# Electronic Supplementary Material (ESI) for ChemComm.
# 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_Zn-DPNDI
_database_code_depnum_ccdc_archive 'CCDC 1912351'
loop_
_audit_author_name
_audit_author_address
'Li-Hui Cao'
;CCDC
China
;
_audit_update_record             
;
2019-04-26 deposited with the CCDC.	2019-09-27 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         'C78 H42 N4 O16 Zn3'
_chemical_formula_sum            'C78 H42 N4 O16 Zn3'
_chemical_formula_weight         1487.26

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           50
_space_group_name_H-M_alt        'P b a n'
_space_group_name_Hall           '-P 2ab 2b'

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

_cell_length_a                   27.9512(8)
_cell_length_b                   32.0897(8)
_cell_length_c                   25.2538(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22651.3(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    101(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      22.84

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.872
_exptl_crystal_F_000             6048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.675
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6841
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      101(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            184845
_diffrn_reflns_av_unetI/netI     0.1021
_diffrn_reflns_av_R_equivalents  0.2014
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.420
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_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             19943
_reflns_number_gt                11328
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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)+(0.0700P)²] 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_number_reflns         19943
_refine_ls_number_parameters     910
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1500
_refine_ls_wR_factor_gt          0.1376
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.014
_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
Zn1 Zn 0.53925(2) 0.61957(2) 0.24310(2) 0.02068(13) Uani 1 1 d . . . . .
Zn2 Zn 0.46837(2) 0.62394(2) 0.00563(2) 0.01975(13) Uani 1 1 d . . . . .
Zn3 Zn 0.50237(2) 0.61223(2) 0.12351(2) 0.01939(12) Uani 1 1 d . . . . .
O1 O 0.07149(10) 0.43338(8) 0.22838(11) 0.0302(7) Uani 1 1 d . . . . .
O2 O 0.46680(10) 0.66927(10) 0.25421(12) 0.0396(8) Uani 1 1 d . . . . .
O3 O 0.47677(9) 0.61271(8) 0.20618(10) 0.0231(7) Uani 1 1 d . . . . .
O4 O 0.57960(13) 0.60865(15) 0.77451(13) 0.0905(16) Uani 1 1 d . . . . .
O5 O 0.42409(13) 0.64235(14) 0.75405(12) 0.0718(13) Uani 1 1 d . . . . .
O6 O 0.60717(18) 0.6041(2) 0.49621(16) 0.147(2) Uani 1 1 d . U . . .
O7 O 0.04357(9) 0.83758(8) 0.11008(10) 0.0258(7) Uani 1 1 d . . . . .
O8 O 0.04862(9) 0.43519(8) 0.14337(10) 0.0246(7) Uani 1 1 d . . . . .
O9 O 0.07624(9) 0.83419(8) 0.02954(10) 0.0259(7) Uani 1 1 d . . . . .
O10 O 0.45182(17) 0.6340(2) 0.47792(16) 0.149(2) Uani 1 1 d . U . . .
O11 O 0.52871(9) 0.61640(8) 0.04457(9) 0.0191(6) Uani 1 1 d . . . . .
O12 O 0.53948(9) 0.67618(8) 0.00168(11) 0.0277(7) Uani 1 1 d . . . . .
O13 O 0.91787(9) 0.83530(8) 0.22368(10) 0.0274(7) Uani 1 1 d . . . . .
O14 O 0.95597(9) 0.43261(8) 0.09995(10) 0.0274(7) Uani 1 1 d . . . . .
O15 O 0.95159(10) 0.84057(9) 0.14382(10) 0.0301(7) Uani 1 1 d . . . . .
O16 O 0.93685(9) 0.42999(8) 0.01376(10) 0.0246(7) Uani 1 1 d . . . . .
N1 N 0.47948(11) 0.62540(10) 0.92699(12) 0.0206(8) Uani 1 1 d . . . . .
N2 N 0.50206(13) 0.62544(11) 0.76327(13) 0.0380(10) Uani 1 1 d . . . . .
N3 N 0.52920(18) 0.61947(14) 0.48826(15) 0.0629(14) Uani 1 1 d . . . . .
N4 N 0.53979(13) 0.61842(11) 0.32301(12) 0.0292(9) Uani 1 1 d . . . . .
C1 C 0.07101(14) 0.44904(12) 0.18211(16) 0.0222(10) Uani 1 1 d . . . . .
C2 C 0.09925(14) 0.48789(13) 0.17531(16) 0.0243(10) Uani 1 1 d . . . . .
C3 C 0.10056(15) 0.50870(12) 0.12751(15) 0.0282(11) Uani 1 1 d . . . . .
H3 H 0.0839 0.4973 0.0981 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1233(2) 0.50559(16) 0.21745(19) 0.0636(18) Uani 1 1 d . . . . .
H4 H 0.1219 0.4924 0.2511 0.076 Uiso 1 1 calc R U . . .
C5 C 0.30257(15) 0.64198(13) 0.17989(17) 0.0287(11) Uani 1 1 d . . . . .
C6 C 0.39835(14) 0.64139(13) 0.20839(15) 0.0254(10) Uani 1 1 d . . . . .
C7 C 0.17831(14) 0.67611(12) 0.13821(16) 0.0250(10) Uani 1 1 d . . . . .
C8 C 0.22703(14) 0.67636(13) 0.14904(16) 0.0268(10) Uani 1 1 d . . . . .
H8 H 0.2443 0.7017 0.1453 0.032 Uiso 1 1 calc R U . . .
C9 C 0.09940(14) 0.78492(12) 0.09355(16) 0.0237(10) Uani 1 1 d . . . . .
C10 C 0.15398(14) 0.63874(13) 0.14235(16) 0.0274(10) Uani 1 1 d . . . . .
H10 H 0.1207 0.6380 0.1345 0.033 Uiso 1 1 calc R U . . .
C11 C 0.25113(15) 0.64100(13) 0.16502(16) 0.0294(10) Uani 1 1 d . . . . .
C12 C 0.17679(15) 0.60222(13) 0.15766(16) 0.0277(10) Uani 1 1 d . . . . .
C13 C 0.37994(14) 0.60828(13) 0.18158(15) 0.0247(10) Uani 1 1 d . . . . .
H13 H 0.3998 0.5853 0.1728 0.030 Uiso 1 1 calc R U . . .
C14 C 0.49546(15) 0.62480(14) 0.81998(16) 0.0307(11) Uani 1 1 d . . . . .
C15 C 0.32199(14) 0.67482(13) 0.20767(17) 0.0323(11) Uani 1 1 d . . . . .
H15 H 0.3024 0.6979 0.2168 0.039 Uiso 1 1 calc R U . . .
C16 C 0.36946(15) 0.67471(13) 0.22240(17) 0.0305(11) Uani 1 1 d . . . . .
H16 H 0.3823 0.6973 0.2420 0.037 Uiso 1 1 calc R U . . .
C17 C 0.15023(14) 0.56224(13) 0.16346(17) 0.0290(11) Uani 1 1 d . . . . .
C18 C 0.44997(15) 0.64213(14) 0.22482(16) 0.0281(10) Uani 1 1 d . . . . .
C19 C 0.07111(14) 0.82179(12) 0.07598(16) 0.0216(10) Uani 1 1 d . . . . .
C20 C 0.08406(15) 0.75985(13) 0.13524(16) 0.0283(11) Uani 1 1 d . . . . .
H20 H 0.0556 0.7667 0.1538 0.034 Uiso 1 1 calc R U . . .
C21 C 0.33223(15) 0.60822(14) 0.16716(16) 0.0326(11) Uani 1 1 d . . . . .
H21 H 0.3194 0.5851 0.1485 0.039 Uiso 1 1 calc R U . . .
C22 C 0.10985(15) 0.72522(13) 0.14963(16) 0.0274(10) Uani 1 1 d . . . . .
H22 H 0.0990 0.7086 0.1783 0.033 Uiso 1 1 calc R U . . .
C23 C 0.15197(14) 0.71398(12) 0.12267(16) 0.0247(10) Uani 1 1 d . . . . .
C24 C 0.22559(15) 0.60386(13) 0.16928(17) 0.0308(11) Uani 1 1 d . . . . .
H24 H 0.2417 0.5792 0.1803 0.037 Uiso 1 1 calc R U . . .
C25 C 0.48141(16) 0.58936(14) 0.89997(16) 0.0339(12) Uani 1 1 d . . . . .
H25 H 0.4771 0.5639 0.9185 0.041 Uiso 1 1 calc R U . . .
C26 C 0.49438(15) 0.66277(14) 0.84763(16) 0.0341(11) Uani 1 1 d . . . . .
H26 H 0.4995 0.6885 0.8299 0.041 Uiso 1 1 calc R U . . .
C27 C 0.54778(19) 0.61605(18) 0.74356(19) 0.0532(15) Uani 1 1 d . . . . .
C28 C 0.14135(16) 0.77484(14) 0.06635(19) 0.0424(13) Uani 1 1 d . . . . .
H28 H 0.1517 0.7914 0.0373 0.051 Uiso 1 1 calc R U . . .
C29 C 0.48948(18) 0.58821(15) 0.84587(18) 0.0466(14) Uani 1 1 d . . . . .
H29 H 0.4908 0.5624 0.8274 0.056 Uiso 1 1 calc R U . . .
C30 C 0.48568(15) 0.66157(13) 0.90140(16) 0.0311(11) Uani 1 1 d . . . . .
H30 H 0.4841 0.6869 0.9207 0.037 Uiso 1 1 calc R U . . .
C31 C 0.1492(2) 0.54176(16) 0.2123(2) 0.0633(18) Uani 1 1 d . . . . .
H31 H 0.1663 0.5528 0.2416 0.076 Uiso 1 1 calc R U . . .
C32 C 0.12503(16) 0.54503(13) 0.12123(17) 0.0345(11) Uani 1 1 d . . . . .
H32 H 0.1249 0.5587 0.0879 0.041 Uiso 1 1 calc R U . . .
C33 C 0.46162(19) 0.63349(18) 0.73224(19) 0.0526(15) Uani 1 1 d . . . . .
C34 C 0.16808(16) 0.74008(15) 0.08225(19) 0.0472(14) Uani 1 1 d . . . . .
H34 H 0.1976 0.7342 0.0652 0.057 Uiso 1 1 calc R U . . .
C35 C 0.5639(2) 0.6122(2) 0.5761(2) 0.089(2) Uani 1 1 d . U . . .
C36 C 0.51317(17) 0.62261(15) 0.65334(17) 0.0410(13) Uani 1 1 d . . . . .
C37 C 0.55288(19) 0.61492(18) 0.68565(18) 0.0580(17) Uani 1 1 d . . . . .
C38 C 0.51850(19) 0.62103(16) 0.59809(18) 0.0466(14) Uani 1 1 d . . . . .
C39 C 0.4794(2) 0.6292(3) 0.5654(2) 0.100(2) Uani 1 1 d . U . . .
