# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_C1ZnOac_150K_24oct23_archive
_database_code_depnum_ccdc_archive 'CCDC 2373254'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;University of Rennes 
France
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2024-10-17 downloaded from the CCDC.
;

_audit_creation_date             2024-07-11T10:45:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C58 H84 N6 O14 Zn3'
_chemical_formula_sum            'C58 H84 N6 O14 Zn3'
_chemical_formula_weight         1285.48

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8122(12)
_cell_length_b                   10.5321(13)
_cell_length_c                   14.9799(17)
_cell_angle_alpha                87.605(4)
_cell_angle_beta                 87.231(4)
_cell_angle_gamma                86.746(4)
_cell_volume                     1542.6(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6648
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.02
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_T_max  0.941

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.6892  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
# Ratio of Min/Max transmission:               0.9244                          #
#------------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_orient_matrix_ub_11      0.04196
_diffrn_orient_matrix_ub_12      -0.080705
_diffrn_orient_matrix_ub_13      -0.024635
_diffrn_orient_matrix_ub_21      -0.092673
_diffrn_orient_matrix_ub_22      -0.034612
_diffrn_orient_matrix_ub_23      -0.001274
_diffrn_orient_matrix_ub_31      -0.009664
_diffrn_orient_matrix_ub_32      0.036698
_diffrn_orient_matrix_ub_33      -0.06217
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_number            23386
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.938
_diffrn_reflns_theta_max         27.513
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_Friedel_coverage         0
_reflns_number_total             7060
_reflns_number_gt                5577
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+0.3495P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7060
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0756
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.4
_refine_diff_density_min         -0.42
_refine_diff_density_rms         0.069

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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
C1 C -0.3680(2) 0.9550(2) 0.84457(14) 0.0219(4) Uani 1 1 d . . . . .
C2 C -0.4663(2) 1.0492(2) 0.82335(16) 0.0304(5) Uani 1 1 d . . . . .
H2 H -0.444857 1.117517 0.782604 0.036 Uiso 1 1 calc R U . . .
C3 C -0.5952(2) 1.0425(2) 0.86196(16) 0.0332(6) Uani 1 1 d . . . . .
H3 H -0.664184 1.106595 0.848874 0.04 Uiso 1 1 calc R U . . .
C4 C -0.6233(2) 0.9416(2) 0.92006(16) 0.0288(5) Uani 1 1 d . . . . .
H4 H -0.712589 0.933522 0.946326 0.035 Uiso 1 1 calc R U . . .
C5 C -0.5186(2) 0.8517(2) 0.93958(15) 0.0242(5) Uani 1 1 d . . . . .
H5 H -0.537274 0.783167 0.980779 0.029 Uiso 1 1 calc R U . . .
C6 C -0.0224(2) 0.8847(2) 0.77771(14) 0.0213(4) Uani 1 1 d . . . . .
C7 C 0.0123(3) 0.9890(2) 0.72246(16) 0.0332(6) Uani 1 1 d . . . . .
H7 H -0.052699 1.057984 0.712998 0.04 Uiso 1 1 calc R U . . .
C8 C 0.1397(3) 0.9915(2) 0.68208(17) 0.0359(6) Uani 1 1 d . . . . .
H8 H 0.163442 1.062835 0.644862 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2355(2) 0.8901(2) 0.69495(14) 0.0254(5) Uani 1 1 d . . . . .
C10 C 0.2016(2) 0.7856(2) 0.74893(14) 0.0247(5) Uani 1 1 d . . . . .
H10 H 0.266223 0.715966 0.757316 0.03 Uiso 1 1 calc R U . . .
C11 C 0.0728(2) 0.7834(2) 0.79050(14) 0.0230(4) Uani 1 1 d . . . . .
H11 H 0.049142 0.712246 0.828012 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4654(2) 0.8080(2) 0.66259(15) 0.0272(5) Uani 1 1 d . . . . .
H12A H 0.438017 0.726171 0.640766 0.033 Uiso 1 1 calc R U . . .
H12B H 0.486351 0.79583 0.726462 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5881(2) 0.8537(2) 0.60826(15) 0.0289(5) Uani 1 1 d . . . . .
H13A H 0.614037 0.934925 0.631936 0.035 Uiso 1 1 calc R U . . .
H13B H 0.562471 0.870966 0.54562 0.035 Uiso 1 1 calc R U . . .
C14 C 0.7110(2) 0.7596(2) 0.60916(15) 0.0268(5) Uani 1 1 d . . . . .
H14A H 0.685231 0.677324 0.587238 0.032 Uiso 1 1 calc R U . . .
H14B H 0.740051 0.744958 0.671299 0.032 Uiso 1 1 calc R U . . .
C15 C 0.8291(2) 0.8085(2) 0.55078(16) 0.0315(5) Uani 1 1 d . . . . .
H15A H 0.798802 0.822311 0.488883 0.038 Uiso 1 1 calc R U . . .
H15B H 0.851754 0.892066 0.572202 0.038 Uiso 1 1 calc R U . . .
C16 C 0.9574(2) 0.7220(2) 0.54879(15) 0.0286(5) Uani 1 1 d . . . . .
