ?
C25 C20 C21 C22 -178.3(7) . . . . ?
C20 C21 C22 C23 -4.6(12) . . . . ?
C20 C21 C22 C26 176.1(9) . . . . ?
C19 C18 C23 C22 0.2(12) . . . . ?
C24 C18 C23 C22 -179.9(7) . . . . ?
C21 C22 C23 C18 4.3(12) . . . . ?
C26 C22 C23 C18 -176.4(9) . . . . ?
Cd1 O2 C24 O1 -8.1(7) . . . . ?
Cd1 O2 C24 C18 173.2(5) . . . . ?
Cd2 O1 C24 O2 117.8(11) . . . . ?
Cd1 O1 C24 O2 6.8(6) . . . . ?
Cd2 O1 C24 C18 -63.6(14) . . . . ?
Cd1 O1 C24 C18 -174.5(6) . . . . ?
C23 C18 C24 O2 -177.5(7) . . . . ?
C19 C18 C24 O2 2.4(10) . . . . ?
C23 C18 C24 O1 3.8(10) . . . . ?
C19 C18 C24 O1 -176.3(6) . . . . ?
Cd1 O4 C25 O3 1.7(7) 2_455 . . . ?
Cd1 O4 C25 C20 -174.7(5) 2_455 . . . ?
C19 C20 C25 O3 -41.2(10) . . . . ?
C21 C20 C25 O3 137.6(7) . . . . ?
C19 C20 C25 O4 135.3(7) . . . . ?
C21 C20 C25 O4 -45.9(9) . . . . ?
C32 C27 C28 C29 1.4(10) . . . . ?
C33 C27 C28 C29 -176.1(6) . . . . ?
C27 C28 C29 C30 -2.5(10) . . . . ?
C27 C28 C29 C34 177.7(6) . . . . ?
C28 C29 C30 C31 1.3(12) . . . . ?
C34 C29 C30 C31 -178.9(7) . . . . ?
C29 C30 C31 C32 0.9(12) . . . . ?
C29 C30 C31 C35 179.4(9) . . . . ?
C28 C27 C32 C31 1.0(11) . . . . ?
C33 C27 C32 C31 178.4(7) . . . . ?
C30 C31 C32 C27 -2.1(12) . . . . ?
C35 C31 C32 C27 179.4(8) . . . . ?
Cd2 O6 C33 O5 -17.2(9) 4_565 . . . ?
Cd2 O6 C33 C27 159.9(4) 4_565 . . . ?
Cd1 O5 C33 O6 -118.7(7) . . . . ?
Cd1 O5 C33 C27 64.2(9) . . . . ?
C32 C27 C33 O6 175.8(6) . . . . ?
C28 C27 C33 O6 -6.8(9) . . . . ?
C32 C27 C33 O5 -7.0(9) . . . . ?
C28 C27 C33 O5 170.4(6) . . . . ?
Cd2 O8 C34 O7 22.9(12) 3_566 . . . ?
Cd2 O8 C34 C29 -159.7(5) 3_566 . . . ?
C28 C29 C34 O7 12.5(11) . . . . ?
C30 C29 C34 O7 -167.3(7) . . . . ?
C28 C29 C34 O8 -165.0(7) . . . . ?
C30 C29 C34 O8 15.2(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H1W O3 0.89(2) 2.00(3) 2.774(7) 146(5) 3_565
O9 H2W O7 0.90(2) 1.79(3) 2.645(7) 157(6) 3_566

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.888
_refine_diff_density_min         -0.974
_refine_diff_density_rms         0.133
####################################################################### 
# 
# 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_cd-btpm-nip
_database_code_depnum_ccdc_archive 'CCDC 1420648'
_audit_update_record             
;
2015-08-25 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H24 Cd2 N8 O14'
_chemical_formula_weight         981.40

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'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/a
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_Int_Tables_number      14


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

_cell_length_a                   15.964(4)
_cell_length_b                   16.319(3)
_cell_length_c                   16.578(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.020(4)
_cell_angle_gamma                90.00
_cell_volume                     3812.5(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.6


_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    1.193
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4890
_exptl_absorpt_correction_T_max  0.7964
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24965
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.49
_reflns_number_total             8684
_reflns_number_gt                7291
_reflns_threshold_expression     >2sigma(I)


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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0740P)²+3.3600P] 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         8684
_refine_ls_number_parameters     548
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0626
_refine_ls_wR_factor_ref         0.1595
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.11495(3) 0.70281(2) 0.28863(3) 0.02689(12) Uani 1 1 d . . .
Cd2 Cd -0.16094(3) 0.72852(2) 0.17752(3) 0.02768(12) Uani 1 1 d . . .
O1 O -0.0216(3) 0.6216(2) 0.2094(3) 0.0441(11) Uani 1 1 d . . .
O2 O -0.1737(3) 0.6068(3) 0.1106(3) 0.0475(11) Uani 1 1 d . . .
O3 O -0.2718(3) 0.3826(3) -0.1357(3) 0.0463(11) Uani 1 1 d . . .
O4 O -0.1985(3) 0.2694(3) -0.0642(3) 0.0489(12) Uani 1 1 d . . .
O5 O 0.1502(19) 0.3358(15) 0.0817(18) 0.104(9) Uani 0.60 1 d P . .
O5' O 0.153(3) 0.3101(19) 0.119(2) 0.085(12) Uani 0.40 1 d P . .
O6 O 0.2034(4) 0.4276(4) 0.1856(5) 0.091(2) Uani 1 1 d . . .
O7 O -0.2414(3) 0.6770(3) 0.2531(3) 0.0413(10) Uani 1 1 d . . .
O8 O -0.2724(4) 0.7037(3) 0.3674(3) 0.0474(12) Uani 1 1 d . . .
O9 O -0.2058(4) 0.4966(3) 0.6124(3) 0.0527(13) Uani 1 1 d . . .
O10 O -0.1607(4) 0.3737(3) 0.5869(3) 0.0558(14) Uani 1 1 d . . .
O11 O -0.0075(5) 0.3493(4) 0.4009(5) 0.096(2) Uani 1 1 d . . .
O12 O -0.048(2) 0.4269(17) 0.287(2) 0.116(12) Uani 0.60 1 d P . .
O12' O -0.025(3) 0.446(2) 0.298(3) 0.073(9) Uani 0.40 1 d P . .
O13 O 0.2123(3) 0.6100(2) 0.2693(3) 0.0367(9) Uani 1 1 d D . .
H1W H 0.215(5) 0.568(2) 0.305(3) 0.044 Uiso 1 1 d D . .
H2W H 0.235(4) 0.589(3) 0.234(3) 0.044 Uiso 1 1 d D . .
O14 O 0.1984(10) 0.3315(6) 0.3744(9) 0.101(4) Uani 0.60 1 d P . .
O15 O 0.2990(10) 0.1825(11) 0.1534(12) 0.097(6) Uani 0.40 1 d P . .
N1 N 0.0298(3) 0.7820(3) 0.1576(3) 0.0314(10) Uani 1 1 d . . .
N2 N -0.0688(4) 0.7827(3) 0.1122(4) 0.0357(11) Uani 1 1 d . . .
N3 N -0.0174(3) 0.8487(3) 0.0291(3) 0.0299(10) Uani 1 1 d . . .
N4 N 0.0357(3) 0.7686(3) -0.6390(3) 0.0332(11) Uani 1 1 d . . .
N5 N -0.0614(3) 0.7760(3) -0.6804(3) 0.0301(10) Uani 1 1 d . . .
N6 N -0.0038(3) 0.8295(3) -0.5448(3) 0.0334(11) Uani 1 1 d . . .
N7 N 0.1392(5) 0.3862(4) 0.1306(6) 0.071(2) Uani 1 1 d . . .
N8 N -0.0443(5) 0.4111(4) 0.3576(5) 0.0661(19) Uani 1 1 d . . .
C1 C -0.0069(5) 1.0288(4) -0.2620(4) 0.0423(15) Uani 1 1 d . . .
H1A H 0.0493 1.0642 -0.2364 0.051 Uiso 1 1 calc R . .
H1B H -0.0630 1.0640 -0.2914 0.051 Uiso 1 1 calc R . .
C2 C -0.0109(5) 0.9819(3) -0.1852(4) 0.0336(13) Uani 1 1 d . . .
C3 C -0.0914(5) 0.9782(4) -0.1764(5) 0.0502(17) Uani 1 1 d . . .
H3A H -0.1459 1.0059 -0.2190 0.060 Uiso 1 1 calc R . .
C4 C -0.0954(5) 0.9346(4) -0.1061(5) 0.0487(17) Uani 1 1 d . . .
H4A H -0.1514 0.9332 -0.1008 0.058 Uiso 1 1 calc R . .
C5 C -0.0158(4) 0.8938(3) -0.0449(4) 0.0328(12) Uani 1 1 d . . .
C6 C 0.0666(5) 0.8964(5) -0.0519(5) 0.0542(19) Uani 1 1 d . . .
H6A H 0.1210 0.8686 -0.0092 0.065 Uiso 1 1 calc R . .
C7 C 0.0684(5) 0.9401(5) -0.1222(5) 0.0530(18) Uani 1 1 d . . .
H7A H 0.1246 0.9417 -0.1274 0.064 Uiso 1 1 calc R . .
C8 C -0.0029(5) 0.9732(3) -0.3332(4) 0.0345(13) Uani 1 1 d . . .
C9 C -0.0777(5) 0.9204(4) -0.3842(5) 0.0533(19) Uani 1 1 d . . .
H9A H -0.1297 0.9180 -0.3723 0.064 Uiso 1 1 calc R . .
C10 C -0.0773(5) 0.8719(4) -0.4513(5) 0.0522(18) Uani 1 1 d . . .
H10A H -0.1286 0.8368 -0.4853 0.063 Uiso 1 1 calc R . .
C11 C -0.0002(4) 0.8751(3) -0.4685(4) 0.0331(12) Uani 1 1 d . . .
C12 C 0.0754(5) 0.9251(4) -0.4173(5) 0.0452(16) Uani 1 1 d . . .
H12A H 0.1279 0.9270 -0.4285 0.054 Uiso 1 1 calc R . .
C13 C 0.0740(5) 0.9727(4) -0.3492(5) 0.0445(15) Uani 1 1 d . . .
H13A H 0.1268 1.0055 -0.3129 0.053 Uiso 1 1 calc R . .
C14 C 0.0588(4) 0.8225(3) 0.1066(4) 0.0332(12) Uani 1 1 d . . .
H14A H 0.1225 0.8319 0.1216 0.040 Uiso 1 1 calc R . .
C15 C -0.0949(4) 0.8217(4) 0.0365(4) 0.0389(14) Uani 1 1 d . . .
H15A H -0.1583 0.8304 -0.0077 0.047 Uiso 1 1 calc R . .
C16 C 0.0694(5) 0.8004(4) -0.5575(4) 0.0380(14) Uani 1 1 d . . .
H16A H 0.1340 0.8028 -0.5142 0.046 Uiso 1 1 calc R . .
C17 C -0.0823(4) 0.8120(3) -0.6221(4) 0.0347(13) Uani 1 1 d . . .
H17A H -0.1443 0.8242 -0.6330 0.042 Uiso 1 1 calc R . .
C18 C -0.0677(4) 0.5092(3) 0.1035(4) 0.0333(13) Uani 1 1 d . . .
C19 C -0.1416(4) 0.4675(3) 0.0338(4) 0.0331(12) Uani 1 1 d . . .
H19A H -0.2040 0.4874 0.0096 0.040 Uiso 1 1 calc R . .
C20 C -0.1229(4) 0.3953(3) -0.0004(4) 0.0332(12) Uani 1 1 d . . .
C21 C -0.0319(5) 0.3677(4) 0.0325(5) 0.0434(15) Uani 1 1 d . . .
H21A H -0.0192 0.3188 0.0104 0.052 Uiso 1 1 calc R . .
C22 C 0.0413(4) 0.4128(4) 0.0989(5) 0.0434(15) Uani 1 1 d . . .
C23 C 0.0245(5) 0.4823(4) 0.1362(5) 0.0405(14) Uani 1 1 d . . .
H23A H 0.0750 0.5108 0.1831 0.049 Uiso 1 1 calc R . .
C24 C -0.0888(5) 0.5848(3) 0.1441(5) 0.0375(14) Uani 1 1 d . . .
C25 C -0.2037(4) 0.3463(4) -0.0721(4) 0.0344(13) Uani 1 1 d . . .
C26 C -0.1894(4) 0.5821(3) 0.3764(4) 0.0344(13) Uani 1 1 d . . .
C27 C -0.1994(4) 0.5558(3) 0.4516(4) 0.0375(14) Uani 1 1 d . . .
H27A H -0.2314 0.5892 0.4746 0.045 Uiso 1 1 calc R . .
C28 C -0.1625(5) 0.4808(4) 0.4931(4) 0.0402(14) Uani 1 1 d . . .
C29 C -0.1114(5) 0.4341(4) 0.4608(5) 0.0438(15) Uani 1 1 d . . .
H29A H -0.0846 0.3839 0.4886 0.053 Uiso 1 1 calc R . .
C30 C -0.1004(5) 0.4617(4) 0.3891(5) 0.0425(15) Uani 1 1 d . . .
C31 C -0.1385(5) 0.5344(4) 0.3450(5) 0.0422(15) Uani 1 1 d . . .
H31A H -0.1303 0.5515 0.2950 0.051 Uiso 1 1 calc R . .
C32 C -0.2371(4) 0.6608(3) 0.3282(4) 0.0341(12) Uani 1 1 d . . .
C33 C -0.1774(5) 0.4492(4) 0.5712(5) 0.0418(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
Cd1 O10 2.222(4) 3_566 ?
Cd1 O8 2.250(4) 4_675 ?
Cd1 O13 2.298(4) . ?
Cd1 N1 2.337(5) . ?
Cd1 O1 2.354(4) . ?
Cd1 N4 2.371(5) 1_556 ?
Cd2 O2 2.238(4) . ?
Cd2 O4 2.246(5) 2_455 ?
Cd2 N5 2.271(5) 1_556 ?
Cd2 O7 2.333(4) . ?
Cd2 N2 2.369(5) . ?
O1 C24 1.262(7) . ?
O2 C24 1.251(7) . ?
O3 C25 1.252(7) . ?
O4 C25 1.260(7) . ?
O4 Cd2 2.246(5) 2_445 ?
O5 N7 1.22(3) . ?
O5' N7 1.29(3) . ?
O6 N7 1.210(8) . ?
O7 C32 1.242(7) . ?
O8 C32 1.255(7) . ?
O8 Cd1 2.250(4) 4_575 ?
O9 C33 1.251(7) . ?
O10 C33 1.261(7) . ?
O10 Cd1 2.222(4) 3_566 ?
O11 N8 1.217(8) . ?
O12 N8 1.17(3) . ?
O12' N8 1.30(4) . ?
O13 H1W 0.892(19) . ?
O13 H2W 0.888(19) . ?
N1 C14 1.316(7) . ?
N1 N2 1.389(7) . ?
N2 C15 1.290(7) . ?
N3 C14 1.358(7) . ?
N3 C15 1.370(7) . ?
N3 C5 1.442(7) . ?
N4 C16 1.304(8) . ?
N4 N5 1.374(6) . ?
N4 Cd1 2.371(5) 1_554 ?
N5 C17 1.302(7) . ?
N5 Cd2 2.271(5) 1_554 ?
N6 C17 1.337(7) . ?
N6 C16 1.367(7) . ?
N6 C11 1.444(7) . ?
N7 C22 1.461(8) . ?
N8 C30 1.482(8) . ?
C1 C2 1.512(7) . ?
C1 C8 1.514(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.362(9) . ?
C2 C7 1.384(9) . ?
C3 C4 1.391(9) . ?
C3 H3A 0.9400 . ?
C4 C5 1.370(9) . ?
C4 H4A 0.9400 . ?
C5 C6 1.373(8) . ?
C6 C7 1.379(8) . ?
C6 H6A 0.9400 . ?
C7 H7A 0.9400 . ?
C8 C13 1.371(8) . ?
C8 C9 1.391(9) . ?
C9 C10 1.367(9) . ?
C9 H9A 0.9400 . ?
C10 C11 1.390(8) . ?
C10 H10A 0.9400 . ?
C11 C12 1.371(8) . ?
C12 C13 1.380(9) . ?
C12 H12A 0.9400 . ?
C13 H13A 0.9400 . ?
C14 H14A 0.9400 . ?
C15 H15A 0.9400 . ?
C16 H16A 0.9400 . ?
C17 H17A 0.9400 . ?
C18 C23 1.380(8) . ?
C18 C19 1.382(8) . ?
C18 C24 1.516(7) . ?
C19 C20 1.399(7) . ?
C19 H19A 0.9400 . ?
C20 C21 1.366(8) . ?
C20 C25 1.508(8) . ?
C21 C22 1.381(8) . ?
C21 H21A 0.9400 . ?
C22 C23 1.377(8) . ?
C23 H23A 0.9400 . ?
C26 C31 1.390(8) . ?
C26 C27 1.397(8) . ?
C26 C32 1.515(8) . ?
C27 C28 1.392(8) . ?
C27 H27A 0.9400 . ?
C28 C29 1.394(8) . ?
C28 C33 1.512(8) . ?
C29 C30 1.358(8) . ?
C29 H29A 0.9400 . ?
C30 C31 1.376(8) . ?
C31 H31A 0.9400 . ?

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
O10 Cd1 O8 91.03(19) 3_566 4_675 ?
O10 Cd1 O13 79.10(16) 3_566 . ?
O8 Cd1 O13 96.84(16) 4_675 . ?
O10 Cd1 N1 165.45(18) 3_566 . ?
O8 Cd1 N1 97.00(18) 4_675 . ?
O13 Cd1 N1 111.77(16) . . ?
O10 Cd1 O1 90.92(18) 3_566 . ?
O8 Cd1 O1 169.69(16) 4_675 . ?
O13 Cd1 O1 93.47(15) . . ?
N1 Cd1 O1 79.08(16) . . ?
O10 Cd1 N4 78.74(17) 3_566 1_556 ?
O8 Cd1 N4 82.56(17) 4_675 1_556 ?
O13 Cd1 N4 157.81(16) . 1_556 ?
N1 Cd1 N4 90.25(16) . 1_556 ?
O1 Cd1 N4 87.89(16) . 1_556 ?
O2 Cd2 O4 91.53(17) . 2_455 ?
O2 Cd2 N5 132.33(17) . 1_556 ?
O4 Cd2 N5 134.69(17) 2_455 1_556 ?
O2 Cd2 O7 90.07(16) . . ?
O4 Cd2 O7 88.31(16) 2_455 . ?
N5 Cd2 O7 81.92(16) 1_556 . ?
O2 Cd2 N2 92.09(17) . . ?
O4 Cd2 N2 95.60(17) 2_455 . ?
N5 Cd2 N2 93.70(18) 1_556 . ?
O7 Cd2 N2 175.48(17) . . ?
C24 O1 Cd1 159.7(4) . . ?
C24 O2 Cd2 102.0(4) . . ?
C25 O4 Cd2 102.6(4) . 2_445 ?
C32 O7 Cd2 146.0(4) . . ?
C32 O8 Cd1 120.6(4) . 4_575 ?
C33 O10 Cd1 133.3(4) . 3_566 ?
Cd1 O13 H1W 103(3) . . ?
Cd1 O13 H2W 149(4) . . ?
H1W O13 H2W 104(3) . . ?
C14 N1 N2 107.4(5) . . ?
C14 N1 Cd1 130.4(4) . . ?
N2 N1 Cd1 121.6(3) . . ?
C15 N2 N1 107.2(5) . . ?
C15 N2 Cd2 130.1(4) . . ?
N1 N2 Cd2 122.5(3) . . ?
C14 N3 C15 105.0(5) . . ?
C14 N3 C5 126.8(5) . . ?
C15 N3 C5 128.1(5) . . ?
C16 N4 N5 107.6(5) . . ?
C16 N4 Cd1 130.2(4) . 1_554 ?
N5 N4 Cd1 122.1(3) . 1_554 ?
C17 N5 N4 106.9(5) . . ?
C17 N5 Cd2 128.7(4) . 1_554 ?
N4 N5 Cd2 124.3(3) . 1_554 ?
C17 N6 C16 105.2(5) . . ?
C17 N6 C11 125.7(5) . . ?
C16 N6 C11 128.9(5) . . ?
O6 N7 O5 122.8(15) . . ?
O6 N7 O5' 120.6(16) . . ?
O6 N7 C22 119.2(6) . . ?
O5 N7 C22 115.1(14) . . ?
O5' N7 C22 117.4(17) . . ?
O12 N8 O11 123.7(15) . . ?
O11 N8 O12' 126.2(16) . . ?
O12 N8 C30 118.3(14) . . ?
O11 N8 C30 117.3(7) . . ?
O12' N8 C30 115.1(17) . . ?
C2 C1 C8 112.8(5) . . ?
C2 C1 H1A 109.0 . . ?
C8 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C8 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C7 118.1(6) . . ?
C3 C2 C1 121.9(6) . . ?
C7 C2 C1 120.0(6) . . ?
C2 C3 C4 121.9(6) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C5 C4 C3 118.6(6) . . ?
C5 C4 H4A 120.7 . . ?
C3 C4 H4A 120.7 . . ?
C4 C5 C6 120.9(6) . . ?
C4 C5 N3 119.8(5) . . ?
C6 C5 N3 119.2(5) . . ?
C5 C6 C7 119.2(6) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C6 C7 C2 121.2(6) . . ?
C6 C7 H7A 119.4 . . ?
C2 C7 H7A 119.4 . . ?
C13 C8 C9 118.0(6) . . ?
C13 C8 C1 121.6(6) . . ?
C9 C8 C1 120.4(6) . . ?
C10 C9 C8 121.5(6) . . ?
C10 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
C9 C10 C11 119.2(6) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C12 C11 C10 120.2(6) . . ?
C12 C11 N6 120.7(5) . . ?
C10 C11 N6 119.0(5) . . ?
C11 C12 C13 119.5(6) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C8 C13 C12 121.5(6) . . ?
C8 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
N1 C14 N3 109.7(5) . . ?
N1 C14 H14A 125.2 . . ?
N3 C14 H14A 125.2 . . ?
N2 C15 N3 110.7(5) . . ?
N2 C15 H15A 124.7 . . ?
N3 C15 H15A 124.7 . . ?
N4 C16 N6 109.3(5) . . ?
N4 C16 H16A 125.3 . . ?
N6 C16 H16A 125.3 . . ?
N5 C17 N6 110.9(5) . . ?
N5 C17 H17A 124.5 . . ?
N6 C17 H17A 124.5 . . ?
C23 C18 C19 120.3(5) . . ?
C23 C18 C24 120.3(5) . . ?
C19 C18 C24 119.5(6) . . ?
C18 C19 C20 119.6(6) . . ?
C18 C19 H19A 120.2 . . ?
C20 C19 H19A 120.2 . . ?
C21 C20 C19 120.3(6) . . ?
C21 C20 C25 119.7(5) . . ?
C19 C20 C25 120.0(5) . . ?
C20 C21 C22 119.1(5) . . ?
C20 C21 H21A 120.4 . . ?
C22 C21 H21A 120.4 . . ?
C23 C22 C21 121.7(6) . . ?
C23 C22 N7 119.0(6) . . ?
C21 C22 N7 119.3(6) . . ?
C22 C23 C18 118.9(6) . . ?
C22 C23 H23A 120.5 . . ?
C18 C23 H23A 120.5 . . ?
O2 C24 O1 123.5(5) . . ?
O2 C24 C18 117.2(6) . . ?
O1 C24 C18 119.3(6) . . ?
O3 C25 O4 123.1(5) . . ?
O3 C25 C20 119.7(5) . . ?
O4 C25 C20 117.1(6) . . ?
C31 C26 C27 119.6(5) . . ?
C31 C26 C32 120.9(5) . . ?
C27 C26 C32 119.4(5) . . ?
C28 C27 C26 120.7(5) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C27 C28 C29 118.7(6) . . ?
C27 C28 C33 121.5(6) . . ?
C29 C28 C33 119.8(5) . . ?
C30 C29 C28 119.7(6) . . ?
C30 C29 H29A 120.2 . . ?
C28 C29 H29A 120.2 . . ?
C29 C30 C31 122.9(6) . . ?
C29 C30 N8 118.2(6) . . ?
C31 C30 N8 118.9(6) . . ?
C30 C31 C26 118.3(6) . . ?
C30 C31 H31A 120.8 . . ?
C26 C31 H31A 120.8 . . ?
O7 C32 O8 125.0(5) . . ?
O7 C32 C26 119.2(5) . . ?
O8 C32 C26 115.8(5) . . ?
O9 C33 O10 126.0(6) . . ?
O9 C33 C28 120.0(5) . . ?
O10 C33 C28 114.0(6) . . ?

