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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1473980'
_audit_update_record             
;
2016-06-28 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H30 Cd N6 O7'
_chemical_formula_sum            'C38 H30 Cd N6 O7'
_chemical_formula_weight         795.08

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

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

_cell_length_a                   8.8216(18)
_cell_length_b                   10.705(2)
_cell_length_c                   36.624(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3458.5(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3178
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      18.95

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_F_000             1616
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.692
_shelx_estimated_absorpt_T_min   0.846
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31271
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.204
_diffrn_reflns_theta_max         28.345
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8599
_reflns_number_gt                5642
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.774
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2005)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2003)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2003)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0256P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1853 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.03(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8599
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.02422(5) 0.42748(3) 0.52518(2) 0.04211(13) Uani 1 1 d . . . . .
C1 C 0.8930(9) 0.4694(5) 0.45734(19) 0.0467(17) Uani 1 1 d . . . . .
C2 C 0.8096(8) 0.4812(5) 0.42186(18) 0.0448(16) Uani 1 1 d . . . . .
C3 C 0.8282(9) 0.5869(7) 0.4008(2) 0.067(2) Uani 1 1 d . . . . .
H3 H 0.8915 0.6506 0.4089 0.080 Uiso 1 1 calc R U . . .
C4 C 0.7550(13) 0.5986(8) 0.3685(2) 0.091(3) Uani 1 1 d . . . . .
H4 H 0.7696 0.6708 0.3548 0.109 Uiso 1 1 calc R U . . .
C5 C 0.6624(11) 0.5101(11) 0.3555(2) 0.084(3) Uani 1 1 d . . . . .
C6 C 0.6394(9) 0.4015(9) 0.3764(2) 0.082(3) Uani 1 1 d . . . . .
H6 H 0.5750 0.3388 0.3681 0.098 Uiso 1 1 calc R U . . .
C7 C 0.7139(9) 0.3891(6) 0.4094(2) 0.064(2) Uani 1 1 d . . . . .
H7 H 0.6991 0.3176 0.4234 0.077 Uiso 1 1 calc R U . . .
C8 C 0.4541(11) 0.5074(8) 0.2736(2) 0.074(2) Uani 1 1 d . . . . .
C9 C 0.4925(11) 0.6057(7) 0.2510(2) 0.082(2) Uani 1 1 d . . . . .
H9 H 0.5649 0.6634 0.2585 0.098 Uiso 1 1 calc R U . . .
C10 C 0.4238(9) 0.6189(7) 0.2170(2) 0.072(2) Uani 1 1 d . . . . .
H10 H 0.4470 0.6869 0.2023 0.086 Uiso 1 1 calc R U . . .
C11 C 0.3214(9) 0.5308(6) 0.20549(18) 0.0513(18) Uani 1 1 d . . . . .
C12 C 0.2819(9) 0.4343(7) 0.2281(2) 0.070(2) Uani 1 1 d . . . . .
H12 H 0.2103 0.3757 0.2207 0.084 Uiso 1 1 calc R U . . .
C13 C 0.3492(10) 0.4249(9) 0.2616(2) 0.083(2) Uani 1 1 d . . . . .
H13 H 0.3216 0.3591 0.2767 0.100 Uiso 1 1 calc R U . . .
C14 C 0.1642(9) 0.4581(6) 0.15611(19) 0.064(2) Uani 1 1 d . . . . .
H14A H 0.0679 0.4594 0.1689 0.077 Uiso 1 1 calc R U . . .
H14B H 0.2079 0.3754 0.1587 0.077 Uiso 1 1 calc R U . . .
C15 C 0.1406(8) 0.4874(5) 0.11682(19) 0.0477(17) Uani 1 1 d . . . . .
C16 C -0.0024(9) 0.4889(5) 0.10127(19) 0.0579(18) Uani 1 1 d . . . . .
H16 H -0.0869 0.4672 0.1151 0.070 Uiso 1 1 calc R U . . .
C17 C -0.0182(10) 0.5226(6) 0.0652(2) 0.0660(19) Uani 1 1 d . . . . .
H17 H -0.1137 0.5251 0.0545 0.079 Uiso 1 1 calc R U . . .
C18 C 0.1094(8) 0.5528(6) 0.04517(18) 0.0537(17) Uani 1 1 d . . . . .
H18 H 0.0980 0.5767 0.0209 0.064 Uiso 1 1 calc R U . . .
C19 C 0.2623(9) 0.5169(6) 0.09433(19) 0.0524(17) Uani 1 1 d . . . . .
H19 H 0.3593 0.5142 0.1043 0.063 Uiso 1 1 calc R U . . .
C20 C 1.0559(8) 0.7291(5) 0.51713(17) 0.0524(19) Uani 1 1 d . . . . .
H20 H 1.1154 0.7042 0.4975 0.063 Uiso 1 1 calc R U . . .
C21 C 1.0401(8) 0.8556(5) 0.52427(19) 0.0617(19) Uani 1 1 d . . . . .
H21 H 1.0884 0.9144 0.5096 0.074 Uiso 1 1 calc R U . . .
C22 C 0.9526(9) 0.8929(5) 0.55312(17) 0.056(2) Uani 1 1 d . . . . .
H22 H 0.9382 0.9774 0.5580 0.067 Uiso 1 1 calc R U . . .
C23 C 0.8863(8) 0.8032(5) 0.57473(18) 0.0459(17) Uani 1 1 d . . . . .
C24 C 0.9092(8) 0.6787(5) 0.56562(18) 0.0482(18) Uani 1 1 d . . . . .
H24 H 0.8655 0.6178 0.5804 0.058 Uiso 1 1 calc R U . . .
C25 C 0.7905(10) 0.8387(6) 0.6069(2) 0.061(2) Uani 1 1 d . . . . .
H25A H 0.8201 0.9206 0.6158 0.073 Uiso 1 1 calc R U . . .
H25B H 0.6847 0.8423 0.5998 0.073 Uiso 1 1 calc R U . . .
C26 C 0.7307(9) 0.7633(6) 0.66666(19) 0.057(2) Uani 1 1 d . . . . .
C27 C 0.7618(10) 0.6778(6) 0.6940(2) 0.067(2) Uani 1 1 d . . . . .
H27 H 0.8341 0.6158 0.6903 0.080 Uiso 1 1 calc R U . . .
C28 C 0.6852(9) 0.6851(6) 0.7267(2) 0.065(2) Uani 1 1 d . . . . .
H28 H 0.7053 0.6274 0.7450 0.078 Uiso 1 1 calc R U . . .
C29 C 0.5779(8) 0.7781(6) 0.7324(2) 0.0570(19) Uani 1 1 d . . . . .
C30 C 0.5508(10) 0.8615(7) 0.7052(2) 0.078(3) Uani 1 1 d . . . . .
H30 H 0.4795 0.9242 0.7089 0.093 Uiso 1 1 calc R U . . .
C31 C 0.6261(11) 0.8558(7) 0.6723(2) 0.080(3) Uani 1 1 d . . . . .
H31 H 0.6062 0.9142 0.6541 0.096 Uiso 1 1 calc R U . . .
C32 C 0.4248(8) 0.7471(6) 0.82178(18) 0.0500(18) Uani 1 1 d . . . . .
C33 C 0.4539(8) 0.6729(5) 0.85158(18) 0.0509(17) Uani 1 1 d . . . . .
H33 H 0.5333 0.6157 0.8509 0.061 Uiso 1 1 calc R U . . .
C34 C 0.3657(8) 0.6828(5) 0.88264(19) 0.0514(18) Uani 1 1 d . . . . .
H34 H 0.3853 0.6314 0.9026 0.062 Uiso 1 1 calc R U . . .
C35 C 0.2484(8) 0.7688(5) 0.88435(17) 0.0410(15) Uani 1 1 d . . . . .
C36 C 0.2201(9) 0.8435(6) 0.85396(19) 0.0548(19) Uani 1 1 d . . . . .
H36 H 0.1420 0.9018 0.8547 0.066 Uiso 1 1 calc R U . . .
C37 C 0.3067(9) 0.8318(6) 0.82281(19) 0.058(2) Uani 1 1 d . . . . .
H37 H 0.2857 0.8810 0.8025 0.070 Uiso 1 1 calc R U . . .
C38 C 0.1576(7) 0.7846(5) 0.91854(17) 0.0410(15) Uani 1 1 d . . . . .
N1 N 0.603(3) 0.5487(13) 0.3192(8) 0.072(5) Uani 0.76(6) 1 d . . P A 1
N2 N 0.509(3) 0.4719(17) 0.3105(7) 0.069(5) Uani 0.76(6) 1 d . . P A 1
N1A N 0.558(6) 0.455(3) 0.3249(17) 0.045(12) Uani 0.24(6) 1 d . . P A 2
N2A N 0.559(5) 0.547(3) 0.3025(17) 0.035(13) Uani 0.24(6) 1 d . . P A 2
N3 N 0.2477(6) 0.5486(4) 0.05938(14) 0.0482(13) Uani 1 1 d . . . . .
N4 N 0.9891(7) 0.6423(4) 0.53739(13) 0.0489(14) Uani 1 1 d . . . . .
N5 N 0.4888(8) 0.7967(5) 0.76499(16) 0.0662(17) Uani 1 1 d . . . . .
N6 N 0.5199(8) 0.7255(4) 0.79004(16) 0.0589(15) Uani 1 1 d . . . . .
O1 O 0.8264(5) 0.4139(4) 0.48372(11) 0.0547(12) Uani 1 1 d . . . . .
O2 O 1.0236(6) 0.5131(4) 0.46053(11) 0.0557(12) Uani 1 1 d . . . . .
O3 O 0.2628(6) 0.5483(4) 0.17115(12) 0.0622(13) Uani 1 1 d . . . . .
O4 O 0.8105(6) 0.7480(4) 0.63502(13) 0.0634(14) Uani 1 1 d . . . . .
O5 O 0.0900(5) 0.8879(3) 0.92211(12) 0.0531(12) Uani 1 1 d . . . . .
O6 O 0.1571(6) 0.7007(4) 0.94213(13) 0.0575(13) Uani 1 1 d . . . . .
O1W O 1.1339(6) 0.2670(4) 0.49580(13) 0.0669(15) Uani 1 1 d . . . . .
H1WA H 1.1956 0.2292 0.5098 0.080 Uiso 1 1 d R U . . .
H1WB H 1.1884 0.2802 0.4771 0.080 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O5 2.218(4) 3_646 ?
Cd1 O1W 2.246(4) . ?
Cd1 O1 2.318(4) . ?
Cd1 N4 2.363(4) . ?
Cd1 N3 2.384(6) 2_665 ?
Cd1 O2 2.539(4) . ?
C1 O2 1.249(8) . ?
C1 O1 1.278(7) . ?
C1 C2 1.499(9) . ?
C2 C7 1.375(9) . ?
C2 C3 1.379(9) . ?
C3 C4 1.354(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.338(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.405(12) . ?
C5 N1 1.49(3) . ?
C5 N1A 1.57(6) . ?
C6 C7 1.384(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.353(11) . ?
C8 C9 1.382(11) . ?
C8 N2A 1.47(6) . ?
C8 N2 1.48(3) . ?
C9 C10 1.390(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.369(9) . ?
C11 O3 1.372(7) . ?
C12 C13 1.367(10) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O3 1.411(7) . ?
C14 C15 1.488(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.384(9) . ?
C15 C19 1.389(9) . ?
C16 C17 1.375(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(9) . ?
C17 H17 0.9300 . ?
C18 N3 1.327(8) . ?
C18 H18 0.9300 . ?
C19 N3 1.331(8) . ?
C19 H19 0.9300 . ?
C20 N4 1.328(7) . ?
C20 C21 1.386(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.368(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(7) . ?
C23 C25 1.500(9) . ?
C24 N4 1.310(7) . ?
C24 H24 0.9300 . ?
C25 O4 1.425(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 O4 1.365(8) . ?
C26 C31 1.369(10) . ?
C26 C27 1.384(9) . ?
C27 C28 1.377(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.359(9) . ?
C29 N5 1.444(9) . ?
C30 C31 1.378(10) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.374(9) . ?
C32 C37 1.382(9) . ?
C32 N6 1.452(8) . ?
C33 C34 1.382(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.387(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.393(8) . ?
C35 C38 1.496(8) . ?
C36 C37 1.379(9) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 O6 1.246(7) . ?
C38 O5 1.263(7) . ?
N1 N2 1.21(4) . ?
N1A N2A 1.28(9) . ?
N3 Cd1 2.384(6) 2_664 ?
N5 N6 1.224(7) . ?
O5 Cd1 2.218(4) 3_656 ?
O1W H1WA 0.8501 . ?
O1W H1WB 0.8497 . ?