H16A H 0.935619 0.638198 0.527333 0.034 Uiso 1 1 calc R U . . .
H16B H 0.989108 0.708674 0.610388 0.034 Uiso 1 1 calc R U . . .
C17 C 1.0724(2) 0.7750(2) 0.48885(16) 0.0304(5) Uani 1 1 d . . . . .
H17A H 1.041254 0.786374 0.427002 0.037 Uiso 1 1 calc R U . . .
H17B H 1.09228 0.859885 0.509381 0.037 Uiso 1 1 calc R U . . .
C18 C 1.2028(2) 0.6908(2) 0.48802(15) 0.0271(5) Uani 1 1 d . . . . .
H18A H 1.183007 0.606557 0.466435 0.033 Uiso 1 1 calc R U . . .
H18B H 1.232516 0.677963 0.550136 0.033 Uiso 1 1 calc R U . . .
C19 C 1.3198(2) 0.7432(2) 0.43014(16) 0.0276(5) Uani 1 1 d . . . . .
H19A H 1.345614 0.823796 0.454714 0.033 Uiso 1 1 calc R U . . .
H19B H 1.288401 0.76258 0.369005 0.033 Uiso 1 1 calc R U . . .
C20 C 1.4451(2) 0.6513(2) 0.42491(15) 0.0275(5) Uani 1 1 d . . . . .
H20A H 1.481281 0.638979 0.485411 0.033 Uiso 1 1 calc R U . . .
H20B H 1.41643 0.567843 0.406881 0.033 Uiso 1 1 calc R U . . .
C21 C 1.5598(2) 0.6931(2) 0.36047(16) 0.0301(5) Uani 1 1 d . . . . .
H21A H 1.524606 0.704924 0.29969 0.036 Uiso 1 1 calc R U . . .
H21B H 1.589456 0.776316 0.378313 0.036 Uiso 1 1 calc R U . . .
C22 C 1.6823(3) 0.5988(3) 0.35764(18) 0.0389(6) Uani 1 1 d . . . . .
H22A H 1.719016 0.589232 0.418088 0.047 Uiso 1 1 calc R U . . .
H22B H 1.651705 0.514911 0.341984 0.047 Uiso 1 1 calc R U . . .
C23 C 1.7960(3) 0.6366(3) 0.2915(2) 0.0607(9) Uani 1 1 d . . . . .
H23A H 1.758634 0.655313 0.23258 0.091 Uiso 1 1 calc R U . . .
H23B H 1.865863 0.566579 0.287343 0.091 Uiso 1 1 calc R U . . .
H23C H 1.837032 0.712426 0.311768 0.091 Uiso 1 1 calc R U . . .
C24 C -0.3108(2) 0.5346(2) 1.06465(13) 0.0202(4) Uani 1 1 d . . . . .
C25 C -0.4217(2) 0.4776(2) 1.12469(16) 0.0312(5) Uani 1 1 d . . . . .
H25A H -0.399919 0.386358 1.134831 0.047 Uiso 1 1 calc R U . . .
H25B H -0.509429 0.490169 1.096068 0.047 Uiso 1 1 calc R U . . .
H25C H -0.427609 0.519461 1.182078 0.047 Uiso 1 1 calc R U . . .
C26 C -0.0365(2) 0.79804(19) 1.02656(14) 0.0206(4) Uani 1 1 d . . . . .
C27 C 0.0902(3) 0.8136(2) 1.07521(17) 0.0340(6) Uani 1 1 d . . . . .
H27A H 0.118503 0.901048 1.06559 0.051 Uiso 1 1 calc R U . . .
H27B H 0.16308 0.754182 1.052719 0.051 Uiso 1 1 calc R U . . .
H27C H 0.072196 0.795795 1.139305 0.051 Uiso 1 1 calc R U . . .
C28 C -0.1566(2) 0.5095(2) 0.82424(14) 0.0215(4) Uani 1 1 d . . . . .
C29 C -0.1839(3) 0.4314(3) 0.74530(17) 0.0401(6) Uani 1 1 d . . . . .
H29A H -0.11302 0.362461 0.739498 0.06 Uiso 1 1 calc R U . . .
H29B H -0.182657 0.48591 0.690634 0.06 Uiso 1 1 calc R U . . .
H29C H -0.273525 0.39527 0.754561 0.06 Uiso 1 1 calc R U . . .
N1 N -0.39264(17) 0.85842(16) 0.90241(11) 0.0197(4) Uani 1 1 d . . . . .
N2 N -0.23737(19) 0.96494(17) 0.80073(12) 0.0233(4) Uani 1 1 d . . . . .
N3 N -0.15233(18) 0.87571(16) 0.82170(11) 0.0201(4) Uani 1 1 d . . . . .
O1 O -0.34049(16) 0.64453(14) 1.03157(10) 0.0273(3) Uani 1 1 d . . . . .
O2 O -0.20112(15) 0.47100(14) 1.05206(10) 0.0242(3) Uani 1 1 d . . . . .
O3 O -0.13115(17) 0.88026(14) 1.02610(11) 0.0317(4) Uani 1 1 d . . . . .
