# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_e2105sq
_database_code_depnum_ccdc_archive 'CCDC 2379878'
loop_
_audit_author_name
_audit_author_address
Kyritsakas
;University of Strasbourg
France
;
_audit_update_record             
;
2024-11-07 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H18 Cu O5, solvent'
_chemical_formula_sum            'C27 H18 Cu O5, solvent'
_chemical_formula_weight         485.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   28.644(6)
_cell_length_b                   7.1941(14)
_cell_length_c                   23.764(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.655(4)
_cell_angle_gamma                90
_cell_volume                     4485.6(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6359
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      27.40

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             1992
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.010
_shelx_estimated_absorpt_T_min   0.888
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12284
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.871
_diffrn_reflns_theta_max         27.423
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             4830
_reflns_number_gt                4298
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
# start Validation Reply Form
_vrf_PLAT420_e2105sq             
;
PROBLEM: D-H Bond Without Acceptor  O5       --H5A      .     Please Check 
RESPONSE: There is no hydrogen bond including H5A
;
# end Validation Reply Form

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0413P)²+43.5835P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4830
_refine_ls_number_parameters     304
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1529
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.007
_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
Cu1 Cu 0.03023(2) -0.14259(7) 1.01358(2) 0.01548(14) Uani 1 1 d . . . . .
C1 C 0.05800(15) 0.1707(6) 0.95943(19) 0.0210(8) Uani 1 1 d . . . . .
O1 O 0.06994(12) 0.0102(4) 0.97967(15) 0.0291(7) Uani 1 1 d . . . . .
O2 O 0.02022(12) 0.2589(4) 0.95989(17) 0.0337(8) Uani 1 1 d . . . . .
C2 C 0.09028(15) 0.2694(6) 0.93218(18) 0.0202(8) Uani 1 1 d . . . . .
C3 C 0.07507(15) 0.4397(6) 0.90270(19) 0.0230(9) Uani 1 1 d . . . . .
H3 H 0.045303 0.498852 0.902333 0.028 Uiso 1 1 calc R U . . .
C4 C 0.10338(15) 0.5239(6) 0.87367(19) 0.0222(8) Uani 1 1 d . . . . .
H4 H 0.092740 0.640535 0.853940 0.027 Uiso 1 1 calc R U . . .
C5 C 0.14690(14) 0.4396(6) 0.87318(17) 0.0179(8) Uani 1 1 d . . . . .
C6 C 0.16293(16) 0.2744(6) 0.9050(2) 0.0263(9) Uani 1 1 d . . . . .
H6 H 0.193553 0.218011 0.907055 0.032 Uiso 1 1 calc R U . . .
C7 C 0.13489(16) 0.1891(7) 0.9342(2) 0.0262(9) Uani 1 1 d . . . . .
H7 H 0.146475 0.075382 0.955600 0.031 Uiso 1 1 calc R U . . .
C8 C 0.17828(13) 0.5318(6) 0.84086(17) 0.0163(7) Uani 1 1 d . . . . .
C9 C 0.21419(15) 0.3934(6) 0.82862(18) 0.0196(8) Uani 1 1 d . . . . .
C10 C 0.20256(17) 0.2464(6) 0.7879(2) 0.0279(9) Uani 1 1 d . . . . .
H10 H 0.168178 0.221512 0.761246 0.034 Uiso 1 1 calc R U . . .
C11 C 0.24196(18) 0.1346(7) 0.7864(2) 0.0308(10) Uani 1 1 d . . . . .
H11 H 0.234154 0.033460 0.758350 0.037 Uiso 1 1 calc R U . . .
C12 C 0.29244(19) 0.1694(7) 0.8253(2) 0.0329(11) Uani 1 1 d . . . . .
H12 H 0.318655 0.089489 0.824731 0.040 Uiso 1 1 calc R U . . .
C13 C 0.30462(16) 0.3203(7) 0.8649(2) 0.0284(10) Uani 1 1 d . . . . .
H13 H 0.339083 0.346088 0.891058 0.034 Uiso 1 1 calc R U . . .
C14 C 0.26564(14) 0.4328(6) 0.86567(18) 0.0209(8) Uani 1 1 d . . . . .
C15 C 0.26754(14) 0.6028(6) 0.89968(18) 0.0204(8) Uani 1 1 d . . . . .
C16 C 0.30950(16) 0.7043(7) 0.93898(19) 0.0263(9) Uani 1 1 d . . . . .
H16 H 0.343183 0.663450 0.947383 0.032 Uiso 1 1 calc R U . . .
C17 C 0.30122(17) 0.8655(7) 0.9655(2) 0.0294(10) Uani 1 1 d . . . . .
H17 H 0.329357 0.937228 0.991883 0.035 Uiso 1 1 calc R U . . .
C18 C 0.25195(17) 0.9223(7) 0.95373(19) 0.0269(9) Uani 1 1 d . . . . .
H18 H 0.246769 1.031034 0.973152 0.032 Uiso 1 1 calc R U . . .
C19 C 0.20989(16) 0.8233(6) 0.91401(18) 0.0236(9) Uani 1 1 d . . . . .
H19 H 0.176290 0.864211 0.906055 0.028 Uiso 1 1 calc R U . . .
C20 C 0.21785(14) 0.6645(6) 0.88634(17) 0.0189(8) Uani 1 1 d . . . . .
C21 C 0.14251(14) 0.6237(6) 0.78111(18) 0.0194(8) Uani 1 1 d . . . . .
C22 C 0.10228(15) 0.5201(6) 0.73758(19) 0.0233(9) Uani 1 1 d . . . . .
H22 H 0.096229 0.396922 0.747441 0.028 Uiso 1 1 calc R U . . .
C23 C 0.07154(16) 0.5934(6) 0.68108(18) 0.0243(9) Uani 1 1 d . . . . .
H23 H 0.045170 0.520142 0.652218 0.029 Uiso 1 1 calc R U . . .
C24 C 0.07937(15) 0.7751(6) 0.66661(17) 0.0200(8) Uani 1 1 d . . . . .
C25 C 0.11746(16) 0.8802(6) 0.70958(18) 0.0238(9) Uani 1 1 d . . . . .
H25 H 0.122373 1.005260 0.700279 0.029 Uiso 1 1 calc R U . . .
C26 C 0.14882(16) 0.8053(6) 0.76645(18) 0.0231(9) Uani 1 1 d . . . . .
H26 H 0.174756 0.879940 0.795364 0.028 Uiso 1 1 calc R U . . .
C27 C 0.04810(15) 0.8574(6) 0.60458(18) 0.0208(8) Uani 1 1 d . . . . .
O3 O 0.06153(12) 1.0134(4) 0.59219(13) 0.0276(7) Uani 1 1 d . . . . .
O4 O -0.01074(12) -0.2359(5) 0.93133(14) 0.0321(8) Uani 1 1 d . . . . .
O5 O 0.07363(12) -0.4045(4) 1.03912(15) 0.0291(7) Uani 1 1 d D . . . .
H5A H 0.0907(18) -0.389(7) 1.0761(10) 0.041 Uiso 1 1 d D U . . .
H5B H 0.065(2) -0.497(5) 1.0163(18) 0.041 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O4 1.951(3) . ?
Cu1 O3 1.953(3) 6_566 ?
Cu1 O1 1.972(3) . ?
Cu1 O2 1.979(3) 5_557 ?
Cu1 O5 2.204(3) . ?
Cu1 Cu1 2.5938(10) 5_557 ?
C1 O1 1.244(5) . ?
C1 O2 1.259(5) . ?
C1 C2 1.503(5) . ?
C2 C7 1.385(5) . ?
C2 C3 1.391(6) . ?
C3 C4 1.396(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(6) . ?
C5 C8 1.546(5) . ?
C6 C7 1.396(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C21 1.528(5) . ?
C8 C9 1.541(5) . ?
C8 C20 1.543(5) . ?
C9 C10 1.381(6) . ?
C9 C14 1.409(5) . ?
C10 C11 1.398(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.455(6) . ?
C15 C16 1.396(6) . ?
C15 C20 1.400(5) . ?
C16 C17 1.386(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(6) . ?
C19 H19 0.9500 . ?
C21 C26 1.383(6) . ?
C21 C22 1.413(5) . ?
C22 C23 1.381(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.382(6) . ?
C24 C27 1.505(5) . ?
C25 C26 1.396(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 O3 1.259(5) . ?
C27 O4 1.261(5) 2_566 ?
O5 H5A 0.825(18) . ?
O5 H5B 0.832(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cu1 O3 169.33(13) . 6_566 ?
O4 Cu1 O1 89.77(15) . . ?
O3 Cu1 O1 90.40(15) 6_566 . ?
O4 Cu1 O2 87.20(16) . 5_557 ?
O3 Cu1 O2 90.58(15) 6_566 5_557 ?
O1 Cu1 O2 168.71(13) . 5_557 ?
O4 Cu1 O5 91.60(13) . . ?
O3 Cu1 O5 98.73(12) 6_566 . ?
O1 Cu1 O5 103.59(13) . . ?
O2 Cu1 O5 87.37(13) 5_557 . ?
O4 Cu1 Cu1 87.11(9) . 5_557 ?
O3 Cu1 Cu1 82.30(9) 6_566 5_557 ?
O1 Cu1 Cu1 83.93(9) . 5_557 ?
O2 Cu1 Cu1 85.06(9) 5_557 5_557 ?
O5 Cu1 Cu1 172.37(9) . 5_557 ?
O1 C1 O2 124.6(4) . . ?
O1 C1 C2 118.9(4) . . ?
O2 C1 C2 116.4(4) . . ?
C1 O1 Cu1 124.1(3) . . ?
C1 O2 Cu1 122.0(3) . 5_557 ?
C7 C2 C3 118.9(4) . . ?
C7 C2 C1 120.4(4) . . ?
C3 C2 C1 120.7(4) . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 C8 120.6(3) . . ?
C4 C5 C8 121.3(4) . . ?
C5 C6 C7 121.2(4) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C2 C7 C6 120.4(4) . . ?
C2 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C21 C8 C9 110.7(3) . . ?
C21 C8 C20 114.4(3) . . ?
C9 C8 C20 100.0(3) . . ?
C21 C8 C5 109.9(3) . . ?
C9 C8 C5 112.4(3) . . ?
C20 C8 C5 109.1(3) . . ?
C10 C9 C14 119.3(4) . . ?
C10 C9 C8 129.5(4) . . ?
C14 C9 C8 111.2(4) . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 118.8(4) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C9 121.4(4) . . ?
C13 C14 C15 130.4(4) . . ?
C9 C14 C15 108.2(3) . . ?
C16 C15 C20 120.6(4) . . ?
C16 C15 C14 129.9(4) . . ?
C20 C15 C14 109.4(3) . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 121.4(4) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 118.8(4) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C15 120.1(4) . . ?
C19 C20 C8 129.0(4) . . ?
C15 C20 C8 110.9(4) . . ?
C26 C21 C22 117.7(4) . . ?
C26 C21 C8 122.4(4) . . ?
C22 C21 C8 119.9(4) . . ?
C23 C22 C21 121.7(4) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 119.3(4) . . ?
C25 C24 C27 119.4(4) . . ?
C23 C24 C27 121.3(4) . . ?
C24 C25 C26 121.0(4) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C25 120.7(4) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
O3 C27 O4 124.9(4) . 2_566 ?
O3 C27 C24 117.5(4) . . ?
O4 C27 C24 117.6(4) 2_566 . ?
C27 O3 Cu1 125.6(3) . 6_565 ?
C27 O4 Cu1 120.0(3) 2_546 . ?
Cu1 O5 H5A 102(4) . . ?
Cu1 O5 H5B 121(4) . . ?
H5A O5 H5B 134(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C1 O1 Cu1 2.7(6) . . . . ?
C2 C1 O1 Cu1 -177.3(3) . . . . ?
O1 C1 O2 Cu1 -6.0(6) . . . 5_557 ?
C2 C1 O2 Cu1 173.9(3) . . . 5_557 ?
O1 C1 C2 C7 -5.3(6) . . . . ?
O2 C1 C2 C7 174.7(4) . . . . ?
O1 C1 C2 C3 172.5(4) . . . . ?
O2 C1 C2 C3 -7.4(6) . . . . ?
C7 C2 C3 C4 2.5(6) . . . . ?
C1 C2 C3 C4 -175.4(4) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C3 C4 C5 C6 -3.3(6) . . . . ?
C3 C4 C5 C8 179.7(4) . . . . ?
C4 C5 C6 C7 3.3(7) . . . . ?
C8 C5 C6 C7 -179.7(4) . . . . ?
C3 C2 C7 C6 -2.5(7) . . . . ?
C1 C2 C7 C6 175.3(4) . . . . ?
C5 C6 C7 C2 -0.4(7) . . . . ?
C6 C5 C8 C21 144.3(4) . . . . ?
C4 C5 C8 C21 -38.8(5) . . . . ?
C6 C5 C8 C9 20.5(5) . . . . ?
C4 C5 C8 C9 -162.6(4) . . . . ?
C6 C5 C8 C20 -89.5(5) . . . . ?
C4 C5 C8 C20 87.4(4) . . . . ?
C21 C8 C9 C10 -53.7(5) . . . . ?
C20 C8 C9 C10 -174.7(4) . . . . ?
C5 C8 C9 C10 69.7(5) . . . . ?
C21 C8 C9 C14 125.7(4) . . . . ?
C20 C8 C9 C14 4.7(4) . . . . ?
C5 C8 C9 C14 -110.9(4) . . . . ?
C14 C9 C10 C11 2.9(6) . . . . ?
C8 C9 C10 C11 -177.7(4) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C10 C11 C12 C13 -2.3(7) . . . . ?
C11 C12 C13 C14 1.2(7) . . . . ?
C12 C13 C14 C9 2.0(7) . . . . ?
C12 C13 C14 C15 -176.4(4) . . . . ?
C10 C9 C14 C13 -4.1(6) . . . . ?
C8 C9 C14 C13 176.5(4) . . . . ?
C10 C9 C14 C15 174.7(4) . . . . ?
C8 C9 C14 C15 -4.8(4) . . . . ?
C13 C14 C15 C16 3.2(8) . . . . ?
C9 C14 C15 C16 -175.4(4) . . . . ?
C13 C14 C15 C20 -178.7(4) . . . . ?
C9 C14 C15 C20 2.7(5) . . . . ?
C20 C15 C16 C17 1.2(6) . . . . ?
C14 C15 C16 C17 179.1(4) . . . . ?
C15 C16 C17 C18 1.0(7) . . . . ?
C16 C17 C18 C19 -1.8(7) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C18 C19 C20 C15 1.7(6) . . . . ?
C18 C19 C20 C8 -179.7(4) . . . . ?
C16 C15 C20 C19 -2.5(6) . . . . ?
C14 C15 C20 C19 179.2(4) . . . . ?
C16 C15 C20 C8 178.7(4) . . . . ?
C14 C15 C20 C8 0.4(4) . . . . ?
C21 C8 C20 C19 60.1(5) . . . . ?
C9 C8 C20 C19 178.4(4) . . . . ?
C5 C8 C20 C19 -63.5(5) . . . . ?
C21 C8 C20 C15 -121.3(4) . . . . ?
C9 C8 C20 C15 -2.9(4) . . . . ?
C5 C8 C20 C15 115.2(4) . . . . ?
C9 C8 C21 C26 -105.3(4) . . . . ?
C20 C8 C21 C26 6.7(5) . . . . ?
C5 C8 C21 C26 129.9(4) . . . . ?
C9 C8 C21 C22 72.4(4) . . . . ?
C20 C8 C21 C22 -175.5(3) . . . . ?
C5 C8 C21 C22 -52.4(5) . . . . ?
C26 C21 C22 C23 2.9(6) . . . . ?
C8 C21 C22 C23 -175.0(4) . . . . ?
C21 C22 C23 C24 -1.3(7) . . . . ?
C22 C23 C24 C25 -0.9(6) . . . . ?
C22 C23 C24 C27 177.5(4) . . . . ?
C23 C24 C25 C26 1.6(7) . . . . ?
C27 C24 C25 C26 -176.9(4) . . . . ?
C22 C21 C26 C25 -2.2(6) . . . . ?
C8 C21 C26 C25 175.6(4) . . . . ?
C24 C25 C26 C21 0.1(7) . . . . ?
C25 C24 C27 O3 7.1(6) . . . . ?
C23 C24 C27 O3 -171.3(4) . . . . ?
C25 C24 C27 O4 -173.6(4) . . . 2_566 ?
C23 C24 C27 O4 8.0(6) . . . 2_566 ?
O4 C27 O3 Cu1 -3.2(6) 2_566 . . 6_565 ?
C24 C27 O3 Cu1 176.0(3) . . . 6_565 ?

