# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_T
_database_code_depnum_ccdc_archive 'CCDC 1423960'
_audit_update_record             
;
2015-12-17 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' [Zn2(5-Me-1,3-BDC)2(bimpa)2]n'
_chemical_formula_sum            'C54 H42 N10 O8 Zn2'
_chemical_formula_weight         1089.71

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

_cell_length_a                   11.616(4)
_cell_length_b                   11.825(4)
_cell_length_c                   36.389(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4998(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.4055
_cell_measurement_theta_max      24.503

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.026
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'Bruker ApexII'
_diffrn_detector_area_resol_mean 'phi and omega scans'
_diffrn_reflns_number            42502
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.119
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8629
_reflns_number_gt                7713
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.782
_reflns_Friedel_fraction_max     0.953
_reflns_Friedel_fraction_full    0.995

_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'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          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)+(0.0689P)²+13.3369P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3041 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.044(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8629
_refine_ls_number_parameters     668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1508
_refine_ls_wR_factor_gt          0.1393
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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 0.12606(10) 0.12034(11) 0.68908(3) 0.0310(3) Uani 1 1 d . . . . .
Zn2 Zn 0.39495(10) 0.11762(11) 0.93622(3) 0.0313(3) Uani 1 1 d . . . . .
O1 O 0.2368(7) 0.0331(7) 0.71784(18) 0.0385(18) Uani 1 1 d . . . . .
O2 O 0.1783(7) 0.1317(7) 0.7660(2) 0.048(2) Uani 1 1 d . . . . .
O3 O 0.3578(7) 0.0660(7) 0.88576(18) 0.0425(19) Uani 1 1 d . . . . .
O4 O 0.4903(8) -0.0661(7) 0.8938(2) 0.052(2) Uani 1 1 d . . . . .
O5 O 0.1599(7) 0.0802(7) 0.63708(18) 0.0422(19) Uani 1 1 d . . . . .
O6 O 0.3034(8) 0.2013(8) 0.6463(2) 0.048(2) Uani 1 1 d . . . . .
O7 O 0.1868(7) -0.0077(7) 0.46614(19) 0.043(2) Uani 1 1 d . . . . .
O8 O 0.0974(7) -0.0821(6) 0.5138(2) 0.0449(19) Uani 1 1 d . . . . .
N1 N -0.0246(8) 0.0366(8) 0.6983(2) 0.038(2) Uani 1 1 d . . . . .
N2 N -0.1937(8) -0.0428(8) 0.6912(3) 0.042(2) Uani 1 1 d . . . . .
N3 N -0.6549(8) -0.1312(8) 0.6544(3) 0.044(2) Uani 1 1 d . . . . .
H3A H -0.6939 -0.0752 0.6459 0.053 Uiso 1 1 calc R U . . .
N4 N -0.8942(9) -0.5347(8) 0.6804(3) 0.040(2) Uani 1 1 d . . . . .
N5 N -0.9167(8) -0.7151(7) 0.6897(3) 0.038(2) Uani 1 1 d . . . . .
N6 N 0.3019(7) 0.2624(8) 0.9399(3) 0.039(2) Uani 1 1 d . . . . .
N7 N 0.2297(8) 0.4304(8) 0.9344(3) 0.044(2) Uani 1 1 d . . . . .
N8 N 0.1523(8) 0.8883(9) 0.9068(3) 0.046(2) Uani 1 1 d . . . . .
H8A H 0.2075 0.9273 0.8974 0.055 Uiso 1 1 calc R U . . .
N9 N -0.2509(7) 1.1294(9) 0.9395(3) 0.040(2) Uani 1 1 d . . . . .
N10 N -0.4380(8) 1.1562(8) 0.9416(2) 0.037(2) Uani 1 1 d . . . . .
C1 C -0.1243(10) 0.0374(10) 0.6801(3) 0.044(3) Uani 1 1 d . . . . .
H1A H -0.1423 0.0890 0.6617 0.053 Uiso 1 1 calc R U . . .
C2 C -0.0325(11) -0.0532(11) 0.7220(3) 0.045(3) Uani 1 1 d . . . . .
H2A H 0.0243 -0.0759 0.7385 0.054 Uiso 1 1 calc R U . . .
C3 C -0.1358(11) -0.1032(11) 0.7177(4) 0.056(3) Uani 1 1 d . . . . .
H3B H -0.1628 -0.1665 0.7302 0.067 Uiso 1 1 calc R U . . .
C4 C -0.3833(11) 0.0200(11) 0.6688(3) 0.051(3) Uani 1 1 d . . . . .
H4A H -0.3576 0.0945 0.6689 0.061 Uiso 1 1 calc R U . . .
C5 C -0.4964(11) -0.0053(11) 0.6591(4) 0.052(3) Uani 1 1 d . . . . .
H5B H -0.5447 0.0529 0.6515 0.062 Uiso 1 1 calc R U . . .
C6 C -0.5385(9) -0.1136(11) 0.6606(3) 0.036(2) Uani 1 1 d . . . . .
C7 C -0.4593(10) -0.1978(11) 0.6694(4) 0.048(3) Uani 1 1 d . . . . .
H7A H -0.4832 -0.2729 0.6690 0.058 Uiso 1 1 calc R U . . .
C8 C -0.3096(10) -0.0673(11) 0.6783(3) 0.038(3) Uani 1 1 d . . . . .
C9 C -0.3462(11) -0.1737(11) 0.6785(4) 0.051(3) Uani 1 1 d . . . . .
H9A H -0.2960 -0.2319 0.6848 0.061 Uiso 1 1 calc R U . . .
C10 C -0.7146(10) -0.2327(9) 0.6608(3) 0.039(3) Uani 1 1 d . . . . .
C11 C -0.8197(11) -0.2339(10) 0.6794(4) 0.061(4) Uani 1 1 d . . . . .
H11A H -0.8493 -0.1660 0.6882 0.073 Uiso 1 1 calc R U . . .
C12 C -0.8806(12) -0.3307(12) 0.6851(5) 0.065(4) Uani 1 1 d . . . . .
H12A H -0.9521 -0.3277 0.6966 0.078 Uiso 1 1 calc R U . . .
C13 C -0.8369(10) -0.4313(9) 0.6740(3) 0.041(3) Uani 1 1 d . . . . .
C14 C -0.7322(11) -0.4347(10) 0.6536(3) 0.041(3) Uani 1 1 d . . . . .
H14A H -0.7036 -0.5031 0.6449 0.049 Uiso 1 1 calc R U . . .
C15 C -0.6740(11) -0.3357(10) 0.6469(3) 0.043(3) Uani 1 1 d . . . . .
H15A H -0.6068 -0.3371 0.6331 0.052 Uiso 1 1 calc R U . . .
C16 C -0.8426(10) -0.6341(9) 0.6847(3) 0.041(3) Uani 1 1 d . . . . .
H16A H -0.7632 -0.6445 0.6841 0.050 Uiso 1 1 calc R U . . .
C17 C -1.0117(11) -0.5542(10) 0.6838(4) 0.048(3) Uani 1 1 d . . . . .
H17A H -1.0702 -0.5005 0.6828 0.057 Uiso 1 1 calc R U . . .
C18 C -1.0239(11) -0.6655(10) 0.6890(3) 0.040(3) Uani 1 1 d . . . . .
H18A H -1.0936 -0.7033 0.6917 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3155(11) 0.3614(10) 0.9253(3) 0.042(3) Uani 1 1 d . . . . .
H19A H 0.3773 0.3816 0.9105 0.051 Uiso 1 1 calc R U . . .
C20 C 0.2020(11) 0.2673(12) 0.9592(3) 0.051(3) Uani 1 1 d . . . . .
H20A H 0.1713 0.2073 0.9724 0.062 Uiso 1 1 calc R U . . .
C21 C 0.1544(11) 0.3674(12) 0.9567(3) 0.052(3) Uani 1 1 d . . . . .
H21A H 0.0859 0.3915 0.9674 0.063 Uiso 1 1 calc R U . . .
C22 C 0.2141(10) 0.5461(10) 0.9242(3) 0.041(3) Uani 1 1 d . . . . .
C23 C 0.3020(10) 0.6214(12) 0.9273(4) 0.052(3) Uani 1 1 d . . . . .
H23A H 0.3749 0.5967 0.9342 0.062 Uiso 1 1 calc R U . . .
C24 C 0.2826(10) 0.7356(11) 0.9202(3) 0.046(3) Uani 1 1 d . . . . .
H24A H 0.3428 0.7872 0.9215 0.056 Uiso 1 1 calc R U . . .
C25 C 0.1717(10) 0.7718(10) 0.9110(3) 0.041(3) Uani 1 1 d . . . . .
C26 C 0.0843(11) 0.6931(11) 0.9053(4) 0.050(3) Uani 1 1 d . . . . .
H26A H 0.0124 0.7163 0.8969 0.059 Uiso 1 1 calc R U . . .
C27 C 0.1052(12) 0.5806(10) 0.9123(3) 0.050(3) Uani 1 1 d . . . . .
H27A H 0.0470 0.5276 0.9090 0.060 Uiso 1 1 calc R U . . .
C28 C 0.0542(10) 0.9461(10) 0.9160(3) 0.039(3) Uani 1 1 d . . . . .
C29 C 0.0434(11) 1.0605(11) 0.9064(4) 0.051(3) Uani 1 1 d . . . . .
H29A H 0.1031 1.0957 0.8938 0.061 Uiso 1 1 calc R U . . .
C30 C -0.0524(10) 1.1213(12) 0.9151(4) 0.056(3) Uani 1 1 d . . . . .
H30A H -0.0569 1.1973 0.9087 0.068 Uiso 1 1 calc R U . . .
C31 C -0.1423(10) 1.0712(10) 0.9333(3) 0.041(3) Uani 1 1 d . . . . .
C32 C -0.1308(12) 0.9603(11) 0.9449(4) 0.052(3) Uani 1 1 d . . . . .
H32A H -0.1888 0.9279 0.9590 0.062 Uiso 1 1 calc R U . . .
C33 C -0.0371(11) 0.8979(11) 0.9362(3) 0.051(3) Uani 1 1 d . . . . .
H33A H -0.0329 0.8226 0.9435 0.061 Uiso 1 1 calc R U . . .
C34 C -0.3555(9) 1.0810(9) 0.9375(3) 0.036(2) Uani 1 1 d . . . . .
H34A H -0.3679 1.0042 0.9336 0.043 Uiso 1 1 calc R U . . .
C35 C -0.2666(10) 1.2433(11) 0.9451(3) 0.045(3) Uani 1 1 d . . . . .
H35A H -0.2100 1.2984 0.9477 0.054 Uiso 1 1 calc R U . . .
C36 C -0.3825(10) 1.2582(10) 0.9459(3) 0.042(3) Uani 1 1 d . . . . .
H36A H -0.4192 1.3275 0.9490 0.051 Uiso 1 1 calc R U . . .
C37 C 0.4208(9) -0.0148(9) 0.8750(3) 0.034(2) Uani 1 1 d . . . . .
C38 C 0.2381(9) 0.0570(9) 0.7529(3) 0.032(2) Uani 1 1 d . . . . .
C39 C 0.4036(9) -0.0481(9) 0.8350(3) 0.033(2) Uani 1 1 d . . . . .
C40 C 0.3286(9) 0.0160(9) 0.8130(3) 0.031(2) Uani 1 1 d . . . . .
H40A H 0.2878 0.0765 0.8228 0.038 Uiso 1 1 calc R U . . .
C41 C 0.3169(9) -0.0142(9) 0.7755(3) 0.032(2) Uani 1 1 d . . . . .
C42 C 0.3795(10) -0.1022(10) 0.7616(3) 0.045(3) Uani 1 1 d . . . . .
H42A H 0.3732 -0.1192 0.7368 0.054 Uiso 1 1 calc R U . . .
C43 C 0.4527(11) -0.1675(11) 0.7836(3) 0.047(3) Uani 1 1 d . . . . .
C44 C 0.4635(10) -0.1384(10) 0.8204(3) 0.043(3) Uani 1 1 d . . . . .
H44A H 0.5120 -0.1804 0.8355 0.052 Uiso 1 1 calc R U . . .
C45 C 0.5193(17) -0.2644(16) 0.7678(4) 0.091(6) Uani 1 1 d . . . . .
H45A H 0.5012 -0.2721 0.7422 0.137 Uiso 1 1 calc R U . . .
H45B H 0.6002 -0.2504 0.7706 0.137 Uiso 1 1 calc R U . . .
H45C H 0.4991 -0.3327 0.7805 0.137 Uiso 1 1 calc R U . . .
C46 C 0.2434(9) 0.1409(9) 0.6260(3) 0.033(2) Uani 1 1 d . . . . .
C47 C 0.1654(9) -0.0152(8) 0.5007(3) 0.029(2) Uani 1 1 d . . . . .
C48 C 0.2701(9) 0.1400(9) 0.5850(3) 0.032(2) Uani 1 1 d . . . . .
C49 C 0.2102(9) 0.0666(9) 0.5627(3) 0.034(2) Uani 1 1 d . . . . .
H49A H 0.1564 0.0171 0.5727 0.041 Uiso 1 1 calc R U . . .
