# Supplementary Information (SI) for Chemical Science.
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 2409102'
loop_
_audit_author_name
_audit_author_address
'Julius Oppenheim'
;Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2024-12-10 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        Zn3(HOTP)2
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C36 H12 O12 Zn3'
_chemical_formula_weight         273.5
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           hexagonal
_space_group_ssg_name            P63/mmc(00\g)00ss

loop_
_space_group_symop_ssg_id
_space_group_symop_ssg_operation_algebraic
1 x1,x2,x3,x4
2 -x2,x1-x2,x3,x4
3 -x1+x2,-x1,x3,x4
4 -x1,-x2,x3+1/2,x4
5 x2,-x1+x2,x3+1/2,x4
6 x1-x2,x1,x3+1/2,x4
7 x2,x1,-x3,-x4+1/2
8 x1-x2,-x2,-x3,-x4+1/2
9 -x1,-x1+x2,-x3,-x4+1/2
10 -x2,-x1,-x3+1/2,-x4+1/2
11 -x1+x2,x2,-x3+1/2,-x4+1/2
12 x1,x1-x2,-x3+1/2,-x4+1/2
13 -x1,-x2,-x3,-x4
14 x2,-x1+x2,-x3,-x4
15 x1-x2,x1,-x3,-x4
16 x1,x2,-x3+1/2,-x4
17 -x2,x1-x2,-x3+1/2,-x4
18 -x1+x2,-x1,-x3+1/2,-x4
19 -x2,-x1,x3,x4+1/2
20 -x1+x2,x2,x3,x4+1/2
21 x1,x1-x2,x3,x4+1/2
22 x2,x1,x3+1/2,x4+1/2
23 x1-x2,-x2,x3+1/2,x4+1/2
24 -x1,-x1+x2,x3+1/2,x4+1/2

_cell_length_a                   20.8662
_cell_length_b                   20.8662
_cell_length_c                   3.1649
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1193.391

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?


_cell_modulation_dimension       1
loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.000000 0.000000 0.348800
_cell_formula_units_Z            3

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.1417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             138.663

_exptl_absorpt_coefficient_mu    0
_exptl_crystal_description       needle
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            black
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           electron
_diffrn_radiation_source         ?
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  ?
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            12319
_diffrn_reflns_theta_min         0.04
_diffrn_reflns_theta_max         0.88
_diffrn_reflns_theta_full        0.83
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.1611
_diffrn_reflns_av_unetI/netI     0.0995
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          electron

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
'Incommensurately modulated structure, solved in Jana2020'

_reflns_number_total             1093
_reflns_number_gt                497
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.1992
_refine_ls_wR_factor_gt          0.2259
_refine_ls_R_factor_all          0.2904
_refine_ls_wR_factor_ref         0.2392
_refine_ls_goodness_of_fit_ref   3.0896
_refine_ls_goodness_of_fit_gt    4.4582
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1093
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    25
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo)+(0.01P)²+0.0000P] where P=(Fo+2Fc)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0430
_refine_ls_shift/su_mean         0.0102
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick, 2015)'
_refine_ls_extinction_coef       63(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_source
C International_Tables_Vol_C
H International_Tables_Vol_C
O International_Tables_Vol_C
Zn International_Tables_Vol_C

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.4573(4) 0.4494(4) 0.25 Uani 0.053(4) 12 0.125 d . . .
Zn1' Zn 0.4573(4) 0.4494(4) 0.25 Uani 0.053(4) 12 0.125 d . . .
O1 O 0.3657(7) 0.4487(7) 0.25 Uani 0.092(5) 12 0.5 d . . .
O2 O 0.4960(7) 0.5592(7) 0.25 Uani 0.085(5) 12 0.5 d . . .
C1 C 0.3731(6) 0.5113(5) 0.25 Uani 0.063(5) 12 0.5 d . . .
C2 C 0.3118(5) 0.5236(5) 0.25 Uani 0.063(5) 12 0.5 d . . .
C3 C 0.3217(5) 0.5936(6) 0.25 Uani 0.058(5) 12 0.5 d . . .
C4 C 0.3952(5) 0.6553(5) 0.25 Uani 0.050(4) 12 0.5 d . . .
C5 C 0.4554(5) 0.6446(5) 0.25 Uani 0.052(5) 12 0.5 d . . .
C6 C 0.4435(5) 0.5747(5) 0.25 Uani 0.055(5) 12 0.5 d . . .
H1C2 H 0.257339 0.477498 0.25 Uiso 0.1132 12 0.5 d . . .
H1C5 H 0.509956 0.690468 0.25 Uiso 0.0931 12 0.5 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


