# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_yao
_database_code_depnum_ccdc_archive 'CCDC 1862570'
_audit_update_record             
;
2018-08-17 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H60 N16 O14 Zn2'
_chemical_formula_weight         1371.99

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

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   8.2598(6)
_cell_length_b                   13.9770(11)
_cell_length_c                   30.125(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3477.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1420
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7713
_exptl_absorpt_correction_T_max  0.8385
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18951
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6823
_reflns_number_gt                5301
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0649P)²+0.3801P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.050(15)
_refine_ls_number_reflns         6823
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1336
_refine_ls_wR_factor_gt          0.1303
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1669(6) 0.0770(3) 0.36705(17) 0.0457(12) Uani 1 1 d . . .
H1 H 0.1677 0.0790 0.3979 0.055 Uiso 1 1 calc R . .
C2 C 0.2151(6) 0.1484(3) 0.34001(15) 0.0436(11) Uani 1 1 d . . .
H2 H 0.2530 0.2082 0.3487 0.052 Uiso 1 1 calc R . .
C3 C 0.1385(6) 0.0288(3) 0.30022(15) 0.0428(11) Uani 1 1 d . . .
H3 H 0.1152 -0.0088 0.2756 0.051 Uiso 1 1 calc R . .
C4 C -0.1114(6) -0.1545(3) 0.44817(14) 0.0422(11) Uani 1 1 d . . .
H4 H -0.0290 -0.1969 0.4556 0.051 Uiso 1 1 calc R . .
C5 C -0.2574(6) -0.0550(3) 0.41304(15) 0.0419(10) Uani 1 1 d . . .
H5 H -0.2948 -0.0140 0.3910 0.050 Uiso 1 1 calc R . .
C6 C -0.3321(6) -0.0705(3) 0.45225(16) 0.0450(11) Uani 1 1 d . . .
H6 H -0.4289 -0.0437 0.4619 0.054 Uiso 1 1 calc R . .
C7 C 0.4747(7) -0.2396(3) 0.38774(14) 0.0455(11) Uani 1 1 d . . .
H7 H 0.5831 -0.2347 0.3957 0.055 Uiso 1 1 calc R . .
C8 C 0.3663(6) -0.1686(3) 0.38720(16) 0.0470(12) Uani 1 1 d . . .
H8 H 0.3871 -0.1052 0.3946 0.056 Uiso 1 1 calc R . .
C9 C 0.2392(6) -0.2957(3) 0.36653(15) 0.0431(10) Uani 1 1 d . . .
H9 H 0.1588 -0.3378 0.3573 0.052 Uiso 1 1 calc R . .
C10 C 0.2385(6) 0.1659(3) 0.25766(14) 0.0421(11) Uani 1 1 d . . .
C11 C 0.2151(6) 0.2643(3) 0.25427(16) 0.0402(10) Uani 1 1 d . . .
H11 H 0.1740 0.2982 0.2783 0.048 Uiso 1 1 calc R . .
C12 C 0.2527(6) 0.3118(3) 0.21550(14) 0.0395(10) Uani 1 1 d . . .
H12 H 0.2382 0.3776 0.2135 0.047 Uiso 1 1 calc R . .
C13 C 0.3112(6) 0.2618(4) 0.17997(15) 0.0427(11) Uani 1 1 d . . .
C14 C 0.3345(6) 0.1638(3) 0.18288(16) 0.0438(11) Uani 1 1 d . . .
H14 H 0.3757 0.1303 0.1587 0.053 Uiso 1 1 calc R . .
C15 C 0.2965(6) 0.1154(3) 0.22188(14) 0.0415(10) Uani 1 1 d . . .
H15 H 0.3102 0.0495 0.2237 0.050 Uiso 1 1 calc R . .
C16 C 0.4099(6) 0.4037(3) 0.13804(15) 0.0430(10) Uani 1 1 d . . .
C17 C 0.5237(6) 0.4349(3) 0.16818(14) 0.0415(10) Uani 1 1 d . . .
H17 H 0.5577 0.3948 0.1910 0.050 Uiso 1 1 calc R . .
C18 C 0.5882(6) 0.5275(3) 0.16433(15) 0.0403(10) Uani 1 1 d . . .
H18 H 0.6665 0.5484 0.1843 0.048 Uiso 1 1 calc R . .
C19 C 0.5347(6) 0.5879(3) 0.13068(15) 0.0471(11) Uani 1 1 d . . .
C20 C 0.4202(6) 0.5552(3) 0.10045(15) 0.0461(11) Uani 1 1 d . . .
H20 H 0.3856 0.5952 0.0777 0.055 Uiso 1 1 calc R . .
C21 C 0.3570(6) 0.4637(3) 0.10384(16) 0.0467(12) Uani 1 1 d . . .
H21 H 0.2802 0.4423 0.0836 0.056 Uiso 1 1 calc R . .
C22 C 0.3227(6) 0.2608(3) 0.09846(15) 0.0420(11) Uani 1 1 d . . .
C23 C 0.4490(6) 0.2485(3) 0.06863(14) 0.0430(11) Uani 1 1 d . . .
H23 H 0.5525 0.2688 0.0764 0.052 Uiso 1 1 calc R . .
C24 C 0.4241(6) 0.2071(3) 0.02795(15) 0.0422(11) Uani 1 1 d . . .
H24 H 0.5087 0.2004 0.0078 0.051 Uiso 1 1 calc R . .
