# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

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

data_sqjon
_database_code_depnum_ccdc_archive 'CCDC 2001548'
loop_
_audit_author_name
_audit_author_address
'Berthold Kersting'
;University of Leipzig
Germany
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H80 N4 O12 Zn2'
_chemical_formula_weight         1564.38

# Validation Reply Form

_vrf_PLAT230_sqjon               
;
PROBLEM: Hirshfeld Test Diff for    N1       --C31      .        7.5 s.u.  
RESPONSE: Most likely caused by crystal quality (large solvent volume) 
;

_vrf_PLAT990_sqjon               
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note  
RESPONSE: The SQUEEZE routine will be done again with a more recent
Platon program, and the CIF updated accordingly
;
# end Validation Reply Form


loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   13.9774(4)
_cell_length_b                   19.5368(5)
_cell_length_c                   18.3255(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.656(2)
_cell_angle_gamma                90
_cell_volume                     4862.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    2560
_cell_measurement_theta_min      3.0
_cell_measurement_theta_max      56.0

_exptl_crystal_description       rhomb
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.038
_shelx_estimated_absorpt_T_min   0.819
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_special_details   ?
_exptl_absorpt_process_details   
;
Busing, W. R. & Levy, H. A. (1957) Acta Cryst. 10, 180-182. 
and Coppens, P., Leiserowitz, L. & Rabinovich, D. (1965) 
Acta Cryst. 1965, 1035-1038.
;
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48899
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_av_R_equivalents  0.1237
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.358
_diffrn_reflns_theta_max         71.027
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             9166
_reflns_number_gt                6594
_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       'STOE IPDS software'
_computing_cell_refinement       'STOE IPDS software'
_computing_data_reduction        'STOE X-AREA'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ' ORTEP  for Windows '
_computing_publication_material  ' POVRAY for Windows '
_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)+(0.1474P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       none
_refine_ls_number_reflns         9166
_refine_ls_number_parameters     498
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0689
_refine_ls_wR_factor_ref         0.2061
_refine_ls_wR_factor_gt          0.1956
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_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
Zn Zn 0.25848(3) 0.35704(2) 0.40474(2) 0.05001(17) Uani 1 1 d . . . . .
O1 O 0.19300(16) 0.56589(11) 0.50705(12) 0.0506(5) Uani 1 1 d . . . . .
O2 O 0.33007(19) 0.65462(13) 0.47302(13) 0.0595(6) Uani 1 1 d . . . . .
H2 H 0.293621 0.620502 0.473392 0.089 Uiso 1 1 calc R U . . .
O3 O 0.25691(17) 0.67007(13) 0.62872(15) 0.0583(6) Uani 1 1 d . . . . .
H3 H 0.308682 0.690920 0.626452 0.088 Uiso 1 1 calc R U . . .
O4 O 0.42707(14) 0.72367(11) 0.60675(12) 0.0502(5) Uani 1 1 d . . . . .
O5 O 0.25540(18) 0.26127(11) 0.42748(13) 0.0566(6) Uani 1 1 d . . . . .
O6 O 0.14295(16) 0.39312(13) 0.33841(13) 0.0559(6) Uani 1 1 d . . . . .
N1 N 0.28142(18) 0.38988(14) 0.51147(14) 0.0471(6) Uani 1 1 d . . . . .
N2 N 0.35220(18) 0.38320(14) 0.34175(15) 0.0496(6) Uani 1 1 d . . . . .
C1 C 0.0460(2) 0.62847(17) 0.50944(19) 0.0514(7) Uani 1 1 d . . . . .
C2 C 0.0648(2) 0.62302(18) 0.59385(19) 0.0536(8) Uani 1 1 d . . . . .
H2A H 0.118856 0.590078 0.612544 0.064 Uiso 1 1 calc R U . . .
H2B H 0.004951 0.605643 0.607707 0.064 Uiso 1 1 calc R U . . .
C3 C 0.0924(2) 0.69246(18) 0.63044(19) 0.0525(7) Uani 1 1 d . . . . .
C4 C 0.0216(3) 0.7354(2) 0.6474(2) 0.0611(9) Uani 1 1 d . . . . .
H4 H -0.044383 0.719827 0.640088 0.073 Uiso 1 1 calc R U . . .
C5 C 0.0459(3) 0.8004(2) 0.6748(2) 0.0680(10) Uani 1 1 d . . . . .
H5 H -0.003086 0.829540 0.686122 0.082 Uiso 1 1 calc R U . . .
C6 C 0.1418(3) 0.8230(2) 0.6855(2) 0.0617(9) Uani 1 1 d . . . . .
H6 H 0.157604 0.868409 0.702870 0.074 Uiso 1 1 calc R U . . .
C7 C 0.2160(2) 0.78096(19) 0.67168(18) 0.0538(8) Uani 1 1 d . . . . .
C8 C 0.3210(2) 0.80696(18) 0.68664(19) 0.0543(8) Uani 1 1 d . . . . .
H8A H 0.366339 0.770071 0.710381 0.065 Uiso 1 1 calc R U . . .
H8B H 0.328869 0.845724 0.722358 0.065 Uiso 1 1 calc R U . . .
C9 C 0.3490(2) 0.83024(17) 0.61556(18) 0.0502(7) Uani 1 1 d . . . . .
C10 C 0.3198(2) 0.89467(18) 0.5846(2) 0.0578(8) Uani 1 1 d . . . . .
H10 H 0.284722 0.924604 0.609766 0.069 Uiso 1 1 calc R U . . .
C11 C 0.3407(3) 0.91517(18) 0.5191(2) 0.0599(8) Uani 1 1 d . . . . .
