# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_C20ZB57_0m_aa
_database_code_depnum_ccdc_archive 'CCDC 2083739'
loop_
_audit_author_name
_audit_author_address
'M. Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2021-07-26 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         'C27 H25 N3 O6 Zn'
_chemical_formula_sum            'C27 H25 N3 O6 Zn'
_chemical_formula_weight         552.87

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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.0509(7)
_cell_length_b                   10.1555(5)
_cell_length_c                   17.9303(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.030(2)
_cell_angle_gamma                90
_cell_volume                     2492.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9909
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      30.36

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    1.033
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6269
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7618
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.320
_diffrn_reflns_theta_max         30.585
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7618
_reflns_number_gt                6307
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0713P)²+3.7346P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7618
_refine_ls_number_parameters     306
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1521
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.22293(13) 0.71661(16) 0.60649(10) 0.0267(3) Uani 1 1 d . . . . .
Zn1 Zn 0.27894(2) 0.56139(3) 0.66681(2) 0.02625(10) Uani 1 1 d . U . . .
O2 O 0.34586(14) 0.7967(2) 0.69190(12) 0.0420(5) Uani 1 1 d . . . . .
O3 O 0.24511(15) 1.0385(2) 0.72762(11) 0.0368(5) Uani 1 1 d . . . . .
O4 O 0.37491(12) 0.49257(19) 0.55758(10) 0.0260(3) Uani 1 1 d . U . . .
O5 O 0.41339(12) 0.49696(18) 0.68523(9) 0.0246(3) Uani 1 1 d . . . . .
O6 O 0.47163(13) 0.19028(18) 0.58262(10) 0.0275(3) Uani 1 1 d . . . . .
N1 N 0.32210(14) 1.04665(18) 0.63032(11) 0.0201(3) Uani 1 1 d . . . . .
H1 H 0.363008 1.089057 0.608281 0.024 Uiso 1 1 calc R U . . .
N2 N 0.55181(13) 0.36996(18) 0.55528(10) 0.0189(3) Uani 1 1 d . . . . .
H2 H 0.586845 0.405691 0.525639 0.023 Uiso 1 1 calc R U . . .
C1 C 0.27952(16) 0.8108(2) 0.63451(13) 0.0231(4) Uani 1 1 d . . . . .
C2 C 0.26744(15) 0.9397(2) 0.59154(12) 0.0193(4) Uani 1 1 d . . . . .
C3 C 0.21422(17) 0.9437(2) 0.51944(13) 0.0229(4) Uani 1 1 d . . . . .
H3 H 0.184587 0.862236 0.501397 0.028 Uiso 1 1 calc R U . . .
C4 C 0.19340(19) 1.0507(2) 0.46340(14) 0.0280(5) Uani 1 1 d . . . . .
C5 C 0.1113(2) 1.0379(3) 0.40351(16) 0.0388(6) Uani 1 1 d . . . . .
H5 H 0.072075 0.961121 0.400676 0.047 Uiso 1 1 calc R U . . .
C6 C 0.0855(3) 1.1346(4) 0.34785(17) 0.0492(8) Uani 1 1 d . . . . .
H6 H 0.028323 1.124707 0.308236 0.059 Uiso 1 1 calc R U . . .
C7 C 0.1427(3) 1.2442(4) 0.3503(2) 0.0625(11) Uani 1 1 d . . . . .
H7 H 0.125476 1.310535 0.312294 0.075 Uiso 1 1 calc R U . . .
C8 C 0.2255(3) 1.2581(4) 0.4082(2) 0.0611(11) Uani 1 1 d . . . . .
H8 H 0.265751 1.333563 0.409434 0.073 Uiso 1 1 calc R U . . .
C9 C 0.2502(2) 1.1630(3) 0.46454(18) 0.0409(7) Uani 1 1 d . . . . .
H9 H 0.306710 1.174614 0.504524 0.049 Uiso 1 1 calc R U . . .
C10 C 0.31261(18) 1.0843(3) 0.69992(14) 0.0276(5) Uani 1 1 d . . . . .
C11 C 0.3860(2) 1.1810(3) 0.74218(16) 0.0363(6) Uani 1 1 d . . . . .
H11A H 0.426670 1.212884 0.708203 0.055 Uiso 1 1 calc R U . . .
H11B H 0.427321 1.137857 0.786804 0.055 Uiso 1 1 calc R U . . .
H11C H 0.351800 1.255459 0.759141 0.055 Uiso 1 1 calc R U . . .
C12 C 0.43458(15) 0.4777(2) 0.62012(12) 0.0198(4) Uani 1 1 d . U . . .
C13 C 0.53872(15) 0.4387(2) 0.62121(12) 0.0186(4) Uani 1 1 d . . . . .
C14 C 0.61175(16) 0.4762(2) 0.67917(13) 0.0235(4) Uani 1 1 d . . . . .
H14 H 0.592347 0.531044 0.716016 0.028 Uiso 1 1 calc R U . . .
C15 C 0.71671(17) 0.4467(2) 0.69524(15) 0.0267(5) Uani 1 1 d . . . . .
C16 C 0.7621(2) 0.3657(3) 0.6514(2) 0.0454(8) Uani 1 1 d . . . . .
H16 H 0.725240 0.329358 0.604981 0.054 Uiso 1 1 calc R U . . .
C17 C 0.8614(2) 0.3374(4) 0.6752(3) 0.0614(11) Uani 1 1 d . . . . .
H17 H 0.891060 0.279994 0.645214 0.074 Uiso 1 1 calc R U . . .
C18 C 0.9176(2) 0.3913(3) 0.7414(2) 0.0472(8) Uani 1 1 d . . . . .
H18 H 0.985124 0.370747 0.757162 0.057 Uiso 1 1 calc R U . . .
C19 C 0.8746(2) 0.4745(4) 0.78387(19) 0.0453(8) Uani 1 1 d . . . . .
H19 H 0.912965 0.513629 0.828840 0.054 Uiso 1 1 calc R U . . .
C20 C 0.7752(2) 0.5025(4) 0.76193(16) 0.0385(6) Uani 1 1 d . . . . .
H20 H 0.746389 0.560092 0.792361 0.046 Uiso 1 1 calc R U . . .
C21 C 0.51116(16) 0.2507(2) 0.53769(12) 0.0216(4) Uani 1 1 d . . . . .
C22 C 0.5166(2) 0.1953(3) 0.46093(15) 0.0322(5) Uani 1 1 d . . . . .
H22A H 0.451734 0.198753 0.426389 0.048 Uiso 1 1 calc R U . . .
H22B H 0.538939 0.103741 0.467047 0.048 Uiso 1 1 calc R U . . .
H22C H 0.562581 0.247444 0.439354 0.048 Uiso 1 1 calc R U . . .
N3 N 0.1727(3) 0.4301(4) 0.6046(2) 0.0645(4) Uani 1 1 d . U . . .
C23 C 0.1457(3) 0.3224(5) 0.6349(3) 0.0645(4) Uani 1 1 d . U . . .
H23 H 0.174085 0.301592 0.686836 0.077 Uiso 1 1 calc R U . . .
C24 C 0.0779(3) 0.2409(5) 0.5931(3) 0.0645(4) Uani 1 1 d . U . . .
H24 H 0.060933 0.164077 0.617461 0.077 Uiso 1 1 calc R U . . .
C25 C 0.0340(3) 0.2609(5) 0.5212(3) 0.0645(4) Uani 1 1 d . U . . .
H25 H -0.013905 0.201768 0.494053 0.077 Uiso 1 1 calc R U . . .
C26 C 0.0613(3) 0.3730(5) 0.4872(3) 0.0645(4) Uani 1 1 d . U . . .
H26 H 0.031255 0.394655 0.435761 0.077 Uiso 1 1 calc R U . . .
C27 C 0.1345(3) 0.4540(5) 0.5304(3) 0.0645(4) Uani 1 1 d . . . . .
H27 H 0.157300 0.527331 0.506550 0.077 Uiso 1 1 calc R 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
O1 C1 1.272(3) . ?
O1 Zn1 1.9724(17) . ?
Zn1 O5 1.9557(16) . ?
Zn1 O3 2.0098(18) 2_546 ?
Zn1 N3 2.122(3) . ?
Zn1 C1 2.598(2) . ?
O2 C1 1.231(3) . ?
O3 C10 1.255(3) . ?
O4 C12 1.249(3) . ?
O5 C12 1.283(3) . ?
O6 C21 1.239(3) . ?
N1 C10 1.340(3) . ?
N1 C2 1.418(3) . ?
N1 H1 0.8800 . ?
N2 C21 1.346(3) . ?
N2 C13 1.420(3) . ?
N2 H2 0.8800 . ?
C1 C2 1.510(3) . ?
C2 C3 1.340(3) . ?
C3 C4 1.464(3) . ?
C3 H3 0.9500 . ?
C4 C9 1.389(4) . ?
C4 C5 1.393(4) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.367(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.499(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.512(3) . ?
C13 C14 1.340(3) . ?
C14 C15 1.468(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.388(4) . ?
C15 C20 1.408(4) . ?
C16 C17 1.394(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.366(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.504(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N3 C23 1.315(6) . ?
N3 C27 1.339(6) . ?
C23 C24 1.354(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.314(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.405(6) . ?
C26 H26 0.9500 . ?
C27 H27 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
C1 O1 Zn1 104.33(14) . . ?
O5 Zn1 O1 127.65(7) . . ?
O5 Zn1 O3 99.41(7) . 2_546 ?
O1 Zn1 O3 118.54(8) . 2_546 ?
O5 Zn1 N3 114.63(12) . . ?
O1 Zn1 N3 93.87(13) . . ?
O3 Zn1 N3 100.08(13) 2_546 . ?
O5 Zn1 C1 108.20(7) . . ?
O1 Zn1 C1 28.32(7) . . ?
O3 Zn1 C1 109.40(8) 2_546 . ?
N3 Zn1 C1 122.18(13) . . ?
C10 O3 Zn1 129.24(17) . 2_556 ?
C12 O5 Zn1 108.11(14) . . ?
C10 N1 C2 121.22(19) . . ?
C10 N1 H1 119.4 . . ?
C2 N1 H1 119.4 . . ?
C21 N2 C13 120.63(18) . . ?
C21 N2 H2 119.7 . . ?
C13 N2 H2 119.7 . . ?
O2 C1 O1 122.1(2) . . ?
O2 C1 C2 120.3(2) . . ?
O1 C1 C2 117.53(19) . . ?
O2 C1 Zn1 74.97(14) . . ?
O1 C1 Zn1 47.35(11) . . ?
C2 C1 Zn1 162.51(16) . . ?
C3 C2 N1 124.9(2) . . ?
C3 C2 C1 119.5(2) . . ?
N1 C2 C1 115.33(18) . . ?
C2 C3 C4 131.8(2) . . ?
C2 C3 H3 114.1 . . ?
C4 C3 H3 114.1 . . ?
C9 C4 C5 117.4(2) . . ?
C9 C4 C3 125.0(2) . . ?
C5 C4 C3 117.6(2) . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 119.8(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 120.9(3) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
O3 C10 N1 120.4(2) . . ?
O3 C10 C11 122.5(2) . . ?
N1 C10 C11 117.1(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 O5 123.5(2) . . ?
O4 C12 C13 119.69(19) . . ?
O5 C12 C13 116.78(18) . . ?
C14 C13 N2 124.38(19) . . ?
C14 C13 C12 120.3(2) . . ?
N2 C13 C12 115.13(18) . . ?
C13 C14 C15 130.8(2) . . ?
C13 C14 H14 114.6 . . ?
C15 C14 H14 114.6 . . ?
C16 C15 C20 117.7(2) . . ?
C16 C15 C14 125.4(2) . . ?
C20 C15 C14 116.9(2) . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 119.0(3) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 120.7(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 120.9(3) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
O6 C21 N2 121.5(2) . . ?
O6 C21 C22 122.2(2) . . ?
N2 C21 C22 116.4(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 N3 C27 118.3(4) . . ?
C23 N3 Zn1 122.7(3) . . ?
C27 N3 Zn1 119.0(3) . . ?
N3 C23 C24 120.8(4) . . ?
N3 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 124.4(5) . . ?
C25 C24 H24 117.8 . . ?
C23 C24 H24 117.8 . . ?
C24 C25 C26 116.3(4) . . ?
C24 C25 H25 121.9 . . ?
C26 C25 H25 121.9 . . ?
C25 C26 C27 118.6(4) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
N3 C27 C26 121.4(5) . . ?
N3 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?

_refine_diff_density_max         2.036
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.094



####################################################################### 
# 
# 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_C20YB49C_0m_b1_pl
_database_code_depnum_ccdc_archive 'CCDC 2083740'
loop_
_audit_author_name
_audit_author_address
'M. Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_vrf_PLAT420_C20YB49C_0m_b1_pl   
;
PROBLEM: D-H Bond Without Acceptor  O1W      --H1WO
RESPONSE: the bond lenght O3 to O1w is 3.581, and the bond lenght H1WO to O3 is 2.7755
     
;
_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H38 N4 O6 Zn, C2 H6 O'
_chemical_formula_sum            'C46 H44 N4 O7 Zn'
_chemical_formula_weight         830.22

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   31.098(3)
_cell_length_b                   5.7190(4)
_cell_length_c                   23.853(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.322(4)
_cell_angle_gamma                90
_cell_volume                     4071.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7533
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      30.01