C25 C 0.2673(6) 0.1751(3) 0.01748(13) 0.0380(10) Uani 1 1 d . . .
C26 C 0.1468(6) 0.1803(3) 0.04807(15) 0.0453(11) Uani 1 1 d . . .
H26 H 0.0466 0.1530 0.0420 0.054 Uiso 1 1 calc R . .
C27 C 0.1718(6) 0.2256(3) 0.08784(14) 0.0417(11) Uani 1 1 d . . .
H27 H 0.0866 0.2325 0.1078 0.050 Uiso 1 1 calc R . .
C28 C -0.1549(6) -0.2132(4) 0.30139(16) 0.0462(11) Uani 1 1 d . . .
C29 C -0.2538(6) -0.2611(3) 0.26517(14) 0.0417(10) Uani 1 1 d . . .
H29A H -0.1780 -0.2971 0.2471 0.050 Uiso 1 1 calc R . .
H29B H -0.3225 -0.3077 0.2798 0.050 Uiso 1 1 calc R . .
C30 C -0.3590(6) -0.2080(3) 0.23391(16) 0.0462(11) Uani 1 1 d . . .
H30A H -0.2911 -0.1620 0.2186 0.055 Uiso 1 1 calc R . .
H30B H -0.3964 -0.2534 0.2118 0.055 Uiso 1 1 calc R . .
C31 C -0.5000 -0.1569(5) 0.2500 0.0524(17) Uani 1 2 d S . .
H31A H -0.5362 -0.1155 0.2261 0.063 Uiso 0.50 1 calc PR . .
H31B H -0.4638 -0.1155 0.2739 0.063 Uiso 0.50 1 calc PR . .
N1 N 0.1168(5) 0.0013(3) 0.34185(13) 0.0438(9) Uani 1 1 d . . .
N2 N 0.1981(5) 0.1173(3) 0.29826(12) 0.0409(8) Uani 1 1 d . . .
N3 N -0.1205(5) -0.1077(3) 0.41045(12) 0.0429(9) Uani 1 1 d . . .
N4 N -0.2376(5) -0.1327(3) 0.47455(12) 0.0419(8) Uani 1 1 d . . .
N5 N 0.2186(5) -0.2045(3) 0.37384(12) 0.0431(9) Uani 1 1 d . . .
N6 N 0.3972(5) -0.3199(3) 0.37456(13) 0.0445(9) Uani 1 1 d . . .
N7 N 0.3505(4) 0.3081(2) 0.13968(12) 0.0405(8) Uani 1 1 d . . .
N9 N 0.1167(5) 0.4103(3) 0.38679(13) 0.0476(10) Uani 1 1 d . . .
O1 O -0.1211(4) -0.1309(2) 0.30163(10) 0.0461(7) Uani 1 1 d . . .
O2 O -0.1057(4) -0.2686(2) 0.33047(10) 0.0469(8) Uani 1 1 d . . .
O3 O 0.0865(4) 0.4904(2) 0.39971(11) 0.0498(8) Uani 1 1 d . . .
O4 O 0.0740(4) 0.3840(3) 0.35001(10) 0.0516(8) Uani 1 1 d . . .
O5 O 0.1909(4) 0.3545(2) 0.41160(11) 0.0484(8) Uani 1 1 d . . .
O1W O 0.0457(10) 0.6151(5) 0.0408(2) 0.0440(18) Uani 0.40 1 d P . .
H1X H 0.1081 0.5956 0.0202 0.053 Uiso 0.40 1 d PR . .
H1Y H -0.0515 0.6149 0.0315 0.053 Uiso 0.40 1 d PR . .
O2W O 0.9906(10) 0.5390(5) 0.2980(2) 0.0451(18) Uani 0.40 1 d P . .
H2X H 0.9497 0.5497 0.3234 0.054 Uiso 0.40 1 d PR . .
H2Y H 1.0285 0.4825 0.2973 0.054 Uiso 0.40 1 d PR . .
O3W O 0.0742(7) 0.0000 0.5000 0.0460(14) Uani 0.80 2 d SP . .
H3X H 0.1199 -0.0190 0.5237 0.055 Uiso 0.40 1 d PR . .
H3Y H -0.0124 0.0297 0.5065 0.055 Uiso 0.40 1 d PR . .
O4W O 0.2059(9) 0.7403(6) 0.4963(3) 0.0423(18) Uani 0.40 1 d P . .
H4X H 0.2788 0.7298 0.4769 0.051 Uiso 0.40 1 d PR . .
H4Y H 0.1758 0.6875 0.5076 0.051 Uiso 0.40 1 d PR . .
O5W O 0.3370(8) 0.5000 0.5000 0.0518(15) Uani 0.80 2 d SP . .
H5X H 0.3306 0.4399 0.4962 0.062 Uiso 0.40 1 d PR . .
H5Y H 0.2567 0.5271 0.4876 0.062 Uiso 0.40 1 d PR . .
Zn1 Zn 0.02328(7) -0.12604(4) 0.358730(17) 0.04220(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.348(6) . ?
C1 N1 1.366(6) . ?
C1 H1 0.9300 . ?
C2 N2 1.338(6) . ?
C2 H2 0.9300 . ?
C3 N1 1.324(6) . ?
C3 N2 1.333(6) . ?
C3 H3 0.9300 . ?
C4 N3 1.313(5) . ?
C4 N4 1.346(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.350(6) . ?
C5 N3 1.352(6) . ?
C5 H5 0.9300 . ?
