# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_X-dmp-1-Cd-Alpha
_database_code_depnum_ccdc_archive 'CCDC 2179843'
loop_
_audit_author_name
_audit_author_address
'Varvara Nikolayenko'
;University of Limerick
Ireland
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            X-dmp-1-Cd-Alpha
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 Cd N4 O4, 2(C3 H7 N O)'
_chemical_formula_sum            'C38 H36 Cd N6 O6'
_chemical_formula_weight         785.13

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'
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'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.61020(10)
_cell_length_b                   14.7331(2)
_cell_length_c                   24.9751(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.5610(10)
_cell_angle_gamma                90
_cell_volume                     3496.77(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9780
_cell_measurement_theta_min      3.493
_cell_measurement_theta_max      72.383

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   0.6467
_exptl_transmission_factor_max   0.7536
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.237
_exptl_absorpt_coefficient_mu    5.468
_shelx_estimated_absorpt_T_min   0.317
_shelx_estimated_absorpt_T_max   0.357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS,2016
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78063
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.493
_diffrn_reflns_theta_max         72.443
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6914
_reflns_number_gt                6711
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0335P)²+3.2950P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6914
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0252
_refine_ls_wR_factor_ref         0.0645
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.89355(2) 0.20700(2) 0.62924(2) 0.00871(5) Uani 1 1 d . . . . .
O4 O 1.03010(15) 0.35055(9) 0.62142(5) 0.0183(3) Uani 1 1 d . . . . .
O1 O 0.65455(14) 0.14839(10) 0.61236(5) 0.0178(3) Uani 1 1 d . . . . .
O2 O 0.82551(14) 0.08195(10) 0.57672(6) 0.0225(3) Uani 1 1 d . . . . .
O1A O 0.36385(17) 0.40349(10) 0.41509(6) 0.0263(3) Uani 1 1 d . . . A 1
O3 O 0.84639(14) 0.30877(9) 0.56250(6) 0.0177(3) Uani 1 1 d . . . . .
N4 N 1.39218(16) 0.63948(10) 0.86622(6) 0.0124(3) Uani 1 1 d . . . . .
N1 N 0.88211(16) 0.23212(11) 0.71622(6) 0.0134(3) Uani 1 1 d . . . . .
N3 N 1.23563(16) 0.53246(10) 0.87231(6) 0.0121(3) Uani 1 1 d . . . . .
N1A N 0.39032(17) 0.36825(11) 0.50486(7) 0.0177(3) Uani 1 1 d . . . A 1
N2 N 0.95626(16) 0.27418(11) 0.80021(6) 0.0125(3) Uani 1 1 d . . . . .
O1B O 0.80670(19) 0.47439(11) 0.75918(8) 0.0374(4) Uani 1 1 d . . . B 2
C14 C 0.59317(18) 0.03853(12) 0.54227(7) 0.0102(3) Uani 1 1 d . . . . .
C13 C 0.69768(18) 0.09176(12) 0.58080(7) 0.0120(3) Uani 1 1 d . . . . .
C4 C 1.07675(19) 0.27147(13) 0.89343(7) 0.0137(4) Uani 1 1 d . . . . .
H4 H 1.040829 0.212342 0.897952 0.016 Uiso 1 1 calc R U . . .
C23 C 0.94820(19) 0.36196(12) 0.57826(7) 0.0129(3) Uani 1 1 d . . . . .
C24 C 0.97200(19) 0.43800(12) 0.53993(7) 0.0127(3) Uani 1 1 d . . . . .
C5 C 1.1654(2) 0.31290(13) 0.93530(7) 0.0139(4) Uani 1 1 d . . . . .
H5 H 1.189740 0.281880 0.968723 0.017 Uiso 1 1 calc R U . . .
C17 C 0.25121(18) 0.10281(12) 0.45454(7) 0.0104(3) Uani 1 1 d . . . . .
C27 C 1.1128(2) 0.53904(12) 0.61269(8) 0.0150(4) Uani 1 1 d . . . . .
C3 C 1.04117(19) 0.31776(13) 0.84469(7) 0.0122(3) Uani 1 1 d . . . . .
C15 C 0.47075(18) 0.08378(12) 0.51962(7) 0.0109(3) Uani 1 1 d . . . . .
H15 H 0.450990 0.141548 0.533620 0.013 Uiso 1 1 calc R U . . .
C25 C 0.91866(19) 0.42520(12) 0.48531(7) 0.0135(3) Uani 1 1 d . . . . .
H25 H 0.861842 0.373357 0.475408 0.016 Uiso 1 1 calc R U . . .
C26 C 1.05516(19) 0.51504(12) 0.55544(7) 0.0133(3) Uani 1 1 d . . . . .
C1 C 0.80793(19) 0.18418(13) 0.75051(8) 0.0139(3) Uani 1 1 d . . . . .
H1 H 0.736555 0.140650 0.739356 0.017 Uiso 1 1 calc R U . . .
C11 C 1.08991(19) 0.40521(12) 0.83777(7) 0.0129(3) Uani 1 1 d . . . . .
H11 H 1.062309 0.437437 0.804956 0.016 Uiso 1 1 calc R U . . .
C10 C 1.16065(19) 0.61133(13) 0.85872(7) 0.0141(4) Uani 1 1 d . . . . .
H10 H 1.061303 0.618472 0.853058 0.017 Uiso 1 1 calc R U . . .
C16 C 0.37674(18) 0.04752(12) 0.47738(7) 0.0104(3) Uani 1 1 d . . . . .
C7 C 1.17988(18) 0.44402(12) 0.88010(7) 0.0121(3) Uani 1 1 d . . . . .
C22 C 0.22691(19) 0.12611(13) 0.40012(8) 0.0150(4) Uani 1 1 d . . . . .
H22 H 0.287340 0.103826 0.376278 0.018 Uiso 1 1 calc R U . . .
C6 C 1.21890(19) 0.39922(13) 0.92891(7) 0.0134(3) Uani 1 1 d . . . . .
H6 H 1.280948 0.426994 0.957388 0.016 Uiso 1 1 calc R U . . .
C8 C 1.37438(19) 0.55289(12) 0.87647(7) 0.0131(3) Uani 1 1 d . . . . .
H8 H 1.448667 0.510513 0.885535 0.016 Uiso 1 1 calc R U . . .
C12 C 0.9700(2) 0.28511(12) 0.74735(8) 0.0140(4) Uani 1 1 d . . . . .
H12 H 1.034479 0.325614 0.734490 0.017 Uiso 1 1 calc R U . . .
C18 C 0.16068(19) 0.13550(13) 0.48882(7) 0.0145(4) Uani 1 1 d . . . . .
H18 H 0.177412 0.120526 0.526227 0.017 Uiso 1 1 calc R U . . .
C2 C 0.8532(2) 0.20913(12) 0.80247(8) 0.0139(4) Uani 1 1 d . . . . .
H2 H 0.820762 0.186554 0.834041 0.017 Uiso 1 1 calc R U . . .
C1A C 0.3159(2) 0.37937(14) 0.45573(8) 0.0200(4) Uani 1 1 d . . . A 1
H1A H 0.217717 0.367642 0.451894 0.024 Uiso 1 1 calc R U . A 1
C19 C 0.0462(2) 0.18975(13) 0.46894(8) 0.0175(4) Uani 1 1 d . . . . .
H19 H -0.015968 0.210508 0.492520 0.021 Uiso 1 1 calc R U . . .
C32 C 1.2556(2) 0.55763(14) 0.62666(8) 0.0205(4) Uani 1 1 d . . . . .
H32 H 1.316191 0.553361 0.599979 0.025 Uiso 1 1 calc R U . . .
C9 C 1.25935(19) 0.67672(13) 0.85517(7) 0.0138(4) Uani 1 1 d . . . . .
H9 H 1.239561 0.738581 0.846404 0.017 Uiso 1 1 calc R U . . .
C20 C 0.0229(2) 0.21360(12) 0.41443(9) 0.0173(4) Uani 1 1 d . . . . .
H20 H -0.054660 0.251087 0.400684 0.021 Uiso 1 1 calc R U . . .
C21 C 0.1138(2) 0.18224(14) 0.38032(8) 0.0179(4) Uani 1 1 d . . . . .
H21 H 0.098980 0.199074 0.343186 0.021 Uiso 1 1 calc R U . . .
C28 C 1.0237(2) 0.54783(14) 0.65165(8) 0.0215(4) Uani 1 1 d . . . . .
H28 H 0.925825 0.536167 0.642380 0.026 Uiso 1 1 calc R U . . .
N1B N 0.6061(2) 0.40651(15) 0.71834(9) 0.0380(5) Uani 1 1 d . . . B 2
C2A C 0.3246(2) 0.33926(15) 0.55078(9) 0.0246(4) Uani 1 1 d . . . A 1
H2A1 H 0.225300 0.325165 0.538528 0.037 Uiso 1 1 calc R U . A 1
H2A2 H 0.331532 0.388036 0.577726 0.037 Uiso 1 1 calc R U . A 1
H2A3 H 0.372632 0.285044 0.567040 0.037 Uiso 1 1 calc R U . A 1
C30 C 1.2219(3) 0.59024(17) 0.71821(9) 0.0334(5) Uani 1 1 d . . . . .
H30 H 1.259033 0.606787 0.754276 0.040 Uiso 1 1 calc R U . . .
C3A C 0.5409(2) 0.38348(17) 0.51515(9) 0.0266(5) Uani 1 1 d . . . A 1
H3A1 H 0.574521 0.399469 0.481204 0.040 Uiso 1 1 calc R U . A 1
H3A2 H 0.588206 0.328100 0.530011 0.040 Uiso 1 1 calc R U . A 1
H3A3 H 0.561682 0.433186 0.541184 0.040 Uiso 1 1 calc R U . A 1
C1B C 0.6875(3) 0.44484(16) 0.75977(10) 0.0326(5) Uani 1 1 d . . . B 2
H1B H 0.650248 0.449852 0.792808 0.039 Uiso 1 1 calc R U . B 2
C31 C 1.3104(3) 0.58241(16) 0.67933(9) 0.0291(5) Uani 1 1 d . . . . .
H31 H 1.408232 0.593953 0.688668 0.035 Uiso 1 1 calc R U . . .
C29 C 1.0785(3) 0.57373(16) 0.70411(9) 0.0297(5) Uani 1 1 d . . . . .
H29 H 1.017561 0.580206 0.730542 0.036 Uiso 1 1 calc R U . . .
C2B C 0.6510(4) 0.3989(2) 0.66564(12) 0.0553(9) Uani 1 1 d . . . B 2
H2B1 H 0.600953 0.443804 0.640992 0.083 Uiso 1 1 calc R U . B 2
H2B2 H 0.629950 0.337781 0.651157 0.083 Uiso 1 1 calc R U . B 2
H2B3 H 0.752544 0.409897 0.669136 0.083 Uiso 1 1 calc R U . B 2
C3B C 0.4689(4) 0.3687(2) 0.72447(16) 0.0658(11) Uani 1 1 d . . . B 2
H3B1 H 0.471435 0.302546 0.720596 0.099 Uiso 1 1 calc R U . B 2
H3B2 H 0.396913 0.394007 0.696558 0.099 Uiso 1 1 calc R U . B 2
H3B3 H 0.446391 0.384149 0.760365 0.099 Uiso 1 1 calc R U . B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N1 2.2223(15) . ?
Cd1 O3 2.2376(13) . ?
Cd1 N4 2.2745(15) 2_746 ?
Cd1 O2 2.2993(13) . ?
Cd1 O1 2.4312(13) . ?
Cd1 O4 2.5118(13) . ?
O4 C23 1.248(2) . ?
O1 C13 1.259(2) . ?
O2 C13 1.256(2) . ?
O1A C1A 1.228(3) . ?
O3 C23 1.269(2) . ?
N4 C8 1.317(2) . ?
N4 C9 1.379(2) . ?
N1 C12 1.316(2) . ?
N1 C1 1.386(2) . ?
N3 C8 1.356(2) . ?
N3 C10 1.383(2) . ?
N3 C7 1.433(2) . ?
N1A C1A 1.335(3) . ?
N1A C3A 1.449(3) . ?
N1A C2A 1.453(3) . ?
N2 C12 1.356(2) . ?
N2 C2 1.385(2) . ?
N2 C3 1.429(2) . ?
O1B C1B 1.228(3) . ?
C14 C15 1.397(2) . ?
C14 C16 1.405(2) 3_656 ?
C14 C13 1.504(2) . ?
C4 C5 1.388(3) . ?
C4 C3 1.393(3) . ?
C4 H4 0.9500 . ?
C23 C24 1.513(2) . ?
C24 C25 1.397(3) . ?
C24 C26 1.409(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C17 C22 1.388(3) . ?
C17 C18 1.394(3) . ?
C17 C16 1.497(2) . ?
C27 C32 1.392(3) . ?
C27 C28 1.395(3) . ?
C27 C26 1.497(3) . ?
C3 C11 1.391(3) . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C25 C26 1.397(3) 3_766 ?
C25 H25 0.9500 . ?
C1 C2 1.357(3) . ?
C1 H1 0.9500 . ?
C11 C7 1.386(3) . ?
C11 H11 0.9500 . ?
C10 C9 1.364(3) . ?
C10 H10 0.9500 . ?
C7 C6 1.388(3) . ?
C22 C21 1.396(3) . ?
C22 H22 0.9500 . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C12 H12 0.9500 . ?
C18 C19 1.390(3) . ?
C18 H18 0.9500 . ?
C2 H2 0.9500 . ?
C1A H1A 0.9500 . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C32 C31 1.391(3) . ?
C32 H32 0.9500 . ?
C9 H9 0.9500 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C28 C29 1.391(3) . ?
C28 H28 0.9500 . ?
N1B C1B 1.327(3) . ?
N1B C2B 1.449(4) . ?
N1B C3B 1.460(4) . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C30 C31 1.387(4) . ?
C30 C29 1.392(4) . ?
C30 H30 0.9500 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C1B H1B 0.9500 . ?
C31 H31 0.9500 . ?
C29 H29 0.9500 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cd1 O3 125.63(6) . . ?
N1 Cd1 N4 101.55(6) . 2_746 ?
O3 Cd1 N4 114.31(5) . 2_746 ?
N1 Cd1 O2 129.77(6) . . ?
O3 Cd1 O2 95.92(5) . . ?
N4 Cd1 O2 81.74(5) 2_746 . ?
N1 Cd1 O1 92.62(5) . . ?
O3 Cd1 O1 91.57(5) . . ?
N4 Cd1 O1 132.71(5) 2_746 . ?
O2 Cd1 O1 55.62(5) . . ?
N1 Cd1 O4 92.19(5) . . ?
O3 Cd1 O4 55.12(5) . . ?
N4 Cd1 O4 83.83(5) 2_746 . ?
O2 Cd1 O4 137.54(5) . . ?
O1 Cd1 O4 140.95(5) . . ?
C23 O4 Cd1 84.89(11) . . ?
C13 O1 Cd1 87.33(10) . . ?
C13 O2 Cd1 93.44(11) . . ?
C23 O3 Cd1 96.98(11) . . ?
C8 N4 C9 106.32(15) . . ?
C8 N4 Cd1 123.83(12) . 2_756 ?
C9 N4 Cd1 129.81(12) . 2_756 ?
C12 N1 C1 106.33(16) . . ?
C12 N1 Cd1 123.74(13) . . ?
C1 N1 Cd1 128.59(12) . . ?
C8 N3 C10 107.64(15) . . ?
C8 N3 C7 125.08(15) . . ?
C10 N3 C7 127.28(15) . . ?
C1A N1A C3A 121.88(17) . . ?
C1A N1A C2A 121.66(18) . . ?
C3A N1A C2A 116.45(17) . . ?
C12 N2 C2 107.20(15) . . ?
C12 N2 C3 125.21(16) . . ?
C2 N2 C3 127.44(16) . . ?
C15 C14 C16 119.60(16) . 3_656 ?
C15 C14 C13 116.90(16) . . ?
C16 C14 C13 122.78(16) 3_656 . ?
O2 C13 O1 122.95(16) . . ?
O2 C13 C14 117.14(16) . . ?
O1 C13 C14 119.68(16) . . ?
C5 C4 C3 119.11(17) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
O4 C23 O3 122.85(17) . . ?
O4 C23 C24 120.73(16) . . ?
O3 C23 C24 116.31(16) . . ?
C25 C24 C26 119.20(17) . . ?
C25 C24 C23 116.73(16) . . ?
C26 C24 C23 123.76(17) . . ?
C4 C5 C6 120.80(17) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C22 C17 C18 119.13(17) . . ?
C22 C17 C16 121.11(16) . . ?
C18 C17 C16 119.69(16) . . ?
C32 C27 C28 119.45(18) . . ?
C32 C27 C26 119.79(17) . . ?
C28 C27 C26 120.67(18) . . ?
C11 C3 C4 121.26(17) . . ?
C11 C3 N2 118.92(16) . . ?
C4 C3 N2 119.80(17) . . ?
C16 C15 C14 122.50(17) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C26 C25 C24 123.15(17) 3_766 . ?
C26 C25 H25 118.4 3_766 . ?
C24 C25 H25 118.4 . . ?
C25 C26 C24 117.64(17) 3_766 . ?
C25 C26 C27 117.78(17) 3_766 . ?
C24 C26 C27 124.54(17) . . ?
C2 C1 N1 109.38(16) . . ?
C2 C1 H1 125.3 . . ?
N1 C1 H1 125.3 . . ?
C7 C11 C3 118.09(17) . . ?
C7 C11 H11 121.0 . . ?
C3 C11 H11 121.0 . . ?
C9 C10 N3 105.51(16) . . ?
C9 C10 H10 127.2 . . ?
N3 C10 H10 127.2 . . ?
C15 C16 C14 117.89(16) . 3_656 ?
C15 C16 C17 118.44(16) . . ?
C14 C16 C17 123.66(16) 3_656 . ?
C11 C7 C6 122.03(17) . . ?
C11 C7 N3 118.36(16) . . ?
C6 C7 N3 119.61(16) . . ?
C17 C22 C21 120.13(17) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C7 C6 C5 118.66(17) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
N4 C8 N3 110.78(16) . . ?
N4 C8 H8 124.6 . . ?
N3 C8 H8 124.6 . . ?
N1 C12 N2 110.97(16) . . ?
N1 C12 H12 124.5 . . ?
N2 C12 H12 124.5 . . ?
C19 C18 C17 120.80(17) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C1 C2 N2 106.12(16) . . ?
C1 C2 H2 126.9 . . ?
N2 C2 H2 126.9 . . ?
O1A C1A N1A 125.4(2) . . ?
O1A C1A H1A 117.3 . . ?
N1A C1A H1A 117.3 . . ?
C18 C19 C20 119.89(18) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C31 C32 C27 120.6(2) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C10 C9 N4 109.75(16) . . ?
C10 C9 H9 125.1 . . ?
N4 C9 H9 125.1 . . ?
C21 C20 C19 119.50(18) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.53(18) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C29 C28 C27 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C1B N1B C2B 121.4(3) . . ?
C1B N1B C3B 121.1(3) . . ?
C2B N1B C3B 117.5(3) . . ?
N1A C2A H2A1 109.5 . . ?
N1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
N1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C31 C30 C29 119.7(2) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
N1A C3A H3A1 109.5 . . ?
N1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
N1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
O1B C1B N1B 125.8(3) . . ?
O1B C1B H1B 117.1 . . ?
N1B C1B H1B 117.1 . . ?
C30 C31 C32 119.9(2) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C28 C29 C30 120.5(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
N1B C2B H2B1 109.5 . . ?
N1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
N1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
N1B C3B H3B1 109.5 . . ?
N1B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
N1B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cd1 O2 C13 O1 -8.6(2) . . . . ?
Cd1 O2 C13 C14 165.89(13) . . . . ?
Cd1 O1 C13 O2 8.10(19) . . . . ?
Cd1 O1 C13 C14 -166.23(15) . . . . ?
C15 C14 C13 O2 -138.11(18) . . . . ?
C16 C14 C13 O2 32.1(3) 3_656 . . . ?
C15 C14 C13 O1 36.5(2) . . . . ?
C16 C14 C13 O1 -153.24(17) 3_656 . . . ?
Cd1 O4 C23 O3 3.88(17) . . . . ?
Cd1 O4 C23 C24 -172.14(15) . . . . ?
Cd1 O3 C23 O4 -4.4(2) . . . . ?
Cd1 O3 C23 C24 171.81(13) . . . . ?
O4 C23 C24 C25 153.70(17) . . . . ?
O3 C23 C24 C25 -22.6(2) . . . . ?
O4 C23 C24 C26 -19.9(3) . . . . ?
O3 C23 C24 C26 163.81(17) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C5 C4 C3 C11 -1.6(3) . . . . ?
C5 C4 C3 N2 176.62(17) . . . . ?
C12 N2 C3 C11 34.0(3) . . . . ?
C2 N2 C3 C11 -151.05(18) . . . . ?
C12 N2 C3 C4 -144.31(19) . . . . ?
C2 N2 C3 C4 30.7(3) . . . . ?
C16 C14 C15 C16 -0.9(3) 3_656 . . . ?
C13 C14 C15 C16 169.67(16) . . . . ?
C26 C24 C25 C26 0.7(3) . . . 3_766 ?
C23 C24 C25 C26 -173.21(16) . . . 3_766 ?
C25 C24 C26 C25 -0.7(3) . . . 3_766 ?
C23 C24 C26 C25 172.80(16) . . . 3_766 ?
C25 C24 C26 C27 176.93(17) . . . . ?
C23 C24 C26 C27 -9.6(3) . . . . ?
C32 C27 C26 C25 -54.1(2) . . . 3_766 ?
C28 C27 C26 C25 122.4(2) . . . 3_766 ?
C32 C27 C26 C24 128.3(2) . . . . ?
C28 C27 C26 C24 -55.2(3) . . . . ?
C12 N1 C1 C2 -0.2(2) . . . . ?
Cd1 N1 C1 C2 166.76(13) . . . . ?
C4 C3 C11 C7 2.6(3) . . . . ?
N2 C3 C11 C7 -175.69(16) . . . . ?
C8 N3 C10 C9 0.1(2) . . . . ?
C7 N3 C10 C9 -179.09(16) . . . . ?
C14 C15 C16 C14 0.9(3) . . . 3_656 ?
C14 C15 C16 C17 -177.80(16) . . . . ?
C22 C17 C16 C15 121.93(19) . . . . ?
C18 C17 C16 C15 -54.8(2) . . . . ?
C22 C17 C16 C14 -56.6(2) . . . 3_656 ?
C18 C17 C16 C14 126.63(19) . . . 3_656 ?
C3 C11 C7 C6 -1.7(3) . . . . ?
C3 C11 C7 N3 177.15(16) . . . . ?
C8 N3 C7 C11 -121.1(2) . . . . ?
C10 N3 C7 C11 58.0(2) . . . . ?
C8 N3 C7 C6 57.7(2) . . . . ?
C10 N3 C7 C6 -123.2(2) . . . . ?
C18 C17 C22 C21 0.6(3) . . . . ?
C16 C17 C22 C21 -176.19(17) . . . . ?
C11 C7 C6 C5 -0.2(3) . . . . ?
N3 C7 C6 C5 -178.97(16) . . . . ?
C4 C5 C6 C7 1.2(3) . . . . ?
C9 N4 C8 N3 0.2(2) . . . . ?
Cd1 N4 C8 N3 177.98(11) 2_756 . . . ?
C10 N3 C8 N4 -0.2(2) . . . . ?
C7 N3 C8 N4 179.01(16) . . . . ?
C1 N1 C12 N2 -0.2(2) . . . . ?
Cd1 N1 C12 N2 -167.97(12) . . . . ?
C2 N2 C12 N1 0.5(2) . . . . ?
C3 N2 C12 N1 176.36(16) . . . . ?
C22 C17 C18 C19 0.9(3) . . . . ?
C16 C17 C18 C19 177.66(17) . . . . ?
N1 C1 C2 N2 0.5(2) . . . . ?
C12 N2 C2 C1 -0.6(2) . . . . ?
C3 N2 C2 C1 -176.34(17) . . . . ?
C3A N1A C1A O1A -0.6(3) . . . . ?
C2A N1A C1A O1A -179.90(19) . . . . ?
C17 C18 C19 C20 -1.4(3) . . . . ?
C28 C27 C32 C31 1.7(3) . . . . ?
C26 C27 C32 C31 178.28(19) . . . . ?
N3 C10 C9 N4 0.0(2) . . . . ?
C8 N4 C9 C10 -0.2(2) . . . . ?
Cd1 N4 C9 C10 -177.73(12) 2_756 . . . ?
C18 C19 C20 C21 0.5(3) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C17 C22 C21 C20 -1.4(3) . . . . ?
C32 C27 C28 C29 -0.9(3) . . . . ?
C26 C27 C28 C29 -177.43(19) . . . . ?
C2B N1B C1B O1B -2.4(4) . . . . ?
C3B N1B C1B O1B 176.3(3) . . . . ?
C29 C30 C31 C32 -0.4(4) . . . . ?
C27 C32 C31 C30 -1.1(3) . . . . ?
C27 C28 C29 C30 -0.5(3) . . . . ?
C31 C30 C29 C28 1.2(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C4 H4 O1A 0.95 2.49 3.384(2) 156.7 4_666
C1 H1 O1B 0.95 2.49 3.278(2) 140.9 2_646
C11 H11 O1B 0.95 2.61 3.272(3) 127.3 .
C10 H10 O1 0.95 2.40 3.263(2) 150.3 2_656
C8 H8 O2 0.95 2.47 2.977(2) 113.4 2_756
C2 H2 O1A 0.95 2.40 3.254(2) 148.8 4_666
C3A H3A2 O3 0.98 2.51 3.193(3) 126.7 .

