# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_hmt_1x
_database_code_depnum_ccdc_archive 'CCDC 2069992'
loop_
_audit_author_name
_audit_author_address
'Carol Hua'
;Deakin University
Australia
;
_audit_update_record             
;
2022-03-10 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_audit_creation_date             2022-03-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H34 Cd3 N6 O9'
_chemical_formula_sum            'C60 H34 Cd3 N6 O9'
_chemical_formula_weight         1320.13
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           83
_space_group_name_H-M_alt        'P 4/m'
_space_group_name_Hall           '-P 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'

_cell_length_a                   18.53870(10)
_cell_length_b                   18.53870(10)
_cell_length_c                   16.41120(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5640.26(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    45251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.2580
_cell_measurement_theta_min      3.3630
_shelx_estimated_absorpt_T_max   0.600
_shelx_estimated_absorpt_T_min   0.451
_exptl_absorpt_coefficient_mu    4.741
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.15 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.777
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            93674
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.265
_diffrn_reflns_theta_min         2.692
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.00000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5980
_reflns_number_total             6268
_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       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.15 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.129
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         6268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0849
_refine_ls_restrained_S_all      1.111
_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)+(0.1776P)²+1.3304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2285
_refine_ls_wR_factor_ref         0.2315
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8158(16)
 0.1842(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Others
 Fixed Sof: Cd2(0.25) O3(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_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 0.55108(3) 0.36954(2) 0.0000 0.05959(19) Uani 1 2 d S T P . .
Cd2 Cd 0.44918(13) -0.01181(8) 0.5000 0.1122(6) Uani 0.5 2 d S T P . .
O1 O 0.45662(19) 0.3890(2) 0.0868(2) 0.0682(8) Uani 1 1 d . . . . .
O2 O 0.3420(3) 0.3601(3) 0.0975(3) 0.0863(11) Uani 1 1 d . . . . .
O3 O 0.3356(18) -0.054(2) 0.5000 0.185(13) Uani 0.5 2 d S T P . .
C1 C 0.4470(7) 0.2232(4) 0.4588(4) 0.123(4) Uani 1 1 d . . . . .
H1 H 0.4380 0.2634 0.4243 0.147 Uiso 1 1 calc R U . . .
C2 C 0.4632(7) 0.1503(4) 0.4330(4) 0.119(4) Uani 1 1 d . . . . .
C3 C 0.4687(6) 0.1278(4) 0.3510(3) 0.112(3) Uani 1 1 d . . . . .
C4 C 0.4865(7) 0.0584(4) 0.3241(3) 0.118(3) Uani 1 1 d . . . . .
C5 C 0.4918(7) 0.0356(4) 0.2396(3) 0.110(3) Uani 1 1 d . . . . .
H5 H 0.4850 0.0651 0.1929 0.132 Uiso 1 1 calc R U . . .
C6 C 0.4540(5) 0.1839(3) 0.2892(3) 0.093(2) Uani 1 1 d . . . . .
C7 C 0.3852(8) 0.1985(6) 0.2670(6) 0.131(4) Uani 1 1 d . . . . .
H7 H 0.3467 0.1714 0.2900 0.157 Uiso 1 1 calc R U . . .
C8 C 0.3701(5) 0.2534(6) 0.2104(6) 0.121(3) Uani 1 1 d . . . . .
H8 H 0.3215 0.2622 0.1948 0.145 Uiso 1 1 calc R U . . .
C9 C 0.4236(4) 0.2939(3) 0.1777(3) 0.0727(12) Uani 1 1 d . . . . .
C10 C 0.4943(5) 0.2790(5) 0.2012(4) 0.100(2) Uani 1 1 d . . . . .
H10 H 0.5332 0.3065 0.1801 0.120 Uiso 1 1 calc R U . . .
C11 C 0.5069(6) 0.2233(5) 0.2562(4) 0.107(2) Uani 1 1 d . . . . .
H11 H 0.5553 0.2127 0.2709 0.128 Uiso 1 1 calc R U . . .
C12 C 0.4060(3) 0.3511(3) 0.1177(4) 0.0723(13) Uani 1 1 d . . . . .
C13 C 0.4711(6) 0.2148(4) 0.0000 0.078(2) Uani 1 2 d S T P . .
H13 H 0.4283 0.2429 0.0000 0.094 Uiso 1 2 calc R U P . .
C14 C 0.4651(7) 0.1405(5) 0.0000 0.090(3) Uani 1 2 d S T P . .
H14 H 0.4191 0.1180 0.0000 0.108 Uiso 1 2 calc R U P . .
C15 C 0.5278(7) 0.0993(5) 0.0000 0.090(3) Uani 1 2 d S T P . .
C16 C 0.5895(8) 0.1318(6) 0.0000 0.120(4) Uani 1 2 d S T P . .
H16 H 0.6329 0.1045 0.0000 0.144 Uiso 1 2 calc R U P . .
C17 C 0.5924(8) 0.2094(5) 0.0000 0.129(6) Uani 1 2 d S T P . .
H17 H 0.6380 0.2328 0.0000 0.155 Uiso 1 2 calc R U P . .
C18 C 0.5292(8) 0.0192(6) 0.0000 0.102(3) Uani 1 2 d S T P . .
H18 H 0.5745 -0.0047 0.0000 0.123 Uiso 1 2 calc R U P . .
N1 N 0.4713(10) 0.1087(5) 0.5000 0.142(6) Uani 1 2 d S T P . .
N2 N 0.5000 0.0000 0.3722(4) 0.145(6) Uani 1 2 d S T P . .
N3 N 0.5340(5) 0.2483(4) 0.0000 0.0840(19) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.286(3) . ?
Cd1 O1 2.286(3) 6 ?
Cd1 O1 2.422(4) 8_655 ?
Cd1 O1 2.422(4) 3_655 ?
Cd1 O2 2.352(4) 8_655 ?
Cd1 O2 2.352(4) 3_655 ?
Cd1 C12 2.735(6) 3_655 ?
Cd1 C12 2.735(6) 8_655 ?
Cd1 N3 2.271(7) . ?
Cd2 Cd2 1.934(5) 5_656 ?
Cd2 O3 2.25(3) . ?
Cd2 N1 2.272(11) . ?
Cd2 N1 2.324(13) 5_656 ?
Cd2 N2 2.310(6) . ?
Cd2 N2 2.310(6) 5_656 ?
O1 Cd1 2.423(4) 7_565 ?
O1 C12 1.277(7) . ?
O2 Cd1 2.352(4) 7_565 ?
O2 C12 1.244(8) . ?
C1 C1 1.354(13) 6_556 ?
C1 H1 0.9500 . ?
C1 C2 1.447(10) . ?
C2 C3 1.412(8) . ?
C2 N1 1.351(9) . ?
C3 C4 1.401(11) . ?
C3 C6 1.477(8) . ?
C4 C5 1.454(8) . ?
C4 N2 1.362(7) . ?
C5 C5 1.353(15) 2_655 ?
C5 H5 0.9500 . ?
C6 C7 1.355(15) . ?
C6 C11 1.337(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.406(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.355(10) . ?
C9 C10 1.393(11) . ?
C9 C12 1.483(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(10) . ?
C11 H11 0.9500 . ?
C12 Cd1 2.735(6) 7_565 ?
C13 H13 0.9500 . ?
C13 C14 1.383(13) . ?
C13 N3 1.319(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(16) . ?
C15 C16 1.293(19) . ?
C15 C18 1.485(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.440(14) . ?
C17 H17 0.9500 . ?
C17 N3 1.301(15) . ?
C18 C18 1.30(3) 5_655 ?
C18 H18 0.9500 . ?
N1 Cd2 2.324(13) 5_656 ?
N1 C2 1.351(9) 6_556 ?
N2 Cd2 2.310(6) 5_656 ?
N2 C4 1.362(7) 2_655 ?