O4 O -0.04570(14) 0.69573(13) 0.98272(9) 0.0188(3) Uani 1 1 d . . . . .
O5 O -0.23993(15) 0.60384(14) 0.83645(10) 0.0257(3) Uani 1 1 d . . . . .
O6 O -0.05732(15) 0.47685(14) 0.86972(9) 0.0227(3) Uani 1 1 d . . . . .
O7 O 0.35849(16) 0.90493(16) 0.65136(11) 0.0325(4) Uani 1 1 d . . . . .
Zn1 Zn -0.23180(2) 0.72825(2) 0.93136(2) 0.01965(7) Uani 1 1 d . . . . .
Zn2 Zn 0 0.5 1 0.01627(8) Uani 1 2 d S . P . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N1 1.333(3) . ?
C1 C2 1.383(3) . ?
C1 N2 1.419(3) . ?
C2 C3 1.369(3) . ?
C2 H2 0.95 . ?
C3 C4 1.377(4) . ?
C3 H3 0.95 . ?
C4 C5 1.390(3) . ?
C4 H4 0.95 . ?
C5 N1 1.335(3) . ?
C5 H5 0.95 . ?
C6 C11 1.391(3) . ?
C6 C7 1.395(3) . ?
C6 N3 1.413(3) . ?
C7 C8 1.364(3) . ?
C7 H7 0.95 . ?
C8 C9 1.395(3) . ?
C8 H8 0.95 . ?
C9 O7 1.358(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.383(3) . ?
C10 H10 0.95 . ?
C11 H11 0.95 . ?
C12 O7 1.432(3) . ?
C12 C13 1.511(3) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.517(3) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.518(3) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 C16 1.511(3) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 C17 1.524(3) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
C17 C18 1.515(3) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.519(3) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.522(3) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C21 1.519(3) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.514(3) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.515(4) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 O2 1.245(2) . ?
C24 O1 1.265(3) . ?
C24 C25 1.513(3) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 O3 1.233(2) . ?
C26 O4 1.295(2) . ?
C26 C27 1.491(3) . ?
C26 Zn1 2.600(2) . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 O6 1.240(3) . ?
C28 O5 1.263(2) . ?
C28 C29 1.511(3) . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
N1 Zn1 2.0807(17) . ?
N2 N3 1.261(2) . ?
N3 Zn1 2.3492(18) . ?
O1 Zn1 2.0025(16) . ?
O2 Zn2 2.1203(15) . ?
O3 Zn1 2.4612(16) . ?
O4 Zn1 2.0215(14) . ?
O4 Zn2 2.0927(13) . ?
O5 Zn1 1.9806(14) . ?
O6 Zn2 2.0847(14) . ?

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
N1 C1 C2 122.7(2) . . ?
N1 C1 N2 120.78(18) . . ?
C2 C1 N2 116.5(2) . . ?
C3 C2 C1 118.9(2) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.1(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 118.8(2) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 122.2(2) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C11 C6 C7 119.8(2) . . ?
C11 C6 N3 117.38(19) . . ?
C7 C6 N3 122.83(19) . . ?
C8 C7 C6 119.8(2) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.6(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
O7 C9 C10 125.3(2) . . ?
O7 C9 C8 114.6(2) . . ?
C10 C9 C8 120.1(2) . . ?
C11 C10 C9 119.4(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C6 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
O7 C12 C13 106.10(18) . . ?
O7 C12 H12A 110.5 . . ?
C13 C12 H12A 110.5 . . ?
O7 C12 H12B 110.5 . . ?
C13 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C12 C13 C14 113.6(2) . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C15 111.2(2) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108 . . ?
C16 C15 C14 115.1(2) . . ?
C16 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 C17 113.0(2) . . ?
C15 C16 H16A 109 . . ?
C17 C16 H16A 109 . . ?
C15 C16 H16B 109 . . ?
C17 C16 H16B 109 . . ?
H16A C16 H16B 107.8 . . ?
C18 C17 C16 113.5(2) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 C19 114.4(2) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 C20 112.87(19) . . ?
C18 C19 H19A 109 . . ?
C20 C19 H19A 109 . . ?
C18 C19 H19B 109 . . ?
C20 C19 H19B 109 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 115.04(19) . . ?
C21 C20 H20A 108.5 . . ?
C19 C20 H20A 108.5 . . ?
C21 C20 H20B 108.5 . . ?
C19 C20 H20B 108.5 . . ?
H20A C20 H20B 107.5 . . ?
C22 C21 C20 113.1(2) . . ?
C22 C21 H21A 109 . . ?
C20 C21 H21A 109 . . ?
C22 C21 H21B 109 . . ?
C20 C21 H21B 109 . . ?
H21A C21 H21B 107.8 . . ?
C23 C22 C21 114.0(2) . . ?
C23 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
C23 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C24 O1 126.3(2) . . ?
O2 C24 C25 118.48(19) . . ?
O1 C24 C25 115.23(19) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 O4 119.50(19) . . ?
O3 C26 C27 121.90(19) . . ?
O4 C26 C27 118.60(19) . . ?
O3 C26 Zn1 69.73(12) . . ?