C40 C 0.46850(19) 0.63193(17) 0.67529(18) 0.0520(15) Uani 1 1 d . . . . .
C41 C 0.53525(19) 0.61980(19) 0.43083(18) 0.0536(15) Uani 1 1 d . . . . .
C42 C 0.5955(2) 0.6055(3) 0.6644(2) 0.116(3) Uani 1 1 d . U . . .
H42 H 0.6220 0.5997 0.6868 0.139 Uiso 1 1 calc R U . . .
C43 C 0.5700(3) 0.6123(2) 0.5184(2) 0.100(2) Uani 1 1 d . U . . .
C44 C 0.6012(2) 0.6042(2) 0.6077(2) 0.111(2) Uani 1 1 d . U . . .
H44 H 0.6315 0.5977 0.5927 0.133 Uiso 1 1 calc R U . . .
C45 C 0.4311(2) 0.6416(3) 0.6421(2) 0.116(3) Uani 1 1 d . U . . .
H45 H 0.4013 0.6502 0.6566 0.139 Uiso 1 1 calc R U . . .
C46 C 0.4362(2) 0.6390(3) 0.5884(2) 0.123(2) Uani 1 1 d . U . . .
H46 H 0.4093 0.6441 0.5663 0.148 Uiso 1 1 calc R U . . .
C47 C 0.5386(3) 0.58242(19) 0.4045(2) 0.084(2) Uani 1 1 d . . . . .
H47 H 0.5391 0.5567 0.4230 0.101 Uiso 1 1 calc R U . . .
C48 C 0.5347(2) 0.65598(18) 0.4049(2) 0.0689(19) Uani 1 1 d . . . . .
H48 H 0.5332 0.6819 0.4230 0.083 Uiso 1 1 calc R U . . .
C49 C 0.5412(2) 0.58404(17) 0.34980(18) 0.0681(19) Uani 1 1 d . . . . .
H49 H 0.5442 0.5586 0.3309 0.082 Uiso 1 1 calc R U . . .
C50 C 0.5366(2) 0.65371(17) 0.34925(18) 0.0587(16) Uani 1 1 d . . . . .
H50 H 0.5355 0.6790 0.3297 0.070 Uiso 1 1 calc R U . . .
C51 C 0.4851(2) 0.6279(3) 0.5075(2) 0.102(2) Uani 1 1 d . U . . .
C52 C 0.60763(14) 0.64517(12) 0.04206(15) 0.0221(10) Uani 1 1 d . . . . .
C53 C 0.63744(14) 0.67963(12) 0.03162(15) 0.0242(10) Uani 1 1 d . . . . .
H53 H 0.6244 0.7042 0.0165 0.029 Uiso 1 1 calc R U . . .
C54 C 0.55591(14) 0.64733(13) 0.02832(15) 0.0207(9) Uani 1 1 d . . . . .
C55 C 0.62736(15) 0.61024(12) 0.06426(16) 0.0267(10) Uani 1 1 d . . . . .
H55 H 0.6073 0.5871 0.0719 0.032 Uiso 1 1 calc R U . . .
C56 C 0.75693(13) 0.63894(13) 0.07795(16) 0.0250(10) Uani 1 1 d . . . . .
C57 C 0.68572(14) 0.67764(12) 0.04347(15) 0.0221(10) Uani 1 1 d . . . . .
H57 H 0.7058 0.7008 0.0365 0.026 Uiso 1 1 calc R U . . .
C58 C 0.70473(14) 0.64154(13) 0.06566(15) 0.0254(10) Uani 1 1 d . . . . .
C59 C 0.67564(14) 0.60772(12) 0.07588(15) 0.0246(10) Uani 1 1 d . . . . .
H59 H 0.6886 0.5830 0.0907 0.029 Uiso 1 1 calc R U . . .
C60 C 0.78036(14) 0.67504(13) 0.09754(16) 0.0272(10) Uani 1 1 d . . . . .
H60 H 0.7628 0.7001 0.1027 0.033 Uiso 1 1 calc R U . . .
C61 C 0.85405(15) 0.63629(12) 0.10151(16) 0.0270(10) Uani 1 1 d . . . . .
H61 H 0.8872 0.6352 0.1095 0.032 Uiso 1 1 calc R U . . .
C62 C 0.83152(15) 0.60042(12) 0.08226(16) 0.0239(10) Uani 1 1 d . . . . .
C63 C 0.85784(14) 0.56150(12) 0.07644(16) 0.0246(10) Uani 1 1 d . . . . .
C64 C 0.82936(14) 0.67373(12) 0.10937(15) 0.0223(10) Uani 1 1 d . . . . .
C65 C 0.85369(14) 0.71228(12) 0.12730(16) 0.0249(10) Uani 1 1 d . . . . .
C66 C 0.78234(14) 0.60267(12) 0.07066(15) 0.0227(10) Uani 1 1 d . . . . .
H66 H 0.7664 0.5787 0.0575 0.027 Uiso 1 1 calc R U . . .
C67 C 0.90012(15) 0.78425(12) 0.15964(15) 0.0238(10) Uani 1 1 d . . . . .
C68 C 0.92065(14) 0.75917(12) 0.12071(15) 0.0230(10) Uani 1 1 d . . . . .
H68 H 0.9500 0.7673 0.1047 0.028 Uiso 1 1 calc R U . . .
C69 C 0.89865(14) 0.72280(12) 0.10531(16) 0.0233(10) Uani 1 1 d . . . . .
H69 H 0.9135 0.7049 0.0802 0.028 Uiso 1 1 calc R U . . .
C70 C 0.90876(14) 0.48715(12) 0.06510(15) 0.0221(10) Uani 1 1 d . . . . .
C71 C 0.85593(14) 0.77272(13) 0.18129(15) 0.0279(11) Uani 1 1 d . . . . .
H71 H 0.8419 0.7897 0.2079 0.034 Uiso 1 1 calc R U . . .
C72 C 0.85024(14) 0.53501(12) 0.03351(15) 0.0234(10) Uani 1 1 d . . . . .
H72 H 0.8268 0.5423 0.0079 0.028 Uiso 1 1 calc R U . . .
C73 C 0.87539(14) 0.49909(12) 0.02724(15) 0.0218(10) Uani 1 1 d . . . . .
H73 H 0.8701 0.4821 -0.0031 0.026 Uiso 1 1 calc R U . . .
C74 C 0.89172(15) 0.54956(12) 0.11388(17) 0.0297(11) Uani 1 1 d . . . . .
H74 H 0.8980 0.5673 0.1432 0.036 Uiso 1 1 calc R U . . .
C75 C 0.83286(15) 0.73791(12) 0.16514(16) 0.0287(11) Uani 1 1 d . . . . .
H75 H 0.8025 0.7310 0.1796 0.034 Uiso 1 1 calc R U . . .
C76 C 0.91638(15) 0.51245(13) 0.10922(16) 0.0303(11) Uani 1 1 d . . . . .
H76 H 0.9384 0.5042 0.1359 0.036 Uiso 1 1 calc R U . . .
C77 C 0.93614(14) 0.44691(12) 0.05947(16) 0.0230(10) Uani 1 1 d . . . . .
C78 C 0.92449(14) 0.82298(13) 0.17644(16) 0.0254(10) 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 O13 1.943(3) 2_665 ?
Zn1 O1 1.959(3) 8_665 ?
Zn1 O3 1.992(3) . ?
Zn1 N4 2.018(3) . ?
Zn2 O9 1.930(3) 2_565 ?
Zn2 O16 1.953(3) 8_565 ?
Zn2 O11 1.967(2) . ?
Zn2 N1 2.011(3) 1_554 ?
Zn2 Zn3 3.1475(6) . ?
Zn3 O14 2.026(3) 8_565 ?
Zn3 O8 2.059(3) 8_665 ?
Zn3 O15 2.053(3) 2_665 ?
Zn3 O7 2.088(3) 2_565 ?
Zn3 O11 2.129(2) . ?
Zn3 O3 2.207(3) . ?
O1 C1 1.272(4) . ?
O1 Zn1 1.959(3) 8_565 ?
O2 C18 1.237(5) . ?
O3 C18 1.294(5) . ?
O4 C27 1.208(6) . ?
O5 C33 1.219(6) . ?
O6 C43 1.208(7) . ?
O7 C19 1.261(4) . ?
O7 Zn3 2.088(3) 2_565 ?
O8 C1 1.244(4) . ?
O8 Zn3 2.059(3) 8_565 ?
O9 C19 1.247(4) . ?
O9 Zn2 1.930(3) 2_565 ?
O10 C51 1.208(7) . ?
O11 C54 1.316(4) . ?
O12 C54 1.233(4) . ?
O13 C78 1.270(4) . ?
O13 Zn1 1.943(3) 2_665 ?
O14 C77 1.250(4) . ?
O14 Zn3 2.027(3) 8_665 ?
O15 C78 1.254(4) . ?
O15 Zn3 2.053(3) 2_665 ?
O16 C77 1.276(4) . ?
O16 Zn2 1.953(3) 8_665 ?
N1 C25 1.344(5) . ?
N1 C30 1.340(5) . ?
N1 Zn2 2.011(3) 1_556 ?
N2 C27 1.404(6) . ?
N2 C33 1.399(6) . ?
N2 C14 1.444(5) . ?
N3 C51 1.353(7) . ?
N3 C43 1.390(7) . ?
N3 C41 1.460(6) . ?
N4 C49 1.295(5) . ?
N4 C50 1.315(6) . ?
C1 C2 1.486(5) . ?
C2 C4 1.381(6) . ?
C2 C3 1.380(5) . ?
C3 C32 1.361(5) . ?
C3 H3 0.9500 . ?
C4 C31 1.374(6) . ?
C4 H4 0.9500 . ?
C5 C21 1.401(6) . ?
C5 C15 1.377(6) . ?
C5 C11 1.486(6) . ?
C6 C13 1.361(5) . ?
C6 C16 1.386(5) . ?
C6 C18 1.502(6) . ?
C7 C8 1.389(5) . ?
C7 C10 1.383(5) . ?
C7 C23 1.474(5) . ?
C8 C11 1.380(5) . ?
C8 H8 0.9500 . ?
C9 C28 1.397(5) . ?
C9 C20 1.393(5) . ?
C9 C19 1.491(5) . ?
C10 C12 1.389(5) . ?
C10 H10 0.9500 . ?
C11 C24 1.393(5) . ?
C12 C24 1.396(5) . ?
C12 C17 1.489(5) . ?
C13 C21 1.382(5) . ?
C13 H13 0.9500 . ?
C14 C29 1.354(6) . ?
C14 C26 1.405(6) . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C31 1.397(6) . ?
C17 C32 1.392(6) . ?
C20 C22 1.373(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.407(5) . ?
C22 H22 0.9500 . ?
C23 C34 1.395(6) . ?
C24 H24 0.9500 . ?
C25 C29 1.385(6) . ?
C25 H25 0.9500 . ?
C26 C30 1.380(5) . ?
C26 H26 0.9500 . ?
C27 C37 1.470(6) . ?
