# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

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

data_1_HCHO_JNU_101
_database_code_depnum_ccdc_archive 'CCDC 2081107'
loop_
_audit_author_name
_audit_author_address
'yubai wei'
;Jinan university
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H50 N30 O15 Zn6'
_chemical_formula_weight         1871.56

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

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

_cell_length_a                   20.5713(10)
_cell_length_b                   15.3320(4)
_cell_length_c                   21.6572(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.891(4)
_cell_angle_gamma                90
_cell_volume                     6781.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.01(12)
_cell_measurement_reflns_used    7172
_cell_measurement_theta_min      3.4930
_cell_measurement_theta_max      45.1110

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.917
_exptl_crystal_F_000             1888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.571
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87510
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.01(12)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            36706
_diffrn_reflns_av_unetI/netI     0.0762
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.541
_diffrn_reflns_theta_max         63.509
_diffrn_reflns_theta_full        63.509
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.956
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.956
_reflns_number_total             10627
_reflns_number_gt                3861
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)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         10627
_refine_ls_number_parameters     549
_refine_ls_number_restraints     844
_refine_ls_R_factor_all          0.1781
_refine_ls_R_factor_gt           0.1114
_refine_ls_wR_factor_ref         0.3512
_refine_ls_wR_factor_gt          0.2984
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001

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
Zn01 Zn 0.45483(7) -0.13256(6) 0.68115(5) 0.1407(6) Uani 1 1 d . . . . .
Zn02 Zn 0.32854(7) 0.01231(7) 0.44945(6) 0.1395(6) Uani 1 1 d . . . . .
Zn03 Zn 0.27841(8) 0.18278(8) 0.49996(6) 0.1679(7) Uani 1 1 d . . . . .
O004 O 0.500000 -0.0685(4) 0.750000 0.138(3) Uani 1 2 d S T P . .
N005 N 0.3878(4) -0.0611(4) 0.6317(4) 0.133(2) Uani 1 1 d . . . . .
N006 N 0.3915(4) 0.0983(4) 0.4197(3) 0.117(2) Uani 1 1 d . . . . .
O007 O 0.4297(3) 0.7495(4) 0.7004(3) 0.151(2) Uani 1 1 d . U . . .
N008 N 0.3489(4) 0.0022(4) 0.5412(4) 0.127(2) Uani 1 1 d . . . . .
N009 N 0.4765(5) 0.1490(5) 0.3764(3) 0.139(3) Uani 1 1 d . . . . .
O00A O 0.3141(5) 0.0817(5) 0.8800(4) 0.230(4) Uani 1 1 d D U . . .
O00B O 0.3629(4) 0.8057(4) 0.7631(3) 0.166(2) Uani 1 1 d . U . . .
C00C C 0.3499(5) 0.0085(5) 0.6465(6) 0.133(3) Uani 1 1 d . . . . .
N00D N 0.3381(4) 0.0016(5) 0.7519(5) 0.154(3) Uani 1 1 d . . . . .
H00A H 0.323242 0.024588 0.783622 0.185 Uiso 1 1 calc R U . . .
H00B H 0.359095 -0.047015 0.755802 0.185 Uiso 1 1 calc R U . . .
C00F C 0.3839(5) -0.0621(5) 0.5713(5) 0.152(4) Uani 1 1 d D . . . .
H00F H 0.404295 -0.104989 0.550159 0.182 Uiso 1 1 calc R U . . .
N00G N 0.2928(4) 0.1244(5) 0.5843(4) 0.151(3) Uani 1 1 d . . . . .
O00H O 0.2502(4) 0.0913(5) 0.4431(3) 0.180(3) Uani 1 1 d . . . . .
N00J N 0.3599(3) 0.2307(4) 0.4715(3) 0.153(3) Uani 1 1 d G . . . .
C00E C 0.3957(3) 0.1800(3) 0.4345(3) 0.146(4) Uani 1 1 d DG . . . .
C00O C 0.4498(4) 0.2152(4) 0.4107(3) 0.158(4) Uani 1 1 d DG . . . .
C00X C 0.4680(4) 0.3011(4) 0.4239(3) 0.188(5) Uani 1 1 d G . . . .
N00I N 0.4322(4) 0.3519(3) 0.4609(3) 0.186(4) Uani 1 1 d G . . . .
C00Q C 0.3781(4) 0.3167(4) 0.4847(3) 0.212(6) Uani 1 1 d G . . . .
C00K C 0.4364(5) 0.0821(6) 0.3846(4) 0.135(3) Uani 1 1 d D . . . .
H00K H 0.440756 0.027856 0.366354 0.162 Uiso 1 1 calc R U . . .
C00L C 0.3293(5) 0.0472(6) 0.5910(5) 0.146(3) Uani 1 1 d D . . . .
O00M O 0.2088(8) 0.2728(8) 0.5008(8) 0.331(9) Uani 0.5 1 d D U P A -1
N00N N 0.2955(5) 0.1157(6) 0.6963(4) 0.168(3) Uani 1 1 d . . . . .
C00P C 0.3290(7) 0.0391(8) 0.6997(6) 0.166(4) Uani 1 1 d . . . . .
C00R C 0.2829(6) 0.1561(6) 0.6393(7) 0.165(4) Uani 1 1 d . . . . .
N00T N 0.2524(5) 0.2353(6) 0.6411(4) 0.197(4) Uani 1 1 d . . . . .
H00T H 0.239439 0.258829 0.605699 0.236 Uiso 1 1 calc R U . . .
N00U N 0.5179(5) 0.3378(6) 0.4013(5) 0.199(4) Uani 1 1 d . . . . .
H00C H 0.540468 0.308391 0.377565 0.238 Uiso 1 1 calc R U . . .
H00D H 0.527993 0.391078 0.410284 0.238 Uiso 1 1 calc R U . . .
C00W C 0.3902(6) 0.7418(7) 0.7419(5) 0.155(3) Uani 1 1 d . U . . .
C012 C 0.2395(7) 0.2839(8) 0.6953(6) 0.190(5) Uani 1 1 d . . . . .
H01A H 0.203868 0.324241 0.683190 0.228 Uiso 1 1 calc R U . . .
H01B H 0.224617 0.243527 0.725147 0.228 Uiso 1 1 calc DR U . . .
N013 N 0.3478(7) 0.3636(6) 0.5187(6) 0.254(6) Uani 1 1 d . . . . .
H01C H 0.360548 0.416195 0.526826 0.305 Uiso 1 1 calc R U . . .
H01D H 0.314217 0.343257 0.534015 0.305 Uiso 1 1 calc R U . . .
N016 N 0.2938(7) 0.3324(8) 0.7257(6) 0.209(4) Uani 1 1 d . U . . .
H016 H 0.312748 0.369710 0.704205 0.251 Uiso 1 1 calc R U . . .
C017 C 0.3343(3) 0.5497(4) 0.8296(3) 0.194(4) Uani 1 1 d DG U . . .
H017 H 0.311909 0.538298 0.863555 0.233 Uiso 1 1 calc R U . . .
C00Y C 0.3594(3) 0.4812(3) 0.7977(3) 0.213(4) Uani 1 1 d DG U . . .
C01A C 0.3929(3) 0.4981(4) 0.7470(3) 0.242(5) Uani 1 1 d DG U . . .
C01D C 0.4013(4) 0.5836(4) 0.7281(3) 0.216(4) Uani 1 1 d DG U . . .
H01E H 0.423695 0.595003 0.694145 0.260 Uiso 1 1 calc R U . . .
C00S C 0.3762(4) 0.6521(3) 0.7600(3) 0.172(3) Uani 1 1 d G U . . .
C00Z C 0.3427(4) 0.6352(3) 0.8107(3) 0.181(3) Uani 1 1 d G U . . .
H00Z H 0.325911 0.681001 0.832056 0.218 Uiso 1 1 calc R U . . .
C019 C 0.3555(4) 0.1349(7) 0.9015(3) 0.242(5) Uani 1 1 d D U . . .
O01C O 0.4060(7) 0.1150(6) 0.9435(4) 0.328(7) Uani 1 1 d D U . . .
C8 C 0.3710(5) 0.2912(5) 0.9078(3) 0.262(5) Uani 1 1 d G U . . .
H8 H 0.389179 0.280770 0.948533 0.315 Uiso 1 1 calc R U . . .
C011 C 0.3393(5) 0.2244(4) 0.8727(4) 0.227(4) Uani 1 1 d DG U . . .
C015 C 0.3121(4) 0.2401(4) 0.8118(4) 0.202(4) Uani 1 1 d G U . . .
H015 H 0.290931 0.195359 0.788385 0.243 Uiso 1 1 calc DR U . . .
C018 C 0.3166(4) 0.3225(4) 0.7860(3) 0.185(3) Uani 1 1 d DG U . . .
C00V C 0.3483(4) 0.3893(3) 0.8211(3) 0.209(4) Uani 1 1 d G U . . .
C01E C 0.3755(5) 0.3737(4) 0.8820(3) 0.246(5) Uani 1 1 d DG U . . .
H01F H 0.396696 0.418397 0.905429 0.295 Uiso 1 1 calc R U . . .
N8 N 0.4168(6) 0.4320(7) 0.7167(5) 0.376(9) Uani 1 1 d D U . . .
H8A H 0.411419 0.379286 0.728611 0.451 Uiso 1 1 calc R U . . .
H8B H 0.437537 0.442131 0.685277 0.451 Uiso 1 1 calc R U . . .
C11 C 0.1478(6) 0.3959(8) 0.4739(6) 0.418(9) Uani 0.5 1 d DG U P A -1
C93 C 0.1314(6) 0.4354(8) 0.4164(6) 0.439(9) Uani 0.5 1 d DG U P A -1
H93 H 0.153134 0.419726 0.382825 0.527 Uiso 0.5 1 calc R U P A -1
C34 C 0.0825(6) 0.4984(8) 0.4090(5) 0.448(9) Uani 0.5 1 d DG U P A -1
C18 C 0.0499(6) 0.5219(9) 0.4592(6) 0.443(9) Uani 0.5 1 d DG U P A -1
CA C 0.0663(7) 0.4823(11) 0.5167(6) 0.436(9) Uani 0.5 1 d DG U P A -1
HA H 0.044584 0.498045 0.550314 0.523 Uiso 0.5 1 calc R U P A -1
C C 0.1153(7) 0.4194(10) 0.5241(6) 0.430(9) Uani 0.5 1 d G U P A -1
H H 0.126246 0.392940 0.562584 0.517 Uiso 0.5 1 calc R U P A -1
C75 C 0.2059(5) 0.3377(6) 0.4680(4) 0.381(9) Uani 0.5 1 d D U P A -1
O1 O -0.2209(6) 0.7194(7) 0.4879(6) 0.253(7) Uani 0.5 1 d D U P A -1
C1 C -0.1138(5) 0.6872(5) 0.4748(3) 0.409(9) Uani 0.5 1 d DG U P A -1
C2 C -0.1292(5) 0.6076(6) 0.4460(4) 0.421(10) Uani 0.5 1 d DG U P A -1
H2 H -0.172576 0.594132 0.431987 0.505 Uiso 0.5 1 calc R U P A -1
C3 C -0.0799(6) 0.5481(6) 0.4383(5) 0.421(9) Uani 0.5 1 d DG U P A -1
C4 C -0.0151(5) 0.5682(7) 0.4593(6) 0.439(9) Uani 0.5 1 d DG U P A -1
C5 C 0.0003(5) 0.6478(7) 0.4881(6) 0.436(10) Uani 0.5 1 d DG U P A -1
H5 H 0.043642 0.661307 0.502107 0.523 Uiso 0.5 1 calc R U P A -1
C6 C -0.0490(5) 0.7073(6) 0.4958(5) 0.439(10) Uani 0.5 1 d DG U P A -1
H6 H -0.038721 0.760621 0.515081 0.527 Uiso 0.5 1 calc R U P A -1
C7 C -0.1676(6) 0.7521(6) 0.4833(3) 0.416(10) Uani 0.5 1 d D U P A -1
O19 O -0.1503(7) 0.8283(6) 0.4844(7) 0.470(14) Uani 0.5 1 d D U P A -1
N55 N 0.0665(10) 0.5373(11) 0.3518(6) 0.500(16) Uani 0.5 1 d D U P A -1
H55A H 0.036242 0.576287 0.346964 0.600 Uiso 0.5 1 calc R U P A -1
H55B H 0.086750 0.522526 0.320884 0.600 Uiso 0.5 1 calc R U P A -1
O17 O 0.2421(7) 0.3636(12) 0.4311(7) 0.415(13) Uani 0.5 1 d D U P A -1
N109 N -0.0948(11) 0.4689(7) 0.4097(6) 0.442(15) Uani 0.5 1 d D U P A -1
H10A H -0.064142 0.432300 0.405030 0.531 Uiso 0.5 1 calc R U P A -1
H10B H -0.134841 0.456179 0.396668 0.531 Uiso 0.5 1 calc R U P A -1


_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
Zn01 O004 1.928(4) . ?
Zn01 O007 1.939(6) 1_545 ?
Zn01 N005 1.973(8) . ?
Zn01 N009 2.008(9) 3_656 ?
Zn02 N008 1.986(8) . ?
Zn02 N006 2.007(7) . ?
Zn02 O00H 2.007(7) . ?
Zn02 O00A 2.079(8) 4 ?
Zn02 C019 2.572(11) 4 ?
Zn02 Zn03 3.0597(16) . ?
Zn03 O00H 1.910(7) . ?
Zn03 O00M 1.991(12) . ?
Zn03 N00J 1.994(7) . ?
Zn03 N00G 2.024(8) . ?
N005 C00F 1.300(10) . ?
N005 C00C 1.382(10) . ?
N006 C00K 1.289(9) . ?
N006 C00E 1.294(7) . ?
O007 C00W 1.289(12) . ?
N008 C00F 1.344(10) . ?
N008 C00L 1.380(10) . ?
N009 C00K 1.341(11) . ?
N009 C00O 1.409(8) . ?
O00A C019 1.228(11) . ?
O00B C00W 1.245(11) . ?
C00C C00L 1.362(13) . ?
C00C C00P 1.359(13) . ?
N00D C00P 1.263(11) . ?
N00G C00R 1.324(13) . ?
N00G C00L 1.400(11) . ?
N00J C00E 1.3900 . ?
N00J C00Q 1.3900 . ?
C00E C00O 1.3900 . ?
C00O C00X 1.3900 . ?
C00X N00U 1.315(11) . ?
C00X N00I 1.3900 . ?
N00I C00Q 1.3900 . ?
C00Q N013 1.248(9) . ?
O00M C75 1.2200(10) . ?
N00N C00P 1.361(12) . ?
N00N C00R 1.379(13) . ?
C00R N00T 1.369(11) . ?
N00T C012 1.443(13) . ?
C00W C00S 1.467(11) . ?
C012 N016 1.435(14) . ?
N016 C018 1.342(12) . ?
C017 C00Y 1.3900 . ?
C017 C00Z 1.3900 . ?
C00Y C01A 1.3900 . ?
C00Y C00V 1.522(6) . ?
C01A N8 1.332(11) . ?
C01A C01D 1.3900 . ?
C01D C00S 1.3900 . ?
C00S C00Z 1.3900 . ?
C019 O01C 1.331(11) . ?
C019 C011 1.528(11) . ?
C8 C011 1.3900 . ?
C8 C01E 1.3900 . ?
C011 C015 1.3900 . ?
C015 C018 1.3900 . ?
C018 C00V 1.3900 . ?
C00V C01E 1.3900 . ?
C11 C93 1.3900 . ?
C11 C 1.3900 . ?
C11 C75 1.5101(10) . ?
C93 C34 1.3900 . ?
C34 N55 1.3800(10) . ?
C34 C18 1.3900 . ?
C18 CA 1.3900 . ?
C18 C4 1.515(5) . ?
CA C 1.3900 . ?
C75 O17 1.2201(10) . ?
O1 C7 1.2201(10) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.515(5) . ?
C2 C3 1.3900 . ?
C3 N109 1.3801(10) . ?
C3 C4 1.3900 . ?
C4 C5 1.3900 . ?
C5 C6 1.3900 . ?
C7 O19 1.2203(10) . ?