loop_
_atom_site_Fourier_wave_vector_seq_id
_atom_site_Fourier_wave_vector_q1_coeff
1 1
2 2

loop_
_jana_atom_site_crenel_ortho_func_id
_jana_atom_site_crenel_ortho_func_c
_jana_atom_site_crenel_ortho_func_w
_jana_atom_site_crenel_ortho_func_eps
? ? ? ?

loop_
_jana_atom_site_occ_Fourier_absolute_site_label
_jana_atom_site_occ_Fourier_absolute
O1 0.5
O2 0.5
C1 0.5
C2 0.5
C3 0.5
C4 0.5
C5 0.5
C6 0.5
H1C2 0.5
H1C5 0.5

loop_
_atom_site_occ_Fourier_atom_site_label
_atom_site_occ_Fourier_wave_vector_seq_id
_atom_site_occ_Fourier_param_cos
_atom_site_occ_Fourier_param_sin
Zn1 1 0.612(14) 0
Zn1' 1 0.612(14) 0
O1 1 0.306(7) 0
O2 1 0.306(7) 0
C1 1 0.306(7) 0
C2 1 0.306(7) 0
C3 1 0.306(7) 0
C4 1 0.306(7) 0
C5 1 0.306(7) 0
C6 1 0.306(7) 0
H1C2 1 0.306(7) 0
H1C5 1 0.306(7) 0

loop_
_jana_atom_site_occ_Legendre_atom_site_label
_jana_atom_site_occ_Legendre_param_order
_jana_atom_site_occ_Legendre_param_coeff
? ? ?

loop_
_jana_atom_site_occ_XHarm_atom_site_label
_jana_atom_site_occ_XHarm_param_order
_jana_atom_site_occ_XHarm_param_coeff
? ? ?

loop_
_jana_atom_site_occ_crenel_ortho_atom_site_label
_jana_atom_site_occ_crenel_ortho_param_order
_jana_atom_site_occ_crenel_ortho_id
_jana_atom_site_occ_crenel_ortho_param_coeff
? ? ? ?

loop_
_atom_site_occ_special_func_atom_site_label
_atom_site_occ_special_func_crenel_c
_atom_site_occ_special_func_crenel_w
Zn1 0 0.5
Zn1' 0.5 0.5

loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
Zn1 x 1 0 0
Zn1 y 1 0 0
Zn1 z 1 0 0.161(3)
Zn1' x 1 0 0
Zn1' y 1 0 0
Zn1' z 1 0 -0.161(3)
O1 x 1 -0.0002(9) 0
O1 y 1 -0.0027(9) 0
O1 z 1 0 0.044(4)
O2 x 1 -0.0027(11) 0
O2 y 1 -0.0049(11) 0
O2 z 1 0 0.013(4)

loop_
_jana_atom_site_displace_Legendre_atom_site_label
_jana_atom_site_displace_Legendre_axis
_jana_atom_site_displace_Legendre_param_order
_jana_atom_site_displace_Legendre_param_coeff
? ? ? ?

loop_
_jana_atom_site_displace_XHarm_site_label
_jana_atom_site_displace_XHarm_axis
_jana_atom_site_displace_XHarm_param_order
_jana_atom_site_displace_XHarm_param_coeff
? ? ? ?

loop_
_jana_atom_site_displace_crenel_ortho_atom_site_label
_jana_atom_site_displace_crenel_ortho_axis
_jana_atom_site_displace_crenel_ortho_id
_jana_atom_site_displace_crenel_ortho_param_order
_jana_atom_site_displace_crenel_ortho_param_coeff
? ? ? ? ?