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
O10 Cd1 O1 C24 -146.9(12) 3_566 . . . ?
O8 Cd1 O1 C24 112.2(14) 4_675 . . . ?
O13 Cd1 O1 C24 -67.8(12) . . . . ?
N1 Cd1 O1 C24 43.7(12) . . . . ?
N4 Cd1 O1 C24 134.4(12) 1_556 . . . ?
O4 Cd2 O2 C24 156.7(4) 2_455 . . . ?
N5 Cd2 O2 C24 -35.9(5) 1_556 . . . ?
O7 Cd2 O2 C24 -115.0(4) . . . . ?
N2 Cd2 O2 C24 61.0(4) . . . . ?
O2 Cd2 O7 C32 117.2(7) . . . . ?
O4 Cd2 O7 C32 -151.3(7) 2_455 . . . ?
N5 Cd2 O7 C32 -15.6(7) 1_556 . . . ?
O10 Cd1 N1 C14 174.3(6) 3_566 . . . ?
O8 Cd1 N1 C14 51.2(5) 4_675 . . . ?
O13 Cd1 N1 C14 -49.0(5) . . . . ?
O1 Cd1 N1 C14 -138.4(5) . . . . ?
N4 Cd1 N1 C14 133.8(5) 1_556 . . . ?
O10 Cd1 N1 N2 -16.0(9) 3_566 . . . ?
O8 Cd1 N1 N2 -139.0(4) 4_675 . . . ?
O13 Cd1 N1 N2 120.7(4) . . . . ?
O1 Cd1 N1 N2 31.3(4) . . . . ?
N4 Cd1 N1 N2 -56.5(4) 1_556 . . . ?
C14 N1 N2 C15 1.0(6) . . . . ?
Cd1 N1 N2 C15 -170.8(4) . . . . ?
C14 N1 N2 Cd2 -174.7(4) . . . . ?
Cd1 N1 N2 Cd2 13.5(6) . . . . ?
O2 Cd2 N2 C15 91.5(6) . . . . ?
O4 Cd2 N2 C15 -0.3(6) 2_455 . . . ?
N5 Cd2 N2 C15 -135.9(6) 1_556 . . . ?
O2 Cd2 N2 N1 -93.9(4) . . . . ?
O4 Cd2 N2 N1 174.3(4) 2_455 . . . ?
N5 Cd2 N2 N1 38.7(4) 1_556 . . . ?
C16 N4 N5 C17 0.0(6) . . . . ?
Cd1 N4 N5 C17 177.8(4) 1_554 . . . ?
C16 N4 N5 Cd2 -178.2(4) . . . 1_554 ?
Cd1 N4 N5 Cd2 -0.4(6) 1_554 . . 1_554 ?
O5' O5 N7 O6 97(5) . . . . ?
O5' O5 N7 C22 -102(5) . . . . ?
O5 O5' N7 O6 -104(4) . . . . ?
O5 O5' N7 C22 95(5) . . . . ?
C8 C1 C2 C3 -107.9(7) . . . . ?
C8 C1 C2 C7 71.2(8) . . . . ?
C7 C2 C3 C4 0.5(10) . . . . ?
C1 C2 C3 C4 179.6(6) . . . . ?
C2 C3 C4 C5 -0.6(11) . . . . ?
C3 C4 C5 C6 0.7(11) . . . . ?
C3 C4 C5 N3 179.4(6) . . . . ?
C14 N3 C5 C4 -162.5(6) . . . . ?
C15 N3 C5 C4 18.7(9) . . . . ?
C14 N3 C5 C6 16.2(9) . . . . ?
C15 N3 C5 C6 -162.6(6) . . . . ?
C4 C5 C6 C7 -0.6(11) . . . . ?
N3 C5 C6 C7 -179.4(7) . . . . ?
C5 C6 C7 C2 0.5(12) . . . . ?
C3 C2 C7 C6 -0.4(11) . . . . ?
C1 C2 C7 C6 -179.5(7) . . . . ?
C2 C1 C8 C13 -116.6(7) . . . . ?
C2 C1 C8 C9 62.9(8) . . . . ?
C13 C8 C9 C10 -3.0(11) . . . . ?
C1 C8 C9 C10 177.5(7) . . . . ?
C8 C9 C10 C11 0.4(12) . . . . ?
C9 C10 C11 C12 1.4(11) . . . . ?
C9 C10 C11 N6 -174.4(7) . . . . ?
C17 N6 C11 C12 -146.0(6) . . . . ?
C16 N6 C11 C12 28.8(10) . . . . ?
C17 N6 C11 C10 29.8(9) . . . . ?
C16 N6 C11 C10 -155.3(7) . . . . ?
C10 C11 C12 C13 -0.6(10) . . . . ?
N6 C11 C12 C13 175.2(6) . . . . ?
C9 C8 C13 C12 3.9(10) . . . . ?
C1 C8 C13 C12 -176.7(6) . . . . ?
C11 C12 C13 C8 -2.1(11) . . . . ?
N2 N1 C14 N3 -0.8(6) . . . . ?
Cd1 N1 C14 N3 170.1(3) . . . . ?
C15 N3 C14 N1 0.3(6) . . . . ?
C5 N3 C14 N1 -178.7(5) . . . . ?
N1 N2 C15 N3 -0.8(7) . . . . ?
Cd2 N2 C15 N3 174.4(4) . . . . ?
C14 N3 C15 N2 0.4(7) . . . . ?
C5 N3 C15 N2 179.4(5) . . . . ?
N5 N4 C16 N6 -0.7(7) . . . . ?
Cd1 N4 C16 N6 -178.2(4) 1_554 . . . ?
C17 N6 C16 N4 1.0(7) . . . . ?
C11 N6 C16 N4 -174.6(5) . . . . ?
N4 N5 C17 N6 0.7(7) . . . . ?
Cd2 N5 C17 N6 178.8(4) 1_554 . . . ?
C16 N6 C17 N5 -1.0(7) . . . . ?
C11 N6 C17 N5 174.8(5) . . . . ?
C23 C18 C19 C20 3.2(9) . . . . ?
C24 C18 C19 C20 -176.6(5) . . . . ?
C18 C19 C20 C21 -2.3(9) . . . . ?
C18 C19 C20 C25 176.0(5) . . . . ?
C19 C20 C21 C22 -1.0(10) . . . . ?
C25 C20 C21 C22 -179.3(6) . . . . ?
C20 C21 C22 C23 3.6(11) . . . . ?
C20 C21 C22 N7 -176.5(7) . . . . ?
O6 N7 C22 C23 -3.4(12) . . . . ?
O5 N7 C22 C23 -164.7(15) . . . . ?
O5' N7 C22 C23 158(2) . . . . ?
O6 N7 C22 C21 176.7(8) . . . . ?
O5 N7 C22 C21 15.4(17) . . . . ?
O5' N7 C22 C21 -22(2) . . . . ?
C21 C22 C23 C18 -2.8(10) . . . . ?
N7 C22 C23 C18 177.3(7) . . . . ?
C19 C18 C23 C22 -0.7(9) . . . . ?
C24 C18 C23 C22 179.1(6) . . . . ?
Cd2 O2 C24 O1 9.7(7) . . . . ?
Cd2 O2 C24 C18 -171.1(4) . . . . ?
Cd1 O1 C24 O2 -109.0(12) . . . . ?
Cd1 O1 C24 C18 71.8(13) . . . . ?
C23 C18 C24 O2 179.1(6) . . . . ?
C19 C18 C24 O2 -1.2(8) . . . . ?
C23 C18 C24 O1 -1.7(9) . . . . ?
C19 C18 C24 O1 178.1(5) . . . . ?
Cd2 O4 C25 O3 -5.1(7) 2_445 . . . ?
Cd2 O4 C25 C20 175.0(4) 2_445 . . . ?
C21 C20 C25 O3 -141.0(6) . . . . ?
C19 C20 C25 O3 40.7(8) . . . . ?
C21 C20 C25 O4 39.0(8) . . . . ?
C19 C20 C25 O4 -139.3(6) . . . . ?
C31 C26 C27 C28 -2.8(10) . . . . ?
C32 C26 C27 C28 175.1(6) . . . . ?
C26 C27 C28 C29 3.1(10) . . . . ?
C26 C27 C28 C33 -176.5(6) . . . . ?
C27 C28 C29 C30 -1.4(11) . . . . ?
C33 C28 C29 C30 178.2(7) . . . . ?
C28 C29 C30 C31 -0.5(11) . . . . ?
C28 C29 C30 N8 179.0(7) . . . . ?
O12 N8 C30 C29 167(2) . . . . ?
O11 N8 C30 C29 -3.2(12) . . . . ?
O12' N8 C30 C29 -170(2) . . . . ?
O12 N8 C30 C31 -13(2) . . . . ?
O11 N8 C30 C31 176.3(8) . . . . ?
O12' N8 C30 C31 9(2) . . . . ?
C29 C30 C31 C26 0.8(11) . . . . ?
N8 C30 C31 C26 -178.7(6) . . . . ?
C27 C26 C31 C30 0.9(10) . . . . ?
C32 C26 C31 C30 -177.0(6) . . . . ?
Cd2 O7 C32 O8 102.3(8) . . . . ?
Cd2 O7 C32 C26 -80.3(8) . . . . ?
Cd1 O8 C32 O7 18.0(9) 4_575 . . . ?
Cd1 O8 C32 C26 -159.5(4) 4_575 . . . ?
C31 C26 C32 O7 9.7(9) . . . . ?
C27 C26 C32 O7 -168.2(6) . . . . ?
C31 C26 C32 O8 -172.6(6) . . . . ?
C27 C26 C32 O8 9.5(9) . . . . ?
Cd1 O10 C33 O9 -28.5(12) 3_566 . . . ?
Cd1 O10 C33 C28 153.1(5) 3_566 . . . ?
C27 C28 C33 O9 -14.8(11) . . . . ?
C29 C28 C33 O9 165.6(7) . . . . ?
C27 C28 C33 O10 163.7(7) . . . . ?
C29 C28 C33 O10 -15.9(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H1W O9 0.892(19) 1.79(2) 2.661(6) 165(5) 3_566
O13 H2W O3 0.888(19) 2.02(3) 2.791(6) 144(4) 3_565

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.011
_refine_diff_density_min         -1.242
_refine_diff_density_rms         0.134
####################################################################### 
# 
# 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_cdfumbtpm
_database_code_depnum_ccdc_archive 'CCDC 1420649'
_audit_update_record             
;
2015-11-03 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H81 Cd4 Cl N18 O27'
_chemical_formula_weight         2055.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0180 0.0090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1180 4.6530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3640 0.7020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0310 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'



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

_cell_length_a                   24.5296(6)
_cell_length_b                   19.2262(6)
_cell_length_c                   16.5962(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.361(3)
_cell_angle_gamma                90.00
_cell_volume                     7804.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5536
_cell_measurement_theta_min      3.6170
_cell_measurement_theta_max      63.2960


_exptl_crystal_description       Plate
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4136
_exptl_absorpt_coefficient_mu    9.720
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1949
_exptl_absorpt_correction_T_max  0.5932
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.4471
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16060
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.61
_diffrn_reflns_theta_max         67.07
_reflns_number_total             6975
_reflns_number_gt                5700
_reflns_threshold_expression     >2sigma(I)


_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0960P)²+2.9800P] 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         6975
_refine_ls_number_parameters     500
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1532
_refine_ls_wR_factor_gt          0.1423
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.257662(16) 0.20013(2) 0.74179(2) 0.02376(15) Uani 1 1 d . . .
Cd2 Cd 0.420221(15) 0.25905(2) 0.75118(2) 0.01766(14) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.16426(11) 0.7500 0.0272(4) Uani 1 2 d S . .
O1 O 0.3014(3) 0.3076(4) 0.7351(5) 0.078(2) Uani 1 1 d . . .
O2 O 0.3775(2) 0.3596(3) 0.7722(4) 0.0491(14) Uani 1 1 d . . .
O3 O 0.2818(2) 0.6021(3) 0.7090(3) 0.0461(14) Uani 1 1 d . . .
O4 O 0.2769(3) 0.5640(3) 0.8331(4) 0.0571(16) Uani 1 1 d . . .
O5 O 0.2015(2) 0.2315(3) 0.6354(3) 0.0426(13) Uani 1 1 d . . .
O6 O 0.1271(2) 0.2338(3) 0.5522(3) 0.0453(14) Uani 1 1 d . . .
O7 O 0.0265(3) 0.2597(4) 0.8156(4) 0.0618(18) Uani 1 1 d D . .
H7 H 0.007(10) 0.239(9) 0.774(10) 0.074 Uiso 0.50 1 d PD . .
O8 O 0.1099(3) 0.2489(4) 0.8768(4) 0.0611(17) Uani 1 1 d . . .
O9 O 0.2194(2) 0.2554(4) 0.8475(3) 0.068(2) Uani 1 1 d G . .
H1W H 0.2372 0.2675 0.8952 0.102 Uiso 1 1 d G . .
H2W H 0.1843 0.2631 0.8552 0.102 Uiso 1 1 d G . .
O10 O 0.01707(18) 0.2807(3) 0.5317(3) 0.0363(11) Uani 1 1 d GD . .
H3W H 0.0072 0.2775 0.5838 0.044 Uiso 1 1 d GD . .
H4W H 0.0472 0.2517 0.5363 0.044 Uiso 1 1 d GD . .
O11 O 0.30184(8) 0.32898(12) 0.55255(10) 0.088(3) Uani 1 1 d G . .
H5W H 0.2936 0.3028 0.5919 0.132 Uiso 1 1 d G . .
H6W H 0.2951 0.3073 0.5076 0.132 Uiso 1 1 d G . .
O12 O 0.31405(12) 0.45662(11) 0.49329(12) 0.094(3) Uani 1 1 d GD . .
H7W H 0.3099 0.4433 0.4419 0.112 Uiso 1 1 d GD . .
H8W H 0.2871 0.4827 0.5021 0.112 Uiso 1 1 d GD . .
O13 O 0.30200(17) 0.58350(12) 0.55034(15) 0.095(3) Uani 1 1 d GD . .
H9W H 0.3311 0.6080 0.5351 0.114 Uiso 1 1 d GD . .
H10W H 0.3121 0.5757 0.6033 0.114 Uiso 1 1 d GD . .
O14 O 0.31407(12) 0.30297(19) 0.96468(10) 0.122(9) Uani 0.50 1 d PG . .
N1 N 0.32002(9) 0.17310(13) 0.64462(10) 0.0238(11) Uani 1 1 d G . .
N2 N 0.37463(8) 0.18933(11) 0.65282(9) 0.0222(11) Uani 1 1 d G . .
N3 N 0.35985(9) 0.12962(10) 0.54267(10) 0.0234(11) Uani 1 1 d G . .
N4 N 0.32951(12) 0.17052(16) -0.15562(9) 0.0272(12) Uani 1 1 d G . .
N5 N 0.38095(12) 0.19724(16) -0.14474(9) 0.0273(12) Uani 1 1 d G . .
N6 N 0.36622(10) 0.13458(14) -0.03920(9) 0.0250(11) Uani 1 1 d G . .
N7 N 0.46369(8) 0.31228(11) 0.64477(10) 0.0235(11) Uani 1 1 d G . .
N8 N 0.51989(8) 0.31070(13) 0.64710(10) 0.0236(11) Uani 1 1 d G . .
N9 N 0.49074(9) 0.36821(11) 0.53952(11) 0.0238(11) Uani 1 1 d G . .
C1 C 0.39604(13) -0.02326(10) 0.25463(12) 0.0302(14) Uani 1 1 d G . .
H1A H 0.4331 -0.0425 0.2593 0.036 Uiso 1 1 calc R . .
H1B H 0.3703 -0.0623 0.2507 0.036 Uiso 1 1 calc R . .
C2 C 0.3870(3) 0.0185(3) 0.3307(4) 0.0253(13) Uani 1 1 d . . .
C3 C 0.3390(3) 0.0537(5) 0.3389(4) 0.0417(19) Uani 1 1 d . . .
H3A H 0.3115 0.0522 0.2962 0.050 Uiso 1 1 calc R . .
C4 C 0.3296(3) 0.0911(5) 0.4071(4) 0.041(2) Uani 1 1 d . . .
H4A H 0.2965 0.1152 0.4105 0.049 Uiso 1 1 calc R . .
C5 C 0.3694(3) 0.0928(4) 0.4705(3) 0.0258(13) Uani 1 1 d . . .
C6 C 0.4178(3) 0.0575(4) 0.4644(4) 0.0306(15) Uani 1 1 d . . .
H6A H 0.4451 0.0587 0.5073 0.037 Uiso 1 1 calc R . .
C7 C 0.4262(3) 0.0205(4) 0.3955(4) 0.0322(15) Uani 1 1 d . . .
H7A H 0.4592 -0.0038 0.3922 0.039 Uiso 1 1 calc R . .
C8 C 0.3885(3) 0.0198(3) 0.1783(4) 0.0274(14) Uani 1 1 d . . .
C9 C 0.4312(3) 0.0567(4) 0.1492(4) 0.0335(15) Uani 1 1 d . . .
H9A H 0.4657 0.0554 0.1780 0.040 Uiso 1 1 calc R . .
C10 C 0.4246(3) 0.0953(4) 0.0789(4) 0.0325(16) Uani 1 1 d . . .
H10A H 0.4542 0.1199 0.0602 0.039 Uiso 1 1 calc R . .
C11 C 0.3738(3) 0.0973(3) 0.0363(4) 0.0253(13) Uani 1 1 d . . .
C12 C 0.3298(3) 0.0624(4) 0.0655(4) 0.0304(14) Uani 1 1 d . . .
H12A H 0.2949 0.0652 0.0379 0.037 Uiso 1 1 calc R . .
C13 C 0.3375(3) 0.0238(4) 0.1344(4) 0.0315(15) Uani 1 1 d . . .
H13A H 0.3078 -0.0008 0.1530 0.038 Uiso 1 1 calc R . .
C14 C 0.3119(3) 0.1375(4) 0.5775(4) 0.0302(15) Uani 1 1 d . . .
H14A H 0.2780 0.1199 0.5566 0.036 Uiso 1 1 calc R . .
C15 C 0.3971(2) 0.1643(4) 0.5925(4) 0.0247(13) Uani 1 1 d . . .
H15A H 0.4343 0.1692 0.5836 0.030 Uiso 1 1 calc R . .
C16 C 0.3210(3) 0.1334(4) -0.0924(4) 0.0266(14) Uani 1 1 d . . .
H16A H 0.2886 0.1092 -0.0845 0.032 Uiso 1 1 calc R . .
C17 C 0.4025(2) 0.1745(4) -0.0765(4) 0.0283(14) Uani 1 1 d . . .
H17A H 0.4384 0.1842 -0.0555 0.034 Uiso 1 1 calc R . .
C18 C 0.5000 0.5289(5) 0.2500 0.038(2) Uani 1 2 d S . .
H18A H 0.5323 0.5589 0.2570 0.045 Uiso 0.50 1 calc PR . .
H18B H 0.4677 0.5589 0.2430 0.045 Uiso 0.50 1 calc PR . .
C19 C 0.4964(3) 0.4844(3) 0.3249(3) 0.0289(14) Uani 1 1 d . . .
C20 C 0.5388(3) 0.4398(5) 0.3512(4) 0.045(2) Uani 1 1 d . . .
H20A H 0.5697 0.4364 0.3213 0.053 Uiso 1 1 calc R . .
C21 C 0.5362(3) 0.4008(4) 0.4197(4) 0.0416(18) Uani 1 1 d . . .
H21A H 0.5649 0.3703 0.4362 0.050 Uiso 1 1 calc R . .
C22 C 0.4911(3) 0.4064(3) 0.4648(3) 0.0240(13) Uani 1 1 d . . .
C23 C 0.4481(3) 0.4493(4) 0.4405(4) 0.0329(15) Uani 1 1 d . . .
H23A H 0.4174 0.4525 0.4709 0.040 Uiso 1 1 calc R . .
C24 C 0.4512(3) 0.4877(4) 0.3702(4) 0.0313(15) Uani 1 1 d . . .
H24A H 0.4218 0.5168 0.3528 0.038 Uiso 1 1 calc R . .
C25 C 0.4471(2) 0.3479(3) 0.5790(3) 0.0227(12) Uani 1 1 d . . .
H25A H 0.4104 0.3577 0.5622 0.027 Uiso 1 1 calc R . .
C26 C 0.5348(2) 0.3439(3) 0.5850(4) 0.0247(13) Uani 1 1 d . . .
H26A H 0.5713 0.3504 0.5729 0.030 Uiso 1 1 calc R . .
C27 C 0.3276(3) 0.3587(4) 0.7637(4) 0.0327(15) Uani 1 1 d . . .
C28 C 0.2987(3) 0.4236(4) 0.7888(5) 0.0388(17) Uani 1 1 d . . .
H28A H 0.2594 0.4144 0.7874 0.047 Uiso 1 1 calc R . .
H28B H 0.3115 0.4353 0.8446 0.047 Uiso 1 1 calc R . .
C29 C 0.3085(3) 0.4847(4) 0.7351(5) 0.0337(15) Uani 1 1 d . . .
H29A H 0.2915 0.4746 0.6810 0.040 Uiso 1 1 calc R . .
H29B H 0.3480 0.4888 0.7305 0.040 Uiso 1 1 calc R . .
C30 C 0.2870(3) 0.5557(4) 0.7626(5) 0.0356(17) Uani 1 1 d . . .
C31 C 0.1510(3) 0.2285(5) 0.6219(5) 0.0416(18) Uani 1 1 d . . .
C32 C 0.1152(4) 0.2116(6) 0.6919(6) 0.060(2) Uani 1 1 d . . .
H32A H 0.0809 0.1900 0.6705 0.072 Uiso 1 1 calc R . .
H32B H 0.1344 0.1788 0.7292 0.072 Uiso 1 1 calc R . .
C33 C 0.1036(4) 0.2757(6) 0.7346(7) 0.065(3) Uani 1 1 d . . .
H33A H 0.0779 0.3043 0.7008 0.078 Uiso 1 1 calc R . .
H33B H 0.1375 0.3023 0.7455 0.078 Uiso 1 1 calc R . .
C34 C 0.0792(4) 0.2583(6) 0.8140(7) 0.062(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.238(5) . ?
Cd1 O3 2.297(6) 4_546 ?
Cd1 O9 2.310(6) . ?
Cd1 O1 2.335(7) . ?
Cd1 N1 2.363(2) . ?
Cd1 N4 2.423(3) 1_556 ?
Cd2 O2 2.238(6) . ?
Cd2 N2 2.3312(18) . ?
Cd2 N5 2.362(2) 1_556 ?
Cd2 N7 2.364(2) . ?
Cd2 N8 2.370(2) 2_656 ?
Cd2 Cl1 2.6753(15) . ?
Cl1 Cd2 2.6753(15) 2_656 ?
O1 C27 1.248(9) . ?
O2 C27 1.221(9) . ?
O3 C30 1.261(10) . ?
O3 Cd1 2.297(6) 4_556 ?
O4 C30 1.224(10) . ?
O5 C31 1.244(9) . ?
O6 C31 1.261(9) . ?
O7 C34 1.294(12) . ?
O7 H7 0.90(2) . ?
O8 C34 1.252(12) . ?
O9 H1W 0.9042 . ?
O9 H2W 0.8927 . ?
O10 H3W 0.9184 . ?
O10 H4W 0.9235 . ?
O11 H5W 0.8603 . ?
O11 H6W 0.8599 . ?
O12 H7W 0.8885 . ?
O12 H8W 0.8512 . ?
O13 H9W 0.9070 . ?
O13 H10W 0.9083 . ?
N1 C14 1.310(7) . ?
N1 N2 1.3721 . ?
N2 C15 1.274(7) . ?
N3 C14 1.358(7) . ?
N3 C15 1.360(6) . ?
N3 C5 1.426(6) . ?
N4 C16 1.298(7) . ?
N4 N5 1.3616 . ?
N4 Cd1 2.423(2) 1_554 ?
N5 C17 1.289(6) . ?
N5 Cd2 2.362(2) 1_554 ?
N6 C17 1.360(7) . ?
N6 C16 1.364(6) . ?
N6 C11 1.442(6) . ?
N7 C25 1.326(6) . ?
N7 N8 1.3765 . ?
N8 C26 1.289(7) . ?
N8 Cd2 2.370(2) 2_656 ?
N9 C26 1.354(6) . ?
N9 C25 1.354(7) . ?
N9 C22 1.442(6) . ?
C1 C8 1.512(6) . ?
C1 C2 1.527(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C2 C3 1.373(10) . ?
C2 C7 1.387(8) . ?
C3 C4 1.375(10) . ?
C3 H3A 0.9400 . ?
C4 C5 1.380(8) . ?
C4 H4A 0.9400 . ?
C5 C6 1.380(10) . ?
C6 C7 1.375(10) . ?
C6 H6A 0.9400 . ?
C7 H7A 0.9400 . ?
C8 C9 1.382(10) . ?
C8 C13 1.400(9) . ?
C9 C10 1.382(9) . ?
C9 H9A 0.9400 . ?
C10 C11 1.386(9) . ?
C10 H10A 0.9400 . ?
C11 C12 1.390(10) . ?
C12 C13 1.365(9) . ?
C12 H12A 0.9400 . ?
C13 H13A 0.9400 . ?
C14 H14A 0.9400 . ?
C15 H15A 0.9400 . ?
C16 H16A 0.9400 . ?
C17 H17A 0.9400 . ?
C18 C19 1.518(8) . ?
C18 C19 1.518(8) 2_655 ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C24 1.387(10) . ?
C19 C20 1.393(10) . ?
C20 C21 1.368(10) . ?
C20 H20A 0.9400 . ?
C21 C22 1.387(10) . ?
C21 H21A 0.9400 . ?
C22 C23 1.373(9) . ?
C23 C24 1.389(9) . ?
C23 H23A 0.9400 . ?
C24 H24A 0.9400 . ?
C25 H25A 0.9400 . ?
C26 H26A 0.9400 . ?
C27 C28 1.510(10) . ?
C28 C29 1.504(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C29 C30 1.545(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C31 C32 1.542(14) . ?
C32 C33 1.459(15) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C34 1.527(15) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Cd1 O3 104.5(2) . 4_546 ?
O5 Cd1 O9 102.37(18) . . ?
O3 Cd1 O9 84.3(3) 4_546 . ?
O5 Cd1 O1 88.9(3) . . ?
O3 Cd1 O1 161.9(2) 4_546 . ?
O9 Cd1 O1 81.0(3) . . ?
O5 Cd1 N1 84.96(15) . . ?
O3 Cd1 N1 111.99(17) 4_546 . ?
O9 Cd1 N1 160.16(19) . . ?
O1 Cd1 N1 80.7(2) . . ?
O5 Cd1 N4 171.36(15) . 1_556 ?
O3 Cd1 N4 82.03(14) 4_546 1_556 ?
O9 Cd1 N4 83.70(12) . 1_556 ?
O1 Cd1 N4 86.0(2) . 1_556 ?
N1 Cd1 N4 87.36(9) . 1_556 ?
O2 Cd2 N2 113.59(15) . . ?
O2 Cd2 N5 95.68(18) . 1_556 ?
N2 Cd2 N5 91.27(8) . 1_556 ?
O2 Cd2 N7 89.16(18) . . ?
N2 Cd2 N7 86.87(5) . . ?
N5 Cd2 N7 175.15(11) 1_556 . ?
O2 Cd2 N8 78.43(16) . 2_656 ?
N2 Cd2 N8 167.98(9) . 2_656 ?
N5 Cd2 N8 87.42(8) 1_556 2_656 ?
N7 Cd2 N8 93.46(7) . 2_656 ?
O2 Cd2 Cl1 160.16(15) . . ?
N2 Cd2 Cl1 85.15(6) . . ?
N5 Cd2 Cl1 90.11(8) 1_556 . ?
N7 Cd2 Cl1 85.28(6) . . ?
N8 Cd2 Cl1 82.91(7) 2_656 . ?
Cd2 Cl1 Cd2 94.12(7) 2_656 . ?
C27 O1 Cd1 154.7(6) . . ?
C27 O2 Cd2 116.5(5) . . ?
C30 O3 Cd1 110.7(5) . 4_556 ?
C31 O5 Cd1 132.4(5) . . ?
C34 O7 H7 117(10) . . ?
Cd1 O9 H1W 125.9 . . ?
Cd1 O9 H2W 129.6 . . ?
H1W O9 H2W 103.8 . . ?
H3W O10 H4W 98.5 . . ?
H5W O11 H6W 109.5 . . ?
H7W O12 H8W 107.5 . . ?
H9W O13 H10W 101.2 . . ?
C14 N1 N2 106.7(3) . . ?
C14 N1 Cd1 129.1(3) . . ?
N2 N1 Cd1 124.05(13) . . ?
C15 N2 N1 108.3(3) . . ?
C15 N2 Cd2 123.6(3) . . ?
N1 N2 Cd2 127.81(13) . . ?
C14 N3 C15 104.5(4) . . ?
C14 N3 C5 128.0(4) . . ?
C15 N3 C5 127.5(4) . . ?
C16 N4 N5 107.7(3) . . ?
C16 N4 Cd1 123.0(3) . 1_554 ?
N5 N4 Cd1 128.43(9) . 1_554 ?
C17 N5 N4 107.6(3) . . ?
C17 N5 Cd2 130.5(3) . 1_554 ?
N4 N5 Cd2 121.22(8) . 1_554 ?
C17 N6 C16 104.0(4) . . ?
C17 N6 C11 129.1(4) . . ?
C16 N6 C11 126.8(4) . . ?
C25 N7 N8 106.2(3) . . ?
C25 N7 Cd2 135.3(3) . . ?
N8 N7 Cd2 118.49(13) . . ?
C26 N8 N7 108.1(3) . . ?
C26 N8 Cd2 125.4(3) . 2_656 ?
N7 N8 Cd2 126.47(7) . 2_656 ?
C26 N9 C25 105.0(4) . . ?
C26 N9 C22 126.8(4) . . ?
C25 N9 C22 128.2(4) . . ?
C8 C1 C2 112.8(4) . . ?
C8 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
C8 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C7 117.3(6) . . ?
C3 C2 C1 121.3(5) . . ?
C7 C2 C1 121.3(6) . . ?
C2 C3 C4 122.5(6) . . ?
C2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
C3 C4 C5 119.1(7) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C6 C5 C4 119.7(6) . . ?
C6 C5 N3 120.2(5) . . ?
C4 C5 N3 120.1(6) . . ?
C7 C6 C5 120.0(5) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C2 121.3(6) . . ?
C6 C7 H7A 119.4 . . ?
C2 C7 H7A 119.4 . . ?
C9 C8 C13 117.4(6) . . ?
C9 C8 C1 121.7(5) . . ?
C13 C8 C1 120.9(6) . . ?
C10 C9 C8 121.9(6) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C9 C10 C11 119.3(6) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
C10 C11 C12 120.0(6) . . ?
C10 C11 N6 120.6(6) . . ?
C12 C11 N6 119.4(5) . . ?
C13 C12 C11 119.5(6) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 C8 121.9(7) . . ?
C12 C13 H13A 119.1 . . ?
C8 C13 H13A 119.1 . . ?
N1 C14 N3 109.9(5) . . ?
N1 C14 H14A 125.1 . . ?
N3 C14 H14A 125.1 . . ?
N2 C15 N3 110.6(5) . . ?
N2 C15 H15A 124.7 . . ?
N3 C15 H15A 124.7 . . ?
N4 C16 N6 110.0(5) . . ?
N4 C16 H16A 125.0 . . ?
N6 C16 H16A 125.0 . . ?
N5 C17 N6 110.6(5) . . ?
N5 C17 H17A 124.7 . . ?
N6 C17 H17A 124.7 . . ?
C19 C18 C19 111.3(8) . 2_655 ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 2_655 . ?
C19 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 2_655 . ?
H18A C18 H18B 108.0 . . ?
C24 C19 C20 117.9(6) . . ?
C24 C19 C18 121.1(6) . . ?
C20 C19 C18 121.0(6) . . ?
C21 C20 C19 121.1(7) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C22 119.7(7) . . ?
C20 C21 H21A 120.1 . . ?
C22 C21 H21A 120.1 . . ?
C23 C22 C21 121.0(6) . . ?
C23 C22 N9 120.2(6) . . ?
C21 C22 N9 118.7(5) . . ?
C22 C23 C24 118.4(7) . . ?
C22 C23 H23A 120.8 . . ?
C24 C23 H23A 120.8 . . ?
C19 C24 C23 121.9(6) . . ?
C19 C24 H24A 119.1 . . ?
C23 C24 H24A 119.1 . . ?
N7 C25 N9 110.0(4) . . ?
N7 C25 H25A 125.0 . . ?
N9 C25 H25A 125.0 . . ?
N8 C26 N9 110.7(5) . . ?
N8 C26 H26A 124.7 . . ?
N9 C26 H26A 124.7 . . ?
O2 C27 O1 122.6(8) . . ?
O2 C27 C28 116.4(7) . . ?
O1 C27 C28 121.0(8) . . ?
C29 C28 C27 112.4(6) . . ?
C29 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
C29 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 C30 116.2(6) . . ?
C28 C29 H29A 108.2 . . ?
C30 C29 H29A 108.2 . . ?
C28 C29 H29B 108.2 . . ?
C30 C29 H29B 108.2 . . ?
H29A C29 H29B 107.4 . . ?
O4 C30 O3 124.4(8) . . ?
O4 C30 C29 119.8(7) . . ?
O3 C30 C29 115.8(7) . . ?
O5 C31 O6 123.2(8) . . ?
O5 C31 C32 119.4(7) . . ?
O6 C31 C32 117.2(7) . . ?
C33 C32 C31 109.3(9) . . ?
C33 C32 H32A 109.8 . . ?
C31 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
C32 C33 C34 109.8(10) . . ?
C32 C33 H33A 109.7 . . ?
C34 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C34 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
O8 C34 O7 121.7(10) . . ?
O8 C34 C33 119.9(9) . . ?
O7 C34 C33 118.2(9) . . ?