C28 C34 1.401(6) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C40 1.452(6) . ?
C34 H34 0.9500 . ?
C35 C44 1.339(8) . ?
C35 C38 1.413(7) . ?
C35 C43 1.469(7) . ?
C36 C40 1.398(7) . ?
C36 C38 1.404(6) . ?
C36 C37 1.400(6) . ?
C37 C42 1.341(7) . ?
C38 C39 1.395(7) . ?
C39 C46 1.374(8) . ?
C39 C51 1.472(7) . ?
C40 C45 1.376(7) . ?
C41 C48 1.333(7) . ?
C41 C47 1.375(7) . ?
C42 C44 1.441(7) . ?
C42 H42 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.366(7) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C49 1.384(6) . ?
C47 H47 0.9500 . ?
C48 C50 1.408(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C52 C55 1.369(5) . ?
C52 C53 1.410(5) . ?
C52 C54 1.488(5) . ?
C53 C57 1.384(5) . ?
C53 H53 0.9500 . ?
C55 C59 1.383(5) . ?
C55 H55 0.9500 . ?
C56 C66 1.376(5) . ?
C56 C60 1.420(5) . ?
C56 C58 1.494(5) . ?
C57 C58 1.392(5) . ?
C57 H57 0.9500 . ?
C58 C59 1.380(5) . ?
C59 H59 0.9500 . ?
C60 C64 1.403(5) . ?
C60 H60 0.9500 . ?
C61 C64 1.399(5) . ?
C61 C62 1.399(5) . ?
C61 H61 0.9500 . ?
C62 C66 1.407(5) . ?
C62 C63 1.457(5) . ?
C63 C72 1.394(5) . ?
C63 C74 1.392(5) . ?
C64 C65 1.483(5) . ?
C65 C75 1.389(5) . ?
C65 C69 1.415(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.394(5) . ?
C67 C71 1.400(5) . ?
C67 C78 1.479(5) . ?
C68 C69 1.375(5) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C73 1.390(5) . ?
C70 C76 1.395(5) . ?
C70 C77 1.508(5) . ?
C71 C75 1.353(5) . ?
C71 H71 0.9500 . ?
C72 C73 1.359(5) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C76 1.381(5) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 H76 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
O13 Zn1 O1 108.36(12) 2_665 8_665 ?
O13 Zn1 O3 120.34(11) 2_665 . ?
O1 Zn1 O3 102.63(11) 8_665 . ?
O13 Zn1 N4 105.15(13) 2_665 . ?
O1 Zn1 N4 99.81(13) 8_665 . ?
O3 Zn1 N4 118.19(13) . . ?
O9 Zn2 O16 107.01(12) 2_565 8_565 ?
O9 Zn2 O11 118.89(11) 2_565 . ?
O16 Zn2 O11 103.01(11) 8_565 . ?
O9 Zn2 N1 113.13(12) 2_565 1_554 ?
O16 Zn2 N1 101.20(12) 8_565 1_554 ?
O11 Zn2 N1 111.35(12) . 1_554 ?
O9 Zn2 Zn3 88.98(8) 2_565 . ?
O16 Zn2 Zn3 86.03(8) 8_565 . ?
O11 Zn2 Zn3 41.73(7) . . ?
N1 Zn2 Zn3 152.91(9) 1_554 . ?
O14 Zn3 O8 87.06(11) 8_565 8_665 ?
O14 Zn3 O15 176.93(11) 8_565 2_665 ?
O8 Zn3 O15 95.21(11) 8_665 2_665 ?
O14 Zn3 O7 96.10(11) 8_565 2_565 ?
O8 Zn3 O7 174.94(10) 8_665 2_565 ?
O15 Zn3 O7 81.77(11) 2_665 2_565 ?
O14 Zn3 O11 89.49(10) 8_565 . ?
O8 Zn3 O11 93.29(10) 8_665 . ?
O15 Zn3 O11 88.32(10) 2_665 . ?
O7 Zn3 O11 90.69(10) 2_565 . ?
O14 Zn3 O3 94.32(10) 8_565 . ?
O8 Zn3 O3 88.76(10) 8_665 . ?
O15 Zn3 O3 87.80(10) 2_665 . ?
O7 Zn3 O3 87.06(10) 2_565 . ?
O11 Zn3 O3 175.77(10) . . ?
O14 Zn3 Zn2 67.28(8) 8_565 . ?
O8 Zn3 Zn2 120.55(7) 8_665 . ?
O15 Zn3 Zn2 109.72(8) 2_665 . ?
O7 Zn3 Zn2 64.43(7) 2_565 . ?
O11 Zn3 Zn2 37.94(7) . . ?
O3 Zn3 Zn2 142.74(7) . . ?
C1 O1 Zn1 120.8(3) . 8_565 ?
C18 O3 Zn1 104.9(2) . . ?
C18 O3 Zn3 122.5(2) . . ?
Zn1 O3 Zn3 99.16(11) . . ?
C19 O7 Zn3 142.8(3) . 2_565 ?
C1 O8 Zn3 140.5(3) . 8_565 ?
C19 O9 Zn2 116.2(3) . 2_565 ?
C54 O11 Zn2 104.3(2) . . ?
C54 O11 Zn3 122.6(2) . . ?
Zn2 O11 Zn3 100.33(11) . . ?
C78 O13 Zn1 112.3(2) . 2_665 ?
C77 O14 Zn3 141.7(3) . 8_665 ?
C78 O15 Zn3 151.1(3) . 2_665 ?
C77 O16 Zn2 118.6(2) . 8_665 ?
C25 N1 C30 119.7(4) . . ?
C25 N1 Zn2 119.2(3) . 1_556 ?
C30 N1 Zn2 121.1(3) . 1_556 ?
C27 N2 C33 125.2(4) . . ?
C27 N2 C14 117.7(4) . . ?
C33 N2 C14 117.1(4) . . ?
C51 N3 C43 125.8(5) . . ?
C51 N3 C41 117.5(4) . . ?
C43 N3 C41 116.7(5) . . ?
C49 N4 C50 118.2(4) . . ?
C49 N4 Zn1 122.6(3) . . ?
C50 N4 Zn1 119.2(3) . . ?
O8 C1 O1 125.9(4) . . ?
O8 C1 C2 118.4(3) . . ?
O1 C1 C2 115.6(3) . . ?
C4 C2 C3 117.5(4) . . ?
C4 C2 C1 121.0(4) . . ?
C3 C2 C1 121.4(4) . . ?
C32 C3 C2 122.0(4) . . ?
C32 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C2 C4 C31 122.0(4) . . ?
C2 C4 H4 119.0 . . ?
C31 C4 H4 119.0 . . ?
C21 C5 C15 118.4(4) . . ?
C21 C5 C11 119.9(4) . . ?
C15 C5 C11 121.7(4) . . ?
C13 C6 C16 120.6(4) . . ?
C13 C6 C18 120.9(4) . . ?
C16 C6 C18 118.5(4) . . ?
C8 C7 C10 118.2(4) . . ?
C8 C7 C23 122.5(4) . . ?
C10 C7 C23 119.3(4) . . ?
C7 C8 C11 122.1(4) . . ?
C7 C8 H8 119.0 . . ?
C11 C8 H8 119.0 . . ?
C28 C9 C20 119.8(4) . . ?
C28 C9 C19 118.9(4) . . ?
C20 C9 C19 121.3(4) . . ?
C7 C10 C12 121.8(4) . . ?
C7 C10 H10 119.1 . . ?
C12 C10 H10 119.1 . . ?
C24 C11 C8 118.4(4) . . ?
C24 C11 C5 119.6(4) . . ?
C8 C11 C5 121.9(4) . . ?
C24 C12 C10 118.4(4) . . ?
C24 C12 C17 119.9(4) . . ?
C10 C12 C17 121.7(4) . . ?
C6 C13 C21 119.8(4) . . ?
C6 C13 H13 120.1 . . ?
C21 C13 H13 120.1 . . ?
C29 C14 C26 120.6(4) . . ?
C29 C14 N2 120.5(4) . . ?
C26 C14 N2 118.9(4) . . ?
C16 C15 C5 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C5 C15 H15 119.5 . . ?
C15 C16 C6 119.6(4) . . ?
C15 C16 H16 120.2 . . ?
C6 C16 H16 120.2 . . ?
C31 C17 C32 118.6(4) . . ?
C31 C17 C12 120.1(4) . . ?
C32 C17 C12 121.2(4) . . ?
O2 C18 O3 120.8(4) . . ?
O2 C18 C6 122.8(4) . . ?
O3 C18 C6 116.4(4) . . ?
O9 C19 O7 125.7(4) . . ?
O9 C19 C9 118.2(4) . . ?
O7 C19 C9 116.1(4) . . ?
C22 C20 C9 120.4(4) . . ?
C22 C20 H20 119.8 . . ?
C9 C20 H20 119.8 . . ?
C5 C21 C13 120.6(4) . . ?
C5 C21 H21 119.7 . . ?
C13 C21 H21 119.7 . . ?
C20 C22 C23 121.2(4) . . ?
C20 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C34 C23 C22 118.1(4) . . ?
C34 C23 C7 121.9(4) . . ?
C22 C23 C7 120.0(4) . . ?
C11 C24 C12 121.1(4) . . ?
C11 C24 H24 119.4 . . ?
C12 C24 H24 119.4 . . ?
N1 C25 C29 122.0(4) . . ?
N1 C25 H25 119.0 . . ?
C29 C25 H25 119.0 . . ?
C30 C26 C14 117.9(4) . . ?
C30 C26 H26 121.0 . . ?
C14 C26 H26 121.0 . . ?
O4 C27 N2 118.9(4) . . ?
O4 C27 C37 124.6(5) . . ?
N2 C27 C37 116.5(4) . . ?
C34 C28 C9 119.4(4) . . ?
C34 C28 H28 120.3 . . ?
C9 C28 H28 120.3 . . ?
C14 C29 C25 118.2(4) . . ?
C14 C29 H29 120.9 . . ?
C25 C29 H29 120.9 . . ?
N1 C30 C26 121.4(4) . . ?
N1 C30 H30 119.3 . . ?
C26 C30 H30 119.3 . . ?
C4 C31 C17 119.5(4) . . ?
C4 C31 H31 120.2 . . ?
C17 C31 H31 120.2 . . ?
C3 C32 C17 120.3(4) . . ?
C3 C32 H32 119.8 . . ?
C17 C32 H32 119.8 . . ?
O5 C33 N2 119.0(4) . . ?
O5 C33 C40 124.7(5) . . ?
N2 C33 C40 116.2(4) . . ?
C28 C34 C23 121.0(4) . . ?
C28 C34 H34 119.5 . . ?
C23 C34 H34 119.5 . . ?
C44 C35 C38 120.3(5) . . ?
C44 C35 C43 120.0(5) . . ?
C38 C35 C43 119.7(5) . . ?
C40 C36 C38 119.8(4) . . ?
C40 C36 C37 121.0(4) . . ?
C38 C36 C37 119.3(4) . . ?