loop_
_atom_site_displace_special_func_atom_site_label
_atom_site_displace_special_func_sawtooth_ax
_atom_site_displace_special_func_sawtooth_ay
_atom_site_displace_special_func_sawtooth_az
_atom_site_displace_special_func_sawtooth_c
_atom_site_displace_special_func_sawtooth_w
? ? ? ? ? ?

loop_
_atom_site_U_Fourier_atom_site_label
_atom_site_U_Fourier_tens_elem
_atom_site_U_Fourier_wave_vector_seq_id
_atom_site_U_Fourier_param_cos
_atom_site_U_Fourier_param_sin
? ? ? ? ?

loop_
_jana_atom_site_U_Legendre_atom_site_label
_jana_atom_site_U_Legendre_tens_elem
_jana_atom_site_U_Legendre_param_order
_jana_atom_site_U_Legendre_param_coeff
? ? ? ?

loop_
_jana_atom_site_U_XHarm_atom_site_label
_jana_atom_site_U_XHarm_tens_elem
_jana_atom_site_U_XHarm_param_order
_jana_atom_site_U_XHarm_param_coeff
? ? ? ?

loop_
_jana_atom_site_U_crenel_ortho_atom_site_label
_jana_atom_site_U_crenel_ortho_tens_elem
_jana_atom_site_U_crenel_ortho_id
_jana_atom_site_U_crenel_ortho_param_order
_jana_atom_site_U_crenel_ortho_param_coeff
? ? ? ? ?

loop_
_jana_atom_site_ADP_C_Fourier_atom_site_label
_jana_atom_site_ADP_C_Fourier_tens_elem
_jana_atom_site_ADP_C_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_C_Fourier_param_cos
_jana_atom_site_ADP_C_Fourier_param_sin
? ? ? ? ?

loop_
_jana_atom_site_ADP_D_Fourier_atom_site_label
_jana_atom_site_ADP_D_Fourier_tens_elem
_jana_atom_site_ADP_D_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_D_Fourier_param_cos
_jana_atom_site_ADP_D_Fourier_param_sin
? ? ? ? ?

loop_
_jana_atom_site_ADP_E_Fourier_atom_site_label
_jana_atom_site_ADP_E_Fourier_tens_elem
_jana_atom_site_ADP_E_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_E_Fourier_param_cos
_jana_atom_site_ADP_E_Fourier_param_sin
? ? ? ? ?

loop_
_jana_atom_site_ADP_F_Fourier_atom_site_label
_jana_atom_site_ADP_F_Fourier_tens_elem
_jana_atom_site_ADP_F_Fourier_wave_vector_seq_id
_jana_atom_site_ADP_F_Fourier_param_cos
_jana_atom_site_ADP_F_Fourier_param_sin
? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_ssg_symmetry_1
_geom_bond_site_ssg_symmetry_2
_geom_bond_distance_av
_geom_bond_distance_min
_geom_bond_distance_max
_geom_bond_publ_flag
? ? ? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_ssg_symmetry_1
_geom_angle_site_ssg_symmetry_2
_geom_angle_site_ssg_symmetry_3
_geom_angle_av
_geom_angle_min
_geom_angle_max
_geom_angle_publ_flag
? ? ? ? ? ? ? ? ? ?

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_site_ssg_symmetry_1
_geom_torsion_site_ssg_symmetry_2
_geom_torsion_site_ssg_symmetry_3
_geom_torsion_site_ssg_symmetry_4
_geom_torsion_av
_geom_torsion_min
_geom_torsion_max
? ? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?


