# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_YL2_58_1C
_database_code_depnum_ccdc_archive 'CCDC 1984426'
loop_
_audit_author_name
_audit_author_address
'Hao Wang'
;Shenzhen Polytechnic
China
;
_audit_update_record             
;
2020-02-17 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H34 N2 O13 Zn3'
_chemical_formula_iupac          ?
_chemical_formula_weight         898.76

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8105(2)
_cell_length_b                   11.8159(2)
_cell_length_c                   14.7854(3)
_cell_angle_alpha                81.7630(10)
_cell_angle_beta                 69.7180(10)
_cell_angle_gamma                73.4520(10)
_cell_volume                     1852.96(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9804
_cell_measurement_theta_min      3.9075
_cell_measurement_theta_max      72.3886
_cell_measurement_temperature    173.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916

_exptl_absorpt_coefficient_mu    2.852
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
'TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1'
_exptl_absorpt_correction_T_min  0.6739
_exptl_absorpt_correction_T_max  0.7535

_exptl_special_details           
;
;

_diffrn_ambient_temperature      173.(2)

_diffrn_source                   'Ius 3.0'
_diffrn_source_type              microfocus

_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  mulilayer

_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON II'
_diffrn_measurement_method       'omega and phi scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            7200
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_theta_min         3.91
_diffrn_reflns_theta_max         72.46
_diffrn_reflns_theta_full        72.46
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;

Refined as a 2-component twin.
;

_reflns_number_total             7200
_reflns_number_gt                6802
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_gt          0.1038
_refine_ls_wR_factor_ref         0.1065
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.049
_refine_ls_number_reflns         7200
_refine_ls_number_parameters     550
_refine_ls_number_restraints     265
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²+1.8915P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.489
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.38A (Bruker Nano, Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker Nano, Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.21837(4) 1.06192(4) 1.01680(3) 0.02430(11) Uani d . . . 1.0 . .
N N1 0.6242(4) -0.3885(3) 1.0118(3) 0.0577(10) Uani d . . . 1.0 . .
O O1 0.3802(2) 0.98843(18) 1.03348(15) 0.0205(4) Uani d . . . 1.0 . .
H H1A 0.379877 0.918556 1.048583 0.031 Uiso d U . R 1.0 . .
C C1 -0.0196(2) 0.8169(4) 0.8269(3) 0.0364(8) Uani d U . D 1.0 . .
Zn Zn3 0.51361(4) -0.03528(4) 0.89752(3) 0.02149(11) Uani d . . . 1.0 . .
O O3 0.0539(5) 0.8492(10) 0.8568(6) 0.051(2) Uani d U P D 0.68(2) A 1
O O3A 0.0414(12) 0.7968(18) 0.8854(9) 0.047(3) Uani d U P D 0.32(2) A 2
C C3 0.1689(3) 0.7064(3) 0.7055(2) 0.0297(7) Uani d . . . 1.0 . .
H H3 0.215959 0.72171 0.740906 0.036 Uiso calc U . R 1.0 . .
Zn Zn2 0.09158(4) 0.87214(4) 0.97434(3) 0.02211(11) Uani d . . . 1.0 . .
O O2 0.10024(19) 1.04222(19) 0.95693(14) 0.0216(4) Uani d . . . 1.0 . .
H H2A 0.125745 1.062051 0.900283 0.032 Uiso d U . R 1.0 . .
C C2 0.0404(3) 0.7511(3) 0.7351(2) 0.0284(7) Uani d . . . 1.0 . .
C C4 0.2291(3) 0.6396(3) 0.6246(2) 0.0249(7) Uani d . . . 1.0 . .
H H4 0.316848 0.607107 0.606183 0.03 Uiso calc U . R 1.0 . .
O O4 -0.1372(2) 0.8477(2) 0.86091(16) 0.0263(5) Uani d . . D 1.0 . .
C C5 0.1616(3) 0.6199(3) 0.5700(2) 0.0202(6) Uani d . . . 1.0 . .
O O5 0.2590(2) 0.1945(2) 0.91550(16) 0.0301(5) Uani d . . . 1.0 . .
C C6 0.0331(3) 0.6699(3) 0.5979(2) 0.0229(6) Uani d . . . 1.0 . .
H H6 -0.013251 0.66023 0.559644 0.027 Uiso calc U . R 1.0 . .