C42 C37 C36 120.7(5) . . ?
C42 C37 C27 119.3(5) . . ?
C36 C37 C27 119.9(4) . . ?
C35 C38 C36 119.5(5) . . ?
C35 C38 C39 120.6(5) . . ?
C36 C38 C39 119.8(5) . . ?
C46 C39 C38 118.8(5) . . ?
C46 C39 C51 121.4(6) . . ?
C38 C39 C51 119.8(5) . . ?
C36 C40 C45 119.0(5) . . ?
C36 C40 C33 121.2(4) . . ?
C45 C40 C33 119.7(5) . . ?
C48 C41 C47 121.5(5) . . ?
C48 C41 N3 119.5(5) . . ?
C47 C41 N3 118.8(5) . . ?
C37 C42 C44 120.2(5) . . ?
C37 C42 H42 119.9 . . ?
C44 C42 H42 119.9 . . ?
O6 C43 N3 119.2(5) . . ?
O6 C43 C35 124.1(6) . . ?
N3 C43 C35 116.6(5) . . ?
C35 C44 C42 120.0(5) . . ?
C35 C44 H44 120.0 . . ?
C42 C44 H44 120.0 . . ?
C46 C45 C40 120.8(6) . . ?
C46 C45 H45 119.6 . . ?
C40 C45 H45 119.6 . . ?
C45 C46 C39 121.7(6) . . ?
C45 C46 H46 119.2 . . ?
C39 C46 H46 119.2 . . ?
C41 C47 C49 117.0(5) . . ?
C41 C47 H47 121.5 . . ?
C49 C47 H47 121.5 . . ?
C41 C48 C50 116.4(5) . . ?
C41 C48 H48 121.8 . . ?
C50 C48 H48 121.8 . . ?
N4 C49 C47 123.5(5) . . ?
N4 C49 H49 118.3 . . ?
C47 C49 H49 118.3 . . ?
N4 C50 C48 123.4(5) . . ?
N4 C50 H50 118.3 . . ?
C48 C50 H50 118.3 . . ?
O10 C51 N3 120.7(5) . . ?
O10 C51 C39 121.8(6) . . ?
N3 C51 C39 117.5(5) . . ?
C55 C52 C53 118.7(4) . . ?
C55 C52 C54 121.7(4) . . ?
C53 C52 C54 119.6(4) . . ?
C57 C53 C52 120.0(4) . . ?
C57 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
O12 C54 O11 121.4(4) . . ?
O12 C54 C52 121.6(4) . . ?
O11 C54 C52 117.0(3) . . ?
C52 C55 C59 121.9(4) . . ?
C52 C55 H55 119.1 . . ?
C59 C55 H55 119.1 . . ?
C66 C56 C60 119.9(4) . . ?
C66 C56 C58 121.6(4) . . ?
C60 C56 C58 118.5(4) . . ?
C58 C57 C53 119.9(4) . . ?
C58 C57 H57 120.1 . . ?
C53 C57 H57 120.1 . . ?
C57 C58 C59 120.3(4) . . ?
C57 C58 C56 120.2(4) . . ?
C59 C58 C56 119.5(4) . . ?
C55 C59 C58 119.3(4) . . ?
C55 C59 H59 120.4 . . ?
C58 C59 H59 120.4 . . ?
C64 C60 C56 120.0(4) . . ?
C64 C60 H60 120.0 . . ?
C56 C60 H60 120.0 . . ?
C64 C61 C62 122.2(4) . . ?
C64 C61 H61 118.9 . . ?
C62 C61 H61 118.9 . . ?
C66 C62 C61 118.0(4) . . ?
C66 C62 C63 121.1(4) . . ?
C61 C62 C63 120.9(4) . . ?
C72 C63 C74 117.6(4) . . ?
C72 C63 C62 121.6(4) . . ?
C74 C63 C62 120.7(4) . . ?
C61 C64 C60 118.5(4) . . ?
C61 C64 C65 122.2(4) . . ?
C60 C64 C65 119.2(4) . . ?
C75 C65 C69 120.1(4) . . ?
C75 C65 C64 120.8(4) . . ?
C69 C65 C64 119.1(4) . . ?
C56 C66 C62 121.3(4) . . ?
C56 C66 H66 119.3 . . ?
C62 C66 H66 119.3 . . ?
C68 C67 C71 119.1(4) . . ?
C68 C67 C78 119.8(4) . . ?
C71 C67 C78 121.1(4) . . ?
C69 C68 C67 120.3(4) . . ?
C69 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
C68 C69 C65 119.3(4) . . ?
C68 C69 H69 120.4 . . ?
C65 C69 H69 120.4 . . ?
C73 C70 C76 119.5(4) . . ?
C73 C70 C77 120.8(4) . . ?
C76 C70 C77 119.7(4) . . ?
C75 C71 C67 121.4(4) . . ?
C75 C71 H71 119.3 . . ?
C67 C71 H71 119.3 . . ?
C73 C72 C63 121.9(4) . . ?
C73 C72 H72 119.0 . . ?
C63 C72 H72 119.0 . . ?
C72 C73 C70 120.0(4) . . ?
C72 C73 H73 120.0 . . ?
C70 C73 H73 120.0 . . ?
C76 C74 C63 121.3(4) . . ?
C76 C74 H74 119.4 . . ?
C63 C74 H74 119.4 . . ?
C71 C75 C65 119.8(4) . . ?
C71 C75 H75 120.1 . . ?
C65 C75 H75 120.1 . . ?
C74 C76 C70 119.6(4) . . ?
C74 C76 H76 120.2 . . ?
C70 C76 H76 120.2 . . ?
O14 C77 O16 125.2(4) . . ?
O14 C77 C70 117.5(4) . . ?
O16 C77 C70 117.2(3) . . ?
O15 C78 O13 124.4(4) . . ?
O15 C78 C67 117.9(4) . . ?
O13 C78 C67 117.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn3 O8 C1 O1 1.8(7) 8_565 . . . ?
Zn3 O8 C1 C2 -176.7(3) 8_565 . . . ?
Zn1 O1 C1 O8 5.1(6) 8_565 . . . ?
Zn1 O1 C1 C2 -176.3(3) 8_565 . . . ?
O8 C1 C2 C4 177.5(4) . . . . ?
O1 C1 C2 C4 -1.2(6) . . . . ?
O8 C1 C2 C3 0.6(6) . . . . ?
O1 C1 C2 C3 -178.1(4) . . . . ?
C4 C2 C3 C32 0.9(7) . . . . ?
C1 C2 C3 C32 177.8(4) . . . . ?
C3 C2 C4 C31 -2.3(8) . . . . ?
C1 C2 C4 C31 -179.2(5) . . . . ?
C10 C7 C8 C11 -1.8(6) . . . . ?
C23 C7 C8 C11 178.1(4) . . . . ?
C8 C7 C10 C12 1.0(6) . . . . ?
C23 C7 C10 C12 -178.9(4) . . . . ?
C7 C8 C11 C24 1.3(6) . . . . ?
C7 C8 C11 C5 -176.0(4) . . . . ?
C21 C5 C11 C24 38.9(6) . . . . ?
C15 C5 C11 C24 -138.9(4) . . . . ?
C21 C5 C11 C8 -143.8(4) . . . . ?
C15 C5 C11 C8 38.4(6) . . . . ?
C7 C10 C12 C24 0.3(6) . . . . ?
C7 C10 C12 C17 178.4(4) . . . . ?
C16 C6 C13 C21 1.4(6) . . . . ?
C18 C6 C13 C21 179.6(4) . . . . ?
C27 N2 C14 C29 -79.6(6) . . . . ?
C33 N2 C14 C29 97.5(5) . . . . ?
C27 N2 C14 C26 101.7(5) . . . . ?
C33 N2 C14 C26 -81.2(6) . . . . ?
C21 C5 C15 C16 0.4(6) . . . . ?
C11 C5 C15 C16 178.2(4) . . . . ?
C5 C15 C16 C6 1.0(6) . . . . ?
C13 C6 C16 C15 -1.9(6) . . . . ?
C18 C6 C16 C15 179.8(4) . . . . ?
C24 C12 C17 C31 57.9(6) . . . . ?
C10 C12 C17 C31 -120.1(5) . . . . ?
C24 C12 C17 C32 -123.7(5) . . . . ?
C10 C12 C17 C32 58.2(6) . . . . ?
Zn1 O3 C18 O2 7.5(5) . . . . ?
Zn3 O3 C18 O2 -103.9(4) . . . . ?
Zn1 O3 C18 C6 -173.1(3) . . . . ?
Zn3 O3 C18 C6 75.6(4) . . . . ?
C13 C6 C18 O2 -171.7(4) . . . . ?
C16 C6 C18 O2 6.6(6) . . . . ?
C13 C6 C18 O3 8.9(6) . . . . ?
C16 C6 C18 O3 -172.9(4) . . . . ?
Zn2 O9 C19 O7 -9.1(5) 2_565 . . . ?
Zn2 O9 C19 C9 170.4(3) 2_565 . . . ?
Zn3 O7 C19 O9 -6.4(7) 2_565 . . . ?
Zn3 O7 C19 C9 174.0(3) 2_565 . . . ?
C28 C9 C19 O9 22.5(6) . . . . ?
C20 C9 C19 O9 -155.5(4) . . . . ?
C28 C9 C19 O7 -157.9(4) . . . . ?
C20 C9 C19 O7 24.1(6) . . . . ?
C28 C9 C20 C22 -0.2(6) . . . . ?
C19 C9 C20 C22 177.8(4) . . . . ?
C15 C5 C21 C13 -0.9(6) . . . . ?
C11 C5 C21 C13 -178.8(4) . . . . ?
C6 C13 C21 C5 0.0(6) . . . . ?
C9 C20 C22 C23 -0.5(6) . . . . ?
C20 C22 C23 C34 2.8(6) . . . . ?
C20 C22 C23 C7 -178.6(4) . . . . ?
C8 C7 C23 C34 50.1(6) . . . . ?
C10 C7 C23 C34 -130.0(5) . . . . ?
C8 C7 C23 C22 -128.5(4) . . . . ?
C10 C7 C23 C22 51.4(6) . . . . ?
C8 C11 C24 C12 0.1(6) . . . . ?
C5 C11 C24 C12 177.4(4) . . . . ?
C10 C12 C24 C11 -0.8(6) . . . . ?
C17 C12 C24 C11 -179.0(4) . . . . ?
C30 N1 C25 C29 -0.3(6) . . . . ?
Zn2 N1 C25 C29 -179.3(4) 1_556 . . . ?
C29 C14 C26 C30 -1.9(7) . . . . ?
N2 C14 C26 C30 176.9(4) . . . . ?
C33 N2 C27 O4 -178.1(6) . . . . ?
C14 N2 C27 O4 -1.3(8) . . . . ?
C33 N2 C27 C37 0.3(8) . . . . ?
C14 N2 C27 C37 177.1(4) . . . . ?
C20 C9 C28 C34 -1.5(7) . . . . ?