C6 N4 1.347(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.337(6) . ?
C7 N6 1.352(6) . ?
C7 H7 0.9300 . ?
C8 N5 1.378(6) . ?
C8 H8 0.9300 . ?
C9 N5 1.305(6) . ?
C9 N6 1.370(6) . ?
C9 H9 0.9300 . ?
C10 C15 1.374(6) . ?
C10 C11 1.393(6) . ?
C10 N2 1.438(6) . ?
C11 C12 1.379(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.366(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.387(7) . ?
C13 N7 1.413(5) . ?
C14 C15 1.392(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.377(6) . ?
C16 C21 1.398(6) . ?
C16 N7 1.425(5) . ?
C17 C18 1.404(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.391(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(6) . ?
C19 N6 1.414(6) 3_665 ?
C20 C21 1.385(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C27 1.378(6) . ?
C22 C23 1.388(7) . ?
C22 N7 1.425(6) . ?
C23 C24 1.371(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.406(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.359(7) . ?
C25 N4 1.444(5) 2_554 ?
C26 C27 1.371(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O1 1.183(6) . ?
C28 O2 1.238(6) . ?
C28 C29 1.519(6) . ?
C28 Zn1 2.575(5) . ?
C29 C30 1.480(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.450(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C30 1.450(6) 3_455 ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
N1 Zn1 2.006(4) . ?
N3 Zn1 1.976(4) . ?
N4 C25 1.444(5) 2 ?
N5 Zn1 2.003(4) . ?
N6 C19 1.414(6) 3_645 ?
N9 O3 1.211(5) . ?
N9 O4 1.220(5) . ?
N9 O5 1.242(5) . ?
O1 Zn1 2.095(3) . ?
O2 Zn1 2.414(3) . ?
O1W H1X 0.8501 . ?
O1W H1Y 0.8499 . ?
O2W H2X 0.8499 . ?
O2W H2Y 0.8501 . ?
O3W H3X 0.8501 . ?
O3W H3Y 0.8500 . ?
O4W H4X 0.8500 . ?
O4W H4Y 0.8501 . ?
O5W H5X 0.8500 . ?
O5W H5Y 0.8499 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 109.1(4) . . ?
C2 C1 H1 125.5 . . ?
N1 C1 H1 125.5 . . ?
N2 C2 C1 107.2(4) . . ?
N2 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
N1 C3 N2 111.2(4) . . ?
N1 C3 H3 124.4 . . ?
N2 C3 H3 124.4 . . ?
N3 C4 N4 110.7(4) . . ?
N3 C4 H4 124.6 . . ?
N4 C4 H4 124.6 . . ?
C6 C5 N3 110.2(4) . . ?
C6 C5 H5 124.9 . . ?
N3 C5 H5 124.9 . . ?
N4 C6 C5 106.0(4) . . ?
N4 C6 H6 127.0 . . ?
C5 C6 H6 127.0 . . ?
C8 C7 N6 107.2(4) . . ?
C8 C7 H7 126.4 . . ?
N6 C7 H7 126.4 . . ?
C7 C8 N5 109.0(4) . . ?
C7 C8 H8 125.5 . . ?
N5 C8 H8 125.5 . . ?
N5 C9 N6 109.6(4) . . ?
N5 C9 H9 125.2 . . ?
N6 C9 H9 125.2 . . ?
C15 C10 C11 119.9(4) . . ?
C15 C10 N2 120.4(4) . . ?
C11 C10 N2 119.8(4) . . ?
C12 C11 C10 120.4(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 N7 121.4(4) . . ?
C14 C13 N7 118.3(4) . . ?
C13 C14 C15 120.1(4) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 119.4(4) . . ?
C10 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C21 120.6(4) . . ?
C17 C16 N7 120.6(4) . . ?
C21 C16 N7 118.7(4) . . ?
C16 C17 C18 119.7(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 N6 119.8(4) . 3_665 ?
C18 C19 N6 120.5(4) . 3_665 ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C16 119.3(4) . . ?
C20 C21 H21 120.3 . . ?
C16 C21 H21 120.3 . . ?
C27 C22 C23 119.0(4) . . ?
C27 C22 N7 120.9(4) . . ?
C23 C22 N7 120.0(4) . . ?
C24 C23 C22 121.2(4) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 118.2(4) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 N4 120.3(4) . 2_554 ?
C24 C25 N4 119.2(4) . 2_554 ?
C25 C26 C27 120.5(5) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 120.3(5) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
O1 C28 O2 121.8(5) . . ?
O1 C28 C29 124.0(5) . . ?
O2 C28 C29 114.2(4) . . ?
O1 C28 Zn1 53.3(2) . . ?
O2 C28 Zn1 68.5(3) . . ?
C29 C28 Zn1 176.2(4) . . ?
C30 C29 C28 123.5(4) . . ?
C30 C29 H29A 106.5 . . ?
C28 C29 H29A 106.5 . . ?
C30 C29 H29B 106.5 . . ?
C28 C29 H29B 106.5 . . ?
H29A C29 H29B 106.5 . . ?
C31 C30 C29 120.4(4) . . ?
C31 C30 H30A 107.2 . . ?
C29 C30 H30A 107.2 . . ?
C31 C30 H30B 107.2 . . ?
C29 C30 H30B 107.2 . . ?
H30A C30 H30B 106.9 . . ?
C30 C31 C30 120.9(6) . 3_455 ?
C30 C31 H31A 107.1 . . ?