O O6 0.4652(2) 0.1338(2) 0.84045(17) 0.0313(5) Uani d . . . 1.0 . .
C C7 -0.0282(3) 0.7335(3) 0.6809(2) 0.0264(7) Uani d . . . 1.0 . .
H H7 -0.116169 0.764604 0.700436 0.032 Uiso calc U . R 1.0 . .
O O7 0.1713(3) 0.8957(2) 0.1134(2) 0.0453(7) Uani d . . . 1.0 . .
O O8 0.0947(2) 0.7571(2) 0.08901(18) 0.0344(6) Uani d . . . 1.0 . .
C C8 0.2260(3) 0.5475(3) 0.4833(2) 0.0189(6) Uani d . . . 1.0 . .
O O9 0.7271(2) 0.2090(2) 0.10489(17) 0.0306(5) Uani d . . . 1.0 . .
C C9 0.2053(3) 0.6085(3) 0.3926(2) 0.0186(6) Uani d . . . 1.0 . .
C C11 0.2071(3) 0.7818(3) 0.2828(2) 0.0272(7) Uani d . . . 1.0 . .
H H11 0.224036 0.85726 0.264758 0.033 Uiso calc U . R 1.0 . .
O O11 0.6747(2) -0.0763(2) 0.77869(17) 0.0352(6) Uani d . . . 1.0 . .
H H11B 0.692332 -0.042672 0.721689 0.053 Uiso d U . R 1.0 . .
H H11A 0.736931 -0.094072 0.792989 0.053 Uiso d U . R 1.0 . .
C C10 0.2234(3) 0.7224(3) 0.3666(2) 0.0250(6) Uani d . . . 1.0 . .
H H10 0.247398 0.759512 0.407482 0.03 Uiso calc U . R 1.0 . .
O O10 0.6249(2) 0.0665(2) 0.14897(19) 0.0311(5) Uani d . . . 1.0 . .
C C12 0.1658(3) 0.7311(3) 0.2247(2) 0.0229(6) Uani d . . . 1.0 . .
O O12 0.5473(3) -0.2154(2) 0.9453(2) 0.0371(6) Uani d . . . 1.0 . .
C C13 0.1451(3) 0.6192(3) 0.2503(2) 0.0257(7) Uani d . . . 1.0 . .
H H13 0.116105 0.584495 0.211272 0.031 Uiso calc U . R 1.0 . .
C C14 0.1664(3) 0.5577(3) 0.3326(2) 0.0237(6) Uani d . . . 1.0 . .
H H14 0.154428 0.480208 0.348358 0.028 Uiso calc U . R 1.0 . .
C C15 0.1434(3) 0.7995(3) 0.1359(2) 0.0288(7) Uani d . . . 1.0 . .
C C16 0.2999(3) 0.4378(3) 0.4866(2) 0.0192(6) Uani d . . . 1.0 . .
C C19 0.2211(3) 0.3079(3) 0.7450(2) 0.0284(7) Uani d . . . 1.0 . .
H H19 0.14919 0.302807 0.798668 0.034 Uiso calc U . R 1.0 . .
C C18 0.2077(3) 0.3658(3) 0.6592(2) 0.0266(7) Uani d . . . 1.0 . .
H H18 0.126505 0.399714 0.654794 0.032 Uiso calc U . R 1.0 . .
C C17 0.3119(3) 0.3748(3) 0.5794(2) 0.0209(6) Uani d . . . 1.0 . .
C C20 0.3396(3) 0.2574(3) 0.7526(2) 0.0232(6) Uani d . . . 1.0 . .
C C21 0.4442(3) 0.2636(3) 0.6722(2) 0.0262(7) Uani d . . . 1.0 . .
H H21 0.525463 0.22747 0.675891 0.031 Uiso calc U . R 1.0 . .
C C22 0.4302(3) 0.3218(3) 0.5875(2) 0.0259(7) Uani d . . . 1.0 . .
H H22 0.502265 0.325972 0.533708 0.031 Uiso calc U . R 1.0 . .
C C23 0.3565(3) 0.1898(3) 0.8436(2) 0.0243(6) Uani d . . . 1.0 . .
C C24 0.3810(3) 0.3714(3) 0.3989(2) 0.0188(6) Uani d . . . 1.0 . .
C C25 0.3828(3) 0.2539(3) 0.3937(2) 0.0252(6) Uani d . . . 1.0 . .