C19 C9 C28 C34 -179.6(4) . . . . ?
C26 C14 C29 C25 1.2(7) . . . . ?
N2 C14 C29 C25 -177.5(4) . . . . ?
N1 C25 C29 C14 -0.1(7) . . . . ?
C25 N1 C30 C26 -0.4(6) . . . . ?
Zn2 N1 C30 C26 178.5(3) 1_556 . . . ?
C14 C26 C30 N1 1.5(7) . . . . ?
C2 C4 C31 C17 2.1(9) . . . . ?
C32 C17 C31 C4 -0.4(8) . . . . ?
C12 C17 C31 C4 178.0(5) . . . . ?
C2 C3 C32 C17 0.7(7) . . . . ?
C31 C17 C32 C3 -0.9(7) . . . . ?
C12 C17 C32 C3 -179.3(4) . . . . ?
C27 N2 C33 O5 -178.1(5) . . . . ?
C14 N2 C33 O5 5.1(8) . . . . ?
C27 N2 C33 C40 -0.2(8) . . . . ?
C14 N2 C33 C40 -177.0(4) . . . . ?
C9 C28 C34 C23 3.9(8) . . . . ?
C22 C23 C34 C28 -4.5(7) . . . . ?
C7 C23 C34 C28 176.9(4) . . . . ?
C40 C36 C37 C42 179.2(7) . . . . ?
C38 C36 C37 C42 -1.0(9) . . . . ?
C40 C36 C37 C27 0.8(8) . . . . ?
C38 C36 C37 C27 -179.4(5) . . . . ?
O4 C27 C37 C42 -0.7(10) . . . . ?
N2 C27 C37 C42 -179.0(6) . . . . ?
O4 C27 C37 C36 177.7(6) . . . . ?
N2 C27 C37 C36 -0.6(8) . . . . ?
C44 C35 C38 C36 2.0(11) . . . . ?
C43 C35 C38 C36 -177.5(6) . . . . ?
C44 C35 C38 C39 -179.7(8) . . . . ?
C43 C35 C38 C39 0.9(10) . . . . ?
C40 C36 C38 C35 179.0(6) . . . . ?
C37 C36 C38 C35 -0.8(8) . . . . ?
C40 C36 C38 C39 0.7(9) . . . . ?
C37 C36 C38 C39 -179.1(6) . . . . ?
C35 C38 C39 C46 -177.9(8) . . . . ?
C36 C38 C39 C46 0.4(11) . . . . ?
C35 C38 C39 C51 1.2(11) . . . . ?
C36 C38 C39 C51 179.5(6) . . . . ?
C38 C36 C40 C45 -3.4(9) . . . . ?
C37 C36 C40 C45 176.4(6) . . . . ?
C38 C36 C40 C33 179.5(5) . . . . ?
C37 C36 C40 C33 -0.7(8) . . . . ?
O5 C33 C40 C36 178.2(6) . . . . ?
N2 C33 C40 C36 0.4(8) . . . . ?
O5 C33 C40 C45 1.1(10) . . . . ?
N2 C33 C40 C45 -176.7(6) . . . . ?
C51 N3 C41 C48 72.3(8) . . . . ?
C43 N3 C41 C48 -105.0(7) . . . . ?
C51 N3 C41 C47 -104.0(7) . . . . ?
C43 N3 C41 C47 78.7(8) . . . . ?
C36 C37 C42 C44 1.5(12) . . . . ?
C27 C37 C42 C44 179.9(7) . . . . ?
C51 N3 C43 O6 178.3(8) . . . . ?
C41 N3 C43 O6 -4.7(11) . . . . ?
C51 N3 C43 C35 2.6(11) . . . . ?
C41 N3 C43 C35 179.6(6) . . . . ?
C44 C35 C43 O6 2.4(14) . . . . ?
C38 C35 C43 O6 -178.1(8) . . . . ?
C44 C35 C43 N3 177.9(7) . . . . ?
C38 C35 C43 N3 -2.7(11) . . . . ?
C38 C35 C44 C42 -1.5(12) . . . . ?
C43 C35 C44 C42 178.0(7) . . . . ?
C37 C42 C44 C35 -0.2(13) . . . . ?
C36 C40 C45 C46 5.1(12) . . . . ?
C33 C40 C45 C46 -177.8(7) . . . . ?
C40 C45 C46 C39 -4.1(14) . . . . ?
C38 C39 C46 C45 1.2(14) . . . . ?
C51 C39 C46 C45 -177.8(8) . . . . ?
C48 C41 C47 C49 -0.2(10) . . . . ?
N3 C41 C47 C49 176.0(5) . . . . ?
C47 C41 C48 C50 1.5(9) . . . . ?
N3 C41 C48 C50 -174.7(5) . . . . ?
C50 N4 C49 C47 1.3(9) . . . . ?
Zn1 N4 C49 C47 -175.8(5) . . . . ?
C41 C47 C49 N4 -1.3(10) . . . . ?
C49 N4 C50 C48 0.1(8) . . . . ?
Zn1 N4 C50 C48 177.3(4) . . . . ?
C41 C48 C50 N4 -1.5(9) . . . . ?
C43 N3 C51 O10 179.5(8) . . . . ?
C41 N3 C51 O10 2.5(12) . . . . ?
C43 N3 C51 C39 -0.7(12) . . . . ?
C41 N3 C51 C39 -177.6(6) . . . . ?
C46 C39 C51 O10 -2.5(14) . . . . ?
C38 C39 C51 O10 178.5(8) . . . . ?
C46 C39 C51 N3 177.7(8) . . . . ?
C38 C39 C51 N3 -1.3(12) . . . . ?
C55 C52 C53 C57 0.4(6) . . . . ?
C54 C52 C53 C57 -178.9(3) . . . . ?
Zn2 O11 C54 O12 10.6(4) . . . . ?
Zn3 O11 C54 O12 -101.9(4) . . . . ?
Zn2 O11 C54 C52 -167.5(3) . . . . ?
Zn3 O11 C54 C52 80.0(4) . . . . ?
C55 C52 C54 O12 -169.6(4) . . . . ?
C53 C52 C54 O12 9.8(6) . . . . ?
C55 C52 C54 O11 8.5(6) . . . . ?
C53 C52 C54 O11 -172.1(3) . . . . ?
C53 C52 C55 C59 -1.0(6) . . . . ?
C54 C52 C55 C59 178.3(4) . . . . ?
C52 C53 C57 C58 0.0(6) . . . . ?
C53 C57 C58 C59 0.0(6) . . . . ?
C53 C57 C58 C56 179.2(4) . . . . ?
C66 C56 C58 C57 -142.4(4) . . . . ?
C60 C56 C58 C57 37.5(6) . . . . ?
C66 C56 C58 C59 36.8(6) . . . . ?
C60 C56 C58 C59 -143.3(4) . . . . ?
C52 C55 C59 C58 1.1(6) . . . . ?
C57 C58 C59 C55 -0.6(6) . . . . ?
C56 C58 C59 C55 -179.8(4) . . . . ?
C66 C56 C60 C64 0.1(6) . . . . ?
C58 C56 C60 C64 -179.8(4) . . . . ?
C64 C61 C62 C66 0.0(6) . . . . ?
C64 C61 C62 C63 -177.6(4) . . . . ?
C66 C62 C63 C72 41.0(6) . . . . ?
C61 C62 C63 C72 -141.4(4) . . . . ?
C66 C62 C63 C74 -139.1(4) . . . . ?
C61 C62 C63 C74 38.5(6) . . . . ?
C62 C61 C64 C60 0.1(6) . . . . ?
C62 C61 C64 C65 -177.0(4) . . . . ?
C56 C60 C64 C61 -0.2(6) . . . . ?
C56 C60 C64 C65 177.0(4) . . . . ?
C61 C64 C65 C75 -137.9(4) . . . . ?
C60 C64 C65 C75 44.9(6) . . . . ?
C61 C64 C65 C69 42.1(6) . . . . ?
C60 C64 C65 C69 -135.0(4) . . . . ?
C60 C56 C66 C62 0.0(6) . . . . ?
C58 C56 C66 C62 179.9(4) . . . . ?
C61 C62 C66 C56 0.0(6) . . . . ?
C63 C62 C66 C56 177.6(4) . . . . ?
C71 C67 C68 C69 -2.5(6) . . . . ?
C78 C67 C68 C69 179.1(4) . . . . ?
C67 C68 C69 C65 3.4(6) . . . . ?
C75 C65 C69 C68 -1.9(6) . . . . ?
C64 C65 C69 C68 178.1(4) . . . . ?
C68 C67 C71 C75 -0.1(6) . . . . ?
C78 C67 C71 C75 178.3(4) . . . . ?
C74 C63 C72 C73 -1.3(6) . . . . ?
C62 C63 C72 C73 178.6(4) . . . . ?
C63 C72 C73 C70 2.1(6) . . . . ?
C76 C70 C73 C72 -0.4(6) . . . . ?
C77 C70 C73 C72 178.5(4) . . . . ?
C72 C63 C74 C76 -1.1(6) . . . . ?
C62 C63 C74 C76 179.0(4) . . . . ?
C67 C71 C75 C65 1.7(6) . . . . ?
C69 C65 C75 C71 -0.7(6) . . . . ?
C64 C65 C75 C71 179.3(4) . . . . ?
C63 C74 C76 C70 2.7(7) . . . . ?
C73 C70 C76 C74 -1.9(6) . . . . ?
C77 C70 C76 C74 179.1(4) . . . . ?
Zn3 O14 C77 O16 10.0(7) 8_665 . . . ?
Zn3 O14 C77 C70 -170.7(3) 8_665 . . . ?
Zn2 O16 C77 O14 3.3(5) 8_665 . . . ?
Zn2 O16 C77 C70 -176.1(2) 8_665 . . . ?
C73 C70 C77 O14 -162.1(4) . . . . ?
C76 C70 C77 O14 16.9(6) . . . . ?
C73 C70 C77 O16 17.3(6) . . . . ?
C76 C70 C77 O16 -163.7(4) . . . . ?
Zn3 O15 C78 O13 -2.6(9) 2_665 . . . ?
Zn3 O15 C78 C67 -179.9(4) 2_665 . . . ?
Zn1 O13 C78 O15 -7.5(5) 2_665 . . . ?
Zn1 O13 C78 C67 169.8(3) 2_665 . . . ?
C68 C67 C78 O15 26.6(6) . . . . ?
C71 C67 C78 O15 -151.8(4) . . . . ?
C68 C67 C78 O13 -150.9(4) . . . . ?
C71 C67 C78 O13 30.7(6) . . . . ?

_refine_diff_density_max         0.452
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.079



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

data_Zn-BPE
_database_code_depnum_ccdc_archive 'CCDC 1912352'
loop_
_audit_author_name
_audit_author_address
'Li-Hui Cao'
;CCDC
China
;
_audit_update_record             
;
2019-09-22 deposited with the CCDC.	2019-09-27 downloaded from the CCDC.