C30 C31 H31A 107.1 3_455 . ?
C30 C31 H31B 107.1 . . ?
C30 C31 H31B 107.1 3_455 . ?
H31A C31 H31B 106.8 . . ?
C3 N1 C1 105.1(4) . . ?
C3 N1 Zn1 123.3(3) . . ?
C1 N1 Zn1 131.5(3) . . ?
C3 N2 C2 107.4(4) . . ?
C3 N2 C10 124.1(4) . . ?
C2 N2 C10 128.5(4) . . ?
C4 N3 C5 105.6(4) . . ?
C4 N3 Zn1 125.7(3) . . ?
C5 N3 Zn1 128.2(3) . . ?
C4 N4 C6 107.5(4) . . ?
C4 N4 C25 124.6(4) . 2 ?
C6 N4 C25 127.8(4) . 2 ?
C9 N5 C8 106.8(4) . . ?
C9 N5 Zn1 126.9(3) . . ?
C8 N5 Zn1 125.5(3) . . ?
C7 N6 C9 107.3(4) . . ?
C7 N6 C19 126.9(4) . 3_645 ?
C9 N6 C19 125.8(4) . 3_645 ?
C13 N7 C16 122.6(4) . . ?
C13 N7 C22 120.0(3) . . ?
C16 N7 C22 117.4(3) . . ?
O3 N9 O4 120.8(4) . . ?
O3 N9 O5 119.3(4) . . ?
O4 N9 O5 119.9(4) . . ?
C28 O1 Zn1 99.8(3) . . ?
C28 O2 Zn1 83.0(3) . . ?
H1X O1W H1Y 109.5 . . ?
H2X O2W H2Y 109.5 . . ?
H3X O3W H3Y 109.5 . . ?
H4X O4W H4Y 109.5 . . ?
H5X O5W H5Y 109.5 . . ?
N3 Zn1 N5 112.08(16) . . ?
N3 Zn1 N1 108.43(16) . . ?
N5 Zn1 N1 103.48(16) . . ?
N3 Zn1 O1 108.04(14) . . ?
N5 Zn1 O1 128.87(14) . . ?
N1 Zn1 O1 92.29(15) . . ?
N3 Zn1 O2 96.89(14) . . ?
N5 Zn1 O2 89.08(14) . . ?
N1 Zn1 O2 144.38(14) . . ?
O1 Zn1 O2 55.41(12) . . ?
N3 Zn1 C28 104.29(16) . . ?
N5 Zn1 C28 110.72(16) . . ?
N1 Zn1 C28 118.02(17) . . ?
O1 Zn1 C28 26.92(14) . . ?
O2 Zn1 C28 28.49(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 N2 -1.0(5) . . . . ?
N3 C5 C6 N4 1.1(6) . . . . ?
N6 C7 C8 N5 0.4(6) . . . . ?
C15 C10 C11 C12 -1.2(7) . . . . ?
N2 C10 C11 C12 -179.7(4) . . . . ?
C10 C11 C12 C13 0.8(7) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C11 C12 C13 N7 179.8(4) . . . . ?
C12 C13 C14 C15 0.8(7) . . . . ?
N7 C13 C14 C15 -179.6(4) . . . . ?
C11 C10 C15 C14 1.3(7) . . . . ?
N2 C10 C15 C14 179.9(4) . . . . ?
C13 C14 C15 C10 -1.1(7) . . . . ?
C21 C16 C17 C18 -0.5(8) . . . . ?
N7 C16 C17 C18 176.1(5) . . . . ?
C16 C17 C18 C19 1.2(8) . . . . ?
C17 C18 C19 C20 -1.4(8) . . . . ?
C17 C18 C19 N6 -177.7(5) . . . 3_665 ?
C18 C19 C20 C21 1.0(8) . . . . ?
N6 C19 C20 C21 177.2(5) 3_665 . . . ?
C19 C20 C21 C16 -0.2(8) . . . . ?
C17 C16 C21 C20 0.0(8) . . . . ?
N7 C16 C21 C20 -176.6(5) . . . . ?
C27 C22 C23 C24 3.8(7) . . . . ?
N7 C22 C23 C24 -177.1(4) . . . . ?
C22 C23 C24 C25 -1.5(7) . . . . ?
C23 C24 C25 C26 -3.8(7) . . . . ?
C23 C24 C25 N4 179.0(4) . . . 2_554 ?
C24 C25 C26 C27 6.7(8) . . . . ?
N4 C25 C26 C27 -176.1(5) 2_554 . . . ?
C25 C26 C27 C22 -4.3(8) . . . . ?
C23 C22 C27 C26 -1.0(7) . . . . ?
N7 C22 C27 C26 179.9(4) . . . . ?
O1 C28 C29 C30 -19.0(8) . . . . ?
O2 C28 C29 C30 163.7(4) . . . . ?
Zn1 C28 C29 C30 -62(5) . . . . ?
C28 C29 C30 C31 -65.0(7) . . . . ?
C29 C30 C31 C30 -70.4(4) . . . 3_455 ?
N2 C3 N1 C1 -0.4(5) . . . . ?
N2 C3 N1 Zn1 178.3(3) . . . . ?
C2 C1 N1 C3 0.9(5) . . . . ?
C2 C1 N1 Zn1 -177.6(3) . . . . ?
N1 C3 N2 C2 -0.2(6) . . . . ?
N1 C3 N2 C10 178.3(4) . . . . ?
C1 C2 N2 C3 0.8(5) . . . . ?