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
O2 Cd2 Cl1 Cd2 -26.3(5) . . . 2_656 ?
N2 Cd2 Cl1 Cd2 135.17(4) . . . 2_656 ?
N5 Cd2 Cl1 Cd2 -133.56(6) 1_556 . . 2_656 ?
N7 Cd2 Cl1 Cd2 47.92(4) . . . 2_656 ?
N8 Cd2 Cl1 Cd2 -46.17(6) 2_656 . . 2_656 ?
O5 Cd1 O1 C27 151.0(17) . . . . ?
O9 Cd1 O1 C27 48.3(17) . . . . ?
N1 Cd1 O1 C27 -123.9(17) . . . . ?
N4 Cd1 O1 C27 -36.0(17) 1_556 . . . ?
N2 Cd2 O2 C27 32.6(6) . . . . ?
N5 Cd2 O2 C27 -61.3(5) 1_556 . . . ?
N7 Cd2 O2 C27 118.8(5) . . . . ?
N8 Cd2 O2 C27 -147.5(6) 2_656 . . . ?
Cl1 Cd2 O2 C27 -167.6(4) . . . . ?
O3 Cd1 O5 C31 35.2(8) 4_546 . . . ?
O9 Cd1 O5 C31 -52.0(8) . . . . ?
O1 Cd1 O5 C31 -132.5(8) . . . . ?
N1 Cd1 O5 C31 146.7(8) . . . . ?
O5 Cd1 N1 C14 -47.8(5) . . . . ?
O3 Cd1 N1 C14 55.8(5) 4_546 . . . ?
O9 Cd1 N1 C14 -160.7(6) . . . . ?
O1 Cd1 N1 C14 -137.5(5) . . . . ?
N4 Cd1 N1 C14 136.1(4) 1_556 . . . ?
O5 Cd1 N1 N2 137.02(18) . . . . ?
O3 Cd1 N1 N2 -119.35(15) 4_546 . . . ?
O9 Cd1 N1 N2 24.1(5) . . . . ?
O1 Cd1 N1 N2 47.3(2) . . . . ?
N4 Cd1 N1 N2 -39.04(12) 1_556 . . . ?
C14 N1 N2 C15 0.3(5) . . . . ?
Cd1 N1 N2 C15 176.4(4) . . . . ?
C14 N1 N2 Cd2 174.9(4) . . . . ?
O2 Cd2 N2 C15 127.3(4) . . . . ?
N5 Cd2 N2 C15 -135.9(4) 1_556 . . . ?
N7 Cd2 N2 C15 39.6(4) . . . . ?
N8 Cd2 N2 C15 -52.3(5) 2_656 . . . ?
Cl1 Cd2 N2 C15 -45.9(4) . . . . ?
O2 Cd2 N2 N1 -46.50(19) . . . . ?
N5 Cd2 N2 N1 50.26(9) 1_556 . . . ?
N7 Cd2 N2 N1 -134.2 . . . . ?
N8 Cd2 N2 N1 133.9(2) 2_656 . . . ?
Cl1 Cd2 N2 N1 140.26(5) . . . . ?
C16 N4 N5 C17 1.4(5) . . . . ?
Cd1 N4 N5 C17 170.6(4) 1_554 . . . ?
C16 N4 N5 Cd2 173.3(4) . . . 1_554 ?
O2 Cd2 N7 C25 -52.8(4) . . . . ?
N2 Cd2 N7 C25 60.9(4) . . . . ?
N8 Cd2 N7 C25 -131.1(4) 2_656 . . . ?
Cl1 Cd2 N7 C25 146.3(4) . . . . ?
O2 Cd2 N7 N8 124.77(15) . . . . ?
N2 Cd2 N7 N8 -121.5 . . . . ?
N8 Cd2 N7 N8 46.42(9) 2_656 . . . ?
Cl1 Cd2 N7 N8 -36.16(4) . . . . ?
C25 N7 N8 C26 -0.2(4) . . . . ?
Cd2 N7 N8 C26 -178.4(3) . . . . ?
C25 N7 N8 Cd2 178.2(3) . . . 2_656 ?
Cd2 N7 N8 Cd2 0.01(6) . . . 2_656 ?
C8 C1 C2 C3 56.0(8) . . . . ?
C8 C1 C2 C7 -126.2(6) . . . . ?
C7 C2 C3 C4 1.4(12) . . . . ?
C1 C2 C3 C4 179.3(7) . . . . ?
C2 C3 C4 C5 -0.9(14) . . . . ?
C3 C4 C5 C6 0.3(12) . . . . ?
C3 C4 C5 N3 -178.3(7) . . . . ?
C14 N3 C5 C6 -144.6(6) . . . . ?
C15 N3 C5 C6 34.7(9) . . . . ?
C14 N3 C5 C4 33.9(9) . . . . ?
C15 N3 C5 C4 -146.7(7) . . . . ?
C4 C5 C6 C7 -0.3(11) . . . . ?
N3 C5 C6 C7 178.3(6) . . . . ?
C5 C6 C7 C2 0.8(11) . . . . ?
C3 C2 C7 C6 -1.3(11) . . . . ?
C1 C2 C7 C6 -179.2(6) . . . . ?
C2 C1 C8 C9 88.3(7) . . . . ?
C2 C1 C8 C13 -91.6(6) . . . . ?
C13 C8 C9 C10 -1.0(11) . . . . ?
C1 C8 C9 C10 179.1(6) . . . . ?
C8 C9 C10 C11 0.1(12) . . . . ?
C9 C10 C11 C12 1.8(11) . . . . ?
C9 C10 C11 N6 -177.2(6) . . . . ?
C17 N6 C11 C10 -4.4(9) . . . . ?
C16 N6 C11 C10 170.6(6) . . . . ?
C17 N6 C11 C12 176.6(6) . . . . ?
C16 N6 C11 C12 -8.3(9) . . . . ?
C10 C11 C12 C13 -2.7(11) . . . . ?
N6 C11 C12 C13 176.2(6) . . . . ?
C11 C12 C13 C8 1.8(11) . . . . ?
C9 C8 C13 C12 0.0(11) . . . . ?
C1 C8 C13 C12 179.9(6) . . . . ?
N2 N1 C14 N3 0.7(6) . . . . ?
Cd1 N1 C14 N3 -175.19(19) . . . . ?
C15 N3 C14 N1 -1.3(7) . . . . ?
C5 N3 C14 N1 178.2(4) . . . . ?
N1 N2 C15 N3 -1.2(5) . . . . ?
Cd2 N2 C15 N3 -176.0(2) . . . . ?
C14 N3 C15 N2 1.6(6) . . . . ?
C5 N3 C15 N2 -177.9(4) . . . . ?
N5 N4 C16 N6 -0.2(6) . . . . ?
Cd1 N4 C16 N6 -170.1(2) 1_554 . . . ?
C17 N6 C16 N4 -1.0(7) . . . . ?
C11 N6 C16 N4 -177.0(4) . . . . ?
N4 N5 C17 N6 -2.0(6) . . . . ?
Cd2 N5 C17 N6 -172.95(19) 1_554 . . . ?
C16 N6 C17 N5 1.9(7) . . . . ?
C11 N6 C17 N5 177.8(4) . . . . ?
C19 C18 C19 C24 -118.5(7) 2_655 . . . ?
C19 C18 C19 C20 62.6(6) 2_655 . . . ?
C24 C19 C20 C21 -0.5(12) . . . . ?
C18 C19 C20 C21 178.4(8) . . . . ?
C19 C20 C21 C22 -1.0(14) . . . . ?
C20 C21 C22 C23 1.7(12) . . . . ?
C20 C21 C22 N9 -176.1(7) . . . . ?
C26 N9 C22 C23 -155.8(6) . . . . ?
C25 N9 C22 C23 25.2(8) . . . . ?
C26 N9 C22 C21 22.0(8) . . . . ?
C25 N9 C22 C21 -157.0(6) . . . . ?
C21 C22 C23 C24 -0.8(11) . . . . ?
N9 C22 C23 C24 176.9(6) . . . . ?
C20 C19 C24 C23 1.3(11) . . . . ?
C18 C19 C24 C23 -177.5(7) . . . . ?
C22 C23 C24 C19 -0.7(11) . . . . ?
N8 N7 C25 N9 0.6(5) . . . . ?
Cd2 N7 C25 N9 178.32(12) . . . . ?
C26 N9 C25 N7 -0.8(6) . . . . ?
C22 N9 C25 N7 178.4(4) . . . . ?
N7 N8 C26 N9 -0.3(5) . . . . ?
Cd2 N8 C26 N9 -178.7(2) 2_656 . . . ?
C25 N9 C26 N8 0.6(6) . . . . ?
C22 N9 C26 N8 -178.6(4) . . . . ?
Cd2 O2 C27 O1 -8.8(10) . . . . ?
Cd2 O2 C27 C28 171.9(5) . . . . ?
Cd1 O1 C27 O2 86.8(19) . . . . ?
Cd1 O1 C27 C28 -94.0(17) . . . . ?
O2 C27 C28 C29 67.6(8) . . . . ?
O1 C27 C28 C29 -111.7(8) . . . . ?
C27 C28 C29 C30 -172.2(6) . . . . ?
Cd1 O3 C30 O4 -6.2(9) 4_556 . . . ?
Cd1 O3 C30 C29 174.9(4) 4_556 . . . ?
C28 C29 C30 O4 19.2(10) . . . . ?
C28 C29 C30 O3 -161.8(6) . . . . ?
Cd1 O5 C31 O6 -163.3(6) . . . . ?
Cd1 O5 C31 C32 11.5(13) . . . . ?
O5 C31 C32 C33 85.9(11) . . . . ?
O6 C31 C32 C33 -99.1(10) . . . . ?
C31 C32 C33 C34 -167.8(8) . . . . ?
C32 C33 C34 O8 89.1(12) . . . . ?
C32 C33 C34 O7 -96.9(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7 O7 0.90(2) 1.68(13) 2.450(14) 141(18) 2_556
O9 H1W O14 0.90 2.24 3.054(5) 149.3 .
O9 H2W O8 0.89 1.90 2.768(9) 162.1 .
O10 H3W O7 0.92 1.95 2.853(8) 168.1 2_556
O10 H4W O6 0.92 1.99 2.842(7) 152.9 .
O11 H5W O1 0.86 2.37 3.058(8) 137.0 .
O11 H6W O6 0.86 2.35 2.824(6) 114.8 7_556
O11 H6W O5 0.86 2.49 3.324(6) 162.2 7_556
O12 H7W O4 0.89 1.93 2.773(7) 158.4 6_565
O12 H8W O13 0.85 2.12 2.641 119.3 .
O13 H9W O14 0.91 2.10 2.634(3) 116.9 6_565
O13 H10W O3 0.91 2.02 2.740(7) 135.0 .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.07
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.155
####################################################################### 
# 
# 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_cd-btpm-glu
_database_code_depnum_ccdc_archive 'CCDC 1420650'
_audit_update_record             
;
2015-08-25 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H40 Cd2 N6 O15'
_chemical_formula_weight         913.45

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   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14


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

_cell_length_a                   14.877(3)
_cell_length_b                   16.998(3)
_cell_length_c                   16.095(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.498(3)
_cell_angle_gamma                90.00
_cell_volume                     3760.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    14569
_cell_measurement_theta_min      3.2
_cell_measurement_theta_max      27.5


_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.4866
_exptl_absorpt_correction_T_max  0.7144
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24730
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.17
_diffrn_reflns_theta_max         27.49
_reflns_number_total             8541
_reflns_number_gt                7230
_reflns_threshold_expression     >2sigma(I)