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    0.660
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37250
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.529
_diffrn_reflns_theta_max         30.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6212
_reflns_number_gt                4682
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0515P)²+15.3268P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6212
_refine_ls_number_parameters     265
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1325
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.000000 0.54992(7) 0.250000 0.02256(12) Uani 1 2 d S T P . .
O1 O 0.04939(7) 0.3247(3) 0.25878(8) 0.0243(4) Uani 1 1 d . . . . .
O2 O 0.08311(7) 0.6252(3) 0.22962(8) 0.0295(4) Uani 1 1 d . . . . .
O3 O 0.14462(8) 0.2718(4) 0.35932(9) 0.0369(5) Uani 1 1 d . . . . .
N1 N 0.12540(8) 0.0523(4) 0.27772(9) 0.0259(5) Uani 1 1 d . . . . .
H1 H 0.121464 -0.088464 0.262193 0.031 Uiso 1 1 calc R U . . .
N3 N 0.01726(8) 0.7190(4) 0.32739(9) 0.0241(5) Uani 1 1 d . . . . .
C1 C 0.08231(10) 0.4167(4) 0.24387(10) 0.0232(5) Uani 1 1 d . . . . .
C2 C 0.11924(9) 0.2522(4) 0.24106(11) 0.0233(5) Uani 1 1 d . . . . .
C3 C 0.14206(9) 0.2943(4) 0.20225(11) 0.0240(5) Uani 1 1 d . . . . .
H3 H 0.133606 0.434580 0.180634 0.029 Uiso 1 1 calc R U . . .
C4 C 0.17750(9) 0.1645(5) 0.18704(11) 0.0269(5) Uani 1 1 d . . . . .
C5 C 0.19572(11) 0.2670(7) 0.14563(15) 0.0418(8) Uani 1 1 d . . . . .
H5 H 0.183916 0.410939 0.127972 0.050 Uiso 1 1 calc R U . . .
C6 C 0.23068(13) 0.1616(9) 0.13008(18) 0.0598(11) Uani 1 1 d . . . . .
H6 H 0.242904 0.233956 0.102132 0.072 Uiso 1 1 calc R U . . .
C7 C 0.24789(12) -0.0483(8) 0.15501(18) 0.0574(11) Uani 1 1 d . . . . .
H7 H 0.272211 -0.119226 0.144661 0.069 Uiso 1 1 calc R U . . .
C8 C 0.22983(11) -0.1548(6) 0.19479(14) 0.0406(7) Uani 1 1 d . . . . .
H8 H 0.241429 -0.300606 0.211406 0.049 Uiso 1 1 calc R U . . .
C9 C 0.19490(9) -0.0512(5) 0.21085(12) 0.0305(6) Uani 1 1 d . . . . .
H9 H 0.182585 -0.126876 0.238261 0.037 Uiso 1 1 calc R U . . .
C10 C 0.13727(8) 0.0774(4) 0.33636(11) 0.0226(5) Uani 1 1 d . . . . .
C11 C 0.14178(11) -0.1451(6) 0.37139(14) 0.0363(7) Uani 1 1 d . . . . .
H11A H 0.129424 -0.275858 0.345280 0.055 Uiso 1 1 calc R U . . .
H11B H 0.125340 -0.129476 0.400734 0.055 Uiso 1 1 calc R U . . .
H11C H 0.173500 -0.174559 0.390929 0.055 Uiso 1 1 calc R U . . .
C23 C 0.00039(10) 0.9277(4) 0.33576(11) 0.0264(5) Uani 1 1 d . . . . .
H23 H -0.016774 1.013374 0.302958 0.032 Uiso 1 1 calc R U . . .
C24 C 0.00745(10) 1.0208(4) 0.39114(12) 0.0285(6) Uani 1 1 d . . . . .
H24 H -0.004209 1.170466 0.396145 0.034 Uiso 1 1 calc R U . . .
C25 C 0.03168(9) 0.8944(5) 0.43934(11) 0.0259(5) Uani 1 1 d . . . . .
H25 H 0.036538 0.956749 0.477526 0.031 Uiso 1 1 calc R U . . .
C26 C 0.04889(9) 0.6750(4) 0.43152(10) 0.0208(5) Uani 1 1 d . . . . .
C27 C 0.04118(9) 0.5973(4) 0.37398(10) 0.0217(5) Uani 1 1 d . . . . .
H27 H 0.053463 0.451154 0.367459 0.026 Uiso 1 1 calc R U . . .
C28 C 0.07265(9) 0.5208(5) 0.48064(10) 0.0240(5) Uani 1 1 d . . . . .
C29 C 0.10725(10) 0.3736(5) 0.47625(12) 0.0299(6) Uani 1 1 d . . . . .
H29 H 0.117453 0.378205 0.442287 0.036 Uiso 1 1 calc R U . . .
C30 C 0.12695(11) 0.2196(6) 0.52145(14) 0.0386(7) Uani 1 1 d . . . . .
H30 H 0.150571 0.119799 0.518228 0.046 Uiso 1 1 calc R U . . .
C31 C 0.11209(11) 0.2116(6) 0.57134(13) 0.0414(8) Uani 1 1 d . . . . .
H31 H 0.125233 0.104804 0.601841 0.050 Uiso 1 1 calc R U . . .
C32 C 0.07822(11) 0.3592(6) 0.57644(12) 0.0390(8) Uani 1 1 d . . . . .
H32 H 0.068325 0.355194 0.610653 0.047 Uiso 1 1 calc R U . . .
C33 C 0.05862(9) 0.5136(5) 0.53155(11) 0.0294(6) Uani 1 1 d . . . . .
H33 H 0.035465 0.615265 0.535397 0.035 Uiso 1 1 calc R U . . .
O1W O 0.2266(4) 1.000(2) -0.0225(5) 0.192(5) Uani 0.5 1 d D . P A -1
H1WO H 0.204307 0.940090 -0.046797 0.230 Uiso 0.5 1 calc R U P A -1
C1W C 0.2419(8) 0.598(3) 0.0052(12) 0.192(5) Uani 0.5 1 d D . P A -1
H1WA H 0.266178 0.483795 0.018026 0.287 Uiso 0.5 1 calc R U P A -1
H1WB H 0.225890 0.612261 0.035072 0.287 Uiso 0.5 1 calc R U P A -1
H1WC H 0.221014 0.545151 -0.031562 0.287 Uiso 0.5 1 calc R U P A -1
C2W C 0.2607(7) 0.827(4) -0.0038(12) 0.192(5) Uani 0.5 1 d D . P A -1
H2WA H 0.282208 0.878940 0.033236 0.230 Uiso 0.5 1 calc R U P A -1
H2WB H 0.277328 0.811783 -0.033445 0.230 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9702(19) 2 ?
Zn1 O1 1.9702(19) . ?
Zn1 N3 2.019(2) 2 ?
Zn1 N3 2.019(2) . ?
O1 C1 1.287(3) . ?
O2 C1 1.242(3) . ?
O3 C10 1.232(3) . ?
N1 C10 1.350(3) . ?
N1 C2 1.419(3) . ?
N1 H1 0.8800 . ?
N3 C23 1.341(3) . ?
N3 C27 1.345(3) . ?
C1 C2 1.501(4) . ?
C2 C3 1.337(4) . ?
C3 C4 1.457(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(4) . ?
C4 C9 1.402(4) . ?
C5 C6 1.382(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.507(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.398(3) . ?
C26 C28 1.487(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(4) . ?
C28 C33 1.401(4) . ?
C29 C30 1.394(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
O1W C2W 1.426(9) . ?
O1W H1WO 0.8400 . ?
C1W C2W 1.479(9) . ?
C1W H1WA 0.9800 . ?
C1W H1WB 0.9800 . ?
C1W H1WC 0.9800 . ?
C2W H2WA 0.9900 . ?
C2W H2WB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 98.34(11) 2 . ?
O1 Zn1 N3 102.54(8) 2 2 ?
O1 Zn1 N3 114.17(8) . 2 ?
O1 Zn1 N3 114.17(8) 2 . ?
O1 Zn1 N3 102.54(8) . . ?
N3 Zn1 N3 122.74(12) 2 . ?
C1 O1 Zn1 111.12(15) . . ?
C10 N1 C2 120.2(2) . . ?
C10 N1 H1 119.9 . . ?
C2 N1 H1 119.9 . . ?
C23 N3 C27 119.1(2) . . ?
C23 N3 Zn1 123.23(18) . . ?
C27 N3 Zn1 116.80(16) . . ?
O2 C1 O1 123.1(3) . . ?
O2 C1 C2 121.0(2) . . ?
O1 C1 C2 115.7(2) . . ?
C3 C2 N1 124.5(2) . . ?
C3 C2 C1 118.7(2) . . ?
N1 C2 C1 116.7(2) . . ?
C2 C3 C4 131.8(2) . . ?
C2 C3 H3 114.1 . . ?
C4 C3 H3 114.1 . . ?
C5 C4 C9 117.9(3) . . ?
C5 C4 C3 116.6(3) . . ?
C9 C4 C3 125.5(3) . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.5(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
O3 C10 N1 121.3(2) . . ?
O3 C10 C11 122.6(2) . . ?
N1 C10 C11 116.1(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C23 C24 121.4(2) . . ?
N3 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C23 C24 C25 119.6(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 119.8(2) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C27 116.8(2) . . ?
C25 C26 C28 123.5(2) . . ?
C27 C26 C28 119.7(2) . . ?
N3 C27 C26 123.3(2) . . ?
N3 C27 H27 118.3 . . ?
C26 C27 H27 118.3 . . ?
C29 C28 C33 118.8(3) . . ?
C29 C28 C26 121.5(2) . . ?
C33 C28 C26 119.6(3) . . ?
C28 C29 C30 120.3(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 120.0(3) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 120.7(3) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
C2W O1W H1WO 109.5 . . ?
C2W C1W H1WA 109.5 . . ?
C2W C1W H1WB 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
C2W C1W H1WC 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?
O1W C2W C1W 111.6(9) . . ?
O1W C2W H2WA 109.3 . . ?
C1W C2W H2WA 109.3 . . ?
O1W C2W H2WB 109.3 . . ?
C1W C2W H2WB 109.3 . . ?
H2WA C2W H2WB 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 4.3(3) . . . . ?
Zn1 O1 C1 C2 -172.09(15) . . . . ?
C10 N1 C2 C3 121.2(3) . . . . ?
C10 N1 C2 C1 -63.1(3) . . . . ?
O2 C1 C2 C3 -27.9(3) . . . . ?
O1 C1 C2 C3 148.6(2) . . . . ?
O2 C1 C2 N1 156.2(2) . . . . ?
O1 C1 C2 N1 -27.3(3) . . . . ?
N1 C2 C3 C4 -1.0(4) . . . . ?
C1 C2 C3 C4 -176.6(2) . . . . ?
C2 C3 C4 C5 -176.9(3) . . . . ?
C2 C3 C4 C9 2.4(5) . . . . ?
C9 C4 C5 C6 -1.9(5) . . . . ?
C3 C4 C5 C6 177.4(3) . . . . ?
C4 C5 C6 C7 0.5(6) . . . . ?
C5 C6 C7 C8 0.9(7) . . . . ?
C6 C7 C8 C9 -1.0(6) . . . . ?
C7 C8 C9 C4 -0.3(5) . . . . ?
C5 C4 C9 C8 1.7(4) . . . . ?
C3 C4 C9 C8 -177.5(3) . . . . ?
C2 N1 C10 O3 -2.7(4) . . . . ?
C2 N1 C10 C11 178.4(2) . . . . ?
C27 N3 C23 C24 0.6(4) . . . . ?
Zn1 N3 C23 C24 169.6(2) . . . . ?
N3 C23 C24 C25 -1.4(4) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 C27 1.3(4) . . . . ?
C24 C25 C26 C28 -175.9(2) . . . . ?
C23 N3 C27 C26 1.2(4) . . . . ?
Zn1 N3 C27 C26 -168.5(2) . . . . ?
C25 C26 C27 N3 -2.2(4) . . . . ?
C28 C26 C27 N3 175.2(2) . . . . ?
C25 C26 C28 C29 -147.2(3) . . . . ?
C27 C26 C28 C29 35.6(4) . . . . ?
C25 C26 C28 C33 36.1(4) . . . . ?
C27 C26 C28 C33 -141.0(3) . . . . ?
C33 C28 C29 C30 1.0(4) . . . . ?
C26 C28 C29 C30 -175.7(3) . . . . ?
C28 C29 C30 C31 0.1(4) . . . . ?
C29 C30 C31 C32 -1.0(5) . . . . ?
C30 C31 C32 C33 0.8(5) . . . . ?
C31 C32 C33 C28 0.4(4) . . . . ?
C29 C28 C33 C32 -1.2(4) . . . . ?
C26 C28 C33 C32 175.5(2) . . . . ?

_refine_diff_density_max         1.221
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.090



####################################################################### 
# 
# 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_C20ZB67_0m_b1
_database_code_depnum_ccdc_archive 'CCDC 2083743'
loop_
_audit_author_name
_audit_author_address
'M. Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2021-07-26 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         'C37 H31 N5 O6 Zn, 2(C3 H7 N O)'
_chemical_formula_sum            'C43 H45 N7 O8 Zn'
_chemical_formula_weight         853.23

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           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   33.183(7)
_cell_length_b                   8.9246(18)
_cell_length_c                   15.409(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.059(8)
_cell_angle_gamma                90
_cell_volume                     4133.8(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9208
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      30.40