C1 C2 N2 C10 -177.7(4) . . . . ?
C15 C10 N2 C3 -33.3(7) . . . . ?
C11 C10 N2 C3 145.3(5) . . . . ?
C15 C10 N2 C2 144.9(5) . . . . ?
C11 C10 N2 C2 -36.5(7) . . . . ?
N4 C4 N3 C5 -0.3(6) . . . . ?
N4 C4 N3 Zn1 -173.1(3) . . . . ?
C6 C5 N3 C4 -0.5(6) . . . . ?
C6 C5 N3 Zn1 172.1(3) . . . . ?
N3 C4 N4 C6 1.0(6) . . . . ?
N3 C4 N4 C25 177.1(4) . . . 2 ?
C5 C6 N4 C4 -1.2(5) . . . . ?
C5 C6 N4 C25 -177.2(4) . . . 2 ?
N6 C9 N5 C8 -0.4(5) . . . . ?
N6 C9 N5 Zn1 169.9(3) . . . . ?
C7 C8 N5 C9 0.0(6) . . . . ?
C7 C8 N5 Zn1 -170.5(3) . . . . ?
C8 C7 N6 C9 -0.6(6) . . . . ?
C8 C7 N6 C19 178.6(5) . . . 3_645 ?
N5 C9 N6 C7 0.6(5) . . . . ?
N5 C9 N6 C19 -178.6(4) . . . 3_645 ?
C12 C13 N7 C16 32.0(7) . . . . ?
C14 C13 N7 C16 -147.5(5) . . . . ?
C12 C13 N7 C22 -144.5(5) . . . . ?
C14 C13 N7 C22 35.9(6) . . . . ?
C17 C16 N7 C13 42.0(7) . . . . ?
C21 C16 N7 C13 -141.3(5) . . . . ?
C17 C16 N7 C22 -141.3(5) . . . . ?
C21 C16 N7 C22 35.3(7) . . . . ?
C27 C22 N7 C13 54.8(6) . . . . ?
C23 C22 N7 C13 -124.3(5) . . . . ?
C27 C22 N7 C16 -121.9(5) . . . . ?
C23 C22 N7 C16 59.0(6) . . . . ?
O2 C28 O1 Zn1 0.4(5) . . . . ?
C29 C28 O1 Zn1 -176.7(4) . . . . ?
O1 C28 O2 Zn1 -0.3(5) . . . . ?
C29 C28 O2 Zn1 177.1(4) . . . . ?
C4 N3 Zn1 N5 -12.6(5) . . . . ?
C5 N3 Zn1 N5 176.3(4) . . . . ?
C4 N3 Zn1 N1 -126.2(4) . . . . ?
C5 N3 Zn1 N1 62.7(4) . . . . ?
C4 N3 Zn1 O1 135.0(4) . . . . ?
C5 N3 Zn1 O1 -36.1(4) . . . . ?
C4 N3 Zn1 O2 79.2(4) . . . . ?
C5 N3 Zn1 O2 -91.9(4) . . . . ?
C4 N3 Zn1 C28 107.2(4) . . . . ?
C5 N3 Zn1 C28 -63.9(4) . . . . ?
C9 N5 Zn1 N3 98.7(4) . . . . ?
C8 N5 Zn1 N3 -92.7(4) . . . . ?
C9 N5 Zn1 N1 -144.7(4) . . . . ?
C8 N5 Zn1 N1 23.9(4) . . . . ?
C9 N5 Zn1 O1 -40.4(5) . . . . ?
C8 N5 Zn1 O1 128.1(4) . . . . ?
C9 N5 Zn1 O2 1.6(4) . . . . ?
C8 N5 Zn1 O2 170.2(4) . . . . ?
C9 N5 Zn1 C28 -17.3(4) . . . . ?
C8 N5 Zn1 C28 151.3(4) . . . . ?
C3 N1 Zn1 N3 -141.1(4) . . . . ?
C1 N1 Zn1 N3 37.1(5) . . . . ?
C3 N1 Zn1 N5 99.7(4) . . . . ?
C1 N1 Zn1 N5 -82.0(4) . . . . ?
C3 N1 Zn1 O1 -31.3(4) . . . . ?
C1 N1 Zn1 O1 147.0(4) . . . . ?
C3 N1 Zn1 O2 -8.1(5) . . . . ?
C1 N1 Zn1 O2 170.1(3) . . . . ?
C3 N1 Zn1 C28 -23.0(4) . . . . ?
C1 N1 Zn1 C28 155.3(4) . . . . ?
C28 O1 Zn1 N3 -86.1(3) . . . . ?
C28 O1 Zn1 N5 54.3(4) . . . . ?
C28 O1 Zn1 N1 163.7(3) . . . . ?
C28 O1 Zn1 O2 -0.2(3) . . . . ?
C28 O2 Zn1 N3 107.4(3) . . . . ?
C28 O2 Zn1 N5 -140.5(3) . . . . ?
C28 O2 Zn1 N1 -28.3(4) . . . . ?
C28 O2 Zn1 O1 0.2(3) . . . . ?
O1 C28 Zn1 N3 101.8(3) . . . . ?
O2 C28 Zn1 N3 -77.9(3) . . . . ?
C29 C28 Zn1 N3 147(5) . . . . ?
O1 C28 Zn1 N5 -137.5(3) . . . . ?
O2 C28 Zn1 N5 42.9(3) . . . . ?
C29 C28 Zn1 N5 -92(5) . . . . ?