_refine_diff_density_max         0.658
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.069



####################################################################### 
# 
# 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_X-dmp-1-Cd-Gamma-273K
_database_code_depnum_ccdc_archive 'CCDC 2179845'
loop_
_audit_author_name
_audit_author_address
'Varvara Nikolayenko'
;University of Limerick
Ireland
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            X-dmp-1-Cd-Gamma-273K
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 Cd N4 O4 [+ solvent]'
_chemical_formula_sum            'C32 H22 Cd N4 O4'
_chemical_formula_weight         638.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.975(2)
_cell_length_b                   15.880(4)
_cell_length_c                   23.467(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.276(8)
_cell_angle_gamma                90
_cell_volume                     3678.6(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9848
_cell_measurement_theta_min      2.3555
_cell_measurement_theta_max      24.5905

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   0.6298
_exptl_transmission_factor_max   0.7451
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.211
_exptl_absorpt_coefficient_mu    0.627
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS,2016
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48798
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_av_R_equivalents  0.1053
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.355
_diffrn_reflns_theta_max         24.937
_diffrn_reflns_theta_full        24.937
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6361
_reflns_number_gt                4406
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0646P)²+13.6758P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6361
_refine_ls_number_parameters     346
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.1818
_refine_ls_wR_factor_gt          0.1664
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.59227(5) 0.70416(3) 0.38233(2) 0.0512(2) Uani 1 1 d . . . . .
O3 O 0.6892(5) 0.5961(3) 0.4311(2) 0.0611(14) Uani 1 1 d . . . . .
N3 N 0.2491(6) 1.0269(3) 0.1247(2) 0.0511(14) Uani 1 1 d . . . . .
O2 O 0.4534(7) 0.8374(3) 0.3873(3) 0.0838(18) Uani 1 1 d . . . . .
C25 C 0.8847(6) 0.4591(4) 0.4704(3) 0.0466(16) Uani 1 1 d . . . . .
O1 O 0.6203(7) 0.8001(3) 0.4518(3) 0.0847(19) Uani 1 1 d . . . . .
N4 N 0.1040(6) 1.1318(4) 0.1258(3) 0.0582(16) Uani 1 1 d . . . . .
N1 N 0.6012(6) 0.7446(4) 0.2919(3) 0.0627(17) Uani 1 1 d . . . . .
C7 C 0.2977(7) 0.9433(5) 0.1185(3) 0.0532(18) Uani 1 1 d . . . . .
C24 C 0.9111(6) 0.5427(4) 0.4589(3) 0.0438(15) Uani 1 1 d . . . . .
O4 O 0.8462(6) 0.6414(4) 0.3824(3) 0.088(2) Uani 1 1 d . . . . .
C23 C 0.8080(8) 0.5956(4) 0.4202(3) 0.0518(18) Uani 1 1 d . . . . .
C32 C 1.0234(6) 0.5815(4) 0.4874(3) 0.0456(16) Uani 1 1 d . . . . .
H32 H 1.039834 0.637204 0.478414 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3848(7) 0.9104(4) 0.1647(3) 0.0531(18) Uani 1 1 d . . . . .
H11 H 0.410570 0.941432 0.198135 0.064 Uiso 1 1 calc R U . . .
C10 C 0.3244(8) 1.0989(5) 0.1374(3) 0.0580(19) Uani 1 1 d . . . . .
H10 H 0.418423 1.102856 0.143782 0.070 Uiso 1 1 calc R U . . .
N2 N 0.5214(7) 0.7901(4) 0.2053(3) 0.0656(17) Uani 1 1 d . . . . .
C8 C 0.1170(7) 1.0510(4) 0.1173(3) 0.0511(17) Uani 1 1 d . . . . .
H8 H 0.044524 1.014425 0.107320 0.061 Uiso 1 1 calc R U . . .
C9 C 0.2355(7) 1.1623(5) 0.1390(3) 0.059(2) Uani 1 1 d . . . . .
H9 H 0.258490 1.218127 0.147505 0.071 Uiso 1 1 calc R U . . .
C6 C 0.2530(8) 0.8983(5) 0.0699(3) 0.0590(19) Uani 1 1 d . . . . .
H6 H 0.192332 0.922159 0.040529 0.071 Uiso 1 1 calc R U . . .
C14 C 0.5164(8) 0.9292(4) 0.4654(3) 0.0578(19) Uani 1 1 d . . . . .
C12 C 0.5086(8) 0.7921(5) 0.2612(3) 0.063(2) Uani 1 1 d . . . . .
H12 H 0.443072 0.823018 0.276506 0.076 Uiso 1 1 calc R U . . .
C5 C 0.2992(9) 0.8166(5) 0.0648(3) 0.067(2) Uani 1 1 d . . . . .
H5 H 0.271794 0.785651 0.031488 0.081 Uiso 1 1 calc R U . . .
C3 C 0.4315(8) 0.8291(5) 0.1586(3) 0.0578(19) Uani 1 1 d . . . . .
C4 C 0.3876(9) 0.7810(5) 0.1104(3) 0.068(2) Uani 1 1 d . . . . .
H4 H 0.416356 0.725586 0.108281 0.081 Uiso 1 1 calc R U . . .
C13 C 0.5320(9) 0.8514(5) 0.4322(3) 0.062(2) Uani 1 1 d . . . . .
C2 C 0.6313(9) 0.7405(6) 0.1999(4) 0.083(3) Uani 1 1 d . . . . .
H2 H 0.666489 0.727920 0.166300 0.099 Uiso 1 1 calc R U . . .
C22 C 0.4837(12) 1.0766(5) 0.4755(4) 0.093(3) Uani 1 1 d . . . . .
H22 H 0.465583 1.128821 0.458251 0.111 Uiso 1 1 calc R U . . .
C15 C 0.5093(12) 1.0089(5) 0.4402(4) 0.088(3) Uani 1 1 d . . . . .
C1 C 0.6786(9) 0.7135(6) 0.2546(4) 0.082(3) Uani 1 1 d . . . . .
H1 H 0.753360 0.678766 0.264461 0.098 Uiso 1 1 calc R U . . .
C16 C 0.5396(9) 1.0230(4) 0.3793(2) 0.099(4) Uani 1 1 d G . . . .
C17 C 0.6430(8) 0.9815(5) 0.3568(4) 0.131(5) Uani 1 1 d G . . . .
H17 H 0.697387 0.943007 0.379362 0.157 Uiso 1 1 calc R U . . .
C18 C 0.6650(9) 0.9974(6) 0.3007(4) 0.131(5) Uani 1 1 d G . . . .
H18 H 0.734187 0.969614 0.285646 0.158 Uiso 1 1 calc R U . . .
C19 C 0.5837(12) 1.0549(7) 0.2670(3) 0.181(10) Uani 1 1 d G . . . .
H19 H 0.598431 1.065534 0.229387 0.217 Uiso 1 1 calc R U . . .
C20 C 0.4803(12) 1.0964(5) 0.2894(3) 0.209(11) Uani 1 1 d G . . . .
H20 H 0.425875 1.134848 0.266843 0.250 Uiso 1 1 calc R U . . .
C21 C 0.4582(9) 1.0805(5) 0.3455(4) 0.140(6) Uani 1 1 d G . . . .
H21 H 0.389072 1.108243 0.360559 0.169 Uiso 1 1 calc R U . . .
C26 C 0.7662(4) 0.4117(3) 0.43896(19) 0.0490(17) Uani 1 1 d G . . . .
C27 C 0.7360(5) 0.4147(3) 0.37929(19) 0.066(2) Uani 1 1 d G . . . .
H27 H 0.789236 0.446684 0.358080 0.079 Uiso 1 1 calc R U . . .
C28 C 0.6261(6) 0.3698(4) 0.35133(18) 0.079(3) Uani 1 1 d G . . . .
H28 H 0.605932 0.371744 0.311409 0.095 Uiso 1 1 calc R U . . .
C29 C 0.5465(5) 0.3219(3) 0.3830(3) 0.088(3) Uani 1 1 d G . . . .
H29 H 0.473029 0.291869 0.364326 0.106 Uiso 1 1 calc R U . . .
C30 C 0.5767(5) 0.3190(3) 0.4427(3) 0.085(3) Uani 1 1 d G . . . .
H30 H 0.523428 0.286934 0.463913 0.102 Uiso 1 1 calc R U . . .
C31 C 0.6865(5) 0.3639(3) 0.47066(18) 0.070(2) Uani 1 1 d G . . . .
H31 H 0.706730 0.361875 0.510584 0.084 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O3 2.206(4) . ?
Cd1 O1 2.220(5) . ?
Cd1 N1 2.232(6) . ?
Cd1 N4 2.255(6) 2_545 ?
Cd1 O2 2.540(5) . ?
O3 C23 1.247(9) . ?
N3 C8 1.359(8) . ?
N3 C10 1.377(9) . ?
N3 C7 1.429(9) . ?
O2 C13 1.239(9) . ?
C25 C24 1.387(9) . ?
C25 C32 1.406(8) 3_766 ?
C25 C26 1.502(7) . ?
O1 C13 1.239(9) . ?
N4 C8 1.308(9) . ?
N4 C9 1.390(9) . ?
N1 C12 1.323(9) . ?
N1 C1 1.341(10) . ?
C7 C6 1.365(10) . ?
C7 C11 1.390(9) . ?
C24 C32 1.365(9) . ?
C24 C23 1.523(8) . ?
O4 C23 1.249(9) . ?
C32 H32 0.9300 . ?
C11 C3 1.388(10) . ?
C11 H11 0.9300 . ?
C10 C9 1.347(10) . ?
C10 H10 0.9300 . ?
N2 C12 1.336(10) . ?
N2 C2 1.371(10) . ?
N2 C3 1.451(9) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C6 C5 1.388(10) . ?
C6 H6 0.9300 . ?
C14 C22 1.388(11) 3_676 ?
C14 C15 1.394(11) . ?
C14 C13 1.481(10) . ?
C12 H12 0.9300 . ?
C5 C4 1.404(11) . ?
C5 H5 0.9300 . ?
C3 C4 1.381(11) . ?
C4 H4 0.9300 . ?
C2 C1 1.371(11) . ?
C2 H2 0.9300 . ?
C22 C15 1.403(11) . ?
C22 H22 0.9300 . ?
C15 C16 1.521(11) . ?
C1 H1 0.9300 . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C17 H17 0.9300 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9300 . ?
C28 C29 1.3900 . ?
C28 H28 0.9300 . ?
C29 C30 1.3900 . ?
C29 H29 0.9300 . ?
C30 C31 1.3900 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cd1 O1 98.8(2) . . ?
O3 Cd1 N1 130.0(2) . . ?
O1 Cd1 N1 118.9(2) . . ?
O3 Cd1 N4 87.6(2) . 2_545 ?
O1 Cd1 N4 115.4(3) . 2_545 ?
N1 Cd1 N4 102.6(2) . 2_545 ?
O3 Cd1 O2 145.6(2) . . ?
O1 Cd1 O2 53.6(2) . . ?
N1 Cd1 O2 84.3(2) . . ?
N4 Cd1 O2 87.5(2) 2_545 . ?
C23 O3 Cd1 105.0(5) . . ?
C8 N3 C10 106.5(6) . . ?
C8 N3 C7 125.8(6) . . ?
C10 N3 C7 127.7(6) . . ?
C13 O2 Cd1 84.6(5) . . ?
C24 C25 C32 116.9(6) . 3_766 ?
C24 C25 C26 122.8(5) . . ?
C32 C25 C26 120.2(6) 3_766 . ?
C13 O1 Cd1 99.8(5) . . ?
C8 N4 C9 105.4(6) . . ?
C8 N4 Cd1 126.2(5) . 2 ?
C9 N4 Cd1 128.4(5) . 2 ?
C12 N1 C1 106.1(7) . . ?
C12 N1 Cd1 124.2(5) . . ?
C1 N1 Cd1 128.3(5) . . ?
C6 C7 C11 123.2(7) . . ?
C6 C7 N3 119.7(6) . . ?
C11 C7 N3 116.9(6) . . ?
C32 C24 C25 120.1(6) . . ?
C32 C24 C23 118.6(6) . . ?
C25 C24 C23 120.8(6) . . ?
O3 C23 O4 122.5(6) . . ?
O3 C23 C24 117.6(7) . . ?
O4 C23 C24 119.7(7) . . ?
C24 C32 C25 123.0(6) . 3_766 ?
C24 C32 H32 118.5 . . ?
C25 C32 H32 118.5 3_766 . ?
C3 C11 C7 116.7(7) . . ?
C3 C11 H11 121.6 . . ?
C7 C11 H11 121.6 . . ?
C9 C10 N3 106.6(6) . . ?
C9 C10 H10 126.7 . . ?
N3 C10 H10 126.7 . . ?
C12 N2 C2 107.1(6) . . ?
C12 N2 C3 126.5(6) . . ?
C2 N2 C3 126.2(7) . . ?
N4 C8 N3 111.8(6) . . ?
N4 C8 H8 124.1 . . ?
N3 C8 H8 124.1 . . ?
C10 C9 N4 109.7(6) . . ?
C10 C9 H9 125.2 . . ?
N4 C9 H9 125.2 . . ?
C7 C6 C5 119.3(7) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C22 C14 C15 118.4(7) 3_676 . ?
C22 C14 C13 119.0(6) 3_676 . ?
C15 C14 C13 122.4(7) . . ?
N1 C12 N2 111.3(7) . . ?
N1 C12 H12 124.4 . . ?
N2 C12 H12 124.4 . . ?
C6 C5 C4 119.3(7) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C4 C3 C11 121.8(7) . . ?
C4 C3 N2 118.1(7) . . ?
C11 C3 N2 119.9(7) . . ?
C3 C4 C5 119.5(7) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
O1 C13 O2 121.8(7) . . ?
O1 C13 C14 118.4(7) . . ?
O2 C13 C14 119.7(7) . . ?
C1 C2 N2 105.4(7) . . ?
C1 C2 H2 127.3 . . ?
N2 C2 H2 127.3 . . ?
C14 C22 C15 124.4(7) 3_676 . ?
C14 C22 H22 117.8 3_676 . ?
C15 C22 H22 117.8 . . ?
C22 C15 C14 116.6(8) . . ?
C22 C15 C16 121.4(7) . . ?
C14 C15 C16 121.9(7) . . ?
N1 C1 C2 110.1(7) . . ?
N1 C1 H1 125.0 . . ?
C2 C1 H1 125.0 . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C15 123.0(7) . . ?
C21 C16 C15 117.0(7) . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C21 H21 120.0 . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C25 121.2(4) . . ?
C31 C26 C25 118.8(4) . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?