# For import please use the tool of Jana2020 program:
# "Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file                   
;
   12    0    0    1    0
 5.987111 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000                                 000
 62.65139 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Zn1       1  2     0.125000 0.457252 0.449430 0.250000      100  2  1  0
 0.075454 0.073274 0.032339 0.053992 0.000000 0.000000      0110111100
 0.500000                                                   0
 0.000000 0.611940                                          00
 0.000000 0.000000                                          00
 0.000000 0.000000 0.161026 0.000000 0.000000 0.000000      001000
 0.000000                                                   0
Zn1'      1  2     0.125000 0.457252 0.449430 0.250000      100  2  1  0
 0.075454 0.073274 0.032339 0.053992 0.000000 0.000000      0000000000
 0.500000                                                   0
 0.000000 0.611940                                          00
 0.500000 0.000000                                          00
 0.000000 0.000000-0.161026 0.000000 0.000000 0.000000      000000
 0.000000                                                   0
O1        3  2     0.500000 0.365739 0.448655 0.250000      000  1  1  0
 0.070272 0.071927 0.143484 0.043609 0.000000 0.000000      0110111100
 0.500000                                                   0
 0.000000 0.305970                                          01
 0.000000 0.000000 0.043509-0.000174-0.002739 0.000000      001110
 0.000000                                                   0
O2        3  2     0.500000 0.495970 0.559210 0.250000      000  1  1  0
 0.076222 0.071200 0.128372 0.053169 0.000000 0.000000      0110111100
 0.500000                                                   0
 0.000000 0.305970                                          00
 0.000000 0.000000 0.013420-0.002748-0.004881 0.000000      001110
 0.000000                                                   0
C1        2  2     0.500000 0.373131 0.511338 0.250000      000  1  0  0
 0.100117 0.040403 0.033527 0.023693 0.000000 0.000000      0110111100
 0.500000                                                   0
 0.000000 0.305970                                          00
 0.000000                                                   0
C2        2  2     0.500000 0.311812 0.523578 0.250000      000  1  0  0
 0.063418 0.048487 0.088439 0.036688 0.000000 0.000000      0110111100
 0.500000                                                   0
 0.000000 0.305970                                          00
 0.000000                                                   0
C3        2  2     0.500000 0.321731 0.593607 0.250000      000  1  0  0
 0.040593 0.063594 0.074062 0.030291 0.000000 0.000000      0110111100
 0.500000                                                   0
 0.000000 0.305970                                          00
 0.000000                                                   0
C4        2  2     0.500000 0.395191 0.655337 0.250000      000  1  0  0
 0.045367 0.052638 0.036906 0.014297 0.000000 0.000000      0110111100
 0.500000                                                   0
 0.000000 0.305970                                          00
 0.000000                                                   0
C5        2  2     0.500000 0.455350 0.644611 0.250000      000  1  0  0
 0.049180 0.064257 0.058651 0.041040 0.000000 0.000000      0110111100
 0.500000                                                   0
 0.000000 0.305970                                          00
 0.000000                                                   0
C6        2  2     0.500000 0.443531 0.574701 0.250000      000  1  0  0
 0.032170 0.066702 0.073448 0.029455 0.000000 0.000000      0110111100
 0.500000                                                   0
 0.000000 0.305970                                          00
 0.000000                                                   0
H1C2      4  1     0.500000 0.257339 0.477498 0.250000      000  1  0  0
 0.113238 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
 0.500000                                                   0
 0.000000 0.305970                                          00
 0.000000                                                   0
H1C5      4  1     0.500000 0.509956 0.690468 0.250000      000  1  0  0
 0.093108 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