H11 H 0.322729 0.959854 0.500362 0.072 Uiso 1 1 calc R U . . .
C12 C 0.3883(3) 0.87124(19) 0.4793(2) 0.0588(8) Uani 1 1 d . . . . .
H12 H 0.401357 0.885681 0.433060 0.071 Uiso 1 1 calc R U . . .
C13 C 0.4168(2) 0.80598(17) 0.50721(19) 0.0507(7) Uani 1 1 d . . . . .
C14 C 0.4588(2) 0.75679(18) 0.45869(19) 0.0519(7) Uani 1 1 d . . . . .
H14A H 0.488825 0.717333 0.489633 0.062 Uiso 1 1 calc R U . . .
H14B H 0.511282 0.780204 0.440219 0.062 Uiso 1 1 calc R U . . .
C15 C 0.3808(2) 0.73086(18) 0.39201(19) 0.0532(7) Uani 1 1 d . . . . .
C16 C 0.3722(3) 0.75684(19) 0.3197(2) 0.0602(8) Uani 1 1 d . . . . .
H16 H 0.415178 0.792360 0.312038 0.072 Uiso 1 1 calc R U . . .
C17 C 0.3021(3) 0.7319(2) 0.2588(2) 0.0648(9) Uani 1 1 d . . . . .
H17 H 0.297525 0.749647 0.209832 0.078 Uiso 1 1 calc R U . . .
C18 C 0.2393(3) 0.6810(2) 0.2707(2) 0.0622(9) Uani 1 1 d . . . . .
H18 H 0.190205 0.664850 0.229152 0.075 Uiso 1 1 calc R U . . .
C19 C 0.2449(3) 0.65230(18) 0.34117(19) 0.0543(8) Uani 1 1 d . . . . .
C20 C 0.1774(3) 0.59368(18) 0.35148(19) 0.0559(8) Uani 1 1 d . . . . .
H20A H 0.144462 0.575265 0.301538 0.067 Uiso 1 1 calc R U . . .
H20B H 0.217749 0.556517 0.380063 0.067 Uiso 1 1 calc R U . . .
C21 C 0.0995(2) 0.61496(18) 0.39240(19) 0.0547(8) Uani 1 1 d . . . . .
C22 C 0.0164(3) 0.6502(2) 0.3548(2) 0.0615(9) Uani 1 1 d . . . . .
H22 H 0.005949 0.657881 0.302358 0.074 Uiso 1 1 calc R U . . .
C23 C -0.0520(3) 0.6746(2) 0.3927(2) 0.0634(9) Uani 1 1 d . . . . .
H23 H -0.109165 0.697932 0.365843 0.076 Uiso 1 1 calc R U . . .
C24 C -0.0371(2) 0.6652(2) 0.4685(2) 0.0595(8) Uani 1 1 d . . . . .
H24 H -0.082988 0.683424 0.494157 0.071 Uiso 1 1 calc R U . . .
C25 C 0.1099(2) 0.60225(17) 0.46960(19) 0.0518(7) Uani 1 1 d . . . . .
C26 C 0.3169(3) 0.67815(18) 0.40223(18) 0.0530(7) Uani 1 1 d . . . . .
C27 C 0.4000(2) 0.78819(16) 0.57612(18) 0.0492(7) Uani 1 1 d . . . . .
C28 C 0.1900(2) 0.71557(18) 0.64368(17) 0.0507(7) Uani 1 1 d . . . . .
C29 C 0.1805(2) 0.49249(16) 0.5025(2) 0.0537(8) Uani 1 1 d . . . . .
H29A H 0.150781 0.478241 0.450222 0.064 Uiso 1 1 calc R U . . .
H29B H 0.137445 0.476947 0.535080 0.064 Uiso 1 1 calc R U . . .
C30 C 0.2822(2) 0.46310(18) 0.5289(2) 0.0558(8) Uani 1 1 d . . . . .
H30A H 0.328014 0.487182 0.503860 0.067 Uiso 1 1 calc R U . . .
H30B H 0.305603 0.469902 0.583723 0.067 Uiso 1 1 calc R U . . .
C31 C 0.2963(2) 0.34736(18) 0.56656(19) 0.0529(8) Uani 1 1 d . . . . .
H31 H 0.306431 0.366452 0.615471 0.064 Uiso 1 1 calc R U . . .
C32 C 0.2992(2) 0.27347(19) 0.56189(19) 0.0543(7) Uani 1 1 d . . . . .
C33 C 0.3289(3) 0.2388(2) 0.6310(2) 0.0669(9) Uani 1 1 d . . . . .
H33 H 0.341465 0.264457 0.676319 0.080 Uiso 1 1 calc R U . . .
C34 C 0.3403(4) 0.1685(3) 0.6348(3) 0.0846(13) Uani 1 1 d . . . . .
H34 H 0.361264 0.146130 0.681866 0.102 Uiso 1 1 calc R U . . .
C35 C 0.3209(4) 0.1315(2) 0.5691(3) 0.0826(13) Uani 1 1 d . . . . .
H35 H 0.328424 0.083196 0.571163 0.099 Uiso 1 1 calc R U . . .
C36 C 0.2907(3) 0.1631(2) 0.5007(3) 0.0716(10) Uani 1 1 d . . . . .
H36 H 0.276373 0.135912 0.456503 0.086 Uiso 1 1 calc R U . . .
C37 C 0.2804(2) 0.23454(17) 0.4942(2) 0.0532(7) Uani 1 1 d . . . . .
C38 C 0.1409(2) 0.42915(17) 0.27766(18) 0.0508(7) Uani 1 1 d . . . . .