C50 C 0.2308(8) 0.0671(9) 0.5250(3) 0.030(2) Uani 1 1 d . . . . .
C51 C 0.3094(10) 0.1422(9) 0.5105(3) 0.039(3) Uani 1 1 d . . . . .
H51A H 0.3227 0.1432 0.4853 0.047 Uiso 1 1 calc R U . . .
C52 C 0.3695(10) 0.2172(10) 0.5334(3) 0.042(3) Uani 1 1 d . . . . .
C53 C 0.3483(10) 0.2153(9) 0.5711(3) 0.037(3) Uani 1 1 d . . . . .
H53A H 0.3869 0.2648 0.5866 0.044 Uiso 1 1 calc R U . . .
C54 C 0.4531(14) 0.2996(13) 0.5165(4) 0.069(5) Uani 1 1 d . . . . .
H54A H 0.4559 0.2879 0.4904 0.103 Uiso 1 1 calc R U . . .
H54B H 0.4283 0.3755 0.5215 0.103 Uiso 1 1 calc R U . . .
H54C H 0.5282 0.2879 0.5268 0.103 Uiso 1 1 calc 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 O1 1.953(7) . ?
Zn1 O5 1.990(7) . ?
Zn1 N5 2.008(9) 1_665 ?
Zn1 N1 2.038(9) . ?
Zn2 O7 1.944(7) 2 ?
Zn2 O3 1.983(7) . ?
Zn2 N10 2.003(9) 1_645 ?
Zn2 N6 2.029(9) . ?
O1 C38 1.305(13) . ?
O2 C38 1.221(12) . ?
O3 C37 1.266(13) . ?
O4 C37 1.219(13) . ?
O5 C46 1.273(13) . ?
O6 C46 1.243(13) . ?
O7 C47 1.284(12) . ?
O7 Zn2 1.944(7) 2_554 ?
O8 C47 1.216(13) . ?
N1 C1 1.333(14) . ?
N1 C2 1.373(14) . ?
N2 C1 1.308(15) . ?
N2 C3 1.377(16) . ?
N2 C8 1.454(15) . ?
N3 C6 1.386(13) . ?
N3 C10 1.406(14) . ?
N3 H3A 0.8600 . ?
N4 C16 1.328(14) . ?
N4 C17 1.390(16) . ?
N4 C13 1.412(15) . ?
N5 C16 1.301(15) . ?
N5 C18 1.377(15) . ?
N5 Zn1 2.008(9) 1_445 ?
N6 C19 1.294(15) . ?
N6 C20 1.358(15) . ?
N7 C19 1.330(15) . ?
N7 C21 1.406(16) . ?
N7 C22 1.429(16) . ?
N8 C28 1.371(14) . ?
N8 C25 1.404(15) . ?
N8 H8A 0.8600 . ?
N9 C34 1.345(14) . ?
N9 C35 1.374(16) . ?
N9 C31 1.455(14) . ?
N10 C34 1.316(14) . ?
N10 C36 1.376(16) . ?
N10 Zn2 2.003(9) 1_465 ?
C1 H1A 0.9300 . ?
C2 C3 1.346(17) . ?
C2 H2A 0.9300 . ?
C3 H3B 0.9300 . ?
C4 C8 1.385(18) . ?
C4 C5 1.392(18) . ?
C4 H4A 0.9300 . ?
C5 C6 1.372(17) . ?
C5 H5B 0.9300 . ?
C6 C7 1.394(17) . ?
C7 C9 1.386(17) . ?
C7 H7A 0.9300 . ?
C8 C9 1.329(17) . ?
C9 H9A 0.9300 . ?
C10 C11 1.396(17) . ?
C10 C15 1.400(16) . ?
C11 C12 1.361(19) . ?
C11 H11A 0.9300 . ?
C12 C13 1.355(17) . ?
C12 H12A 0.9300 . ?
C13 C14 1.427(16) . ?
C14 C15 1.373(16) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.337(15) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C21 1.310(18) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.359(18) . ?
C22 C27 1.399(17) . ?
C23 C24 1.393(19) . ?
C23 H23A 0.9300 . ?
C24 C25 1.398(17) . ?
C24 H24A 0.9300 . ?
C25 C26 1.393(18) . ?
C26 C27 1.375(18) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C28 C33 1.409(17) . ?
C28 C29 1.404(17) . ?
C29 C30 1.362(18) . ?
C29 H29A 0.9300 . ?
C30 C31 1.371(17) . ?
C30 H30A 0.9300 . ?
C31 C32 1.385(18) . ?
C32 C33 1.353(17) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?
C35 C36 1.358(16) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
C37 C39 1.519(14) . ?
C38 C41 1.492(14) . ?
C39 C44 1.381(16) . ?
C39 C40 1.405(14) . ?
C40 C41 1.417(14) . ?
C40 H40A 0.9300 . ?
C41 C42 1.366(15) . ?
C42 C43 1.399(15) . ?
C42 H42A 0.9300 . ?
C43 C44 1.389(16) . ?
C43 C45 1.497(17) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C48 1.520(13) . ?
C47 C50 1.520(14) . ?
C48 C49 1.378(15) . ?
C48 C53 1.370(15) . ?
C49 C50 1.391(15) . ?
C49 H49A 0.9300 . ?
C50 C51 1.379(15) . ?
C51 C52 1.404(15) . ?
C51 H51A 0.9300 . ?
C52 C53 1.392(16) . ?
C52 C54 1.507(16) . ?
C53 H53A 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O5 104.7(3) . . ?
O1 Zn1 N5 132.0(4) . 1_665 ?
O5 Zn1 N5 106.9(4) . 1_665 ?
O1 Zn1 N1 102.8(4) . . ?
O5 Zn1 N1 102.1(4) . . ?
N5 Zn1 N1 104.9(4) 1_665 . ?
O7 Zn2 O3 101.9(3) 2 . ?
O7 Zn2 N10 124.8(4) 2 1_645 ?
O3 Zn2 N10 111.9(3) . 1_645 ?
O7 Zn2 N6 105.5(4) 2 . ?
O3 Zn2 N6 101.8(4) . . ?
N10 Zn2 N6 108.5(4) 1_645 . ?
C38 O1 Zn1 114.6(7) . . ?
C37 O3 Zn2 113.2(7) . . ?
C46 O5 Zn1 108.6(6) . . ?
C47 O7 Zn2 114.0(7) . 2_554 ?
C1 N1 C2 105.0(10) . . ?
C1 N1 Zn1 131.4(8) . . ?
C2 N1 Zn1 122.4(8) . . ?
C1 N2 C3 106.9(10) . . ?
C1 N2 C8 128.0(10) . . ?
C3 N2 C8 125.1(10) . . ?
C6 N3 C10 125.6(11) . . ?
C6 N3 H3A 117.2 . . ?
C10 N3 H3A 117.2 . . ?
C16 N4 C17 106.7(10) . . ?
C16 N4 C13 124.9(10) . . ?
C17 N4 C13 128.4(10) . . ?
C16 N5 C18 106.4(9) . . ?
C16 N5 Zn1 123.3(8) . 1_445 ?
C18 N5 Zn1 129.5(8) . 1_445 ?
C19 N6 C20 106.1(10) . . ?
C19 N6 Zn2 132.2(8) . . ?
C20 N6 Zn2 121.7(9) . . ?
C19 N7 C21 106.5(10) . . ?
C19 N7 C22 128.2(10) . . ?
C21 N7 C22 125.3(10) . . ?
C28 N8 C25 126.5(10) . . ?
C28 N8 H8A 116.7 . . ?
C25 N8 H8A 116.7 . . ?
C34 N9 C35 107.8(9) . . ?
C34 N9 C31 125.0(10) . . ?
C35 N9 C31 127.0(10) . . ?
C34 N10 C36 105.3(9) . . ?
C34 N10 Zn2 122.7(8) . 1_465 ?
C36 N10 Zn2 131.6(8) . 1_465 ?
N2 C1 N1 112.2(10) . . ?
N2 C1 H1A 123.9 . . ?
N1 C1 H1A 123.9 . . ?
C3 C2 N1 109.0(11) . . ?
C3 C2 H2A 125.5 . . ?
N1 C2 H2A 125.5 . . ?
C2 C3 N2 106.8(10) . . ?
C2 C3 H3B 126.6 . . ?
N2 C3 H3B 126.6 . . ?
C8 C4 C5 119.2(12) . . ?
C8 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
C6 C5 C4 121.8(12) . . ?
C6 C5 H5B 119.1 . . ?
C4 C5 H5B 119.1 . . ?
C5 C6 N3 118.8(12) . . ?
C5 C6 C7 116.1(11) . . ?
N3 C6 C7 125.0(11) . . ?
C9 C7 C6 122.3(11) . . ?
C9 C7 H7A 118.9 . . ?
C6 C7 H7A 118.9 . . ?
C9 C8 C4 120.6(11) . . ?
C9 C8 N2 118.9(11) . . ?
C4 C8 N2 120.3(11) . . ?
C8 C9 C7 119.8(12) . . ?
C8 C9 H9A 120.1 . . ?
C7 C9 H9A 120.1 . . ?
C11 C10 N3 121.4(10) . . ?
C11 C10 C15 117.4(10) . . ?
N3 C10 C15 121.1(10) . . ?
C12 C11 C10 122.5(11) . . ?
C12 C11 H11A 118.8 . . ?
C10 C11 H11A 118.8 . . ?
C13 C12 C11 119.9(12) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 N4 122.4(11) . . ?
C12 C13 C14 119.9(11) . . ?
N4 C13 C14 117.6(10) . . ?
C15 C14 C13 119.2(11) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 C10 120.9(10) . . ?
C14 C15 H15A 119.6 . . ?
C10 C15 H15A 119.6 . . ?
N5 C16 N4 111.7(10) . . ?
N5 C16 H16A 124.2 . . ?
N4 C16 H16A 124.2 . . ?
C18 C17 N4 106.2(11) . . ?
C18 C17 H17A 126.9 . . ?
N4 C17 H17A 126.9 . . ?
C17 C18 N5 109.1(11) . . ?
C17 C18 H18A 125.5 . . ?
N5 C18 H18A 125.5 . . ?
N6 C19 N7 111.2(10) . . ?
N6 C19 H19A 124.4 . . ?
N7 C19 H19A 124.4 . . ?
C21 C20 N6 111.4(12) . . ?
C21 C20 H20A 124.3 . . ?
N6 C20 H20A 124.3 . . ?
C20 C21 N7 104.8(10) . . ?
C20 C21 H21A 127.6 . . ?
N7 C21 H21A 127.6 . . ?
C23 C22 C27 120.9(11) . . ?
C23 C22 N7 120.7(11) . . ?
C27 C22 N7 118.3(11) . . ?
C22 C23 C24 119.8(11) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C23 C24 C25 119.4(12) . . ?
C23 C24 H24A 120.3 . . ?
C25 C24 H24A 120.3 . . ?
C26 C25 C24 120.2(11) . . ?
C26 C25 N8 121.5(11) . . ?
C24 C25 N8 118.3(11) . . ?
C27 C26 C25 119.3(12) . . ?
C27 C26 H26A 120.3 . . ?
C25 C26 H26A 120.3 . . ?
C26 C27 C22 120.0(12) . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
N8 C28 C33 123.5(11) . . ?
N8 C28 C29 119.5(11) . . ?
C33 C28 C29 116.9(11) . . ?
C30 C29 C28 121.5(12) . . ?
C30 C29 H29A 119.2 . . ?
C28 C29 H29A 119.2 . . ?
C29 C30 C31 120.5(13) . . ?
C29 C30 H30A 119.8 . . ?
C31 C30 H30A 119.8 . . ?
C30 C31 C32 118.9(11) . . ?
C30 C31 N9 122.1(11) . . ?
C32 C31 N9 119.0(11) . . ?
C33 C32 C31 121.5(12) . . ?
C33 C32 H32A 119.2 . . ?
C31 C32 H32A 119.2 . . ?
C32 C33 C28 120.5(12) . . ?
C32 C33 H33A 119.8 . . ?
C28 C33 H33A 119.8 . . ?
N10 C34 N9 111.3(10) . . ?
N10 C34 H34A 124.3 . . ?
N9 C34 H34A 124.3 . . ?
C36 C35 N9 105.2(11) . . ?
C36 C35 H35A 127.4 . . ?
N9 C35 H35A 127.4 . . ?
C35 C36 N10 110.4(10) . . ?
C35 C36 H36A 124.8 . . ?
N10 C36 H36A 124.8 . . ?
O4 C37 O3 125.8(10) . . ?
O4 C37 C39 119.6(10) . . ?
O3 C37 C39 114.6(9) . . ?
O2 C38 O1 122.1(9) . . ?
O2 C38 C41 122.8(9) . . ?
O1 C38 C41 115.1(9) . . ?
C44 C39 C40 120.6(9) . . ?
C44 C39 C37 120.2(9) . . ?
C40 C39 C37 119.2(10) . . ?
C41 C40 C39 118.3(9) . . ?
C41 C40 H40A 120.9 . . ?
C39 C40 H40A 120.9 . . ?
C42 C41 C40 119.7(9) . . ?
C42 C41 C38 123.5(9) . . ?
C40 C41 C38 116.7(9) . . ?
C41 C42 C43 122.2(9) . . ?
C41 C42 H42A 118.9 . . ?
C43 C42 H42A 118.9 . . ?
C44 C43 C42 117.9(10) . . ?
C44 C43 C45 120.9(11) . . ?
C42 C43 C45 121.1(10) . . ?
C39 C44 C43 121.2(10) . . ?
C39 C44 H44A 119.4 . . ?
C43 C44 H44A 119.4 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O6 C46 O5 124.1(9) . . ?
O6 C46 C48 118.3(10) . . ?
O5 C46 C48 117.6(9) . . ?
O8 C47 O7 123.8(9) . . ?
O8 C47 C50 120.8(9) . . ?
O7 C47 C50 115.4(9) . . ?
C49 C48 C53 121.7(9) . . ?
C49 C48 C46 118.7(9) . . ?
C53 C48 C46 119.6(9) . . ?
C48 C49 C50 119.5(10) . . ?
C48 C49 H49A 120.3 . . ?
C50 C49 H49A 120.3 . . ?
C51 C50 C49 119.6(9) . . ?
C51 C50 C47 121.3(9) . . ?
C49 C50 C47 119.0(9) . . ?
C50 C51 C52 120.6(9) . . ?
C50 C51 H51A 119.7 . . ?
C52 C51 H51A 119.7 . . ?
C53 C52 C51 119.1(10) . . ?
C53 C52 C54 121.8(10) . . ?
C51 C52 C54 119.1(10) . . ?
C48 C53 C52 119.6(9) . . ?
C48 C53 H53A 120.2 . . ?
C52 C53 H53A 120.2 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H3A O5 0.86 2.52 3.358(13) 164.0 1_455
N8 H8A O3 0.86 2.43 3.271(13) 165.0 1_565