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 77.1(2) . 6 ?
O1 Cd1 O1 83.1(2) 6 8_655 ?
O1 Cd1 O1 83.1(2) . 3_655 ?
O1 Cd1 O1 72.03(18) 3_655 8_655 ?
O1 Cd1 O1 127.75(18) . 8_655 ?
O1 Cd1 O1 127.75(18) 6 3_655 ?
O1 Cd1 O2 173.96(17) 6 3_655 ?
O1 Cd1 O2 98.43(17) 6 8_655 ?
O1 Cd1 O2 98.43(17) . 3_655 ?
O1 Cd1 O2 173.96(17) . 8_655 ?
O1 Cd1 C12 155.39(17) . 8_655 ?
O1 Cd1 C12 86.91(15) 3_655 8_655 ?
O1 Cd1 C12 91.67(17) 6 8_655 ?
O1 Cd1 C12 27.84(16) 3_655 3_655 ?
O1 Cd1 C12 155.38(17) 6 3_655 ?
O1 Cd1 C12 86.91(15) 8_655 3_655 ?
O1 Cd1 C12 27.84(16) 8_655 8_655 ?
O1 Cd1 C12 91.67(17) . 3_655 ?
O2 Cd1 O1 102.93(17) 3_655 8_655 ?
O2 Cd1 O1 54.81(15) 8_655 8_655 ?
O2 Cd1 O1 102.93(17) 8_655 3_655 ?
O2 Cd1 O1 54.81(15) 3_655 3_655 ?
O2 Cd1 O2 85.7(3) 3_655 8_655 ?
O2 Cd1 C12 26.98(17) 3_655 3_655 ?
O2 Cd1 C12 93.99(18) 8_655 3_655 ?
O2 Cd1 C12 26.98(17) 8_655 8_655 ?
O2 Cd1 C12 93.99(18) 3_655 8_655 ?
C12 Cd1 C12 89.8(2) 3_655 8_655 ?
N3 Cd1 O1 92.8(2) . . ?
N3 Cd1 O1 136.38(14) . 8_655 ?
N3 Cd1 O1 136.38(14) . 3_655 ?
N3 Cd1 O1 92.8(2) . 6 ?
N3 Cd1 O2 83.3(2) . 3_655 ?
N3 Cd1 O2 83.3(2) . 8_655 ?
N3 Cd1 C12 109.74(19) . 3_655 ?
N3 Cd1 C12 109.74(19) . 8_655 ?
Cd2 Cd2 O3 172.5(11) 5_656 . ?
Cd2 Cd2 N1 63.7(4) 5_656 5_656 ?
Cd2 Cd2 N1 66.5(5) 5_656 . ?
Cd2 Cd2 N2 65.25(9) 5_656 5_656 ?
Cd2 Cd2 N2 65.25(9) 5_656 . ?
O3 Cd2 N1 121.0(11) . . ?
O3 Cd2 N1 108.8(12) . 5_656 ?
O3 Cd2 N2 114.52(11) . . ?
O3 Cd2 N2 114.52(11) . 5_656 ?
N1 Cd2 N1 130.2(2) . 5_656 ?
N1 Cd2 N2 80.40(18) . 5_656 ?
N1 Cd2 N2 80.40(18) . . ?
N2 Cd2 N1 79.32(17) 5_656 5_656 ?
N2 Cd2 N1 79.32(17) . 5_656 ?
N2 Cd2 N2 130.50(18) 5_656 . ?
Cd1 O1 Cd1 102.51(15) . 7_565 ?
C12 O1 Cd1 89.8(3) . 7_565 ?
C12 O1 Cd1 136.3(4) . . ?
C12 O2 Cd1 93.9(3) . 7_565 ?
C1 C1 H1 126.5 6_556 . ?
C1 C1 C2 107.0(3) 6_556 . ?
C2 C1 H1 126.5 . . ?
C3 C2 C1 124.7(6) . . ?
N1 C2 C1 108.5(6) . . ?
N1 C2 C3 126.8(7) . . ?
C2 C3 C6 115.7(6) . . ?
C4 C3 C2 126.0(6) . . ?
C4 C3 C6 118.3(5) . . ?
C3 C4 C5 125.7(6) . . ?
N2 C4 C3 126.3(5) . . ?
N2 C4 C5 108.0(6) . . ?
C4 C5 H5 126.3 . . ?
C5 C5 C4 107.4(4) 2_655 . ?
C5 C5 H5 126.3 2_655 . ?
C7 C6 C3 119.9(8) . . ?
C11 C6 C3 121.8(9) . . ?
C11 C6 C7 118.2(7) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.7(9) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(9) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C10 118.0(6) . . ?
C8 C9 C12 119.9(7) . . ?
C10 C9 C12 122.2(5) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 C9 119.0(8) . . ?
C11 C10 H10 120.5 . . ?
C6 C11 C10 123.0(9) . . ?
C6 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
O1 C12 Cd1 62.4(3) . 7_565 ?
O1 C12 C9 119.7(6) . . ?
O2 C12 Cd1 59.1(3) . 7_565 ?
O2 C12 O1 121.4(5) . . ?
O2 C12 C9 118.9(5) . . ?
C9 C12 Cd1 175.9(4) . 7_565 ?
C14 C13 H13 118.7 . . ?
N3 C13 H13 118.7 . . ?
N3 C13 C14 122.7(10) . . ?
C13 C14 H14 120.6 . . ?
C13 C14 C15 118.7(11) . . ?