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 O1W 117.80(16) 3_646 . ?
O5 Cd1 O1 102.48(17) 3_646 . ?
O1W Cd1 O1 87.85(17) . . ?
O5 Cd1 N4 87.80(16) 3_646 . ?
O1W Cd1 N4 153.06(18) . . ?
O1 Cd1 N4 94.94(17) . . ?
O5 Cd1 N3 86.95(18) 3_646 2_665 ?
O1W Cd1 N3 88.31(18) . 2_665 ?
O1 Cd1 N3 170.55(17) . 2_665 ?
N4 Cd1 N3 84.65(18) . 2_665 ?
O5 Cd1 O2 151.59(16) 3_646 . ?
O1W Cd1 O2 80.22(15) . . ?
O1 Cd1 O2 53.85(15) . . ?
N4 Cd1 O2 79.93(14) . . ?
N3 Cd1 O2 116.93(17) 2_665 . ?
O2 C1 O1 121.9(6) . . ?
O2 C1 C2 120.2(6) . . ?
O1 C1 C2 118.0(6) . . ?
C7 C2 C3 118.4(7) . . ?
C7 C2 C1 121.9(6) . . ?
C3 C2 C1 119.7(6) . . ?
C4 C3 C2 120.5(8) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 122.3(8) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C4 C5 C6 118.8(8) . . ?
C4 C5 N1 109.6(11) . . ?
C6 C5 N1 131.6(12) . . ?
C4 C5 N1A 151.6(17) . . ?
C6 C5 N1A 89.6(17) . . ?
C7 C6 C5 119.0(8) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C2 C7 C6 120.8(7) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C13 C8 C9 118.0(8) . . ?
C13 C8 N2A 148.6(18) . . ?
C9 C8 N2A 93.4(18) . . ?
C13 C8 N2 110.5(9) . . ?
C9 C8 N2 131.4(10) . . ?
C8 C9 C10 120.4(8) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 119.5(7) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 O3 124.1(6) . . ?
C12 C11 C10 120.0(7) . . ?
O3 C11 C10 115.9(6) . . ?
C13 C12 C11 119.1(8) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C8 C13 C12 122.8(9) . . ?
C8 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
O3 C14 C15 108.6(5) . . ?
O3 C14 H14A 110.0 . . ?
C15 C14 H14A 110.0 . . ?
O3 C14 H14B 110.0 . . ?
C15 C14 H14B 110.0 . . ?
H14A C14 H14B 108.3 . . ?
C16 C15 C19 117.2(6) . . ?
C16 C15 C14 121.9(7) . . ?
C19 C15 C14 120.9(7) . . ?
C17 C16 C15 119.4(7) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 119.2(7) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N3 C18 C17 122.1(6) . . ?
N3 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
N3 C19 C15 123.6(7) . . ?
N3 C19 H19 118.2 . . ?
C15 C19 H19 118.2 . . ?
N4 C20 C21 122.3(6) . . ?
N4 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C22 C21 C20 119.2(6) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C21 C22 C23 118.7(5) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C22 C23 C24 118.0(6) . . ?
C22 C23 C25 121.0(5) . . ?
C24 C23 C25 120.9(6) . . ?
N4 C24 C23 123.6(6) . . ?
N4 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
O4 C25 C23 109.0(5) . . ?
O4 C25 H25A 109.9 . . ?
C23 C25 H25A 109.9 . . ?
O4 C25 H25B 109.9 . . ?
C23 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
O4 C26 C31 124.2(6) . . ?
O4 C26 C27 115.6(6) . . ?
C31 C26 C27 120.2(7) . . ?
C28 C27 C26 119.6(7) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.4(7) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C30 C29 C28 118.7(7) . . ?
C30 C29 N5 114.8(6) . . ?
C28 C29 N5 126.5(7) . . ?
C29 C30 C31 121.8(7) . . ?
C29 C30 H30 119.1 . . ?
C31 C30 H30 119.1 . . ?
C26 C31 C30 119.3(7) . . ?
C26 C31 H31 120.4 . . ?
C30 C31 H31 120.4 . . ?
C33 C32 C37 119.9(6) . . ?
C33 C32 N6 115.8(6) . . ?
C37 C32 N6 124.2(6) . . ?
C32 C33 C34 120.2(6) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C35 120.6(6) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C34 C35 C36 118.6(6) . . ?
C34 C35 C38 120.8(6) . . ?
C36 C35 C38 120.6(6) . . ?
C37 C36 C35 120.7(6) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C36 C37 C32 120.0(6) . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
O6 C38 O5 123.9(6) . . ?
O6 C38 C35 120.1(5) . . ?
O5 C38 C35 116.0(5) . . ?
N2 N1 C5 107(2) . . ?
N1 N2 C8 107(3) . . ?
N2A N1A C5 100(4) . . ?
N1A N2A C8 104(4) . . ?
C18 N3 C19 118.4(6) . . ?
C18 N3 Cd1 124.5(4) . 2_664 ?
C19 N3 Cd1 116.8(5) . 2_664 ?
C24 N4 C20 118.1(5) . . ?
C24 N4 Cd1 120.6(4) . . ?
C20 N4 Cd1 121.2(4) . . ?
N6 N5 C29 114.3(6) . . ?
N5 N6 C32 111.8(6) . . ?
C1 O1 Cd1 96.9(4) . . ?
C1 O2 Cd1 87.4(4) . . ?
C11 O3 C14 119.8(5) . . ?
C26 O4 C25 117.8(5) . . ?
C38 O5 Cd1 118.1(4) . 3_656 ?
Cd1 O1W H1WA 110.5 . . ?
Cd1 O1W H1WB 120.2 . . ?
H1WA O1W H1WB 101.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 C2 C7 144.8(6) . . . . ?
O1 C1 C2 C7 -35.2(9) . . . . ?
O2 C1 C2 C3 -35.2(9) . . . . ?
O1 C1 C2 C3 144.8(6) . . . . ?
C7 C2 C3 C4 -0.7(11) . . . . ?
C1 C2 C3 C4 179.3(8) . . . . ?
C2 C3 C4 C5 0.1(14) . . . . ?
C3 C4 C5 C6 0.5(14) . . . . ?
C3 C4 C5 N1 -178.5(9) . . . . ?
C3 C4 C5 N1A -175(3) . . . . ?
C4 C5 C6 C7 -0.5(13) . . . . ?
N1 C5 C6 C7 178.2(10) . . . . ?
N1A C5 C6 C7 177.3(15) . . . . ?
C3 C2 C7 C6 0.8(11) . . . . ?
C1 C2 C7 C6 -179.3(7) . . . . ?
C5 C6 C7 C2 -0.2(12) . . . . ?
C13 C8 C9 C10 0.5(13) . . . . ?
N2A C8 C9 C10 -179.7(14) . . . . ?
N2 C8 C9 C10 -179.9(11) . . . . ?
C8 C9 C10 C11 -2.5(12) . . . . ?
C9 C10 C11 C12 3.2(12) . . . . ?
C9 C10 C11 O3 -177.7(7) . . . . ?
O3 C11 C12 C13 179.0(7) . . . . ?
C10 C11 C12 C13 -2.0(12) . . . . ?
C9 C8 C13 C12 0.8(13) . . . . ?
N2A C8 C13 C12 -179(2) . . . . ?
N2 C8 C13 C12 -178.9(10) . . . . ?
C11 C12 C13 C8 -0.1(13) . . . . ?
O3 C14 C15 C16 -132.7(6) . . . . ?
O3 C14 C15 C19 46.1(8) . . . . ?
C19 C15 C16 C17 -2.0(9) . . . . ?
C14 C15 C16 C17 176.8(6) . . . . ?
C15 C16 C17 C18 0.9(9) . . . . ?
C16 C17 C18 N3 1.0(10) . . . . ?
C16 C15 C19 N3 1.6(9) . . . . ?
C14 C15 C19 N3 -177.3(6) . . . . ?
N4 C20 C21 C22 -0.1(10) . . . . ?
C20 C21 C22 C23 1.8(10) . . . . ?
C21 C22 C23 C24 -1.4(10) . . . . ?
C21 C22 C23 C25 179.4(7) . . . . ?
C22 C23 C24 N4 -0.7(11) . . . . ?
C25 C23 C24 N4 178.5(7) . . . . ?
C22 C23 C25 O4 -145.9(7) . . . . ?
C24 C23 C25 O4 34.9(10) . . . . ?
O4 C26 C27 C28 -179.1(7) . . . . ?
C31 C26 C27 C28 1.1(12) . . . . ?
C26 C27 C28 C29 -0.4(12) . . . . ?
C27 C28 C29 C30 -0.2(12) . . . . ?
C27 C28 C29 N5 179.7(7) . . . . ?
C28 C29 C30 C31 0.3(13) . . . . ?
N5 C29 C30 C31 -179.6(8) . . . . ?
O4 C26 C31 C30 179.2(8) . . . . ?
C27 C26 C31 C30 -1.0(13) . . . . ?
C29 C30 C31 C26 0.3(14) . . . . ?
C37 C32 C33 C34 -0.1(10) . . . . ?
N6 C32 C33 C34 -177.5(6) . . . . ?
C32 C33 C34 C35 -0.9(10) . . . . ?
C33 C34 C35 C36 0.9(10) . . . . ?
C33 C34 C35 C38 -176.8(6) . . . . ?
C34 C35 C36 C37 0.2(10) . . . . ?
C38 C35 C36 C37 177.9(6) . . . . ?
C35 C36 C37 C32 -1.2(11) . . . . ?
C33 C32 C37 C36 1.2(10) . . . . ?
N6 C32 C37 C36 178.3(6) . . . . ?
C34 C35 C38 O6 -19.5(9) . . . . ?
C36 C35 C38 O6 162.9(6) . . . . ?
C34 C35 C38 O5 157.6(6) . . . . ?
C36 C35 C38 O5 -20.1(9) . . . . ?
C4 C5 N1 N2 -173.2(12) . . . . ?
C6 C5 N1 N2 8.0(18) . . . . ?
N1A C5 N1 N2 9(2) . . . . ?
C5 N1 N2 C8 -177.6(10) . . . . ?
C13 C8 N2 N1 179.2(12) . . . . ?
C9 C8 N2 N1 0(2) . . . . ?
N2A C8 N2 N1 -1(2) . . . . ?
C4 C5 N1A N2A -6(5) . . . . ?
C6 C5 N1A N2A 178(2) . . . . ?
N1 C5 N1A N2A -1(2) . . . . ?
C5 N1A N2A C8 -176(2) . . . . ?
C13 C8 N2A N1A 9(4) . . . . ?
C9 C8 N2A N1A -171(2) . . . . ?
N2 C8 N2A N1A 9(2) . . . . ?
C17 C18 N3 C19 -1.5(9) . . . . ?
C17 C18 N3 Cd1 171.6(5) . . . 2_664 ?
C15 C19 N3 C18 0.2(9) . . . . ?
C15 C19 N3 Cd1 -173.4(5) . . . 2_664 ?
C23 C24 N4 C20 2.4(10) . . . . ?
C23 C24 N4 Cd1 178.8(5) . . . . ?
C21 C20 N4 C24 -1.9(10) . . . . ?
C21 C20 N4 Cd1 -178.4(5) . . . . ?
C30 C29 N5 N6 -176.1(7) . . . . ?
C28 C29 N5 N6 3.9(10) . . . . ?
C29 N5 N6 C32 -178.9(5) . . . . ?
C33 C32 N6 N5 -178.7(6) . . . . ?
C37 C32 N6 N5 4.1(9) . . . . ?
O2 C1 O1 Cd1 -2.1(6) . . . . ?
C2 C1 O1 Cd1 177.9(4) . . . . ?
O1 C1 O2 Cd1 1.9(6) . . . . ?
C2 C1 O2 Cd1 -178.1(5) . . . . ?
C12 C11 O3 C14 -5.1(10) . . . . ?
C10 C11 O3 C14 175.9(6) . . . . ?
C15 C14 O3 C11 -169.7(6) . . . . ?
C31 C26 O4 C25 4.1(11) . . . . ?
C27 C26 O4 C25 -175.7(7) . . . . ?
C23 C25 O4 C26 -179.3(6) . . . . ?
O6 C38 O5 Cd1 4.1(8) . . . 3_656 ?
C35 C38 O5 Cd1 -172.9(4) . . . 3_656 ?

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
C20 H20 O2 0.93 2.58 3.119(7) 117.1 .
O1W H1WA O1 0.85 1.93 2.682(6) 146.4 4_556
O1W H1WB O6 0.85 1.88 2.717(7) 167.9 2_664
C19 H19 O5 0.93 2.48 3.124(9) 126.1 4_566
C22 H22 O6 0.93 2.53 3.438(7) 164.1 3_656
C24 H24 O5 0.93 2.49 3.145(7) 127.2 3_646

_refine_diff_density_max         0.500
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-2

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

data_3
_database_code_depnum_ccdc_archive 'CCDC 1473981'
_audit_update_record             
;
2016-06-28 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_3                   
;
PROBLEM: Check Calcd Residual Density  1.06A From     Cd1       3.57 eA-3
RESPONSE: It is ascribed to the large residual peak (Q1, 3.88) around the Cd1 atom. The distance between residual peak (Q1, 3.88) and Cd1 atom is rather short (1.06 Angstroms). This alter is due to the polarization of Cd1.
;
_vrf_PLAT094_3                   
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.73 Report
RESPONSE: It is ascribed to the large residual peak (Q1, 3.88) around the Cd1 atom. The distance between residual peak (Q1, 3.88) and Cd1 atom is rather short (1.06 Angstroms). This alter is due to the polarization of Cd1.
;
# Added during the CSD deposition process: Tuesday 28 June 2016 09:37 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H56 Cd2 N12 O12'
_chemical_formula_sum            'C76 H56 Cd2 N12 O12'
_chemical_formula_weight         1554.12

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'
Cd Cd -0.8075 1.2024 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   46.985(9)
_cell_length_b                   7.8054(16)
_cell_length_c                   44.66(2)
_cell_angle_alpha                90
_cell_angle_beta                 128.230(17)
_cell_angle_gamma                90
_cell_volume                     12866(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4681
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      26.60

