# 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. 
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data_zghy1_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2122110'
loop_
_audit_author_name
_audit_author_address
GaoQian
;Ocean University of China
China
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_audit_creation_date             2021-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H9 Cd2 O13'
_chemical_formula_sum            'C17 H9 Cd2 O13'
_chemical_formula_weight         646.04
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0673(5)
_cell_length_b                   12.1755(6)
_cell_length_c                   12.6195(6)
_cell_angle_alpha                65.462(2)
_cell_angle_beta                 87.164(2)
_cell_angle_gamma                73.987(2)
_cell_volume                     1348.78(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3417
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.194
_cell_measurement_theta_min      2.420
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    1.629
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1173 before and 0.0644 after correction. The Ratio of minimum to maximum transmission is 0.8986. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.1063
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14546
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.332
_diffrn_reflns_theta_min         1.916
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3457
_reflns_number_total             5375
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.561
_refine_diff_density_min         -2.573
_refine_diff_density_rms         0.270
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5375
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1272P)²+1.9612P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1865
_refine_ls_wR_factor_ref         0.2321
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O13) \\sim Ueq, Uanis(O12) \\sim Ueq, Uanis(O11) \\sim Ueq, Uanis(O10)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: O10(0.5) O11(0.5) O12(0.5) O13(0.5)
4.a Rotating group:
 O15(H15A,H15B), O14(H14A,H14B)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C14(H14), C6(H6), C8(H8)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cd2 Cd -0.03005(6) 0.33845(7) 0.02751(6) 0.0195(2) Uani 1 1 d . . . . .
Cd1 Cd 0.12842(7) 0.50101(8) 0.69498(6) 0.0298(3) Uani 1 1 d . . . . .
O8 O 0.0556(7) 1.1446(7) 0.0238(6) 0.0311(17) Uani 1 1 d . . . . .
O2 O 0.1259(6) 0.4150(7) 0.0620(6) 0.0233(16) Uani 1 1 d . . . . .
O4 O 0.0497(6) 0.5856(7) 0.1711(6) 0.0244(16) Uani 1 1 d . . . . .
O5 O 0.3220(6) 0.5578(6) 0.3254(5) 0.0207(15) Uani 1 1 d . . . . .
O9 O 0.0590(7) 1.1405(7) 0.1989(6) 0.0293(17) Uani 1 1 d . . . . .
O7 O 0.7580(6) 0.3315(7) 0.0770(6) 0.0257(16) Uani 1 1 d . . . . .
O6 O 0.8040(7) 0.4217(7) 0.1865(6) 0.0286(17) Uani 1 1 d . . . . .
O1 O 0.3063(7) 0.2687(7) 0.0435(6) 0.0307(17) Uani 1 1 d . . . . .
O3 O 0.1049(7) 0.3966(7) 0.3181(6) 0.0298(18) Uani 1 1 d . . . . .
O15 O 0.2838(8) 0.3182(7) 0.8110(7) 0.0368(19) Uani 1 1 d . . . . .
H15A H 0.366974 0.308659 0.779119 0.055 Uiso 1 1 d GR . . . .
H15B H 0.259009 0.249850 0.815614 0.055 Uiso 1 1 d GR . . . .
C17 C 0.0849(10) 1.0857(11) 0.1341(9) 0.026(2) Uani 1 1 d . . . . .
C12 C 0.2019(10) 0.8870(10) 0.1093(9) 0.027(2) Uani 1 1 d . . . . .
H12 H 0.193901 0.934571 0.027034 0.032 Uiso 1 1 calc R . . . .
C5 C 0.3747(10) 0.5013(9) 0.2520(8) 0.018(2) Uani 1 1 d . . . . .
O14 O 0.0765(9) 0.3725(10) 0.6223(9) 0.055(3) Uani 1 1 d . . . . .
H14A H 0.111865 0.292954 0.671058 0.082 Uiso 1 1 d GR . . . .
H14B H 0.118889 0.379103 0.557836 0.082 Uiso 1 1 d GR . . . .
C1 C 0.2547(9) 0.3531(10) 0.0779(8) 0.021(2) Uani 1 1 d . . . . .
C10 C 0.2679(9) 0.6887(9) 0.2741(8) 0.017(2) Uani 1 1 d . . . . .
C7 C 0.5723(9) 0.4089(9) 0.1703(8) 0.018(2) Uani 1 1 d . . . . .
C11 C 0.2628(11) 0.7603(10) 0.1548(9) 0.028(2) Uani 1 1 d . . . . .
H11 H 0.301693 0.721154 0.104731 0.034 Uiso 1 1 calc R . . . .
C3 C 0.2888(9) 0.4561(10) 0.2044(8) 0.021(2) Uani 1 1 d . . . . .
C2 C 0.3448(9) 0.3932(8) 0.1376(8) 0.0157(19) Uani 1 1 d . . . . .
C9 C 0.7224(9) 0.3847(9) 0.1457(8) 0.020(2) Uani 1 1 d . . . . .
C13 C 0.1504(10) 0.9490(10) 0.1828(8) 0.026(2) Uani 1 1 d . . . . .
C14 C 0.1550(10) 0.8723(11) 0.3023(9) 0.030(3) Uani 1 1 d . . . . .
H14 H 0.115674 0.910862 0.352712 0.036 Uiso 1 1 calc R . . . .
C15 C 0.2135(9) 0.7440(9) 0.3506(9) 0.022(2) Uani 1 1 d . . . . .
C6 C 0.4844(10) 0.3669(10) 0.1214(8) 0.025(2) Uani 1 1 d . . . . .
H6 H 0.521684 0.320278 0.077003 0.031 Uiso 1 1 calc R . . . .
C4 C 0.1380(10) 0.4785(11) 0.2336(9) 0.026(2) Uani 1 1 d . . . . .
C8 C 0.5148(10) 0.4762(10) 0.2360(9) 0.026(2) Uani 1 1 d . . . . .
H8 H 0.572375 0.504946 0.269981 0.031 Uiso 1 1 calc R . . . .
C16 C 0.2087(12) 0.6678(11) 0.4789(10) 0.037(3) Uani 1 1 d . . . . .
O10 O 0.2769(18) 0.7083(17) 0.5396(14) 0.045(4) Uani 0.5 1 d . U P A 2
O11 O 0.0859(19) 0.6976(18) 0.5210(16) 0.055(5) Uani 0.5 1 d . U P A 1
O12 O 0.1584(16) 0.5925(17) 0.5139(14) 0.037(4) Uani 0.5 1 d . U P A 2
O13 O 0.2883(18) 0.5724(18) 0.5381(16) 0.053(5) Uani 0.5 1 d . 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
Cd2 O8 2.299(8) 1_545 ?
Cd2 O2 2.176(7) . ?
Cd2 O2 2.629(7) 2_565 ?
Cd2 O4 2.280(7) 2_565 ?
Cd2 O9 2.442(7) 1_545 ?
Cd2 O7 2.208(6) 1_455 ?
Cd2 C17 2.715(12) 1_545 ?
Cd1 O4 2.539(7) 2_566 ?
Cd1 O6 2.282(7) 2_666 ?
Cd1 O3 2.313(7) 2_566 ?
Cd1 O15 2.268(7) . ?
Cd1 O14 2.292(10) . ?
Cd1 O11 2.428(19) . ?
Cd1 O12 2.134(16) . ?
Cd1 O13 2.508(18) . ?
O8 C17 1.278(12) . ?
O2 C1 1.286(11) . ?
O4 C4 1.299(12) . ?
O5 C5 1.375(12) . ?
O5 C10 1.398(11) . ?
O9 C17 1.232(13) . ?
O7 C9 1.267(12) . ?
O6 C9 1.258(12) . ?
O1 C1 1.253(12) . ?
O3 C4 1.228(12) . ?
O15 H15A 0.9098 . ?
O15 H15B 0.9114 . ?
C17 C13 1.473(15) . ?
C12 H12 0.9500 . ?
C12 C11 1.365(14) . ?
C12 C13 1.420(15) . ?
C5 C3 1.415(14) . ?
C5 C8 1.381(13) . ?
O14 H14A 0.8833 . ?
O14 H14B 0.8835 . ?
C1 C2 1.498(13) . ?
C10 C11 1.386(13) . ?
C10 C15 1.403(14) . ?
C7 C9 1.501(12) . ?
C7 C6 1.412(14) . ?
C7 C8 1.396(14) . ?
C11 H11 0.9500 . ?
C3 C2 1.366(14) . ?
C3 C4 1.521(13) . ?
C2 C6 1.377(13) . ?
C13 C14 1.401(14) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(14) . ?
C15 C16 1.501(15) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C16 O10 1.36(2) . ?
C16 O11 1.34(2) . ?
C16 O12 1.091(19) . ?
C16 O13 1.17(2) . ?

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
O8 Cd2 O2 156.0(2) 1_545 2_565 ?
O8 Cd2 O9 55.0(2) 1_545 1_545 ?
O8 Cd2 C17 28.0(3) 1_545 1_545 ?
O2 Cd2 O8 114.8(3) . 1_545 ?
O2 Cd2 O2 71.2(2) . 2_565 ?
O2 Cd2 O4 103.9(2) . 2_565 ?
O2 Cd2 O9 91.3(3) . 1_545 ?
O2 Cd2 O7 137.0(3) . 1_455 ?
O2 Cd2 C17 174.6(2) 2_565 1_545 ?
O2 Cd2 C17 103.8(3) . 1_545 ?
O4 Cd2 O8 85.1(3) 2_565 1_545 ?
O4 Cd2 O2 70.9(2) 2_565 2_565 ?
O4 Cd2 O9 139.9(3) 2_565 1_545 ?
O4 Cd2 C17 113.0(3) 2_565 1_545 ?
O9 Cd2 O2 148.7(2) 1_545 2_565 ?
O9 Cd2 C17 27.0(3) 1_545 1_545 ?
O7 Cd2 O8 100.0(3) 1_455 1_545 ?
O7 Cd2 O2 87.4(2) 1_455 2_565 ?
O7 Cd2 O4 103.5(2) 1_455 2_565 ?
O7 Cd2 O9 88.5(2) 1_455 1_545 ?
O7 Cd2 C17 95.1(3) 1_455 1_545 ?
O6 Cd1 O4 94.1(2) 2_666 2_566 ?
O6 Cd1 O3 95.6(3) 2_666 2_566 ?