 0.500000                                                   0
 0.000000 0.305970                                          00
 0.000000                                                   0
--------------------------   s.u. block   --------------------------------------
 0.210312 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 11.38717 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Zn1                0.000000 0.000374 0.000368 0.000000
 0.004481 0.004624 0.007516 0.003745 0.000000 0.000000
 0.000000
 0.000000 0.014207
 0.000000 0.000000
 0.000000 0.000000 0.003491 0.000000 0.000000 0.000000
 0.000000
Zn1'               0.000000 0.000374 0.000368 0.000000
 0.004481 0.004624 0.007516 0.003745 0.000000 0.000000
 0.000000
 0.000000 0.014207
 0.000000 0.000000
 0.000000 0.000000 0.003491 0.000000 0.000000 0.000000
 0.000000
O1                 0.000000 0.000722 0.000727 0.000000
 0.005789 0.005953 0.008027 0.004828 0.000000 0.000000
 0.000000
 0.000000 0.007104
 0.000000 0.000000 0.004203 0.000912 0.000930 0.000000
 0.000000
O2                 0.000000 0.000667 0.000670 0.000000
 0.005646 0.005188 0.007854 0.004717 0.000000 0.000000
 0.000000
 0.000000 0.007104
 0.000000 0.000000 0.003935 0.001083 0.001090 0.000000
 0.000000
C1                 0.000000 0.000613 0.000464 0.000000
 0.007684 0.005180 0.004455 0.005650 0.000000 0.000000
 0.000000
 0.000000 0.007104
 0.000000
C2                 0.000000 0.000549 0.000473 0.000000
 0.006220 0.005803 0.006351 0.005114 0.000000 0.000000
 0.000000
 0.000000 0.007104
 0.000000
C3                 0.000000 0.000499 0.000563 0.000000
 0.005081 0.006545 0.006068 0.004614 0.000000 0.000000
 0.000000
 0.000000 0.007104
 0.000000
C4                 0.000000 0.000484 0.000487 0.000000
 0.004945 0.005558 0.004360 0.004111 0.000000 0.000000
 0.000000
 0.000000 0.007104
 0.000000
C5                 0.000000 0.000467 0.000510 0.000000
 0.005329 0.006091 0.005073 0.004927 0.000000 0.000000
 0.000000
 0.000000 0.007104
 0.000000
C6                 0.000000 0.000482 0.000533 0.000000
 0.005476 0.007699 0.004939 0.005775 0.000000 0.000000
 0.000000
 0.000000 0.007104
 0.000000
H1C2               0.000000-0.100000-0.100000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000
 0.000000 0.007104
 0.000000
H1C5               0.000000-0.100000-0.100000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000
 0.000000 0.007104
 0.000000
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
--------------------------   Fourier maxima   ----------------------------------
    1    1    3
Max1      1  1     1.000000 0.000000 0.000000 0.000000      000  0  1  0
     0.11     0.15
-0.000045-0.000045 0.000000 0.000000 0.000000 0.000000
 0.000000
Max2      1  1     1.000000 0.439140 0.494480 0.249993      000  0  1  0
     0.15     0.14
-0.000238 0.000205 0.006324 0.006475 0.004467 0.000121
 0.000000
Max3      1  1     1.000000 0.778938 0.220036 0.250000      000  0  1  0
     0.17     0.14
 0.000000 0.000000 0.001613-0.006723-0.004407 0.000000
 0.000000
Max4      1  1     1.000000 0.124773 0.537449 0.251965      000  0  1  0
     0.14     0.13
-0.001811-0.005983 0.005757 0.006129 0.023390-0.002013
 0.000000
Max5      1  1     1.000000 0.415789 0.018247 0.250116      000  0  1  0
     0.17     0.13
 0.000112 0.000369 0.011330 0.006018-0.000621-0.000977
 0.000000
Max6      1  1     1.000000 0.705768 0.207829 0.250555      000  0  1  0
     0.16     0.12
-0.000212-0.000334 0.023495-0.005592-0.007062-0.000942
 0.000000
Max7      1  1     1.000000 0.841009 0.165454 0.253968      000  0  1  0
     0.12     0.12
-0.000077-0.000310 0.010358-0.027638-0.027094-0.006846
 0.000000
Max8      1  1     1.000000 0.373803 0.586794 0.250000      000  0  1  0
     0.15     0.10
-0.000248 0.000062 0.022585-0.003000 0.002251 0.000000
 0.000000
--------------------------   Fourier minima   ----------------------------------
    1    1    3
Min1      1  1     1.000000 0.636731 0.264397 0.048963      000  0  0  0
     0.14     0.13
Min2      1  1     1.000000 0.638072 0.264127 0.051058      000  0  0  0
     0.14     0.13
Min3      1  1     1.000000 0.628490 0.260986 0.046405      000  0  0  0
     0.14     0.13
Min4      1  1     1.000000 0.637103 0.264790 0.051904      000  0  0  0
     0.14     0.13
Min5      1  1     1.000000 0.633031 0.264034 0.047355      000  0  0  0
     0.14     0.13
#--------------------------------------------------------------------------------
;