_refine_diff_density_max         1.065
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.081


_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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 1423961'
_audit_update_record             
;
2015-09-12 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H37 Cd2 N5 O13'
_chemical_formula_sum            'C36 H37 Cd2 N5 O13'
_chemical_formula_weight         972.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   16.404(4)
_cell_length_b                   11.977(3)
_cell_length_c                   20.202(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.188(5)
_cell_angle_gamma                90
_cell_volume                     3958.5(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9603
_cell_measurement_theta_min      2.857
_cell_measurement_theta_max      29.307

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_F_000             1952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.144
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26009
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.545
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.953
_reflns_number_total             6636
_reflns_number_gt                5356
_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'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6636
_refine_ls_number_parameters     505
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.1403
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_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 0.82485(2) 0.55624(2) 0.96733(2) 0.03129(14) Uani 1 1 d . U . . .
Cd2 Cd 1.67755(2) -0.06064(2) 0.96915(2) 0.03221(14) Uani 1 1 d . U . . .
O1 O 0.96294(16) 0.6618(2) 0.97962(16) 0.0431(8) Uani 1 1 d . U . . .
O2 O 0.85907(16) 0.7185(2) 0.91389(16) 0.0412(7) Uani 1 1 d . U . . .
O3 O 1.20304(19) 0.9303(2) 1.02056(18) 0.0466(8) Uani 1 1 d . U . . .
O4 O 1.19614(19) 1.0942(3) 0.9720(2) 0.0548(9) Uani 1 1 d . U . . .
O5 O 1.64020(16) -0.2093(2) 1.02479(17) 0.0433(8) Uani 1 1 d . U . . .
O6 O 1.52090(18) -0.1721(3) 0.97292(17) 0.0500(8) Uani 1 1 d . U . . .
O7 O 1.31554(18) -0.5823(2) 1.08938(18) 0.0476(8) Uani 1 1 d . U . . .
O8 O 1.29113(19) -0.4504(2) 1.0149(2) 0.0493(9) Uani 1 1 d . U . . .
O9 O 0.78636(17) 0.6757(2) 1.05056(15) 0.0401(7) Uani 1 1 d . U . . .
H9B H 0.8029 0.7619 1.0457 0.060 Uiso 1 1 d R U . . .
H9C H 0.7429 0.7059 1.0386 0.060 Uiso 1 1 d R U . . .
O10 O 0.8895(2) 0.4350(2) 1.04467(19) 0.0501(9) Uani 1 1 d . U . . .
H10A H 0.9327 0.4133 1.0311 0.075 Uiso 1 1 d R U . . .
H10B H 0.8421 0.3801 1.0529 0.075 Uiso 1 1 d R U . . .
O11 O 1.6282(2) 0.0665(2) 1.04844(18) 0.0491(9) Uani 1 1 d . U . . .
H11B H 1.6572 0.1303 1.0472 0.074 Uiso 1 1 d R U . . .
H11C H 1.5831 0.0900 1.0347 0.074 Uiso 1 1 d R U . . .
O12 O 1.70774(18) -0.1901(2) 0.88462(15) 0.0411(7) Uani 1 1 d . U . . .
H12B H 1.7531 -0.2174 0.8936 0.062 Uiso 1 1 d R U . . .
H12C H 1.6954 -0.2636 0.8957 0.062 Uiso 1 1 d R U . . .
O13 O 1.25187(18) -0.2567(3) 0.95615(15) 0.0526(9) Uani 1 1 d . . . . .
H13B H 1.2228 -0.2116 0.9768 0.079 Uiso 1 1 d R U . . .
H13A H 1.2679 -0.3083 0.9829 0.079 Uiso 1 1 d R U . . .
N1 N 0.8633(3) 0.4587(3) 0.8777(2) 0.0468(10) Uani 1 1 d . U . . .
N2 N 0.9437(2) 0.3989(3) 0.80236(18) 0.0385(8) Uani 1 1 d . U . . .
N3 N 1.2260(2) 0.2436(4) 0.68712(19) 0.0534(11) Uani 1 1 d . U . . .
H3A H 1.2231 0.2402 0.6445 0.064 Uiso 1 1 calc R U . . .
N4 N 1.5273(2) 0.1264(3) 0.82044(19) 0.0410(9) Uani 1 1 d . U . . .
N5 N 1.6200(2) 0.0515(3) 0.8908(2) 0.0407(9) Uani 1 1 d . U . . .
C1 C 0.9378(3) 0.4295(4) 0.8652(3) 0.0482(12) Uani 1 1 d . U . . .
H1A H 0.9819 0.4302 0.8969 0.058 Uiso 1 1 calc R U . . .
C2 C 0.8194(4) 0.4459(6) 0.8193(3) 0.084(2) Uani 1 1 d . U . . .
H2A H 0.7639 0.4614 0.8122 0.101 Uiso 1 1 calc R U . . .
C3 C 0.8672(4) 0.4073(6) 0.7720(3) 0.0809(19) Uani 1 1 d . U . . .
H3B H 0.8510 0.3903 0.7281 0.097 Uiso 1 1 calc R U . . .
C4 C 1.0169(3) 0.3604(3) 0.7725(2) 0.0363(9) Uani 1 1 d . U . . .
C5 C 1.0107(2) 0.3150(4) 0.7093(2) 0.0378(10) Uani 1 1 d . U . . .
H5A H 0.9602 0.3104 0.6854 0.045 Uiso 1 1 calc R U . . .
C6 C 1.0798(3) 0.2769(4) 0.6825(2) 0.0416(10) Uani 1 1 d . U . . .
H6A H 1.0754 0.2459 0.6401 0.050 Uiso 1 1 calc R U . . .
C7 C 1.1567(2) 0.2832(4) 0.7168(2) 0.0394(10) Uani 1 1 d . U . . .
C8 C 1.1608(3) 0.3299(4) 0.7801(3) 0.0528(12) Uani 1 1 d . U . . .
H8A H 1.2109 0.3343 0.8045 0.063 Uiso 1 1 calc R U . . .
C9 C 1.0916(3) 0.3696(4) 0.8071(2) 0.0495(12) Uani 1 1 d . U . . .
H9A H 1.0957 0.4028 0.8488 0.059 Uiso 1 1 calc R U . . .
C10 C 1.2987(3) 0.2097(4) 0.7206(2) 0.0412(10) Uani 1 1 d . U . . .
C11 C 1.3036(3) 0.1540(4) 0.7812(2) 0.0457(11) Uani 1 1 d . U . . .
H11A H 1.2555 0.1363 0.8005 0.055 Uiso 1 1 calc R U . . .
C12 C 1.3765(3) 0.1242(4) 0.8133(2) 0.0438(11) Uani 1 1 d . U . . .
H12A H 1.3778 0.0880 0.8541 0.053 Uiso 1 1 calc R U . . .
C13 C 1.4494(3) 0.1490(3) 0.7839(2) 0.0396(10) Uani 1 1 d . U . . .
C14 C 1.4475(3) 0.1980(4) 0.7225(2) 0.0457(11) Uani 1 1 d . U . . .
H14A H 1.4957 0.2098 0.7019 0.055 Uiso 1 1 calc R U . . .
C15 C 1.3723(3) 0.2299(4) 0.6910(2) 0.0478(12) Uani 1 1 d . U . . .
H15A H 1.3709 0.2650 0.6499 0.057 Uiso 1 1 calc R U . . .
C16 C 1.6000(3) 0.1827(5) 0.8144(3) 0.0642(15) Uani 1 1 d . U . . .
H16A H 1.6087 0.2410 0.7854 0.077 Uiso 1 1 calc R U . . .
C17 C 1.6556(3) 0.1369(4) 0.8585(3) 0.0661(16) Uani 1 1 d . U . . .
H17A H 1.7097 0.1597 0.8659 0.079 Uiso 1 1 calc R U . . .
C18 C 1.5419(3) 0.0500(3) 0.8675(2) 0.0377(10) Uani 1 1 d . U . . .
H18A H 1.5026 0.0018 0.8823 0.045 Uiso 1 1 calc R U . . .
C19 C 0.9302(2) 0.7336(3) 0.9417(2) 0.0321(9) Uani 1 1 d . U . . .
C20 C 1.1669(2) 0.9997(4) 0.9822(2) 0.0368(10) Uani 1 1 d . U . . .
C21 C 0.9722(2) 0.8405(3) 0.9274(2) 0.0286(8) Uani 1 1 d . U . . .
C22 C 1.0477(2) 0.8676(3) 0.9593(2) 0.0299(9) Uani 1 1 d . U . . .
H22A H 1.0738 0.8171 0.9886 0.036 Uiso 1 1 calc R U . . .
C23 C 1.0842(2) 0.9699(3) 0.9475(2) 0.0324(9) Uani 1 1 d . U . . .
C24 C 1.0451(3) 1.0444(3) 0.9032(3) 0.0407(11) Uani 1 1 d . U . . .
H24A H 1.0699 1.1127 0.8957 0.049 Uiso 1 1 calc R U . . .
C25 C 0.9703(3) 1.0205(4) 0.8699(2) 0.0426(11) Uani 1 1 d . U . . .
C26 C 0.9339(3) 0.9165(3) 0.8829(2) 0.0380(10) Uani 1 1 d . U . . .
H26A H 0.8835 0.8985 0.8614 0.046 Uiso 1 1 calc R U . . .
C27 C 0.9251(4) 1.1032(5) 0.8249(3) 0.0715(17) Uani 1 1 d . U . . .
H27A H 0.8749 1.0705 0.8068 0.107 Uiso 1 1 calc R U . . .
H27B H 0.9132 1.1689 0.8498 0.107 Uiso 1 1 calc R U . . .
H27C H 0.9582 1.1232 0.7895 0.107 Uiso 1 1 calc R U . . .
C28 C 1.5641(2) -0.2283(3) 1.0124(2) 0.0346(10) Uani 1 1 d . U . . .
C29 C 1.3383(2) -0.4988(3) 1.0589(2) 0.0362(10) Uani 1 1 d . U . . .
C30 C 1.5305(2) -0.3232(3) 1.0517(2) 0.0346(9) Uani 1 1 d . U . . .
C31 C 1.4527(2) -0.3666(3) 1.0362(2) 0.0344(9) Uani 1 1 d . U . . .
H31A H 1.4205 -0.3378 1.0004 0.041 Uiso 1 1 calc R U . . .
C32 C 1.4229(2) -0.4526(3) 1.0735(2) 0.0347(10) Uani 1 1 d . U . . .
C33 C 1.4712(3) -0.4943(3) 1.1283(2) 0.0415(10) Uani 1 1 d . U . . .
H33A H 1.4513 -0.5523 1.1531 0.050 Uiso 1 1 calc R U . . .
C34 C 1.5478(3) -0.4510(3) 1.1459(2) 0.0397(10) Uani 1 1 d . U . . .
C35 C 1.5778(2) -0.3665(3) 1.1053(2) 0.0383(10) Uani 1 1 d . U . . .
H35A H 1.6305 -0.3394 1.1148 0.046 Uiso 1 1 calc R U . . .
C36 C 1.5992(4) -0.4908(5) 1.2066(3) 0.0676(16) Uani 1 1 d . U . . .
H36A H 1.6500 -0.4507 1.2103 0.101 Uiso 1 1 calc R U . . .
H36B H 1.5703 -0.4778 1.2455 0.101 Uiso 1 1 calc R U . . .
H36C H 1.6098 -0.5692 1.2026 0.101 Uiso 1 1 calc 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 N1 2.281(4) . ?
Cd1 O2 2.312(3) . ?
Cd1 O9 2.330(3) . ?
Cd1 O10 2.331(3) . ?
Cd1 O8 2.335(3) 3_757 ?
Cd1 O7 2.516(3) 3_757 ?
Cd1 O1 2.590(3) . ?
Cd2 O5 2.216(3) . ?
Cd2 N5 2.233(4) . ?
Cd2 O4 2.347(4) 3_867 ?
Cd2 O12 2.385(3) . ?
Cd2 O11 2.394(3) . ?
Cd2 O3 2.501(3) 3_867 ?
O1 C19 1.247(5) . ?
O2 C19 1.270(5) . ?
O3 C20 1.255(6) . ?
O3 Cd2 2.501(3) 3_867 ?
O4 C20 1.252(5) . ?
O4 Cd2 2.347(3) 3_867 ?
O5 C28 1.276(5) . ?
O6 C28 1.228(5) . ?
O7 C29 1.246(5) . ?
O7 Cd1 2.516(3) 3_757 ?
O8 C29 1.274(6) . ?
O8 Cd1 2.335(3) 3_757 ?
N1 C1 1.315(6) . ?
N1 C2 1.346(7) . ?
N2 C1 1.331(6) . ?
N2 C3 1.359(7) . ?
N2 C4 1.458(5) . ?
N3 C10 1.389(6) . ?
N3 C7 1.406(5) . ?
N4 C18 1.329(5) . ?
N4 C16 1.383(6) . ?
N4 C13 1.453(6) . ?
N5 C18 1.333(6) . ?
N5 C17 1.367(6) . ?
C2 C3 1.360(8) . ?
C4 C9 1.370(6) . ?
C4 C5 1.384(6) . ?
C5 C6 1.370(6) . ?
C6 C7 1.396(6) . ?
C7 C8 1.392(7) . ?
C8 C9 1.379(6) . ?
C10 C11 1.391(6) . ?
C10 C15 1.406(6) . ?
C11 C12 1.365(6) . ?
C12 C13 1.406(6) . ?
C13 C14 1.372(6) . ?
C14 C15 1.399(6) . ?
C16 C17 1.345(7) . ?
C19 C21 1.492(5) . ?
C20 C23 1.523(6) . ?
C21 C22 1.391(5) . ?
C21 C26 1.397(6) . ?
C22 C23 1.393(5) . ?
C23 C24 1.388(6) . ?
C24 C25 1.385(6) . ?
C25 C26 1.414(6) . ?
C25 C27 1.503(7) . ?
C28 C30 1.514(5) . ?
C29 C32 1.504(6) . ?
C30 C35 1.386(6) . ?
C30 C31 1.392(5) . ?
C31 C32 1.386(5) . ?
C32 C33 1.405(6) . ?
C33 C34 1.381(6) . ?
C34 C35 1.413(6) . ?
C34 C36 1.514(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 O2 88.25(12) . . ?
N1 Cd1 O9 172.84(13) . . ?
O2 Cd1 O9 84.76(10) . . ?
N1 Cd1 O10 94.25(14) . . ?
O2 Cd1 O10 136.26(11) . . ?
O9 Cd1 O10 91.89(12) . . ?
N1 Cd1 O8 96.83(14) . 3_757 ?
O2 Cd1 O8 139.12(11) . 3_757 ?
O9 Cd1 O8 87.47(11) . 3_757 ?
O10 Cd1 O8 83.98(12) . 3_757 ?
N1 Cd1 O7 89.93(14) . 3_757 ?
O2 Cd1 O7 85.90(9) . 3_757 ?
O9 Cd1 O7 88.01(11) . 3_757 ?
O10 Cd1 O7 137.67(11) . 3_757 ?
O8 Cd1 O7 53.71(11) 3_757 3_757 ?
N1 Cd1 O1 92.05(13) . . ?
O2 Cd1 O1 52.71(10) . . ?
O9 Cd1 O1 84.98(10) . . ?
O10 Cd1 O1 83.55(11) . . ?
O8 Cd1 O1 165.19(12) 3_757 . ?
O7 Cd1 O1 138.45(9) 3_757 . ?
O5 Cd2 N5 136.46(13) . . ?
O5 Cd2 O4 82.65(11) . 3_867 ?
N5 Cd2 O4 140.74(13) . 3_867 ?
O5 Cd2 O12 85.43(11) . . ?
N5 Cd2 O12 88.98(12) . . ?
O4 Cd2 O12 91.69(12) 3_867 . ?
O5 Cd2 O11 92.99(11) . . ?
N5 Cd2 O11 86.90(13) . . ?
O4 Cd2 O11 95.71(13) 3_867 . ?
O12 Cd2 O11 172.18(12) . . ?
O5 Cd2 O3 134.68(12) . 3_867 ?
N5 Cd2 O3 88.38(13) . 3_867 ?
O4 Cd2 O3 53.68(11) 3_867 3_867 ?
O12 Cd2 O3 105.24(10) . 3_867 ?
O11 Cd2 O3 81.30(11) . 3_867 ?
C19 O1 Cd1 86.8(2) . . ?
C19 O2 Cd1 99.2(2) . . ?
C20 O3 Cd2 88.3(2) . 3_867 ?
C20 O4 Cd2 95.5(3) . 3_867 ?
C28 O5 Cd2 110.3(3) . . ?
C29 O7 Cd1 88.4(3) . 3_757 ?
C29 O8 Cd1 96.1(2) . 3_757 ?
C1 N1 C2 104.2(5) . . ?
C1 N1 Cd1 127.2(4) . . ?
C2 N1 Cd1 126.4(3) . . ?
C1 N2 C3 106.3(4) . . ?
C1 N2 C4 126.9(4) . . ?
C3 N2 C4 126.7(4) . . ?
C10 N3 C7 125.7(4) . . ?
C18 N4 C16 106.7(4) . . ?
C18 N4 C13 126.6(3) . . ?
C16 N4 C13 126.7(4) . . ?
C18 N5 C17 106.0(4) . . ?
C18 N5 Cd2 126.0(3) . . ?
C17 N5 Cd2 127.9(3) . . ?
N1 C1 N2 113.0(5) . . ?
N1 C2 C3 110.9(5) . . ?
N2 C3 C2 105.6(5) . . ?
C9 C4 C5 120.3(4) . . ?
C9 C4 N2 119.7(4) . . ?
C5 C4 N2 119.9(4) . . ?
C6 C5 C4 119.2(4) . . ?
C5 C6 C7 121.9(4) . . ?
C8 C7 C6 117.3(4) . . ?
C8 C7 N3 122.7(4) . . ?
C6 C7 N3 119.9(4) . . ?
C9 C8 C7 121.0(5) . . ?
C4 C9 C8 120.1(5) . . ?
N3 C10 C11 124.1(4) . . ?
N3 C10 C15 118.4(4) . . ?
C11 C10 C15 117.4(4) . . ?
C12 C11 C10 122.4(4) . . ?
C11 C12 C13 119.1(4) . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 N4 120.0(4) . . ?
C12 C13 N4 119.3(4) . . ?
C13 C14 C15 119.2(4) . . ?
C14 C15 C10 121.1(4) . . ?
C17 C16 N4 107.0(4) . . ?
C16 C17 N5 109.1(4) . . ?
N4 C18 N5 111.2(4) . . ?
O1 C19 O2 120.9(3) . . ?
O1 C19 C21 121.8(4) . . ?
O2 C19 C21 117.3(4) . . ?
O4 C20 O3 122.1(4) . . ?
O4 C20 C23 118.4(4) . . ?
O3 C20 C23 119.6(4) . . ?
C22 C21 C26 119.3(3) . . ?
C22 C21 C19 121.2(4) . . ?
C26 C21 C19 119.4(4) . . ?
C21 C22 C23 120.4(4) . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 C20 120.0(4) . . ?
C22 C23 C20 120.5(4) . . ?
C25 C24 C23 122.1(4) . . ?
C24 C25 C26 117.6(4) . . ?
C24 C25 C27 122.6(4) . . ?
C26 C25 C27 119.7(4) . . ?
C21 C26 C25 121.1(4) . . ?
O6 C28 O5 122.7(4) . . ?
O6 C28 C30 122.5(4) . . ?
O5 C28 C30 114.8(4) . . ?
O7 C29 O8 121.4(4) . . ?
O7 C29 C32 120.3(4) . . ?
O8 C29 C32 118.3(4) . . ?
C35 C30 C31 119.2(4) . . ?
C35 C30 C28 119.1(4) . . ?
C31 C30 C28 121.7(4) . . ?
C32 C31 C30 120.5(4) . . ?
C31 C32 C33 119.5(4) . . ?
C31 C32 C29 121.6(4) . . ?
C33 C32 C29 118.9(4) . . ?
C34 C33 C32 121.2(4) . . ?
C33 C34 C35 117.9(4) . . ?
C33 C34 C36 122.1(4) . . ?
C35 C34 C36 119.9(4) . . ?
C30 C35 C34 121.5(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
O13 H13A O8 0.85 1.85 2.663(4) 159.6 .
O9 H9B O4 1.07 1.76 2.811(4) 165.0 3_777
O9 H9C O5 0.82 1.97 2.781(4) 170.3 1_465
O10 H10A O1 0.82 1.96 2.759(4) 164.8 3_767
O10 H10B O13 1.04 2.13 3.151(4) 165.3 3_757
O11 H11B O13 0.90 2.13 3.017(4) 167.3 3_857
O11 H11C O6 0.82 1.97 2.759(5) 162.6 3_857
O12 H12B O2 0.82 1.92 2.738(4) 179.6 1_645
O12 H12C O7 0.93 1.88 2.807(4) 171.1 3_847
O13 H13B O3 0.85 1.95 2.740(4) 153.2 1_545
N3 H3A O13 0.86 2.10 2.943(5) 165.2 2_756