C15 C14 H14 120.6 . . ?
C14 C15 C18 124.4(11) . . ?
C16 C15 C14 118.9(9) . . ?
C16 C15 C18 116.7(12) . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 119.9(12) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.3 . . ?
N3 C17 C16 121.5(13) . . ?
N3 C17 H17 119.3 . . ?
C15 C18 H18 118.9 . . ?
C18 C18 C15 122.2(17) 5_655 . ?
C18 C18 H18 118.9 5_655 . ?
Cd2 N1 Cd2 49.8(2) . 5_656 ?
C2 N1 Cd2 120.8(7) . 5_656 ?
C2 N1 Cd2 122.8(6) 6_556 . ?
C2 N1 Cd2 122.8(6) . . ?
C2 N1 Cd2 120.8(7) 6_556 5_656 ?
C2 N1 C2 108.9(9) 6_556 . ?
Cd2 N2 Cd2 49.50(18) 5_656 . ?
C4 N2 Cd2 121.7(4) 2_655 . ?
C4 N2 Cd2 121.7(4) . 5_656 ?
C4 N2 Cd2 121.7(4) . . ?
C4 N2 Cd2 121.7(4) 2_655 5_656 ?
C4 N2 C4 109.3(7) 2_655 . ?
C13 N3 Cd1 126.1(6) . . ?
C17 N3 Cd1 115.6(7) . . ?
C17 N3 C13 118.3(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C12 Cd1 -108.0(5) . . . 7_565 ?
Cd1 O1 C12 O2 -110.9(6) . . . . ?
Cd1 O1 C12 O2 -2.8(6) 7_565 . . . ?
Cd1 O1 C12 C9 68.0(7) . . . . ?
Cd1 O1 C12 C9 176.0(5) 7_565 . . . ?
Cd1 O2 C12 O1 2.9(6) 7_565 . . . ?
Cd1 O2 C12 C9 -175.9(4) 7_565 . . . ?
C1 C1 C2 C3 -179.6(11) 6_556 . . . ?
C1 C1 C2 N1 1.0(13) 6_556 . . . ?
C1 C2 C3 C4 177.9(12) . . . . ?
C1 C2 C3 C6 -2.1(18) . . . . ?
C1 C2 N1 Cd2 152.7(9) . . . . ?
C1 C2 N1 Cd2 -148.0(9) . . . 5_656 ?
C1 C2 N1 C2 -2(2) . . . 6_556 ?
C2 C3 C4 C5 179.8(12) . . . . ?
C2 C3 C4 N2 2(2) . . . . ?
C2 C3 C6 C7 -83.5(12) . . . . ?
C2 C3 C6 C11 93.7(12) . . . . ?
C3 C2 N1 Cd2 33(2) . . . 5_656 ?
C3 C2 N1 Cd2 -27(2) . . . . ?
C3 C2 N1 C2 179.0(8) . . . 6_556 ?
C3 C4 C5 C5 -178.4(14) . . . 2_655 ?
C3 C4 N2 Cd2 27.9(15) . . . . ?
C3 C4 N2 Cd2 -31.1(15) . . . 5_656 ?
C3 C4 N2 C4 178.4(16) . . . 2_655 ?
C3 C6 C7 C8 177.7(10) . . . . ?
C3 C6 C11 C10 -176.3(8) . . . . ?
C4 C3 C6 C7 96.4(13) . . . . ?
C4 C3 C6 C11 -86.3(12) . . . . ?
C5 C4 N2 Cd2 150.5(7) . . . 5_656 ?
C5 C4 N2 Cd2 -150.5(7) . . . . ?
C5 C4 N2 C4 0.0(6) . . . 2_655 ?
C6 C3 C4 C5 -0.2(19) . . . . ?
C6 C3 C4 N2 -178.4(9) . . . . ?
C6 C7 C8 C9 -1.3(19) . . . . ?
C7 C6 C11 C10 0.9(14) . . . . ?
C7 C8 C9 C10 0.7(16) . . . . ?
C7 C8 C9 C12 179.5(9) . . . . ?
C8 C9 C10 C11 0.6(12) . . . . ?
C8 C9 C12 O1 -179.8(8) . . . . ?
C8 C9 C12 O2 -0.9(10) . . . . ?
C9 C10 C11 C6 -1.5(14) . . . . ?
C10 C9 C12 O1 -1.0(9) . . . . ?
C10 C9 C12 O2 177.8(7) . . . . ?
C11 C6 C7 C8 0.4(16) . . . . ?
C12 C9 C10 C11 -178.2(7) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C18 180.0 . . . . ?
C14 C13 N3 Cd1 180.0 . . . . ?
C14 C13 N3 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C18 C18 0.0 . . . 5_655 ?
C15 C16 C17 N3 0.0 . . . . ?
C16 C15 C18 C18 180.0 . . . 5_655 ?
C16 C17 N3 Cd1 180.0 . . . . ?
C16 C17 N3 C13 0.0 . . . . ?
C18 C15 C16 C17 180.0 . . . . ?
N1 C2 C3 C4 -3(2) . . . . ?
N1 C2 C3 C6 177.2(14) . . . . ?
N2 C4 C5 C5 0.1(17) . . . 2_655 ?
N3 C13 C14 C15 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8158(16)
2 0.1842(16)