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
O004 Zn01 O007 115.1(3) . 1_545 ?
O004 Zn01 N005 112.2(3) . . ?
O007 Zn01 N005 116.6(3) 1_545 . ?
O004 Zn01 N009 103.5(3) . 3_656 ?
O007 Zn01 N009 104.0(3) 1_545 3_656 ?
N005 Zn01 N009 103.3(3) . 3_656 ?
N008 Zn02 N006 107.8(3) . . ?
N008 Zn02 O00H 100.7(3) . . ?
N006 Zn02 O00H 97.2(3) . . ?
N008 Zn02 O00A 131.6(3) . 4 ?
N006 Zn02 O00A 105.4(3) . 4 ?
O00H Zn02 O00A 109.0(4) . 4 ?
N008 Zn02 C019 107.8(3) . 4 ?
N006 Zn02 C019 105.6(2) . 4 ?
O00H Zn02 C019 135.4(3) . 4 ?
O00A Zn02 C019 28.2(3) 4 4 ?
N008 Zn02 Zn03 75.4(2) . . ?
N006 Zn02 Zn03 79.2(2) . . ?
O00H Zn02 Zn03 37.5(2) . . ?
O00A Zn02 Zn03 145.7(3) 4 . ?
C019 Zn02 Zn03 172.7(2) 4 . ?
O00H Zn03 O00M 110.6(6) . . ?
O00H Zn03 N00J 105.9(3) . . ?
O00M Zn03 N00J 112.3(5) . . ?
O00H Zn03 N00G 104.9(3) . . ?
O00M Zn03 N00G 109.0(5) . . ?
N00J Zn03 N00G 113.9(3) . . ?
O00H Zn03 Zn02 39.8(2) . . ?
O00M Zn03 Zn02 150.4(6) . . ?
N00J Zn03 Zn02 82.69(18) . . ?
N00G Zn03 Zn02 85.8(2) . . ?
Zn01 O004 Zn01 118.8(3) . 2_656 ?
C00F N005 C00C 105.9(8) . . ?
C00F N005 Zn01 119.6(6) . . ?
C00C N005 Zn01 132.8(7) . . ?
C00K N006 C00E 107.5(7) . . ?
C00K N006 Zn02 126.8(6) . . ?
C00E N006 Zn02 125.7(6) . . ?
C00W O007 Zn01 116.3(7) . 1_565 ?
C00F N008 C00L 100.1(8) . . ?
C00F N008 Zn02 125.4(7) . . ?
C00L N008 Zn02 134.1(7) . . ?
C00K N009 C00O 101.3(8) . . ?
C00K N009 Zn01 118.5(6) . 3_656 ?
C00O N009 Zn01 140.0(7) . 3_656 ?
C019 O00A Zn02 98.8(8) . 4_556 ?
C00L C00C C00P 120.1(9) . . ?
C00L C00C N005 104.8(9) . . ?
C00P C00C N005 135.0(10) . . ?
N005 C00F N008 116.5(8) . . ?
C00R N00G C00L 110.9(9) . . ?
C00R N00G Zn03 128.9(7) . . ?
C00L N00G Zn03 119.0(7) . . ?
Zn03 O00H Zn02 102.7(3) . . ?
C00E N00J C00Q 120.0 . . ?
C00E N00J Zn03 119.7(4) . . ?
C00Q N00J Zn03 120.2(4) . . ?
N006 C00E N00J 131.3(6) . . ?
N006 C00E C00O 108.5(6) . . ?
N00J C00E C00O 120.0 . . ?
C00X C00O C00E 120.0 . . ?
C00X C00O N009 132.7(6) . . ?
C00E C00O N009 107.3(6) . . ?
N00U C00X C00O 122.2(6) . . ?
N00U C00X N00I 117.8(6) . . ?
C00O C00X N00I 120.0 . . ?
C00Q N00I C00X 120.0 . . ?
N013 C00Q N00I 118.3(8) . . ?
N013 C00Q N00J 121.7(8) . . ?
N00I C00Q N00J 120.0 . . ?
N006 C00K N009 115.3(8) . . ?
C00C C00L N008 112.5(8) . . ?
C00C C00L N00G 124.4(9) . . ?
N008 C00L N00G 123.0(9) . . ?
C75 O00M Zn03 123.0(8) . . ?
C00P N00N C00R 118.4(9) . . ?
N00D C00P N00N 117.4(11) . . ?
N00D C00P C00C 125.0(11) . . ?
N00N C00P C00C 117.6(10) . . ?
N00G C00R N00T 118.2(12) . . ?
N00G C00R N00N 127.4(8) . . ?
N00T C00R N00N 114.2(10) . . ?
C00R N00T C012 127.7(10) . . ?
O00B C00W O007 122.4(10) . . ?
O00B C00W C00S 121.8(10) . . ?
O007 C00W C00S 115.7(9) . . ?
N016 C012 N00T 115.5(12) . . ?
C018 N016 C012 123.4(12) . . ?
C00Y C017 C00Z 120.0 . . ?
C01A C00Y C017 120.0 . . ?
C01A C00Y C00V 123.0(5) . . ?
C017 C00Y C00V 117.0(5) . . ?
N8 C01A C00Y 119.6(6) . . ?
N8 C01A C01D 120.4(6) . . ?
C00Y C01A C01D 120.0 . . ?
C00S C01D C01A 120.0 . . ?
C01D C00S C00Z 120.0 . . ?
C01D C00S C00W 118.6(7) . . ?
C00Z C00S C00W 121.2(7) . . ?
C00S C00Z C017 120.0 . . ?
O00A C019 O01C 123.7(11) . . ?
O00A C019 C011 109.5(8) . . ?
O01C C019 C011 126.7(10) . . ?
O00A C019 Zn02 53.0(6) . 4_556 ?
O01C C019 Zn02 73.3(7) . 4_556 ?
C011 C019 Zn02 155.0(6) . 4_556 ?
C011 C8 C01E 120.0 . . ?
C8 C011 C015 120.0 . . ?
C8 C011 C019 112.0(6) . . ?
C015 C011 C019 125.8(6) . . ?
C018 C015 C011 120.0 . . ?
N016 C018 C00V 122.3(8) . . ?
N016 C018 C015 117.5(7) . . ?
C00V C018 C015 120.0 . . ?
C018 C00V C01E 120.0 . . ?
C018 C00V C00Y 125.4(3) . . ?
C01E C00V C00Y 114.6(3) . . ?
C00V C01E C8 120.0 . . ?
C93 C11 C 120.0 . . ?
C93 C11 C75 106.9(7) . . ?
C C11 C75 132.9(7) . . ?
C11 C93 C34 120.0 . . ?
N55 C34 C18 120.4(7) . . ?
N55 C34 C93 119.6(7) . . ?
C18 C34 C93 120.0 . . ?
C34 C18 CA 120.0 . . ?
C34 C18 C4 129.0(3) . . ?
CA C18 C4 108.9(4) . . ?
C CA C18 120.0 . . ?
CA C C11 120.0 . . ?
O00M C75 O17 130.93(19) . . ?
O00M C75 C11 114.55(13) . . ?
O17 C75 C11 114.52(13) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 C7 120.02(8) . . ?
C6 C1 C7 119.98(8) . . ?
C1 C2 C3 120.0 . . ?
N109 C3 C4 119.7(8) . . ?
N109 C3 C2 120.3(8) . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C18 135.0(5) . . ?
C5 C4 C18 105.0(5) . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C1 120.0 . . ?
O1 C7 O19 130.90(19) . . ?
O1 C7 C1 114.58(13) . . ?
O19 C7 C1 114.52(13) . . ?

_refine_diff_density_max         0.534
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.103


####################################################################### 
# 
# 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_10_HCHO_JNU_101
_database_code_depnum_ccdc_archive 'CCDC 2081103'
loop_
_audit_author_name
_audit_author_address
'yubai wei'
;Jinan university
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H50 N30 O15 Zn6'
_chemical_formula_weight         1895.58

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

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

_cell_length_a                   20.7927(5)
_cell_length_b                   15.2180(2)
_cell_length_c                   21.7299(5)
_cell_angle_alpha                90
_cell_angle_beta                 93.520(2)
_cell_angle_gamma                90
_cell_volume                     6862.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(14)
_cell_measurement_reflns_used    8062
_cell_measurement_theta_min      3.5170
_cell_measurement_theta_max      70.5600