C39 C 0.0502(3) 0.4562(2) 0.2386(2) 0.0620(9) Uani 1 1 d . . . . .
H39 H -0.007450 0.446110 0.255534 0.074 Uiso 1 1 calc R U . . .
C40 C 0.0430(3) 0.4966(2) 0.1767(2) 0.0651(10) Uani 1 1 d . . . . .
H40 H -0.019349 0.514849 0.152312 0.078 Uiso 1 1 calc R U . . .
C41 C 0.1246(3) 0.51179(19) 0.1485(2) 0.0632(9) Uani 1 1 d . . . . .
H41 H 0.119032 0.541011 0.106266 0.076 Uiso 1 1 calc R U . . .
C42 C 0.2141(3) 0.48313(18) 0.18371(19) 0.0582(8) Uani 1 1 d . . . . .
H42 H 0.269939 0.491329 0.163847 0.070 Uiso 1 1 calc R U . . .
C43 C 0.2244(2) 0.44210(17) 0.24825(18) 0.0516(7) Uani 1 1 d . . . . .
C44 C 0.3230(2) 0.41752(17) 0.28083(18) 0.0500(7) Uani 1 1 d . . . . .
H44 H 0.371606 0.428009 0.254040 0.060 Uiso 1 1 calc R U . . .
C45 C 0.4561(2) 0.36461(18) 0.3641(2) 0.0540(8) Uani 1 1 d . . . . .
H45A H 0.484260 0.381550 0.415623 0.065 Uiso 1 1 calc R U . . .
H45B H 0.491854 0.386976 0.329979 0.065 Uiso 1 1 calc R U . . .
C46 C 0.4704(2) 0.28791(18) 0.36195(19) 0.0518(7) Uani 1 1 d . . . . .
H46A H 0.430105 0.264241 0.391950 0.062 Uiso 1 1 calc R U . . .
H46B H 0.451283 0.270847 0.309657 0.062 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
Zn O6 1.912(2) . ?
Zn O5 1.920(2) . ?
Zn N2 2.006(3) . ?
Zn N1 2.011(2) . ?
O1 C25 1.395(4) . ?
O1 C29 1.445(4) . ?
O2 C26 1.347(4) . ?
O2 H2 0.8400 . ?
O3 C28 1.364(4) . ?
O3 H3 0.8400 . ?
O4 C27 1.395(4) . ?
O4 C46 1.430(3) 3_666 ?
O5 C37 1.299(4) . ?
O6 C38 1.312(4) . ?
N1 C31 1.286(4) . ?
N1 C30 1.465(4) . ?
N2 C44 1.283(4) . ?
N2 C45 1.458(4) . ?
C1 C25 1.379(5) . ?
C1 C24 1.419(5) . ?
C1 C2 1.510(5) . ?
C2 C3 1.522(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.387(5) . ?
C3 C28 1.403(4) . ?
C4 C5 1.378(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(5) . ?
C6 H6 0.9500 . ?
C7 C28 1.393(5) . ?
C7 C8 1.516(5) . ?
C8 C9 1.516(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C27 1.396(5) . ?
C9 C10 1.401(5) . ?
C10 C11 1.361(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(5) . ?
C12 H12 0.9500 . ?
C13 C27 1.382(5) . ?
C13 C14 1.518(5) . ?
C14 C15 1.519(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.398(5) . ?
C15 C26 1.405(5) . ?
C16 C17 1.387(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(5) . ?
C18 H18 0.9500 . ?
C19 C26 1.410(5) . ?
C19 C20 1.523(5) . ?
C20 C21 1.519(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.386(5) . ?
C21 C25 1.410(5) . ?
C22 C23 1.391(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.368(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C29 C30 1.503(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.447(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.410(5) . ?
C32 C37 1.425(5) . ?
C33 C34 1.383(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.374(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.405(6) . ?
C36 H36 0.9500 . ?
C38 C39 1.404(5) . ?
C38 C43 1.419(5) . ?
C39 C40 1.366(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.408(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.449(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.514(5) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 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
O6 Zn O5 116.01(10) . . ?
O6 Zn N2 96.23(10) . . ?
O5 Zn N2 115.12(11) . . ?
O6 Zn N1 114.67(10) . . ?
O5 Zn N1 96.11(11) . . ?
N2 Zn N1 120.17(11) . . ?
C25 O1 C29 113.7(2) . . ?
C26 O2 H2 109.5 . . ?
C28 O3 H3 109.5 . . ?
C27 O4 C46 117.1(2) . 3_666 ?
C37 O5 Zn 125.5(2) . . ?
C38 O6 Zn 125.7(2) . . ?
C31 N1 C30 117.9(3) . . ?
C31 N1 Zn 121.1(2) . . ?
C30 N1 Zn 121.0(2) . . ?
C44 N2 C45 117.8(3) . . ?
C44 N2 Zn 121.1(2) . . ?
C45 N2 Zn 121.1(2) . . ?
C25 C1 C24 117.4(3) . . ?
C25 C1 C2 122.6(3) . . ?
C24 C1 C2 119.9(3) . . ?
C1 C2 C3 110.7(3) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C28 118.9(3) . . ?
C4 C3 C2 121.2(3) . . ?
C28 C3 C2 119.8(3) . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 121.7(4) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C28 C7 C6 117.9(3) . . ?
C28 C7 C8 122.1(3) . . ?
C6 C7 C8 120.0(3) . . ?
C7 C8 C9 112.4(3) . . ?
C7 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C27 C9 C10 117.0(3) . . ?
C27 C9 C8 122.4(3) . . ?