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.732 -0.069 -0.488 3591.5 661.2 ?

_smtbx_masks_special_details     ?

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

data_ejg-1-2-3x
_database_code_depnum_ccdc_archive 'CCDC 2069994'
loop_
_audit_author_name
_audit_author_address
'Carol Hua'
;Deakin University
Australia
;
_audit_update_record             
;
2022-03-10 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_audit_creation_date             2022-03-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C60 H34 Cd2 N6 O9 Zn'
_chemical_formula_sum            'C60 H34 Cd2 N6 O9 Zn'
_chemical_formula_weight         1273.10
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           83
_space_group_name_H-M_alt        'P 4/m'
_space_group_name_Hall           '-P 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'

_cell_length_a                   18.53870(10)
_cell_length_b                   18.53870(10)
_cell_length_c                   16.41120(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5640.26(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    48591
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.7380
_cell_measurement_theta_min      77.7940
_shelx_estimated_absorpt_T_max   0.008
_shelx_estimated_absorpt_T_min   0.007
_exptl_absorpt_coefficient_mu    3.492
_exptl_absorpt_correction_T_min  0.68377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.750
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            73075
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.794
_diffrn_reflns_theta_min         2.383
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'micro-focus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6168
_reflns_number_total             6277
_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_data_collection       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.953
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         6277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.174
_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)+(0.1307P)²+2.5452P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.1799
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.4053(17)
 0.5947(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Others
 Fixed Sof: Zn1(0.25) O3(0.25)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C18(H18)
;
_atom_sites_solution_hydrogens   geom
_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
Cd1 Cd 0.55210(2) 0.36955(2) 0.0000 0.02830(14) Uani 1 2 d S T P . .
Zn1 Zn 0.4823(2) -0.0038(4) 0.5000 0.0611(15) Uani 0.5 2 d S T P . .
O1 O 0.45742(17) 0.38890(19) 0.0873(2) 0.0368(6) Uani 1 1 d . . . . .
O2 O 0.34316(19) 0.3596(2) 0.0981(2) 0.0465(8) Uani 1 1 d . . . . .
O3 O 0.3710(13) -0.0294(12) 0.5000 0.105(6) Uani 0.5 2 d S T P . .
C1 C 0.4519(5) 0.2229(3) 0.4594(3) 0.080(3) Uani 1 1 d . . . . .
H1 H 0.4432 0.2632 0.4250 0.096 Uiso 1 1 calc R U . . .
C2 C 0.4681(5) 0.1488(3) 0.4331(3) 0.0642(19) Uani 1 1 d . . . . .
C3 C 0.4717(4) 0.1272(3) 0.3515(3) 0.0581(15) Uani 1 1 d . . . . .
C4 C 0.4872(4) 0.0579(3) 0.3255(3) 0.0561(15) Uani 1 1 d . . . . .
C5 C 0.4922(5) 0.0360(3) 0.2409(3) 0.0632(17) Uani 1 1 d . . . . .
H5 H 0.4858 0.0660 0.1945 0.076 Uiso 1 1 calc R U . . .
C6 C 0.4566(4) 0.1835(3) 0.2893(3) 0.0534(14) Uani 1 1 d . . . . .
C7 C 0.3863(5) 0.1968(4) 0.2658(5) 0.080(2) Uani 1 1 d . . . . .
H7 H 0.3484 0.1679 0.2869 0.096 Uiso 1 1 calc R U . . .
C8 C 0.3705(4) 0.2525(4) 0.2110(4) 0.0687(18) Uani 1 1 d . . . . .
H8 H 0.3220 0.2624 0.1962 0.082 Uiso 1 1 calc R U . . .
C9 C 0.4262(3) 0.2929(2) 0.1785(3) 0.0404(10) Uani 1 1 d . . . . .
C10 C 0.4951(4) 0.2799(4) 0.2014(3) 0.0576(14) Uani 1 1 d . . . . .
H10 H 0.5332 0.3082 0.1796 0.069 Uiso 1 1 calc R U . . .
C11 C 0.5106(4) 0.2247(4) 0.2572(4) 0.0632(16) Uani 1 1 d . . . . .
H11 H 0.5591 0.2160 0.2729 0.076 Uiso 1 1 calc R U . . .
C12 C 0.4079(3) 0.3504(2) 0.1182(3) 0.0382(9) Uani 1 1 d . . . . .
C13 C 0.4723(4) 0.2141(4) 0.0000 0.0381(13) Uani 1 2 d S T P . .
H13 H 0.4292 0.2418 0.0000 0.046 Uiso 1 2 calc R U P . .
C14 C 0.4666(5) 0.1392(4) 0.0000 0.0467(16) Uani 1 2 d S T P . .
H14 H 0.4207 0.1164 0.0000 0.056 Uiso 1 2 calc R U P . .
C15 C 0.5287(5) 0.0990(4) 0.0000 0.0528(18) Uani 1 2 d S T P . .
C16 C 0.5912(6) 0.1338(5) 0.0000 0.080(3) Uani 1 2 d S T P . .
H16 H 0.6346 0.1065 0.0000 0.096 Uiso 1 2 calc R U P . .
C17 C 0.5956(5) 0.2094(5) 0.0000 0.077(3) Uani 1 2 d S T P . .
H17 H 0.6414 0.2323 0.0000 0.092 Uiso 1 2 calc R U P . .
C18 C 0.5299(5) 0.0197(4) 0.0000 0.058(2) Uani 1 2 d S T P . .
H18 H 0.5752 -0.0043 0.0000 0.069 Uiso 1 2 calc R U P . .
N1 N 0.4768(5) 0.1061(4) 0.5000 0.061(2) Uani 1 2 d S T P . .
N2 N 0.5000 0.0000 0.3747(3) 0.0579(19) Uani 1 2 d S T P . .
N3 N 0.5353(3) 0.2492(3) 0.0000 0.0422(13) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.294(3) . ?
Cd1 O1 2.429(3) 8_655 ?
Cd1 O1 2.429(3) 3_655 ?
Cd1 O1 2.294(3) 6 ?
Cd1 O2 2.348(3) 3_655 ?
Cd1 O2 2.348(3) 8_655 ?
Cd1 C12 2.746(4) 8_655 ?
Cd1 C12 2.746(4) 3_655 ?
Cd1 N3 2.252(6) . ?
Zn1 Zn1 0.670(8) 5_656 ?
Zn1 O3 2.12(3) . ?
Zn1 N1 2.042(10) 5_656 ?
Zn1 N1 2.040(9) . ?
Zn1 N2 2.083(5) . ?
Zn1 N2 2.083(5) 5_656 ?
O1 Cd1 2.429(3) 7_565 ?
O1 C12 1.268(6) . ?
O2 Cd1 2.348(3) 7_565 ?
O2 C12 1.257(6) . ?
C1 C1 1.332(11) 6_556 ?
C1 H1 0.9500 . ?
C1 C2 1.472(7) . ?
C2 C3 1.398(7) . ?
C2 N1 1.363(6) . ?
C3 C4 1.385(8) . ?
C3 C6 1.486(7) . ?
C4 C5 1.448(6) . ?
C4 N2 1.364(6) . ?
C5 C5 1.367(12) 2_655 ?
C5 H5 0.9500 . ?
C6 C7 1.380(11) . ?
C6 C11 1.365(9) . ?
C7 H7 0.9500 . ?
C7 C8 1.401(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(8) . ?
C9 C10 1.354(9) . ?
C9 C12 1.493(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.402(8) . ?
C11 H11 0.9500 . ?
C12 Cd1 2.746(4) 7_565 ?
C13 H13 0.9500 . ?
C13 C14 1.394(10) . ?
C13 N3 1.338(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(12) . ?
C15 C16 1.327(14) . ?
C15 C18 1.470(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.404(12) . ?
C17 H17 0.9500 . ?
C17 N3 1.340(10) . ?
C18 C18 1.326(19) 5_655 ?
C18 H18 0.9500 . ?
N1 Zn1 2.042(10) 5_656 ?
N1 C2 1.363(6) 6_556 ?
N2 Zn1 2.083(5) 5_656 ?
N2 C4 1.364(6) 2_655 ?