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.917
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.558
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85938
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(14)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            38708
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.548
_diffrn_reflns_theta_max         70.964
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             12665
_reflns_number_gt                6102
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)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         12665
_refine_ls_number_parameters     570
_refine_ls_number_restraints     327
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_gt           0.1002
_refine_ls_wR_factor_ref         0.3142
_refine_ls_wR_factor_gt          0.2740
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.54306(5) 0.12407(4) 0.31617(4) 0.1024(3) Uani 1 1 d . . . . .
Zn2 Zn 0.67483(4) 0.99406(5) 0.54422(4) 0.1008(3) Uani 1 1 d . . . . .
Zn3 Zn 0.72475(5) 0.82065(6) 0.49495(5) 0.1202(4) Uani 1 1 d . . . . .
O1 O 0.500000 0.0596(3) 0.250000 0.1009(17) Uani 1 2 d S T P . .
O2 O 0.6381(3) 0.1809(2) 0.2333(2) 0.1190(15) Uani 1 1 d . . . . .
N006 N 0.6142(3) 0.9081(3) 0.5782(2) 0.0930(14) Uani 1 1 d . . . . .
O3 O 0.5682(3) 0.2422(3) 0.2933(3) 0.1196(15) Uani 1 1 d . . . . .
N008 N 0.6108(3) 1.0589(3) 0.3633(3) 0.0995(15) Uani 1 1 d . . . . .
N009 N 0.6514(3) 0.9978(3) 0.4534(3) 0.0987(15) Uani 1 1 d . . . . .
N00A N 0.5252(3) 0.8589(3) 0.6238(2) 0.0991(15) Uani 1 1 d . . . . .
O4 O 0.7517(2) 0.9199(4) 0.5472(3) 0.1371(18) Uani 1 1 d . . . . .
N00C N 0.6555(4) 0.9859(3) 0.2405(3) 0.131(2) Uani 1 1 d . . . . .
H00A H 0.667375 0.959341 0.208119 0.157 Uiso 1 1 calc R U . . .
H00B H 0.634157 1.034245 0.236839 0.157 Uiso 1 1 calc R U . . .
N00D N 0.7060(3) 0.8730(3) 0.4096(3) 0.1074(16) Uani 1 1 d . . . . .
C1 C 0.6050(4) 0.8225(4) 0.5643(3) 0.104(2) Uani 1 1 d . . . . .
N00F N 0.7037(3) 0.8759(3) 0.2982(3) 0.121(2) Uani 1 1 d . . . . .
N00G N 0.6447(3) 0.7725(3) 0.5272(3) 0.1167(18) Uani 1 1 d . . . . .
O5 O 0.7923(13) 0.736(2) 0.4777(11) 0.241(10) Uani 0.5 1 d D U P A -1
C2 C 0.5654(4) 0.9256(4) 0.6134(3) 0.1006(19) Uani 1 1 d . . . . .
H2 H 0.559455 0.981256 0.629852 0.121 Uiso 1 1 calc R U . . .
C3 C 0.6143(3) 1.0604(4) 0.4226(4) 0.108(2) Uani 1 1 d . . . . .
H3 H 0.592442 1.102718 0.444013 0.129 Uiso 1 1 calc R U . . .
C4 C 0.5528(4) 0.7903(3) 0.5912(3) 0.0997(19) Uani 1 1 d . . . . .
C5 C 0.6501(3) 0.9873(3) 0.3505(3) 0.0986(19) Uani 1 1 d . . . . .
N00M N 0.7502(4) 0.7623(4) 0.3533(3) 0.154(3) Uani 1 1 d . . . . .
H00M H 0.761513 0.738245 0.388064 0.184 Uiso 1 1 calc R U . . .
O6 O 0.6905(4) 0.9153(4) 0.1194(4) 0.206(4) Uani 1 1 d D . . . .
C6 C 0.6113(4) 0.2467(4) 0.2539(4) 0.113(2) Uani 1 1 d . . . . .
C7 C 0.6717(3) 0.9498(4) 0.4055(3) 0.0971(18) Uani 1 1 d . . . . .
N00R N 0.5695(5) 0.6560(4) 0.5438(4) 0.157(3) Uani 1 1 d . . . . .
C8 C 0.6699(4) 0.9525(4) 0.2956(4) 0.111(2) Uani 1 1 d . . . . .
C9 C 0.7180(4) 0.8410(5) 0.3539(4) 0.120(2) Uani 1 1 d . . . . .
N00U N 0.4843(5) 0.6646(5) 0.6046(5) 0.193(4) Uani 1 1 d . . . . .
H00C H 0.474558 0.610963 0.595658 0.232 Uiso 1 1 calc R U . . .
H00D H 0.461247 0.693917 0.628969 0.232 Uiso 1 1 calc R U . . .
C10 C 0.6221(6) 0.6894(5) 0.5204(5) 0.154(4) Uani 1 1 d . . . . .
C11 C 0.5346(5) 0.7018(5) 0.5810(4) 0.135(3) Uani 1 1 d . . . . .
C12 C 0.6649(3) 0.3492(2) 0.1833(3) 0.155(4) Uani 1 1 d G . . . .
H12 H 0.678734 0.301005 0.161362 0.186 Uiso 1 1 calc R U . . .
C13 C 0.6794(4) 0.4338(3) 0.1644(3) 0.159(4) Uani 1 1 d G . . . .
H13 H 0.702906 0.442192 0.129780 0.191 Uiso 1 1 calc R U . . .
C14 C 0.6588(4) 0.5059(2) 0.1971(3) 0.163(4) Uani 1 1 d G . . . .
C15 C 0.6237(4) 0.4934(2) 0.2488(3) 0.181(5) Uani 1 1 d G . . . .
C16 C 0.6092(4) 0.4088(3) 0.2678(3) 0.179(4) Uani 1 1 d G . . . .
H16 H 0.585676 0.400438 0.302349 0.215 Uiso 1 1 calc R U . . .
C17 C 0.6298(3) 0.3367(2) 0.2350(3) 0.122(2) Uani 1 1 d G . . . .
N00Z N 0.6545(6) 0.6373(5) 0.4838(5) 0.230(6) Uani 1 1 d . . . . .
H00E H 0.641185 0.584606 0.476197 0.277 Uiso 1 1 calc R U . . .
H00F H 0.688608 0.656306 0.467747 0.277 Uiso 1 1 calc R U . . .
C18 C 0.6765(4) 0.8557(6) 0.0903(5) 0.171(4) Uani 1 1 d D . . . .
N014 N 0.7038(7) 0.6652(6) 0.2737(5) 0.186(4) Uani 1 1 d . . . . .
C19 C 0.7658(7) 0.7179(7) 0.2982(5) 0.170(4) Uani 1 1 d . . . . .
H19A H 0.801557 0.677953 0.306885 0.204 Uiso 1 1 calc R U . . .
H19B H 0.778040 0.760065 0.267568 0.204 Uiso 1 1 calc R U . . .
C20 C 0.6760(5) 0.7630(3) 0.1184(3) 0.173(5) Uani 1 1 d DG . . . .
C21 C 0.6906(4) 0.7517(3) 0.1812(3) 0.172(4) Uani 1 1 d G . . . .
H21 H 0.705138 0.799053 0.205271 0.206 Uiso 1 1 calc R U . . .
C22 C 0.6836(4) 0.6696(4) 0.2080(3) 0.176(5) Uani 1 1 d G . . . .
C23 C 0.6619(6) 0.5988(3) 0.1720(4) 0.204(6) Uani 1 1 d G . . . .
C24 C 0.6473(7) 0.6101(4) 0.1092(4) 0.376(18) Uani 1 1 d G . . . .
H24 H 0.632742 0.562729 0.085159 0.451 Uiso 1 1 calc R U . . .
C25 C 0.6543(7) 0.6922(5) 0.0824(3) 0.369(18) Uani 1 1 d G . . . .
H25 H 0.644551 0.699750 0.040429 0.442 Uiso 1 1 calc R U . . .
O7 O 0.6612(10) 0.8617(6) 0.0365(5) 0.441(16) Uani 1 1 d D . . . .
C26 C 0.6692(12) 0.6170(10) 0.3131(7) 0.295(12) Uani 1 1 d . . . . .
H26A H 0.699574 0.580056 0.336796 0.354 Uiso 1 1 calc R U . . .
H26B H 0.651568 0.657901 0.341835 0.354 Uiso 1 1 calc R U . . .
N7 N 0.6201(10) 0.5646(6) 0.2916(7) 0.290(8) Uani 1 1 d . . . . .
H7 H 0.582907 0.575156 0.305121 0.348 Uiso 1 1 calc R U . . .
O8 O 0.8230(14) 0.749(2) 0.5761(11) 0.304(13) Uani 0.5 1 d D U P A -1
C27 C 0.8273(10) 0.7210(12) 0.5227(11) 0.262(9) Uani 0.5 1 d D U P A -1
C28 C 0.8728(7) 0.5900(12) 0.4750(10) 0.276(8) Uani 0.5 1 d DG U P A -1
H28 H 0.832295 0.579261 0.455930 0.331 Uiso 0.5 1 calc R U P A -1
C29 C 0.8825(8) 0.6626(10) 0.5133(8) 0.281(8) Uani 0.5 1 d DG U P A -1
C30 C 0.9431(9) 0.6786(11) 0.5417(9) 0.289(8) Uani 0.5 1 d DG U P A -1
H30 H 0.949537 0.727178 0.567352 0.347 Uiso 0.5 1 calc R U P A -1
C31 C 0.9939(8) 0.6221(12) 0.5319(9) 0.290(8) Uani 0.5 1 d DG U P A -1
H31 H 1.034433 0.632802 0.550986 0.348 Uiso 0.5 1 calc R U P A -1
C32 C 0.9842(7) 0.5495(9) 0.4937(7) 0.281(7) Uani 0.5 1 d DG U P A -1
C33 C 0.9237(8) 0.5334(11) 0.4652(9) 0.282(8) Uani 0.5 1 d DG U P A -1
O9 O 1.2217(6) 0.2802(9) 0.5189(6) 0.114(4) Uani 0.5 1 d D U P A -1
O10 O 1.2227(8) 0.3006(11) 0.4201(7) 0.178(6) Uani 0.5 1 d D U P A -1
C34 C 1.1996(6) 0.3159(8) 0.4702(7) 0.167(6) Uani 0.5 1 d D U P A -1
C35 C 1.1165(7) 0.3858(10) 0.5309(6) 0.236(7) Uani 0.5 1 d DG U P A -1
H35 H 1.132383 0.354119 0.565085 0.283 Uiso 0.5 1 calc R U P A -1
C36 C 1.1447(5) 0.3766(7) 0.4748(6) 0.210(6) Uani 0.5 1 d DG U P A -1
C37 C 1.1210(8) 0.4240(11) 0.4237(6) 0.246(7) Uani 0.5 1 d DG U P A -1
H37 H 1.139881 0.417843 0.386212 0.296 Uiso 0.5 1 calc R U P A -1
C38 C 1.0691(8) 0.4806(11) 0.4285(7) 0.271(8) Uani 0.5 1 d DG U P A -1
H38 H 1.053243 0.512332 0.394287 0.325 Uiso 0.5 1 calc R U P A -1
C39 C 1.0409(6) 0.4898(7) 0.4845(8) 0.284(7) Uani 0.5 1 d DG U P A -1
C40 C 1.0646(7) 0.4424(10) 0.5357(7) 0.269(7) Uani 0.5 1 d DG U P A -1
N96 N 1.0342(13) 0.4525(19) 0.5956(11) 0.379(15) Uani 0.5 1 d D U P A -1
H96A H 1.002065 0.487555 0.598440 0.455 Uiso 0.5 1 calc R U P A -1
H96B H 1.048755 0.423269 0.627328 0.455 Uiso 0.5 1 calc R U P A -1
N1 N 0.9125(13) 0.4561(18) 0.4242(15) 0.360(14) Uani 0.5 1 d D U P A -1
H1A H 0.943706 0.420755 0.417850 0.432 Uiso 0.5 1 calc R U P A -1
H1B H 0.874899 0.446718 0.406743 0.432 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.917(2) . ?
Zn1 O3 1.945(5) . ?
Zn1 N008 1.960(6) 1_545 ?
Zn1 N00A 2.003(5) 3_666 ?
Zn2 O4 1.954(5) . ?
Zn2 N006 1.990(5) . ?
Zn2 N009 2.006(6) . ?
Zn2 O6 2.148(7) 4_576 ?
Zn2 O7 2.218(10) 4_576 ?
Zn2 C18 2.496(9) 4_576 ?
Zn2 Zn3 3.0535(11) . ?
Zn3 O4 1.951(5) . ?
Zn3 O5 1.96(2) . ?
Zn3 N00G 1.986(6) . ?
Zn3 N00D 2.034(6) . ?
O2 C6 1.243(8) . ?
N006 C2 1.336(8) . ?
N006 C1 1.348(7) . ?
O3 C6 1.279(9) . ?
N008 C3 1.286(8) . ?
N008 C5 1.401(7) . ?
N009 C7 1.359(7) . ?
N009 C3 1.372(8) . ?
N00A C2 1.342(8) . ?
N00A C4 1.404(7) . ?
N00C C8 1.318(9) . ?
N00D C9 1.343(9) . ?
N00D C7 1.369(7) . ?
C1 C4 1.355(9) . ?
C1 N00G 1.412(8) . ?
N00F C9 1.338(10) . ?
N00F C8 1.361(8) . ?
N00G C10 1.353(11) . ?
O5 C27 1.202(16) . ?
C4 C11 1.412(9) . ?
C5 C7 1.375(9) . ?
C5 C8 1.391(9) . ?
N00M C9 1.372(9) . ?
N00M C19 1.428(11) . ?
O6 C18 1.134(10) . ?
C6 C17 1.487(7) . ?
N00R C11 1.320(10) . ?
N00R C10 1.334(12) . ?
N00U C11 1.322(11) . ?
C10 N00Z 1.335(10) . ?
C12 C13 1.3900 . ?
C12 C17 1.3900 . ?
C13 C14 1.3900 . ?
C14 C15 1.3900 . ?
C14 C23 1.518(5) . ?
C15 C16 1.3900 . ?
C15 N7 1.432(12) . ?
C16 C17 1.3900 . ?
C18 O7 1.196(11) . ?
C18 C20 1.537(10) . ?
N014 C26 1.365(16) . ?
N014 C22 1.464(13) . ?
N014 C19 1.584(15) . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
C26 N7 1.35(2) . ?
O8 C27 1.243(16) . ?
C27 C29 1.475(17) . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C32 C33 1.3900 . ?
C32 C39 1.510(14) . ?
C33 N1 1.486(18) . ?
O9 C34 1.252(14) . ?
O10 C34 1.239(14) . ?
C34 C36 1.477(14) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C40 N96 1.490(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 113.7(2) . . ?
O1 Zn1 N008 114.87(19) . 1_545 ?
O3 Zn1 N008 113.9(2) . 1_545 ?
O1 Zn1 N00A 103.74(17) . 3_666 ?
O3 Zn1 N00A 105.0(2) . 3_666 ?
N008 Zn1 N00A 103.9(2) 1_545 3_666 ?
O4 Zn2 N006 98.2(2) . . ?
O4 Zn2 N009 101.4(2) . . ?
N006 Zn2 N009 105.2(2) . . ?
O4 Zn2 O6 105.1(3) . 4_576 ?
N006 Zn2 O6 102.2(2) . 4_576 ?
N009 Zn2 O6 138.3(3) . 4_576 ?
O4 Zn2 O7 132.4(6) . 4_576 ?
N006 Zn2 O7 126.7(6) . 4_576 ?
N009 Zn2 O7 82.8(3) . 4_576 ?
O6 Zn2 O7 55.6(3) 4_576 4_576 ?
O4 Zn2 C18 121.7(3) . 4_576 ?
N006 Zn2 C18 116.6(2) . 4_576 ?
N009 Zn2 C18 111.4(3) . 4_576 ?
O6 Zn2 C18 27.0(3) 4_576 4_576 ?
O7 Zn2 C18 28.6(3) 4_576 4_576 ?
O4 Zn2 Zn3 38.51(16) . . ?
N006 Zn2 Zn3 78.36(13) . . ?
N009 Zn2 Zn3 75.33(13) . . ?
O6 Zn2 Zn3 141.5(3) 4_576 . ?
O7 Zn2 Zn3 150.8(4) 4_576 . ?
C18 Zn2 Zn3 159.4(2) 4_576 . ?
O4 Zn3 O5 116.0(9) . . ?
O4 Zn3 N00G 107.3(2) . . ?
O5 Zn3 N00G 116.7(10) . . ?
O4 Zn3 N00D 105.0(2) . . ?
O5 Zn3 N00D 100.6(7) . . ?
N00G Zn3 N00D 110.4(3) . . ?
O4 Zn3 Zn2 38.61(14) . . ?
O5 Zn3 Zn2 154.1(9) . . ?
N00G Zn3 Zn2 83.40(13) . . ?
N00D Zn3 Zn2 86.03(14) . . ?
Zn1 O1 Zn1 118.4(2) 2_655 . ?
C2 N006 C1 102.6(5) . . ?
C2 N006 Zn2 127.0(4) . . ?
C1 N006 Zn2 129.6(5) . . ?
C6 O3 Zn1 115.6(4) . . ?
C3 N008 C5 102.4(5) . . ?
C3 N008 Zn1 120.7(4) . 1_565 ?
C5 N008 Zn1 134.4(5) . 1_565 ?
C7 N009 C3 101.1(6) . . ?
C7 N009 Zn2 132.0(5) . . ?
C3 N009 Zn2 126.5(4) . . ?
C2 N00A C4 101.5(5) . . ?
C2 N00A Zn1 119.0(4) . 3_666 ?
C4 N00A Zn1 138.8(4) . 3_666 ?
Zn3 O4 Zn2 102.9(2) . . ?
C9 N00D C7 112.1(6) . . ?
C9 N00D Zn3 130.1(5) . . ?
C7 N00D Zn3 117.6(4) . . ?
N006 C1 C4 111.1(5) . . ?
N006 C1 N00G 124.6(7) . . ?
C4 C1 N00G 124.3(6) . . ?
C9 N00F C8 117.6(6) . . ?
C10 N00G C1 110.8(7) . . ?
C10 N00G Zn3 126.8(5) . . ?
C1 N00G Zn3 122.3(5) . . ?
C27 O5 Zn3 111.8(17) . . ?
N006 C2 N00A 116.6(5) . . ?
N008 C3 N009 118.1(5) . . ?
C1 C4 N00A 108.2(5) . . ?
C1 C4 C11 119.4(6) . . ?
N00A C4 C11 132.4(7) . . ?
C7 C5 C8 119.4(6) . . ?
C7 C5 N008 108.2(6) . . ?
C8 C5 N008 132.4(7) . . ?
C9 N00M C19 123.8(8) . . ?
C18 O6 Zn2 93.9(7) . 4_575 ?
O2 C6 O3 123.0(6) . . ?
O2 C6 C17 120.9(7) . . ?
O3 C6 C17 116.0(6) . . ?
N009 C7 N00D 126.5(6) . . ?
N009 C7 C5 110.0(5) . . ?
N00D C7 C5 123.5(6) . . ?
C11 N00R C10 121.8(7) . . ?
N00C C8 N00F 117.1(6) . . ?
N00C C8 C5 124.8(6) . . ?
N00F C8 C5 118.0(7) . . ?
N00F C9 N00D 128.9(6) . . ?
N00F C9 N00M 114.8(6) . . ?
N00D C9 N00M 116.3(7) . . ?
N00Z C10 N00R 117.1(9) . . ?
N00Z C10 N00G 115.8(10) . . ?
N00R C10 N00G 127.0(7) . . ?
N00R C11 N00U 119.3(8) . . ?
N00R C11 C4 116.6(9) . . ?
N00U C11 C4 124.0(7) . . ?
C13 C12 C17 120.0 . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 C23 117.0(5) . . ?
C13 C14 C23 122.0(5) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 N7 118.1(6) . . ?
C16 C15 N7 119.2(6) . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C12 120.0 . . ?
C16 C17 C6 119.5(5) . . ?
C12 C17 C6 120.5(5) . . ?
O6 C18 O7 121.8(10) . . ?
O6 C18 C20 121.3(10) . . ?
O7 C18 C20 116.9(9) . . ?
O6 C18 Zn2 59.2(6) . 4_575 ?
O7 C18 Zn2 62.7(6) . 4_575 ?
C20 C18 Zn2 178.8(7) . 4_575 ?
C26 N014 C22 120.3(14) . . ?
C26 N014 C19 120.7(13) . . ?
C22 N014 C19 119.0(9) . . ?
N00M C19 N014 107.4(10) . . ?
C21 C20 C25 120.0 . . ?
C21 C20 C18 119.8(6) . . ?
C25 C20 C18 119.8(6) . . ?
C20 C21 C22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 N014 125.2(6) . . ?
C21 C22 N014 114.7(6) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 C14 122.6(6) . . ?
C24 C23 C14 117.2(5) . . ?
C25 C24 C23 120.0 . . ?
C24 C25 C20 120.0 . . ?
C18 O7 Zn2 88.7(7) . 4_575 ?
N7 C26 N014 121.0(15) . . ?
C26 N7 C15 127.0(15) . . ?
O5 C27 O8 128(2) . . ?
O5 C27 C29 115.8(15) . . ?
O8 C27 C29 115.8(15) . . ?
C29 C28 C33 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 C27 118.5(7) . . ?
C30 C29 C27 121.5(7) . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C39 121.9(5) . . ?
C31 C32 C39 118.1(5) . . ?
C32 C33 C28 120.0 . . ?
C32 C33 N1 120.7(8) . . ?
C28 C33 N1 119.3(8) . . ?
O10 C34 O9 121.4(13) . . ?
O10 C34 C36 121.3(11) . . ?
O9 C34 C36 117.3(10) . . ?
C36 C35 C40 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 C34 119.5(6) . . ?
C37 C36 C34 120.5(6) . . ?
C36 C37 C38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 C32 123.4(5) . . ?
C40 C39 C32 116.6(5) . . ?
C39 C40 C35 120.0 . . ?
C39 C40 N96 119.8(7) . . ?
C35 C40 N96 120.2(7) . . ?