_refine_diff_density_max         1.988
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.112



####################################################################### 
# 
# 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_eajaj240322sq
_database_code_depnum_ccdc_archive 'CCDC 2379879'
loop_
_audit_author_name
_audit_author_address
'Gruber athalie'
;University of Strasbourg
France
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H18 O5 Zn, solvent'
_chemical_formula_sum            'C27 H18 O5 Zn, solvent'
_chemical_formula_weight         487.78

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

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

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

_cell_length_a                   23.673(4)
_cell_length_b                   18.677(4)
_cell_length_c                   17.763(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7854(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1702
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      19.81

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.825
_exptl_crystal_F_000             2000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.646
_shelx_estimated_absorpt_T_min   0.904
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5694
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  triumph
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28888
_diffrn_reflns_av_unetI/netI     0.1139
_diffrn_reflns_av_R_equivalents  0.1231
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.720
_diffrn_reflns_theta_max         27.932
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4819
_reflns_number_gt                2507
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3(Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1383P)²+61.5180P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4819
_refine_ls_number_parameters     157
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1622
_refine_ls_R_factor_gt           0.0932
_refine_ls_wR_factor_ref         0.3010
_refine_ls_wR_factor_gt          0.2610
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.500000 0.56112(7) 0.44548(5) 0.0264(3) Uani 1 2 d DS T P . .
O1 O 0.5612(2) 0.5950(3) 0.5174(3) 0.0521(16) Uani 1 1 d . . . . .
O2 O 0.55762(19) 0.5064(3) 0.6012(3) 0.0427(13) Uani 1 1 d . . . . .
C1 C 0.5774(3) 0.5627(5) 0.5755(3) 0.0334(16) Uani 1 1 d . . . . .
C2 C 0.6253(3) 0.5990(4) 0.6182(3) 0.0331(17) Uani 1 1 d . . . . .
C3 C 0.6406(3) 0.5749(4) 0.6898(4) 0.0399(19) Uani 1 1 d . . . . .
H3 H 0.621969 0.534730 0.711116 0.048 Uiso 1 1 calc R U . . .
C4 C 0.6821(3) 0.6086(4) 0.7295(4) 0.0415(19) Uani 1 1 d . . . . .
H4 H 0.692170 0.590976 0.777851 0.050 Uiso 1 1 calc R U . . .
C5 C 0.7099(2) 0.6677(4) 0.7013(3) 0.0261(14) Uani 1 1 d . . . . .
C6 C 0.6959(3) 0.6891(4) 0.6283(3) 0.0360(18) Uani 1 1 d . . . . .
H6 H 0.715907 0.727471 0.605655 0.043 Uiso 1 1 calc R U . . .
C7 C 0.6536(3) 0.6556(4) 0.5888(3) 0.0369(18) Uani 1 1 d . . . . .
H7 H 0.644067 0.672394 0.539953 0.044 Uiso 1 1 calc R U . . .
C8 C 0.750000 0.7125(5) 0.750000 0.028(2) Uani 1 2 d S T P . .
C9 C 0.7132(3) 0.7640(4) 0.7954(3) 0.0305(16) Uani 1 1 d . . . . .
C10 C 0.6696(3) 0.7486(5) 0.8453(3) 0.0400(19) Uani 1 1 d . . . . .
H10 H 0.659703 0.700350 0.855987 0.048 Uiso 1 1 calc R U . . .
C11 C 0.6418(3) 0.8025(7) 0.8781(4) 0.060(3) Uani 1 1 d . . . . .
H11 H 0.612396 0.792215 0.912908 0.072 Uiso 1 1 calc R U . . .
C12 C 0.6556(3) 0.8752(7) 0.8617(5) 0.067(3) Uani 1 1 d . . . . .
H12 H 0.635091 0.913046 0.884836 0.080 Uiso 1 1 calc R U . . .
C13 C 0.6975(4) 0.8900(5) 0.8134(5) 0.059(2) Uani 1 1 d . . . . .
H13 H 0.706803 0.938394 0.802769 0.071 Uiso 1 1 calc R U . . .
C14 C 0.7280(3) 0.8346(4) 0.7783(4) 0.0404(19) Uani 1 1 d . . . . .
O3 O 0.500000 0.6383(4) 0.3682(4) 0.0398(18) Uani 1 2 d DS T P . .
H3A H 0.500000 0.625(3) 0.3223(18) 0.043 Uiso 1 2 d DS U P . .
H3B H 0.500000 0.6822(9) 0.3826(19) 0.043 Uiso 1 2 d DS U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.990(7) . ?
Zn1 O1 2.032(5) 12_655 ?
Zn1 O1 2.032(5) . ?
Zn1 O2 2.035(5) 9_666 ?
Zn1 O2 2.035(5) 4_566 ?
Zn1 Zn1 2.994(2) 9_666 ?
O1 C1 1.257(8) . ?
O2 C1 1.238(9) . ?
C1 C2 1.522(9) . ?
C2 C7 1.357(10) . ?
C2 C3 1.397(9) . ?
C3 C4 1.363(9) . ?
C4 C5 1.379(10) . ?
C5 C6 1.396(8) . ?
C5 C8 1.533(8) . ?
C6 C7 1.372(9) . ?
C8 C9 1.528(9) 7_646 ?
C8 C9 1.528(9) . ?
C9 C10 1.392(9) . ?
C9 C14 1.398(10) . ?
C10 C11 1.336(12) . ?
C11 C12 1.428(15) . ?
C12 C13 1.341(13) . ?
C13 C14 1.406(11) . ?
C14 C14 1.449(14) 7_646 ?