O4 C26 Zn1 49.77(10) . . ?
C27 C26 Zn1 168.35(15) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O6 C28 O5 126.65(19) . . ?
O6 C28 C29 118.48(19) . . ?
O5 C28 C29 114.87(19) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C5 N1 C1 118.20(18) . . ?
C5 N1 Zn1 123.64(15) . . ?
C1 N1 Zn1 118.15(14) . . ?
N3 N2 C1 113.78(18) . . ?
N2 N3 C6 114.00(18) . . ?
N2 N3 Zn1 115.23(14) . . ?
C6 N3 Zn1 130.70(13) . . ?
C24 O1 Zn1 123.95(14) . . ?
C24 O2 Zn2 138.26(14) . . ?
C26 O3 Zn1 82.23(12) . . ?
C26 O4 Zn1 100.96(12) . . ?
C26 O4 Zn2 138.32(13) . . ?
Zn1 O4 Zn2 110.35(6) . . ?
C28 O5 Zn1 125.51(14) . . ?
C28 O6 Zn2 136.81(14) . . ?
C9 O7 C12 118.95(18) . . ?
O5 Zn1 O1 101.24(7) . . ?
O5 Zn1 O4 105.58(6) . . ?
O1 Zn1 O4 97.35(6) . . ?
O5 Zn1 N1 102.48(6) . . ?
O1 Zn1 N1 92.35(7) . . ?
O4 Zn1 N1 147.79(6) . . ?
O5 Zn1 N3 88.48(6) . . ?
O1 Zn1 N3 163.09(6) . . ?
O4 Zn1 N3 93.24(6) . . ?
N1 Zn1 N3 71.89(7) . . ?
O5 Zn1 O3 158.04(6) . . ?
O1 Zn1 O3 95.05(6) . . ?
O4 Zn1 O3 57.31(5) . . ?
N1 Zn1 O3 91.37(6) . . ?
N3 Zn1 O3 79.63(6) . . ?
O5 Zn1 C26 133.56(6) . . ?
O1 Zn1 C26 96.98(7) . . ?
O4 Zn1 C26 29.27(6) . . ?
N1 Zn1 C26 119.12(6) . . ?
N3 Zn1 C26 85.88(6) . . ?
O3 Zn1 C26 28.04(6) . . ?
O6 Zn2 O6 180 2_567 . ?
O6 Zn2 O4 91.04(5) 2_567 . ?
O6 Zn2 O4 88.96(5) . . ?
O6 Zn2 O4 88.97(5) 2_567 2_567 ?
O6 Zn2 O4 91.04(5) . 2_567 ?
O4 Zn2 O4 180.00(7) . 2_567 ?
O6 Zn2 O2 91.54(6) 2_567 2_567 ?
O6 Zn2 O2 88.46(6) . 2_567 ?
O4 Zn2 O2 88.82(6) . 2_567 ?
O4 Zn2 O2 91.18(5) 2_567 2_567 ?
O6 Zn2 O2 88.46(6) 2_567 . ?
O6 Zn2 O2 91.54(6) . . ?
O4 Zn2 O2 91.18(6) . . ?
O4 Zn2 O2 88.82(6) 2_567 . ?
O2 Zn2 O2 180.00(8) 2_567 . ?

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
N1 C1 C2 C3 -1.1(3) . . . . ?
N2 C1 C2 C3 178.3(2) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
C3 C4 C5 N1 -1.5(3) . . . . ?
C11 C6 C7 C8 -0.7(4) . . . . ?
N3 C6 C7 C8 179.9(2) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C7 C8 C9 O7 -179.7(2) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
O7 C9 C10 C11 179.1(2) . . . . ?
C8 C9 C10 C11 -0.7(3) . . . . ?
C9 C10 C11 C6 0.5(3) . . . . ?
C7 C6 C11 C10 0.1(3) . . . . ?
N3 C6 C11 C10 179.56(19) . . . . ?
O7 C12 C13 C14 -177.64(18) . . . . ?
C12 C13 C14 C15 177.86(19) . . . . ?
C13 C14 C15 C16 178.93(19) . . . . ?
C14 C15 C16 C17 179.7(2) . . . . ?
C15 C16 C17 C18 178.6(2) . . . . ?
C16 C17 C18 C19 -178.82(19) . . . . ?
C17 C18 C19 C20 -175.30(19) . . . . ?
C18 C19 C20 C21 174.08(19) . . . . ?
C19 C20 C21 C22 179.9(2) . . . . ?
C20 C21 C22 C23 178.1(2) . . . . ?
C4 C5 N1 C1 -0.1(3) . . . . ?
C4 C5 N1 Zn1 178.77(15) . . . . ?
C2 C1 N1 C5 1.5(3) . . . . ?
N2 C1 N1 C5 -177.94(18) . . . . ?
C2 C1 N1 Zn1 -177.50(17) . . . . ?
N2 C1 N1 Zn1 3.1(3) . . . . ?
N1 C1 N2 N3 0.3(3) . . . . ?
C2 C1 N2 N3 -179.12(19) . . . . ?
C1 N2 N3 C6 179.55(17) . . . . ?