_refine_diff_density_max         1.038
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.104


####################################################################### 
# 
# 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_37_HCHO_JNU_101
_database_code_depnum_ccdc_archive 'CCDC 2081105'
loop_
_audit_author_name
_audit_author_address
'yubai wei'
;Jinan university
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H50 N30 O15 Zn6'
_chemical_formula_weight         1907.59

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

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

_cell_length_a                   20.6916(3)
_cell_length_b                   15.2813(2)
_cell_length_c                   21.6745(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.4810(10)
_cell_angle_gamma                90
_cell_volume                     6846.94(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(2)
_cell_measurement_reflns_used    14165
_cell_measurement_theta_min      3.5240
_cell_measurement_theta_max      65.3440

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.925
_exptl_crystal_F_000             1924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.564
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72115
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            36830
_diffrn_reflns_av_unetI/netI     0.0340
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.540
_diffrn_reflns_theta_max         66.880
_diffrn_reflns_theta_full        66.880
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             11751
_reflns_number_gt                7706
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1200P)²+6.7300P] 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         11751
_refine_ls_number_parameters     597
_refine_ls_number_restraints     704
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0929
_refine_ls_wR_factor_ref         0.2652
_refine_ls_wR_factor_gt          0.2496
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.67556(4) 0.99838(5) 0.54247(4) 0.1057(3) Uani 1 1 d . . . . .
Zn2 Zn 0.54263(4) 0.12564(4) 0.31592(4) 0.1071(3) Uani 1 1 d . . . . .
Zn3 Zn 0.72857(5) 0.82762(6) 0.49264(4) 0.1285(4) Uani 1 1 d . . . . .
O1 O 0.500000 0.0600(3) 0.250000 0.1032(15) Uani 1 2 d S T P . .
O2 O 0.5685(3) 0.2434(3) 0.2945(3) 0.1276(15) Uani 1 1 d . . . . .
O3 O 0.6383(3) 0.1811(2) 0.2331(2) 0.1241(14) Uani 1 1 d . . . . .
N1 N 0.6153(2) 0.9107(3) 0.5769(2) 0.0987(13) Uani 1 1 d . . . . .
N2 N 0.6530(2) 1.0019(3) 0.4526(2) 0.1009(13) Uani 1 1 d . . . . .
N3 N 0.6105(3) 1.0606(3) 0.3627(3) 0.1046(14) Uani 1 1 d . . . . .
N4 N 0.5268(3) 0.8580(3) 0.6241(2) 0.1040(14) Uani 1 1 d . . . . .
N5 N 0.7087(3) 0.8795(3) 0.4080(3) 0.1161(16) Uani 1 1 d . . . . .
O4 O 0.7548(2) 0.9276(4) 0.5428(3) 0.1492(19) Uani 1 1 d . . . . .
N6 N 0.7055(3) 0.8809(3) 0.2961(3) 0.1271(19) Uani 1 1 d . . . . .
N7 N 0.6569(3) 0.9869(3) 0.2386(3) 0.133(2) Uani 1 1 d . . . . .
H7A H 0.669384 0.960594 0.206127 0.160 Uiso 1 1 calc R U . . .
H7B H 0.634822 1.034474 0.235083 0.160 Uiso 1 1 calc R U . . .
C1 C 0.5652(3) 0.9263(3) 0.6128(3) 0.1063(18) Uani 1 1 d . . . . .
H1 H 0.557620 0.981583 0.628911 0.128 Uiso 1 1 calc R U . . .
N8 N 0.6476(3) 0.7768(3) 0.5263(3) 0.1253(18) Uani 1 1 d . . . . .
O5 O 0.7927(11) 0.7465(14) 0.4748(11) 0.204(7) Uani 0.5 1 d D U P A -1
C2 C 0.6511(3) 0.9901(3) 0.3494(3) 0.1063(18) Uani 1 1 d . . . . .
C3 C 0.6085(4) 0.8242(3) 0.5633(3) 0.1068(19) Uani 1 1 d . . . . .
O6 O 0.6926(4) 0.9130(3) 0.1181(3) 0.194(3) Uani 1 1 d D U . . .
C4 C 0.6145(3) 1.0627(3) 0.4229(3) 0.1084(18) Uani 1 1 d . . . . .
H4 H 0.591860 1.104063 0.444913 0.130 Uiso 1 1 calc R U . . .
C5 C 0.6735(3) 0.9537(3) 0.4036(3) 0.1062(17) Uani 1 1 d . . . . .
C6 C 0.5562(4) 0.7910(3) 0.5911(3) 0.1100(19) Uani 1 1 d . . . . .
N9 N 0.7559(4) 0.7690(4) 0.3504(3) 0.157(3) Uani 1 1 d . . . . .
H9 H 0.769442 0.748035 0.385411 0.188 Uiso 1 1 calc R U . . .
C7 C 0.6120(4) 0.2473(4) 0.2549(4) 0.122(2) Uani 1 1 d . . . . .
C8 C 0.6713(3) 0.9546(4) 0.2932(3) 0.1125(19) Uani 1 1 d . . . . .
C9 C 0.7210(4) 0.8457(4) 0.3505(4) 0.131(2) Uani 1 1 d . . . . .
C10 C 0.6324(4) 0.3373(3) 0.2354(3) 0.117(2) Uani 1 1 d . . . . .
N10 N 0.5773(6) 0.6563(4) 0.5446(4) 0.182(4) Uani 1 1 d . . . . .
N11 N 0.4893(5) 0.6643(4) 0.6057(4) 0.187(4) Uani 1 1 d . . . . .
H11A H 0.481024 0.610111 0.597943 0.225 Uiso 1 1 calc R U . . .
H11B H 0.464874 0.693604 0.629222 0.225 Uiso 1 1 calc R U . . .
C11 C 0.6276(6) 0.6924(5) 0.5215(5) 0.168(4) Uani 1 1 d . . . . .
C12 C 0.5387(5) 0.7018(4) 0.5817(4) 0.145(3) Uani 1 1 d . . . . .
C13 C 0.6700(5) 0.3501(4) 0.1866(4) 0.145(3) Uani 1 1 d . . . . .
H13 H 0.687209 0.302448 0.166304 0.174 Uiso 1 1 calc R U . . .
C14 C 0.6825(5) 0.4337(5) 0.1672(4) 0.153(3) Uani 1 1 d . . . . .
H14 H 0.706301 0.441003 0.132076 0.184 Uiso 1 1 calc R U . . .
C15 C 0.6623(7) 0.5044(4) 0.1961(4) 0.179(5) Uani 1 1 d . . . . .
C16 C 0.6744(6) 0.5975(5) 0.1746(5) 0.188(3) Uani 1 1 d . U . . .
N12 N 0.6637(6) 0.6411(4) 0.4835(4) 0.257(6) Uani 1 1 d . . . . .
H12A H 0.652537 0.587827 0.476100 0.309 Uiso 1 1 calc R U . . .
H12B H 0.697440 0.662510 0.467164 0.309 Uiso 1 1 calc R U . . .
C17 C 0.6816(6) 0.7597(5) 0.1184(5) 0.186(3) Uani 1 1 d D U . . .
N13 N 0.7066(6) 0.6675(5) 0.2712(5) 0.201(3) Uani 1 1 d D U . . .
C18 C 0.7711(6) 0.7219(7) 0.2959(4) 0.182(4) Uani 1 1 d . . . . .
H18A H 0.806499 0.681743 0.304962 0.218 Uiso 1 1 calc R U . . .
H18B H 0.784197 0.762361 0.264244 0.218 Uiso 1 1 calc R U . . .
C19 C 0.6890(6) 0.6700(5) 0.2066(5) 0.169(3) Uani 1 1 d . U . . .
C20 C 0.6133(6) 0.4090(5) 0.2676(5) 0.181(4) Uani 1 1 d . . . . .
H20 H 0.587977 0.402541 0.301787 0.218 Uiso 1 1 calc R U . . .
C21 C 0.6325(9) 0.4932(6) 0.2483(8) 0.249(4) Uani 1 1 d . . . . .
C22 C 0.6910(5) 0.7492(5) 0.1766(4) 0.165(3) Uani 1 1 d . U . . .
H22 H 0.699771 0.798791 0.200402 0.198 Uiso 1 1 calc R U . . .
N14 N 0.6182(7) 0.5675(5) 0.2914(5) 0.249(4) Uani 1 1 d D U . . .
H14A H 0.579754 0.581077 0.301538 0.298 Uiso 1 1 calc R U . . .
O7 O 0.8516(9) 0.8012(12) 0.5490(9) 0.371(13) Uani 0.5 1 d D U P A -1
C23 C 0.6565(9) 0.6098(6) 0.1155(6) 0.236(4) Uani 1 1 d . U . . .
H23 H 0.639820 0.562888 0.092585 0.283 Uiso 1 1 calc R U . . .
C24 C 0.8424(9) 0.7456(11) 0.5061(8) 0.242(7) Uani 0.5 1 d D U P A -1
C25 C 0.6754(8) 0.6135(8) 0.3138(7) 0.259(5) Uani 1 1 d D U . . .
H25A H 0.663663 0.649587 0.348423 0.310 Uiso 1 1 calc R U . . .
H25B H 0.706422 0.570559 0.329530 0.310 Uiso 1 1 calc R U . . .
C26 C 0.6622(9) 0.6914(7) 0.0869(6) 0.239(4) Uani 1 1 d . U . . .
H26 H 0.651987 0.696928 0.044909 0.287 Uiso 1 1 calc R U . . .
C27 C 0.8888(6) 0.6219(11) 0.4540(7) 0.255(7) Uani 0.5 1 d G U P A -1
H27 H 0.850945 0.621562 0.429286 0.306 Uiso 0.5 1 calc R U P A -1
C28 C 0.8974(5) 0.6839(8) 0.5005(7) 0.251(6) Uani 0.5 1 d G U P A -1
C29 C 0.9540(7) 0.6844(8) 0.5375(7) 0.261(7) Uani 0.5 1 d G U P A -1
H29 H 0.959806 0.725934 0.568605 0.314 Uiso 0.5 1 calc R U P A -1
C30 C 1.0020(6) 0.6228(8) 0.5279(6) 0.262(7) Uani 0.5 1 d DG U P A -1
H30 H 1.039895 0.623155 0.552641 0.315 Uiso 0.5 1 calc R U P A -1
C31 C 0.9934(5) 0.5608(6) 0.4814(5) 0.247(6) Uani 0.5 1 d DG U P A -1
C32 C 0.9368(6) 0.5603(10) 0.4444(6) 0.256(6) Uani 0.5 1 d DG U P A -1
C33 C 0.6805(7) 0.8487(5) 0.0899(5) 0.226(4) Uani 1 1 d D U . . .
O8 O 0.6541(8) 0.8626(6) 0.0408(5) 0.351(6) Uani 1 1 d D U . . .