C10 C9 C8 120.5(3) . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C27 C13 C12 118.0(3) . . ?
C27 C13 C14 123.3(3) . . ?
C12 C13 C14 118.6(3) . . ?
C13 C14 C15 112.3(3) . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C26 118.5(3) . . ?
C16 C15 C14 121.8(3) . . ?
C26 C15 C14 119.7(3) . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 122.6(3) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C26 117.7(3) . . ?
C18 C19 C20 121.1(3) . . ?
C26 C19 C20 121.2(3) . . ?
C21 C20 C19 113.1(3) . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C25 117.5(3) . . ?
C22 C21 C20 120.4(3) . . ?
C25 C21 C20 122.1(3) . . ?
C21 C22 C23 121.1(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C1 121.0(4) . . ?
C23 C24 H24 119.5 . . ?
C1 C24 H24 119.5 . . ?
C1 C25 O1 119.8(3) . . ?
C1 C25 C21 122.7(3) . . ?
O1 C25 C21 117.4(3) . . ?
O2 C26 C15 115.6(3) . . ?
O2 C26 C19 123.5(3) . . ?
C15 C26 C19 121.0(3) . . ?
C13 C27 O4 120.4(3) . . ?
C13 C27 C9 122.9(3) . . ?
O4 C27 C9 116.5(3) . . ?
O3 C28 C7 122.7(3) . . ?
O3 C28 C3 116.1(3) . . ?
C7 C28 C3 121.1(3) . . ?
O1 C29 C30 105.6(3) . . ?
O1 C29 H29A 110.6 . . ?
C30 C29 H29A 110.6 . . ?
O1 C29 H29B 110.6 . . ?
C30 C29 H29B 110.6 . . ?
H29A C29 H29B 108.8 . . ?
N1 C30 C29 110.2(3) . . ?
N1 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
N1 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
N1 C31 C32 126.8(3) . . ?
N1 C31 H31 116.6 . . ?
C32 C31 H31 116.6 . . ?
C33 C32 C37 118.7(3) . . ?
C33 C32 C31 115.6(3) . . ?
C37 C32 C31 125.6(3) . . ?
C34 C33 C32 121.9(4) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C35 C34 C33 118.8(4) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C36 C35 C34 121.2(4) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 121.9(4) . . ?
C35 C36 H36 119.1 . . ?
C37 C36 H36 119.1 . . ?
O5 C37 C36 118.6(3) . . ?
O5 C37 C32 123.9(3) . . ?
C36 C37 C32 117.5(3) . . ?
O6 C38 C39 118.1(3) . . ?
O6 C38 C43 124.3(3) . . ?
C39 C38 C43 117.6(3) . . ?
C40 C39 C38 121.4(4) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 121.7(3) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 H40 119.1 . . ?
C42 C41 C40 118.1(3) . . ?
C42 C41 H41 121.0 . . ?
C40 C41 H41 121.0 . . ?
C41 C42 C43 121.6(4) . . ?
C41 C42 H42 119.2 . . ?
C43 C42 H42 119.2 . . ?
C42 C43 C38 119.4(3) . . ?
C42 C43 C44 115.7(3) . . ?
C38 C43 C44 124.9(3) . . ?
N2 C44 C43 127.4(3) . . ?
N2 C44 H44 116.3 . . ?
C43 C44 H44 116.3 . . ?
N2 C45 C46 111.6(3) . . ?
N2 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
N2 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 108.0 . . ?
O4 C46 C45 105.8(3) 3_666 . ?
O4 C46 H46A 110.6 3_666 . ?
C45 C46 H46A 110.6 . . ?
O4 C46 H46B 110.6 3_666 . ?
C45 C46 H46B 110.6 . . ?
H46A C46 H46B 108.7 . . ?

_refine_diff_density_max         0.984
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.072




# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.022 718.7 161.6
2 0.500 0.500 0.942 718.8 161.6
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_sv241
_database_code_depnum_ccdc_archive 'CCDC 2001549'
loop_
_audit_author_name
_audit_author_address
'Berthold Kersting'
;University of Leipzig
Germany
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-09-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H106 N10 O16 Zn2'
_chemical_formula_weight         1930.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   11.2893(2)
_cell_length_b                   14.6506(3)
_cell_length_c                   15.6174(3)
_cell_angle_alpha                76.592(2)
_cell_angle_beta                 83.509(2)
_cell_angle_gamma                76.511(2)
_cell_volume                     2438.57(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    3285
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      56.0

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             1012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.187
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_process_details   
;
Busing, W. R. & Levy, H. A. (1957) Acta Cryst. 10, 180-182. 
and Coppens, P., Leiserowitz, L. & Rabinovich, D. (1965) 
Acta Cryst. 1965, 1035-1038.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46651
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.175
_diffrn_reflns_theta_max         70.814
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             9011
_reflns_number_gt                8170
_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       'STOE IPDS software'
_computing_cell_refinement       'STOE IPDS software'
_computing_data_reduction        'STOE X-AREA'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ' ORTEP  for Windows '
_computing_publication_material  ' POVRAY for Windows '
_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)+(0.1116P)²+1.6522P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9011
_refine_ls_number_parameters     603
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.1771
_refine_ls_wR_factor_gt          0.1727
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.099
_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
N3 N -0.1274(5) 0.3425(4) 0.1051(5) 0.128(2) Uani 1 1 d D . . . .
C49 C -0.0407(4) 0.2927(3) 0.1073(4) 0.0874(16) Uani 1 1 d D . . . .
C50 C 0.0764(4) 0.2269(4) 0.1131(6) 0.127(3) Uani 1 1 d D . . . .