_Jana_m50_file                   
;
Version Jana2020
title
cell 20.86623 20.86623 3.16493 90 90 120
esdcell 0 0 0 0 0 0
ndim 4 ncomp 1
qi 0 0 0.3488
qr 0 0 0
spgroup P63/mmc(00g)00ss 194 6
lattice P
symmetry x1 x2 x3 x4
symmetry -x2 x1-x2 x3 x4
symmetry -x1+x2 -x1 x3 x4
symmetry -x1 -x2 x3+1/2 x4
symmetry x2 -x1+x2 x3+1/2 x4
symmetry x1-x2 x1 x3+1/2 x4
symmetry x2 x1 -x3 -x4+1/2
symmetry x1-x2 -x2 -x3 -x4+1/2
symmetry -x1 -x1+x2 -x3 -x4+1/2
symmetry -x2 -x1 -x3+1/2 -x4+1/2
symmetry -x1+x2 x2 -x3+1/2 -x4+1/2
symmetry x1 x1-x2 -x3+1/2 -x4+1/2
symmetry -x1 -x2 -x3 -x4
symmetry x2 -x1+x2 -x3 -x4
symmetry x1-x2 x1 -x3 -x4
symmetry x1 x2 -x3+1/2 -x4
symmetry -x2 x1-x2 -x3+1/2 -x4
symmetry -x1+x2 -x1 -x3+1/2 -x4
symmetry -x2 -x1 x3 x4+1/2
symmetry -x1+x2 x2 x3 x4+1/2
symmetry x1 x1-x2 x3 x4+1/2
symmetry x2 x1 x3+1/2 x4+1/2
symmetry x1-x2 -x2 x3+1/2 x4+1/2
symmetry -x1 -x1+x2 x3+1/2 x4+1/2
unitsnumb 3
atlist Zn C12 O4 H0
formtab -62
atom Zn atradius 1.37 color 143143129
atom C atradius 0.77 color 128073041
atom O atradius 0.74 color 254003000
atom H atradius 0.46 color 255204204
roundmethod 1
end
*******************************************************************************
refine
  cycles 100 fsquare 0 refexcl 10 damp 0.1 uisolim 0
  iext 3 itypex 1 idistr 1 radius 0.01
  restric Zn1 13 Zn1'
  equation : ocos1[O2]=ocos1[O1]
  equation : ocos1[C1]=ocos1[O1]
  equation : ocos1[C2]=ocos1[O1]
  equation : ocos1[C3]=ocos1[O1]
  equation : ocos1[C4]=ocos1[O1]
  equation : ocos1[C5]=ocos1[O1]
  equation : ocos1[C6]=ocos1[O1]
  equation : ocos1[H1C2]=ocos1[O1]
  equation : ocos1[H1C5]=ocos1[O1]
  equation : x[Zn1']=x[Zn1]
  equation : y[Zn1']=y[Zn1]
  equation : z[Zn1']=z[Zn1]
  equation : ocos1[Zn1]=2*ocos1[O1]
  equation : ocos1[Zn1']=2*ocos1[O1]
  equation : zsin1[Zn1']=-zsin1[Zn1]
  fixed ind xsin*[*]
  fixed ind ysin*[*]
  fixed ind zort2[*]
  !fixed xyz Zn*
  fixed value 0.25 z[*]
  fixed ind xcos1[Zn1]
  fixed ind ycos1[Zn1]
  fixed ind xcos1[Zn1']
  fixed ind ycos1[Zn1']
  !scale 2 for hklm : m=2n+1
  keep hydro triang C2 2 1 C1 C3 1.06 H1C2
  keep ADP riding C2 1.8 H1C2
  keep hydro triang C5 2 1 C4 C6 1.06 H1C5
  keep ADP riding C5 1.8 H1C5
end refine
fourier
  maptype 6 orient 1234 step 0.05
  x4lim 0 0.9 0.1
end fourier
dist
end dist
contour
  scopesec 1 step 0.05 occcutoffr 0.1
  x4lim 0 2 0.05
  atdewolff 111 *
  plane Plane#1
    pntplane 2 0.460618 0.45254 0.250637
    pntplane 2 1 1 0
    pntplane 2 0 0 1
    dltplane 0.2
    scpplane 5 5 2
    shfplane 2.5 2.5 1
    drawatom Zn1#s16 0 2
    drawatom Zn1 0 2
    drawatom Zn1#s22t0,0,-1 0 2
    drawatom Zn1#s7 0 2
    drawatom Zn1#s7t0,0,1 0 2
    drawatom Zn1#s22 0 2
    drawatom Zn1#s10t1,1,0 0 2
    drawatom Zn1#s19t1,1,0 0 2
    drawatom Zn1#t0,0,-1 0 2
    drawatom Zn1#s16t0,0,-1 0 2
    drawatom Zn1#s4t1,1,-1 0 2
    drawatom Zn1#s13t1,1,0 0 2
    drawatom Zn1#s13t1,1,1 0 2
    drawatom Zn1#s4t1,1,0 0 2
    drawatom Zn1#s10t1,1,1 0 2
    drawatom Zn1#s19t1,1,1 0 2
    drawatom Zn1#s16t0,0,1 0 2
    drawatom Zn1#t0,0,1 0 2
  endplane
end contour
mod2d
end mod2d
;