O9 O 1.2139(7) 0.2743(10) 0.5198(7) 0.127(4) Uani 0.5 1 d D U P A -1
O10 O 1.2203(6) 0.2868(7) 0.4189(5) 0.182(5) Uani 0.5 1 d D U P A -1
C34 C 1.1985(5) 0.3053(7) 0.4685(7) 0.164(5) Uani 0.5 1 d D U P A -1
C35 C 1.1206(6) 0.3957(8) 0.5252(5) 0.197(6) Uani 0.5 1 d G U P A -1
H35 H 1.136577 0.368502 0.561158 0.237 Uiso 0.5 1 calc R U P A -1
C36 C 1.1466(5) 0.3756(6) 0.4689(5) 0.186(5) Uani 0.5 1 d G U P A -1
C37 C 1.1228(6) 0.4162(8) 0.4152(5) 0.213(6) Uani 0.5 1 d G U P A -1
H37 H 1.140174 0.402792 0.377527 0.255 Uiso 0.5 1 calc R U P A -1
C38 C 1.0729(5) 0.4769(7) 0.4179(5) 0.235(5) Uani 0.5 1 d DG U P A -1
C39 C 1.0469(4) 0.4970(5) 0.4743(5) 0.234(5) Uani 0.5 1 d DG U P A -1
C40 C 1.0708(6) 0.4563(8) 0.5279(5) 0.220(6) Uani 0.5 1 d DG U P A -1
H40 H 1.053377 0.469775 0.565631 0.264 Uiso 0.5 1 calc R U P A -1
N15 N 1.0724(11) 0.5445(15) 0.3578(9) 0.246(6) Uani 0.5 1 d . U P A -1
H15 H 1.100058 0.579585 0.342557 0.296 Uiso 0.5 1 calc R U P A -1
N16 N 0.9467(13) 0.5074(16) 0.3864(11) 0.264(6) Uani 0.5 1 d . U P A -1
H16 H 0.918894 0.466627 0.378697 0.317 Uiso 0.5 1 calc R U P A -1
C41 C 0.9995(15) 0.5172(19) 0.3400(13) 0.257(6) Uani 0.5 1 d . U P A -1
H41A H 0.983511 0.559522 0.309635 0.309 Uiso 0.5 1 calc R U P A -1
H41B H 1.001693 0.461573 0.318583 0.309 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.963(4) . ?
Zn1 N2 1.984(5) . ?
Zn1 N1 1.998(5) . ?
Zn1 O6 2.145(6) 4_576 ?
Zn1 O8 2.170(9) 4_576 ?
Zn1 C33 2.552(8) 4_576 ?
Zn1 Zn3 3.0466(10) . ?
Zn2 O1 1.928(2) . ?
Zn2 O2 1.940(4) . ?
Zn2 N3 1.966(5) 1_545 ?
Zn2 N4 1.995(5) 3_666 ?
Zn3 O5 1.87(2) . ?
Zn3 O4 1.939(5) . ?
Zn3 N8 2.012(6) . ?
Zn3 N5 2.025(6) . ?
O2 C7 1.272(9) . ?
O3 C7 1.250(8) . ?
N1 C1 1.343(7) . ?
N1 C3 1.359(7) . ?
N2 C4 1.366(7) . ?
N2 C5 1.376(7) . ?
N3 C4 1.306(8) . ?
N3 C2 1.403(7) . ?
N4 C1 1.340(8) . ?
N4 C6 1.403(7) . ?
N5 C5 1.348(7) . ?
N5 C9 1.383(9) . ?
N6 C9 1.322(9) . ?
N6 C8 1.330(7) . ?
N7 C8 1.306(8) . ?
N8 C11 1.357(10) . ?
N8 C3 1.370(7) . ?
O5 C24 1.206(17) . ?
C2 C5 1.362(9) . ?
C2 C8 1.414(9) . ?
C3 C6 1.360(9) . ?
O6 C33 1.178(7) . ?
C6 C12 1.423(9) . ?
N9 C9 1.376(8) . ?
N9 C18 1.430(9) . ?
C7 C10 1.504(8) . ?
C10 C13 1.354(10) . ?
C10 C20 1.367(10) . ?
N10 C11 1.296(12) . ?
N10 C12 1.351(11) . ?
N11 C12 1.299(11) . ?
C11 N12 1.381(10) . ?
C13 C14 1.373(9) . ?
C14 C15 1.327(11) . ?
C15 C21 1.323(17) . ?
C15 C16 1.521(10) . ?
C16 C23 1.331(14) . ?
C16 C19 1.334(12) . ?
C17 C22 1.278(12) . ?
C17 C26 1.300(14) . ?
C17 C33 1.494(10) . ?
N13 C25 1.414(12) . ?
N13 C19 1.433(14) . ?
N13 C18 1.643(14) . ?
C19 C22 1.376(10) . ?
C20 C21 1.416(12) . ?
C21 N14 1.507(16) . ?
N14 C25 1.443(14) . ?
O7 C24 1.268(16) . ?
C23 C26 1.401(13) . ?
C24 C28 1.49(2) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C31 C39 1.489(4) . ?
C32 N16 1.52(2) . ?
C33 O8 1.193(8) . ?
O9 C34 1.237(14) . ?
O10 C34 1.218(13) . ?
C34 C36 1.518(14) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C38 N15 1.66(2) . ?
C39 C40 1.3900 . ?
N15 C41 1.60(4) . ?
N16 C41 1.52(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 N2 100.3(2) . . ?
O4 Zn1 N1 99.4(2) . . ?
N2 Zn1 N1 105.1(2) . . ?
O4 Zn1 O6 103.6(3) . 4_576 ?
N2 Zn1 O6 139.3(2) . 4_576 ?
N1 Zn1 O6 102.9(2) . 4_576 ?
O4 Zn1 O8 135.2(5) . 4_576 ?
N2 Zn1 O8 85.3(3) . 4_576 ?
N1 Zn1 O8 122.2(5) . 4_576 ?
O6 Zn1 O8 54.6(3) 4_576 4_576 ?
O4 Zn1 C33 118.9(4) . 4_576 ?
N2 Zn1 C33 112.0(3) . 4_576 ?
N1 Zn1 C33 118.6(3) . 4_576 ?
O6 Zn1 C33 27.3(2) 4_576 4_576 ?
O8 Zn1 C33 27.8(2) 4_576 4_576 ?
O4 Zn1 Zn3 38.40(15) . . ?
N2 Zn1 Zn3 75.40(11) . . ?
N1 Zn1 Zn3 78.34(12) . . ?
O6 Zn1 Zn3 139.7(2) 4_576 . ?
O8 Zn1 Zn3 155.4(4) 4_576 . ?
C33 Zn1 Zn3 156.6(4) 4_576 . ?
O1 Zn2 O2 115.27(19) . . ?
O1 Zn2 N3 114.40(18) . 1_545 ?
O2 Zn2 N3 113.2(2) . 1_545 ?
O1 Zn2 N4 103.21(16) . 3_666 ?
O2 Zn2 N4 104.7(2) . 3_666 ?
N3 Zn2 N4 104.3(2) 1_545 3_666 ?
O5 Zn3 O4 117.0(7) . . ?
O5 Zn3 N8 115.4(6) . . ?
O4 Zn3 N8 108.5(2) . . ?
O5 Zn3 N5 101.0(7) . . ?
O4 Zn3 N5 103.9(2) . . ?
N8 Zn3 N5 109.9(2) . . ?
O5 Zn3 Zn1 155.7(7) . . ?
O4 Zn3 Zn1 38.96(13) . . ?
N8 Zn3 Zn1 83.33(13) . . ?
N5 Zn3 Zn1 85.65(13) . . ?
Zn2 O1 Zn2 117.3(2) . 2_655 ?
C7 O2 Zn2 114.6(4) . . ?
C1 N1 C3 102.9(5) . . ?
C1 N1 Zn1 127.3(4) . . ?
C3 N1 Zn1 129.1(4) . . ?
C4 N2 C5 101.2(5) . . ?
C4 N2 Zn1 126.0(4) . . ?
C5 N2 Zn1 132.6(4) . . ?
C4 N3 C2 102.2(5) . . ?
C4 N3 Zn2 121.1(4) . 1_565 ?
C2 N3 Zn2 134.7(5) . 1_565 ?
C1 N4 C6 101.7(5) . . ?
C1 N4 Zn2 118.1(4) . 3_666 ?
C6 N4 Zn2 139.8(4) . 3_666 ?
C5 N5 C9 111.7(6) . . ?
C5 N5 Zn3 118.7(4) . . ?
C9 N5 Zn3 129.3(4) . . ?
Zn3 O4 Zn1 102.6(2) . . ?
C9 N6 C8 119.6(6) . . ?
N4 C1 N1 116.4(5) . . ?
C11 N8 C3 111.2(7) . . ?
C11 N8 Zn3 126.5(5) . . ?
C3 N8 Zn3 122.0(5) . . ?
C24 O5 Zn3 119(2) . . ?
C5 C2 N3 108.8(5) . . ?
C5 C2 C8 118.8(5) . . ?
N3 C2 C8 132.4(6) . . ?
C6 C3 N1 110.1(5) . . ?
C6 C3 N8 124.3(5) . . ?
N1 C3 N8 125.6(7) . . ?
C33 O6 Zn1 96.0(6) . 4_575 ?
N3 C4 N2 117.6(5) . . ?
N5 C5 C2 124.6(6) . . ?
N5 C5 N2 125.4(6) . . ?
C2 C5 N2 109.9(5) . . ?
C3 C6 N4 108.9(5) . . ?
C3 C6 C12 119.8(6) . . ?
N4 C6 C12 131.3(7) . . ?
C9 N9 C18 124.3(7) . . ?
O3 C7 O2 123.3(6) . . ?
O3 C7 C10 120.1(8) . . ?
O2 C7 C10 116.6(6) . . ?
N7 C8 N6 117.6(6) . . ?
N7 C8 C2 124.8(6) . . ?
N6 C8 C2 117.5(6) . . ?
N6 C9 N9 116.9(7) . . ?
N6 C9 N5 127.2(6) . . ?
N9 C9 N5 115.9(7) . . ?
C13 C10 C20 118.1(6) . . ?
C13 C10 C7 121.9(6) . . ?
C20 C10 C7 119.9(7) . . ?
C11 N10 C12 121.1(7) . . ?
N10 C11 N8 128.5(7) . . ?
N10 C11 N12 117.0(8) . . ?
N8 C11 N12 114.4(10) . . ?
N11 C12 N10 120.5(7) . . ?
N11 C12 C6 124.4(7) . . ?
N10 C12 C6 115.1(9) . . ?
C10 C13 C14 119.8(7) . . ?
C15 C14 C13 123.0(8) . . ?
C21 C15 C14 117.8(8) . . ?
C21 C15 C16 118.2(8) . . ?
C14 C15 C16 123.9(8) . . ?
C23 C16 C19 115.5(9) . . ?
C23 C16 C15 112.6(10) . . ?
C19 C16 C15 130.8(9) . . ?
C22 C17 C26 116.6(9) . . ?
C22 C17 C33 121.4(9) . . ?
C26 C17 C33 121.0(10) . . ?
C25 N13 C19 123.4(12) . . ?
C25 N13 C18 118.1(11) . . ?
C19 N13 C18 118.2(9) . . ?
N9 C18 N13 108.6(9) . . ?
C16 C19 C22 119.8(10) . . ?
C16 C19 N13 121.8(8) . . ?
C22 C19 N13 118.3(9) . . ?
C10 C20 C21 119.1(10) . . ?
C15 C21 C20 121.2(11) . . ?
C15 C21 N14 122.9(9) . . ?
C20 C21 N14 115.9(13) . . ?
C17 C22 C19 124.7(9) . . ?
C25 N14 C21 113.4(13) . . ?
C16 C23 C26 121.7(11) . . ?
O5 C24 O7 120(2) . . ?
O5 C24 C28 127(2) . . ?
O7 C24 C28 113.1(17) . . ?
N13 C25 N14 117.1(14) . . ?
C17 C26 C23 120.9(11) . . ?
C28 C27 C32 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 C24 125.4(12) . . ?
C27 C28 C24 114.6(12) . . ?
C28 C29 C30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 C39 116.7(4) . . ?
C32 C31 C39 123.3(4) . . ?
C31 C32 C27 120.0 . . ?
C31 C32 N16 109.9(12) . . ?
C27 C32 N16 127.4(11) . . ?
O6 C33 O8 113.2(9) . . ?
O6 C33 C17 123.0(9) . . ?
O8 C33 C17 121.9(9) . . ?
O6 C33 Zn1 56.7(5) . 4_575 ?
O8 C33 Zn1 58.0(5) . 4_575 ?
C17 C33 Zn1 178.4(11) . 4_575 ?
C33 O8 Zn1 94.2(7) . 4_575 ?
O10 C34 O9 127.8(13) . . ?
O10 C34 C36 117.3(12) . . ?
O9 C34 C36 114.8(13) . . ?
C36 C35 C40 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 C34 117.5(9) . . ?
C37 C36 C34 122.4(9) . . ?
C36 C37 C38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 N15 124.2(9) . . ?
C37 C38 N15 111.2(9) . . ?
C40 C39 C38 120.0 . . ?
C40 C39 C31 116.4(4) . . ?
C38 C39 C31 123.6(4) . . ?
C39 C40 C35 120.0 . . ?
C41 N15 C38 90.1(19) . . ?
C32 N16 C41 128(3) . . ?
N16 C41 N15 124(2) . . ?