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 77.29(17) . 6 ?
O1 Cd1 O1 72.26(15) 3_655 8_655 ?
O1 Cd1 O1 127.44(15) . 8_655 ?
O1 Cd1 O1 82.62(18) . 3_655 ?
O1 Cd1 O1 127.44(15) 6 3_655 ?
O1 Cd1 O1 82.62(18) 6 8_655 ?
O1 Cd1 O2 173.96(13) 6 3_655 ?
O1 Cd1 O2 97.92(13) . 3_655 ?
O1 Cd1 O2 173.96(13) . 8_655 ?
O1 Cd1 O2 97.92(13) 6 8_655 ?
O1 Cd1 C12 154.77(13) . 8_655 ?
O1 Cd1 C12 27.52(13) 3_655 3_655 ?
O1 Cd1 C12 86.92(12) 8_655 3_655 ?
O1 Cd1 C12 27.52(13) 8_655 8_655 ?
O1 Cd1 C12 86.92(12) 3_655 8_655 ?
O1 Cd1 C12 91.27(13) . 3_655 ?
O1 Cd1 C12 154.77(13) 6 3_655 ?
O1 Cd1 C12 91.27(13) 6 8_655 ?
O2 Cd1 O1 103.31(13) 3_655 8_655 ?
O2 Cd1 O1 103.31(13) 8_655 3_655 ?
O2 Cd1 O1 54.65(12) 8_655 8_655 ?
O2 Cd1 O1 54.65(12) 3_655 3_655 ?
O2 Cd1 O2 86.6(2) 3_655 8_655 ?
O2 Cd1 C12 27.16(13) 8_655 8_655 ?
O2 Cd1 C12 94.57(14) 3_655 8_655 ?
O2 Cd1 C12 27.16(13) 3_655 3_655 ?
O2 Cd1 C12 94.57(14) 8_655 3_655 ?
C12 Cd1 C12 89.91(18) 3_655 8_655 ?
N3 Cd1 O1 136.57(11) . 3_655 ?
N3 Cd1 O1 92.83(15) . . ?
N3 Cd1 O1 136.57(11) . 8_655 ?
N3 Cd1 O1 92.83(15) . 6 ?
N3 Cd1 O2 83.67(14) . 3_655 ?
N3 Cd1 O2 83.67(14) . 8_655 ?
N3 Cd1 C12 110.34(14) . 3_655 ?
N3 Cd1 C12 110.34(14) . 8_655 ?
Zn1 Zn1 O3 179.2(15) 5_656 . ?
Zn1 Zn1 N1 80.8(12) 5_656 . ?
Zn1 Zn1 N1 80.3(12) 5_656 5_656 ?
Zn1 Zn1 N2 80.74(11) 5_656 5_656 ?
Zn1 Zn1 N2 80.74(11) 5_656 . ?
N1 Zn1 O3 100.0(7) . . ?
N1 Zn1 O3 98.9(7) 5_656 . ?
N1 Zn1 N1 161.1(2) . 5_656 ?
N1 Zn1 N2 88.5(2) 5_656 . ?
N1 Zn1 N2 88.52(18) . . ?
N1 Zn1 N2 88.52(18) . 5_656 ?
N1 Zn1 N2 88.5(2) 5_656 5_656 ?
N2 Zn1 O3 99.26(11) . . ?
N2 Zn1 O3 99.26(11) 5_656 . ?
N2 Zn1 N2 161.5(2) . 5_656 ?
Cd1 O1 Cd1 102.44(13) . 7_565 ?
C12 O1 Cd1 90.3(3) . 7_565 ?
C12 O1 Cd1 135.7(3) . . ?
C12 O2 Cd1 94.3(3) . 7_565 ?
C1 C1 H1 126.5 6_556 . ?
C1 C1 C2 107.1(3) 6_556 . ?
C2 C1 H1 126.5 . . ?
C3 C2 C1 123.9(5) . . ?
N1 C2 C1 109.2(4) . . ?
N1 C2 C3 126.9(5) . . ?
C2 C3 C6 116.7(5) . . ?
C4 C3 C2 124.8(5) . . ?
C4 C3 C6 118.6(4) . . ?
C3 C4 C5 124.6(5) . . ?
N2 C4 C3 125.7(4) . . ?
N2 C4 C5 109.7(5) . . ?
C4 C5 H5 126.7 . . ?
C5 C5 C4 106.7(3) 2_655 . ?
C5 C5 H5 126.7 2_655 . ?
C7 C6 C3 119.7(6) . . ?
C11 C6 C3 121.3(6) . . ?
C11 C6 C7 119.0(5) . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(6) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.4(7) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 C12 118.3(5) . . ?
C10 C9 C8 120.1(5) . . ?
C10 C9 C12 121.7(4) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(6) . . ?
C11 C10 H10 119.9 . . ?
C6 C11 C10 120.7(7) . . ?
C6 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
O1 C12 Cd1 62.2(2) . 7_565 ?
O1 C12 C9 120.2(4) . . ?
O2 C12 Cd1 58.5(2) . 7_565 ?
O2 C12 O1 120.6(4) . . ?
O2 C12 C9 119.1(4) . . ?
C9 C12 Cd1 175.5(3) . 7_565 ?
C14 C13 H13 118.3 . . ?
N3 C13 H13 118.3 . . ?
N3 C13 C14 123.5(7) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.5(7) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C18 123.8(8) . . ?