O6 Cd1 O14 164.0(3) 2_666 . ?
O6 Cd1 O11 94.8(5) 2_666 . ?
O6 Cd1 O13 96.5(5) 2_666 . ?
O3 Cd1 O4 54.0(2) 2_566 2_566 ?
O3 Cd1 O11 73.3(5) 2_566 . ?
O3 Cd1 O13 124.0(4) 2_566 . ?
O15 Cd1 O4 85.4(2) . 2_566 ?
O15 Cd1 O6 84.4(3) . 2_666 ?
O15 Cd1 O3 139.4(3) . 2_566 ?
O15 Cd1 O14 81.6(3) . . ?
O15 Cd1 O11 147.3(5) . . ?
O15 Cd1 O13 96.1(5) . . ?
O14 Cd1 O4 77.0(3) . 2_566 ?
O14 Cd1 O3 89.9(3) . 2_566 ?
O14 Cd1 O11 101.2(6) . . ?
O14 Cd1 O13 92.7(5) . . ?
O11 Cd1 O4 127.2(5) . 2_566 ?
O11 Cd1 O13 51.3(6) . . ?
O12 Cd1 O15 120.0(5) . . ?
O12 Cd1 O14 78.1(5) . . ?
O13 Cd1 O4 169.3(5) . 2_566 ?
C17 O8 Cd2 94.4(7) . 1_565 ?
Cd2 O2 Cd2 108.8(2) . 2_565 ?
C1 O2 Cd2 120.3(6) . . ?
C1 O2 Cd2 125.1(6) . 2_565 ?
Cd2 O4 Cd1 124.8(3) 2_565 2_566 ?
C4 O4 Cd2 120.8(6) . 2_565 ?
C4 O4 Cd1 85.8(6) . 2_566 ?
C5 O5 C10 116.9(7) . . ?
C17 O9 Cd2 88.9(6) . 1_565 ?
C9 O7 Cd2 109.0(6) . 1_655 ?
C9 O6 Cd1 155.4(6) . 2_666 ?
C4 O3 Cd1 98.0(6) . 2_566 ?
Cd1 O15 H15A 111.2 . . ?
Cd1 O15 H15B 111.8 . . ?
H15A O15 H15B 102.3 . . ?
O8 C17 Cd2 57.6(6) . 1_565 ?
O8 C17 C13 118.1(9) . . ?
O9 C17 Cd2 64.1(6) . 1_565 ?
O9 C17 O8 121.7(11) . . ?
O9 C17 C13 120.2(9) . . ?
C13 C17 Cd2 175.5(7) . 1_565 ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.1(9) . . ?
C13 C12 H12 119.4 . . ?
O5 C5 C3 119.8(8) . . ?
O5 C5 C8 119.6(9) . . ?
C8 C5 C3 120.2(9) . . ?
Cd1 O14 H14A 109.8 . . ?
Cd1 O14 H14B 110.2 . . ?
H14A O14 H14B 103.8 . . ?
O2 C1 C2 114.8(9) . . ?
O1 C1 O2 124.5(9) . . ?
O1 C1 C2 120.6(8) . . ?
O5 C10 C15 115.8(8) . . ?
C11 C10 O5 122.8(8) . . ?
C11 C10 C15 121.4(9) . . ?
C6 C7 C9 119.0(9) . . ?
C8 C7 C9 122.4(9) . . ?
C8 C7 C6 118.6(9) . . ?
C12 C11 C10 120.0(10) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C5 C3 C4 117.2(9) . . ?
C2 C3 C5 119.1(8) . . ?
C2 C3 C4 123.7(9) . . ?
C3 C2 C1 120.5(8) . . ?
C3 C2 C6 121.3(9) . . ?
C6 C2 C1 118.2(9) . . ?
O7 C9 C7 115.6(8) . . ?
O6 C9 O7 123.2(8) . . ?
O6 C9 C7 121.0(9) . . ?
C12 C13 C17 121.3(9) . . ?
C14 C13 C17 121.9(10) . . ?
C14 C13 C12 116.6(10) . . ?
C13 C14 H14 118.3 . . ?
C15 C14 C13 123.5(11) . . ?
C15 C14 H14 118.3 . . ?
C10 C15 C16 122.5(9) . . ?
C14 C15 C10 117.3(9) . . ?
C14 C15 C16 120.1(10) . . ?
C7 C6 H6 119.8 . . ?
C2 C6 C7 120.3(10) . . ?
C2 C6 H6 119.8 . . ?
O4 C4 C3 118.9(9) . . ?
O3 C4 O4 122.2(9) . . ?
O3 C4 C3 118.8(9) . . ?
C5 C8 C7 120.4(10) . . ?
C5 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
O10 C16 C15 108.7(12) . . ?
O11 C16 C15 114.5(11) . . ?
O12 C16 C15 123.5(15) . . ?
O12 C16 O10 127.7(16) . . ?
O13 C16 C15 126.8(13) . . ?
O13 C16 O11 116.8(16) . . ?
C16 O11 Cd1 95.4(11) . . ?
C16 O12 Cd1 123.3(14) . . ?
C16 O13 Cd1 96.2(12) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 5 0 9.250
-1 -4 1 8.280
0 0 1 1.779
0 1 1 1.996
0 3 1 5.264
0 4 1 7.122
1 5 1 8.652
0 -4 2 9.751
0 2 2 3.994
0 3 2 5.353
0 4 2 6.985
0 5 2 8.744
0 2 3 5.110
0 3 4 7.048
0 4 5 9.025
0 5 5 10.028

_platon_squeeze_details          
;
TITL zghy1_0m_a.res in P-1
CELL   10.0673   12.1755   12.6195     65.46     87.16     73.99
SPGR P-1
# Solvent Accessible Volume =       494
# Electrons Found in S.A.V. =       298
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.849 0.855 0.184 !      11.18 eA-3
C102 0.743 0.078 0.201 !       9.62 eA-3
C103 0.787 0.061 0.422 !       6.18 eA-3
Q104 0.064 0.147 0.410 !       5.92 eA-3
C105 0.472 0.052 0.232 !       4.93 eA-3
C106 0.477 0.847 0.437 !       4.73 eA-3
C107 0.451 0.154 0.454 !       4.30 eA-3
C108 0.571 0.718 0.440 !       3.59 eA-3
C109 0.365 0.031 0.504 !       3.43 eA-3
Q110 0.533 0.655 0.467 !       3.20 eA-3
Q111 0.507 0.050 0.093 !       3.00 eA-3
Q112 0.497 0.047 0.153 !       2.86 eA-3
Q113 0.229 0.158 0.360 !       2.74 eA-3
C114 0.466 0.889 0.477 !       2.69 eA-3
C115 0.793 0.964 0.487 !       2.69 eA-3
Q116 0.895 0.098 0.377 !       2.48 eA-3
Q117 0.427 0.141 0.151 !       2.46 eA-3
Q118 0.587 0.159 0.427 !       2.39 eA-3
Q119 0.851 0.436 0.306 !       2.29 eA-3
Q120 0.812 0.156 0.375 !       2.25 eA-3
C121 0.707 0.984 0.418 !       2.20 eA-3
C122 0.502 1.002 0.028 !       2.18 eA-3
Q123 0.026 0.312 0.048 !       2.18 eA-3
Q124 0.732 0.124 0.444 !       2.15 eA-3
C125 0.709 0.029 0.487 !       2.15 eA-3
C126 0.542 0.798 0.390 !       2.14 eA-3
Q127 0.906 0.377 0.452 !       2.13 eA-3
Q128 0.521 0.283 0.483 !       2.11 eA-3
Q129 0.270 0.266 0.498 !       2.10 eA-3
C130 0.220 0.971 0.468 !       2.10 eA-3
Q131 0.418 0.251 0.385 !       2.06 eA-3
C132 0.344 0.137 0.485 !       2.00 eA-3
C133 0.521 0.097 0.441 !       1.99 eA-3
C134 0.472 0.982 0.472 !       1.99 eA-3
Q135 0.908 0.105 0.451 !       1.99 eA-3
Q136 0.074 0.221 0.041 !       1.97 eA-3
C137 0.398 0.967 0.470 !       1.95 eA-3
Q138 0.082 0.035 0.425 !       1.94 eA-3
C139 0.340 0.046 0.405 !       1.93 eA-3
C140 0.537 0.965 0.310 !       1.92 eA-3
C141 0.550 0.921 0.467 !       1.89 eA-3
C142 0.812 0.907 0.437 !       1.89 eA-3
C143 0.430 0.252 0.467 !       1.87 eA-3
Q144 0.400 0.346 0.473 !       1.82 eA-3
C145 0.511 0.869 0.282 !       1.79 eA-3
Q146 0.996 0.409 0.014 !       1.79 eA-3
C147 0.562 0.091 0.167 !       1.77 eA-3
C148 0.778 0.064 0.294 !       1.76 eA-3
C149 0.492 0.949 0.248 !       1.75 eA-3
C150 0.726 0.937 0.299 !       1.75 eA-3
Q151 0.920 0.192 0.366 !       1.74 eA-3
C152 0.320 0.125 0.425 !       1.74 eA-3
C153 0.412 0.983 0.316 !       1.73 eA-3
Q154 0.245 0.858 0.490 !       1.72 eA-3
C155 0.619 0.057 0.362 !       1.71 eA-3
Q156 0.898 0.974 0.219 !       1.70 eA-3
Q157 0.101 0.216 0.437 !       1.70 eA-3
C158 0.855 0.969 0.434 !       1.70 eA-3
Q159 0.678 0.033 0.085 !       1.70 eA-3
C160 0.563 0.860 0.361 !       1.69 eA-3
Q161 0.845 0.876 0.019 !       1.69 eA-3
Q162 0.078 0.144 0.343 !       1.68 eA-3
Q163 0.748 0.033 0.016 !       1.68 eA-3
C164 0.784 0.969 0.340 !       1.68 eA-3
Q165 0.498 0.844 0.217 !       1.68 eA-3
Q166 0.412 0.029 0.076 !       1.68 eA-3
C167 0.630 0.751 0.467 !       1.67 eA-3
C168 0.273 0.109 0.436 !       1.67 eA-3
Q169 0.247 0.017 0.390 !       1.66 eA-3
C170 0.701 1.001 0.202 !       1.65 eA-3
Q171 0.770 0.780 0.434 !       1.64 eA-3
Q172 0.875 0.782 0.036 !       1.64 eA-3
C173 0.810 0.974 0.254 !       1.64 eA-3
Q174 0.097 0.921 0.372 !       1.60 eA-3
Q175 0.845 0.935 0.108 !       1.60 eA-3
Q176 0.682 0.205 0.356 !       1.59 eA-3
Q177 0.780 0.794 0.164 !       1.59 eA-3
Q178 0.961 0.082 0.312 !       1.58 eA-3
Q179 0.240 0.185 0.279 !       1.58 eA-3
C180 0.827 0.962 0.169 !       1.58 eA-3
Q181 1.007 0.018 0.425 !       1.57 eA-3
Q182 0.508 0.207 0.368 !       1.57 eA-3
C183 0.364 0.031 0.360 !       1.57 eA-3
Q184 0.403 0.958 0.235 !       1.57 eA-3
Q185 0.104 0.922 0.331 !       1.56 eA-3
C186 0.502 0.988 0.371 !       1.55 eA-3
Q187 0.891 0.158 0.425 !       1.55 eA-3
