# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_(R)-Zn
_database_code_depnum_ccdc_archive 'CCDC 2204911'
loop_
_audit_author_name
_audit_author_address
'Kang Min Ok'
;Sogang University
South Korea
;
_audit_update_record             
;
2022-09-02 deposited with the CCDC.	2022-10-28 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            'C48 H54 N4 O21 Zn2'
_chemical_formula_weight         1153.69

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   12.0803(13)
_cell_length_b                   16.6380(18)
_cell_length_c                   14.6323(16)
_cell_angle_alpha                90
_cell_angle_beta                 114.205(4)
_cell_angle_gamma                90
_cell_volume                     2682.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             1196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.037
_exptl_absorpt_coefficient_mu    0.974
_shelx_estimated_absorpt_T_min   0.853
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            99553
_diffrn_reflns_av_unetI/netI     0.1152
_diffrn_reflns_av_R_equivalents  0.1696
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.839
_diffrn_reflns_theta_max         28.402
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13370
_reflns_number_gt                9796
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-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)+(0.0546P)²+1.8840P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3434 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.042(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13370
_refine_ls_number_parameters     791
_refine_ls_number_restraints     586
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.1342
_refine_ls_wR_factor_gt          0.1205
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.006
_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 0.36864(7) 1.14576(5) 0.29420(6) 0.01249(19) Uani 1 1 d . U . . .
Zn2 Zn 0.23513(7) 0.32167(5) 0.14826(6) 0.01331(19) Uani 1 1 d . U . . .
O1 O 0.4243(5) 1.0515(3) 0.2277(4) 0.0209(12) Uani 1 1 d D U . . .
H48 H 0.448(7) 1.011(4) 0.265(5) 0.031 Uiso 1 1 d D U . . .
H49 H 0.471(7) 1.054(5) 0.199(6) 0.031 Uiso 1 1 d D U . . .
O2 O 0.3732(5) 0.2281(3) 0.1813(4) 0.0180(12) Uani 1 1 d D U . . .
H50 H 0.444(4) 0.249(5) 0.193(6) 0.027 Uiso 1 1 d D U . . .
O3 O 0.5577(5) 1.1610(3) 0.3855(4) 0.0168(12) Uani 1 1 d D U . . .
H52 H 0.549(7) 1.135(4) 0.432(4) 0.025 Uiso 1 1 d D U . . .
H53 H 0.586(7) 1.205(3) 0.411(5) 0.025 Uiso 1 1 d D U . . .
O4 O 0.3505(5) 1.0603(3) 0.3862(4) 0.0159(11) Uani 1 1 d . U . . .
O5 O 0.5203(5) 1.0718(3) 0.5276(4) 0.0182(12) Uani 1 1 d . U . . .
O6 O 0.3672(5) 0.8178(3) 0.5500(4) 0.0269(13) Uani 1 1 d . U . . .
O7 O -0.1105(4) 0.6591(3) 0.0925(4) 0.0191(12) Uani 1 1 d . U . . .
O8 O 0.0108(5) 0.4145(3) -0.0388(4) 0.0237(13) Uani 1 1 d . U . . .
O9 O 0.1261(5) 0.4211(3) 0.1268(4) 0.0149(11) Uani 1 1 d . U . . .
O10 O 0.1823(5) 0.3059(3) -0.0043(4) 0.0194(12) Uani 1 1 d D U . . .
H54 H 0.125(6) 0.338(4) -0.033(6) 0.029 Uiso 1 1 d D U . . .
O11 O 0.3688(5) 0.4135(3) 0.1352(4) 0.0235(13) Uani 1 1 d D U . . .
H56 H 0.359(9) 0.454(3) 0.166(6) 0.035 Uiso 1 1 d D U . . .
H57 H 0.361(8) 0.431(5) 0.078(3) 0.035 Uiso 1 1 d D U . . .
O12 O 0.3119(4) 0.3515(3) 0.2954(4) 0.0147(11) Uani 1 1 d . U . . .
O13 O 0.3408(5) 0.2356(3) 0.3820(4) 0.0168(12) Uani 1 1 d . U . . .
O14 O 0.4846(5) 0.4218(3) 0.6495(4) 0.0238(13) Uani 1 1 d . U . . .
O15 O 0.7579(5) 0.0774(3) 0.9782(4) 0.0257(13) Uani 1 1 d . U . . .
O16 O 1.1028(5) 0.2457(3) 1.1493(4) 0.0191(12) Uani 1 1 d . U . . .
O17 O 1.1862(4) 0.1250(3) 1.2068(4) 0.0169(12) Uani 1 1 d . U . . .
O18 O 1.1549(6) -0.0397(3) 1.2367(4) 0.0230(13) Uani 1 1 d D U . . .
H59 H 1.172(8) 0.007(3) 1.225(7) 0.034 Uiso 1 1 d D U . . .
O19 O 0.3364(6) 0.5148(3) 0.2758(4) 0.0261(14) Uani 1 1 d D U . . .
H60 H 0.316(8) 0.471(3) 0.295(6) 0.039 Uiso 1 1 d D U . . .
H61 H 0.361(8) 0.542(4) 0.331(4) 0.039 Uiso 1 1 d D U . . .
O20 O 0.5650(6) 0.3190(4) 0.2477(4) 0.0339(14) Uani 1 1 d D U . . .
H62 H 0.576(9) 0.331(6) 0.308(3) 0.051 Uiso 1 1 d D U . . .
H63 H 0.549(9) 0.367(3) 0.222(6) 0.051 Uiso 1 1 d D U . . .
O21 O 0.3634(6) 0.1639(5) 0.0136(5) 0.0431(18) Uani 1 1 d D U . . .
H65 H 0.420(7) 0.148(7) -0.002(8) 0.065 Uiso 1 1 d D U . . .
H51 H 0.366(9) 0.207(6) 0.125(5) 0.065 Uiso 1 1 d D U . . .
N1 N 0.2839(5) 0.9259(4) 0.4541(4) 0.0138(13) Uani 1 1 d . U . . .
H1 H 0.228086 0.943946 0.397393 0.017 Uiso 1 1 calc R U . . .
N2 N 0.0322(6) 0.5630(4) 0.1429(4) 0.0150(13) Uani 1 1 d . U . . .
H2A H 0.102442 0.545996 0.187711 0.018 Uiso 1 1 calc R U . . .
N3 N 0.4115(5) 0.3111(4) 0.5564(4) 0.0126(13) Uani 1 1 d . U . . .
H3 H 0.405248 0.258376 0.554561 0.015 Uiso 1 1 calc R U . . .
N4 N 0.8902(6) 0.1787(4) 1.0405(5) 0.0169(14) Uani 1 1 d . U . . .
H4A H 0.910668 0.227845 1.031611 0.020 Uiso 1 1 calc R U . . .
C1 C 0.4177(7) 1.0428(4) 0.4750(5) 0.0140(15) Uani 1 1 d . U . . .
C2 C 0.3649(6) 0.9839(4) 0.5271(5) 0.0127(15) Uani 1 1 d . U . . .
H2 H 0.433827 0.953219 0.577960 0.015 Uiso 1 1 calc R U . . .
C12 C 0.0211(6) 0.7586(4) 0.2554(5) 0.0139(15) Uani 1 1 d . U . . .
H12 H -0.062059 0.770541 0.216578 0.017 Uiso 1 1 calc R U . . .
C13 C 0.0685(7) 0.6883(4) 0.2366(6) 0.0154(16) Uani 1 1 d . U . . .
C14 C 0.1894(7) 0.6696(4) 0.2981(5) 0.0153(16) Uani 1 1 d . U . . .
H14 H 0.223313 0.620693 0.287909 0.018 Uiso 1 1 calc R U . . .
C15 C 0.2595(7) 0.7209(5) 0.3726(6) 0.0194(17) Uani 1 1 d . U . . .
H15 H 0.341343 0.707183 0.413555 0.023 Uiso 1 1 calc R U . . .
C16 C -0.0094(6) 0.6347(4) 0.1523(5) 0.0139(15) Uani 1 1 d . U . . .
C17 C -0.0396(7) 0.5119(4) 0.0571(5) 0.0148(16) Uani 1 1 d . U . . .
H17 H -0.069816 0.545130 -0.005291 0.018 Uiso 1 1 calc R U . . .
C18 C -0.1474(6) 0.4728(4) 0.0685(5) 0.0134(15) Uani 1 1 d . U . . .
C19 C -0.2600(8) 0.4737(6) -0.0142(6) 0.029(2) Uani 1 1 d . U . . .
H19 H -0.269163 0.501157 -0.073774 0.035 Uiso 1 1 calc R U . . .
C20 C -0.3565(8) 0.4349(6) -0.0084(7) 0.035(2) Uani 1 1 d . U . . .
H20 H -0.432557 0.435642 -0.064623 0.042 Uiso 1 1 calc R U . . .
C21 C -0.3463(8) 0.3944(6) 0.0773(7) 0.030(2) Uani 1 1 d . U . . .
H21 H -0.413166 0.365611 0.079433 0.036 Uiso 1 1 calc R U . . .
C22 C -0.2353(8) 0.3970(5) 0.1605(7) 0.028(2) Uani 1 1 d . U . . .
H22 H -0.228158 0.373321 0.221764 0.034 Uiso 1 1 calc R U . . .
C23 C -0.1346(8) 0.4338(5) 0.1550(6) 0.027(2) Uani 1 1 d . U . . .
H23 H -0.057887 0.431955 0.210561 0.033 Uiso 1 1 calc R U . . .
C24 C 0.0397(7) 0.4444(4) 0.0469(6) 0.0160(16) Uani 1 1 d . U . . .
C25 C 0.3325(6) 0.3102(4) 0.3734(5) 0.0136(15) Uani 1 1 d . U . . .
C26 C 0.3463(7) 0.3578(4) 0.4660(5) 0.0145(15) Uani 1 1 d . U . . .
H26 H 0.395120 0.406950 0.468738 0.017 Uiso 1 1 calc R U . . .
C27 C 0.2217(7) 0.3847(5) 0.4569(5) 0.0162(16) Uani 1 1 d . U . . .
C28 C 0.1891(8) 0.4648(5) 0.4382(6) 0.0269(19) Uani 1 1 d . U . . .
H28 H 0.246648 0.502765 0.435911 0.032 Uiso 1 1 calc R U . . .
C29 C 0.0738(9) 0.4901(6) 0.4227(7) 0.039(2) Uani 1 1 d . U . . .
H29 H 0.051920 0.545094 0.409627 0.046 Uiso 1 1 calc R U . . .
C30 C -0.0093(8) 0.4346(6) 0.4266(7) 0.033(2) Uani 1 1 d . U . . .
H30 H -0.088810 0.451568 0.415747 0.039 Uiso 1 1 calc R U . . .
C31 C 0.0216(9) 0.3563(7) 0.4457(8) 0.044(3) Uani 1 1 d . U . . .
H31 H -0.034683 0.318476 0.450587 0.053 Uiso 1 1 calc R U . . .
C32 C 0.1377(8) 0.3318(6) 0.4580(7) 0.038(2) Uani 1 1 d . U . . .
H32 H 0.157972 0.276295 0.467443 0.046 Uiso 1 1 calc R U . . .
C3 C 0.3053(8) 1.0314(5) 0.5819(6) 0.0185(17) Uani 1 1 d . U . . .
C4 C 0.2106(8) 1.0854(5) 0.5293(7) 0.029(2) Uani 1 1 d . U . . .
H4 H 0.183543 1.091906 0.458930 0.035 Uiso 1 1 calc R U . . .
C5 C 0.1563(9) 1.1298(5) 0.5827(8) 0.035(2) Uani 1 1 d . U . . .
H5 H 0.089741 1.164312 0.547565 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1986(8) 1.1233(5) 0.6835(7) 0.032(2) Uani 1 1 d . U . . .
H6 H 0.163423 1.155389 0.718313 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2917(8) 1.0712(6) 0.7372(7) 0.032(2) Uani 1 1 d . U . . .
H7 H 0.319952 1.066939 0.807893 0.038 Uiso 1 1 calc R U . . .
C8 C 0.3438(7) 1.0245(5) 0.6847(6) 0.0202(17) Uani 1 1 d . U . . .
H8 H 0.406568 0.987558 0.720494 0.024 Uiso 1 1 calc R U . . .
C9 C 0.2924(7) 0.8478(5) 0.4710(5) 0.0174(16) Uani 1 1 d . U . . .
C10 C 0.2110(6) 0.7939(4) 0.3892(5) 0.0133(16) Uani 1 1 d . U . . .