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
C8 N3 C7 C6 50.9(10) . . . . ?
C10 N3 C7 C6 -127.2(8) . . . . ?
C8 N3 C7 C11 -126.1(7) . . . . ?
C10 N3 C7 C11 55.9(10) . . . . ?
C32 C25 C24 C32 1.1(11) 3_766 . . . ?
C26 C25 C24 C32 -177.5(6) . . . . ?
C32 C25 C24 C23 -171.4(6) 3_766 . . . ?
C26 C25 C24 C23 10.0(10) . . . . ?
Cd1 O3 C23 O4 -9.4(8) . . . . ?
Cd1 O3 C23 C24 164.8(5) . . . . ?
C32 C24 C23 O3 -121.9(7) . . . . ?
C25 C24 C23 O3 50.7(9) . . . . ?
C32 C24 C23 O4 52.4(10) . . . . ?
C25 C24 C23 O4 -135.0(8) . . . . ?
C25 C24 C32 C25 -1.2(12) . . . 3_766 ?
C23 C24 C32 C25 171.5(7) . . . 3_766 ?
C6 C7 C11 C3 3.0(11) . . . . ?
N3 C7 C11 C3 179.9(7) . . . . ?
C8 N3 C10 C9 1.8(8) . . . . ?
C7 N3 C10 C9 -179.8(7) . . . . ?
C9 N4 C8 N3 0.7(9) . . . . ?
Cd1 N4 C8 N3 178.9(4) 2 . . . ?
C10 N3 C8 N4 -1.6(8) . . . . ?
C7 N3 C8 N4 -180.0(6) . . . . ?
N3 C10 C9 N4 -1.5(9) . . . . ?
C8 N4 C9 C10 0.5(9) . . . . ?
Cd1 N4 C9 C10 -177.7(5) 2 . . . ?
C11 C7 C6 C5 -2.1(12) . . . . ?
N3 C7 C6 C5 -178.9(7) . . . . ?
C1 N1 C12 N2 2.2(10) . . . . ?
Cd1 N1 C12 N2 -165.2(5) . . . . ?
C2 N2 C12 N1 -2.1(10) . . . . ?
C3 N2 C12 N1 174.8(7) . . . . ?
C7 C6 C5 C4 1.9(13) . . . . ?
C7 C11 C3 C4 -3.8(12) . . . . ?
C7 C11 C3 N2 -179.2(7) . . . . ?
C12 N2 C3 C4 -131.7(9) . . . . ?
C2 N2 C3 C4 44.6(12) . . . . ?
C12 N2 C3 C11 43.8(12) . . . . ?
C2 N2 C3 C11 -139.8(9) . . . . ?
C11 C3 C4 C5 3.7(13) . . . . ?
N2 C3 C4 C5 179.2(7) . . . . ?
C6 C5 C4 C3 -2.7(13) . . . . ?
Cd1 O1 C13 O2 4.5(10) . . . . ?
Cd1 O1 C13 C14 -178.8(6) . . . . ?
Cd1 O2 C13 O1 -3.9(9) . . . . ?
Cd1 O2 C13 C14 179.5(7) . . . . ?
C22 C14 C13 O1 -45.1(13) 3_676 . . . ?
C15 C14 C13 O1 131.2(10) . . . . ?
C22 C14 C13 O2 131.6(10) 3_676 . . . ?
C15 C14 C13 O2 -52.1(13) . . . . ?
C12 N2 C2 C1 1.1(11) . . . . ?
C3 N2 C2 C1 -175.8(8) . . . . ?
C14 C22 C15 C14 9.2(18) 3_676 . . . ?
C14 C22 C15 C16 -165.8(10) 3_676 . . . ?
C22 C14 C15 C22 -8.6(17) 3_676 . . . ?
C13 C14 C15 C22 175.1(9) . . . . ?
C22 C14 C15 C16 166.4(9) 3_676 . . . ?
C13 C14 C15 C16 -10.0(15) . . . . ?
C12 N1 C1 C2 -1.5(11) . . . . ?
Cd1 N1 C1 C2 165.2(7) . . . . ?
N2 C2 C1 N1 0.3(12) . . . . ?
C22 C15 C16 C17 135.6(9) . . . . ?
C14 C15 C16 C17 -39.1(12) . . . . ?
C22 C15 C16 C21 -44.4(12) . . . . ?
C14 C15 C16 C21 140.9(8) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C18 180.0(7) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C15 C16 C21 C20 180.0(7) . . . . ?
C24 C25 C26 C27 47.1(8) . . . . ?
C32 C25 C26 C27 -131.5(6) 3_766 . . . ?
C24 C25 C26 C31 -133.3(6) . . . . ?
C32 C25 C26 C31 48.1(7) 3_766 . . . ?
C31 C26 C27 C28 0.0 . . . . ?
C25 C26 C27 C28 179.6(5) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C26 0.0 . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
C25 C26 C31 C30 -179.6(5) . . . . ?

_refine_diff_density_max         0.629
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.087




####################################################################### 
# 
# 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_X-dmp-1-Zn-Beta-298K
_database_code_depnum_ccdc_archive 'CCDC 2179848'
loop_
_audit_author_name
_audit_author_address
'Varvara Nikolayenko'
;University of Limerick
Ireland
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            X-dmp-1-Zn-Beta-298K
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 N4 O4 Zn'
_chemical_formula_sum            'C32 H22 N4 O4 Zn'
_chemical_formula_weight         591.90

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.8404(3)
_cell_length_b                   13.6319(5)
_cell_length_c                   21.5235(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.129(2)
_cell_angle_gamma                90
_cell_volume                     2885.24(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      3.839
_cell_measurement_theta_max      62.9865

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   0.6014
_exptl_transmission_factor_max   0.7523
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.129
_exptl_absorpt_coefficient_mu    1.537
_shelx_estimated_absorpt_T_min   0.643
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS,2016
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            52475
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.1083
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.839
_diffrn_reflns_theta_max         63.435
_diffrn_reflns_theta_full        63.435
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4709
_reflns_number_gt                3413
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1598P)²+4.0263P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4709
_refine_ls_number_parameters     341
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_ref         0.2667
_refine_ls_wR_factor_gt          0.2371
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.61469(7) 0.18858(5) 0.35830(3) 0.0645(4) Uani 1 1 d . . . . .
O3 O 0.7134(4) 0.0974(3) 0.41119(18) 0.0743(11) Uani 1 1 d . . . . .
N3 N 0.2198(5) 0.5031(4) 0.1223(2) 0.0699(13) Uani 1 1 d . . . . .
N4 N 0.0714(5) 0.6219(4) 0.1341(2) 0.0731(13) Uani 1 1 d . . . . .
N2 N 0.5111(5) 0.2271(4) 0.1770(2) 0.0690(13) Uani 1 1 d . . . . .
N1 N 0.6182(5) 0.1948(4) 0.2660(2) 0.0722(13) Uani 1 1 d . . . . .
O4 O 0.8908(5) 0.1364(5) 0.3601(3) 0.123(2) Uani 1 1 d . . . . .
C24 C 0.9237(5) 0.0407(5) 0.4510(3) 0.0664(15) Uani 1 1 d . . . . .
C23 C 0.8369(6) 0.0960(5) 0.4030(3) 0.0697(16) Uani 1 1 d . . . . .
C27 C 1.2166(6) 0.1153(5) 0.5608(3) 0.0690(15) Uani 1 1 d . . . . .
O1 O 0.6155(9) 0.3067(5) 0.4062(3) 0.1398(14) Uani 1 1 d . . . . .
C12 C 0.5267(6) 0.2512(5) 0.2367(3) 0.0703(15) Uani 1 1 d . . . . .
H12 H 0.479346 0.301445 0.255603 0.084 Uiso 1 1 calc R U . . .
C7 C 0.2717(6) 0.4088(5) 0.1078(3) 0.0699(15) Uani 1 1 d . . . . .
C8 C 0.0880(6) 0.5313(5) 0.1163(3) 0.0715(16) Uani 1 1 d . . . . .
H8 H 0.017899 0.491042 0.101286 0.086 Uiso 1 1 calc R U . . .
C26 C 1.1071(5) 0.0549(4) 0.5303(3) 0.0625(14) Uani 1 1 d . . . . .
C25 C 1.0275(5) 0.0935(4) 0.4814(3) 0.0658(14) Uani 1 1 d . . . . .
H25 H 1.044313 0.157319 0.468462 0.079 Uiso 1 1 calc R U . . .
C11 C 0.3699(6) 0.3665(5) 0.1471(3) 0.0711(16) Uani 1 1 d . . . . .
H11 H 0.404814 0.400489 0.181522 0.085 Uiso 1 1 calc R U . . .
C3 C 0.4151(6) 0.2730(5) 0.1342(3) 0.0702(16) Uani 1 1 d . . . . .
C6 C 0.2224(6) 0.3587(5) 0.0553(3) 0.0758(17) Uani 1 1 d . . . . .
H6 H 0.158071 0.387674 0.028390 0.091 Uiso 1 1 calc R U . . .
C32 C 1.2377(6) 0.1151(5) 0.6259(3) 0.0809(18) Uani 1 1 d . . . . .
H32 H 1.184177 0.075957 0.650497 0.097 Uiso 1 1 calc R U . . .
C9 C 0.1995(6) 0.6552(6) 0.1529(3) 0.0800(18) Uani 1 1 d . . . . .
H9 H 0.219259 0.717932 0.167606 0.096 Uiso 1 1 calc R U . . .
C10 C 0.2909(6) 0.5829(5) 0.1467(3) 0.0807(18) Uani 1 1 d . . . . .
H10 H 0.383570 0.585800 0.156819 0.097 Uiso 1 1 calc R U . . .
C5 C 0.2697(7) 0.2668(6) 0.0437(3) 0.0836(19) Uani 1 1 d . . . . .
H5 H 0.236152 0.233352 0.008753 0.100 Uiso 1 1 calc R U . . .
C28 C 1.2966(7) 0.1756(5) 0.5262(4) 0.0833(19) Uani 1 1 d . . . . .
H28 H 1.283070 0.177393 0.483225 0.100 Uiso 1 1 calc R U . . .
C4 C 0.3663(7) 0.2216(5) 0.0825(3) 0.0789(17) Uani 1 1 d . . . . .
H4 H 0.397364 0.158771 0.074004 0.095 Uiso 1 1 calc R U . . .
C1 C 0.6664(7) 0.1333(6) 0.2218(3) 0.0850(19) Uani 1 1 d . . . . .
H1 H 0.732439 0.085334 0.228577 0.102 Uiso 1 1 calc R U . . .
C31 C 1.3388(8) 0.1736(6) 0.6530(4) 0.094(2) Uani 1 1 d . . . . .
H31 H 1.352824 0.173441 0.695999 0.112 Uiso 1 1 calc R U . . .
C2 C 0.6027(8) 0.1534(6) 0.1666(3) 0.088(2) Uani 1 1 d . . . . .
H2 H 0.617983 0.123187 0.128721 0.106 Uiso 1 1 calc R U . . .
C16 C 0.3917(14) 0.4741(7) 0.4583(4) 0.1398(14) Uani 1 1 d . . . . .
C14 C 0.5229(14) 0.4456(7) 0.4461(4) 0.1398(14) Uani 1 1 d . . . . .
C17 C 0.2676(14) 0.4488(7) 0.4181(5) 0.128(4) Uani 1 1 d . . . . .
C29 C 1.3967(8) 0.2337(6) 0.5541(5) 0.103(2) Uani 1 1 d . . . . .
H29 H 1.449257 0.274079 0.529768 0.123 Uiso 1 1 calc R U . . .
C30 C 1.4188(9) 0.2320(7) 0.6169(5) 0.110(3) Uani 1 1 d . . . . .
H30 H 1.487472 0.270042 0.635385 0.132 Uiso 1 1 calc R U . . .
C15 C 0.6297(14) 0.4714(7) 0.4869(4) 0.1398(14) Uani 1 1 d . . . . .
H15 H 0.717554 0.452218 0.478058 0.168 Uiso 1 1 calc R U . . .
C22 C 0.1596(13) 0.3989(8) 0.4422(6) 0.140(4) Uani 1 1 d . . . . .
H22 H 0.163477 0.380679 0.483875 0.168 Uiso 1 1 calc R U . . .
C13 C 0.5531(14) 0.3764(8) 0.3946(4) 0.1398(14) Uani 1 1 d . . . . .
O2 O 0.4812(9) 0.3787(5) 0.3443(3) 0.1398(14) Uani 1 1 d . . . . .
C18 C 0.2534(16) 0.4796(8) 0.3566(5) 0.160(5) Uani 1 1 d . . . . .
H18 H 0.321990 0.515756 0.338779 0.192 Uiso 1 1 calc R U . . .
C20 C 0.034(2) 0.4038(13) 0.3452(11) 0.213(10) Uani 1 1 d . . . . .
H20 H -0.041854 0.387620 0.320553 0.255 Uiso 1 1 calc R U . . .
C21 C 0.0440(17) 0.3749(10) 0.4051(8) 0.186(7) Uani 1 1 d . . . . .
H21 H -0.026187 0.339013 0.421920 0.223 Uiso 1 1 calc R U . . .
C19 C 0.135(2) 0.4556(14) 0.3217(8) 0.214(10) Uani 1 1 d . . . . .
H19 H 0.126023 0.476671 0.280607 0.257 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.912(6) . ?
Zn1 O3 1.924(4) . ?
Zn1 N1 1.990(5) . ?
Zn1 N4 2.057(5) 2_545 ?
O3 C23 1.235(7) . ?
N3 C8 1.354(7) . ?
N3 C10 1.387(8) . ?
N3 C7 1.422(8) . ?
N4 C8 1.305(8) . ?
N4 C9 1.386(7) . ?
N2 C12 1.330(7) . ?
N2 C2 1.374(9) . ?
N2 C3 1.438(7) . ?
N1 C12 1.326(7) . ?
N1 C1 1.366(9) . ?
O4 C23 1.214(8) . ?
C24 C25 1.392(8) . ?
C24 C26 1.400(8) 3_756 ?
C24 C23 1.517(7) . ?
C27 C28 1.376(10) . ?
C27 C32 1.408(9) . ?
C27 C26 1.490(8) . ?
O1 C13 1.154(10) . ?
C12 H12 0.9300 . ?
C7 C11 1.385(8) . ?
C7 C6 1.393(8) . ?
C8 H8 0.9300 . ?
C26 C25 1.391(7) . ?
C25 H25 0.9300 . ?
C11 C3 1.381(10) . ?
C11 H11 0.9300 . ?
C3 C4 1.387(9) . ?
C6 C5 1.363(10) . ?
C6 H6 0.9300 . ?
C32 C31 1.387(10) . ?
C32 H32 0.9300 . ?
C9 C10 1.344(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C5 C4 1.385(9) . ?
C5 H5 0.9300 . ?
C28 C29 1.383(10) . ?
C28 H28 0.9300 . ?
C4 H4 0.9300 . ?
C1 C2 1.351(9) . ?
C1 H1 0.9300 . ?
C31 C30 1.379(13) . ?
C31 H31 0.9300 . ?
C2 H2 0.9300 . ?
C16 C14 1.383(16) . ?
C16 C15 1.416(12) 3_666 ?
C16 C17 1.510(15) . ?
C14 C15 1.390(14) . ?
C14 C13 1.493(13) . ?
C17 C22 1.379(16) . ?
C17 C18 1.392(14) . ?
C29 C30 1.362(12) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C15 H15 0.9300 . ?
C22 C21 1.404(16) . ?
C22 H22 0.9300 . ?
C13 O2 1.271(11) . ?
C18 C19 1.40(2) . ?
C18 H18 0.9300 . ?
C20 C19 1.33(3) . ?
C20 C21 1.35(2) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C19 H19 0.9300 . ?