C1 N2 N3 Zn1 -3.1(2) . . . . ?
C11 C6 N3 N2 -173.77(18) . . . . ?
C7 C6 N3 N2 5.6(3) . . . . ?
C11 C6 N3 Zn1 9.4(3) . . . . ?
C7 C6 N3 Zn1 -171.19(17) . . . . ?
O2 C24 O1 Zn1 12.9(3) . . . . ?
C25 C24 O1 Zn1 -166.89(14) . . . . ?
O1 C24 O2 Zn2 14.4(3) . . . . ?
C25 C24 O2 Zn2 -165.86(15) . . . . ?
O4 C26 O3 Zn1 0.22(18) . . . . ?
C27 C26 O3 Zn1 179.3(2) . . . . ?
O3 C26 O4 Zn1 -0.3(2) . . . . ?
C27 C26 O4 Zn1 -179.34(17) . . . . ?
O3 C26 O4 Zn2 -138.87(18) . . . . ?
C27 C26 O4 Zn2 42.1(3) . . . . ?
Zn1 C26 O4 Zn2 -138.6(2) . . . . ?
O6 C28 O5 Zn1 1.3(3) . . . . ?
C29 C28 O5 Zn1 -178.38(16) . . . . ?
O5 C28 O6 Zn2 24.4(4) . . . . ?
C29 C28 O6 Zn2 -155.90(18) . . . . ?
C10 C9 O7 C12 -1.9(3) . . . . ?
C8 C9 O7 C12 178.0(2) . . . . ?
C13 C12 O7 C9 -178.53(19) . . . . ?



# END of CIF
####################################################################### 
# 
# 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_D1_295K_04sept23_archive
_database_code_depnum_ccdc_archive 'CCDC 2373255'
loop_
_audit_author_name
_audit_author_address
'Olivier Jeannin'
;University of Rennes 
France
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2024-10-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_D1_295K_04sept23_archive 
;
PROBLEM: Hirshfeld Test Diff for    O4       --N5       .        8.3 s.u.
RESPONSE: Due to an agitated / disordered nitrato group in a room temperature structure. Attempt to split it was unsuccessful, the second orientation may represent less than 5% (from refinement of the occupation factor of the main orientation off the nitrato)
;
_vrf_PLAT242_D1_295K_04sept23_archive 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N5 Check
RESPONSE: Due to an agitated / disordered nitrato group in a room temperature structure. Attempt to split it was unsuccessful, the second orientation may represent less than 5% (from refinement of the occupation factor of the main orientation off the nitrato)
;
# Added during the CSD deposition process: Wednesday 24 July 2024 11:54 AM
# end Validation Reply Form


_audit_creation_date             2023-09-05T11:13:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C44 H64 N10 O8 Zn'
_chemical_formula_sum            'C44 H64 N10 O8 Zn'
_chemical_formula_weight         926.44

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_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                   15.459(2)
_cell_length_b                   10.6509(13)
_cell_length_c                   30.001(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.017(6)
_cell_angle_gamma                90
_cell_volume                     4812.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.18
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_T_max  0.945

#-------------------------------- Remark --------------------------------------#
# SADABS output:                                                               #
# Estimated minimum and maximum transmission:  0.6396  0.7456                  #
# The ratio of these values is more reliable than their absolute values!       #
# Ratio of Min/Max transmission:               0.8578                          #
#------------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_detector                 CMOS-PHOTON70
_diffrn_detector_area_resol_mean 7.39
_diffrn_orient_matrix_ub_11      0.051148
_diffrn_orient_matrix_ub_12      0.047978
_diffrn_orient_matrix_ub_13      0.018648
_diffrn_orient_matrix_ub_21      -0.029985
_diffrn_orient_matrix_ub_22      0.001415
_diffrn_orient_matrix_ub_23      0.026255
_diffrn_orient_matrix_ub_31      0.029885
_diffrn_orient_matrix_ub_32      -0.080692
_diffrn_orient_matrix_ub_33      0.011548
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_number            30275
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.342
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_Friedel_coverage         0
_reflns_number_total             5492
_reflns_number_gt                4483
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0856P)²+5.3972P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5492
_refine_ls_number_parameters     285
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.062
_refine_ls_wR_factor_ref         0.1788
_refine_ls_wR_factor_gt          0.1695
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.7
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.058

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 1.14408(19) 0.5543(3) 0.72562(10) 0.0518(6) Uani 1 1 d . . . . .
C2 C 1.1972(2) 0.3729(3) 0.76195(12) 0.0584(7) Uani 1 1 d . . . . .
H2 H 1.188367 0.29661 0.775311 0.07 Uiso 1 1 calc R U . . .
C3 C 1.2815(2) 0.4080(3) 0.76015(14) 0.0707(9) Uani 1 1 d . . . . .
H3 H 1.329974 0.356239 0.771392 0.085 Uiso 1 1 calc R U . . .
C4 C 1.2916(2) 0.5217(3) 0.74122(15) 0.0778(10) Uani 1 1 d . . . . .
H4 H 1.348542 0.548561 0.740633 0.093 Uiso 1 1 calc R U . . .