C11 C 0.0903(6) 0.8125(5) 0.3288(5) 0.0146(15) Uani 1 1 d . U . . .
H11 H 0.055968 0.861614 0.337950 0.017 Uiso 1 1 calc R U . . .
C33 C 0.4811(6) 0.3480(4) 0.6424(5) 0.0147(16) Uani 1 1 d . U . . .
C34 C 0.5551(7) 0.2950(4) 0.7292(5) 0.0160(16) Uani 1 1 d . U . . .
C35 C 0.5209(7) 0.2168(5) 0.7421(6) 0.0164(16) Uani 1 1 d . U . . .
H35 H 0.446051 0.195079 0.695944 0.020 Uiso 1 1 calc R U . . .
C36 C 0.5969(6) 0.1714(4) 0.8225(5) 0.0157(16) Uani 1 1 d . U . . .
H36 H 0.572556 0.118995 0.832491 0.019 Uiso 1 1 calc R U . . .
C37 C 0.7086(7) 0.2013(5) 0.8891(6) 0.0173(16) Uani 1 1 d . U . . .
C38 C 0.7412(8) 0.2793(5) 0.8749(6) 0.0224(18) Uani 1 1 d . U . . .
H38 H 0.817257 0.300464 0.919596 0.027 Uiso 1 1 calc R U . . .
C39 C 0.6647(7) 0.3261(6) 0.7969(5) 0.0211(16) Uani 1 1 d . U . . .
H39 H 0.686916 0.379627 0.789432 0.025 Uiso 1 1 calc R U . . .
C40 C 0.7864(6) 0.1478(5) 0.9729(5) 0.0178(15) Uani 1 1 d . U . . .
C41 C 0.9706(6) 0.1335(4) 1.1286(5) 0.0136(15) Uani 1 1 d . U . . .
H41 H 0.971(7) 0.085(5) 1.114(6) 0.020 Uiso 1 1 d . U . . .
C42A C 0.924(3) 0.1369(17) 1.212(2) 0.012(5) Uani 0.53(3) 1 d . U P A 1
C43A C 0.956(2) 0.0764(13) 1.2803(15) 0.027(5) Uani 0.53(3) 1 d . U P A 1
H43A H 1.011541 0.036483 1.279162 0.032 Uiso 0.53(3) 1 calc R U P A 1
C44A C 0.907(2) 0.0725(14) 1.3525(16) 0.033(5) Uani 0.53(3) 1 d . U P A 1
H44A H 0.923384 0.027922 1.396681 0.039 Uiso 0.53(3) 1 calc R U P A 1
C45A C 0.8333(19) 0.1369(15) 1.3577(16) 0.027(4) Uani 0.53(3) 1 d . U P A 1
H45A H 0.809854 0.140914 1.412042 0.032 Uiso 0.53(3) 1 calc R U P A 1
C46A C 0.796(2) 0.1935(17) 1.2824(19) 0.039(5) Uani 0.53(3) 1 d . U P A 1
H46A H 0.737588 0.232832 1.279392 0.047 Uiso 0.53(3) 1 calc R U P A 1
C47A C 0.843(2) 0.1932(12) 1.2119(17) 0.025(4) Uani 0.53(3) 1 d . U P A 1
H47A H 0.818888 0.233563 1.161516 0.030 Uiso 0.53(3) 1 calc R U P A 1
C42B C 0.925(4) 0.124(2) 1.203(3) 0.024(7) Uani 0.47(3) 1 d . U P A 2
C43B C 0.916(2) 0.0487(16) 1.2500(19) 0.033(5) Uani 0.47(3) 1 d . U P A 2
H43B H 0.948484 0.001312 1.234428 0.039 Uiso 0.47(3) 1 calc R U P A 2
C44B C 0.863(3) 0.0441(18) 1.314(2) 0.047(6) Uani 0.47(3) 1 d . U P A 2
H44B H 0.852969 -0.007373 1.337783 0.057 Uiso 0.47(3) 1 calc R U P A 2
C45B C 0.821(3) 0.1100(19) 1.347(2) 0.041(6) Uani 0.47(3) 1 d . U P A 2
H45B H 0.785807 0.103274 1.393562 0.049 Uiso 0.47(3) 1 calc R U P A 2
C46B C 0.830(3) 0.189(2) 1.311(2) 0.043(6) Uani 0.47(3) 1 d . U P A 2
H46B H 0.800833 0.234713 1.332397 0.051 Uiso 0.47(3) 1 calc R U P A 2
C47B C 0.885(3) 0.1940(18) 1.243(2) 0.040(6) Uani 0.47(3) 1 d . U P A 2
H47B H 0.896511 0.245931 1.220955 0.048 Uiso 0.47(3) 1 calc R U P A 2
C48 C 1.0981(6) 0.1720(4) 1.1647(5) 0.0127(15) Uani 1 1 d . U . . .
H58 H 1.078(4) -0.040(9) 1.203(14) 0.22(11) Uiso 1 1 d D . . . .
H55 H 0.201(12) 0.286(8) -0.048(7) 0.14(7) Uiso 1 1 d D . . . .
H64 H 0.305(9) 0.173(14) -0.042(6) 0.21(11) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 2.031(5) . ?
Zn1 O17 2.074(5) 1_464 ?
Zn1 O13 2.085(5) 1_565 ?
Zn1 O1 2.096(6) . ?
Zn1 O3 2.136(5) . ?
Zn1 O2 2.163(6) 1_565 ?
Zn2 O12 2.027(5) . ?
Zn2 O16 2.042(5) 1_454 ?
Zn2 O9 2.056(5) . ?
Zn2 O10 2.072(5) . ?
Zn2 O2 2.186(5) . ?
Zn2 O11 2.286(6) . ?
O1 H48 0.84(3) . ?
O1 H49 0.84(3) . ?
O2 H50 0.88(3) . ?
O2 H51 0.86(3) . ?
O3 H52 0.85(3) . ?
O3 H53 0.83(3) . ?
O4 C1 1.252(8) . ?
O5 C1 1.257(9) . ?
O6 C9 1.244(8) . ?
O7 C16 1.244(8) . ?
O8 C24 1.258(9) . ?
O9 C24 1.267(9) . ?
O10 H54 0.84(3) . ?
O10 H55 0.84(3) . ?
O11 H56 0.84(3) . ?
O11 H57 0.85(3) . ?
O12 C25 1.266(8) . ?
O13 C25 1.248(9) . ?
O14 C33 1.232(9) . ?
O15 C40 1.232(10) . ?
O16 C48 1.253(9) . ?
O17 C48 1.258(8) . ?
O18 H59 0.84(3) . ?
O18 H58 0.85(3) . ?
O19 H60 0.86(3) . ?
O19 H61 0.86(3) . ?
O20 H62 0.87(3) . ?
O20 H63 0.87(3) . ?
O21 H65 0.85(3) . ?
O21 H64 0.84(3) . ?
N1 C9 1.318(9) . ?
N1 C2 1.475(9) . ?
N1 H1 0.8800 . ?
N2 C16 1.324(9) . ?
N2 C17 1.468(9) . ?
N2 H2A 0.8800 . ?
N3 C33 1.341(9) . ?
N3 C26 1.455(9) . ?
N3 H3 0.8800 . ?
N4 C40 1.340(9) . ?
N4 C41 1.463(9) . ?
N4 H4A 0.8800 . ?
C1 C2 1.531(10) . ?
C2 C3 1.503(11) . ?
C2 H2 1.0000 . ?
C12 C13 1.378(10) . ?
C12 C11 1.387(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(10) . ?
C13 C16 1.500(10) . ?
C14 C15 1.370(10) . ?
C14 H14 0.9500 . ?
C15 C10 1.413(10) . ?
C15 H15 0.9500 . ?
C17 C24 1.522(10) . ?
C17 C18 1.526(10) . ?
C17 H17 1.0000 . ?
C18 C23 1.373(11) . ?
C18 C19 1.402(11) . ?
C19 C20 1.365(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.393(12) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C25 C26 1.518(10) . ?
C26 C27 1.523(10) . ?
C26 H26 1.0000 . ?
C27 C32 1.348(12) . ?
C27 C28 1.385(11) . ?
C28 C29 1.382(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.352(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(13) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C3 C8 1.384(11) . ?
C3 C4 1.409(11) . ?
C4 C5 1.417(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.353(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.409(11) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.496(10) . ?
C10 C11 1.395(10) . ?
C11 H11 0.9500 . ?
C33 C34 1.502(10) . ?
C34 C39 1.388(10) . ?
C34 C35 1.402(10) . ?
C35 C36 1.383(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.397(11) . ?
C37 C40 1.494(10) . ?
C38 C39 1.377(11) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C41 C42B 1.42(5) . ?
C41 C42A 1.55(3) . ?
C41 C48 1.548(10) . ?
C41 H41 0.83(8) . ?
C42A C47A 1.35(3) . ?
C42A C43A 1.36(4) . ?
C43A C44A 1.41(2) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.42(3) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.38(3) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.37(3) . ?
C46A H46A 0.9500 . ?
C47A H47A 0.9500 . ?
C42B C43B 1.46(5) . ?
C42B C47B 1.46(4) . ?
C43B C44B 1.34(3) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.37(4) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.43(4) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.41(4) . ?
C46B H46B 0.9500 . ?
C47B H47B 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn1 O17 85.2(2) . 1_464 ?
O4 Zn1 O13 90.29(19) . 1_565 ?
O17 Zn1 O13 95.8(2) 1_464 1_565 ?
O4 Zn1 O1 85.8(2) . . ?
O17 Zn1 O1 92.9(2) 1_464 . ?
O13 Zn1 O1 170.1(2) 1_565 . ?
O4 Zn1 O3 92.7(2) . . ?
O17 Zn1 O3 177.2(2) 1_464 . ?
O13 Zn1 O3 86.0(2) 1_565 . ?
O1 Zn1 O3 85.1(2) . . ?
O4 Zn1 O2 173.1(2) . 1_565 ?
O17 Zn1 O2 89.3(2) 1_464 1_565 ?
O13 Zn1 O2 94.4(2) 1_565 1_565 ?
O1 Zn1 O2 90.3(2) . 1_565 ?
O3 Zn1 O2 92.7(2) . 1_565 ?
O12 Zn2 O16 99.3(2) . 1_454 ?
O12 Zn2 O9 87.2(2) . . ?
O16 Zn2 O9 92.5(2) 1_454 . ?
O12 Zn2 O10 168.7(2) . . ?
O16 Zn2 O10 91.9(2) 1_454 . ?
O9 Zn2 O10 92.4(2) . . ?
O12 Zn2 O2 88.0(2) . . ?
O16 Zn2 O2 94.9(2) 1_454 . ?
O9 Zn2 O2 171.6(2) . . ?
O10 Zn2 O2 91.0(2) . . ?
O12 Zn2 O11 83.9(2) . . ?
O16 Zn2 O11 174.5(2) 1_454 . ?
O9 Zn2 O11 83.1(2) . . ?
O10 Zn2 O11 84.9(2) . . ?
O2 Zn2 O11 89.6(2) . . ?
Zn1 O1 H48 113(6) . . ?
Zn1 O1 H49 128(6) . . ?
H48 O1 H49 104(6) . . ?
Zn1 O2 Zn2 111.4(2) 1_545 . ?
Zn1 O2 H50 116(6) 1_545 . ?
Zn2 O2 H50 111(6) . . ?
Zn1 O2 H51 117(8) 1_545 . ?
Zn2 O2 H51 108(8) . . ?
H50 O2 H51 93(5) . . ?
Zn1 O3 H52 89(6) . . ?
Zn1 O3 H53 122(6) . . ?
H52 O3 H53 104(6) . . ?
C1 O4 Zn1 130.6(5) . . ?
C24 O9 Zn2 128.4(5) . . ?
Zn2 O10 H54 106(6) . . ?
Zn2 O10 H55 145(8) . . ?
H54 O10 H55 108(7) . . ?
Zn2 O11 H56 103(6) . . ?
Zn2 O11 H57 121(6) . . ?
H56 O11 H57 105(6) . . ?
C25 O12 Zn2 131.3(5) . . ?
C25 O13 Zn1 132.7(5) . 1_545 ?
C48 O16 Zn2 134.4(5) . 1_656 ?
C48 O17 Zn1 132.0(5) . 1_646 ?
H59 O18 H58 101(7) . . ?
H60 O19 H61 100(6) . . ?
H62 O20 H63 98(6) . . ?
H65 O21 H64 104(7) . . ?
C9 N1 C2 122.1(6) . . ?
C9 N1 H1 118.9 . . ?
C2 N1 H1 118.9 . . ?