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 Zn1 O3 103.4(2) . . ?
O1 Zn1 N1 120.2(3) . . ?
O3 Zn1 N1 126.22(19) . . ?
O1 Zn1 N4 108.4(3) . 2_545 ?
O3 Zn1 N4 95.69(19) . 2_545 ?
N1 Zn1 N4 98.4(2) . 2_545 ?
C23 O3 Zn1 113.8(4) . . ?
C8 N3 C10 106.4(5) . . ?
C8 N3 C7 125.9(5) . . ?
C10 N3 C7 127.7(5) . . ?
C8 N4 C9 105.9(5) . . ?
C8 N4 Zn1 124.3(4) . 2 ?
C9 N4 Zn1 129.4(5) . 2 ?
C12 N2 C2 106.6(5) . . ?
C12 N2 C3 124.1(5) . . ?
C2 N2 C3 129.2(5) . . ?
C12 N1 C1 105.8(5) . . ?
C12 N1 Zn1 117.5(4) . . ?
C1 N1 Zn1 133.6(4) . . ?
C25 C24 C26 120.6(5) . 3_756 ?
C25 C24 C23 116.6(5) . . ?
C26 C24 C23 122.4(5) 3_756 . ?
O4 C23 O3 124.1(5) . . ?
O4 C23 C24 119.6(5) . . ?
O3 C23 C24 116.3(6) . . ?
C28 C27 C32 118.2(6) . . ?
C28 C27 C26 120.7(6) . . ?
C32 C27 C26 121.0(6) . . ?
C13 O1 Zn1 125.8(7) . . ?
N1 C12 N2 111.6(6) . . ?
N1 C12 H12 124.2 . . ?
N2 C12 H12 124.2 . . ?
C11 C7 C6 120.3(6) . . ?
C11 C7 N3 119.4(5) . . ?
C6 C7 N3 120.3(5) . . ?
N4 C8 N3 111.7(5) . . ?
N4 C8 H8 124.1 . . ?
N3 C8 H8 124.1 . . ?
C25 C26 C24 116.6(5) . 3_756 ?
C25 C26 C27 120.1(5) . . ?
C24 C26 C27 123.3(5) 3_756 . ?
C24 C25 C26 122.8(5) . . ?
C24 C25 H25 118.6 . . ?
C26 C25 H25 118.6 . . ?
C3 C11 C7 119.0(6) . . ?
C3 C11 H11 120.5 . . ?
C7 C11 H11 120.5 . . ?
C11 C3 C4 121.4(6) . . ?
C11 C3 N2 118.8(5) . . ?
C4 C3 N2 119.7(6) . . ?
C5 C6 C7 119.2(6) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C31 C32 C27 119.7(7) . . ?
C31 C32 H32 120.2 . . ?
C27 C32 H32 120.2 . . ?
C10 C9 N4 109.6(6) . . ?
C10 C9 H9 125.2 . . ?
N4 C9 H9 125.2 . . ?
C9 C10 N3 106.4(5) . . ?
C9 C10 H10 126.8 . . ?
N3 C10 H10 126.8 . . ?
C6 C5 C4 122.0(6) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C27 C28 C29 121.3(8) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C5 C4 C3 118.0(7) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
C2 C1 N1 109.1(6) . . ?
C2 C1 H1 125.4 . . ?
N1 C1 H1 125.4 . . ?
C30 C31 C32 120.6(8) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C1 C2 N2 106.9(6) . . ?
C1 C2 H2 126.6 . . ?
N2 C2 H2 126.6 . . ?
C14 C16 C15 118.3(10) . 3_666 ?
C14 C16 C17 124.6(9) . . ?
C15 C16 C17 117.1(11) 3_666 . ?
C16 C14 C15 119.8(9) . . ?
C16 C14 C13 122.2(10) . . ?
C15 C14 C13 117.5(11) . . ?
C22 C17 C18 117.1(12) . . ?
C22 C17 C16 121.1(11) . . ?
C18 C17 C16 121.8(13) . . ?
C30 C29 C28 120.4(9) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 119.8(7) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C14 C15 C16 121.8(11) . 3_666 ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 3_666 . ?
C17 C22 C21 121.4(14) . . ?
C17 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
O1 C13 O2 118.7(9) . . ?
O1 C13 C14 118.5(9) . . ?
O2 C13 C14 119.7(9) . . ?
C17 C18 C19 119.4(16) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C19 C20 C21 120(2) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 120.1(19) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C20 C19 C18 122.3(18) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?

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
Zn1 O3 C23 O4 -10.4(9) . . . . ?
Zn1 O3 C23 C24 168.8(4) . . . . ?
C25 C24 C23 O4 56.4(9) . . . . ?
C26 C24 C23 O4 -131.0(8) 3_756 . . . ?
C25 C24 C23 O3 -122.8(6) . . . . ?
C26 C24 C23 O3 49.8(9) 3_756 . . . ?
C1 N1 C12 N2 1.9(8) . . . . ?
Zn1 N1 C12 N2 -160.8(4) . . . . ?
C2 N2 C12 N1 -2.8(8) . . . . ?
C3 N2 C12 N1 177.5(6) . . . . ?
C8 N3 C7 C11 -139.0(6) . . . . ?
C10 N3 C7 C11 39.0(9) . . . . ?
C8 N3 C7 C6 39.8(9) . . . . ?
C10 N3 C7 C6 -142.1(7) . . . . ?
C9 N4 C8 N3 0.0(7) . . . . ?
Zn1 N4 C8 N3 -172.9(4) 2 . . . ?
C10 N3 C8 N4 0.7(7) . . . . ?
C7 N3 C8 N4 179.1(5) . . . . ?
C28 C27 C26 C25 -39.5(8) . . . . ?
C32 C27 C26 C25 138.2(6) . . . . ?
C28 C27 C26 C24 141.9(6) . . . 3_756 ?
C32 C27 C26 C24 -40.5(8) . . . 3_756 ?
C26 C24 C25 C26 1.3(10) 3_756 . . . ?
C23 C24 C25 C26 174.1(6) . . . . ?
C24 C26 C25 C24 -1.3(10) 3_756 . . . ?
C27 C26 C25 C24 180.0(6) . . . . ?
C6 C7 C11 C3 -1.9(9) . . . . ?
N3 C7 C11 C3 177.0(6) . . . . ?
C7 C11 C3 C4 1.2(10) . . . . ?
C7 C11 C3 N2 -176.4(6) . . . . ?
C12 N2 C3 C11 23.4(9) . . . . ?
C2 N2 C3 C11 -156.2(7) . . . . ?
C12 N2 C3 C4 -154.2(6) . . . . ?
C2 N2 C3 C4 26.2(11) . . . . ?
C11 C7 C6 C5 1.5(10) . . . . ?
N3 C7 C6 C5 -177.3(6) . . . . ?
C28 C27 C32 C31 -1.1(9) . . . . ?
C26 C27 C32 C31 -178.8(6) . . . . ?
C8 N4 C9 C10 -0.8(8) . . . . ?
Zn1 N4 C9 C10 171.6(5) 2 . . . ?
N4 C9 C10 N3 1.2(8) . . . . ?
C8 N3 C10 C9 -1.2(7) . . . . ?
C7 N3 C10 C9 -179.6(6) . . . . ?
C7 C6 C5 C4 -0.5(11) . . . . ?
C32 C27 C28 C29 0.9(10) . . . . ?
C26 C27 C28 C29 178.6(6) . . . . ?
C6 C5 C4 C3 -0.2(11) . . . . ?
C11 C3 C4 C5 -0.2(10) . . . . ?
N2 C3 C4 C5 177.4(6) . . . . ?
C12 N1 C1 C2 -0.3(8) . . . . ?
Zn1 N1 C1 C2 158.4(5) . . . . ?
C27 C32 C31 C30 0.0(11) . . . . ?
N1 C1 C2 N2 -1.4(9) . . . . ?
C12 N2 C2 C1 2.5(8) . . . . ?
C3 N2 C2 C1 -177.8(6) . . . . ?
C15 C16 C14 C15 -0.5(18) 3_666 . . . ?
C17 C16 C14 C15 -178.7(10) . . . . ?
C15 C16 C14 C13 171.3(10) 3_666 . . . ?
C17 C16 C14 C13 -7.0(18) . . . . ?
C14 C16 C17 C22 122.4(13) . . . . ?
C15 C16 C17 C22 -55.8(13) 3_666 . . . ?
C14 C16 C17 C18 -61.5(15) . . . . ?
C15 C16 C17 C18 120.3(12) 3_666 . . . ?
C27 C28 C29 C30 0.3(12) . . . . ?
C28 C29 C30 C31 -1.4(13) . . . . ?
C32 C31 C30 C29 1.2(13) . . . . ?
C16 C14 C15 C16 0.5(19) . . . 3_666 ?
C13 C14 C15 C16 -171.6(10) . . . 3_666 ?
C18 C17 C22 C21 3.8(15) . . . . ?
C16 C17 C22 C21 -179.9(9) . . . . ?
Zn1 O1 C13 O2 -3(2) . . . . ?
Zn1 O1 C13 C14 156.9(9) . . . . ?
C16 C14 C13 O1 -125.2(14) . . . . ?
C15 C14 C13 O1 46.7(18) . . . . ?
C16 C14 C13 O2 34.9(18) . . . . ?
C15 C14 C13 O2 -153.2(12) . . . . ?
C22 C17 C18 C19 -2.5(17) . . . . ?
C16 C17 C18 C19 -178.8(12) . . . . ?
C19 C20 C21 C22 0(3) . . . . ?
C17 C22 C21 C20 -2(2) . . . . ?
C21 C20 C19 C18 2(3) . . . . ?
C17 C18 C19 C20 0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12 O2 0.93 2.18 2.942(9) 138.6 .
C6 H6 O3 0.93 2.61 3.157(7) 118.2 4_565
C10 H10 O4 0.93 2.37 3.225(8) 153.4 2_655

_refine_diff_density_max         1.148
_refine_diff_density_min         -1.616
_refine_diff_density_rms         0.087



####################################################################### 
# 
# 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_X-dmp-1-Cd-Gamma-298K
_database_code_depnum_ccdc_archive 'CCDC 2179846'
loop_
_audit_author_name
_audit_author_address
'Varvara Nikolayenko'
;University of Limerick
Ireland
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_X-dmp-1-Cd-Gamma-298K 
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         12 Report
RESPONSE: The authors acknowledge the A level alert. This arises from one of the dpt linkers being disordered over two positions with site occupancies of 0.58:0.42.  Despite the two very clear positions, additional residual electron density is observed but could not be modelled. As the linker is moving both components of disorder have been intentionally left isotropic. One of the dpt linkers is disordered over two positions with site occupancies of 0.58:0.42.  Despite the two very clear positions, additional residual electron density is observed but could not be modelled. As the linker is moving both components of disorder have been intentionally left isotropic. 
;
# Added during the CSD deposition process: Friday 17 June 2022 01:44 PM
# end Validation Reply Form



_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            X-dmp-1-Cd-Gamma-298K
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 Cd N4 O4 [+ solvent]'
_chemical_formula_sum            'C32 H22 Cd N4 O4'
_chemical_formula_weight         638.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.8420(9)
_cell_length_b                   15.4247(14)
_cell_length_c                   23.677(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.756(3)
_cell_angle_gamma                90
_cell_volume                     3561.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.3675
_cell_measurement_theta_max      23.273