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             6304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.740
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.837
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43400
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         1.161
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             11330
_reflns_number_gt                6830
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2005)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2003)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2003)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Comment??The alter A (Plat 971): Check calcd residual density 1.06 Angstroms
from Cd1 3.57 eA-3 and the alter B (Plat 094): Ratio of maximum/minimum
residual density.... 4.73, which are ascribed to the large residual peak
(Q1, 3.88) around the Cd1 atom. However, the distance between residual peak
(Q1, 3.88) and Cd1 atom is rather short (1.06 Angstroms), 
which is due to the polarization of Cd1.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0752P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11330
_refine_ls_number_parameters     921
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.0000 1.16703(8) 0.2500 0.03805(18) Uani 1 2 d S T P . .
Cd2 Cd 0.49901(2) 0.43015(5) 0.62278(2) 0.04064(15) Uani 1 1 d . . . . .
Cd3 Cd 1.0000 0.0000 1.0000 0.03538(17) Uani 1 2 d S . P . .
C1 C 0.42854(12) 0.3577(7) 0.56469(14) 0.0351(13) Uani 1 1 d . . . . .
C2 C 0.38898(12) 0.3537(7) 0.53052(14) 0.0351(13) Uani 1 1 d . . . . .
C3 C 0.36424(12) 0.2701(7) 0.53259(14) 0.0427(14) Uani 1 1 d . . . . .
H3 H 0.3722 0.2082 0.5543 0.051 Uiso 1 1 calc R U . . .
C4 C 0.32774(12) 0.2791(8) 0.50218(14) 0.0462(15) Uani 1 1 d . . . . .
H4 H 0.3110 0.2264 0.5039 0.055 Uiso 1 1 calc R U . . .
C5 C 0.31582(12) 0.3650(7) 0.46946(14) 0.0370(13) Uani 1 1 d . . . . .
C6 C 0.34059(12) 0.4493(7) 0.46681(14) 0.0380(13) Uani 1 1 d . . . . .
H6 H 0.3328 0.5084 0.4448 0.046 Uiso 1 1 calc R U . . .
C7 C 0.37682(12) 0.4420(7) 0.49773(13) 0.0349(13) Uani 1 1 d . . . . .
H7 H 0.3935 0.4980 0.4965 0.042 Uiso 1 1 calc R U . . .
C8 C 0.23024(12) 0.4345(7) 0.38000(15) 0.0407(14) Uani 1 1 d . . . . .
C9 C 0.21876(13) 0.5111(7) 0.34655(15) 0.0457(15) Uani 1 1 d . . . . .
H9 H 0.2359 0.5558 0.3447 0.055 Uiso 1 1 calc R U . . .
C10 C 0.18295(12) 0.5237(7) 0.31598(15) 0.0430(15) Uani 1 1 d . . . . .
H10 H 0.1757 0.5763 0.2936 0.052 Uiso 1 1 calc R U . . .
C11 C 0.15767(12) 0.4566(8) 0.31908(15) 0.0445(15) Uani 1 1 d . . . . .
C12 C 0.16863(13) 0.3785(8) 0.35255(15) 0.0535(17) Uani 1 1 d . . . . .
H12 H 0.1515 0.3334 0.3545 0.064 Uiso 1 1 calc R U . . .
C13 C 0.20476(13) 0.3680(8) 0.38280(15) 0.0482(15) Uani 1 1 d . . . . .
H13 H 0.2121 0.3157 0.4053 0.058 Uiso 1 1 calc R U . . .
C14 C 0.10640(12) 0.5276(8) 0.25508(14) 0.0460(15) Uani 1 1 d . . . . .
H14A H 0.1194 0.4824 0.2464 0.055 Uiso 1 1 calc R U . . .
H14B H 0.1083 0.6515 0.2560 0.055 Uiso 1 1 calc R U . . .
C15 C 0.06714(12) 0.4733(7) 0.22842(14) 0.0359(13) Uani 1 1 d . . . . .
C16 C 0.04559(13) 0.5065(7) 0.18969(15) 0.0432(14) Uani 1 1 d . . . . .
H16 H 0.0545 0.5697 0.1795 0.052 Uiso 1 1 calc R U . . .
C17 C 0.01080(12) 0.4444(7) 0.16664(14) 0.0377(13) Uani 1 1 d . . . . .
H17 H -0.0040 0.4626 0.1405 0.045 Uiso 1 1 calc R U . . .
C18 C -0.00202(11) 0.3549(7) 0.18271(14) 0.0360(13) Uani 1 1 d . . . . .
H18 H -0.0255 0.3122 0.1668 0.043 Uiso 1 1 calc R U . . .
C19 C 0.05192(12) 0.3883(7) 0.24223(14) 0.0377(13) Uani 1 1 d . . . . .
H19 H 0.0659 0.3722 0.2684 0.045 Uiso 1 1 calc R U . . .
C20 C 0.49806(12) 0.6375(8) 0.68470(14) 0.0398(14) Uani 1 1 d . . . . .
H20 H 0.5207 0.5855 0.7004 0.048 Uiso 1 1 calc R U . . .
C21 C 0.48710(12) 0.7392(7) 0.70059(14) 0.0414(13) Uani 1 1 d . . . . .
H21 H 0.5023 0.7558 0.7268 0.050 Uiso 1 1 calc R U . . .
C22 C 0.45340(12) 0.8183(7) 0.67788(14) 0.0423(14) Uani 1 1 d . . . . .
H22 H 0.4459 0.8891 0.6886 0.051 Uiso 1 1 calc R U . . .
C23 C 0.43100(11) 0.7889(7) 0.63848(13) 0.0334(12) Uani 1 1 d . . . . .
C24 C 0.44423(12) 0.6860(7) 0.62458(14) 0.0393(14) Uani 1 1 d . . . . .
H24 H 0.4298 0.6677 0.5984 0.047 Uiso 1 1 calc R U . . .
C25 C 0.39410(12) 0.8717(8) 0.61377(14) 0.0447(15) Uani 1 1 d . . . . .
H25A H 0.3806 0.8415 0.6229 0.054 Uiso 1 1 calc R U . . .
H25B H 0.3966 0.9953 0.6147 0.054 Uiso 1 1 calc R U . . .
C26 C 0.33933(12) 0.8518(7) 0.54903(14) 0.0382(13) Uani 1 1 d . . . . .
C27 C 0.32285(12) 0.7777(7) 0.51383(14) 0.0431(14) Uani 1 1 d . . . . .
H27 H 0.3360 0.7041 0.5101 0.052 Uiso 1 1 calc R U . . .
C28 C 0.28693(12) 0.8118(7) 0.48395(15) 0.0431(14) Uani 1 1 d . . . . .
H28 H 0.2762 0.7647 0.4600 0.052 Uiso 1 1 calc R U . . .
C29 C 0.26690(12) 0.9165(7) 0.48979(14) 0.0337(13) Uani 1 1 d . . . . .
C30 C 0.28349(13) 0.9867(7) 0.52578(14) 0.0404(14) Uani 1 1 d . . . . .
H30 H 0.2700 1.0552 0.5299 0.048 Uiso 1 1 calc R U . . .
C31 C 0.31944(12) 0.9568(7) 0.55540(15) 0.0378(13) Uani 1 1 d . . . . .
H31 H 0.3303 1.0056 0.5792 0.045 Uiso 1 1 calc R U . . .
C32 C 0.17915(12) 0.9416(7) 0.39987(14) 0.0370(13) Uani 1 1 d . . . . .
C33 C 0.16413(13) 0.8780(7) 0.36411(15) 0.0448(15) Uani 1 1 d . . . . .
H33 H 0.1781 0.8112 0.3604 0.054 Uiso 1 1 calc R U . . .
C34 C 0.12828(12) 0.9129(7) 0.33357(15) 0.0452(15) Uani 1 1 d . . . . .
H34 H 0.1182 0.8680 0.3096 0.054 Uiso 1 1 calc R U . . .
C35 C 0.10752(12) 1.0155(7) 0.33896(15) 0.0386(13) Uani 1 1 d . . . . .
C36 C 0.12292(12) 1.0738(7) 0.37511(14) 0.0405(14) Uani 1 1 d . . . . .
H36 H 0.1089 1.1397 0.3788 0.049 Uiso 1 1 calc R U . . .
C37 C 0.15822(12) 1.0390(7) 0.40603(14) 0.0388(13) Uani 1 1 d . . . . .
H37 H 0.1678 1.0789 0.4302 0.047 Uiso 1 1 calc R U . . .
C38 C 0.06961(13) 1.0669(9) 0.30623(16) 0.0462(16) Uani 1 1 d . . . . .
C39 C 0.56852(12) 0.5167(7) 0.68036(14) 0.0324(12) Uani 1 1 d . . . . .
C40 C 0.60776(11) 0.5428(6) 0.71414(13) 0.0292(12) Uani 1 1 d . . . . .
C41 C 0.62216(11) 0.4666(7) 0.74892(13) 0.0312(12) Uani 1 1 d . . . . .
H41 H 0.6072 0.4021 0.7515 0.037 Uiso 1 1 calc R U . . .
C42 C 0.65835(11) 0.4846(7) 0.77981(14) 0.0372(13) Uani 1 1 d . . . . .
H42 H 0.6677 0.4335 0.8030 0.045 Uiso 1 1 calc R U . . .
C43 C 0.68060(11) 0.5810(6) 0.77545(13) 0.0304(12) Uani 1 1 d . . . . .
C44 C 0.66663(12) 0.6583(7) 0.74128(14) 0.0378(13) Uani 1 1 d . . . . .
H44 H 0.6815 0.7226 0.7385 0.045 Uiso 1 1 calc R U . . .
C45 C 0.62985(12) 0.6396(7) 0.71068(14) 0.0381(13) Uani 1 1 d . . . . .
H45 H 0.6203 0.6936 0.6877 0.046 Uiso 1 1 calc R U . . .
C46 C 0.76767(11) 0.5801(6) 0.86631(14) 0.0322(12) Uani 1 1 d . . . . .
C47 C 0.78195(12) 0.5137(7) 0.90160(14) 0.0407(14) Uani 1 1 d . . . . .
H47 H 0.7669 0.4537 0.9049 0.049 Uiso 1 1 calc R U . . .
C48 C 0.81826(12) 0.5343(7) 0.93236(14) 0.0349(13) Uani 1 1 d . . . . .
H48 H 0.8277 0.4902 0.9562 0.042 Uiso 1 1 calc R U . . .
C49 C 0.84013(11) 0.6223(7) 0.92666(14) 0.0316(12) Uani 1 1 d . . . . .
C50 C 0.82591(12) 0.6912(7) 0.89158(14) 0.0396(14) Uani 1 1 d . . . . .
H50 H 0.8408 0.7530 0.8884 0.048 Uiso 1 1 calc R U . . .
C51 C 0.78979(12) 0.6697(7) 0.86106(14) 0.0394(14) Uani 1 1 d . . . . .
H51 H 0.7804 0.7146 0.8373 0.047 Uiso 1 1 calc R U . . .
C52 C 0.89372(12) 0.5873(7) 0.99154(14) 0.0395(14) Uani 1 1 d . . . . .
H52A H 0.8939 0.4631 0.9914 0.047 Uiso 1 1 calc R U . . .
H52B H 0.8807 0.6250 1.0008 0.047 Uiso 1 1 calc R U . . .
C53 C 0.93177(11) 0.6550(7) 1.01680(13) 0.0330(12) Uani 1 1 d . . . . .
C54 C 0.95387(11) 0.6212(6) 1.05596(13) 0.0309(12) Uani 1 1 d . . . . .
H54 H 0.9455 0.5545 1.0663 0.037 Uiso 1 1 calc R U . . .
C55 C 0.98846(12) 0.6890(6) 1.07899(13) 0.0341(13) Uani 1 1 d . . . . .
H55 H 1.0037 0.6689 1.1051 0.041 Uiso 1 1 calc R U . . .
C56 C 0.99995(11) 0.7867(7) 1.06261(13) 0.0334(13) Uani 1 1 d . . . . .
H56 H 1.0232 0.8322 1.0784 0.040 Uiso 1 1 calc R U . . .
C57 C 0.94608(11) 0.7522(7) 1.00325(13) 0.0316(12) Uani 1 1 d . . . . .
H57 H 0.9317 0.7723 0.9772 0.038 Uiso 1 1 calc R U . . .
C58 C 0.49800(11) 0.2191(6) 0.55884(13) 0.0305(12) Uani 1 1 d . . . . .
H58 H 0.4747 0.2644 0.5429 0.037 Uiso 1 1 calc R U . . .
C59 C 0.51026(12) 0.1215(6) 0.54303(13) 0.0329(12) Uani 1 1 d . . . . .
H59 H 0.4952 0.0994 0.5170 0.039 Uiso 1 1 calc R U . . .
C60 C 0.54489(12) 0.0576(6) 0.56619(13) 0.0325(12) Uani 1 1 d . . . . .
H60 H 0.5536 -0.0079 0.5561 0.039 Uiso 1 1 calc R U . . .
C61 C 0.56663(11) 0.0924(7) 0.60494(13) 0.0319(12) Uani 1 1 d . . . . .
C62 C 0.55239(11) 0.1884(7) 0.61867(13) 0.0345(13) Uani 1 1 d . . . . .
H62 H 0.5670 0.2112 0.6447 0.041 Uiso 1 1 calc R U . . .
C63 C 0.60553(12) 0.0303(7) 0.63095(14) 0.0419(14) Uani 1 1 d . . . . .
H63A H 0.6063 -0.0938 0.6321 0.050 Uiso 1 1 calc R U . . .
H63B H 0.6183 0.0685 0.6216 0.050 Uiso 1 1 calc R U . . .
C64 C 0.65830(12) 0.0862(7) 0.69561(14) 0.0342(13) Uani 1 1 d . . . . .
C65 C 0.68143(12) 0.0020(7) 0.69134(14) 0.0384(13) Uani 1 1 d . . . . .
H65 H 0.6728 -0.0485 0.6683 0.046 Uiso 1 1 calc R U . . .
C66 C 0.71793(13) -0.0051(7) 0.72250(15) 0.0413(14) Uani 1 1 d . . . . .
H66 H 0.7339 -0.0613 0.7202 0.050 Uiso 1 1 calc R U . . .
C67 C 0.73101(11) 0.0694(7) 0.75683(14) 0.0347(13) Uani 1 1 d . . . . .
C68 C 0.70729(12) 0.1556(7) 0.76050(14) 0.0412(14) Uani 1 1 d . . . . .
H68 H 0.7158 0.2071 0.7835 0.049 Uiso 1 1 calc R U . . .
C69 C 0.67111(12) 0.1634(7) 0.72969(13) 0.0389(14) Uani 1 1 d . . . . .
H69 H 0.6551 0.2212 0.7318 0.047 Uiso 1 1 calc R U . . .
C70 C 0.81760(11) 0.1066(6) 0.84708(13) 0.0292(12) Uani 1 1 d . . . . .
C71 C 0.84126(11) 0.0189(7) 0.84388(14) 0.0360(13) Uani 1 1 d . . . . .
H71 H 0.8326 -0.0345 0.8211 0.043 Uiso 1 1 calc R U . . .
C72 C 0.87768(11) 0.0111(7) 0.87464(13) 0.0339(12) Uani 1 1 d . . . . .
H72 H 0.8935 -0.0502 0.8728 0.041 Uiso 1 1 calc R U . . .
C73 C 0.89054(11) 0.0949(6) 0.90825(13) 0.0293(12) Uani 1 1 d . . . . .
C74 C 0.86709(12) 0.1859(7) 0.91088(14) 0.0391(14) Uani 1 1 d . . . . .
H74 H 0.8758 0.2445 0.9332 0.047 Uiso 1 1 calc R U . . .
C75 C 0.83054(12) 0.1902(7) 0.88038(14) 0.0411(14) Uani 1 1 d . . . . .
H75 H 0.8147 0.2499 0.8824 0.049 Uiso 1 1 calc R U . . .
C76 C 0.92994(12) 0.0807(7) 0.94203(14) 0.0327(13) Uani 1 1 d . . . . .
N1 N 0.27770(10) 0.3667(6) 0.43998(13) 0.0431(12) Uani 1 1 d . . . . .
N2 N 0.26806(10) 0.4364(6) 0.40991(13) 0.0504(13) Uani 1 1 d . . . . .
N3 N 0.01800(10) 0.3272(6) 0.22016(12) 0.0381(11) Uani 1 1 d . . . . .
N4 N 0.47709(10) 0.6103(6) 0.64691(12) 0.0390(11) Uani 1 1 d . . . . .
N5 N 0.23008(10) 0.9632(6) 0.46108(12) 0.0402(11) Uani 1 1 d . . . . .
N6 N 0.21644(10) 0.8961(6) 0.42913(13) 0.0432(12) Uani 1 1 d . . . . .
N7 N 0.71837(10) 0.6097(6) 0.80515(12) 0.0374(11) Uani 1 1 d . . . . .
N8 N 0.73024(10) 0.5482(6) 0.83660(12) 0.0387(11) Uani 1 1 d . . . . .
N9 N 0.97964(9) 0.8196(5) 1.02558(10) 0.0316(10) Uani 1 1 d . . . . .
N10 N 0.51851(9) 0.2508(6) 0.59637(10) 0.0327(10) Uani 1 1 d . . . . .
N11 N 0.76859(10) 0.0520(6) 0.78660(12) 0.0413(12) Uani 1 1 d . . . . .
N12 N 0.77929(10) 0.1209(6) 0.81692(12) 0.0364(11) Uani 1 1 d . . . . .
O1 O 0.44133(8) 0.2598(5) 0.59219(10) 0.0482(10) Uani 1 1 d . . . . .
O2 O 0.44715(8) 0.4695(5) 0.56360(10) 0.0445(10) Uani 1 1 d . . . . .
O3 O 0.12099(8) 0.4617(6) 0.29127(10) 0.0602(12) Uani 1 1 d . . . . .
O4 O 0.37549(8) 0.8130(5) 0.57588(10) 0.0466(10) Uani 1 1 d . . . . .
O5 O 0.05248(9) 0.9843(5) 0.27502(11) 0.0563(11) Uani 1 1 d . . . . .
O6 O 0.05532(9) 1.1889(6) 0.31085(11) 0.0673(14) Uani 1 1 d . . . . .
O7 O 0.55188(8) 0.3987(5) 0.68230(9) 0.0413(9) Uani 1 1 d . . . . .
O8 O 0.55404(8) 0.6088(5) 0.65165(10) 0.0452(10) Uani 1 1 d . . . . .
O9 O 0.87663(8) 0.6506(5) 0.95436(9) 0.0455(10) Uani 1 1 d . . . . .
O10 O 0.62156(8) 0.0999(5) 0.66729(9) 0.0491(11) Uani 1 1 d . . . . .
O11 O 0.94365(8) 0.1754(5) 0.97017(10) 0.0428(10) Uani 1 1 d . . . . .
O12 O 0.94776(8) -0.0361(5) 0.94067(9) 0.0373(9) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O6 2.330(4) . ?
Cd1 O6 2.330(4) 2 ?
Cd1 N3 2.334(4) 2_565 ?
Cd1 N3 2.334(4) 1_565 ?
Cd1 O5 2.440(4) 2 ?
Cd1 O5 2.440(4) . ?
Cd1 C38 2.729(5) . ?
Cd1 C38 2.729(5) 2 ?
Cd2 O2 2.247(3) . ?
Cd2 O7 2.264(3) . ?
Cd2 N10 2.351(4) . ?
Cd2 N4 2.360(4) . ?
Cd2 O8 2.483(3) . ?
Cd2 O1 2.529(4) . ?
Cd2 C39 2.709(5) . ?
Cd2 C1 2.717(5) . ?
Cd3 O12 2.253(3) . ?
Cd3 O12 2.253(3) 5_757 ?
Cd3 N9 2.357(4) 5_767 ?
Cd3 N9 2.357(4) 1_545 ?
Cd3 O11 2.509(3) . ?
Cd3 O11 2.509(3) 5_757 ?
Cd3 C76 2.718(5) 5_757 ?
Cd3 C76 2.718(5) . ?
C1 O1 1.241(6) . ?
C1 O2 1.257(6) . ?
C1 C2 1.508(6) . ?
C2 C7 1.382(7) . ?
C2 C3 1.385(7) . ?
C3 C4 1.381(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.373(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.404(7) . ?
C5 N1 1.422(5) . ?
C6 C7 1.378(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.372(7) . ?
C8 C13 1.380(7) . ?
C8 N2 1.416(6) . ?
C9 C10 1.364(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.381(7) . ?
C10 H10 0.9300 . ?
C11 O3 1.366(5) . ?
C11 C12 1.385(7) . ?
C12 C13 1.370(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O3 1.405(6) . ?
C14 C15 1.510(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C19 1.370(7) . ?
C15 C16 1.385(7) . ?
C16 C17 1.373(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(7) . ?
C17 H17 0.9300 . ?
C18 N3 1.335(6) . ?
C18 H18 0.9300 . ?
C19 N3 1.340(5) . ?
C19 H19 0.9300 . ?
C20 N4 1.344(6) . ?
C20 C21 1.360(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.402(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.376(7) . ?
C23 C25 1.508(6) . ?
C24 N4 1.350(6) . ?
C24 H24 0.9300 . ?
C25 O4 1.416(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 O4 1.377(5) . ?
C26 C27 1.378(7) . ?
C26 C31 1.398(7) . ?
C27 C28 1.383(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.388(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(7) . ?
C29 N5 1.423(6) . ?
C30 C31 1.375(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.378(7) . ?
C32 C37 1.399(7) . ?
C32 N6 1.439(6) . ?
C33 C34 1.389(6) . ?
C33 H33 0.9300 . ?
C34 C35 1.393(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.375(7) . ?
C35 C38 1.499(7) . ?
C36 C37 1.377(6) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C38 O6 1.254(7) . ?
C38 O5 1.272(7) . ?
C39 O8 1.243(6) . ?
C39 O7 1.245(6) . ?
C39 C40 1.508(6) . ?
C40 C45 1.368(7) . ?
C40 C41 1.387(6) . ?
C41 C42 1.383(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.396(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.372(7) . ?
C43 N7 1.430(5) . ?
C44 C45 1.397(6) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C47 1.376(7) . ?
C46 C51 1.388(7) . ?
C46 N8 1.424(5) . ?
C47 C48 1.387(6) . ?
C47 H47 0.9300 . ?
C48 C49 1.384(6) . ?
C48 H48 0.9300 . ?
C49 O9 1.376(5) . ?
C49 C50 1.376(7) . ?
C50 C51 1.379(6) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 O9 1.413(6) . ?
C52 C53 1.500(6) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C57 1.377(7) . ?
C53 C54 1.399(6) . ?
C54 C55 1.382(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.377(7) . ?
C55 H55 0.9300 . ?
C56 N9 1.326(6) . ?
C56 H56 0.9300 . ?
C57 N9 1.346(5) . ?
C57 H57 0.9300 . ?
C58 N10 1.342(5) . ?
C58 C59 1.384(6) . ?
C58 H58 0.9300 . ?
C59 C60 1.372(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.387(6) . ?
C60 H60 0.9300 . ?
C61 C62 1.376(6) . ?
C61 C63 1.515(6) . ?
C62 N10 1.342(5) . ?
C62 H62 0.9300 . ?
C63 O10 1.408(6) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 O10 1.374(5) . ?
C64 C65 1.381(6) . ?
C64 C69 1.381(7) . ?
C65 C66 1.388(6) . ?
C65 H65 0.9300 . ?
C66 C67 1.378(7) . ?
C66 H66 0.9300 . ?
C67 C68 1.395(7) . ?
C67 N11 1.414(5) . ?
C68 C69 1.375(6) . ?
C68 H68 0.9300 . ?
C69 H69 0.9300 . ?
C70 C75 1.375(7) . ?
C70 C71 1.386(6) . ?
C70 N12 1.437(5) . ?
C71 C72 1.382(6) . ?
C71 H71 0.9300 . ?
C72 C73 1.387(7) . ?
C72 H72 0.9300 . ?
C73 C74 1.376(6) . ?
C73 C76 1.503(6) . ?
C74 C75 1.382(6) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C76 O11 1.240(6) . ?
C76 O12 1.265(6) . ?
N1 N2 1.245(6) . ?
N3 Cd1 2.334(4) 1_545 ?
N5 N6 1.261(6) . ?
N7 N8 1.243(5) . ?
N9 Cd3 2.357(4) 1_565 ?
N11 N12 1.238(6) . ?