_refine_diff_density_max         0.826
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.129

####################################################################### 
# 
# 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 1423962'
_audit_update_record             
;
2015-09-12 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H31 N5 O6 Zn'
_chemical_formula_sum            'C30 H31 N5 O6 Zn'
_chemical_formula_weight         622.97

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                   12.0219(8)
_cell_length_b                   11.4303(8)
_cell_length_c                   23.9587(15)
_cell_angle_alpha                90
_cell_angle_beta                 116.820(3)
_cell_angle_gamma                90
_cell_volume                     2938.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8330
_cell_measurement_theta_min      2.604
_cell_measurement_theta_max      26.77

_exptl_crystal_description       rode
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_F_000             1296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.887
_shelx_estimated_absorpt_T_min   0.718
_shelx_estimated_absorpt_T_max   0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_process_details   'SADABS, (Sheldrick 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24173
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.898
_diffrn_reflns_theta_max         27.417
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             6620
_reflns_number_gt                4895
_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'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0908P)²+0.8151P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6620
_refine_ls_number_parameters     497
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1402
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.41386(3) 0.96233(3) 0.62229(2) 0.04678(13) Uani 1 1 d . . . . .
O1 O 0.3657(2) 0.9073(2) 0.68500(11) 0.0644(6) Uani 1 1 d . . . . .
O2 O 0.2104(3) 1.0312(2) 0.66950(14) 0.0794(8) Uani 1 1 d . . . . .
O3 O 0.47136(19) 0.58975(19) 0.83407(10) 0.0573(5) Uani 1 1 d . . . . .
O4 O 0.3944(2) 0.5870(2) 0.90233(12) 0.0720(6) Uani 1 1 d . . . . .
O5 O 0.6428(3) 0.5272(3) 0.29291(14) 0.1074(11) Uani 1 1 d . . . . .
H5B H 0.6106 0.4936 0.2574 0.129 Uiso 1 1 d R U . . .
H5C H 0.6465 0.6011 0.2905 0.129 Uiso 1 1 d R U . . .
O6 O 0.6468(3) 0.7670(3) 0.31095(17) 0.1094(11) Uani 1 1 d . . . . .
H6B H 0.6992 0.8219 0.3180 0.131 Uiso 1 1 d R U . . .
H6C H 0.5938 0.8104 0.3158 0.131 Uiso 1 1 d R U . . .
C1 C 0.5285(3) 0.7936(3) 0.56783(18) 0.0670(9) Uani 1 1 d . . . . .
H1A H 0.5192 0.8445 0.5357 0.080 Uiso 1 1 calc R U . . .
C2 C 0.5242(4) 0.7243(4) 0.6478(2) 0.0965(15) Uani 1 1 d . . . . .
H2A H 0.4995 0.7090 0.6787 0.116 Uiso 1 1 calc R U . A 1
C3 C 0.5960(9) 0.6565(9) 0.6322(5) 0.056(2) Uani 0.531(5) 1 d . . P B 1
H3B H 0.6493 0.5980 0.6568 0.068 Uiso 0.531(5) 1 calc R U P B 1
C3A C 0.5491(11) 0.6273(11) 0.6184(7) 0.066(3) Uani 0.469(5) 1 d . . P B 2
H3AB H 0.5471 0.5475 0.6256 0.079 Uiso 0.469(5) 1 calc R U P B 2
C4 C 0.6212(3) 0.6308(3) 0.53486(14) 0.0566(7) Uani 1 1 d . . . . .
C5 C 0.6085(8) 0.6916(8) 0.4805(4) 0.071(2) Uani 0.531(5) 1 d . . P B 1
H5A H 0.5671 0.7630 0.4701 0.085 Uiso 0.531(5) 1 calc R U P B 1
C5A C 0.5541(7) 0.6370(7) 0.4707(4) 0.0514(17) Uani 0.469(5) 1 d . . P B 2
H5AA H 0.4837 0.6843 0.4526 0.062 Uiso 0.469(5) 1 calc R U P B 2
C6 C 0.6570(8) 0.6452(8) 0.4433(3) 0.076(2) Uani 0.531(5) 1 d . . P B 1
H6A H 0.6471 0.6849 0.4075 0.092 Uiso 0.531(5) 1 calc R U P B 1
C6A C 0.5909(7) 0.5741(7) 0.4337(3) 0.0553(16) Uani 0.469(5) 1 d . . P B 2
H6AA H 0.5504 0.5856 0.3906 0.066 Uiso 0.469(5) 1 calc R U P B 2
C7 C 0.7208(9) 0.5392(9) 0.4588(5) 0.062(2) Uani 0.531(5) 1 d . . P B 1
C7A C 0.6876(9) 0.4928(8) 0.4585(6) 0.051(2) Uani 0.469(5) 1 d . . P B 2
C8 C 0.7438(4) 0.4842(4) 0.5179(2) 0.0819(12) Uani 1 1 d . . . . .
H8A H 0.7851 0.4128 0.5298 0.098 Uiso 1 1 calc R U . B 1
C9 C 0.7024(4) 0.5412(4) 0.5557(2) 0.0908(14) Uani 1 1 d . . . . .
H9A H 0.7316 0.5170 0.5970 0.109 Uiso 1 1 calc R U . . .
C10 C 0.8573(7) 0.4059(8) 0.4347(3) 0.0618(17) Uani 0.531(5) 1 d . . P B 1
C10A C 0.8111(6) 0.3449(7) 0.4345(3) 0.0475(15) Uani 0.469(5) 1 d . . P B 2
C11 C 1.0503(5) 0.3224(6) 0.5082(3) 0.0675(19) Uani 0.531(5) 1 d . . P B 1
H11A H 1.1177 0.3212 0.5479 0.081 Uiso 0.531(5) 1 calc R U P B 1
C11A C 0.9277(6) 0.1804(6) 0.4958(3) 0.0559(16) Uani 0.469(5) 1 d . . P B 2
H11B H 0.9424 0.1250 0.5268 0.067 Uiso 0.469(5) 1 calc R U P B 2
C12 C 0.9599(6) 0.4058(7) 0.4939(3) 0.074(2) Uani 0.531(5) 1 d . . P B 1
H12A H 0.9667 0.4620 0.5233 0.089 Uiso 0.531(5) 1 calc R U P B 1
C12A C 0.8340(6) 0.2628(6) 0.4813(3) 0.0596(18) Uani 0.469(5) 1 d . . P B 2
H12B H 0.7864 0.2631 0.5030 0.072 Uiso 0.469(5) 1 calc R U P B 2
C13 C 1.0426(6) 0.2416(7) 0.4653(3) 0.0514(14) Uani 0.531(5) 1 d . . P B 1
C13A C 0.9994(7) 0.1810(7) 0.4638(3) 0.0497(16) Uani 0.469(5) 1 d . . P B 2
C14 C 0.9570(3) 0.2482(3) 0.41034(15) 0.0715(10) Uani 1 1 d . . . . .
H14A H 0.9558 0.1971 0.3799 0.086 Uiso 1 1 calc R U . B 1
C15 C 0.8652(3) 0.3310(4) 0.39537(16) 0.0725(10) Uani 1 1 d . . . . .
H15A H 0.8039 0.3340 0.3541 0.087 Uiso 1 1 calc R U . B 1
C16 C 1.1914(3) 0.0934(4) 0.53951(15) 0.0724(10) Uani 1 1 d . . . . .
H16A H 1.1685 0.1036 0.5714 0.087 Uiso 1 1 calc R U . B 1
C17 C 1.1872(8) 0.1084(9) 0.4455(4) 0.075(2) Uani 0.531(5) 1 d . . P B 1
H17A H 1.1636 0.1253 0.4037 0.089 Uiso 0.531(5) 1 calc R U P B 1
C17A C 1.1379(13) 0.0342(12) 0.4468(5) 0.108(5) Uani 0.469(5) 1 d . . P B 2
H17B H 1.0984 0.0296 0.4034 0.130 Uiso 0.469(5) 1 calc R U P B 2
C18 C 1.2774(11) 0.0357(9) 0.4817(5) 0.067(2) Uani 0.531(5) 1 d . . P B 1
H18A H 1.3320 -0.0012 0.4697 0.080 Uiso 0.531(5) 1 calc R U P B 1
C18A C 1.2423(14) -0.0215(14) 0.4860(6) 0.102(5) Uani 0.469(5) 1 d . . P B 2
H18B H 1.2818 -0.0806 0.4750 0.123 Uiso 0.469(5) 1 calc R U P B 2
C19 C 0.2761(3) 0.9442(3) 0.69502(16) 0.0569(7) Uani 1 1 d . . . . .
C20 C 0.3954(3) 0.6249(2) 0.85476(14) 0.0494(6) Uani 1 1 d . . . . .
C21 C 0.2496(3) 0.8731(2) 0.74030(14) 0.0503(6) Uani 1 1 d . . . . .
C22 C 0.3304(3) 0.7846(2) 0.77459(14) 0.0501(6) Uani 1 1 d . . . . .
H22A H 0.4011 0.7690 0.7694 0.060 Uiso 1 1 calc R U . . .
C23 C 0.3058(2) 0.7193(2) 0.81665(13) 0.0476(6) Uani 1 1 d . . . . .
C24 C 0.1976(3) 0.7408(3) 0.82237(14) 0.0509(6) Uani 1 1 d . . . . .
H24A H 0.1816 0.6968 0.8506 0.061 Uiso 1 1 calc R U . . .
C25 C 0.1129(3) 0.8259(3) 0.78708(14) 0.0525(7) Uani 1 1 d . . . . .
C26 C 0.1426(3) 0.8933(3) 0.74759(15) 0.0526(7) Uani 1 1 d . . . . .
H26A H 0.0895 0.9539 0.7253 0.063 Uiso 1 1 calc R U . . .
C27 C -0.0134(3) 0.8434(3) 0.78827(16) 0.0627(8) Uani 1 1 d . . . . .
C28 C -0.1136(4) 0.7956(7) 0.7290(3) 0.149(3) Uani 1 1 d . . . . .
H28A H -0.1117 0.8350 0.6940 0.223 Uiso 1 1 calc R U . . .
H28B H -0.1003 0.7134 0.7264 0.223 Uiso 1 1 calc R U . . .
H28C H -0.1932 0.8078 0.7283 0.223 Uiso 1 1 calc R U . . .
C29 C -0.0192(4) 0.7799(6) 0.8418(2) 0.119(2) Uani 1 1 d . . . . .
H29A H 0.0446 0.8093 0.8806 0.179 Uiso 1 1 calc R U . . .
H29B H -0.0994 0.7921 0.8405 0.179 Uiso 1 1 calc R U . . .
H29C H -0.0065 0.6977 0.8386 0.179 Uiso 1 1 calc R U . . .
C30 C -0.0227(7) 0.9697(7) 0.8077(5) 0.075(2) Uani 0.531(5) 1 d . . P B 1
H30A H 0.0485 0.9870 0.8467 0.112 Uiso 0.531(5) 1 calc R U P B 1
H30B H -0.0249 1.0226 0.7761 0.112 Uiso 0.531(5) 1 calc R U P B 1