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   0.6491
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.211
_exptl_absorpt_coefficient_mu    0.648
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS,2016
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63724
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.151
_diffrn_reflns_theta_max         28.365
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8906
_reflns_number_gt                5612
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0969P)²+17.0307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8906
_refine_ls_number_parameters     319
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1420
_refine_ls_R_factor_gt           0.0926
_refine_ls_wR_factor_ref         0.2592
_refine_ls_wR_factor_gt          0.2326
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.59410(6) 0.70182(3) 0.37802(2) 0.0515(2) Uani 1 1 d . . . . .
O4 O 0.6822(5) 0.5901(4) 0.4313(2) 0.0596(14) Uani 1 1 d . . . . .
N3 N 0.2528(6) 1.0210(4) 0.1226(3) 0.0526(16) Uani 1 1 d . . . . .
N4 N 0.1091(7) 1.1314(4) 0.1255(3) 0.0583(17) Uani 1 1 d . . . . .
N2 N 0.5151(7) 0.7718(4) 0.2000(3) 0.0561(16) Uani 1 1 d . . . . .
C24 C 0.9091(7) 0.5412(4) 0.4587(3) 0.0441(16) Uani 1 1 d . . . . .
C25 C 0.8857(7) 0.4551(5) 0.4710(3) 0.0455(16) Uani 1 1 d . . . . .
O3 O 0.8413(6) 0.6422(5) 0.3843(3) 0.088(2) Uani 1 1 d . . . . .
C23 C 0.8024(8) 0.5941(5) 0.4210(3) 0.0515(19) Uani 1 1 d . . . . .
O1 O 0.4673(9) 0.8418(6) 0.3810(4) 0.103(2) Uiso 1 1 d . . . . .
N1 N 0.5953(7) 0.7284(4) 0.2854(3) 0.0609(18) Uani 1 1 d . . . . .
O2 O 0.6211(8) 0.7980(5) 0.4470(3) 0.091(2) Uiso 1 1 d . . . . .
C10 C 0.3299(9) 1.0944(5) 0.1371(4) 0.063(2) Uani 1 1 d . . . . .
H10 H 0.425019 1.097457 0.144491 0.075 Uiso 1 1 calc R U . . .
C12 C 0.5023(9) 0.7776(5) 0.2558(3) 0.055(2) Uani 1 1 d . . . . .
H12 H 0.437678 0.811109 0.271060 0.066 Uiso 1 1 calc R U . . .
C32 C 0.9798(7) 0.4147(5) 0.5127(3) 0.0478(17) Uani 1 1 d . . . . .
H32 H 0.967057 0.356715 0.521347 0.057 Uiso 1 1 calc R U . . .
C7 C 0.2986(8) 0.9357(5) 0.1161(3) 0.0500(17) Uani 1 1 d . . . . .
C26 C 0.7702(7) 0.4038(5) 0.4403(4) 0.0526(19) Uani 1 1 d . . . . .
C14 C 0.5167(8) 0.9318(5) 0.4628(3) 0.0548(18) Uiso 1 1 d . . . . .
C11 C 0.3854(8) 0.8983(5) 0.1601(3) 0.0520(18) Uani 1 1 d . . . . .
H11 H 0.415037 0.929684 0.193010 0.062 Uiso 1 1 calc R U . . .
C8 C 0.1206(8) 1.0470(5) 0.1160(3) 0.0535(19) Uani 1 1 d . . . . .
H8 H 0.046420 1.010239 0.106049 0.064 Uiso 1 1 calc R U . . .
C9 C 0.2415(9) 1.1605(6) 0.1387(4) 0.065(2) Uani 1 1 d . . . . .
H9 H 0.266393 1.217597 0.147371 0.078 Uiso 1 1 calc R U . . .
C3 C 0.4272(9) 0.8141(6) 0.1547(3) 0.058(2) Uani 1 1 d . . . . .
C6 C 0.2521(8) 0.8898(6) 0.0673(3) 0.058(2) Uani 1 1 d . . . . .
H6 H 0.192169 0.915334 0.038337 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3794(10) 0.7653(6) 0.1057(4) 0.065(2) Uani 1 1 d . . . . .
H4 H 0.403976 0.707392 0.102845 0.078 Uiso 1 1 calc R U . . .
C13 C 0.5390(9) 0.8545(5) 0.4271(4) 0.0579(19) Uiso 1 1 d . . . . .
C31 C 0.6902(9) 0.3548(7) 0.4706(5) 0.077(3) Uani 1 1 d . . . . .
H31 H 0.708594 0.353300 0.510134 0.092 Uiso 1 1 calc R U . . .
C5 C 0.2955(10) 0.8055(6) 0.0621(3) 0.067(2) Uani 1 1 d . . . . .
H5 H 0.267570 0.775165 0.028596 0.080 Uiso 1 1 calc R U . . .
C27 C 0.7416(10) 0.4063(6) 0.3825(4) 0.072(3) Uani 1 1 d . . . . .
H27 H 0.796055 0.440216 0.362027 0.087 Uiso 1 1 calc R U . . .
C2 C 0.6224(11) 0.7167(7) 0.1946(4) 0.079(3) Uani 1 1 d . . . . .
H2 H 0.655488 0.700205 0.161174 0.095 Uiso 1 1 calc R U . . .
C1 C 0.6691(11) 0.6919(7) 0.2480(4) 0.085(3) Uani 1 1 d . . . . .
H1 H 0.742570 0.654488 0.257804 0.102 Uiso 1 1 calc R U . . .
C15 C 0.5897(15) 0.9330(8) 0.5178(5) 0.041(3) Uiso 0.582(10) 1 d . . P A 1
H15 H 0.650636 0.888115 0.528650 0.049 Uiso 0.582(10) 1 calc R U P A 1
C29 C 0.5554(13) 0.3090(9) 0.3841(7) 0.116(5) Uani 1 1 d . . . . .
H29 H 0.484491 0.275668 0.365257 0.139 Uiso 1 1 calc R U . . .
C30 C 0.5809(12) 0.3068(8) 0.4428(7) 0.112(5) Uani 1 1 d . . . . .
H30 H 0.525942 0.273798 0.463529 0.134 Uiso 1 1 calc R U . . .
C28 C 0.6331(12) 0.3596(9) 0.3529(6) 0.097(4) Uani 1 1 d . . . . .
H28 H 0.614002 0.362636 0.313406 0.117 Uiso 1 1 calc R U . . .
C16 C 0.5751(14) 0.9976(8) 0.5563(5) 0.041(3) Uiso 0.582(10) 1 d . . P A 1
C17 C 0.6464(12) 0.9860(7) 0.6155(4) 0.049(3) Uiso 0.582(10) 1 d G . P A 1
C18 C 0.6099(14) 0.9192(8) 0.6499(6) 0.108(7) Uiso 0.582(10) 1 d G . P A 1
H18 H 0.532436 0.885912 0.638126 0.130 Uiso 0.582(10) 1 calc R U P A 1
C19 C 0.6892(19) 0.9021(10) 0.7018(6) 0.139(10) Uiso 0.582(10) 1 d G . P A 1
H19 H 0.664784 0.857416 0.724829 0.166 Uiso 0.582(10) 1 calc R U P A 1
C20 C 0.8049(18) 0.9519(12) 0.7194(5) 0.113(7) Uiso 0.582(10) 1 d G . P A 1
H20 H 0.857994 0.940449 0.754171 0.136 Uiso 0.582(10) 1 calc R U P A 1
C21 C 0.8414(15) 1.0187(12) 0.6850(7) 0.226(19) Uiso 0.582(10) 1 d G . P A 1
H21 H 0.918857 1.051978 0.696810 0.271 Uiso 0.582(10) 1 calc R U P A 1
C22 C 0.7621(15) 1.0358(9) 0.6331(6) 0.142(10) Uiso 0.582(10) 1 d G . P A 1
H22 H 0.786511 1.080475 0.610106 0.170 Uiso 0.582(10) 1 calc R U P A 1
C17A C 0.451(3) 0.983(2) 0.6195(8) 0.166(18) Uiso 0.418(10) 1 d DG . P A 2
C18A C 0.552(3) 0.9363(18) 0.6531(13) 0.117(12) Uiso 0.418(10) 1 d G . P A 2
H18A H 0.624862 0.912610 0.636812 0.140 Uiso 0.418(10) 1 calc R U P A 2
C19A C 0.546(3) 0.9254(19) 0.7109(12) 0.18(2) Uiso 0.418(10) 1 d G . P A 2
H19A H 0.614056 0.894444 0.733372 0.222 Uiso 0.418(10) 1 calc R U P A 2
C20A C 0.438(4) 0.961(2) 0.7352(8) 0.23(3) Uiso 0.418(10) 1 d G . P A 2
H20A H 0.433257 0.953622 0.773921 0.278 Uiso 0.418(10) 1 calc R U P A 2
C21A C 0.336(3) 1.0072(19) 0.7017(12) 0.126(12) Uiso 0.418(10) 1 d G . P A 2
H21A H 0.263262 1.030965 0.717909 0.151 Uiso 0.418(10) 1 calc R U P A 2
C22A C 0.342(3) 1.0181(19) 0.6438(11) 0.23(3) Uiso 0.418(10) 1 d G . P A 2
H22A H 0.274066 1.049131 0.621349 0.274 Uiso 0.418(10) 1 calc R U P A 2
C15A C 0.528(2) 0.9223(14) 0.5226(9) 0.056(5) Uiso 0.418(10) 1 d . . P A 2
H15A H 0.553090 0.868104 0.537738 0.067 Uiso 0.418(10) 1 calc R U P A 2
C16A C 0.504(3) 0.9890(15) 0.5614(8) 0.066(6) Uiso 0.418(10) 1 d D . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.195(8) . ?
Cd1 N1 2.234(7) . ?
Cd1 O4 2.239(5) . ?
Cd1 N4 2.267(7) 2_545 ?
Cd1 O1 2.499(9) . ?
Cd1 O3 2.587(6) . ?
O4 C23 1.241(10) . ?
N3 C8 1.350(10) . ?
N3 C10 1.380(10) . ?
N3 C7 1.406(10) . ?
N4 C8 1.328(10) . ?
N4 C9 1.374(10) . ?
N2 C12 1.347(10) . ?
N2 C2 1.375(11) . ?
N2 C3 1.440(10) . ?
C24 C25 1.385(10) . ?
C24 C32 1.385(10) 3_766 ?
C24 C23 1.522(8) . ?
C25 C32 1.404(9) . ?
C25 C26 1.491(10) . ?
O3 C23 1.241(10) . ?
O1 C13 1.233(11) . ?
N1 C12 1.315(9) . ?
N1 C1 1.342(12) . ?
O2 C13 1.238(10) . ?
C10 C9 1.344(12) . ?
C10 H10 0.9300 . ?
C12 H12 0.9300 . ?
C32 H32 0.9300 . ?
C7 C6 1.378(10) . ?
C7 C11 1.382(10) . ?
C26 C27 1.361(12) . ?
C26 C31 1.363(13) . ?
C14 C16A 1.35(2) 3_676 ?
C14 C15 1.399(14) . ?
C14 C15A 1.41(2) . ?
C14 C16 1.447(14) 3_676 ?
C14 C13 1.495(11) . ?
C11 C3 1.373(11) . ?
C11 H11 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C3 C4 1.410(12) . ?
C6 C5 1.380(12) . ?
C6 H6 0.9300 . ?
C4 C5 1.379(12) . ?
C4 H4 0.9300 . ?
C31 C30 1.396(14) . ?
C31 H31 0.9300 . ?
C5 H5 0.9300 . ?
C27 C28 1.396(14) . ?
C27 H27 0.9300 . ?
C2 C1 1.342(13) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C15 C16 1.371(17) . ?
C15 H15 0.9300 . ?
C29 C28 1.38(2) . ?
C29 C30 1.38(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C28 H28 0.9300 . ?
C16 C17 1.492(14) . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18 0.9300 . ?
C19 C20 1.3900 . ?
C19 H19 0.9300 . ?
C20 C21 1.3900 . ?
C20 H20 0.9300 . ?
C21 C22 1.3900 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C17A C18A 1.3900 . ?
C17A C22A 1.3900 . ?
C17A C16A 1.541(2) . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9300 . ?
C19A C20A 1.3900 . ?
C19A H19A 0.9300 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9300 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9300 . ?
C22A H22A 0.9300 . ?
C15A C16A 1.42(3) . ?
C15A H15A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 N1 126.2(3) . . ?
O2 Cd1 O4 95.9(3) . . ?
N1 Cd1 O4 129.9(2) . . ?
O2 Cd1 N4 111.7(3) . 2_545 ?
N1 Cd1 N4 100.0(3) . 2_545 ?
O4 Cd1 N4 85.7(2) . 2_545 ?
O2 Cd1 O1 53.6(3) . . ?
N1 Cd1 O1 86.5(3) . . ?
O4 Cd1 O1 143.6(2) . . ?
N4 Cd1 O1 88.5(3) 2_545 . ?
O2 Cd1 O3 100.3(3) . . ?
N1 Cd1 O3 89.5(2) . . ?
O4 Cd1 O3 53.5(2) . . ?
N4 Cd1 O3 130.5(2) 2_545 . ?
O1 Cd1 O3 140.8(3) . . ?
C23 O4 Cd1 99.1(5) . . ?
C8 N3 C10 105.9(7) . . ?
C8 N3 C7 125.8(6) . . ?
C10 N3 C7 128.4(7) . . ?
C8 N4 C9 104.9(7) . . ?
C8 N4 Cd1 124.0(5) . 2 ?
C9 N4 Cd1 131.1(6) . 2 ?
C12 N2 C2 107.9(7) . . ?
C12 N2 C3 125.0(7) . . ?
C2 N2 C3 127.0(7) . . ?
C25 C24 C32 120.7(6) . 3_766 ?
C25 C24 C23 121.1(6) . . ?
C32 C24 C23 117.4(6) 3_766 . ?
C24 C25 C32 117.4(6) . . ?
C24 C25 C26 122.9(6) . . ?
C32 C25 C26 119.6(7) . . ?
C23 O3 Cd1 82.8(5) . . ?
O4 C23 O3 124.0(6) . . ?
O4 C23 C24 117.3(7) . . ?
O3 C23 C24 118.5(7) . . ?
C13 O1 Cd1 86.2(6) . . ?
C12 N1 C1 106.9(7) . . ?
C12 N1 Cd1 122.2(6) . . ?
C1 N1 Cd1 130.2(6) . . ?
C13 O2 Cd1 100.7(6) . . ?
C9 C10 N3 107.0(7) . . ?
C9 C10 H10 126.5 . . ?
N3 C10 H10 126.5 . . ?
N1 C12 N2 109.5(7) . . ?
N1 C12 H12 125.3 . . ?
N2 C12 H12 125.3 . . ?
C24 C32 C25 121.9(7) 3_766 . ?
C24 C32 H32 119.1 3_766 . ?
C25 C32 H32 119.1 . . ?
C6 C7 C11 121.3(8) . . ?
C6 C7 N3 119.8(7) . . ?
C11 C7 N3 118.8(7) . . ?
C27 C26 C31 119.3(8) . . ?
C27 C26 C25 121.1(8) . . ?
C31 C26 C25 119.6(8) . . ?
C16A C14 C15A 120.3(13) 3_676 . ?
C15 C14 C16 120.0(9) . 3_676 ?
C16A C14 C13 120.4(10) 3_676 . ?
C15 C14 C13 116.1(8) . . ?
C15A C14 C13 119.1(11) . . ?
C16 C14 C13 123.8(8) 3_676 . ?
C3 C11 C7 119.1(7) . . ?
C3 C11 H11 120.4 . . ?
C7 C11 H11 120.4 . . ?
N4 C8 N3 112.1(7) . . ?
N4 C8 H8 124.0 . . ?
N3 C8 H8 124.0 . . ?
C10 C9 N4 110.1(8) . . ?
C10 C9 H9 124.9 . . ?
N4 C9 H9 124.9 . . ?
C11 C3 C4 120.7(7) . . ?
C11 C3 N2 121.1(7) . . ?
C4 C3 N2 118.1(8) . . ?
C7 C6 C5 119.2(7) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C5 C4 C3 118.4(9) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
O1 C13 O2 119.4(9) . . ?
O1 C13 C14 121.1(8) . . ?
O2 C13 C14 119.0(8) . . ?
C26 C31 C30 120.6(11) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C4 C5 C6 121.2(8) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C26 C27 C28 122.0(11) . . ?
C26 C27 H27 119.0 . . ?
C28 C27 H27 119.0 . . ?
C1 C2 N2 104.9(8) . . ?
C1 C2 H2 127.5 . . ?
N2 C2 H2 127.5 . . ?
C2 C1 N1 110.8(8) . . ?
C2 C1 H1 124.6 . . ?
N1 C1 H1 124.6 . . ?
C16 C15 C14 122.8(11) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
C28 C29 C30 121.0(11) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C31 119.1(13) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
C29 C28 C27 117.9(12) . . ?
C29 C28 H28 121.1 . . ?
C27 C28 H28 121.1 . . ?
C15 C16 C14 117.1(10) . 3_676 ?
C15 C16 C17 117.4(11) . . ?
C14 C16 C17 125.3(10) 3_676 . ?
C18 C17 C22 120.0 . . ?
C18 C17 C16 120.9(10) . . ?
C22 C17 C16 118.5(10) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C18A C17A C22A 120.0 . . ?
C18A C17A C16A 104(2) . . ?
C22A C17A C16A 136(2) . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C20A C19A C18A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A C17A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C17A C22A H22A 120.0 . . ?
C16A C15A C14 125.1(18) . . ?
C16A C15A H15A 117.4 . . ?
C14 C15A H15A 117.4 . . ?
C14 C16A C15A 114.1(15) 3_676 . ?
C14 C16A C17A 112.7(19) 3_676 . ?
C15A C16A C17A 130(2) . . ?

