# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2016

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

data_ZnMOFazo
_database_code_depnum_ccdc_archive 'CCDC 1478748'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ZnMOFazo
_chemical_melting_point          ?
_chemical_formula_moiety         'C104 H88 N24 O20 Zn4'
_chemical_formula_sum            'C104 H88 N24 O20 Zn4'
_chemical_formula_weight         2255.46

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

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

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

_cell_length_a                   15.014(3)
_cell_length_b                   18.539(4)
_cell_length_c                   19.763(4)
_cell_angle_alpha                89.57(3)
_cell_angle_beta                 78.43(3)
_cell_angle_gamma                70.48(3)
_cell_volume                     5068(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    32101
_cell_measurement_theta_min      6.02
_cell_measurement_theta_max      54.95

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.046
_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_process_details   'Rigaku Rapid Auto'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'imaging plate'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49468
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.011
_diffrn_reflns_theta_max         27.476
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             22567
_reflns_number_gt                15017
_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       'Rigaku Rapid Auto'
_computing_cell_refinement       'Rigaku Rapid Auto'
_computing_data_reduction        'Rigaku Rapid Auto'
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_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)+(0.0814P)²+4.3284P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22567
_refine_ls_number_parameters     1369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1693
_refine_ls_wR_factor_gt          0.1367
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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 0.51620(3) 1.14039(2) 0.76285(2) 0.01781(11) Uani 1 1 d . . . . .
Zn2 Zn 0.49989(3) 0.69434(2) 0.97687(2) 0.01880(11) Uani 1 1 d . . . . .
Zn3 Zn 0.49684(3) 0.19580(2) 0.51144(2) 0.02041(11) Uani 1 1 d . . . . .
Zn4 Zn 0.53318(3) 0.63262(2) 0.72523(2) 0.01981(11) Uani 1 1 d . . . . .
O1 O 0.5335(2) 1.24165(15) 0.72748(13) 0.0243(6) Uani 1 1 d . . . . .
O2 O 0.4858(2) 1.19010(15) 0.86296(13) 0.0259(6) Uani 1 1 d . . . . .
O3 O 0.5111(2) 1.03632(15) 0.79472(12) 0.0217(6) Uani 1 1 d . . . . .
O4 O 0.4970(2) 1.05388(16) 0.90889(14) 0.0316(7) Uani 1 1 d . . . . .
O5 O 0.4868(2) 0.80918(15) 1.00075(13) 0.0233(6) Uani 1 1 d . . . . .
O6 O 0.5096(2) 0.77677(16) 0.89129(13) 0.0310(7) Uani 1 1 d . . . . .
O7 O 0.5104(2) 0.58908(14) 0.94142(12) 0.0207(6) Uani 1 1 d . . . . .
O8 O 0.5219(2) 0.61965(15) 0.83195(13) 0.0239(6) Uani 1 1 d . . . . .
O9 O 0.5197(2) 0.31382(15) 0.91647(13) 0.0250(6) Uani 1 1 d . . . . .
O10 O 0.5117(2) 0.35739(16) 0.81262(14) 0.0314(7) Uani 1 1 d . . . . .
O11 O 0.5385(2) 0.11856(14) 0.65179(12) 0.0197(6) Uani 1 1 d . . . . .
O12 O 0.4830(2) 0.10220(14) 0.55841(12) 0.0206(6) Uani 1 1 d . . . . .
O13 O 0.5019(2) -0.13321(16) 0.69294(14) 0.0314(7) Uani 1 1 d . . . . .
O14 O 0.4880(2) -0.17406(15) 0.59182(13) 0.0222(6) Uani 1 1 d . . . . .
O15 O 0.4735(2) 0.28881(16) 0.61072(14) 0.0295(7) Uani 1 1 d . . . . .
O16 O 0.5060(2) 0.30296(15) 0.49957(14) 0.0270(7) Uani 1 1 d . . . . .
O17 O 0.5159(3) 0.54877(17) 0.58721(14) 0.0408(9) Uani 1 1 d . . . . .
O18 O 0.5268(2) 0.52856(15) 0.69761(13) 0.0250(6) Uani 1 1 d . . . . .
O19 O 0.5520(2) 0.67136(16) 0.62573(13) 0.0264(6) Uani 1 1 d . . . . .
O20 O 0.5482(2) 0.73572(16) 0.75505(14) 0.0306(7) Uani 1 1 d . . . . .
N1 N 0.6721(3) 1.0964(2) 0.76079(17) 0.0257(7) Uani 1 1 d . . . . .
N2 N 0.9707(3) 1.0316(3) 0.7531(2) 0.0414(10) Uani 1 1 d . . . . .
N3 N 0.9979(3) 1.0081(3) 0.8068(2) 0.0438(10) Uani 1 1 d . . . . .
N4 N 0.3592(2) 1.17795(19) 0.76644(16) 0.0231(7) Uani 1 1 d . . . . .
N5 N 0.0598(3) 1.2361(2) 0.7771(2) 0.0369(9) Uani 1 1 d . . . . .
N6 N 0.0339(3) 1.2521(2) 0.7214(2) 0.0390(9) Uani 1 1 d . . . . .
N7 N 0.6565(2) 0.66224(19) 0.96563(17) 0.0249(7) Uani 1 1 d . . . . .
N8 N 0.9559(3) 0.5993(2) 0.9535(2) 0.0393(10) Uani 1 1 d . . . . .
N9 N 0.9805(3) 0.6197(2) 1.0051(2) 0.0379(9) Uani 1 1 d . . . . .
N10 N 0.3431(3) 0.73819(19) 0.98438(17) 0.0248(7) Uani 1 1 d . . . . .
N11 N 0.0429(3) 0.8416(3) 1.0026(2) 0.0453(11) Uani 1 1 d . . . . .
N12 N 0.0070(3) 0.8185(3) 0.9598(2) 0.0440(10) Uani 1 1 d . . . . .
N13 N 0.6564(2) 0.15888(19) 0.49660(17) 0.0241(7) Uani 1 1 d . . . . .
N14 N 0.9570(3) 0.1046(2) 0.47022(19) 0.0362(9) Uani 1 1 d . . . . .
N15 N 0.9848(3) 0.1142(2) 0.52411(19) 0.0356(9) Uani 1 1 d . . . . .
N16 N 0.3362(3) 0.2497(2) 0.51621(18) 0.0294(8) Uani 1 1 d . . . . .
N17 N 0.0420(3) 0.3603(2) 0.5105(2) 0.0369(9) Uani 1 1 d . . . . .
N18 N 0.0075(3) 0.3285(3) 0.4725(2) 0.0421(10) Uani 1 1 d . . . . .
N19 N 0.6900(3) 0.5772(2) 0.70851(17) 0.0259(8) Uani 1 1 d . . . . .
N20 N 0.9891(3) 0.5021(3) 0.6986(2) 0.0420(10) Uani 1 1 d . . . . .
N21 N 1.0133(3) 0.4734(2) 0.7525(2) 0.0383(9) Uani 1 1 d . . . . .
N22 N 0.3748(3) 0.6814(2) 0.74045(17) 0.0298(8) Uani 1 1 d . . . . .
N23 N 0.0769(4) 0.7801(3) 0.7341(3) 0.0642(14) Uani 1 1 d . . . . .
N24 N 0.0346(4) 0.7369(3) 0.7483(3) 0.0682(16) Uani 1 1 d . . . . .
C1 C 0.5050(3) 1.0140(2) 0.85651(18) 0.0188(8) Uani 1 1 d . . . . .
C2 C 0.5084(3) 0.9330(2) 0.86388(19) 0.0197(8) Uani 1 1 d . . . . .
H2 H 0.5203 0.9007 0.8236 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4949(3) 0.9055(2) 0.92562(18) 0.0184(8) Uani 1 1 d . . . . .
H3 H 0.4830 0.9395 0.9647 0.022 Uiso 1 1 calc R U . . .