C5 C 0.92608(19) 0.6624(3) 0.67895(9) 0.0510(6) Uani 1 1 d . . . . .
C6 C 0.9305(2) 0.7924(3) 0.67548(11) 0.0582(7) Uani 1 1 d . . . . .
H6 H 0.983962 0.833963 0.686318 0.07 Uiso 1 1 calc R U . . .
C7 C 0.8554(2) 0.8591(3) 0.65596(12) 0.0644(8) Uani 1 1 d . . . . .
H7 H 0.858133 0.946017 0.653857 0.077 Uiso 1 1 calc R U . . .
C8 C 0.7752(2) 0.7975(3) 0.63931(10) 0.0584(7) Uani 1 1 d . . . . .
C9 C 0.7713(2) 0.6676(3) 0.64170(11) 0.0626(8) Uani 1 1 d . . . . .
H9 H 0.718342 0.625731 0.629915 0.075 Uiso 1 1 calc R U . . .
C10 C 0.8465(2) 0.6012(3) 0.66162(11) 0.0617(7) Uani 1 1 d . . . . .
H10 H 0.843829 0.514172 0.663475 0.074 Uiso 1 1 calc R U . . .
C11 C 0.6217(2) 0.8172(4) 0.60073(13) 0.0734(9) Uani 1 1 d . . . . .
H11A H 0.601654 0.762617 0.62223 0.088 Uiso 1 1 calc R U . . .
H11B H 0.627213 0.767875 0.574324 0.088 Uiso 1 1 calc R U . . .
C12 C 0.5572(2) 0.9227(4) 0.58643(14) 0.0761(10) Uani 1 1 d . . . . .
H12A H 0.581344 0.980926 0.56754 0.091 Uiso 1 1 calc R U . . .
H12B H 0.549764 0.967633 0.613447 0.091 Uiso 1 1 calc R U . . .
C13 C 0.4669(2) 0.8771(4) 0.55991(14) 0.0775(10) Uani 1 1 d . . . . .
H13A H 0.474552 0.830204 0.533367 0.093 Uiso 1 1 calc R U . . .
H13B H 0.442066 0.82064 0.57912 0.093 Uiso 1 1 calc R U . . .
C14 C 0.4024(2) 0.9832(4) 0.54436(13) 0.0788(10) Uani 1 1 d . . . . .
H14A H 0.429109 1.042064 0.526748 0.095 Uiso 1 1 calc R U . . .
H14B H 0.392689 1.027156 0.571113 0.095 Uiso 1 1 calc R U . . .
C15 C 0.3135(2) 0.9419(4) 0.51563(14) 0.0801(10) Uani 1 1 d . . . . .
H15A H 0.287395 0.88121 0.532848 0.096 Uiso 1 1 calc R U . . .
H15B H 0.322863 0.900315 0.488347 0.096 Uiso 1 1 calc R U . . .
C16 C 0.2485(2) 1.0494(4) 0.50146(14) 0.0801(10) Uani 1 1 d . . . . .
H16A H 0.239618 1.091408 0.528775 0.096 Uiso 1 1 calc R U . . .
H16B H 0.274491 1.109735 0.484085 0.096 Uiso 1 1 calc R U . . .
C17 C 0.1586(2) 1.0092(4) 0.47293(14) 0.0805(10) Uani 1 1 d . . . . .
H17A H 0.167008 0.97096 0.444864 0.097 Uiso 1 1 calc R U . . .
H17B H 0.133654 0.946084 0.489664 0.097 Uiso 1 1 calc R U . . .
C18 C 0.0932(3) 1.1167(4) 0.46096(14) 0.0778(10) Uani 1 1 d . . . . .
H18A H 0.117744 1.178697 0.443587 0.093 Uiso 1 1 calc R U . . .
H18B H 0.086338 1.156338 0.489056 0.093 Uiso 1 1 calc R U . . .
C19 C 0.0024(2) 1.0779(4) 0.43355(13) 0.0752(9) Uani 1 1 d . . . . .
H19A H 0.009121 1.039334 0.405231 0.09 Uiso 1 1 calc R U . . .
H19B H -0.021824 1.014958 0.450713 0.09 Uiso 1 1 calc R U . . .
C20 C -0.0628(2) 1.1845(4) 0.42229(13) 0.0753(9) Uani 1 1 d . . . . .
H20A H -0.038682 1.246939 0.404911 0.09 Uiso 1 1 calc R U . . .
H20B H -0.068791 1.223629 0.450649 0.09 Uiso 1 1 calc R U . . .
C21 C -0.1538(3) 1.1477(5) 0.39551(14) 0.0860(11) Uani 1 1 d . . . . .
H21A H -0.177096 1.082646 0.412199 0.103 Uiso 1 1 calc R U . . .
H21B H -0.148387 1.11224 0.366477 0.103 Uiso 1 1 calc R U . . .
C22 C -0.2195(3) 1.2552(5) 0.38636(16) 0.0988(14) Uani 1 1 d . . . . .
H22A H -0.275767 1.224968 0.369244 0.148 Uiso 1 1 calc R U . . .
H22B H -0.226632 1.289531 0.414905 0.148 Uiso 1 1 calc R U . . .