H H25 0.328204 0.217797 0.445317 0.03 Uiso calc U . R 1.0 . .
C C26 0.4617(3) 0.1891(3) 0.3157(2) 0.0255(6) Uani d . . . 1.0 . .
H H26 0.459607 0.109868 0.313156 0.031 Uiso calc U . R 1.0 . .
C C27 0.5451(3) 0.2394(3) 0.2401(2) 0.0227(6) Uani d . . . 1.0 . .
C C28 0.5451(3) 0.3561(3) 0.2447(2) 0.0232(6) Uani d . . . 1.0 . .
H H28 0.601651 0.391122 0.19387 0.028 Uiso calc U . R 1.0 . .
C C29 0.4633(3) 0.4223(3) 0.3229(2) 0.0219(6) Uani d . . . 1.0 . .
H H29 0.463455 0.502316 0.32461 0.026 Uiso calc U . R 1.0 . .
C C30 0.6385(3) 0.1665(3) 0.1574(2) 0.0236(6) Uani d . . . 1.0 . .
C C31 0.6351(4) -0.2950(4) 0.9503(3) 0.0452(10) Uani d . . . 1.0 . .
H H31 0.715863 -0.291079 0.908467 0.054 Uiso calc U . R 1.0 . .
C C32 0.4978(6) -0.3921(5) 1.0797(5) 0.0732(17) Uani d . . . 1.0 . .
H H32A 0.483696 -0.469842 1.079267 0.11 Uiso calc U . R 1.0 . .
H H32B 0.434399 -0.330785 1.059302 0.11 Uiso calc U . R 1.0 . .
H H32C 0.492097 -0.378054 1.145006 0.11 Uiso calc U . R 1.0 . .
C C33 0.7376(6) -0.4769(5) 1.0235(6) 0.085(2) Uani d . . . 1.0 . .
H H33A 0.730111 -0.556825 1.021107 0.128 Uiso calc U . R 1.0 . .
H H33B 0.745586 -0.46823 1.085795 0.128 Uiso calc U . R 1.0 . .
H H33C 0.811675 -0.463701 0.971266 0.128 Uiso calc U . R 1.0 . .
C C1_1 0.7059(9) 0.0267(8) 0.5182(6) 0.0516(18) Uani d U P D 0.544(7) B 1
H H1_1 0.621586 0.067226 0.52499 0.062 Uiso calc U P R 0.544(7) B 1
O O1_1 0.7497(10) 0.0113(13) 0.5917(8) 0.060(3) Uani d U P D 0.544(7) B 1
N N1_1 0.7841(12) -0.016(2) 0.4351(8) 0.045(2) Uani d U P D 0.544(7) B 1
C C2_1 0.7502(12) -0.0094(11) 0.3494(8) 0.074(3) Uani d U P D 0.544(7) B 1
H H2A_1 0.796153 0.039835 0.299121 0.112 Uiso calc U P R 0.544(7) B 1
H H2B_1 0.660385 0.025793 0.364232 0.112 Uiso calc U P R 0.544(7) B 1
H H2C_1 0.771169 -0.088902 0.326416 0.112 Uiso calc U P R 0.544(7) B 1
C C3_1 0.9116(10) -0.0722(13) 0.4231(10) 0.088(3) Uani d U P D 0.544(7) B 1
H H3A_1 0.963157 -0.051646 0.358286 0.132 Uiso calc U P R 0.544(7) B 1
H H3B_1 0.9234 -0.158095 0.431172 0.132 Uiso calc U P R 0.544(7) B 1
H H3C_1 0.936267 -0.04527 0.47147 0.132 Uiso calc U P R 0.544(7) B 1
C C1A_1 0.8060(10) -0.0229(9) 0.5238(7) 0.052(2) Uani d U P D 0.456(7) B 2
H H1A_1 0.882969 -0.062449 0.534275 0.062 Uiso calc U P R 0.456(7) B 2
O O1A_1 0.7062(10) 0.0302(13) 0.5954(8) 0.044(2) Uani d U P D 0.456(7) B 2
N N1A_1 0.7921(14) -0.017(3) 0.4386(10) 0.046(2) Uani d U P D 0.456(7) B 2
C C2A_1 0.8935(14) -0.0687(14) 0.3572(11) 0.088(4) Uani d U P D 0.456(7) B 2
H H2AA_1 0.879896 -0.028863 0.297587 0.131 Uiso calc U P R 0.456(7) B 2
H H2AB_1 0.898424 -0.152909 0.357523 0.131 Uiso calc U P R 0.456(7) B 2
H H2AC_1 0.971682 -0.059378 0.360778 0.131 Uiso calc U P R 0.456(7) B 2
C C3A_1 0.6739(12) 0.0325(13) 0.4255(10) 0.074(3) Uani d U P D 0.456(7) B 2
H H3AA_1 0.65602 -0.02246 0.391635 0.111 Uiso calc U P R 0.456(7) B 2
H H3AB_1 0.674861 0.107325 0.387218 0.111 Uiso calc U P R 0.456(7) B 2
H H3AC_1 0.609178 0.046888 0.488592 0.111 Uiso calc U P R 0.456(7) B 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 O1 . 1.946(2) ?