C16 N2 C17 119.7(6) . . ?
C16 N2 H2A 120.2 . . ?
C17 N2 H2A 120.2 . . ?
C33 N3 C26 120.4(6) . . ?
C33 N3 H3 119.8 . . ?
C26 N3 H3 119.8 . . ?
C40 N4 C41 122.4(7) . . ?
C40 N4 H4A 118.8 . . ?
C41 N4 H4A 118.8 . . ?
O4 C1 O5 127.0(7) . . ?
O4 C1 C2 116.1(6) . . ?
O5 C1 C2 116.7(6) . . ?
N1 C2 C3 114.2(6) . . ?
N1 C2 C1 110.2(6) . . ?
C3 C2 C1 108.5(6) . . ?
N1 C2 H2 107.9 . . ?
C3 C2 H2 107.9 . . ?
C1 C2 H2 107.9 . . ?
C13 C12 C11 122.4(7) . . ?
C13 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C12 C13 C14 118.0(7) . . ?
C12 C13 C16 119.8(7) . . ?
C14 C13 C16 122.2(6) . . ?
C15 C14 C13 121.0(7) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C10 120.5(7) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
O7 C16 N2 121.7(7) . . ?
O7 C16 C13 119.3(6) . . ?
N2 C16 C13 119.0(6) . . ?
N2 C17 C24 109.6(6) . . ?
N2 C17 C18 112.7(6) . . ?
C24 C17 C18 107.2(6) . . ?
N2 C17 H17 109.1 . . ?
C24 C17 H17 109.1 . . ?
C18 C17 H17 109.1 . . ?
C23 C18 C19 120.2(8) . . ?
C23 C18 C17 121.6(7) . . ?
C19 C18 C17 118.1(7) . . ?
C20 C19 C18 119.5(8) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 121.7(9) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 118.2(8) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C23 C22 C21 120.9(8) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C18 C23 C22 119.3(8) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
O8 C24 O9 125.7(7) . . ?
O8 C24 C17 117.5(6) . . ?
O9 C24 C17 116.7(6) . . ?
O13 C25 O12 127.5(7) . . ?
O13 C25 C26 117.0(6) . . ?
O12 C25 C26 115.5(6) . . ?
N3 C26 C25 110.7(6) . . ?
N3 C26 C27 112.6(6) . . ?
C25 C26 C27 109.4(6) . . ?
N3 C26 H26 108.0 . . ?
C25 C26 H26 108.0 . . ?
C27 C26 H26 108.0 . . ?
C32 C27 C28 118.5(8) . . ?
C32 C27 C26 121.9(7) . . ?
C28 C27 C26 119.4(7) . . ?
C29 C28 C27 120.7(9) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 119.3(9) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 120.6(9) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.0(10) . . ?
C30 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C27 C32 C31 121.8(9) . . ?
C27 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C8 C3 C4 118.9(8) . . ?
C8 C3 C2 121.0(7) . . ?
C4 C3 C2 120.1(7) . . ?
C3 C4 C5 119.1(8) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C6 C5 C4 120.4(9) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 121.7(8) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C8 118.5(9) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C3 C8 C7 121.3(8) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
O6 C9 N1 122.8(7) . . ?
O6 C9 C10 119.5(7) . . ?
N1 C9 C10 117.7(6) . . ?
C11 C10 C15 118.8(7) . . ?
C11 C10 C9 123.2(7) . . ?
C15 C10 C9 118.0(7) . . ?
C12 C11 C10 119.3(7) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
O14 C33 N3 121.4(7) . . ?
O14 C33 C34 121.7(6) . . ?
N3 C33 C34 116.9(6) . . ?
C39 C34 C35 119.8(7) . . ?
C39 C34 C33 116.6(7) . . ?
C35 C34 C33 123.5(7) . . ?
C36 C35 C34 119.5(7) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 121.0(7) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C36 C37 C38 118.6(7) . . ?
C36 C37 C40 117.6(7) . . ?
C38 C37 C40 123.7(7) . . ?
C39 C38 C37 120.9(7) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C34 120.1(8) . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
O15 C40 N4 121.2(7) . . ?
O15 C40 C37 121.3(7) . . ?
N4 C40 C37 117.4(7) . . ?
C42B C41 N4 114.1(17) . . ?
N4 C41 C42A 110.6(13) . . ?
C42B C41 C48 115.1(19) . . ?
N4 C41 C48 107.3(6) . . ?
C42A C41 C48 110.6(13) . . ?
C42B C41 H41 98(6) . . ?
N4 C41 H41 110(6) . . ?
C42A C41 H41 106(6) . . ?
C48 C41 H41 112(6) . . ?
C47A C42A C43A 121(3) . . ?
C47A C42A C41 121(2) . . ?
C43A C42A C41 118(2) . . ?
C42A C43A C44A 120(2) . . ?
C42A C43A H43A 119.9 . . ?
C44A C43A H43A 119.9 . . ?
C43A C44A C45A 118.2(19) . . ?
C43A C44A H44A 120.9 . . ?
C45A C44A H44A 120.9 . . ?
C46A C45A C44A 119(2) . . ?
C46A C45A H45A 120.6 . . ?
C44A C45A H45A 120.6 . . ?
C47A C46A C45A 120(2) . . ?
C47A C46A H46A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C42A C47A C46A 121(2) . . ?
C42A C47A H47A 119.3 . . ?
C46A C47A H47A 119.3 . . ?
C41 C42B C43B 126(3) . . ?
C41 C42B C47B 121(3) . . ?
C43B C42B C47B 113(3) . . ?
C44B C43B C42B 122(3) . . ?
C44B C43B H43B 119.0 . . ?
C42B C43B H43B 119.0 . . ?
C43B C44B C45B 123(3) . . ?
C43B C44B H44B 118.3 . . ?
C45B C44B H44B 118.3 . . ?
C44B C45B C46B 121(3) . . ?
C44B C45B H45B 119.7 . . ?
C46B C45B H45B 119.7 . . ?
C47B C46B C45B 117(3) . . ?
C47B C46B H46B 121.7 . . ?
C45B C46B H46B 121.7 . . ?
C46B C47B C42B 124(3) . . ?
C46B C47B H47B 118.1 . . ?
C42B C47B H47B 118.1 . . ?
O16 C48 O17 127.2(7) . . ?
O16 C48 C41 117.1(6) . . ?
O17 C48 C41 115.7(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H48 O14 0.84(3) 1.90(3) 2.734(7) 175(8) 2_656 yes
O2 H50 O20 0.88(3) 1.78(4) 2.600(8) 156(8) . yes
O3 H52 O4 0.85(3) 2.54(7) 3.016(7) 117(6) . yes
O3 H52 O5 0.85(3) 1.89(3) 2.738(7) 175(8) . yes
O3 H53 O6 0.83(3) 1.98(3) 2.796(8) 170(8) 2_656 yes
O10 H54 O8 0.84(3) 1.85(4) 2.637(8) 155(8) . yes
O11 H56 O19 0.84(3) 2.01(4) 2.809(9) 157(8) . yes
O18 H59 O17 0.84(3) 2.00(4) 2.825(7) 168(10) . yes
O19 H60 O12 0.86(3) 1.98(5) 2.760(8) 150(8) . yes
O20 H62 O6 0.87(3) 1.91(4) 2.729(8) 157(9) 2_646 yes
O20 H63 O11 0.87(3) 2.16(9) 2.756(9) 125(9) . yes
O2 H51 O21 0.86(3) 1.77(3) 2.634(8) 176(10) . yes
N1 H1 O18 0.88 2.16 2.968(8) 151.8 1_464 yes
N2 H2A O19 0.88 2.63 3.475(9) 160.4 . yes
O18 H58 O8 0.85(3) 2.33(19) 2.868(8) 122(18) 2_646 yes
O19 H61 O5 0.86(3) 2.04(5) 2.844(8) 155(9) 2_646 yes
O10 H55 O7 0.84(3) 2.34(16) 2.732(7) 109(13) 2_545 yes
O21 H64 O7 0.84(3) 2.17(13) 2.804(9) 132(15) 2_545 yes

_refine_diff_density_max         0.760
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.106



####################################################################### 
# 
# 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_(S)-Zn-EtOH
_database_code_depnum_ccdc_archive 'CCDC 2204913'
loop_
_audit_author_name
_audit_author_address
'Kang Min Ok'
;Sogang University
South Korea
;
_audit_update_record             
;
2022-09-02 deposited with the CCDC.	2022-10-28 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            'C50 H55 N4 O21 Zn2'
_chemical_formula_weight         1178.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0024 0.0013 '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 0.0048 0.0026 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0085 0.0048 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.3273 1.1646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   12.177(2)
_cell_length_b                   16.612(3)
_cell_length_c                   14.691(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.36(3)
_cell_angle_gamma                90
_cell_volume                     2707.2(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             1222
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.699
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.630
_diffrn_radiation_type           ?
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23302
_diffrn_reflns_av_unetI/netI     0.1392
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.349
_diffrn_reflns_theta_max         28.516
_diffrn_reflns_theta_full        22.210
_diffrn_measured_fraction_theta_max 0.693
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.693
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.670
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             13253
_reflns_number_gt                8291
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_max     0.647
_reflns_Friedel_fraction_full    0.988

_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)+(0.0451P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0032(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 2676 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13253
_refine_ls_number_parameters     794
_refine_ls_number_restraints     595
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_restrained_S_all      0.906
_refine_ls_shift/su_max          0.019
_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
Zn1 Zn 0.56952(7) 1.00583(4) 0.20359(5) 0.0300(2) Uani 1 1 d . U . . .
Zn2 Zn 0.58645(7) 0.18148(4) 0.35085(5) 0.0316(2) Uani 1 1 d . U . . .
O1 O 0.6926(5) 0.9111(3) 0.2720(4) 0.0496(14) Uani 1 1 d D U . . .
H10 H 0.681(7) 0.871(3) 0.236(5) 0.074 Uiso 1 1 d D U . . .
H13 H 0.765(3) 0.915(5) 0.308(5) 0.074 Uiso 1 1 d D U . . .
O6 O 0.3189(5) 0.6758(3) -0.0479(3) 0.0453(12) Uani 1 1 d . U . . .
O7 O 0.2965(4) 0.5165(3) 0.4085(3) 0.0383(11) Uani 1 1 d . U . . .
O8 O 0.5485(5) 0.2714(3) 0.5391(3) 0.0426(12) Uani 1 1 d . U . . .
O9 O 0.5001(4) 0.2805(2) 0.3747(3) 0.0306(10) Uani 1 1 d . U . . .
O10 O 0.6841(5) 0.1637(3) 0.5030(3) 0.0369(12) Uani 1 1 d D U . . .
O11 O 0.7320(5) 0.2709(3) 0.3666(3) 0.0434(13) Uani 1 1 d . U . . .
O12 O 0.5130(4) 0.2107(2) 1.2037(3) 0.0304(10) Uani 1 1 d . U . . .
O13 O 0.4568(4) 0.0954(2) 1.1167(3) 0.0303(10) Uani 1 1 d . U . . .
H1L H 0.700(6) 0.121(3) 0.539(4) 0.046 Uiso 1 1 d D U . . .
H1M H 0.650(6) 0.190(3) 0.535(4) 0.046 Uiso 1 1 d D U . . .
O14 O 0.2817(5) -0.0636(3) 0.5212(3) 0.0428(13) Uani 1 1 d . U . . .
O15 O 0.3338(5) 0.2811(3) 0.8479(3) 0.0394(12) Uani 1 1 d . U . . .
O16 O 0.4533(4) 0.1055(2) 0.3505(3) 0.0346(11) Uani 1 1 d . U . . .
O17 O 0.4793(4) -0.0147(2) 0.2929(3) 0.0330(11) Uani 1 1 d . U . . .
O18 O 0.4119(5) -0.1793(3) 0.2634(3) 0.0434(13) Uani 1 1 d D U . . .
O19 O 0.5632(5) 0.3730(3) 1.2230(4) 0.0432(13) Uani 1 1 d D U . . .
O20 O 0.9853(13) 0.1950(11) 0.6493(12) 0.256(7) Uani 1 1 d . U . . .
O21 O 0.8129(6) 1.1757(4) 0.2507(4) 0.0706(17) Uani 1 1 d D U . . .
H1B H 0.799(9) 1.183(6) 0.190(3) 0.106 Uiso 1 1 d D U . . .
H1A H 0.805(10) 1.222(3) 0.274(7) 0.106 Uiso 1 1 d D U . . .
H1H H 0.527(9) 0.328(4) 1.204(8) 0.106 Uiso 1 1 d D U . . .