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
O3 Zn1 O1 102.0(2) . 12_655 ?
O3 Zn1 O1 102.0(2) . . ?
O1 Zn1 O1 90.9(3) 12_655 . ?
O3 Zn1 O2 99.6(2) . 9_666 ?
O1 Zn1 O2 88.4(2) 12_655 9_666 ?
O1 Zn1 O2 158.0(2) . 9_666 ?
O3 Zn1 O2 99.6(2) . 4_566 ?
O1 Zn1 O2 158.0(2) 12_655 4_566 ?
O1 Zn1 O2 88.4(2) . 4_566 ?
O2 Zn1 O2 84.2(3) 9_666 4_566 ?
O3 Zn1 Zn1 176.7(2) . 9_666 ?
O1 Zn1 Zn1 80.28(17) 12_655 9_666 ?
O1 Zn1 Zn1 80.28(17) . 9_666 ?
O2 Zn1 Zn1 77.94(16) 9_666 9_666 ?
O2 Zn1 Zn1 77.94(16) 4_566 9_666 ?
C1 O1 Zn1 125.8(5) . . ?
C1 O2 Zn1 129.0(4) . 9_666 ?
O2 C1 O1 126.5(6) . . ?
O2 C1 C2 118.4(6) . . ?
O1 C1 C2 115.1(7) . . ?
C7 C2 C3 118.2(6) . . ?
C7 C2 C1 121.5(6) . . ?
C3 C2 C1 120.3(7) . . ?
C4 C3 C2 120.7(7) . . ?
C3 C4 C5 121.7(6) . . ?
C4 C5 C6 116.9(6) . . ?
C4 C5 C8 121.7(5) . . ?
C6 C5 C8 121.0(6) . . ?
C7 C6 C5 121.2(7) . . ?
C2 C7 C6 121.2(6) . . ?
C9 C8 C9 101.9(8) 7_646 . ?
C9 C8 C5 106.8(3) 7_646 7_646 ?
C9 C8 C5 113.5(3) . 7_646 ?
C9 C8 C5 113.5(3) 7_646 . ?
C9 C8 C5 106.8(3) . . ?
C5 C8 C5 113.9(8) 7_646 . ?
C10 C9 C14 121.2(7) . . ?
C10 C9 C8 129.0(7) . . ?
C14 C9 C8 109.7(6) . . ?
C11 C10 C9 119.2(9) . . ?
C10 C11 C12 121.0(8) . . ?
C13 C12 C11 119.7(9) . . ?
C12 C13 C14 120.9(10) . . ?
C9 C14 C13 118.0(7) . . ?
C9 C14 C14 109.3(4) . 7_646 ?
C13 C14 C14 132.6(6) . 7_646 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C1 O1 8.7(11) 9_666 . . . ?
Zn1 O2 C1 C2 -173.0(4) 9_666 . . . ?
Zn1 O1 C1 O2 -3.4(11) . . . . ?
Zn1 O1 C1 C2 178.2(5) . . . . ?
O2 C1 C2 C7 171.8(7) . . . . ?
O1 C1 C2 C7 -9.8(10) . . . . ?
O2 C1 C2 C3 -9.1(10) . . . . ?
O1 C1 C2 C3 169.3(7) . . . . ?
C7 C2 C3 C4 1.4(11) . . . . ?
C1 C2 C3 C4 -177.7(7) . . . . ?
C2 C3 C4 C5 0.8(12) . . . . ?
C3 C4 C5 C6 -3.5(11) . . . . ?
C3 C4 C5 C8 170.6(7) . . . . ?
C4 C5 C6 C7 4.3(11) . . . . ?
C8 C5 C6 C7 -169.9(6) . . . . ?
C3 C2 C7 C6 -0.6(11) . . . . ?
C1 C2 C7 C6 178.5(7) . . . . ?
C5 C6 C7 C2 -2.3(11) . . . . ?
C4 C5 C8 C9 166.4(7) . . . 7_646 ?
C6 C5 C8 C9 -19.7(9) . . . 7_646 ?
C4 C5 C8 C9 -82.1(8) . . . . ?
C6 C5 C8 C9 91.7(7) . . . . ?
C4 C5 C8 C5 44.0(6) . . . 7_646 ?
C6 C5 C8 C5 -142.2(7) . . . 7_646 ?
C9 C8 C9 C10 177.4(7) 7_646 . . . ?
C5 C8 C9 C10 -68.2(8) 7_646 . . . ?
C5 C8 C9 C10 58.1(7) . . . . ?
C9 C8 C9 C14 -0.7(3) 7_646 . . . ?
C5 C8 C9 C14 113.7(6) 7_646 . . . ?
C5 C8 C9 C14 -120.0(6) . . . . ?
C14 C9 C10 C11 -0.7(10) . . . . ?
C8 C9 C10 C11 -178.5(6) . . . . ?
C9 C10 C11 C12 1.0(11) . . . . ?
C10 C11 C12 C13 -0.9(12) . . . . ?
C11 C12 C13 C14 0.4(13) . . . . ?
C10 C9 C14 C13 0.2(10) . . . . ?
C8 C9 C14 C13 178.4(6) . . . . ?
C10 C9 C14 C14 -176.5(6) . . . 7_646 ?
C8 C9 C14 C14 1.8(8) . . . 7_646 ?
C12 C13 C14 C9 0.0(11) . . . . ?
C12 C13 C14 C14 175.6(9) . . . 7_646 ?

_refine_diff_density_max         0.614
_refine_diff_density_min         -1.373
_refine_diff_density_rms         0.129


####################################################################### 
# 
# 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_esfaj24103sq
_database_code_depnum_ccdc_archive 'CCDC 2395186'
loop_
_audit_author_name
_audit_author_address
'Nathalie GRUBER'
;University of Strasbourg
France
;
_audit_update_record             
;
2024-11-28 deposited with the CCDC.	2025-01-15 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         '2(C81 H50 O13 Zn3.50), 6(C3 H7 N O),solvent'
_chemical_formula_sum            'C180 H142 N6 O32 Zn7'
_chemical_formula_weight         3358.58

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   25.5168(6)
_cell_length_b                   25.5168(6)
_cell_length_c                   20.8378(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     11749.9(7)
_cell_formula_units_Z            3
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    8192
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      27.80