C4 C 0.4968(3) 0.8269(2) 0.93910(19) 0.0219(8) Uani 1 1 d . . . . .
C5 C 0.5164(3) 0.5735(2) 0.87775(18) 0.0164(7) Uani 1 1 d . . . . .
C6 C 0.5167(3) 0.4964(2) 0.85669(18) 0.0181(8) Uani 1 1 d . . . . .
H6 H 0.5174 0.4862 0.8095 0.022 Uiso 1 1 calc R U . . .
C7 C 0.5162(3) 0.4414(2) 0.89923(18) 0.0174(8) Uani 1 1 d . . . . .
H7 H 0.5167 0.4498 0.9465 0.021 Uiso 1 1 calc R U . . .
C8 C 0.5147(3) 0.3658(2) 0.87416(17) 0.0168(7) Uani 1 1 d . . . . .
C9 C 0.5069(3) 0.0814(2) 0.61557(18) 0.0175(8) Uani 1 1 d . . . . .
C10 C 0.4986(3) 0.0076(2) 0.64089(18) 0.0203(8) Uani 1 1 d . . . . .
H10 H 0.4988 -0.0006 0.6884 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4910(3) -0.0476(2) 0.60300(18) 0.0180(7) Uani 1 1 d . . . . .
H11 H 0.4839 -0.0393 0.5566 0.022 Uiso 1 1 calc R U . . .
C12 C 0.4935(3) -0.1230(2) 0.63187(19) 0.0194(8) Uani 1 1 d . . . . .
C13 C 0.5198(3) 0.5086(2) 0.63763(19) 0.0218(8) Uani 1 1 d . . . . .
C14 C 0.5130(3) 0.4303(2) 0.62985(18) 0.0192(8) Uani 1 1 d . . . . .
H14 H 0.5169 0.3989 0.6682 0.023 Uiso 1 1 calc R U . . .
C15 C 0.5019(3) 0.4035(2) 0.57182(19) 0.0205(8) Uani 1 1 d . . . . .
H15 H 0.4996 0.4352 0.5338 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4926(3) 0.3280(2) 0.56157(19) 0.0217(8) Uani 1 1 d . . . . .
C17 C 0.7347(3) 1.1039(3) 0.7057(2) 0.0361(11) Uani 1 1 d . . . . .
H17 H 0.7105 1.1253 0.6665 0.043 Uiso 1 1 calc R U . . .
C18 C 0.8329(4) 1.0824(3) 0.7022(2) 0.0396(11) Uani 1 1 d . . . . .
H18 H 0.8752 1.0888 0.6617 0.047 Uiso 1 1 calc R U . . .
C19 C 0.8678(3) 1.0515(3) 0.7590(2) 0.0351(10) Uani 1 1 d . . . . .
C20 C 0.8045(3) 1.0415(3) 0.8166(2) 0.0361(11) Uani 1 1 d . . . . .
H20 H 0.8272 1.0190 0.8560 0.043 Uiso 1 1 calc R U . . .
C21 C 0.7073(3) 1.0654(3) 0.8151(2) 0.0320(10) Uani 1 1 d . . . . .
H21 H 0.6633 1.0595 0.8548 0.038 Uiso 1 1 calc R U . . .
C22 C 1.0992(4) 0.9896(3) 0.8014(3) 0.0410(12) Uani 1 1 d . . . . .
C23 C 1.1589(4) 1.0110(3) 0.7495(3) 0.0451(13) Uani 1 1 d . . . . .
H23 H 1.1333 1.0403 0.7139 0.054 Uiso 1 1 calc R U . . .
C24 C 1.2568(4) 0.9897(4) 0.7491(3) 0.0595(16) Uani 1 1 d . . . . .
H24 H 1.2983 1.0057 0.7141 0.071 Uiso 1 1 calc R U . . .
C25 C 1.2939(4) 0.9449(4) 0.8003(3) 0.0558(16) Uani 1 1 d . . . . .
H25 H 1.3612 0.9289 0.7993 0.067 Uiso 1 1 calc R U . . .
C26 C 1.2343(4) 0.9234(4) 0.8523(3) 0.0640(18) Uani 1 1 d . . . . .
H26 H 1.2603 0.8928 0.8872 0.077 Uiso 1 1 calc R U . . .
C27 C 1.1360(4) 0.9461(4) 0.8539(3) 0.0602(16) Uani 1 1 d . . . . .
H27 H 1.0942 0.9323 0.8904 0.072 Uiso 1 1 calc R U . . .
C28 C 0.2996(3) 1.1654(3) 0.8214(2) 0.0327(10) Uani 1 1 d . . . . .
H28 H 0.3262 1.1420 0.8591 0.039 Uiso 1 1 calc R U . . .
C29 C 0.2014(3) 1.1844(3) 0.8263(2) 0.0358(11) Uani 1 1 d . . . . .
H29 H 0.1615 1.1752 0.8667 0.043 Uiso 1 1 calc R U . . .
C30 C 0.1624(3) 1.2174(3) 0.7710(2) 0.0299(9) Uani 1 1 d . . . . .
C31 C 0.2232(3) 1.2314(3) 0.7137(2) 0.0325(10) Uani 1 1 d . . . . .
H31 H 0.1986 1.2539 0.6749 0.039 Uiso 1 1 calc R U . . .
C32 C 0.3210(3) 1.2118(2) 0.7141(2) 0.0274(9) Uani 1 1 d . . . . .
H32 H 0.3622 1.2230 0.6755 0.033 Uiso 1 1 calc R U . . .
C33 C -0.0673(3) 1.2716(3) 0.7243(2) 0.0334(10) Uani 1 1 d . . . . .
C34 C -0.1324(4) 1.2634(3) 0.7819(3) 0.0444(12) Uani 1 1 d . . . . .
H34 H -0.1110 1.2434 0.8225 0.053 Uiso 1 1 calc R U . . .
C35 C -0.2297(4) 1.2849(3) 0.7790(3) 0.0495(14) Uani 1 1 d . . . . .
H35 H -0.2753 1.2797 0.8179 0.059 Uiso 1 1 calc R U . . .
C36 C -0.2605(4) 1.3140(3) 0.7194(3) 0.0451(12) Uani 1 1 d . . . . .
H36 H -0.3270 1.3288 0.7178 0.054 Uiso 1 1 calc R U . . .
C37 C -0.1949(4) 1.3213(3) 0.6629(3) 0.0449(13) Uani 1 1 d . . . . .
H37 H -0.2160 1.3411 0.6222 0.054 Uiso 1 1 calc R U . . .
C38 C -0.0982(4) 1.2996(3) 0.6651(3) 0.0446(12) Uani 1 1 d . . . . .
H38 H -0.0527 1.3041 0.6257 0.053 Uiso 1 1 calc R U . . .
C39 C 0.6907(3) 0.6911(3) 1.0124(2) 0.0367(11) Uani 1 1 d . . . . .
H39 H 0.6454 0.7256 1.0486 0.044 Uiso 1 1 calc R U . . .
C40 C 0.7873(3) 0.6741(3) 1.0112(3) 0.0396(12) Uani 1 1 d . . . . .
H40 H 0.8080 0.6967 1.0453 0.047 Uiso 1 1 calc R U . . .
C41 C 0.8533(3) 0.6235(3) 0.9597(2) 0.0321(10) Uani 1 1 d . . . . .
C42 C 0.8201(3) 0.5940(3) 0.9102(2) 0.0383(11) Uani 1 1 d . . . . .
H42 H 0.8643 0.5602 0.8732 0.046 Uiso 1 1 calc R U . . .
C43 C 0.7218(3) 0.6142(3) 0.9153(2) 0.0346(11) Uani 1 1 d . . . . .
H43 H 0.6995 0.5929 0.8813 0.042 Uiso 1 1 calc R U . . .
C44 C 1.0815(3) 0.5960(3) 1.0012(2) 0.0363(11) Uani 1 1 d . . . . .