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             1784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.656
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6052
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45954
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.381
_diffrn_reflns_theta_max         30.624
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6337
_reflns_number_gt                4298
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0444P)²+22.5875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6337
_refine_ls_number_parameters     315
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.1701
_refine_ls_wR_factor_gt          0.1496
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.000000 0.24553(6) 0.250000 0.02030(14) Uani 1 2 d S T P . .
N1 N 0.14338(10) 0.3824(4) 0.5526(2) 0.0341(7) Uani 1 1 d . U . . .
H1A H 0.171573 0.373933 0.570248 0.041 Uiso 1 1 calc R U . . .
O1 O 0.04610(7) 0.3889(2) 0.32994(17) 0.0276(5) Uani 1 1 d . . . . .
O2 O 0.08236(8) 0.1939(3) 0.41889(18) 0.0294(6) Uani 1 1 d . . . . .
C2 C 0.11563(11) 0.4344(4) 0.4591(2) 0.0246(6) Uani 1 1 d . U . . .
O3 O 0.08730(10) 0.3765(3) 0.5990(2) 0.0424(7) Uani 1 1 d . . . . .
N2 N 0.02940(9) 0.1878(3) 0.1531(2) 0.0244(6) Uani 1 1 d . . . . .
N3 N 0.000000 0.0144(4) 0.250000 0.0194(7) Uani 1 2 d S T P . .
C1 C 0.07835(11) 0.3291(4) 0.3989(2) 0.0215(6) Uani 1 1 d . . . . .
C3 C 0.12534(15) 0.3459(5) 0.6143(3) 0.0405(9) Uani 1 1 d . . . . .
C4 C 0.15604(19) 0.2632(8) 0.7034(3) 0.0751(18) Uani 1 1 d . . . . .
H4A H 0.159730 0.161866 0.687090 0.113 Uiso 1 1 calc R U . . .
H4B H 0.143440 0.262848 0.749173 0.113 Uiso 1 1 calc R U . . .
H4C H 0.184459 0.312214 0.730640 0.113 Uiso 1 1 calc R U . . .
C5 C 0.12170(11) 0.5626(4) 0.4219(3) 0.0296(8) Uani 1 1 d . . . . .
H5A H 0.098549 0.585182 0.362988 0.035 Uiso 1 1 calc R U . A 1
C6 C 0.15785(18) 0.6781(9) 0.4549(5) 0.038(3) Uani 0.5 1 d G . P B 1
C7 C 0.2023(2) 0.6379(6) 0.5039(5) 0.042(2) Uani 0.5 1 d G . P B 1
H7A H 0.210420 0.537310 0.510681 0.051 Uiso 0.5 1 calc R U P B 1
C8 C 0.23467(18) 0.7480(8) 0.5427(5) 0.067(3) Uani 0.5 1 d G . P B 1
H8A H 0.264422 0.721082 0.575495 0.080 Uiso 0.5 1 calc R U P B 1
C9 C 0.2226(3) 0.8983(7) 0.5326(6) 0.082(5) Uani 0.5 1 d G . P B 1
H9A H 0.244208 0.971950 0.558554 0.099 Uiso 0.5 1 calc R U P B 1
C10 C 0.1781(3) 0.9385(7) 0.4836(7) 0.079(6) Uani 0.5 1 d G . P B 1
H10A H 0.169992 1.039046 0.476799 0.095 Uiso 0.5 1 calc R U P B 1
C11 C 0.1457(2) 0.8284(10) 0.4448(6) 0.050(5) Uani 0.5 1 d G . P B 1
H11A H 0.115990 0.855275 0.411985 0.060 Uiso 0.5 1 calc R U P B 1
C6A C 0.15247(17) 0.6868(6) 0.4785(4) 0.0214(18) Uani 0.5 1 d G . P B 2
C7A C 0.18963(16) 0.6687(5) 0.5650(4) 0.0305(15) Uani 0.5 1 d G . P B 2
H7B H 0.198355 0.573277 0.590261 0.037 Uiso 0.5 1 calc R U P B 2
C8A C 0.21377(15) 0.7932(6) 0.6139(4) 0.041(2) Uani 0.5 1 d G . P B 2
H8B H 0.238634 0.781117 0.671765 0.049 Uiso 0.5 1 calc R U P B 2
C9A C 0.20073(19) 0.9359(5) 0.5762(5) 0.054(3) Uani 0.5 1 d G . P B 2
H9B H 0.216877 1.019180 0.608840 0.065 Uiso 0.5 1 calc R U P B 2
C10A C 0.1636(2) 0.9540(5) 0.4896(6) 0.053(4) Uani 0.5 1 d G . P B 2
H10B H 0.154842 1.049405 0.464410 0.064 Uiso 0.5 1 calc R U P B 2
C11A C 0.13943(19) 0.8294(7) 0.4408(4) 0.035(4) Uani 0.5 1 d G . P B 2
H11B H 0.114562 0.841566 0.382905 0.042 Uiso 0.5 1 calc R U P B 2
C12 C 0.04156(11) 0.2837(4) 0.1017(3) 0.0298(8) Uani 1 1 d . . . . .
H12A H 0.038028 0.385860 0.108214 0.036 Uiso 1 1 calc R U . . .
C13 C 0.05914(12) 0.2373(5) 0.0394(3) 0.0345(8) Uani 1 1 d . . . . .
H13A H 0.067218 0.306776 0.004661 0.041 Uiso 1 1 calc R U . . .
C14 C 0.06444(12) 0.0866(5) 0.0298(3) 0.0332(8) Uani 1 1 d . . . . .
H14 H 0.076311 0.052683 -0.011518 0.040 Uiso 1 1 calc R U . . .
C15A C 0.05201(11) -0.0148(4) 0.0821(3) 0.0291(7) Uani 1 1 d . . . . .
H15 H 0.055345 -0.117262 0.076315 0.035 Uiso 1 1 calc R U . . .
C16 C 0.03449(10) 0.0394(4) 0.1433(2) 0.0232(7) Uani 1 1 d . . . . .
C17 C 0.01790(10) -0.0586(3) 0.1992(2) 0.0213(6) Uani 1 1 d . . . . .
C18 C 0.01929(11) -0.2148(3) 0.1993(3) 0.0271(7) Uani 1 1 d . . . . .
H18A H 0.032823 -0.265858 0.166106 0.033 Uiso 1 1 calc R U . . .
C19 C 0.000000 -0.2920(5) 0.250000 0.0313(12) Uani 1 2 d S T P . .
H19A H 0.000000 -0.396160 0.249999 0.038 Uiso 1 2 calc R U P . .
N4 N 0.19169(10) 0.2216(4) 0.3097(2) 0.0393(8) Uani 1 1 d D U . . .
O4 O 0.2683(7) 0.208(3) 0.382(2) 0.058(3) Uani 0.5 1 d . . P C 1
C20 C 0.2299(3) 0.1415(11) 0.3524(6) 0.0410(14) Uani 0.5 1 d . . P C 1
H20 H 0.228609 0.038577 0.360309 0.049 Uiso 0.5 1 calc R U P C 1
C21 C 0.1891(4) 0.3826(11) 0.3007(9) 0.102(4) Uani 0.5 1 d D . P C 1
H21A H 0.167571 0.409301 0.237737 0.153 Uiso 0.5 1 calc R U P C 1
H21B H 0.217714 0.421653 0.310516 0.153 Uiso 0.5 1 calc R U P C 1
H21C H 0.180457 0.423849 0.347713 0.153 Uiso 0.5 1 calc R U P C 1
C22 C 0.1487(3) 0.1358(13) 0.2810(8) 0.0554(17) Uani 0.5 1 d . . P C 1
H22A H 0.131070 0.146635 0.213318 0.083 Uiso 0.5 1 calc R U P C 1
H22B H 0.132567 0.174608 0.315080 0.083 Uiso 0.5 1 calc R U P C 1
H22C H 0.155175 0.031741 0.296223 0.083 Uiso 0.5 1 calc R U P C 1
C22' C 0.1452(2) 0.2520(13) 0.2840(7) 0.0554(17) Uani 0.5 1 d D . P C 2
H22D H 0.136556 0.341758 0.246209 0.083 Uiso 0.5 1 calc R U P C 2
H22E H 0.140716 0.264891 0.341123 0.083 Uiso 0.5 1 calc R U P C 2
H22F H 0.127532 0.169551 0.247612 0.083 Uiso 0.5 1 calc R U P C 2
C21' C 0.1998(4) 0.238(2) 0.2213(7) 0.102(4) Uani 0.5 1 d D U P C 2
H21D H 0.176496 0.189123 0.168468 0.153 Uiso 0.5 1 calc R U P C 2
H21E H 0.227905 0.193955 0.232244 0.153 Uiso 0.5 1 calc R U P C 2
H21F H 0.200234 0.342847 0.206828 0.153 Uiso 0.5 1 calc R U P C 2
C20' C 0.2242(3) 0.2231(10) 0.3889(6) 0.0410(14) Uani 0.5 1 d . . P C 2
H20' H 0.218830 0.241915 0.442409 0.049 Uiso 0.5 1 calc R U P C 2
O4' O 0.2623(7) 0.202(3) 0.402(2) 0.058(3) Uani 0.5 1 d . . P C 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.975(2) . ?
Zn1 O1 1.975(2) 2 ?
Zn1 N3 2.063(4) . ?
Zn1 N2 2.164(3) . ?
Zn1 N2 2.164(3) 2 ?
N1 C3 1.359(5) . ?
N1 C2 1.420(4) . ?
N1 H1A 0.8600 . ?
O1 C1 1.263(4) . ?
O2 C1 1.239(4) . ?
C2 C5 1.332(5) . ?
C2 C1 1.517(5) . ?
O3 C3 1.213(5) . ?
N2 C12 1.339(4) . ?
N2 C16 1.352(4) . ?
N3 C17 1.336(4) 2 ?
N3 C17 1.336(4) . ?
C3 C4 1.512(6) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.498(6) . ?
C5 C6A 1.509(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.3900 . ?
C6 C11 1.3900 . ?
C7 C8 1.3900 . ?
C7 H7A 0.9300 . ?
C8 C9 1.3900 . ?
C8 C8 1.976(12) 7_566 ?
C8 H8A 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9300 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C6A C7A 1.3900 . ?
C6A C11A 1.3900 . ?
C7A C8A 1.3900 . ?
C7A H7B 0.9300 . ?
C8A C9A 1.3900 . ?
C8A C21' 1.920(11) 6_566 ?
C8A H8B 0.9300 . ?
C9A C10A 1.3900 . ?
C9A H9B 0.9300 . ?
C10A C11A 1.3900 . ?
C10A H10B 0.9300 . ?
C11A H11B 0.9300 . ?
C12 C13 1.381(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.373(6) . ?
C13 H13A 0.9300 . ?
C14 C15A 1.385(5) . ?
C14 H14 0.9300 . ?
C15A C16 1.388(5) . ?
C15A H15 0.9300 . ?
C16 C17 1.486(5) . ?
C17 C18 1.395(4) . ?
C18 C19 1.385(4) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
N4 C20' 1.240(9) . ?
N4 C20 1.358(9) . ?
N4 C21 1.442(9) . ?
N4 C22' 1.446(7) . ?
N4 C21' 1.504(8) . ?
N4 C22 1.510(10) . ?
O4 C20 1.30(2) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C21' H21D 0.9600 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9600 . ?
C20' O4' 1.21(2) . ?
C20' H20' 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 O1 99.20(13) . 2 ?
O1 Zn1 N3 130.40(7) . . ?
O1 Zn1 N3 130.40(7) 2 . ?
O1 Zn1 N2 97.37(11) . . ?
O1 Zn1 N2 100.39(11) 2 . ?
N3 Zn1 N2 76.23(7) . . ?
O1 Zn1 N2 100.39(11) . 2 ?
O1 Zn1 N2 97.37(11) 2 2 ?
N3 Zn1 N2 76.23(7) . 2 ?
N2 Zn1 N2 152.45(15) . 2 ?
C3 N1 C2 120.0(3) . . ?
C3 N1 H1A 120.0 . . ?
C2 N1 H1A 120.0 . . ?
C1 O1 Zn1 114.0(2) . . ?
C5 C2 N1 124.5(3) . . ?
C5 C2 C1 120.1(3) . . ?
N1 C2 C1 115.4(3) . . ?
C12 N2 C16 118.5(3) . . ?
C12 N2 Zn1 126.4(2) . . ?
C16 N2 Zn1 115.1(2) . . ?
C17 N3 C17 121.7(4) 2 . ?
C17 N3 Zn1 119.17(19) 2 . ?
C17 N3 Zn1 119.17(19) . . ?
O2 C1 O1 125.8(3) . . ?
O2 C1 C2 118.5(3) . . ?
O1 C1 C2 115.7(3) . . ?
O3 C3 N1 122.7(4) . . ?
O3 C3 C4 122.1(4) . . ?
N1 C3 C4 115.2(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 C6 133.7(5) . . ?
C2 C5 C6A 124.8(4) . . ?
C2 C5 H5A 113.2 . . ?
C6 C5 H5A 113.2 . . ?
C7 C6 C11 120.0 . . ?
C7 C6 C5 121.3(5) . . ?
C11 C6 C5 118.3(5) . . ?
C6 C7 C8 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 C8 104.3(6) . 7_566 ?
C9 C8 C8 96.5(7) . 7_566 ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C8 C8 H8A 68.8 7_566 . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C6 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C6 C11 H11A 120.0 . . ?
C7A C6A C11A 120.0 . . ?
C7A C6A C5 125.2(4) . . ?
C11A C6A C5 114.6(4) . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7B 120.0 . . ?
C8A C7A H7B 120.0 . . ?
C9A C8A C7A 120.0 . . ?
C9A C8A C21' 110.4(6) . 6_566 ?
C7A C8A C21' 93.2(6) . 6_566 ?
C9A C8A H8B 120.0 . . ?
C7A C8A H8B 120.0 . . ?
C21' C8A H8B 66.1 6_566 . ?
C10A C9A C8A 120.0 . . ?
C10A C9A H9B 120.0 . . ?
C8A C9A H9B 120.0 . . ?
C9A C10A C11A 120.0 . . ?
C9A C10A H10B 120.0 . . ?
C11A C10A H10B 120.0 . . ?
C10A C11A C6A 120.0 . . ?
C10A C11A H11B 120.0 . . ?
C6A C11A H11B 120.0 . . ?
N2 C12 C13 122.7(3) . . ?
N2 C12 H12A 118.6 . . ?
C13 C12 H12A 118.6 . . ?
C14 C13 C12 118.7(4) . . ?
C14 C13 H13A 120.7 . . ?
C12 C13 H13A 120.7 . . ?
C13 C14 C15A 119.6(4) . . ?
C13 C14 H14 120.2 . . ?
C15A C14 H14 120.2 . . ?
C14 C15A C16 118.8(3) . . ?
C14 C15A H15 120.6 . . ?
C16 C15A H15 120.6 . . ?
N2 C16 C15A 121.7(3) . . ?
N2 C16 C17 114.7(3) . . ?
C15A C16 C17 123.6(3) . . ?
N3 C17 C18 120.6(3) . . ?
N3 C17 C16 114.7(3) . . ?
C18 C17 C16 124.6(3) . . ?
C19 C18 C17 118.3(3) . . ?
C19 C18 H18A 120.8 . . ?
C17 C18 H18A 120.8 . . ?
C18 C19 C18 120.4(4) 2 . ?
C18 C19 H19A 119.8 2 . ?
C18 C19 H19A 119.8 . . ?
C20 N4 C21 125.1(7) . . ?
C20' N4 C22' 130.6(7) . . ?
C20' N4 C21' 118.3(7) . . ?
C22' N4 C21' 108.2(7) . . ?
C20 N4 C22 116.6(6) . . ?
C21 N4 C22 117.9(7) . . ?
O4 C20 N4 120.3(15) . . ?
O4 C20 H20 119.8 . . ?
N4 C20 H20 119.8 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C22' H22D 109.5 . . ?
N4 C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
N4 C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
N4 C21' C8A 165.4(15) . 6_565 ?
N4 C21' H21D 109.5 . . ?
C8A C21' H21D 66.6 6_565 . ?
N4 C21' H21E 109.5 . . ?
C8A C21' H21E 61.3 6_565 . ?
H21D C21' H21E 109.5 . . ?
N4 C21' H21F 109.5 . . ?
C8A C21' H21F 84.8 6_565 . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
O4' C20' N4 125.2(17) . . ?
O4' C20' H20' 117.4 . . ?
N4 C20' H20' 117.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C2 C5 125.5(4) . . . . ?
C3 N1 C2 C1 -57.5(5) . . . . ?
Zn1 O1 C1 O2 -0.9(5) . . . . ?
Zn1 O1 C1 C2 177.0(2) . . . . ?
C5 C2 C1 O2 154.2(3) . . . . ?
N1 C2 C1 O2 -23.0(5) . . . . ?
C5 C2 C1 O1 -23.8(5) . . . . ?
N1 C2 C1 O1 159.0(3) . . . . ?
C2 N1 C3 O3 -11.4(6) . . . . ?
C2 N1 C3 C4 168.2(4) . . . . ?
N1 C2 C5 C6 7.2(7) . . . . ?
C1 C2 C5 C6 -169.7(5) . . . . ?
N1 C2 C5 C6A -13.4(6) . . . . ?
C1 C2 C5 C6A 169.7(4) . . . . ?
C2 C5 C6 C7 36.7(7) . . . . ?
C2 C5 C6 C11 -136.3(5) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C5 C6 C7 C8 -172.9(6) . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C8 -106.4(8) . . . 7_566 ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C8 C9 C10 110.7(7) 7_566 . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C6 0.0 . . . . ?
C7 C6 C11 C10 0.0 . . . . ?
C5 C6 C11 C10 173.2(6) . . . . ?
C2 C5 C6A C7A 25.0(7) . . . . ?
C2 C5 C6A C11A -150.8(4) . . . . ?
C11A C6A C7A C8A 0.0 . . . . ?
C5 C6A C7A C8A -175.6(6) . . . . ?
C6A C7A C8A C9A 0.0 . . . . ?
C6A C7A C8A C21' 115.8(6) . . . 6_566 ?
C7A C8A C9A C10A 0.0 . . . . ?
C21' C8A C9A C10A -106.4(5) 6_566 . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C9A C10A C11A C6A 0.0 . . . . ?
C7A C6A C11A C10A 0.0 . . . . ?
C5 C6A C11A C10A 176.0(5) . . . . ?
C16 N2 C12 C13 -0.1(5) . . . . ?
Zn1 N2 C12 C13 -178.3(3) . . . . ?
N2 C12 C13 C14 -0.1(5) . . . . ?
C12 C13 C14 C15A 0.2(5) . . . . ?
C13 C14 C15A C16 -0.1(5) . . . . ?
C12 N2 C16 C15A 0.2(5) . . . . ?
Zn1 N2 C16 C15A 178.6(2) . . . . ?
C12 N2 C16 C17 -176.9(3) . . . . ?
Zn1 N2 C16 C17 1.5(3) . . . . ?
C14 C15A C16 N2 -0.1(5) . . . . ?
C14 C15A C16 C17 176.8(3) . . . . ?
C17 N3 C17 C18 -1.4(2) 2 . . . ?
Zn1 N3 C17 C18 178.6(2) . . . . ?
C17 N3 C17 C16 177.4(3) 2 . . . ?
Zn1 N3 C17 C16 -2.6(3) . . . . ?
N2 C16 C17 N3 0.6(4) . . . . ?
C15A C16 C17 N3 -176.5(3) . . . . ?
N2 C16 C17 C18 179.3(3) . . . . ?
C15A C16 C17 C18 2.2(5) . . . . ?
N3 C17 C18 C19 2.7(4) . . . . ?
C16 C17 C18 C19 -175.9(3) . . . . ?
C17 C18 C19 C18 -1.3(2) . . . 2 ?
C21 N4 C20 O4 -5.6(19) . . . . ?
C22 N4 C20 O4 -177.6(17) . . . . ?
C20' N4 C21' C8A 80(5) . . . 6_565 ?
C22' N4 C21' C8A -117(5) . . . 6_565 ?
C22' N4 C20' O4' -176.6(18) . . . . ?
C21' N4 C20' O4' -18(2) . . . . ?

_refine_diff_density_max         1.313
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.092



####################################################################### 
# 
# 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_C20ZB36_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2083742'
loop_
_audit_author_name
_audit_author_address
'M. Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2021-07-26 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         'C32 H28 N4 O6 Zn, 4(C2 H6 O)'
_chemical_formula_sum            'C40 H52 N4 O10 Zn'
_chemical_formula_weight         814.22

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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   16.763(2)
_cell_length_b                   15.8859(19)
_cell_length_c                   16.337(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.155(4)
_cell_angle_gamma                90
_cell_volume                     4134.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6506
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.97