H50A H 0.106477 0.215053 0.054394 0.190 Uiso 1 1 calc R U . . .
H50B H 0.068088 0.166133 0.153143 0.190 Uiso 1 1 calc R U . . .
H50C H 0.134385 0.254711 0.135563 0.190 Uiso 1 1 calc R U . . .
N5 N 0.3548(6) -0.1001(4) 0.5921(4) 0.1067(15) Uani 1 1 d D . . . .
C53 C 0.2937(7) -0.1253(5) 0.6173(5) 0.1067(15) Uani 1 1 d D . . . .
C54 C 0.1799(6) -0.1600(4) 0.6678(3) 0.1067(15) Uani 1 1 d D . . . .
H54D H 0.205759 -0.195554 0.726348 0.160 Uiso 1 1 d R U . . .
H54E H 0.150779 -0.202110 0.638437 0.160 Uiso 1 1 d R U . . .
H54F H 0.113940 -0.104587 0.673988 0.160 Uiso 1 1 d R U . . .
N4 N 0.7188(5) 0.4138(4) 0.3873(4) 0.129(2) Uani 1 1 d D . . . .
C51 C 0.8022(5) 0.4421(3) 0.3672(3) 0.0783(13) Uani 1 1 d D . . . .
C52 C 0.9096(4) 0.4825(3) 0.3421(3) 0.0830(13) Uani 1 1 d D . . . .
H52A H 0.897140 0.530911 0.287087 0.125 Uiso 1 1 calc R U . . .
H52B H 0.980401 0.431348 0.333525 0.125 Uiso 1 1 calc R U . . .
H52C H 0.924127 0.512477 0.388799 0.125 Uiso 1 1 calc R U . . .
Zn1 Zn 0.23472(3) 0.27658(2) 0.39967(2) 0.03200(14) Uani 1 1 d . . . . .
O1 O 0.36495(17) 0.02188(13) 0.24799(12) 0.0371(4) Uani 1 1 d . . . . .
O2 O 0.60175(17) -0.06291(13) 0.28155(14) 0.0402(4) Uani 1 1 d . . . . .
H2 H 0.536087 -0.021428 0.277072 0.060 Uiso 1 1 calc R U . . .
O3 O 0.40792(16) -0.17013(12) 0.25126(13) 0.0356(4) Uani 1 1 d . . . . .
H3 H 0.459359 -0.211665 0.282390 0.053 Uiso 1 1 calc R U . . .
O4 O 0.61077(16) -0.26074(13) 0.33919(11) 0.0343(4) Uani 1 1 d . . . . .
O5 O 0.09711(16) 0.31790(13) 0.47469(13) 0.0375(4) Uani 1 1 d . . . . .
O6 O -0.09043(19) 0.40466(15) 0.56002(16) 0.0495(5) Uani 1 1 d . . . . .
O7 O 0.23571(17) 0.33998(14) 0.27711(12) 0.0373(4) Uani 1 1 d . . . . .
O8 O 0.2242(2) 0.39068(16) 0.09871(14) 0.0485(5) Uani 1 1 d . . . . .
N1 N 0.2263(2) 0.13769(15) 0.42892(14) 0.0345(5) Uani 1 1 d . . . . .
N2 N 0.39597(19) 0.29738(16) 0.42240(13) 0.0324(4) Uani 1 1 d . . . . .
C1 C 0.3092(2) 0.01852(17) 0.10408(18) 0.0320(5) Uani 1 1 d . . . . .
C2 C 0.2233(2) -0.0484(2) 0.1453(2) 0.0409(6) Uani 1 1 d . . . . .
H2A H 0.203176 -0.043170 0.207580 0.049 Uiso 1 1 calc R U . . .
H2B H 0.146428 -0.025377 0.114552 0.049 Uiso 1 1 calc R U . . .
C3 C 0.2709(2) -0.15379(18) 0.14306(17) 0.0319(5) Uani 1 1 d . . . . .
C4 C 0.2198(2) -0.1967(2) 0.09012(18) 0.0378(6) Uani 1 1 d . . . . .
H4 H 0.154985 -0.159209 0.054918 0.045 Uiso 1 1 calc R U . . .
C5 C 0.2612(3) -0.2927(2) 0.0875(2) 0.0446(6) Uani 1 1 d . . . . .
H5 H 0.225418 -0.320607 0.050485 0.053 Uiso 1 1 calc R U . . .
C6 C 0.3551(3) -0.3478(2) 0.1390(2) 0.0420(6) Uani 1 1 d . . . . .
H6 H 0.383703 -0.413576 0.136646 0.050 Uiso 1 1 calc R U . . .
C7 C 0.4083(2) -0.30896(18) 0.19422(17) 0.0332(5) Uani 1 1 d . . . . .
C8 C 0.5094(3) -0.37119(19) 0.2517(2) 0.0411(6) Uani 1 1 d . . . . .
H8A H 0.487455 -0.364512 0.313451 0.049 Uiso 1 1 calc R U . . .
H8B H 0.515876 -0.439276 0.249856 0.049 Uiso 1 1 calc R U . . .
C9 C 0.6326(2) -0.34552(18) 0.22336(17) 0.0348(5) Uani 1 1 d . . . . .
C10 C 0.7008(3) -0.3737(2) 0.15004(19) 0.0447(7) Uani 1 1 d . . . . .
H10 H 0.672128 -0.412457 0.119460 0.054 Uiso 1 1 calc R U . . .
C11 C 0.8094(3) -0.3456(2) 0.12168(19) 0.0480(7) Uani 1 1 d . . . . .