C45 C 1.1097(4) 0.6194(3) 1.0573(3) 0.0436(12) Uani 1 1 d . . . . .
H45 H 1.0623 0.6503 1.0946 0.052 Uiso 1 1 calc R U . . .
C46 C 1.2074(4) 0.5979(3) 1.0592(3) 0.0463(13) Uani 1 1 d . . . . .
H46 H 1.2265 0.6136 1.0979 0.056 Uiso 1 1 calc R U . . .
C47 C 1.2757(4) 0.5540(3) 1.0050(3) 0.0451(13) Uani 1 1 d . . . . .
H47 H 1.3423 0.5391 1.0062 0.054 Uiso 1 1 calc R U . . .
C48 C 1.2477(4) 0.5309(3) 0.9477(3) 0.0476(13) Uani 1 1 d . . . . .
H48 H 1.2953 0.5008 0.9100 0.057 Uiso 1 1 calc R U . . .
C49 C 1.1519(4) 0.5517(3) 0.9461(3) 0.0433(12) Uani 1 1 d . . . . .
H49 H 1.1331 0.5359 0.9073 0.052 Uiso 1 1 calc R U . . .
C50 C 0.2997(3) 0.7209(3) 0.9363(2) 0.0359(11) Uani 1 1 d . . . . .
H50 H 0.3389 0.6860 0.8984 0.043 Uiso 1 1 calc R U . . .
C51 C 0.2031(4) 0.7507(3) 0.9393(2) 0.0412(12) Uani 1 1 d . . . . .
H51 H 0.1755 0.7364 0.9046 0.049 Uiso 1 1 calc R U . . .
C52 C 0.1452(3) 0.8029(3) 0.9943(2) 0.0348(10) Uani 1 1 d . . . . .
C53 C 0.1891(4) 0.8219(3) 1.0432(2) 0.0397(12) Uani 1 1 d . . . . .
H53 H 0.1519 0.8575 1.0812 0.048 Uiso 1 1 calc R U . . .
C54 C 0.2870(3) 0.7888(3) 1.0360(2) 0.0348(10) Uani 1 1 d . . . . .
H54 H 0.3166 0.8026 1.0697 0.042 Uiso 1 1 calc R U . . .
C55 C -0.0936(4) 0.8570(3) 0.9654(3) 0.0411(12) Uani 1 1 d . . . . .
C56 C -0.1363(4) 0.8265(4) 0.9230(3) 0.0611(17) Uani 1 1 d . . . . .
H56 H -0.0985 0.7828 0.8926 0.073 Uiso 1 1 calc R U . . .
C57 C -0.2348(4) 0.8595(4) 0.9246(3) 0.0680(19) Uani 1 1 d . . . . .
H57 H -0.2642 0.8378 0.8960 0.082 Uiso 1 1 calc R U . . .
C58 C -0.2887(4) 0.9228(4) 0.9671(3) 0.0623(17) Uani 1 1 d . . . . .
H58 H -0.3553 0.9468 0.9669 0.075 Uiso 1 1 calc R U . . .
C59 C -0.2457(5) 0.9518(5) 1.0105(4) 0.083(2) Uani 1 1 d . . . . .
H59 H -0.2838 0.9950 1.0414 0.099 Uiso 1 1 calc R U . . .
C60 C -0.1488(4) 0.9192(4) 1.0098(3) 0.0654(19) Uani 1 1 d . . . . .
H60 H -0.1202 0.9398 1.0401 0.079 Uiso 1 1 calc R U . . .
C61 C 0.6935(3) 0.1837(2) 0.5443(2) 0.0267(9) Uani 1 1 d . . . . .
H61 H 0.6501 0.2121 0.5846 0.032 Uiso 1 1 calc R U . . .
C62 C 0.7902(3) 0.1705(3) 0.5386(2) 0.0307(10) Uani 1 1 d . . . . .
H62 H 0.8130 0.1905 0.5731 0.037 Uiso 1 1 calc R U . . .
C63 C 0.8540(3) 0.1268(3) 0.4807(2) 0.0273(9) Uani 1 1 d . . . . .
C64 C 0.8173(3) 0.1022(3) 0.4297(2) 0.0345(10) Uani 1 1 d . . . . .
H64 H 0.8590 0.0741 0.3888 0.041 Uiso 1 1 calc R U . . .
C65 C 0.7186(3) 0.1198(3) 0.4401(2) 0.0334(10) Uani 1 1 d . . . . .
H65 H 0.6934 0.1031 0.4051 0.040 Uiso 1 1 calc R U . . .
C66 C 1.0859(3) 0.0920(3) 0.5172(2) 0.0333(10) Uani 1 1 d . . . . .
C67 C 1.1172(4) 0.1102(3) 0.5747(2) 0.0411(12) Uani 1 1 d . . . . .
H67 H 1.0714 0.1357 0.6151 0.049 Uiso 1 1 calc R U . . .
C68 C 1.2146(4) 0.0911(3) 0.5727(3) 0.0430(12) Uani 1 1 d . . . . .
H68 H 1.2357 0.1044 0.6115 0.052 Uiso 1 1 calc R U . . .
C69 C 1.2817(4) 0.0528(3) 0.5145(3) 0.0407(12) Uani 1 1 d . . . . .
H69 H 1.3489 0.0395 0.5135 0.049 Uiso 1 1 calc R U . . .
C70 C 1.2505(4) 0.0339(3) 0.4574(3) 0.0438(12) Uani 1 1 d . . . . .
H70 H 1.2965 0.0075 0.4175 0.053 Uiso 1 1 calc R U . . .
C71 C 1.1541(3) 0.0533(3) 0.4587(2) 0.0358(11) Uani 1 1 d . . . . .
H71 H 1.1333 0.0403 0.4196 0.043 Uiso 1 1 calc R U . . .
C72 C 0.2935(3) 0.2220(3) 0.4738(3) 0.0366(11) Uani 1 1 d . . . . .
H72 H 0.3319 0.1765 0.4458 0.044 Uiso 1 1 calc R U . . .
C73 C 0.1987(3) 0.2542(3) 0.4678(3) 0.0372(11) Uani 1 1 d . . . . .
H73 H 0.1730 0.2322 0.4365 0.045 Uiso 1 1 calc R U . . .
C74 C 0.1418(3) 0.3205(3) 0.5094(2) 0.0326(10) Uani 1 1 d . . . . .
C75 C 0.1840(4) 0.3503(3) 0.5525(2) 0.0403(12) Uani 1 1 d . . . . .
H75 H 0.1478 0.3961 0.5805 0.048 Uiso 1 1 calc R U . . .
C76 C 0.2791(3) 0.3130(3) 0.5547(2) 0.0350(11) Uani 1 1 d . . . . .
H76 H 0.3061 0.3338 0.5859 0.042 Uiso 1 1 calc R U . . .
C77 C -0.0920(4) 0.3670(3) 0.4726(2) 0.0430(12) Uani 1 1 d . . . . .
C78 C -0.1347(4) 0.3255(4) 0.4380(3) 0.0531(15) Uani 1 1 d . . . . .
H78 H -0.0972 0.2765 0.4156 0.064 Uiso 1 1 calc R U . . .
C79 C -0.2309(5) 0.3568(5) 0.4369(3) 0.0661(18) Uani 1 1 d . . . . .
H79 H -0.2603 0.3287 0.4144 0.079 Uiso 1 1 calc R U . . .
C80 C -0.2858(4) 0.4285(4) 0.4682(3) 0.0592(17) Uani 1 1 d . . . . .
H80 H -0.3522 0.4498 0.4665 0.071 Uiso 1 1 calc R U . . .
C81 C -0.2435(4) 0.4689(4) 0.5018(4) 0.0626(17) Uani 1 1 d . . . . .
H81 H -0.2811 0.5183 0.5233 0.075 Uiso 1 1 calc R U . . .
C82 C -0.1470(4) 0.4381(3) 0.5044(3) 0.0508(14) Uani 1 1 d . . . . .