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             1720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.654
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5569
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52003
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_av_R_equivalents  0.1237
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.459
_diffrn_reflns_theta_max         26.498
_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 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8520
_reflns_number_gt                5690
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0737P)²+4.1867P] 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_number_reflns         8520
_refine_ls_number_parameters     503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1600
_refine_ls_wR_factor_gt          0.1332
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.45010(3) 0.77147(3) 0.51829(3) 0.01931(13) Uani 1 1 d . . . . .
O1 O 0.44230(15) 0.68324(15) 0.61578(16) 0.0199(5) Uani 1 1 d . . . . .
O2 O 0.49640(16) 0.64591(15) 0.51475(16) 0.0197(5) Uani 1 1 d . . . . .
O3 O 0.64875(16) 0.58754(16) 0.66595(18) 0.0268(6) Uani 1 1 d . . . . .
O4 O 0.32265(16) 0.75047(15) 0.43948(16) 0.0228(6) Uani 1 1 d . . . . .
O5 O 0.40958(15) 0.81849(16) 0.38655(16) 0.0224(6) Uani 1 1 d . . . . .
O6 O 0.20127(17) 0.89369(18) 0.41739(18) 0.0307(7) Uani 1 1 d . . . . .
N1 N 0.54992(18) 0.49258(18) 0.60015(19) 0.0187(6) Uani 1 1 d . . . . .
H1N H 0.538997 0.443042 0.575037 0.022 Uiso 1 1 calc R U . . .
N2 N 0.18416(19) 0.8050(2) 0.3051(2) 0.0211(7) Uani 1 1 d . . . . .
H2N H 0.1496(19) 0.7814(13) 0.265(2) 0.025 Uiso 1 1 d R U . . .
N3 N 0.56618(19) 0.83027(18) 0.54644(19) 0.0197(6) Uani 1 1 d . . . . .
N4 N 0.42896(19) 0.88180(19) 0.5780(2) 0.0234(7) Uani 1 1 d . . . . .
C1 C 0.4744(2) 0.6288(2) 0.5809(2) 0.0174(7) Uani 1 1 d . . . . .
C2 C 0.4834(2) 0.5395(2) 0.6128(2) 0.0177(7) Uani 1 1 d . . . . .
C3 C 0.4232(2) 0.5077(2) 0.6421(2) 0.0187(7) Uani 1 1 d . . . . .
H3 H 0.380738 0.546702 0.643789 0.022 Uiso 1 1 calc R U . . .
C4 C 0.4121(2) 0.4228(2) 0.6720(2) 0.0192(8) Uani 1 1 d . . . . .
C5 C 0.3398(2) 0.4084(2) 0.6951(2) 0.0245(8) Uani 1 1 d . . . . .
H5 H 0.300081 0.452505 0.688965 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3249(3) 0.3314(3) 0.7265(3) 0.0285(9) Uani 1 1 d . . . . .
H6 H 0.275267 0.322930 0.741749 0.034 Uiso 1 1 calc R U . . .
C7 C 0.3819(2) 0.2667(2) 0.7360(2) 0.0254(8) Uani 1 1 d . . . . .
H7 H 0.371798 0.213835 0.758004 0.031 Uiso 1 1 calc R U . . .
C8 C 0.4538(2) 0.2793(2) 0.7133(2) 0.0248(8) Uani 1 1 d . . . . .
H8 H 0.493185 0.234795 0.719504 0.030 Uiso 1 1 calc R U . . .
C9 C 0.4686(2) 0.3559(2) 0.6816(2) 0.0233(8) Uani 1 1 d . . . . .
H9 H 0.518098 0.363613 0.665962 0.028 Uiso 1 1 calc R U . . .
C10 C 0.6293(2) 0.5208(2) 0.6250(2) 0.0208(8) Uani 1 1 d . . . . .
C11 C 0.6922(2) 0.4675(3) 0.6003(3) 0.0300(9) Uani 1 1 d . . . . .
H11A H 0.672784 0.409027 0.592858 0.045 Uiso 1 1 calc R U . . .
H11B H 0.746489 0.470449 0.645821 0.045 Uiso 1 1 calc R U . . .
H11C H 0.698488 0.488403 0.546212 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3371(2) 0.7932(2) 0.3800(2) 0.0201(8) Uani 1 1 d . . . . .
C13 C 0.2665(2) 0.8137(2) 0.3002(2) 0.0191(7) Uani 1 1 d . . . . .
C14 C 0.2827(2) 0.8331(2) 0.2278(2) 0.0210(8) Uani 1 1 d . . . . .
H14 H 0.339855 0.830323 0.229763 0.025 Uiso 1 1 calc R U . . .
C15 C 0.2223(2) 0.8585(2) 0.1452(2) 0.0209(8) Uani 1 1 d . . . . .
C16 C 0.1535(2) 0.9103(2) 0.1421(3) 0.0265(9) Uani 1 1 d . . . . .
H16 H 0.144388 0.927592 0.194123 0.032 Uiso 1 1 calc R U . . .
C17 C 0.0993(3) 0.9362(3) 0.0643(3) 0.0309(9) Uani 1 1 d . . . . .
H17 H 0.053786 0.972296 0.063069 0.037 Uiso 1 1 calc R U . . .
C18 C 0.1105(3) 0.9101(3) -0.0127(3) 0.0294(9) Uani 1 1 d . . . . .
H18 H 0.071867 0.926783 -0.066347 0.035 Uiso 1 1 calc R U . . .
C19 C 0.1788(2) 0.8594(2) -0.0104(2) 0.0231(8) Uani 1 1 d . . . . .
H19 H 0.187088 0.841341 -0.062546 0.028 Uiso 1 1 calc R U . . .
C20 C 0.2345(2) 0.8352(2) 0.0677(2) 0.0219(8) Uani 1 1 d . . . . .
H20 H 0.281943 0.802042 0.068674 0.026 Uiso 1 1 calc R U . . .
C21 C 0.1573(2) 0.8448(2) 0.3651(2) 0.0243(8) Uani 1 1 d . . . . .
C22 C 0.0691(2) 0.8226(3) 0.3628(3) 0.0316(10) Uani 1 1 d . . . . .
H22A H 0.032546 0.821060 0.302850 0.047 Uiso 1 1 calc R U . . .
H22B H 0.048351 0.865036 0.394674 0.047 Uiso 1 1 calc R U . . .
H22C H 0.069097 0.767246 0.389283 0.047 Uiso 1 1 calc R U . . .
C23 C 0.6330(2) 0.7996(3) 0.5290(3) 0.0274(9) Uani 1 1 d . . . . .
H23 H 0.630975 0.743369 0.508663 0.033 Uiso 1 1 calc R U . . .
C24 C 0.7051(3) 0.8460(3) 0.5392(3) 0.0339(10) Uani 1 1 d . . . . .
H24 H 0.752439 0.821940 0.527754 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7065(3) 0.9290(3) 0.5666(3) 0.0326(10) Uani 1 1 d . . . . .
H25 H 0.754448 0.963132 0.572537 0.039 Uiso 1 1 calc R U . . .
C26 C 0.6378(3) 0.9614(3) 0.5851(2) 0.0271(9) Uani 1 1 d . . . . .
H26 H 0.637897 1.017906 0.604140 0.033 Uiso 1 1 calc R U . . .
C27 C 0.5684(2) 0.9099(2) 0.5754(2) 0.0202(8) Uani 1 1 d . . . . .
C28 C 0.4929(2) 0.9370(2) 0.5976(2) 0.0213(8) Uani 1 1 d . . . . .
C29 C 0.4872(2) 1.0142(2) 0.6360(2) 0.0244(8) Uani 1 1 d . . . . .
H29 H 0.531533 1.054033 0.647178 0.029 Uiso 1 1 calc R U . . .
C30 C 0.4153(3) 1.0312(3) 0.6575(3) 0.0307(9) Uani 1 1 d . . . . .
H30 H 0.410544 1.082526 0.685430 0.037 Uiso 1 1 calc R U . . .
C31 C 0.3507(3) 0.9737(3) 0.6385(3) 0.0326(10) Uani 1 1 d . . . . .
H31 H 0.301176 0.984501 0.653401 0.039 Uiso 1 1 calc R U . . .
C32 C 0.3594(2) 0.8998(2) 0.5973(3) 0.0270(9) Uani 1 1 d . . . . .
H32 H 0.314240 0.860702 0.582325 0.032 Uiso 1 1 calc R U . . .
O1W O 0.8006(2) 0.6637(2) 0.7229(2) 0.0471(9) Uani 1 1 d . . . . .
H1W H 0.750332 0.649971 0.698992 0.071 Uiso 1 1 calc R U . . .
C1W C 0.8392(3) 0.6052(4) 0.7938(4) 0.0564(14) Uani 1 1 d . . . . .
H1WA H 0.806518 0.552227 0.785247 0.068 Uiso 1 1 calc R U . . .
H1WB H 0.897081 0.591617 0.794728 0.068 Uiso 1 1 calc R U . . .
C2W C 0.8408(5) 0.6435(5) 0.8748(5) 0.082(2) Uani 1 1 d . . . . .
H2WA H 0.868748 0.698379 0.880513 0.124 Uiso 1 1 calc R U . . .
H2WB H 0.871561 0.606978 0.922509 0.124 Uiso 1 1 calc R U . . .
H2WC H 0.783194 0.651116 0.876082 0.124 Uiso 1 1 calc R U . . .
O2W O 0.8998(2) 0.7060(2) 0.6281(2) 0.0452(9) Uani 1 1 d . . . . .
H2W H 0.868031 0.701608 0.658766 0.068 Uiso 1 1 calc R U . . .
C3W C 0.8896(3) 0.6346(3) 0.5736(4) 0.0509(13) Uani 1 1 d . . . . .
H3WA H 0.893315 0.582904 0.608526 0.061 Uiso 1 1 calc R U . . .
H3WB H 0.935785 0.633060 0.547904 0.061 Uiso 1 1 calc R U . . .
C4W C 0.8080(3) 0.6354(3) 0.5037(3) 0.0536(14) Uani 1 1 d . . . . .
H4WA H 0.805705 0.684340 0.466536 0.080 Uiso 1 1 calc R U . . .
H4WB H 0.762120 0.638638 0.528854 0.080 Uiso 1 1 calc R U . . .
H4WC H 0.802373 0.583745 0.469572 0.080 Uiso 1 1 calc R U . . .
O3W O 1.05009(17) 0.78475(18) 0.67252(18) 0.0298(6) Uani 1 1 d . . . . .
H3W H 1.006181 0.755606 0.661273 0.045 Uiso 1 1 calc R U . . .
C5W C 1.0652(3) 0.8081(3) 0.5936(3) 0.0324(10) Uani 1 1 d . . . . .
H5WA H 1.015710 0.837872 0.555369 0.039 Uiso 1 1 calc R U . . .
H5WB H 1.075090 0.757038 0.563292 0.039 Uiso 1 1 calc R U . . .
C6W C 1.1409(3) 0.8644(3) 0.6144(3) 0.0413(11) Uani 1 1 d . . . . .
H6WA H 1.151989 0.880258 0.560976 0.062 Uiso 1 1 calc R U . . .
H6WB H 1.189600 0.834537 0.652209 0.062 Uiso 1 1 calc R U . . .
H6WC H 1.130314 0.915188 0.643461 0.062 Uiso 1 1 calc R U . . .
O4W O 1.0478(2) 0.9276(2) 0.7731(2) 0.0505(9) Uani 1 1 d . . . . .
H4W H 1.058255 0.892095 0.739761 0.076 Uiso 1 1 calc R U . . .
C7W C 0.9639(3) 0.9552(3) 0.7386(4) 0.0548(14) Uani 1 1 d . . . . .
H7WA H 0.949161 0.958371 0.675102 0.066 Uiso 1 1 calc R U . . .
H7WB H 0.958972 1.012529 0.760263 0.066 Uiso 1 1 calc R U . . .
C8W C 0.9028(4) 0.8979(4) 0.7618(4) 0.0611(16) Uani 1 1 d . . . . .
H8WA H 0.846221 0.921896 0.740163 0.092 Uiso 1 1 calc R U . . .
H8WB H 0.918888 0.892100 0.824520 0.092 Uiso 1 1 calc R U . . .
H8WC H 0.903455 0.842488 0.735672 0.092 Uiso 1 1 calc R 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 N3 2.077(3) . ?
Zn1 N4 2.089(3) . ?
Zn1 O2 2.148(2) . ?
Zn1 O4 2.149(3) . ?
Zn1 O1 2.156(2) . ?
Zn1 O5 2.177(3) . ?
Zn1 C1 2.468(3) . ?
Zn1 C12 2.479(4) . ?
O1 C1 1.247(4) . ?
O2 C1 1.275(4) . ?
O3 C10 1.242(4) . ?
O4 C12 1.269(4) . ?
O5 C12 1.253(4) . ?
O6 C21 1.219(5) . ?
N1 C10 1.342(5) . ?
N1 C2 1.409(5) . ?
N1 H1N 0.8800 . ?
N2 C21 1.355(5) . ?
N2 C13 1.414(5) . ?
N2 H2N 0.82(4) . ?
N3 C23 1.331(5) . ?
N3 C27 1.348(5) . ?
N4 C32 1.331(5) . ?
N4 C28 1.344(5) . ?
C1 C2 1.502(5) . ?
C2 C3 1.344(5) . ?
C3 C4 1.466(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(5) . ?
C4 C9 1.399(5) . ?
C5 C6 1.379(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(5) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.502(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.497(5) . ?
C13 C14 1.330(5) . ?
C14 C15 1.468(5) . ?
C14 H14 0.9500 . ?
C15 C20 1.394(5) . ?
C15 C16 1.405(5) . ?
C16 C17 1.376(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.510(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.381(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.484(5) . ?
C28 C29 1.394(5) . ?
C29 C30 1.383(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.383(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
O1W C1W 1.469(7) . ?
O1W H1W 0.8400 . ?
C1W C2W 1.448(8) . ?
C1W H1WA 0.9900 . ?
C1W H1WB 0.9900 . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
O2W C3W 1.418(6) . ?
O2W H2W 0.8400 . ?
C3W C4W 1.484(7) . ?
C3W H3WA 0.9900 . ?
C3W H3WB 0.9900 . ?
C4W H4WA 0.9800 . ?
C4W H4WB 0.9800 . ?
C4W H4WC 0.9800 . ?
O3W C5W 1.439(5) . ?
O3W H3W 0.8400 . ?
C5W C6W 1.501(6) . ?
C5W H5WA 0.9900 . ?
C5W H5WB 0.9900 . ?
C6W H6WA 0.9800 . ?
C6W H6WB 0.9800 . ?
C6W H6WC 0.9800 . ?
O4W C7W 1.411(6) . ?
O4W H4W 0.8400 . ?
C7W C8W 1.504(8) . ?
C7W H7WA 0.9900 . ?
C7W H7WB 0.9900 . ?
C8W H8WA 0.9800 . ?
C8W H8WB 0.9800 . ?
C8W H8WC 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
N3 Zn1 N4 78.62(12) . . ?
N3 Zn1 O2 95.87(11) . . ?
N4 Zn1 O2 155.10(11) . . ?
N3 Zn1 O4 152.92(11) . . ?
N4 Zn1 O4 97.38(11) . . ?
O2 Zn1 O4 98.04(10) . . ?
N3 Zn1 O1 113.40(11) . . ?
N4 Zn1 O1 98.18(11) . . ?
O2 Zn1 O1 61.43(9) . . ?
O4 Zn1 O1 93.66(9) . . ?
N3 Zn1 O5 92.68(11) . . ?
N4 Zn1 O5 97.34(11) . . ?
O2 Zn1 O5 107.22(10) . . ?
O4 Zn1 O5 61.02(9) . . ?
O1 Zn1 O5 151.80(10) . . ?
N3 Zn1 C1 107.39(12) . . ?
N4 Zn1 C1 127.38(12) . . ?
O2 Zn1 C1 31.09(10) . . ?
O4 Zn1 C1 96.37(10) . . ?
O1 Zn1 C1 30.34(10) . . ?
O5 Zn1 C1 133.25(11) . . ?
N3 Zn1 C12 122.45(12) . . ?
N4 Zn1 C12 96.66(12) . . ?
O2 Zn1 C12 106.55(11) . . ?
O4 Zn1 C12 30.78(11) . . ?
O1 Zn1 C12 123.97(11) . . ?
O5 Zn1 C12 30.34(10) . . ?
C1 Zn1 C12 119.11(12) . . ?
C1 O1 Zn1 88.8(2) . . ?
C1 O2 Zn1 88.5(2) . . ?
C12 O4 Zn1 89.1(2) . . ?
C12 O5 Zn1 88.3(2) . . ?
C10 N1 C2 122.3(3) . . ?
C10 N1 H1N 118.8 . . ?
C2 N1 H1N 118.8 . . ?
C21 N2 C13 123.0(3) . . ?
C21 N2 H2N 118.6 . . ?
C13 N2 H2N 117.5 . . ?
C23 N3 C27 119.1(3) . . ?
C23 N3 Zn1 125.5(3) . . ?
C27 N3 Zn1 114.9(2) . . ?
C32 N4 C28 119.7(3) . . ?
C32 N4 Zn1 125.4(3) . . ?
C28 N4 Zn1 114.8(3) . . ?
O1 C1 O2 121.3(3) . . ?
O1 C1 C2 120.5(3) . . ?
O2 C1 C2 118.2(3) . . ?
O1 C1 Zn1 60.85(18) . . ?
O2 C1 Zn1 60.44(17) . . ?
C2 C1 Zn1 175.3(3) . . ?
C3 C2 N1 124.8(3) . . ?
C3 C2 C1 118.3(3) . . ?
N1 C2 C1 116.5(3) . . ?
C2 C3 C4 130.7(3) . . ?
C2 C3 H3 114.6 . . ?
C4 C3 H3 114.6 . . ?
C5 C4 C9 117.4(3) . . ?
C5 C4 C3 116.8(3) . . ?
C9 C4 C3 125.7(3) . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.6(4) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C4 121.3(3) . . ?
C8 C9 H9 119.3 . . ?
C4 C9 H9 119.3 . . ?
O3 C10 N1 121.2(3) . . ?
O3 C10 C11 122.5(3) . . ?
N1 C10 C11 116.4(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 O4 121.2(3) . . ?
O5 C12 C13 119.1(3) . . ?
O4 C12 C13 119.7(3) . . ?
O5 C12 Zn1 61.40(19) . . ?
O4 C12 Zn1 60.10(19) . . ?
C13 C12 Zn1 174.6(3) . . ?
C14 C13 N2 123.1(3) . . ?
C14 C13 C12 120.0(3) . . ?
N2 C13 C12 116.7(3) . . ?
C13 C14 C15 127.5(3) . . ?
C13 C14 H14 116.3 . . ?
C15 C14 H14 116.3 . . ?
C20 C15 C16 118.3(3) . . ?
C20 C15 C14 120.5(3) . . ?
C16 C15 C14 121.1(3) . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 119.2(4) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 121.2(4) . . ?
C19 C20 H20 119.4 . . ?
C15 C20 H20 119.4 . . ?
O6 C21 N2 122.7(4) . . ?
O6 C21 C22 122.7(4) . . ?
N2 C21 C22 114.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 122.8(4) . . ?
N3 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C25 118.1(4) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
C26 C25 C24 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 118.8(4) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
N3 C27 C26 121.5(3) . . ?
N3 C27 C28 115.2(3) . . ?
C26 C27 C28 123.3(3) . . ?
N4 C28 C29 121.3(3) . . ?
N4 C28 C27 115.4(3) . . ?
C29 C28 C27 123.3(3) . . ?
C30 C29 C28 118.3(4) . . ?
C30 C29 H29 120.9 . . ?
C28 C29 H29 120.9 . . ?
C31 C30 C29 120.0(4) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 118.5(4) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
N4 C32 C31 122.1(4) . . ?
N4 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C1W O1W H1W 109.5 . . ?
C2W C1W O1W 109.4(5) . . ?
C2W C1W H1WA 109.8 . . ?
O1W C1W H1WA 109.8 . . ?
C2W C1W H1WB 109.8 . . ?
O1W C1W H1WB 109.8 . . ?
H1WA C1W H1WB 108.2 . . ?
C1W C2W H2WA 109.5 . . ?
C1W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
C1W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
C3W O2W H2W 109.5 . . ?
O2W C3W C4W 112.2(4) . . ?
O2W C3W H3WA 109.2 . . ?
C4W C3W H3WA 109.2 . . ?
O2W C3W H3WB 109.2 . . ?
C4W C3W H3WB 109.2 . . ?
H3WA C3W H3WB 107.9 . . ?
C3W C4W H4WA 109.5 . . ?
C3W C4W H4WB 109.5 . . ?
H4WA C4W H4WB 109.5 . . ?
C3W C4W H4WC 109.5 . . ?
H4WA C4W H4WC 109.5 . . ?
H4WB C4W H4WC 109.5 . . ?
C5W O3W H3W 109.5 . . ?
O3W C5W C6W 108.9(4) . . ?
O3W C5W H5WA 109.9 . . ?
C6W C5W H5WA 109.9 . . ?
O3W C5W H5WB 109.9 . . ?
C6W C5W H5WB 109.9 . . ?
H5WA C5W H5WB 108.3 . . ?
C5W C6W H6WA 109.5 . . ?
C5W C6W H6WB 109.5 . . ?
H6WA C6W H6WB 109.5 . . ?
C5W C6W H6WC 109.5 . . ?
H6WA C6W H6WC 109.5 . . ?
H6WB C6W H6WC 109.5 . . ?
C7W O4W H4W 109.5 . . ?
O4W C7W C8W 112.6(5) . . ?
O4W C7W H7WA 109.1 . . ?
C8W C7W H7WA 109.1 . . ?
O4W C7W H7WB 109.1 . . ?
C8W C7W H7WB 109.1 . . ?
H7WA C7W H7WB 107.8 . . ?
C7W C8W H8WA 109.5 . . ?
C7W C8W H8WB 109.5 . . ?
H8WA C8W H8WB 109.5 . . ?
C7W C8W H8WC 109.5 . . ?
H8WA C8W H8WC 109.5 . . ?
H8WB C8W H8WC 109.5 . . ?