Zn1 O2 . 1.971(2) ?
Zn1 O4 2_577 2.024(2) ?
Zn1 O5 1_565 2.046(2) ?
Zn1 O7 1_556 2.339(3) ?
N1 C31 . 1.333(6) ?
N1 C32 . 1.491(7) ?
N1 C33 . 1.492(7) ?
O1 Zn3 1_565 2.078(2) ?
O1 Zn3 2_667 2.089(2) ?
O1 H1A . 0.8246 ?
C1 O3A . 1.264(3) ?
C1 O3 . 1.264(3) ?
C1 O4 . 1.264(3) ?
C1 C2 . 1.506(4) ?
Zn3 O6 . 2.057(2) ?
Zn3 O11 . 2.084(2) ?
Zn3 O12 . 2.114(2) ?
Zn3 O10 2_656 2.117(2) ?
Zn3 Zn3 2_657 3.1430(8) ?
O3 Zn2 . 2.008(6) ?
O3A Zn2 . 2.013(12) ?
C3 C4 . 1.386(4) ?
C3 C2 . 1.387(5) ?
C3 H3 . 0.95 ?
Zn2 O2 . 2.016(2) ?
Zn2 O8 1_556 2.019(2) ?
Zn2 O9 2_666 2.071(2) ?
Zn2 O2 2_577 2.141(2) ?
O2 H2A . 0.81 ?
C2 C7 . 1.391(5) ?
C4 C5 . 1.396(4) ?
C4 H4 . 0.95 ?
C5 C6 . 1.395(4) ?
C5 C8 . 1.491(4) ?
O5 C23 . 1.261(4) ?
C6 C7 . 1.390(4) ?
C6 H6 . 0.95 ?
O6 C23 . 1.254(4) ?
C7 H7 . 0.95 ?
O7 C15 . 1.241(5) ?
O8 C15 . 1.265(5) ?
C8 C16 . 1.346(4) ?
C8 C9 . 1.493(4) ?
O9 C30 . 1.255(4) ?
C9 C14 . 1.396(4) ?
C9 C10 . 1.401(4) ?
C11 C10 . 1.380(4) ?
C11 C12 . 1.393(5) ?
C11 H11 . 0.95 ?
O11 H11B . 0.8609 ?
O11 H11A . 0.797 ?
C10 H10 . 0.95 ?
O10 C30 . 1.266(4) ?
C12 C13 . 1.388(5) ?
C12 C15 . 1.505(4) ?
O12 C31 . 1.201(5) ?
C13 C14 . 1.389(4) ?
C13 H13 . 0.95 ?
C14 H14 . 0.95 ?
C16 C24 . 1.489(4) ?
C16 C17 . 1.495(4) ?
C19 C18 . 1.389(4) ?
C19 C20 . 1.394(5) ?
C19 H19 . 0.95 ?
C18 C17 . 1.396(4) ?
C18 H18 . 0.95 ?
C17 C22 . 1.399(4) ?
C20 C21 . 1.398(5) ?
C20 C23 . 1.508(4) ?
C21 C22 . 1.378(4) ?
C21 H21 . 0.95 ?
C22 H22 . 0.95 ?
C24 C25 . 1.396(4) ?
C24 C29 . 1.397(4) ?
C25 C26 . 1.373(5) ?
C25 H25 . 0.95 ?
C26 C27 . 1.398(5) ?
C26 H26 . 0.95 ?
C27 C28 . 1.391(5) ?
C27 C30 . 1.509(4) ?
C28 C29 . 1.391(4) ?
C28 H28 . 0.95 ?
C29 H29 . 0.95 ?