H82 H -0.1186 0.4660 0.5282 0.061 Uiso 1 1 calc R U . . .
C83 C 0.7480(4) 0.6077(3) 0.6683(2) 0.0401(12) Uani 1 1 d . . . . .
H83 H 0.7203 0.6493 0.6422 0.048 Uiso 1 1 calc R U . . .
C84 C 0.8471(4) 0.5815(3) 0.6628(3) 0.0493(14) Uani 1 1 d . . . . .
H84 H 0.8866 0.6039 0.6324 0.059 Uiso 1 1 calc R U . . .
C85 C 0.8872(3) 0.5229(3) 0.7016(2) 0.0360(11) Uani 1 1 d . . . . .
C86 C 0.8286(3) 0.4883(3) 0.7426(2) 0.0345(10) Uani 1 1 d . . . . .
H86 H 0.8547 0.4463 0.7689 0.041 Uiso 1 1 calc R U . . .
C87 C 0.7306(3) 0.5174(3) 0.7434(2) 0.0311(10) Uani 1 1 d . . . . .
H87 H 0.6898 0.4935 0.7705 0.037 Uiso 1 1 calc R U . . .
C88 C 1.1134(3) 0.4562(3) 0.7506(2) 0.0368(11) Uani 1 1 d . . . . .
C89 C 1.1747(4) 0.4816(3) 0.7013(3) 0.0442(12) Uani 1 1 d . . . . .
H89 H 1.1509 0.5111 0.6652 0.053 Uiso 1 1 calc R U . . .
C90 C 1.2704(4) 0.4634(3) 0.7054(3) 0.0511(14) Uani 1 1 d . . . . .
H90 H 1.3126 0.4806 0.6720 0.061 Uiso 1 1 calc R U . . .
C91 C 1.3053(4) 0.4202(3) 0.7582(3) 0.0494(14) Uani 1 1 d . . . . .
H91 H 1.3714 0.4076 0.7603 0.059 Uiso 1 1 calc R U . . .
C92 C 1.2449(4) 0.3957(3) 0.8074(3) 0.0507(14) Uani 1 1 d . . . . .
H92 H 1.2693 0.3662 0.8433 0.061 Uiso 1 1 calc R U . . .
C93 C 1.1482(4) 0.4139(3) 0.8046(3) 0.0445(12) Uani 1 1 d . . . . .
H93 H 1.1060 0.3978 0.8389 0.053 Uiso 1 1 calc R U . . .
C94 C 0.3188(4) 0.6384(3) 0.7573(3) 0.0429(12) Uani 1 1 d . . . . .
H94 H 0.3476 0.5872 0.7691 0.051 Uiso 1 1 calc R U . . .
C95 C 0.2197(4) 0.6653(4) 0.7585(3) 0.0586(17) Uani 1 1 d . . . . .
H95 H 0.1812 0.6337 0.7706 0.070 Uiso 1 1 calc R U . . .
C96 C 0.1790(4) 0.7421(4) 0.7408(3) 0.0512(15) Uani 1 1 d . . . . .
C97 C 0.2348(4) 0.7857(4) 0.7264(3) 0.0536(15) Uani 1 1 d . . . . .
H97 H 0.2080 0.8380 0.7169 0.064 Uiso 1 1 calc R U . . .
C98 C 0.3311(4) 0.7534(3) 0.7257(3) 0.0462(13) Uani 1 1 d . . . . .
H98 H 0.3701 0.7846 0.7138 0.055 Uiso 1 1 calc R U . . .
C99 C -0.0691(4) 0.7749(4) 0.7390(3) 0.0582(17) Uani 1 1 d . . . . .
C100 C -0.1250(5) 0.7312(4) 0.7597(4) 0.075(2) Uani 1 1 d . . . . .
H100 H -0.0975 0.6822 0.7762 0.090 Uiso 1 1 calc R U . . .
C101 C -0.2210(5) 0.7572(5) 0.7568(4) 0.075(2) Uani 1 1 d . . . . .
H200 H -0.2597 0.7262 0.7713 0.090 Uiso 1 1 calc R U . . .
C102 C -0.2614(4) 0.8287(4) 0.7327(3) 0.0632(18) Uani 1 1 d . . . . .
H102 H -0.3276 0.8465 0.7300 0.076 Uiso 1 1 calc R U . . .
C103 C -0.2049(5) 0.8746(4) 0.7124(3) 0.0690(18) Uani 1 1 d . . . . .
H103 H -0.2327 0.9240 0.6967 0.083 Uiso 1 1 calc R U . . .
C104 C -0.1076(5) 0.8475(4) 0.7152(3) 0.0651(18) Uani 1 1 d . . . . .
H104 H -0.0680 0.8779 0.7012 0.078 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 O3 2.046(3) . ?
Zn1 O1 2.077(3) . ?
Zn1 O2 2.087(3) . ?
Zn1 O11 2.173(2) 1_565 ?
Zn1 N1 2.198(4) . ?
Zn1 N4 2.209(3) . ?
Zn2 O7 2.023(3) . ?
Zn2 O9 2.081(3) 2_667 ?
Zn2 O5 2.120(3) . ?
Zn2 N7 2.188(4) . ?
Zn2 N10 2.193(4) . ?
Zn2 O6 2.287(3) . ?
Zn2 C4 2.551(4) . ?
Zn3 O12 2.014(3) . ?
Zn3 O14 2.036(3) 2_656 ?
Zn3 O16 2.045(3) . ?
Zn3 N13 2.217(4) . ?
Zn3 N16 2.264(4) . ?
Zn4 O18 2.047(3) . ?
Zn4 O19 2.087(3) . ?
Zn4 O8 2.100(3) . ?
Zn4 O20 2.100(3) . ?
Zn4 N19 2.188(4) . ?
Zn4 N22 2.200(4) . ?
O3 C1 1.282(4) . ?
O4 C1 1.238(4) . ?
O5 C4 1.252(5) . ?
O6 C4 1.271(4) . ?
O7 C5 1.272(4) . ?
O8 C5 1.251(4) . ?
O9 C8 1.264(4) . ?
O9 Zn2 2.081(3) 2_667 ?
O10 C8 1.239(4) . ?
O11 C9 1.254(4) . ?
O11 Zn1 2.173(2) 1_545 ?
O12 C9 1.272(4) . ?
O13 C12 1.245(5) . ?
O14 C12 1.272(4) . ?
O14 Zn3 2.036(3) 2_656 ?
O15 C16 1.253(5) . ?
O16 C16 1.267(5) . ?
O17 C13 1.239(5) . ?
O18 C13 1.279(4) . ?
N1 C17 1.327(6) . ?
N1 C21 1.333(5) . ?
N2 N3 1.237(5) . ?
N2 C19 1.443(6) . ?
N3 C22 1.424(6) . ?
N4 C28 1.334(5) . ?
N4 C32 1.335(5) . ?
N5 N6 1.242(5) . ?
N5 C30 1.441(6) . ?
N6 C33 1.428(6) . ?
N7 C43 1.335(5) . ?
N7 C39 1.337(5) . ?
N8 N9 1.253(5) . ?
N8 C41 1.434(6) . ?
N9 C44 1.416(6) . ?
N10 C54 1.331(5) . ?
N10 C50 1.349(5) . ?
N11 N12 1.237(6) . ?
N11 C52 1.438(6) . ?
N12 C55 1.420(6) . ?
N13 C65 1.337(5) . ?
N13 C61 1.342(5) . ?
N14 N15 1.254(5) . ?
N14 C63 1.431(6) . ?
N15 C66 1.412(6) . ?
N16 C76 1.330(6) . ?
N16 C72 1.350(6) . ?
N17 N18 1.244(5) . ?
N17 C74 1.427(6) . ?
N18 C77 1.424(6) . ?
N19 C83 1.323(6) . ?
N19 C87 1.335(6) . ?
N20 N21 1.251(5) . ?
N20 C85 1.437(6) . ?