_refine_diff_density_max         0.783
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.082




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

data_5_HCHO_JNU_101
_database_code_depnum_ccdc_archive 'CCDC 2081106'
loop_
_audit_author_name
_audit_author_address
'yubai wei'
;Jinan university
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_audit_creation_date             2020-10-10
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C132 H100 N60 O30 Zn12)'
_chemical_formula_sum            'C66 H50 N30 O15 Zn6'
_chemical_formula_weight         1895.58
_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      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   20.5389(19)
_cell_length_b                   15.2128(5)
_cell_length_c                   21.6422(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.526(6)
_cell_angle_gamma                90
_cell_volume                     6741.1(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4987
_cell_measurement_temperature    100.00(18)
_cell_measurement_theta_max      68.6560
_cell_measurement_theta_min      3.5260
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.556
_exptl_absorpt_coefficient_mu    1.586
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.934
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            31357
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        63.999
_diffrn_reflns_theta_max         63.999
_diffrn_reflns_theta_min         2.905
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(18)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  55.00   0.50    4.50    --    0.00  71.00 167.00   70
  2  ω    -44.00  -9.00   0.50    4.50    --    0.00 -71.00  37.00   70
  3  ω     37.00  62.00   0.50   40.00    --   90.80 -71.00  37.00   50
  4  ω    118.00 146.00   0.50   40.00    --   90.80  71.00 167.00   56
  5  ω    -20.00  37.00   0.50    4.50    --    0.00  82.00  60.00  114
  6  ω    -26.00  38.00   0.50    4.50    --    0.00  82.00-150.00  128
  7  ω     81.00 179.00   0.50   40.00    --   90.80  82.00 150.00  196
  8  ω     35.00 123.00   0.50   40.00    --   90.80 -77.00  60.00  176
  9  ω     69.00 176.00   0.50   40.00    --   90.80  57.00 -90.00  214
 10  ω     65.00 180.00   0.50   40.00    --   90.80  57.00-120.00  230
 11  ω    136.00 180.00   0.50   40.00    --   90.80  77.00-150.00   88
 12  ω     79.00 104.00   0.50   40.00    --   90.80  77.00-150.00   50
;
_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      0.0708825000
_diffrn_orient_matrix_UB_12      -0.0177843000
_diffrn_orient_matrix_UB_13      0.0257733000
_diffrn_orient_matrix_UB_21      -0.0033280000
_diffrn_orient_matrix_UB_22      0.0789871000
_diffrn_orient_matrix_UB_23      0.0441179000
_diffrn_orient_matrix_UB_31      -0.0252285000
_diffrn_orient_matrix_UB_32      -0.0607476000
_diffrn_orient_matrix_UB_33      0.0498320000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4706
_reflns_number_total             10879
_reflns_odcompleteness_completeness 99.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.60
_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 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.898
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         10879
_refine_ls_number_restraints     817
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.1162
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2985
_refine_ls_wR_factor_ref         0.3476
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
2. Restrained distances
 O7-C13 = C13-O5
 1.22 with sigma of 0.02
 O5-O7
 2.22 with sigma of 0.02
 C19-C13
 1.52 with sigma of 0.02
 O10-C39 = C39-O9
 1.22 with sigma of 0.02
 O6-O8 = O10-O9
 2.22 with sigma of 0.02
 O6-C32 = C32-O8
 1.22 with sigma of 0.02
 O8-O6
 2.22 with sigma of 0.02
 C30-C33
 1.5 with sigma of 0.02
 C36-C39 = C27-C32
 1.52 with sigma of 0.02
 N16-C38 = C29-N15
 1.35 with sigma of 0.02
 N14-C20
 1.35 with sigma of 0.02
 O6-O8
 2.22 with sigma of 0.01
 O8-C32 = C32-O6
 1.22 with sigma of 0.01
 C33-C30
 1.5 with sigma of 0.02
 O7-C19 \\sim C19-O5
 with sigma of 0.02
 C18-C13 \\sim C13-C14
 with sigma of 0.02
 O6-C27 \\sim C27-O8
 with sigma of 0.02
 C28-C32 \\sim C32-C26
 with sigma of 0.02
 C28-N15 \\sim N15-C30
 with sigma of 0.02
 C26-C32 \\sim C32-C28
 with sigma of 0.02
 O8-C27 \\sim C27-O6
 with sigma of 0.02
 C33-N16 \\sim N16-C37
 with sigma of 0.02
 O9-C36 \\sim C36-O10
 with sigma of 0.02
 C35-C39 \\sim C39-C37
 with sigma of 0.02
 C29-C38 \\sim C31-C34
 with sigma of 0.02
 N14-C40 \\sim C40-N13
 with sigma of 0.02
3. Restrained planarity
 O7, C13, O5, C19
 with sigma of 0.01
 C28, C29, C30, N15
 with sigma of 0.01
 O6, O8, C27, C32
 with sigma of 0.01
 C28, C27, C32, C26
 with sigma of 0.01
 C29, C30, C31, C33
 with sigma of 0.01
 O9, O10, C39, C36
 with sigma of 0.01
 C39, C36, C35, C37
 with sigma of 0.01
4. Rigid bond restraints
 O6, O8, C26, C27, C28, C29, C30, C31, C32, N15, O9, O10, C33, C34, C35, C36,
 C37, C38, C39, N16
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 O2, O3, O5, C1, N13, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22, C23,
 C24, C25, N14, O7, C40
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
O6 \\sim O8 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim
C32 \\sim N15 \\sim O9 \\sim O10 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim
C37 \\sim C38 \\sim C39 \\sim N16: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
O2 \\sim O3 \\sim O5 \\sim C1 \\sim N13 \\sim C13 \\sim C14 \\sim C15 \\sim C16
\\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24
\\sim C25 \\sim N14 \\sim O7 \\sim C40: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04
Uanis(O6) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq,
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(N15) \\sim Ueq, Uanis(O9)
\\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(N16) \\sim Ueq: with sigma of 0.03 and
sigma for terminal atoms of 0.1
Uanis(O2) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19)
\\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(O7)
\\sim Ueq, Uanis(N13) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(N14) \\sim Ueq:
with sigma of 0.03 and sigma for terminal atoms of 0.1
6. Rigid body (RIGU) restrains
 O6, O8, C26, C27, C28, C29, C30, C31, C32, N15, O9, O10, C33, C34, C35, C36,
 C37, C38, C39, N16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N13, C40, N14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Fixed Sof: O6(0.5) O8(0.5) C26(0.5) H26(0.5) C27(0.5) C28(0.5) H28(0.5)
 C29(0.5) C30(0.5) C31(0.5) H31(0.5) C32(0.5) N15(0.5) H15A(0.5) H15B(0.5)
 O9(0.5) O10(0.5) C33(0.5) C34(0.5) H34(0.5) C35(0.5) H35(0.5) C36(0.5)
 C37(0.5) H37(0.5) C38(0.5) C39(0.5) N16(0.5) H16A(0.5) H16B(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C12(H12C,H12D), C40(H40A,H40B)
8.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), N9(H9), C14(H14), C17(H17), C18(H18), C21(H21), C23(H23),
 C24(H24), N14(H14A), C26(H26), C28(H28), C31(H31), C34(H34), C35(H35), C37(H37)
8.c Fitted hexagon refined as free rotating group:
 C7(N10,C8,N11,C9,C10), C14(C15,C16,C17,C18,C19), C20(C21,C22,C23,C24,C25),
 C26(C27,C28,C29,C30,C31), C33(C34,C35,C36,C37,C38)
8.d X=CH2 refined with riding coordinates:
 N5(H5A,H5B), N8(H8A,H8B), N12(H12A,H12B), N15(H15A,H15B), N16(H16A,H16B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.54476(7) 1.12537(5) 0.31633(4) 0.1555(6) Uani 1 1 d . . . . .
Zn2 Zn 0.67546(7) 0.99167(6) 0.54572(5) 0.1526(5) Uani 1 1 d . . . . .
Zn3 Zn 0.72450(8) 0.81821(7) 0.49564(5) 0.1721(6) Uani 1 1 d . . . . .
O1 O 0.500000 1.0615(3) 0.250000 0.153(3) Uani 1 2 d S T P . .
O2 O 0.5703(4) 0.2432(3) 0.2942(3) 0.168(2) Uani 1 1 d . U . . .
O3 O 0.6397(4) 0.1824(3) 0.2331(3) 0.172(2) Uani 1 1 d . U . . .
N1 N 0.6122(4) 0.9057(3) 0.5778(3) 0.1319(19) Uani 1 1 d . . . . .
N2 N 0.6127(4) 1.0595(3) 0.3639(3) 0.150(2) Uani 1 1 d . . . . .
N3 N 0.5254(4) 0.8571(4) 0.6234(3) 0.149(2) Uani 1 1 d . . . . .
N4 N 0.6540(4) 0.9972(4) 0.4550(3) 0.151(2) Uani 1 1 d . . . . .
O4 O 0.7537(4) 0.9155(5) 0.5498(3) 0.197(3) Uani 1 1 d . . . . .
N5 N 0.6616(5) 0.9888(4) 0.2414(3) 0.188(4) Uani 1 1 d . . . . .
H5A H 0.675413 0.963795 0.209273 0.225 Uiso 1 1 calc R . . . .
H5B H 0.639673 1.036923 0.237445 0.225 Uiso 1 1 calc R . . . .
O5 O 0.6982(5) 0.9179(4) 0.1205(4) 0.227(3) Uani 1 1 d D U . . .
N6 N 0.7084(5) 0.8790(4) 0.2999(3) 0.171(3) Uani 1 1 d . . . . .
C1 C 0.6134(6) 0.2493(5) 0.2540(4) 0.165(3) Uani 1 1 d . U . . .
N7 N 0.7075(4) 0.8732(4) 0.4114(3) 0.159(2) Uani 1 1 d . . . . .
O6 O 0.7928(13) 0.731(2) 0.4809(14) 0.313(10) Uani 0.5 1 d D U . A -1
C2 C 0.5643(5) 0.9223(4) 0.6134(4) 0.144(3) Uani 1 1 d . . . . .
H2 H 0.558672 0.977661 0.630447 0.173 Uiso 1 1 calc R . . . .
N8 N 0.4791(6) 0.6657(5) 0.5998(5) 0.229(5) Uani 1 1 d . . . . .
H8A H 0.469724 0.612151 0.590000 0.275 Uiso 1 1 calc R . . . .
H8B H 0.455017 0.694393 0.623562 0.275 Uiso 1 1 calc R . . . .
C3 C 0.6184(5) 1.0593(4) 0.4252(4) 0.157(3) Uani 1 1 d . . . . .
H3 H 0.597785 1.102208 0.447268 0.188 Uiso 1 1 calc R . . . .
N9 N 0.7534(5) 0.7608(5) 0.3545(4) 0.193(3) Uani 1 1 d . . . . .
H9 H 0.766356 0.737248 0.389418 0.232 Uiso 1 1 calc R . . . .
C4 C 0.6540(5) 0.9875(4) 0.3509(4) 0.144(3) Uani 1 1 d . . . . .
C5 C 0.6742(5) 0.9536(4) 0.2966(4) 0.158(3) Uani 1 1 d . . . . .
C6 C 0.6734(4) 0.9493(4) 0.4050(4) 0.140(2) Uani 1 1 d . . . . .
C7 C 0.5317(3) 0.7049(3) 0.5778(3) 0.193(5) Uani 1 1 d . . . . .
N10 N 0.5670(4) 0.6523(2) 0.5399(3) 0.200(4) Uani 1 1 d G . . . .
C8 C 0.6216(3) 0.6860(3) 0.5141(3) 0.205(5) Uani 1 1 d G . . . .
N11 N 0.6410(3) 0.7722(3) 0.5263(3) 0.161(3) Uani 1 1 d G . . . .
C9 C 0.6057(3) 0.8248(2) 0.5642(2) 0.152(3) Uani 1 1 d G . . . .
C10 C 0.5510(3) 0.7911(3) 0.5900(3) 0.153(3) Uani 1 1 d G . . . .
N12 N 0.6489(8) 0.6366(5) 0.4796(5) 0.270(7) Uani 1 1 d . . . . .
H12A H 0.633939 0.584401 0.472596 0.324 Uiso 1 1 calc R . . . .
H12B H 0.682923 0.654062 0.462413 0.324 Uiso 1 1 calc R . . . .
C11 C 0.7197(6) 0.8387(6) 0.3545(4) 0.174(4) Uani 1 1 d . . . . .
N13 N 0.7084(7) 0.6641(6) 0.2733(5) 0.212(3) Uani 1 1 d D U . . .
C12 C 0.7674(8) 0.7186(8) 0.3001(6) 0.214(5) Uani 1 1 d . . . . .
H12C H 0.804747 0.680238 0.308472 0.257 Uiso 1 1 calc R . . . .
H12D H 0.778571 0.762005 0.269839 0.257 Uiso 1 1 calc R . . . .
C13 C 0.6688(5) 0.8590(6) 0.0942(5) 0.235(4) Uani 1 1 d D U . . .
C14 C 0.6927(5) 0.7538(3) 0.1820(3) 0.209(4) Uani 1 1 d D U . . .
H14 H 0.710891 0.800359 0.205231 0.251 Uiso 1 1 calc R . . . .
C15 C 0.6878(5) 0.6713(3) 0.2089(2) 0.194(3) Uani 1 1 d G U . . .
C16 C 0.6605(5) 0.6018(3) 0.1741(3) 0.204(3) Uani 1 1 d G U . . .
C17 C 0.6381(6) 0.6147(4) 0.1125(3) 0.241(4) Uani 1 1 d G U . . .
H17 H 0.619893 0.568159 0.089265 0.289 Uiso 1 1 calc R . . . .
C18 C 0.6430(6) 0.6972(4) 0.0856(3) 0.250(5) Uani 1 1 d DG U . . .
H18 H 0.627999 0.705827 0.044397 0.300 Uiso 1 1 calc R . . . .
C19 C 0.6702(5) 0.7667(3) 0.1204(3) 0.223(4) Uani 1 1 d DG U . . .
C20 C 0.6237(5) 0.4954(3) 0.2501(3) 0.213(3) Uani 1 1 d D U . . .
C21 C 0.6102(4) 0.4103(3) 0.2687(3) 0.201(3) Uani 1 1 d G U . . .
H21 H 0.587622 0.401157 0.303775 0.241 Uiso 1 1 calc R . . . .
C22 C 0.6303(4) 0.3390(2) 0.2349(3) 0.166(3) Uani 1 1 d G U . . .
C23 C 0.6640(4) 0.3527(3) 0.1825(3) 0.177(3) Uani 1 1 d G U . . .
H23 H 0.677489 0.305017 0.159910 0.212 Uiso 1 1 calc R . . . .
C24 C 0.6775(4) 0.4378(3) 0.1639(3) 0.197(3) Uani 1 1 d G U . . .
H24 H 0.700023 0.447022 0.128839 0.236 Uiso 1 1 calc R . . . .
C25 C 0.6573(5) 0.5092(2) 0.1977(3) 0.205(3) Uani 1 1 d G U . . .
N14 N 0.6179(8) 0.5661(6) 0.2865(6) 0.254(4) Uani 1 1 d D U . . .
H14A H 0.579907 0.586553 0.292581 0.305 Uiso 1 1 calc R . . . .
O7 O 0.6362(8) 0.8725(6) 0.0448(5) 0.310(5) Uani 1 1 d D U . . .
O8 O 0.8465(15) 0.787(2) 0.5654(15) 0.403(14) Uani 0.5 1 d D U . A -1
C26 C 0.9502(10) 0.6915(14) 0.5526(10) 0.326(8) Uani 0.5 1 d D U . A -1
H26 H 0.950668 0.732774 0.584306 0.392 Uiso 0.5 1 calc R . . A -1
C27 C 0.8950(9) 0.6823(11) 0.5116(9) 0.326(8) Uani 0.5 1 d DG U . A -1
C28 C 0.8942(9) 0.6206(13) 0.4642(9) 0.322(8) Uani 0.5 1 d DG U . A -1
H28 H 0.857302 0.614465 0.436758 0.386 Uiso 0.5 1 calc R . . A -1
C29 C 0.9486(10) 0.5680(12) 0.4578(9) 0.325(8) Uani 0.5 1 d DG U . A -1
C30 C 1.0038(8) 0.5772(11) 0.4988(9) 0.310(7) Uani 0.5 1 d DG U . A -1
C31 C 1.0046(9) 0.6389(15) 0.5462(11) 0.322(8) Uani 0.5 1 d DG U . A -1
H31 H 1.041490 0.645052 0.573593 0.387 Uiso 0.5 1 calc R . . A -1
C32 C 0.8380(10) 0.7394(14) 0.5198(10) 0.330(9) Uani 0.5 1 d D U . A -1
N15 N 0.9486(14) 0.5069(19) 0.4113(13) 0.378(14) Uani 0.5 1 d D U . A -1
H15A H 0.982470 0.474640 0.407754 0.454 Uiso 0.5 1 calc R . . A -1
H15B H 0.914675 0.500748 0.385748 0.454 Uiso 0.5 1 calc R . . A -1
O9 O 1.2264(8) 0.2867(8) 0.5185(6) 0.180(5) Uani 0.5 1 d D U . A -1
O10 O 1.2241(11) 0.3071(13) 0.4182(7) 0.255(8) Uani 0.5 1 d D U . A -1
C33 C 1.0539(9) 0.5144(12) 0.4816(9) 0.303(7) Uani 0.5 1 d D U . A -1
C34 C 1.0798(11) 0.4710(16) 0.5345(8) 0.278(7) Uani 0.5 1 d DG U . A -1
H34 H 1.064159 0.483423 0.572739 0.334 Uiso 0.5 1 calc R . . A -1
C35 C 1.1289(10) 0.4089(14) 0.5303(7) 0.265(7) Uani 0.5 1 d DG U . A -1
H35 H 1.146180 0.379901 0.565658 0.318 Uiso 0.5 1 calc R . . A -1
C36 C 1.1522(6) 0.3903(8) 0.4731(7) 0.251(6) Uani 0.5 1 d DG U . A -1
C37 C 1.1264(9) 0.4337(14) 0.4202(7) 0.279(7) Uani 0.5 1 d DG U . A -1
H37 H 1.141994 0.421287 0.382009 0.334 Uiso 0.5 1 calc R . . A -1
C38 C 1.0773(10) 0.4958(15) 0.4245(8) 0.293(7) Uani 0.5 1 d DG U . A -1
C39 C 1.2050(8) 0.3232(10) 0.4685(8) 0.227(6) Uani 0.5 1 d D U . A -1
N16 N 1.0391(16) 0.518(3) 0.3725(12) 0.346(12) Uani 0.5 1 d D U . A -1
H16A H 1.045505 0.494249 0.337527 0.415 Uiso 0.5 1 calc R . . A -1
H16B H 1.008530 0.556641 0.374634 0.415 Uiso 0.5 1 calc R . . A -1
C40 C 0.6760(8) 0.6078(9) 0.3156(6) 0.247(4) Uani 1 1 d D U . . .
H40A H 0.706330 0.562646 0.331325 0.297 Uiso 1 1 calc R . . . .
H40B H 0.664111 0.642508 0.350524 0.297 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 O1 1.908(3) . ?
Zn1 O2 1.939(5) 1_565 ?
Zn1 N2 1.945(7) . ?
Zn1 N3 2.035(7) 3_676 ?
Zn2 Zn3 3.0538(14) . ?
Zn2 N1 2.006(7) . ?
Zn2 N4 1.980(7) . ?
Zn2 O4 1.977(7) . ?
Zn2 O5 2.146(7) 4_576 ?
Zn2 C13 2.510(9) 4_576 ?
Zn2 O7 2.218(10) 4_576 ?
Zn3 O4 1.953(7) . ?
Zn3 N7 2.012(7) . ?
Zn3 O6 1.98(3) . ?
Zn3 N11 2.013(5) . ?
O2 C1 1.292(11) . ?
O3 C1 1.254(10) . ?
N1 C2 1.322(10) . ?
N1 C9 1.269(6) . ?
N2 C3 1.323(9) . ?
N2 C4 1.428(9) . ?
N3 C2 1.303(10) . ?
N3 C10 1.368(6) . ?
N4 C3 1.330(10) . ?
N4 C6 1.389(9) . ?
N5 C5 1.316(10) . ?
O5 C13 1.200(11) . ?
N6 C5 1.335(10) . ?
N6 C11 1.334(11) . ?
C1 C22 1.476(8) . ?
N7 C6 1.355(9) . ?
N7 C11 1.379(10) . ?
O6 C32 1.210(9) . ?
N8 C7 1.352(11) . ?
N9 C11 1.372(11) . ?
N9 C12 1.391(13) . ?
C4 C5 1.377(10) . ?
C4 C6 1.338(11) . ?
C7 N10 1.3900 . ?
C7 C10 1.3900 . ?
N10 C8 1.3900 . ?
C8 N11 1.3900 . ?
C8 N12 1.226(8) . ?
N11 C9 1.3900 . ?
C9 C10 1.3900 . ?
N13 C12 1.544(17) . ?
N13 C15 1.429(12) . ?
N13 C40 1.452(13) . ?
C13 C19 1.513(10) . ?
C13 O7 1.233(11) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C16 C25 1.501(5) . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C20 N14 1.344(9) . ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C24 C25 1.3900 . ?
N14 C40 1.450(14) . ?
O8 C32 1.223(9) . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 C32 1.479(17) . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 N15 1.369(19) . ?
C30 C31 1.3900 . ?
C30 C33 1.473(12) . ?
O9 C39 1.265(15) . ?
O10 C39 1.211(15) . ?
C33 C34 1.3900 . ?
C33 C38 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C36 C39 1.498(16) . ?
C37 C38 1.3900 . ?
C38 N16 1.364(18) . ?