####################################################################### 
# 
# 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_I_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2446225'
loop_
_audit_author_name
_audit_author_address
'Julius Oppenheim'
;Massachusetts Institute of Technology
United States of America
;
_audit_update_record             
;
2025-04-23 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        Zn3(HOTP)2
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C36 H12 O12 Zn3'
_chemical_formula_weight         273.5
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P -6 2 c'
_symmetry_space_group_name_Hall  'P -6c;-2c'
_symmetry_Int_Tables_number      190

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 x,y,-z+1/2
5 -y,x-y,-z+1/2
6 -x+y,-x,-z+1/2
7 y,x,-z
8 x-y,-y,-z
9 -x,-x+y,-z
10 y,x,z+1/2
11 x-y,-y,z+1/2
12 -x,-x+y,z+1/2

_cell_length_a                   20.8662
_cell_length_b                   20.8662
_cell_length_c                   9.4948
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3580.173

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            9

_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    293
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.1417
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             ?

_exptl_absorpt_coefficient_mu    0
_exptl_crystal_description       needle
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            black
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      293
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           electron
_diffrn_radiation_source         ?
_diffrn_radiation_wavelength     0.0251
_diffrn_radiation_monochromator  ?
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  ?
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       ?
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            13335
_diffrn_reflns_theta_min         0.04
_diffrn_reflns_theta_max         0.88
_diffrn_reflns_theta_full        0.83
_diffrn_measured_fraction_theta_max 0.93
_diffrn_measured_fraction_theta_full 0.98
_diffrn_reflns_av_R_equivalents  0.1644
_diffrn_reflns_av_unetI/netI     0.1351
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          electron

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
The structure was produced by taking the supercell for the 3-fold
approximant of the incommensurate Zn3HOTP2 (CCDC deposition 2409102). 
;

_reflns_number_total             1093
_reflns_number_gt                497
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.1992
_refine_ls_wR_factor_gt          0.2259
_refine_ls_R_factor_all          0.2904
_refine_ls_wR_factor_ref         0.2392
_refine_ls_goodness_of_fit_ref   3.0896
_refine_ls_goodness_of_fit_gt    4.4582
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         1093
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_number_constraints    25
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo)+(0.01P)²+0.0000P] where P=(Fo+2Fc)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0430
_refine_ls_shift/su_mean         0.0102
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.14
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick, 2015)'
_refine_ls_extinction_coef       63(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?


loop_
_atom_type_symbol
_atom_type_scat_source
C International_Tables_Vol_C
H International_Tables_Vol_C
O International_Tables_Vol_C
Zn International_Tables_Vol_C