N21 C88 1.421(6) . ?
N22 C94 1.336(6) . ?
N22 C98 1.336(6) . ?
N23 N24 1.179(7) . ?
N23 C96 1.491(8) . ?
N24 C99 1.528(8) . ?
C1 C2 1.494(5) . ?
C2 C3 1.323(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.471(5) . ?
C3 H3 0.9500 . ?
C5 C6 1.490(5) . ?
C6 C7 1.317(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.499(5) . ?
C7 H7 0.9500 . ?
C9 C10 1.490(5) . ?
C10 C11 1.319(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.498(5) . ?
C11 H11 0.9500 . ?
C13 C14 1.500(5) . ?
C14 C15 1.316(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.470(5) . ?
C15 H15 0.9500 . ?
C17 C18 1.381(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(6) . ?
C20 C21 1.383(6) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.369(7) . ?
C22 C27 1.397(7) . ?
C23 C24 1.388(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.370(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(8) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.379(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(6) . ?
C31 C32 1.391(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.378(7) . ?
C33 C34 1.387(7) . ?
C34 C35 1.394(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.371(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(7) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.373(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.373(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(6) . ?
C42 C43 1.379(6) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.384(7) . ?
C44 C49 1.396(7) . ?
C45 C46 1.394(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.370(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.398(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.367(7) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.358(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.395(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.382(7) . ?
C53 C54 1.369(7) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.368(8) . ?
C55 C56 1.379(7) . ?
C56 C57 1.391(8) . ?
C56 H56 0.9500 . ?
C57 C58 1.358(9) . ?
C57 H57 0.9500 . ?
C58 C59 1.379(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.374(8) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.370(6) . ?
C61 H61 0.9500 . ?
C62 C63 1.392(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(6) . ?
C64 C65 1.379(6) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C71 1.395(6) . ?
C66 C67 1.396(6) . ?
C67 C68 1.376(7) . ?
C67 H67 0.9500 . ?
C68 C69 1.382(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.394(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.365(7) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C72 C73 1.376(7) . ?
C72 H72 0.9500 . ?
C73 C74 1.395(6) . ?
C73 H73 0.9500 . ?
C74 C75 1.375(7) . ?
C75 C76 1.372(7) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C82 1.375(8) . ?
C77 C78 1.409(8) . ?
C78 C79 1.369(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.379(9) . ?
C79 H79 0.9500 . ?
C80 C81 1.378(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.380(8) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.383(7) . ?
C83 H83 0.9500 . ?
C84 C85 1.366(7) . ?
C84 H84 0.9500 . ?
C85 C86 1.387(7) . ?
C86 C87 1.385(6) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 C89 1.393(7) . ?
C88 C93 1.401(7) . ?
C89 C90 1.382(7) . ?
C89 H89 0.9500 . ?
C90 C91 1.389(8) . ?
C90 H90 0.9500 . ?
C91 C92 1.375(8) . ?
C91 H91 0.9500 . ?
C92 C93 1.389(7) . ?
C92 H92 0.9500 . ?
C93 H93 0.9500 . ?
C94 C95 1.398(8) . ?
C94 H94 0.9500 . ?
C95 C96 1.421(9) . ?
C95 H95 0.9500 . ?
C96 C97 1.338(9) . ?
C97 C98 1.365(7) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C100 1.355(9) . ?
C99 C104 1.396(9) . ?
C100 C101 1.371(9) . ?
C100 H100 0.9500 . ?
C101 C102 1.386(10) . ?
C101 H200 0.9500 . ?
C102 C103 1.395(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.389(9) . ?
C103 H103 0.9500 . ?
C104 H104 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 175.28(12) . . ?
O3 Zn1 O2 94.55(10) . . ?
O1 Zn1 O2 87.20(10) . . ?
O3 Zn1 O11 99.40(10) . 1_565 ?
O1 Zn1 O11 79.20(10) . 1_565 ?
O2 Zn1 O11 165.52(10) . 1_565 ?
O3 Zn1 N1 87.78(12) . . ?
O1 Zn1 N1 87.78(13) . . ?
O2 Zn1 N1 91.70(13) . . ?
O11 Zn1 N1 92.70(12) 1_565 . ?
O3 Zn1 N4 88.91(12) . . ?
O1 Zn1 N4 95.52(12) . . ?
O2 Zn1 N4 88.81(12) . . ?
O11 Zn1 N4 87.60(11) 1_565 . ?
N1 Zn1 N4 176.69(13) . . ?
O7 Zn2 O9 103.27(10) . 2_667 ?
O7 Zn2 O5 172.45(10) . . ?
O9 Zn2 O5 84.10(10) 2_667 . ?
O7 Zn2 N7 92.67(12) . . ?
O9 Zn2 N7 91.68(13) 2_667 . ?
O5 Zn2 N7 88.70(12) . . ?
O7 Zn2 N10 92.00(12) . . ?
O9 Zn2 N10 90.87(13) 2_667 . ?
O5 Zn2 N10 86.18(12) . . ?
N7 Zn2 N10 174.02(13) . . ?
O7 Zn2 O6 113.51(10) . . ?
O9 Zn2 O6 143.20(10) 2_667 . ?
O5 Zn2 O6 59.10(9) . . ?
N7 Zn2 O6 87.91(13) . . ?
N10 Zn2 O6 86.81(13) . . ?
O7 Zn2 C4 143.30(11) . . ?
O9 Zn2 C4 113.39(11) 2_667 . ?
O5 Zn2 C4 29.28(11) . . ?
N7 Zn2 C4 88.11(13) . . ?
N10 Zn2 C4 85.91(13) . . ?
O6 Zn2 C4 29.81(10) . . ?
O12 Zn3 O14 106.94(10) . 2_656 ?
O12 Zn3 O16 159.54(10) . . ?
O14 Zn3 O16 93.52(11) 2_656 . ?
O12 Zn3 N13 95.98(12) . . ?
O14 Zn3 N13 89.23(12) 2_656 . ?
O16 Zn3 N13 84.01(13) . . ?
O12 Zn3 N16 93.33(12) . . ?
O14 Zn3 N16 87.08(13) 2_656 . ?
O16 Zn3 N16 87.61(13) . . ?
N13 Zn3 N16 170.63(12) . . ?
O18 Zn4 O19 96.88(11) . . ?
O18 Zn4 O8 98.10(10) . . ?
O19 Zn4 O8 164.84(10) . . ?
O18 Zn4 O20 176.40(13) . . ?
O19 Zn4 O20 84.34(11) . . ?
O8 Zn4 O20 80.56(11) . . ?
O18 Zn4 N19 87.33(13) . . ?
O19 Zn4 N19 88.59(13) . . ?
O8 Zn4 N19 89.86(12) . . ?
O20 Zn4 N19 89.32(13) . . ?
O18 Zn4 N22 89.10(13) . . ?
O19 Zn4 N22 91.96(13) . . ?
O8 Zn4 N22 90.52(13) . . ?
O20 Zn4 N22 94.25(13) . . ?
N19 Zn4 N22 176.43(13) . . ?
C1 O3 Zn1 127.4(2) . . ?
C4 O5 Zn2 94.8(2) . . ?
C4 O6 Zn2 86.7(2) . . ?
C5 O7 Zn2 121.8(2) . . ?
C5 O8 Zn4 143.2(2) . . ?
C8 O9 Zn2 137.6(2) . 2_667 ?
C9 O11 Zn1 132.8(2) . 1_545 ?
C9 O12 Zn3 124.9(2) . . ?
C12 O14 Zn3 138.2(2) . 2_656 ?
C16 O16 Zn3 102.4(2) . . ?
C13 O18 Zn4 125.1(2) . . ?
C17 N1 C21 117.4(4) . . ?
C17 N1 Zn1 120.3(3) . . ?
C21 N1 Zn1 122.2(3) . . ?
N3 N2 C19 113.4(4) . . ?
N2 N3 C22 113.5(4) . . ?