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             5190
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.132
_shelx_estimated_absorpt_T_min   0.858
_shelx_estimated_absorpt_T_max   0.876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38206
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.161
_diffrn_reflns_theta_max         27.887
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6242
_reflns_number_gt                4697
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3(Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0770P)²+45.8253P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6242
_refine_ls_number_parameters     351
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1588
_refine_ls_wR_factor_gt          0.1401
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.65876(2) 0.25798(2) 0.71505(2) 0.03368(14) Uani 0.9 1 d . . P . .
O1 O 0.59370(9) 0.21097(9) 0.65535(10) 0.0320(5) Uani 1 1 d . . . . .
O2 O 0.56011(11) 0.27602(11) 0.64764(13) 0.0465(6) Uani 1 1 d . . . . .
C1 C 0.56087(13) 0.22893(13) 0.63182(14) 0.0300(6) Uani 1 1 d . . . . .
C2 C 0.51816(14) 0.19126(14) 0.57958(15) 0.0323(6) Uani 1 1 d . . . . .
C3 C 0.51778(14) 0.14032(15) 0.55569(14) 0.0327(6) Uani 1 1 d . . . . .
H3 H 0.545046 0.128764 0.572753 0.039 Uiso 1 1 calc R U . . .
C4 C 0.47798(14) 0.10591(14) 0.50703(14) 0.0317(6) Uani 1 1 d . . . . .
H4 H 0.478865 0.071588 0.490726 0.038 Uiso 1 1 calc R U . . .
C5 C 0.43705(14) 0.12131(14) 0.48218(14) 0.0312(6) Uani 1 1 d . . . . .
C6 C 0.43666(15) 0.17182(16) 0.50715(16) 0.0386(7) Uani 1 1 d . . . . .
H6 H 0.408319 0.182419 0.491194 0.046 Uiso 1 1 calc R U . . .
C7 C 0.47665(15) 0.20665(15) 0.55457(16) 0.0388(7) Uani 1 1 d . . . . .
H7 H 0.476058 0.241272 0.570384 0.047 Uiso 1 1 calc R U . . .
C8 C 0.39246(14) 0.08608(14) 0.42791(14) 0.0315(6) Uani 1 1 d . . . . .
C9 C 0.41456(14) 0.12368(15) 0.36563(15) 0.0338(7) Uani 1 1 d . . . . .
C10 C 0.42491(16) 0.18156(16) 0.35348(16) 0.0407(7) Uani 1 1 d . . . . .
H10 H 0.416897 0.203056 0.385598 0.049 Uiso 1 1 calc R U . . .
C11 C 0.44699(18) 0.20767(18) 0.29417(17) 0.0478(9) Uani 1 1 d . . . . .
H11 H 0.454401 0.247383 0.285656 0.057 Uiso 1 1 calc R U . . .
C12 C 0.45837(19) 0.17634(19) 0.24715(17) 0.0501(9) Uani 1 1 d . . . . .
H12 H 0.473486 0.194779 0.206604 0.060 Uiso 1 1 calc R U . . .
C13 C 0.44793(17) 0.11805(17) 0.25856(16) 0.0423(8) Uani 1 1 d . . . . .
H13 H 0.455592 0.096531 0.226184 0.051 Uiso 1 1 calc R U . . .
C14 C 0.42609(14) 0.09216(15) 0.31822(15) 0.0348(7) Uani 1 1 d . . . . .
C15 C 0.41162(14) 0.03267(15) 0.34360(15) 0.0343(7) Uani 1 1 d . . . . .
C16 C 0.41429(16) -0.01499(16) 0.31446(16) 0.0404(7) Uani 1 1 d . . . . .
H16 H 0.426840 -0.012055 0.271051 0.048 Uiso 1 1 calc R U . . .
C17 C 0.39846(17) -0.06638(17) 0.34957(17) 0.0437(8) Uani 1 1 d . . . . .
H17 H 0.400833 -0.098892 0.330354 0.052 Uiso 1 1 calc R U . . .
C18 C 0.37899(16) -0.07153(16) 0.41287(17) 0.0410(7) Uani 1 1 d . . . . .
H18 H 0.367520 -0.107666 0.436199 0.049 Uiso 1 1 calc R U . . .
C19 C 0.37626(15) -0.02353(15) 0.44227(16) 0.0364(7) Uani 1 1 d . . . . .
H19 H 0.363362 -0.026624 0.485571 0.044 Uiso 1 1 calc R U . . .
C20 C 0.39267(13) 0.02837(14) 0.40717(15) 0.0325(6) Uani 1 1 d . . . . .
C21 C 0.32809(14) 0.06981(14) 0.44832(14) 0.0324(6) Uani 1 1 d . . . . .
C22 C 0.28806(15) 0.07552(16) 0.40735(15) 0.0374(7) Uani 1 1 d . . . . .
H22 H 0.300805 0.091201 0.365331 0.045 Uiso 1 1 calc R U . . .
C23 C 0.23011(15) 0.05864(16) 0.42714(16) 0.0396(7) Uani 1 1 d . . . . .
H23 H 0.203280 0.062522 0.398498 0.047 Uiso 1 1 calc R U . . .
C24 C 0.21065(14) 0.03605(15) 0.48852(16) 0.0352(7) Uani 1 1 d . . . . .
C25 C 0.25064(15) 0.03056(15) 0.53005(15) 0.0354(7) Uani 1 1 d . . . . .
H25 H 0.238163 0.015473 0.572312 0.042 Uiso 1 1 calc R U . . .
C26 C 0.30822(15) 0.04708(15) 0.50958(15) 0.0363(7) Uani 1 1 d . . . . .
H26 H 0.334950 0.042831 0.538039 0.044 Uiso 1 1 calc R U . . .
C27 C 0.14777(15) 0.01734(15) 0.51139(17) 0.0394(7) Uani 1 1 d . . . . .
O3 O 0.13834(9) 0.00590(10) 0.57064(11) 0.0345(5) Uani 1 1 d . . . . .
O4 O 0.10880(11) 0.01318(13) 0.47176(13) 0.0514(6) Uani 1 1 d . . . . .
O5 O 0.666667 0.333333 0.74696(14) 0.0235(6) Uani 1 3 d S T P . .
O7 O 0.35958(17) 0.23860(16) 0.51573(18) 0.0773(10) Uani 1 1 d . . . . .
C28 C 0.3113(2) 0.20046(19) 0.5384(2) 0.0585(10) Uani 1 1 d . . . . .
H28 H 0.282797 0.171407 0.509531 0.070 Uiso 1 1 calc R U . . .
N1 N 0.29473(15) 0.19554(15) 0.59936(16) 0.0526(8) Uani 1 1 d . . . . .
C29 C 0.3296(3) 0.2384(2) 0.6490(2) 0.0762(15) Uani 1 1 d . . . . .
H29A H 0.371267 0.264262 0.633984 0.114 Uiso 1 1 calc R U . . .
H29B H 0.329816 0.216484 0.687541 0.114 Uiso 1 1 calc R U . . .
H29C H 0.311553 0.263398 0.659031 0.114 Uiso 1 1 calc R U . . .
C30 C 0.2347(2) 0.1481(2) 0.6190(2) 0.0665(12) Uani 1 1 d . . . . .
H30A H 0.212545 0.123979 0.581538 0.100 Uiso 1 1 calc R U . . .
H30B H 0.212570 0.166430 0.638085 0.100 Uiso 1 1 calc R U . . .
H30C H 0.238605 0.121843 0.650744 0.100 Uiso 1 1 calc R U . . .
Zn2 Zn 0.63655(19) 0.24925(17) 0.7428(2) 0.03368(14) Uani 0.1 1 d . . P . .
Zn3 Zn 0.6378(7) 0.3011(5) 0.83233(16) 0.0287(8) Uani 0.1667 1 d . . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.935(2) 14_556 ?
Zn1 O1 1.937(2) . ?
Zn1 O5 1.9472(11) . ?
Zn1 O2 2.019(2) 2_655 ?
Zn1 Zn3 2.707(6) 18_546 ?
Zn1 Zn3 2.838(15) . ?
Zn1 Zn2 2.998(4) 2_655 ?
Zn1 Zn3 3.000(14) 2_655 ?
O1 C1 1.240(4) . ?
O1 Zn2 2.099(5) . ?
O2 C1 1.255(4) . ?
C1 C2 1.500(4) . ?
C2 C3 1.387(4) . ?
C2 C7 1.401(4) . ?
C3 C4 1.392(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.395(4) . ?
C5 C8 1.536(4) . ?
C6 C7 1.379(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C20 1.537(4) . ?
C8 C21 1.539(4) . ?
C8 C9 1.543(4) . ?
C9 C10 1.387(5) . ?
C9 C14 1.395(4) . ?
C10 C11 1.383(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.394(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.469(5) . ?
C15 C16 1.391(5) . ?
C15 C20 1.396(4) . ?
C16 C17 1.374(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.402(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C21 C26 1.389(4) . ?
C21 C22 1.394(4) . ?
C22 C23 1.380(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(4) . ?
C24 C27 1.504(4) . ?
C25 C26 1.378(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 O4 1.256(4) . ?
C27 O3 1.264(4) . ?
O3 Zn2 1.917(4) 15_446 ?
O4 Zn3 1.927(3) 8_544 ?
O4 Zn2 1.954(6) 8_544 ?
O4 Zn3 2.40(3) 13_556 ?
O4 Zn3 2.42(3) 15_446 ?
O5 Zn2 1.885(4) 2_655 ?
O5 Zn2 1.885(4) . ?
O5 Zn2 1.885(4) 3_665 ?
O5 Zn3 1.944(4) . ?
O5 Zn3 1.944(4) 3_665 ?
O5 Zn3 1.944(4) 2_655 ?
O5 Zn3 1.982(4) 18_546 ?
O5 Zn3 1.982(4) 16_656 ?
O5 Zn3 1.982(4) 17_556 ?
O7 C28 1.220(5) . ?
C28 N1 1.324(5) . ?
C28 H28 0.9500 . ?
N1 C29 1.443(5) . ?
N1 C30 1.458(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Zn2 Zn3 2.269(13) 18_546 ?
Zn2 Zn3 2.277(15) . ?
Zn2 Zn3 2.728(18) 2_655 ?
Zn2 Zn3 2.826(18) 17_556 ?
Zn3 Zn3 0.7842(17) 17_556 ?
Zn3 Zn3 0.7842(17) 18_546 ?
Zn3 Zn3 1.356(3) 3_665 ?
Zn3 Zn3 1.356(3) 2_655 ?
Zn3 Zn3 1.567(4) 16_656 ?