_refine_diff_density_max         0.893
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.093



####################################################################### 
# 
# 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_C20ZB73_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2083744'
loop_
_audit_author_name
_audit_author_address
'M. Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2021-07-26 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         'C44 H37 N5 O6 Zn, 4(C H4 O)'
_chemical_formula_sum            'C48 H53 N5 O10 Zn'
_chemical_formula_weight         925.32

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.8153(9)
_cell_length_b                   12.2801(11)
_cell_length_c                   17.4928(16)
_cell_angle_alpha                108.449(4)
_cell_angle_beta                 96.437(4)
_cell_angle_gamma                102.812(4)
_cell_volume                     2301.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      30.42

_exptl_crystal_description       prims
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             972
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.597
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6182
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66736
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.982
_diffrn_reflns_theta_max         30.665
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14116
_reflns_number_gt                9664
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0824P)²+2.6829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14116
_refine_ls_number_parameters     586
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1849
_refine_ls_wR_factor_gt          0.1551
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.33212(3) 0.67687(3) 0.37657(2) 0.02191(10) Uani 1 1 d . . . . .
O1 O 0.18055(17) 0.54971(19) 0.34066(12) 0.0277(4) Uani 1 1 d . . . . .
O2 O 0.18008(16) 0.57235(17) 0.47159(11) 0.0222(4) Uani 1 1 d . . . . .
O3 O 0.13518(19) 0.2822(2) 0.40900(15) 0.0332(5) Uani 1 1 d . . . . .
O4 O 0.32726(18) 0.6682(2) 0.26100(12) 0.0283(4) Uani 1 1 d . . . . .
O5 O 0.51327(18) 0.7804(2) 0.29397(12) 0.0305(5) Uani 1 1 d . . . . .
O6 O 0.2715(2) 0.6588(2) 0.00359(14) 0.0371(5) Uani 1 1 d . . . . .
N1 N -0.01261(19) 0.3717(2) 0.42677(14) 0.0206(4) Uani 1 1 d . . . . .
H1 H -0.074211 0.379586 0.449838 0.025 Uiso 1 1 calc R U . . .
N2 N 0.3252(2) 0.5855(2) 0.10210(15) 0.0281(5) Uani 1 1 d . . . . .
H2N H 0.307257 0.523449 0.117737 0.034 Uiso 1 1 calc R U . . .
N3 N 0.4523(2) 0.5666(2) 0.37876(14) 0.0248(5) Uani 1 1 d . . . . .
N4 N 0.45077(19) 0.7683(2) 0.48567(13) 0.0207(4) Uani 1 1 d . . . . .
N5 N 0.2771(2) 0.8366(2) 0.42752(14) 0.0245(5) Uani 1 1 d . . . . .
C1 C 0.1351(2) 0.5238(2) 0.39764(17) 0.0214(5) Uani 1 1 d . . . . .
C2 C 0.0169(2) 0.4305(2) 0.37074(16) 0.0216(5) Uani 1 1 d . . . . .
C3 C -0.0552(2) 0.4107(3) 0.29968(17) 0.0237(5) Uani 1 1 d . . . . .
H3 H -0.028069 0.463214 0.271662 0.028 Uiso 1 1 calc R U . . .
C4 C -0.1688(2) 0.3216(3) 0.25824(17) 0.0249(6) Uani 1 1 d . . . . .
C5 C -0.2282(3) 0.2378(3) 0.28973(18) 0.0309(7) Uani 1 1 d . . . . .
H5 H -0.196738 0.238961 0.342477 0.037 Uiso 1 1 calc R U . . .
C6 C -0.3327(3) 0.1536(3) 0.2439(2) 0.0344(7) Uani 1 1 d . . . . .
H6 H -0.372306 0.097795 0.265992 0.041 Uiso 1 1 calc R U . . .
C7 C -0.3804(3) 0.1493(3) 0.16670(18) 0.0296(6) Uani 1 1 d . . . . .
H7 H -0.451756 0.090688 0.135835 0.036 Uiso 1 1 calc R U . . .
C8 C -0.3233(3) 0.2311(3) 0.13494(18) 0.0295(6) Uani 1 1 d . . . . .
H8 H -0.355188 0.228936 0.082002 0.035 Uiso 1 1 calc R U . . .
C9 C -0.2186(2) 0.3167(3) 0.18075(18) 0.0266(6) Uani 1 1 d . . . . .
H9 H -0.180423 0.373046 0.158615 0.032 Uiso 1 1 calc R U . . .
C10 C 0.0544(2) 0.3033(3) 0.44455(18) 0.0255(6) Uani 1 1 d . . . . .
C11 C 0.0219(3) 0.2537(3) 0.5098(2) 0.0377(7) Uani 1 1 d . . . . .
H11A H 0.001375 0.166395 0.486998 0.056 Uiso 1 1 calc R U . . .
H11B H -0.046096 0.279014 0.529058 0.056 Uiso 1 1 calc R U . . .
H11C H 0.089306 0.283428 0.556027 0.056 Uiso 1 1 calc R U . . .
C12 C 0.4234(2) 0.7133(3) 0.24247(16) 0.0239(5) Uani 1 1 d . . . . .
C13 C 0.4225(2) 0.6807(3) 0.15130(16) 0.0247(6) Uani 1 1 d . . . . .
C14 C 0.5108(3) 0.7447(3) 0.12807(17) 0.0270(6) Uani 1 1 d . . . . .
H14 H 0.564136 0.807974 0.172897 0.032 Uiso 1 1 calc R U . . .
C15 C 0.5422(3) 0.7377(3) 0.04879(18) 0.0263(6) Uani 1 1 d . . . . .
C16 C 0.6189(3) 0.8395(3) 0.0450(2) 0.0336(7) Uani 1 1 d . . . . .
H16 H 0.646578 0.909260 0.092899 0.040 Uiso 1 1 calc R U . . .
C17 C 0.6556(3) 0.8401(4) -0.0280(2) 0.0414(8) Uani 1 1 d . . . . .
H17 H 0.705632 0.910795 -0.030121 0.050 Uiso 1 1 calc R U . . .
C18 C 0.6193(3) 0.7386(4) -0.0968(2) 0.0381(8) Uani 1 1 d . . . . .
H18 H 0.645350 0.738717 -0.146246 0.046 Uiso 1 1 calc R U . . .
C19 C 0.5452(3) 0.6367(3) -0.09424(19) 0.0351(7) Uani 1 1 d . . . . .
H19 H 0.521024 0.566426 -0.141832 0.042 Uiso 1 1 calc R U . . .
C20 C 0.5054(3) 0.6358(3) -0.02274(19) 0.0311(6) Uani 1 1 d . . . . .
H20 H 0.452726 0.565411 -0.022223 0.037 Uiso 1 1 calc R U . . .
C21 C 0.2555(3) 0.5800(3) 0.03220(19) 0.0344(7) Uani 1 1 d . . . . .
C22 C 0.1567(4) 0.4663(4) -0.0065(2) 0.0499(10) Uani 1 1 d . . . . .
H22A H 0.106493 0.471192 -0.053117 0.075 Uiso 1 1 calc R U . . .
H22B H 0.109165 0.455049 0.034275 0.075 Uiso 1 1 calc R U . . .
H22C H 0.190325 0.398605 -0.025710 0.075 Uiso 1 1 calc R U . . .
C23 C 0.4506(3) 0.4649(3) 0.31900(18) 0.0290(6) Uani 1 1 d . . . . .
H23 H 0.388821 0.434056 0.271795 0.035 Uiso 1 1 calc R U . . .
C24 C 0.5342(3) 0.4032(3) 0.32294(19) 0.0328(7) Uani 1 1 d . . . . .
H24 H 0.530897 0.332421 0.279068 0.039 Uiso 1 1 calc R U . . .
C25 C 0.6230(3) 0.4470(3) 0.39239(18) 0.0299(6) Uani 1 1 d . . . . .
H25 H 0.681033 0.405787 0.397209 0.036 Uiso 1 1 calc R U . . .
C26 C 0.6265(3) 0.5512(3) 0.45460(18) 0.0263(6) Uani 1 1 d . . . . .
H26 H 0.687020 0.582630 0.502554 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5397(2) 0.6093(3) 0.44588(16) 0.0230(5) Uani 1 1 d . . . . .
C28 C 0.5360(2) 0.7228(2) 0.50854(16) 0.0216(5) Uani 1 1 d . . . . .
C29 C 0.6114(2) 0.7779(3) 0.58479(17) 0.0239(5) Uani 1 1 d . . . . .
H29 H 0.670763 0.743506 0.600156 0.029 Uiso 1 1 calc R U . . .
C30 C 0.5994(2) 0.8844(3) 0.63878(16) 0.0227(5) Uani 1 1 d . . . . .
C31 C 0.5129(2) 0.9327(3) 0.61234(16) 0.0222(5) Uani 1 1 d . . . . .
H31 H 0.504826 1.006902 0.646452 0.027 Uiso 1 1 calc R U . . .
C32 C 0.4388(2) 0.8719(3) 0.53597(16) 0.0216(5) Uani 1 1 d . . . . .
C33 C 0.3414(2) 0.9118(3) 0.50160(16) 0.0220(5) Uani 1 1 d . . . . .
C34 C 0.3179(2) 1.0188(3) 0.54158(18) 0.0276(6) Uani 1 1 d . . . . .
H34 H 0.363986 1.070512 0.593806 0.033 Uiso 1 1 calc R U . . .
C35 C 0.2260(3) 1.0494(3) 0.5043(2) 0.0303(6) Uani 1 1 d . . . . .
H35 H 0.209026 1.122861 0.530440 0.036 Uiso 1 1 calc R U . . .
C36 C 0.1594(3) 0.9721(3) 0.4288(2) 0.0313(7) Uani 1 1 d . . . . .
H36 H 0.095572 0.990770 0.402259 0.038 Uiso 1 1 calc R U . . .
C37 C 0.1881(2) 0.8670(3) 0.39283(18) 0.0294(6) Uani 1 1 d . . . . .
H37 H 0.142434 0.813722 0.340890 0.035 Uiso 1 1 calc R U . . .
C38 C 0.6748(2) 0.9426(3) 0.72223(17) 0.0247(6) Uani 1 1 d . . . . .
C39 C 0.6400(2) 1.0219(3) 0.78547(17) 0.0267(6) Uani 1 1 d . . . . .
H39 H 0.567331 1.040416 0.774622 0.032 Uiso 1 1 calc R U . . .
C40 C 0.7092(3) 1.0744(3) 0.86395(19) 0.0313(6) Uani 1 1 d . . . . .
H40 H 0.682486 1.127023 0.906149 0.038 Uiso 1 1 calc R U . . .
C41 C 0.8166(3) 1.0511(3) 0.88166(19) 0.0341(7) Uani 1 1 d . . . . .
C42 C 0.8527(3) 0.9736(3) 0.8188(2) 0.0369(7) Uani 1 1 d . . . . .
H42 H 0.926656 0.957548 0.829620 0.044 Uiso 1 1 calc R U . . .
C43 C 0.7830(3) 0.9186(3) 0.7399(2) 0.0333(7) Uani 1 1 d . . . . .
H43 H 0.809112 0.864618 0.698174 0.040 Uiso 1 1 calc R U . . .
C44 C 0.8943(3) 1.1119(4) 0.9664(2) 0.0452(9) Uani 1 1 d . . . . .
H44A H 0.971983 1.156102 0.962273 0.068 Uiso 1 1 calc R U . . .
H44B H 0.904182 1.051708 0.990448 0.068 Uiso 1 1 calc R U . . .
H44C H 0.857192 1.167317 1.001500 0.068 Uiso 1 1 calc R U . . .
O1W O 0.1928(2) 0.4174(2) 0.18073(15) 0.0406(6) Uani 1 1 d . . . . .
H1W H 0.182(3) 0.463(3) 0.235(3) 0.061 Uiso 1 1 calc R U . . .
C1W C 0.1064(3) 0.3077(3) 0.1490(2) 0.0468(9) Uani 1 1 d . . . . .
H1WA H 0.028868 0.320656 0.135435 0.070 Uiso 1 1 calc R U . . .
H1WB H 0.104416 0.268805 0.190057 0.070 Uiso 1 1 calc R U . . .
H1WC H 0.125350 0.256700 0.099257 0.070 Uiso 1 1 calc R U . . .
O2W O 0.0547(3) 0.6215(3) 0.1996(2) 0.0738(10) Uani 1 1 d . . . . .
H2WO H 0.107594 0.586009 0.190822 0.089 Uiso 1 1 calc R U . . .
C2W C 0.0753(4) 0.7165(4) 0.1712(3) 0.0568(11) Uani 1 1 d . . . . .
H2WA H 0.079931 0.686969 0.112895 0.085 Uiso 1 1 calc R U . . .
H2WB H 0.150148 0.774963 0.202738 0.085 Uiso 1 1 calc R U . . .
H2WC H 0.010478 0.754313 0.177773 0.085 Uiso 1 1 calc R U . . .
O3W O 0.9108(3) 0.9264(5) 0.3181(3) 0.118(2) Uani 1 1 d D . . . .
H3WO H 0.853679 0.871738 0.318189 0.142 Uiso 1 1 calc R U . . .
C3W C 0.8711(6) 0.9916(6) 0.2773(5) 0.110(3) Uani 1 1 d D . . . .
H3WA H 0.835477 0.940383 0.220219 0.165 Uiso 1 1 calc R U . . .
H3WB H 0.937391 1.056445 0.278265 0.165 Uiso 1 1 calc R U . . .
H3WC H 0.811558 1.025206 0.303782 0.165 Uiso 1 1 calc R U . . .
O4W O 0.7338(2) 0.7349(3) 0.3071(2) 0.0595(8) Uani 1 1 d . . . . .
H4WO H 0.668287 0.747625 0.295058 0.071 Uiso 1 1 calc R U . . .
C4W C 0.7420(4) 0.6313(4) 0.2465(3) 0.0647(12) Uani 1 1 d . . . . .
H4WA H 0.713655 0.632231 0.191982 0.097 Uiso 1 1 calc R U . . .
H4WB H 0.693293 0.560800 0.253785 0.097 Uiso 1 1 calc R U . . .
H4WC H 0.824634 0.628478 0.251642 0.097 Uiso 1 1 calc R 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 O1 1.9815(19) . ?
Zn1 O4 1.984(2) . ?
Zn1 N4 2.053(2) . ?
Zn1 N5 2.157(3) . ?
Zn1 N3 2.174(3) . ?
O1 C1 1.276(3) . ?
O2 C1 1.236(3) . ?
O3 C10 1.228(4) . ?
O4 C12 1.272(3) . ?
O5 C12 1.243(3) . ?
O6 C21 1.213(4) . ?
N1 C10 1.353(4) . ?
N1 C2 1.420(3) . ?
N1 H1 0.8800 . ?
N2 C21 1.369(4) . ?
N2 C13 1.405(4) . ?
N2 H2N 0.8800 . ?
N3 C23 1.346(4) . ?
N3 C27 1.348(3) . ?
N4 C28 1.337(3) . ?
N4 C32 1.346(4) . ?
N5 C37 1.337(4) . ?
N5 C33 1.349(3) . ?
C1 C2 1.512(4) . ?
C2 C3 1.345(4) . ?
C3 C4 1.467(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.393(4) . ?
C4 C5 1.407(4) . ?
C5 C6 1.387(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.502(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.515(4) . ?
C13 C14 1.343(4) . ?
C14 C15 1.457(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(4) . ?
C15 C20 1.402(4) . ?
C16 C17 1.397(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.372(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.507(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.379(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.488(4) . ?
C28 C29 1.388(4) . ?
C29 C30 1.398(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.396(4) . ?
C30 C38 1.484(4) . ?
C31 C32 1.388(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.486(4) . ?
C33 C34 1.384(4) . ?
C34 C35 1.386(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.392(4) . ?
C38 C43 1.398(4) . ?
C39 C40 1.387(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.385(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(5) . ?
C41 C44 1.513(4) . ?
C42 C43 1.395(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O1W C1W 1.398(4) . ?
O1W H1W 0.98(5) . ?
C1W H1WA 0.9800 . ?
C1W H1WB 0.9800 . ?
C1W H1WC 0.9800 . ?
O2W C2W 1.391(5) . ?
O2W H2WO 0.8400 . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
O3W C3W 1.350(6) . ?
O3W H3WO 0.8400 . ?
C3W H3WA 0.9800 . ?
C3W H3WB 0.9800 . ?
C3W H3WC 0.9800 . ?
O4W C4W 1.406(6) . ?
O4W H4WO 0.8400 . ?
C4W H4WA 0.9800 . ?
C4W H4WB 0.9800 . ?
C4W H4WC 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
O1 Zn1 O4 89.32(8) . . ?
O1 Zn1 N4 135.13(8) . . ?
O4 Zn1 N4 135.37(9) . . ?
O1 Zn1 N5 102.71(9) . . ?
O4 Zn1 N5 101.06(9) . . ?
N4 Zn1 N5 76.41(9) . . ?
O1 Zn1 N3 98.57(9) . . ?
O4 Zn1 N3 97.21(9) . . ?
N4 Zn1 N3 75.65(9) . . ?
N5 Zn1 N3 151.97(9) . . ?
C1 O1 Zn1 116.09(17) . . ?
C12 O4 Zn1 117.45(17) . . ?
C10 N1 C2 119.8(2) . . ?
C10 N1 H1 120.1 . . ?
C2 N1 H1 120.1 . . ?
C21 N2 C13 126.4(3) . . ?
C21 N2 H2N 116.8 . . ?
C13 N2 H2N 116.8 . . ?
C23 N3 C27 118.1(3) . . ?
C23 N3 Zn1 126.6(2) . . ?
C27 N3 Zn1 115.26(19) . . ?
C28 N4 C32 120.1(2) . . ?
C28 N4 Zn1 120.39(19) . . ?
C32 N4 Zn1 119.47(18) . . ?
C37 N5 C33 118.4(3) . . ?
C37 N5 Zn1 126.6(2) . . ?
C33 N5 Zn1 115.01(19) . . ?
O2 C1 O1 124.0(2) . . ?
O2 C1 C2 119.7(2) . . ?
O1 C1 C2 116.2(2) . . ?
C3 C2 N1 123.9(2) . . ?
C3 C2 C1 120.6(2) . . ?
N1 C2 C1 115.5(2) . . ?
C2 C3 C4 130.8(3) . . ?
C2 C3 H3 114.6 . . ?
C4 C3 H3 114.6 . . ?
C9 C4 C5 117.8(3) . . ?
C9 C4 C3 117.5(3) . . ?
C5 C4 C3 124.6(3) . . ?
C6 C5 C4 120.2(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 119.9(3) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C4 C9 C8 121.5(3) . . ?
C4 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
O3 C10 N1 122.2(3) . . ?
O3 C10 C11 122.3(3) . . ?
N1 C10 C11 115.5(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 O4 123.9(3) . . ?
O5 C12 C13 120.7(2) . . ?
O4 C12 C13 115.4(2) . . ?
C14 C13 N2 128.9(3) . . ?
C14 C13 C12 117.8(2) . . ?
N2 C13 C12 113.3(2) . . ?
C13 C14 C15 133.7(3) . . ?
C13 C14 H14 113.2 . . ?
C15 C14 H14 113.2 . . ?
C16 C15 C20 117.7(3) . . ?
C16 C15 C14 117.0(3) . . ?
C20 C15 C14 125.2(3) . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.6(3) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C19 C20 C15 120.7(3) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
O6 C21 N2 123.4(3) . . ?
O6 C21 C22 122.8(3) . . ?
N2 C21 C22 113.8(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 123.2(3) . . ?
N3 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
C23 C24 C25 118.4(3) . . ?
C23 C24 H24 120.8 . . ?
C25 C24 H24 120.8 . . ?
C26 C25 C24 119.5(3) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 118.9(3) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
N3 C27 C26 121.9(3) . . ?
N3 C27 C28 114.7(3) . . ?
C26 C27 C28 123.4(2) . . ?
N4 C28 C29 121.6(3) . . ?
N4 C28 C27 113.9(2) . . ?
C29 C28 C27 124.5(3) . . ?
C28 C29 C30 119.4(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 118.0(2) . . ?
C31 C30 C38 121.2(3) . . ?
C29 C30 C38 120.8(3) . . ?
C32 C31 C30 119.7(3) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
N4 C32 C31 121.2(3) . . ?
N4 C32 C33 113.8(2) . . ?
C31 C32 C33 125.0(3) . . ?
N5 C33 C34 121.7(3) . . ?
N5 C33 C32 115.2(3) . . ?
C34 C33 C32 123.1(2) . . ?
C33 C34 C35 119.0(3) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
C36 C35 C34 119.3(3) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C37 C36 C35 118.2(3) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
N5 C37 C36 123.2(3) . . ?
N5 C37 H37 118.4 . . ?
C36 C37 H37 118.4 . . ?
C39 C38 C43 117.9(3) . . ?
C39 C38 C30 121.4(3) . . ?
C43 C38 C30 120.8(3) . . ?
C40 C39 C38 121.4(3) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C41 C40 C39 120.9(3) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 118.0(3) . . ?
C40 C41 C44 120.9(3) . . ?
C42 C41 C44 121.0(3) . . ?
C41 C42 C43 121.7(3) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C38 120.1(3) . . ?
C42 C43 H43 119.9 . . ?
C38 C43 H43 119.9 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C1W O1W H1W 109.5 . . ?
O1W C1W H1WA 109.5 . . ?
O1W C1W H1WB 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
O1W C1W H1WC 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?
C2W O2W H2WO 109.5 . . ?
O2W C2W H2WA 109.5 . . ?
O2W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
O2W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
C3W O3W H3WO 109.5 . . ?
O3W C3W H3WA 109.5 . . ?
O3W C3W H3WB 109.5 . . ?
H3WA C3W H3WB 109.5 . . ?
O3W C3W H3WC 109.5 . . ?
H3WA C3W H3WC 109.5 . . ?
H3WB C3W H3WC 109.5 . . ?
C4W O4W H4WO 109.5 . . ?
O4W C4W H4WA 109.5 . . ?
O4W C4W H4WB 109.5 . . ?
H4WA C4W H4WB 109.5 . . ?
O4W C4W H4WC 109.5 . . ?
H4WA C4W H4WC 109.5 . . ?
H4WB C4W H4WC 109.5 . . ?