C31 H31 . 0.95 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C1_1 N1_1 . 1.322(11) ?
C1_1 O1_1 . 1.327(12) ?
C1_1 H1_1 . 0.95 ?
N1_1 C3_1 . 1.420(12) ?
N1_1 C2_1 . 1.440(11) ?
C2_1 H2A_1 . 0.98 ?
C2_1 H2B_1 . 0.98 ?
C2_1 H2C_1 . 0.98 ?
C3_1 H3A_1 . 0.98 ?
C3_1 H3B_1 . 0.98 ?
C3_1 H3C_1 . 0.98 ?
C1A_1 N1A_1 . 1.317(13) ?
C1A_1 O1A_1 . 1.344(12) ?
C1A_1 H1A_1 . 0.95 ?
N1A_1 C3A_1 . 1.421(13) ?
N1A_1 C2A_1 . 1.430(12) ?
C2A_1 H2AA_1 . 0.98 ?
C2A_1 H2AB_1 . 0.98 ?
C2A_1 H2AC_1 . 0.98 ?
C3A_1 H3AA_1 . 0.98 ?
C3A_1 H3AB_1 . 0.98 ?
C3A_1 H3AC_1 . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 Zn1 O2 . . 143.12(9) ?
O1 Zn1 O4 . 2_577 98.26(9) ?
O2 Zn1 O4 . 2_577 114.42(9) ?
O1 Zn1 O5 . 1_565 101.40(9) ?
O2 Zn1 O5 . 1_565 89.07(10) ?
O4 Zn1 O5 2_577 1_565 101.17(10) ?
O1 Zn1 O7 . 1_556 80.98(10) ?
O2 Zn1 O7 . 1_556 84.18(10) ?
O4 Zn1 O7 2_577 1_556 86.71(10) ?
O5 Zn1 O7 1_565 1_556 171.26(11) ?
C31 N1 C32 . . 118.3(4) ?
C31 N1 C33 . . 120.4(5) ?
C32 N1 C33 . . 120.5(4) ?
Zn1 O1 Zn3 . 1_565 108.16(9) ?
Zn1 O1 Zn3 . 2_667 134.20(11) ?
Zn3 O1 Zn3 1_565 2_667 97.93(9) ?
Zn1 O1 H1A . . 104.7 ?
Zn3 O1 H1A 1_565 . 98.1 ?
Zn3 O1 H1A 2_667 . 108.2 ?
O3A C1 O4 . . 117.9(7) ?
O3 C1 O4 . . 125.0(4) ?
O3A C1 C2 . . 117.0(6) ?
O3 C1 C2 . . 115.5(3) ?
O4 C1 C2 . . 118.8(2) ?
O6 Zn3 O1 . 1_545 97.71(9) ?
O6 Zn3 O11 . . 90.87(10) ?
O1 Zn3 O11 1_545 . 167.12(9) ?
O6 Zn3 O1 . 2_667 92.57(9) ?
O1 Zn3 O1 1_545 2_667 82.07(9) ?
O11 Zn3 O1 . 2_667 88.00(9) ?
O6 Zn3 O12 . . 171.43(11) ?
O1 Zn3 O12 1_545 . 83.57(9) ?
O11 Zn3 O12 . . 89.37(11) ?
O1 Zn3 O12 2_667 . 96.00(9) ?
O6 Zn3 O10 . 2_656 85.12(10) ?
O1 Zn3 O10 1_545 2_656 87.01(9) ?
O11 Zn3 O10 . 2_656 103.33(10) ?
O1 Zn3 O10 2_667 2_656 168.44(9) ?
O12 Zn3 O10 . 2_656 86.49(10) ?
O6 Zn3 Zn3 . 2_657 96.80(8) ?
O1 Zn3 Zn3 1_545 2_657 41.17(6) ?
O11 Zn3 Zn3 . 2_657 128.41(7) ?
O1 Zn3 Zn3 2_667 2_657 40.90(6) ?
O12 Zn3 Zn3 . 2_657 89.74(8) ?
O10 Zn3 Zn3 2_656 2_657 128.08(7) ?
C1 O3 Zn2 . . 144.9(6) ?
C1 O3A Zn2 . . 144.4(13) ?
C4 C3 C2 . . 120.5(3) ?
C4 C3 H3 . . 119.7 ?
C2 C3 H3 . . 119.7 ?
O3 Zn2 O2 . . 103.1(4) ?