C16 C15 C14 118.0(7) . . ?
C16 C15 C18 118.2(8) . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.4(9) . . ?
C17 C16 H16 118.8 . . ?
C16 C17 H17 119.9 . . ?
N3 C17 C16 120.1(9) . . ?
N3 C17 H17 119.9 . . ?
C15 C18 H18 118.7 . . ?
C18 C18 C15 122.5(11) 5_655 . ?
C18 C18 H18 118.7 5_655 . ?
Zn1 N1 Zn1 18.9(2) . 5_656 ?
C2 N1 Zn1 125.8(3) 6_556 . ?
C2 N1 Zn1 125.6(3) 6_556 5_656 ?
C2 N1 Zn1 125.8(3) . . ?
C2 N1 Zn1 125.6(3) . 5_656 ?
C2 N1 C2 107.4(6) . 6_556 ?
Zn1 N2 Zn1 18.5(2) 5_656 . ?
C4 N2 Zn1 125.9(3) . 5_656 ?
C4 N2 Zn1 125.8(3) 2_655 . ?
C4 N2 Zn1 125.7(3) 2_655 5_656 ?
C4 N2 Zn1 125.7(3) . . ?
C4 N2 C4 107.3(5) . 2_655 ?
C13 N3 Cd1 127.0(5) . . ?
C13 N3 C17 117.4(7) . . ?
C17 N3 Cd1 115.5(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C12 Cd1 -108.2(4) . . . 7_565 ?
Cd1 O1 C12 O2 -111.9(5) . . . . ?
Cd1 O1 C12 O2 -3.7(5) 7_565 . . . ?
Cd1 O1 C12 C9 67.5(6) . . . . ?
Cd1 O1 C12 C9 175.7(4) 7_565 . . . ?
Cd1 O2 C12 O1 3.8(5) 7_565 . . . ?
Cd1 O2 C12 C9 -175.6(4) 7_565 . . . ?
C1 C1 C2 C3 179.0(7) 6_556 . . . ?
C1 C1 C2 N1 0.5(8) 6_556 . . . ?
C1 C2 C3 C4 179.6(8) . . . . ?
C1 C2 C3 C6 -1.3(13) . . . . ?
C1 C2 N1 Zn1 168.6(7) . . . . ?
C1 C2 N1 Zn1 -168.1(7) . . . 5_656 ?
C1 C2 N1 C2 -0.8(13) . . . 6_556 ?
C2 C3 C4 C5 -178.8(8) . . . . ?
C2 C3 C4 N2 1.2(13) . . . . ?
C2 C3 C6 C7 -86.3(9) . . . . ?
C2 C3 C6 C11 90.8(9) . . . . ?
C3 C2 N1 Zn1 -9.9(15) . . . . ?
C3 C2 N1 Zn1 13.4(15) . . . 5_656 ?
C3 C2 N1 C2 -179.3(5) . . . 6_556 ?
C3 C4 C5 C5 -179.7(9) . . . 2_655 ?
C3 C4 N2 Zn1 -11.6(9) . . . 5_656 ?
C3 C4 N2 Zn1 11.3(9) . . . . ?
C3 C4 N2 C4 179.9(9) . . . 2_655 ?
C3 C6 C7 C8 176.1(7) . . . . ?
C3 C6 C11 C10 -177.0(6) . . . . ?
C4 C3 C6 C7 92.9(9) . . . . ?
C4 C3 C6 C11 -90.0(8) . . . . ?
C5 C4 N2 Zn1 -168.7(4) . . . . ?
C5 C4 N2 Zn1 168.4(5) . . . 5_656 ?
C5 C4 N2 C4 -0.1(4) . . . 2_655 ?
C6 C3 C4 C5 2.1(12) . . . . ?
C6 C3 C4 N2 -177.9(6) . . . . ?
C6 C7 C8 C9 2.0(13) . . . . ?
C7 C6 C11 C10 0.1(10) . . . . ?
C7 C8 C9 C10 -1.9(11) . . . . ?
C7 C8 C9 C12 178.1(7) . . . . ?
C8 C9 C10 C11 0.9(10) . . . . ?
C8 C9 C12 O1 179.7(5) . . . . ?
C8 C9 C12 O2 -0.9(8) . . . . ?
C9 C10 C11 C6 -0.1(11) . . . . ?
C10 C9 C12 O1 -0.4(7) . . . . ?
C10 C9 C12 O2 179.0(5) . . . . ?
C11 C6 C7 C8 -1.1(12) . . . . ?
C12 C9 C10 C11 -179.0(6) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C18 180.0 . . . . ?
C14 C13 N3 Cd1 180.0 . . . . ?
C14 C13 N3 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C18 C18 0.0 . . . 5_655 ?
C15 C16 C17 N3 0.0 . . . . ?
C16 C15 C18 C18 180.0 . . . 5_655 ?
C16 C17 N3 Cd1 180.0 . . . . ?
C16 C17 N3 C13 0.0 . . . . ?
C18 C15 C16 C17 180.0 . . . . ?
N1 C2 C3 C4 -2.1(15) . . . . ?
N1 C2 C3 C6 177.0(9) . . . . ?
N2 C4 C5 C5 0.3(11) . . . 2_655 ?
N3 C13 C14 C15 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.4053(17)
2 0.5947(17)