_refine_diff_density_max         1.396
_refine_diff_density_min         -0.969
_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_c20yb65_0m_aa
_database_code_depnum_ccdc_archive 'CCDC 2083741'
loop_
_audit_author_name
_audit_author_address
'M. Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2021-05-14 deposited with the CCDC.	2021-07-26 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C34 H28 N4 O6 Zn), 3(C2 H6 O)'
_chemical_formula_sum            'C74 H74 N8 O15 Zn2'
_chemical_formula_weight         1446.15

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

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

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

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

_cell_length_a                   16.8072(9)
_cell_length_b                   16.4259(8)
_cell_length_c                   24.7605(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6835.7(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5930
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      29.23

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_F_000             3016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.776
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    0.776
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6580
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  D8Venture
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66762
_diffrn_reflns_av_R_equivalents  0.1300
_diffrn_reflns_av_sigmaI/netI    0.1488
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.390
_diffrn_reflns_theta_max         30.058
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             19837
_reflns_number_gt                9892
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.957
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 _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       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.117(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         19837
_refine_ls_number_parameters     899
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1321
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1A Zn 0.62305(4) 0.49148(4) 0.55581(3) 0.02701(15) Uani 1 1 d . . . . .
O1A O 0.6550(2) 0.6134(2) 0.51414(17) 0.0310(10) Uani 1 1 d . . . . .
O2A O 0.5421(2) 0.5827(2) 0.55594(18) 0.0288(9) Uani 1 1 d . . . . .
O3A O 0.5526(2) 0.6701(2) 0.41604(18) 0.0344(11) Uani 1 1 d . . . . .
O4A O 0.7200(3) 0.4778(2) 0.59887(19) 0.0383(11) Uani 1 1 d . . . . .
O5A O 0.6278(3) 0.4932(3) 0.66262(18) 0.0415(12) Uani 1 1 d . . . . .
O6A O 0.6452(3) 0.3072(3) 0.7030(2) 0.0465(13) Uani 1 1 d . . . . .
N1A N 0.5923(3) 0.7617(3) 0.47920(19) 0.0256(12) Uani 1 1 d . . . . .
H1NA H 0.615095 0.809018 0.485438 0.031 Uiso 1 1 calc R U . . .
N2A N 0.7185(3) 0.4101(3) 0.7382(2) 0.0342(13) Uani 1 1 d . . . . .
H2NA H 0.732578 0.436492 0.767596 0.041 Uiso 1 1 calc R U . . .
N3A N 0.6497(3) 0.4248(3) 0.4868(2) 0.0269(11) Uani 1 1 d . . . . .
N4A N 0.5540(3) 0.3873(3) 0.5687(2) 0.0304(12) Uani 1 1 d . . . . .
C1A C 0.5867(4) 0.6329(3) 0.5298(2) 0.0270(14) Uani 1 1 d . . . . .
C2A C 0.5575(3) 0.7180(3) 0.5225(3) 0.0260(13) Uani 1 1 d . . . . .
C3A C 0.5094(3) 0.7522(3) 0.5596(3) 0.0266(13) Uani 1 1 d . . . . .
H3A H 0.494026 0.717001 0.588249 0.032 Uiso 1 1 calc R U . . .
C4A C 0.4773(3) 0.8339(3) 0.5631(3) 0.0265(13) Uani 1 1 d . . . . .
C5A C 0.4293(4) 0.8503(3) 0.6088(3) 0.0323(15) Uani 1 1 d . . . . .
H5A H 0.422209 0.809749 0.635732 0.039 Uiso 1 1 calc R U . . .
C6A C 0.3923(4) 0.9264(4) 0.6142(3) 0.0364(16) Uani 1 1 d . . . . .
H6A H 0.360564 0.937204 0.645178 0.044 Uiso 1 1 calc R U . . .
C7A C 0.4014(4) 0.9859(3) 0.5753(3) 0.0336(15) Uani 1 1 d . . . . .
H7A H 0.375788 1.037120 0.579386 0.040 Uiso 1 1 calc R U . . .
C8A C 0.4483(4) 0.9704(3) 0.5301(3) 0.0342(16) Uani 1 1 d . . . . .
H8A H 0.454314 1.010789 0.502962 0.041 Uiso 1 1 calc R U . . .
C9A C 0.4860(4) 0.8958(3) 0.5248(3) 0.0313(15) Uani 1 1 d . . . . .
H9A H 0.518905 0.886519 0.494258 0.038 Uiso 1 1 calc R U . . .
C10A C 0.5909(3) 0.7317(3) 0.4286(3) 0.0310(15) Uani 1 1 d . . . . .
C11A C 0.6400(4) 0.7769(4) 0.3876(3) 0.0453(19) Uani 1 1 d . . . . .
H11A H 0.665827 0.823630 0.404873 0.068 Uiso 1 1 calc R U . . .
H11B H 0.680648 0.740470 0.372737 0.068 Uiso 1 1 calc R U . . .
H11C H 0.605460 0.796163 0.358330 0.068 Uiso 1 1 calc R U . . .
C12A C 0.6952(4) 0.4727(4) 0.6475(3) 0.0368(16) Uani 1 1 d . . . . .
C13A C 0.7518(4) 0.4329(4) 0.6878(3) 0.0360(16) Uani 1 1 d . . . . .
C14A C 0.8270(4) 0.4176(4) 0.6733(3) 0.0388(16) Uani 1 1 d . . . . .
H14A H 0.842009 0.437096 0.638615 0.047 Uiso 1 1 calc R U . . .
C15A C 0.8896(4) 0.3749(3) 0.7035(3) 0.0322(15) Uani 1 1 d . . . . .
C16A C 0.8765(4) 0.3183(4) 0.7447(3) 0.0418(17) Uani 1 1 d . . . . .
H16A H 0.823443 0.306728 0.755450 0.050 Uiso 1 1 calc R U . . .
C17A C 0.9379(4) 0.2789(4) 0.7700(3) 0.0445(18) Uani 1 1 d . . . . .
H17A H 0.926845 0.241291 0.798120 0.053 Uiso 1 1 calc R U . . .
C18A C 1.0164(4) 0.2936(4) 0.7547(3) 0.0456(18) Uani 1 1 d . . . . .
H18A H 1.058844 0.265984 0.772234 0.055 Uiso 1 1 calc R U . . .
C19A C 1.0317(4) 0.3487(4) 0.7139(3) 0.0434(18) Uani 1 1 d . . . . .
H19A H 1.085118 0.359845 0.703810 0.052 Uiso 1 1 calc R U . . .
C20A C 0.9697(4) 0.3880(4) 0.6874(3) 0.0397(17) Uani 1 1 d . . . . .
H20A H 0.980926 0.423917 0.658268 0.048 Uiso 1 1 calc R U . . .
C21A C 0.6658(4) 0.3487(4) 0.7418(3) 0.0381(16) Uani 1 1 d . . . . .
C22A C 0.6389(4) 0.3286(4) 0.7976(3) 0.0441(18) Uani 1 1 d . . . . .
H22A H 0.584147 0.308057 0.796357 0.066 Uiso 1 1 calc R U . . .
H22B H 0.640882 0.377683 0.820038 0.066 Uiso 1 1 calc R U . . .
H22C H 0.673810 0.286890 0.812970 0.066 Uiso 1 1 calc R U . . .
C23A C 0.6955(4) 0.4471(4) 0.4464(3) 0.0389(17) Uani 1 1 d . . . . .
H23A H 0.716916 0.500580 0.445356 0.047 Uiso 1 1 calc R U . . .
C24A C 0.7130(4) 0.3908(5) 0.4044(3) 0.051(2) Uani 1 1 d . . . . .
H24A H 0.748466 0.406204 0.376289 0.062 Uiso 1 1 calc R U . . .
C25A C 0.6798(4) 0.3151(5) 0.4036(3) 0.048(2) Uani 1 1 d . . . . .
H25A H 0.690427 0.278688 0.374740 0.058 Uiso 1 1 calc R U . . .
C26A C 0.6299(4) 0.2920(4) 0.4459(3) 0.0394(18) Uani 1 1 d . . . . .
C27A C 0.5909(5) 0.2147(4) 0.4486(4) 0.055(2) Uani 1 1 d . . . . .
H27A H 0.599917 0.175633 0.420952 0.066 Uiso 1 1 calc R U . . .
C28A C 0.5420(5) 0.1968(4) 0.4894(4) 0.055(2) Uani 1 1 d . . . . .
H28A H 0.516887 0.144961 0.490241 0.066 Uiso 1 1 calc R U . . .
C29A C 0.5267(4) 0.2535(4) 0.5315(3) 0.0384(17) Uani 1 1 d . . . . .
C30A C 0.4743(4) 0.2386(4) 0.5738(4) 0.054(2) Uani 1 1 d . . . . .
H30A H 0.446918 0.188061 0.575976 0.065 Uiso 1 1 calc R U . . .
C31A C 0.4623(4) 0.2970(4) 0.6125(3) 0.050(2) Uani 1 1 d . . . . .
H31A H 0.425508 0.287779 0.640971 0.060 Uiso 1 1 calc R U . . .
C32A C 0.5048(4) 0.3710(4) 0.6098(3) 0.0395(16) Uani 1 1 d . . . . .
H32A H 0.498359 0.410080 0.637729 0.047 Uiso 1 1 calc R U . . .
C33A C 0.5641(4) 0.3300(4) 0.5296(3) 0.0360(16) Uani 1 1 d . . . . .
C34A C 0.6153(3) 0.3499(3) 0.4860(3) 0.0300(15) Uani 1 1 d . . . . .
Zn1B Zn 0.73214(4) 1.00335(4) 0.46207(3) 0.02811(15) Uani 1 1 d . . . . .
O1B O 0.8195(2) 0.9149(2) 0.46779(18) 0.0321(10) Uani 1 1 d . . . . .
O2B O 0.7026(2) 0.8833(2) 0.50210(18) 0.0339(11) Uani 1 1 d . . . . .
O3B O 0.8005(2) 0.8304(2) 0.60650(18) 0.0335(10) Uani 1 1 d . . . . .
O4B O 0.6176(3) 1.0202(3) 0.42572(19) 0.0416(12) Uani 1 1 d . . . . .
O5B O 0.7196(3) 0.9914(3) 0.37485(19) 0.0465(12) Uani 1 1 d . . . . .
O6B O 0.7110(3) 1.1597(3) 0.32241(18) 0.0411(11) Uani 1 1 d . . . . .
N1B N 0.7647(3) 0.7379(3) 0.5435(2) 0.0274(12) Uani 1 1 d . . . . .
H1NB H 0.741883 0.690533 0.537520 0.033 Uiso 1 1 calc R U . . .
N2B N 0.6480(3) 1.0515(3) 0.2838(2) 0.0387(13) Uani 1 1 d . . . . .
H2NB H 0.639030 1.023238 0.254204 0.046 Uiso 1 1 calc R U . . .
N3B N 0.7013(3) 1.0625(3) 0.5329(2) 0.0306(12) Uani 1 1 d . . . . .
N4B N 0.7983(3) 1.1115(3) 0.4542(2) 0.0320(12) Uani 1 1 d . . . . .
C1B C 0.7739(4) 0.8646(3) 0.4903(3) 0.0316(15) Uani 1 1 d . . . . .
C2B C 0.8009(4) 0.7785(3) 0.4996(3) 0.0278(14) Uani 1 1 d . . . . .
C3B C 0.8495(3) 0.7444(3) 0.4632(3) 0.0291(14) Uani 1 1 d . . . . .
H3B H 0.866169 0.779886 0.435077 0.035 Uiso 1 1 calc R U . . .
C4B C 0.8810(3) 0.6620(3) 0.4595(3) 0.0269(13) Uani 1 1 d . . . . .
C5B C 0.9344(4) 0.6464(4) 0.4172(3) 0.0366(16) Uani 1 1 d . . . . .
H5B H 0.944107 0.687982 0.391328 0.044 Uiso 1 1 calc R U . . .
C6B C 0.9735(4) 0.5724(4) 0.4116(3) 0.0418(17) Uani 1 1 d . . . . .
H6B H 1.010701 0.564710 0.383208 0.050 Uiso 1 1 calc R U . . .
C7B C 0.9582(4) 0.5100(4) 0.4474(3) 0.0386(18) Uani 1 1 d . . . . .
H7B H 0.983949 0.458877 0.443138 0.046 Uiso 1 1 calc R U . . .
C8B C 0.9037(4) 0.5223(4) 0.4909(3) 0.0414(17) Uani 1 1 d . . . . .
H8B H 0.892969 0.479974 0.515995 0.050 Uiso 1 1 calc R U . . .
C9B C 0.8665(4) 0.5982(3) 0.4955(3) 0.0357(16) Uani 1 1 d . . . . .
H9B H 0.829988 0.606722 0.524207 0.043 Uiso 1 1 calc R U . . .
C10B C 0.7633(4) 0.7679(3) 0.5934(3) 0.0308(15) Uani 1 1 d . . . . .
C11B C 0.7167(4) 0.7201(4) 0.6341(3) 0.0413(17) Uani 1 1 d . . . . .
H11D H 0.661569 0.739572 0.634740 0.062 Uiso 1 1 calc R U . . .
H11E H 0.740478 0.727217 0.669971 0.062 Uiso 1 1 calc R U . . .