O3A Zn2 O2 . . 123.1(6) ?
O3 Zn2 O8 . 1_556 127.0(4) ?
O2 Zn2 O8 . 1_556 129.45(10) ?
O3 Zn2 O9 . 2_666 83.45(17) ?
O2 Zn2 O9 . 2_666 100.25(9) ?
O8 Zn2 O9 1_556 2_666 92.80(10) ?
O3 Zn2 O2 . 2_577 90.92(17) ?
O2 Zn2 O2 . 2_577 79.77(9) ?
O8 Zn2 O2 1_556 2_577 91.58(9) ?
O9 Zn2 O2 2_666 2_577 174.23(9) ?
Zn1 O2 Zn2 . . 109.72(9) ?
Zn1 O2 Zn2 . 2_577 115.48(10) ?
Zn2 O2 Zn2 . 2_577 100.23(9) ?
Zn1 O2 H2A . . 106.9 ?
Zn2 O2 H2A . . 111.2 ?
Zn2 O2 H2A 2_577 . 113.2 ?
C3 C2 C7 . . 119.9(3) ?
C3 C2 C1 . . 117.6(3) ?
C7 C2 C1 . . 122.5(3) ?
C3 C4 C5 . . 120.3(3) ?
C3 C4 H4 . . 119.8 ?
C5 C4 H4 . . 119.8 ?
C1 O4 Zn1 . 2_577 119.0(2) ?
C6 C5 C4 . . 118.6(3) ?
C6 C5 C8 . . 120.9(3) ?
C4 C5 C8 . . 120.5(3) ?
C23 O5 Zn1 . 1_545 127.3(2) ?
C7 C6 C5 . . 121.1(3) ?
C7 C6 H6 . . 119.4 ?
C5 C6 H6 . . 119.4 ?
C23 O6 Zn3 . . 125.0(2) ?
C6 C7 C2 . . 119.4(3) ?
C6 C7 H7 . . 120.3 ?
C2 C7 H7 . . 120.3 ?
C15 O7 Zn1 . 1_554 158.5(3) ?
C15 O8 Zn2 . 1_554 104.3(2) ?
C16 C8 C5 . . 122.4(3) ?
C16 C8 C9 . . 123.2(3) ?
C5 C8 C9 . . 114.4(2) ?
C30 O9 Zn2 . 2_666 131.2(2) ?
C14 C9 C10 . . 118.1(3) ?
C14 C9 C8 . . 122.7(3) ?
C10 C9 C8 . . 119.2(3) ?
C10 C11 C12 . . 120.0(3) ?
C10 C11 H11 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
Zn3 O11 H11B . . 129.7 ?
Zn3 O11 H11A . . 112.8 ?
H11B O11 H11A . . 107.0 ?
C11 C10 C9 . . 121.3(3) ?
C11 C10 H10 . . 119.4 ?
C9 C10 H10 . . 119.4 ?
C30 O10 Zn3 . 2_656 126.3(2) ?
C13 C12 C11 . . 119.4(3) ?
C13 C12 C15 . . 121.4(3) ?
C11 C12 C15 . . 119.1(3) ?
C31 O12 Zn3 . . 137.7(3) ?
C12 C13 C14 . . 120.4(3) ?
C12 C13 H13 . . 119.8 ?
C14 C13 H13 . . 119.8 ?
C13 C14 C9 . . 120.7(3) ?
C13 C14 H14 . . 119.6 ?
C9 C14 H14 . . 119.6 ?
O7 C15 O8 . . 123.4(3) ?
O7 C15 C12 . . 118.3(3) ?
O8 C15 C12 . . 118.3(3) ?
C8 C16 C24 . . 123.3(3) ?
C8 C16 C17 . . 122.3(3) ?
C24 C16 C17 . . 114.4(2) ?
C18 C19 C20 . . 120.2(3) ?
C18 C19 H19 . . 119.9 ?
C20 C19 H19 . . 119.9 ?
C19 C18 C17 . . 121.0(3) ?
C19 C18 H18 . . 119.5 ?
C17 C18 H18 . . 119.5 ?
C18 C17 C22 . . 118.1(3) ?
C18 C17 C16 . . 122.0(3) ?
C22 C17 C16 . . 119.9(3) ?
C19 C20 C21 . . 119.0(3) ?
C19 C20 C23 . . 121.1(3) ?