H22C H -0.197891 1.319157 0.369132 0.148 Uiso 1 1 calc R U . . .
N1 N 1.12690(14) 0.4465(2) 0.74483(8) 0.0485(5) Uani 1 1 d . . . . .
N2 N 1.22360(19) 0.5957(3) 0.72362(12) 0.0723(8) Uani 1 1 d . . . . .
N3 N 1.07353(16) 0.6364(2) 0.70497(9) 0.0546(6) Uani 1 1 d . . . . .
N4 N 0.99929(16) 0.5851(2) 0.69941(8) 0.0506(5) Uani 1 1 d . . . . .
N5 N 0.9861(2) 0.1998(3) 0.68591(12) 0.0755(8) Uani 1 1 d . . . . .
Zn1 Zn 1 0.39928(4) 0.75 0.05239(18) Uani 1 2 d S T P . .
O1 O 0.70559(16) 0.8728(2) 0.62180(10) 0.0763(7) Uani 1 1 d . . . . .
O2 O 0.9494(2) 0.2961(3) 0.69312(11) 0.0965(9) Uani 1 1 d . . . . .
O3 O 0.9573(3) 0.1290(4) 0.65589(19) 0.165(2) Uani 1 1 d . . . . .
O4 O 1.0629(4) 0.1893(5) 0.7022(2) 0.212(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 N2 1.320(4) . ?
C1 N1 1.338(4) . ?
C1 N3 1.426(4) . ?
C2 N1 1.344(4) . ?
C2 C3 1.368(5) . ?
C2 H2 0.93 . ?
C3 C4 1.361(5) . ?
C3 H3 0.93 . ?
C4 N2 1.324(4) . ?
C4 H4 0.93 . ?
C5 C10 1.386(4) . ?
C5 C6 1.391(4) . ?
C5 N4 1.422(4) . ?
C6 C7 1.374(4) . ?
C6 H6 0.93 . ?
C7 C8 1.391(4) . ?
C7 H7 0.93 . ?
C8 O1 1.350(4) . ?
C8 C9 1.387(4) . ?
C9 C10 1.377(4) . ?
C9 H9 0.93 . ?
C10 H10 0.93 . ?
C11 O1 1.436(4) . ?
C11 C12 1.500(5) . ?
C11 H11A 0.97 . ?
C11 H11B 0.97 . ?
C12 C13 1.522(5) . ?
C12 H12A 0.97 . ?
C12 H12B 0.97 . ?
C13 C14 1.509(5) . ?
C13 H13A 0.97 . ?
C13 H13B 0.97 . ?
C14 C15 1.515(5) . ?
C14 H14A 0.97 . ?
C14 H14B 0.97 . ?
C15 C16 1.520(5) . ?
C15 H15A 0.97 . ?
C15 H15B 0.97 . ?
C16 C17 1.519(5) . ?
C16 H16A 0.97 . ?
C16 H16B 0.97 . ?
C17 C18 1.516(5) . ?
C17 H17A 0.97 . ?
C17 H17B 0.97 . ?
C18 C19 1.516(5) . ?
C18 H18A 0.97 . ?
C18 H18B 0.97 . ?
C19 C20 1.506(5) . ?
C19 H19A 0.97 . ?
C19 H19B 0.97 . ?
C20 C21 1.506(5) . ?
C20 H20A 0.97 . ?
C20 H20B 0.97 . ?
C21 C22 1.515(6) . ?
C21 H21A 0.97 . ?
C21 H21B 0.97 . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
N1 Zn1 2.065(2) . ?
N3 N4 1.248(3) . ?
N4 Zn1 2.492(2) . ?
N5 O3 1.182(5) . ?
N5 O4 1.183(5) . ?
N5 O2 1.215(4) . ?
Zn1 O2 2.032(3) 2_756 ?
Zn1 O2 2.032(3) . ?

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
N2 C1 N1 125.7(3) . . ?
N2 C1 N3 113.8(3) . . ?
N1 C1 N3 120.5(2) . . ?
N1 C2 C3 121.4(3) . . ?
N1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 117.3(3) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
N2 C4 C3 122.7(3) . . ?
N2 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C10 C5 C6 119.6(3) . . ?
C10 C5 N4 116.2(2) . . ?
C6 C5 N4 124.1(3) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
O1 C8 C9 125.0(3) . . ?
O1 C8 C7 115.3(3) . . ?
C9 C8 C7 119.8(3) . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C5 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
O1 C11 C12 107.1(3) . . ?
O1 C11 H11A 110.3 . . ?
C12 C11 H11A 110.3 . . ?
O1 C11 H11B 110.3 . . ?
C12 C11 H11B 110.3 . . ?
H11A C11 H11B 108.6 . . ?
C11 C12 C13 112.6(3) . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 112.8(3) . . ?
C14 C13 H13A 109 . . ?
C12 C13 H13A 109 . . ?
C14 C13 H13B 109 . . ?
C12 C13 H13B 109 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 114.2(4) . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 113.5(4) . . ?
C14 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C17 C16 C15 114.1(4) . . ?