H1F H 0.536(9) 0.392(6) 1.162(4) 0.106 Uiso 1 1 d D U . . .
H1D H 0.430(9) -0.194(6) 0.323(3) 0.106 Uiso 1 1 d D U . . .
H1E H 0.452(8) -0.139(4) 0.262(7) 0.106 Uiso 1 1 d D U . . .
N1 N 0.3306(5) 0.7840(3) 0.0472(4) 0.0305(13) Uani 1 1 d . U . . .
H1 H 0.331853 0.802235 0.103853 0.037 Uiso 1 1 calc R U . . .
O2 O 0.6877(4) 1.0873(3) 0.3155(3) 0.0340(11) Uani 1 1 d D U . . .
H1C H 0.759(4) 1.099(5) 0.314(5) 0.051 Uiso 1 1 d D U . . .
H1I H 0.731(5) 1.065(4) 0.371(3) 0.051 Uiso 1 1 d D U . . .
O3 O 0.6671(5) 1.0185(3) 0.1129(3) 0.0359(11) Uani 1 1 d D U . . .
H1G H 0.699(6) 1.059(3) 0.107(5) 0.054 Uiso 1 1 d D U . . .
O4 O 0.4631(4) 0.9184(2) 0.1136(3) 0.0310(10) Uani 1 1 d . U . . .
O5 O 0.4906(4) 0.9303(3) -0.0273(3) 0.0333(11) Uani 1 1 d . U . . .
N2 N 0.3920(5) 0.4220(3) 0.3598(4) 0.0315(13) Uani 1 1 d . U . . .
H2A H 0.419664 0.406261 0.316028 0.038 Uiso 1 1 calc R U . . .
N3 N 0.3494(5) 0.0389(3) 0.4579(4) 0.0343(14) Uani 1 1 d . U . . .
H3 H 0.375908 0.088806 0.466005 0.041 Uiso 1 1 calc R U . . .
N4 N 0.3590(4) 0.1723(3) 0.9433(3) 0.0259(11) Uani 1 1 d . U . . .
H4A H 0.357363 0.119394 0.946341 0.031 Uiso 1 1 calc R U . . .
C1 C 0.4402(6) 0.9017(4) 0.0242(4) 0.0279(14) Uani 1 1 d . U . . .
C2 C 0.3362(6) 0.8411(4) -0.0267(4) 0.0298(15) Uani 1 1 d . U . . .
H2 H 0.352436 0.810491 -0.078530 0.036 Uiso 1 1 calc R U . . .
C14 C 0.2693(6) 0.6179(4) 0.2472(5) 0.0312(15) Uani 1 1 d . U . . .
H14 H 0.227949 0.631453 0.287609 0.037 Uiso 1 1 calc R U . . .
C15 C 0.2649(6) 0.6705(4) 0.1735(4) 0.0297(14) Uani 1 1 d . U . . .
H15 H 0.221749 0.719733 0.163727 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3379(6) 0.4936(4) 0.3494(4) 0.0320(15) Uani 1 1 d . U . . .
C17 C 0.4051(6) 0.3696(4) 0.4446(4) 0.0306(15) Uani 1 1 d . U . . .
H17 H 0.437122 0.402034 0.507486 0.037 Uiso 1 1 calc R U . . .
C18 C 0.2857(7) 0.3302(4) 0.4323(5) 0.0361(16) Uani 1 1 d . U . . .
C19 C 0.2573(9) 0.3294(6) 0.5126(7) 0.071(3) Uani 1 1 d . U . . .
H19 H 0.310356 0.352966 0.574020 0.086 Uiso 1 1 calc R U . . .
C20 C 0.1497(10) 0.2939(7) 0.5043(7) 0.084(3) Uani 1 1 d . U . . .
H20 H 0.127337 0.296426 0.558994 0.101 Uiso 1 1 calc R U . . .
C3 C 0.2223(7) 0.8895(4) -0.0781(5) 0.0348(16) Uani 1 1 d . U . . .
C4 C 0.1824(7) 0.9431(4) -0.0247(6) 0.050(2) Uani 1 1 d . U . . .
H4 H 0.225820 0.948613 0.045575 0.060 Uiso 1 1 calc R U . . .
C5 C 0.0798(8) 0.9877(4) -0.0746(7) 0.056(2) Uani 1 1 d . U . . .
H5 H 0.051494 1.023310 -0.038418 0.067 Uiso 1 1 calc R U . . .
C6 C 0.0180(8) 0.9812(5) -0.1762(8) 0.064(2) Uani 1 1 d . U . . .
H6 H -0.052186 1.012949 -0.209457 0.076 Uiso 1 1 calc R U . . .
C7 C 0.0550(8) 0.9306(6) -0.2304(7) 0.063(2) Uani 1 1 d . U . . .
H7 H 0.011946 0.926404 -0.300806 0.075 Uiso 1 1 calc R U . . .
C8 C 0.1580(7) 0.8850(4) -0.1795(5) 0.0443(19) Uani 1 1 d . U . . .
H8 H 0.184902 0.849201 -0.216516 0.053 Uiso 1 1 calc R U . . .
C9 C 0.3237(6) 0.7051(4) 0.0301(5) 0.0325(15) Uani 1 1 d . U . . .
C10 C 0.3241(6) 0.6511(4) 0.1136(4) 0.0273(14) Uani 1 1 d . U . . .
C11 C 0.3850(6) 0.5780(4) 0.1281(5) 0.0350(16) Uani 1 1 d . U . . .
H11 H 0.424049 0.563842 0.086207 0.042 Uiso 1 1 calc R U . . .
C12 C 0.3891(6) 0.5257(4) 0.2031(4) 0.0337(16) Uani 1 1 d . U . . .
H12 H 0.431183 0.476090 0.212484 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3317(6) 0.5459(4) 0.2646(5) 0.0296(15) Uani 1 1 d . U . . .
C21 C 0.0778(9) 0.2563(5) 0.4204(7) 0.066(3) Uani 1 1 d . U . . .
H21 H 0.009096 0.227558 0.417753 0.079 Uiso 1 1 calc R U . . .
C22 C 0.1039(9) 0.2594(6) 0.3386(7) 0.069(3) Uani 1 1 d . U . . .
H22 H 0.049373 0.236783 0.277181 0.083 Uiso 1 1 calc R U . . .
C23 C 0.2110(8) 0.2960(5) 0.3443(6) 0.058(2) Uani 1 1 d . U . . .
H23 H 0.230534 0.296778 0.288033 0.069 Uiso 1 1 calc R U . . .
C24 C 0.4930(6) 0.3017(4) 0.4535(5) 0.0310(15) Uani 1 1 d . U . . .
C25 C 0.4330(6) 0.0311(4) 0.3352(5) 0.0299(15) Uani 1 1 d . U . . .
C26 C 0.3426(6) -0.0053(4) 0.3700(4) 0.0321(15) Uani 1 1 d . U . . .
H26 H 0.366260 -0.062462 0.389842 0.039 Uiso 1 1 calc R U . A 1
C27A C 0.227(3) -0.0048(19) 0.293(3) 0.037(6) Uani 0.51(3) 1 d . U P B 1
C28A C 0.172(2) -0.0637(15) 0.2223(19) 0.067(6) Uani 0.51(3) 1 d . U P B 1
H28A H 0.217984 -0.110447 0.223861 0.080 Uiso 0.51(3) 1 calc R U P B 1
C29A C 0.053(2) -0.0592(16) 0.1478(19) 0.070(6) Uani 0.51(3) 1 d . U P B 1
H29A H 0.021849 -0.101783 0.100879 0.084 Uiso 0.51(3) 1 calc R U P B 1
C30A C -0.015(3) 0.0037(17) 0.143(2) 0.064(6) Uani 0.51(3) 1 d . U P B 1
H30A H -0.090639 0.008421 0.087217 0.077 Uiso 0.51(3) 1 calc R U P B 1
C31A C 0.016(2) 0.0596(16) 0.211(2) 0.075(6) Uani 0.51(3) 1 d . U P B 1
H31A H -0.039570 0.098570 0.213905 0.090 Uiso 0.51(3) 1 calc R U P B 1
C32A C 0.139(2) 0.0584(14) 0.2809(18) 0.063(5) Uani 0.51(3) 1 d . U P B 1
H32A H 0.166264 0.103490 0.324311 0.075 Uiso 0.51(3) 1 calc R U P B 1
C27B C 0.205(3) -0.0056(18) 0.285(3) 0.032(6) Uani 0.49(3) 1 d D U P B 2
C28B C 0.1605(19) -0.0829(14) 0.2518(17) 0.052(5) Uani 0.49(3) 1 d D U P B 2
H28B H 0.206957 -0.130505 0.275291 0.063 Uiso 0.49(3) 1 calc R U P B 2
C29B C 0.045(2) -0.0831(15) 0.1832(19) 0.066(6) Uani 0.49(3) 1 d D U P B 2
H29B H 0.010410 -0.133733 0.156033 0.079 Uiso 0.49(3) 1 calc R U P B 2
C30B C -0.026(3) -0.0181(16) 0.150(2) 0.058(6) Uani 0.49(3) 1 d D U P B 2
H30B H -0.110039 -0.022521 0.112183 0.070 Uiso 0.49(3) 1 calc R U P B 2
C31B C 0.037(2) 0.0630(18) 0.177(2) 0.075(6) Uani 0.49(3) 1 d D U P B 2
H31B H -0.005487 0.111000 0.147916 0.090 Uiso 0.49(3) 1 calc R U P B 2
C32B C 0.1561(19) 0.0661(15) 0.2451(19) 0.065(6) Uani 0.49(3) 1 d D U P B 2
H32B H 0.200469 0.115040 0.262506 0.078 Uiso 0.49(3) 1 calc R U P B 2
C33 C 0.3167(6) 0.0066(4) 0.5273(4) 0.0325(14) Uani 1 1 d . U . . .
C34 C 0.3240(6) 0.0603(4) 0.6115(5) 0.0331(15) Uani 1 1 d . U . . .
C35 C 0.2807(6) 0.0304(4) 0.6787(4) 0.0322(15) Uani 1 1 d . U . . .
H35 H 0.248166 -0.022422 0.669293 0.039 Uiso 1 1 calc R U . . .
C36 C 0.2836(6) 0.0754(4) 0.7588(5) 0.0334(15) Uani 1 1 d . U . . .
H36 H 0.254578 0.053582 0.804531 0.040 Uiso 1 1 calc R U . . .
C37 C 0.3303(6) 0.1541(4) 0.7715(5) 0.0319(15) Uani 1 1 d . U . . .
C38 C 0.3727(6) 0.1845(5) 0.7037(4) 0.0402(16) Uani 1 1 d . U . . .
H38 H 0.403938 0.237746 0.711543 0.048 Uiso 1 1 calc R U . . .
C39 C 0.3696(7) 0.1375(4) 0.6247(5) 0.0413(18) Uani 1 1 d . U . . .
H39 H 0.399183 0.158699 0.579107 0.050 Uiso 1 1 calc R U . . .
C40 C 0.3401(6) 0.2075(4) 0.8574(5) 0.0318(15) Uani 1 1 d . U . . .
C41 C 0.3823(6) 0.2189(4) 1.0321(4) 0.0278(14) Uani 1 1 d . U . . .
H41 H 0.429289 0.267882 1.030610 0.033 Uiso 1 1 calc R U . . .
C42 C 0.2662(6) 0.2458(4) 1.0401(5) 0.0307(15) Uani 1 1 d . U . . .
C43 C 0.2537(8) 0.3246(5) 1.0624(6) 0.057(2) Uani 1 1 d . U . . .
H43 H 0.315432 0.362472 1.070011 0.069 Uiso 1 1 calc R U . . .
C44 C 0.1503(9) 0.3492(6) 1.0737(7) 0.066(3) Uani 1 1 d . U . . .
H44 H 0.141227 0.403902 1.088333 0.080 Uiso 1 1 calc R U . . .
C45 C 0.0636(8) 0.2953(6) 1.0640(6) 0.058(2) Uani 1 1 d . U . . .
H45 H -0.004903 0.311856 1.074530 0.069 Uiso 1 1 calc R U . . .
C46 C 0.0726(9) 0.2184(6) 1.0395(8) 0.080(3) Uani 1 1 d . U . . .
H46 H 0.008629 0.181571 1.028486 0.096 Uiso 1 1 calc R U . . .
C47 C 0.1785(8) 0.1929(6) 1.0305(7) 0.072(3) Uani 1 1 d . U . . .
H47 H 0.187769 0.137881 1.017455 0.087 Uiso 1 1 calc R U . . .