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
Zn2 Zn1 O1 91.4(3) . . ?
O3 Zn1 O1 106.60(9) 14_556 . ?
O3 Zn1 O5 126.87(11) 14_556 . ?
O1 Zn1 O5 117.68(8) . . ?
Zn2 Zn1 O2 174.6(3) . 2_655 ?
O3 Zn1 O2 100.08(10) 14_556 2_655 ?
O1 Zn1 O2 93.87(10) . 2_655 ?
O5 Zn1 O2 104.50(9) . 2_655 ?
O3 Zn1 Zn3 80.74(8) 14_556 18_546 ?
O1 Zn1 Zn3 137.0(6) . 18_546 ?
O2 Zn1 Zn3 127.2(6) 2_655 18_546 ?
O3 Zn1 Zn3 89.4(4) 14_556 . ?
O1 Zn1 Zn3 121.6(4) . . ?
O2 Zn1 Zn3 139.01(14) 2_655 . ?
Zn2 Zn1 Zn2 103.5(4) . 2_655 ?
O3 Zn1 Zn2 113.10(12) 14_556 2_655 ?
O1 Zn1 Zn2 139.71(11) . 2_655 ?
O3 Zn1 Zn3 87.5(4) 14_556 2_655 ?
O1 Zn1 Zn3 146.93(7) . 2_655 ?
O2 Zn1 Zn3 113.4(3) 2_655 2_655 ?
C1 O1 Zn1 123.6(2) . . ?
C1 O1 Zn2 117.6(2) . . ?
C1 O2 Zn1 137.2(2) . 3_665 ?
O1 C1 O2 125.9(3) . . ?
O1 C1 C2 117.3(3) . . ?
O2 C1 C2 116.8(3) . . ?
C3 C2 C7 118.5(3) . . ?
C3 C2 C1 121.6(3) . . ?
C7 C2 C1 119.9(3) . . ?
C2 C3 C4 120.9(3) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 118.5(3) . . ?
C4 C5 C8 123.5(3) . . ?
C6 C5 C8 118.1(3) . . ?
C7 C6 C5 121.2(3) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C2 120.3(3) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C5 C8 C20 114.3(2) . . ?
C5 C8 C21 109.4(2) . . ?
C20 C8 C21 109.5(3) . . ?
C5 C8 C9 108.8(3) . . ?
C20 C8 C9 100.6(2) . . ?
C21 C8 C9 114.1(2) . . ?
C10 C9 C14 120.1(3) . . ?
C10 C9 C8 129.1(3) . . ?
C14 C9 C8 110.7(3) . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 118.6(3) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C9 120.7(3) . . ?
C13 C14 C15 130.4(3) . . ?
C9 C14 C15 108.9(3) . . ?
C16 C15 C20 120.8(3) . . ?
C16 C15 C14 130.5(3) . . ?
C20 C15 C14 108.7(3) . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 118.8(3) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C15 120.3(3) . . ?
C19 C20 C8 128.7(3) . . ?
C15 C20 C8 111.0(3) . . ?
C26 C21 C22 118.2(3) . . ?
C26 C21 C8 119.0(3) . . ?
C22 C21 C8 122.8(3) . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.6(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C25 119.0(3) . . ?
C23 C24 C27 121.8(3) . . ?
C25 C24 C27 119.2(3) . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C21 121.5(3) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
O4 C27 O3 124.9(3) . . ?
O4 C27 C24 119.5(3) . . ?
O3 C27 C24 115.6(3) . . ?
C27 O3 Zn2 111.1(3) . 15_446 ?
C27 O3 Zn1 126.6(2) . 15_446 ?
C27 O4 Zn3 121.7(3) . 8_544 ?
C27 O4 Zn2 147.6(3) . 8_544 ?
C27 O4 Zn3 122.2(3) . 13_556 ?
C27 O4 Zn3 121.9(3) . 15_446 ?
Zn2 O4 Zn3 79.65(16) 8_544 15_446 ?
Zn2 O5 Zn2 119.79(3) 2_655 . ?
Zn2 O5 Zn2 119.79(3) 2_655 3_665 ?
Zn2 O5 Zn2 119.80(3) . 3_665 ?
Zn2 O5 Zn3 113.7(4) 2_655 . ?
Zn2 O5 Zn3 73.0(5) . . ?
Zn2 O5 Zn3 90.9(8) 3_665 . ?
Zn2 O5 Zn3 90.9(8) 2_655 3_665 ?
Zn2 O5 Zn3 113.7(4) . 3_665 ?
Zn2 O5 Zn3 73.0(5) 3_665 3_665 ?
Zn2 O5 Zn3 73.0(5) 2_655 2_655 ?
Zn2 O5 Zn3 90.9(8) . 2_655 ?
Zn2 O5 Zn3 113.8(4) 3_665 2_655 ?
Zn2 O5 Zn1 130.61(16) . 2_655 ?
Zn2 O5 Zn1 102.94(13) 3_665 2_655 ?
Zn3 O5 Zn1 133.2(2) . 2_655 ?
Zn3 O5 Zn1 100.9(7) 3_665 2_655 ?
Zn3 O5 Zn1 93.7(6) 2_655 2_655 ?
Zn2 O5 Zn1 102.94(12) 2_655 . ?
Zn2 O5 Zn1 130.61(17) 3_665 . ?
Zn3 O5 Zn1 93.7(6) . . ?
Zn3 O5 Zn1 133.2(2) 3_665 . ?
Zn3 O5 Zn1 100.9(7) 2_655 . ?
Zn1 O5 Zn1 108.97(9) 2_655 . ?
Zn2 O5 Zn1 130.61(16) 2_655 3_665 ?
Zn2 O5 Zn1 102.94(12) . 3_665 ?
Zn3 O5 Zn1 100.9(7) . 3_665 ?
Zn3 O5 Zn1 93.7(6) 3_665 3_665 ?
Zn3 O5 Zn1 133.2(2) 2_655 3_665 ?
Zn1 O5 Zn1 108.97(9) 2_655 3_665 ?
Zn1 O5 Zn1 108.97(9) . 3_665 ?
Zn2 O5 Zn3 93.9(8) 2_655 18_546 ?
Zn2 O5 Zn3 71.8(4) . 18_546 ?
Zn2 O5 Zn3 111.7(5) 3_665 18_546 ?
Zn1 O5 Zn3 115.8(8) 2_655 18_546 ?
Zn1 O5 Zn3 87.1(2) . 18_546 ?
Zn1 O5 Zn3 123.9(7) 3_665 18_546 ?
Zn2 O5 Zn3 71.8(4) 2_655 16_656 ?
Zn2 O5 Zn3 111.7(5) . 16_656 ?
Zn2 O5 Zn3 93.9(8) 3_665 16_656 ?
Zn1 O5 Zn3 87.1(2) 2_655 16_656 ?
Zn1 O5 Zn3 123.9(7) . 16_656 ?
Zn1 O5 Zn3 115.8(8) 3_665 16_656 ?
Zn2 O5 Zn3 111.7(5) 2_655 17_556 ?
Zn2 O5 Zn3 93.9(8) . 17_556 ?
Zn1 O5 Zn3 123.9(7) 2_655 17_556 ?
Zn1 O5 Zn3 115.8(8) . 17_556 ?
Zn1 O5 Zn3 87.1(2) 3_665 17_556 ?
O7 C28 N1 126.5(5) . . ?
O7 C28 H28 116.8 . . ?
N1 C28 H28 116.8 . . ?
C28 N1 C29 124.6(4) . . ?
C28 N1 C30 120.1(4) . . ?
C29 N1 C30 115.0(4) . . ?
N1 C29 H29A 109.5 . . ?
N1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Zn1 Zn2 O5 83.2(3) . . ?
Zn1 Zn2 O3 80.0(3) . 14_556 ?
O5 Zn2 O3 132.0(2) . 14_556 ?
Zn1 Zn2 O4 172.0(4) . 6 ?
O5 Zn2 O4 97.7(2) . 6 ?
O3 Zn2 O4 104.9(2) 14_556 6 ?
Zn1 Zn2 O1 67.3(3) . . ?
O5 Zn2 O1 113.0(2) . . ?
O3 Zn2 O1 101.2(2) 14_556 . ?
O4 Zn2 O1 105.3(2) 6 . ?
Zn1 Zn2 Zn3 117.6(7) . 18_546 ?
O5 Zn2 Zn3 56.1(2) . 18_546 ?
O3 Zn2 Zn3 93.7(3) 14_556 18_546 ?
O4 Zn2 Zn3 68.8(6) 6 18_546 ?
O1 Zn2 Zn3 165.0(4) . 18_546 ?
Zn1 Zn2 Zn3 131.3(4) . . ?
O5 Zn2 Zn3 54.7(3) . . ?
O3 Zn2 Zn3 109.0(6) 14_556 . ?
O4 Zn2 Zn3 53.5(3) 6 . ?
O1 Zn2 Zn3 146.6(6) . . ?
Zn3 Zn2 Zn3 19.87(6) 18_546 . ?
Zn1 Zn2 Zn3 103.7(4) . 2_655 ?
O5 Zn2 Zn3 45.4(5) . 2_655 ?
O3 Zn2 Zn3 96.2(4) 14_556 2_655 ?
O4 Zn2 Zn3 82.3(3) 6 2_655 ?
O1 Zn2 Zn3 158.4(5) . 2_655 ?
Zn3 Zn2 Zn3 14.7(2) 18_546 2_655 ?
Zn3 Zn2 Zn3 29.7(3) . 2_655 ?
Zn1 Zn2 Zn3 125.6(5) . 17_556 ?
O5 Zn2 Zn3 44.4(5) . 17_556 ?
O3 Zn2 Zn3 120.9(3) 14_556 17_556 ?
O4 Zn2 Zn3 57.5(4) 6 17_556 ?
O1 Zn2 Zn3 136.9(2) . 17_556 ?
Zn3 Zn2 Zn3 28.3(3) 18_546 17_556 ?
Zn3 Zn2 Zn3 12.67(15) . 17_556 ?
Zn3 Zn2 Zn3 32.71(8) 2_655 17_556 ?
Zn1 Zn2 Zn1 96.0(3) . 3_665 ?
O5 Zn2 Zn1 39.27(8) . 3_665 ?
O3 Zn2 Zn1 171.2(2) 14_556 3_665 ?
O4 Zn2 Zn1 79.96(15) 6 3_665 ?
O1 Zn2 Zn1 84.33(13) . 3_665 ?
Zn3 Zn2 Zn1 81.1(2) 18_546 3_665 ?
Zn3 Zn2 Zn1 67.7(5) . 3_665 ?
Zn3 Zn2 Zn1 77.0(4) 2_655 3_665 ?
Zn3 Zn2 Zn1 55.3(3) 17_556 3_665 ?