C28 N4 C32 117.7(4) . . ?
C28 N4 Zn1 120.2(3) . . ?
C32 N4 Zn1 122.1(3) . . ?
N6 N5 C30 113.0(4) . . ?
N5 N6 C33 115.6(4) . . ?
C43 N7 C39 116.7(4) . . ?
C43 N7 Zn2 124.5(3) . . ?
C39 N7 Zn2 118.8(3) . . ?
N9 N8 C41 113.4(4) . . ?
N8 N9 C44 115.1(4) . . ?
C54 N10 C50 117.1(4) . . ?
C54 N10 Zn2 119.3(3) . . ?
C50 N10 Zn2 123.4(3) . . ?
N12 N11 C52 113.5(4) . . ?
N11 N12 C55 114.9(4) . . ?
C65 N13 C61 117.0(4) . . ?
C65 N13 Zn3 124.6(3) . . ?
C61 N13 Zn3 118.0(3) . . ?
N15 N14 C63 112.8(4) . . ?
N14 N15 C66 115.4(4) . . ?
C76 N16 C72 115.0(4) . . ?
C76 N16 Zn3 124.4(3) . . ?
C72 N16 Zn3 120.3(3) . . ?
N18 N17 C74 113.6(4) . . ?
N17 N18 C77 114.8(4) . . ?
C83 N19 C87 117.6(4) . . ?
C83 N19 Zn4 120.0(3) . . ?
C87 N19 Zn4 122.0(3) . . ?
N21 N20 C85 112.8(4) . . ?
N20 N21 C88 112.7(4) . . ?
C94 N22 C98 116.7(5) . . ?
C94 N22 Zn4 121.8(3) . . ?
C98 N22 Zn4 121.1(3) . . ?
N24 N23 C96 108.8(6) . . ?
N23 N24 C99 108.8(6) . . ?
O4 C1 O3 125.4(4) . . ?
O4 C1 C2 119.0(3) . . ?
O3 C1 C2 115.6(3) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 125.7(3) . . ?
C2 C3 H3 117.1 . . ?
C4 C3 H3 117.1 . . ?
O5 C4 O6 119.4(4) . . ?
O5 C4 C3 117.6(3) . . ?
O6 C4 C3 123.0(3) . . ?
O5 C4 Zn2 55.9(2) . . ?
O6 C4 Zn2 63.5(2) . . ?
C3 C4 Zn2 173.4(3) . . ?
O8 C5 O7 123.3(3) . . ?
O8 C5 C6 118.3(3) . . ?
O7 C5 C6 118.4(3) . . ?
C7 C6 C5 124.3(3) . . ?
C7 C6 H6 117.9 . . ?
C5 C6 H6 117.9 . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
O10 C8 O9 124.1(3) . . ?
O10 C8 C7 117.8(3) . . ?
O9 C8 C7 118.0(3) . . ?
O11 C9 O12 124.2(3) . . ?
O11 C9 C10 117.6(3) . . ?
O12 C9 C10 118.2(3) . . ?
C11 C10 C9 125.6(3) . . ?
C11 C10 H10 117.2 . . ?
C9 C10 H10 117.2 . . ?
C10 C11 C12 121.2(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
O13 C12 O14 123.2(4) . . ?
O13 C12 C11 119.1(3) . . ?
O14 C12 C11 117.7(3) . . ?
O17 C13 O18 125.7(4) . . ?
O17 C13 C14 118.5(3) . . ?
O18 C13 C14 115.8(3) . . ?
C15 C14 C13 122.3(3) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C16 124.8(4) . . ?
C14 C15 H15 117.6 . . ?
C16 C15 H15 117.6 . . ?
O15 C16 O16 120.3(4) . . ?
O15 C16 C15 123.0(3) . . ?
O16 C16 C15 116.7(3) . . ?
N1 C17 C18 123.7(4) . . ?
N1 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C19 C18 C17 118.0(4) . . ?
C19 C18 H18 121.0 . . ?
C17 C18 H18 121.0 . . ?
C18 C19 C20 119.5(4) . . ?
C18 C19 N2 115.8(4) . . ?
C20 C19 N2 124.7(4) . . ?
C21 C20 C19 117.9(4) . . ?
C21 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
N1 C21 C20 123.3(4) . . ?
N1 C21 H21 118.3 . . ?
C20 C21 H21 118.3 . . ?
C23 C22 C27 120.6(5) . . ?
C23 C22 N3 124.5(5) . . ?
C27 C22 N3 114.9(5) . . ?
C22 C23 C24 119.9(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 119.5(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.7(5) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.0(6) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C22 119.3(6) . . ?
C26 C27 H27 120.3 . . ?
C22 C27 H27 120.3 . . ?
N4 C28 C29 123.6(4) . . ?
N4 C28 H28 118.2 . . ?
C29 C28 H28 118.2 . . ?
C28 C29 C30 118.5(4) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C29 C30 C31 118.7(4) . . ?
C29 C30 N5 117.4(4) . . ?
C31 C30 N5 123.8(4) . . ?
C30 C31 C32 118.6(4) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
N4 C32 C31 122.8(4) . . ?
N4 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
C38 C33 C34 120.6(5) . . ?
C38 C33 N6 115.6(4) . . ?
C34 C33 N6 123.7(4) . . ?
C33 C34 C35 118.6(5) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 120.1(5) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 119.9(5) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 120.3(5) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
N7 C39 C40 123.9(4) . . ?
N7 C39 H39 118.0 . . ?
C40 C39 H39 118.0 . . ?
C39 C40 C41 118.5(4) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 H40 120.8 . . ?
C40 C41 C42 118.8(4) . . ?
C40 C41 N8 124.2(4) . . ?
C42 C41 N8 117.0(4) . . ?
C41 C42 C43 118.9(4) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
N7 C43 C42 123.2(4) . . ?
N7 C43 H43 118.4 . . ?
C42 C43 H43 118.4 . . ?
C45 C44 C49 119.3(5) . . ?
C45 C44 N9 115.7(4) . . ?
C49 C44 N9 125.0(4) . . ?
C44 C45 C46 120.3(5) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C47 C46 C45 119.8(5) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 C48 120.2(5) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 119.9(5) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C44 120.5(5) . . ?
C48 C49 H49 119.8 . . ?
C44 C49 H49 119.8 . . ?
N10 C50 C51 123.5(4) . . ?
N10 C50 H50 118.3 . . ?
C51 C50 H50 118.3 . . ?
C50 C51 C52 118.7(4) . . ?
C50 C51 H51 120.7 . . ?
C52 C51 H51 120.7 . . ?
C53 C52 C51 118.3(4) . . ?
C53 C52 N11 116.8(4) . . ?
C51 C52 N11 124.8(4) . . ?
C54 C53 C52 118.9(4) . . ?
C54 C53 H53 120.6 . . ?
C52 C53 H53 120.6 . . ?
N10 C54 C53 123.5(4) . . ?
N10 C54 H54 118.2 . . ?
C53 C54 H54 118.2 . . ?
C60 C55 C56 119.6(5) . . ?
C60 C55 N12 125.1(5) . . ?
C56 C55 N12 115.3(5) . . ?
C55 C56 C57 120.2(6) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C58 C57 C56 120.0(6) . . ?
C58 C57 H57 120.0 . . ?
C56 C57 H57 120.0 . . ?
C57 C58 C59 119.3(6) . . ?
C57 C58 H58 120.3 . . ?
C59 C58 H58 120.3 . . ?
C60 C59 C58 121.1(6) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C55 C60 C59 119.7(6) . . ?
C55 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
N13 C61 C62 123.9(4) . . ?
N13 C61 H61 118.0 . . ?
C62 C61 H61 118.0 . . ?
C61 C62 C63 118.1(4) . . ?
C61 C62 H62 121.0 . . ?
C63 C62 H62 121.0 . . ?
C64 C63 C62 119.1(4) . . ?
C64 C63 N14 117.0(4) . . ?