C48 C 0.4564(6) 0.1703(4) 1.1250(4) 0.0278(14) Uani 1 1 d . U . . .
C49 C 0.9223(12) 0.2730(7) 0.6515(9) 0.098(4) Uani 1 1 d . U . . .
H49A H 0.850028 0.261567 0.664202 0.117 Uiso 1 1 calc R U . . .
H49B H 0.977054 0.307730 0.706096 0.117 Uiso 1 1 calc R U . . .
C50 C 0.8870(6) 0.3141(4) 0.5560(5) 0.0382(17) Uani 1 1 d . U . . .
H50A H 0.817559 0.348986 0.544512 0.057 Uiso 1 1 calc R U . . .
H50B H 0.865161 0.274262 0.502178 0.057 Uiso 1 1 calc R U . . .
H50C H 0.954420 0.346846 0.556933 0.057 Uiso 1 1 calc R U . . .
H16 H 0.632(7) 0.996(4) 0.057(3) 0.07(3) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 2.030(4) . ?
Zn1 O17 2.057(4) 1_565 ?
Zn1 O13 2.070(4) 1_564 ?
Zn1 O1 2.118(5) . ?
Zn1 O3 2.130(4) . ?
Zn1 O2 2.157(5) . ?
Zn2 O12 2.029(4) 1_554 ?
Zn2 O16 2.053(5) . ?
Zn2 O9 2.059(4) . ?
Zn2 O10 2.075(5) . ?
Zn2 O2 2.183(5) 1_545 ?
Zn2 O11 2.250(5) . ?
O1 H10 0.82(3) . ?
O1 H13 0.83(3) . ?
O6 C9 1.225(7) . ?
O7 C16 1.231(7) . ?
O8 C24 1.262(7) . ?
O9 C24 1.247(7) . ?
O10 H1L 0.85(3) . ?
O10 H1M 0.86(3) . ?
O12 C48 1.268(7) . ?
O13 C48 1.249(7) . ?
O14 C33 1.232(8) . ?
O15 C40 1.230(7) . ?
O16 C25 1.261(7) . ?
O17 C25 1.255(7) . ?
O18 H1D 0.85(3) . ?
O18 H1E 0.83(3) . ?
O19 H1H 0.85(3) . ?
O19 H1F 0.87(3) . ?
O20 C49 1.513(19) . ?
O21 H1B 0.84(3) . ?
O21 H1A 0.85(3) . ?
N1 C9 1.332(8) . ?
N1 C2 1.464(7) . ?
N1 H1 0.8800 . ?
O2 H1C 0.90(3) . ?
O2 H1I 0.85(3) . ?
O3 H1G 0.81(3) . ?
O3 H16 0.83(3) . ?
O4 C1 1.256(7) . ?
O5 C1 1.249(7) . ?
N2 C16 1.337(8) . ?
N2 C17 1.474(7) . ?
N2 H2A 0.8800 . ?
N3 C33 1.349(8) . ?
N3 C26 1.458(7) . ?
N3 H3 0.8800 . ?
N4 C40 1.322(7) . ?
N4 C41 1.441(7) . ?
N4 H4A 0.8800 . ?
C1 C2 1.548(9) . ?
C2 C3 1.509(10) . ?
C2 H2 1.0000 . ?
C14 C15 1.376(8) . ?
C14 C13 1.383(8) . ?
C14 H14 0.9500 . ?
C15 C10 1.386(8) . ?
C15 H15 0.9500 . ?
C16 C13 1.495(8) . ?
C17 C24 1.522(9) . ?
C17 C18 1.536(10) . ?
C17 H17 1.0000 . ?
C18 C19 1.359(10) . ?
C18 C23 1.361(10) . ?
C19 C20 1.396(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.336(13) . ?
C20 H20 0.9500 . ?
C3 C8 1.369(10) . ?
C3 C4 1.400(10) . ?
C4 C5 1.376(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.356(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(11) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.517(8) . ?
C10 C11 1.392(9) . ?
C11 C12 1.388(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(8) . ?
C12 H12 0.9500 . ?
C21 C22 1.366(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.409(12) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C25 C26 1.517(8) . ?
C26 C27A 1.40(3) . ?
C26 C27B 1.63(3) . ?
C26 H26 1.0000 . ?
C27A C28A 1.38(3) . ?
C27A C32A 1.46(4) . ?
C28A C29A 1.41(3) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.32(3) . ?
C29A H29A 0.9500 . ?
C30A C31A 1.30(4) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.42(3) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C27B C32B 1.35(4) . ?
C27B C28B 1.40(2) . ?
C28B C29B 1.35(3) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.34(2) . ?
C29B H29B 0.9500 . ?
C30B C31B 1.52(4) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.38(2) . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
C33 C34 1.498(9) . ?
C34 C39 1.379(9) . ?
C34 C35 1.388(8) . ?
C35 C36 1.383(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.407(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(8) . ?
C37 C40 1.507(8) . ?
C38 C39 1.386(9) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C41 C48 1.521(8) . ?
C41 C42 1.533(9) . ?
C41 H41 1.0000 . ?
C42 C47 1.343(11) . ?
C42 C43 1.374(10) . ?
C43 C44 1.398(12) . ?
C43 H43 0.9500 . ?
C44 C45 1.347(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.344(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.415(12) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C49 C50 1.458(12) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

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 O17 86.05(17) . 1_565 ?
O4 Zn1 O13 91.73(16) . 1_564 ?
O17 Zn1 O13 96.88(17) 1_565 1_564 ?
O4 Zn1 O1 85.1(2) . . ?
O17 Zn1 O1 91.9(2) 1_565 . ?
O13 Zn1 O1 170.42(19) 1_564 . ?
O4 Zn1 O3 91.97(18) . . ?
O17 Zn1 O3 175.95(18) 1_565 . ?
O13 Zn1 O3 86.71(18) 1_564 . ?
O1 Zn1 O3 84.4(2) . . ?
O4 Zn1 O2 172.23(17) . . ?
O17 Zn1 O2 88.96(17) 1_565 . ?
O13 Zn1 O2 94.78(18) 1_564 . ?
O1 Zn1 O2 89.2(2) . . ?
O3 Zn1 O2 92.63(18) . . ?
O12 Zn2 O16 98.27(18) 1_554 . ?
O12 Zn2 O9 87.64(16) 1_554 . ?
O16 Zn2 O9 91.93(17) . . ?
O12 Zn2 O10 170.78(18) 1_554 . ?
O16 Zn2 O10 90.94(18) . . ?
O9 Zn2 O10 92.10(18) . . ?
O12 Zn2 O2 87.83(17) 1_554 1_545 ?
O16 Zn2 O2 94.67(17) . 1_545 ?
O9 Zn2 O2 172.47(17) . 1_545 ?
O10 Zn2 O2 91.41(18) . 1_545 ?
O12 Zn2 O11 86.20(17) 1_554 . ?
O16 Zn2 O11 173.65(17) . . ?
O9 Zn2 O11 83.72(18) . . ?
O10 Zn2 O11 84.62(18) . . ?
O2 Zn2 O11 89.98(18) 1_545 . ?
Zn1 O1 H10 113(6) . . ?
Zn1 O1 H13 128(6) . . ?
H10 O1 H13 109(6) . . ?
C24 O9 Zn2 128.4(4) . . ?
Zn2 O10 H1L 132(5) . . ?
Zn2 O10 H1M 109(4) . . ?
H1L O10 H1M 97(4) . . ?
C48 O12 Zn2 132.9(4) . 1_556 ?
C48 O13 Zn1 133.2(4) . 1_546 ?
C25 O16 Zn2 134.4(4) . . ?
C25 O17 Zn1 133.0(4) . 1_545 ?
H1D O18 H1E 110(6) . . ?
H1H O19 H1F 94(9) . . ?
H1B O21 H1A 106(6) . . ?
C9 N1 C2 121.1(5) . . ?
C9 N1 H1 119.4 . . ?
C2 N1 H1 119.4 . . ?
Zn1 O2 Zn2 111.5(2) . 1_565 ?
Zn1 O2 H1C 118(5) . . ?
Zn2 O2 H1C 120(5) 1_565 . ?
Zn1 O2 H1I 114(5) . . ?
Zn2 O2 H1I 106(5) 1_565 . ?
H1C O2 H1I 84(4) . . ?
Zn1 O3 H1G 125(5) . . ?
Zn1 O3 H16 112(5) . . ?
H1G O3 H16 110(5) . . ?
C1 O4 Zn1 130.2(4) . . ?
C16 N2 C17 119.9(5) . . ?
C16 N2 H2A 120.0 . . ?
C17 N2 H2A 120.0 . . ?
C33 N3 C26 122.8(5) . . ?
C33 N3 H3 118.6 . . ?
C26 N3 H3 118.6 . . ?
C40 N4 C41 121.2(5) . . ?
C40 N4 H4A 119.4 . . ?
C41 N4 H4A 119.4 . . ?
O5 C1 O4 126.7(6) . . ?
O5 C1 C2 117.5(5) . . ?
O4 C1 C2 115.8(5) . . ?
N1 C2 C3 113.7(5) . . ?
N1 C2 C1 109.9(5) . . ?
C3 C2 C1 107.2(5) . . ?
N1 C2 H2 108.6 . . ?
C3 C2 H2 108.6 . . ?
C1 C2 H2 108.6 . . ?
C15 C14 C13 122.3(6) . . ?
C15 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C14 C15 C10 119.4(6) . . ?
C14 C15 H15 120.3 . . ?
C10 C15 H15 120.3 . . ?
O7 C16 N2 121.4(5) . . ?
O7 C16 C13 120.9(6) . . ?
N2 C16 C13 117.7(5) . . ?
N2 C17 C24 109.8(5) . . ?
N2 C17 C18 112.7(5) . . ?
C24 C17 C18 107.0(5) . . ?
N2 C17 H17 109.1 . . ?
C24 C17 H17 109.1 . . ?
C18 C17 H17 109.1 . . ?
C19 C18 C23 120.7(8) . . ?
C19 C18 C17 118.0(7) . . ?
C23 C18 C17 121.2(6) . . ?
C18 C19 C20 119.5(9) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C21 C20 C19 120.9(9) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C8 C3 C4 118.1(7) . . ?
C8 C3 C2 120.6(6) . . ?
C4 C3 C2 121.2(6) . . ?
C5 C4 C3 119.5(8) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C6 C5 C4 120.6(8) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 121.4(8) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 117.8(8) . . ?
C6 C7 H7 121.1 . . ?
C8 C7 H7 121.1 . . ?
C3 C8 C7 122.6(8) . . ?
C3 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
O6 C9 N1 122.8(6) . . ?
O6 C9 C10 120.3(6) . . ?
N1 C9 C10 116.8(5) . . ?
C15 C10 C11 119.3(5) . . ?
C15 C10 C9 123.1(5) . . ?
C11 C10 C9 117.6(5) . . ?
C12 C11 C10 120.7(6) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.1(6) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 118.2(5) . . ?
C14 C13 C16 119.4(5) . . ?
C12 C13 C16 122.3(6) . . ?
C20 C21 C22 119.5(9) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 120.7(9) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C18 C23 C22 118.4(8) . . ?
C18 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
O9 C24 O8 126.7(6) . . ?
O9 C24 C17 116.5(6) . . ?
O8 C24 C17 116.8(5) . . ?
O17 C25 O16 125.9(6) . . ?
O17 C25 C26 117.5(5) . . ?
O16 C25 C26 116.6(6) . . ?
C27A C26 N3 112.6(16) . . ?
C27A C26 C25 110.7(16) . . ?
N3 C26 C25 108.2(5) . . ?
N3 C26 C27B 110.3(12) . . ?
C25 C26 C27B 113.7(14) . . ?
C27A C26 H26 108.4 . . ?
N3 C26 H26 108.4 . . ?
C25 C26 H26 108.4 . . ?
C28A C27A C26 128(3) . . ?
C28A C27A C32A 109(2) . . ?
C26 C27A C32A 123(2) . . ?
C27A C28A C29A 124(2) . . ?
C27A C28A H28A 117.8 . . ?
C29A C28A H28A 117.8 . . ?
C30A C29A C28A 120(2) . . ?
C30A C29A H29A 119.8 . . ?
C28A C29A H29A 119.8 . . ?
C31A C30A C29A 123(3) . . ?
C31A C30A H30A 118.4 . . ?
C29A C30A H30A 118.4 . . ?
C30A C31A C32A 116(2) . . ?
C30A C31A H31A 122.2 . . ?
C32A C31A H31A 122.2 . . ?
C31A C32A C27A 127(2) . . ?