H11 H 0.855984 -0.366604 0.072526 0.058 Uiso 1 1 calc R U . . .
C12 C 0.8515(3) -0.2874(2) 0.16386(19) 0.0428(6) Uani 1 1 d . . . . .
H12 H 0.925472 -0.267378 0.142288 0.051 Uiso 1 1 calc R U . . .
C13 C 0.7869(2) -0.25758(18) 0.23769(17) 0.0329(5) Uani 1 1 d . . . . .
C14 C 0.8296(2) -0.18952(19) 0.28102(19) 0.0376(6) Uani 1 1 d . . . . .
H14A H 0.917933 -0.212825 0.289631 0.045 Uiso 1 1 calc R U . . .
H14B H 0.786454 -0.190303 0.339934 0.045 Uiso 1 1 calc R U . . .
C15 C 0.8077(2) -0.08705(19) 0.22800(17) 0.0338(5) Uani 1 1 d . . . . .
C16 C 0.9020(2) -0.0508(2) 0.1767(2) 0.0425(6) Uani 1 1 d . . . . .
H16 H 0.981198 -0.090892 0.174852 0.051 Uiso 1 1 calc R U . . .
C17 C 0.8825(3) 0.0428(2) 0.1282(2) 0.0463(7) Uani 1 1 d . . . . .
H17 H 0.948152 0.066793 0.094011 0.056 Uiso 1 1 calc R U . . .
C18 C 0.7666(3) 0.1014(2) 0.12968(19) 0.0401(6) Uani 1 1 d . . . . .
H18 H 0.753656 0.165524 0.096239 0.048 Uiso 1 1 calc R U . . .
C19 C 0.6691(2) 0.06785(18) 0.17928(17) 0.0320(5) Uani 1 1 d . . . . .
C20 C 0.5424(2) 0.13307(18) 0.17784(18) 0.0342(5) Uani 1 1 d . . . . .
H20A H 0.504781 0.127053 0.238742 0.041 Uiso 1 1 calc R U . . .
H20B H 0.549875 0.200633 0.155684 0.041 Uiso 1 1 calc R U . . .
C21 C 0.4598(2) 0.10861(17) 0.12001(17) 0.0301(5) Uani 1 1 d . . . . .
C22 C 0.4676(2) 0.14078(18) 0.02894(17) 0.0332(5) Uani 1 1 d . . . . .
H22 H 0.521380 0.182133 0.002827 0.040 Uiso 1 1 calc R U . . .
C23 C 0.3981(2) 0.11325(19) -0.02413(17) 0.0361(5) Uani 1 1 d . . . . .
H23 H 0.403127 0.136763 -0.086168 0.043 Uiso 1 1 calc R U . . .
C24 C 0.3208(2) 0.05121(19) 0.01319(19) 0.0359(5) Uani 1 1 d . . . . .
H24 H 0.275406 0.030973 -0.023855 0.043 Uiso 1 1 calc R U . . .
C25 C 0.3769(2) 0.05056(17) 0.15605(16) 0.0298(5) Uani 1 1 d . . . . .
C26 C 0.6911(2) -0.02663(18) 0.22869(17) 0.0315(5) Uani 1 1 d . . . . .
C27 C 0.6794(2) -0.28985(17) 0.26703(15) 0.0299(5) Uani 1 1 d . . . . .
C28 C 0.3643(2) -0.21147(18) 0.19616(16) 0.0306(5) Uani 1 1 d . . . . .
C29 C 0.2812(2) 0.09013(19) 0.29015(18) 0.0379(6) Uani 1 1 d . . . . .
H29A H 0.196235 0.084898 0.286176 0.045 Uiso 1 1 calc R U . . .
H29B H 0.289445 0.156261 0.261366 0.045 Uiso 1 1 calc R U . . .
C30 C 0.3121(3) 0.0675(2) 0.38567(18) 0.0406(6) Uani 1 1 d . . . . .
H30A H 0.303708 0.001447 0.414479 0.049 Uiso 1 1 calc R U . . .
H30B H 0.397105 0.072657 0.389638 0.049 Uiso 1 1 calc R U . . .
C31 C 0.1408(3) 0.10800(19) 0.48167(18) 0.0376(6) Uani 1 1 d . . . . .
H31 H 0.143944 0.040918 0.493291 0.045 Uiso 1 1 calc R U . . .
C32 C 0.0403(2) 0.16456(19) 0.52546(17) 0.0350(5) Uani 1 1 d . . . . .
C33 C -0.0462(3) 0.1136(2) 0.5753(2) 0.0500(7) Uani 1 1 d . . . . .
H33 H -0.033115 0.046257 0.579829 0.060 Uiso 1 1 calc R U . . .
C34 C -0.1473(3) 0.1593(2) 0.6166(2) 0.0545(8) Uani 1 1 d . . . . .
H34 H -0.205938 0.124663 0.647844 0.065 Uiso 1 1 calc R U . . .
C35 C -0.1645(3) 0.2576(2) 0.6129(2) 0.0450(7) Uani 1 1 d . . . . .
H35 H -0.234438 0.289292 0.642728 0.054 Uiso 1 1 calc R U . . .
C36 C -0.0819(2) 0.30915(19) 0.56675(18) 0.0359(5) Uani 1 1 d . . . . .
C37 C 0.0231(2) 0.26392(18) 0.51945(16) 0.0309(5) Uani 1 1 d . . . . .
C38 C -0.1936(4) 0.4549(3) 0.6048(3) 0.0717(11) Uani 1 1 d . . . . .
H38A H -0.268730 0.446515 0.584700 0.108 Uiso 1 1 calc R U . . .