C62 C63 N14 124.0(4) . . ?
C65 C64 C63 118.1(4) . . ?
C65 C64 H64 120.9 . . ?
C63 C64 H64 120.9 . . ?
N13 C65 C64 123.7(4) . . ?
N13 C65 H65 118.2 . . ?
C64 C65 H65 118.2 . . ?
C71 C66 C67 119.4(4) . . ?
C71 C66 N15 124.9(4) . . ?
C67 C66 N15 115.8(4) . . ?
C68 C67 C66 119.9(5) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C69 120.4(5) . . ?
C67 C68 H68 119.8 . . ?
C69 C68 H68 119.8 . . ?
C68 C69 C70 119.7(5) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C71 C70 C69 120.3(5) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C70 C71 C66 120.3(5) . . ?
C70 C71 H71 119.8 . . ?
C66 C71 H71 119.8 . . ?
N16 C72 C73 125.3(4) . . ?
N16 C72 H72 117.4 . . ?
C73 C72 H72 117.4 . . ?
C72 C73 C74 117.5(4) . . ?
C72 C73 H73 121.3 . . ?
C74 C73 H73 121.3 . . ?
C75 C74 C73 118.3(4) . . ?
C75 C74 N17 117.0(4) . . ?
C73 C74 N17 124.7(4) . . ?
C76 C75 C74 119.2(4) . . ?
C76 C75 H75 120.4 . . ?
C74 C75 H75 120.4 . . ?
N16 C76 C75 124.7(5) . . ?
N16 C76 H76 117.7 . . ?
C75 C76 H76 117.7 . . ?
C82 C77 C78 119.8(5) . . ?
C82 C77 N18 125.5(5) . . ?
C78 C77 N18 114.7(5) . . ?
C79 C78 C77 119.1(6) . . ?
C79 C78 H78 120.4 . . ?
C77 C78 H78 120.4 . . ?
C78 C79 C80 121.1(6) . . ?
C78 C79 H79 119.5 . . ?
C80 C79 H79 119.5 . . ?
C81 C80 C79 119.5(6) . . ?
C81 C80 H80 120.2 . . ?
C79 C80 H80 120.2 . . ?
C80 C81 C82 120.5(6) . . ?
C80 C81 H81 119.8 . . ?
C82 C81 H81 119.8 . . ?
C77 C82 C81 120.0(6) . . ?
C77 C82 H82 120.0 . . ?
C81 C82 H82 120.0 . . ?
N19 C83 C84 122.9(4) . . ?
N19 C83 H83 118.6 . . ?
C84 C83 H83 118.6 . . ?
C85 C84 C83 119.0(5) . . ?
C85 C84 H84 120.5 . . ?
C83 C84 H84 120.5 . . ?
C84 C85 C86 119.4(5) . . ?
C84 C85 N20 117.0(4) . . ?
C86 C85 N20 123.6(4) . . ?
C87 C86 C85 117.3(4) . . ?
C87 C86 H86 121.4 . . ?
C85 C86 H86 121.4 . . ?
N19 C87 C86 123.7(4) . . ?
N19 C87 H87 118.1 . . ?
C86 C87 H87 118.1 . . ?
C89 C88 C93 120.2(5) . . ?
C89 C88 N21 124.1(4) . . ?
C93 C88 N21 115.7(5) . . ?
C90 C89 C88 119.4(5) . . ?
C90 C89 H89 120.3 . . ?
C88 C89 H89 120.3 . . ?
C89 C90 C91 120.4(5) . . ?
C89 C90 H90 119.8 . . ?
C91 C90 H90 119.8 . . ?
C92 C91 C90 120.5(5) . . ?
C92 C91 H91 119.8 . . ?
C90 C91 H91 119.8 . . ?
C91 C92 C93 120.1(5) . . ?
C91 C92 H92 119.9 . . ?
C93 C92 H92 119.9 . . ?
C92 C93 C88 119.4(5) . . ?
C92 C93 H93 120.3 . . ?
C88 C93 H93 120.3 . . ?
N22 C94 C95 122.9(5) . . ?
N22 C94 H94 118.5 . . ?
C95 C94 H94 118.5 . . ?
C94 C95 C96 117.0(5) . . ?
C94 C95 H95 121.5 . . ?
C96 C95 H95 121.5 . . ?
C97 C96 C95 119.8(5) . . ?
C97 C96 N23 114.6(6) . . ?
C95 C96 N23 125.6(6) . . ?
C96 C97 C98 118.5(6) . . ?
C96 C97 H97 120.8 . . ?
C98 C97 H97 120.8 . . ?
N22 C98 C97 125.1(6) . . ?
N22 C98 H98 117.4 . . ?
C97 C98 H98 117.4 . . ?
C100 C99 C104 121.2(6) . . ?
C100 C99 N24 112.5(7) . . ?
C104 C99 N24 126.3(6) . . ?
C99 C100 C101 120.6(7) . . ?
C99 C100 H100 119.7 . . ?
C101 C100 H100 119.7 . . ?
C100 C101 C102 119.8(7) . . ?
C100 C101 H200 120.1 . . ?
C102 C101 H200 120.1 . . ?
C101 C102 C103 120.1(6) . . ?
C101 C102 H102 119.9 . . ?
C103 C102 H102 119.9 . . ?
C104 C103 C102 119.6(7) . . ?
C104 C103 H103 120.2 . . ?
C102 C103 H103 120.2 . . ?
C103 C104 C99 118.8(6) . . ?
C103 C104 H104 120.6 . . ?
C99 C104 H104 120.6 . . ?

_refine_diff_density_max         0.755
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.132



_exptl_crystal_recrystallization_method self-assembly
####################################################################### 
# 
# 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_ZnBDCazo
_database_code_depnum_ccdc_archive 'CCDC 1478749'
_audit_update_record             
;
2016-05-19 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ZnBDCazo
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H13 N3 O4 Zn'
_chemical_formula_sum            'C19 H13 N3 O4 Zn'
_chemical_formula_weight         412.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 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 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2992 1.4004 '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                   12.076(2)
_cell_length_b                   10.117(2)
_cell_length_c                   15.042(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.41(3)
_cell_angle_gamma                90
_cell_volume                     1710.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14904
_cell_measurement_theta_min      1.784
_cell_measurement_theta_max      33.332

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_process_details   HKL3000
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.700
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13700
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.784
_diffrn_reflns_theta_max         33.332
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measured_fraction_theta_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_point_group_measured_fraction_full 0.949
_reflns_number_total             5565
_reflns_number_gt                5189
_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       'PAL ADSC Quantum-210 ADX Program'
_computing_cell_refinement       HKL3000
_computing_data_reduction        HKL3000
_computing_structure_solution    SHELXT
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_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)+(0.0879P)²+0.3262P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.090(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5565
_refine_ls_number_parameters     245
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1293
_refine_ls_wR_factor_gt          0.1160
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_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
C8 C 0.93233(12) -0.09293(15) 0.52608(10) 0.0095(2) Uani 1 1 d . . . . .
H8 H 0.8864 -0.1567 0.5438 0.011 Uiso 1 1 calc R U . . .
C4 C 0.57090(12) 0.43292(13) 0.58241(9) 0.0067(2) Uani 1 1 d . . . . .
H4 H 0.6190 0.3870 0.6382 0.008 Uiso 1 1 calc R U . . .
O2 O 0.56334(9) 0.15385(10) 0.57261(7) 0.00890(19) Uani 1 1 d . . . . .
C2 C 0.51340(11) 0.36363(13) 0.49744(8) 0.0054(2) Uani 1 1 d . . . . .
C7 C 0.94500(12) 0.08676(15) 0.42481(10) 0.0100(2) Uani 1 1 d . . . . .
H7 H 0.9078 0.1457 0.3733 0.012 Uiso 1 1 calc R U . . .
Zn1 Zn 0.52088(2) -0.01755(2) 0.38027(2) 0.00486(9) Uani 1 1 d . . . . .