H30C H -0.0973 0.9785 0.8125 0.112 Uiso 0.531(5) 1 calc R U P B 1
C30A C -0.0627(14) 0.9675(13) 0.7733(7) 0.114(5) Uani 0.469(5) 1 d . U P B 2
H30D H -0.0105 1.0186 0.8067 0.172 Uiso 0.469(5) 1 calc R U P B 2
H30E H -0.0624 0.9924 0.7351 0.172 Uiso 0.469(5) 1 calc R U P B 2
H30F H -0.1463 0.9702 0.7687 0.172 Uiso 0.469(5) 1 calc R U P B 2
N1 N 0.4945(2) 0.8183(2) 0.61071(12) 0.0543(6) Uani 1 1 d . . . . .
N2 N 0.5778(2) 0.6875(2) 0.57491(11) 0.0520(6) Uani 1 1 d . . . . .
N3 N 0.7654(8) 0.4948(8) 0.4185(4) 0.080(2) Uani 0.531(5) 1 d . . P B 1
H3A H 0.7352 0.5232 0.3813 0.096 Uiso 0.531(5) 1 calc R U P B 1
N3A N 0.7227(7) 0.4343(7) 0.4188(3) 0.0588(18) Uani 0.469(5) 1 d . . P B 2
H3AA H 0.6864 0.4550 0.3801 0.071 Uiso 0.469(5) 1 calc R U P B 2
N4 N 1.1360(6) 0.1536(6) 0.4814(3) 0.0527(14) Uani 0.531(5) 1 d . . P B 1
N4A N 1.1018(7) 0.0985(7) 0.4832(3) 0.0543(17) Uani 0.469(5) 1 d . . P B 2
N5 N 1.2796(3) 0.0212(3) 0.54252(13) 0.0697(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.942(2) . ?
Zn1 O3 1.954(2) 2_656 ?
Zn1 N5 1.982(3) 1_465 ?
Zn1 N1 1.993(2) . ?
O1 C19 1.277(3) . ?
O2 C19 1.245(4) . ?
O3 C20 1.284(3) . ?
O3 Zn1 1.954(2) 2_646 ?
O4 C20 1.225(4) . ?
O5 H5B 0.8501 . ?
O5 H5C 0.8501 . ?
O6 H6B 0.8501 . ?
O6 H6C 0.8553 . ?
C1 N1 1.296(4) . ?
C1 N2 1.327(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.333(12) . ?
C2 N1 1.337(5) . ?
C2 C3A 1.416(14) . ?
C2 H2A 0.9300 . ?
C3 N2 1.336(12) . ?
C3 H3B 0.9300 . ?
C3A N2 1.415(13) . ?
C3A H3AB 0.9300 . ?
C4 C9 1.346(4) . ?
C4 C5A 1.379(8) . ?
C4 C5 1.422(8) . ?
C4 N2 1.436(4) . ?
C5 C6 1.373(10) . ?
C5 H5A 0.9300 . ?
C5A C6A 1.361(10) . ?
C5A H5AA 0.9300 . ?
C6 C7 1.392(12) . ?
C6 H6A 0.9300 . ?
C6A C7A 1.395(12) . ?
C6A H6AA 0.9300 . ?
C7 N3 1.394(12) . ?
C7 C8 1.458(11) . ?
C7A C8 1.274(12) . ?
C7A N3A 1.377(13) . ?
C8 C9 1.377(5) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C15 1.308(7) . ?
C10 C12 1.398(9) . ?
C10 N3 1.420(10) . ?
C10A C15 1.370(8) . ?
C10A C12A 1.391(10) . ?
C10A N3A 1.398(9) . ?
C11 C13 1.354(8) . ?
C11 C12 1.367(9) . ?
C11 H11A 0.9300 . ?
C11A C12A 1.386(8) . ?
C11A C13A 1.389(10) . ?
C11A H11B 0.9300 . ?
C12 H12A 0.9300 . ?
C12A H12B 0.9300 . ?
C13 C14 1.256(7) . ?
C13 N4 1.425(9) . ?
C13A C14 1.378(8) . ?
C13A N4A 1.452(9) . ?
C14 C15 1.373(5) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 N4A 1.294(8) . ?
C16 N5 1.319(4) . ?
C16 N4 1.420(8) . ?
C16 H16A 0.9300 . ?
C17 C18 1.330(14) . ?
C17 N4 1.366(9) . ?
C17 H17A 0.9300 . ?
C17A C18A 1.341(17) . ?
C17A N4A 1.353(12) . ?
C17A H17B 0.9300 . ?
C18 N5 1.454(11) . ?
C18 H18A 0.9300 . ?
C18A N5 1.313(13) . ?
C18A H18B 0.9300 . ?
C19 C21 1.500(4) . ?
C20 C23 1.507(4) . ?
C21 C22 1.386(4) . ?
C21 C26 1.393(4) . ?
C22 C23 1.389(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.390(4) . ?
C24 C25 1.386(4) . ?
C24 H24A 0.9300 . ?
C25 C26 1.387(4) . ?
C25 C27 1.544(4) . ?
C26 H26A 0.9300 . ?
C27 C28 1.491(6) . ?
C27 C29 1.503(6) . ?
C27 C30A 1.517(15) . ?
C27 C30 1.536(8) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 0.9600 . ?
N3 H3A 0.8600 . ?
N3A H3AA 0.8600 . ?
N5 Zn1 1.982(3) 1_645 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 102.27(10) . 2_656 ?
O1 Zn1 N5 117.30(12) . 1_465 ?
O3 Zn1 N5 109.52(12) 2_656 1_465 ?
O1 Zn1 N1 100.00(10) . . ?
O3 Zn1 N1 114.82(10) 2_656 . ?
N5 Zn1 N1 112.48(11) 1_465 . ?
C19 O1 Zn1 127.5(2) . . ?
C20 O3 Zn1 118.71(19) . 2_646 ?
H5B O5 H5C 113.3 . . ?
H6B O6 H6C 94.4 . . ?
N1 C1 N2 112.4(3) . . ?
N1 C1 H1A 123.8 . . ?
N2 C1 H1A 123.8 . . ?
C3 C2 N1 107.0(6) . . ?
N1 C2 C3A 110.6(6) . . ?
C3 C2 H2A 126.5 . . ?
N1 C2 H2A 126.5 . . ?
C2 C3 N2 108.0(8) . . ?
C2 C3 H3B 126.0 . . ?
N2 C3 H3B 126.0 . . ?
N2 C3A C2 99.4(8) . . ?
N2 C3A H3AB 130.3 . . ?
C2 C3A H3AB 130.3 . . ?
C9 C4 C5A 114.4(4) . . ?
C9 C4 C5 118.1(4) . . ?
C9 C4 N2 121.1(3) . . ?
C5A C4 N2 121.1(3) . . ?
C5 C4 N2 118.1(4) . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C6A C5A C4 120.1(5) . . ?
C6A C5A H5AA 120.0 . . ?
C4 C5A H5AA 120.0 . . ?
C5 C6 C7 120.5(8) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C5A C6A C7A 121.8(7) . . ?
C5A C6A H6AA 119.1 . . ?
C7A C6A H6AA 119.1 . . ?
C6 C7 N3 118.0(9) . . ?
C6 C7 C8 118.3(7) . . ?
N3 C7 C8 123.5(8) . . ?
C8 C7A N3A 124.1(8) . . ?
C8 C7A C6A 116.6(9) . . ?
N3A C7A C6A 119.0(9) . . ?
C7A C8 C9 122.0(6) . . ?
C9 C8 C7 117.9(5) . . ?
C9 C8 H8A 121.1 . . ?
C7 C8 H8A 121.1 . . ?
C4 C9 C8 122.3(4) . . ?
C4 C9 H9A 118.9 . . ?
C8 C9 H9A 118.9 . . ?
C15 C10 C12 114.3(5) . . ?
C15 C10 N3 124.9(6) . . ?
C12 C10 N3 120.0(6) . . ?
C15 C10A C12A 119.5(5) . . ?
C15 C10A N3A 116.0(6) . . ?
C12A C10A N3A 124.1(6) . . ?
C13 C11 C12 120.7(6) . . ?
C13 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C12A C11A C13A 119.7(7) . . ?
C12A C11A H11B 120.2 . . ?
C13A C11A H11B 120.2 . . ?
C11 C12 C10 119.6(6) . . ?
C11 C12 H12A 120.2 . . ?
C10 C12 H12A 120.2 . . ?
C11A C12A C10A 120.1(6) . . ?
C11A C12A H12B 119.9 . . ?
C10A C12A H12B 119.9 . . ?
C14 C13 C11 119.9(6) . . ?
C14 C13 N4 119.9(5) . . ?
C11 C13 N4 120.1(6) . . ?
C14 C13A C11A 117.0(5) . . ?
C14 C13A N4A 124.4(6) . . ?
C11A C13A N4A 117.9(7) . . ?
C13 C14 C15 119.8(4) . . ?
C15 C14 C13A 122.9(4) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C10 C15 C14 125.0(4) . . ?
C10A C15 C14 118.3(4) . . ?
C10 C15 H15A 117.5 . . ?
C14 C15 H15A 117.5 . . ?
N4A C16 N5 110.8(4) . . ?
N5 C16 N4 111.5(4) . . ?
N5 C16 H16A 124.2 . . ?
N4 C16 H16A 124.2 . . ?
C18 C17 N4 106.9(8) . . ?
C18 C17 H17A 126.5 . . ?
N4 C17 H17A 126.5 . . ?
C18A C17A N4A 106.0(9) . . ?
C18A C17A H17B 127.0 . . ?
N4A C17A H17B 127.0 . . ?
C17 C18 N5 111.5(7) . . ?
C17 C18 H18A 124.3 . . ?
N5 C18 H18A 124.3 . . ?
N5 C18A C17A 108.8(9) . . ?
N5 C18A H18B 125.6 . . ?
C17A C18A H18B 125.6 . . ?
O2 C19 O1 125.0(3) . . ?
O2 C19 C21 119.6(3) . . ?
O1 C19 C21 115.4(3) . . ?
O4 C20 O3 123.7(3) . . ?
O4 C20 C23 120.9(3) . . ?
O3 C20 C23 115.4(2) . . ?
C22 C21 C26 119.1(3) . . ?
C22 C21 C19 120.2(2) . . ?
C26 C21 C19 120.7(3) . . ?
C21 C22 C23 120.1(2) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C24 119.4(3) . . ?
C22 C23 C20 119.8(2) . . ?
C24 C23 C20 120.7(2) . . ?
C25 C24 C23 121.8(3) . . ?
C25 C24 H24A 119.1 . . ?
C23 C24 H24A 119.1 . . ?
C24 C25 C26 117.5(2) . . ?
C24 C25 C27 122.5(3) . . ?
C26 C25 C27 119.9(3) . . ?
C25 C26 C21 122.0(3) . . ?
C25 C26 H26A 119.0 . . ?
C21 C26 H26A 119.0 . . ?
C28 C27 C29 108.0(4) . . ?
C28 C27 C30A 93.2(7) . . ?
C29 C27 C30A 119.3(7) . . ?
C28 C27 C30 119.7(5) . . ?
C29 C27 C30 99.1(5) . . ?
C28 C27 C25 108.2(3) . . ?
C29 C27 C25 112.2(3) . . ?
C30A C27 C25 113.5(6) . . ?
C30 C27 C25 109.5(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C30A H30D 109.5 . . ?
C27 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
C1 N1 C2 105.5(3) . . ?
C1 N1 Zn1 129.6(2) . . ?
C2 N1 Zn1 124.9(2) . . ?
C1 N2 C3 103.3(5) . . ?
C1 N2 C3A 107.1(6) . . ?
C1 N2 C4 127.1(3) . . ?
C3 N2 C4 128.8(5) . . ?
C3A N2 C4 123.8(6) . . ?
C7 N3 C10 124.4(8) . . ?
C7 N3 H3A 117.8 . . ?
C10 N3 H3A 117.8 . . ?
C7A N3A C10A 127.0(8) . . ?
C7A N3A H3AA 116.5 . . ?
C10A N3A H3AA 116.5 . . ?
C17 N4 C16 106.8(6) . . ?
C17 N4 C13 128.4(7) . . ?
C16 N4 C13 124.9(5) . . ?
C16 N4A C17A 106.8(6) . . ?
C16 N4A C13A 123.4(6) . . ?
C17A N4A C13A 128.3(7) . . ?
C18A N5 C16 106.5(6) . . ?
C16 N5 C18 102.9(5) . . ?
C18A N5 Zn1 128.2(6) . 1_645 ?
C16 N5 Zn1 123.4(2) . 1_645 ?
C18 N5 Zn1 130.0(5) . 1_645 ?