H38B H -0.192236 0.523355 0.591980 0.108 Uiso 1 1 calc R U . . .
H38C H -0.190444 0.429151 0.668506 0.108 Uiso 1 1 calc R U . . .
C39 C 0.3337(2) 0.35982(17) 0.23026(16) 0.0319(5) Uani 1 1 d . . . . .
C40 C 0.3305(3) 0.38627(19) 0.13689(18) 0.0374(6) Uani 1 1 d . . . . .
C41 C 0.4321(3) 0.40232(19) 0.08306(17) 0.0411(6) Uani 1 1 d . . . . .
H41 H 0.427226 0.417124 0.020854 0.049 Uiso 1 1 calc R U . . .
C42 C 0.5420(3) 0.39719(19) 0.11851(18) 0.0394(6) Uani 1 1 d . . . . .
H42 H 0.611979 0.407881 0.080969 0.047 Uiso 1 1 calc R U . . .
C43 C 0.5475(2) 0.37649(18) 0.20822(18) 0.0353(5) Uani 1 1 d . . . . .
H43 H 0.621286 0.375480 0.232616 0.042 Uiso 1 1 calc R U . . .
C44 C 0.4459(2) 0.35655(17) 0.26561(16) 0.0310(5) Uani 1 1 d . . . . .
C45 C 0.4682(2) 0.32942(18) 0.35837(16) 0.0324(5) Uani 1 1 d . . . . .
H45 H 0.544382 0.335891 0.373844 0.039 Uiso 1 1 calc R U . . .
C46 C 0.1299(4) 0.4721(3) 0.1096(3) 0.0688(11) Uani 1 1 d . . . . .
H46A H 0.115245 0.473533 0.172356 0.103 Uiso 1 1 calc R U . . .
H46B H 0.054812 0.467533 0.086489 0.103 Uiso 1 1 calc R U . . .
H46C H 0.155099 0.531043 0.077322 0.103 Uiso 1 1 calc R U . . .
C47 C 0.4411(2) 0.2651(2) 0.51109(17) 0.0381(6) Uani 1 1 d . . . . .
H47A H 0.524414 0.276508 0.509436 0.046 Uiso 1 1 calc R U . . .
H47B H 0.445473 0.195211 0.531305 0.046 Uiso 1 1 calc R U . . .
C48 C 0.3585(2) 0.31776(19) 0.57522(16) 0.0344(5) Uani 1 1 d . . . . .
H48A H 0.373311 0.383150 0.568273 0.041 Uiso 1 1 calc R U . . .
H48B H 0.271652 0.322954 0.565900 0.041 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
N3 C49 1.075(6) . ?
C49 C50 1.442(6) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
N5 C53 0.869(9) . ?
C53 C54 1.556(9) . ?
C54 H54D 0.9800 . ?
C54 H54E 0.9800 . ?
C54 H54F 0.9800 . ?
N4 C51 1.101(6) . ?
C51 C52 1.447(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
Zn1 O5 1.9057(18) . ?
Zn1 O7 1.9241(18) . ?
Zn1 N2 1.997(2) . ?
Zn1 N1 2.002(2) . ?
O1 C25 1.400(3) . ?
O1 C29 1.432(3) . ?
O2 C26 1.357(3) . ?
O2 H2 0.8400 . ?
O3 C28 1.351(3) . ?
O3 H3 0.8400 . ?
O4 C27 1.387(3) . ?
O4 C48 1.434(3) 2_656 ?
O5 C37 1.316(3) . ?
O6 C36 1.360(3) . ?
O6 C38 1.429(4) . ?
O7 C39 1.308(3) . ?
O8 C40 1.381(3) . ?
O8 C46 1.430(5) . ?
N1 C31 1.284(3) . ?
N1 C30 1.470(3) . ?
N2 C45 1.289(3) . ?
N2 C47 1.464(3) . ?
C1 C24 1.390(4) . ?
C1 C25 1.395(4) . ?
C1 C2 1.525(3) . ?
C2 C3 1.519(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.388(4) . ?
C3 C28 1.404(4) . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(4) . ?
C6 H6 0.9500 . ?
C7 C28 1.405(4) . ?
C7 C8 1.519(4) . ?
C8 C9 1.516(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C27 1.396(4) . ?
C9 C10 1.395(4) . ?
C10 C11 1.377(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(4) . ?
C12 H12 0.9500 . ?
C13 C27 1.396(4) . ?
C13 C14 1.515(4) . ?
C14 C15 1.516(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.390(4) . ?
C15 C26 1.405(4) . ?
C16 C17 1.385(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C26 1.400(4) . ?
C19 C20 1.523(3) . ?
C20 C21 1.520(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.390(4) . ?
C21 C25 1.395(3) . ?
C22 C23 1.384(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C29 C30 1.514(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.446(4) . ?
C31 H31 0.9500 . ?
C32 C37 1.405(4) . ?
C32 C33 1.420(4) . ?
C33 C34 1.359(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.433(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.422(4) . ?
C39 C44 1.425(4) . ?
C40 C41 1.376(4) . ?
C41 C42 1.395(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.369(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.416(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.445(3) . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.510(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 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
N3 C49 C50 177.9(8) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N5 C53 C54 173.2(11) . . ?
C53 C54 H54D 106.1 . . ?
C53 C54 H54E 112.2 . . ?
H54D C54 H54E 109.5 . . ?
C53 C54 H54F 110.0 . . ?
H54D C54 H54F 109.5 . . ?
H54E C54 H54F 109.5 . . ?
N4 C51 C52 177.8(7) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O5 Zn1 O7 117.82(8) . . ?