O1 O 0.49470(9) 0.16429(10) 0.41275(7) 0.00930(19) Uani 1 1 d . . . . .
O3 O 0.68445(9) -0.07798(11) 0.43904(8) 0.0112(2) Uani 1 1 d . . . . .
O4 O 0.69580(10) 0.06295(12) 0.32935(8) 0.0150(2) Uani 1 1 d . . . . .
N1 N 0.41101(11) -0.01920(11) 0.24285(9) 0.0063(2) Uani 1 1 d . . . . .
N2 N 0.14181(13) -0.00532(14) -0.03012(10) 0.0114(2) Uani 1 1 d . . . . .
N3 N 0.09918(12) -0.11612(14) -0.06151(9) 0.0133(2) Uani 1 1 d . . . . .
C1 C 0.52489(11) 0.21681(13) 0.49444(9) 0.0058(2) Uani 1 1 d . . . . .
C3 C 0.44259(12) 0.43112(13) 0.41515(9) 0.0069(2) Uani 1 1 d . . . . .
H3 H 0.4037 0.3838 0.3576 0.008 Uiso 1 1 calc R U . . .
C5 C 0.74398(13) -0.00623(14) 0.40106(11) 0.0090(2) Uani 1 1 d . . . . .
C6 C 0.87673(13) -0.00579(15) 0.45110(11) 0.0079(2) Uani 1 1 d . . . . .
C9 C 0.35989(12) -0.13241(14) 0.19950(9) 0.0080(2) Uani 1 1 d . . . . .
H9 H 0.3843 -0.2135 0.2328 0.010 Uiso 1 1 calc R U . . .
C10 C 0.27376(12) -0.13529(14) 0.10896(9) 0.0088(2) Uani 1 1 d . . . . .
H10 H 0.2402 -0.2167 0.0801 0.011 Uiso 1 1 calc R U . . .
C11 C 0.23694(14) -0.01583(14) 0.06062(10) 0.0077(2) Uani 1 1 d . . . . .
C12 C 0.29095(12) 0.10134(14) 0.10350(9) 0.0091(2) Uani 1 1 d . . . . .
H12 H 0.2692 0.1835 0.0713 0.011 Uiso 1 1 calc R U . . .
C13 C 0.37728(12) 0.09482(14) 0.19436(9) 0.0085(2) Uani 1 1 d . . . . .
H13 H 0.4144 0.1745 0.2238 0.010 Uiso 1 1 calc R U . . .
C14 C -0.00039(13) -0.11487(16) -0.14865(10) 0.0128(3) Uani 1 1 d . . . . .
C15 C -0.04351(14) -0.24002(19) -0.18299(11) 0.0175(3) Uani 1 1 d . . . . .
H15 H -0.0055 -0.3170 -0.1495 0.021 Uiso 1 1 calc R U . . .
C16 C -0.14293(15) -0.2509(2) -0.26699(12) 0.0230(4) Uani 1 1 d . . . . .
H16 H -0.1733 -0.3355 -0.2911 0.028 Uiso 1 1 calc R U . . .
C17 C -0.19728(14) -0.1377(2) -0.31512(11) 0.0237(4) Uani 1 1 d . . . . .
H17 H -0.2650 -0.1453 -0.3724 0.028 Uiso 1 1 calc R U . . .
C18 C -0.15382(17) -0.0132(2) -0.28056(14) 0.0217(4) Uani 1 1 d . . . . .
H18 H -0.1920 0.0634 -0.3145 0.026 Uiso 1 1 calc R U . . .
C19 C -0.05510(16) -0.00002(19) -0.19681(13) 0.0159(3) Uani 1 1 d . . . . .
H19 H -0.0254 0.0849 -0.1728 0.019 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
C8 C7 1.3947(19) 3_756 ?
C8 C6 1.395(2) . ?
C8 H8 0.9500 . ?
C4 C3 1.3873(18) 3_666 ?
C4 C2 1.3997(17) . ?
C4 H4 0.9500 . ?
O2 C1 1.2669(16) . ?
O2 Zn1 1.9911(11) 3_656 ?
C2 C3 1.3988(18) . ?
C2 C1 1.4941(18) . ?
C7 C8 1.3947(19) 3_756 ?
C7 C6 1.397(2) . ?
C7 H7 0.9500 . ?
Zn1 O3 1.9448(11) . ?
Zn1 O1 1.9586(11) . ?
Zn1 O2 1.9911(11) 3_656 ?
Zn1 N1 2.0078(14) . ?
O1 C1 1.2641(15) . ?
O3 C5 1.2922(19) . ?
O4 C5 1.2384(19) . ?
N1 C13 1.3460(18) . ?
N1 C9 1.3506(17) . ?
N2 N3 1.2517(19) . ?
N2 C11 1.432(2) . ?
N3 C14 1.4190(17) . ?
C3 C4 1.3873(18) 3_666 ?
C3 H3 0.9500 . ?
C5 C6 1.502(2) . ?
C9 C10 1.3796(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.3968(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.3926(19) . ?
C12 C13 1.3852(18) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.394(2) . ?
C14 C19 1.401(2) . ?
C15 C16 1.394(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?

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
C7 C8 C6 120.30(13) 3_756 . ?
C7 C8 H8 119.9 3_756 . ?
C6 C8 H8 119.9 . . ?
C3 C4 C2 119.79(11) 3_666 . ?
C3 C4 H4 120.1 3_666 . ?
C2 C4 H4 120.1 . . ?
C1 O2 Zn1 128.08(9) . 3_656 ?
C3 C2 C4 120.18(12) . . ?
C3 C2 C1 119.48(11) . . ?
C4 C2 C1 120.33(11) . . ?
C8 C7 C6 120.17(13) 3_756 . ?
C8 C7 H7 119.9 3_756 . ?
C6 C7 H7 119.9 . . ?
O3 Zn1 O1 114.30(5) . . ?
O3 Zn1 O2 100.75(5) . 3_656 ?
O1 Zn1 O2 114.32(5) . 3_656 ?
O3 Zn1 N1 130.18(5) . . ?
O1 Zn1 N1 99.12(4) . . ?
O2 Zn1 N1 97.43(5) 3_656 . ?
C1 O1 Zn1 128.44(9) . . ?
C5 O3 Zn1 105.01(9) . . ?
C13 N1 C9 118.07(12) . . ?
C13 N1 Zn1 120.42(9) . . ?
C9 N1 Zn1 121.19(9) . . ?
N3 N2 C11 111.68(13) . . ?
N2 N3 C14 115.70(13) . . ?
O1 C1 O2 124.66(13) . . ?
O1 C1 C2 116.76(11) . . ?
O2 C1 C2 118.58(11) . . ?
C4 C3 C2 120.02(11) 3_666 . ?
C4 C3 H3 120.0 3_666 . ?
C2 C3 H3 120.0 . . ?
O4 C5 O3 122.84(14) . . ?
O4 C5 C6 120.73(14) . . ?
O3 C5 C6 116.38(13) . . ?
C8 C6 C7 119.53(13) . . ?
C8 C6 C5 120.92(13) . . ?
C7 C6 C5 119.50(13) . . ?
N1 C9 C10 122.79(13) . . ?
N1 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C11 118.53(13) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 119.29(14) . . ?
C12 C11 N2 117.09(12) . . ?
C10 C11 N2 123.56(13) . . ?
C13 C12 C11 118.22(13) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
N1 C13 C12 123.05(13) . . ?
N1 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C15 C14 C19 121.32(15) . . ?
C15 C14 N3 114.21(14) . . ?
C19 C14 N3 124.45(15) . . ?
C16 C15 C14 119.27(17) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C17 C16 C15 119.73(18) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.74(15) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 120.52(18) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 118.42(18) . . ?
C18 C19 H19 120.8 . . ?
C14 C19 H19 120.8 . . ?

_refine_diff_density_max         1.249
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.345



_exptl_crystal_recrystallization_method self-assembly