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.041 -0.754 -0.324 3604.5 1055.0 ?

_smtbx_masks_special_details     ?

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

data_hmt-1-39-12
_database_code_depnum_ccdc_archive 'CCDC 2069993'
loop_
_audit_author_name
_audit_author_address
'Carol Hua'
;Deakin University
Australia
;
_audit_update_record             
;
2022-03-10 deposited with the CCDC.	2022-03-18 downloaded from the CCDC.
;
_audit_creation_date             2022-03-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H32 Cd3 N8 O9'
_chemical_formula_sum            'C58 H32 Cd3 N8 O9'
_chemical_formula_weight         1322.11
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           83
_space_group_name_H-M_alt        'P 4/m'
_space_group_name_Hall           '-P 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'

_cell_length_a                   18.20082(11)
_cell_length_b                   18.20082(11)
_cell_length_c                   16.58899(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5495.43(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33136
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.6400
_cell_measurement_theta_min      2.6570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.36a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.799
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            71352
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         78.079
_diffrn_reflns_theta_min         2.663
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.00000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5532
_reflns_number_total             6053
_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       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.36a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.514
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         6053
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0813
_refine_ls_restrained_S_all      1.133
_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)+(0.1706P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2140
_refine_ls_wR_factor_ref         0.2185
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.2940(19)
 0.7060(19)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Restrained distances
 C15-N4
 1.484 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(O3) = Uanis(O2)
5. Others
 Fixed Sof: Cd2(0.25) O3(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C5(H5), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17)
;
_atom_sites_solution_hydrogens   geom
_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 0.54643(3) 0.36579(3) 0.0000 0.06160(18) Uani 1 2 d S T P . .
Cd2 Cd 0.45057(12) -0.01523(8) 0.5000 0.1026(5) Uani 0.5 2 d S T P . .
O1 O 0.4503(2) 0.3897(3) 0.0858(2) 0.0722(9) Uani 1 1 d . . . . .
O2 O 0.3328(3) 0.3642(3) 0.0971(3) 0.0852(11) Uani 1 1 d . . . . .
O3 O 0.3392(8) -0.0629(8) 0.5000 0.0852(11) Uani 0.5 2 d S T P . .
C1 C 0.4340(6) 0.2258(4) 0.4594(4) 0.110(3) Uani 1 1 d . . . . .
H1 H 0.4237 0.2664 0.4253 0.132 Uiso 1 1 calc R U . . .
C2 C 0.4528(6) 0.1507(4) 0.4336(4) 0.107(3) Uani 1 1 d . . . . .
C3 C 0.4590(6) 0.1275(4) 0.3524(4) 0.106(3) Uani 1 1 d . . . . .
C4 C 0.4827(6) 0.0582(4) 0.3268(3) 0.104(3) Uani 1 1 d . . . . .
C5 C 0.4886(6) 0.0370(4) 0.2423(3) 0.100(2) Uani 1 1 d . . . . .
H5 H 0.4789 0.0669 0.1966 0.120 Uiso 1 1 calc R U . . .
C6 C 0.4460(5) 0.1854(4) 0.2907(3) 0.092(2) Uani 1 1 d . . . . .
C7 C 0.3744(7) 0.2006(6) 0.2692(6) 0.118(3) Uani 1 1 d . . . . .
H7 H 0.3351 0.1734 0.2923 0.142 Uiso 1 1 calc R U . . .
C8 C 0.3597(6) 0.2563(5) 0.2134(6) 0.110(3) Uani 1 1 d . . . . .
H8 H 0.3102 0.2676 0.2000 0.132 Uiso 1 1 calc R U . . .
C9 C 0.4154(4) 0.2949(3) 0.1777(3) 0.0713(13) Uani 1 1 d . . . . .
C10 C 0.4855(5) 0.2781(5) 0.1996(4) 0.104(2) Uani 1 1 d . . . . .
H10 H 0.5252 0.3051 0.1770 0.125 Uiso 1 1 calc R U . . .
C11 C 0.5003(7) 0.2216(5) 0.2546(4) 0.105(2) Uani 1 1 d . . . . .
H11 H 0.5498 0.2090 0.2663 0.126 Uiso 1 1 calc R U . . .
C12 C 0.3986(4) 0.3531(3) 0.1173(3) 0.0709(12) Uani 1 1 d . . . . .
C13 C 0.4506(8) 0.2171(5) 0.0000 0.090(3) Uani 1 2 d S T P . .
H13 H 0.4102 0.2502 0.0000 0.108 Uiso 1 2 calc R U P . .
C14 C 0.4361(11) 0.1407(7) 0.0000 0.117(5) Uani 1 2 d S T P . .
H14 H 0.3873 0.1223 0.0000 0.140 Uiso 1 2 calc R U P . .
C15 C 0.4971(12) 0.0933(6) 0.0000 0.111(4) Uani 1 2 d DS T P . .
C16 C 0.5627(10) 0.1212(6) 0.0000 0.125(5) Uani 1 2 d S T P . .
H16 H 0.6046 0.0901 0.0000 0.150 Uiso 1 2 calc R U P . .
C17 C 0.5716(10) 0.2007(6) 0.0000 0.121(4) Uani 1 2 d S T P . .
H17 H 0.6200 0.2202 0.0000 0.145 Uiso 1 2 calc R U P . .
N1 N 0.4650(8) 0.1099(5) 0.5000 0.119(4) Uani 1 2 d S T P . .
N2 N 0.5000 0.0000 0.3736(4) 0.130(5) Uani 1 2 d S T P . .
N3 N 0.5189(5) 0.2447(4) 0.0000 0.083(2) Uani 1 2 d S T P . .
N4 N 0.4746(8) 0.0151(7) 0.0000 0.133(4) Uani 1 2 d DS T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.298(4) . ?
Cd1 O1 2.298(4) 6 ?
Cd1 O1 2.397(4) 3_655 ?
Cd1 O1 2.397(4) 8_655 ?
Cd1 O2 2.367(4) 8_655 ?
Cd1 O2 2.367(4) 3_655 ?
Cd1 C12 2.735(6) 8_655 ?
Cd1 C12 2.735(6) 3_655 ?
Cd1 N3 2.261(7) . ?
Cd2 Cd2 1.883(4) 5_656 ?
Cd2 O3 2.206(14) . ?
Cd2 N1 2.292(10) . ?
Cd2 N1 2.309(11) 5_656 ?
Cd2 N2 2.299(6) 5_656 ?
Cd2 N2 2.299(6) . ?
O1 Cd1 2.397(4) 7_565 ?
O1 C12 1.265(7) . ?
O2 Cd1 2.367(4) 7_565 ?
O2 C12 1.259(8) . ?
C1 C1 1.346(14) 6_556 ?
C1 H1 0.9500 . ?
C1 C2 1.472(11) . ?
C2 C3 1.417(9) . ?
C2 N1 1.347(8) . ?
C3 C4 1.399(11) . ?
C3 C6 1.488(8) . ?
C4 C5 1.458(7) . ?
C4 N2 1.351(7) . ?
C5 C5 1.410(15) 2_655 ?
C5 H5 0.9500 . ?
C6 C7 1.379(14) . ?
C6 C11 1.331(13) . ?
C7 H7 0.9500 . ?
C7 C8 1.399(12) . ?
C8 H8 0.9500 . ?
C8 C9 1.368(10) . ?
C9 C10 1.362(11) . ?
C9 C12 1.491(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.400(11) . ?
C11 H11 0.9500 . ?
C12 Cd1 2.735(6) 7_565 ?
C13 H13 0.9500 . ?
C13 C14 1.414(14) . ?
C13 N3 1.341(15) . ?
C14 H14 0.9500 . ?
C14 C15 1.41(3) . ?
C15 C16 1.30(3) . ?
C15 N4 1.482(14) . ?
C16 H16 0.9500 . ?
C16 C17 1.456(16) . ?
C17 H17 0.9500 . ?
C17 N3 1.249(18) . ?
N1 Cd2 2.309(11) 5_656 ?
N1 C2 1.347(8) 6_556 ?
N2 Cd2 2.299(6) 5_656 ?
N2 C4 1.351(7) 2_655 ?
N4 N4 1.08(3) 5_655 ?