Zn3 Zn3 Zn3 119.72(8) 17_556 18_546 ?
Zn3 Zn3 Zn3 30.14(6) 17_556 3_665 ?
Zn3 Zn3 Zn3 89.997(5) 18_546 3_665 ?
Zn3 Zn3 Zn3 90.006(17) 17_556 2_655 ?
Zn3 Zn3 Zn3 30.14(5) 18_546 2_655 ?
Zn3 Zn3 Zn3 60.001(2) 3_665 2_655 ?
Zn3 Zn3 Zn3 59.966(11) 17_556 16_656 ?
Zn3 Zn3 Zn3 59.966(10) 18_546 16_656 ?
Zn3 Zn3 Zn3 30.031(10) 3_665 16_656 ?
Zn3 Zn3 Zn3 30.039(14) 2_655 16_656 ?
Zn3 Zn3 O4 121(3) 17_556 6 ?
Zn3 Zn3 O4 118(3) 18_546 6 ?
Zn3 Zn3 O4 147(2) 3_665 6 ?
Zn3 Zn3 O4 145(2) 2_655 6 ?
Zn3 Zn3 O4 164.3(5) 16_656 6 ?
Zn3 Zn3 O5 81.2(4) 17_556 . ?
Zn3 Zn3 O5 81.2(4) 18_546 . ?
Zn3 Zn3 O5 69.58(5) 3_665 . ?
Zn3 Zn3 O5 69.58(5) 2_655 . ?
Zn3 Zn3 O5 67.8(2) 16_656 . ?
O4 Zn3 O5 96.62(16) 6 . ?
Zn3 Zn3 O5 75.8(4) 17_556 16_656 ?
Zn3 Zn3 O5 75.8(4) 18_546 16_656 ?
Zn3 Zn3 O5 69.99(7) 3_665 16_656 ?
Zn3 Zn3 O5 69.98(6) 2_655 16_656 ?
Zn3 Zn3 O5 65.21(19) 16_656 16_656 ?
O4 Zn3 O5 130.40(17) 6 16_656 ?
O5 Zn3 O5 132.97(12) . 16_656 ?
Zn3 Zn3 Zn2 80.7(19) 17_556 17_556 ?
Zn3 Zn3 Zn2 118.2(7) 18_546 17_556 ?
Zn3 Zn3 Zn2 99.3(14) 3_665 17_556 ?
Zn3 Zn3 Zn2 121.94(12) 2_655 17_556 ?
Zn3 Zn3 Zn2 112.1(11) 16_656 17_556 ?
O4 Zn3 Zn2 82.7(3) 6 17_556 ?
O5 Zn3 Zn2 158.4(14) . 17_556 ?
O5 Zn3 Zn2 52.1(3) 16_656 17_556 ?
Zn3 Zn3 Zn2 127.8(5) 17_556 . ?
Zn3 Zn3 Zn2 79.5(19) 18_546 . ?
Zn3 Zn3 Zn2 121.8(4) 3_665 . ?
Zn3 Zn3 Zn2 93.9(15) 2_655 . ?
Zn3 Zn3 Zn2 111.4(13) 16_656 . ?
O4 Zn3 Zn2 54.6(3) 6 . ?
O5 Zn3 Zn2 52.3(3) . . ?
O5 Zn3 Zn2 152.6(14) 16_656 . ?
Zn2 Zn3 Zn2 136.0(2) 17_556 . ?
Zn3 Zn3 O4 45(2) 17_556 13_556 ?
Zn3 Zn3 O4 156.2(16) 18_546 13_556 ?
Zn3 Zn3 O4 75(2) 3_665 13_556 ?
Zn3 Zn3 O4 132(2) 2_655 13_556 ?
Zn3 Zn3 O4 103(2) 16_656 13_556 ?
O4 Zn3 O4 82.5(7) 6 13_556 ?
O5 Zn3 O4 109.1(10) . 13_556 ?
O5 Zn3 O4 81.9(7) 16_656 13_556 ?
Zn2 Zn3 O4 49.4(5) 17_556 13_556 ?
Zn2 Zn3 O4 124.0(6) . 13_556 ?
Zn3 Zn3 O4 155.1(12) 17_556 14_556 ?
Zn3 Zn3 O4 43(2) 18_546 14_556 ?
Zn3 Zn3 O4 131(2) 3_665 14_556 ?
Zn3 Zn3 O4 73(2) 2_655 14_556 ?
Zn3 Zn3 O4 101(2) 16_656 14_556 ?
O4 Zn3 O4 81.9(7) 6 14_556 ?
O5 Zn3 O4 108.2(10) . 14_556 ?
O5 Zn3 O4 81.3(6) 16_656 14_556 ?
Zn2 Zn3 O4 93.1(4) 17_556 14_556 ?
Zn2 Zn3 O4 72.6(7) . 14_556 ?
O4 Zn3 O4 140.90(16) 13_556 14_556 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O1 C1 O2 -8.1(4) . . . . ?
Zn2 O1 C1 O2 15.7(4) . . . . ?
Zn1 O1 C1 C2 171.77(19) . . . . ?
Zn2 O1 C1 C2 -164.5(2) . . . . ?
Zn1 O2 C1 O1 -5.4(5) 3_665 . . . ?
Zn1 O2 C1 C2 174.8(2) 3_665 . . . ?
O1 C1 C2 C3 -3.8(4) . . . . ?
O2 C1 C2 C3 176.1(3) . . . . ?
O1 C1 C2 C7 175.1(3) . . . . ?
O2 C1 C2 C7 -5.1(4) . . . . ?
C7 C2 C3 C4 1.3(5) . . . . ?
C1 C2 C3 C4 -179.8(3) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C3 C4 C5 C6 -0.2(5) . . . . ?
C3 C4 C5 C8 179.1(3) . . . . ?
C4 C5 C6 C7 1.3(5) . . . . ?
C8 C5 C6 C7 -178.0(3) . . . . ?
C5 C6 C7 C2 -1.1(5) . . . . ?
C3 C2 C7 C6 -0.2(5) . . . . ?
C1 C2 C7 C6 -179.1(3) . . . . ?
C4 C5 C8 C20 5.3(4) . . . . ?
C6 C5 C8 C20 -175.4(3) . . . . ?
C4 C5 C8 C21 128.5(3) . . . . ?
C6 C5 C8 C21 -52.2(4) . . . . ?
C4 C5 C8 C9 -106.2(3) . . . . ?
C6 C5 C8 C9 73.1(3) . . . . ?
C5 C8 C9 C10 -58.6(4) . . . . ?
C20 C8 C9 C10 -179.0(3) . . . . ?
C21 C8 C9 C10 63.9(4) . . . . ?
C5 C8 C9 C14 119.6(3) . . . . ?
C20 C8 C9 C14 -0.8(3) . . . . ?
C21 C8 C9 C14 -117.9(3) . . . . ?
C14 C9 C10 C11 -0.3(5) . . . . ?
C8 C9 C10 C11 177.7(3) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C10 C11 C12 C13 -0.1(6) . . . . ?
C11 C12 C13 C14 -0.3(6) . . . . ?
C12 C13 C14 C9 0.3(5) . . . . ?
C12 C13 C14 C15 -179.4(3) . . . . ?
C10 C9 C14 C13 0.0(5) . . . . ?
C8 C9 C14 C13 -178.4(3) . . . . ?
C10 C9 C14 C15 179.8(3) . . . . ?
C8 C9 C14 C15 1.4(4) . . . . ?
C13 C14 C15 C16 -1.8(6) . . . . ?
C9 C14 C15 C16 178.4(3) . . . . ?
C13 C14 C15 C20 178.3(3) . . . . ?
C9 C14 C15 C20 -1.5(4) . . . . ?
C20 C15 C16 C17 -0.6(5) . . . . ?
C14 C15 C16 C17 179.5(3) . . . . ?
C15 C16 C17 C18 1.1(5) . . . . ?
C16 C17 C18 C19 -1.1(5) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C18 C19 C20 C15 0.0(5) . . . . ?
C18 C19 C20 C8 178.8(3) . . . . ?
C16 C15 C20 C19 0.1(5) . . . . ?
C14 C15 C20 C19 180.0(3) . . . . ?
C16 C15 C20 C8 -178.9(3) . . . . ?
C14 C15 C20 C8 1.0(3) . . . . ?
C5 C8 C20 C19 64.6(4) . . . . ?
C21 C8 C20 C19 -58.5(4) . . . . ?
C9 C8 C20 C19 -179.0(3) . . . . ?
C5 C8 C20 C15 -116.5(3) . . . . ?
C21 C8 C20 C15 120.4(3) . . . . ?
C9 C8 C20 C15 -0.1(3) . . . . ?
C5 C8 C21 C26 -44.9(4) . . . . ?
C20 C8 C21 C26 81.1(3) . . . . ?
C9 C8 C21 C26 -167.0(3) . . . . ?
C5 C8 C21 C22 136.7(3) . . . . ?
C20 C8 C21 C22 -97.3(4) . . . . ?
C9 C8 C21 C22 14.5(4) . . . . ?
C26 C21 C22 C23 -0.4(5) . . . . ?
C8 C21 C22 C23 178.0(3) . . . . ?
C21 C22 C23 C24 0.5(5) . . . . ?
C22 C23 C24 C25 -0.1(5) . . . . ?
C22 C23 C24 C27 180.0(3) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C27 C24 C25 C26 179.5(3) . . . . ?
C24 C25 C26 C21 0.6(5) . . . . ?
C22 C21 C26 C25 -0.2(5) . . . . ?
C8 C21 C26 C25 -178.6(3) . . . . ?
C23 C24 C27 O4 11.0(5) . . . . ?
C25 C24 C27 O4 -169.0(3) . . . . ?
C23 C24 C27 O3 -170.1(3) . . . . ?
C25 C24 C27 O3 9.9(5) . . . . ?
O4 C27 O3 Zn2 8.6(4) . . . 15_446 ?
C24 C27 O3 Zn2 -170.2(3) . . . 15_446 ?
O4 C27 O3 Zn1 -10.7(5) . . . 15_446 ?
C24 C27 O3 Zn1 170.5(2) . . . 15_446 ?
O3 C27 O4 Zn3 12.2(11) . . . 8_544 ?
C24 C27 O4 Zn3 -169.0(10) . . . 8_544 ?
O3 C27 O4 Zn2 119.1(5) . . . 8_544 ?
C24 C27 O4 Zn2 -62.1(6) . . . 8_544 ?
O3 C27 O4 Zn3 31.9(5) . . . 13_556 ?
C24 C27 O4 Zn3 -149.3(3) . . . 13_556 ?
O3 C27 O4 Zn3 -6.8(5) . . . 15_446 ?
C24 C27 O4 Zn3 171.9(3) . . . 15_446 ?
O7 C28 N1 C29 5.7(7) . . . . ?
O7 C28 N1 C30 178.7(4) . . . . ?
O3 Zn1 Zn2 O5 134.87(17) 14_556 . . . ?
O1 Zn1 Zn2 O5 -118.44(12) . . . . ?