_refine_diff_density_max         1.554
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.128




####################################################################### 
# 
# 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_X-dmp-1-Cd-Beta-298K
_database_code_depnum_ccdc_archive 'CCDC 2179844'
loop_
_audit_author_name
_audit_author_address
'Varvara Nikolayenko'
;University of Limerick
Ireland
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            X-dmp-1-Cd-Beta-298K
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 Cd N4 O4'
_chemical_formula_sum            'C32 H22 Cd N4 O4'
_chemical_formula_weight         638.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.7500(11)
_cell_length_b                   15.2055(17)
_cell_length_c                   19.918(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.170(3)
_cell_angle_gamma                90
_cell_volume                     2935.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.6085
_cell_measurement_theta_max      27.824

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   0.6386
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.329
_exptl_crystal_size_mid          0.303
_exptl_crystal_size_min          0.191
_exptl_absorpt_coefficient_mu    0.786
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS,2016
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78810
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.870
_diffrn_reflns_theta_max         28.615
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7350
_reflns_number_gt                5291
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0574P)²+14.6728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7350
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1907
_refine_ls_wR_factor_gt          0.1755
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.58827(5) 0.67241(3) 0.61924(2) 0.04702(16) Uani 1 1 d . . . . .
O3 O 0.6716(5) 0.5663(3) 0.5536(3) 0.0626(13) Uani 1 1 d . . . . .
N3 N 0.2026(5) 0.9516(3) 0.8763(3) 0.0493(12) Uani 1 1 d . . . . .
N2 N 0.4396(6) 0.6897(3) 0.8115(3) 0.0518(13) Uani 1 1 d . . . . .
O4 O 0.8233(6) 0.6523(4) 0.6065(4) 0.091(2) Uani 1 1 d . . . . .
O2 O 0.4880(7) 0.7790(4) 0.5580(4) 0.0910(13) Uani 1 1 d . . . . .
N4 N 0.1044(6) 1.0818(4) 0.8857(3) 0.0610(15) Uani 1 1 d . . . . .
N1 N 0.5743(6) 0.6647(4) 0.7316(3) 0.0594(15) Uani 1 1 d . . . . .
C32 C 1.0118(6) 0.4098(4) 0.5010(3) 0.0491(14) Uani 1 1 d . . . . .
H32 H 1.019340 0.348846 0.501061 0.059 Uiso 1 1 calc R U . . .
C24 C 0.9032(6) 0.5408(4) 0.5359(3) 0.0486(14) Uani 1 1 d . . . . .
C22 C 0.3687(7) 1.0313(4) 0.4806(4) 0.0552(16) Uani 1 1 d . . . . .
H22 H 0.280418 1.052139 0.466824 0.066 Uiso 1 1 calc R U . . .
C15 C 0.3852(7) 0.9603(4) 0.5273(4) 0.0543(16) Uani 1 1 d . . . . .
C23 C 0.7908(7) 0.5891(4) 0.5678(3) 0.0511(15) Uani 1 1 d . . . . .
C25 C 0.9141(6) 0.4500(4) 0.5386(3) 0.0501(15) Uani 1 1 d . . . . .
C11 C 0.3223(7) 0.8202(4) 0.8461(3) 0.0499(14) Uani 1 1 d . . . . .
H11 H 0.379184 0.854427 0.822036 0.060 Uiso 1 1 calc R U . . .
C14 C 0.5194(7) 0.9298(4) 0.5449(4) 0.0514(15) Uani 1 1 d . . . . .
C3 C 0.3376(7) 0.7292(4) 0.8484(3) 0.0502(15) Uani 1 1 d . . . . .
C7 C 0.2223(7) 0.8591(4) 0.8798(3) 0.0483(14) Uani 1 1 d . . . . .
C26 C 0.8338(7) 0.3933(4) 0.5815(4) 0.0553(17) Uani 1 1 d . . . . .
C16 C 0.2636(8) 0.9241(4) 0.5570(4) 0.0600(18) Uani 1 1 d . . . . .
C8 C 0.0937(7) 0.9962(4) 0.8959(4) 0.0565(16) Uani 1 1 d . . . . .
H8 H 0.020178 0.969915 0.914262 0.068 Uiso 1 1 calc R U . . .
C6 C 0.1377(8) 0.8083(5) 0.9153(4) 0.0629(19) Uani 1 1 d . . . . .
H6 H 0.069655 0.834610 0.937862 0.075 Uiso 1 1 calc R U . . .
O1 O 0.6293(7) 0.8407(4) 0.6332(4) 0.0910(13) Uani 1 1 d . . . . .
C13 C 0.5463(12) 0.8438(6) 0.5827(6) 0.0910(13) Uani 1 1 d . . . . .
C27 C 0.8227(8) 0.4174(5) 0.6491(4) 0.065(2) Uani 1 1 d . . . . .
H27 H 0.860663 0.469949 0.666157 0.078 Uiso 1 1 calc R U . . .
C12 C 0.4884(7) 0.7212(4) 0.7557(4) 0.0540(16) Uani 1 1 d . . . . .
H12 H 0.464968 0.775637 0.736474 0.065 Uiso 1 1 calc R U . . .
C10 C 0.2906(7) 1.0155(5) 0.8564(4) 0.0649(19) Uani 1 1 d . . . . .
H10 H 0.377564 1.006021 0.842666 0.078 Uiso 1 1 calc R U . . .
C4 C 0.2521(10) 0.6784(5) 0.8822(4) 0.074(2) Uani 1 1 d . . . . .
H4 H 0.259474 0.617452 0.881623 0.089 Uiso 1 1 calc R U . . .
C28 C 0.7549(9) 0.3621(7) 0.6896(5) 0.081(3) Uani 1 1 d . . . . .
H28 H 0.747303 0.377856 0.734209 0.097 Uiso 1 1 calc R U . . .
C1 C 0.5793(8) 0.5941(5) 0.7738(4) 0.068(2) Uani 1 1 d . . . . .
H1 H 0.630962 0.543663 0.768610 0.082 Uiso 1 1 calc R U . . .
C5 C 0.1549(9) 0.7185(5) 0.9172(5) 0.079(3) Uani 1 1 d . . . . .
H5 H 0.100197 0.684410 0.942466 0.094 Uiso 1 1 calc R U . . .
C9 C 0.2290(8) 1.0930(5) 0.8605(5) 0.069(2) Uani 1 1 d . . . . .
H9 H 0.264774 1.146571 0.848190 0.083 Uiso 1 1 calc R U . . .
C2 C 0.5006(9) 0.6068(5) 0.8234(4) 0.069(2) Uani 1 1 d . . . . .
H2 H 0.488429 0.568582 0.858750 0.083 Uiso 1 1 calc R U . . .
C31 C 0.7775(8) 0.3154(5) 0.5580(5) 0.070(2) Uani 1 1 d . . . . .
H31 H 0.785634 0.298546 0.513743 0.084 Uiso 1 1 calc R U . . .
C17 C 0.2631(10) 0.9110(6) 0.6252(5) 0.079(2) Uani 1 1 d . . . . .
H17 H 0.342923 0.924196 0.653256 0.095 Uiso 1 1 calc R U . . .
C21 C 0.1443(8) 0.9032(6) 0.5178(5) 0.073(2) Uani 1 1 d . . . . .
H21 H 0.137739 0.915179 0.471757 0.088 Uiso 1 1 calc R U . . .
C29 C 0.6984(10) 0.2842(8) 0.6649(6) 0.100(4) Uani 1 1 d . . . . .
H29 H 0.653411 0.247215 0.692570 0.120 Uiso 1 1 calc R U . . .
C30 C 0.7089(10) 0.2614(6) 0.5988(6) 0.089(3) Uani 1 1 d . . . . .
H30 H 0.669556 0.209246 0.581599 0.107 Uiso 1 1 calc R U . . .
C18 C 0.1536(12) 0.8801(8) 0.6539(6) 0.103(3) Uani 1 1 d . . . . .
H18 H 0.156602 0.875961 0.700658 0.123 Uiso 1 1 calc R U . . .
C19 C 0.0355(13) 0.8543(8) 0.6126(9) 0.123(5) Uani 1 1 d . . . . .
H19 H -0.040399 0.830415 0.630582 0.147 Uiso 1 1 calc R U . . .
C20 C 0.0363(10) 0.8660(7) 0.5432(7) 0.098(3) Uani 1 1 d . . . . .
H20 H -0.039284 0.847740 0.514063 0.117 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O2 2.194(6) . ?
Cd1 N1 2.260(6) . ?
Cd1 O3 2.281(5) . ?
Cd1 N4 2.323(6) 2_546 ?
Cd1 O4 2.352(5) . ?
Cd1 O1 2.601(6) . ?
O3 C23 1.217(8) . ?
N3 C8 1.352(8) . ?
N3 C10 1.382(9) . ?
N3 C7 1.421(8) . ?
N2 C12 1.344(8) . ?
N2 C2 1.403(9) . ?
N2 C3 1.430(8) . ?
O4 C23 1.251(9) . ?
O2 C13 1.213(11) . ?
N4 C8 1.323(9) . ?
N4 C9 1.373(9) . ?
N1 C12 1.326(8) . ?
N1 C1 1.361(9) . ?
C32 C24 1.386(9) 3_766 ?
C32 C25 1.412(8) . ?
C32 H32 0.9300 . ?
C24 C25 1.386(9) . ?
C24 C23 1.515(8) . ?
C22 C14 1.384(9) 3_676 ?
C22 C15 1.424(9) . ?
C22 H22 0.9300 . ?
C15 C14 1.397(9) . ?
C15 C16 1.486(10) . ?
C25 C26 1.493(9) . ?
C11 C7 1.375(8) . ?
C11 C3 1.393(9) . ?
C11 H11 0.9300 . ?
C14 C13 1.518(10) . ?
C3 C4 1.366(10) . ?
C7 C6 1.380(9) . ?
C26 C31 1.367(11) . ?
C26 C27 1.410(10) . ?
C16 C21 1.368(11) . ?
C16 C17 1.374(12) . ?
C8 H8 0.9300 . ?
C6 C5 1.376(10) . ?
C6 H6 0.9300 . ?
O1 C13 1.224(12) . ?
C27 C28 1.383(11) . ?
C27 H27 0.9300 . ?
C12 H12 0.9300 . ?
C10 C9 1.328(10) . ?
C10 H10 0.9300 . ?
C4 C5 1.378(10) . ?
C4 H4 0.9300 . ?
C28 C29 1.376(15) . ?
C28 H28 0.9300 . ?
C1 C2 1.329(10) . ?
C1 H1 0.9300 . ?
C5 H5 0.9300 . ?
C9 H9 0.9300 . ?
C2 H2 0.9300 . ?
C31 C30 1.378(11) . ?
C31 H31 0.9300 . ?
C17 C18 1.349(13) . ?
C17 H17 0.9300 . ?
C21 C20 1.341(13) . ?
C21 H21 0.9300 . ?
C29 C30 1.375(16) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C18 C19 1.398(18) . ?
C18 H18 0.9300 . ?
C19 C20 1.394(17) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd1 N1 121.2(2) . . ?
O2 Cd1 O3 111.6(2) . . ?
N1 Cd1 O3 126.5(2) . . ?
O2 Cd1 N4 96.0(2) . 2_546 ?
N1 Cd1 N4 82.9(2) . 2_546 ?
O3 Cd1 N4 83.9(2) . 2_546 ?
O2 Cd1 O4 114.7(3) . . ?
N1 Cd1 O4 105.3(2) . . ?
O3 Cd1 O4 55.60(18) . . ?
N4 Cd1 O4 135.3(2) 2_546 . ?
O2 Cd1 O1 52.2(2) . . ?
N1 Cd1 O1 88.3(2) . . ?
O3 Cd1 O1 134.2(2) . . ?
N4 Cd1 O1 134.6(2) 2_546 . ?
O4 Cd1 O1 89.9(2) . . ?
C23 O3 Cd1 93.2(4) . . ?
C8 N3 C10 105.1(5) . . ?
C8 N3 C7 126.1(5) . . ?
C10 N3 C7 128.7(5) . . ?
C12 N2 C2 106.2(6) . . ?
C12 N2 C3 127.0(5) . . ?
C2 N2 C3 126.6(6) . . ?
C23 O4 Cd1 88.9(4) . . ?
C13 O2 Cd1 102.3(6) . . ?
C8 N4 C9 105.3(6) . . ?
C8 N4 Cd1 120.9(5) . 2_556 ?
C9 N4 Cd1 130.9(5) . 2_556 ?
C12 N1 C1 105.6(6) . . ?
C12 N1 Cd1 115.6(5) . . ?
C1 N1 Cd1 130.6(5) . . ?
C24 C32 C25 121.5(6) 3_766 . ?
C24 C32 H32 119.2 3_766 . ?
C25 C32 H32 119.2 . . ?
C32 C24 C25 120.8(5) 3_766 . ?
C32 C24 C23 117.4(5) 3_766 . ?
C25 C24 C23 121.5(6) . . ?
C14 C22 C15 121.7(6) 3_676 . ?
C14 C22 H22 119.2 3_676 . ?
C15 C22 H22 119.2 . . ?
C14 C15 C22 116.9(6) . . ?
C14 C15 C16 122.9(6) . . ?
C22 C15 C16 120.1(6) . . ?
O3 C23 O4 122.3(6) . . ?
O3 C23 C24 118.7(6) . . ?
O4 C23 C24 119.0(6) . . ?
C24 C25 C32 117.6(6) . . ?
C24 C25 C26 123.7(5) . . ?
C32 C25 C26 118.6(6) . . ?
C7 C11 C3 119.4(6) . . ?
C7 C11 H11 120.3 . . ?
C3 C11 H11 120.3 . . ?
C22 C14 C15 121.4(6) 3_676 . ?
C22 C14 C13 116.7(7) 3_676 . ?
C15 C14 C13 121.1(7) . . ?
C4 C3 C11 120.6(6) . . ?
C4 C3 N2 120.7(6) . . ?
C11 C3 N2 118.6(6) . . ?
C11 C7 C6 120.3(6) . . ?
C11 C7 N3 120.1(6) . . ?
C6 C7 N3 119.6(6) . . ?
C31 C26 C27 118.9(7) . . ?
C31 C26 C25 121.4(7) . . ?
C27 C26 C25 119.7(7) . . ?
C21 C16 C17 116.0(8) . . ?
C21 C16 C15 121.7(7) . . ?
C17 C16 C15 122.4(8) . . ?
N4 C8 N3 111.8(6) . . ?
N4 C8 H8 124.1 . . ?
N3 C8 H8 124.1 . . ?
C5 C6 C7 119.4(6) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C13 O1 Cd1 82.4(5) . . ?
O2 C13 O1 122.8(8) . . ?
O2 C13 C14 116.8(9) . . ?
O1 C13 C14 120.3(8) . . ?
C28 C27 C26 119.4(9) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
N1 C12 N2 111.2(6) . . ?
N1 C12 H12 124.4 . . ?
N2 C12 H12 124.4 . . ?
C9 C10 N3 107.9(6) . . ?
C9 C10 H10 126.1 . . ?
N3 C10 H10 126.1 . . ?
C3 C4 C5 119.3(7) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C29 C28 C27 120.8(9) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C2 C1 N1 111.1(6) . . ?
C2 C1 H1 124.4 . . ?
N1 C1 H1 124.4 . . ?
C6 C5 C4 121.0(7) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C10 C9 N4 109.7(7) . . ?
C10 C9 H9 125.2 . . ?
N4 C9 H9 125.2 . . ?
C1 C2 N2 105.8(7) . . ?
C1 C2 H2 127.1 . . ?
N2 C2 H2 127.1 . . ?
C26 C31 C30 121.2(9) . . ?
C26 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C18 C17 C16 123.9(10) . . ?
C18 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
C20 C21 C16 122.4(10) . . ?
C20 C21 H21 118.8 . . ?
C16 C21 H21 118.8 . . ?
C30 C29 C28 119.5(8) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 120.3(10) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C17 C18 C19 119.2(12) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C20 C19 C18 117.1(10) . . ?
C20 C19 H19 121.4 . . ?
C18 C19 H19 121.4 . . ?
C21 C20 C19 121.1(11) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C22 C15 C14 -1.8(11) 3_676 . . . ?
C14 C22 C15 C16 176.0(7) 3_676 . . . ?
Cd1 O3 C23 O4 -0.4(8) . . . . ?
Cd1 O3 C23 C24 -178.6(5) . . . . ?
Cd1 O4 C23 O3 0.4(8) . . . . ?
Cd1 O4 C23 C24 178.6(5) . . . . ?
C32 C24 C23 O3 122.6(7) 3_766 . . . ?
C25 C24 C23 O3 -52.1(10) . . . . ?
C32 C24 C23 O4 -55.7(10) 3_766 . . . ?
C25 C24 C23 O4 129.6(8) . . . . ?
C32 C24 C25 C32 -1.7(12) 3_766 . . . ?
C23 C24 C25 C32 172.9(6) . . . . ?
C32 C24 C25 C26 175.1(7) 3_766 . . . ?
C23 C24 C25 C26 -10.4(11) . . . . ?
C24 C32 C25 C24 1.7(12) 3_766 . . . ?
C24 C32 C25 C26 -175.2(7) 3_766 . . . ?
C22 C15 C14 C22 1.8(11) . . . 3_676 ?
C16 C15 C14 C22 -176.0(7) . . . 3_676 ?
C22 C15 C14 C13 -167.5(7) . . . . ?
C16 C15 C14 C13 14.7(11) . . . . ?
C7 C11 C3 C4 1.6(11) . . . . ?
C7 C11 C3 N2 178.3(6) . . . . ?
C12 N2 C3 C4 149.5(8) . . . . ?
C2 N2 C3 C4 -24.9(12) . . . . ?
C12 N2 C3 C11 -27.2(11) . . . . ?
C2 N2 C3 C11 158.4(7) . . . . ?
C3 C11 C7 C6 -0.1(11) . . . . ?
C3 C11 C7 N3 -178.1(6) . . . . ?
C8 N3 C7 C11 166.9(7) . . . . ?
C10 N3 C7 C11 -17.1(11) . . . . ?
C8 N3 C7 C6 -11.1(11) . . . . ?
C10 N3 C7 C6 164.9(8) . . . . ?
C24 C25 C26 C31 138.9(8) . . . . ?
C32 C25 C26 C31 -44.4(10) . . . . ?
C24 C25 C26 C27 -45.1(10) . . . . ?
C32 C25 C26 C27 131.6(7) . . . . ?
C14 C15 C16 C21 -134.1(8) . . . . ?
C22 C15 C16 C21 48.2(9) . . . . ?
C14 C15 C16 C17 47.0(10) . . . . ?
C22 C15 C16 C17 -130.7(8) . . . . ?
C9 N4 C8 N3 -2.2(9) . . . . ?
Cd1 N4 C8 N3 160.5(5) 2_556 . . . ?
C10 N3 C8 N4 3.8(9) . . . . ?
C7 N3 C8 N4 -179.4(7) . . . . ?
C11 C7 C6 C5 0.4(12) . . . . ?
N3 C7 C6 C5 178.4(8) . . . . ?
Cd1 O2 C13 O1 -5.7(14) . . . . ?
Cd1 O2 C13 C14 170.0(7) . . . . ?
Cd1 O1 C13 O2 4.8(12) . . . . ?
Cd1 O1 C13 C14 -170.8(10) . . . . ?
C22 C14 C13 O2 -115.9(10) 3_676 . . . ?
C15 C14 C13 O2 53.9(13) . . . . ?
C22 C14 C13 O1 60.0(13) 3_676 . . . ?
C15 C14 C13 O1 -130.2(10) . . . . ?
C31 C26 C27 C28 -0.3(10) . . . . ?
C25 C26 C27 C28 -176.4(6) . . . . ?
C1 N1 C12 N2 0.4(9) . . . . ?
Cd1 N1 C12 N2 152.5(5) . . . . ?
C2 N2 C12 N1 0.3(9) . . . . ?
C3 N2 C12 N1 -175.1(7) . . . . ?
C8 N3 C10 C9 -3.9(9) . . . . ?
C7 N3 C10 C9 179.4(7) . . . . ?
C11 C3 C4 C5 -3.4(13) . . . . ?
N2 C3 C4 C5 180.0(8) . . . . ?
C26 C27 C28 C29 0.0(12) . . . . ?
C12 N1 C1 C2 -1.0(10) . . . . ?
Cd1 N1 C1 C2 -147.3(6) . . . . ?
C7 C6 C5 C4 -2.3(15) . . . . ?
C3 C4 C5 C6 3.7(15) . . . . ?
N3 C10 C9 N4 2.8(10) . . . . ?
C8 N4 C9 C10 -0.4(10) . . . . ?
Cd1 N4 C9 C10 -160.6(6) 2_556 . . . ?
N1 C1 C2 N2 1.1(10) . . . . ?
C12 N2 C2 C1 -0.9(9) . . . . ?
C3 N2 C2 C1 174.5(7) . . . . ?
C27 C26 C31 C30 1.0(11) . . . . ?
C25 C26 C31 C30 177.0(7) . . . . ?
C21 C16 C17 C18 -0.5(13) . . . . ?
C15 C16 C17 C18 178.5(9) . . . . ?
C17 C16 C21 C20 -4.8(12) . . . . ?
C15 C16 C21 C20 176.3(8) . . . . ?
C27 C28 C29 C30 -0.4(14) . . . . ?
C28 C29 C30 C31 1.1(14) . . . . ?
C26 C31 C30 C29 -1.4(14) . . . . ?
C16 C17 C18 C19 4.1(16) . . . . ?
C17 C18 C19 C20 -2.7(17) . . . . ?
C16 C21 C20 C19 6.2(16) . . . . ?
C18 C19 C20 C21 -2.2(17) . . . . ?