C31A C32A H32A 116.7 . . ?
C27A C32A H32A 116.7 . . ?
C32B C27B C28B 128(3) . . ?
C32B C27B C26 117(2) . . ?
C28B C27B C26 113(2) . . ?
C29B C28B C27B 113(2) . . ?
C29B C28B H28B 123.4 . . ?
C27B C28B H28B 123.4 . . ?
C30B C29B C28B 126(2) . . ?
C30B C29B H29B 117.2 . . ?
C28B C29B H29B 117.2 . . ?
C29B C30B C31B 117(2) . . ?
C29B C30B H30B 121.7 . . ?
C31B C30B H30B 121.7 . . ?
C32B C31B C30B 119(2) . . ?
C32B C31B H31B 120.5 . . ?
C30B C31B H31B 120.5 . . ?
C27B C32B C31B 115(2) . . ?
C27B C32B H32B 122.5 . . ?
C31B C32B H32B 122.5 . . ?
O14 C33 N3 121.5(6) . . ?
O14 C33 C34 121.6(5) . . ?
N3 C33 C34 116.9(6) . . ?
C39 C34 C35 118.7(6) . . ?
C39 C34 C33 123.6(6) . . ?
C35 C34 C33 117.7(6) . . ?
C36 C35 C34 122.0(6) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 118.7(6) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C38 C37 C36 119.5(6) . . ?
C38 C37 C40 117.5(6) . . ?
C36 C37 C40 123.0(5) . . ?
C39 C38 C37 120.2(7) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C34 C39 C38 120.9(6) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
O15 C40 N4 121.8(6) . . ?
O15 C40 C37 120.7(5) . . ?
N4 C40 C37 117.5(5) . . ?
N4 C41 C48 110.4(5) . . ?
N4 C41 C42 112.5(5) . . ?
C48 C41 C42 108.1(5) . . ?
N4 C41 H41 108.6 . . ?
C48 C41 H41 108.6 . . ?
C42 C41 H41 108.6 . . ?
C47 C42 C43 119.2(7) . . ?
C47 C42 C41 121.3(6) . . ?
C43 C42 C41 119.4(7) . . ?
C42 C43 C44 120.0(9) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C45 C44 C43 119.9(8) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C46 C45 C44 121.0(8) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C47 119.2(9) . . ?
C45 C46 H46 120.4 . . ?
C47 C46 H46 120.4 . . ?
C42 C47 C46 120.7(9) . . ?
C42 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
O13 C48 O12 126.4(6) . . ?
O13 C48 C41 117.8(5) . . ?
O12 C48 C41 115.8(5) . . ?
C50 C49 O20 109.4(11) . . ?
C50 C49 H49A 109.8 . . ?
O20 C49 H49A 109.8 . . ?
C50 C49 H49B 109.8 . . ?
O20 C49 H49B 109.8 . . ?
H49A C49 H49B 108.3 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H10 O15 0.82(3) 1.90(3) 2.721(6) 175(8) 2_656 yes
O10 H1L O7 0.85(3) 1.90(3) 2.733(6) 166(7) 2_646 yes
O10 H1M O8 0.86(3) 1.85(4) 2.634(7) 150(6) . yes
O21 H1B O6 0.84(3) 1.99(6) 2.740(7) 147(9) 2_655 yes
O21 H1A O11 0.85(3) 2.08(7) 2.784(8) 139(9) 1_565 yes
O19 H1H O12 0.85(3) 1.96(5) 2.753(6) 155(10) . yes
O19 H1F O5 0.87(3) 1.98(4) 2.837(6) 168(10) 2_646 yes
O18 H1D O8 0.85(3) 2.01(3) 2.858(6) 173(10) 2_646 yes
O18 H1E O17 0.83(3) 2.11(7) 2.836(6) 146(10) . yes
O18 H1E O4 0.83(3) 2.44(7) 2.999(6) 125(8) 1_545 yes
N1 H1 O18 0.88 2.16 2.974(7) 154.2 1_565 yes
O2 H1C O21 0.90(3) 1.85(5) 2.566(7) 135(6) . yes
O3 H1G O6 0.81(3) 2.09(5) 2.811(6) 148(7) 2_655 yes
C50 H50A O14 0.98 1.88 2.776(8) 150.5 2_656 yes
C50 H50B O11 0.98 1.98 2.736(8) 131.7 . yes
O3 H16 O5 0.83(3) 1.99(5) 2.713(7) 144(7) . yes

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.079



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

data_(S)-Zn
_database_code_depnum_ccdc_archive 'CCDC 2204912'
loop_
_audit_author_name
_audit_author_address
'Kang Min Ok'
;Sogang University
South Korea
;
_audit_update_record             
;
2022-09-02 deposited with the CCDC.	2022-10-28 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            'C48 H54 N4 O21 Zn2'
_chemical_formula_weight         1153.69

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   12.0909(7)
_cell_length_b                   16.6580(10)
_cell_length_c                   14.6039(9)
_cell_angle_alpha                90
_cell_angle_beta                 114.138(2)
_cell_angle_gamma                90
_cell_volume                     2684.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             1196
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    0.974
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97748
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.838
_diffrn_reflns_theta_max         28.490
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13518
_reflns_number_gt                11584
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_max     0.991
_reflns_Friedel_fraction_full    0.999

_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)+(0.0447P)²+1.0320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4729 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.042(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13518
_refine_ls_number_parameters     792
_refine_ls_number_restraints     591
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.017
_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 0.36827(5) -0.07710(3) 0.29393(4) 0.01344(12) Uani 1 1 d . U . . .
Zn2 Zn 0.23505(5) 0.74706(3) 0.14798(4) 0.01354(12) Uani 1 1 d . U . . .
O1 O 0.4233(4) 0.0175(2) 0.2269(3) 0.0219(8) Uani 1 1 d D U . . .
O4 O 0.3506(3) 0.00867(19) 0.3870(2) 0.0166(7) Uani 1 1 d . U . . .
O5 O 0.5201(3) -0.0033(2) 0.5279(2) 0.0197(8) Uani 1 1 d . U . . .
O6 O 0.3673(3) 0.2508(2) 0.5512(2) 0.0269(8) Uani 1 1 d . U . . .
O7 O -0.1089(3) 0.40997(19) 0.0933(2) 0.0190(7) Uani 1 1 d . U . . .
O8 O 0.0121(3) 0.6534(2) -0.0393(2) 0.0256(9) Uani 1 1 d . U . . .
O9 O 0.1266(3) 0.64803(19) 0.1266(2) 0.0159(7) Uani 1 1 d . U . . .
O10 O 0.1809(3) 0.7627(2) -0.0047(3) 0.0193(8) Uani 1 1 d D U . . .
H54 H 0.165(5) 0.8075(19) -0.029(4) 0.029 Uiso 1 1 d D U . . .
H55 H 0.122(4) 0.731(3) -0.033(4) 0.029 Uiso 1 1 d D U . . .
H56 H 0.358(6) 0.638(3) 0.076(3) 0.029 Uiso 1 1 d D U . . .
H57 H 0.361(6) 0.617(3) 0.167(4) 0.029 Uiso 1 1 d D U . . .
H58 H 1.173(5) 1.061(2) 1.226(4) 0.029 Uiso 1 1 d D U . . .
H59 H 1.102(7) 1.125(5) 1.181(4) 0.09(3) Uiso 1 1 d D . . . .
H60 H 0.377(10) 0.529(6) 0.329(5) 0.132 Uiso 1 1 d D U . . .
H61 H 0.310(10) 0.596(4) 0.291(8) 0.132 Uiso 1 1 d D U . . .
H62 H 0.415(7) -0.081(7) -0.008(8) 0.132 Uiso 1 1 d D U . . .
H63 H 0.298(6) -0.069(6) -0.014(8) 0.132 Uiso 1 1 d D U . . .
H64 H 0.579(10) -0.261(7) 0.309(3) 0.132 Uiso 1 1 d D U . . .
H65 H 0.561(11) -0.298(3) 0.224(7) 0.132 Uiso 1 1 d D U . . .
O11 O 0.3684(3) 0.6557(2) 0.1343(3) 0.0217(8) Uani 1 1 d D U . . .
O12 O 0.3122(3) 0.71786(19) 0.2953(2) 0.0165(7) Uani 1 1 d . U . . .
O13 O 0.3408(3) 0.83321(19) 0.3814(2) 0.0177(7) Uani 1 1 d . U . . .
O14 O 0.4848(3) 0.6474(2) 0.6498(3) 0.0244(8) Uani 1 1 d . U . . .
O15 O 0.7581(3) 0.9903(2) 0.9797(3) 0.0272(9) Uani 1 1 d . U . . .
O16 O 1.1032(3) 0.8225(2) 1.1500(3) 0.0202(8) Uani 1 1 d . U . . .
O17 O 1.1861(3) 0.94295(19) 1.2068(3) 0.0176(7) Uani 1 1 d . U . . .
O18 O 1.1551(4) 1.1080(2) 1.2365(3) 0.0237(8) Uani 1 1 d D U . . .
O19 O 0.3368(4) 0.5540(2) 0.2756(3) 0.0233(8) Uani 1 1 d D U . . .
O20 O 0.3620(4) -0.0957(3) 0.0113(3) 0.0373(11) Uani 1 1 d D U . . .
O21 O 0.5641(4) -0.2505(3) 0.2469(3) 0.0303(8) Uani 1 1 d D U . . .
N1 N 0.2837(4) 0.1424(2) 0.4541(3) 0.0160(8) Uani 1 1 d . U . . .
H1 H 0.227358 0.124172 0.397784 0.019 Uiso 1 1 calc R U . . .
N2 N 0.0338(4) 0.5056(2) 0.1430(3) 0.0155(8) Uani 1 1 d . U . . .
H2A H 0.104190 0.522503 0.187483 0.019 Uiso 1 1 calc R U . . .
N3 N 0.4115(3) 0.7575(2) 0.5566(3) 0.0143(8) Uani 1 1 d . U . . .
H3 H 0.405216 0.810199 0.554557 0.017 Uiso 1 1 calc R U . . .
N4 N 0.8911(4) 0.8890(2) 1.0407(3) 0.0194(9) Uani 1 1 d . U . . .
H4A H 0.911271 0.839897 1.031453 0.023 Uiso 1 1 calc R U . . .
C1 C 0.4180(4) 0.0253(3) 0.4761(3) 0.0146(9) Uani 1 1 d . U . . .
O2 O 0.3721(3) -0.1588(2) 0.1804(2) 0.0161(7) Uani 1 1 d D U . . .
O3 O 0.5579(3) -0.0922(2) 0.3851(2) 0.0186(7) Uani 1 1 d D U . . .
C2 C 0.3660(4) 0.0853(3) 0.5277(3) 0.0140(9) Uani 1 1 d . U . . .
H2 H 0.435(5) 0.113(3) 0.575(4) 0.021 Uiso 1 1 d . U . . .
C11 C 0.0921(4) 0.2564(3) 0.3303(3) 0.0182(10) Uani 1 1 d . U . . .
H11 H 0.058116 0.207634 0.340767 0.022 Uiso 1 1 calc R U . . .
C12 C 0.0212(4) 0.3091(3) 0.2555(3) 0.0171(10) Uani 1 1 d . U . . .
H12 H -0.061319 0.296432 0.215742 0.020 Uiso 1 1 calc R U . . .
C13 C 0.0699(5) 0.3801(3) 0.2383(3) 0.0167(10) Uani 1 1 d . U . . .
C14 C 0.1904(4) 0.3990(3) 0.2987(4) 0.0184(10) Uani 1 1 d . U . . .
H14 H 0.224379 0.447668 0.288149 0.022 Uiso 1 1 calc R U . . .
C15 C 0.2607(5) 0.3469(3) 0.3740(3) 0.0187(10) Uani 1 1 d . U . . .
H15 H 0.342416 0.360183 0.415298 0.022 Uiso 1 1 calc R U . . .
C16 C -0.0077(4) 0.4333(3) 0.1534(3) 0.0162(10) Uani 1 1 d . U . . .
C17 C -0.0379(4) 0.5566(3) 0.0575(3) 0.0157(10) Uani 1 1 d . U . . .
H17 H -0.067813 0.523242 -0.004867 0.019 Uiso 1 1 calc R U . . .
C18 C -0.1460(4) 0.5952(3) 0.0681(3) 0.0158(10) Uani 1 1 d . U . . .
C19 C -0.2575(5) 0.5938(4) -0.0130(4) 0.0283(12) Uani 1 1 d . U . . .
H19 H -0.266326 0.565945 -0.072327 0.034 Uiso 1 1 calc R U . . .