Q188 0.875 0.269 0.054 !       1.55 eA-3
Q189 0.171 0.236 0.471 !       1.55 eA-3
Q190 0.217 0.185 0.434 !       1.54 eA-3
Q191 0.284 0.277 0.067 !       1.54 eA-3
C192 0.622 0.957 0.425 !       1.53 eA-3
Q193 0.047 0.905 0.408 !       1.53 eA-3
Q194 0.939 0.207 0.439 !       1.51 eA-3
Q195 0.297 0.054 0.313 !       1.51 eA-3
Q196 0.255 0.216 0.128 !       1.50 eA-3
Q197 0.472 0.161 0.078 !       1.50 eA-3
C198 0.472 0.939 0.188 !       1.50 eA-3
Q199 0.886 0.067 0.305 !       1.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.075 0.000 0.487 497 299 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_gq1_0m
_database_code_depnum_ccdc_archive 'CCDC 2130924'
loop_
_audit_author_name
_audit_author_address
'Gao Qian'
;Ocean University of China
China
;
_audit_update_record             
;
2021-12-26 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_audit_creation_date             2021-12-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C92 H60 Cd6 N12 O32), 4(H2 O), 2(C4 H8 O2)'
_chemical_formula_sum            'C54 H54 Cd3 N6 O24'
_chemical_formula_weight         1508.23
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8343(2)
_cell_length_b                   18.3219(4)
_cell_length_c                   13.3714(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.2600(10)
_cell_angle_gamma                90
_cell_volume                     2887.07(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.388
_cell_measurement_theta_min      2.655
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0662 before and 0.0546 after correction. The Ratio of minimum to maximum transmission is 0.8831. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26540
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.402
_diffrn_reflns_theta_min         2.055
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4863
_reflns_number_total             5823
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.822
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         5823
_refine_ls_number_restraints     502
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+6.9471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0804
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O12) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C28) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.01
Uanis(O11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H24A(0.5) H24B(0.5) H24C(0.5) H24D(0.5) O12(0.5) C29(0.5)
 H29A(0.5) H29B(0.5) C28(0.5) H28A(0.5) H28B(0.5) C26(0.5) H26A(0.5) H26B(0.5)
 O11(0.5) C25(0.5) H25A(0.5) H25B(0.5) C30(0.5) H30A(0.5) H30B(0.5) C27(0.5)
 H27A(0.5) H27B(0.5)
5.a Free rotating group:
 O10(H10A,H10B), O9(H9A,H9B)
5.b Rotating group:
 O8(H8A,H8B)
5.c Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C24(H24C,H24D), C29(H29A,H29B), C28(H28A,H28B), C26(H26A,
 H26B), C25(H25A,H25B), C30(H30A,H30B), C27(H27A,H27B)
5.d Aromatic/amide H refined with riding coordinates:
 C10(H10), C8(H8), C3(H3), C6(H6), C12(H12), C20(H20), C22(H22), C11(H11),
 C19(H19), C15(H15), C23(H23), C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cd1 Cd 1.000000 0.500000 1.000000 0.01789(9) Uani 1 2 d S TU P . .
Cd2 Cd 0.67147(2) 0.58216(2) 0.11058(2) 0.01727(8) Uani 1 1 d . U . . .
O1 O 0.8181(2) 0.54418(13) 1.01096(18) 0.0208(5) Uani 1 1 d . U . . .
O2 O 0.6422(2) 0.52953(13) 0.94366(19) 0.0231(5) Uani 1 1 d . U . . .
O7 O 0.7705(2) 0.54095(13) 0.2497(2) 0.0247(6) Uani 1 1 d . U . . .
O3 O 0.9362(2) 0.45015(14) 0.58513(18) 0.0221(5) Uani 1 1 d . U . . .
O6 O 0.6505(2) 0.45554(14) 0.19180(19) 0.0266(6) Uani 1 1 d . U . . .
O8 O 0.4873(2) 0.58375(15) 0.1361(2) 0.0310(6) Uani 1 1 d . U . . .
H8A H 0.462359 0.628573 0.131821 0.047 Uiso 1 1 d GR . . . .
H8B H 0.479124 0.570980 0.197848 0.047 Uiso 1 1 d GR . . . .
O4 O 0.8470(2) 0.19188(14) 0.4793(2) 0.0309(6) Uani 1 1 d . U . . .
N3 N 0.9036(2) 0.49411(15) 0.8413(2) 0.0166(6) Uani 1 1 d . U . . .
O5 O 0.7774(3) 0.19977(14) 0.3222(2) 0.0377(7) Uani 1 1 d . U . . .
N2 N 0.9241(3) 0.26491(16) 1.0405(2) 0.0261(7) Uani 1 1 d . U . . .
C5 C 0.8097(3) 0.22889(19) 0.4049(3) 0.0206(7) Uani 1 1 d . U . . .
N1 N 0.9356(3) 0.38415(17) 1.0269(2) 0.0262(7) Uani 1 1 d . U . . .
C14 C 0.7473(3) 0.52771(18) 0.9369(3) 0.0190(7) Uani 1 1 d . U . . .
C4 C 0.8104(3) 0.31110(18) 0.4133(3) 0.0182(7) Uani 1 1 d . U . . .
C10 C 0.9470(3) 0.47525(18) 0.7566(3) 0.0180(7) Uani 1 1 d . U . . .
H10 H 1.026320 0.466980 0.757649 0.022 Uiso 1 1 calc R . . . .
C8 C 0.8314(3) 0.46214(18) 0.4241(3) 0.0184(7) Uani 1 1 d . U . . .
H8 H 0.841022 0.513583 0.427406 0.022 Uiso 1 1 calc R . . . .
C2 C 0.7743(3) 0.42996(18) 0.3401(3) 0.0176(7) Uani 1 1 d . U . . .
C13 C 0.7910(3) 0.50548(18) 0.8399(3) 0.0172(7) Uani 1 1 d . U . . .
O10 O 1.0312(3) 0.2991(2) 0.7531(3) 0.0549(9) Uani 1 1 d . U . . .
H10A H 1.101284 0.313156 0.765422 0.082 Uiso 1 1 d G . . . .
H10B H 1.028651 0.260152 0.715769 0.082 Uiso 1 1 d G . . . .
C7 C 0.8737(3) 0.41854(19) 0.5023(3) 0.0193(7) Uani 1 1 d . U . . .
C21 C 0.9893(3) 0.03976(19) 1.0063(3) 0.0201(7) Uani 1 1 d . U . . .
C3 C 0.7633(3) 0.35426(18) 0.3344(3) 0.0181(7) Uani 1 1 d . U . . .
H3 H 0.723877 0.332243 0.277087 0.022 Uiso 1 1 calc R . . . .
C1 C 0.7278(3) 0.47785(19) 0.2545(3) 0.0192(7) Uani 1 1 d . U . . .
C9 C 0.8793(3) 0.46733(18) 0.6668(3) 0.0182(7) Uani 1 1 d . U . . .
C6 C 0.8644(3) 0.34343(19) 0.4988(3) 0.0196(7) Uani 1 1 d . U . . .
H6 H 0.894233 0.314374 0.553856 0.024 Uiso 1 1 calc R . . . .
O9 O 1.0221(4) 0.1722(2) 0.6432(4) 0.0914(17) Uani 1 1 d . U . . .
H9A H 0.965457 0.162912 0.598922 0.137 Uiso 1 1 d G . . . .
H9B H 1.046004 0.129468 0.664172 0.137 Uiso 1 1 d G . . . .
C12 C 0.7200(3) 0.4985(2) 0.7526(3) 0.0248(8) Uani 1 1 d . U . . .
H12 H 0.640946 0.507342 0.753357 0.030 Uiso 1 1 calc R . . . .
C18 C 0.9478(3) 0.18856(19) 1.0286(3) 0.0219(8) Uani 1 1 d . U . . .
C20 C 1.0037(3) 0.0894(2) 0.9292(3) 0.0281(9) Uani 1 1 d . U . . .
H20 H 1.028250 0.072193 0.867762 0.034 Uiso 1 1 calc R . . . .
C22 C 0.9535(4) 0.0678(2) 1.0947(3) 0.0313(9) Uani 1 1 d . U . . .
H22 H 0.942723 0.035436 1.148490 0.038 Uiso 1 1 calc R . . . .
C11 C 0.7638(3) 0.4785(2) 0.6640(3) 0.0271(8) Uani 1 1 d . U . . .
H11 H 0.715946 0.472654 0.603438 0.033 Uiso 1 1 calc R . . . .
O13 O 0.6410(4) 0.29406(19) 0.8421(4) 0.0809(14) Uani 1 1 d . U . . .
C19 C 0.9829(3) 0.1631(2) 0.9402(3) 0.0296(9) Uani 1 1 d . U . . .
H19 H 0.992900 0.195986 0.886772 0.035 Uiso 1 1 calc R . . . .
C15 C 0.9797(3) 0.3220(2) 1.0030(3) 0.0270(8) Uani 1 1 d . U . . .
H15 H 1.042783 0.317289 0.964315 0.032 Uiso 1 1 calc R . . . .
C23 C 0.9333(4) 0.1411(2) 1.1063(3) 0.0387(11) Uani 1 1 d . U . . .
H23 H 0.909436 0.158929 1.167653 0.046 Uiso 1 1 calc R . . . .