H11F H 0.717538 0.662327 0.624344 0.062 Uiso 1 1 calc R U . . .
C12B C 0.6493(4) 1.0138(3) 0.3802(3) 0.0325(15) Uani 1 1 d . . . . .
C13B C 0.6022(4) 1.0370(4) 0.3305(3) 0.0389(17) Uani 1 1 d . . . . .
C14B C 0.5233(4) 1.0415(4) 0.3341(3) 0.0387(16) Uani 1 1 d . . . . .
H14B H 0.502478 1.027697 0.368617 0.046 Uiso 1 1 calc R U . . .
C15B C 0.4620(4) 1.0644(4) 0.2933(3) 0.0406(17) Uani 1 1 d . . . . .
C16B C 0.4767(4) 1.0756(4) 0.2385(3) 0.0460(18) Uani 1 1 d . . . . .
H16B H 0.529144 1.069233 0.224818 0.055 Uiso 1 1 calc R U . . .
C17B C 0.4159(4) 1.0957(4) 0.2041(3) 0.0461(19) Uani 1 1 d . . . . .
H17B H 0.427145 1.103125 0.166792 0.055 Uiso 1 1 calc R U . . .
C18B C 0.3386(5) 1.1054(4) 0.2221(4) 0.059(2) Uani 1 1 d . . . . .
H18B H 0.297021 1.119205 0.197778 0.070 Uiso 1 1 calc R U . . .
C19B C 0.3234(4) 1.0945(4) 0.2765(4) 0.059(2) Uani 1 1 d . . . . .
H19B H 0.270748 1.101291 0.289728 0.070 Uiso 1 1 calc R U . . .
C20B C 0.3839(4) 1.0738(4) 0.3120(3) 0.053(2) Uani 1 1 d . . . . .
H20B H 0.372299 1.065987 0.349227 0.064 Uiso 1 1 calc R U . . .
C21B C 0.7073(4) 1.1104(4) 0.2843(3) 0.0399(16) Uani 1 1 d . . . . .
C22B C 0.7612(4) 1.1116(4) 0.2387(3) 0.054(2) Uani 1 1 d . . . . .
H22D H 0.751851 1.160811 0.217233 0.081 Uiso 1 1 calc R U . . .
H22E H 0.751853 1.063397 0.216171 0.081 Uiso 1 1 calc R U . . .
H22F H 0.816220 1.111238 0.251683 0.081 Uiso 1 1 calc R U . . .
C23B C 0.6504(4) 1.0372(4) 0.5703(3) 0.0379(17) Uani 1 1 d . . . . .
H23B H 0.629692 0.983554 0.567658 0.045 Uiso 1 1 calc R U . . .
C24B C 0.6257(4) 1.0863(4) 0.6137(3) 0.0402(17) Uani 1 1 d . . . . .
H24B H 0.588537 1.066848 0.639589 0.048 Uiso 1 1 calc R U . . .
C25B C 0.6572(4) 1.1635(4) 0.6176(3) 0.0409(17) Uani 1 1 d . . . . .
H25B H 0.641349 1.197936 0.646447 0.049 Uiso 1 1 calc R U . . .
C26B C 0.7121(4) 1.1918(3) 0.5796(3) 0.0354(17) Uani 1 1 d . . . . .
C27B C 0.7473(4) 1.2698(4) 0.5818(3) 0.0408(18) Uani 1 1 d . . . . .
H27B H 0.734870 1.305481 0.610818 0.049 Uiso 1 1 calc R U . . .
C28B C 0.7990(4) 1.2942(4) 0.5425(3) 0.044(2) Uani 1 1 d . . . . .
H28B H 0.822336 1.346805 0.544626 0.053 Uiso 1 1 calc R U . . .
C29B C 0.8188(4) 1.2420(4) 0.4982(3) 0.0372(17) Uani 1 1 d . . . . .
C30B C 0.8726(4) 1.2634(4) 0.4571(3) 0.046(2) Uani 1 1 d . . . . .
H30B H 0.898905 1.314538 0.457756 0.055 Uiso 1 1 calc R U . . .
C31B C 0.8864(4) 1.2092(4) 0.4159(3) 0.048(2) Uani 1 1 d . . . . .
H31B H 0.922444 1.223029 0.387851 0.058 Uiso 1 1 calc R U . . .
C32B C 0.8475(4) 1.1333(4) 0.4151(3) 0.0425(17) Uani 1 1 d . . . . .
H32B H 0.856689 1.097054 0.385875 0.051 Uiso 1 1 calc R U . . .
C33B C 0.7851(3) 1.1640(3) 0.4955(3) 0.0316(15) Uani 1 1 d . . . . .
C34B C 0.7322(3) 1.1393(3) 0.5372(3) 0.0317(16) Uani 1 1 d . . . . .
O1W O 0.7566(3) 0.5254(3) 0.32044(19) 0.0518(13) Uani 1 1 d . . . . .
H1WO H 0.708784 0.534371 0.328427 0.062 Uiso 1 1 calc R U . . .
C1W C 0.7958(5) 0.5983(5) 0.3137(5) 0.091(4) Uani 1 1 d . . . . .
H1WA H 0.799044 0.624534 0.349602 0.109 Uiso 1 1 calc R U . . .
H1WB H 0.851038 0.585325 0.302690 0.109 Uiso 1 1 calc R U . . .
C2W C 0.7678(5) 0.6554(6) 0.2784(5) 0.130(6) Uani 1 1 d . . . . .
H2WA H 0.781011 0.639111 0.241354 0.195 Uiso 1 1 calc R U . . .
H2WB H 0.792390 0.708141 0.286306 0.195 Uiso 1 1 calc R U . . .
H2WC H 0.709930 0.659842 0.282100 0.195 Uiso 1 1 calc R U . . .
O2W O 0.8604(3) 0.9125(3) 0.70240(19) 0.0449(12) Uani 1 1 d . . . . .
H2WO H 0.852714 0.893532 0.671332 0.054 Uiso 1 1 calc R U . . .
C3W C 0.8903(5) 0.8495(5) 0.7369(4) 0.066(2) Uani 1 1 d . . . . .
H3WA H 0.867363 0.796707 0.725588 0.080 Uiso 1 1 calc R U . . .
H3WB H 0.872733 0.860263 0.774436 0.080 Uiso 1 1 calc R U . . .
C4W C 0.9782(4) 0.8439(5) 0.7357(4) 0.073(3) Uani 1 1 d . . . . .
H4WA H 0.996204 0.838097 0.698254 0.109 Uiso 1 1 calc R U . . .
H4WB H 0.995431 0.796485 0.756692 0.109 Uiso 1 1 calc R U . . .
H4WC H 1.001198 0.893401 0.751356 0.109 Uiso 1 1 calc R U . . .
O3W O 0.6019(3) 0.5583(3) 0.3409(2) 0.0567(14) Uani 1 1 d . . . . .
H3WO H 0.582114 0.587130 0.365483 0.068 Uiso 1 1 calc R U . . .
C5W C 0.5411(5) 0.5383(4) 0.3020(3) 0.055(2) Uani 1 1 d . . . . .
H5WA H 0.488146 0.548095 0.318240 0.065 Uiso 1 1 calc R U . . .
H5WB H 0.544793 0.479689 0.292954 0.065 Uiso 1 1 calc R U . . .
C6W C 0.5484(5) 0.5878(4) 0.2505(3) 0.060(2) Uani 1 1 d . . . . .
H6WA H 0.600794 0.578550 0.234280 0.090 Uiso 1 1 calc R U . . .
H6WB H 0.542250 0.645789 0.258947 0.090 Uiso 1 1 calc R U . . .
H6WC H 0.506833 0.571198 0.225023 0.090 Uiso 1 1 calc R 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
Zn1A O4A 1.960(4) . ?
Zn1A O2A 2.024(4) . ?
Zn1A N3A 2.079(5) . ?
Zn1A N4A 2.091(5) . ?
Zn1A O1A 2.316(4) . ?
Zn1A C1A 2.486(5) . ?
Zn1A C12A 2.592(7) . ?
O1A C1A 1.253(7) . ?
O2A C1A 1.288(6) . ?
O3A C10A 1.239(7) . ?
O4A C12A 1.277(8) . ?
O5A C12A 1.240(8) . ?
O6A C21A 1.227(7) . ?
N1A C10A 1.345(8) . ?
N1A C2A 1.416(7) . ?
N1A H1NA 0.8800 . ?
N2A C21A 1.344(8) . ?
N2A C13A 1.418(8) . ?
N2A H2NA 0.8800 . ?
N3A C23A 1.313(8) . ?
N3A C34A 1.359(7) . ?
N4A C32A 1.339(8) . ?
N4A C33A 1.360(7) . ?
C1A C2A 1.493(7) . ?
C2A C3A 1.348(8) . ?
C3A C4A 1.449(7) . ?
C3A H3A 0.9500 . ?
C4A C9A 1.397(8) . ?
C4A C5A 1.415(8) . ?
C5A C6A 1.404(8) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.381(8) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.393(8) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.385(8) . ?
C8A H8A 0.9500 . ?
C9A H9A 0.9500 . ?
C10A C11A 1.506(8) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A C13A 1.526(9) . ?
C13A C14A 1.337(9) . ?
C14A C15A 1.470(8) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.397(8) . ?
C15A C20A 1.420(8) . ?
C16A C17A 1.369(8) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.393(9) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.382(9) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.391(9) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.491(9) . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A C24A 1.424(9) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.362(10) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.394(10) . ?
C25A H25A 0.9500 . ?
C26A C34A 1.396(8) . ?
C26A C27A 1.430(9) . ?
C27A C28A 1.335(11) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.422(10) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.391(10) . ?
C29A C33A 1.407(8) . ?
C30A C31A 1.370(10) . ?
C30A H30A 0.9500 . ?
C31A C32A 1.412(9) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.420(9) . ?
Zn1B O1B 2.070(4) . ?
Zn1B N3B 2.070(5) . ?
Zn1B N4B 2.105(4) . ?
Zn1B O4B 2.143(4) . ?
Zn1B O5B 2.179(5) . ?
Zn1B O2B 2.262(4) . ?
Zn1B C12B 2.465(6) . ?
Zn1B C1B 2.485(6) . ?
O1B C1B 1.258(7) . ?
O2B C1B 1.271(7) . ?
O3B C10B 1.244(6) . ?
O4B C12B 1.251(8) . ?
O5B C12B 1.244(7) . ?
O6B C21B 1.245(8) . ?
N1B C10B 1.331(7) . ?
N1B C2B 1.414(8) . ?
N1B H1NB 0.8800 . ?
N2B C21B 1.389(8) . ?
N2B C13B 1.411(9) . ?
N2B H2NB 0.8800 . ?
N3B C23B 1.328(8) . ?
N3B C34B 1.368(7) . ?
N4B C32B 1.323(8) . ?
N4B C33B 1.356(8) . ?
C1B C2B 1.503(7) . ?
C2B C3B 1.338(8) . ?
C3B C4B 1.457(7) . ?
C3B H3B 0.9500 . ?
C4B C9B 1.396(8) . ?
C4B C5B 1.403(8) . ?
C5B C6B 1.389(8) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.378(9) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.427(9) . ?
C7B H7B 0.9500 . ?
C8B C9B 1.401(8) . ?
C8B H8B 0.9500 . ?
C9B H9B 0.9500 . ?
C10B C11B 1.499(8) . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B C13B 1.512(9) . ?
C13B C14B 1.330(8) . ?
C14B C15B 1.492(9) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.392(9) . ?
C15B C20B 1.401(9) . ?
C16B C17B 1.371(9) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.383(10) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.382(11) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.387(10) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.449(9) . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B C24B 1.406(9) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.377(8) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.398(9) . ?
C25B H25B 0.9500 . ?
C26B C34B 1.400(8) . ?
C26B C27B 1.412(8) . ?
C27B C28B 1.365(10) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.431(10) . ?
C28B H28B 0.9500 . ?
C29B C33B 1.403(8) . ?
C29B C30B 1.407(10) . ?
C30B C31B 1.372(10) . ?
C30B H30B 0.9500 . ?
C31B C32B 1.408(9) . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.420(9) . ?
O1W C1W 1.378(9) . ?
O1W H1WO 0.8400 . ?
C1W C2W 1.366(11) . ?
C1W H1WA 0.9900 . ?
C1W H1WB 0.9900 . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
O2W C3W 1.432(8) . ?
O2W H2WO 0.8400 . ?
C3W C4W 1.481(10) . ?
C3W H3WA 0.9900 . ?
C3W H3WB 0.9900 . ?
C4W H4WA 0.9800 . ?
C4W H4WB 0.9800 . ?
C4W H4WC 0.9800 . ?
O3W C5W 1.442(8) . ?
O3W H3WO 0.8400 . ?
C5W C6W 1.517(9) . ?
C5W H5WA 0.9900 . ?
C5W H5WB 0.9900 . ?
C6W H6WA 0.9800 . ?
C6W H6WB 0.9800 . ?
C6W H6WC 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
O4A Zn1A O2A 129.97(17) . . ?
O4A Zn1A N3A 102.03(19) . . ?
O2A Zn1A N3A 122.40(18) . . ?
O4A Zn1A N4A 106.56(18) . . ?
O2A Zn1A N4A 103.46(16) . . ?
N3A Zn1A N4A 79.3(2) . . ?
O4A Zn1A O1A 98.54(16) . . ?
O2A Zn1A O1A 61.04(14) . . ?
N3A Zn1A O1A 92.25(17) . . ?
N4A Zn1A O1A 154.64(17) . . ?
O4A Zn1A C1A 116.88(18) . . ?
O2A Zn1A C1A 31.07(17) . . ?