_refine_diff_density_max         1.240
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.113



####################################################################### 
# 
# 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_X-dmp-1-Zn-Alpha
_database_code_depnum_ccdc_archive 'CCDC 2179847'
loop_
_audit_author_name
_audit_author_address
'Varvara Nikolayenko'
;University of Limerick
Ireland
;
_audit_update_record             
;
2022-06-17 deposited with the CCDC.	2023-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            X-dmp-1-Zn-Alpha
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 N4 O4 Zn, 2(C3 H7 N O)'
_chemical_formula_sum            'C38 H36 N6 O6 Zn'
_chemical_formula_weight         738.10

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.0378(2)
_cell_length_b                   14.7897(3)
_cell_length_c                   23.5255(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.1620(10)
_cell_angle_gamma                90
_cell_volume                     3447.95(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      3.543
_cell_measurement_theta_max      72.398

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             1536
_exptl_transmission_factor_min   0.6397
_exptl_transmission_factor_max   0.7536
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.028
_exptl_absorpt_coefficient_mu    1.461
_shelx_estimated_absorpt_T_min   0.844
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS,2016
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73666
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.543
_diffrn_reflns_theta_max         72.391
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6761
_reflns_number_gt                6014
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0402P)²+2.8005P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6761
_refine_ls_number_parameters     560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.59024(2) 0.19939(2) 0.37785(2) 0.01426(8) Uani 1 1 d . . . . .
O3 O 0.70813(12) 0.10207(8) 0.41276(5) 0.0205(3) Uani 1 1 d . . . . .
O2 O 0.44385(13) 0.34310(8) 0.37919(5) 0.0230(3) Uani 1 1 d . . . . .
O1 O 0.62747(13) 0.29594(8) 0.43688(5) 0.0232(3) Uani 1 1 d . . . . .
N4 N 0.08376(14) 0.62988(10) 0.12190(6) 0.0168(3) Uani 1 1 d . . . . .
N3 N 0.23032(14) 0.52031(10) 0.11907(6) 0.0166(3) Uani 1 1 d . . . . .
O4 O 0.88648(14) 0.14546(11) 0.37404(6) 0.0362(4) Uani 1 1 d . . . . .
N1 N 0.59279(14) 0.23475(10) 0.29556(6) 0.0176(3) Uani 1 1 d . . . . .
N2 N 0.51388(15) 0.27437(10) 0.20652(6) 0.0184(3) Uani 1 1 d . . . . .
O1C O 0.1916(11) 0.3339(8) 0.2689(5) 0.086(3) Uani 0.592(6) 1 d . . P A 3
C12 C 0.49435(18) 0.27790(12) 0.26209(7) 0.0187(3) Uani 1 1 d . . . . .
H12 H 0.420629 0.307121 0.275217 0.022 Uiso 1 1 calc R U . . .
C7 C 0.28680(17) 0.43201(11) 0.11462(7) 0.0172(3) Uani 1 1 d . . . . .
C14 C 0.52379(18) 0.43207(12) 0.46132(8) 0.0204(4) Uani 1 1 d . . . . .
C6 C 0.25929(17) 0.38455(12) 0.06345(7) 0.0190(4) Uani 1 1 d . . . . .
H6 H 0.203000 0.409856 0.031069 0.023 Uiso 1 1 calc R U . . .
C10 C 0.30377(18) 0.59793(12) 0.13412(8) 0.0204(4) Uani 1 1 d . . . . .
H10 H 0.399256 0.603353 0.141730 0.024 Uiso 1 1 calc R U . . .
C11 C 0.37169(17) 0.39742(12) 0.16245(7) 0.0184(3) Uani 1 1 d . . . . .
H11 H 0.390904 0.431196 0.197132 0.022 Uiso 1 1 calc R U . . .
C27 C 1.23904(18) 0.09274(12) 0.55789(8) 0.0198(4) Uani 1 1 d . . . . .
C26 C 1.11799(17) 0.04237(12) 0.52923(7) 0.0184(3) Uani 1 1 d . . . . .
C1 C 0.67897(18) 0.20249(12) 0.25997(8) 0.0214(4) Uani 1 1 d . . . . .
H1 H 0.759153 0.169004 0.272250 0.026 Uiso 1 1 calc R U . . .
C9 C 0.21255(17) 0.66473(12) 0.13586(7) 0.0195(4) Uani 1 1 d . . . . .
H9 H 0.233710 0.726092 0.145228 0.023 Uiso 1 1 calc R U . . .
C23 C 0.83306(17) 0.10106(12) 0.40862(7) 0.0197(4) Uani 1 1 d . . . . .
C24 C 0.91977(17) 0.04350(12) 0.45353(7) 0.0181(3) Uani 1 1 d . . . . .
C3 C 0.42719(17) 0.31238(12) 0.15791(7) 0.0180(3) Uani 1 1 d . . . . .
C13 C 0.53203(19) 0.35277(12) 0.42202(7) 0.0202(4) Uani 1 1 d . . . . .
C28 C 1.32496(18) 0.13221(12) 0.52382(8) 0.0225(4) Uani 1 1 d . . . . .
H28 H 1.306699 0.125273 0.483182 0.027 Uiso 1 1 calc R U . . .
C4 C 0.39948(18) 0.26253(12) 0.10723(8) 0.0197(4) Uani 1 1 d . . . . .
H4 H 0.437576 0.204128 0.104808 0.024 Uiso 1 1 calc R U . . .
C8 C 0.09800(17) 0.54264(12) 0.11183(7) 0.0177(3) Uani 1 1 d . . . . .
H8 H 0.025621 0.501566 0.101059 0.021 Uiso 1 1 calc R U . . .
C15 C 0.5443(2) 0.41641(12) 0.52031(8) 0.0227(4) Uani 1 1 d . . . . .
H15 H 0.576090 0.358768 0.534204 0.027 Uiso 1 1 calc R U . . .
C25 C 1.03642(17) 0.08382(12) 0.48279(7) 0.0190(3) Uani 1 1 d . . . . .
H25 H 1.061497 0.141799 0.470683 0.023 Uiso 1 1 calc R U . . .
C5 C 0.31550(18) 0.29912(12) 0.06023(8) 0.0211(4) Uani 1 1 d . . . . .
H5 H 0.296247 0.265425 0.025508 0.025 Uiso 1 1 calc R U . . .
N1C N 0.0193(13) 0.4206(9) 0.2863(5) 0.063(5) Uani 0.592(6) 1 d . . P A 3
C16 C 0.48018(19) 0.51776(12) 0.44011(8) 0.0214(4) Uani 1 1 d . . . . .
C2 C 0.63120(19) 0.22611(13) 0.20465(8) 0.0230(4) Uani 1 1 d . . . . .
H2 H 0.670348 0.212305 0.171484 0.028 Uiso 1 1 calc R U . . .
C29 C 1.4369(2) 0.18155(13) 0.54874(9) 0.0272(4) Uani 1 1 d . . . . .
H29 H 1.495197 0.207766 0.525207 0.033 Uiso 1 1 calc R U . . .
C17 C 0.4737(2) 0.54376(12) 0.37863(8) 0.0274(4) Uani 1 1 d . . . . .
C32 C 1.26594(19) 0.10392(13) 0.61712(8) 0.0256(4) Uani 1 1 d . . . . .
H32 H 1.208172 0.077322 0.640746 0.031 Uiso 1 1 calc R U . . .
C31 C 1.3776(2) 0.15412(14) 0.64205(9) 0.0314(5) Uani 1 1 d . . . . .
H31 H 1.395082 0.162165 0.682620 0.038 Uiso 1 1 calc R U . . .
O1A O 0.6037(2) 0.10016(16) 0.08790(9) 0.0388(6) Uani 0.695(3) 1 d . . P B 1
C30 C 1.4634(2) 0.19249(13) 0.60785(10) 0.0310(5) Uani 1 1 d . . . . .
H30 H 1.540028 0.226091 0.625025 0.037 Uiso 1 1 calc R U . . .
C22 C 0.3661(3) 0.59420(14) 0.35027(9) 0.0353(5) Uani 1 1 d . . . . .
H22 H 0.290242 0.606194 0.368620 0.042 Uiso 1 1 calc R U . . .
C18 C 0.5821(2) 0.52483(15) 0.35032(9) 0.0338(5) Uani 1 1 d . . . . .
H18 H 0.655004 0.489010 0.368682 0.041 Uiso 1 1 calc R U . . .
C21 C 0.3695(3) 0.62717(16) 0.29495(10) 0.0467(7) Uani 1 1 d . . . . .
H21 H 0.295994 0.661554 0.275668 0.056 Uiso 1 1 calc R U . . .
N1A N 0.5920(3) 0.12997(19) -0.00770(11) 0.0316(6) Uani 0.695(3) 1 d . . P B 1
C20 C 0.4795(3) 0.60985(19) 0.26829(10) 0.0515(7) Uani 1 1 d . . . . .
H20 H 0.483017 0.633803 0.231089 0.062 Uiso 1 1 calc R U . . .
C19 C 0.5838(3) 0.55811(18) 0.29541(10) 0.0469(6) Uani 1 1 d . . . . .
H19 H 0.658159 0.544911 0.276358 0.056 Uiso 1 1 calc R U . . .
C2A C 0.4492(6) 0.1139(3) -0.0229(2) 0.0359(10) Uani 0.695(3) 1 d . . P B 1
H2A1 H 0.411832 0.096952 0.011660 0.054 Uiso 0.695(3) 1 calc R U P B 1
H2A2 H 0.433815 0.064764 -0.051129 0.054 Uiso 0.695(3) 1 calc R U P B 1
H2A3 H 0.404723 0.168977 -0.039501 0.054 Uiso 0.695(3) 1 calc R U P B 1
C3A C 0.6647(6) 0.1536(5) -0.0543(2) 0.0451(13) Uani 0.695(3) 1 d . . P B 1
H3A1 H 0.758200 0.168985 -0.038417 0.068 Uiso 0.695(3) 1 calc R U P B 1
H3A2 H 0.621182 0.205622 -0.075397 0.068 Uiso 0.695(3) 1 calc R U P B 1
H3A3 H 0.663845 0.102052 -0.080564 0.068 Uiso 0.695(3) 1 calc R U P B 1
C1A C 0.6569(3) 0.1220(2) 0.04614(14) 0.0322(7) Uani 0.695(3) 1 d . . P B 1
H1A H 0.751038 0.133979 0.052808 0.039 Uiso 0.695(3) 1 calc R U P B 1
C1C C 0.0844(5) 0.3419(3) 0.28649(17) 0.0408(13) Uani 0.592(6) 1 d . . P A 3
H1C H 0.045531 0.289885 0.300960 0.049 Uiso 0.592(6) 1 calc R U P A 3
C2C C 0.0393(7) 0.4984(3) 0.2588(3) 0.0572(15) Uani 0.592(6) 1 d . . P A 3
H2C1 H 0.123687 0.494274 0.242939 0.086 Uiso 0.592(6) 1 calc R U P A 3
H2C2 H 0.044914 0.548836 0.286062 0.086 Uiso 0.592(6) 1 calc R U P A 3
H2C3 H -0.036045 0.508407 0.227472 0.086 Uiso 0.592(6) 1 calc R U P A 3
C1D C 0.1471(6) 0.4019(4) 0.2706(3) 0.0351(16) Uani 0.408(6) 1 d . . P A 4
H1D H 0.202600 0.450642 0.262333 0.042 Uiso 0.408(6) 1 calc R U P A 4
O1B O 0.5225(10) -0.0461(4) -0.0991(3) 0.086(3) Uani 0.305(3) 1 d . . P B 2
N1B N 0.5613(7) 0.0910(4) -0.0573(3) 0.0464(19) Uani 0.305(3) 1 d . . P B 2
C1B C 0.6009(12) 0.0191(7) -0.0822(6) 0.079(4) Uani 0.305(3) 1 d . . P B 2
H1B H 0.692329 0.015588 -0.087912 0.095 Uiso 0.305(3) 1 calc R U P B 2
C2B C 0.4274(18) 0.1053(16) -0.0449(8) 0.095(7) Uani 0.305(3) 1 d . . P B 2
H2B1 H 0.376379 0.048653 -0.050375 0.142 Uiso 0.305(3) 1 calc R U P B 2
H2B2 H 0.382076 0.151560 -0.070877 0.142 Uiso 0.305(3) 1 calc R U P B 2
H2B3 H 0.432378 0.125542 -0.004922 0.142 Uiso 0.305(3) 1 calc R U P B 2
C3B C 0.657(3) 0.1562(19) -0.0331(14) 0.167(15) Uani 0.305(3) 1 d . . P B 2
H3B1 H 0.746349 0.128557 -0.025423 0.250 Uiso 0.305(3) 1 calc R U P B 2
H3B2 H 0.631932 0.178654 0.003035 0.250 Uiso 0.305(3) 1 calc R U P B 2
H3B3 H 0.657357 0.206536 -0.060088 0.250 Uiso 0.305(3) 1 calc R U P B 2
C3C C -0.1221(6) 0.4126(5) 0.3070(3) 0.0709(18) Uani 0.592(6) 1 d . . P A 3
H3C1 H -0.194192 0.422413 0.274274 0.106 Uiso 0.592(6) 1 calc R U P A 3
H3C2 H -0.128591 0.458284 0.336656 0.106 Uiso 0.592(6) 1 calc R U P A 3
H3C3 H -0.131488 0.352216 0.323057 0.106 Uiso 0.592(6) 1 calc R U P A 3
C3D C -0.0626(9) 0.3646(6) 0.3056(3) 0.050(2) Uani 0.408(6) 1 d . . P A 4
H3D1 H -0.015487 0.306524 0.311494 0.075 Uiso 0.408(6) 1 calc R U P A 4
H3D2 H -0.146751 0.356698 0.278593 0.075 Uiso 0.408(6) 1 calc R U P A 4
H3D3 H -0.083151 0.386799 0.342510 0.075 Uiso 0.408(6) 1 calc R U P A 4
C2D C -0.0159(9) 0.5231(5) 0.2796(5) 0.069(3) Uani 0.408(6) 1 d . . P A 4
H2D1 H -0.095727 0.533574 0.250456 0.103 Uiso 0.408(6) 1 calc R U P A 4
H2D2 H 0.062092 0.553778 0.268014 0.103 Uiso 0.408(6) 1 calc R U P A 4
H2D3 H -0.032090 0.547145 0.316716 0.103 Uiso 0.408(6) 1 calc R U P A 4
N1D N 0.0122(14) 0.4216(10) 0.2852(5) 0.034(5) Uani 0.408(6) 1 d . . P A 4
O1D O 0.1860(7) 0.3302(5) 0.2690(3) 0.0212(17) Uani 0.408(6) 1 d . . P A 4