C16 C 0.8463(5) 0.3672(2) 1.0790(4) 0.0628(17) Uani 1 1 d . U . . .
H16 H 0.796747 0.401581 1.105315 0.075 Uiso 1 1 calc R . . . .
C17 C 0.8383(5) 0.2940(3) 1.0880(5) 0.072(2) Uani 1 1 d . U . . .
H17 H 0.783156 0.267973 1.121106 0.086 Uiso 1 1 calc R . . . .
C24 C 0.6223(5) 0.2324(3) 0.8916(5) 0.0700(16) Uani 1 1 d . U . . .
H24A H 0.565264 0.238896 0.940615 0.084 Uiso 0.5 1 calc R . . A 1
H24B H 0.692985 0.211768 0.925751 0.084 Uiso 0.5 1 calc R . . A 1
H24C H 0.673934 0.234277 0.954182 0.084 Uiso 0.5 1 calc R . . B 2
H24D H 0.544433 0.236742 0.912419 0.084 Uiso 0.5 1 calc R . . B 2
O12 O 0.6563(8) 0.1718(5) 0.7291(8) 0.062(2) Uani 0.5 1 d . U . C 1
C29 C 0.7451(10) 0.2843(8) 0.7961(9) 0.041(3) Uani 0.5 1 d . U . C 1
H29A H 0.801480 0.256774 0.840517 0.049 Uiso 0.5 1 calc R . . C 1
H29B H 0.778127 0.331770 0.778729 0.049 Uiso 0.5 1 calc R . . C 1
C28 C 0.7064(13) 0.2410(8) 0.7029(11) 0.053(3) Uani 0.5 1 d . U . C 1
H28A H 0.649763 0.269754 0.660345 0.063 Uiso 0.5 1 calc R . . C 1
H28B H 0.771967 0.231712 0.663797 0.063 Uiso 0.5 1 calc R . . C 1
C26 C 0.5727(10) 0.1827(7) 0.7926(10) 0.059(3) Uani 0.5 1 d . U . C 1
H26A H 0.545568 0.135026 0.815632 0.071 Uiso 0.5 1 calc R . . C 1
H26B H 0.507648 0.208260 0.756110 0.071 Uiso 0.5 1 calc R . . C 1
O11 O 0.7147(8) 0.1583(4) 0.7912(8) 0.073(2) Uani 0.5 1 d . U . C 2
C25 C 0.6300(14) 0.1663(7) 0.8576(12) 0.084(4) Uani 0.5 1 d . U . C 2
H25A H 0.556017 0.152083 0.822562 0.101 Uiso 0.5 1 calc R . . C 2
H25B H 0.646447 0.132670 0.915006 0.101 Uiso 0.5 1 calc R . . C 2
C30 C 0.7096(13) 0.2851(8) 0.7549(12) 0.062(4) Uani 0.5 1 d . U . C 2
H30A H 0.789899 0.297051 0.775859 0.074 Uiso 0.5 1 calc R . . C 2
H30B H 0.682022 0.319536 0.701061 0.074 Uiso 0.5 1 calc R . . C 2
C27 C 0.7020(16) 0.2073(9) 0.7142(12) 0.069(4) Uani 0.5 1 d . U . C 2
H27A H 0.627507 0.199908 0.675518 0.082 Uiso 0.5 1 calc R . . C 2
H27B H 0.761989 0.199409 0.668389 0.082 Uiso 0.5 1 calc R . . C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.318(2) . ?
Cd1 O1 2.318(2) 3_767 ?
Cd1 N3 2.317(3) . ?
Cd1 N3 2.317(3) 3_767 ?
Cd1 N1 2.295(3) . ?
Cd1 N1 2.295(3) 3_767 ?
Cd2 O1 2.386(2) 1_554 ?
Cd2 O2 2.427(2) 1_554 ?
Cd2 O7 2.237(2) . ?
Cd2 O6 2.583(3) . ?
Cd2 O8 2.237(3) . ?
Cd2 O4 2.342(3) 2_655 ?
Cd2 O5 2.391(3) 2_655 ?
Cd2 C5 2.707(3) 2_655 ?
Cd2 C14 2.753(4) 1_554 ?
Cd2 C1 2.751(3) . ?
O1 C14 1.273(4) . ?
O2 C14 1.256(4) . ?
O7 C1 1.266(4) . ?
O3 C7 1.399(4) . ?
O3 C9 1.371(4) . ?
O6 C1 1.252(4) . ?
O4 C5 1.251(4) . ?
N3 C10 1.331(4) . ?
N3 C13 1.347(4) . ?
O5 C5 1.255(4) . ?
N2 C18 1.438(5) . ?
N2 C15 1.356(5) . ?
N2 C17 1.355(6) . ?
C5 C4 1.510(5) . ?
N1 C15 1.305(5) . ?
N1 C16 1.354(6) . ?
C14 C13 1.497(5) . ?
C4 C3 1.393(5) . ?
C4 C6 1.390(5) . ?
C10 C9 1.389(5) . ?
C8 C2 1.388(5) . ?
C8 C7 1.374(5) . ?
C2 C3 1.394(5) . ?
C2 C1 1.506(5) . ?
C13 C12 1.380(5) . ?
C7 C6 1.381(5) . ?
C21 C21 1.491(7) 3_757 ?
C21 C20 1.397(5) . ?
C21 C22 1.390(5) . ?
C9 C11 1.379(5) . ?
C12 C11 1.386(5) . ?
C18 C19 1.370(5) . ?
C18 C23 1.377(5) . ?
C20 C19 1.383(5) . ?
C22 C23 1.376(6) . ?
O13 C24 1.339(7) . ?
O13 C29 1.437(13) . ?
O13 C30 1.490(14) . ?
C16 C17 1.350(6) . ?
C24 C26 1.668(13) . ?
C24 C25 1.299(13) . ?
O12 C28 1.456(15) . ?
O12 C26 1.377(14) . ?
C29 C28 1.512(18) . ?
O11 C25 1.406(15) . ?
O11 C27 1.364(18) . ?
C30 C27 1.525(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O1 180.0 3_767 . ?
N3 Cd1 O1 72.06(9) . . ?
N3 Cd1 O1 107.94(9) . 3_767 ?
N3 Cd1 O1 72.06(9) 3_767 3_767 ?
N3 Cd1 O1 107.94(9) 3_767 . ?
N3 Cd1 N3 180.0 . 3_767 ?
N1 Cd1 O1 90.62(10) . 3_767 ?
N1 Cd1 O1 89.38(10) . . ?
N1 Cd1 O1 89.38(10) 3_767 3_767 ?
N1 Cd1 O1 90.62(10) 3_767 . ?
N1 Cd1 N3 87.56(10) . . ?
N1 Cd1 N3 92.44(10) . 3_767 ?
N1 Cd1 N3 92.44(10) 3_767 . ?
N1 Cd1 N3 87.56(10) 3_767 3_767 ?
N1 Cd1 N1 180.0 3_767 . ?
O1 Cd2 O2 54.57(8) 1_554 1_554 ?
O1 Cd2 O6 94.34(8) 1_554 . ?
O1 Cd2 O5 107.52(10) 1_554 2_655 ?
O1 Cd2 C5 100.24(9) 1_554 2_655 ?
O1 Cd2 C14 27.51(9) 1_554 1_554 ?
O1 Cd2 C1 92.64(9) 1_554 . ?
O2 Cd2 O6 91.07(8) 1_554 . ?
O2 Cd2 C5 109.29(10) 1_554 2_655 ?
O2 Cd2 C14 27.15(9) 1_554 1_554 ?
O2 Cd2 C1 111.87(9) 1_554 . ?
O7 Cd2 O1 90.77(9) . 1_554 ?
O7 Cd2 O2 130.57(9) . 1_554 ?
O7 Cd2 O6 53.88(8) . . ?
O7 Cd2 O4 137.18(9) . 2_655 ?
O7 Cd2 O5 84.04(9) . 2_655 ?
O7 Cd2 C5 110.98(10) . 2_655 ?
O7 Cd2 C14 113.12(10) . 1_554 ?
O7 Cd2 C1 26.97(9) . . ?
O6 Cd2 C5 159.35(10) . 2_655 ?
O6 Cd2 C14 94.62(9) . 1_554 ?
O6 Cd2 C1 26.91(9) . . ?
O8 Cd2 O1 149.03(9) . 1_554 ?
O8 Cd2 O2 94.96(9) . 1_554 ?
O8 Cd2 O7 108.74(10) . . ?
O8 Cd2 O6 79.35(9) . . ?
O8 Cd2 O4 91.20(10) . 2_655 ?
O8 Cd2 O5 98.48(10) . 2_655 ?
O8 Cd2 C5 94.99(10) . 2_655 ?
O8 Cd2 C14 122.07(10) . 1_554 ?
O8 Cd2 C1 94.56(10) . . ?
O4 Cd2 O1 90.11(9) 2_655 1_554 ?
O4 Cd2 O2 82.55(9) 2_655 1_554 ?
O4 Cd2 O6 168.13(9) 2_655 . ?
O4 Cd2 O5 55.12(9) 2_655 2_655 ?
O4 Cd2 C5 27.50(10) 2_655 2_655 ?
O4 Cd2 C14 84.27(10) 2_655 1_554 ?
O4 Cd2 C1 163.88(10) 2_655 . ?
O5 Cd2 O2 135.55(9) 2_655 1_554 ?
O5 Cd2 O6 132.99(9) 2_655 . ?
O5 Cd2 C5 27.63(10) 2_655 2_655 ?
O5 Cd2 C14 123.58(10) 2_655 1_554 ?
O5 Cd2 C1 109.04(10) 2_655 . ?
C5 Cd2 C14 105.07(10) 2_655 1_554 ?
C5 Cd2 C1 136.63(11) 2_655 . ?
C1 Cd2 C14 105.17(10) . 1_554 ?
Cd1 O1 Cd2 149.83(11) . 1_556 ?
C14 O1 Cd1 114.6(2) . . ?
C14 O1 Cd2 92.5(2) . 1_556 ?
C14 O2 Cd2 91.0(2) . 1_556 ?
C1 O7 Cd2 99.7(2) . . ?
C9 O3 C7 117.5(3) . . ?
C1 O6 Cd2 84.0(2) . . ?
C5 O4 Cd2 92.7(2) . 2_645 ?
C10 N3 Cd1 126.5(2) . . ?
C10 N3 C13 119.0(3) . . ?