O1 C28 Zn1 N1 -18.6(4) . . . . ?
O2 C28 Zn1 N1 161.8(3) . . . . ?
C29 C28 Zn1 N1 27(5) . . . . ?
O2 C28 Zn1 O1 -179.7(5) . . . . ?
C29 C28 Zn1 O1 45(5) . . . . ?
O1 C28 Zn1 O2 179.7(5) . . . . ?
C29 C28 Zn1 O2 -135(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_yao_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1862575'
_audit_update_record             
;
2018-08-17 deposited with the CCDC.
2019-02-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H31 N7 O7 Zn'
_chemical_formula_weight         715.03

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

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   10.772(5)
_cell_length_b                   30.453(14)
_cell_length_c                   10.404(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.632(7)
_cell_angle_gamma                90.00
_cell_volume                     3330(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    0.797
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8318
_exptl_absorpt_correction_T_max  0.8569
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16545
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_av_sigmaI/netI    0.1070
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5850
_reflns_number_gt                3384
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0631P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5850
_refine_ls_number_parameters     442
_refine_ls_number_restraints     720
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0710
_refine_ls_wR_factor_ref         0.1646
_refine_ls_wR_factor_gt          0.1545
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6295(5) 0.96895(17) 0.9123(5) 0.0526(14) Uani 1 1 d U . .
H1 H 0.5625 0.9858 0.9286 0.063 Uiso 1 1 calc R . .
C2 C 0.6223(5) 0.92648(17) 0.8814(5) 0.0492(13) Uani 1 1 d U . .
H2 H 0.5509 0.9086 0.8711 0.059 Uiso 1 1 calc R . .
C3 C 0.8149(4) 0.95036(15) 0.8881(5) 0.0422(12) Uani 1 1 d U . .
H3 H 0.8999 0.9512 0.8827 0.051 Uiso 1 1 calc R . .
C4 C 0.5634(5) 1.10149(16) 0.8482(5) 0.0497(13) Uani 1 1 d U . .
H4 H 0.5554 1.1055 0.9347 0.060 Uiso 1 1 calc R . .
C5 C 0.5229(8) 1.1043(3) 0.6368(7) 0.131(3) Uani 1 1 d U . .
H5 H 0.4854 1.1095 0.5488 0.157 Uiso 1 1 calc R . .
C6 C 0.6294(7) 1.0803(3) 0.6859(8) 0.118(3) Uani 1 1 d U . .
H6 H 0.6793 1.0670 0.6345 0.141 Uiso 1 1 calc R . .
C7 C 1.3956(6) 0.7455(2) 0.4913(7) 0.089(2) Uani 1 1 d U . .
H7 H 1.4143 0.7733 0.5278 0.107 Uiso 1 1 calc R . .
C8 C 1.4549(7) 0.7238(3) 0.4076(8) 0.096(2) Uani 1 1 d U . .
H8 H 1.5233 0.7352 0.3773 0.116 Uiso 1 1 calc R . .
C9 C 1.3111(6) 0.6816(2) 0.4355(6) 0.0728(17) Uani 1 1 d U . .
H9 H 1.2568 0.6576 0.4291 0.087 Uiso 1 1 calc R . .
C10 C 1.2057(5) 0.72544(17) 0.5816(6) 0.0513(13) Uani 1 1 d U . .
C11 C 1.1644(5) 0.69219(18) 0.6511(5) 0.0539(14) Uani 1 1 d U . .
H11 H 1.2053 0.6651 0.6595 0.065 Uiso 1 1 calc R . .
C12 C 1.0621(5) 0.69902(16) 0.7082(5) 0.0495(13) Uani 1 1 d U . .
H12 H 1.0346 0.6765 0.7555 0.059 Uiso 1 1 calc R . .
C13 C 0.9997(4) 0.73932(16) 0.6958(5) 0.0444(12) Uani 1 1 d U . .
C14 C 1.0442(5) 0.77231(16) 0.6293(5) 0.0482(12) Uani 1 1 d U . .
H14 H 1.0049 0.7997 0.6224 0.058 Uiso 1 1 calc R . .
C15 C 1.1475(5) 0.76546(18) 0.5717(5) 0.0558(14) Uani 1 1 d U . .
H15 H 1.1770 0.7882 0.5265 0.067 Uiso 1 1 calc R . .
C16 C 0.8026(5) 0.71117(15) 0.7513(5) 0.0443(12) Uani 1 1 d U . .
C17 C 0.7584(5) 0.68538(17) 0.6446(5) 0.0570(14) Uani 1 1 d U . .
H17 H 0.7906 0.6889 0.5693 0.068 Uiso 1 1 calc R . .
C18 C 0.6674(5) 0.65428(18) 0.6466(6) 0.0615(15) Uani 1 1 d U . .
H18 H 0.6390 0.6365 0.5733 0.074 Uiso 1 1 calc R . .
C19 C 0.6173(5) 0.64912(15) 0.7571(5) 0.0481(13) Uani 1 1 d U . .
C20 C 0.6638(5) 0.67352(17) 0.8670(5) 0.0557(14) Uani 1 1 d U . .
H20 H 0.6327 0.6697 0.9429 0.067 Uiso 1 1 calc R . .
C21 C 0.7580(5) 0.70402(17) 0.8637(6) 0.0564(14) Uani 1 1 d U . .
H21 H 0.7921 0.7201 0.9392 0.068 Uiso 1 1 calc R . .