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
O6 Cd1 O6 171.6(2) . 2 ?
O6 Cd1 N3 80.31(14) . 2_565 ?
O6 Cd1 N3 95.14(15) 2 2_565 ?
O6 Cd1 N3 95.15(15) . 1_565 ?
O6 Cd1 N3 80.31(14) 2 1_565 ?
N3 Cd1 N3 115.2(2) 2_565 1_565 ?
O6 Cd1 O5 131.23(15) . 2 ?
O6 Cd1 O5 55.02(14) 2 2 ?
N3 Cd1 O5 87.36(13) 2_565 2 ?
N3 Cd1 O5 132.23(14) 1_565 2 ?
O6 Cd1 O5 55.02(14) . . ?
O6 Cd1 O5 131.23(15) 2 . ?
N3 Cd1 O5 132.23(14) 2_565 . ?
N3 Cd1 O5 87.35(13) 1_565 . ?
O5 Cd1 O5 108.47(18) 2 . ?
O6 Cd1 C38 27.26(16) . . ?
O6 Cd1 C38 158.59(18) 2 . ?
N3 Cd1 C38 106.22(17) 2_565 . ?
N3 Cd1 C38 91.57(15) 1_565 . ?
O5 Cd1 C38 123.38(17) 2 . ?
O5 Cd1 C38 27.77(16) . . ?
O6 Cd1 C38 158.59(18) . 2 ?
O6 Cd1 C38 27.26(16) 2 2 ?
N3 Cd1 C38 91.57(15) 2_565 2 ?
N3 Cd1 C38 106.22(17) 1_565 2 ?
O5 Cd1 C38 27.76(16) 2 2 ?
O5 Cd1 C38 123.38(17) . 2 ?
C38 Cd1 C38 146.7(3) . 2 ?
O2 Cd2 O7 178.18(14) . . ?
O2 Cd2 N10 88.10(13) . . ?
O7 Cd2 N10 92.25(13) . . ?
O2 Cd2 N4 89.64(14) . . ?
O7 Cd2 N4 90.02(14) . . ?
N10 Cd2 N4 177.71(12) . . ?
O2 Cd2 O8 123.83(13) . . ?
O7 Cd2 O8 54.39(12) . . ?
N10 Cd2 O8 89.48(13) . . ?
N4 Cd2 O8 92.10(13) . . ?
O2 Cd2 O1 54.33(13) . . ?
O7 Cd2 O1 127.44(13) . . ?
N10 Cd2 O1 92.07(13) . . ?
N4 Cd2 O1 86.29(13) . . ?
O8 Cd2 O1 177.52(12) . . ?
O2 Cd2 C39 151.07(16) . . ?
O7 Cd2 C39 27.15(14) . . ?
N10 Cd2 C39 90.54(13) . . ?
N4 Cd2 C39 91.63(14) . . ?
O8 Cd2 C39 27.25(13) . . ?
O1 Cd2 C39 154.58(15) . . ?
O2 Cd2 C1 27.30(15) . . ?
O7 Cd2 C1 154.44(16) . . ?
N10 Cd2 C1 91.14(14) . . ?
N4 Cd2 C1 86.67(14) . . ?
O8 Cd2 C1 151.00(15) . . ?
O1 Cd2 C1 27.06(13) . . ?
C39 Cd2 C1 177.56(16) . . ?
O12 Cd3 O12 180.0 . 5_757 ?
O12 Cd3 N9 88.75(13) . 5_767 ?
O12 Cd3 N9 91.25(13) 5_757 5_767 ?
O12 Cd3 N9 91.25(13) . 1_545 ?
O12 Cd3 N9 88.75(13) 5_757 1_545 ?
N9 Cd3 N9 180.00(14) 5_767 1_545 ?
O12 Cd3 O11 54.55(12) . . ?
O12 Cd3 O11 125.45(12) 5_757 . ?
N9 Cd3 O11 91.61(12) 5_767 . ?
N9 Cd3 O11 88.39(12) 1_545 . ?
O12 Cd3 O11 125.45(12) . 5_757 ?
O12 Cd3 O11 54.55(12) 5_757 5_757 ?
N9 Cd3 O11 88.39(12) 5_767 5_757 ?
N9 Cd3 O11 91.61(12) 1_545 5_757 ?
O11 Cd3 O11 180.0 . 5_757 ?
O12 Cd3 C76 152.51(14) . 5_757 ?
O12 Cd3 C76 27.49(14) 5_757 5_757 ?
N9 Cd3 C76 89.12(14) 5_767 5_757 ?
N9 Cd3 C76 90.88(13) 1_545 5_757 ?
O11 Cd3 C76 152.92(13) . 5_757 ?
O11 Cd3 C76 27.08(13) 5_757 5_757 ?
O12 Cd3 C76 27.49(14) . . ?
O12 Cd3 C76 152.51(14) 5_757 . ?
N9 Cd3 C76 90.88(13) 5_767 . ?
N9 Cd3 C76 89.12(14) 1_545 . ?
O11 Cd3 C76 27.08(13) . . ?
O11 Cd3 C76 152.92(13) 5_757 . ?
C76 Cd3 C76 180.0 5_757 . ?
O1 C1 O2 122.9(4) . . ?
O1 C1 C2 121.8(5) . . ?
O2 C1 C2 115.2(5) . . ?
O1 C1 Cd2 68.0(3) . . ?
O2 C1 Cd2 55.0(2) . . ?
C2 C1 Cd2 168.9(4) . . ?
C7 C2 C3 119.5(4) . . ?
C7 C2 C1 120.3(4) . . ?
C3 C2 C1 120.1(5) . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 120.8(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 N1 116.1(4) . . ?
C6 C5 N1 123.5(5) . . ?
C7 C6 C5 118.1(5) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C6 C7 C2 121.8(4) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
C9 C8 C13 118.9(5) . . ?
C9 C8 N2 116.2(5) . . ?
C13 C8 N2 124.8(5) . . ?
C10 C9 C8 122.1(5) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 118.5(5) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
O3 C11 C10 125.2(5) . . ?
O3 C11 C12 114.3(5) . . ?
C10 C11 C12 120.4(4) . . ?
C13 C12 C11 119.8(5) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C8 120.2(5) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
O3 C14 C15 107.0(4) . . ?
O3 C14 H14A 110.3 . . ?
C15 C14 H14A 110.3 . . ?
O3 C14 H14B 110.3 . . ?
C15 C14 H14B 110.3 . . ?
H14A C14 H14B 108.6 . . ?
C19 C15 C16 118.1(4) . . ?
C19 C15 C14 120.3(4) . . ?
C16 C15 C14 121.6(5) . . ?
C17 C16 C15 118.8(5) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
N3 C18 C17 122.6(4) . . ?
N3 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
N3 C19 C15 123.8(5) . . ?
N3 C19 H19 118.1 . . ?
C15 C19 H19 118.1 . . ?
N4 C20 C21 121.8(5) . . ?
N4 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 120.5(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 118.3(5) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 117.6(4) . . ?
C24 C23 C25 123.8(5) . . ?
C22 C23 C25 118.6(5) . . ?
N4 C24 C23 123.5(5) . . ?
N4 C24 H24 118.3 . . ?
C23 C24 H24 118.3 . . ?
O4 C25 C23 108.4(4) . . ?
O4 C25 H25A 110.0 . . ?
C23 C25 H25A 110.0 . . ?
O4 C25 H25B 110.0 . . ?
C23 C25 H25B 110.0 . . ?
H25A C25 H25B 108.4 . . ?
O4 C26 C27 114.9(4) . . ?
O4 C26 C31 124.9(5) . . ?
C27 C26 C31 120.3(4) . . ?
C26 C27 C28 120.6(5) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C29 119.8(5) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C30 119.2(4) . . ?
C28 C29 N5 124.7(5) . . ?
C30 C29 N5 116.0(4) . . ?
C31 C30 C29 121.3(5) . . ?
C31 C30 H30 119.3 . . ?
C29 C30 H30 119.3 . . ?
C30 C31 C26 118.8(5) . . ?
C30 C31 H31 120.6 . . ?
C26 C31 H31 120.6 . . ?
C33 C32 C37 120.4(4) . . ?
C33 C32 N6 115.2(5) . . ?
C37 C32 N6 124.4(5) . . ?
C32 C33 C34 120.5(5) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C33 C34 C35 119.8(5) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C36 C35 C34 118.5(4) . . ?
C36 C35 C38 120.0(5) . . ?
C34 C35 C38 121.5(5) . . ?
C35 C36 C37 123.0(5) . . ?
C35 C36 H36 118.5 . . ?
C37 C36 H36 118.5 . . ?
C36 C37 C32 117.8(5) . . ?
C36 C37 H37 121.1 . . ?
C32 C37 H37 121.1 . . ?
O6 C38 O5 121.7(5) . . ?
O6 C38 C35 118.5(5) . . ?
O5 C38 C35 119.8(6) . . ?
O6 C38 Cd1 58.3(3) . . ?
O5 C38 Cd1 63.3(3) . . ?
C35 C38 Cd1 176.3(4) . . ?
O8 C39 O7 122.2(4) . . ?
O8 C39 C40 120.2(5) . . ?
O7 C39 C40 117.5(5) . . ?
O8 C39 Cd2 66.2(3) . . ?
O7 C39 Cd2 56.1(2) . . ?
C40 C39 Cd2 173.0(4) . . ?
C45 C40 C41 119.0(4) . . ?
C45 C40 C39 120.3(5) . . ?
C41 C40 C39 120.6(4) . . ?
C42 C41 C40 121.4(4) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C43 118.7(5) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C44 C43 C42 120.5(4) . . ?
C44 C43 N7 115.3(4) . . ?
C42 C43 N7 124.2(4) . . ?
C43 C44 C45 119.5(4) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C40 C45 C44 120.9(5) . . ?
C40 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C47 C46 C51 119.9(4) . . ?
C47 C46 N8 116.5(4) . . ?
C51 C46 N8 123.6(5) . . ?
C46 C47 C48 121.3(5) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 H47 119.3 . . ?
C49 C48 C47 118.3(5) . . ?
C49 C48 H48 120.9 . . ?
C47 C48 H48 120.9 . . ?
O9 C49 C50 114.7(4) . . ?
O9 C49 C48 124.6(4) . . ?
C50 C49 C48 120.7(4) . . ?
C49 C50 C51 120.7(5) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C46 119.1(5) . . ?
C50 C51 H51 120.4 . . ?
C46 C51 H51 120.4 . . ?
O9 C52 C53 107.9(4) . . ?
O9 C52 H52A 110.1 . . ?
C53 C52 H52A 110.1 . . ?
O9 C52 H52B 110.1 . . ?
C53 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
C57 C53 C54 117.8(4) . . ?
C57 C53 C52 122.8(4) . . ?
C54 C53 C52 119.4(4) . . ?
C55 C54 C53 118.6(5) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
C56 C55 C54 118.9(4) . . ?
C56 C55 H55 120.5 . . ?
C54 C55 H55 120.5 . . ?
N9 C56 C55 123.6(4) . . ?
N9 C56 H56 118.2 . . ?
C55 C56 H56 118.2 . . ?
N9 C57 C53 123.8(4) . . ?
N9 C57 H57 118.1 . . ?
C53 C57 H57 118.1 . . ?
N10 C58 C59 122.3(4) . . ?
N10 C58 H58 118.8 . . ?
C59 C58 H58 118.8 . . ?
C60 C59 C58 119.3(4) . . ?
C60 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C59 C60 C61 118.9(5) . . ?
C59 C60 H60 120.5 . . ?
C61 C60 H60 120.5 . . ?
C62 C61 C60 118.5(4) . . ?
C62 C61 C63 121.4(4) . . ?
C60 C61 C63 120.1(4) . . ?
N10 C62 C61 123.2(4) . . ?
N10 C62 H62 118.4 . . ?
C61 C62 H62 118.4 . . ?
O10 C63 C61 107.0(4) . . ?
O10 C63 H63A 110.3 . . ?
C61 C63 H63A 110.3 . . ?
O10 C63 H63B 110.3 . . ?
C61 C63 H63B 110.3 . . ?
H63A C63 H63B 108.6 . . ?
O10 C64 C65 123.9(5) . . ?
O10 C64 C69 115.0(4) . . ?
C65 C64 C69 121.1(4) . . ?
C64 C65 C66 118.0(5) . . ?
C64 C65 H65 121.0 . . ?
C66 C65 H65 121.0 . . ?
C67 C66 C65 121.5(5) . . ?
C67 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C66 C67 C68 119.7(4) . . ?
C66 C67 N11 116.3(4) . . ?
C68 C67 N11 124.0(5) . . ?
C69 C68 C67 119.1(5) . . ?
C69 C68 H68 120.5 . . ?
C67 C68 H68 120.5 . . ?
C68 C69 C64 120.6(4) . . ?
C68 C69 H69 119.7 . . ?
C64 C69 H69 119.7 . . ?
C75 C70 C71 120.0(4) . . ?
C75 C70 N12 115.8(4) . . ?
C71 C70 N12 124.1(4) . . ?
C72 C71 C70 119.9(5) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 119.8(4) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 H72 120.1 . . ?
C74 C73 C72 120.0(4) . . ?
C74 C73 C76 120.4(4) . . ?
C72 C73 C76 119.5(4) . . ?
C73 C74 C75 120.1(5) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 H74 120.0 . . ?
C70 C75 C74 120.2(5) . . ?
C70 C75 H75 119.9 . . ?
C74 C75 H75 119.9 . . ?
O11 C76 O12 122.3(4) . . ?
O11 C76 C73 121.2(5) . . ?
O12 C76 C73 116.5(4) . . ?
O11 C76 Cd3 67.0(2) . . ?
O12 C76 Cd3 55.3(2) . . ?
C73 C76 Cd3 170.6(4) . . ?
N2 N1 C5 114.3(4) . . ?
N1 N2 C8 114.8(4) . . ?
C18 N3 C19 117.4(4) . . ?
C18 N3 Cd1 125.4(3) . 1_545 ?
C19 N3 Cd1 117.2(3) . 1_545 ?
C20 N4 C24 118.2(5) . . ?
C20 N4 Cd2 118.7(3) . . ?
C24 N4 Cd2 123.1(3) . . ?
N6 N5 C29 113.3(4) . . ?
N5 N6 C32 113.9(4) . . ?
N8 N7 C43 114.8(4) . . ?
N7 N8 C46 114.6(4) . . ?
C56 N9 C57 117.2(4) . . ?
C56 N9 Cd3 121.7(3) . 1_565 ?
C57 N9 Cd3 121.0(3) . 1_565 ?
C58 N10 C62 117.7(4) . . ?
C58 N10 Cd2 122.3(3) . . ?
C62 N10 Cd2 119.7(3) . . ?
N12 N11 C67 114.4(4) . . ?
N11 N12 C70 114.6(4) . . ?
C1 O1 Cd2 84.9(3) . . ?
C1 O2 Cd2 97.7(3) . . ?
C11 O3 C14 120.0(4) . . ?
C26 O4 C25 119.1(4) . . ?
C38 O5 Cd1 88.9(3) . . ?
C38 O6 Cd1 94.4(4) . . ?
C39 O7 Cd2 96.8(3) . . ?
C39 O8 Cd2 86.6(3) . . ?
C49 O9 C52 119.1(4) . . ?
C64 O10 C63 120.2(4) . . ?
C76 O11 Cd3 85.9(3) . . ?
C76 O12 Cd3 97.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C7 -168.6(5) . . . . ?
O2 C1 C2 C7 13.1(7) . . . . ?
Cd2 C1 C2 C7 41(2) . . . . ?
O1 C1 C2 C3 15.3(8) . . . . ?
O2 C1 C2 C3 -162.9(5) . . . . ?
Cd2 C1 C2 C3 -135.4(17) . . . . ?
C7 C2 C3 C4 -1.4(8) . . . . ?
C1 C2 C3 C4 174.8(5) . . . . ?
C2 C3 C4 C5 2.3(9) . . . . ?
C3 C4 C5 C6 -1.8(9) . . . . ?
C3 C4 C5 N1 -179.9(5) . . . . ?
C4 C5 C6 C7 0.4(8) . . . . ?
N1 C5 C6 C7 178.3(5) . . . . ?
C5 C6 C7 C2 0.5(8) . . . . ?
C3 C2 C7 C6 0.0(8) . . . . ?
C1 C2 C7 C6 -176.2(5) . . . . ?
C13 C8 C9 C10 0.1(9) . . . . ?
N2 C8 C9 C10 -177.6(5) . . . . ?
C8 C9 C10 C11 -0.1(9) . . . . ?
C9 C10 C11 O3 178.9(6) . . . . ?
C9 C10 C11 C12 0.0(9) . . . . ?
O3 C11 C12 C13 -178.9(6) . . . . ?
C10 C11 C12 C13 0.1(10) . . . . ?
C11 C12 C13 C8 -0.1(10) . . . . ?
C9 C8 C13 C12 0.0(9) . . . . ?
N2 C8 C13 C12 177.5(6) . . . . ?
O3 C14 C15 C19 4.8(7) . . . . ?
O3 C14 C15 C16 -174.9(5) . . . . ?
C19 C15 C16 C17 -3.8(8) . . . . ?
C14 C15 C16 C17 175.9(5) . . . . ?
C15 C16 C17 C18 1.6(8) . . . . ?
C16 C17 C18 N3 0.7(8) . . . . ?
C16 C15 C19 N3 3.8(8) . . . . ?
C14 C15 C19 N3 -175.9(5) . . . . ?
N4 C20 C21 C22 0.2(8) . . . . ?
C20 C21 C22 C23 0.8(8) . . . . ?
C21 C22 C23 C24 -1.5(8) . . . . ?
C21 C22 C23 C25 178.8(5) . . . . ?
C22 C23 C24 N4 1.3(8) . . . . ?
C25 C23 C24 N4 -179.0(5) . . . . ?
C24 C23 C25 O4 5.0(7) . . . . ?
C22 C23 C25 O4 -175.4(5) . . . . ?
O4 C26 C27 C28 -177.5(5) . . . . ?
C31 C26 C27 C28 2.7(8) . . . . ?
C26 C27 C28 C29 -2.4(8) . . . . ?
C27 C28 C29 C30 0.4(8) . . . . ?
C27 C28 C29 N5 178.6(5) . . . . ?
C28 C29 C30 C31 1.2(8) . . . . ?
N5 C29 C30 C31 -177.2(5) . . . . ?
C29 C30 C31 C26 -0.9(8) . . . . ?
O4 C26 C31 C30 179.1(5) . . . . ?
C27 C26 C31 C30 -1.1(8) . . . . ?
C37 C32 C33 C34 1.5(9) . . . . ?
N6 C32 C33 C34 179.8(5) . . . . ?
C32 C33 C34 C35 1.1(9) . . . . ?
C33 C34 C35 C36 -2.7(8) . . . . ?
C33 C34 C35 C38 175.4(5) . . . . ?
C34 C35 C36 C37 1.7(9) . . . . ?
C38 C35 C36 C37 -176.4(5) . . . . ?
C35 C36 C37 C32 0.9(9) . . . . ?
C33 C32 C37 C36 -2.4(8) . . . . ?
N6 C32 C37 C36 179.4(5) . . . . ?
C36 C35 C38 O6 14.4(8) . . . . ?
C34 C35 C38 O6 -163.7(5) . . . . ?
C36 C35 C38 O5 -164.0(5) . . . . ?
C34 C35 C38 O5 18.0(8) . . . . ?
O8 C39 C40 C45 -14.6(7) . . . . ?
O7 C39 C40 C45 164.1(5) . . . . ?
O8 C39 C40 C41 166.6(5) . . . . ?
O7 C39 C40 C41 -14.7(7) . . . . ?
C45 C40 C41 C42 -0.9(8) . . . . ?
C39 C40 C41 C42 177.8(4) . . . . ?
C40 C41 C42 C43 -0.4(8) . . . . ?
C41 C42 C43 C44 0.9(8) . . . . ?
C41 C42 C43 N7 179.8(5) . . . . ?
C42 C43 C44 C45 -0.2(8) . . . . ?
N7 C43 C44 C45 -179.1(5) . . . . ?
C41 C40 C45 C44 1.7(8) . . . . ?
C39 C40 C45 C44 -177.1(5) . . . . ?
C43 C44 C45 C40 -1.2(8) . . . . ?
C51 C46 C47 C48 0.1(8) . . . . ?
N8 C46 C47 C48 178.8(5) . . . . ?
C46 C47 C48 C49 -0.7(8) . . . . ?
C47 C48 C49 O9 -179.1(5) . . . . ?
C47 C48 C49 C50 1.7(8) . . . . ?
O9 C49 C50 C51 178.8(5) . . . . ?
C48 C49 C50 C51 -1.9(8) . . . . ?
C49 C50 C51 C46 1.2(8) . . . . ?
C47 C46 C51 C50 -0.3(8) . . . . ?
N8 C46 C51 C50 -178.9(5) . . . . ?
O9 C52 C53 C57 -3.7(7) . . . . ?
O9 C52 C53 C54 175.4(4) . . . . ?
C57 C53 C54 C55 1.1(7) . . . . ?
C52 C53 C54 C55 -178.0(5) . . . . ?
C53 C54 C55 C56 -0.2(7) . . . . ?
C54 C55 C56 N9 -0.3(8) . . . . ?
C54 C53 C57 N9 -1.7(8) . . . . ?
C52 C53 C57 N9 177.4(5) . . . . ?
N10 C58 C59 C60 -1.6(8) . . . . ?
C58 C59 C60 C61 0.2(7) . . . . ?
C59 C60 C61 C62 0.7(7) . . . . ?
C59 C60 C61 C63 -177.2(5) . . . . ?
C60 C61 C62 N10 -0.3(8) . . . . ?
C63 C61 C62 N10 177.6(5) . . . . ?
C62 C61 C63 O10 -4.0(7) . . . . ?
C60 C61 C63 O10 173.8(5) . . . . ?
O10 C64 C65 C66 -178.9(5) . . . . ?
C69 C64 C65 C66 0.9(8) . . . . ?
C64 C65 C66 C67 -0.1(8) . . . . ?
C65 C66 C67 C68 -0.6(9) . . . . ?
C65 C66 C67 N11 179.2(5) . . . . ?
C66 C67 C68 C69 0.4(8) . . . . ?
N11 C67 C68 C69 -179.4(5) . . . . ?
C67 C68 C69 C64 0.4(9) . . . . ?
O10 C64 C69 C68 178.7(5) . . . . ?
C65 C64 C69 C68 -1.2(9) . . . . ?
C75 C70 C71 C72 2.1(8) . . . . ?
N12 C70 C71 C72 -179.5(5) . . . . ?
C70 C71 C72 C73 -1.7(8) . . . . ?
C71 C72 C73 C74 -0.2(8) . . . . ?
C71 C72 C73 C76 177.8(5) . . . . ?
C72 C73 C74 C75 1.7(8) . . . . ?
C76 C73 C74 C75 -176.3(5) . . . . ?
C71 C70 C75 C74 -0.6(8) . . . . ?
N12 C70 C75 C74 -179.1(5) . . . . ?
C73 C74 C75 C70 -1.3(8) . . . . ?
C74 C73 C76 O11 -14.2(8) . . . . ?
C72 C73 C76 O11 167.8(5) . . . . ?
C74 C73 C76 O12 163.4(5) . . . . ?
C72 C73 C76 O12 -14.6(7) . . . . ?
C4 C5 N1 N2 -175.7(5) . . . . ?
C6 C5 N1 N2 6.3(8) . . . . ?
C5 N1 N2 C8 178.3(5) . . . . ?
C9 C8 N2 N1 179.7(5) . . . . ?
C13 C8 N2 N1 2.2(9) . . . . ?
C17 C18 N3 C19 -0.9(8) . . . . ?
C17 C18 N3 Cd1 -177.0(4) . . . 1_545 ?
C15 C19 N3 C18 -1.5(8) . . . . ?
C15 C19 N3 Cd1 175.0(4) . . . 1_545 ?
C21 C20 N4 C24 -0.4(8) . . . . ?
C21 C20 N4 Cd2 -179.7(4) . . . . ?
C23 C24 N4 C20 -0.4(8) . . . . ?
C23 C24 N4 Cd2 178.9(4) . . . . ?
C28 C29 N5 N6 1.8(7) . . . . ?
C30 C29 N5 N6 -180.0(5) . . . . ?
C29 N5 N6 C32 179.7(4) . . . . ?
C33 C32 N6 N5 176.4(5) . . . . ?
C37 C32 N6 N5 -5.3(8) . . . . ?
C44 C43 N7 N8 175.7(5) . . . . ?
C42 C43 N7 N8 -3.2(7) . . . . ?
C43 N7 N8 C46 -178.7(4) . . . . ?
C47 C46 N8 N7 -179.8(5) . . . . ?
C51 C46 N8 N7 -1.1(7) . . . . ?
C55 C56 N9 C57 -0.2(7) . . . . ?
C55 C56 N9 Cd3 176.7(4) . . . 1_565 ?
C53 C57 N9 C56 1.2(7) . . . . ?
C53 C57 N9 Cd3 -175.7(4) . . . 1_565 ?
C59 C58 N10 C62 1.9(7) . . . . ?
C59 C58 N10 Cd2 176.3(4) . . . . ?
C61 C62 N10 C58 -1.0(8) . . . . ?
C61 C62 N10 Cd2 -175.5(4) . . . . ?
C66 C67 N11 N12 179.8(5) . . . . ?
C68 C67 N11 N12 -0.3(8) . . . . ?
C67 N11 N12 C70 -178.8(4) . . . . ?
C75 C70 N12 N11 176.5(5) . . . . ?
C71 C70 N12 N11 -2.0(7) . . . . ?
O2 C1 O1 Cd2 4.0(5) . . . . ?
C2 C1 O1 Cd2 -174.1(5) . . . . ?
O1 C1 O2 Cd2 -4.5(6) . . . . ?
C2 C1 O2 Cd2 173.7(4) . . . . ?
C10 C11 O3 C14 5.2(9) . . . . ?
C12 C11 O3 C14 -175.9(5) . . . . ?
C15 C14 O3 C11 165.1(5) . . . . ?
C27 C26 O4 C25 -174.9(5) . . . . ?
C31 C26 O4 C25 4.8(8) . . . . ?
C23 C25 O4 C26 170.9(4) . . . . ?
O6 C38 O5 Cd1 -0.5(6) . . . . ?
C35 C38 O5 Cd1 177.8(4) . . . . ?
O5 C38 O6 Cd1 0.5(6) . . . . ?
C35 C38 O6 Cd1 -177.8(4) . . . . ?
O8 C39 O7 Cd2 1.8(5) . . . . ?
C40 C39 O7 Cd2 -176.8(4) . . . . ?
O7 C39 O8 Cd2 -1.7(5) . . . . ?
C40 C39 O8 Cd2 176.9(4) . . . . ?
C50 C49 O9 C52 179.0(5) . . . . ?
C48 C49 O9 C52 -0.2(8) . . . . ?
C53 C52 O9 C49 -172.8(4) . . . . ?
C65 C64 O10 C63 -2.0(8) . . . . ?
C69 C64 O10 C63 178.2(5) . . . . ?
C61 C63 O10 C64 -170.6(4) . . . . ?
O12 C76 O11 Cd3 -2.5(5) . . . . ?
C73 C76 O11 Cd3 174.9(4) . . . . ?
O11 C76 O12 Cd3 2.8(5) . . . . ?
C73 C76 O12 Cd3 -174.7(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
C19 H19 O3 0.93 2.23 2.619(5) 104.6 .
C20 H20 O7 0.93 2.53 3.196(6) 128.9 .
C24 H24 O4 0.93 2.37 2.730(5) 102.6 .
C57 H57 O9 0.93 2.32 2.688(5) 103.2 .
C58 H58 O2 0.93 2.56 3.194(6) 125.3 .
C62 H62 O10 0.93 2.27 2.650(5) 103.8 .
C18 H18 O6 0.93 2.37 2.988(6) 123.9 2_545
C56 H56 O12 0.93 2.56 3.208(6) 127.1 5_767