;
_audit_creation_date             2019-09-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C66 H40 N2 O12 Zn3'
_chemical_formula_sum            'C66 H40 N2 O12 Zn3'
_chemical_formula_weight         1249.11
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           50
_space_group_name_H-M_alt        'P b a n'
_space_group_name_Hall           '-P 2ab 2b'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x, -y+1/2, -z'
'-x+1/2, y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x, y-1/2, z'
'x-1/2, -y, z'

_cell_length_a                   31.8382(4)
_cell_length_b                   28.3102(3)
_cell_length_c                   19.3354(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17427.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    23168
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.1820
_cell_measurement_theta_min      2.7570
_shelx_estimated_absorpt_T_max   0.816
_shelx_estimated_absorpt_T_min   0.751
_exptl_absorpt_coefficient_mu    1.323
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.952
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5088
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            79050
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        62.499
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_min         2.285
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00 -37.00   0.50    0.50    --   -0.90 -57.00-150.00   76
  2  ω    -13.00  29.00   0.50    0.50    --   -0.90 -57.00-150.00   84
  3  ω    -85.00  21.00   0.50    0.50    --    0.90 -82.00  90.00  212
  4  ω     22.00  81.00   0.50    0.50    --    0.90  57.00-180.00  118
  5  ω     69.00 148.00   0.50   10.00    --   98.40  77.00 -60.00  158
  6  ω    149.00 175.00   0.50   10.00    --   98.40  45.00-180.00   52
  7  ω     10.00 128.00   0.50   10.00    --   98.40 -61.00  60.00  236
  8  ω     98.00 125.00   0.50   10.00    --   98.40 -45.00 150.00   54
  9  ω     10.00 117.00   0.50   10.00    --   98.40 -82.00  60.00  214
 10  ω     26.00  62.00   0.50   10.00    --   98.40 -45.00  60.00   72
 11  ω     79.00 104.00   0.50   10.00    --   98.40 -45.00  60.00   50
 12  ω     19.00  79.00   0.50   10.00    --   98.40 -45.00 150.00  120
 13  ω     69.00 180.00   0.50   10.00    --   98.40  45.00 -90.00  222
 14  ω     74.00 152.00   0.50   10.00    --   98.40  45.00-120.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0083900000
_diffrn_orient_matrix_UB_12      -0.0249483000
_diffrn_orient_matrix_UB_13      -0.0694115000
_diffrn_orient_matrix_UB_21      0.0409933000
_diffrn_orient_matrix_UB_22      -0.0282990000
_diffrn_orient_matrix_UB_23      0.0083875000
_diffrn_orient_matrix_UB_31      -0.0243010000
_diffrn_orient_matrix_UB_32      -0.0392242000
_diffrn_orient_matrix_UB_33      0.0381883000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10973
_reflns_number_total             13924
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.856
_refine_diff_density_min         -1.732
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     748
_refine_ls_number_reflns         13924
_refine_ls_number_restraints     130
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.1247
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.4500P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4500
_refine_ls_wR_factor_ref         0.4700
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained planarity
 C61, C64, C63, N2, C66, C65
 with sigma of 0.01
3. Rigid bond restraints
 N2, C27, C60, C61, C62, C63, C64, C65, C66
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N2 \\sim C27 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65 \\sim
C66: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C65) \\sim Ueq,
Uanis(N2) \\sim Ueq, Uanis(C66) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C12(H12), C13(H13), C15(H15), C16(H16), C21(H21), C22(H22),
 C24(H24), C25(H25), C27(H27), C28(H28), C30(H30), C31(H31), C34(H34), C35(H35),
  C36(H36), C37(H37), C38(H38), C39(H39), C42(H42), C43(H43), C44(H44),
 C45(H45), C47(H47), C48(H48), C51(H51), C52(H52), C53(H53), C54(H54), C55(H55),
  C56(H56), C57(H57), C58(H58), C59(H59), C62(H62), C63(H63), C64(H64),
 C65(H65), C66(H66)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.12303(3) 0.52909(3) 0.50081(5) 0.0405(4) Uani 1 1 d . . . . .
Zn2 Zn 0.11250(3) 0.49782(2) 0.34529(5) 0.0377(4) Uani 1 1 d . . . . .
Zn3 Zn 0.11988(3) 0.46523(3) 0.18592(5) 0.0434(4) Uani 1 1 d . . . . .
O1 O 0.11541(14) 0.46972(16) 0.4474(3) 0.0462(12) Uani 1 1 d . . . . .
O2 O 0.06446(16) 0.45413(17) 0.3174(3) 0.0523(12) Uani 1 1 d . . . . .
O3 O 0.06829(17) 0.43025(19) 0.2073(3) 0.0594(14) Uani 1 1 d . . . . .
O4 O 0.17574(17) 0.45784(18) 0.5036(3) 0.0589(14) Uani 1 1 d . . . . .
O5 O -0.33799(16) 0.45768(17) 0.3660(3) 0.0516(12) Uani 1 1 d . . . . .
O6 O -0.11245(17) 0.02546(16) 0.2366(3) 0.0532(13) Uani 1 1 d . . . . .
O7 O -0.06696(16) 0.04348(18) 0.3768(3) 0.0519(12) Uani 1 1 d . . . . .
O8 O 0.33962(16) 0.04696(18) 0.3155(3) 0.0557(13) Uani 1 1 d . . . . .
O9 O 0.33491(16) 0.07708(18) 0.2108(3) 0.0547(13) Uani 1 1 d . . . . .
O10 O -0.33484(16) 0.42618(16) 0.4708(3) 0.0518(12) Uani 1 1 d . . . . .
O11 O -0.06861(15) 0.06143(17) 0.4890(3) 0.0509(12) Uani 1 1 d . . . . .
O12 O -0.17100(19) 0.03726(17) 0.1787(3) 0.0636(15) Uani 1 1 d . . . . .
N1 N 0.12486(18) 0.5172(2) 0.6029(4) 0.0531(16) Uani 1 1 d . . . . .
N2 N 0.1172(3) 0.4679(3) 1.0828(5) 0.080(2) Uani 1 1 d . U . . .
C1 C 0.0129(2) 0.4012(2) 0.2771(4) 0.0466(16) Uani 1 1 d . . . . .
C2 C 0.1456(2) 0.3916(2) 0.4469(4) 0.0487(17) Uani 1 1 d . . . . .
C3 C 0.2834(2) 0.0983(2) 0.2940(5) 0.0530(18) Uani 1 1 d . . . . .
C4 C -0.1419(2) 0.1991(2) 0.2777(4) 0.0490(17) Uani 1 1 d . . . . .
C5 C 0.1475(2) 0.4426(2) 0.4661(3) 0.0431(15) Uani 1 1 d . . . . .
C6 C 0.3219(2) 0.0727(2) 0.2717(4) 0.0426(15) Uani 1 1 d . . . . .
C7 C 0.0517(2) 0.4307(2) 0.2648(4) 0.0471(16) Uani 1 1 d . . . . .
C8 C -0.1383(2) 0.3466(2) 0.3224(4) 0.0491(17) Uani 1 1 d . . . . .
H8 H -0.1374 0.3788 0.3321 0.059 Uiso 1 1 calc R . . . .
C9 C -0.1428(2) 0.0522(2) 0.2170(3) 0.0439(15) Uani 1 1 d . . . . .
C10 C 0.1779(2) 0.3155(2) 0.4433(4) 0.0507(17) Uani 1 1 d . . . . .
H10 H 0.2012 0.2966 0.4521 0.061 Uiso 1 1 calc R . . . .
C11 C 0.1419(2) 0.2957(2) 0.4138(4) 0.0503(17) Uani 1 1 d . . . . .
C12 C -0.2247(2) 0.3909(2) 0.3151(4) 0.0531(17) Uani 1 1 d . . . . .
H12 H -0.2076 0.4020 0.2796 0.064 Uiso 1 1 calc R . . . .
C13 C -0.1761(2) 0.1791(2) 0.2416(5) 0.0551(18) Uani 1 1 d . . . . .
H13 H -0.1989 0.1981 0.2299 0.066 Uiso 1 1 calc R . . . .
C14 C -0.3225(2) 0.4303(2) 0.4102(4) 0.0419(15) Uani 1 1 d . . . . .
C15 C 0.1790(2) 0.3627(2) 0.4595(4) 0.0492(17) Uani 1 1 d . . . . .
H15 H 0.2031 0.3753 0.4796 0.059 Uiso 1 1 calc R . . . .
C16 C 0.0341(2) 0.1514(2) 0.4584(4) 0.0526(18) Uani 1 1 d . . . . .
H16 H 0.0409 0.1748 0.4904 0.063 Uiso 1 1 calc R . . . .
C17 C -0.1425(2) 0.1027(2) 0.2382(4) 0.0502(17) Uani 1 1 d . . . . .
C18 C 0.0605(2) 0.1444(2) 0.4030(5) 0.0529(18) Uani 1 1 d . . . . .
C19 C -0.0136(2) 0.0915(2) 0.4206(4) 0.0473(16) Uani 1 1 d . . . . .
C20 C -0.1013(2) 0.3231(2) 0.3015(4) 0.0495(17) Uani 1 1 d . . . . .
C21 C -0.1084(2) 0.1218(2) 0.2745(4) 0.0483(16) Uani 1 1 d . . . . .
H21 H -0.0859 0.1026 0.2865 0.058 Uiso 1 1 calc R . . . .
C22 C 0.1746(2) 0.2205(2) 0.3732(4) 0.0485(16) Uani 1 1 d . . . . .
H22 H 0.1993 0.2372 0.3650 0.058 Uiso 1 1 calc R . . . .
C23 C -0.1760(2) 0.3224(2) 0.3287(4) 0.0488(16) Uani 1 1 d . . . . .
C24 C -0.1030(2) 0.2747(2) 0.2871(5) 0.0539(19) Uani 1 1 d . . . . .
H24 H -0.0788 0.2591 0.2728 0.065 Uiso 1 1 calc R . . . .
C25 C 0.1369(2) 0.1483(2) 0.3715(4) 0.0501(17) Uani 1 1 d . . . . .
H25 H 0.1363 0.1158 0.3645 0.060 Uiso 1 1 calc R . . . .
C26 C 0.1005(2) 0.1710(2) 0.3927(4) 0.0471(16) Uani 1 1 d . . . . .
C27 C 0.1326(4) 0.4898(5) 0.8211(7) 0.096(3) Uani 1 1 d . U . . .
H27 H 0.1593 0.4932 0.8399 0.115 Uiso 1 1 calc R . . . .
C28 C 0.1097(2) 0.3730(2) 0.4165(5) 0.0520(19) Uani 1 1 d . . . . .
H28 H 0.0868 0.3923 0.4070 0.062 Uiso 1 1 calc R . . . .
C29 C -0.2849(2) 0.4011(2) 0.3883(4) 0.0433(15) Uani 1 1 d . . . . .
C30 C -0.0103(2) 0.4053(3) 0.3369(4) 0.0508(17) Uani 1 1 d . . . . .