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 C2 C3 N2 -19.6(7) . . . . ?
N1 C2 C3A N2 21.9(9) . . . . ?
C9 C4 C5 C6 13.5(11) . . . . ?
N2 C4 C5 C6 175.0(7) . . . . ?
C9 C4 C5A C6A -14.5(10) . . . . ?
N2 C4 C5A C6A -174.0(6) . . . . ?
C4 C5 C6 C7 -1.0(14) . . . . ?
C4 C5A C6A C7A 7.0(13) . . . . ?
C5 C6 C7 N3 178.4(9) . . . . ?
C5 C6 C7 C8 -5.1(14) . . . . ?
C5A C6A C7A C8 -3.1(13) . . . . ?
C5A C6A C7A N3A -178.2(8) . . . . ?
N3A C7A C8 C9 -177.6(7) . . . . ?
C6A C7A C8 C9 7.6(11) . . . . ?
C6 C7 C8 C9 -0.9(11) . . . . ?
N3 C7 C8 C9 175.3(7) . . . . ?
C5A C4 C9 C8 19.4(8) . . . . ?
C5 C4 C9 C8 -20.2(8) . . . . ?
N2 C4 C9 C8 178.9(4) . . . . ?
C7A C8 C9 C4 -16.9(9) . . . . ?
C7 C8 C9 C4 14.0(9) . . . . ?
C13 C11 C12 C10 1.4(12) . . . . ?
C15 C10 C12 C11 -7.2(12) . . . . ?
N3 C10 C12 C11 -177.6(8) . . . . ?
C13A C11A C12A C10A 0.7(10) . . . . ?
C15 C10A C12A C11A 11.9(10) . . . . ?
N3A C10A C12A C11A -176.9(7) . . . . ?
C12 C11 C13 C14 5.4(12) . . . . ?
C12 C11 C13 N4 -178.5(7) . . . . ?
C12A C11A C13A C14 -13.2(10) . . . . ?
C12A C11A C13A N4A 175.9(6) . . . . ?
C11 C13 C14 C15 -5.8(10) . . . . ?
N4 C13 C14 C15 178.2(5) . . . . ?
C11A C13A C14 C15 14.1(9) . . . . ?
N4A C13A C14 C15 -175.7(6) . . . . ?
C12 C10 C15 C14 7.2(11) . . . . ?
N3 C10 C15 C14 177.1(7) . . . . ?
C12A C10A C15 C14 -11.2(9) . . . . ?
N3A C10A C15 C14 176.9(5) . . . . ?
C13 C14 C15 C10 -0.8(9) . . . . ?
C13A C14 C15 C10A -1.9(8) . . . . ?
N4 C17 C18 N5 6.1(11) . . . . ?
N4A C17A C18A N5 -9.9(19) . . . . ?
Zn1 O1 C19 O2 -7.4(5) . . . . ?
Zn1 O1 C19 C21 171.3(2) . . . . ?
Zn1 O3 C20 O4 3.6(4) 2_646 . . . ?
Zn1 O3 C20 C23 -177.10(18) 2_646 . . . ?
O2 C19 C21 C22 -172.4(3) . . . . ?
O1 C19 C21 C22 8.9(4) . . . . ?
O2 C19 C21 C26 8.9(5) . . . . ?
O1 C19 C21 C26 -169.8(3) . . . . ?
C26 C21 C22 C23 -1.5(4) . . . . ?
C19 C21 C22 C23 179.7(3) . . . . ?
C21 C22 C23 C24 2.2(4) . . . . ?
C21 C22 C23 C20 -178.7(3) . . . . ?
O4 C20 C23 C22 161.3(3) . . . . ?
O3 C20 C23 C22 -18.0(4) . . . . ?
O4 C20 C23 C24 -19.7(4) . . . . ?
O3 C20 C23 C24 161.0(3) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C20 C23 C24 C25 -179.0(3) . . . . ?
C23 C24 C25 C26 -2.9(4) . . . . ?
C23 C24 C25 C27 174.2(3) . . . . ?
C24 C25 C26 C21 3.7(5) . . . . ?
C27 C25 C26 C21 -173.6(3) . . . . ?
C22 C21 C26 C25 -1.5(5) . . . . ?
C19 C21 C26 C25 177.2(3) . . . . ?
C24 C25 C27 C28 -105.3(5) . . . . ?
C26 C25 C27 C28 71.8(5) . . . . ?
C24 C25 C27 C29 13.7(5) . . . . ?
C26 C25 C27 C29 -169.2(4) . . . . ?
C24 C25 C27 C30A 152.7(7) . . . . ?
C26 C25 C27 C30A -30.2(8) . . . . ?
C24 C25 C27 C30 122.7(5) . . . . ?
C26 C25 C27 C30 -60.2(6) . . . . ?
N2 C1 N1 C2 0.6(5) . . . . ?
N2 C1 N1 Zn1 -179.0(2) . . . . ?
C3 C2 N1 C1 11.6(6) . . . . ?
C3A C2 N1 C1 -15.0(7) . . . . ?
C3 C2 N1 Zn1 -168.8(4) . . . . ?
C3A C2 N1 Zn1 164.6(5) . . . . ?
N1 C1 N2 C3 -12.2(5) . . . . ?
N1 C1 N2 C3A 13.8(7) . . . . ?
N1 C1 N2 C4 177.8(3) . . . . ?
C2 C3 N2 C1 19.1(7) . . . . ?
C2 C3 N2 C4 -171.2(4) . . . . ?
C2 C3A N2 C1 -20.6(8) . . . . ?
C2 C3A N2 C4 174.7(4) . . . . ?
C9 C4 N2 C1 159.3(4) . . . . ?
C5A C4 N2 C1 -42.6(6) . . . . ?
C5 C4 N2 C1 -1.7(7) . . . . ?
C9 C4 N2 C3 -8.1(7) . . . . ?
C5 C4 N2 C3 -169.1(7) . . . . ?
C9 C4 N2 C3A -39.1(8) . . . . ?
C5A C4 N2 C3A 119.0(8) . . . . ?
C6 C7 N3 C10 163.3(9) . . . . ?
C8 C7 N3 C10 -12.9(15) . . . . ?
C15 C10 N3 C7 150.5(9) . . . . ?
C12 C10 N3 C7 -40.2(14) . . . . ?
C8 C7A N3A C10A 10.0(14) . . . . ?
C6A C7A N3A C10A -175.4(8) . . . . ?
C15 C10A N3A C7A -155.7(8) . . . . ?
C12A C10A N3A C7A 32.8(12) . . . . ?
C18 C17 N4 C16 -6.5(10) . . . . ?
C18 C17 N4 C13 175.0(8) . . . . ?
N5 C16 N4 C17 4.8(7) . . . . ?
N5 C16 N4 C13 -176.7(6) . . . . ?
C14 C13 N4 C17 34.7(12) . . . . ?
C11 C13 N4 C17 -141.4(9) . . . . ?
C14 C13 N4 C16 -143.5(7) . . . . ?
C11 C13 N4 C16 40.4(10) . . . . ?
N5 C16 N4A C17A -5.2(10) . . . . ?
N5 C16 N4A C13A -172.2(7) . . . . ?
C18A C17A N4A C16 9.2(16) . . . . ?
C18A C17A N4A C13A 175.2(12) . . . . ?
C14 C13A N4A C16 132.8(8) . . . . ?
C11A C13A N4A C16 -57.0(11) . . . . ?
C14 C13A N4A C17A -31.2(15) . . . . ?
C11A C13A N4A C17A 139.0(12) . . . . ?
C17A C18A N5 C16 6.8(16) . . . . ?
C17A C18A N5 Zn1 171.2(10) . . . 1_645 ?
N4A C16 N5 C18A -0.9(11) . . . . ?
N4 C16 N5 C18 -1.1(7) . . . . ?
N4A C16 N5 Zn1 -166.3(5) . . . 1_645 ?
N4 C16 N5 Zn1 159.1(4) . . . 1_645 ?
C17 C18 N5 C16 -3.1(10) . . . . ?
C17 C18 N5 Zn1 -161.4(6) . . . 1_645 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5B O3 0.85 2.18 3.026(4) 179.1 3_666
O5 H5C O6 0.85 1.96 2.773(5) 160.1 .
O6 H6B O2 0.85 1.95 2.785(4) 168.0 3_676
O6 H6C O3 0.86 2.06 2.913(4) 175.8 4_575
N3 H3A O5 0.86 1.90 2.713(9) 157.9 .
N3A H3AA O5 0.86 2.08 2.921(8) 164.9 .