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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0842P)²+2.4547P] 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         8541
_refine_ls_number_parameters     494
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1431
_refine_ls_wR_factor_gt          0.1354
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.61809(2) 0.196024(18) 0.301272(19) 0.02625(11) Uani 1 1 d D . .
Cd2 Cd 0.33358(2) 0.222951(19) 0.18731(2) 0.02710(11) Uani 1 1 d D . .
O1 O 0.7390(3) 0.2872(3) 0.3996(3) 0.0593(11) Uani 1 1 d . . .
O2 O 0.7611(3) 0.2540(2) 0.2800(3) 0.0480(9) Uani 1 1 d . . .
O3 O 0.8068(3) 0.4978(2) 0.1543(3) 0.0555(10) Uani 1 1 d . . .
O4 O 0.8370(3) 0.5892(2) 0.2617(2) 0.0448(9) Uani 1 1 d . . .
O5 O 0.1927(3) 0.2716(2) 0.1986(3) 0.0548(11) Uani 1 1 d . . .
O6 O 0.2322(3) 0.3316(3) 0.0985(3) 0.0519(10) Uani 1 1 d . . .
O7 O 0.1730(2) 0.6108(2) 0.2347(2) 0.0439(8) Uani 1 1 d . . .
O8 O 0.0329(2) 0.62714(19) 0.2467(2) 0.0394(8) Uani 1 1 d . . .
O9 O 0.6744(5) 0.1229(3) 0.4273(3) 0.0839(18) Uani 1 1 d D . .
H1W H 0.6000(19) 0.104(3) 0.403(2) 0.101 Uiso 1 1 d D . .
H2W H 0.678(4) 0.134(5) 0.480(2) 0.101 Uiso 1 1 d D . .
O10 O 0.2741(3) 0.1466(2) 0.0596(2) 0.0418(8) Uani 1 1 d D . .
H3W H 0.265(3) 0.162(3) 0.0048(19) 0.050 Uiso 1 1 d D . .
H4W H 0.330(2) 0.119(2) 0.0762(18) 0.050 Uiso 1 1 d D . .
O11 O 0.0846(4) 0.2383(4) 0.3008(3) 0.0770(14) Uani 1 1 d D . .
H5W H 0.024(2) 0.247(6) 0.263(4) 0.092 Uiso 1 1 d D . .
H6W H 0.118(4) 0.233(5) 0.267(4) 0.092 Uiso 1 1 d D . .
O12 O 0.8871(4) 0.2211(3) 0.1923(4) 0.0793(15) Uani 1 1 d D . .
H7W H 0.825(3) 0.204(4) 0.176(3) 0.095 Uiso 1 1 d D . .
H8W H 0.884(5) 0.253(4) 0.147(4) 0.095 Uiso 1 1 d D . .
N1 N 0.5187(3) 0.2789(2) 0.3604(3) 0.0358(9) Uani 1 1 d . . .
N2 N 0.4197(3) 0.2854(2) 0.3255(3) 0.0341(8) Uani 1 1 d . . .
N3 N 0.4754(3) 0.3477(2) 0.4539(2) 0.0316(8) Uani 1 1 d . . .
N4 N 0.5429(3) 0.2641(2) 1.1654(2) 0.0295(8) Uani 1 1 d . . .
N5 N 0.4427(3) 0.2762(2) 1.1305(2) 0.0293(8) Uani 1 1 d . . .
N6 N 0.5036(3) 0.3386(2) 1.0448(2) 0.0272(7) Uani 1 1 d . . .
C1 C 0.5136(4) 0.5369(3) 0.7600(3) 0.0383(11) Uani 1 1 d . . .
H1A H 0.4615 0.5751 0.7451 0.046 Uiso 1 1 calc R . .
H1B H 0.5748 0.5653 0.7796 0.046 Uiso 1 1 calc R . .
C2 C 0.5020(4) 0.4892(3) 0.6775(3) 0.0339(10) Uani 1 1 d . . .
C3 C 0.4148(4) 0.4866(3) 0.6039(3) 0.0410(11) Uani 1 1 d . . .
H3A H 0.3626 0.5168 0.6034 0.049 Uiso 1 1 calc R . .
C4 C 0.4046(4) 0.4388(3) 0.5300(3) 0.0420(12) Uani 1 1 d . . .
H4A H 0.3453 0.4360 0.4813 0.050 Uiso 1 1 calc R . .
C5 C 0.4827(3) 0.3962(3) 0.5302(3) 0.0298(9) Uani 1 1 d . . .
C6 C 0.5699(4) 0.3990(3) 0.6031(3) 0.0462(13) Uani 1 1 d . . .
H6A H 0.6224 0.3692 0.6034 0.055 Uiso 1 1 calc R . .
C7 C 0.5793(4) 0.4462(3) 0.6760(3) 0.0448(12) Uani 1 1 d . . .
H7A H 0.6387 0.4489 0.7245 0.054 Uiso 1 1 calc R . .
C8 C 0.5119(3) 0.4847(3) 0.8362(3) 0.0294(9) Uani 1 1 d . . .
C9 C 0.4313(4) 0.4407(3) 0.8262(3) 0.0364(10) Uani 1 1 d . . .
H9A H 0.3772 0.4440 0.7725 0.044 Uiso 1 1 calc R . .
C10 C 0.4274(3) 0.3913(3) 0.8936(3) 0.0337(10) Uani 1 1 d . . .
H10A H 0.3724 0.3613 0.8853 0.040 Uiso 1 1 calc R . .
C11 C 0.5086(3) 0.3881(3) 0.9741(3) 0.0273(8) Uani 1 1 d . . .
C12 C 0.5901(3) 0.4321(3) 0.9868(3) 0.0334(9) Uani 1 1 d . . .
H12A H 0.6435 0.4304 1.0411 0.040 Uiso 1 1 calc R . .
C13 C 0.5913(3) 0.4793(3) 0.9168(3) 0.0349(10) Uani 1 1 d . . .
H13A H 0.6470 0.5082 0.9244 0.042 Uiso 1 1 calc R . .
C14 C 0.5506(4) 0.3167(3) 0.4366(3) 0.0378(11) Uani 1 1 d . . .
H14A H 0.6158 0.3217 0.4740 0.045 Uiso 1 1 calc R . .
C15 C 0.3953(3) 0.3264(3) 0.3818(3) 0.0360(10) Uani 1 1 d . . .
H15A H 0.3318 0.3394 0.3738 0.043 Uiso 1 1 calc R . .
C16 C 0.5773(3) 0.3026(3) 1.1131(3) 0.0316(9) Uani 1 1 d . . .
H16A H 0.6427 0.3050 1.1214 0.038 Uiso 1 1 calc R . .
C17 C 0.4216(3) 0.3206(3) 1.0592(3) 0.0284(9) Uani 1 1 d . . .
H17A H 0.3593 0.3374 1.0233 0.034 Uiso 1 1 calc R . .
C18 C 0.7880(3) 0.2896(3) 0.3531(3) 0.0346(10) Uani 1 1 d . . .
C19 C 0.8829(4) 0.3337(3) 0.3859(3) 0.0450(12) Uani 1 1 d . . .
H19A H 0.9358 0.2966 0.3975 0.054 Uiso 1 1 calc R . .
H19B H 0.8917 0.3596 0.4422 0.054 Uiso 1 1 calc R . .
C20 C 0.8881(4) 0.3957(3) 0.3183(4) 0.0445(12) Uani 1 1 d . . .
H20A H 0.9507 0.4221 0.3431 0.053 Uiso 1 1 calc R . .
H20B H 0.8837 0.3695 0.2634 0.053 Uiso 1 1 calc R . .
C21 C 0.8083(4) 0.4565(3) 0.2960(4) 0.0507(14) Uani 1 1 d . . .
H21A H 0.8108 0.4816 0.3510 0.061 Uiso 1 1 calc R . .
H21B H 0.7457 0.4308 0.2685 0.061 Uiso 1 1 calc R . .
C22 C 0.8182(4) 0.5189(3) 0.2322(4) 0.0397(11) Uani 1 1 d . . .
C23 C 0.1771(4) 0.3232(3) 0.1391(3) 0.0392(11) Uani 1 1 d . . .
C24 C 0.0922(4) 0.3803(3) 0.1224(4) 0.0471(13) Uani 1 1 d . . .
H24A H 0.0611 0.3917 0.0586 0.056 Uiso 1 1 calc R . .
H24B H 0.0443 0.3566 0.1419 0.056 Uiso 1 1 calc R . .
C25 C 0.1294(4) 0.4548(3) 0.1733(4) 0.0549(15) Uani 1 1 d . . .
H25A H 0.1747 0.4792 0.1510 0.066 Uiso 1 1 calc R . .
H25B H 0.1648 0.4421 0.2362 0.066 Uiso 1 1 calc R . .
C26 C 0.0510(4) 0.5128(3) 0.1663(5) 0.0566(16) Uani 1 1 d . . .
H26A H 0.0053 0.4881 0.1879 0.068 Uiso 1 1 calc R . .
H26B H 0.0160 0.5259 0.1034 0.068 Uiso 1 1 calc R . .
C27 C 0.0879(3) 0.5885(3) 0.2187(3) 0.0370(10) Uani 1 1 d . . .
O13 O 0.3325(6) 0.1475(4) 0.5835(4) 0.079(2) Uani 0.75 1 d P . .
O14 O 0.2545(4) 0.1478(5) 0.3987(4) 0.078(2) Uani 0.75 1 d P . .
O15 O 0.6669(6) 0.1298(5) 0.9077(5) 0.057(2) Uani 0.50 1 d P . .
O16 O 0.7087(6) 0.1403(5) 0.0899(5) 0.053(2) Uani 0.50 1 d PD . .
O17 O 0.3903(7) 0.0216(5) 0.0773(6) 0.073(3) Uani 0.50 1 d P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O9 2.249(4) . ?
Cd1 O4 2.300(3) 2_645 ?
Cd1 N4 2.345(4) 1_554 ?
Cd1 O8 2.384(3) 2_545 ?
Cd1 O1 2.442(4) . ?
Cd1 N1 2.480(4) . ?
Cd1 O2 2.484(4) . ?
Cd2 O10 2.302(3) . ?
Cd2 O7 2.305(3) 2_545 ?
Cd2 O5 2.324(4) . ?
Cd2 N5 2.330(3) 1_554 ?
Cd2 N2 2.353(4) . ?
Cd2 O6 2.466(4) . ?
Cd2 O8 2.472(3) 2_545 ?
Cd2 C27 2.743(5) 2_545 ?
Cd2 C23 2.747(5) . ?
O1 C18 1.230(6) . ?
O2 C18 1.245(6) . ?
O3 C22 1.251(6) . ?
O4 C22 1.278(6) . ?
O4 Cd1 2.300(3) 2_655 ?
O5 C23 1.254(6) . ?
O6 C23 1.236(6) . ?
O7 C27 1.251(6) . ?
O7 Cd2 2.305(3) 2 ?
O8 C27 1.259(5) . ?
O8 Cd1 2.384(3) 2 ?
O8 Cd2 2.472(3) 2 ?
O9 H1W 1.072(16) . ?
O9 H2W 0.85(2) . ?
O10 H3W 0.883(19) . ?
O10 H4W 0.898(19) . ?
O11 H5W 0.89(2) . ?
O11 H6W 0.87(2) . ?
O12 H7W 0.898(18) . ?
O12 H8W 0.90(2) . ?
N1 C14 1.303(6) . ?
N1 N2 1.365(5) . ?
N2 C15 1.300(6) . ?
N3 C15 1.356(6) . ?
N3 C14 1.358(6) . ?
N3 C5 1.449(5) . ?
N4 C16 1.316(6) . ?
N4 N5 1.392(5) . ?
N4 Cd1 2.345(4) 1_556 ?
N5 C17 1.307(5) . ?
N5 Cd2 2.330(3) 1_556 ?
N6 C17 1.361(5) . ?
N6 C16 1.365(5) . ?
N6 C11 1.439(5) . ?
C1 C2 1.509(6) . ?
C1 C8 1.521(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.369(7) . ?
C2 C3 1.382(7) . ?
C3 C4 1.398(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.369(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.377(6) . ?
C6 C7 1.383(7) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.370(6) . ?
C8 C13 1.384(6) . ?
C9 C10 1.391(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.394(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.372(6) . ?
C12 C13 1.388(6) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.505(7) . ?
C19 C20 1.537(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.510(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.521(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C23 C24 1.533(7) . ?
C24 C25 1.495(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.497(7) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.521(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 Cd2 2.743(5) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Cd1 O4 83.70(14) . 2_645 ?
O9 Cd1 N4 173.49(18) . 1_554 ?
O4 Cd1 N4 95.38(13) 2_645 1_554 ?
O9 Cd1 O8 90.04(18) . 2_545 ?
O4 Cd1 O8 82.30(13) 2_645 2_545 ?
N4 Cd1 O8 83.45(12) 1_554 2_545 ?
O9 Cd1 O1 80.72(18) . . ?
O4 Cd1 O1 121.39(14) 2_645 . ?
N4 Cd1 O1 105.15(14) 1_554 . ?
O8 Cd1 O1 152.94(12) 2_545 . ?
O9 Cd1 N1 92.25(16) . . ?
O4 Cd1 N1 159.04(13) 2_645 . ?
N4 Cd1 N1 86.32(14) 1_554 . ?
O8 Cd1 N1 77.13(12) 2_545 . ?
O1 Cd1 N1 77.88(14) . . ?
O9 Cd1 O2 107.45(19) . . ?
O4 Cd1 O2 81.00(13) 2_645 . ?
N4 Cd1 O2 78.71(13) 1_554 . ?
O8 Cd1 O2 154.21(12) 2_545 . ?
O1 Cd1 O2 51.72(12) . . ?
N1 Cd1 O2 119.70(13) . . ?
O10 Cd2 O7 86.44(13) . 2_545 ?
O10 Cd2 O5 102.73(15) . . ?
O7 Cd2 O5 91.39(12) 2_545 . ?
O10 Cd2 N5 87.52(13) . 1_554 ?
O7 Cd2 N5 135.75(12) 2_545 1_554 ?
O5 Cd2 N5 132.62(14) . 1_554 ?
O10 Cd2 N2 169.32(13) . . ?
O7 Cd2 N2 88.81(14) 2_545 . ?
O5 Cd2 N2 86.93(15) . . ?
N5 Cd2 N2 89.23(13) 1_554 . ?
O10 Cd2 O6 87.94(14) . . ?
O7 Cd2 O6 142.29(12) 2_545 . ?
O5 Cd2 O6 53.75(12) . . ?
N5 Cd2 O6 81.09(13) 1_554 . ?
N2 Cd2 O6 101.60(14) . . ?
O10 Cd2 O8 89.03(12) . 2_545 ?
O7 Cd2 O8 54.26(11) 2_545 2_545 ?
O5 Cd2 O8 143.26(12) . 2_545 ?
N5 Cd2 O8 81.86(12) 1_554 2_545 ?
N2 Cd2 O8 80.43(13) . 2_545 ?
O6 Cd2 O8 162.80(11) . 2_545 ?
O10 Cd2 C27 87.69(14) . 2_545 ?
O7 Cd2 C27 26.94(12) 2_545 2_545 ?
O5 Cd2 C27 117.38(13) . 2_545 ?
N5 Cd2 C27 109.05(13) 1_554 2_545 ?
N2 Cd2 C27 83.76(14) . 2_545 ?
O6 Cd2 C27 168.76(14) . 2_545 ?
O8 Cd2 C27 27.32(12) 2_545 2_545 ?
O10 Cd2 C23 95.90(14) . . ?
O7 Cd2 C23 117.34(14) 2_545 . ?
O5 Cd2 C23 27.02(14) . . ?
N5 Cd2 C23 106.88(15) 1_554 . ?
N2 Cd2 C23 94.77(14) . . ?
O6 Cd2 C23 26.73(13) . . ?
O8 Cd2 C23 170.08(13) 2_545 . ?
C27 Cd2 C23 144.01(15) 2_545 . ?
C18 O1 Cd1 95.0(3) . . ?
C18 O2 Cd1 92.6(3) . . ?
C22 O4 Cd1 129.3(3) . 2_655 ?
C23 O5 Cd2 95.6(3) . . ?
C23 O6 Cd2 89.4(3) . . ?
C27 O7 Cd2 96.4(3) . 2 ?
C27 O8 Cd1 143.1(3) . 2 ?
C27 O8 Cd2 88.4(3) . 2 ?
Cd1 O8 Cd2 108.55(13) 2 2 ?
Cd1 O9 H1W 81.7(8) . . ?
Cd1 O9 H2W 130(6) . . ?
H1W O9 H2W 96(2) . . ?
Cd2 O10 H3W 126(4) . . ?
Cd2 O10 H4W 91.9(11) . . ?
H3W O10 H4W 103(2) . . ?
H5W O11 H6W 105(3) . . ?
H7W O12 H8W 103(3) . . ?
C14 N1 N2 107.0(4) . . ?
C14 N1 Cd1 125.9(3) . . ?
N2 N1 Cd1 126.6(3) . . ?
C15 N2 N1 107.6(4) . . ?
C15 N2 Cd2 134.8(3) . . ?
N1 N2 Cd2 117.6(3) . . ?
C15 N3 C14 104.1(4) . . ?
C15 N3 C5 129.3(4) . . ?
C14 N3 C5 126.5(4) . . ?
C16 N4 N5 106.7(4) . . ?
C16 N4 Cd1 132.7(3) . 1_556 ?
N5 N4 Cd1 120.3(3) . 1_556 ?
C17 N5 N4 107.5(3) . . ?
C17 N5 Cd2 126.8(3) . 1_556 ?
N4 N5 Cd2 125.7(3) . 1_556 ?
C17 N6 C16 105.0(3) . . ?
C17 N6 C11 125.9(4) . . ?
C16 N6 C11 129.0(4) . . ?
C2 C1 C8 111.4(4) . . ?
C2 C1 H1A 109.4 . . ?
C8 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
C8 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C7 C2 C3 119.1(4) . . ?
C7 C2 C1 119.1(5) . . ?
C3 C2 C1 121.7(4) . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C5 C4 C3 119.2(5) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 N3 120.7(4) . . ?
C6 C5 N3 118.9(4) . . ?
C5 C6 C7 120.0(5) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C2 C7 C6 120.7(5) . . ?
C2 C7 H7A 119.7 . . ?
C6 C7 H7A 119.7 . . ?
C9 C8 C13 118.0(4) . . ?
C9 C8 C1 120.5(4) . . ?
C13 C8 C1 121.5(4) . . ?
C8 C9 C10 122.2(4) . . ?
C8 C9 H9A 118.9 . . ?
C10 C9 H9A 118.9 . . ?
C9 C10 C11 118.0(4) . . ?
C9 C10 H10A 121.0 . . ?
C11 C10 H10A 121.0 . . ?
C12 C11 C10 121.3(4) . . ?
C12 C11 N6 120.8(4) . . ?
C10 C11 N6 118.0(4) . . ?
C11 C12 C13 118.7(4) . . ?
C11 C12 H12A 120.7 . . ?
C13 C12 H12A 120.7 . . ?
C8 C13 C12 121.8(4) . . ?
C8 C13 H13A 119.1 . . ?
C12 C13 H13A 119.1 . . ?
N1 C14 N3 110.7(4) . . ?
N1 C14 H14A 124.6 . . ?
N3 C14 H14A 124.6 . . ?
N2 C15 N3 110.6(4) . . ?
N2 C15 H15A 124.7 . . ?
N3 C15 H15A 124.7 . . ?
N4 C16 N6 110.4(4) . . ?
N4 C16 H16A 124.8 . . ?
N6 C16 H16A 124.8 . . ?
N5 C17 N6 110.4(4) . . ?
N5 C17 H17A 124.8 . . ?
N6 C17 H17A 124.8 . . ?
O1 C18 O2 120.5(4) . . ?
O1 C18 C19 119.9(5) . . ?
O2 C18 C19 119.6(4) . . ?
C18 C19 C20 112.8(4) . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19B 109.0 . . ?
C20 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 113.0(4) . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 C22 111.6(4) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
O3 C22 O4 124.6(4) . . ?
O3 C22 C21 117.8(5) . . ?
O4 C22 C21 117.7(5) . . ?
O6 C23 O5 121.2(4) . . ?
O6 C23 C24 120.2(5) . . ?
O5 C23 C24 118.4(5) . . ?
O6 C23 Cd2 63.9(3) . . ?
O5 C23 Cd2 57.3(2) . . ?
C24 C23 Cd2 174.2(4) . . ?
C25 C24 C23 109.5(4) . . ?
C25 C24 H24A 109.8 . . ?
C23 C24 H24A 109.8 . . ?
C25 C24 H24B 109.8 . . ?
C23 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C24 C25 C26 113.8(5) . . ?
C24 C25 H25A 108.8 . . ?
C26 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
C26 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C25 C26 C27 114.2(4) . . ?
C25 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
C25 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
O7 C27 O8 120.9(5) . . ?
O7 C27 C26 119.5(4) . . ?
O8 C27 C26 119.6(4) . . ?
O7 C27 Cd2 56.6(2) . 2 ?
O8 C27 Cd2 64.3(3) . 2 ?
C26 C27 Cd2 176.1(3) . 2 ?