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 O2 114.1(2) . 1_565 ?
O1 Zn1 N2 114.8(2) . . ?
O1 Zn1 N3 103.0(2) . 3_676 ?
O2 Zn1 N2 114.2(3) 1_565 . ?
O2 Zn1 N3 104.9(3) 1_565 3_676 ?
N2 Zn1 N3 104.0(3) . 3_676 ?
N1 Zn2 Zn3 78.45(17) . . ?
N1 Zn2 O5 105.4(3) . 4_576 ?
N1 Zn2 C13 112.8(2) . 4_576 ?
N1 Zn2 O7 111.5(5) . 4_576 ?
N4 Zn2 Zn3 74.83(17) . . ?
N4 Zn2 N1 105.7(3) . . ?
N4 Zn2 O5 137.6(3) . 4_576 ?
N4 Zn2 C13 111.1(3) . 4_576 ?
N4 Zn2 O7 84.2(3) . 4_576 ?
O4 Zn2 Zn3 38.7(2) . . ?
O4 Zn2 N1 98.5(3) . . ?
O4 Zn2 N4 100.7(3) . . ?
O4 Zn2 O5 102.3(3) . 4_576 ?
O4 Zn2 C13 125.6(4) . 4_576 ?
O4 Zn2 O7 147.1(5) . 4_576 ?
O5 Zn2 Zn3 139.7(3) 4_576 . ?
O5 Zn2 C13 28.5(3) 4_576 4_576 ?
O5 Zn2 O7 57.8(3) 4_576 4_576 ?
C13 Zn2 Zn3 163.9(2) 4_576 . ?
O7 Zn2 Zn3 158.7(3) 4_576 . ?
O7 Zn2 C13 29.4(3) 4_576 4_576 ?
O4 Zn3 Zn2 39.3(2) . . ?
O4 Zn3 N7 104.6(3) . . ?
O4 Zn3 N11 107.1(3) . . ?
N7 Zn3 Zn2 85.66(17) . . ?
N7 Zn3 N11 110.6(3) . . ?
O6 Zn3 Zn2 153.7(8) . . ?
O6 Zn3 O4 114.8(8) . . ?
O6 Zn3 N7 102.0(10) . . ?
O6 Zn3 N11 116.9(12) . . ?
N11 Zn3 Zn2 82.50(12) . . ?
Zn1 O1 Zn1 118.8(3) . 2_655 ?
C1 O2 Zn1 116.5(5) . 1_545 ?
C2 N1 Zn2 127.5(5) . . ?
C9 N1 Zn2 127.7(5) . . ?
C9 N1 C2 104.5(6) . . ?
C3 N2 Zn1 122.4(5) . . ?
C3 N2 C4 100.9(6) . . ?
C4 N2 Zn1 134.7(5) . . ?
C2 N3 Zn1 118.8(5) . 3_676 ?
C2 N3 C10 101.8(7) . . ?
C10 N3 Zn1 139.2(5) . 3_676 ?
C3 N4 Zn2 125.5(5) . . ?
C3 N4 C6 100.1(7) . . ?
C6 N4 Zn2 134.1(6) . . ?
Zn3 O4 Zn2 102.0(4) . . ?
C13 O5 Zn2 92.8(7) . 4_575 ?
C5 N6 C11 119.4(7) . . ?
O2 C1 C22 116.3(7) . . ?
O3 C1 O2 121.6(7) . . ?
O3 C1 C22 122.1(9) . . ?
C6 N7 Zn3 119.9(5) . . ?
C6 N7 C11 111.2(7) . . ?
C11 N7 Zn3 128.4(5) . . ?
C32 O6 Zn3 109.3(15) . . ?
N3 C2 N1 116.5(7) . . ?
N2 C3 N4 119.3(6) . . ?
C11 N9 C12 122.4(8) . . ?
C5 C4 N2 132.8(8) . . ?
C6 C4 N2 107.6(6) . . ?
C6 C4 C5 119.7(7) . . ?
N5 C5 N6 117.3(7) . . ?
N5 C5 C4 124.9(7) . . ?
N6 C5 C4 117.8(7) . . ?
N7 C6 N4 123.1(7) . . ?
C4 C6 N4 111.7(7) . . ?
C4 C6 N7 125.2(6) . . ?
N8 C7 N10 115.0(4) . . ?
N8 C7 C10 125.0(4) . . ?
N10 C7 C10 120.0 . . ?
C7 N10 C8 120.0 . . ?
N10 C8 N11 120.0 . . ?
N12 C8 N10 116.1(7) . . ?
N12 C8 N11 123.8(7) . . ?
C8 N11 Zn3 120.3(2) . . ?
C9 N11 Zn3 119.5(2) . . ?
C9 N11 C8 120.0 . . ?
N1 C9 N11 130.0(5) . . ?
N1 C9 C10 109.8(5) . . ?
N11 C9 C10 120.0 . . ?
N3 C10 C7 132.6(5) . . ?
N3 C10 C9 107.4(5) . . ?
C9 C10 C7 120.0 . . ?
N6 C11 N7 125.8(7) . . ?
N6 C11 N9 116.6(7) . . ?
N9 C11 N7 117.0(8) . . ?
C15 N13 C12 119.2(9) . . ?
C15 N13 C40 123.1(12) . . ?
C40 N13 C12 117.7(11) . . ?
N9 C12 N13 111.0(12) . . ?
O5 C13 Zn2 58.6(5) . 4_575 ?
O5 C13 C19 121.4(9) . . ?
O5 C13 O7 120.4(10) . . ?
C19 C13 Zn2 174.7(5) . 4_575 ?
O7 C13 Zn2 62.1(6) . 4_575 ?
O7 C13 C19 118.2(9) . . ?
C15 C14 C19 120.0 . . ?
C14 C15 N13 116.9(6) . . ?
C16 C15 N13 123.0(6) . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C25 123.9(5) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 C25 116.0(5) . . ?
C16 C17 C18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C14 C19 C13 119.1(5) . . ?
C18 C19 C13 120.5(5) . . ?
C18 C19 C14 120.0 . . ?
C21 C20 C25 120.0 . . ?
N14 C20 C21 123.1(6) . . ?
N14 C20 C25 115.5(6) . . ?
C20 C21 C22 120.0 . . ?
C21 C22 C1 119.2(5) . . ?
C23 C22 C1 120.7(5) . . ?
C23 C22 C21 120.0 . . ?
C22 C23 C24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C20 C25 C16 117.1(5) . . ?
C24 C25 C16 122.1(5) . . ?
C24 C25 C20 120.0 . . ?
C20 N14 C40 119.8(13) . . ?
C13 O7 Zn2 88.5(7) . 4_575 ?
C27 C26 C31 120.0 . . ?
C26 C27 C32 118.5(7) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 C32 121.5(7) . . ?
C27 C28 C29 120.0 . . ?
C30 C29 C28 120.0 . . ?
N15 C29 C28 120.7(8) . . ?
N15 C29 C30 119.3(8) . . ?
C29 C30 C31 120.0 . . ?
C29 C30 C33 109.0(14) . . ?
C31 C30 C33 131.0(14) . . ?
C30 C31 C26 120.0 . . ?
O6 C32 O8 132.6(15) . . ?
O6 C32 C27 115.1(11) . . ?
O8 C32 C27 112.3(11) . . ?
C34 C33 C30 109.2(11) . . ?
C34 C33 C38 120.0 . . ?
C38 C33 C30 130.7(11) . . ?
C33 C34 C35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 C39 120.0(7) . . ?
C37 C36 C39 120.0(7) . . ?
C36 C37 C38 120.0 . . ?
C37 C38 C33 120.0 . . ?
N16 C38 C33 117.8(9) . . ?
N16 C38 C37 119.3(9) . . ?
O9 C39 C36 116.6(12) . . ?
O10 C39 O9 124.4(17) . . ?
O10 C39 C36 119.1(13) . . ?
N14 C40 N13 112.7(12) . . ?

_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 -0.707 -0.974 -0.851 3620.6 870.2 ?

_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 3.130
_oxdiff_exptl_absorpt_empirical_full_min 0.585
####################################################################### 
# 
# 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_15_HCHO_JNU_101
_database_code_depnum_ccdc_archive 'CCDC 2081104'
loop_
_audit_author_name
_audit_author_address
'yubai wei'
;Jinan university
China
;
_audit_update_record             
;
2021-08-11 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H50 N30 O15 Zn6'
_chemical_formula_weight         1895.58

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

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

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

_cell_length_a                   20.7798(4)
_cell_length_b                   15.2345(2)
_cell_length_c                   21.6564(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.144(2)
_cell_angle_gamma                90
_cell_volume                     6845.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    10823
_cell_measurement_theta_min      4.0670
_cell_measurement_theta_max      69.9610