C13 N3 Cd1 114.2(2) . . ?
C5 O5 Cd2 90.3(2) . 2_645 ?
C15 N2 C18 127.1(3) . . ?
C17 N2 C18 126.6(3) . . ?
C17 N2 C15 106.3(3) . . ?
O4 C5 Cd2 59.80(18) . 2_645 ?
O4 C5 O5 121.8(3) . . ?
O4 C5 C4 118.8(3) . . ?
O5 C5 Cd2 62.05(19) . 2_645 ?
O5 C5 C4 119.3(3) . . ?
C4 C5 Cd2 174.9(2) . 2_645 ?
C15 N1 Cd1 128.5(3) . . ?
C15 N1 C16 105.9(3) . . ?
C16 N1 Cd1 125.4(3) . . ?
O1 C14 Cd2 59.98(17) . 1_556 ?
O1 C14 C13 119.0(3) . . ?
O2 C14 Cd2 61.83(18) . 1_556 ?
O2 C14 O1 121.5(3) . . ?
O2 C14 C13 119.5(3) . . ?
C13 C14 Cd2 174.5(2) . 1_556 ?
C3 C4 C5 120.7(3) . . ?
C6 C4 C5 119.1(3) . . ?
C6 C4 C3 120.2(3) . . ?
N3 C10 C9 121.8(3) . . ?
C7 C8 C2 119.1(3) . . ?
C8 C2 C3 120.2(3) . . ?
C8 C2 C1 119.0(3) . . ?
C3 C2 C1 120.8(3) . . ?
N3 C13 C14 116.7(3) . . ?
N3 C13 C12 121.6(3) . . ?
C12 C13 C14 121.7(3) . . ?
C8 C7 O3 119.4(3) . . ?
C8 C7 C6 122.1(3) . . ?
C6 C7 O3 118.3(3) . . ?
C20 C21 C21 121.4(4) . 3_757 ?
C22 C21 C21 121.6(4) . 3_757 ?
C22 C21 C20 117.0(3) . . ?
C4 C3 C2 119.6(3) . . ?
O7 C1 Cd2 53.28(17) . . ?
O7 C1 C2 116.8(3) . . ?
O6 C1 Cd2 69.06(19) . . ?
O6 C1 O7 122.3(3) . . ?
O6 C1 C2 120.8(3) . . ?
C2 C1 Cd2 170.1(2) . . ?
O3 C9 C10 115.2(3) . . ?
O3 C9 C11 124.8(3) . . ?
C11 C9 C10 120.0(3) . . ?
C7 C6 C4 118.8(3) . . ?
C13 C12 C11 120.1(3) . . ?
C19 C18 N2 120.2(3) . . ?
C19 C18 C23 120.3(4) . . ?
C23 C18 N2 119.5(3) . . ?
C19 C20 C21 121.5(4) . . ?
C23 C22 C21 121.8(4) . . ?
C9 C11 C12 117.6(3) . . ?
C24 O13 C29 107.1(7) . . ?
C24 O13 C30 114.9(7) . . ?
C18 C19 C20 119.7(4) . . ?
N1 C15 N2 111.3(3) . . ?
C22 C23 C18 119.8(4) . . ?
C17 C16 N1 109.8(4) . . ?
C16 C17 N2 106.7(4) . . ?
O13 C24 C26 97.5(6) . . ?
C25 C24 O13 126.4(9) . . ?
C26 O12 C28 110.7(10) . . ?
O13 C29 C28 102.2(10) . . ?
O12 C28 C29 111.0(11) . . ?
O12 C26 C24 110.4(8) . . ?
C27 O11 C25 111.8(11) . . ?
C24 C25 O11 113.4(11) . . ?
O13 C30 C27 111.3(11) . . ?
O11 C27 C30 110.3(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_gq3_0m
_database_code_depnum_ccdc_archive 'CCDC 2130925'
loop_
_audit_author_name
_audit_author_address
'Gao Qian'
;Ocean University of China
China
;
_audit_update_record             
;
2021-12-26 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_audit_creation_date             2021-12-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C256 H176 N40 O64 Zn12)'
_chemical_formula_sum            'C64 H44 N10 O16 Zn3'
_chemical_formula_weight         1405.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   27.672(2)
_cell_length_b                   10.6034(6)
_cell_length_c                   24.2857(16)
_cell_angle_alpha                90
_cell_angle_beta                 123.232(2)
_cell_angle_gamma                90
_cell_volume                     5960.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3103
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.293
_cell_measurement_theta_min      2.537
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.831
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1266 before and 0.0678 after correction. The Ratio of minimum to maximum transmission is 0.8436. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0929
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21817
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.430
_diffrn_reflns_theta_min         2.005
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3853
_reflns_number_total             6036
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6036
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0255P)²+16.3458P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1159
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C5)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Rotating group:
 O6(H6A,H6B)
3.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C15(H15), C12(H12), C24(H24), C17(H17), C21(H21), C20(H20), C7(H7),
 C26(H26), C25(H25), C9(H9), C28(H28), C29(H29), C3(H3), C2(H2), C8(H8), C5(H5),
  C32(H32), C6(H6), C31(H31)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Zn01 Zn 0.76528(2) 0.55047(5) 0.68925(2) 0.02208(14) Uani 1 1 d . . . . .
Zn02 Zn 0.500000 0.40251(7) 0.250000 0.0254(2) Uani 1 2 d S T P . .
O5 O 0.66224(13) -0.0602(3) 0.49036(13) 0.0250(7) Uani 1 1 d . . . . .
O3 O 0.70744(13) 0.4480(3) 0.61525(13) 0.0260(7) Uani 1 1 d . . . . .
O1 O 0.55167(13) 0.2839(3) 0.32081(13) 0.0275(8) Uani 1 1 d . . . . .
O7 O 0.73076(14) -0.4283(3) 0.34006(14) 0.0304(8) Uani 1 1 d . . . . .
O007 O 0.74371(14) -0.2395(3) 0.30982(15) 0.0302(8) Uani 1 1 d . . . . .
O6 O 0.73752(13) 0.5603(3) 0.75224(13) 0.0277(8) Uani 1 1 d . . . . .
H6A H 0.752642 0.627020 0.778756 0.042 Uiso 1 1 d GR . . . .
H6B H 0.751373 0.495490 0.780086 0.042 Uiso 1 1 d GR . . . .
O2 O 0.59548(13) 0.4613(3) 0.37517(13) 0.0296(8) Uani 1 1 d . . . . .
N00A N 0.71194(16) -0.1237(3) 0.38131(17) 0.0236(9) Uani 1 1 d . . . . .
N00B N 0.55172(16) 0.6616(4) 0.16494(17) 0.0270(9) Uani 1 1 d . . . . .
O4 O 0.73521(17) 0.2672(3) 0.67028(14) 0.0470(10) Uani 1 1 d . . . . .
N00D N 0.54106(16) 0.5125(3) 0.22068(16) 0.0272(9) Uani 1 1 d . . . . .
N00E N 0.84155(16) 0.4608(3) 0.74988(17) 0.0267(9) Uani 1 1 d . . . . .
N00F N 0.90470(16) 0.3250(3) 0.82263(17) 0.0257(9) Uani 1 1 d . . . . .
C13 C 0.71171(19) 0.3278(4) 0.6187(2) 0.0242(10) Uani 1 1 d . . . . .
C23 C 0.7291(2) -0.3110(4) 0.3404(2) 0.0260(11) Uani 1 1 d . . . . .
C10 C 0.58848(19) 0.3452(4) 0.3724(2) 0.0234(10) Uani 1 1 d . . . . .
C18 C 0.67705(18) -0.1201(4) 0.45149(19) 0.0209(10) Uani 1 1 d . . . . .
C22 C 0.70859(19) -0.2499(4) 0.3793(2) 0.0236(10) Uani 1 1 d . . . . .
C16 C 0.65943(19) 0.0721(4) 0.4902(2) 0.0212(10) Uani 1 1 d . . . . .
C11 C 0.62457(18) 0.2694(4) 0.43444(19) 0.0210(10) Uani 1 1 d . . . . .
C14 C 0.68429(18) 0.2612(4) 0.55329(19) 0.0200(10) Uani 1 1 d . . . . .
C19 C 0.69803(18) -0.0595(4) 0.41822(19) 0.0224(10) Uani 1 1 d . . . . .
H19 H 0.702652 0.029544 0.421654 0.027 Uiso 1 1 calc R . . . .
C15 C 0.68784(19) 0.1306(4) 0.55051(19) 0.0224(10) Uani 1 1 d . . . . .
H15 H 0.709628 0.082588 0.589804 0.027 Uiso 1 1 calc R . . . .
C12 C 0.65453(18) 0.3301(4) 0.49512(19) 0.0196(10) Uani 1 1 d . . . . .
H12 H 0.654657 0.419590 0.496843 0.024 Uiso 1 1 calc R . . . .
C30 C 0.98529(19) 0.0483(4) 0.9736(2) 0.0266(11) Uani 1 1 d . . . . .
C1 C 0.5376(2) 0.7605(4) 0.1182(2) 0.0288(11) Uani 1 1 d . . . . .
C24 C 0.85077(19) 0.3730(4) 0.7936(2) 0.0271(11) Uani 1 1 d . . . . .
H24 H 0.823258 0.347401 0.803223 0.033 Uiso 1 1 calc R . . . .
C17 C 0.62610(19) 0.1388(4) 0.4320(2) 0.0226(10) Uani 1 1 d . . . . .
H17 H 0.604638 0.095829 0.391001 0.027 Uiso 1 1 calc R . . . .
C21 C 0.68804(19) -0.3162(4) 0.4118(2) 0.0264(11) Uani 1 1 d . . . . .
H21 H 0.685391 -0.405575 0.409296 0.032 Uiso 1 1 calc R . . . .
C20 C 0.6717(2) -0.2503(4) 0.4476(2) 0.0267(11) Uani 1 1 d . . . . .
H20 H 0.656778 -0.293483 0.469483 0.032 Uiso 1 1 calc R . . . .
C7 C 0.5141(2) 0.5967(4) 0.1728(2) 0.0320(12) Uani 1 1 d . . . . .
H7 H 0.473463 0.609710 0.147385 0.038 Uiso 1 1 calc R . . . .
C27 C 0.93156(19) 0.2319(4) 0.8741(2) 0.0252(11) Uani 1 1 d . . . . .