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
O9 Cd1 O1 C18 119.1(3) . . . . ?
O4 Cd1 O1 C18 42.4(4) 2_645 . . . ?
N4 Cd1 O1 C18 -63.8(3) 1_554 . . . ?
O8 Cd1 O1 C18 -169.5(3) 2_545 . . . ?
N1 Cd1 O1 C18 -146.6(3) . . . . ?
O2 Cd1 O1 C18 -2.0(3) . . . . ?
O9 Cd1 O2 C18 -60.4(3) . . . . ?
O4 Cd1 O2 C18 -140.8(3) 2_645 . . . ?
N4 Cd1 O2 C18 121.8(3) 1_554 . . . ?
O8 Cd1 O2 C18 168.9(3) 2_545 . . . ?
O1 Cd1 O2 C18 2.0(3) . . . . ?
N1 Cd1 O2 C18 42.7(3) . . . . ?
O10 Cd2 O5 C23 -77.8(4) . . . . ?
O7 Cd2 O5 C23 -164.5(3) 2_545 . . . ?
N5 Cd2 O5 C23 20.7(4) 1_554 . . . ?
N2 Cd2 O5 C23 106.8(4) . . . . ?
O6 Cd2 O5 C23 0.0(3) . . . . ?
O8 Cd2 O5 C23 176.3(3) 2_545 . . . ?
C27 Cd2 O5 C23 -171.9(3) 2_545 . . . ?
O10 Cd2 O6 C23 107.5(3) . . . . ?
O7 Cd2 O6 C23 26.0(4) 2_545 . . . ?
O5 Cd2 O6 C23 0.0(3) . . . . ?
N5 Cd2 O6 C23 -164.7(3) 1_554 . . . ?
N2 Cd2 O6 C23 -77.4(3) . . . . ?
O8 Cd2 O6 C23 -172.5(4) 2_545 . . . ?
C27 Cd2 O6 C23 40.3(8) 2_545 . . . ?
O9 Cd1 N1 C14 54.1(4) . . . . ?
O4 Cd1 N1 C14 132.3(4) 2_645 . . . ?
N4 Cd1 N1 C14 -132.3(4) 1_554 . . . ?
O8 Cd1 N1 C14 143.6(4) 2_545 . . . ?
O1 Cd1 N1 C14 -25.9(4) . . . . ?
O2 Cd1 N1 C14 -57.5(5) . . . . ?
O9 Cd1 N1 N2 -116.9(4) . . . . ?
O4 Cd1 N1 N2 -38.7(6) 2_645 . . . ?
N4 Cd1 N1 N2 56.7(4) 1_554 . . . ?
O8 Cd1 N1 N2 -27.4(4) 2_545 . . . ?
O1 Cd1 N1 N2 163.1(4) . . . . ?
O2 Cd1 N1 N2 131.5(4) . . . . ?
C14 N1 N2 C15 -0.3(6) . . . . ?
Cd1 N1 N2 C15 172.1(3) . . . . ?
C14 N1 N2 Cd2 -179.3(3) . . . . ?
Cd1 N1 N2 Cd2 -6.9(5) . . . . ?
O10 Cd2 N2 C15 -153.3(6) . . . . ?
O7 Cd2 N2 C15 -89.8(5) 2_545 . . . ?
O5 Cd2 N2 C15 1.7(5) . . . . ?
N5 Cd2 N2 C15 134.5(5) 1_554 . . . ?
O6 Cd2 N2 C15 53.7(5) . . . . ?
O8 Cd2 N2 C15 -143.7(5) 2_545 . . . ?
C27 Cd2 N2 C15 -116.3(5) 2_545 . . . ?
C23 Cd2 N2 C15 27.6(5) . . . . ?
O10 Cd2 N2 N1 25.3(9) . . . . ?
O7 Cd2 N2 N1 88.9(3) 2_545 . . . ?
O5 Cd2 N2 N1 -179.7(3) . . . . ?
N5 Cd2 N2 N1 -46.9(3) 1_554 . . . ?
O6 Cd2 N2 N1 -127.7(3) . . . . ?
O8 Cd2 N2 N1 35.0(3) 2_545 . . . ?
C27 Cd2 N2 N1 62.3(3) 2_545 . . . ?
C23 Cd2 N2 N1 -153.8(3) . . . . ?
C16 N4 N5 C17 0.4(5) . . . . ?
Cd1 N4 N5 C17 175.0(3) 1_556 . . . ?
C16 N4 N5 Cd2 178.5(3) . . . 1_556 ?
Cd1 N4 N5 Cd2 -6.9(5) 1_556 . . 1_556 ?
C8 C1 C2 C7 -75.7(6) . . . . ?
C8 C1 C2 C3 103.2(5) . . . . ?
C7 C2 C3 C4 2.1(8) . . . . ?
C1 C2 C3 C4 -176.8(4) . . . . ?
C2 C3 C4 C5 -1.8(8) . . . . ?
C3 C4 C5 C6 1.4(8) . . . . ?
C3 C4 C5 N3 -178.5(4) . . . . ?
C15 N3 C5 C4 -11.1(7) . . . . ?
C14 N3 C5 C4 164.6(5) . . . . ?
C15 N3 C5 C6 169.0(5) . . . . ?
C14 N3 C5 C6 -15.3(7) . . . . ?
C4 C5 C6 C7 -1.2(8) . . . . ?
N3 C5 C6 C7 178.7(5) . . . . ?
C3 C2 C7 C6 -1.9(8) . . . . ?
C1 C2 C7 C6 177.0(5) . . . . ?
C5 C6 C7 C2 1.5(9) . . . . ?
C2 C1 C8 C9 -61.6(6) . . . . ?
C2 C1 C8 C13 117.7(5) . . . . ?
C13 C8 C9 C10 -0.4(7) . . . . ?
C1 C8 C9 C10 178.9(4) . . . . ?
C8 C9 C10 C11 0.9(7) . . . . ?
C9 C10 C11 C12 -0.1(7) . . . . ?
C9 C10 C11 N6 178.3(4) . . . . ?
C17 N6 C11 C12 148.9(4) . . . . ?
C16 N6 C11 C12 -28.1(7) . . . . ?
C17 N6 C11 C10 -29.4(6) . . . . ?
C16 N6 C11 C10 153.6(4) . . . . ?
C10 C11 C12 C13 -1.3(7) . . . . ?
N6 C11 C12 C13 -179.6(4) . . . . ?
C9 C8 C13 C12 -1.0(7) . . . . ?
C1 C8 C13 C12 179.7(4) . . . . ?
C11 C12 C13 C8 1.8(7) . . . . ?
N2 N1 C14 N3 0.5(6) . . . . ?
Cd1 N1 C14 N3 -171.9(3) . . . . ?
C15 N3 C14 N1 -0.6(6) . . . . ?
C5 N3 C14 N1 -177.1(4) . . . . ?
N1 N2 C15 N3 -0.1(6) . . . . ?
Cd2 N2 C15 N3 178.6(3) . . . . ?
C14 N3 C15 N2 0.4(6) . . . . ?
C5 N3 C15 N2 176.8(4) . . . . ?
N5 N4 C16 N6 -0.7(5) . . . . ?
Cd1 N4 C16 N6 -174.4(3) 1_556 . . . ?
C17 N6 C16 N4 0.8(5) . . . . ?
C11 N6 C16 N4 178.3(4) . . . . ?
N4 N5 C17 N6 0.1(5) . . . . ?
Cd2 N5 C17 N6 -178.0(3) 1_556 . . . ?
C16 N6 C17 N5 -0.5(5) . . . . ?
C11 N6 C17 N5 -178.1(4) . . . . ?
Cd1 O1 C18 O2 3.6(5) . . . . ?
Cd1 O1 C18 C19 -174.4(4) . . . . ?
Cd1 O2 C18 O1 -3.6(5) . . . . ?
Cd1 O2 C18 C19 174.5(4) . . . . ?
O1 C18 C19 C20 -125.3(5) . . . . ?
O2 C18 C19 C20 56.6(7) . . . . ?
C18 C19 C20 C21 58.8(7) . . . . ?
C19 C20 C21 C22 177.6(5) . . . . ?
Cd1 O4 C22 O3 -11.4(8) 2_655 . . . ?
Cd1 O4 C22 C21 169.0(3) 2_655 . . . ?
C20 C21 C22 O3 65.9(7) . . . . ?
C20 C21 C22 O4 -114.5(5) . . . . ?
Cd2 O6 C23 O5 0.0(5) . . . . ?
Cd2 O6 C23 C24 175.2(4) . . . . ?
Cd2 O5 C23 O6 0.0(6) . . . . ?
Cd2 O5 C23 C24 -175.3(4) . . . . ?
O10 Cd2 C23 O6 -73.4(3) . . . . ?
O7 Cd2 C23 O6 -162.4(3) 2_545 . . . ?
O5 Cd2 C23 O6 -180.0(6) . . . . ?
N5 Cd2 C23 O6 15.8(3) 1_554 . . . ?
N2 Cd2 C23 O6 106.4(3) . . . . ?
C27 Cd2 C23 O6 -167.6(3) 2_545 . . . ?
O10 Cd2 C23 O5 106.5(3) . . . . ?
O7 Cd2 C23 O5 17.5(4) 2_545 . . . ?
N5 Cd2 C23 O5 -164.3(3) 1_554 . . . ?
N2 Cd2 C23 O5 -73.6(4) . . . . ?
O6 Cd2 C23 O5 180.0(6) . . . . ?
C27 Cd2 C23 O5 12.3(5) 2_545 . . . ?
O6 C23 C24 C25 -78.9(7) . . . . ?
O5 C23 C24 C25 96.5(6) . . . . ?
C23 C24 C25 C26 -176.3(5) . . . . ?
C24 C25 C26 C27 179.4(5) . . . . ?
Cd2 O7 C27 O8 -1.0(5) 2 . . . ?
Cd2 O7 C27 C26 -179.7(5) 2 . . . ?
Cd1 O8 C27 O7 120.5(5) 2 . . . ?
Cd2 O8 C27 O7 0.9(5) 2 . . . ?
Cd1 O8 C27 C26 -60.8(8) 2 . . . ?
Cd2 O8 C27 C26 179.6(5) 2 . . . ?
Cd1 O8 C27 Cd2 119.6(5) 2 . . 2 ?
C25 C26 C27 O7 25.7(8) . . . . ?
C25 C26 C27 O8 -153.1(5) . . . . ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H1W O8 1.072(16) 2.491(13) 3.279(6) 129.5(12) 2_545
O9 H2W O6 0.85(2) 1.86(2) 2.668(5) 159(4) 4_666
O10 H3W O1 0.883(19) 1.80(2) 2.673(5) 168(5) 4_565
O10 H4W O17 0.898(19) 1.88(2) 2.685(8) 148(3) .
O11 H5W O12 0.89(2) 1.96(4) 2.800(8) 157(9) 1_455
O11 H6W O5 0.87(2) 1.95(4) 2.764(6) 154(8) .
O12 H7W O16 0.898(18) 2.067(19) 2.880(10) 150(4) .
O12 H8W O13 0.90(2) 1.97(5) 2.762(8) 145(7) 4_665

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.121
####################################################################### 
# 
# 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_cd-btpm-mbda
_database_code_depnum_ccdc_archive 'CCDC 1420651'
_audit_update_record             
;
2015-08-25 deposited with the CCDC.
2015-12-03 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 H38 Cd2 N6 O12'
_chemical_formula_weight         983.53

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


_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2


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

_cell_length_a                   10.4052(14)
_cell_length_b                   12.1291(15)
_cell_length_c                   16.213(2)
_cell_angle_alpha                84.763(6)
_cell_angle_beta                 83.142(5)
_cell_angle_gamma                89.783(6)
_cell_volume                     2023.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6921
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      25.3


_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             988
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5081
_exptl_absorpt_correction_T_max  0.8072
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19712
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.35
_reflns_number_total             7374
_reflns_number_gt                5844
_reflns_threshold_expression     >2sigma(I)


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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0960P)²+2.9600P] 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         7374
_refine_ls_number_parameters     523
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1751
_refine_ls_wR_factor_gt          0.1603
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.26951(4) 0.18130(4) 0.27249(3) 0.03434(17) Uani 1 1 d . . .
Cd2 Cd 0.52400(4) 0.36999(4) 0.31417(3) 0.03491(17) Uani 1 1 d . . .
O1 O 0.2313(5) 0.0028(4) 0.2498(4) 0.0604(15) Uani 1 1 d . . .
O2 O 0.1107(6) 0.0516(5) 0.3596(3) 0.0615(15) Uani 1 1 d . . .
O3 O -0.3582(5) 0.2198(4) 0.2670(3) 0.0491(13) Uani 1 1 d . . .
O4 O -0.5431(5) 0.1638(4) 0.3393(3) 0.0442(12) Uani 1 1 d . . .
O5 O 0.6741(5) 0.4806(4) 0.2172(3) 0.0510(13) Uani 1 1 d . . .
O6 O 0.5358(6) 0.5643(4) 0.3015(3) 0.0566(14) Uani 1 1 d . . .
O7 O 0.6033(5) 0.8051(4) -0.1426(3) 0.0497(13) Uani 1 1 d . . .
O8 O 0.5989(5) 0.6522(4) -0.2054(3) 0.0441(12) Uani 1 1 d . . .
O9 O 0.6387(6) 0.3636(5) 0.4272(3) 0.0536(14) Uani 1 1 d D . .
H1W H 0.590(6) 0.339(6) 0.473(3) 0.064 Uiso 1 1 d D . .
H2W H 0.701(5) 0.314(5) 0.418(5) 0.064 Uiso 1 1 d D . .
O10 O 0.8433(6) 0.2228(6) 0.4111(3) 0.0637(16) Uani 1 1 d D . .
H3W H 0.875(8) 0.201(7) 0.362(3) 0.076 Uiso 1 1 d D . .
O11 O 0.4931(10) 0.7031(8) 0.4229(5) 0.0784(18) Uani 0.70 1 d P . .
O12 O 0.7235(10) 0.9133(8) -0.0258(5) 0.0784(18) Uani 0.70 1 d P . .
O13 O 0.599(2) 0.8968(18) 0.4902(12) 0.0784(18) Uani 0.30 1 d P . .
O14 O 0.869(2) -0.0007(18) 0.4777(12) 0.0784(18) Uani 0.30 1 d P . .
N1 N 0.2286(5) 0.2981(5) 0.3781(3) 0.0403(13) Uani 1 1 d . . .
N2 N 0.3224(5) 0.3701(5) 0.3973(3) 0.0366(13) Uani 1 1 d . . .
N3 N 0.1543(5) 0.3707(4) 0.4918(3) 0.0342(12) Uani 1 1 d . . .
N4 N -0.0259(6) 0.2628(6) 1.2412(4) 0.0499(16) Uani 1 1 d . . .
N5 N 0.0958(5) 0.2396(5) 1.2036(3) 0.0392(14) Uani 1 1 d . . .
N6 N -0.0220(5) 0.2999(4) 1.1053(3) 0.0340(12) Uani 1 1 d . . .
C1 C -0.1822(7) 0.4459(7) 0.7876(4) 0.0452(18) Uani 1 1 d . . .
H1A H -0.2004 0.5244 0.7869 0.054 Uiso 1 1 calc R . .
H1B H -0.2634 0.4080 0.7851 0.054 Uiso 1 1 calc R . .
C2 C -0.0922(7) 0.4270(6) 0.7099(4) 0.0385(16) Uani 1 1 d . . .
C3 C -0.1397(7) 0.3808(6) 0.6447(4) 0.0387(16) Uani 1 1 d . . .
H3A H -0.2261 0.3590 0.6500 0.046 Uiso 1 1 calc R . .
C4 C -0.0596(6) 0.3663(6) 0.5709(4) 0.0388(16) Uani 1 1 d . . .
H4A H -0.0934 0.3397 0.5259 0.047 Uiso 1 1 calc R . .
C5 C 0.0697(6) 0.3920(5) 0.5659(4) 0.0341(15) Uani 1 1 d . . .
C6 C 0.1195(7) 0.4360(6) 0.6309(4) 0.0466(18) Uani 1 1 d . . .
H6A H 0.2073 0.4524 0.6275 0.056 Uiso 1 1 calc R . .
C7 C 0.0381(7) 0.4552(7) 0.7000(4) 0.0485(19) Uani 1 1 d . . .
H7A H 0.0711 0.4887 0.7424 0.058 Uiso 1 1 calc R . .
C8 C -0.1332(6) 0.4079(5) 0.8696(4) 0.0337(15) Uani 1 1 d . . .
C9 C -0.0475(7) 0.3204(6) 0.8793(4) 0.0400(16) Uani 1 1 d . . .
H9A H -0.0124 0.2864 0.8327 0.048 Uiso 1 1 calc R . .
C10 C -0.0134(7) 0.2830(6) 0.9578(4) 0.0415(16) Uani 1 1 d . . .
H10A H 0.0415 0.2228 0.9634 0.050 Uiso 1 1 calc R . .
C11 C -0.0606(6) 0.3347(5) 1.0257(4) 0.0315(14) Uani 1 1 d . . .
C12 C -0.1433(6) 0.4250(5) 1.0186(4) 0.0346(15) Uani 1 1 d . . .
H12A H -0.1732 0.4616 1.0651 0.042 Uiso 1 1 calc R . .
C13 C -0.1798(6) 0.4591(5) 0.9412(4) 0.0353(15) Uani 1 1 d . . .
H13A H -0.2371 0.5178 0.9364 0.042 Uiso 1 1 calc R . .
C14 C 0.1315(7) 0.3001(6) 0.4343(4) 0.0439(17) Uani 1 1 d . . .
H14A H 0.0559 0.2591 0.4358 0.053 Uiso 1 1 calc R . .
C15 C 0.2747(7) 0.4122(5) 0.4652(4) 0.0370(15) Uani 1 1 d . . .
H15A H 0.3171 0.4635 0.4918 0.044 Uiso 1 1 calc R . .
C16 C -0.0924(7) 0.2965(7) 1.1807(5) 0.0481(19) Uani 1 1 d . . .
H16A H -0.1792 0.3162 1.1887 0.058 Uiso 1 1 calc R . .
C17 C 0.0951(7) 0.2611(6) 1.1242(5) 0.0423(17) Uani 1 1 d . . .
H17A H 0.1657 0.2513 1.0847 0.051 Uiso 1 1 calc R . .
C18 C -0.0594(7) -0.0608(5) 0.2425(5) 0.0423(17) Uani 1 1 d . . .
C19 C -0.1841(8) -0.0418(6) 0.2793(5) 0.0472(18) Uani 1 1 d . . .
H19A H -0.2043 -0.0589 0.3365 0.057 Uiso 1 1 calc R . .
C20 C -0.2795(7) 0.0022(6) 0.2330(5) 0.0455(18) Uani 1 1 d . . .
C21 C -0.2493(8) 0.0275(7) 0.1495(5) 0.054(2) Uani 1 1 d . . .
H21A H -0.3123 0.0560 0.1176 0.065 Uiso 1 1 calc R . .
C22 C -0.1238(9) 0.0107(7) 0.1117(5) 0.060(2) Uani 1 1 d . . .
H22A H -0.1032 0.0286 0.0546 0.072 Uiso 1 1 calc R . .
C23 C -0.0306(8) -0.0322(6) 0.1587(5) 0.053(2) Uani 1 1 d . . .
H23A H 0.0531 -0.0419 0.1332 0.064 Uiso 1 1 calc R . .
C24 C 0.0436(8) -0.1055(6) 0.2927(5) 0.052(2) Uani 1 1 d . . .
H24A H 0.0910 -0.1629 0.2643 0.063 Uiso 1 1 calc R . .
H24B H 0.0043 -0.1382 0.3466 0.063 Uiso 1 1 calc R . .
C25 C 0.1361(8) -0.0127(6) 0.3046(5) 0.0466(18) Uani 1 1 d . . .
C26 C -0.4111(7) 0.0253(6) 0.2770(5) 0.0510(19) Uani 1 1 d . . .
H26A H -0.4234 -0.0211 0.3293 0.061 Uiso 1 1 calc R . .
H26B H -0.4758 0.0035 0.2431 0.061 Uiso 1 1 calc R . .
C27 C -0.4360(6) 0.1443(6) 0.2953(4) 0.0395(16) Uani 1 1 d . . .
C28 C 0.5668(7) 0.7163(5) 0.1393(4) 0.0378(16) Uani 1 1 d . . .
C29 C 0.5657(7) 0.6723(5) 0.0625(4) 0.0380(15) Uani 1 1 d . . .
H29A H 0.6286 0.6211 0.0467 0.046 Uiso 1 1 calc R . .
C30 C 0.4752(7) 0.7020(6) 0.0095(4) 0.0418(17) Uani 1 1 d . . .
C31 C 0.3819(8) 0.7794(7) 0.0328(5) 0.055(2) Uani 1 1 d . . .
H31A H 0.3195 0.8006 -0.0019 0.066 Uiso 1 1 calc R . .
C32 C 0.3829(9) 0.8247(7) 0.1087(6) 0.062(2) Uani 1 1 d . . .
H32A H 0.3220 0.8778 0.1237 0.075 Uiso 1 1 calc R . .
C33 C 0.4726(9) 0.7922(6) 0.1617(5) 0.053(2) Uani 1 1 d . . .
H33A H 0.4698 0.8215 0.2129 0.063 Uiso 1 1 calc R . .
C34 C 0.6662(8) 0.6778(6) 0.1959(5) 0.053(2) Uani 1 1 d . . .
H34A H 0.6745 0.7315 0.2357 0.064 Uiso 1 1 calc R . .
H34B H 0.7498 0.6709 0.1632 0.064 Uiso 1 1 calc R . .
C35 C 0.6241(7) 0.5656(6) 0.2421(4) 0.0438(18) Uani 1 1 d . . .
C36 C 0.4764(7) 0.6516(7) -0.0725(5) 0.0495(19) Uani 1 1 d . . .
H36A H 0.5016 0.5746 -0.0645 0.059 Uiso 1 1 calc R . .
H36B H 0.3891 0.6529 -0.0878 0.059 Uiso 1 1 calc R . .
C37 C 0.5651(7) 0.7078(6) -0.1435(4) 0.0389(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
Cd1 O1 2.273(5) . ?
Cd1 N5 2.311(5) 1_554 ?
Cd1 N1 2.320(5) . ?
Cd1 O4 2.341(5) 1_655 ?
Cd1 O7 2.343(5) 2_665 ?
Cd1 O2 2.501(6) . ?
Cd1 O8 2.529(5) 2_665 ?
Cd2 O9 2.298(5) . ?
Cd2 O3 2.328(5) 1_655 ?
Cd2 O8 2.334(5) 2_665 ?
Cd2 O6 2.349(5) . ?
Cd2 N2 2.354(5) . ?
Cd2 O5 2.399(5) . ?
Cd2 O4 2.582(5) 1_655 ?
O1 C25 1.252(9) . ?
O2 C25 1.242(9) . ?
O3 C27 1.243(8) . ?
O3 Cd2 2.328(5) 1_455 ?
O4 C27 1.282(8) . ?
O4 Cd1 2.341(5) 1_455 ?
O4 Cd2 2.582(5) 1_455 ?
O5 C35 1.232(9) . ?
O6 C35 1.247(9) . ?
O7 C37 1.249(8) . ?
O7 Cd1 2.343(5) 2_665 ?
O8 C37 1.273(8) . ?
O8 Cd2 2.334(5) 2_665 ?
O8 Cd1 2.529(5) 2_665 ?
O9 H1W 0.87(2) . ?
O9 H2W 0.89(2) . ?
O10 H3W 0.88(2) . ?
N1 C14 1.280(8) . ?
N1 N2 1.394(7) . ?
N2 C15 1.299(8) . ?
N3 C15 1.358(8) . ?
N3 C14 1.362(9) . ?
N3 C5 1.445(8) . ?
N4 C16 1.302(9) . ?
N4 N5 1.378(8) . ?
N5 C17 1.291(9) . ?
N5 Cd1 2.311(5) 1_556 ?
N6 C16 1.345(9) . ?
N6 C17 1.363(9) . ?
N6 C11 1.425(8) . ?
C1 C8 1.513(9) . ?
C1 C2 1.511(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.382(9) . ?
C2 C7 1.386(10) . ?
C3 C4 1.399(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.374(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.378(9) . ?
C6 C7 1.359(10) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.393(9) . ?
C8 C13 1.401(9) . ?
C9 C10 1.397(10) . ?
C9 H9A 0.9300 . ?
C10 C11 1.357(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.396(9) . ?
C12 C13 1.382(9) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C23 1.368(11) . ?
C18 C19 1.390(10) . ?
C18 C24 1.492(10) . ?
C19 C20 1.390(11) . ?
C19 H19A 0.9300 . ?
C20 C21 1.359(11) . ?
C20 C26 1.505(10) . ?
C21 C22 1.398(12) . ?
C21 H21A 0.9300 . ?
C22 C23 1.376(12) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 C25 1.525(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 C27 1.515(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C28 C33 1.382(10) . ?
C28 C29 1.400(9) . ?
C28 C34 1.509(11) . ?
C29 C30 1.374(10) . ?
C29 H29A 0.9300 . ?
C30 C31 1.391(11) . ?
C30 C36 1.512(10) . ?
C31 C32 1.393(12) . ?
C31 H31A 0.9300 . ?
C32 C33 1.375(12) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.532(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C36 C37 1.500(9) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 N5 90.6(2) . 1_554 ?
O1 Cd1 N1 138.9(2) . . ?
N5 Cd1 N1 95.3(2) 1_554 . ?
O1 Cd1 O4 101.65(19) . 1_655 ?
N5 Cd1 O4 167.36(19) 1_554 1_655 ?
N1 Cd1 O4 77.39(19) . 1_655 ?
O1 Cd1 O7 86.4(2) . 2_665 ?
N5 Cd1 O7 87.83(19) 1_554 2_665 ?
N1 Cd1 O7 134.31(19) . 2_665 ?
O4 Cd1 O7 89.98(18) 1_655 2_665 ?
O1 Cd1 O2 54.04(19) . . ?
N5 Cd1 O2 85.34(19) 1_554 . ?
N1 Cd1 O2 85.92(19) . . ?
O4 Cd1 O2 104.20(18) 1_655 . ?
O7 Cd1 O2 139.68(18) 2_665 . ?
O1 Cd1 O8 139.77(19) . 2_665 ?
N5 Cd1 O8 90.64(17) 1_554 2_665 ?
N1 Cd1 O8 80.89(18) . 2_665 ?
O4 Cd1 O8 78.10(16) 1_655 2_665 ?
O7 Cd1 O8 53.47(16) 2_665 2_665 ?
O2 Cd1 O8 165.80(18) . 2_665 ?
O9 Cd2 O3 89.4(2) . 1_655 ?
O9 Cd2 O8 171.23(19) . 2_665 ?
O3 Cd2 O8 85.24(18) 1_655 2_665 ?
O9 Cd2 O6 90.1(2) . . ?
O3 Cd2 O6 139.30(19) 1_655 . ?
O8 Cd2 O6 98.49(19) 2_665 . ?
O9 Cd2 N2 93.3(2) . . ?
O3 Cd2 N2 128.70(18) 1_655 . ?
O8 Cd2 N2 84.68(18) 2_665 . ?
O6 Cd2 N2 91.95(19) . . ?
O9 Cd2 O5 97.92(19) . . ?
O3 Cd2 O5 85.24(18) 1_655 . ?
O8 Cd2 O5 88.59(18) 2_665 . ?
O6 Cd2 O5 54.57(18) . . ?
N2 Cd2 O5 144.43(19) . . ?
O9 Cd2 O4 94.06(18) . 1_655 ?
O3 Cd2 O4 53.07(16) 1_655 1_655 ?
O8 Cd2 O4 77.17(17) 2_665 1_655 ?
O6 Cd2 O4 167.11(18) . 1_655 ?
N2 Cd2 O4 75.65(17) . 1_655 ?
O5 Cd2 O4 136.44(16) . 1_655 ?
C25 O1 Cd1 96.3(5) . . ?
C25 O2 Cd1 86.0(5) . . ?
C27 O3 Cd2 99.0(4) . 1_455 ?
C27 O4 Cd1 118.2(4) . 1_455 ?
C27 O4 Cd2 86.2(4) . 1_455 ?
Cd1 O4 Cd2 96.25(17) 1_455 1_455 ?
C35 O5 Cd2 90.2(4) . . ?
C35 O6 Cd2 92.2(5) . . ?
C37 O7 Cd1 97.3(4) . 2_665 ?
C37 O8 Cd2 125.2(4) . 2_665 ?
C37 O8 Cd1 88.0(4) . 2_665 ?
Cd2 O8 Cd1 97.86(17) 2_665 2_665 ?
Cd2 O9 H1W 111(6) . . ?
Cd2 O9 H2W 106(5) . . ?
H1W O9 H2W 107(3) . . ?
C14 N1 N2 107.6(5) . . ?
C14 N1 Cd1 129.5(5) . . ?
N2 N1 Cd1 122.2(4) . . ?
C15 N2 N1 106.6(5) . . ?
C15 N2 Cd2 136.8(5) . . ?
N1 N2 Cd2 116.1(4) . . ?
C15 N3 C14 104.6(5) . . ?
C15 N3 C5 128.5(5) . . ?
C14 N3 C5 126.8(6) . . ?
C16 N4 N5 105.7(6) . . ?
C17 N5 N4 107.3(6) . . ?
C17 N5 Cd1 127.2(5) . 1_556 ?
N4 N5 Cd1 125.5(4) . 1_556 ?
C16 N6 C17 102.6(6) . . ?
C16 N6 C11 128.6(6) . . ?
C17 N6 C11 128.8(6) . . ?
C8 C1 C2 115.8(6) . . ?
C8 C1 H1A 108.3 . . ?
C2 C1 H1A 108.3 . . ?
C8 C1 H1B 108.3 . . ?
C2 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C3 C2 C7 117.4(6) . . ?
C3 C2 C1 119.7(6) . . ?
C7 C2 C1 122.8(6) . . ?
C2 C3 C4 120.9(6) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 118.9(6) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
C4 C5 C6 120.9(6) . . ?
C4 C5 N3 119.2(6) . . ?
C6 C5 N3 120.0(6) . . ?
C7 C6 C5 118.9(7) . . ?
C7 C6 H6A 120.5 . . ?
C5 C6 H6A 120.5 . . ?
C6 C7 C2 122.8(7) . . ?
C6 C7 H7A 118.6 . . ?
C2 C7 H7A 118.6 . . ?
C9 C8 C13 117.2(6) . . ?
C9 C8 C1 123.6(6) . . ?
C13 C8 C1 119.1(6) . . ?
C8 C9 C10 121.2(6) . . ?
C8 C9 H9A 119.4 . . ?
C10 C9 H9A 119.4 . . ?
C11 C10 C9 119.8(6) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C12 121.0(6) . . ?
C10 C11 N6 120.1(6) . . ?
C12 C11 N6 118.8(6) . . ?
C13 C12 C11 118.7(6) . . ?
C13 C12 H12A 120.7 . . ?
C11 C12 H12A 120.7 . . ?
C12 C13 C8 122.0(6) . . ?
C12 C13 H13A 119.0 . . ?
C8 C13 H13A 119.0 . . ?
N1 C14 N3 110.7(6) . . ?
N1 C14 H14A 124.7 . . ?
N3 C14 H14A 124.7 . . ?
N2 C15 N3 110.5(6) . . ?
N2 C15 H15A 124.7 . . ?
N3 C15 H15A 124.7 . . ?
N4 C16 N6 112.7(6) . . ?
N4 C16 H16A 123.7 . . ?
N6 C16 H16A 123.7 . . ?
N5 C17 N6 111.7(6) . . ?
N5 C17 H17A 124.2 . . ?
N6 C17 H17A 124.2 . . ?
C23 C18 C19 118.2(7) . . ?
C23 C18 C24 120.1(7) . . ?
C19 C18 C24 121.6(7) . . ?
C20 C19 C18 121.8(7) . . ?
C20 C19 H19A 119.1 . . ?
C18 C19 H19A 119.1 . . ?
C21 C20 C19 118.9(7) . . ?
C21 C20 C26 121.7(7) . . ?
C19 C20 C26 119.3(7) . . ?
C20 C21 C22 120.1(8) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C23 C22 C21 120.1(8) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C18 C23 C22 120.9(8) . . ?
C18 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C18 C24 C25 109.9(6) . . ?
C18 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
C18 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
O2 C25 O1 121.8(7) . . ?
O2 C25 C24 121.9(8) . . ?
O1 C25 C24 115.8(7) . . ?
O2 C25 Cd1 66.8(4) . . ?
O1 C25 Cd1 56.4(4) . . ?
C24 C25 Cd1 158.9(5) . . ?
C20 C26 C27 115.9(6) . . ?
C20 C26 H26A 108.3 . . ?
C27 C26 H26A 108.3 . . ?
C20 C26 H26B 108.3 . . ?
C27 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
O3 C27 O4 121.6(7) . . ?
O3 C27 C26 121.6(6) . . ?
O4 C27 C26 116.8(6) . . ?
C33 C28 C29 118.0(7) . . ?
C33 C28 C34 122.0(7) . . ?
C29 C28 C34 119.9(7) . . ?
C30 C29 C28 122.4(7) . . ?
C30 C29 H29A 118.8 . . ?
C28 C29 H29A 118.8 . . ?
C29 C30 C31 118.7(7) . . ?
C29 C30 C36 120.8(7) . . ?
C31 C30 C36 120.5(7) . . ?
C30 C31 C32 119.4(8) . . ?
C30 C31 H31A 120.3 . . ?
C32 C31 H31A 120.3 . . ?
C33 C32 C31 121.1(8) . . ?
C33 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C32 C33 C28 120.3(7) . . ?
C32 C33 H33A 119.8 . . ?
C28 C33 H33A 119.8 . . ?
C28 C34 C35 109.3(6) . . ?
C28 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
C28 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
O5 C35 O6 122.8(7) . . ?
O5 C35 C34 119.1(7) . . ?
O6 C35 C34 118.0(7) . . ?
O5 C35 Cd2 62.6(4) . . ?
O6 C35 Cd2 60.3(4) . . ?
C34 C35 Cd2 173.1(5) . . ?
C37 C36 C30 114.9(6) . . ?
C37 C36 H36A 108.5 . . ?
C30 C36 H36A 108.5 . . ?
C37 C36 H36B 108.5 . . ?
C30 C36 H36B 108.5 . . ?
H36A C36 H36B 107.5 . . ?
O7 C37 O8 121.3(6) . . ?
O7 C37 C36 121.7(6) . . ?
O8 C37 C36 117.0(6) . . ?