_refine_diff_density_max         0.535
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.077

####################################################################### 
# 
# 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 1423963'
_audit_update_record             
;
2015-09-12 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H29 Cd N5 O5'
_chemical_formula_sum            'C30 H29 Cd N5 O5'
_chemical_formula_weight         651.99

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

_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                   10.209(2)
_cell_length_b                   17.349(3)
_cell_length_c                   17.192(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.73(3)
_cell_angle_gamma                90
_cell_volume                     3024.0(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    26685
_cell_measurement_theta_min      3.090418
_cell_measurement_theta_max      27.477655

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             1328
_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    0.768
_shelx_estimated_absorpt_T_min   0.802
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  0.858
_exptl_absorpt_process_details   
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30721
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.091
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6915
_reflns_number_gt                5338
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0535P)²+3.4185P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6915
_refine_ls_number_parameters     398
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1239
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.083
_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 0.35592(3) 0.45524(2) 0.43294(2) 0.03388(10) Uani 1 1 d . . . . .
O1 O 0.5132(3) 0.35639(18) 0.4631(2) 0.0548(8) Uani 1 1 d . . . . .
O2 O 0.6148(3) 0.46816(15) 0.45268(17) 0.0421(7) Uani 1 1 d . . . . .
O3 O 1.1063(3) 0.46083(16) 0.41959(18) 0.0450(7) Uani 1 1 d . . . . .
O4 O 1.2165(3) 0.36786(19) 0.48625(18) 0.0509(8) Uani 1 1 d . . . . .
O5 O 0.3597(5) 0.2321(3) 0.5230(3) 0.1134(17) Uani 1 1 d . . . . .
H5C H 0.4213 0.2559 0.5039 0.136 Uiso 1 1 d R U . . .
H5D H 0.3136 0.2715 0.5086 0.136 Uiso 1 1 d R U . . .
N1 N 0.3205(4) 0.3818(2) 0.3170(2) 0.0490(9) Uani 1 1 d . . . . .
N2 N 0.2657(3) 0.27218(19) 0.2557(2) 0.0392(8) Uani 1 1 d . . . . .
N3 N 0.0922(4) -0.03511(18) 0.2183(2) 0.0472(9) Uani 1 1 d . . . . .
H3A H 0.0140 -0.0393 0.1939 0.057 Uiso 1 1 calc R U . . .
N4 N 0.3303(3) -0.31880(19) 0.3100(2) 0.0424(8) Uani 1 1 d . . . . .
N5 N 0.3662(3) -0.43486(18) 0.3605(2) 0.0412(8) Uani 1 1 d . . . . .
C1 C 0.2972(5) 0.3078(2) 0.3248(3) 0.0489(11) Uani 1 1 d . . . . .
H1A H 0.3021 0.2828 0.3729 0.059 Uiso 1 1 calc R U . . .
C2 C 0.3043(5) 0.3944(3) 0.2384(3) 0.0553(12) Uani 1 1 d . . . . .
H2A H 0.3139 0.4419 0.2146 0.066 Uiso 1 1 calc R U . . .
C3 C 0.2722(5) 0.3278(3) 0.1996(3) 0.0549(12) Uani 1 1 d . . . . .
H3B H 0.2575 0.3211 0.1456 0.066 Uiso 1 1 calc R U . . .
C4 C 0.2254(4) 0.1931(2) 0.2453(2) 0.0375(9) Uani 1 1 d . . . . .
C5 C 0.1527(4) 0.1690(2) 0.1769(2) 0.0437(10) Uani 1 1 d . . . . .
H5B H 0.1303 0.2040 0.1365 0.052 Uiso 1 1 calc R U . . .
C6 C 0.1131(4) 0.0929(2) 0.1684(2) 0.0415(9) Uani 1 1 d . . . . .
H6A H 0.0655 0.0771 0.1216 0.050 Uiso 1 1 calc R U . . .
C7 C 0.1429(4) 0.0397(2) 0.2279(2) 0.0395(9) Uani 1 1 d . . . . .
C8 C 0.2169(5) 0.0647(2) 0.2967(3) 0.0515(12) Uani 1 1 d . . . . .
H8A H 0.2385 0.0300 0.3374 0.062 Uiso 1 1 calc R U . . .
C9 C 0.2587(5) 0.1403(2) 0.3053(3) 0.0484(11) Uani 1 1 d . . . . .
H9A H 0.3090 0.1559 0.3512 0.058 Uiso 1 1 calc R U . . .
C10 C 0.1545(4) -0.1035(2) 0.2439(2) 0.0382(9) Uani 1 1 d . . . . .
C11 C 0.0794(4) -0.1704(2) 0.2428(3) 0.0430(10) Uani 1 1 d . . . . .
H11A H -0.0110 -0.1676 0.2278 0.052 Uiso 1 1 calc R U . . .
C12 C 0.1360(4) -0.2413(2) 0.2635(3) 0.0439(10) Uani 1 1 d . . . . .
H12A H 0.0843 -0.2856 0.2607 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2696(4) -0.2458(2) 0.2884(3) 0.0405(9) Uani 1 1 d . . . . .
C14 C 0.3459(4) -0.1799(3) 0.2905(3) 0.0544(12) Uani 1 1 d . . . . .
H14A H 0.4357 -0.1827 0.3074 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2897(4) -0.1100(3) 0.2677(3) 0.0537(12) Uani 1 1 d . . . . .
H15A H 0.3427 -0.0663 0.2682 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2799(4) -0.3778(2) 0.3472(2) 0.0397(9) Uani 1 1 d . . . . .
H16A H 0.1950 -0.3787 0.3617 0.048 Uiso 1 1 calc R U . . .
C17 C 0.4565(5) -0.3403(3) 0.2984(4) 0.0687(16) Uani 1 1 d . . . . .
H17A H 0.5160 -0.3115 0.2733 0.082 Uiso 1 1 calc R U . . .
C18 C 0.4774(5) -0.4106(3) 0.3300(3) 0.0640(14) Uani 1 1 d . . . . .
H18A H 0.5554 -0.4385 0.3311 0.077 Uiso 1 1 calc R U . . .
C19 C 0.6166(4) 0.3947(2) 0.4584(2) 0.0370(9) Uani 1 1 d . . . . .
C20 C 1.1094(4) 0.3976(3) 0.4554(2) 0.0392(9) Uani 1 1 d . . . . .
C21 C 0.7459(3) 0.3531(2) 0.4598(2) 0.0329(8) Uani 1 1 d . . . . .
C22 C 0.8625(3) 0.3940(2) 0.4572(2) 0.0323(8) Uani 1 1 d . . . . .
H22A H 0.8609 0.4474 0.4530 0.039 Uiso 1 1 calc R U . . .
C23 C 0.9820(4) 0.3543(2) 0.4608(2) 0.0336(8) Uani 1 1 d . . . . .
C24 C 0.9832(4) 0.2747(2) 0.4669(2) 0.0404(9) Uani 1 1 d . . . . .
H24A H 1.0637 0.2491 0.4708 0.048 Uiso 1 1 calc R U . . .
C25 C 0.8674(4) 0.2315(2) 0.4674(3) 0.0411(9) Uani 1 1 d . . . . .
C26 C 0.7487(4) 0.2728(2) 0.4643(3) 0.0397(9) Uani 1 1 d . . . . .
H26A H 0.6700 0.2461 0.4653 0.048 Uiso 1 1 calc R U . . .
C27 C 0.8709(5) 0.1440(3) 0.4707(3) 0.0603(13) Uani 1 1 d . . . . .
C28 C 0.777(3) 0.1131(11) 0.4030(15) 0.112(3) Uani 0.318(7) 1 d . U P A 1
H28A H 0.8020 0.1320 0.3545 0.168 Uiso 0.318(7) 1 calc R U P A 1
H28B H 0.7794 0.0578 0.4032 0.168 Uiso 0.318(7) 1 calc R U P A 1
H28C H 0.6886 0.1300 0.4085 0.168 Uiso 0.318(7) 1 calc R U P A 1
C28A C 0.9018(15) 0.1112(5) 0.3963(7) 0.111(2) Uani 0.682(7) 1 d . U P A 2
H28D H 0.9815 0.1339 0.3824 0.166 Uiso 0.682(7) 1 calc R U P A 2
H28E H 0.9134 0.0564 0.4019 0.166 Uiso 0.682(7) 1 calc R U P A 2
H28F H 0.8307 0.1217 0.3561 0.166 Uiso 0.682(7) 1 calc R U P A 2
C29 C 1.011(3) 0.1108(11) 0.4620(16) 0.112(3) Uani 0.318(7) 1 d . U P A 1
H29A H 1.0399 0.1292 0.4141 0.168 Uiso 0.318(7) 1 calc R U P A 1
H29B H 1.0724 0.1274 0.5055 0.168 Uiso 0.318(7) 1 calc R U P A 1
H29C H 1.0075 0.0555 0.4611 0.168 Uiso 0.318(7) 1 calc R U P A 1
C29A C 0.9760(14) 0.1163(5) 0.5377(7) 0.113(2) Uani 0.682(7) 1 d . U P A 2
H29D H 0.9563 0.1376 0.5866 0.170 Uiso 0.682(7) 1 calc R U P A 2
H29E H 0.9746 0.0611 0.5406 0.170 Uiso 0.682(7) 1 calc R U P A 2
H29F H 1.0618 0.1332 0.5273 0.170 Uiso 0.682(7) 1 calc R U P A 2
C30 C 0.831(4) 0.1144(11) 0.5450(16) 0.112(3) Uani 0.318(7) 1 d . U P A 1
H30A H 0.8340 0.0591 0.5450 0.169 Uiso 0.318(7) 1 calc R U P A 1
H30B H 0.8893 0.1339 0.5882 0.169 Uiso 0.318(7) 1 calc R U P A 1
H30C H 0.7422 0.1309 0.5500 0.169 Uiso 0.318(7) 1 calc R U P A 1
C30A C 0.7476(14) 0.1100(5) 0.4943(8) 0.113(2) Uani 0.682(7) 1 d . U P A 2
H30D H 0.7295 0.1323 0.5430 0.169 Uiso 0.682(7) 1 calc R U P A 2
H30E H 0.6756 0.1205 0.4546 0.169 Uiso 0.682(7) 1 calc R U P A 2
H30F H 0.7582 0.0553 0.5004 0.169 Uiso 0.682(7) 1 calc R U P A 2