C26 C 0.9311(2) 0.3842(5) 0.7950(2) 0.0370(13) Uani 1 1 d . . . . .
H26 H 0.968952 0.369619 0.805042 0.044 Uiso 1 1 calc R . . . .
C4 C 0.5081(2) 0.9503(4) 0.0251(2) 0.0276(10) Uani 1 1 d . . . . .
C25 C 0.8915(2) 0.4677(5) 0.7505(2) 0.0358(13) Uani 1 1 d . . . . .
H25 H 0.897534 0.522550 0.723887 0.043 Uiso 1 1 calc R . . . .
C9 C 0.5982(2) 0.5242(6) 0.2440(2) 0.0470(15) Uani 1 1 d . . . . .
H9 H 0.628371 0.475701 0.278806 0.056 Uiso 1 1 calc R . . . .
C28 C 0.9898(2) 0.2239(5) 0.9136(2) 0.0394(14) Uani 1 1 d . . . . .
H28 H 1.012835 0.281148 0.907416 0.047 Uiso 1 1 calc R . . . .
C29 C 1.0163(2) 0.1343(5) 0.9626(2) 0.0416(14) Uani 1 1 d . . . . .
H29 H 1.057335 0.131820 0.989553 0.050 Uiso 1 1 calc R . . . .
C3 C 0.5645(2) 0.9142(5) 0.0693(3) 0.0489(15) Uani 1 1 d . . . . .
H3 H 0.594321 0.955885 0.068085 0.059 Uiso 1 1 calc R . . . .
C2 C 0.5795(2) 0.8197(5) 0.1151(3) 0.0440(14) Uani 1 1 d . . . . .
H2 H 0.618796 0.796421 0.144299 0.053 Uiso 1 1 calc R . . . .
C8 C 0.6055(2) 0.6145(6) 0.2105(3) 0.0591(18) Uani 1 1 d . . . . .
H8 H 0.641067 0.640891 0.217035 0.071 Uiso 1 1 calc R . . . .
C5 C 0.4668(3) 0.8895(6) 0.0300(3) 0.0577(17) Uani 1 1 d . U . . .
H5 H 0.427395 0.913069 0.001673 0.069 Uiso 1 1 calc R . . . .
C32 C 0.8992(3) 0.1478(6) 0.8833(3) 0.0638(18) Uani 1 1 d . U . . .
H32 H 0.858228 0.150220 0.855616 0.077 Uiso 1 1 calc R . . . .
C6 C 0.4818(3) 0.7945(6) 0.0756(3) 0.0611(18) Uani 1 1 d . U . . .
H6 H 0.452301 0.752117 0.077119 0.073 Uiso 1 1 calc R . . . .
C31 C 0.9263(2) 0.0588(6) 0.9333(3) 0.0671(19) Uani 1 1 d . U . . .
H31 H 0.903091 0.002839 0.939777 0.081 Uiso 1 1 calc R . . . .


_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
Zn01 O3 1.955(3) . ?
Zn01 O007 2.021(3) 7_656 ?
Zn01 O6 2.056(3) . ?
Zn01 N00A 2.263(4) 7_656 ?
Zn01 N00E 2.030(4) . ?
Zn02 O1 1.972(3) . ?
Zn02 O1 1.972(3) 2_655 ?
Zn02 N00D 2.011(4) . ?
Zn02 N00D 2.011(4) 2_655 ?
O5 C18 1.373(5) . ?
O5 C16 1.405(5) . ?
O3 C13 1.278(5) . ?
O1 C10 1.277(5) . ?
O7 C23 1.245(5) . ?
O007 C23 1.272(5) . ?
O6 H6A 0.8916 . ?
O6 H6B 0.8902 . ?
O2 C10 1.243(5) . ?
N00A C22 1.341(5) . ?
N00A C19 1.339(5) . ?
N00B C1 1.434(5) . ?
N00B C7 1.347(6) . ?
N00B C8 1.371(6) . ?
O4 C13 1.230(5) . ?
N00D C7 1.325(5) . ?
N00D C9 1.362(6) . ?
N00E C24 1.328(5) . ?
N00E C25 1.376(6) . ?
N00F C24 1.353(6) . ?
N00F C27 1.439(5) . ?
N00F C26 1.383(6) . ?
C13 C14 1.509(6) . ?
C23 C22 1.491(6) . ?
C10 C11 1.504(6) . ?
C18 C19 1.385(6) . ?
C18 C20 1.386(6) . ?
C22 C21 1.391(6) . ?
C16 C15 1.373(5) . ?
C16 C17 1.386(6) . ?
C11 C12 1.390(5) . ?
C11 C17 1.388(6) . ?
C14 C15 1.392(6) . ?
C14 C12 1.390(5) . ?
C19 H19 0.9500 . ?
C15 H15 0.9500 . ?
C12 H12 0.9500 . ?
C30 C30 1.486(8) 5_757 ?
C30 C29 1.376(7) . ?
C30 C31 1.372(7) . ?
C1 C2 1.354(7) . ?
C1 C6 1.355(7) . ?
C24 H24 0.9500 . ?
C17 H17 0.9500 . ?
C21 H21 0.9500 . ?
C21 C20 1.371(6) . ?
C20 H20 0.9500 . ?
C7 H7 0.9500 . ?
C27 C28 1.352(6) . ?
C27 C32 1.367(7) . ?
C26 H26 0.9500 . ?
C26 C25 1.361(6) . ?
C4 C4 1.485(9) 5_675 ?
C4 C3 1.378(7) . ?
C4 C5 1.371(7) . ?
C25 H25 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.342(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.379(6) . ?
C29 H29 0.9500 . ?
C3 H3 0.9500 . ?
C3 C2 1.383(7) . ?
C2 H2 0.9500 . ?
C8 H8 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.382(7) . ?
C32 H32 0.9500 . ?
C32 C31 1.388(7) . ?
C6 H6 0.9500 . ?
C31 H31 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn01 O007 121.19(13) . 7_656 ?
O3 Zn01 O6 105.11(12) . . ?
O3 Zn01 N00A 85.52(13) . 7_656 ?
O3 Zn01 N00E 114.11(14) . . ?
O007 Zn01 O6 80.97(12) 7_656 . ?
O007 Zn01 N00A 75.84(12) 7_656 7_656 ?
O007 Zn01 N00E 122.81(14) 7_656 . ?
O6 Zn01 N00A 156.72(13) . 7_656 ?
N00E Zn01 O6 98.51(13) . . ?
N00E Zn01 N00A 95.72(14) . 7_656 ?
O1 Zn02 O1 100.74(17) 2_655 . ?
O1 Zn02 N00D 113.47(14) 2_655 2_655 ?
O1 Zn02 N00D 113.47(14) . . ?
O1 Zn02 N00D 109.96(13) . 2_655 ?
O1 Zn02 N00D 109.95(13) 2_655 . ?
N00D Zn02 N00D 109.1(2) . 2_655 ?
C18 O5 C16 119.8(3) . . ?
C13 O3 Zn01 119.6(3) . . ?
C10 O1 Zn02 109.8(3) . . ?
C23 O007 Zn01 120.3(3) . 7_656 ?
Zn01 O6 H6A 111.0 . . ?
Zn01 O6 H6B 110.2 . . ?
H6A O6 H6B 103.1 . . ?
C22 N00A Zn01 110.9(3) . 7_656 ?
C19 N00A Zn01 129.4(3) . 7_656 ?
C19 N00A C22 119.5(4) . . ?
C7 N00B C1 126.2(4) . . ?
C7 N00B C8 106.3(4) . . ?
C8 N00B C1 127.5(4) . . ?
C7 N00D Zn02 123.1(3) . . ?
C7 N00D C9 105.7(4) . . ?
C9 N00D Zn02 131.1(3) . . ?
C24 N00E Zn01 125.2(3) . . ?
C24 N00E C25 106.1(4) . . ?
C25 N00E Zn01 128.5(3) . . ?
C24 N00F C27 127.4(4) . . ?
C24 N00F C26 107.5(4) . . ?
C26 N00F C27 125.0(4) . . ?
O3 C13 C14 115.0(4) . . ?
O4 C13 O3 124.4(4) . . ?
O4 C13 C14 120.5(4) . . ?
O7 C23 O007 124.6(4) . . ?
O7 C23 C22 117.8(4) . . ?
O007 C23 C22 117.6(4) . . ?
O1 C10 C11 116.5(4) . . ?
O2 C10 O1 125.0(4) . . ?
O2 C10 C11 118.5(4) . . ?
O5 C18 C19 124.4(4) . . ?
O5 C18 C20 116.5(4) . . ?
C19 C18 C20 119.1(4) . . ?
N00A C22 C23 114.5(4) . . ?
N00A C22 C21 121.7(4) . . ?
C21 C22 C23 123.8(4) . . ?
C15 C16 O5 116.7(4) . . ?
C15 C16 C17 121.9(4) . . ?
C17 C16 O5 121.2(4) . . ?
C12 C11 C10 119.8(4) . . ?
C17 C11 C10 120.6(4) . . ?
C17 C11 C12 119.5(4) . . ?
C15 C14 C13 120.6(4) . . ?
C12 C14 C13 120.0(4) . . ?
C12 C14 C15 119.4(4) . . ?
N00A C19 C18 121.4(4) . . ?
N00A C19 H19 119.3 . . ?
C18 C19 H19 119.3 . . ?
C16 C15 C14 119.1(4) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C11 C12 H12 119.6 . . ?
C14 C12 C11 120.7(4) . . ?
C14 C12 H12 119.6 . . ?
C29 C30 C30 121.3(5) . 5_757 ?
C31 C30 C30 123.2(6) . 5_757 ?
C31 C30 C29 115.6(4) . . ?
C2 C1 N00B 120.9(4) . . ?
C2 C1 C6 119.1(5) . . ?
C6 C1 N00B 120.0(5) . . ?
N00E C24 N00F 110.7(4) . . ?
N00E C24 H24 124.6 . . ?
N00F C24 H24 124.6 . . ?
C16 C17 C11 119.0(4) . . ?
C16 C17 H17 120.5 . . ?
C11 C17 H17 120.5 . . ?
C22 C21 H21 120.6 . . ?
C20 C21 C22 118.8(4) . . ?
C20 C21 H21 120.6 . . ?
C18 C20 H20 120.3 . . ?
C21 C20 C18 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
N00B C7 H7 124.4 . . ?