_refine_diff_density_max         3.600
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.116

_shelxl_version_number           2013-2

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 1473982'
_audit_update_record             
;
2016-06-28 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H28 N6 O6 Zn, H2 O'
_chemical_formula_sum            'C38 H30 N6 O7 Zn'
_chemical_formula_weight         748.05

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'

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

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

_cell_length_a                   7.5244(15)
_cell_length_b                   34.353(7)
_cell_length_c                   6.3569(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1643.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3662
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      22.71

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.811
_shelx_estimated_absorpt_T_min   0.781
_shelx_estimated_absorpt_T_max   0.923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14567
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.371
_diffrn_reflns_theta_max         28.255
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4064
_reflns_number_gt                3103
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.707
_reflns_Friedel_fraction_max     1.001
_reflns_Friedel_fraction_full    1.000

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2005)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2003)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2003)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0623P)²+0.1603P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4064
_refine_ls_number_parameters     237
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.0000 1.02737(9) 0.0456(2) Uani 1 2 d S T P . .
C1 C 0.2790(8) 0.01701(13) 1.4070(7) 0.0610(13) Uani 1 1 d . . . . .
H1 H 0.2997 -0.0090 1.4384 0.073 Uiso 1 1 calc R U . . .
C2 C 0.1866(8) 0.03937(13) 1.5474(8) 0.0604(13) Uani 1 1 d . . . . .
H2 H 0.1431 0.0285 1.6710 0.072 Uiso 1 1 calc R U . . .
C3 C 0.1586(7) 0.07803(12) 1.5046(7) 0.0525(11) Uani 1 1 d . . . . .
H3 H 0.0977 0.0936 1.6000 0.063 Uiso 1 1 calc R U . . .
C4 C 0.2216(6) 0.09357(12) 1.3188(6) 0.0404(9) Uani 1 1 d . . . . .
C5 C 0.3117(6) 0.06916(11) 1.1847(6) 0.0427(10) Uani 1 1 d . . . . .
H5 H 0.3548 0.0793 1.0591 0.051 Uiso 1 1 calc R U . . .
C6 C 0.1987(7) 0.13612(11) 1.2697(6) 0.0462(11) Uani 1 1 d . . . . .
H6A H 0.0734 0.1426 1.2628 0.055 Uiso 1 1 calc R U . . .
H6B H 0.2532 0.1518 1.3790 0.055 Uiso 1 1 calc R U . . .
C7 C 0.2684(5) 0.18013(11) 0.9919(6) 0.0408(9) Uani 1 1 d . . . . .
C8 C 0.1851(7) 0.21135(12) 1.0883(7) 0.0474(10) Uani 1 1 d . . . . .
H8 H 0.1366 0.2087 1.2222 0.057 Uiso 1 1 calc R U . . .
C9 C 0.1750(7) 0.24648(12) 0.9825(8) 0.0512(11) Uani 1 1 d . . . . .
H9 H 0.1195 0.2676 1.0464 0.061 Uiso 1 1 calc R U . . .
C10 C 0.2462(6) 0.25076(12) 0.7833(9) 0.0495(12) Uani 1 1 d . . . . .
C11 C 0.3301(7) 0.21948(13) 0.6887(7) 0.0503(11) Uani 1 1 d . . . . .
H11 H 0.3792 0.2222 0.5553 0.060 Uiso 1 1 calc R U . . .
C12 C 0.3410(7) 0.18401(13) 0.7927(7) 0.0485(10) Uani 1 1 d . . . . .
H12 H 0.3968 0.1629 0.7288 0.058 Uiso 1 1 calc R U . . .
C13 C 0.2749(6) 0.33205(12) 0.4418(8) 0.0494(11) Uani 1 1 d . . . . .
C14 C 0.1884(7) 0.36317(12) 0.5380(7) 0.0504(10) Uani 1 1 d . . . . .
H14 H 0.1483 0.3611 0.6759 0.060 Uiso 1 1 calc R U . . .
C15 C 0.1627(7) 0.39758(12) 0.4245(6) 0.0439(10) Uani 1 1 d . . . . .
H15 H 0.1043 0.4186 0.4858 0.053 Uiso 1 1 calc R U . . .
C16 C 0.2253(6) 0.40014(11) 0.2188(6) 0.0368(9) Uani 1 1 d . . . . .
C17 C 0.3161(7) 0.36907(13) 0.1330(7) 0.0504(11) Uani 1 1 d . . . . .
H17 H 0.3608 0.3711 -0.0030 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3416(7) 0.33560(13) 0.2428(7) 0.0533(12) Uani 1 1 d . . . . .
H18 H 0.4044 0.3151 0.1826 0.064 Uiso 1 1 calc R U . . .
C19 C 0.1945(7) 0.43621(12) 0.0881(6) 0.0443(10) Uani 1 1 d . . . . .
N1 N 0.3406(6) 0.03157(9) 1.2257(5) 0.0484(9) Uani 1 1 d . . . . .
N2 N 0.2232(6) 0.28995(12) 0.6959(7) 0.0563(10) Uani 1 1 d . . . . .
N3 N 0.3031(6) 0.29356(12) 0.5356(7) 0.0590(10) Uani 1 1 d . . . . .
O1 O 0.2807(4) 0.14370(8) 1.0743(5) 0.0544(8) Uani 1 1 d . . . . .
O2 O 0.2561(5) 0.43800(10) -0.0903(5) 0.0669(10) Uani 1 1 d . . . . .
O3 O 0.0913(5) 0.46142(8) 0.1701(5) 0.0519(8) Uani 1 1 d . . . . .
O1W O 0.5000 0.5000 0.0262(9) 0.125(3) Uani 1 2 d S T P . .
H1W H 0.4961 0.5216 -0.0385 0.150 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.950(3) 3_546 ?
Zn1 O3 1.950(3) 4_556 ?
Zn1 N1 2.051(4) 2_655 ?
Zn1 N1 2.051(4) . ?
C1 N1 1.339(5) . ?
C1 C2 1.367(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(6) . ?
C4 C6 1.504(6) . ?
C5 N1 1.335(5) . ?
C5 H5 0.9300 . ?
C6 O1 1.411(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O1 1.360(5) . ?
C7 C8 1.385(6) . ?
C7 C12 1.386(6) . ?
C8 C9 1.384(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.384(6) . ?
C10 N2 1.467(6) . ?
C11 C12 1.389(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.366(7) . ?
C13 C14 1.393(6) . ?
C13 N3 1.466(6) . ?
C14 C15 1.398(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.393(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(6) . ?
C16 C19 1.510(5) . ?
C17 C18 1.359(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O2 1.226(5) . ?
C19 O3 1.275(5) . ?
N2 N3 1.190(5) . ?
O3 Zn1 1.951(3) 3_556 ?
O1W H1W 0.8499 . ?

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 O3 99.87(18) 3_546 4_556 ?
O3 Zn1 N1 104.03(13) 3_546 2_655 ?
O3 Zn1 N1 123.30(16) 4_556 2_655 ?
O3 Zn1 N1 123.30(16) 3_546 . ?
O3 Zn1 N1 104.03(13) 4_556 . ?
N1 Zn1 N1 104.1(2) 2_655 . ?
N1 C1 C2 121.8(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 119.5(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 117.7(4) . . ?
C5 C4 C6 121.3(4) . . ?
C3 C4 C6 120.9(4) . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
O1 C6 C4 108.2(3) . . ?
O1 C6 H6A 110.1 . . ?
C4 C6 H6A 110.1 . . ?
O1 C6 H6B 110.1 . . ?
C4 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
O1 C7 C8 125.0(4) . . ?
O1 C7 C12 114.4(4) . . ?
C8 C7 C12 120.5(4) . . ?
C9 C8 C7 119.0(4) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 N2 113.5(4) . . ?
C11 C10 N2 127.0(5) . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 119.7(4) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C18 C13 C14 120.6(4) . . ?
C18 C13 N3 113.8(4) . . ?
C14 C13 N3 125.5(4) . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 119.3(4) . . ?
C17 C16 C19 119.6(4) . . ?
C15 C16 C19 121.1(4) . . ?
C18 C17 C16 121.4(4) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C13 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
O2 C19 O3 125.0(4) . . ?
O2 C19 C16 119.5(4) . . ?
O3 C19 C16 115.2(4) . . ?
C5 N1 C1 118.2(4) . . ?
C5 N1 Zn1 119.1(3) . . ?
C1 N1 Zn1 122.3(3) . . ?
N3 N2 C10 111.1(4) . . ?
N2 N3 C13 111.7(4) . . ?
C7 O1 C6 118.6(3) . . ?
C19 O3 Zn1 114.4(3) . 3_556 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -1.3(9) . . . . ?
C1 C2 C3 C4 1.1(8) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
C2 C3 C4 C6 -178.0(5) . . . . ?
C3 C4 C5 N1 0.0(7) . . . . ?
C6 C4 C5 N1 177.5(4) . . . . ?
C5 C4 C6 O1 0.7(6) . . . . ?
C3 C4 C6 O1 178.1(4) . . . . ?
O1 C7 C8 C9 -177.1(5) . . . . ?
C12 C7 C8 C9 0.1(7) . . . . ?
C7 C8 C9 C10 0.1(7) . . . . ?
C8 C9 C10 C11 -0.5(7) . . . . ?
C8 C9 C10 N2 -180.0(4) . . . . ?
C9 C10 C11 C12 0.6(7) . . . . ?
N2 C10 C11 C12 180.0(5) . . . . ?
O1 C7 C12 C11 177.4(4) . . . . ?
C8 C7 C12 C11 0.0(7) . . . . ?
C10 C11 C12 C7 -0.3(7) . . . . ?
C18 C13 C14 C15 3.1(7) . . . . ?
N3 C13 C14 C15 -176.5(4) . . . . ?
C13 C14 C15 C16 -0.5(7) . . . . ?
C14 C15 C16 C17 -1.9(7) . . . . ?
C14 C15 C16 C19 177.8(4) . . . . ?
C15 C16 C17 C18 1.8(7) . . . . ?
C19 C16 C17 C18 -177.8(4) . . . . ?
C16 C17 C18 C13 0.8(8) . . . . ?
C14 C13 C18 C17 -3.3(7) . . . . ?
N3 C13 C18 C17 176.4(4) . . . . ?
C17 C16 C19 O2 -2.6(7) . . . . ?
C15 C16 C19 O2 177.8(4) . . . . ?
C17 C16 C19 O3 171.7(4) . . . . ?
C15 C16 C19 O3 -7.9(6) . . . . ?
C4 C5 N1 C1 -0.3(7) . . . . ?
C4 C5 N1 Zn1 -173.4(3) . . . . ?
C2 C1 N1 C5 0.9(8) . . . . ?
C2 C1 N1 Zn1 173.8(4) . . . . ?
C9 C10 N2 N3 172.2(4) . . . . ?
C11 C10 N2 N3 -7.2(7) . . . . ?
C10 N2 N3 C13 177.5(4) . . . . ?
C18 C13 N3 N2 -170.6(4) . . . . ?
C14 C13 N3 N2 9.0(7) . . . . ?
C8 C7 O1 C6 2.1(6) . . . . ?
C12 C7 O1 C6 -175.3(4) . . . . ?
C4 C6 O1 C7 176.5(4) . . . . ?
O2 C19 O3 Zn1 10.5(6) . . . 3_556 ?
C16 C19 O3 Zn1 -163.5(3) . . . 3_556 ?