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1-3 Zn 0.457252 0.44943 0.75 Uani 0.0529 6 0.403 d . . .
Zn1'-1 Zn 0.457252 0.44943 0.036849 Uani 0.0529 12 0.1735 d . . .
O1-1 O 0.365826 0.450025 0.095893 Uani 0.0916 12 0.347 d . . .
O1-3 O 0.365565 0.445916 0.75 Uani 0.0916 6 0.806 d . . .
O2-1 O 0.497344 0.561651 0.087207 Uani 0.0847 12 0.347 d . . .
O2-3 O 0.493222 0.554329 0.75 Uani 0.0847 6 0.806 d . . .
C1-1 C 0.373131 0.511338 0.083333 Uani 0.0631 12 0.347 d . . .
C1-3 C 0.373131 0.511338 0.75 Uani 0.0631 6 0.806 d . . .
C2-1 C 0.311812 0.523578 0.083333 Uani 0.0629 12 0.347 d . . .
C2-3 C 0.311812 0.523578 0.75 Uani 0.0629 6 0.806 d . . .
C3-1 C 0.321731 0.593607 0.083333 Uani 0.0575 12 0.347 d . . .
C3-3 C 0.321731 0.593607 0.75 Uani 0.0575 6 0.806 d . . .
C4-1 C 0.395191 0.655337 0.083333 Uani 0.0495 12 0.347 d . . .
C4-3 C 0.395191 0.655337 0.75 Uani 0.0495 6 0.806 d . . .
C5-1 C 0.45535 0.644611 0.083333 Uani 0.0517 12 0.347 d . . .
C5-3 C 0.45535 0.644611 0.75 Uani 0.0517 6 0.806 d . . .
C6-1 C 0.443531 0.574701 0.083333 Uani 0.0553 12 0.347 d . . .
C6-3 C 0.443531 0.574701 0.75 Uani 0.0553 6 0.806 d . . .
H1C2-1 H 0.257339 0.477498 0.083333 Uiso 0.1132 12 0.347 d . . .
H1C2-3 H 0.257339 0.477498 0.75 Uiso 0.1132 6 0.806 d . . .
H1C5-1 H 0.509956 0.690468 0.083333 Uiso 0.0931 12 0.347 d . . .
H1C5-3 H 0.509956 0.690468 0.75 Uiso 0.0931 6 0.806 d . . .
Zn11-2 Zn 0.542748 0.55057 0.536849 Uani 0.0529 12 0.3265 d . . .
Zn1'1-1 Zn 0.542748 0.55057 0.25 Uani 0.0529 6 0.097 d . . .
O11-1 O 0.634087 0.548606 0.25 Uani 0.0916 6 0.194 d . . .
O11-2 O 0.634348 0.552714 0.570773 Uani 0.0916 12 0.653 d . . .
O21-1 O 0.501282 0.435909 0.25 Uani 0.0847 6 0.194 d . . .
O21-2 O 0.505404 0.443231 0.579459 Uani 0.0847 12 0.653 d . . .
C11-1 C 0.626869 0.488662 0.25 Uani 0.0631 6 0.194 d . . .
C11-2 C 0.626869 0.488662 0.583333 Uani 0.0631 12 0.653 d . . .
C21-1 C 0.688188 0.476422 0.25 Uani 0.0629 6 0.194 d . . .
C21-2 C 0.688188 0.476422 0.583333 Uani 0.0629 12 0.653 d . . .
C31-1 C 0.678269 0.406393 0.25 Uani 0.0575 6 0.194 d . . .
C31-2 C 0.678269 0.406393 0.583333 Uani 0.0575 12 0.653 d . . .
C41-1 C 0.604809 0.344663 0.25 Uani 0.0495 6 0.194 d . . .
C41-2 C 0.604809 0.344663 0.583333 Uani 0.0495 12 0.653 d . . .
C51-1 C 0.54465 0.355389 0.25 Uani 0.0517 6 0.194 d . . .
C51-2 C 0.54465 0.355389 0.583333 Uani 0.0517 12 0.653 d . . .
C61-1 C 0.556469 0.425299 0.25 Uani 0.0553 6 0.194 d . . .
C61-2 C 0.556469 0.425299 0.583333 Uani 0.0553 12 0.653 d . . .
H1C21-1 H 0.742661 0.522502 0.25 Uiso 0.1132 6 0.194 d . . .
H1C21-2 H 0.742661 0.522502 0.583333 Uiso 0.1132 12 0.653 d . . .
H1C51-1 H 0.490044 0.309532 0.25 Uiso 0.0931 6 0.194 d . . .
H1C51-2 H 0.490044 0.309532 0.583333 Uiso 0.0931 12 0.653 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?