C17 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C18 C17 C16 113.4(4) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 C19 114.2(3) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C20 C19 C18 114.0(3) . . ?
C20 C19 H19A 108.7 . . ?
C18 C19 H19A 108.7 . . ?
C20 C19 H19B 108.7 . . ?
C18 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 C21 114.9(3) . . ?
C19 C20 H20A 108.6 . . ?
C21 C20 H20A 108.6 . . ?
C19 C20 H20B 108.6 . . ?
C21 C20 H20B 108.6 . . ?
H20A C20 H20B 107.5 . . ?
C20 C21 C22 114.0(4) . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21B 108.7 . . ?
C22 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
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 . . ?
C1 N1 C2 116.3(2) . . ?
C1 N1 Zn1 121.71(18) . . ?
C2 N1 Zn1 122.0(2) . . ?
C1 N2 C4 116.5(3) . . ?
N4 N3 C1 112.3(2) . . ?
N3 N4 C5 115.0(2) . . ?
N3 N4 Zn1 112.87(18) . . ?
C5 N4 Zn1 128.07(18) . . ?
O3 N5 O4 115.1(4) . . ?
O3 N5 O2 124.3(4) . . ?
O4 N5 O2 118.2(4) . . ?
O2 Zn1 O2 114.54(19) 2_756 . ?
O2 Zn1 N1 105.16(12) 2_756 2_756 ?
O2 Zn1 N1 90.11(11) . 2_756 ?
O2 Zn1 N1 90.11(11) 2_756 . ?
O2 Zn1 N1 105.16(12) . . ?
N1 Zn1 N1 151.80(12) 2_756 . ?
O2 Zn1 N4 88.28(11) 2_756 2_756 ?
O2 Zn1 N4 152.70(10) . 2_756 ?
N1 Zn1 N4 68.58(8) 2_756 2_756 ?
N1 Zn1 N4 88.76(8) . 2_756 ?
O2 Zn1 N4 152.70(10) 2_756 . ?
O2 Zn1 N4 88.27(11) . . ?
N1 Zn1 N4 88.76(8) 2_756 . ?
N1 Zn1 N4 68.58(8) . . ?
N4 Zn1 N4 74.89(11) 2_756 . ?
C8 O1 C11 119.2(3) . . ?
N5 O2 Zn1 119.9(3) . . ?

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
N1 C2 C3 C4 1.4(5) . . . . ?
C2 C3 C4 N2 -2.2(6) . . . . ?
C10 C5 C6 C7 1.6(5) . . . . ?
N4 C5 C6 C7 -178.6(3) . . . . ?
C5 C6 C7 C8 -0.5(5) . . . . ?
C6 C7 C8 O1 178.6(3) . . . . ?
C6 C7 C8 C9 -1.1(5) . . . . ?
O1 C8 C9 C10 -178.0(3) . . . . ?
C7 C8 C9 C10 1.7(5) . . . . ?
C8 C9 C10 C5 -0.6(5) . . . . ?
C6 C5 C10 C9 -1.1(5) . . . . ?
N4 C5 C10 C9 179.1(3) . . . . ?
O1 C11 C12 C13 175.2(3) . . . . ?
C11 C12 C13 C14 -178.5(3) . . . . ?
C12 C13 C14 C15 176.8(4) . . . . ?
C13 C14 C15 C16 178.3(4) . . . . ?
C14 C15 C16 C17 -179.5(4) . . . . ?
C15 C16 C17 C18 177.3(4) . . . . ?
C16 C17 C18 C19 -178.5(4) . . . . ?
C17 C18 C19 C20 179.2(4) . . . . ?
C18 C19 C20 C21 -179.4(4) . . . . ?
C19 C20 C21 C22 177.4(4) . . . . ?
N2 C1 N1 C2 -2.6(4) . . . . ?
N3 C1 N1 C2 177.6(3) . . . . ?
N2 C1 N1 Zn1 175.2(3) . . . . ?
N3 C1 N1 Zn1 -4.6(4) . . . . ?
C3 C2 N1 C1 0.8(4) . . . . ?
C3 C2 N1 Zn1 -177.0(3) . . . . ?
N1 C1 N2 C4 1.9(5) . . . . ?
N3 C1 N2 C4 -178.3(3) . . . . ?
C3 C4 N2 C1 0.7(6) . . . . ?
N2 C1 N3 N4 167.0(3) . . . . ?
N1 C1 N3 N4 -13.2(4) . . . . ?
C1 N3 N4 C5 180.0(2) . . . . ?
C1 N3 N4 Zn1 20.8(3) . . . . ?
C10 C5 N4 N3 164.0(3) . . . . ?
C6 C5 N4 N3 -15.8(4) . . . . ?
C10 C5 N4 Zn1 -40.6(3) . . . . ?
C6 C5 N4 Zn1 139.6(2) . . . . ?
C9 C8 O1 C11 -4.9(5) . . . . ?
C7 C8 O1 C11 175.4(3) . . . . ?
C12 C11 O1 C8 177.7(3) . . . . ?
O3 N5 O2 Zn1 173.4(4) . . . . ?
O4 N5 O2 Zn1 -25.1(7) . . . . ?



# END of CIF