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
C5 H5 O1 0.93 2.28 2.665(5) 104.1 .
O1W H1W O2 0.85 2.35 2.907(4) 123.8 2_665
C2 H2 O1W 0.93 2.41 3.339(7) 174.0 4_457

_refine_diff_density_max         0.520
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.063

_shelxl_version_number           2013-2

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

data_5
_database_code_depnum_ccdc_archive 'CCDC 1473983'
_audit_update_record             
;
2016-06-28 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C33 H24 N4 O7 Zn), 2(C2 H3 N), O'
_chemical_formula_sum            'C70 H54 N10 O15 Zn2'
_chemical_formula_weight         1405.97

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'

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

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

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

_cell_length_a                   17.396(4)
_cell_length_b                   18.376(4)
_cell_length_c                   10.149(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.65(3)
_cell_angle_gamma                90
_cell_volume                     3207.4(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3661
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      20.19

_exptl_crystal_description       flake
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.826
_shelx_estimated_absorpt_T_min   0.761
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32615
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.313
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             5648
_reflns_number_gt                3546
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2005)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2003)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2003)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
DELU instructions were used to make the geometrical configurations and
displacement parameters reasonable for atoms N5, C34, C35 and N2, C10, N3 C13. 
The C34-C35 bond distances of the solvent MeCN molecule was fixed to be 1.47 Angstroms.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0558P)²+1.6937P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5648
_refine_ls_number_parameters     442
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1424
_refine_ls_wR_factor_gt          0.1280
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.78368(3) 0.03143(3) 0.89854(4) 0.0668(2) Uani 1 1 d . . . . .
C1 C 0.8481(3) 0.1812(2) 0.8661(4) 0.0671(11) Uani 1 1 d . . . . .
H1 H 0.8803 0.1585 0.8132 0.081 Uiso 1 1 calc R U . . .
C2 C 0.8514(3) 0.2550(2) 0.8801(5) 0.0723(12) Uani 1 1 d . . . . .
H2 H 0.8859 0.2820 0.8381 0.087 Uiso 1 1 calc R U . . .
C3 C 0.8034(3) 0.2894(2) 0.9568(4) 0.0701(12) Uani 1 1 d . . . . .
H3 H 0.8057 0.3397 0.9677 0.084 Uiso 1 1 calc R U . . .
C4 C 0.7523(2) 0.2492(2) 1.0167(4) 0.0552(10) Uani 1 1 d . . . . .
C5 C 0.7533(2) 0.1749(2) 0.9999(3) 0.0561(10) Uani 1 1 d . . . . .
H5 H 0.7197 0.1468 1.0421 0.067 Uiso 1 1 calc R U . . .
C6 C 0.6967(2) 0.2843(2) 1.0968(4) 0.0632(11) Uani 1 1 d . . . . .
H6A H 0.7249 0.3149 1.1656 0.076 Uiso 1 1 calc R U . . .
H6B H 0.6599 0.3144 1.0397 0.076 Uiso 1 1 calc R U . . .
C7 C 0.6032(2) 0.2475(2) 1.2336(4) 0.0617(11) Uani 1 1 d . . . . .
C8 C 0.5864(2) 0.3181(2) 1.2676(4) 0.0683(12) Uani 1 1 d . . . . .
H8 H 0.6116 0.3572 1.2347 0.082 Uiso 1 1 calc R U . . .
C9 C 0.5319(3) 0.3296(3) 1.3510(4) 0.0752(13) Uani 1 1 d . . . . .
H9 H 0.5204 0.3769 1.3744 0.090 Uiso 1 1 calc R U . . .
C10 C 0.4949(3) 0.2730(3) 1.3990(4) 0.0673(11) Uani 1 1 d . U . . .
C11 C 0.5115(3) 0.2022(3) 1.3659(4) 0.0759(13) Uani 1 1 d . . . . .
H11 H 0.4862 0.1633 1.3994 0.091 Uiso 1 1 calc R U . . .
C12 C 0.5663(3) 0.1898(3) 1.2825(4) 0.0751(13) Uani 1 1 d . . . . .
H12 H 0.5779 0.1425 1.2596 0.090 Uiso 1 1 calc R U . . .
C13 C 0.3506(3) 0.2561(2) 1.6099(4) 0.0672(11) Uani 1 1 d . U . . .
C14 C 0.3364(3) 0.3246(3) 1.6585(5) 0.0784(13) Uani 1 1 d . . . . .
H14 H 0.3640 0.3648 1.6352 0.094 Uiso 1 1 calc R U . . .
C15 C 0.2814(3) 0.3327(2) 1.7412(5) 0.0729(12) Uani 1 1 d . . . . .
H15 H 0.2723 0.3787 1.7737 0.087 Uiso 1 1 calc R U . . .
C16 C 0.2395(2) 0.2747(2) 1.7772(4) 0.0603(11) Uani 1 1 d . . . . .
C17 C 0.2547(3) 0.2060(2) 1.7292(4) 0.0719(12) Uani 1 1 d . . . . .
H17 H 0.2273 0.1658 1.7528 0.086 Uiso 1 1 calc R U . . .
C18 C 0.3100(3) 0.1973(3) 1.6472(4) 0.0773(13) Uani 1 1 d . . . . .
H18 H 0.3202 0.1511 1.6166 0.093 Uiso 1 1 calc R U . . .
C19 C 0.1782(3) 0.2871(3) 1.8617(4) 0.0684(12) Uani 1 1 d . . . . .
C20 C 0.0859(3) 0.2293(3) 1.9752(5) 0.0861(15) Uani 1 1 d . . . . .
H20A H 0.0379 0.2442 1.9204 0.103 Uiso 1 1 calc R U . . .
H20B H 0.0991 0.2651 2.0451 0.103 Uiso 1 1 calc R U . . .
C21 C 0.0759(2) 0.1564(2) 2.0347(4) 0.0646(11) Uani 1 1 d . . . . .
C22 C 0.0110(3) 0.1424(3) 2.0962(4) 0.0788(13) Uani 1 1 d . . . . .
H22 H -0.0274 0.1776 2.0967 0.095 Uiso 1 1 calc R U . . .
C23 C 0.0042(3) 0.0763(3) 2.1560(5) 0.0851(14) Uani 1 1 d . . . . .
H23 H -0.0392 0.0657 2.1961 0.102 Uiso 1 1 calc R U . . .
C24 C 0.0618(3) 0.0267(3) 2.1555(5) 0.0854(15) Uani 1 1 d . . . . .
H24 H 0.0576 -0.0173 2.1990 0.102 Uiso 1 1 calc R U . . .
C25 C 0.1303(3) 0.1019(2) 2.0353(4) 0.0640(11) Uani 1 1 d . . . . .
H25 H 0.1729 0.1102 1.9919 0.077 Uiso 1 1 calc R U . . .
C26 C 0.7456(4) 0.0298(2) 0.6354(4) 0.0712(14) Uani 1 1 d . . . . .
C27 C 0.7035(3) 0.0138(2) 0.4994(4) 0.0631(12) Uani 1 1 d . . . . .
C28 C 0.6254(3) -0.0045(2) 0.4765(4) 0.0770(14) Uani 1 1 d . . . . .
H28 H 0.5977 -0.0079 0.5479 0.092 Uiso 1 1 calc R U . . .
C29 C 0.5882(3) -0.0178(3) 0.3488(4) 0.0882(15) Uani 1 1 d . . . . .
H29 H 0.5357 -0.0295 0.3347 0.106 Uiso 1 1 calc R U . . .
C30 C 0.6285(3) -0.0138(2) 0.2418(4) 0.0752(13) Uani 1 1 d . . . . .
H30 H 0.6033 -0.0230 0.1560 0.090 Uiso 1 1 calc R U . . .
C31 C 0.7069(3) 0.0043(2) 0.2634(3) 0.0582(11) Uani 1 1 d . . . . .
C32 C 0.7428(3) 0.01795(19) 0.3913(3) 0.0590(11) Uani 1 1 d . . . . .
H32 H 0.7952 0.0304 0.4053 0.071 Uiso 1 1 calc R U . . .
C33 C 0.7540(3) 0.0096(2) 0.1509(4) 0.0609(11) Uani 1 1 d . . . . .
N1 N 0.79993(19) 0.14060(17) 0.9261(3) 0.0568(8) Uani 1 1 d . . . . .
N2 N 0.4381(2) 0.2916(2) 1.4854(4) 0.0748(10) Uani 1 1 d . U . . .
N3 N 0.4068(2) 0.2375(2) 1.5237(4) 0.0719(10) Uani 1 1 d . U . . .
N4 N 0.1250(2) 0.03775(19) 2.0954(3) 0.0678(10) Uani 1 1 d . . . . .
O1 O 0.65719(18) 0.22900(15) 1.1551(3) 0.0751(8) Uani 1 1 d . . . . .
O2 O 0.1580(2) 0.34539(18) 1.8951(3) 0.0951(11) Uani 1 1 d . . . . .
O3 O 0.14721(17) 0.22419(16) 1.8953(3) 0.0765(9) Uani 1 1 d . . . . .
O4 O 0.7099(2) 0.01639(15) 0.7334(2) 0.0789(9) Uani 1 1 d . . . . .
O5 O 0.8122(2) 0.05511(17) 0.6486(3) 0.0808(10) Uani 1 1 d . . . . .
O6 O 0.8237(2) 0.0216(2) 0.1756(3) 0.0904(10) Uani 1 1 d . . . . .
O7 O 0.71726(17) 0.00369(15) 0.0320(2) 0.0670(8) Uani 1 1 d . . . . .
N5 N 0.9745(4) 0.1627(4) 0.6591(7) 0.170(3) Uani 1 1 d . U . . .
C34 C 1.0098(6) 0.1236(6) 0.6267(11) 0.190(4) Uani 1 1 d D U . . .
C35 C 1.0752(5) 0.0660(3) 0.5974(7) 0.164(3) Uani 1 1 d D U . . .
H35A H 1.0535 0.0337 0.5272 0.247 Uiso 1 1 calc R U . . .
H35B H 1.0924 0.0383 0.6766 0.247 Uiso 1 1 calc R U . . .
H35C H 1.1185 0.0916 0.5711 0.247 Uiso 1 1 calc R U . . .
O1W O 0.5567(9) 0.5175(8) 1.3873(18) 0.270(8) Uani 0.5 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
Zn1 O4 1.971(3) . ?
Zn1 O7 1.974(3) 1_556 ?
Zn1 N4 2.029(4) 3_658 ?
Zn1 N1 2.039(3) . ?
C1 N1 1.336(5) . ?
C1 C2 1.364(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.367(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 C6 1.499(5) . ?
C5 N1 1.341(4) . ?
C5 H5 0.9300 . ?
C6 O1 1.406(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O1 1.363(5) . ?
C7 C12 1.370(6) . ?
C7 C8 1.385(6) . ?
C8 C9 1.379(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.351(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(6) . ?
C10 N2 1.457(5) . ?
C11 C12 1.385(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.375(6) . ?
C13 C14 1.387(6) . ?
C13 N3 1.448(5) . ?
C14 C15 1.374(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.394(6) . ?
C16 C19 1.482(6) . ?
C17 C18 1.373(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O2 1.193(5) . ?
C19 O3 1.340(5) . ?
C20 O3 1.436(5) . ?
C20 C21 1.490(6) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C25 1.377(6) . ?
C21 C22 1.393(5) . ?
C22 C23 1.370(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.355(7) . ?
C23 H23 0.9300 . ?
C24 N4 1.349(5) . ?
C24 H24 0.9300 . ?
C25 N4 1.337(5) . ?
C25 H25 0.9300 . ?
C26 O5 1.237(6) . ?
C26 O4 1.274(5) . ?
C26 C27 1.491(6) . ?
C27 C32 1.379(5) . ?
C27 C28 1.385(6) . ?
C28 C29 1.380(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.380(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.376(5) . ?
C31 C33 1.506(5) . ?
C32 H32 0.9300 . ?
C33 O6 1.219(5) . ?
C33 O7 1.283(5) . ?
N2 N3 1.225(5) . ?
N4 Zn1 2.029(4) 3_658 ?
O7 Zn1 1.975(3) 1_554 ?
N5 C34 1.030(9) . ?
C34 C35 1.614(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O7 99.98(12) . 1_556 ?
O4 Zn1 N4 110.18(13) . 3_658 ?
O7 Zn1 N4 110.74(13) 1_556 3_658 ?
O4 Zn1 N1 108.29(12) . . ?
O7 Zn1 N1 104.06(12) 1_556 . ?
N4 Zn1 N1 121.36(14) 3_658 . ?
N1 C1 C2 121.8(4) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 117.4(4) . . ?
C3 C4 C6 121.6(4) . . ?
C5 C4 C6 121.0(4) . . ?
N1 C5 C4 123.7(4) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
O1 C6 C4 108.2(3) . . ?
O1 C6 H6A 110.1 . . ?
C4 C6 H6A 110.1 . . ?
O1 C6 H6B 110.1 . . ?
C4 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
O1 C7 C12 114.9(4) . . ?
O1 C7 C8 124.6(4) . . ?
C12 C7 C8 120.5(4) . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C10 C9 C8 120.8(4) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.5(4) . . ?
C9 C10 N2 116.1(4) . . ?
C11 C10 N2 123.5(4) . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C7 C12 C11 119.8(4) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C18 C13 C14 119.4(4) . . ?
C18 C13 N3 113.7(4) . . ?
C14 C13 N3 126.9(4) . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 121.8(4) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 118.3(4) . . ?
C15 C16 C19 119.5(4) . . ?
C17 C16 C19 122.2(4) . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C13 120.7(4) . . ?
C17 C18 H18 119.6 . . ?
C13 C18 H18 119.6 . . ?
O2 C19 O3 123.8(4) . . ?
O2 C19 C16 124.7(4) . . ?
O3 C19 C16 111.5(4) . . ?
O3 C20 C21 108.2(4) . . ?
O3 C20 H20A 110.1 . . ?
C21 C20 H20A 110.1 . . ?
O3 C20 H20B 110.1 . . ?
C21 C20 H20B 110.1 . . ?
H20A C20 H20B 108.4 . . ?
C25 C21 C22 117.8(4) . . ?
C25 C21 C20 122.2(4) . . ?
C22 C21 C20 120.0(4) . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C24 C23 C22 118.7(5) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
N4 C24 C23 123.6(5) . . ?
N4 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
N4 C25 C21 123.2(4) . . ?
N4 C25 H25 118.4 . . ?
C21 C25 H25 118.4 . . ?
O5 C26 O4 123.1(4) . . ?
O5 C26 C27 119.7(4) . . ?
O4 C26 C27 117.1(5) . . ?
C32 C27 C28 118.1(4) . . ?
C32 C27 C26 119.5(5) . . ?
C28 C27 C26 122.4(4) . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.6(5) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.4(4) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 119.2(4) . . ?
C32 C31 C33 118.8(4) . . ?
C30 C31 C33 122.0(4) . . ?
C31 C32 C27 122.1(4) . . ?
C31 C32 H32 119.0 . . ?
C27 C32 H32 119.0 . . ?
O6 C33 O7 123.2(4) . . ?
O6 C33 C31 119.6(4) . . ?
O7 C33 C31 117.2(4) . . ?
C1 N1 C5 117.8(3) . . ?
C1 N1 Zn1 124.8(3) . . ?
C5 N1 Zn1 117.1(3) . . ?
N3 N2 C10 112.0(4) . . ?
N2 N3 C13 111.9(4) . . ?
C25 N4 C24 117.1(4) . . ?
C25 N4 Zn1 117.3(3) . 3_658 ?
C24 N4 Zn1 125.4(3) . 3_658 ?
C7 O1 C6 119.3(3) . . ?
C19 O3 C20 116.6(4) . . ?
C26 O4 Zn1 107.8(3) . . ?
C33 O7 Zn1 111.3(3) . 1_554 ?
N5 C34 C35 170.5(15) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 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
N1 C1 C2 C3 -0.8(7) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C2 C3 C4 C5 1.8(6) . . . . ?
C2 C3 C4 C6 -177.6(4) . . . . ?
C3 C4 C5 N1 -1.6(6) . . . . ?
C6 C4 C5 N1 177.9(3) . . . . ?
C3 C4 C6 O1 -174.8(4) . . . . ?
C5 C4 C6 O1 5.7(5) . . . . ?
O1 C7 C8 C9 -178.3(4) . . . . ?
C12 C7 C8 C9 -0.2(7) . . . . ?
C7 C8 C9 C10 -0.1(7) . . . . ?
C8 C9 C10 C11 0.4(7) . . . . ?
C8 C9 C10 N2 -179.7(4) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
N2 C10 C11 C12 179.7(4) . . . . ?
O1 C7 C12 C11 178.6(4) . . . . ?
C8 C7 C12 C11 0.3(7) . . . . ?
C10 C11 C12 C7 0.0(7) . . . . ?
C18 C13 C14 C15 -1.0(7) . . . . ?
N3 C13 C14 C15 -179.1(4) . . . . ?
C13 C14 C15 C16 -0.2(7) . . . . ?
C14 C15 C16 C17 0.9(7) . . . . ?
C14 C15 C16 C19 -177.1(4) . . . . ?
C15 C16 C17 C18 -0.5(7) . . . . ?
C19 C16 C17 C18 177.6(4) . . . . ?
C16 C17 C18 C13 -0.8(7) . . . . ?
C14 C13 C18 C17 1.5(7) . . . . ?
N3 C13 C18 C17 179.8(4) . . . . ?
C15 C16 C19 O2 5.2(7) . . . . ?
C17 C16 C19 O2 -172.8(5) . . . . ?
C15 C16 C19 O3 -175.4(4) . . . . ?
C17 C16 C19 O3 6.6(6) . . . . ?
O3 C20 C21 C25 14.2(6) . . . . ?
O3 C20 C21 C22 -168.0(4) . . . . ?
C25 C21 C22 C23 0.9(7) . . . . ?
C20 C21 C22 C23 -177.0(5) . . . . ?
C21 C22 C23 C24 1.2(7) . . . . ?
C22 C23 C24 N4 -2.2(8) . . . . ?
C22 C21 C25 N4 -2.2(6) . . . . ?
C20 C21 C25 N4 175.7(4) . . . . ?
O5 C26 C27 C32 8.9(6) . . . . ?
O4 C26 C27 C32 -171.4(4) . . . . ?
O5 C26 C27 C28 -170.5(4) . . . . ?
O4 C26 C27 C28 9.3(6) . . . . ?
C32 C27 C28 C29 -0.4(7) . . . . ?
C26 C27 C28 C29 179.0(4) . . . . ?
C27 C28 C29 C30 0.7(7) . . . . ?
C28 C29 C30 C31 -0.4(7) . . . . ?
C29 C30 C31 C32 -0.2(7) . . . . ?
C29 C30 C31 C33 -180.0(4) . . . . ?
C30 C31 C32 C27 0.5(6) . . . . ?
C33 C31 C32 C27 -179.7(3) . . . . ?
C28 C27 C32 C31 -0.2(6) . . . . ?
C26 C27 C32 C31 -179.6(4) . . . . ?
C32 C31 C33 O6 4.3(6) . . . . ?
C30 C31 C33 O6 -175.9(4) . . . . ?
C32 C31 C33 O7 -173.2(3) . . . . ?
C30 C31 C33 O7 6.6(6) . . . . ?
C2 C1 N1 C5 1.1(6) . . . . ?
C2 C1 N1 Zn1 174.3(3) . . . . ?
C4 C5 N1 C1 0.1(6) . . . . ?
C4 C5 N1 Zn1 -173.6(3) . . . . ?
C9 C10 N2 N3 179.4(4) . . . . ?
C11 C10 N2 N3 -0.6(6) . . . . ?
C10 N2 N3 C13 179.8(3) . . . . ?
C18 C13 N3 N2 175.5(4) . . . . ?
C14 C13 N3 N2 -6.3(6) . . . . ?
C21 C25 N4 C24 1.2(6) . . . . ?
C21 C25 N4 Zn1 -173.9(3) . . . 3_658 ?
C23 C24 N4 C25 1.0(7) . . . . ?
C23 C24 N4 Zn1 175.8(4) . . . 3_658 ?
C12 C7 O1 C6 178.2(4) . . . . ?
C8 C7 O1 C6 -3.7(6) . . . . ?
C4 C6 O1 C7 179.8(3) . . . . ?
O2 C19 O3 C20 0.6(7) . . . . ?
C16 C19 O3 C20 -178.8(4) . . . . ?
C21 C20 O3 C19 -163.4(4) . . . . ?
O5 C26 O4 Zn1 -7.0(5) . . . . ?
C27 C26 O4 Zn1 173.3(3) . . . . ?
O6 C33 O7 Zn1 -8.8(5) . . . 1_554 ?
C31 C33 O7 Zn1 168.6(3) . . . 1_554 ?