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.920
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.562
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.39744
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            33429
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.082
_diffrn_reflns_theta_max         70.936
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             12586
_reflns_number_gt                7150
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.2000P)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         12586
_refine_ls_number_parameters     582
_refine_ls_number_restraints     322
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.2925
_refine_ls_wR_factor_gt          0.2611
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.54336(3) 0.87612(3) 0.31587(3) 0.1087(3) Uani 1 1 d . . . . .
Zn2 Zn 0.67528(3) 0.00472(4) 0.54414(3) 0.1069(3) Uani 1 1 d . . . . .
Zn3 Zn 0.72566(4) 0.17771(5) 0.49469(4) 0.1263(3) Uani 1 1 d . . . . .
O1 O 0.500000 0.9406(2) 0.250000 0.1043(12) Uani 1 2 d S T P . .
O2 O 0.6394(2) 0.81963(19) 0.23308(19) 0.1276(12) Uani 1 1 d . . . . .
O3 O 0.5697(2) 0.7584(2) 0.2935(2) 0.1249(11) Uani 1 1 d . . . . .
N1 N 0.6521(2) 0.0010(2) 0.4533(2) 0.1052(11) Uani 1 1 d . . . . .
N2 N 0.6141(2) 0.0904(2) 0.57868(17) 0.1001(10) Uani 1 1 d . . . . .
N3 N 0.6108(2) -0.0589(2) 0.3630(2) 0.1099(12) Uani 1 1 d . . . . .
N4 N 0.5256(2) 0.1406(2) 0.62375(19) 0.1062(11) Uani 1 1 d . . . . .
O4 O 0.75303(18) 0.0785(3) 0.5466(2) 0.1440(14) Uani 1 1 d . . . . .
N5 N 0.6551(3) 0.0155(3) 0.2398(2) 0.1328(17) Uani 1 1 d . . . . .
H5A H 0.666966 0.042425 0.207397 0.159 Uiso 1 1 calc R U . . .
H5B H 0.633461 -0.032458 0.236057 0.159 Uiso 1 1 calc R U . . .
N6 N 0.7071(2) 0.1255(3) 0.4100(2) 0.1182(13) Uani 1 1 d . . . . .
O5 O 0.7801(8) 0.2711(12) 0.4820(9) 0.152(5) Uani 0.5 1 d . U P A -1
N7 N 0.6454(3) 0.2254(2) 0.5273(2) 0.1274(15) Uani 1 1 d . . . . .
N8 N 0.7044(3) 0.1236(3) 0.2978(2) 0.1232(14) Uani 1 1 d . . . . .
C1 C 0.6063(3) 0.1776(3) 0.5638(2) 0.1031(14) Uani 1 1 d . . . . .
C2 C 0.6504(3) 0.0134(3) 0.3496(3) 0.1078(14) Uani 1 1 d . . . . .
C3 C 0.6153(3) -0.0608(3) 0.4237(3) 0.1135(16) Uani 1 1 d . . . . .
H3 H 0.593868 -0.103241 0.445667 0.136 Uiso 1 1 calc R U . . .
C4 C 0.6139(3) 0.7543(3) 0.2527(3) 0.1147(15) Uani 1 1 d . . . . .
C5 C 0.5647(3) 0.0748(3) 0.6137(2) 0.1060(14) Uani 1 1 d . . . . .
H5 H 0.558105 0.019491 0.630493 0.127 Uiso 1 1 calc R U . . .
C6 C 0.6725(2) 0.0497(3) 0.4044(3) 0.1058(14) Uani 1 1 d . . . . .
C7 C 0.5538(3) 0.2095(3) 0.5912(2) 0.1123(15) Uani 1 1 d . . . . .
N9 N 0.7516(3) 0.2372(3) 0.3532(3) 0.156(2) Uani 1 1 d . . . . .
H9 H 0.762585 0.261325 0.388067 0.187 Uiso 1 1 calc R U . . .
O6 O 0.6895(3) 0.0871(3) 0.1173(3) 0.200(3) Uani 1 1 d D . . . .
C8 C 0.6702(3) 0.0479(3) 0.2952(3) 0.1139(15) Uani 1 1 d . . . . .
C9 C 0.6299(3) 0.6635(3) 0.2333(3) 0.1186(16) Uani 1 1 d . . . . .
N10 N 0.5722(4) 0.3451(3) 0.5463(3) 0.170(3) Uani 1 1 d . . . . .
C10 C 0.5365(4) 0.2976(4) 0.5814(3) 0.141(2) Uani 1 1 d . . . . .
N11 N 0.4851(4) 0.3356(4) 0.6054(4) 0.202(3) Uani 1 1 d . . . . .
H11A H 0.476456 0.389775 0.597582 0.242 Uiso 1 1 calc R U . . .
H11B H 0.460958 0.305695 0.628579 0.242 Uiso 1 1 calc R U . . .
C11 C 0.7199(3) 0.1585(3) 0.3537(3) 0.1257(18) Uani 1 1 d . . . . .
C12 C 0.6673(5) 0.6508(4) 0.1861(4) 0.162(3) Uani 1 1 d . . . . .
H12 H 0.683702 0.699108 0.165903 0.195 Uiso 1 1 calc R U . . .
C13 C 0.6226(5) 0.3128(4) 0.5223(4) 0.160(3) Uani 1 1 d . . . . .
N12 N 0.6579(5) 0.3630(4) 0.4861(4) 0.226(4) Uani 1 1 d . . . . .
H12A H 0.647063 0.416670 0.478921 0.272 Uiso 1 1 calc R U . . .
H12B H 0.691475 0.341508 0.470086 0.272 Uiso 1 1 calc R U . . .
C14 C 0.6694(4) 0.4034(2) 0.1721(2) 0.190(4) Uani 1 1 d G . . . .
C15 C 0.6884(3) 0.3313(3) 0.2080(2) 0.164(3) Uani 1 1 d G . . . .
C16 C 0.6920(3) 0.2487(2) 0.1811(2) 0.176(3) Uani 1 1 d DG . . . .
H16 H 0.704667 0.200532 0.205144 0.211 Uiso 1 1 calc R U . . .
C17 C 0.6765(4) 0.2382(2) 0.1183(2) 0.187(4) Uani 1 1 d DG . . . .
C18 C 0.6575(6) 0.3103(3) 0.0824(2) 0.370(15) Uani 1 1 d DG . . . .
H18 H 0.647215 0.303259 0.040328 0.444 Uiso 1 1 calc R U . . .
C19 C 0.6540(5) 0.3928(3) 0.1093(2) 0.348(13) Uani 1 1 d G . . . .
H19 H 0.641243 0.441058 0.085256 0.417 Uiso 1 1 calc R U . . .
C20 C 0.6602(5) 0.4956(3) 0.1951(4) 0.167(3) Uani 1 1 d . . . . .
C21 C 0.6824(5) 0.5665(4) 0.1662(3) 0.173(3) Uani 1 1 d . . . . .
H21 H 0.708078 0.559295 0.132653 0.208 Uiso 1 1 calc R U . . .
C22 C 0.7673(6) 0.2815(6) 0.2981(4) 0.194(4) Uani 1 1 d . . . . .
H22A H 0.780025 0.239462 0.267451 0.233 Uiso 1 1 calc R U . . .
H22B H 0.802731 0.321813 0.306794 0.233 Uiso 1 1 calc R U . . .
N13 N 0.7049(5) 0.3337(4) 0.2731(4) 0.181(3) Uani 1 1 d . . . . .
C23 C 0.6109(5) 0.5925(4) 0.2657(4) 0.186(3) Uani 1 1 d . . . . .
H23 H 0.584752 0.601513 0.298615 0.223 Uiso 1 1 calc R U . . .
C24 C 0.6291(5) 0.5057(4) 0.2517(5) 0.179(4) Uani 1 1 d . . . . .
O7 O 0.7816(7) 0.2900(9) 0.5801(5) 0.176(4) Uani 0.5 1 d . U P A -1
N14 N 0.6189(7) 0.4370(5) 0.2861(6) 0.291(7) Uani 1 1 d D . . . .
H14 H 0.579475 0.423522 0.291567 0.349 Uiso 1 1 calc R U . . .
C25 C 0.7956(8) 0.3188(12) 0.5300(8) 0.153(4) Uani 0.5 1 d . U P A -1
C26 C 0.6662(10) 0.3836(8) 0.3146(6) 0.319(11) Uani 1 1 d D . . . .
H26A H 0.645450 0.342817 0.341516 0.382 Uiso 1 1 calc R U . . .
H26B H 0.694791 0.420245 0.340408 0.382 Uiso 1 1 calc R U . . .
C27 C 0.8444(5) 0.3914(8) 0.5277(6) 0.192(5) Uani 0.5 1 d G U P A -1
C28 C 0.8649(6) 0.4396(8) 0.5796(5) 0.224(6) Uani 0.5 1 d DG U P A -1
H28 H 0.842935 0.435121 0.615785 0.269 Uiso 0.5 1 calc R U P A -1
C29 C 0.9182(6) 0.4944(7) 0.5775(5) 0.253(6) Uani 0.5 1 d DG U P A -1
C30 C 0.9510(5) 0.5011(6) 0.5235(6) 0.265(6) Uani 0.5 1 d DG U P A -1
C31 C 0.9305(7) 0.4529(9) 0.4715(5) 0.249(6) Uani 0.5 1 d DG U P A -1
H31 H 0.952390 0.457361 0.435364 0.299 Uiso 0.5 1 calc R U P A -1
C32 C 0.8771(7) 0.3981(10) 0.4736(5) 0.204(6) Uani 0.5 1 d G U P A -1
H32 H 0.863411 0.365879 0.438897 0.245 Uiso 0.5 1 calc R U P A -1
C33 C 0.6807(2) 0.1489(5) 0.0910(4) 0.178(3) Uani 1 1 d D . . . .
O8 O 0.6736(7) 0.1458(6) 0.0342(5) 0.458(15) Uani 1 1 d D . . . .
O9 O 1.2130(9) 0.7262(11) 0.5207(9) 0.185(7) Uani 0.5 1 d D U P A -1
O10 O 1.1659(11) 0.7648(18) 0.4300(9) 0.353(13) Uani 0.5 1 d D U P A -1
C34 C 1.1688(8) 0.7232(10) 0.4807(8) 0.270(8) Uani 0.5 1 d D U P A -1
C35 C 1.0646(6) 0.5530(9) 0.5531(6) 0.293(7) Uani 0.5 1 d DG U P A -1
C36 C 1.0087(5) 0.5567(7) 0.5148(6) 0.280(7) Uani 0.5 1 d DG U P A -1
C37 C 1.0047(5) 0.6147(9) 0.4652(7) 0.282(7) Uani 0.5 1 d DG U P A -1
H37 H 0.967310 0.617186 0.439566 0.338 Uiso 0.5 1 calc R U P A -1
C38 C 1.0565(6) 0.6689(9) 0.4538(6) 0.283(8) Uani 0.5 1 d DG U P A -1
H38 H 1.053799 0.707742 0.420625 0.340 Uiso 0.5 1 calc R U P A -1
C39 C 1.1124(5) 0.6652(7) 0.4921(6) 0.267(7) Uani 0.5 1 d DG U P A -1
C40 C 1.1164(6) 0.6072(9) 0.5417(7) 0.276(8) Uani 0.5 1 d DG U P A -1
H40 H 1.153789 0.604745 0.567315 0.332 Uiso 0.5 1 calc R U P A -1
N15 N 0.9393(10) 0.5447(11) 0.6323(8) 0.322(11) Uani 0.5 1 d D U P A -1
H15A H 0.972175 0.578816 0.631289 0.386 Uiso 0.5 1 calc R U P A -1
H15B H 0.918755 0.540308 0.665595 0.386 Uiso 0.5 1 calc R U P A -1
N16 N 1.0680(11) 0.4933(14) 0.6037(10) 0.337(13) Uani 0.5 1 d D U P A -1
H16A H 1.035660 0.460012 0.610380 0.405 Uiso 0.5 1 calc R U P A -1
H16B H 1.102339 0.490524 0.627640 0.405 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9159(19) . ?
Zn1 O3 1.944(3) . ?
Zn1 N3 1.957(4) 1_565 ?
Zn1 N4 2.009(4) 3_666 ?
Zn2 O4 1.966(4) . ?
Zn2 N2 1.997(4) . ?
Zn2 N1 2.001(5) . ?
Zn2 O6 2.121(5) 4_556 ?
Zn2 O8 2.304(10) 4_556 ?
Zn2 C33 2.551(6) 4_556 ?
Zn2 Zn3 3.0514(8) . ?
Zn3 O5 1.849(16) . ?
Zn3 O4 1.950(4) . ?
Zn3 N7 1.985(6) . ?
Zn3 N6 2.018(5) . ?
O2 C4 1.216(6) . ?
O3 C4 1.310(7) . ?
N1 C3 1.351(6) . ?
N1 C6 1.379(6) . ?
N2 C5 1.331(6) . ?
N2 C1 1.374(5) . ?
N3 C3 1.314(7) . ?
N3 C2 1.415(5) . ?
N4 C5 1.316(6) . ?
N4 C7 1.410(6) . ?
N5 C8 1.319(7) . ?
N6 C11 1.357(7) . ?
N6 C6 1.363(5) . ?
O5 C25 1.30(2) . ?
N7 C1 1.373(6) . ?
N7 C13 1.416(9) . ?
N8 C11 1.345(7) . ?
N8 C8 1.355(6) . ?
C1 C7 1.358(8) . ?
C2 C6 1.366(7) . ?
C2 C8 1.372(7) . ?
C4 C9 1.489(6) . ?
C7 C10 1.404(8) . ?
N9 C11 1.369(6) . ?
N9 C22 1.423(9) . ?
O6 C33 1.109(8) . ?
C9 C12 1.333(9) . ?
C9 C23 1.359(9) . ?
N10 C13 1.291(10) . ?
N10 C10 1.310(8) . ?
C10 N11 1.342(9) . ?
C12 C21 1.396(9) . ?
C13 N12 1.342(8) . ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C14 C20 1.507(6) . ?
C15 C16 1.3900 . ?
C15 N13 1.433(10) . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C17 C33 1.488(7) . ?
C18 C19 1.3900 . ?
C20 C21 1.343(10) . ?
C20 C24 1.424(11) . ?
C22 N13 1.591(13) . ?
N13 C26 1.452(14) . ?
C23 C24 1.413(9) . ?
C24 N14 1.308(11) . ?
O7 C25 1.220(18) . ?
N14 C26 1.392(14) . ?
C25 C27 1.503(17) . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C29 C30 1.3900 . ?
C29 N15 1.460(15) . ?
C30 C31 1.3900 . ?
C30 C36 1.490(8) . ?
C31 C32 1.3900 . ?
C33 O8 1.233(10) . ?
O9 C34 1.228(15) . ?
O10 C34 1.266(15) . ?
C34 C39 1.500(15) . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C35 N16 1.424(16) . ?
C36 C37 1.3900 . ?
C37 C38 1.3900 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O3 114.49(15) . . ?
O1 Zn1 N3 115.04(15) . 1_565 ?
O3 Zn1 N3 113.16(18) . 1_565 ?
O1 Zn1 N4 103.09(13) . 3_666 ?
O3 Zn1 N4 105.42(16) . 3_666 ?
N3 Zn1 N4 103.94(17) 1_565 3_666 ?
O4 Zn2 N2 98.94(19) . . ?
O4 Zn2 N1 101.34(17) . . ?
N2 Zn2 N1 105.26(17) . . ?
O4 Zn2 O6 106.0(2) . 4_556 ?
N2 Zn2 O6 102.53(17) . 4_556 ?
N1 Zn2 O6 137.0(2) . 4_556 ?
O4 Zn2 O8 125.4(4) . 4_556 ?
N2 Zn2 O8 132.8(4) . 4_556 ?
N1 Zn2 O8 83.0(3) . 4_556 ?
O6 Zn2 O8 54.1(3) 4_556 4_556 ?
O4 Zn2 C33 119.65(18) . 4_556 ?
N2 Zn2 C33 117.77(18) . 4_556 ?
N1 Zn2 C33 111.6(2) . 4_556 ?
O6 Zn2 C33 25.4(2) 4_556 4_556 ?
O8 Zn2 C33 28.9(2) 4_556 4_556 ?
O4 Zn2 Zn3 38.64(12) . . ?
N2 Zn2 Zn3 78.74(10) . . ?
N1 Zn2 Zn3 75.43(9) . . ?
O6 Zn2 Zn3 142.7(2) 4_556 . ?
O8 Zn2 Zn3 146.2(3) 4_556 . ?
C33 Zn2 Zn3 157.42(12) 4_556 . ?
O5 Zn3 O4 121.4(5) . . ?
O5 Zn3 N7 107.7(7) . . ?
O4 Zn3 N7 107.62(18) . . ?
O5 Zn3 N6 104.8(6) . . ?
O4 Zn3 N6 104.7(2) . . ?
N7 Zn3 N6 110.2(2) . . ?
O5 Zn3 Zn2 160.4(5) . . ?
O4 Zn3 Zn2 39.01(11) . . ?
N7 Zn3 Zn2 83.10(10) . . ?
N6 Zn3 Zn2 85.79(11) . . ?
Zn1 O1 Zn1 118.31(18) . 2_655 ?
C4 O3 Zn1 115.4(3) . . ?
C3 N1 C6 101.6(4) . . ?
C3 N1 Zn2 125.8(3) . . ?
C6 N1 Zn2 132.2(3) . . ?
C5 N2 C1 102.9(4) . . ?
C5 N2 Zn2 128.6(3) . . ?
C1 N2 Zn2 127.8(3) . . ?
C3 N3 C2 102.3(4) . . ?
C3 N3 Zn1 121.4(3) . 1_545 ?
C2 N3 Zn1 134.0(4) . 1_545 ?
C5 N4 C7 102.0(4) . . ?
C5 N4 Zn1 118.7(3) . 3_666 ?
C7 N4 Zn1 138.7(4) . 3_666 ?
Zn3 O4 Zn2 102.35(18) . . ?
C11 N6 C6 111.3(5) . . ?
C11 N6 Zn3 129.3(3) . . ?
C6 N6 Zn3 119.2(4) . . ?
C25 O5 Zn3 116.0(14) . . ?
C1 N7 C13 109.8(5) . . ?
C1 N7 Zn3 123.1(3) . . ?
C13 N7 Zn3 126.9(4) . . ?
C11 N8 C8 118.2(4) . . ?
C7 C1 N7 125.1(4) . . ?
C7 C1 N2 109.3(4) . . ?
N7 C1 N2 125.6(5) . . ?
C6 C2 C8 119.2(4) . . ?
C6 C2 N3 107.9(4) . . ?
C8 C2 N3 132.8(5) . . ?
N3 C3 N1 117.8(4) . . ?
O2 C4 O3 122.1(4) . . ?
O2 C4 C9 123.6(6) . . ?
O3 C4 C9 114.3(5) . . ?
N4 C5 N2 117.3(4) . . ?
N6 C6 C2 124.8(5) . . ?
N6 C6 N1 124.8(5) . . ?
C2 C6 N1 110.3(4) . . ?
C1 C7 C10 118.9(5) . . ?
C1 C7 N4 108.5(4) . . ?
C10 C7 N4 132.6(6) . . ?
C11 N9 C22 123.7(6) . . ?
C33 O6 Zn2 99.5(5) . 4 ?
N5 C8 N8 117.0(5) . . ?
N5 C8 C2 124.8(5) . . ?
N8 C8 C2 118.1(5) . . ?
C12 C9 C23 118.6(5) . . ?
C12 C9 C4 120.0(5) . . ?
C23 C9 C4 121.1(6) . . ?
C13 N10 C10 121.4(6) . . ?
N10 C10 N11 118.3(6) . . ?
N10 C10 C7 117.8(7) . . ?
N11 C10 C7 123.9(6) . . ?
N8 C11 N6 127.8(4) . . ?
N8 C11 N9 115.4(5) . . ?
N6 C11 N9 116.8(6) . . ?
C9 C12 C21 121.4(6) . . ?
N10 C13 N12 120.0(7) . . ?
N10 C13 N7 127.0(5) . . ?
N12 C13 N7 112.9(8) . . ?
C15 C14 C19 120.0 . . ?
C15 C14 C20 126.1(4) . . ?
C19 C14 C20 113.8(4) . . ?
C16 C15 C14 120.0 . . ?
C16 C15 N13 114.9(4) . . ?
C14 C15 N13 125.1(4) . . ?
C15 C16 C17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C33 118.6(4) . . ?
C18 C17 C33 121.4(4) . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C14 120.0 . . ?
C21 C20 C24 119.9(5) . . ?
C21 C20 C14 122.8(7) . . ?
C24 C20 C14 117.1(6) . . ?
C20 C21 C12 120.4(7) . . ?
N9 C22 N13 107.6(9) . . ?
C15 N13 C26 120.7(10) . . ?
C15 N13 C22 117.9(6) . . ?
C26 N13 C22 121.3(10) . . ?
C9 C23 C24 123.0(7) . . ?
N14 C24 C23 125.0(8) . . ?
N14 C24 C20 119.9(6) . . ?
C23 C24 C20 115.1(6) . . ?
C24 N14 C26 126.0(13) . . ?
O7 C25 O5 116.8(15) . . ?
O7 C25 C27 119.3(14) . . ?
O5 C25 C27 121.6(14) . . ?
N14 C26 N13 115.6(10) . . ?
C28 C27 C32 120.0 . . ?
C28 C27 C25 122.6(9) . . ?
C32 C27 C25 116.4(9) . . ?
C29 C28 C27 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 N15 120.5(7) . . ?
C28 C29 N15 119.5(7) . . ?
C29 C30 C31 120.0 . . ?
C29 C30 C36 125.7(5) . . ?
C31 C30 C36 114.3(5) . . ?
C32 C31 C30 120.0 . . ?
C31 C32 C27 120.0 . . ?
O6 C33 O8 119.1(7) . . ?
O6 C33 C17 125.8(7) . . ?
O8 C33 C17 115.1(7) . . ?
O6 C33 Zn2 55.1(4) . 4 ?
O8 C33 Zn2 64.4(5) . 4 ?
C17 C33 Zn2 174.1(4) . 4 ?
C33 O8 Zn2 86.8(6) . 4 ?
O9 C34 O10 126.3(15) . . ?
O9 C34 C39 117.8(11) . . ?
O10 C34 C39 115.9(12) . . ?
C36 C35 C40 120.0 . . ?
C36 C35 N16 119.3(7) . . ?
C40 C35 N16 120.7(7) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 C30 116.4(5) . . ?
C35 C36 C30 123.6(5) . . ?
C36 C37 C38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C38 C39 C40 120.0 . . ?
C38 C39 C34 120.9(6) . . ?
C40 C39 C34 119.1(6) . . ?
C39 C40 C35 120.0 . . ?

_refine_diff_density_max         0.881
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.086