N00D C7 N00B 111.2(4) . . ?
N00D C7 H7 124.4 . . ?
C28 C27 N00F 120.4(4) . . ?
C28 C27 C32 118.4(5) . . ?
C32 C27 N00F 121.1(4) . . ?
N00F C26 H26 127.1 . . ?
C25 C26 N00F 105.8(4) . . ?
C25 C26 H26 127.1 . . ?
C3 C4 C4 122.5(6) . 5_675 ?
C5 C4 C4 121.0(6) . 5_675 ?
C5 C4 C3 116.4(5) . . ?
N00E C25 H25 125.1 . . ?
C26 C25 N00E 109.9(4) . . ?
C26 C25 H25 125.1 . . ?
N00D C9 H9 125.1 . . ?
C8 C9 N00D 109.8(4) . . ?
C8 C9 H9 125.1 . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.3(5) . . ?
C29 C28 H28 119.3 . . ?
C30 C29 C28 122.1(5) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C4 C3 H3 118.7 . . ?
C4 C3 C2 122.6(5) . . ?
C2 C3 H3 118.7 . . ?
C1 C2 C3 119.5(5) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
N00B C8 H8 126.5 . . ?
C9 C8 N00B 107.0(5) . . ?
C9 C8 H8 126.5 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(5) . . ?
C6 C5 H5 119.6 . . ?
C27 C32 H32 120.1 . . ?
C27 C32 C31 119.8(5) . . ?
C31 C32 H32 120.1 . . ?
C1 C6 C5 121.4(5) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C30 C31 C32 122.8(5) . . ?
C30 C31 H31 118.6 . . ?
C32 C31 H31 118.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_0117gq_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2153482'
loop_
_audit_author_name
_audit_author_address
'Gao qian'
;Ocean University of China
China
;
_audit_update_record             
;
2022-02-21 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_audit_creation_date             2022-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C224 H176 N40 O64 Zn12)'
_chemical_formula_sum            'C56 H44 N10 O16 Zn3'
_chemical_formula_weight         1309.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   29.269(3)
_cell_length_b                   9.8306(10)
_cell_length_c                   22.037(2)
_cell_angle_alpha                90
_cell_angle_beta                 116.089(3)
_cell_angle_gamma                90
_cell_volume                     5694.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9682
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.316
_cell_measurement_theta_min      2.212
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.825
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0705 before and 0.0508 after correction. The Ratio of minimum to maximum transmission is 0.8802. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31745
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.517
_diffrn_reflns_theta_min         1.957
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4433
_reflns_number_total             5863
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.882
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0795P)²+36.1588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1807
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O8(H8A,H8B)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C12(H12), C28(H28), C5(H5), C7(H7), C26(H26), C17(H17),
 C15(H15), C11(H11), C20(H20), C27(H27), C16(H16), C21(H21), C23(H23), C24(H24)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Zn2 Zn 0.500000 0.44519(8) 0.750000 0.0398(2) Uani 1 2 d S T P . .
Zn1 Zn 0.26437(2) 1.09082(6) 0.18527(3) 0.04069(19) Uani 1 1 d . . . . .
O1 O 0.23823(12) 0.2038(4) -0.18389(17) 0.0449(8) Uani 1 1 d . . . . .
O8 O 0.23721(14) 1.1186(4) 0.25803(18) 0.0516(9) Uani 1 1 d . . . . .
H8A H 0.203824 1.135313 0.238464 0.077 Uiso 1 1 d GR . . . .
H8B H 0.250336 1.193978 0.281985 0.077 Uiso 1 1 d GR . . . .
O2 O 0.21979(15) 0.0129(4) -0.14567(19) 0.0515(9) Uani 1 1 d . . . . .
N5 N 0.20679(15) 0.3569(4) -0.1103(2) 0.0401(9) Uani 1 1 d . . . . .
N4 N 0.54462(15) 0.5545(5) 0.7204(2) 0.0489(10) Uani 1 1 d . . . . .
N1 N 0.33015(15) 0.9948(5) 0.2470(2) 0.0581(13) Uani 1 1 d . . . . .
O5 O 0.04346(17) 0.8039(6) -0.1781(2) 0.0789(14) Uani 1 1 d . . . . .
O7 O 0.1977(2) 1.0272(6) 0.1038(2) 0.0899(17) Uani 1 1 d . . . . .
N2 N 0.37420(18) 0.8286(5) 0.3128(3) 0.0622(13) Uani 1 1 d . . . . .
O3 O 0.1575(2) 0.4608(4) 0.0077(2) 0.0867(17) Uani 1 1 d . . . . .
O4 O 0.07011(18) 1.0021(5) -0.1285(2) 0.0787(13) Uani 1 1 d . . . . .
C13 C 0.20507(19) 0.2215(5) -0.1040(2) 0.0406(11) Uani 1 1 d . . . . .
C14 C 0.22282(18) 0.1382(5) -0.1468(2) 0.0411(11) Uani 1 1 d . . . . .
C2 C 0.16752(18) 0.8190(5) 0.0483(2) 0.0418(11) Uani 1 1 d . . . . .
N3 N 0.56908(19) 0.6955(7) 0.6629(3) 0.0777(18) Uani 1 1 d . . . . .
C3 C 0.1766(2) 0.6806(6) 0.0530(2) 0.0507(14) Uani 1 1 d . . . . .
H3 H 0.201122 0.641951 0.093885 0.061 Uiso 1 1 calc R . . . .
C9 C 0.1914(2) 0.4381(5) -0.0744(2) 0.0451(12) Uani 1 1 d . . . . .
H9 H 0.193096 0.533970 -0.078336 0.054 Uiso 1 1 calc R . . . .
C12 C 0.1880(2) 0.1627(5) -0.0610(3) 0.0544(14) Uani 1 1 d . . . . .
H12 H 0.187680 0.066550 -0.056811 0.065 Uiso 1 1 calc R . . . .
C28 C 0.5295(2) 0.6383(7) 0.6689(3) 0.0606(16) Uani 1 1 d . . . . .
H28 H 0.494900 0.656403 0.639470 0.073 Uiso 1 1 calc R . . . .
C5 C 0.1138(2) 0.6554(7) -0.0624(3) 0.0601(16) Uani 1 1 d . . . . .
H5 H 0.094742 0.598708 -0.100095 0.072 Uiso 1 1 calc R . . . .
C7 C 0.1332(2) 0.8749(6) -0.0113(3) 0.0499(13) Uani 1 1 d . . . . .
H7 H 0.127974 0.970507 -0.014372 0.060 Uiso 1 1 calc R . . . .
C6 C 0.1063(2) 0.7956(7) -0.0664(3) 0.0578(16) Uani 1 1 d . . . . .
C4 C 0.1498(2) 0.5998(5) -0.0020(3) 0.0521(13) Uani 1 1 d . . . . .
C19 C 0.4348(2) 0.7411(6) 0.4248(3) 0.0566(14) Uani 1 1 d . . . . .
C26 C 0.5973(2) 0.5583(7) 0.7484(3) 0.0600(15) Uani 1 1 d . . . . .
H26 H 0.619325 0.507792 0.786970 0.072 Uiso 1 1 calc R . . . .
C1 C 0.2005(3) 0.9050(7) 0.1105(4) 0.0675(18) Uani 1 1 d . . . . .
C10 C 0.1730(3) 0.3842(6) -0.0314(3) 0.0560(14) Uani 1 1 d . . . . .
C17 C 0.3322(2) 0.9022(6) 0.2915(3) 0.0597(16) Uani 1 1 d . . . . .
H17 H 0.306507 0.889937 0.306368 0.072 Uiso 1 1 calc R . . . .
C15 C 0.3746(2) 0.9773(8) 0.2399(3) 0.072(2) Uani 1 1 d . . . . .
H15 H 0.384443 1.029476 0.211376 0.086 Uiso 1 1 calc R . . . .
C11 C 0.1715(3) 0.2451(6) -0.0242(3) 0.0651(17) Uani 1 1 d . . . . .
H11 H 0.159273 0.207077 0.005508 0.078 Uiso 1 1 calc R . . . .
C20 C 0.4357(2) 0.8426(7) 0.4676(4) 0.0684(18) Uani 1 1 d . . . . .
H20 H 0.406954 0.900361 0.455593 0.082 Uiso 1 1 calc R . . . .
C27 C 0.6127(2) 0.6432(8) 0.7134(3) 0.0732(19) Uani 1 1 d . . . . .
H27 H 0.646726 0.662976 0.721901 0.088 Uiso 1 1 calc R . . . .
C22 C 0.5204(2) 0.7810(10) 0.5468(4) 0.086(3) Uani 1 1 d . . . . .
C8 C 0.0679(3) 0.8791(7) -0.1332(4) 0.072(2) Uani 1 1 d . . . . .
C16 C 0.4015(2) 0.8741(8) 0.2802(3) 0.074(2) Uani 1 1 d . . . . .
H16 H 0.433283 0.839905 0.284962 0.089 Uiso 1 1 calc R . . . .
C18 C 0.3878(3) 0.7140(7) 0.3605(3) 0.080(2) Uani 1 1 d . . . . .
H18A H 0.393310 0.631876 0.338552 0.096 Uiso 1 1 calc R . . . .
H18B H 0.359019 0.695065 0.371478 0.096 Uiso 1 1 calc R . . . .
C21 C 0.4787(3) 0.8620(8) 0.5290(4) 0.088(2) Uani 1 1 d . . . . .
H21 H 0.478836 0.932265 0.558708 0.106 Uiso 1 1 calc R . . . .
O6 O 0.2278(3) 0.8535(8) 0.1632(3) 0.163(4) Uani 1 1 d . . . . .
C23 C 0.4773(3) 0.6625(11) 0.4438(4) 0.104(3) Uani 1 1 d . . . . .
H23 H 0.477738 0.592011 0.414590 0.125 Uiso 1 1 calc R . . . .
C24 C 0.5194(3) 0.6827(13) 0.5039(4) 0.114(4) Uani 1 1 d . . . . .
H24 H 0.548357 0.626163 0.515443 0.137 Uiso 1 1 calc R . . . .
C25 C 0.5665(3) 0.8012(11) 0.6136(4) 0.127(4) Uani 1 1 d . . . . .
H25A H 0.597689 0.797222 0.606642 0.152 Uiso 1 1 calc R . . . .
H25B H 0.564941 0.892251 0.631823 0.152 Uiso 1 1 calc R . . . .