C20 C -0.3552(6) 0.6322(4) -0.0083(4) 0.0343(14) Uani 1 1 d . U . . .
H20 H -0.431121 0.631595 -0.064660 0.041 Uiso 1 1 calc R U . . .
C21 C -0.3437(5) 0.6722(4) 0.0788(5) 0.0315(13) Uani 1 1 d . U . . .
H21 H -0.410839 0.700050 0.081547 0.038 Uiso 1 1 calc R U . . .
C22 C -0.2334(5) 0.6711(4) 0.1614(4) 0.0300(13) Uani 1 1 d . U . . .
H22 H -0.226277 0.695084 0.222557 0.036 Uiso 1 1 calc R U . . .
C23 C -0.1339(5) 0.6352(3) 0.1552(4) 0.0264(12) Uani 1 1 d . U . . .
H23 H -0.057057 0.637765 0.210455 0.032 Uiso 1 1 calc R U . . .
C24 C 0.0406(4) 0.6244(3) 0.0463(3) 0.0154(10) Uani 1 1 d . U . . .
C25 C 0.3334(4) 0.7588(3) 0.3731(3) 0.0135(9) Uani 1 1 d . U . . .
C26 C 0.3464(4) 0.7100(3) 0.4664(3) 0.0140(9) Uani 1 1 d . U . . .
H26 H 0.395079 0.660794 0.469275 0.017 Uiso 1 1 calc R U . . .
C27 C 0.2223(5) 0.6843(3) 0.4566(3) 0.0177(10) Uani 1 1 d . U . . .
C28 C 0.1890(6) 0.6033(4) 0.4380(4) 0.0290(13) Uani 1 1 d . U . . .
H28 H 0.245839 0.564866 0.435708 0.035 Uiso 1 1 calc R U . . .
C29 C 0.0729(6) 0.5796(4) 0.4229(5) 0.0411(16) Uani 1 1 d . U . . .
H29 H 0.050175 0.524781 0.409547 0.049 Uiso 1 1 calc R U . . .
C30 C -0.0097(6) 0.6348(4) 0.4270(5) 0.0387(16) Uani 1 1 d . U . . .
H30 H -0.088875 0.618207 0.417465 0.046 Uiso 1 1 calc R U . . .
C31 C 0.0229(6) 0.7136(5) 0.4450(6) 0.0470(18) Uani 1 1 d . U . . .
H31 H -0.033211 0.751944 0.448803 0.056 Uiso 1 1 calc R U . . .
C32 C 0.1380(6) 0.7377(4) 0.4577(5) 0.0367(14) Uani 1 1 d . U . . .
H32 H 0.158498 0.793044 0.467458 0.044 Uiso 1 1 calc R U . . .
C33 C 0.4810(4) 0.7205(3) 0.6427(3) 0.0168(10) Uani 1 1 d . U . . .
C34 C 0.5550(4) 0.7735(3) 0.7294(3) 0.0143(9) Uani 1 1 d . U . . .
C35 C 0.5229(5) 0.8518(3) 0.7425(4) 0.0185(10) Uani 1 1 d . U . . .
H35 H 0.448937 0.873884 0.695807 0.022 Uiso 1 1 calc R U . . .
C36 C 0.5980(5) 0.8972(3) 0.8229(3) 0.0188(10) Uani 1 1 d . U . . .
H36 H 0.573837 0.949671 0.832505 0.023 Uiso 1 1 calc R U . . .
C37 C 0.7093(4) 0.8669(3) 0.8901(4) 0.0173(10) Uani 1 1 d . U . . .
C38 C 0.7408(5) 0.7888(3) 0.8764(4) 0.0218(11) Uani 1 1 d . U . . .
H38 H 0.815634 0.766935 0.922073 0.026 Uiso 1 1 calc R U . . .
C39 C 0.6645(4) 0.7431(3) 0.7972(3) 0.0223(10) Uani 1 1 d . U . . .
H39 H 0.687347 0.689898 0.788940 0.027 Uiso 1 1 calc R U . . .
H48 H 0.459(5) 0.054(3) 0.269(4) 0.033 Uiso 1 1 d D U . . .
H49 H 0.468(5) 0.012(4) 0.196(4) 0.033 Uiso 1 1 d D U . . .
H50 H 0.367(5) -0.140(4) 0.125(3) 0.033 Uiso 1 1 d D U . . .
H51 H 0.440(4) -0.184(3) 0.198(4) 0.033 Uiso 1 1 d D U . . .
H52 H 0.585(6) -0.137(2) 0.405(4) 0.033 Uiso 1 1 d D U . . .
H53 H 0.556(6) -0.068(3) 0.436(3) 0.033 Uiso 1 1 d D U . . .
C40 C 0.7876(4) 0.9208(3) 0.9740(3) 0.0181(9) Uani 1 1 d . U . . .
C41 C 0.9712(4) 0.9344(3) 1.1283(3) 0.0155(10) Uani 1 1 d . U . . .
H411 H 0.976(5) 0.991(3) 1.109(4) 0.023 Uiso 1 1 d . U . . .
C42A C 0.917(4) 0.942(2) 1.211(3) 0.019(6) Uani 0.45(3) 1 d D U P A 1
C43A C 0.919(2) 1.0170(14) 1.2536(17) 0.039(5) Uani 0.45(3) 1 d D U P A 1
H43A H 0.953781 1.061558 1.234843 0.047 Uiso 0.45(3) 1 calc R U P A 1
C44A C 0.870(2) 1.0267(16) 1.3219(17) 0.047(5) Uani 0.45(3) 1 d D U P A 1
H44A H 0.867360 1.077731 1.349965 0.056 Uiso 0.45(3) 1 calc R U P A 1
C45A C 0.823(3) 0.9578(15) 1.349(2) 0.043(6) Uani 0.45(3) 1 d D U P A 1
H45A H 0.787140 0.963297 1.395726 0.052 Uiso 0.45(3) 1 calc R U P A 1
C46A C 0.828(3) 0.8814(18) 1.311(2) 0.043(6) Uani 0.45(3) 1 d D U P A 1
H46A H 0.793830 0.835973 1.329291 0.051 Uiso 0.45(3) 1 calc R U P A 1
C47A C 0.884(3) 0.8747(17) 1.244(2) 0.048(6) Uani 0.45(3) 1 d D U P A 1
H47A H 0.898798 0.823330 1.223422 0.057 Uiso 0.45(3) 1 calc R U P A 1
C42B C 0.930(3) 0.9315(16) 1.210(3) 0.018(4) Uani 0.55(3) 1 d . U P A 2
C43B C 0.9538(18) 0.9925(12) 1.2802(14) 0.037(4) Uani 0.55(3) 1 d . U P A 2
H43B H 1.004237 1.035924 1.279156 0.044 Uiso 0.55(3) 1 calc R U P A 2
C44B C 0.9065(17) 0.9919(14) 1.3508(14) 0.046(5) Uani 0.55(3) 1 d . U P A 2
H44B H 0.924486 1.035596 1.396417 0.055 Uiso 0.55(3) 1 calc R U P A 2
C45B C 0.8340(18) 0.9310(14) 1.3591(14) 0.034(4) Uani 0.55(3) 1 d . U P A 2
H45B H 0.811030 0.927905 1.413917 0.040 Uiso 0.55(3) 1 calc R U P A 2
C46B C 0.798(2) 0.8762(15) 1.2853(17) 0.042(5) Uani 0.55(3) 1 d . U P A 2
H46B H 0.738357 0.837691 1.282012 0.051 Uiso 0.55(3) 1 calc R U P A 2
C47B C 0.8452(15) 0.8747(10) 1.2142(13) 0.026(3) Uani 0.55(3) 1 d . U P A 2
H47B H 0.819646 0.833196 1.165245 0.031 Uiso 0.55(3) 1 calc R U P A 2
C48 C 1.0981(4) 0.8964(3) 1.1651(3) 0.0149(9) Uani 1 1 d . U . . .
C3 C 0.3056(5) 0.0371(3) 0.5829(4) 0.0186(10) Uani 1 1 d . U . . .
C4 C 0.2109(6) -0.0158(3) 0.5306(5) 0.0304(13) Uani 1 1 d . U . . .
H4 H 0.183092 -0.021497 0.460006 0.036 Uiso 1 1 calc R U . . .
C5 C 0.1570(6) -0.0605(3) 0.5831(6) 0.0404(16) Uani 1 1 d . U . . .
H5 H 0.090967 -0.095239 0.547565 0.048 Uiso 1 1 calc R U . . .
C6 C 0.1996(6) -0.0541(3) 0.6854(5) 0.0349(15) Uani 1 1 d . U . . .
H6 H 0.164201 -0.085937 0.720320 0.042 Uiso 1 1 calc R U . . .
C7 C 0.2938(6) -0.0018(4) 0.7390(5) 0.0363(15) Uani 1 1 d . U . . .
H7 H 0.322265 0.002781 0.809851 0.044 Uiso 1 1 calc R U . . .
C8 C 0.3450(5) 0.0436(3) 0.6866(4) 0.0240(11) Uani 1 1 d . U . . .
H8 H 0.408606 0.079978 0.722321 0.029 Uiso 1 1 calc R U . . .
C9 C 0.2933(5) 0.2203(3) 0.4712(3) 0.0176(10) Uani 1 1 d . U . . .
C10 C 0.2114(4) 0.2746(3) 0.3893(3) 0.0144(10) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 2.042(3) . ?
Zn1 O17 2.071(3) 1_444 ?
Zn1 O13 2.079(3) 1_545 ?
Zn1 O1 2.102(4) . ?
Zn1 O3 2.144(3) . ?
Zn1 O2 2.160(3) . ?
Zn2 O12 2.023(3) . ?
Zn2 O16 2.039(4) 1_454 ?
Zn2 O9 2.050(3) . ?
Zn2 O10 2.067(3) . ?
Zn2 O2 2.188(3) 1_565 ?
Zn2 O11 2.284(4) . ?
O1 H48 0.84(3) . ?
O1 H49 0.84(3) . ?
O4 C1 1.252(6) . ?
O5 C1 1.248(6) . ?
O6 C9 1.252(5) . ?
O7 C16 1.242(6) . ?
O8 C24 1.250(5) . ?
O9 C24 1.270(5) . ?
O10 H54 0.82(3) . ?
O10 H55 0.85(3) . ?
O11 H56 0.86(3) . ?
O11 H57 0.83(3) . ?
O12 C25 1.259(5) . ?
O13 C25 1.245(6) . ?
O14 C33 1.222(6) . ?
O15 C40 1.225(6) . ?
O16 C48 1.257(6) . ?
O17 C48 1.255(6) . ?
O18 H58 0.84(3) . ?
O18 H59 0.85(3) . ?
O19 H60 0.84(3) . ?
O19 H61 0.83(3) . ?
O20 H62 0.84(3) . ?
O20 H63 0.83(3) . ?
O21 H64 0.86(3) . ?
O21 H65 0.86(3) . ?
N1 C9 1.318(6) . ?
N1 C2 1.475(6) . ?
N1 H1 0.8800 . ?
N2 C16 1.336(6) . ?
N2 C17 1.465(6) . ?
N2 H2A 0.8800 . ?
N3 C33 1.343(6) . ?
N3 C26 1.461(5) . ?
N3 H3 0.8800 . ?
N4 C40 1.342(6) . ?
N4 C41 1.461(6) . ?
N4 H4A 0.8800 . ?
C1 C2 1.533(6) . ?
O2 H50 0.85(3) . ?
O2 H51 0.86(3) . ?
O3 H52 0.81(3) . ?
O3 H53 0.85(3) . ?
C2 C3 1.520(7) . ?
C2 H2 0.95(6) . ?
C11 C10 1.378(7) . ?
C11 C12 1.391(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(7) . ?
C13 C16 1.500(6) . ?
C14 C15 1.385(6) . ?
C14 H14 0.9500 . ?
C15 C10 1.402(7) . ?
C15 H15 0.9500 . ?
C17 C18 1.520(7) . ?
C17 C24 1.527(7) . ?
C17 H17 1.0000 . ?
C18 C19 1.383(7) . ?
C18 C23 1.389(7) . ?
C19 C20 1.371(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C25 C26 1.539(6) . ?
C26 C27 1.511(7) . ?
C26 H26 1.0000 . ?
C27 C32 1.358(8) . ?
C27 C28 1.402(7) . ?
C28 C29 1.386(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.365(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(9) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.502(6) . ?
C34 C39 1.385(6) . ?
C34 C35 1.395(6) . ?
C35 C36 1.380(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(7) . ?