N3A Zn1A C1A 109.4(2) . . ?
N4A Zn1A C1A 131.83(19) . . ?
O1A Zn1A C1A 29.97(16) . . ?
O4A Zn1A C12A 28.5(2) . . ?
O2A Zn1A C12A 113.65(19) . . ?
N3A Zn1A C12A 123.84(19) . . ?
N4A Zn1A C12A 91.7(2) . . ?
O1A Zn1A C12A 112.63(18) . . ?
C1A Zn1A C12A 116.96(19) . . ?
C1A O1A Zn1A 82.5(3) . . ?
C1A O2A Zn1A 94.7(3) . . ?
C12A O4A Zn1A 104.4(4) . . ?
C10A N1A C2A 120.7(5) . . ?
C10A N1A H1NA 119.6 . . ?
C2A N1A H1NA 119.6 . . ?
C21A N2A C13A 121.1(6) . . ?
C21A N2A H2NA 119.5 . . ?
C13A N2A H2NA 119.5 . . ?
C23A N3A C34A 119.4(5) . . ?
C23A N3A Zn1A 127.2(4) . . ?
C34A N3A Zn1A 113.4(4) . . ?
C32A N4A C33A 118.6(5) . . ?
C32A N4A Zn1A 128.5(4) . . ?
C33A N4A Zn1A 112.9(4) . . ?
O1A C1A O2A 121.7(5) . . ?
O1A C1A C2A 120.1(5) . . ?
O2A C1A C2A 118.0(5) . . ?
O1A C1A Zn1A 67.5(3) . . ?
O2A C1A Zn1A 54.2(3) . . ?
C2A C1A Zn1A 170.8(5) . . ?
C3A C2A N1A 123.6(5) . . ?
C3A C2A C1A 120.3(6) . . ?
N1A C2A C1A 115.6(5) . . ?
C2A C3A C4A 130.5(6) . . ?
C2A C3A H3A 114.7 . . ?
C4A C3A H3A 114.7 . . ?
C9A C4A C5A 117.6(5) . . ?
C9A C4A C3A 126.5(6) . . ?
C5A C4A C3A 115.8(5) . . ?
C6A C5A C4A 119.9(6) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C7A C6A C5A 121.0(6) . . ?
C7A C6A H6A 119.5 . . ?
C5A C6A H6A 119.5 . . ?
C6A C7A C8A 119.6(6) . . ?
C6A C7A H7A 120.2 . . ?
C8A C7A H7A 120.2 . . ?
C9A C8A C7A 119.8(6) . . ?
C9A C8A H8A 120.1 . . ?
C7A C8A H8A 120.1 . . ?
C8A C9A C4A 122.1(6) . . ?
C8A C9A H9A 119.0 . . ?
C4A C9A H9A 119.0 . . ?
O3A C10A N1A 122.9(6) . . ?
O3A C10A C11A 121.2(6) . . ?
N1A C10A C11A 116.0(5) . . ?
C10A C11A H11A 109.5 . . ?
C10A C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10A C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
O5A C12A O4A 124.4(6) . . ?
O5A C12A C13A 119.3(7) . . ?
O4A C12A C13A 116.2(6) . . ?
O5A C12A Zn1A 78.7(4) . . ?
O4A C12A Zn1A 47.1(3) . . ?
C13A C12A Zn1A 156.2(5) . . ?
C14A C13A N2A 124.1(6) . . ?
C14A C13A C12A 119.6(6) . . ?
N2A C13A C12A 116.2(6) . . ?
C13A C14A C15A 129.0(7) . . ?
C13A C14A H14A 115.5 . . ?
C15A C14A H14A 115.5 . . ?
C16A C15A C20A 117.1(6) . . ?
C16A C15A C14A 125.2(6) . . ?
C20A C15A C14A 117.5(6) . . ?
C17A C16A C15A 121.9(6) . . ?
C17A C16A H16A 119.0 . . ?
C15A C16A H16A 119.0 . . ?
C16A C17A C18A 120.6(6) . . ?
C16A C17A H17A 119.7 . . ?
C18A C17A H17A 119.7 . . ?
C19A C18A C17A 119.2(6) . . ?
C19A C18A H18A 120.4 . . ?
C17A C18A H18A 120.4 . . ?
C18A C19A C20A 120.7(6) . . ?
C18A C19A H19A 119.7 . . ?
C20A C19A H19A 119.7 . . ?
C19A C20A C15A 120.4(6) . . ?
C19A C20A H20A 119.8 . . ?
C15A C20A H20A 119.8 . . ?
O6A C21A N2A 123.4(7) . . ?
O6A C21A C22A 121.0(6) . . ?
N2A C21A C22A 115.3(6) . . ?
C21A C22A H22A 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C21A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
N3A C23A C24A 119.8(6) . . ?
N3A C23A H23A 120.1 . . ?
C24A C23A H23A 120.1 . . ?
C25A C24A C23A 121.1(7) . . ?
C25A C24A H24A 119.4 . . ?
C23A C24A H24A 119.4 . . ?
C24A C25A C26A 119.0(7) . . ?
C24A C25A H25A 120.5 . . ?
C26A C25A H25A 120.5 . . ?
C25A C26A C34A 116.9(6) . . ?
C25A C26A C27A 123.5(7) . . ?
C34A C26A C27A 119.5(7) . . ?
C28A C27A C26A 120.8(7) . . ?
C28A C27A H27A 119.6 . . ?
C26A C27A H27A 119.6 . . ?
C27A C28A C29A 121.5(7) . . ?
C27A C28A H28A 119.3 . . ?
C29A C28A H28A 119.3 . . ?
C30A C29A C33A 117.7(7) . . ?
C30A C29A C28A 123.6(7) . . ?
C33A C29A C28A 118.7(7) . . ?
C31A C30A C29A 119.8(7) . . ?
C31A C30A H30A 120.1 . . ?
C29A C30A H30A 120.1 . . ?
C30A C31A C32A 119.7(7) . . ?
C30A C31A H31A 120.1 . . ?
C32A C31A H31A 120.1 . . ?
N4A C32A C31A 121.4(7) . . ?
N4A C32A H32A 119.3 . . ?
C31A C32A H32A 119.3 . . ?
N4A C33A C29A 122.7(7) . . ?
N4A C33A C34A 117.2(5) . . ?
C29A C33A C34A 120.1(6) . . ?
N3A C34A C26A 123.5(6) . . ?
N3A C34A C33A 117.1(5) . . ?
C26A C34A C33A 119.4(6) . . ?
O1B Zn1B N3B 116.66(18) . . ?
O1B Zn1B N4B 102.93(17) . . ?
N3B Zn1B N4B 79.3(2) . . ?
O1B Zn1B O4B 139.16(17) . . ?
N3B Zn1B O4B 94.03(19) . . ?
N4B Zn1B O4B 109.07(18) . . ?
O1B Zn1B O5B 94.19(18) . . ?
N3B Zn1B O5B 149.05(17) . . ?
N4B Zn1B O5B 92.1(2) . . ?
O4B Zn1B O5B 60.55(18) . . ?
O1B Zn1B O2B 60.96(15) . . ?
N3B Zn1B O2B 89.02(17) . . ?
N4B Zn1B O2B 153.15(19) . . ?
O4B Zn1B O2B 95.69(16) . . ?
O5B Zn1B O2B 109.53(16) . . ?
O1B Zn1B C12B 120.38(19) . . ?
N3B Zn1B C12B 121.5(2) . . ?
N4B Zn1B C12B 99.4(2) . . ?
O4B Zn1B C12B 30.49(19) . . ?
O5B Zn1B C12B 30.29(19) . . ?
O2B Zn1B C12B 107.26(18) . . ?
O1B Zn1B C1B 30.36(17) . . ?
N3B Zn1B C1B 105.2(2) . . ?
N4B Zn1B C1B 130.6(2) . . ?
O4B Zn1B C1B 119.36(18) . . ?
O5B Zn1B C1B 102.92(19) . . ?
O2B Zn1B C1B 30.61(16) . . ?
C12B Zn1B C1B 117.05(19) . . ?
C1B O1B Zn1B 93.4(4) . . ?
C1B O2B Zn1B 84.4(3) . . ?
C12B O4B Zn1B 89.2(4) . . ?
C12B O5B Zn1B 87.7(4) . . ?
C10B N1B C2B 123.2(5) . . ?
C10B N1B H1NB 118.4 . . ?
C2B N1B H1NB 118.4 . . ?
C21B N2B C13B 120.1(6) . . ?
C21B N2B H2NB 120.0 . . ?
C13B N2B H2NB 120.0 . . ?
C23B N3B C34B 118.6(5) . . ?
C23B N3B Zn1B 127.3(4) . . ?
C34B N3B Zn1B 113.8(4) . . ?
C32B N4B C33B 118.8(5) . . ?
C32B N4B Zn1B 128.8(5) . . ?
C33B N4B Zn1B 112.4(4) . . ?
O1B C1B O2B 121.2(5) . . ?
O1B C1B C2B 120.1(6) . . ?
O2B C1B C2B 118.5(5) . . ?
O1B C1B Zn1B 56.3(3) . . ?
O2B C1B Zn1B 65.0(3) . . ?
C2B C1B Zn1B 172.4(5) . . ?
C3B C2B N1B 125.7(5) . . ?
C3B C2B C1B 118.4(6) . . ?
N1B C2B C1B 115.5(5) . . ?
C2B C3B C4B 130.8(6) . . ?
C2B C3B H3B 114.6 . . ?
C4B C3B H3B 114.6 . . ?
C9B C4B C5B 116.9(5) . . ?
C9B C4B C3B 126.4(6) . . ?
C5B C4B C3B 116.7(6) . . ?
C6B C5B C4B 122.4(6) . . ?
C6B C5B H5B 118.8 . . ?
C4B C5B H5B 118.8 . . ?
C7B C6B C5B 120.0(7) . . ?
C7B C6B H6B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C6B C7B C8B 119.9(6) . . ?
C6B C7B H7B 120.0 . . ?
C8B C7B H7B 120.0 . . ?
C9B C8B C7B 118.3(7) . . ?
C9B C8B H8B 120.9 . . ?
C7B C8B H8B 120.9 . . ?
C4B C9B C8B 122.5(7) . . ?
C4B C9B H9B 118.7 . . ?
C8B C9B H9B 118.7 . . ?
O3B C10B N1B 122.5(6) . . ?
O3B C10B C11B 121.3(6) . . ?
N1B C10B C11B 116.1(5) . . ?
C10B C11B H11D 109.5 . . ?
C10B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
O5B C12B O4B 121.7(6) . . ?
O5B C12B C13B 119.1(6) . . ?
O4B C12B C13B 119.2(6) . . ?
O5B C12B Zn1B 62.0(3) . . ?
O4B C12B Zn1B 60.4(3) . . ?
C13B C12B Zn1B 169.2(4) . . ?
C14B C13B N2B 126.1(6) . . ?
C14B C13B C12B 118.8(7) . . ?
N2B C13B C12B 115.1(6) . . ?
C13B C14B C15B 131.0(7) . . ?
C13B C14B H14B 114.5 . . ?
C15B C14B H14B 114.5 . . ?
C16B C15B C20B 118.3(7) . . ?
C16B C15B C14B 124.9(6) . . ?
C20B C15B C14B 116.8(7) . . ?
C17B C16B C15B 120.4(7) . . ?
C17B C16B H16B 119.8 . . ?
C15B C16B H16B 119.8 . . ?
C16B C17B C18B 121.8(8) . . ?
C16B C17B H17B 119.1 . . ?
C18B C17B H17B 119.1 . . ?
C19B C18B C17B 118.3(8) . . ?
C19B C18B H18B 120.9 . . ?
C17B C18B H18B 120.9 . . ?
C18B C19B C20B 121.0(8) . . ?
C18B C19B H19B 119.5 . . ?
C20B C19B H19B 119.5 . . ?
C19B C20B C15B 120.3(8) . . ?
C19B C20B H20B 119.9 . . ?
C15B C20B H20B 119.9 . . ?
O6B C21B N2B 119.8(6) . . ?
O6B C21B C22B 123.4(6) . . ?
N2B C21B C22B 116.7(6) . . ?
C21B C22B H22D 109.5 . . ?
C21B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C21B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
N3B C23B C24B 123.0(6) . . ?
N3B C23B H23B 118.5 . . ?
C24B C23B H23B 118.5 . . ?
C25B C24B C23B 117.9(7) . . ?
C25B C24B H24B 121.1 . . ?
C23B C24B H24B 121.1 . . ?
C24B C25B C26B 120.9(6) . . ?
C24B C25B H25B 119.5 . . ?
C26B C25B H25B 119.5 . . ?
C25B C26B C34B 117.3(6) . . ?
C25B C26B C27B 123.5(6) . . ?
C34B C26B C27B 119.2(7) . . ?
C28B C27B C26B 120.3(7) . . ?
C28B C27B H27B 119.8 . . ?
C26B C27B H27B 119.8 . . ?
C27B C28B C29B 121.2(6) . . ?
C27B C28B H28B 119.4 . . ?
C29B C28B H28B 119.4 . . ?
C33B C29B C30B 116.9(7) . . ?
C33B C29B C28B 119.4(7) . . ?
C30B C29B C28B 123.7(6) . . ?
C31B C30B C29B 119.0(6) . . ?
C31B C30B H30B 120.5 . . ?
C29B C30B H30B 120.5 . . ?
C30B C31B C32B 120.4(7) . . ?
C30B C31B H31B 119.8 . . ?
C32B C31B H31B 119.8 . . ?
N4B C32B C31B 121.3(7) . . ?
N4B C32B H32B 119.4 . . ?
C31B C32B H32B 119.4 . . ?
N4B C33B C29B 123.4(6) . . ?
N4B C33B C34B 117.9(5) . . ?
C29B C33B C34B 118.6(6) . . ?
N3B C34B C26B 122.4(6) . . ?
N3B C34B C33B 116.4(5) . . ?
C26B C34B C33B 121.2(6) . . ?
C1W O1W H1WO 109.5 . . ?
C2W C1W O1W 120.6(9) . . ?
C2W C1W H1WA 107.2 . . ?
O1W C1W H1WA 107.2 . . ?
C2W C1W H1WB 107.2 . . ?
O1W C1W H1WB 107.2 . . ?
H1WA C1W H1WB 106.8 . . ?
C1W C2W H2WA 109.5 . . ?
C1W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
C1W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
C3W O2W H2WO 109.5 . . ?
O2W C3W C4W 112.5(7) . . ?
O2W C3W H3WA 109.1 . . ?
C4W C3W H3WA 109.1 . . ?
O2W C3W H3WB 109.1 . . ?
C4W C3W H3WB 109.1 . . ?
H3WA C3W H3WB 107.8 . . ?
C3W C4W H4WA 109.5 . . ?
C3W C4W H4WB 109.5 . . ?
H4WA C4W H4WB 109.5 . . ?
C3W C4W H4WC 109.5 . . ?
H4WA C4W H4WC 109.5 . . ?
H4WB C4W H4WC 109.5 . . ?
C5W O3W H3WO 109.5 . . ?
O3W C5W C6W 112.4(6) . . ?
O3W C5W H5WA 109.1 . . ?
C6W C5W H5WA 109.1 . . ?
O3W C5W H5WB 109.1 . . ?
C6W C5W H5WB 109.1 . . ?
H5WA C5W H5WB 107.8 . . ?
C5W C6W H6WA 109.5 . . ?
C5W C6W H6WB 109.5 . . ?
H6WA C6W H6WB 109.5 . . ?
C5W C6W H6WC 109.5 . . ?
H6WA C6W H6WC 109.5 . . ?
H6WB C6W H6WC 109.5 . . ?

_refine_diff_density_max         2.095
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.088