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.050

_shelxl_version_number           2013-2

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1473984'
_audit_update_record             
;
2016-06-28 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C114 H84 Cd3 N18 O18'
_chemical_formula_sum            'C114 H84 Cd3 N18 O18'
_chemical_formula_weight         2331.19

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+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                   41.016(8)
_cell_length_b                   7.7837(16)
_cell_length_c                   33.699(7)
_cell_angle_alpha                90
_cell_angle_beta                 115.95(3)
_cell_angle_gamma                90
_cell_volume                     9674(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9988
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      28.29

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             4728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.738
_shelx_estimated_absorpt_T_min   0.809
_shelx_estimated_absorpt_T_max   0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45341
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.022
_diffrn_reflns_theta_max         28.321
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12032
_reflns_number_gt                9847
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2005)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 2003)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2003)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0406P)²+6.0224P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12032
_refine_ls_number_parameters     690
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0796
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.50043(2) 0.45839(2) 0.41855(2) 0.03475(5) Uani 1 1 d . . . . .
Cd2 Cd 1.0000 1.14696(3) 0.7500 0.03197(6) Uani 1 2 d S T P . .
C1 C 0.50148(4) 0.6628(3) 0.33597(5) 0.0344(4) Uani 1 1 d . . . . .
H1 H 0.4787 0.6118 0.3227 0.041 Uiso 1 1 calc R U . . .
C2 C 0.51243(5) 0.7639(3) 0.31083(6) 0.0366(4) Uani 1 1 d . . . . .
H2 H 0.4972 0.7817 0.2811 0.044 Uiso 1 1 calc R U . . .
C3 C 0.54625(5) 0.8392(3) 0.32987(6) 0.0365(4) Uani 1 1 d . . . . .
H3 H 0.5540 0.9080 0.3131 0.044 Uiso 1 1 calc R U . . .
C4 C 0.56855(4) 0.8111(2) 0.37434(6) 0.0308(4) Uani 1 1 d . . . . .
C5 C 0.55529(4) 0.7089(3) 0.39742(6) 0.0335(4) Uani 1 1 d . . . . .
H5 H 0.5699 0.6903 0.4273 0.040 Uiso 1 1 calc R U . . .
C6 C 0.60577(5) 0.8899(3) 0.39529(6) 0.0384(4) Uani 1 1 d . . . . .
H6A H 0.6193 0.8566 0.3791 0.046 Uiso 1 1 calc R U . . .
H6B H 0.6039 1.0142 0.3947 0.046 Uiso 1 1 calc R U . . .
C7 C 0.66011(4) 0.8662(3) 0.46299(6) 0.0336(4) Uani 1 1 d . . . . .
C8 C 0.68059(5) 0.9678(3) 0.44877(6) 0.0379(4) Uani 1 1 d . . . . .
H8 H 0.6702 1.0173 0.4208 0.045 Uiso 1 1 calc R U . . .
C9 C 0.71694(5) 0.9948(3) 0.47678(6) 0.0387(4) Uani 1 1 d . . . . .
H9 H 0.7308 1.0635 0.4675 0.046 Uiso 1 1 calc R U . . .
C10 C 0.73280(4) 0.9208(3) 0.51835(6) 0.0340(4) Uani 1 1 d . . . . .
C11 C 0.71217(5) 0.8158(3) 0.53185(6) 0.0414(5) Uani 1 1 d . . . . .
H11 H 0.7227 0.7639 0.5595 0.050 Uiso 1 1 calc R U . . .
C12 C 0.67615(5) 0.7890(3) 0.50419(6) 0.0427(5) Uani 1 1 d . . . . .
H12 H 0.6624 0.7182 0.5132 0.051 Uiso 1 1 calc R U . . .
C13 C 0.82037(5) 0.9316(3) 0.60913(6) 0.0342(4) Uani 1 1 d . . . . .
C14 C 0.84210(5) 1.0268(3) 0.59482(6) 0.0374(4) Uani 1 1 d . . . . .
H14 H 0.8327 1.0673 0.5660 0.045 Uiso 1 1 calc R U . . .
C15 C 0.87773(5) 1.0601(3) 0.62399(6) 0.0364(4) Uani 1 1 d . . . . .
H15 H 0.8922 1.1249 0.6147 0.044 Uiso 1 1 calc R U . . .
C16 C 0.89227(4) 0.9976(3) 0.66724(6) 0.0331(4) Uani 1 1 d . . . . .
C17 C 0.87080(5) 0.8997(3) 0.68059(6) 0.0398(4) Uani 1 1 d . . . . .
H17 H 0.8805 0.8551 0.7091 0.048 Uiso 1 1 calc R U . . .
C18 C 0.83479(5) 0.8675(3) 0.65168(6) 0.0423(5) Uani 1 1 d . . . . .
H18 H 0.8204 0.8026 0.6610 0.051 Uiso 1 1 calc R U . . .
C19 C 0.93066(5) 1.0426(3) 0.69878(6) 0.0401(5) Uani 1 1 d . . . . .
C20 C 0.57072(4) 0.3838(2) 0.47225(6) 0.0309(4) Uani 1 1 d . . . . .
C21 C 0.61019(4) 0.3752(2) 0.50388(5) 0.0295(4) Uani 1 1 d . . . . .
C22 C 0.62262(5) 0.4627(3) 0.54381(6) 0.0345(4) Uani 1 1 d . . . . .
H22 H 0.6062 0.5213 0.5511 0.041 Uiso 1 1 calc R U . . .
C23 C 0.65911(5) 0.4635(3) 0.57286(6) 0.0352(4) Uani 1 1 d . . . . .
H23 H 0.6673 0.5202 0.5998 0.042 Uiso 1 1 calc R U . . .
C24 C 0.68340(4) 0.3781(3) 0.56108(6) 0.0328(4) Uani 1 1 d . . . . .
C25 C 0.67124(5) 0.2909(3) 0.52159(6) 0.0401(5) Uani 1 1 d . . . . .
H25 H 0.6877 0.2340 0.5140 0.048 Uiso 1 1 calc R U . . .
C26 C 0.63448(5) 0.2880(3) 0.49306(6) 0.0376(4) Uani 1 1 d . . . . .
H26 H 0.6262 0.2272 0.4667 0.045 Uiso 1 1 calc R U . . .
C27 C 0.76920(5) 0.4351(3) 0.65211(6) 0.0361(4) Uani 1 1 d . . . . .
C28 C 0.78072(5) 0.5101(3) 0.69318(7) 0.0441(5) Uani 1 1 d . . . . .
H28 H 0.7638 0.5579 0.7014 0.053 Uiso 1 1 calc R U . . .
C29 C 0.81714(5) 0.5150(3) 0.72231(6) 0.0409(5) Uani 1 1 d . . . . .
H29 H 0.8248 0.5658 0.7499 0.049 Uiso 1 1 calc R U . . .
C30 C 0.84178(5) 0.4431(3) 0.70956(6) 0.0371(4) Uani 1 1 d . . . . .
C31 C 0.83045(5) 0.3655(3) 0.66874(6) 0.0465(5) Uani 1 1 d . . . . .
H31 H 0.8474 0.3164 0.6608 0.056 Uiso 1 1 calc R U . . .
C32 C 0.79424(5) 0.3606(3) 0.63989(6) 0.0427(5) Uani 1 1 d . . . . .
H32 H 0.7866 0.3080 0.6125 0.051 Uiso 1 1 calc R U . . .
C33 C 0.89312(5) 0.5081(3) 0.77809(6) 0.0420(5) Uani 1 1 d . . . . .
H33A H 0.8802 0.4636 0.7940 0.050 Uiso 1 1 calc R U . . .
H33B H 0.8913 0.6324 0.7773 0.050 Uiso 1 1 calc R U . . .
C34 C 0.93227(4) 0.4533(2) 0.80022(6) 0.0319(4) Uani 1 1 d . . . . .
C35 C 0.95367(5) 0.4834(3) 0.84480(6) 0.0338(4) Uani 1 1 d . . . . .
H35 H 0.9446 0.5446 0.8615 0.041 Uiso 1 1 calc R U . . .
C36 C 0.98871(5) 0.4203(3) 0.86378(6) 0.0341(4) Uani 1 1 d . . . . .
H36 H 1.0034 0.4373 0.8937 0.041 Uiso 1 1 calc R U . . .
C37 C 1.00168(4) 0.3323(2) 0.83827(5) 0.0321(4) Uani 1 1 d . . . . .
H37 H 1.0252 0.2897 0.8515 0.039 Uiso 1 1 calc R U . . .
C38 C 0.94745(4) 0.3664(3) 0.77683(6) 0.0343(4) Uani 1 1 d . . . . .
H38 H 0.9333 0.3486 0.7468 0.041 Uiso 1 1 calc R U . . .
C39 C 0.43070(4) 0.5414(2) 0.36481(5) 0.0299(4) Uani 1 1 d . . . . .
C40 C 0.39150(4) 0.5637(2) 0.33297(5) 0.0292(4) Uani 1 1 d . . . . .
C41 C 0.36850(5) 0.6587(3) 0.34447(6) 0.0367(4) Uani 1 1 d . . . . .
H41 H 0.3776 0.7151 0.3715 0.044 Uiso 1 1 calc R U . . .
C42 C 0.33188(5) 0.6704(3) 0.31587(6) 0.0403(5) Uani 1 1 d . . . . .
H42 H 0.3164 0.7327 0.3239 0.048 Uiso 1 1 calc R U . . .
C43 C 0.31854(4) 0.5892(3) 0.27529(6) 0.0323(4) Uani 1 1 d . . . . .
C44 C 0.34148(4) 0.4959(3) 0.26281(6) 0.0346(4) Uani 1 1 d . . . . .
H44 H 0.3325 0.4435 0.2353 0.042 Uiso 1 1 calc R U . . .
C45 C 0.37779(4) 0.4823(3) 0.29196(6) 0.0327(4) Uani 1 1 d . . . . .
H45 H 0.3932 0.4182 0.2841 0.039 Uiso 1 1 calc R U . . .
C46 C 0.23204(4) 0.5733(3) 0.18329(6) 0.0347(4) Uani 1 1 d . . . . .
C47 C 0.20868(5) 0.6600(3) 0.19653(6) 0.0398(5) Uani 1 1 d . . . . .
H47 H 0.2174 0.7070 0.2247 0.048 Uiso 1 1 calc R U . . .
C48 C 0.17263(5) 0.6754(3) 0.16760(6) 0.0408(5) Uani 1 1 d . . . . .
H48 H 0.1570 0.7341 0.1762 0.049 Uiso 1 1 calc R U . . .
C49 C 0.15939(4) 0.6042(3) 0.12572(6) 0.0340(4) Uani 1 1 d . . . . .
C50 C 0.18233(5) 0.5204(3) 0.11182(6) 0.0392(4) Uani 1 1 d . . . . .
H50 H 0.1736 0.4747 0.0835 0.047 Uiso 1 1 calc R U . . .
C51 C 0.21875(5) 0.5061(3) 0.14117(6) 0.0415(5) Uani 1 1 d . . . . .
H51 H 0.2345 0.4503 0.1323 0.050 Uiso 1 1 calc R U . . .
C52 C 0.10670(5) 0.5610(3) 0.05710(6) 0.0396(5) Uani 1 1 d . . . . .
H52A H 0.1074 0.4364 0.0577 0.047 Uiso 1 1 calc R U . . .
H52B H 0.1196 0.6013 0.0406 0.047 Uiso 1 1 calc R U . . .
C53 C 0.06806(4) 0.6232(2) 0.03576(5) 0.0304(4) Uani 1 1 d . . . . .
C54 C 0.04619(5) 0.5908(2) -0.00875(6) 0.0325(4) Uani 1 1 d . . . . .
H54 H 0.0549 0.5261 -0.0253 0.039 Uiso 1 1 calc R U . . .
C55 C 0.01147(5) 0.6561(2) -0.02786(6) 0.0332(4) Uani 1 1 d . . . . .
H55 H -0.0036 0.6360 -0.0575 0.040 Uiso 1 1 calc R U . . .
C56 C -0.00080(4) 0.7516(2) -0.00268(6) 0.0313(4) Uani 1 1 d . . . . .
H56 H -0.0242 0.7963 -0.0160 0.038 Uiso 1 1 calc R U . . .
C57 C 0.05350(4) 0.7178(2) 0.05874(5) 0.0316(4) Uani 1 1 d . . . . .
H57 H 0.0678 0.7383 0.0886 0.038 Uiso 1 1 calc R U . . .
N1 N 0.52233(4) 0.6345(2) 0.37901(5) 0.0337(3) Uani 1 1 d . . . . .
N2 N 0.77000(4) 0.9614(2) 0.54497(5) 0.0388(4) Uani 1 1 d . . . . .
N3 N 0.78300(4) 0.8927(2) 0.58212(5) 0.0402(4) Uani 1 1 d . . . . .
N4 N 0.72163(4) 0.3725(2) 0.58803(5) 0.0386(4) Uani 1 1 d . . . . .
N5 N 0.73130(4) 0.4405(2) 0.62473(5) 0.0423(4) Uani 1 1 d . . . . .
N6 N 0.98159(4) 0.3059(2) 0.79504(5) 0.0322(3) Uani 1 1 d . . . . .
N7 N 0.28057(4) 0.6120(2) 0.24794(5) 0.0384(4) Uani 1 1 d . . . . .
N8 N 0.26959(4) 0.5486(2) 0.21053(5) 0.0400(4) Uani 1 1 d . . . . .
N9 N 0.01965(4) 0.7821(2) 0.04018(5) 0.0312(3) Uani 1 1 d . . . . .
O1 O 0.62392(3) 0.8320(2) 0.43947(4) 0.0436(3) Uani 1 1 d . . . . .
O2 O 0.94690(4) 0.9622(2) 0.73408(5) 0.0515(4) Uani 1 1 d . . . . .
O3 O 0.94514(4) 1.1646(3) 0.68806(5) 0.0640(5) Uani 1 1 d . . . . .
O4 O 0.55218(3) 0.49763(19) 0.47988(4) 0.0382(3) Uani 1 1 d . . . . .
O5 O 0.55771(3) 0.28484(19) 0.43979(4) 0.0430(3) Uani 1 1 d . . . . .
O6 O 0.87844(3) 0.4409(2) 0.73497(5) 0.0568(5) Uani 1 1 d . . . . .
O7 O 0.44487(3) 0.63769(19) 0.39775(4) 0.0422(3) Uani 1 1 d . . . . .
O8 O 0.44794(3) 0.42267(19) 0.35691(4) 0.0375(3) Uani 1 1 d . . . . .
O9 O 0.12303(3) 0.6268(2) 0.10054(4) 0.0476(4) 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 O4 2.2430(15) . ?
Cd1 O8 2.2613(15) . ?
Cd1 N9 2.3447(15) 4_545 ?
Cd1 N1 2.3471(16) . ?
Cd1 O7 2.4971(15) . ?
Cd1 O5 2.5267(15) . ?
Cd1 C39 2.7100(19) . ?
Cd1 C20 2.7124(19) . ?
Cd2 O3 2.3082(18) . ?
Cd2 O3 2.3084(18) 2_756 ?
Cd2 N6 2.3254(15) 1_565 ?
Cd2 N6 2.3254(15) 2_766 ?
Cd2 O2 2.4651(16) 2_756 ?
Cd2 O2 2.4652(17) . ?
Cd2 C19 2.726(2) 2_756 ?
Cd2 C19 2.726(2) . ?
C1 N1 1.341(2) . ?
C1 C2 1.368(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(3) . ?
C4 C6 1.504(2) . ?
C5 N1 1.346(2) . ?
C5 H5 0.9300 . ?
C6 O1 1.415(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O1 1.369(2) . ?
C7 C8 1.383(3) . ?
C7 C12 1.387(3) . ?
C8 C9 1.388(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(3) . ?
C10 N2 1.426(2) . ?
C11 C12 1.375(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.383(3) . ?
C13 C14 1.397(3) . ?
C13 N3 1.431(2) . ?
C14 C15 1.383(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.380(3) . ?
C16 C19 1.505(2) . ?
C17 C18 1.391(3) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O2 1.248(3) . ?
C19 O3 1.254(3) . ?
C20 O5 1.251(2) . ?
C20 O4 1.265(2) . ?
C20 C21 1.501(2) . ?
C21 C26 1.380(3) . ?
C21 C22 1.391(2) . ?
C22 C23 1.384(2) . ?
C22 H22 0.9300 . ?
C23 C24 1.392(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(3) . ?
C24 N4 1.428(2) . ?
C25 C26 1.389(2) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.381(3) . ?
C27 C32 1.390(3) . ?
C27 N5 1.419(2) . ?
C28 C29 1.383(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(3) . ?
C29 H29 0.9300 . ?
C30 O6 1.367(2) . ?
C30 C31 1.383(3) . ?
C31 C32 1.374(3) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 O6 1.408(2) . ?
C33 C34 1.506(2) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C38 1.377(3) . ?
C34 C35 1.389(2) . ?
C35 C36 1.382(2) . ?
C35 H35 0.9300 . ?
C36 C37 1.375(3) . ?
C36 H36 0.9300 . ?
C37 N6 1.339(2) . ?
C37 H37 0.9300 . ?
C38 N6 1.344(2) . ?
C38 H38 0.9300 . ?
C39 O7 1.252(2) . ?
C39 O8 1.261(2) . ?
C39 C40 1.502(2) . ?
C40 C41 1.381(3) . ?
C40 C45 1.395(2) . ?
C41 C42 1.388(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.384(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.391(3) . ?
C43 N7 1.432(2) . ?
C44 C45 1.383(2) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C51 1.382(3) . ?
C46 C47 1.395(3) . ?
C46 N8 1.419(2) . ?
C47 C48 1.375(2) . ?
C47 H47 0.9300 . ?
C48 C49 1.387(3) . ?
C48 H48 0.9300 . ?
C49 O9 1.367(2) . ?
C49 C50 1.384(3) . ?
C50 C51 1.389(2) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C52 O9 1.413(2) . ?
C52 C53 1.505(2) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C57 1.380(2) . ?
C53 C54 1.393(2) . ?
C54 C55 1.378(2) . ?
C54 H54 0.9300 . ?
C55 C56 1.378(3) . ?
C55 H55 0.9300 . ?
C56 N9 1.336(2) . ?
C56 H56 0.9300 . ?
C57 N9 1.345(2) . ?
C57 H57 0.9300 . ?
N2 N3 1.247(2) . ?
N4 N5 1.240(2) . ?
N6 Cd2 2.3255(15) 1_545 ?
N7 N8 1.240(2) . ?
N9 Cd1 2.3448(15) 4 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O8 179.13(5) . . ?