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
N5 Cd1 O1 C25 -76.2(5) 1_554 . . . ?
N1 Cd1 O1 C25 22.6(6) . . . . ?
O4 Cd1 O1 C25 106.7(5) 1_655 . . . ?
O7 Cd1 O1 C25 -164.0(5) 2_665 . . . ?
O2 Cd1 O1 C25 7.5(4) . . . . ?
O8 Cd1 O1 C25 -168.0(4) 2_665 . . . ?
O1 Cd1 O2 C25 -7.6(4) . . . . ?
N5 Cd1 O2 C25 86.6(5) 1_554 . . . ?
N1 Cd1 O2 C25 -177.7(5) . . . . ?
O4 Cd1 O2 C25 -101.8(5) 1_655 . . . ?
O7 Cd1 O2 C25 5.5(6) 2_665 . . . ?
O8 Cd1 O2 C25 160.6(6) 2_665 . . . ?
O9 Cd2 O5 C35 -86.8(4) . . . . ?
O3 Cd2 O5 C35 -175.5(4) 1_655 . . . ?
O8 Cd2 O5 C35 99.1(4) 2_665 . . . ?
O6 Cd2 O5 C35 -2.3(4) . . . . ?
N2 Cd2 O5 C35 20.3(6) . . . . ?
O4 Cd2 O5 C35 168.8(4) 1_655 . . . ?
O9 Cd2 O6 C35 102.0(5) . . . . ?
O3 Cd2 O6 C35 12.7(6) 1_655 . . . ?
O8 Cd2 O6 C35 -79.8(4) 2_665 . . . ?
N2 Cd2 O6 C35 -164.8(4) . . . . ?
O5 Cd2 O6 C35 2.3(4) . . . . ?
O4 Cd2 O6 C35 -149.1(7) 1_655 . . . ?
O1 Cd1 N1 C14 -33.0(8) . . . . ?
N5 Cd1 N1 C14 64.1(7) 1_554 . . . ?
O4 Cd1 N1 C14 -126.4(7) 1_655 . . . ?
O7 Cd1 N1 C14 156.3(6) 2_665 . . . ?
O2 Cd1 N1 C14 -20.8(7) . . . . ?
O8 Cd1 N1 C14 153.9(7) 2_665 . . . ?
C25 Cd1 N1 C14 -22.0(7) . . . . ?
O1 Cd1 N1 N2 136.6(5) . . . . ?
N5 Cd1 N1 N2 -126.2(5) 1_554 . . . ?
O4 Cd1 N1 N2 43.3(5) 1_655 . . . ?
O7 Cd1 N1 N2 -34.1(6) 2_665 . . . ?
O2 Cd1 N1 N2 148.8(5) . . . . ?
O8 Cd1 N1 N2 -36.4(5) 2_665 . . . ?
C25 Cd1 N1 N2 147.7(5) . . . . ?
C14 N1 N2 C15 -0.2(8) . . . . ?
Cd1 N1 N2 C15 -171.9(4) . . . . ?
C14 N1 N2 Cd2 173.1(5) . . . . ?
Cd1 N1 N2 Cd2 1.5(6) . . . . ?
O9 Cd2 N2 C15 36.7(7) . . . . ?
O3 Cd2 N2 C15 128.6(6) 1_655 . . . ?
O8 Cd2 N2 C15 -151.9(7) 2_665 . . . ?
O6 Cd2 N2 C15 -53.5(7) . . . . ?
O5 Cd2 N2 C15 -71.8(8) . . . . ?
O4 Cd2 N2 C15 130.1(7) 1_655 . . . ?
C35 Cd2 N2 C15 -61.4(7) . . . . ?
O9 Cd2 N2 N1 -134.0(4) . . . . ?
O3 Cd2 N2 N1 -42.1(5) 1_655 . . . ?
O8 Cd2 N2 N1 37.4(4) 2_665 . . . ?
O6 Cd2 N2 N1 135.8(5) . . . . ?
O5 Cd2 N2 N1 117.5(5) . . . . ?
O4 Cd2 N2 N1 -40.6(4) 1_655 . . . ?
C35 Cd2 N2 N1 127.9(4) . . . . ?
C16 N4 N5 C17 0.3(8) . . . . ?
C16 N4 N5 Cd1 177.7(5) . . . 1_556 ?
C8 C1 C2 C3 133.0(7) . . . . ?
C8 C1 C2 C7 -47.8(10) . . . . ?
C7 C2 C3 C4 -1.8(10) . . . . ?
C1 C2 C3 C4 177.5(7) . . . . ?
C2 C3 C4 C5 4.3(10) . . . . ?
C3 C4 C5 C6 -2.9(10) . . . . ?
C3 C4 C5 N3 176.2(6) . . . . ?
C15 N3 C5 C4 162.8(6) . . . . ?
C14 N3 C5 C4 -19.9(10) . . . . ?
C15 N3 C5 C6 -18.1(10) . . . . ?
C14 N3 C5 C6 159.2(7) . . . . ?
C4 C5 C6 C7 -0.9(11) . . . . ?
N3 C5 C6 C7 -179.9(7) . . . . ?
C5 C6 C7 C2 3.5(12) . . . . ?
C3 C2 C7 C6 -2.2(11) . . . . ?
C1 C2 C7 C6 178.6(7) . . . . ?
C2 C1 C8 C9 -28.8(10) . . . . ?
C2 C1 C8 C13 154.2(6) . . . . ?
C13 C8 C9 C10 2.3(10) . . . . ?
C1 C8 C9 C10 -174.8(7) . . . . ?
C8 C9 C10 C11 -2.3(11) . . . . ?
C9 C10 C11 C12 0.1(10) . . . . ?
C9 C10 C11 N6 -177.4(6) . . . . ?
C16 N6 C11 C10 -144.5(7) . . . . ?
C17 N6 C11 C10 35.0(10) . . . . ?
C16 N6 C11 C12 38.0(10) . . . . ?
C17 N6 C11 C12 -142.5(7) . . . . ?
C10 C11 C12 C13 2.0(9) . . . . ?
N6 C11 C12 C13 179.5(6) . . . . ?
C11 C12 C13 C8 -2.0(10) . . . . ?
C9 C8 C13 C12 -0.1(10) . . . . ?
C1 C8 C13 C12 177.1(6) . . . . ?
N2 N1 C14 N3 0.0(8) . . . . ?
Cd1 N1 C14 N3 170.8(4) . . . . ?
C15 N3 C14 N1 0.2(8) . . . . ?
C5 N3 C14 N1 -177.6(6) . . . . ?
N1 N2 C15 N3 0.4(7) . . . . ?
Cd2 N2 C15 N3 -170.9(5) . . . . ?
C14 N3 C15 N2 -0.4(8) . . . . ?
C5 N3 C15 N2 177.4(6) . . . . ?
N5 N4 C16 N6 -1.5(9) . . . . ?
C17 N6 C16 N4 2.0(9) . . . . ?
C11 N6 C16 N4 -178.4(7) . . . . ?
N4 N5 C17 N6 0.9(8) . . . . ?
Cd1 N5 C17 N6 -176.4(4) 1_556 . . . ?
C16 N6 C17 N5 -1.7(8) . . . . ?
C11 N6 C17 N5 178.6(6) . . . . ?
C23 C18 C19 C20 1.8(11) . . . . ?
C24 C18 C19 C20 178.5(7) . . . . ?
C18 C19 C20 C21 -0.3(11) . . . . ?
C18 C19 C20 C26 -177.5(7) . . . . ?
C19 C20 C21 C22 -0.9(12) . . . . ?
C26 C20 C21 C22 176.3(7) . . . . ?
C20 C21 C22 C23 0.5(13) . . . . ?
C19 C18 C23 C22 -2.2(11) . . . . ?
C24 C18 C23 C22 -179.0(7) . . . . ?
C21 C22 C23 C18 1.1(13) . . . . ?
C23 C18 C24 C25 73.2(9) . . . . ?
C19 C18 C24 C25 -103.5(8) . . . . ?
Cd1 O2 C25 O1 13.2(7) . . . . ?
Cd1 O2 C25 C24 -158.3(7) . . . . ?
Cd1 O1 C25 O2 -14.6(8) . . . . ?
Cd1 O1 C25 C24 157.3(5) . . . . ?
C18 C24 C25 O2 81.9(9) . . . . ?
C18 C24 C25 O1 -89.9(8) . . . . ?
C18 C24 C25 Cd1 -27.1(19) . . . . ?
O1 Cd1 C25 O2 166.6(8) . . . . ?
N5 Cd1 C25 O2 -90.9(5) 1_554 . . . ?
N1 Cd1 C25 O2 2.5(5) . . . . ?
O4 Cd1 C25 O2 86.1(5) 1_655 . . . ?
O7 Cd1 C25 O2 -176.1(4) 2_665 . . . ?
O8 Cd1 C25 O2 -161.0(6) 2_665 . . . ?
N5 Cd1 C25 O1 102.6(5) 1_554 . . . ?
N1 Cd1 C25 O1 -164.1(5) . . . . ?
O4 Cd1 C25 O1 -80.4(5) 1_655 . . . ?
O7 Cd1 C25 O1 17.3(5) 2_665 . . . ?
O2 Cd1 C25 O1 -166.6(8) . . . . ?
O8 Cd1 C25 O1 32.5(10) 2_665 . . . ?
O1 Cd1 C25 C24 -74.3(16) . . . . ?
N5 Cd1 C25 C24 28.3(16) 1_554 . . . ?
N1 Cd1 C25 C24 121.7(16) . . . . ?
O4 Cd1 C25 C24 -154.7(16) 1_655 . . . ?
O7 Cd1 C25 C24 -57.0(16) 2_665 . . . ?
O2 Cd1 C25 C24 119.2(18) . . . . ?
O8 Cd1 C25 C24 -42(2) 2_665 . . . ?
C21 C20 C26 C27 -78.4(10) . . . . ?
C19 C20 C26 C27 98.7(8) . . . . ?
Cd2 O3 C27 O4 -2.3(7) 1_455 . . . ?
Cd2 O3 C27 C26 175.5(6) 1_455 . . . ?
Cd1 O4 C27 O3 97.1(7) 1_455 . . . ?
Cd2 O4 C27 O3 2.0(7) 1_455 . . . ?
Cd1 O4 C27 C26 -80.7(7) 1_455 . . . ?
Cd2 O4 C27 C26 -175.8(6) 1_455 . . . ?
C20 C26 C27 O3 8.2(11) . . . . ?
C20 C26 C27 O4 -173.9(6) . . . . ?
C33 C28 C29 C30 0.1(10) . . . . ?
C34 C28 C29 C30 178.1(6) . . . . ?
C28 C29 C30 C31 0.5(10) . . . . ?
C28 C29 C30 C36 -179.3(6) . . . . ?
C29 C30 C31 C32 0.2(11) . . . . ?
C36 C30 C31 C32 -180.0(7) . . . . ?
C30 C31 C32 C33 -1.6(13) . . . . ?
C31 C32 C33 C28 2.2(13) . . . . ?
C29 C28 C33 C32 -1.4(11) . . . . ?
C34 C28 C33 C32 -179.5(7) . . . . ?
C33 C28 C34 C35 99.0(8) . . . . ?
C29 C28 C34 C35 -79.0(8) . . . . ?
Cd2 O5 C35 O6 4.3(7) . . . . ?
Cd2 O5 C35 C34 -172.4(6) . . . . ?
Cd2 O6 C35 O5 -4.3(8) . . . . ?
Cd2 O6 C35 C34 172.4(6) . . . . ?
C28 C34 C35 O5 100.7(8) . . . . ?
C28 C34 C35 O6 -76.1(8) . . . . ?
O9 Cd2 C35 O5 96.5(4) . . . . ?
O3 Cd2 C35 O5 4.8(5) 1_655 . . . ?
O8 Cd2 C35 O5 -81.2(4) 2_665 . . . ?
O6 Cd2 C35 O5 175.9(7) . . . . ?
N2 Cd2 C35 O5 -166.7(4) . . . . ?
O4 Cd2 C35 O5 -26.4(9) 1_655 . . . ?
O9 Cd2 C35 O6 -79.4(5) . . . . ?
O3 Cd2 C35 O6 -171.1(4) 1_655 . . . ?
O8 Cd2 C35 O6 102.9(4) 2_665 . . . ?
N2 Cd2 C35 O6 17.4(5) . . . . ?
O5 Cd2 C35 O6 -175.9(7) . . . . ?
O4 Cd2 C35 O6 157.7(5) 1_655 . . . ?
C29 C30 C36 C37 -85.1(9) . . . . ?
C31 C30 C36 C37 95.1(8) . . . . ?
Cd1 O7 C37 O8 -0.8(7) 2_665 . . . ?
Cd1 O7 C37 C36 179.8(6) 2_665 . . . ?
Cd2 O8 C37 O7 -97.5(7) 2_665 . . . ?
Cd1 O8 C37 O7 0.7(7) 2_665 . . . ?
Cd2 O8 C37 C36 82.0(7) 2_665 . . . ?
Cd1 O8 C37 C36 -179.8(6) 2_665 . . . ?
C30 C36 C37 O7 -20.6(11) . . . . ?
C30 C36 C37 O8 159.9(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H1W O11 0.87(2) 1.84(3) 2.701(10) 171(9) 2_666
O9 H2W O10 0.89(2) 1.84(3) 2.727(8) 171(8) .
O10 H3W N4 0.88(2) 2.17(6) 2.922(8) 142(8) 1_654

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.593
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.133
####################################################################### 
# 
# 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_zn-btpm-14bdc
_database_code_depnum_ccdc_archive 'CCDC 1420652'
_audit_update_record             
;
2015-08-25 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H18 N6 O4 Zn, C8 H6 O4'
_chemical_formula_sum            'C33 H24 N6 O8 Zn'
_chemical_formula_weight         697.95

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'
_symmetry_Int_Tables_number      2


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

_cell_length_a                   9.6296(15)
_cell_length_b                   12.8670(16)
_cell_length_c                   13.3979(17)
_cell_angle_alpha                71.781(13)
_cell_angle_beta                 75.362(15)
_cell_angle_gamma                74.395(15)
_cell_volume                     1492.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5269
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      25.3


_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7176
_exptl_absorpt_correction_T_max  0.8423
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14689
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         25.34
_reflns_number_total             5442
_reflns_number_gt                4138
_reflns_threshold_expression     >2sigma(I)