O5 Zn1 N2 117.71(8) . . ?
O7 Zn1 N2 96.48(8) . . ?
O5 Zn1 N1 96.11(8) . . ?
O7 Zn1 N1 117.33(8) . . ?
N2 Zn1 N1 112.77(9) . . ?
C25 O1 C29 114.12(19) . . ?
C26 O2 H2 109.5 . . ?
C28 O3 H3 109.5 . . ?
C27 O4 C48 117.15(18) . 2_656 ?
C37 O5 Zn1 125.50(17) . . ?
C36 O6 C38 117.2(3) . . ?
C39 O7 Zn1 123.69(16) . . ?
C40 O8 C46 113.6(2) . . ?
C31 N1 C30 117.6(2) . . ?
C31 N1 Zn1 121.09(18) . . ?
C30 N1 Zn1 121.12(17) . . ?
C45 N2 C47 118.3(2) . . ?
C45 N2 Zn1 120.97(17) . . ?
C47 N2 Zn1 120.26(17) . . ?
C24 C1 C25 117.7(2) . . ?
C24 C1 C2 120.9(2) . . ?
C25 C1 C2 121.4(2) . . ?
C3 C2 C1 116.0(2) . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C4 C3 C28 118.0(2) . . ?
C4 C3 C2 120.5(2) . . ?
C28 C3 C2 121.4(2) . . ?
C5 C4 C3 121.5(2) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C7 121.4(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C6 C7 C28 118.1(2) . . ?
C6 C7 C8 120.5(2) . . ?
C28 C7 C8 121.4(2) . . ?
C9 C8 C7 113.2(2) . . ?
C9 C8 H8A 108.9 . . ?
C7 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
C7 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C27 C9 C10 117.7(3) . . ?
C27 C9 C8 121.5(2) . . ?
C10 C9 C8 120.7(3) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 121.0(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C27 117.1(2) . . ?
C12 C13 C14 120.9(2) . . ?
C27 C13 C14 121.9(2) . . ?
C13 C14 C15 113.3(2) . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C16 C15 C26 118.3(2) . . ?
C16 C15 C14 120.9(2) . . ?
C26 C15 C14 120.8(2) . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C26 118.2(2) . . ?
C18 C19 C20 119.9(2) . . ?
C26 C19 C20 121.8(2) . . ?
C21 C20 C19 112.2(2) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C22 C21 C25 117.9(2) . . ?
C22 C21 C20 120.8(2) . . ?
C25 C21 C20 121.3(2) . . ?
C23 C22 C21 120.8(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.1(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C1 C24 C23 120.7(2) . . ?
C1 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C1 C25 C21 122.5(2) . . ?
C1 C25 O1 119.6(2) . . ?
C21 C25 O1 117.8(2) . . ?
O2 C26 C19 121.5(2) . . ?
O2 C26 C15 117.0(2) . . ?
C19 C26 C15 121.5(2) . . ?
O4 C27 C9 117.7(2) . . ?
O4 C27 C13 119.3(2) . . ?
C9 C27 C13 122.8(2) . . ?
O3 C28 C7 121.2(2) . . ?
O3 C28 C3 117.3(2) . . ?
C7 C28 C3 121.5(2) . . ?
O1 C29 C30 107.1(2) . . ?
O1 C29 H29A 110.3 . . ?
C30 C29 H29A 110.3 . . ?
O1 C29 H29B 110.3 . . ?
C30 C29 H29B 110.3 . . ?
H29A C29 H29B 108.5 . . ?
N1 C30 C29 107.1(2) . . ?
N1 C30 H30A 110.3 . . ?
C29 C30 H30A 110.3 . . ?
N1 C30 H30B 110.3 . . ?
C29 C30 H30B 110.3 . . ?
H30A C30 H30B 108.5 . . ?
N1 C31 C32 127.7(2) . . ?
N1 C31 H31 116.2 . . ?
C32 C31 H31 116.2 . . ?
C37 C32 C33 119.9(3) . . ?
C37 C32 C31 124.5(2) . . ?
C33 C32 C31 115.6(2) . . ?
C34 C33 C32 121.3(3) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 119.5(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
O6 C36 C35 125.1(3) . . ?
O6 C36 C37 114.0(2) . . ?
C35 C36 C37 120.9(3) . . ?
O5 C37 C32 124.8(2) . . ?
O5 C37 C36 117.8(2) . . ?
C32 C37 C36 117.3(2) . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O7 C39 C40 118.7(2) . . ?
O7 C39 C44 124.9(2) . . ?
C40 C39 C44 116.4(2) . . ?
C41 C40 O8 118.8(2) . . ?
C41 C40 C39 122.0(3) . . ?
O8 C40 C39 119.1(2) . . ?
C40 C41 C42 120.9(2) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C43 C42 C41 118.9(3) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C42 C43 C44 121.6(3) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C39 120.0(2) . . ?
C43 C44 C45 115.2(2) . . ?
C39 C44 C45 124.7(2) . . ?
N2 C45 C44 127.1(2) . . ?
N2 C45 H45 116.5 . . ?
C44 C45 H45 116.5 . . ?
O8 C46 H46A 109.5 . . ?
O8 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O8 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N2 C47 C48 111.0(2) . . ?
N2 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
N2 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
O4 C48 C47 104.9(2) 2_656 . ?
O4 C48 H48A 110.8 2_656 . ?
C47 C48 H48A 110.8 . . ?
O4 C48 H48B 110.8 2_656 . ?
C47 C48 H48B 110.8 . . ?
H48A C48 H48B 108.8 . . ?

_refine_diff_density_max         1.967
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.081