O4 Cd1 N9 88.25(5) . 4_545 ?
O8 Cd1 N9 91.86(5) . 4_545 ?
O4 Cd1 N1 90.04(5) . . ?
O8 Cd1 N1 89.85(5) . . ?
N9 Cd1 N1 178.25(5) 4_545 . ?
O4 Cd1 O7 124.19(5) . . ?
O8 Cd1 O7 54.95(5) . . ?
N9 Cd1 O7 88.81(5) 4_545 . ?
N1 Cd1 O7 92.48(5) . . ?
O4 Cd1 O5 54.84(5) . . ?
O8 Cd1 O5 126.01(5) . . ?
N9 Cd1 O5 92.49(5) 4_545 . ?
N1 Cd1 O5 86.20(5) . . ?
O7 Cd1 O5 178.33(5) . . ?
O4 Cd1 C39 151.61(6) . . ?
O8 Cd1 C39 27.53(5) . . ?
N9 Cd1 C39 89.65(5) 4_545 . ?
N1 Cd1 C39 92.04(5) . . ?
O7 Cd1 C39 27.43(5) . . ?
O5 Cd1 C39 153.55(5) . . ?
O4 Cd1 C20 27.55(5) . . ?
O8 Cd1 C20 153.29(6) . . ?
N9 Cd1 C20 91.48(5) 4_545 . ?
N1 Cd1 C20 86.82(5) . . ?
O7 Cd1 C20 151.64(5) . . ?
O5 Cd1 C20 27.33(5) . . ?
C39 Cd1 C20 178.52(6) . . ?
O3 Cd2 O3 173.18(11) . 2_756 ?
O3 Cd2 N6 95.29(6) . 1_565 ?
O3 Cd2 N6 81.06(5) 2_756 1_565 ?
O3 Cd2 N6 81.06(5) . 2_766 ?
O3 Cd2 N6 95.29(6) 2_756 2_766 ?
N6 Cd2 N6 115.71(8) 1_565 2_766 ?
O3 Cd2 O2 130.56(6) . 2_756 ?
O3 Cd2 O2 54.48(6) 2_756 2_756 ?
N6 Cd2 O2 132.58(5) 1_565 2_756 ?
N6 Cd2 O2 86.80(5) 2_766 2_756 ?
O3 Cd2 O2 54.48(6) . . ?
O3 Cd2 O2 130.56(6) 2_756 . ?
N6 Cd2 O2 86.80(5) 1_565 . ?
N6 Cd2 O2 132.58(5) 2_766 . ?
O2 Cd2 O2 108.63(7) 2_756 . ?
O3 Cd2 C19 157.57(7) . 2_756 ?
O3 Cd2 C19 27.26(6) 2_756 2_756 ?
N6 Cd2 C19 106.97(6) 1_565 2_756 ?
N6 Cd2 C19 91.45(6) 2_766 2_756 ?
O2 Cd2 C19 27.22(6) 2_756 2_756 ?
O2 Cd2 C19 122.78(6) . 2_756 ?
O3 Cd2 C19 27.26(7) . . ?
O3 Cd2 C19 157.57(7) 2_756 . ?
N6 Cd2 C19 91.45(6) 1_565 . ?
N6 Cd2 C19 106.98(6) 2_766 . ?
O2 Cd2 C19 122.79(6) 2_756 . ?
O2 Cd2 C19 27.22(6) . . ?
C19 Cd2 C19 145.32(10) 2_756 . ?
N1 C1 C2 122.51(16) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.50(16) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 119.25(18) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 117.57(16) . . ?
C5 C4 C6 122.68(16) . . ?
C3 C4 C6 119.75(17) . . ?
N1 C5 C4 123.51(16) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
O1 C6 C4 108.82(16) . . ?
O1 C6 H6A 109.9 . . ?
C4 C6 H6A 109.9 . . ?
O1 C6 H6B 109.9 . . ?
C4 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
O1 C7 C8 125.44(17) . . ?
O1 C7 C12 114.51(17) . . ?
C8 C7 C12 120.05(16) . . ?
C7 C8 C9 119.04(18) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 120.94(18) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 119.49(16) . . ?
C9 C10 N2 116.32(17) . . ?
C11 C10 N2 124.19(17) . . ?
C12 C11 C10 119.70(18) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C7 120.75(19) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C18 C13 C14 120.08(16) . . ?
C18 C13 N3 115.86(17) . . ?
C14 C13 N3 124.06(17) . . ?
C15 C14 C13 119.31(17) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 120.78(18) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 119.32(16) . . ?
C17 C16 C19 121.18(17) . . ?
C15 C16 C19 119.48(18) . . ?
C16 C17 C18 120.31(17) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.17(19) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
O2 C19 O3 122.13(18) . . ?
O2 C19 C16 120.9(2) . . ?
O3 C19 C16 116.98(18) . . ?
O2 C19 Cd2 64.66(11) . . ?
O3 C19 Cd2 57.47(10) . . ?
C16 C19 Cd2 174.44(16) . . ?
O5 C20 O4 123.01(16) . . ?
O5 C20 C21 120.57(17) . . ?
O4 C20 C21 116.41(16) . . ?
O5 C20 Cd1 68.04(10) . . ?
O4 C20 Cd1 55.10(8) . . ?
C21 C20 Cd1 170.05(13) . . ?
C26 C21 C22 119.69(15) . . ?
C26 C21 C20 120.90(16) . . ?
C22 C21 C20 119.34(16) . . ?
C23 C22 C21 120.77(17) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 118.90(17) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 120.59(16) . . ?
C25 C24 N4 115.55(17) . . ?
C23 C24 N4 123.85(16) . . ?
C24 C25 C26 120.05(18) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 119.97(17) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C28 C27 C32 120.03(16) . . ?
C28 C27 N5 115.83(17) . . ?
C32 C27 N5 124.14(17) . . ?
C27 C28 C29 120.82(18) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 118.62(18) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
O6 C30 C29 124.43(17) . . ?
O6 C30 C31 114.61(17) . . ?
C29 C30 C31 120.96(16) . . ?
C32 C31 C30 120.30(18) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C27 119.26(18) . . ?
C31 C32 H32 120.4 . . ?
C27 C32 H32 120.4 . . ?
O6 C33 C34 106.71(16) . . ?
O6 C33 H33A 110.4 . . ?
C34 C33 H33A 110.4 . . ?
O6 C33 H33B 110.4 . . ?
C34 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
C38 C34 C35 118.15(16) . . ?
C38 C34 C33 120.46(16) . . ?
C35 C34 C33 121.36(17) . . ?
C36 C35 C34 118.56(17) . . ?
C36 C35 H35 120.7 . . ?
C34 C35 H35 120.7 . . ?
C37 C36 C35 119.71(16) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
N6 C37 C36 122.31(16) . . ?
N6 C37 H37 118.8 . . ?
C36 C37 H37 118.8 . . ?
N6 C38 C34 123.53(16) . . ?
N6 C38 H38 118.2 . . ?
C34 C38 H38 118.2 . . ?
O7 C39 O8 122.72(15) . . ?
O7 C39 C40 120.04(17) . . ?
O8 C39 C40 117.23(15) . . ?
O7 C39 Cd1 66.77(9) . . ?
O8 C39 Cd1 56.01(8) . . ?
C40 C39 Cd1 172.56(13) . . ?
C41 C40 C45 119.50(15) . . ?
C41 C40 C39 120.69(16) . . ?
C45 C40 C39 119.77(16) . . ?
C40 C41 C42 120.33(17) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 119.72(18) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.67(16) . . ?
C42 C43 N7 115.34(17) . . ?
C44 C43 N7 123.98(16) . . ?
C45 C44 C43 119.05(17) . . ?
C45 C44 H44 120.5 . . ?
C43 C44 H44 120.5 . . ?
C44 C45 C40 120.70(17) . . ?
C44 C45 H45 119.6 . . ?
C40 C45 H45 119.6 . . ?
C51 C46 C47 119.63(16) . . ?
C51 C46 N8 116.21(17) . . ?
C47 C46 N8 124.16(17) . . ?
C48 C47 C46 119.43(17) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C47 C48 C49 120.50(18) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
O9 C49 C50 124.72(16) . . ?
O9 C49 C48 114.53(17) . . ?
C50 C49 C48 120.75(16) . . ?
C49 C50 C51 118.38(17) . . ?
C49 C50 H50 120.8 . . ?
C51 C50 H50 120.8 . . ?
C46 C51 C50 121.28(18) . . ?
C46 C51 H51 119.4 . . ?
C50 C51 H51 119.4 . . ?
O9 C52 C53 107.52(15) . . ?
O9 C52 H52A 110.2 . . ?
C53 C52 H52A 110.2 . . ?
O9 C52 H52B 110.2 . . ?
C53 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
C57 C53 C54 117.91(15) . . ?
C57 C53 C52 121.83(15) . . ?
C54 C53 C52 120.23(17) . . ?
C55 C54 C53 118.89(17) . . ?
C55 C54 H54 120.6 . . ?
C53 C54 H54 120.6 . . ?
C54 C55 C56 119.50(16) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
N9 C56 C55 122.41(15) . . ?
N9 C56 H56 118.8 . . ?
C55 C56 H56 118.8 . . ?
N9 C57 C53 123.35(15) . . ?
N9 C57 H57 118.3 . . ?
C53 C57 H57 118.3 . . ?
C1 N1 C5 117.66(16) . . ?
C1 N1 Cd1 119.25(12) . . ?
C5 N1 Cd1 123.09(12) . . ?
N3 N2 C10 113.97(17) . . ?
N2 N3 C13 114.61(17) . . ?
N5 N4 C24 113.82(16) . . ?
N4 N5 C27 114.62(16) . . ?
C37 N6 C38 117.71(16) . . ?
C37 N6 Cd2 124.81(12) . 1_545 ?
C38 N6 Cd2 117.34(12) . 1_545 ?
N8 N7 C43 114.44(16) . . ?
N7 N8 C46 114.32(16) . . ?
C56 N9 C57 117.93(16) . . ?
C56 N9 Cd1 121.87(11) . 4 ?
C57 N9 Cd1 120.05(11) . 4 ?
C7 O1 C6 119.02(15) . . ?
C19 O2 Cd2 88.12(13) . . ?
C19 O3 Cd2 95.26(13) . . ?
C20 O4 Cd1 97.35(10) . . ?
C20 O5 Cd1 84.63(11) . . ?
C30 O6 C33 119.91(15) . . ?
C39 O7 Cd1 85.80(11) . . ?
C39 O8 Cd1 96.45(10) . . ?
C49 O9 C52 119.36(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.6(3) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C2 C3 C4 C6 178.86(18) . . . . ?
C3 C4 C5 N1 0.7(3) . . . . ?
C6 C4 C5 N1 -178.61(18) . . . . ?
C5 C4 C6 O1 3.7(3) . . . . ?
C3 C4 C6 O1 -175.62(17) . . . . ?
O1 C7 C8 C9 178.31(19) . . . . ?
C12 C7 C8 C9 -1.8(3) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C8 C9 C10 N2 -178.04(18) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
N2 C10 C11 C12 177.9(2) . . . . ?
C10 C11 C12 C7 -0.3(3) . . . . ?
O1 C7 C12 C11 -178.33(19) . . . . ?
C8 C7 C12 C11 1.8(3) . . . . ?
C18 C13 C14 C15 -1.9(3) . . . . ?
N3 C13 C14 C15 178.62(19) . . . . ?
C13 C14 C15 C16 1.0(3) . . . . ?
C14 C15 C16 C17 0.8(3) . . . . ?
C14 C15 C16 C19 -177.35(18) . . . . ?
C15 C16 C17 C18 -1.7(3) . . . . ?
C19 C16 C17 C18 176.44(19) . . . . ?
C14 C13 C18 C17 1.0(3) . . . . ?
N3 C13 C18 C17 -179.44(19) . . . . ?
C16 C17 C18 C13 0.8(3) . . . . ?
C17 C16 C19 O2 16.8(3) . . . . ?
C15 C16 C19 O2 -165.04(19) . . . . ?
C17 C16 C19 O3 -162.5(2) . . . . ?
C15 C16 C19 O3 15.7(3) . . . . ?
O5 C20 C21 C26 14.8(3) . . . . ?
O4 C20 C21 C26 -163.70(18) . . . . ?
O5 C20 C21 C22 -168.00(18) . . . . ?
O4 C20 C21 C22 13.5(3) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?
C20 C21 C22 C23 -177.13(18) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C22 C23 C24 C25 -1.4(3) . . . . ?
C22 C23 C24 N4 179.03(19) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
N4 C24 C25 C26 179.73(19) . . . . ?
C22 C21 C26 C25 -1.4(3) . . . . ?
C20 C21 C26 C25 175.80(18) . . . . ?
C24 C25 C26 C21 1.3(3) . . . . ?
C32 C27 C28 C29 1.1(3) . . . . ?
N5 C27 C28 C29 -178.8(2) . . . . ?
C27 C28 C29 C30 -0.1(3) . . . . ?
C28 C29 C30 O6 179.3(2) . . . . ?
C28 C29 C30 C31 -0.8(3) . . . . ?
O6 C30 C31 C32 -179.4(2) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C30 C31 C32 C27 0.3(4) . . . . ?
C28 C27 C32 C31 -1.2(3) . . . . ?
N5 C27 C32 C31 178.8(2) . . . . ?
O6 C33 C34 C38 4.7(3) . . . . ?
O6 C33 C34 C35 -173.10(18) . . . . ?
C38 C34 C35 C36 -1.9(3) . . . . ?
C33 C34 C35 C36 175.92(19) . . . . ?
C34 C35 C36 C37 1.0(3) . . . . ?
C35 C36 C37 N6 0.6(3) . . . . ?
C35 C34 C38 N6 1.5(3) . . . . ?
C33 C34 C38 N6 -176.37(19) . . . . ?
O7 C39 C40 C41 -15.9(3) . . . . ?
O8 C39 C40 C41 163.57(18) . . . . ?
O7 C39 C40 C45 166.58(18) . . . . ?
O8 C39 C40 C45 -14.0(3) . . . . ?
C45 C40 C41 C42 1.3(3) . . . . ?
C39 C40 C41 C42 -176.27(18) . . . . ?
C40 C41 C42 C43 -1.3(3) . . . . ?
C41 C42 C43 C44 -0.1(3) . . . . ?
C41 C42 C43 N7 -178.86(19) . . . . ?
C42 C43 C44 C45 1.4(3) . . . . ?
N7 C43 C44 C45 -179.97(18) . . . . ?
C43 C44 C45 C40 -1.3(3) . . . . ?
C41 C40 C45 C44 0.0(3) . . . . ?
C39 C40 C45 C44 177.60(17) . . . . ?
C51 C46 C47 C48 0.8(3) . . . . ?
N8 C46 C47 C48 -179.5(2) . . . . ?
C46 C47 C48 C49 0.6(3) . . . . ?
C47 C48 C49 O9 179.2(2) . . . . ?
C47 C48 C49 C50 -1.8(3) . . . . ?
O9 C49 C50 C51 -179.6(2) . . . . ?
C48 C49 C50 C51 1.4(3) . . . . ?
C47 C46 C51 C50 -1.2(3) . . . . ?
N8 C46 C51 C50 179.1(2) . . . . ?
C49 C50 C51 C46 0.1(3) . . . . ?
O9 C52 C53 C57 -3.6(3) . . . . ?
O9 C52 C53 C54 174.20(17) . . . . ?
C57 C53 C54 C55 0.9(3) . . . . ?
C52 C53 C54 C55 -177.01(18) . . . . ?
C53 C54 C55 C56 0.0(3) . . . . ?
C54 C55 C56 N9 -0.8(3) . . . . ?
C54 C53 C57 N9 -1.1(3) . . . . ?
C52 C53 C57 N9 176.82(18) . . . . ?
C2 C1 N1 C5 -0.4(3) . . . . ?
C2 C1 N1 Cd1 179.99(14) . . . . ?
C4 C5 N1 C1 -0.3(3) . . . . ?
C4 C5 N1 Cd1 179.30(14) . . . . ?
C9 C10 N2 N3 179.63(18) . . . . ?
C11 C10 N2 N3 0.5(3) . . . . ?
C10 N2 N3 C13 179.73(16) . . . . ?
C18 C13 N3 N2 175.42(19) . . . . ?
C14 C13 N3 N2 -5.1(3) . . . . ?
C25 C24 N4 N5 -174.60(19) . . . . ?
C23 C24 N4 N5 5.0(3) . . . . ?
C24 N4 N5 C27 179.58(17) . . . . ?
C28 C27 N5 N4 179.9(2) . . . . ?
C32 C27 N5 N4 0.0(3) . . . . ?
C36 C37 N6 C38 -1.0(3) . . . . ?
C36 C37 N6 Cd2 -176.63(14) . . . 1_545 ?
C34 C38 N6 C37 0.0(3) . . . . ?
C34 C38 N6 Cd2 175.93(15) . . . 1_545 ?
C42 C43 N7 N8 175.11(19) . . . . ?
C44 C43 N7 N8 -3.6(3) . . . . ?
C43 N7 N8 C46 -179.23(16) . . . . ?
C51 C46 N8 N7 179.41(19) . . . . ?
C47 C46 N8 N7 -0.3(3) . . . . ?
C55 C56 N9 C57 0.7(3) . . . . ?
C55 C56 N9 Cd1 176.27(14) . . . 4 ?
C53 C57 N9 C56 0.3(3) . . . . ?
C53 C57 N9 Cd1 -175.38(14) . . . 4 ?
C8 C7 O1 C6 6.3(3) . . . . ?
C12 C7 O1 C6 -173.57(18) . . . . ?
C4 C6 O1 C7 170.24(16) . . . . ?
O3 C19 O2 Cd2 -1.1(2) . . . . ?
C16 C19 O2 Cd2 179.68(16) . . . . ?
O2 C19 O3 Cd2 1.2(2) . . . . ?
C16 C19 O3 Cd2 -179.57(14) . . . . ?
O5 C20 O4 Cd1 -4.5(2) . . . . ?
C21 C20 O4 Cd1 173.96(13) . . . . ?
O4 C20 O5 Cd1 3.98(18) . . . . ?
C21 C20 O5 Cd1 -174.42(16) . . . . ?
C29 C30 O6 C33 3.1(3) . . . . ?
C31 C30 O6 C33 -176.8(2) . . . . ?
C34 C33 O6 C30 168.22(19) . . . . ?
O8 C39 O7 Cd1 -2.75(18) . . . . ?
C40 C39 O7 Cd1 176.64(15) . . . . ?
O7 C39 O8 Cd1 3.05(19) . . . . ?
C40 C39 O8 Cd1 -176.36(13) . . . . ?
C50 C49 O9 C52 0.3(3) . . . . ?
C48 C49 O9 C52 179.36(19) . . . . ?
C53 C52 O9 C49 -173.20(17) . . . . ?

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
C1 H1 O8 0.93 2.52 3.189(2) 128.9 .
C5 H5 O1 0.93 2.35 2.713(2) 103.2 .
C38 H38 O6 0.93 2.23 2.616(2) 104.3 .
C57 H57 O9 0.93 2.29 2.665(2) 103.5 .
C37 H37 O3 0.93 2.37 2.991(2) 123.9 2_746
C56 H56 O4 0.93 2.55 3.181(2) 125.8 4

_refine_diff_density_max         1.638
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.067

_shelxl_version_number           2013-2