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 76.6(2) . 6 ?
O1 Cd1 O1 83.1(2) 6 8_655 ?
O1 Cd1 O1 83.1(2) . 3_655 ?
O1 Cd1 O1 72.90(19) 3_655 8_655 ?
O1 Cd1 O1 128.03(19) . 8_655 ?
O1 Cd1 O1 128.03(19) 6 3_655 ?
O1 Cd1 O2 173.36(17) 6 3_655 ?
O1 Cd1 O2 98.60(16) 6 8_655 ?
O1 Cd1 O2 98.60(16) . 3_655 ?
O1 Cd1 O2 173.36(17) . 8_655 ?
O1 Cd1 C12 87.62(16) 3_655 8_655 ?
O1 Cd1 C12 155.29(17) . 8_655 ?
O1 Cd1 C12 155.29(17) 6 3_655 ?
O1 Cd1 C12 87.62(16) 8_655 3_655 ?
O1 Cd1 C12 27.55(17) 3_655 3_655 ?
O1 Cd1 C12 91.54(16) 6 8_655 ?
O1 Cd1 C12 27.55(17) 8_655 8_655 ?
O1 Cd1 C12 91.54(16) . 3_655 ?
O2 Cd1 O1 54.90(15) 3_655 3_655 ?
O2 Cd1 O1 103.53(17) 8_655 3_655 ?
O2 Cd1 O1 54.90(15) 8_655 8_655 ?
O2 Cd1 O1 103.53(17) 3_655 8_655 ?
O2 Cd1 O2 85.8(2) 3_655 8_655 ?
O2 Cd1 C12 27.36(17) 8_655 8_655 ?
O2 Cd1 C12 94.61(17) 3_655 8_655 ?
O2 Cd1 C12 27.36(17) 3_655 3_655 ?
O2 Cd1 C12 94.61(17) 8_655 3_655 ?
C12 Cd1 C12 90.7(2) 3_655 8_655 ?
N3 Cd1 O1 90.9(2) . . ?
N3 Cd1 O1 137.16(15) . 3_655 ?
N3 Cd1 O1 90.9(2) . 6 ?
N3 Cd1 O1 137.16(15) . 8_655 ?
N3 Cd1 O2 84.6(2) . 3_655 ?
N3 Cd1 O2 84.6(2) . 8_655 ?
N3 Cd1 C12 111.2(2) . 3_655 ?
N3 Cd1 C12 111.2(2) . 8_655 ?
Cd2 Cd2 O3 173.9(4) 5_656 . ?
Cd2 Cd2 N1 66.3(4) 5_656 . ?
Cd2 Cd2 N1 65.4(4) 5_656 5_656 ?
Cd2 Cd2 N2 65.82(8) 5_656 . ?
Cd2 Cd2 N2 65.82(8) 5_656 5_656 ?
O3 Cd2 N1 108.6(5) . 5_656 ?
O3 Cd2 N1 119.8(5) . . ?
O3 Cd2 N2 114.03(8) . 5_656 ?
O3 Cd2 N2 114.03(8) . . ?
N1 Cd2 N1 131.7(2) . 5_656 ?
N1 Cd2 N2 80.52(14) . 5_656 ?
N1 Cd2 N2 80.52(14) . . ?
N2 Cd2 N1 80.18(14) . 5_656 ?
N2 Cd2 N1 80.18(14) 5_656 5_656 ?
N2 Cd2 N2 131.65(16) . 5_656 ?
Cd1 O1 Cd1 102.27(15) . 7_565 ?
C12 O1 Cd1 91.3(4) . 7_565 ?
C12 O1 Cd1 136.3(4) . . ?
C12 O2 Cd1 92.8(4) . 7_565 ?
C1 C1 H1 126.5 6_556 . ?
C1 C1 C2 106.9(4) 6_556 . ?
C2 C1 H1 126.5 . . ?
C3 C2 C1 124.9(6) . . ?
N1 C2 C1 108.2(6) . . ?
N1 C2 C3 126.8(7) . . ?
C2 C3 C6 115.5(6) . . ?
C4 C3 C2 125.6(6) . . ?
C4 C3 C6 118.6(5) . . ?
C3 C4 C5 123.6(6) . . ?
N2 C4 C3 127.2(5) . . ?
N2 C4 C5 109.1(6) . . ?
C4 C5 H5 127.0 . . ?
C5 C5 C4 105.9(4) 2_655 . ?
C5 C5 H5 127.0 2_655 . ?
C7 C6 C3 118.1(8) . . ?
C11 C6 C3 122.8(9) . . ?
C11 C6 C7 119.1(7) . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(8) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(9) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 C12 120.2(7) . . ?
C10 C9 C8 117.7(6) . . ?
C10 C9 C12 122.1(6) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(8) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C10 120.9(9) . . ?
C6 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
O1 C12 Cd1 61.2(3) . 7_565 ?
O1 C12 C9 119.9(6) . . ?
O2 C12 Cd1 59.8(3) . 7_565 ?
O2 C12 O1 120.9(5) . . ?
O2 C12 C9 119.2(5) . . ?
C9 C12 Cd1 176.6(4) . 7_565 ?
C14 C13 H13 118.6 . . ?
N3 C13 H13 118.6 . . ?
N3 C13 C14 122.7(13) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 C13 117.1(15) . . ?
C15 C14 H14 121.4 . . ?
C14 C15 N4 111.8(15) . . ?
C16 C15 C14 119.1(10) . . ?
C16 C15 N4 129.1(16) . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.4(14) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 118.3 . . ?
N3 C17 C16 123.5(16) . . ?
N3 C17 H17 118.3 . . ?
Cd2 N1 Cd2 48.3(2) . 5_656 ?
C2 N1 Cd2 121.4(6) . 5_656 ?
C2 N1 Cd2 122.0(5) . . ?
C2 N1 Cd2 122.0(5) 6_556 . ?
C2 N1 Cd2 121.4(6) 6_556 5_656 ?
C2 N1 C2 109.6(9) 6_556 . ?
Cd2 N2 Cd2 48.36(16) . 5_656 ?
C4 N2 Cd2 121.4(3) . 5_656 ?
C4 N2 Cd2 121.8(4) 2_655 5_656 ?
C4 N2 Cd2 121.8(4) . . ?
C4 N2 Cd2 121.4(3) 2_655 . ?
C4 N2 C4 109.9(7) . 2_655 ?
C13 N3 Cd1 124.8(7) . . ?
C17 N3 Cd1 117.0(9) . . ?
C17 N3 C13 118.2(10) . . ?
N4 N4 C15 105(2) 5_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O1 C12 Cd1 -109.3(5) . . . 7_565 ?
Cd1 O1 C12 O2 -111.7(6) . . . . ?
Cd1 O1 C12 O2 -2.3(6) 7_565 . . . ?
Cd1 O1 C12 C9 67.0(7) . . . . ?
Cd1 O1 C12 C9 176.3(4) 7_565 . . . ?
Cd1 O2 C12 O1 2.4(6) 7_565 . . . ?
Cd1 O2 C12 C9 -176.3(4) 7_565 . . . ?
C1 C1 C2 C3 -179.7(10) 6_556 . . . ?
C1 C1 C2 N1 -1.5(11) 6_556 . . . ?
C1 C2 C3 C4 174.5(10) . . . . ?
C1 C2 C3 C6 0.8(17) . . . . ?
C1 C2 N1 Cd2 -147.6(8) . . . 5_656 ?
C1 C2 N1 Cd2 154.9(8) . . . . ?
C1 C2 N1 C2 2.5(18) . . . 6_556 ?
C2 C3 C4 C5 -179.7(11) . . . . ?
C2 C3 C4 N2 3.8(19) . . . . ?
C2 C3 C6 C7 -83.3(11) . . . . ?
C2 C3 C6 C11 98.0(11) . . . . ?
C3 C2 N1 Cd2 -27.0(19) . . . . ?
C3 C2 N1 Cd2 30.5(18) . . . 5_656 ?
C3 C2 N1 C2 -179.4(7) . . . 6_556 ?
C3 C4 C5 C5 -177.9(12) . . . 2_655 ?
C3 C4 N2 Cd2 -31.4(13) . . . 5_656 ?
C3 C4 N2 Cd2 26.1(13) . . . . ?
C3 C4 N2 C4 177.2(14) . . . 2_655 ?
C3 C6 C7 C8 177.9(9) . . . . ?
C3 C6 C11 C10 -177.0(8) . . . . ?
C4 C3 C6 C7 102.6(11) . . . . ?
C4 C3 C6 C11 -76.1(12) . . . . ?
C5 C4 N2 Cd2 151.7(6) . . . 5_656 ?
C5 C4 N2 Cd2 -150.9(6) . . . . ?
C5 C4 N2 C4 0.3(6) . . . 2_655 ?
C6 C3 C4 C5 -6.2(16) . . . . ?
C6 C3 C4 N2 177.3(9) . . . . ?
C6 C7 C8 C9 1.8(16) . . . . ?
C7 C6 C11 C10 4.3(13) . . . . ?
C7 C8 C9 C10 -1.1(14) . . . . ?
C7 C8 C9 C12 178.9(8) . . . . ?
C8 C9 C10 C11 2.0(13) . . . . ?
C8 C9 C12 O1 178.5(7) . . . . ?
C8 C9 C12 O2 -2.8(10) . . . . ?
C9 C10 C11 C6 -3.7(14) . . . . ?
C10 C9 C12 O1 -1.6(9) . . . . ?
C10 C9 C12 O2 177.1(7) . . . . ?
C11 C6 C7 C8 -3.4(15) . . . . ?
C12 C9 C10 C11 -178.0(7) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 N4 180.0 . . . . ?
C14 C13 N3 Cd1 180.0 . . . . ?
C14 C13 N3 C17 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 N4 N4 180.0 . . . 5_655 ?
C15 C16 C17 N3 0.0 . . . . ?
C16 C15 N4 N4 0.0 . . . 5_655 ?
C16 C17 N3 Cd1 180.0 . . . . ?
C16 C17 N3 C13 0.0 . . . . ?
N1 C2 C3 C4 -3(2) . . . . ?
N1 C2 C3 C6 -177.0(12) . . . . ?
N2 C4 C5 C5 -0.9(15) . . . 2_655 ?
N3 C13 C14 C15 0.0 . . . . ?
N4 C15 C16 C17 180.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.2940(19)
2 0.7060(19)

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.044 -0.221 -0.620 3449.7 626.3 ?

_smtbx_masks_special_details     ?