C22 C 0.8535(4) 0.78825(15) 0.7796(5) 0.0411(11) Uani 1 1 d U . .
C23 C 0.9393(4) 0.81659(15) 0.8551(5) 0.0435(12) Uani 1 1 d U . .
H23 H 1.0230 0.8076 0.8856 0.052 Uiso 1 1 calc R . .
C24 C 0.9036(4) 0.85761(15) 0.8861(5) 0.0413(12) Uani 1 1 d U . .
H24 H 0.9617 0.8760 0.9399 0.050 Uiso 1 1 calc R . .
C25 C 0.7802(4) 0.87152(14) 0.8365(5) 0.0379(11) Uani 1 1 d U . .
C26 C 0.6948(5) 0.84407(16) 0.7611(5) 0.0497(13) Uani 1 1 d U . .
H26 H 0.6116 0.8535 0.7293 0.060 Uiso 1 1 calc R . .
C27 C 0.7301(5) 0.80252(16) 0.7313(5) 0.0476(12) Uani 1 1 d U . .
H27 H 0.6712 0.7841 0.6788 0.057 Uiso 1 1 calc R . .
C28 C 0.9742(6) 1.0499(2) 0.7708(6) 0.0641(16) Uani 1 1 d U . .
C29 C 1.0928(5) 1.0641(2) 0.7252(6) 0.0697(16) Uani 1 1 d U . .
H29A H 1.1195 1.0925 0.7631 0.084 Uiso 1 1 calc R . .
H29B H 1.1606 1.0433 0.7588 0.084 Uiso 1 1 calc R . .
C30 C 1.0762(6) 1.0669(2) 0.5816(6) 0.0769(17) Uani 1 1 d U . .
H30A H 1.0446 1.0390 0.5432 0.092 Uiso 1 1 calc R . .
H30B H 1.1586 1.0719 0.5610 0.092 Uiso 1 1 calc R . .
C31 C 0.9858(7) 1.1029(2) 0.5180(6) 0.0777(18) Uani 1 1 d U . .
H31A H 0.9125 1.1028 0.5581 0.093 Uiso 1 1 calc R . .
H31B H 1.0282 1.1310 0.5379 0.093 Uiso 1 1 calc R . .
C32 C 0.9393(7) 1.0995(2) 0.3715(6) 0.085(2) Uani 1 1 d U . .
H32A H 0.8983 1.1269 0.3390 0.102 Uiso 1 1 calc R . .
H32B H 1.0122 1.0957 0.3319 0.102 Uiso 1 1 calc R . .
C33 C 0.8517(7) 1.0641(2) 1.3290(6) 0.089(2) Uani 1 1 d U . .
H33A H 0.7855 1.0656 1.3788 0.107 Uiso 1 1 calc R . .
H33B H 0.8968 1.0367 1.3516 0.107 Uiso 1 1 calc R . .
C34 C 0.7887(6) 1.0628(2) 1.1842(7) 0.0677(16) Uani 1 1 d U . .
N1 N 0.7517(4) 0.98443(13) 0.9165(4) 0.0470(11) Uani 1 1 d . . .
N2 N 0.7427(3) 0.91427(12) 0.8679(4) 0.0406(10) Uani 1 1 d . . .
N3 N 0.6528(4) 1.07823(13) 0.8156(5) 0.0538(12) Uani 1 1 d . . .
N4 N 0.4840(4) 1.11909(14) 0.7435(4) 0.0572(12) Uani 1 1 d . . .
N5 N 1.4040(6) 0.6841(2) 0.3731(6) 0.0915(18) Uani 1 1 d . . .
N6 N 1.3017(4) 0.71709(16) 0.5098(5) 0.0624(13) Uani 1 1 d . . .
N7 N 0.8909(4) 0.74567(12) 0.7505(4) 0.0473(11) Uani 1 1 d . . .
O1 O 0.9543(4) 1.06737(16) 0.8724(5) 0.0858(13) Uani 1 1 d U . .
O2 O 0.8995(4) 1.02397(15) 0.7024(5) 0.0890(13) Uani 1 1 d U . .
O3 O 0.6741(4) 1.05332(19) 1.1504(5) 0.1052(17) Uani 1 1 d U . .
O4 O 0.8582(4) 1.06810(14) 1.1050(4) 0.0740(12) Uani 1 1 d U . .
O5 O 0.6753(5) 0.9726(2) 0.5780(5) 0.1205(17) Uani 1 1 d U . .
O6 O 0.3865(6) 0.8536(2) 0.6168(7) 0.149(2) Uani 1 1 d U . .
O7 O 0.5684(6) 0.0341(4) 0.3756(7) 0.257(6) Uani 1 1 d . . .
Zn1 Zn 0.80267(5) 1.047248(18) 0.92692(6) 0.0466(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.331(7) . ?
C1 N1 1.390(6) . ?
C2 N2 1.385(6) . ?
C3 N1 1.309(6) . ?
C3 N2 1.336(6) . ?
C4 N3 1.298(6) . ?
C4 N4 1.342(6) . ?
C5 N4 1.346(8) . ?
C5 C6 1.362(9) . ?
C6 N3 1.319(8) . ?
C7 C8 1.358(9) . ?
C7 N6 1.377(7) . ?
C8 N5 1.344(9) . ?
C9 N5 1.309(7) . ?
C9 N6 1.345(7) . ?
C10 C15 1.364(7) . ?
C10 C11 1.373(7) . ?