_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
Zn2 N4 2.009(4) 2_656 ?
Zn2 N4 2.009(4) . ?
Zn2 O5 2.070(5) 3_546 ?
Zn2 O5 2.070(5) 4_545 ?
Zn2 C8 2.549(8) 4_545 ?
Zn2 C8 2.549(8) 3_546 ?
Zn1 O1 2.020(4) 7_565 ?
Zn1 O8 2.097(4) . ?
Zn1 N5 2.221(4) 7_565 ?
Zn1 N1 2.036(4) . ?
Zn1 O7 2.083(5) . ?
O1 C14 1.269(6) . ?
O2 C14 1.236(6) . ?
N5 C13 1.342(6) . ?
N5 C9 1.334(6) . ?
N4 C28 1.311(7) . ?
N4 C26 1.385(7) . ?
N1 C17 1.320(7) . ?
N1 C15 1.386(7) . ?
O5 C8 1.189(8) . ?
O7 C1 1.208(8) . ?
N2 C17 1.323(7) . ?
N2 C16 1.365(8) . ?
N2 C18 1.471(7) . ?
O3 C4 1.386(6) . ?
O3 C10 1.364(6) . ?
O4 C8 1.213(8) . ?
C13 C14 1.505(6) . ?
C13 C12 1.377(7) . ?
C2 C3 1.381(7) . ?
C2 C7 1.370(7) . ?
C2 C1 1.538(8) . ?
N3 C28 1.345(7) . ?
N3 C27 1.372(8) . ?
N3 C25 1.481(9) . ?
C3 C4 1.371(8) . ?
C9 C10 1.384(8) . ?
C12 C11 1.376(7) . ?
C5 C6 1.392(9) . ?
C5 C4 1.396(8) . ?
C7 C6 1.363(8) . ?
C6 C8 1.628(10) . ?
C19 C20 1.365(9) . ?
C19 C18 1.503(9) . ?
C19 C23 1.366(9) . ?
C26 C27 1.342(9) . ?
C1 O6 1.194(9) . ?
C10 C11 1.379(8) . ?
C15 C16 1.351(9) . ?
C20 C21 1.399(10) . ?
C22 C21 1.363(11) . ?
C22 C24 1.343(13) . ?
C22 C25 1.510(10) . ?
C23 C24 1.369(12) . ?

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
N4 Zn2 N4 115.3(3) 2_656 . ?
N4 Zn2 O5 112.26(18) . 4_545 ?
N4 Zn2 O5 109.82(18) . 3_546 ?
N4 Zn2 O5 109.83(18) 2_656 4_545 ?
N4 Zn2 O5 112.26(18) 2_656 3_546 ?
N4 Zn2 C8 97.72(18) 2_656 4_545 ?
N4 Zn2 C8 97.96(18) 2_656 3_546 ?
N4 Zn2 C8 97.96(18) . 4_545 ?
N4 Zn2 C8 97.72(18) . 3_546 ?
O5 Zn2 O5 95.7(3) 4_545 3_546 ?
O5 Zn2 C8 27.41(19) 3_546 3_546 ?
O5 Zn2 C8 123.1(2) 3_546 4_545 ?
O5 Zn2 C8 27.41(19) 4_545 4_545 ?
O5 Zn2 C8 123.1(2) 4_545 3_546 ?
C8 Zn2 C8 150.5(3) 4_545 3_546 ?
O1 Zn1 O8 81.78(14) 7_565 . ?
O1 Zn1 N5 77.38(14) 7_565 7_565 ?
O1 Zn1 N1 119.46(18) 7_565 . ?
O1 Zn1 O7 105.8(2) 7_565 . ?
O8 Zn1 N5 159.13(15) . 7_565 ?
N1 Zn1 O8 96.58(18) . . ?
N1 Zn1 N5 92.70(16) . 7_565 ?
N1 Zn1 O7 133.5(2) . . ?
O7 Zn1 O8 99.86(17) . . ?
O7 Zn1 N5 86.98(16) . 7_565 ?
C14 O1 Zn1 119.7(3) . 7_565 ?
C13 N5 Zn1 110.6(3) . 7_565 ?
C9 N5 Zn1 129.9(3) . 7_565 ?
C9 N5 C13 119.6(4) . . ?
C28 N4 Zn2 126.7(4) . . ?
C28 N4 C26 104.7(5) . . ?
C26 N4 Zn2 128.6(4) . . ?
C17 N1 Zn1 122.4(3) . . ?
C17 N1 C15 105.1(5) . . ?
C15 N1 Zn1 129.8(4) . . ?
C8 O5 Zn2 99.3(5) . 3_454 ?
C1 O7 Zn1 101.9(6) . . ?
C17 N2 C16 107.6(5) . . ?
C17 N2 C18 126.2(6) . . ?
C16 N2 C18 126.2(6) . . ?
C10 O3 C4 121.5(4) . . ?
N5 C13 C14 115.8(4) . . ?
N5 C13 C12 122.0(4) . . ?
C12 C13 C14 122.2(4) . . ?
O1 C14 C13 116.5(4) . . ?
O2 C14 O1 124.7(4) . . ?
O2 C14 C13 118.8(4) . . ?
C3 C2 C1 116.7(5) . . ?
C7 C2 C3 120.2(5) . . ?
C7 C2 C1 122.9(5) . . ?
C28 N3 C27 107.2(5) . . ?
C28 N3 C25 126.7(5) . . ?
C27 N3 C25 126.0(5) . . ?
C4 C3 C2 119.2(5) . . ?
N5 C9 C10 120.8(5) . . ?
C11 C12 C13 119.0(5) . . ?
N4 C28 N3 111.8(5) . . ?
C6 C5 C4 118.6(5) . . ?
C6 C7 C2 121.1(5) . . ?
C5 C6 C8 125.6(5) . . ?
C7 C6 C5 119.8(5) . . ?
C7 C6 C8 114.5(5) . . ?
O3 C4 C5 122.4(6) . . ?
C3 C4 O3 116.3(5) . . ?
C3 C4 C5 121.0(5) . . ?
C20 C19 C18 120.9(6) . . ?
C20 C19 C23 117.6(7) . . ?
C23 C19 C18 121.5(7) . . ?
C27 C26 N4 110.5(5) . . ?
O7 C1 C2 117.1(7) . . ?
O6 C1 O7 121.3(8) . . ?
O6 C1 C2 121.6(6) . . ?
O3 C10 C9 124.0(5) . . ?
O3 C10 C11 116.0(5) . . ?
C11 C10 C9 120.0(5) . . ?
N1 C17 N2 111.9(5) . . ?
C16 C15 N1 108.9(5) . . ?
C12 C11 C10 118.6(5) . . ?
C19 C20 C21 120.2(6) . . ?
C26 C27 N3 105.8(5) . . ?
C21 C22 C25 120.5(10) . . ?
C24 C22 C21 118.5(7) . . ?
C24 C22 C25 121.0(9) . . ?
O5 C8 Zn2 53.2(4) . 3_454 ?
O5 C8 O4 132.9(8) . . ?
O5 C8 C6 111.3(6) . . ?
O4 C8 Zn2 79.7(5) . 3_454 ?
O4 C8 C6 115.8(6) . . ?
C6 C8 Zn2 164.5(4) . 3_454 ?
C15 C16 N2 106.5(5) . . ?
N2 C18 C19 112.6(5) . . ?
C22 C21 C20 120.7(8) . . ?
C19 C23 C24 121.7(9) . . ?
C22 C24 C23 121.1(7) . . ?
N3 C25 C22 111.0(6) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 1.549
4 0 2 4.413
6 0 2 5.862
-3 1 2 3.119
-6 0 4 4.665
-10 0 6 7.508

_platon_squeeze_details          
;
TITL 0117gq_0m_a.res in C2/c
CELL   29.2690    9.8306   22.0370     90.00    116.09     90.00
SPGR C2/c
# Solvent Accessible Volume =       666
# Electrons Found in S.A.V. =       106
# Note: Atoms in Void are Labelled as Cxxx and Qxxx for all Others
C101 0.214 0.252 0.417 !       2.66 eA-3
C102 0.500 0.063 0.246 !       2.65 eA-3
C103 0.021 0.496 0.301 !       2.37 eA-3
Q104 0.971 0.307 0.182 !       2.10 eA-3
C105 0.079 0.311 0.840 !       1.94 eA-3
Q106 0.337 0.432 0.935 !       1.73 eA-3
Q107 0.541 0.406 0.837 !       1.38 eA-3
Q108 0.058 0.216 0.370 !       1.22 eA-3
Q109 0.290 0.311 0.339 !       1.07 eA-3
Q110 0.695 0.369 0.125 !       0.97 eA-3
Q111 0.804 0.382 0.305 !       0.72 eA-3
Q112 0.731 0.410 0.139 !       0.71 eA-3
Q113 0.132 0.034 0.482 !       0.70 eA-3
Q114 0.681 0.435 0.439 !       0.69 eA-3
Q115 0.812 0.470 0.075 !       0.66 eA-3
Q116 0.905 0.409 0.100 !       0.61 eA-3
Q117 0.500 0.354 0.350 !       0.60 eA-3
Q118 0.792 0.034 0.393 !       0.59 eA-3
Q119 0.061 0.350 0.205 !       0.57 eA-3
Q120 0.264 0.307 0.723 !       0.57 eA-3
Q121 0.854 0.195 0.359 !       0.56 eA-3
Q122 0.172 0.437 0.253 !       0.55 eA-3
Q123 0.335 0.281 0.995 !       0.54 eA-3
Q124 0.653 0.347 0.220 !       0.54 eA-3
Q125 0.641 0.368 0.011 !       0.53 eA-3
Q126 0.311 0.439 0.419 !       0.52 eA-3
Q127 0.618 0.497 0.289 !       0.52 eA-3
Q128 0.149 0.226 0.116 !       0.52 eA-3
Q129 0.613 0.033 0.282 !       0.51 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.093 0.250 104 20 ' '
2 0.500 -0.093 0.750 104 19 ' '
3 0.250 0.250 0.500 62 7 ' '
4 0.750 0.250 0.000 62 7 ' '
5 0.000 0.407 0.750 104 19 ' '
6 0.000 0.593 0.250 104 20 ' '
7 0.250 0.750 0.000 62 7 ' '
8 0.750 0.750 0.500 62 7 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