Zn3 Zn1 Zn2 O5 45.9(3) 18_546 . . . ?
Zn3 Zn1 Zn2 O5 28.4(8) . . . . ?
Zn2 Zn1 Zn2 O5 23.82(18) 2_655 . . . ?
Zn3 Zn1 Zn2 O5 40.9(4) 2_655 . . . ?
O1 Zn1 Zn2 O3 106.70(11) . . . 14_556 ?
O5 Zn1 Zn2 O3 -134.87(17) . . . 14_556 ?
Zn3 Zn1 Zn2 O3 -89.0(3) 18_546 . . 14_556 ?
Zn3 Zn1 Zn2 O3 -106.5(9) . . . 14_556 ?
Zn2 Zn1 Zn2 O3 -111.05(15) 2_655 . . 14_556 ?
Zn3 Zn1 Zn2 O3 -94.0(4) 2_655 . . 14_556 ?
O3 Zn1 Zn2 O1 -106.70(11) 14_556 . . . ?
O5 Zn1 Zn2 O1 118.44(12) . . . . ?
Zn3 Zn1 Zn2 O1 164.3(3) 18_546 . . . ?
Zn3 Zn1 Zn2 O1 146.8(9) . . . . ?
Zn2 Zn1 Zn2 O1 142.26(14) 2_655 . . . ?
Zn3 Zn1 Zn2 O1 159.3(4) 2_655 . . . ?
O3 Zn1 Zn2 Zn3 89.0(3) 14_556 . . 18_546 ?
O1 Zn1 Zn2 Zn3 -164.3(3) . . . 18_546 ?
O5 Zn1 Zn2 Zn3 -45.9(3) . . . 18_546 ?
Zn3 Zn1 Zn2 Zn3 -17.5(6) . . . 18_546 ?
Zn2 Zn1 Zn2 Zn3 -22.0(4) 2_655 . . 18_546 ?
Zn3 Zn1 Zn2 Zn3 -5.0(6) 2_655 . . 18_546 ?
O3 Zn1 Zn2 Zn3 106.5(9) 14_556 . . . ?
O1 Zn1 Zn2 Zn3 -146.8(9) . . . . ?
O5 Zn1 Zn2 Zn3 -28.4(8) . . . . ?
Zn3 Zn1 Zn2 Zn3 17.5(6) 18_546 . . . ?
Zn2 Zn1 Zn2 Zn3 -4.5(9) 2_655 . . . ?
Zn3 Zn1 Zn2 Zn3 12.5(12) 2_655 . . . ?
O3 Zn1 Zn2 Zn3 94.0(4) 14_556 . . 2_655 ?
O1 Zn1 Zn2 Zn3 -159.3(4) . . . 2_655 ?
O5 Zn1 Zn2 Zn3 -40.9(4) . . . 2_655 ?
Zn3 Zn1 Zn2 Zn3 5.0(6) 18_546 . . 2_655 ?
Zn3 Zn1 Zn2 Zn3 -12.5(12) . . . 2_655 ?
Zn2 Zn1 Zn2 Zn3 -17.0(5) 2_655 . . 2_655 ?
O3 Zn1 Zn2 Zn3 121.0(4) 14_556 . . 17_556 ?
O1 Zn1 Zn2 Zn3 -132.3(4) . . . 17_556 ?
O5 Zn1 Zn2 Zn3 -13.9(3) . . . 17_556 ?
Zn3 Zn1 Zn2 Zn3 31.99(18) 18_546 . . 17_556 ?
Zn3 Zn1 Zn2 Zn3 14.5(6) . . . 17_556 ?
Zn2 Zn1 Zn2 Zn3 9.9(4) 2_655 . . 17_556 ?
Zn3 Zn1 Zn2 Zn3 27.0(6) 2_655 . . 17_556 ?
O3 Zn1 Zn2 Zn1 172.05(18) 14_556 . . 3_665 ?
O1 Zn1 Zn2 Zn1 -81.25(13) . . . 3_665 ?
O5 Zn1 Zn2 Zn1 37.19(9) . . . 3_665 ?
Zn3 Zn1 Zn2 Zn1 83.1(3) 18_546 . . 3_665 ?
Zn3 Zn1 Zn2 Zn1 65.5(8) . . . 3_665 ?
Zn2 Zn1 Zn2 Zn1 61.01(17) 2_655 . . 3_665 ?
Zn3 Zn1 Zn2 Zn1 78.1(4) 2_655 . . 3_665 ?
Zn2 O5 Zn2 Zn1 -46.0(5) 2_655 . . . ?
Zn2 O5 Zn2 Zn1 124.9(3) 3_665 . . . ?
Zn3 O5 Zn2 Zn1 -154.1(8) . . . . ?
Zn3 O5 Zn2 Zn1 -151.8(8) 3_665 . . . ?
Zn3 O5 Zn2 Zn1 -116.8(3) 2_655 . . . ?
Zn1 O5 Zn2 Zn1 -21.2(4) 2_655 . . . ?
Zn1 O5 Zn2 Zn1 108.3(3) 3_665 . . . ?
Zn3 O5 Zn2 Zn1 -130.0(8) 18_546 . . . ?
Zn3 O5 Zn2 Zn1 -126.9(8) 16_656 . . . ?
Zn3 O5 Zn2 Zn1 -163.8(3) 17_556 . . . ?
Zn2 O5 Zn2 O3 23.9(6) 2_655 . . 14_556 ?
Zn2 O5 Zn2 O3 -165.12(17) 3_665 . . 14_556 ?
Zn3 O5 Zn2 O3 -84.2(8) . . . 14_556 ?
Zn3 O5 Zn2 O3 -81.8(9) 3_665 . . 14_556 ?
Zn3 O5 Zn2 O3 -46.9(4) 2_655 . . 14_556 ?
Zn1 O5 Zn2 O3 48.7(5) 2_655 . . 14_556 ?
Zn1 O5 Zn2 O3 69.9(4) . . . 14_556 ?
Zn1 O5 Zn2 O3 178.2(3) 3_665 . . 14_556 ?
Zn3 O5 Zn2 O3 -60.0(8) 18_546 . . 14_556 ?
Zn3 O5 Zn2 O3 -56.9(8) 16_656 . . 14_556 ?
Zn3 O5 Zn2 O3 -93.9(4) 17_556 . . 14_556 ?
Zn2 O5 Zn2 O4 141.9(3) 2_655 . . 6 ?
Zn2 O5 Zn2 O4 -47.1(4) 3_665 . . 6 ?
Zn3 O5 Zn2 O4 33.9(7) . . . 6 ?
Zn3 O5 Zn2 O4 36.2(8) 3_665 . . 6 ?
Zn3 O5 Zn2 O4 71.14(18) 2_655 . . 6 ?
Zn1 O5 Zn2 O4 166.73(19) 2_655 . . 6 ?
Zn1 O5 Zn2 O4 -172.0(4) . . . 6 ?
Zn1 O5 Zn2 O4 -63.7(2) 3_665 . . 6 ?
Zn3 O5 Zn2 O4 58.0(7) 18_546 . . 6 ?
Zn3 O5 Zn2 O4 61.1(7) 16_656 . . 6 ?
Zn3 O5 Zn2 O4 24.15(18) 17_556 . . 6 ?
Zn2 O5 Zn2 O1 -107.8(3) 2_655 . . . ?
Zn2 O5 Zn2 O1 63.2(4) 3_665 . . . ?
Zn3 O5 Zn2 O1 144.1(7) . . . . ?
Zn3 O5 Zn2 O1 146.5(8) 3_665 . . . ?
Zn3 O5 Zn2 O1 -178.6(2) 2_655 . . . ?
Zn1 O5 Zn2 O1 -83.0(3) 2_655 . . . ?
Zn1 O5 Zn2 O1 -61.8(3) . . . . ?
Zn1 O5 Zn2 O1 46.5(3) 3_665 . . . ?
Zn3 O5 Zn2 O1 168.3(8) 18_546 . . . ?
Zn3 O5 Zn2 O1 171.4(7) 16_656 . . . ?
Zn3 O5 Zn2 O1 134.4(2) 17_556 . . . ?
Zn2 O5 Zn2 Zn3 83.9(8) 2_655 . . 18_546 ?
Zn2 O5 Zn2 Zn3 -105.1(8) 3_665 . . 18_546 ?
Zn3 O5 Zn2 Zn3 -24.14(7) . . . 18_546 ?
Zn3 O5 Zn2 Zn3 -21.8(15) 3_665 . . 18_546 ?
Zn3 O5 Zn2 Zn3 13.1(6) 2_655 . . 18_546 ?
Zn1 O5 Zn2 Zn3 108.7(7) 2_655 . . 18_546 ?
Zn1 O5 Zn2 Zn3 130.0(8) . . . 18_546 ?
Zn1 O5 Zn2 Zn3 -121.8(7) 3_665 . . 18_546 ?
Zn3 O5 Zn2 Zn3 3.1(14) 16_656 . . 18_546 ?
Zn3 O5 Zn2 Zn3 -33.9(7) 17_556 . . 18_546 ?
Zn2 O5 Zn2 Zn3 108.1(7) 2_655 . . . ?
Zn2 O5 Zn2 Zn3 -81.0(7) 3_665 . . . ?
Zn3 O5 Zn2 Zn3 2.3(15) 3_665 . . . ?
Zn3 O5 Zn2 Zn3 37.3(6) 2_655 . . . ?
Zn1 O5 Zn2 Zn3 132.8(7) 2_655 . . . ?
Zn1 O5 Zn2 Zn3 154.1(8) . . . . ?
Zn1 O5 Zn2 Zn3 -97.6(7) 3_665 . . . ?
Zn3 O5 Zn2 Zn3 24.14(6) 18_546 . . . ?
Zn3 O5 Zn2 Zn3 27.2(14) 16_656 . . . ?
Zn3 O5 Zn2 Zn3 -9.7(7) 17_556 . . . ?
Zn2 O5 Zn2 Zn3 70.8(3) 2_655 . . 2_655 ?
Zn2 O5 Zn2 Zn3 -118.2(3) 3_665 . . 2_655 ?
Zn3 O5 Zn2 Zn3 -37.3(6) . . . 2_655 ?
Zn3 O5 Zn2 Zn3 -34.9(8) 3_665 . . 2_655 ?
Zn1 O5 Zn2 Zn3 95.6(2) 2_655 . . 2_655 ?
Zn1 O5 Zn2 Zn3 116.8(3) . . . 2_655 ?
Zn1 O5 Zn2 Zn3 -134.89(17) 3_665 . . 2_655 ?
Zn3 O5 Zn2 Zn3 -13.1(6) 18_546 . . 2_655 ?
Zn3 O5 Zn2 Zn3 -10.0(8) 16_656 . . 2_655 ?
Zn3 O5 Zn2 Zn3 -46.99(13) 17_556 . . 2_655 ?
Zn2 O5 Zn2 Zn3 117.8(3) 2_655 . . 17_556 ?
Zn2 O5 Zn2 Zn3 -71.2(3) 3_665 . . 17_556 ?
Zn3 O5 Zn2 Zn3 9.7(7) . . . 17_556 ?
Zn3 O5 Zn2 Zn3 12.1(8) 3_665 . . 17_556 ?
Zn3 O5 Zn2 Zn3 46.99(13) 2_655 . . 17_556 ?
Zn1 O5 Zn2 Zn3 142.6(2) 2_655 . . 17_556 ?
Zn1 O5 Zn2 Zn3 163.8(3) . . . 17_556 ?
Zn1 O5 Zn2 Zn3 -87.90(10) 3_665 . . 17_556 ?
Zn3 O5 Zn2 Zn3 33.9(7) 18_546 . . 17_556 ?
Zn3 O5 Zn2 Zn3 37.0(7) 16_656 . . 17_556 ?
Zn2 O5 Zn2 Zn1 -154.3(4) 2_655 . . 3_665 ?
Zn2 O5 Zn2 Zn1 16.7(2) 3_665 . . 3_665 ?
Zn3 O5 Zn2 Zn1 97.6(7) . . . 3_665 ?
Zn3 O5 Zn2 Zn1 100.0(8) 3_665 . . 3_665 ?
Zn3 O5 Zn2 Zn1 134.89(17) 2_655 . . 3_665 ?
Zn1 O5 Zn2 Zn1 -129.5(3) 2_655 . . 3_665 ?
Zn1 O5 Zn2 Zn1 -108.3(3) . . . 3_665 ?
Zn3 O5 Zn2 Zn1 121.8(7) 18_546 . . 3_665 ?
Zn3 O5 Zn2 Zn1 124.9(7) 16_656 . . 3_665 ?
Zn3 O5 Zn2 Zn1 87.90(10) 17_556 . . 3_665 ?