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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0635P)²+1.3906P] 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         5442
_refine_ls_number_parameters     440
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1515
_refine_ls_wR_factor_gt          0.1363
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.055
_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
Zn1 Zn 0.09906(6) 0.92134(4) 0.31656(4) 0.03259(18) Uani 1 1 d . . .
O1 O 0.0762(4) 0.7705(3) 0.3342(3) 0.0486(9) Uani 1 1 d . . .
O2 O -0.0372(4) 0.7932(3) 0.4937(3) 0.0478(9) Uani 1 1 d . . .
O3 O 0.2441(4) 0.9203(3) 0.3939(2) 0.0436(8) Uani 1 1 d . . .
O4 O 0.2442(4) 1.0988(3) 0.3091(3) 0.0458(8) Uani 1 1 d . . .
O5 O 0.4874(5) 0.2024(3) 0.1093(3) 0.0739(12) Uani 1 1 d . . .
O6 O 0.3096(5) 0.2964(3) 0.2071(3) 0.0672(11) Uani 1 1 d D . .
H1W H 0.311(7) 0.224(2) 0.246(4) 0.081 Uiso 1 1 d D . .
O7 O 0.0540(6) 0.7847(3) -0.0524(3) 0.0817(14) Uani 1 1 d . . .
O8 O 0.0684(4) 0.6968(3) 0.1175(3) 0.0531(9) Uani 1 1 d D . .
H2W H 0.090(6) 0.759(3) 0.121(4) 0.064 Uiso 1 1 d D . .
N1 N -0.0782(4) 1.0445(3) 0.3228(3) 0.0361(9) Uani 1 1 d . . .
N2 N -0.1878(5) 1.0474(3) 0.2717(3) 0.0453(10) Uani 1 1 d . . .
N3 N -0.2331(4) 1.2015(3) 0.3239(3) 0.0358(9) Uani 1 1 d . . .
N4 N -0.1738(4) 2.0429(3) -0.1550(3) 0.0349(9) Uani 1 1 d . . .
N5 N -0.1472(4) 2.0979(3) -0.0898(3) 0.0385(9) Uani 1 1 d . . .
N6 N -0.2512(4) 1.9586(3) 0.0106(3) 0.0364(9) Uani 1 1 d . . .
C1 C -0.4984(6) 1.6433(4) 0.3718(4) 0.0478(13) Uani 1 1 d . . .
H1A H -0.6034 1.6574 0.3752 0.057 Uiso 1 1 calc R . .
H1B H -0.4823 1.6505 0.4377 0.057 Uiso 1 1 calc R . .
C2 C -0.4301(5) 1.5250(4) 0.3617(4) 0.0387(11) Uani 1 1 d . . .
C3 C -0.5075(6) 1.4636(4) 0.3372(4) 0.0484(13) Uani 1 1 d . . .
H3A H -0.6039 1.4945 0.3278 0.058 Uiso 1 1 calc R . .
C4 C -0.4446(6) 1.3562(4) 0.3260(4) 0.0474(13) Uani 1 1 d . . .
H4A H -0.4986 1.3154 0.3101 0.057 Uiso 1 1 calc R . .
C5 C -0.3023(5) 1.3111(3) 0.3387(3) 0.0335(10) Uani 1 1 d . . .
C6 C -0.2233(5) 1.3706(4) 0.3641(4) 0.0427(12) Uani 1 1 d . . .
H6A H -0.1268 1.3397 0.3733 0.051 Uiso 1 1 calc R . .
C7 C -0.2884(6) 1.4770(4) 0.3760(4) 0.0441(12) Uani 1 1 d . . .
H7A H -0.2351 1.5168 0.3941 0.053 Uiso 1 1 calc R . .
C8 C -0.4341(5) 1.7290(4) 0.2788(4) 0.0396(11) Uani 1 1 d . . .
C9 C -0.4931(6) 1.7677(4) 0.1872(4) 0.0507(13) Uani 1 1 d . . .
H9A H -0.5734 1.7422 0.1845 0.061 Uiso 1 1 calc R . .
C10 C -0.4341(6) 1.8445(4) 0.0986(4) 0.0486(13) Uani 1 1 d . . .
H10A H -0.4753 1.8712 0.0373 0.058 Uiso 1 1 calc R . .
C11 C -0.3140(5) 1.8806(4) 0.1029(3) 0.0369(11) Uani 1 1 d . . .
C12 C -0.2549(6) 1.8438(4) 0.1937(4) 0.0414(12) Uani 1 1 d . . .
H12A H -0.1746 1.8692 0.1966 0.050 Uiso 1 1 calc R . .
C13 C -0.3157(6) 1.7689(4) 0.2804(4) 0.0442(12) Uani 1 1 d . . .
H13A H -0.2757 1.7442 0.3422 0.053 Uiso 1 1 calc R . .
C14 C -0.1083(5) 1.1364(3) 0.3539(3) 0.0354(10) Uani 1 1 d . . .
H14A H -0.0519 1.1537 0.3910 0.043 Uiso 1 1 calc R . .
C15 C -0.2786(6) 1.1420(4) 0.2742(4) 0.0460(12) Uani 1 1 d . . .
H15A H -0.3640 1.1662 0.2457 0.055 Uiso 1 1 calc R . .
C16 C -0.2345(5) 1.9609(4) -0.0934(4) 0.0399(11) Uani 1 1 d . . .
H16A H -0.2627 1.9106 -0.1173 0.048 Uiso 1 1 calc R . .
C17 C -0.1949(5) 2.0455(4) 0.0084(4) 0.0413(12) Uani 1 1 d . . .
H17A H -0.1909 2.0650 0.0687 0.050 Uiso 1 1 calc R . .
C18 C 0.0023(5) 0.6134(3) 0.4647(3) 0.0325(10) Uani 1 1 d . . .
C19 C -0.0699(5) 0.5689(4) 0.5672(4) 0.0396(11) Uani 1 1 d . . .
H19A H -0.1169 0.6150 0.6123 0.048 Uiso 1 1 calc R . .
C20 C 0.0716(5) 0.5438(4) 0.3982(3) 0.0360(11) Uani 1 1 d . . .
H20A H 0.1199 0.5733 0.3296 0.043 Uiso 1 1 calc R . .
C21 C 0.0116(5) 0.7350(4) 0.4301(4) 0.0373(11) Uani 1 1 d . . .
C22 C 0.3974(5) 1.0061(4) 0.4403(3) 0.0340(10) Uani 1 1 d . . .
C23 C 0.4063(5) 1.1013(4) 0.4639(4) 0.0413(11) Uani 1 1 d . . .
H23A H 0.3440 1.1692 0.4402 0.050 Uiso 1 1 calc R . .
C24 C 0.4909(5) 0.9055(4) 0.4768(4) 0.0415(12) Uani 1 1 d . . .
H24A H 0.4847 0.8416 0.4612 0.050 Uiso 1 1 calc R . .
C25 C 0.2880(5) 1.0117(4) 0.3756(4) 0.0370(11) Uani 1 1 d . . .
C26 C 0.4575(6) 0.4002(4) 0.0614(4) 0.0481(13) Uani 1 1 d . . .
C27 C 0.5748(6) 0.4007(5) -0.0213(5) 0.0588(15) Uani 1 1 d . . .
H27A H 0.6273 0.3335 -0.0362 0.071 Uiso 1 1 calc R . .
C28 C 0.3831(6) 0.5001(5) 0.0836(5) 0.0601(15) Uani 1 1 d . . .
H28A H 0.3043 0.5013 0.1404 0.072 Uiso 1 1 calc R . .
C29 C 0.4193(7) 0.2904(5) 0.1256(4) 0.0524(14) Uani 1 1 d . . .
C30 C 0.0225(6) 0.5971(4) 0.0123(4) 0.0475(13) Uani 1 1 d . . .
C31 C 0.0261(8) 0.5874(5) -0.0880(5) 0.075(2) Uani 1 1 d . . .
H31A H 0.0420 0.6468 -0.1476 0.090 Uiso 1 1 calc R . .
C32 C -0.0064(7) 0.5104(5) 0.1005(4) 0.0660(17) Uani 1 1 d . . .
H32A H -0.0127 0.5174 0.1687 0.079 Uiso 1 1 calc R . .
C33 C 0.0501(6) 0.7016(4) 0.0217(4) 0.0519(14) 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
Zn1 O3 1.934(3) . ?
Zn1 O1 1.947(3) . ?
Zn1 N1 1.997(4) . ?
Zn1 N4 2.045(3) 2_585 ?
O1 C21 1.275(6) . ?
O2 C21 1.231(5) . ?
O3 C25 1.287(5) . ?
O4 C25 1.241(5) . ?
O5 C29 1.202(6) . ?
O6 C29 1.318(7) . ?
O6 H1W 0.91(2) . ?
O7 C33 1.212(6) . ?
O8 C33 1.320(6) . ?
O8 H2W 0.89(2) . ?
N1 C14 1.311(5) . ?
N1 N2 1.382(5) . ?
N2 C15 1.298(6) . ?
N3 C14 1.341(6) . ?
N3 C15 1.367(6) . ?
N3 C5 1.440(5) . ?
N4 C16 1.295(5) . ?
N4 N5 1.387(5) . ?
N4 Zn1 2.045(3) 2_585 ?
N5 C17 1.306(6) . ?
N6 C16 1.352(5) . ?
N6 C17 1.357(5) . ?
N6 C11 1.440(5) . ?
C1 C8 1.506(6) . ?
C1 C2 1.521(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.372(7) . ?
C2 C3 1.376(7) . ?
C3 C4 1.390(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.368(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.374(6) . ?
C6 C7 1.385(6) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C13 1.377(7) . ?
C8 C9 1.377(7) . ?
C9 C10 1.391(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.377(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.369(6) . ?
C12 C13 1.372(6) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C20 1.384(6) . ?
C18 C19 1.391(6) . ?
C18 C21 1.507(6) . ?
C19 C20 1.381(6) 2_566 ?
C19 H19A 0.9300 . ?
C20 C19 1.381(6) 2_566 ?
C20 H20A 0.9300 . ?
C22 C23 1.387(6) . ?
C22 C24 1.387(6) . ?
C22 C25 1.498(6) . ?
C23 C24 1.387(6) 2_676 ?
C23 H23A 0.9300 . ?
C24 C23 1.387(6) 2_676 ?
C24 H24A 0.9300 . ?
C26 C27 1.368(7) . ?
C26 C28 1.375(7) . ?
C26 C29 1.493(7) . ?
C27 C28 1.389(8) 2_665 ?
C27 H27A 0.9300 . ?
C28 C27 1.389(8) 2_665 ?
C28 H28A 0.9300 . ?
C30 C31 1.378(7) . ?
C30 C32 1.377(7) . ?
C30 C33 1.486(7) . ?
C31 C32 1.388(7) 2_565 ?
C31 H31A 0.9300 . ?
C32 C31 1.388(7) 2_565 ?
C32 H32A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 111.34(14) . . ?
O3 Zn1 N1 114.84(14) . . ?
O1 Zn1 N1 119.66(15) . . ?
O3 Zn1 N4 112.15(14) . 2_585 ?
O1 Zn1 N4 96.57(14) . 2_585 ?
N1 Zn1 N4 99.81(15) . 2_585 ?
C21 O1 Zn1 107.8(3) . . ?
C25 O3 Zn1 118.0(3) . . ?
C29 O6 H1W 105(4) . . ?
C33 O8 H2W 114(4) . . ?
C14 N1 N2 108.7(4) . . ?
C14 N1 Zn1 133.1(3) . . ?
N2 N1 Zn1 117.4(3) . . ?
C15 N2 N1 105.3(4) . . ?
C14 N3 C15 104.8(4) . . ?
C14 N3 C5 127.6(4) . . ?
C15 N3 C5 127.5(4) . . ?
C16 N4 N5 107.5(3) . . ?
C16 N4 Zn1 129.0(3) . 2_585 ?
N5 N4 Zn1 123.0(3) . 2_585 ?
C17 N5 N4 106.4(3) . . ?
C16 N6 C17 104.7(4) . . ?
C16 N6 C11 127.6(4) . . ?
C17 N6 C11 127.8(4) . . ?
C8 C1 C2 111.6(4) . . ?
C8 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
C8 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C7 C2 C3 118.2(4) . . ?
C7 C2 C1 120.7(5) . . ?
C3 C2 C1 121.2(5) . . ?
C2 C3 C4 121.3(5) . . ?
C2 C3 H3A 119.3 . . ?
C4 C3 H3A 119.3 . . ?
C5 C4 C3 119.3(5) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 N3 120.3(4) . . ?
C6 C5 N3 119.4(4) . . ?
C5 C6 C7 119.6(5) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C2 C7 C6 121.3(5) . . ?
C2 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
C13 C8 C9 118.2(4) . . ?
C13 C8 C1 122.7(5) . . ?
C9 C8 C1 119.1(5) . . ?
C8 C9 C10 120.8(5) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 N6 120.0(4) . . ?
C10 C11 N6 119.2(4) . . ?
C13 C12 C11 119.0(5) . . ?
C13 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C12 C13 C8 122.1(5) . . ?
C12 C13 H13A 119.0 . . ?
C8 C13 H13A 119.0 . . ?
N1 C14 N3 109.6(4) . . ?
N1 C14 H14A 125.2 . . ?
N3 C14 H14A 125.2 . . ?
N2 C15 N3 111.6(4) . . ?
N2 C15 H15A 124.2 . . ?
N3 C15 H15A 124.2 . . ?
N4 C16 N6 110.7(4) . . ?
N4 C16 H16A 124.6 . . ?
N6 C16 H16A 124.6 . . ?
N5 C17 N6 110.7(4) . . ?
N5 C17 H17A 124.6 . . ?
N6 C17 H17A 124.6 . . ?
C20 C18 C19 119.4(4) . . ?
C20 C18 C21 120.9(4) . . ?
C19 C18 C21 119.6(4) . . ?
C20 C19 C18 120.0(4) 2_566 . ?
C20 C19 H19A 120.0 2_566 . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C18 120.6(4) 2_566 . ?
C19 C20 H20A 119.7 2_566 . ?
C18 C20 H20A 119.7 . . ?
O2 C21 O1 123.6(4) . . ?
O2 C21 C18 120.3(4) . . ?
O1 C21 C18 116.0(4) . . ?
C23 C22 C24 119.4(4) . . ?
C23 C22 C25 120.4(4) . . ?
C24 C22 C25 120.3(4) . . ?
C24 C23 C22 119.4(5) 2_676 . ?
C24 C23 H23A 120.3 2_676 . ?
C22 C23 H23A 120.3 . . ?
C23 C24 C22 121.2(4) 2_676 . ?
C23 C24 H24A 119.4 2_676 . ?
C22 C24 H24A 119.4 . . ?
O4 C25 O3 123.0(4) . . ?
O4 C25 C22 121.7(4) . . ?
O3 C25 C22 115.3(4) . . ?
C27 C26 C28 118.6(5) . . ?
C27 C26 C29 118.3(5) . . ?
C28 C26 C29 123.0(5) . . ?
C26 C27 C28 121.2(5) . 2_665 ?
C26 C27 H27A 119.4 . . ?
C28 C27 H27A 119.4 2_665 . ?
C26 C28 C27 120.2(5) . 2_665 ?
C26 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 2_665 . ?
O5 C29 O6 121.8(5) . . ?
O5 C29 C26 123.4(6) . . ?
O6 C29 C26 114.6(5) . . ?
C31 C30 C32 119.4(5) . . ?
C31 C30 C33 118.6(5) . . ?
C32 C30 C33 121.9(5) . . ?
C30 C31 C32 120.5(5) . 2_565 ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 2_565 . ?
C30 C32 C31 120.1(5) . 2_565 ?
C30 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 2_565 . ?
O7 C33 O8 122.8(5) . . ?
O7 C33 C30 122.7(5) . . ?
O8 C33 C30 114.5(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
O3 Zn1 O1 C21 71.1(3) . . . . ?
N1 Zn1 O1 C21 -66.8(3) . . . . ?
N4 Zn1 O1 C21 -172.0(3) 2_585 . . . ?
O1 Zn1 O3 C25 168.8(3) . . . . ?
N1 Zn1 O3 C25 -51.2(4) . . . . ?
N4 Zn1 O3 C25 61.9(4) 2_585 . . . ?
O3 Zn1 N1 C14 13.0(5) . . . . ?
O1 Zn1 N1 C14 149.4(4) . . . . ?
N4 Zn1 N1 C14 -107.1(4) 2_585 . . . ?
O3 Zn1 N1 N2 -178.0(3) . . . . ?
O1 Zn1 N1 N2 -41.5(3) . . . . ?
N4 Zn1 N1 N2 61.9(3) 2_585 . . . ?
C14 N1 N2 C15 0.4(5) . . . . ?
Zn1 N1 N2 C15 -171.2(3) . . . . ?
C16 N4 N5 C17 -0.4(5) . . . . ?
Zn1 N4 N5 C17 -172.6(3) 2_585 . . . ?
C8 C1 C2 C7 71.6(6) . . . . ?
C8 C1 C2 C3 -107.8(5) . . . . ?
C7 C2 C3 C4 -0.6(7) . . . . ?
C1 C2 C3 C4 178.8(4) . . . . ?
C2 C3 C4 C5 -0.6(8) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C3 C4 C5 N3 -177.9(4) . . . . ?
C14 N3 C5 C4 -165.1(4) . . . . ?
C15 N3 C5 C4 16.5(7) . . . . ?
C14 N3 C5 C6 15.8(6) . . . . ?
C15 N3 C5 C6 -162.6(5) . . . . ?
C4 C5 C6 C7 -0.5(7) . . . . ?
N3 C5 C6 C7 178.6(4) . . . . ?
C3 C2 C7 C6 1.3(7) . . . . ?
C1 C2 C7 C6 -178.1(4) . . . . ?
C5 C6 C7 C2 -0.8(7) . . . . ?
C2 C1 C8 C13 -92.1(6) . . . . ?
C2 C1 C8 C9 86.3(6) . . . . ?
C13 C8 C9 C10 0.3(7) . . . . ?
C1 C8 C9 C10 -178.2(5) . . . . ?
C8 C9 C10 C11 0.9(8) . . . . ?
C9 C10 C11 C12 -1.5(8) . . . . ?
C9 C10 C11 N6 178.9(4) . . . . ?
C16 N6 C11 C12 142.0(5) . . . . ?
C17 N6 C11 C12 -37.6(7) . . . . ?
C16 N6 C11 C10 -38.4(7) . . . . ?
C17 N6 C11 C10 142.0(5) . . . . ?
C10 C11 C12 C13 0.9(7) . . . . ?
N6 C11 C12 C13 -179.5(4) . . . . ?
C11 C12 C13 C8 0.3(7) . . . . ?
C9 C8 C13 C12 -0.9(7) . . . . ?
C1 C8 C13 C12 177.5(4) . . . . ?
N2 N1 C14 N3 -1.0(5) . . . . ?
Zn1 N1 C14 N3 168.7(3) . . . . ?
C15 N3 C14 N1 1.2(5) . . . . ?
C5 N3 C14 N1 -177.5(4) . . . . ?
N1 N2 C15 N3 0.4(5) . . . . ?
C14 N3 C15 N2 -1.0(5) . . . . ?
C5 N3 C15 N2 177.8(4) . . . . ?
N5 N4 C16 N6 0.5(5) . . . . ?
Zn1 N4 C16 N6 172.1(3) 2_585 . . . ?
C17 N6 C16 N4 -0.4(5) . . . . ?
C11 N6 C16 N4 179.9(4) . . . . ?
N4 N5 C17 N6 0.1(5) . . . . ?
C16 N6 C17 N5 0.2(5) . . . . ?
C11 N6 C17 N5 179.8(4) . . . . ?
C20 C18 C19 C20 0.1(8) . . . 2_566 ?
C21 C18 C19 C20 -176.2(4) . . . 2_566 ?
C19 C18 C20 C19 -0.1(8) . . . 2_566 ?
C21 C18 C20 C19 176.2(4) . . . 2_566 ?
Zn1 O1 C21 O2 6.0(6) . . . . ?
Zn1 O1 C21 C18 -171.7(3) . . . . ?
C20 C18 C21 O2 -172.4(4) . . . . ?
C19 C18 C21 O2 3.9(7) . . . . ?
C20 C18 C21 O1 5.4(6) . . . . ?
C19 C18 C21 O1 -178.3(4) . . . . ?
C24 C22 C23 C24 0.3(7) . . . 2_676 ?
C25 C22 C23 C24 -179.5(4) . . . 2_676 ?
C23 C22 C24 C23 -0.3(7) . . . 2_676 ?
C25 C22 C24 C23 179.5(4) . . . 2_676 ?
Zn1 O3 C25 O4 -1.8(6) . . . . ?
Zn1 O3 C25 C22 178.4(3) . . . . ?
C23 C22 C25 O4 28.0(6) . . . . ?
C24 C22 C25 O4 -151.8(5) . . . . ?
C23 C22 C25 O3 -152.2(4) . . . . ?
C24 C22 C25 O3 28.0(6) . . . . ?
C28 C26 C27 C28 -1.3(9) . . . 2_665 ?
C29 C26 C27 C28 -179.4(5) . . . 2_665 ?
C27 C26 C28 C27 1.3(9) . . . 2_665 ?
C29 C26 C28 C27 179.3(5) . . . 2_665 ?
C27 C26 C29 O5 1.0(8) . . . . ?
C28 C26 C29 O5 -177.0(6) . . . . ?
C27 C26 C29 O6 176.8(5) . . . . ?
C28 C26 C29 O6 -1.2(8) . . . . ?
C32 C30 C31 C32 -2.4(11) . . . 2_565 ?
C33 C30 C31 C32 177.6(6) . . . 2_565 ?
C31 C30 C32 C31 2.4(11) . . . 2_565 ?
C33 C30 C32 C31 -177.6(6) . . . 2_565 ?
C31 C30 C33 O7 11.3(9) . . . . ?
C32 C30 C33 O7 -168.8(6) . . . . ?
C31 C30 C33 O8 -169.4(6) . . . . ?
C32 C30 C33 O8 10.6(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O6 H1W O4 0.91(2) 1.78(3) 2.643(5) 158(6) 1_545
O8 H2W N5 0.89(2) 1.96(2) 2.831(5) 166(5) 2_585

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.074
####################################################################### 
# 
# 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_zn-btpm-adc
_database_code_depnum_ccdc_archive 'CCDC 1420653'
_audit_update_record             
;
2015-08-25 deposited with the CCDC.
2015-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H34 N6 O7 Zn'
_chemical_formula_weight         643.99

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'
_symmetry_Int_Tables_number      2



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

_cell_length_a                   9.135(3)
_cell_length_b                   10.723(4)
_cell_length_c                   16.636(6)
_cell_angle_alpha                94.855(6)
_cell_angle_beta                 102.944(6)
_cell_angle_gamma                107.147(4)
_cell_volume                     1497.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5420
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      27.5


_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6215
_exptl_absorpt_correction_T_max  0.9175
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13032
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         26.60
_reflns_number_total             6144
_reflns_number_gt                4346
_reflns_threshold_expression     >2sigma(I)