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.9589(12) . ?
Zn1 O1 1.9854(13) . ?
Zn1 N1 2.0093(14) . ?
Zn1 N4 2.0276(14) 2_545 ?
O3 C23 1.273(2) . ?
O2 C13 1.239(2) . ?
O1 C13 1.281(2) . ?
N4 C8 1.324(2) . ?
N4 C9 1.382(2) . ?
N3 C8 1.353(2) . ?
N3 C10 1.380(2) . ?
N3 C7 1.434(2) . ?
O4 C23 1.233(2) . ?
N1 C12 1.325(2) . ?
N1 C1 1.381(2) . ?
N2 C12 1.354(2) . ?
N2 C2 1.384(2) . ?
N2 C3 1.437(2) . ?
O1C C1C 1.218(11) . ?
C12 H12 0.9500 . ?
C7 C6 1.383(2) . ?
C7 C11 1.396(2) . ?
C14 C15 1.389(3) . ?
C14 C16 1.406(3) . ?
C14 C13 1.504(2) . ?
C6 C5 1.391(2) . ?
C6 H6 0.9500 . ?
C10 C9 1.352(3) . ?
C10 H10 0.9500 . ?
C11 C3 1.387(2) . ?
C11 H11 0.9500 . ?
C27 C32 1.386(3) . ?
C27 C28 1.395(3) . ?
C27 C26 1.492(2) . ?
C26 C25 1.398(2) . ?
C26 C24 1.404(3) 3_756 ?
C1 C2 1.359(3) . ?
C1 H1 0.9500 . ?
C9 H9 0.9500 . ?
C23 C24 1.518(2) . ?
C24 C25 1.394(2) . ?
C3 C4 1.392(2) . ?
C28 C29 1.389(3) . ?
C28 H28 0.9500 . ?
C4 C5 1.389(2) . ?
C4 H4 0.9500 . ?
C8 H8 0.9500 . ?
C15 C16 1.396(3) 3_666 ?
C15 H15 0.9500 . ?
C25 H25 0.9500 . ?
C5 H5 0.9500 . ?
N1C C1C 1.335(14) . ?
N1C C2C 1.350(15) . ?
N1C C3C 1.578(15) . ?
C16 C17 1.488(3) . ?
C2 H2 0.9500 . ?
C29 C30 1.383(3) . ?
C29 H29 0.9500 . ?
C17 C18 1.392(3) . ?
C17 C22 1.392(3) . ?
C32 C31 1.393(3) . ?
C32 H32 0.9500 . ?
C31 C30 1.390(3) . ?
C31 H31 0.9500 . ?
O1A C1A 1.234(4) . ?
C30 H30 0.9500 . ?
C22 C21 1.395(3) . ?
C22 H22 0.9500 . ?
C18 C19 1.385(3) . ?
C18 H18 0.9500 . ?
C21 C20 1.378(4) . ?
C21 H21 0.9500 . ?
N1A C1A 1.334(4) . ?
N1A C2A 1.441(6) . ?
N1A C3A 1.454(6) . ?
C20 C19 1.370(4) . ?
C20 H20 0.9500 . ?
C19 H19 0.9500 . ?
C2A H2A1 0.9800 . ?
C2A H2A2 0.9800 . ?
C2A H2A3 0.9800 . ?
C3A H3A1 0.9800 . ?
C3A H3A2 0.9800 . ?
C3A H3A3 0.9800 . ?
C1A H1A 0.9500 . ?
C1C H1C 0.9500 . ?
C2C H2C1 0.9800 . ?
C2C H2C2 0.9800 . ?
C2C H2C3 0.9800 . ?
C1D O1D 1.133(11) . ?
C1D N1D 1.478(17) . ?
C1D H1D 0.9500 . ?
O1B C1B 1.268(14) . ?
N1B C1B 1.305(11) . ?
N1B C3B 1.41(3) . ?
N1B C2B 1.436(19) . ?
C1B H1B 0.9500 . ?
C2B H2B1 0.9800 . ?
C2B H2B2 0.9800 . ?
C2B H2B3 0.9800 . ?
C3B H3B1 0.9800 . ?
C3B H3B2 0.9800 . ?
C3B H3B3 0.9800 . ?
C3C H3C1 0.9800 . ?
C3C H3C2 0.9800 . ?
C3C H3C3 0.9800 . ?
C3D N1D 1.272(18) . ?
C3D H3D1 0.9800 . ?
C3D H3D2 0.9800 . ?
C3D H3D3 0.9800 . ?
C2D N1D 1.530(16) . ?
C2D H2D1 0.9800 . ?
C2D H2D2 0.9800 . ?
C2D H2D3 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 101.61(5) . . ?
O3 Zn1 N1 119.72(6) . . ?
O1 Zn1 N1 117.19(6) . . ?
O3 Zn1 N4 95.12(5) . 2_545 ?
O1 Zn1 N4 115.40(6) . 2_545 ?
N1 Zn1 N4 106.14(6) . 2_545 ?
C23 O3 Zn1 120.87(11) . . ?
C13 O1 Zn1 103.41(11) . . ?
C8 N4 C9 106.41(14) . . ?
C8 N4 Zn1 127.76(12) . 2 ?
C9 N4 Zn1 125.73(12) . 2 ?
C8 N3 C10 107.64(14) . . ?
C8 N3 C7 127.20(15) . . ?
C10 N3 C7 125.11(14) . . ?
C12 N1 C1 106.62(14) . . ?
C12 N1 Zn1 125.11(12) . . ?
C1 N1 Zn1 126.83(12) . . ?
C12 N2 C2 107.78(14) . . ?
C12 N2 C3 126.25(15) . . ?
C2 N2 C3 125.96(15) . . ?
N1 C12 N2 110.27(15) . . ?
N1 C12 H12 124.9 . . ?
N2 C12 H12 124.9 . . ?
C6 C7 C11 121.83(16) . . ?
C6 C7 N3 119.95(15) . . ?
C11 C7 N3 118.20(15) . . ?
C15 C14 C16 119.53(17) . . ?
C15 C14 C13 118.05(16) . . ?
C16 C14 C13 121.95(16) . . ?
C7 C6 C5 118.82(16) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C9 C10 N3 106.20(15) . . ?
C9 C10 H10 126.9 . . ?
N3 C10 H10 126.9 . . ?
C3 C11 C7 118.14(16) . . ?
C3 C11 H11 120.9 . . ?
C7 C11 H11 120.9 . . ?
C32 C27 C28 119.22(17) . . ?
C32 C27 C26 121.89(17) . . ?
C28 C27 C26 118.86(16) . . ?
C25 C26 C24 118.11(16) . 3_756 ?
C25 C26 C27 117.89(16) . . ?
C24 C26 C27 124.00(15) 3_756 . ?
C2 C1 N1 109.40(16) . . ?
C2 C1 H1 125.3 . . ?
N1 C1 H1 125.3 . . ?
C10 C9 N4 109.44(16) . . ?
C10 C9 H9 125.3 . . ?
N4 C9 H9 125.3 . . ?
O4 C23 O3 125.55(16) . . ?
O4 C23 C24 119.76(16) . . ?
O3 C23 C24 114.57(15) . . ?
C25 C24 C26 119.24(16) . 3_756 ?
C25 C24 C23 116.56(16) . . ?
C26 C24 C23 123.86(16) 3_756 . ?
C11 C3 C4 121.24(16) . . ?
C11 C3 N2 119.57(15) . . ?
C4 C3 N2 119.20(15) . . ?
O2 C13 O1 123.55(16) . . ?
O2 C13 C14 119.21(16) . . ?
O1 C13 C14 117.13(15) . . ?
C29 C28 C27 120.65(18) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C5 C4 C3 119.26(16) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N4 C8 N3 110.32(15) . . ?
N4 C8 H8 124.8 . . ?
N3 C8 H8 124.8 . . ?
C14 C15 C16 122.44(17) . 3_666 ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 3_666 . ?
C24 C25 C26 122.65(17) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C4 C5 C6 120.71(17) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1C N1C C2C 129.4(11) . . ?
C1C N1C C3C 113.4(10) . . ?
C2C N1C C3C 114.9(10) . . ?
C15 C16 C14 118.01(17) 3_666 . ?
C15 C16 C17 118.90(16) 3_666 . ?
C14 C16 C17 122.74(17) . . ?
C1 C2 N2 105.93(16) . . ?
C1 C2 H2 127.0 . . ?
N2 C2 H2 127.0 . . ?
C30 C29 C28 119.94(19) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C18 C17 C22 118.97(19) . . ?
C18 C17 C16 119.78(19) . . ?
C22 C17 C16 120.99(19) . . ?
C27 C32 C31 120.10(19) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C30 C31 C32 120.33(19) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C29 C30 C31 119.75(18) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C17 C22 C21 120.1(2) . . ?
C17 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C1A N1A C2A 122.5(3) . . ?
C1A N1A C3A 120.6(3) . . ?
C2A N1A C3A 116.9(4) . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
N1A C2A H2A1 109.5 . . ?
N1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
N1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
N1A C3A H3A1 109.5 . . ?
N1A C3A H3A2 109.5 . . ?
H3A1 C3A H3A2 109.5 . . ?
N1A C3A H3A3 109.5 . . ?
H3A1 C3A H3A3 109.5 . . ?
H3A2 C3A H3A3 109.5 . . ?
O1A C1A N1A 124.9(3) . . ?
O1A C1A H1A 117.6 . . ?
N1A C1A H1A 117.6 . . ?
O1C C1C N1C 122.8(9) . . ?
O1C C1C H1C 118.6 . . ?
N1C C1C H1C 118.6 . . ?
N1C C2C H2C1 109.5 . . ?
N1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
N1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
O1D C1D N1D 121.7(9) . . ?
O1D C1D H1D 119.2 . . ?
N1D C1D H1D 119.2 . . ?
C1B N1B C3B 120.1(14) . . ?
C1B N1B C2B 125.0(12) . . ?
C3B N1B C2B 114.4(15) . . ?
O1B C1B N1B 122.8(11) . . ?
O1B C1B H1B 118.6 . . ?
N1B C1B H1B 118.6 . . ?
N1B C2B H2B1 109.5 . . ?
N1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
N1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
N1B C3B H3B1 109.5 . . ?
N1B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
N1B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
N1C C3C H3C1 109.5 . . ?
N1C C3C H3C2 109.5 . . ?
H3C1 C3C H3C2 109.5 . . ?
N1C C3C H3C3 109.5 . . ?
H3C1 C3C H3C3 109.5 . . ?
H3C2 C3C H3C3 109.5 . . ?
N1D C3D H3D1 109.5 . . ?
N1D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
N1D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?
N1D C2D H2D1 109.5 . . ?
N1D C2D H2D2 109.5 . . ?
H2D1 C2D H2D2 109.5 . . ?
N1D C2D H2D3 109.5 . . ?
H2D1 C2D H2D3 109.5 . . ?
H2D2 C2D H2D3 109.5 . . ?
C3D N1D C1D 125.1(12) . . ?
C3D N1D C2D 124.8(12) . . ?
C1D N1D C2D 109.6(11) . . ?

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
C1 N1 C12 N2 0.1(2) . . . . ?
Zn1 N1 C12 N2 -166.87(12) . . . . ?
C2 N2 C12 N1 0.1(2) . . . . ?
C3 N2 C12 N1 179.04(16) . . . . ?
C8 N3 C7 C6 60.1(2) . . . . ?
C10 N3 C7 C6 -122.70(19) . . . . ?
C8 N3 C7 C11 -121.46(19) . . . . ?
C10 N3 C7 C11 55.7(2) . . . . ?
C11 C7 C6 C5 1.5(3) . . . . ?
N3 C7 C6 C5 179.88(16) . . . . ?
C8 N3 C10 C9 0.44(19) . . . . ?
C7 N3 C10 C9 -177.18(15) . . . . ?
C6 C7 C11 C3 -1.1(3) . . . . ?
N3 C7 C11 C3 -179.42(15) . . . . ?
C32 C27 C26 C25 129.96(19) . . . . ?
C28 C27 C26 C25 -47.8(2) . . . . ?
C32 C27 C26 C24 -49.2(3) . . . 3_756 ?
C28 C27 C26 C24 132.95(18) . . . 3_756 ?
C12 N1 C1 C2 -0.4(2) . . . . ?
Zn1 N1 C1 C2 166.37(13) . . . . ?
N3 C10 C9 N4 -0.3(2) . . . . ?
C8 N4 C9 C10 0.0(2) . . . . ?
Zn1 N4 C9 C10 176.55(12) 2 . . . ?
Zn1 O3 C23 O4 -16.6(3) . . . . ?
Zn1 O3 C23 C24 159.56(12) . . . . ?
O4 C23 C24 C25 45.6(2) . . . . ?
O3 C23 C24 C25 -130.77(17) . . . . ?
O4 C23 C24 C26 -141.24(19) . . . 3_756 ?
O3 C23 C24 C26 42.4(2) . . . 3_756 ?
C7 C11 C3 C4 0.0(3) . . . . ?
C7 C11 C3 N2 -179.35(16) . . . . ?
C12 N2 C3 C11 41.8(3) . . . . ?
C2 N2 C3 C11 -139.46(19) . . . . ?
C12 N2 C3 C4 -137.56(19) . . . . ?
C2 N2 C3 C4 41.2(3) . . . . ?
Zn1 O1 C13 O2 -1.1(2) . . . . ?
Zn1 O1 C13 C14 175.11(13) . . . . ?
C15 C14 C13 O2 134.13(19) . . . . ?
C16 C14 C13 O2 -37.9(3) . . . . ?
C15 C14 C13 O1 -42.2(2) . . . . ?
C16 C14 C13 O1 145.76(18) . . . . ?
C32 C27 C28 C29 0.5(3) . . . . ?
C26 C27 C28 C29 178.42(16) . . . . ?
C11 C3 C4 C5 0.5(3) . . . . ?
N2 C3 C4 C5 179.89(16) . . . . ?
C9 N4 C8 N3 0.32(19) . . . . ?
Zn1 N4 C8 N3 -176.17(11) 2 . . . ?
C10 N3 C8 N4 -0.48(19) . . . . ?
C7 N3 C8 N4 177.07(15) . . . . ?
C16 C14 C15 C16 1.7(3) . . . 3_666 ?
C13 C14 C15 C16 -170.53(17) . . . 3_666 ?
C26 C24 C25 C26 -0.4(3) 3_756 . . . ?
C23 C24 C25 C26 173.14(16) . . . . ?
C24 C26 C25 C24 0.3(3) 3_756 . . . ?
C27 C26 C25 C24 -178.90(16) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C7 C6 C5 C4 -1.0(3) . . . . ?
C15 C14 C16 C15 -1.6(3) . . . 3_666 ?
C13 C14 C16 C15 170.29(17) . . . 3_666 ?
C15 C14 C16 C17 171.54(18) . . . . ?
C13 C14 C16 C17 -16.6(3) . . . . ?
N1 C1 C2 N2 0.4(2) . . . . ?
C12 N2 C2 C1 -0.3(2) . . . . ?
C3 N2 C2 C1 -179.26(17) . . . . ?
C27 C28 C29 C30 -0.5(3) . . . . ?
C15 C16 C17 C18 126.7(2) 3_666 . . . ?
C14 C16 C17 C18 -46.4(3) . . . . ?
C15 C16 C17 C22 -47.4(3) 3_666 . . . ?
C14 C16 C17 C22 139.5(2) . . . . ?
C28 C27 C32 C31 0.0(3) . . . . ?
C26 C27 C32 C31 -177.76(17) . . . . ?
C27 C32 C31 C30 -0.7(3) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C32 C31 C30 C29 0.7(3) . . . . ?
C18 C17 C22 C21 -1.8(3) . . . . ?
C16 C17 C22 C21 172.28(18) . . . . ?
C22 C17 C18 C19 1.8(3) . . . . ?
C16 C17 C18 C19 -172.33(19) . . . . ?
C17 C22 C21 C20 0.0(3) . . . . ?
C22 C21 C20 C19 1.9(4) . . . . ?
C21 C20 C19 C18 -1.9(4) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C2A N1A C1A O1A 0.3(5) . . . . ?
C3A N1A C1A O1A -178.2(4) . . . . ?
C2C N1C C1C O1C 13.8(16) . . . . ?
C3C N1C C1C O1C 175.9(8) . . . . ?
C3B N1B C1B O1B 172.2(19) . . . . ?
C2B N1B C1B O1B 1(2) . . . . ?
O1D C1D N1D C3D 11.6(13) . . . . ?
O1D C1D N1D C2D -175.9(8) . . . . ?

_refine_diff_density_max         0.288
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.058