H30 H -0.0008 0.4248 0.3723 0.061 Uiso 1 1 calc R . . . .
C31 C -0.1763(2) 0.2743(2) 0.3147(4) 0.0520(18) Uani 1 1 d . . . . .
H31 H -0.2014 0.2577 0.3192 0.062 Uiso 1 1 calc R . . . .
C32 C 0.1398(2) 0.2443(2) 0.3979(5) 0.056(2) Uani 1 1 d . . . . .
C33 C -0.0529(2) 0.0636(2) 0.4310(3) 0.0419(15) Uani 1 1 d . . . . .
C34 C 0.1029(2) 0.2191(2) 0.4084(4) 0.0503(17) Uani 1 1 d . . . . .
H34 H 0.0794 0.2345 0.4261 0.060 Uiso 1 1 calc R . . . .
C35 C -0.2756(3) 0.3592(3) 0.4209(5) 0.062(2) Uani 1 1 d . . . . .
H35 H -0.2921 0.3490 0.4577 0.075 Uiso 1 1 calc R . . . .
C36 C 0.2218(2) 0.1023(2) 0.3652(5) 0.0558(19) Uani 1 1 d . . . . .
H36 H 0.2043 0.0884 0.3978 0.067 Uiso 1 1 calc R . . . .
C37 C -0.0019(2) 0.1253(2) 0.4683(5) 0.0565(19) Uani 1 1 d . . . . .
H37 H -0.0184 0.1305 0.5072 0.068 Uiso 1 1 calc R . . . .
C38 C -0.2588(2) 0.4165(2) 0.3339(4) 0.0529(18) Uani 1 1 d . . . . .
H38 H -0.2649 0.4445 0.3108 0.063 Uiso 1 1 calc R . . . .
C39 C -0.1766(2) 0.1322(2) 0.2236(4) 0.0517(17) Uani 1 1 d . . . . .
H39 H -0.2000 0.1198 0.2014 0.062 Uiso 1 1 calc R . . . .
C40 C -0.0611(2) 0.3490(2) 0.2926(4) 0.0471(15) Uani 1 1 d . . . . .
C41 C 0.1736(2) 0.1725(2) 0.3603(4) 0.0456(15) Uani 1 1 d . . . . .
C42 C 0.1084(2) 0.3253(2) 0.4006(5) 0.059(2) Uani 1 1 d . . . . .
H42 H 0.0843 0.3129 0.3805 0.071 Uiso 1 1 calc R . . . .
C43 C 0.2580(2) 0.0799(2) 0.3441(4) 0.0457(16) Uani 1 1 d . . . . .
H43 H 0.2654 0.0514 0.3646 0.055 Uiso 1 1 calc R . . . .
C44 C 0.2735(3) 0.1417(3) 0.2643(5) 0.0585(19) Uani 1 1 d . . . . .
H44 H 0.2904 0.1540 0.2294 0.070 Uiso 1 1 calc R . . . .
C45 C 0.0475(3) 0.1105(3) 0.3550(5) 0.064(2) Uani 1 1 d . . . . .
H45 H 0.0643 0.1051 0.3165 0.077 Uiso 1 1 calc R . . . .
C46 C -0.1404(2) 0.2498(2) 0.2941(4) 0.0481(17) Uani 1 1 d . . . . .
C47 C -0.0471(2) 0.3808(3) 0.3449(4) 0.0516(17) Uani 1 1 d . . . . .
H47 H -0.0631 0.3851 0.3846 0.062 Uiso 1 1 calc R . . . .
C48 C -0.2420(2) 0.3323(3) 0.3991(5) 0.065(2) Uani 1 1 d . . . . .
H48 H -0.2376 0.3029 0.4192 0.078 Uiso 1 1 calc R . . . .
C49 C 0.2118(2) 0.1464(2) 0.3367(4) 0.0521(18) Uani 1 1 d . . . . .
C50 C -0.2143(2) 0.3481(2) 0.3474(4) 0.0478(17) Uani 1 1 d . . . . .
C51 C 0.0119(2) 0.0855(3) 0.3617(4) 0.059(2) Uani 1 1 d . . . . .
H51 H 0.0040 0.0643 0.3273 0.071 Uiso 1 1 calc R . . . .
C52 C -0.1081(2) 0.1692(2) 0.2926(5) 0.0539(18) Uani 1 1 d . . . . .
H52 H -0.0848 0.1814 0.3153 0.065 Uiso 1 1 calc R . . . .
C53 C -0.0365(3) 0.3443(3) 0.2346(5) 0.075(3) Uani 1 1 d . . . . .
H53 H -0.0449 0.3237 0.1998 0.090 Uiso 1 1 calc R . . . .
C54 C 0.0003(3) 0.3692(3) 0.2269(6) 0.078(3) Uani 1 1 d . . . . .
H54 H 0.0168 0.3646 0.1877 0.094 Uiso 1 1 calc R . . . .
C55 C 0.2389(3) 0.1663(3) 0.2864(5) 0.068(2) Uani 1 1 d . . . . .
H55 H 0.2332 0.1961 0.2684 0.081 Uiso 1 1 calc R . . . .
C56 C 0.1615(3) 0.5135(3) 0.6380(4) 0.0558(18) Uani 1 1 d . . . . .
H56 H 0.1861 0.5173 0.6129 0.067 Uiso 1 1 calc R . . . .
C57 C 0.0903(3) 0.5098(3) 0.6395(5) 0.062(2) Uani 1 1 d . . . . .
H57 H 0.0645 0.5108 0.6171 0.074 Uiso 1 1 calc R . . . .
C58 C 0.0913(4) 0.5007(4) 0.7100(5) 0.080(3) Uani 1 1 d . . . . .
H58 H 0.0663 0.4965 0.7340 0.096 Uiso 1 1 calc R . . . .
C59 C 0.1652(3) 0.5049(3) 0.7051(5) 0.068(2) Uani 1 1 d . . . . .
H59 H 0.1913 0.5034 0.7264 0.082 Uiso 1 1 calc R . . . .
C60 C 0.1275(4) 0.4981(3) 0.7433(6) 0.082(3) Uani 1 1 d . U . . .
C61 C 0.1100(4) 0.4725(4) 0.9382(7) 0.106(3) Uani 1 1 d . U . . .
C62 C 0.1021(4) 0.4782(5) 0.8630(7) 0.101(3) Uani 1 1 d . U . . .
H62 H 0.0752 0.4734 0.8455 0.121 Uiso 1 1 calc R . . . .
C63 C 0.1502(4) 0.4801(3) 1.0432(6) 0.093(2) Uani 1 1 d . U . . .
H63 H 0.1755 0.4869 1.0650 0.112 Uiso 1 1 calc R . . . .
C64 C 0.1487(4) 0.4830(4) 0.9759(6) 0.102(3) Uani 1 1 d . U . . .
H64 H 0.1726 0.4918 0.9515 0.122 Uiso 1 1 calc R . . . .
C65 C 0.0791(5) 0.4607(4) 0.9774(7) 0.118(3) Uani 1 1 d . U . . .
H65 H 0.0534 0.4535 0.9574 0.141 Uiso 1 1 calc R . . . .
C66 C 0.0831(4) 0.4585(4) 1.0447(7) 0.110(3) Uani 1 1 d . U . . .
H66 H 0.0592 0.4492 1.0691 0.133 Uiso 1 1 calc R . . . .


_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 Zn2 3.1524(12) . ?
Zn1 O1 1.987(5) . ?
Zn1 O10 1.934(5) 8_665 ?
Zn1 O11 1.973(5) 7_565 ?
Zn1 N1 2.003(7) . ?
Zn2 O1 2.131(6) . ?
Zn2 O2 2.040(5) . ?
Zn2 O5 2.057(5) 8_665 ?
Zn2 O6 2.242(6) 7_565 ?
Zn2 O7 2.036(5) 7_565 ?
Zn2 O8 2.065(5) 2 ?
Zn3 O3 1.962(5) . ?
Zn3 O6 1.981(5) 7_565 ?
Zn3 O9 1.933(5) 2 ?
Zn3 N2 1.996(9) 1_554 ?
O1 C5 1.327(9) . ?
O2 C7 1.280(9) . ?
O3 C7 1.232(9) . ?
O4 C5 1.235(9) . ?
O5 Zn2 2.057(5) 8_565 ?
O5 C14 1.255(8) . ?
O6 Zn2 2.242(6) 7 ?
O6 Zn3 1.981(5) 7 ?
O6 C9 1.285(9) . ?
O7 Zn2 2.036(5) 7 ?
O7 C33 1.274(8) . ?
O8 Zn2 2.065(5) 2 ?
O8 C6 1.250(9) . ?
O9 Zn3 1.933(5) 2 ?
O9 C6 1.255(9) . ?
O10 Zn1 1.934(5) 8_565 ?
O10 C14 1.243(9) . ?
O11 Zn1 1.973(5) 7 ?
O11 C33 1.230(8) . ?
O12 C9 1.239(9) . ?
N1 C56 1.352(10) . ?
N1 C57 1.324(11) . ?
N2 Zn3 1.997(9) 1_556 ?
N2 C63 1.343(14) . ?
N2 C66 1.341(15) . ?
C1 C7 1.511(9) . ?
C1 C30 1.376(10) . ?
C1 C54 1.387(11) . ?
C2 C5 1.491(10) . ?
C2 C15 1.362(10) . ?
C2 C28 1.391(10) . ?
C3 C6 1.489(10) . ?
C3 C43 1.364(11) . ?
C3 C44 1.390(10) . ?
C4 C13 1.414(10) . ?
C4 C46 1.470(9) . ?
C4 C52 1.398(10) . ?
C8 C20 1.412(10) . ?
C8 C23 1.388(10) . ?
C9 C17 1.488(10) . ?
C10 C11 1.397(10) . ?
C10 C15 1.374(10) . ?
C11 C32 1.489(10) . ?
C11 C42 1.382(10) . ?
C12 C38 1.356(10) . ?
C12 C50 1.402(10) . ?
C13 C39 1.373(10) . ?
C14 C29 1.515(9) . ?
C16 C18 1.376(11) . ?
C16 C37 1.378(10) . ?
C17 C21 1.401(11) . ?
C17 C39 1.398(10) . ?
C18 C26 1.494(9) . ?
C18 C45 1.396(11) . ?
C19 C33 1.492(10) . ?
C19 C37 1.381(10) . ?
C19 C51 1.409(11) . ?
C20 C24 1.399(10) . ?
C20 C40 1.484(10) . ?
C21 C52 1.385(10) . ?
C22 C32 1.383(10) . ?
C22 C41 1.382(10) . ?
C23 C31 1.388(10) . ?
C23 C50 1.465(10) . ?
C24 C46 1.391(10) . ?
C25 C26 1.387(10) . ?
C25 C41 1.374(10) . ?
C26 C34 1.396(10) . ?
C27 C60 1.531(17) . ?
C27 C62 1.304(17) . ?