_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 N5 2.286(3) 1_565 ?
Cd1 O4 2.339(3) 1_455 ?
Cd1 N1 2.358(4) . ?
Cd1 O2 2.363(3) 3_666 ?
Cd1 O1 2.365(3) . ?
Cd1 O3 2.534(3) 1_455 ?
Cd1 O2 2.635(3) . ?
O1 C19 1.258(5) . ?
O2 C19 1.278(5) . ?
O2 Cd1 2.363(3) 3_666 ?
O3 C20 1.257(5) . ?
O3 Cd1 2.534(3) 1_655 ?
O4 C20 1.267(5) . ?
O4 Cd1 2.339(3) 1_655 ?
O5 H5C 0.8501 . ?
O5 H5D 0.8500 . ?
N1 C1 1.316(5) . ?
N1 C2 1.360(6) . ?
N2 C1 1.344(5) . ?
N2 C3 1.372(5) . ?
N2 C4 1.437(5) . ?
N3 C10 1.394(5) . ?
N3 C7 1.400(5) . ?
N3 H3A 0.8600 . ?
N4 C16 1.341(5) . ?
N4 C17 1.378(6) . ?
N4 C13 1.439(5) . ?
N5 C16 1.326(5) . ?
N5 C18 1.372(6) . ?
N5 Cd1 2.286(3) 1_545 ?
C1 H1A 0.9300 . ?
C2 C3 1.355(6) . ?
C2 H2A 0.9300 . ?
C3 H3B 0.9300 . ?
C4 C5 1.381(6) . ?
C4 C9 1.391(6) . ?
C5 C6 1.384(6) . ?
C5 H5B 0.9300 . ?
C6 C7 1.385(6) . ?
C6 H6A 0.9300 . ?
C7 C8 1.396(6) . ?
C8 C9 1.381(6) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 C11 1.390(5) . ?
C10 C15 1.397(6) . ?
C11 C12 1.387(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.384(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.382(6) . ?
C14 C15 1.379(6) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.341(6) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C21 1.503(5) . ?
C20 C23 1.514(5) . ?
C21 C22 1.391(5) . ?
C21 C26 1.394(5) . ?
C22 C23 1.395(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.385(5) . ?
C24 C25 1.401(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.405(5) . ?
C25 C27 1.519(6) . ?
C26 H26A 0.9300 . ?
C27 C28A 1.467(12) . ?
C27 C30 1.48(3) . ?
C27 C30A 1.489(13) . ?
C27 C28 1.52(3) . ?
C27 C29A 1.554(12) . ?
C27 C29 1.57(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C30A H30D 0.9600 . ?
C30A H30E 0.9600 . ?
C30A H30F 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
N5 Cd1 O4 145.35(11) 1_565 1_455 ?
N5 Cd1 N1 90.12(12) 1_565 . ?
O4 Cd1 N1 86.63(12) 1_455 . ?
N5 Cd1 O2 88.57(11) 1_565 3_666 ?
O4 Cd1 O2 93.54(11) 1_455 3_666 ?
N1 Cd1 O2 177.93(11) . 3_666 ?
N5 Cd1 O1 130.61(12) 1_565 . ?
O4 Cd1 O1 82.70(10) 1_455 . ?
N1 Cd1 O1 79.99(12) . . ?
O2 Cd1 O1 102.07(11) 3_666 . ?
N5 Cd1 O3 91.63(11) 1_565 1_455 ?
O4 Cd1 O3 53.73(10) 1_455 1_455 ?
N1 Cd1 O3 83.76(12) . 1_455 ?
O2 Cd1 O3 94.68(10) 3_666 1_455 ?
O1 Cd1 O3 134.23(10) . 1_455 ?
N5 Cd1 O2 83.69(11) 1_565 . ?
O4 Cd1 O2 130.71(9) 1_455 . ?
N1 Cd1 O2 101.94(12) . . ?
O2 Cd1 O2 79.51(10) 3_666 . ?
O1 Cd1 O2 52.29(9) . . ?
O3 Cd1 O2 172.59(9) 1_455 . ?
C19 O1 Cd1 99.0(3) . . ?
C19 O2 Cd1 119.8(2) . 3_666 ?
C19 O2 Cd1 86.0(2) . . ?
Cd1 O2 Cd1 100.49(10) 3_666 . ?
C20 O3 Cd1 87.4(2) . 1_655 ?
C20 O4 Cd1 96.2(3) . 1_655 ?
H5C O5 H5D 84.6 . . ?
C1 N1 C2 104.8(4) . . ?
C1 N1 Cd1 116.9(3) . . ?
C2 N1 Cd1 137.9(3) . . ?
C1 N2 C3 105.8(4) . . ?
C1 N2 C4 125.7(4) . . ?
C3 N2 C4 128.4(4) . . ?
C10 N3 C7 127.1(4) . . ?
C10 N3 H3A 116.4 . . ?
C7 N3 H3A 116.4 . . ?
C16 N4 C17 106.2(3) . . ?
C16 N4 C13 128.1(3) . . ?
C17 N4 C13 125.6(4) . . ?
C16 N5 C18 105.5(3) . . ?
C16 N5 Cd1 130.1(3) . 1_545 ?
C18 N5 Cd1 123.9(3) . 1_545 ?
N1 C1 N2 112.7(4) . . ?
N1 C1 H1A 123.6 . . ?
N2 C1 H1A 123.6 . . ?
C3 C2 N1 110.3(4) . . ?
C3 C2 H2A 124.9 . . ?
N1 C2 H2A 124.9 . . ?
C2 C3 N2 106.4(4) . . ?
C2 C3 H3B 126.8 . . ?
N2 C3 H3B 126.8 . . ?
C5 C4 C9 119.5(4) . . ?
C5 C4 N2 120.8(4) . . ?
C9 C4 N2 119.7(4) . . ?
C4 C5 C6 120.0(4) . . ?
C4 C5 H5B 120.0 . . ?
C6 C5 H5B 120.0 . . ?
C5 C6 C7 121.4(4) . . ?
C5 C6 H6A 119.3 . . ?
C7 C6 H6A 119.3 . . ?
C6 C7 C8 118.0(4) . . ?
C6 C7 N3 118.9(4) . . ?
C8 C7 N3 123.0(4) . . ?
C9 C8 C7 121.0(4) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C8 C9 C4 120.0(4) . . ?
C8 C9 H9A 120.0 . . ?
C4 C9 H9A 120.0 . . ?
C11 C10 N3 118.4(4) . . ?
C11 C10 C15 117.5(4) . . ?
N3 C10 C15 124.0(4) . . ?
C12 C11 C10 121.6(4) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 N4 119.9(4) . . ?
C12 C13 N4 120.6(4) . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C10 121.1(4) . . ?
C14 C15 H15A 119.4 . . ?
C10 C15 H15A 119.4 . . ?
N5 C16 N4 111.6(3) . . ?
N5 C16 H16A 124.2 . . ?
N4 C16 H16A 124.2 . . ?
C18 C17 N4 107.1(4) . . ?
C18 C17 H17A 126.4 . . ?
N4 C17 H17A 126.4 . . ?
C17 C18 N5 109.5(4) . . ?
C17 C18 H18A 125.2 . . ?
N5 C18 H18A 125.2 . . ?
O1 C19 O2 121.8(4) . . ?
O1 C19 C21 119.1(4) . . ?
O2 C19 C21 119.0(3) . . ?
O3 C20 O4 122.1(4) . . ?
O3 C20 C23 119.3(3) . . ?
O4 C20 C23 118.6(4) . . ?
C22 C21 C26 120.0(3) . . ?
C22 C21 C19 120.5(3) . . ?
C26 C21 C19 119.5(3) . . ?
C21 C22 C23 119.6(3) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 C20 119.9(3) . . ?
C22 C23 C20 120.4(3) . . ?
C23 C24 C25 122.3(4) . . ?
C23 C24 H24A 118.8 . . ?
C25 C24 H24A 118.8 . . ?
C24 C25 C26 116.8(4) . . ?
C24 C25 C27 121.3(4) . . ?
C26 C25 C27 121.9(4) . . ?
C21 C26 C25 121.6(4) . . ?
C21 C26 H26A 119.2 . . ?
C25 C26 H26A 119.2 . . ?
C28A C27 C30A 111.0(8) . . ?
C28A C27 C25 111.2(5) . . ?
C30 C27 C25 111.8(9) . . ?
C30A C27 C25 112.9(5) . . ?
C30 C27 C28 108.9(16) . . ?
C25 C27 C28 108.3(8) . . ?
C28A C27 C29A 109.0(7) . . ?
C30A C27 C29A 102.0(8) . . ?
C25 C27 C29A 110.3(5) . . ?
C30 C27 C29 107.8(15) . . ?
C25 C27 C29 112.4(9) . . ?
C28 C27 C29 107.6(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C29A H29D 109.5 . . ?
C27 C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C27 C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C30A H30D 109.5 . . ?
C27 C30A H30E 109.5 . . ?
H30D C30A H30E 109.5 . . ?
C27 C30A H30F 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 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
C2 N1 C1 N2 -0.6(5) . . . . ?
Cd1 N1 C1 N2 173.9(3) . . . . ?
C3 N2 C1 N1 1.3(5) . . . . ?
C4 N2 C1 N1 -175.0(4) . . . . ?
C1 N1 C2 C3 -0.4(6) . . . . ?
Cd1 N1 C2 C3 -173.1(4) . . . . ?
N1 C2 C3 N2 1.1(6) . . . . ?
C1 N2 C3 C2 -1.4(5) . . . . ?
C4 N2 C3 C2 174.7(4) . . . . ?
C1 N2 C4 C5 157.2(4) . . . . ?
C3 N2 C4 C5 -18.3(6) . . . . ?
C1 N2 C4 C9 -22.1(6) . . . . ?
C3 N2 C4 C9 162.5(4) . . . . ?
C9 C4 C5 C6 0.2(6) . . . . ?
N2 C4 C5 C6 -179.1(4) . . . . ?
C4 C5 C6 C7 1.1(7) . . . . ?
C5 C6 C7 C8 -1.3(6) . . . . ?
C5 C6 C7 N3 175.4(4) . . . . ?
C10 N3 C7 C6 143.5(4) . . . . ?
C10 N3 C7 C8 -39.9(7) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
N3 C7 C8 C9 -176.3(4) . . . . ?
C7 C8 C9 C4 1.0(7) . . . . ?
C5 C4 C9 C8 -1.2(7) . . . . ?
N2 C4 C9 C8 178.1(4) . . . . ?
C7 N3 C10 C11 167.3(4) . . . . ?
C7 N3 C10 C15 -15.4(7) . . . . ?
N3 C10 C11 C12 176.6(4) . . . . ?
C15 C10 C11 C12 -0.8(7) . . . . ?
C10 C11 C12 C13 2.1(7) . . . . ?
C11 C12 C13 C14 -1.6(7) . . . . ?
C11 C12 C13 N4 -179.8(4) . . . . ?
C16 N4 C13 C14 145.0(5) . . . . ?
C17 N4 C13 C14 -32.4(7) . . . . ?
C16 N4 C13 C12 -36.8(7) . . . . ?
C17 N4 C13 C12 145.8(5) . . . . ?
C12 C13 C14 C15 -0.2(7) . . . . ?
N4 C13 C14 C15 178.0(5) . . . . ?
C13 C14 C15 C10 1.6(8) . . . . ?
C11 C10 C15 C14 -1.1(7) . . . . ?
N3 C10 C15 C14 -178.3(5) . . . . ?
C18 N5 C16 N4 0.0(5) . . . . ?
Cd1 N5 C16 N4 171.8(3) 1_545 . . . ?
C17 N4 C16 N5 0.6(5) . . . . ?
C13 N4 C16 N5 -177.2(4) . . . . ?
C16 N4 C17 C18 -1.0(6) . . . . ?
C13 N4 C17 C18 176.9(5) . . . . ?
N4 C17 C18 N5 1.0(7) . . . . ?
C16 N5 C18 C17 -0.6(6) . . . . ?
Cd1 N5 C18 C17 -173.0(4) 1_545 . . . ?
Cd1 O1 C19 O2 10.4(4) . . . . ?
Cd1 O1 C19 C21 -169.7(3) . . . . ?
Cd1 O2 C19 O1 90.5(4) 3_666 . . . ?
Cd1 O2 C19 O1 -9.3(4) . . . . ?
Cd1 O2 C19 C21 -89.3(4) 3_666 . . . ?
Cd1 O2 C19 C21 170.9(3) . . . . ?
Cd1 O3 C20 O4 7.8(4) 1_655 . . . ?
Cd1 O3 C20 C23 -170.9(3) 1_655 . . . ?
Cd1 O4 C20 O3 -8.4(4) 1_655 . . . ?
Cd1 O4 C20 C23 170.2(3) 1_655 . . . ?
O1 C19 C21 C22 -178.0(4) . . . . ?
O2 C19 C21 C22 1.9(6) . . . . ?
O1 C19 C21 C26 1.5(6) . . . . ?
O2 C19 C21 C26 -178.6(4) . . . . ?
C26 C21 C22 C23 -1.3(6) . . . . ?
C19 C21 C22 C23 178.1(3) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C21 C22 C23 C20 178.1(3) . . . . ?
O3 C20 C23 C24 151.3(4) . . . . ?
O4 C20 C23 C24 -27.4(6) . . . . ?
O3 C20 C23 C22 -26.7(6) . . . . ?
O4 C20 C23 C22 154.5(4) . . . . ?
C22 C23 C24 C25 1.9(6) . . . . ?
C20 C23 C24 C25 -176.2(4) . . . . ?
C23 C24 C25 C26 -2.3(6) . . . . ?
C23 C24 C25 C27 177.4(4) . . . . ?
C22 C21 C26 C25 0.9(6) . . . . ?
C19 C21 C26 C25 -178.6(4) . . . . ?
C24 C25 C26 C21 0.9(6) . . . . ?
C27 C25 C26 C21 -178.8(4) . . . . ?
C24 C25 C27 C28A -71.5(9) . . . . ?
C26 C25 C27 C28A 108.1(8) . . . . ?
C24 C25 C27 C30 113.7(16) . . . . ?
C26 C25 C27 C30 -66.6(16) . . . . ?
C24 C25 C27 C30A 163.0(7) . . . . ?
C26 C25 C27 C30A -17.4(9) . . . . ?
C24 C25 C27 C28 -126.4(13) . . . . ?
C26 C25 C27 C28 53.3(13) . . . . ?
C24 C25 C27 C29A 49.6(8) . . . . ?
C26 C25 C27 C29A -130.8(7) . . . . ?
C24 C25 C27 C29 -7.7(13) . . . . ?
C26 C25 C27 C29 172.0(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5C O1 0.85 2.14 2.923(6) 153.7 .
O5 H5D O4 0.85 1.96 2.805(6) 173.5 1_455
N3 H3A O3 0.86 2.18 2.933(5) 146.0 2_645

_refine_diff_density_max         0.824
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.083