_refine_diff_density_max         0.862
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.080



####################################################################### 
# 
# 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_eajaj24096sq
_database_code_depnum_ccdc_archive 'CCDC 2383979'
loop_
_audit_author_name
_audit_author_address
'Gruber athalie'
;University of Strasbourg
France
;
_audit_update_record             
;
2024-10-31 deposited with the CCDC.	2025-01-15 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         'C30 H23 Cu N O5, solvent'
_chemical_formula_sum            'C30 H23 Cu N O5, solvent'
_chemical_formula_weight         541.03

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

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

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

_cell_length_a                   23.4998(8)
_cell_length_b                   18.6597(6)
_cell_length_c                   17.5655(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7702.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9240
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      27.78

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.933
_exptl_crystal_F_000             2232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.594
_shelx_estimated_absorpt_T_min   0.916
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44079
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0763
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.472
_diffrn_reflns_theta_max         27.898
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4717
_reflns_number_gt                3698
_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.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/3(Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0756P)²+10.4839P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4717
_refine_ls_number_parameters     194
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1400
_refine_ls_wR_factor_gt          0.1285
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.008
_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
Cu1 Cu 0.500000 0.55223(2) 0.55027(2) 0.01872(12) Uani 1 2 d S T P . .
O1 O 0.44079(7) 0.59443(9) 0.48490(9) 0.0302(4) Uani 1 1 d . . . . .
O2 O 0.44191(7) 0.50590(9) 0.39852(9) 0.0290(4) Uani 1 1 d . . . . .
C1 C 0.42364(9) 0.56465(12) 0.42457(13) 0.0237(5) Uani 1 1 d . . . . .
C2 C 0.37747(10) 0.60122(12) 0.38093(13) 0.0248(5) Uani 1 1 d . . . . .
C3 C 0.35995(10) 0.57513(13) 0.31046(14) 0.0285(5) Uani 1 1 d . . . . .
H3 H 0.377353 0.533458 0.289877 0.034 Uiso 1 1 calc R U . . .
C4 C 0.31717(10) 0.60969(12) 0.27010(13) 0.0265(5) Uani 1 1 d . . . . .
H4 H 0.305612 0.591313 0.222096 0.032 Uiso 1 1 calc R U . . .
C5 C 0.29104(9) 0.67069(11) 0.29884(11) 0.0203(4) Uani 1 1 d . . . . .
C6 C 0.30825(11) 0.69574(14) 0.36993(13) 0.0320(6) Uani 1 1 d . . . . .
H6 H 0.290291 0.736769 0.391103 0.038 Uiso 1 1 calc R U . . .
C7 C 0.35100(11) 0.66186(15) 0.41006(13) 0.0344(6) Uani 1 1 d . . . . .
H7 H 0.362441 0.680227 0.458128 0.041 Uiso 1 1 calc R U . . .
C8 C 0.250000 0.71469(16) 0.250000 0.0189(6) Uani 1 2 d S T P . .
C9 C 0.28675(9) 0.76712(12) 0.20380(12) 0.0232(5) Uani 1 1 d . . . . .
C10 C 0.32961(10) 0.75155(15) 0.15257(13) 0.0330(5) Uani 1 1 d . . . . .
H10 H 0.338874 0.703315 0.140484 0.040 Uiso 1 1 calc R U . . .
C11 C 0.35883(13) 0.8081(2) 0.11916(17) 0.0519(8) Uani 1 1 d . . . . .
H11 H 0.388880 0.798523 0.084445 0.062 Uiso 1 1 calc R U . . .
C12 C 0.34442(16) 0.8789(2) 0.1362(3) 0.0731(12) Uani 1 1 d . . . . .
H12 H 0.364400 0.917035 0.112387 0.088 Uiso 1 1 calc R U . . .
C13 C 0.30151(15) 0.89382(18) 0.1871(3) 0.0666(11) Uani 1 1 d . . . . .
H13 H 0.291708 0.942044 0.198444 0.080 Uiso 1 1 calc R U . . .
C14 C 0.27269(11) 0.83748(13) 0.22167(16) 0.0363(6) Uani 1 1 d . . . . .
O3 O 0.5022(16) 0.63850(17) 0.63065(18) 0.0330(15) Uani 0.5 1 d D . P A -1
C15 C 0.4727(2) 0.6394(4) 0.6866(4) 0.0555(18) Uani 0.5 1 d D . P A -1
H15 H 0.450329 0.598094 0.696832 0.067 Uiso 0.5 1 calc R U P A -1
N1 N 0.4691(3) 0.6957(5) 0.7369(3) 0.086(2) Uani 0.5 1 d D U P A -1
C16 C 0.5080(14) 0.7621(6) 0.7186(7) 0.151(7) Uani 0.5 1 d D U P A -1
H16A H 0.539037 0.764555 0.755735 0.227 Uiso 0.5 1 calc R U P A -1
H16B H 0.485272 0.806122 0.721429 0.227 Uiso 0.5 1 calc R U P A -1
H16C H 0.523802 0.757093 0.667293 0.227 Uiso 0.5 1 calc R U P A -1
C17 C 0.4279(4) 0.6862(8) 0.8037(5) 0.133(5) Uani 0.5 1 d D U P A -1
H17A H 0.391331 0.708639 0.791279 0.200 Uiso 0.5 1 calc R U P A -1
H17B H 0.443851 0.708956 0.849273 0.200 Uiso 0.5 1 calc R U P A -1
H17C H 0.422099 0.635022 0.813424 0.200 Uiso 0.5 1 calc R U P A -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.9619(15) 4_566 ?
Cu1 O2 1.9619(15) 9_666 ?
Cu1 O1 1.9684(16) 12_655 ?
Cu1 O1 1.9684(16) . ?
Cu1 O3 2.142(3) . ?
Cu1 Cu1 2.6302(7) 9_666 ?
O1 C1 1.263(3) . ?
O2 C1 1.263(3) . ?
C1 C2 1.494(3) . ?
C2 C7 1.389(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(3) . ?
C5 C8 1.530(3) . ?
C6 C7 1.381(3) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.537(3) . ?
C8 C9 1.537(3) 7_545 ?
C9 C10 1.381(3) . ?
C9 C14 1.390(3) . ?
C10 C11 1.389(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(4) . ?
C13 H13 0.9500 . ?
C14 C14 1.459(6) 7_545 ?
O3 C15 1.20(2) . ?
C15 N1 1.377(9) . ?
C15 H15 0.9500 . ?
N1 C17 1.531(11) . ?
N1 C16 1.573(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O2 88.18(10) 4_566 9_666 ?
O2 Cu1 O1 168.66(7) 4_566 12_655 ?
O2 Cu1 O1 89.82(7) 9_666 12_655 ?
O2 Cu1 O1 89.82(7) 4_566 . ?
O2 Cu1 O1 168.66(7) 9_666 . ?
O1 Cu1 O1 89.97(10) 12_655 . ?
O2 Cu1 O3 97.5(7) 4_566 . ?
O2 Cu1 O3 95.5(7) 9_666 . ?
O1 Cu1 O3 93.8(7) 12_655 . ?
O1 Cu1 O3 95.8(7) . . ?
O2 Cu1 Cu1 84.15(5) 4_566 9_666 ?
O2 Cu1 Cu1 84.15(5) 9_666 9_666 ?
O1 Cu1 Cu1 84.54(5) 12_655 9_666 ?
O1 Cu1 Cu1 84.54(5) . 9_666 ?
O3 Cu1 Cu1 178.3(8) . 9_666 ?
C1 O1 Cu1 122.63(15) . . ?
C1 O2 Cu1 123.38(14) . 9_666 ?
O1 C1 O2 125.3(2) . . ?
O1 C1 C2 117.5(2) . . ?
O2 C1 C2 117.2(2) . . ?
C7 C2 C3 118.7(2) . . ?
C7 C2 C1 120.6(2) . . ?
C3 C2 C1 120.8(2) . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 118.2(2) . . ?
C4 C5 C8 120.99(18) . . ?
C6 C5 C8 120.37(19) . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 120.7(2) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C5 C8 C5 115.1(2) . 7_545 ?
C5 C8 C9 106.47(11) . . ?
C5 C8 C9 113.57(11) 7_545 . ?
C5 C8 C9 113.57(11) . 7_545 ?
C5 C8 C9 106.46(11) 7_545 7_545 ?
C9 C8 C9 100.9(2) . 7_545 ?
C10 C9 C14 121.3(2) . . ?
C10 C9 C8 128.3(2) . . ?
C14 C9 C8 110.4(2) . . ?
C9 C10 C11 118.4(3) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C9 C14 C13 120.0(3) . . ?
C9 C14 C14 109.14(14) . 7_545 ?
C13 C14 C14 130.9(2) . 7_545 ?
C15 O3 Cu1 122.3(14) . . ?
O3 C15 N1 124.8(9) . . ?
O3 C15 H15 117.6 . . ?
N1 C15 H15 117.6 . . ?
C15 N1 C17 116.3(9) . . ?
C15 N1 C16 115.7(7) . . ?
C17 N1 C16 128.0(9) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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
Cu1 O1 C1 O2 -0.6(3) . . . . ?
Cu1 O1 C1 C2 178.53(15) . . . . ?
Cu1 O2 C1 O1 1.8(3) 9_666 . . . ?
Cu1 O2 C1 C2 -177.32(15) 9_666 . . . ?
O1 C1 C2 C7 -6.1(3) . . . . ?
O2 C1 C2 C7 173.1(2) . . . . ?
O1 C1 C2 C3 174.1(2) . . . . ?
O2 C1 C2 C3 -6.7(3) . . . . ?
C7 C2 C3 C4 0.6(4) . . . . ?
C1 C2 C3 C4 -179.7(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C3 C4 C5 C8 171.4(2) . . . . ?
C4 C5 C6 C7 1.4(4) . . . . ?
C8 C5 C6 C7 -171.0(2) . . . . ?
C5 C6 C7 C2 -0.9(4) . . . . ?
C3 C2 C7 C6 -0.1(4) . . . . ?
C1 C2 C7 C6 -179.9(2) . . . . ?
C4 C5 C8 C5 41.29(17) . . . 7_545 ?
C6 C5 C8 C5 -146.5(2) . . . 7_545 ?
C4 C5 C8 C9 -85.5(3) . . . . ?
C6 C5 C8 C9 86.8(2) . . . . ?
C4 C5 C8 C9 164.4(2) . . . 7_545 ?
C6 C5 C8 C9 -23.4(3) . . . 7_545 ?
C5 C8 C9 C10 59.4(3) . . . . ?
C5 C8 C9 C10 -68.3(3) 7_545 . . . ?
C9 C8 C9 C10 178.2(3) 7_545 . . . ?
C5 C8 C9 C14 -118.7(2) . . . . ?
C5 C8 C9 C14 113.6(2) 7_545 . . . ?
C9 C8 C9 C14 0.11(13) 7_545 . . . ?
C14 C9 C10 C11 0.3(4) . . . . ?
C8 C9 C10 C11 -177.7(2) . . . . ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C10 C11 C12 C13 0.9(6) . . . . ?
C11 C12 C13 C14 0.2(6) . . . . ?
C10 C9 C14 C13 0.8(4) . . . . ?
C8 C9 C14 C13 179.0(3) . . . . ?
C10 C9 C14 C14 -178.5(2) . . . 7_545 ?
C8 C9 C14 C14 -0.3(3) . . . 7_545 ?
C12 C13 C14 C9 -1.0(5) . . . . ?
C12 C13 C14 C14 178.1(4) . . . 7_545 ?
Cu1 O3 C15 N1 -174.6(9) . . . . ?
O3 C15 N1 C17 178.8(17) . . . . ?
O3 C15 N1 C16 -1(2) . . . . ?

_refine_diff_density_max         0.656
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.072