C28 C42 1.383(10) . ?
C29 C35 1.373(10) . ?
C29 C38 1.412(11) . ?
C30 C47 1.371(11) . ?
C31 C46 1.397(10) . ?
C32 C34 1.389(10) . ?
C35 C48 1.379(11) . ?
C36 C43 1.378(10) . ?
C36 C49 1.403(10) . ?
C40 C47 1.424(10) . ?
C40 C53 1.376(12) . ?
C41 C49 1.492(10) . ?
C44 C55 1.374(11) . ?
C45 C51 1.344(11) . ?
C48 C50 1.407(11) . ?
C49 C55 1.417(11) . ?
C53 C54 1.375(12) . ?
C56 C59 1.326(12) . ?
C57 C58 1.388(13) . ?
C58 C60 1.324(16) . ?
C59 C60 1.421(16) . ?
C61 C62 1.484(18) . ?
C61 C64 1.461(18) . ?
C61 C65 1.286(19) . ?
C63 C64 1.306(16) . ?
C65 C66 1.310(19) . ?

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 Zn2 41.77(16) . . ?
O1 Zn1 N1 111.9(2) . . ?
O10 Zn1 Zn2 88.39(17) 8_665 . ?
O10 Zn1 O1 118.9(2) 8_665 . ?
O10 Zn1 O11 105.7(2) 8_665 7_565 ?
O10 Zn1 N1 112.7(2) 8_665 . ?
O11 Zn1 Zn2 85.77(16) 7_565 . ?
O11 Zn1 O1 103.0(2) 7_565 . ?
O11 Zn1 N1 102.6(2) 7_565 . ?
N1 Zn1 Zn2 153.60(17) . . ?
O1 Zn2 Zn1 38.39(13) . . ?
O1 Zn2 O6 177.1(2) . 7_565 ?
O2 Zn2 Zn1 120.16(16) . . ?
O2 Zn2 O1 93.0(2) . . ?
O2 Zn2 O5 175.9(2) . 8_665 ?
O2 Zn2 O6 87.9(2) . 7_565 ?
O2 Zn2 O8 96.2(2) . 2 ?
O5 Zn2 Zn1 63.96(15) 8_665 . ?
O5 Zn2 O1 90.86(19) 8_665 . ?
O5 Zn2 O6 88.2(2) 8_665 7_565 ?
O5 Zn2 O8 82.2(2) 8_665 2 ?
O6 Zn2 Zn1 142.75(13) 7_565 . ?
O7 Zn2 Zn1 67.16(15) 7_565 . ?
O7 Zn2 O1 89.46(19) 7_565 . ?
O7 Zn2 O2 86.0(2) 7_565 . ?
O7 Zn2 O5 95.7(2) 7_565 8_665 ?
O7 Zn2 O6 93.35(19) 7_565 7_565 ?
O7 Zn2 O8 177.8(2) 7_565 2 ?
O8 Zn2 Zn1 111.10(16) 2 . ?
O8 Zn2 O1 89.8(2) 2 . ?
O8 Zn2 O6 87.3(2) 2 7_565 ?
O3 Zn3 O6 103.3(2) . 7_565 ?
O3 Zn3 N2 101.2(3) . 1_554 ?
O6 Zn3 N2 117.2(3) 7_565 1_554 ?
O9 Zn3 O3 105.0(3) 2 . ?
O9 Zn3 O6 119.9(2) 2 7_565 ?
O9 Zn3 N2 107.6(3) 2 1_554 ?
Zn1 O1 Zn2 99.8(2) . . ?
C5 O1 Zn1 104.8(4) . . ?
C5 O1 Zn2 120.1(4) . . ?
C7 O2 Zn2 139.7(5) . . ?
C7 O3 Zn3 123.0(5) . . ?
C14 O5 Zn2 144.3(5) . 8_565 ?
Zn3 O6 Zn2 99.4(2) 7 7 ?
C9 O6 Zn2 118.8(4) . 7 ?
C9 O6 Zn3 105.7(5) . 7 ?
C33 O7 Zn2 141.4(5) . 7 ?
C6 O8 Zn2 151.5(5) . 2 ?
C6 O9 Zn3 114.6(4) . 2 ?
C14 O10 Zn1 116.2(4) . 8_565 ?
C33 O11 Zn1 119.1(4) . 7 ?
C56 N1 Zn1 122.2(5) . . ?
C57 N1 Zn1 121.9(6) . . ?
C57 N1 C56 115.8(8) . . ?
C63 N2 Zn3 123.1(8) . 1_556 ?
C66 N2 Zn3 125.1(8) . 1_556 ?
C66 N2 C63 111.8(11) . . ?
C30 C1 C7 121.6(6) . . ?
C30 C1 C54 119.3(7) . . ?
C54 C1 C7 119.1(7) . . ?
C15 C2 C5 120.4(7) . . ?
C15 C2 C28 119.3(6) . . ?
C28 C2 C5 120.3(6) . . ?
C43 C3 C6 120.4(6) . . ?
C43 C3 C44 119.8(7) . . ?
C44 C3 C6 119.8(7) . . ?
C13 C4 C46 121.6(6) . . ?
C52 C4 C13 116.8(6) . . ?
C52 C4 C46 121.5(6) . . ?
O1 C5 C2 117.6(6) . . ?
O4 C5 O1 121.1(6) . . ?
O4 C5 C2 120.9(6) . . ?
O8 C6 O9 123.0(6) . . ?
O8 C6 C3 117.4(6) . . ?
O9 C6 C3 119.6(6) . . ?
O2 C7 C1 114.9(7) . . ?
O3 C7 O2 125.9(6) . . ?
O3 C7 C1 119.2(6) . . ?
C23 C8 C20 120.9(6) . . ?
O6 C9 C17 118.7(6) . . ?
O12 C9 O6 121.4(6) . . ?
O12 C9 C17 119.8(6) . . ?
C15 C10 C11 120.3(6) . . ?
C10 C11 C32 120.9(6) . . ?
C42 C11 C10 117.7(6) . . ?
C42 C11 C32 121.4(7) . . ?
C38 C12 C50 122.2(7) . . ?
C39 C13 C4 121.5(7) . . ?
O5 C14 C29 117.3(6) . . ?
O10 C14 O5 125.2(6) . . ?
O10 C14 C29 117.5(6) . . ?
C2 C15 C10 121.6(7) . . ?
C18 C16 C37 122.6(7) . . ?
C21 C17 C9 120.9(6) . . ?
C39 C17 C9 120.9(6) . . ?
C39 C17 C21 118.2(6) . . ?
C16 C18 C26 123.4(7) . . ?
C16 C18 C45 115.8(6) . . ?
C45 C18 C26 120.8(7) . . ?
C37 C19 C33 120.2(7) . . ?
C37 C19 C51 117.9(7) . . ?
C51 C19 C33 121.9(6) . . ?
C8 C20 C40 121.3(6) . . ?
C24 C20 C8 119.1(6) . . ?
C24 C20 C40 119.6(6) . . ?
C52 C21 C17 120.4(7) . . ?
C41 C22 C32 121.5(6) . . ?
C8 C23 C31 118.4(6) . . ?
C8 C23 C50 119.7(6) . . ?
C31 C23 C50 122.0(6) . . ?
C46 C24 C20 120.7(6) . . ?
C41 C25 C26 121.7(6) . . ?
C25 C26 C18 121.1(6) . . ?
C25 C26 C34 118.1(6) . . ?
C34 C26 C18 120.7(6) . . ?
C62 C27 C60 124.8(13) . . ?
C42 C28 C2 119.2(6) . . ?
C35 C29 C14 120.9(7) . . ?
C35 C29 C38 118.8(6) . . ?
C38 C29 C14 120.3(6) . . ?
C47 C30 C1 120.7(7) . . ?
C23 C31 C46 122.4(6) . . ?
C22 C32 C11 120.7(6) . . ?
C22 C32 C34 118.7(6) . . ?
C34 C32 C11 120.7(6) . . ?
O7 C33 C19 114.9(6) . . ?
O11 C33 O7 125.7(6) . . ?
O11 C33 C19 119.4(6) . . ?
C32 C34 C26 121.0(6) . . ?
C29 C35 C48 120.2(8) . . ?
C43 C36 C49 119.0(7) . . ?
C16 C37 C19 120.3(7) . . ?
C12 C38 C29 120.4(6) . . ?
C13 C39 C17 121.1(7) . . ?
C47 C40 C20 120.0(7) . . ?
C53 C40 C20 122.5(7) . . ?
C53 C40 C47 117.5(7) . . ?
C22 C41 C49 121.5(6) . . ?
C25 C41 C22 118.8(6) . . ?
C25 C41 C49 119.6(6) . . ?
C11 C42 C28 121.9(7) . . ?
C3 C43 C36 122.0(6) . . ?
C55 C44 C3 120.1(7) . . ?
C51 C45 C18 123.2(8) . . ?
C24 C46 C4 120.2(6) . . ?
C24 C46 C31 118.6(6) . . ?
C31 C46 C4 121.2(6) . . ?
C30 C47 C40 120.5(7) . . ?
C35 C48 C50 122.0(7) . . ?
C36 C49 C41 120.4(7) . . ?
C36 C49 C55 119.0(7) . . ?
C55 C49 C41 120.6(6) . . ?
C12 C50 C23 121.0(7) . . ?
C12 C50 C48 116.2(6) . . ?
C48 C50 C23 122.8(6) . . ?
C45 C51 C19 120.1(7) . . ?
C21 C52 C4 122.0(7) . . ?
C54 C53 C40 121.6(8) . . ?
C53 C54 C1 120.3(8) . . ?
C44 C55 C49 120.0(7) . . ?
C59 C56 N1 125.6(8) . . ?
N1 C57 C58 122.4(8) . . ?
C60 C58 C57 120.6(10) . . ?
C56 C59 C60 117.3(9) . . ?
C58 C60 C27 125.4(11) . . ?
C58 C60 C59 118.3(10) . . ?
C59 C60 C27 116.3(11) . . ?
C64 C61 C62 127.6(12) . . ?
C65 C61 C62 118.5(13) . . ?
C65 C61 C64 113.7(13) . . ?
C27 C62 C61 120.6(13) . . ?
C64 C63 N2 123.8(12) . . ?
C63 C64 C61 121.1(12) . . ?
C61 C65 C66 121.7(14) . . ?
C65 C66 N2 127.9(14) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.081 -0.274 -0.299 8147.5 2329.1 ?
2 0.000 0.000 0.500 20.1 0.0 ?
3 0.000 0.500 0.500 20.1 0.0 ?
4 0.250 0.518 0.500 23.8 1.0 ?
5 0.250 0.982 0.500 23.8 1.4 ?
6 0.500 0.000 0.500 20.1 0.0 ?
7 0.500 0.500 0.500 20.1 0.0 ?
8 0.750 0.018 0.500 23.8 0.8 ?
9 0.750 0.482 0.500 23.8 1.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.522
_oxdiff_exptl_absorpt_empirical_full_min 0.527