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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0570P)²+2.2800P] 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         6144
_refine_ls_number_parameters     428
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0771
_refine_ls_wR_factor_ref         0.1657
_refine_ls_wR_factor_gt          0.1453
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.013
_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
Zn1 Zn 0.26536(7) 0.32523(6) 0.22841(3) 0.04180(19) Uani 1 1 d . . .
O1 O 0.2329(4) 0.5144(4) 0.3127(2) 0.0657(11) Uani 1 1 d . . .
O2 O 0.0753(4) 0.3853(4) 0.1976(2) 0.0497(9) Uani 1 1 d . . .
O3 O -0.4796(4) 0.3844(4) 0.2774(3) 0.0703(12) Uani 1 1 d . . .
O4 O -0.5735(4) 0.4740(4) 0.1750(3) 0.0754(12) Uani 1 1 d . . .
O5 O -0.0502(6) 0.3168(4) 0.0254(2) 0.0767(13) Uani 1 1 d D . .
H1W H -0.017(7) 0.351(6) 0.0797(14) 0.092 Uiso 1 1 d D . .
H2W H -0.121(6) 0.357(6) 0.006(3) 0.092 Uiso 1 1 d D . .
O6 O 0.2450(6) 0.5324(5) 0.0347(3) 0.0881(14) Uani 1 1 d D . .
H3W H 0.163(5) 0.459(5) 0.027(4) 0.106 Uiso 1 1 d D . .
H4W H 0.315(6) 0.526(6) 0.080(3) 0.110 Uiso 1 1 d D . .
O7 O 0.7104(13) 0.3992(13) 0.4403(9) 0.062(4) Uani 0.30 1 d P . .
O8 O 0.5696(18) 0.5035(12) 0.5371(7) 0.076(5) Uani 0.30 1 d P . .
O9 O 0.715(2) 0.450(2) 0.5083(10) 0.070(7) Uani 0.20 1 d P . .
O10 O 1.003(2) 0.3838(16) 0.4614(9) 0.046(4) Uani 0.20 1 d P . .
N1 N 0.2284(5) 0.2217(4) 0.3235(2) 0.0439(10) Uani 1 1 d . . .
N2 N 0.0790(5) 0.1657(5) 0.3338(3) 0.0582(12) Uani 1 1 d . . .
N3 N 0.2562(5) 0.1351(4) 0.4371(2) 0.0432(10) Uani 1 1 d . . .
N4 N 0.2335(5) 0.1859(4) 1.1264(2) 0.0446(10) Uani 1 1 d . . .
N5 N 0.1494(5) 0.0513(4) 1.1171(2) 0.0457(10) Uani 1 1 d . . .
N6 N 0.2679(5) 0.0867(4) 1.0153(2) 0.0400(9) Uani 1 1 d . . .
C1 C 0.5189(7) -0.0266(6) 0.7411(3) 0.0544(14) Uani 1 1 d . . .
H1A H 0.4972 -0.1215 0.7308 0.065 Uiso 1 1 calc R . .
H1B H 0.6332 0.0151 0.7577 0.065 Uiso 1 1 calc R . .
C2 C 0.4507(6) 0.0176(5) 0.6604(3) 0.0446(12) Uani 1 1 d . . .
C3 C 0.3327(7) -0.0737(6) 0.5977(3) 0.0545(14) Uani 1 1 d . . .
H3A H 0.2940 -0.1611 0.6053 0.065 Uiso 1 1 calc R . .
C4 C 0.2722(7) -0.0351(5) 0.5238(3) 0.0539(13) Uani 1 1 d . . .
H4A H 0.1952 -0.0973 0.4810 0.065 Uiso 1 1 calc R . .
C5 C 0.3247(6) 0.0941(5) 0.5130(3) 0.0420(11) Uani 1 1 d . . .
C6 C 0.4421(6) 0.1860(5) 0.5744(3) 0.0510(13) Uani 1 1 d . . .
H6A H 0.4792 0.2735 0.5667 0.061 Uiso 1 1 calc R . .
C7 C 0.5052(6) 0.1467(6) 0.6481(3) 0.0512(13) Uani 1 1 d . . .
H7A H 0.5853 0.2085 0.6898 0.061 Uiso 1 1 calc R . .
C8 C 0.4508(6) 0.0076(5) 0.8124(3) 0.0416(11) Uani 1 1 d . . .
C9 C 0.3022(6) -0.0695(5) 0.8167(3) 0.0486(12) Uani 1 1 d . . .
H9A H 0.2436 -0.1414 0.7748 0.058 Uiso 1 1 calc R . .
C10 C 0.2390(6) -0.0422(5) 0.8814(3) 0.0482(12) Uani 1 1 d . . .
H10A H 0.1379 -0.0936 0.8824 0.058 Uiso 1 1 calc R . .
C11 C 0.3279(6) 0.0623(5) 0.9447(3) 0.0382(11) Uani 1 1 d . . .
C12 C 0.4750(6) 0.1417(5) 0.9418(3) 0.0437(11) Uani 1 1 d . . .
H12A H 0.5339 0.2129 0.9841 0.052 Uiso 1 1 calc R . .
C13 C 0.5346(6) 0.1143(5) 0.8749(3) 0.0444(12) Uani 1 1 d . . .
H13A H 0.6329 0.1691 0.8723 0.053 Uiso 1 1 calc R . .
C14 C 0.0994(6) 0.1142(6) 0.4017(3) 0.0589(15) Uani 1 1 d . . .
H14A H 0.0174 0.0687 0.4234 0.071 Uiso 1 1 calc R . .
C15 C 0.3309(6) 0.2034(5) 0.3857(3) 0.0447(12) Uani 1 1 d . . .
H15A H 0.4404 0.2334 0.3935 0.054 Uiso 1 1 calc R . .
C16 C 0.3018(6) 0.2025(5) 1.0646(3) 0.0460(12) Uani 1 1 d . . .
H16A H 0.3648 0.2833 1.0562 0.055 Uiso 1 1 calc R . .
C17 C 0.1715(6) -0.0047(5) 1.0499(3) 0.0433(11) Uani 1 1 d . . .
H17A H 0.1277 -0.0945 1.0284 0.052 Uiso 1 1 calc R . .
C18 C -0.0031(5) 0.5640(5) 0.2517(3) 0.0387(11) Uani 1 1 d . . .
C19 C -0.1745(5) 0.4715(5) 0.2400(3) 0.0395(11) Uani 1 1 d . . .
H19A H -0.1797 0.4245 0.2871 0.047 Uiso 1 1 calc R . .
H19B H -0.2056 0.4069 0.1897 0.047 Uiso 1 1 calc R . .
C20 C 0.0418(6) 0.6660(6) 0.3307(3) 0.0540(13) Uani 1 1 d . . .
H20A H 0.1501 0.7237 0.3398 0.065 Uiso 1 1 calc R . .
H20B H 0.0356 0.6212 0.3787 0.065 Uiso 1 1 calc R . .
C21 C -0.2894(6) 0.5534(5) 0.2332(3) 0.0448(12) Uani 1 1 d . . .
C22 C -0.2374(6) 0.6570(6) 0.3122(3) 0.0570(14) Uani 1 1 d . . .
H22A H -0.3099 0.7079 0.3085 0.068 Uiso 1 1 calc R . .
H22B H -0.2407 0.6131 0.3607 0.068 Uiso 1 1 calc R . .
C23 C -0.0709(7) 0.7485(6) 0.3218(4) 0.0603(15) Uani 1 1 d . . .
H23A H -0.0396 0.8144 0.3724 0.072 Uiso 1 1 calc R . .
C24 C 0.0019(6) 0.6365(5) 0.1757(3) 0.0525(13) Uani 1 1 d . . .
H24A H 0.1090 0.6948 0.1820 0.063 Uiso 1 1 calc R . .
H24B H -0.0278 0.5725 0.1252 0.063 Uiso 1 1 calc R . .
C25 C -0.1125(7) 0.7173(6) 0.1684(4) 0.0581(15) Uani 1 1 d . . .
H25A H -0.1088 0.7626 0.1198 0.070 Uiso 1 1 calc R . .
C26 C -0.0640(8) 0.8187(6) 0.2466(5) 0.080(2) Uani 1 1 d . . .
H26A H -0.1348 0.8711 0.2419 0.096 Uiso 1 1 calc R . .
H26B H 0.0430 0.8777 0.2535 0.096 Uiso 1 1 calc R . .
C27 C -0.2800(6) 0.6253(6) 0.1577(3) 0.0568(14) Uani 1 1 d . . .
H27A H -0.3113 0.5610 0.1072 0.068 Uiso 1 1 calc R . .
H27B H -0.3529 0.6760 0.1520 0.068 Uiso 1 1 calc R . .
C28 C 0.1097(6) 0.4834(5) 0.2551(3) 0.0425(11) Uani 1 1 d . . .
C29 C -0.4559(6) 0.4639(6) 0.2283(3) 0.0544(14) 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
Zn1 O2 2.002(3) . ?
Zn1 N1 2.040(4) . ?
Zn1 N4 2.071(4) 1_554 ?
Zn1 O3 2.164(4) 1_655 ?
Zn1 O4 2.223(5) 1_655 ?
O1 C28 1.240(6) . ?
O2 C28 1.273(6) . ?
O3 C29 1.235(7) . ?
O3 Zn1 2.164(4) 1_455 ?
O4 C29 1.268(6) . ?
O4 Zn1 2.223(5) 1_455 ?
O5 H1W 0.893(19) . ?
O5 H2W 0.899(19) . ?
O6 H3W 0.89(2) . ?
O6 H4W 0.89(2) . ?
O7 O9 1.20(2) . ?
O8 O8 1.54(2) 2_666 ?
O8 O9 1.74(3) . ?
N1 C15 1.303(6) . ?
N1 N2 1.376(5) . ?
N2 C14 1.298(6) . ?
N3 C15 1.343(6) . ?
N3 C14 1.364(6) . ?
N3 C5 1.443(6) . ?
N4 C16 1.316(6) . ?
N4 N5 1.398(6) . ?
N4 Zn1 2.071(4) 1_556 ?
N5 C17 1.309(6) . ?
N6 C16 1.340(6) . ?
N6 C17 1.371(6) . ?
N6 C11 1.439(5) . ?
C1 C8 1.523(6) . ?
C1 C2 1.524(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.376(7) . ?
C2 C3 1.381(7) . ?
C3 C4 1.380(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.367(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.371(7) . ?
C6 C7 1.389(7) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C13 1.380(7) . ?
C8 C9 1.386(7) . ?
C9 C10 1.380(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.379(7) . ?
C10 H10A 0.9300 . ?
C11 C12 1.377(7) . ?
C12 C13 1.389(6) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C28 1.523(6) . ?
C18 C20 1.531(7) . ?
C18 C24 1.541(6) . ?
C18 C19 1.545(6) . ?
C19 C21 1.546(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C23 1.534(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C29 1.521(7) . ?
C21 C22 1.532(7) . ?
C21 C27 1.534(7) . ?
C22 C23 1.512(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C26 1.517(8) . ?
C23 H23A 0.9800 . ?
C24 C25 1.534(7) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.513(8) . ?
C25 C27 1.518(8) . ?
C25 H25A 0.9800 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?


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
O2 Zn1 N1 104.19(14) . . ?
O2 Zn1 N4 103.44(15) . 1_554 ?
N1 Zn1 N4 105.85(16) . 1_554 ?
O2 Zn1 O3 146.26(17) . 1_655 ?
N1 Zn1 O3 91.94(15) . 1_655 ?
N4 Zn1 O3 100.21(16) 1_554 1_655 ?
O2 Zn1 O4 97.71(14) . 1_655 ?
N1 Zn1 O4 149.73(16) . 1_655 ?
N4 Zn1 O4 88.77(16) 1_554 1_655 ?
O3 Zn1 O4 58.95(15) 1_655 1_655 ?
C28 O2 Zn1 101.8(3) . . ?
C29 O3 Zn1 92.7(3) . 1_455 ?
C29 O4 Zn1 89.1(4) . 1_455 ?
H1W O5 H2W 102(3) . . ?
H3W O6 H4W 104(3) . . ?
O8 O8 O9 113.7(14) 2_666 . ?
O7 O9 O8 127.0(13) . . ?
C15 N1 N2 108.2(4) . . ?
C15 N1 Zn1 129.7(3) . . ?
N2 N1 Zn1 122.0(3) . . ?
C14 N2 N1 105.8(4) . . ?
C15 N3 C14 104.2(4) . . ?
C15 N3 C5 128.4(4) . . ?
C14 N3 C5 127.4(4) . . ?
C16 N4 N5 107.4(4) . . ?
C16 N4 Zn1 127.4(4) . 1_556 ?
N5 N4 Zn1 124.8(3) . 1_556 ?
C17 N5 N4 106.0(4) . . ?
C16 N6 C17 105.1(4) . . ?
C16 N6 C11 127.5(4) . . ?
C17 N6 C11 127.4(4) . . ?
C8 C1 C2 112.9(4) . . ?
C8 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
C8 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C7 C2 C3 119.0(5) . . ?
C7 C2 C1 121.4(5) . . ?
C3 C2 C1 119.6(5) . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C5 C4 C3 120.4(5) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 N3 120.2(5) . . ?
C6 C5 N3 119.4(5) . . ?
C5 C6 C7 119.2(5) . . ?
C5 C6 H6A 120.4 . . ?
C7 C6 H6A 120.4 . . ?
C2 C7 C6 120.9(5) . . ?
C2 C7 H7A 119.6 . . ?
C6 C7 H7A 119.6 . . ?
C13 C8 C9 117.9(4) . . ?
C13 C8 C1 121.6(5) . . ?
C9 C8 C1 120.5(5) . . ?
C10 C9 C8 121.7(5) . . ?
C10 C9 H9A 119.1 . . ?
C8 C9 H9A 119.1 . . ?
C11 C10 C9 119.1(5) . . ?
C11 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 N6 119.6(4) . . ?
C10 C11 N6 119.7(4) . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
C8 C13 C12 121.4(5) . . ?
C8 C13 H13A 119.3 . . ?
C12 C13 H13A 119.3 . . ?
N2 C14 N3 111.5(4) . . ?
N2 C14 H14A 124.3 . . ?
N3 C14 H14A 124.3 . . ?
N1 C15 N3 110.4(4) . . ?
N1 C15 H15A 124.8 . . ?
N3 C15 H15A 124.8 . . ?
N4 C16 N6 110.7(5) . . ?
N4 C16 H16A 124.7 . . ?
N6 C16 H16A 124.7 . . ?
N5 C17 N6 110.9(5) . . ?
N5 C17 H17A 124.5 . . ?
N6 C17 H17A 124.5 . . ?
C28 C18 C20 112.5(4) . . ?
C28 C18 C24 108.0(4) . . ?
C20 C18 C24 109.0(4) . . ?
C28 C18 C19 110.1(4) . . ?
C20 C18 C19 108.5(4) . . ?
C24 C18 C19 108.6(4) . . ?
C18 C19 C21 109.9(4) . . ?
C18 C19 H19A 109.7 . . ?
C21 C19 H19A 109.7 . . ?
C18 C19 H19B 109.7 . . ?
C21 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C18 C20 C23 110.1(4) . . ?
C18 C20 H20A 109.6 . . ?
C23 C20 H20A 109.6 . . ?
C18 C20 H20B 109.6 . . ?
C23 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
C29 C21 C22 107.3(4) . . ?
C29 C21 C27 113.2(4) . . ?
C22 C21 C27 108.5(4) . . ?
C29 C21 C19 109.9(4) . . ?
C22 C21 C19 109.3(4) . . ?
C27 C21 C19 108.5(4) . . ?
C23 C22 C21 110.2(4) . . ?
C23 C22 H22A 109.6 . . ?
C21 C22 H22A 109.6 . . ?
C23 C22 H22B 109.6 . . ?
C21 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C26 110.3(5) . . ?
C22 C23 C20 108.4(5) . . ?
C26 C23 C20 110.5(5) . . ?
C22 C23 H23A 109.2 . . ?
C26 C23 H23A 109.2 . . ?
C20 C23 H23A 109.2 . . ?
C25 C24 C18 110.1(4) . . ?
C25 C24 H24A 109.6 . . ?
C18 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C18 C24 H24B 109.6 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 C27 109.7(5) . . ?
C26 C25 C24 109.5(5) . . ?
C27 C25 C24 109.4(4) . . ?
C26 C25 H25A 109.4 . . ?
C27 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C25 C26 C23 109.4(5) . . ?
C25 C26 H26A 109.8 . . ?
C23 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C23 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C25 C27 C21 110.5(4) . . ?
C25 C27 H27A 109.6 . . ?
C21 C27 H27A 109.6 . . ?
C25 C27 H27B 109.6 . . ?
C21 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
O1 C28 O2 121.3(4) . . ?
O1 C28 C18 120.0(5) . . ?
O2 C28 C18 118.7(4) . . ?
O3 C29 O4 119.2(5) . . ?
O3 C29 C21 121.1(5) . . ?
O4 C29 C21 119.7(5) . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Zn1 O2 C28 78.6(3) . . . . ?
N4 Zn1 O2 C28 -170.9(3) 1_554 . . . ?
O3 Zn1 O2 C28 -37.6(4) 1_655 . . . ?
O4 Zn1 O2 C28 -80.3(3) 1_655 . . . ?
C29 Zn1 O2 C28 -64.4(3) 1_655 . . . ?
O8 O8 O9 O7 -7(3) 2_666 . . . ?
O2 Zn1 N1 C15 -151.3(4) . . . . ?
N4 Zn1 N1 C15 99.9(5) 1_554 . . . ?
O3 Zn1 N1 C15 -1.3(5) 1_655 . . . ?
O4 Zn1 N1 C15 -16.3(6) 1_655 . . . ?
C29 Zn1 N1 C15 -6.8(5) 1_655 . . . ?
C28 Zn1 N1 C15 -122.9(4) . . . . ?
O2 Zn1 N1 N2 23.4(4) . . . . ?
N4 Zn1 N1 N2 -85.4(4) 1_554 . . . ?
O3 Zn1 N1 N2 173.4(4) 1_655 . . . ?
O4 Zn1 N1 N2 158.4(4) 1_655 . . . ?
C29 Zn1 N1 N2 167.8(4) 1_655 . . . ?
C28 Zn1 N1 N2 51.8(4) . . . . ?
C15 N1 N2 C14 -1.1(6) . . . . ?
Zn1 N1 N2 C14 -176.8(4) . . . . ?
C16 N4 N5 C17 -0.4(5) . . . . ?
Zn1 N4 N5 C17 -173.1(3) 1_556 . . . ?
C8 C1 C2 C7 79.9(6) . . . . ?
C8 C1 C2 C3 -100.6(6) . . . . ?
C7 C2 C3 C4 0.6(8) . . . . ?
C1 C2 C3 C4 -178.8(5) . . . . ?
C2 C3 C4 C5 -2.1(8) . . . . ?
C3 C4 C5 C6 2.3(8) . . . . ?
C3 C4 C5 N3 -177.3(5) . . . . ?
C15 N3 C5 C4 -128.2(6) . . . . ?
C14 N3 C5 C4 52.7(7) . . . . ?
C15 N3 C5 C6 52.2(7) . . . . ?
C14 N3 C5 C6 -126.9(6) . . . . ?
C4 C5 C6 C7 -1.1(8) . . . . ?
N3 C5 C6 C7 178.5(4) . . . . ?
C3 C2 C7 C6 0.6(8) . . . . ?
C1 C2 C7 C6 -180.0(4) . . . . ?
C5 C6 C7 C2 -0.4(8) . . . . ?
C2 C1 C8 C13 -101.7(6) . . . . ?
C2 C1 C8 C9 79.0(6) . . . . ?
C13 C8 C9 C10 -0.6(7) . . . . ?
C1 C8 C9 C10 178.8(4) . . . . ?
C8 C9 C10 C11 -1.8(7) . . . . ?
C9 C10 C11 C12 2.5(7) . . . . ?
C9 C10 C11 N6 -176.0(4) . . . . ?
C16 N6 C11 C12 28.3(6) . . . . ?
C17 N6 C11 C12 -147.4(5) . . . . ?
C16 N6 C11 C10 -153.2(5) . . . . ?
C17 N6 C11 C10 31.2(7) . . . . ?
C10 C11 C12 C13 -1.0(7) . . . . ?
N6 C11 C12 C13 177.5(4) . . . . ?
C9 C8 C13 C12 2.2(7) . . . . ?
C1 C8 C13 C12 -177.1(4) . . . . ?
C11 C12 C13 C8 -1.4(7) . . . . ?
N1 N2 C14 N3 0.7(6) . . . . ?
C15 N3 C14 N2 -0.1(6) . . . . ?
C5 N3 C14 N2 179.2(5) . . . . ?
N2 N1 C15 N3 1.1(6) . . . . ?
Zn1 N1 C15 N3 176.3(3) . . . . ?
C14 N3 C15 N1 -0.6(6) . . . . ?
C5 N3 C15 N1 -179.9(5) . . . . ?
N5 N4 C16 N6 -0.2(5) . . . . ?
Zn1 N4 C16 N6 172.3(3) 1_556 . . . ?
C17 N6 C16 N4 0.7(5) . . . . ?
C11 N6 C16 N4 -175.8(4) . . . . ?
N4 N5 C17 N6 0.8(5) . . . . ?
C16 N6 C17 N5 -0.9(5) . . . . ?
C11 N6 C17 N5 175.5(4) . . . . ?
C28 C18 C19 C21 -177.9(4) . . . . ?
C20 C18 C19 C21 58.5(5) . . . . ?
C24 C18 C19 C21 -59.8(5) . . . . ?
C28 C18 C20 C23 177.3(4) . . . . ?
C24 C18 C20 C23 57.4(5) . . . . ?
C19 C18 C20 C23 -60.6(5) . . . . ?
C18 C19 C21 C29 -175.7(4) . . . . ?
C18 C19 C21 C22 -58.2(5) . . . . ?
C18 C19 C21 C27 60.0(5) . . . . ?
C29 C21 C22 C23 179.1(5) . . . . ?
C27 C21 C22 C23 -58.2(5) . . . . ?
C19 C21 C22 C23 60.0(6) . . . . ?
C21 C22 C23 C26 59.7(6) . . . . ?
C21 C22 C23 C20 -61.4(6) . . . . ?
C18 C20 C23 C22 62.1(6) . . . . ?
C18 C20 C23 C26 -58.8(6) . . . . ?
C28 C18 C24 C25 178.9(4) . . . . ?
C20 C18 C24 C25 -58.5(5) . . . . ?
C19 C18 C24 C25 59.5(5) . . . . ?
C18 C24 C25 C26 60.4(6) . . . . ?
C18 C24 C25 C27 -59.9(6) . . . . ?
C27 C25 C26 C23 59.6(6) . . . . ?
C24 C25 C26 C23 -60.5(6) . . . . ?
C22 C23 C26 C25 -59.9(6) . . . . ?
C20 C23 C26 C25 60.0(6) . . . . ?
C26 C25 C27 C21 -59.8(6) . . . . ?
C24 C25 C27 C21 60.3(6) . . . . ?
C29 C21 C27 C25 177.5(4) . . . . ?
C22 C21 C27 C25 58.5(5) . . . . ?
C19 C21 C27 C25 -60.2(6) . . . . ?
Zn1 O2 C28 O1 -2.9(5) . . . . ?
Zn1 O2 C28 C18 176.5(3) . . . . ?
C20 C18 C28 O1 -8.5(6) . . . . ?
C24 C18 C28 O1 111.9(5) . . . . ?
C19 C18 C28 O1 -129.7(5) . . . . ?
C20 C18 C28 O2 172.1(4) . . . . ?
C24 C18 C28 O2 -67.5(5) . . . . ?
C19 C18 C28 O2 50.9(5) . . . . ?
C20 C18 C28 Zn1 -175.3(13) . . . . ?
C24 C18 C28 Zn1 -54.9(16) . . . . ?
C19 C18 C28 Zn1 63.5(16) . . . . ?
O2 Zn1 C28 O1 177.4(5) . . . . ?
N1 Zn1 C28 O1 70.6(3) . . . . ?
N4 Zn1 C28 O1 -170.7(3) 1_554 . . . ?
O3 Zn1 C28 O1 -25.9(3) 1_655 . . . ?
O4 Zn1 C28 O1 -80.5(3) 1_655 . . . ?
C29 Zn1 C28 O1 -54.7(3) 1_655 . . . ?
N1 Zn1 C28 O2 -106.7(3) . . . . ?
N4 Zn1 C28 O2 11.9(4) 1_554 . . . ?
O3 Zn1 C28 O2 156.7(3) 1_655 . . . ?
O4 Zn1 C28 O2 102.2(3) 1_655 . . . ?
C29 Zn1 C28 O2 127.9(3) 1_655 . . . ?
O2 Zn1 C28 C18 -14.6(14) . . . . ?
N1 Zn1 C28 C18 -121.4(15) . . . . ?
N4 Zn1 C28 C18 -2.7(16) 1_554 . . . ?
O3 Zn1 C28 C18 142.1(15) 1_655 . . . ?
O4 Zn1 C28 C18 87.6(15) 1_655 . . . ?
C29 Zn1 C28 C18 113.3(15) 1_655 . . . ?
Zn1 O3 C29 O4 -2.0(5) 1_455 . . . ?
Zn1 O3 C29 C21 175.5(4) 1_455 . . . ?
Zn1 O4 C29 O3 2.0(5) 1_455 . . . ?
Zn1 O4 C29 C21 -175.6(4) 1_455 . . . ?
C22 C21 C29 O3 -71.3(6) . . . . ?
C27 C21 C29 O3 169.0(5) . . . . ?
C19 C21 C29 O3 47.5(6) . . . . ?
C22 C21 C29 O4 106.2(5) . . . . ?
C27 C21 C29 O4 -13.5(7) . . . . ?
C19 C21 C29 O4 -135.0(5) . . . . ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H1W O2 0.893(19) 1.91(2) 2.783(5) 165(5) .
O5 H2W O6 0.899(19) 1.93(2) 2.820(6) 171(6) 2_565
O6 H3W O5 0.89(2) 2.08(3) 2.953(7) 166(7) .
O6 H4W O4 0.89(2) 1.90(3) 2.779(6) 167(6) 1_655

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        26.60
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.067


###======