C21 C20 C23 . . 119.7(3) ?
C22 C21 C20 . . 120.4(3) ?
C22 C21 H21 . . 119.8 ?
C20 C21 H21 . . 119.8 ?
C21 C22 C17 . . 121.2(3) ?
C21 C22 H22 . . 119.4 ?
C17 C22 H22 . . 119.4 ?
O6 C23 O5 . . 126.3(3) ?
O6 C23 C20 . . 117.2(3) ?
O5 C23 C20 . . 116.5(3) ?
C25 C24 C29 . . 118.3(3) ?
C25 C24 C16 . . 120.6(3) ?
C29 C24 C16 . . 120.9(3) ?
C26 C25 C24 . . 121.6(3) ?
C26 C25 H25 . . 119.2 ?
C24 C25 H25 . . 119.2 ?
C25 C26 C27 . . 120.2(3) ?
C25 C26 H26 . . 119.9 ?
C27 C26 H26 . . 119.9 ?
C28 C27 C26 . . 118.8(3) ?
C28 C27 C30 . . 120.4(3) ?
C26 C27 C30 . . 120.7(3) ?
C27 C28 C29 . . 120.8(3) ?
C27 C28 H28 . . 119.6 ?
C29 C28 H28 . . 119.6 ?
C28 C29 C24 . . 120.2(3) ?
C28 C29 H29 . . 119.9 ?
C24 C29 H29 . . 119.9 ?
O9 C30 O10 . . 125.4(3) ?
O9 C30 C27 . . 116.3(3) ?
O10 C30 C27 . . 118.2(3) ?
O12 C31 N1 . . 122.9(4) ?
O12 C31 H31 . . 118.5 ?
N1 C31 H31 . . 118.5 ?
N1 C32 H32A . . 109.5 ?
N1 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
N1 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
N1 C33 H33A . . 109.5 ?
N1 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
N1 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
N1_1 C1_1 O1_1 . . 117.4(10) ?
N1_1 C1_1 H1_1 . . 121.3 ?
O1_1 C1_1 H1_1 . . 121.3 ?
C1_1 N1_1 C3_1 . . 121.6(10) ?
C1_1 N1_1 C2_1 . . 124.1(11) ?
C3_1 N1_1 C2_1 . . 114.3(10) ?
N1_1 C2_1 H2A_1 . . 109.5 ?
N1_1 C2_1 H2B_1 . . 109.5 ?
H2A_1 C2_1 H2B_1 . . 109.5 ?
N1_1 C2_1 H2C_1 . . 109.5 ?
H2A_1 C2_1 H2C_1 . . 109.5 ?
H2B_1 C2_1 H2C_1 . . 109.5 ?
N1_1 C3_1 H3A_1 . . 109.5 ?
N1_1 C3_1 H3B_1 . . 109.5 ?
H3A_1 C3_1 H3B_1 . . 109.5 ?
N1_1 C3_1 H3C_1 . . 109.5 ?
H3A_1 C3_1 H3C_1 . . 109.5 ?
H3B_1 C3_1 H3C_1 . . 109.5 ?
N1A_1 C1A_1 O1A_1 . . 116.8(11) ?
N1A_1 C1A_1 H1A_1 . . 121.6 ?
O1A_1 C1A_1 H1A_1 . . 121.6 ?
C1A_1 N1A_1 C3A_1 . . 121.3(11) ?
C1A_1 N1A_1 C2A_1 . . 121.1(14) ?
C3A_1 N1A_1 C2A_1 . . 117.5(12) ?
N1A_1 C2A_1 H2AA_1 . . 109.5 ?
N1A_1 C2A_1 H2AB_1 . . 109.5 ?
H2AA_1 C2A_1 H2AB_1 . . 109.5 ?
N1A_1 C2A_1 H2AC_1 . . 109.5 ?
H2AA_1 C2A_1 H2AC_1 . . 109.5 ?
H2AB_1 C2A_1 H2AC_1 . . 109.5 ?
N1A_1 C3A_1 H3AA_1 . . 109.5 ?
N1A_1 C3A_1 H3AB_1 . . 109.5 ?
H3AA_1 C3A_1 H3AB_1 . . 109.5 ?
N1A_1 C3A_1 H3AC_1 . . 109.5 ?
H3AA_1 C3A_1 H3AC_1 . . 109.5 ?
H3AB_1 C3A_1 H3AC_1 . . 109.5 ?