C10 N6 1.425(7) . ?
C11 C12 1.377(7) . ?
C12 C13 1.392(6) . ?
C13 C14 1.365(7) . ?
C13 N7 1.424(6) . ?
C14 C15 1.391(7) . ?
C16 C17 1.358(7) . ?
C16 C21 1.375(7) . ?
C16 N7 1.419(6) . ?
C17 C18 1.367(7) . ?
C18 C19 1.381(7) . ?
C19 C20 1.364(7) . ?
C19 N4 1.423(6) 2_646 ?
C20 C21 1.382(7) . ?
C22 C23 1.378(6) . ?
C22 C27 1.384(6) . ?
C22 N7 1.410(6) . ?
C23 C24 1.366(6) . ?
C24 C25 1.383(6) . ?
C25 C26 1.358(6) . ?
C25 N2 1.422(6) . ?
C26 C27 1.376(6) . ?
C28 O2 1.236(7) . ?
C28 O1 1.243(7) . ?
C28 C29 1.519(8) . ?
C29 C30 1.467(8) . ?
C30 C31 1.519(8) . ?
C31 C32 1.500(8) . ?
C32 C33 1.436(8) 1_554 ?
C33 C32 1.436(8) 1_556 ?
C33 C34 1.511(8) . ?
C34 O3 1.241(7) . ?
C34 O4 1.240(7) . ?
N1 Zn1 1.987(4) . ?
N3 Zn1 2.005(4) . ?
N4 C19 1.423(6) 2_656 ?
O1 Zn1 1.942(4) . ?
O4 Zn1 1.926(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 N1 110.0(4) . . ?
C1 C2 N2 106.2(4) . . ?
N1 C3 N2 112.0(4) . . ?
N3 C4 N4 112.5(5) . . ?
N4 C5 C6 105.0(6) . . ?
N3 C6 C5 111.5(6) . . ?
C8 C7 N6 104.3(7) . . ?
C7 C8 N5 112.8(7) . . ?
N5 C9 N6 113.5(6) . . ?
C15 C10 C11 120.2(5) . . ?
C15 C10 N6 119.6(5) . . ?
C11 C10 N6 120.0(5) . . ?
C12 C11 C10 119.8(5) . . ?
C11 C12 C13 120.6(5) . . ?
C14 C13 C12 118.6(5) . . ?
C14 C13 N7 120.9(4) . . ?
C12 C13 N7 120.4(4) . . ?
C13 C14 C15 120.7(5) . . ?
C10 C15 C14 119.9(5) . . ?
C17 C16 C21 118.6(5) . . ?
C17 C16 N7 122.6(5) . . ?
C21 C16 N7 118.8(5) . . ?
C16 C17 C18 120.8(5) . . ?
C17 C18 C19 120.2(5) . . ?
C20 C19 C18 119.8(5) . . ?
C20 C19 N4 119.6(5) . 2_646 ?
C18 C19 N4 120.6(5) . 2_646 ?
C19 C20 C21 118.8(5) . . ?
C16 C21 C20 121.5(5) . . ?
C23 C22 C27 118.8(4) . . ?
C23 C22 N7 120.7(4) . . ?
C27 C22 N7 120.5(4) . . ?
C24 C23 C22 121.3(4) . . ?
C23 C24 C25 119.3(4) . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 N2 120.4(4) . . ?
C24 C25 N2 119.6(4) . . ?
C25 C26 C27 120.7(5) . . ?
C26 C27 C22 119.8(5) . . ?
O2 C28 O1 123.4(6) . . ?
O2 C28 C29 119.2(6) . . ?
O1 C28 C29 117.2(6) . . ?
C30 C29 C28 114.2(5) . . ?
C29 C30 C31 114.2(6) . . ?
C32 C31 C30 115.6(6) . . ?
C33 C32 C31 114.6(6) 1_554 . ?
C32 C33 C34 116.7(6) 1_556 . ?
O3 C34 O4 123.3(6) . . ?
O3 C34 C33 119.5(6) . . ?
O4 C34 C33 117.0(6) . . ?
C3 N1 C1 105.0(4) . . ?
C3 N1 Zn1 128.6(3) . . ?
C1 N1 Zn1 125.2(3) . . ?
C3 N2 C2 106.8(4) . . ?
C3 N2 C25 127.2(4) . . ?
C2 N2 C25 126.0(4) . . ?
C4 N3 C6 104.8(5) . . ?
C4 N3 Zn1 130.9(4) . . ?
C6 N3 Zn1 124.2(4) . . ?
C5 N4 C4 106.1(5) . . ?
C5 N4 C19 126.0(5) . 2_656 ?
C4 N4 C19 127.8(5) . 2_656 ?
C9 N5 C8 103.4(6) . . ?
C9 N6 C7 106.0(5) . . ?
C9 N6 C10 126.8(5) . . ?
C7 N6 C10 126.9(5) . . ?
C22 N7 C13 120.6(4) . . ?
C22 N7 C16 117.2(4) . . ?
C13 N7 C16 120.9(4) . . ?
C28 O1 Zn1 115.2(4) . . ?
C34 O4 Zn1 119.4(4) . . ?
O4 Zn1 O1 94.18(18) . . ?
O4 Zn1 N1 113.20(17) . . ?
O1 Zn1 N1 121.88(19) . . ?
O4 Zn1 N3 116.23(19) . . ?
O1 Zn1 N3 107.8(2) . . ?
N1 Zn1 N3 104.09(17) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.077