C37 C40 1.501(7) . ?
C38 C39 1.377(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C41 C42B 1.47(4) . ?
C41 C48 1.540(7) . ?
C41 C42A 1.59(4) . ?
C41 H411 0.99(6) . ?
C42A C47A 1.34(5) . ?
C42A C43A 1.40(2) . ?
C43A C44A 1.36(2) . ?
C43A H43A 0.9500 . ?
C44A C45A 1.41(2) . ?
C44A H44A 0.9500 . ?
C45A C46A 1.40(2) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.40(2) . ?
C46A H46A 0.9500 . ?
C47A H47A 0.9500 . ?
C42B C43B 1.39(2) . ?
C42B C47B 1.42(4) . ?
C43B C44B 1.370(19) . ?
C43B H43B 0.9500 . ?
C44B C45B 1.38(2) . ?
C44B H44B 0.9500 . ?
C45B C46B 1.34(2) . ?
C45B H45B 0.9500 . ?
C46B C47B 1.38(2) . ?
C46B H46B 0.9500 . ?
C47B H47B 0.9500 . ?
C3 C8 1.393(7) . ?
C3 C4 1.398(8) . ?
C4 C5 1.404(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.503(6) . ?

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 O17 85.53(13) . 1_444 ?
O4 Zn1 O13 90.43(12) . 1_545 ?
O17 Zn1 O13 95.56(14) 1_444 1_545 ?
O4 Zn1 O1 85.69(14) . . ?
O17 Zn1 O1 93.01(14) 1_444 . ?
O13 Zn1 O1 170.29(14) 1_545 . ?
O4 Zn1 O3 92.57(13) . . ?
O17 Zn1 O3 177.44(13) 1_444 . ?
O13 Zn1 O3 86.16(14) 1_545 . ?
O1 Zn1 O3 85.13(14) . . ?
O4 Zn1 O2 172.90(13) . . ?
O17 Zn1 O2 88.89(13) 1_444 . ?
O13 Zn1 O2 94.49(13) 1_545 . ?
O1 Zn1 O2 90.23(14) . . ?
O3 Zn1 O2 92.87(13) . . ?
O12 Zn2 O16 98.97(14) . 1_454 ?
O12 Zn2 O9 87.52(13) . . ?
O16 Zn2 O9 92.44(14) 1_454 . ?
O12 Zn2 O10 169.13(14) . . ?
O16 Zn2 O10 91.90(14) 1_454 . ?
O9 Zn2 O10 92.10(13) . . ?
O12 Zn2 O2 87.90(13) . 1_565 ?
O16 Zn2 O2 94.73(14) 1_454 1_565 ?
O9 Zn2 O2 172.02(13) . 1_565 ?
O10 Zn2 O2 91.17(13) . 1_565 ?
O12 Zn2 O11 84.14(13) . . ?
O16 Zn2 O11 174.54(14) 1_454 . ?
O9 Zn2 O11 83.18(13) . . ?
O10 Zn2 O11 85.03(14) . . ?
O2 Zn2 O11 89.85(13) 1_565 . ?
Zn1 O1 H48 111(4) . . ?
Zn1 O1 H49 124(4) . . ?
H48 O1 H49 103(5) . . ?
C1 O4 Zn1 130.2(3) . . ?
C24 O9 Zn2 128.4(3) . . ?
Zn2 O10 H54 120(4) . . ?
Zn2 O10 H55 106(4) . . ?
H54 O10 H55 111(5) . . ?
Zn2 O11 H56 119(4) . . ?
Zn2 O11 H57 102(4) . . ?
H56 O11 H57 108(5) . . ?
C25 O12 Zn2 131.7(3) . . ?
C25 O13 Zn1 132.7(3) . 1_565 ?
C48 O16 Zn2 134.5(3) . 1_656 ?
C48 O17 Zn1 132.5(3) . 1_666 ?
H58 O18 H59 107(5) . . ?
H60 O19 H61 108(6) . . ?
H62 O20 H63 113(7) . . ?
H64 O21 H65 101(6) . . ?
C9 N1 C2 121.1(4) . . ?
C9 N1 H1 119.5 . . ?
C2 N1 H1 119.5 . . ?
C16 N2 C17 120.0(4) . . ?
C16 N2 H2A 120.0 . . ?
C17 N2 H2A 120.0 . . ?
C33 N3 C26 119.7(4) . . ?
C33 N3 H3 120.1 . . ?
C26 N3 H3 120.1 . . ?
C40 N4 C41 121.3(4) . . ?
C40 N4 H4A 119.3 . . ?
C41 N4 H4A 119.3 . . ?
O5 C1 O4 127.4(4) . . ?
O5 C1 C2 117.0(4) . . ?
O4 C1 C2 115.6(4) . . ?
Zn1 O2 Zn2 111.44(15) . 1_545 ?
Zn1 O2 H50 119(4) . . ?
Zn2 O2 H50 108(4) 1_545 . ?
Zn1 O2 H51 113(4) . . ?
Zn2 O2 H51 105(4) 1_545 . ?
H50 O2 H51 100(4) . . ?
Zn1 O3 H52 120(5) . . ?
Zn1 O3 H53 95(4) . . ?
H52 O3 H53 106(5) . . ?
N1 C2 C3 113.6(4) . . ?
N1 C2 C1 110.6(4) . . ?
C3 C2 C1 107.4(4) . . ?
N1 C2 H2 110(3) . . ?
C3 C2 H2 110(3) . . ?
C1 C2 H2 105(3) . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.2(4) . . ?
C12 C13 C16 118.9(4) . . ?
C14 C13 C16 121.9(4) . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 120.1(4) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
O7 C16 N2 120.6(4) . . ?
O7 C16 C13 120.1(4) . . ?
N2 C16 C13 119.3(4) . . ?
N2 C17 C18 113.1(4) . . ?
N2 C17 C24 110.1(4) . . ?
C18 C17 C24 107.2(4) . . ?
N2 C17 H17 108.8 . . ?
C18 C17 H17 108.8 . . ?
C24 C17 H17 108.8 . . ?
C19 C18 C23 119.5(5) . . ?
C19 C18 C17 118.9(4) . . ?
C23 C18 C17 121.5(4) . . ?
C20 C19 C18 120.5(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 119.4(6) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C18 120.0(5) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
O8 C24 O9 126.2(4) . . ?
O8 C24 C17 117.7(4) . . ?
O9 C24 C17 116.1(4) . . ?
O13 C25 O12 127.4(4) . . ?
O13 C25 C26 117.5(4) . . ?
O12 C25 C26 115.0(4) . . ?
N3 C26 C27 112.8(4) . . ?
N3 C26 C25 109.6(4) . . ?
C27 C26 C25 109.2(4) . . ?
N3 C26 H26 108.4 . . ?
C27 C26 H26 108.4 . . ?
C25 C26 H26 108.4 . . ?
C32 C27 C28 118.4(5) . . ?
C32 C27 C26 122.3(5) . . ?
C28 C27 C26 119.1(5) . . ?
C29 C28 C27 119.8(6) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 120.5(6) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 119.5(6) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.0(6) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 121.7(6) . . ?
C27 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
O14 C33 N3 121.6(4) . . ?
O14 C33 C34 121.7(4) . . ?
N3 C33 C34 116.7(4) . . ?
C39 C34 C35 118.8(4) . . ?
C39 C34 C33 116.9(4) . . ?
C35 C34 C33 124.2(4) . . ?
C36 C35 C34 120.4(4) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 118.6(4) . . ?
C38 C37 C40 123.9(4) . . ?
C36 C37 C40 117.5(4) . . ?
C39 C38 C37 120.6(5) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C34 120.9(5) . . ?
C38 C39 H39 119.5 . . ?
C34 C39 H39 119.5 . . ?
O15 C40 N4 122.3(4) . . ?
O15 C40 C37 121.2(4) . . ?
N4 C40 C37 116.5(5) . . ?
N4 C41 C42B 111.8(12) . . ?
N4 C41 C48 107.5(4) . . ?
C42B C41 C48 108.9(15) . . ?
N4 C41 C42A 111.8(16) . . ?
C48 C41 C42A 115.2(18) . . ?
N4 C41 H411 110(3) . . ?
C42B C41 H411 110(3) . . ?
C48 C41 H411 109(3) . . ?
C42A C41 H411 103(4) . . ?
C47A C42A C43A 122(3) . . ?
C47A C42A C41 119(2) . . ?
C43A C42A C41 118(3) . . ?
C44A C43A C42A 120(2) . . ?
C44A C43A H43A 119.9 . . ?
C42A C43A H43A 119.9 . . ?
C43A C44A C45A 117(2) . . ?
C43A C44A H44A 121.5 . . ?
C45A C44A H44A 121.5 . . ?
C46A C45A C44A 123(3) . . ?
C46A C45A H45A 118.6 . . ?
C44A C45A H45A 118.6 . . ?
C45A C46A C47A 117(3) . . ?
C45A C46A H46A 121.3 . . ?
C47A C46A H46A 121.3 . . ?
C42A C47A C46A 119(3) . . ?
C42A C47A H47A 120.4 . . ?
C46A C47A H47A 120.4 . . ?
C43B C42B C47B 113(3) . . ?
C43B C42B C41 123(2) . . ?
C47B C42B C41 123.3(18) . . ?
C44B C43B C42B 122(2) . . ?
C44B C43B H43B 119.1 . . ?
C42B C43B H43B 119.1 . . ?
C43B C44B C45B 123.3(15) . . ?
C43B C44B H44B 118.4 . . ?
C45B C44B H44B 118.4 . . ?
C46B C45B C44B 116.1(18) . . ?
C46B C45B H45B 121.9 . . ?
C44B C45B H45B 121.9 . . ?
C45B C46B C47B 121(2) . . ?
C45B C46B H46B 119.4 . . ?
C47B C46B H46B 119.4 . . ?
C46B C47B C42B 123.6(19) . . ?
C46B C47B H47B 118.2 . . ?
C42B C47B H47B 118.2 . . ?
O17 C48 O16 126.7(5) . . ?
O17 C48 C41 116.2(4) . . ?
O16 C48 C41 117.1(4) . . ?
C8 C3 C4 118.8(5) . . ?
C8 C3 C2 120.7(5) . . ?
C4 C3 C2 120.5(5) . . ?
C3 C4 C5 119.7(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.1(6) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.2(6) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 118.5(6) . . ?
C8 C7 H7 120.8 . . ?
C6 C7 H7 120.8 . . ?
C7 C8 C3 121.7(6) . . ?
C7 C8 H8 119.2 . . ?
C3 C8 H8 119.2 . . ?
O6 C9 N1 123.4(4) . . ?
O6 C9 C10 119.0(4) . . ?
N1 C9 C10 117.6(4) . . ?
C11 C10 C15 119.6(4) . . ?
C11 C10 C9 123.1(4) . . ?
C15 C10 C9 117.3(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O10 H54 O7 0.82(3) 1.93(3) 2.743(5) 174(6) 2 yes
O10 H55 O8 0.85(3) 1.83(3) 2.626(5) 156(6) . yes
O11 H57 O19 0.83(3) 2.02(3) 2.814(5) 161(6) . yes
O18 H58 O17 0.84(3) 2.01(3) 2.833(5) 169(6) . yes
O18 H59 O8 0.85(3) 2.02(3) 2.862(5) 171(8) 2_656 yes
O19 H60 O5 0.84(3) 2.02(4) 2.843(5) 166(11) 2_656 yes
O19 H61 O12 0.83(3) 2.03(7) 2.773(5) 148(11) . yes
O20 H63 O7 0.83(3) 2.13(8) 2.808(5) 139(11) 2_545 yes
O21 H64 O6 0.86(3) 1.89(4) 2.716(5) 161(11) 2_646 yes
O21 H65 O11 0.86(3) 2.29(11) 2.749(6) 114(9) 1_545 yes
N1 H1 O18 0.88 2.17 2.967(5) 150.7 1_444 yes
N2 H2A O19 0.88 2.62 3.468(6) 161.1 . yes
O1 H48 O14 0.84(3) 1.91(3) 2.743(5) 170(6) 2_646 yes
O2 H50 O20 0.85(3) 1.79(3) 2.640(5) 177(7) . yes
O2 H51 O21 0.86(3) 1.77(3) 2.613(5) 168(6) . yes
O3 H52 O6 0.81(3) 1.99(3) 2.799(5) 174(6) 2_646 yes
O3 H53 O4 0.85(3) 2.62(6) 3.027(5) 111(5) . yes
O3 H53 O5 0.85(3) 1.91(3) 2.744(5) 168(6) . yes

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.077



