# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_mo_c20aab111b_0m_ab
_database_code_depnum_ccdc_archive 'CCDC 2239452'
loop_
_audit_author_name
_audit_author_address
'M. Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2023-02-02 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_vrf_RINTA01_mo_c20aab111b_0m_ab 
;
PROBLEM: The value of Rint is greater than 0.18 
RESPONSE: The crystal is very weakly diffracting, so 
that a large proportion of essentially "unobserved" 
reflections are being used in the refinement.
Other attempts of crystallization were done, but no 
single crystals of better quality were obtained. 
;
# end Validation Reply Form  
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 Cd2 N8 O16'
_chemical_formula_sum            'C44 H36 Cd2 N8 O16'
_chemical_formula_weight         1157.61

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.1356(18)
_cell_length_b                   13.457(2)
_cell_length_c                   15.870(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.005(4)
_cell_angle_gamma                90
_cell_volume                     2317.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3230
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      25.18

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.027
_exptl_crystal_size_min          0.023
_exptl_absorpt_coefficient_mu    0.998
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4775
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4759
_diffrn_reflns_av_unetI/netI     0.1056
_diffrn_reflns_av_R_equivalents  0.2442
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.877
_diffrn_reflns_theta_max         26.463
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4759
_reflns_number_gt                2688
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0209P)²] 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         4759
_refine_ls_number_parameters     286
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.969
_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 0.54443(3) 0.13171(3) 0.54155(2) 0.04133(13) Uani 1 1 d . . . . .
O1 O 0.4900(3) 0.2929(3) 0.5778(2) 0.0440(9) Uani 1 1 d . . . . .
O2 O 0.6475(3) 0.2850(2) 0.5166(2) 0.0368(8) Uani 1 1 d . . . . .
O3 O 0.5464(4) 0.4920(4) 0.6213(3) 0.0834(14) Uani 1 1 d . U . . .
O4 O 0.6791(4) 0.0428(3) 0.4927(3) 0.0695(11) Uani 1 1 d . U . . .
O5 O 0.5965(4) -0.0687(3) 0.3940(2) 0.0660(11) Uani 1 1 d . U . . .
O7 O 1.0467(3) 0.1982(3) 0.9180(2) 0.0567(11) Uani 1 1 d . . . . .
O8 O 0.0726(3) 0.2086(3) 0.1512(2) 0.0539(10) Uani 1 1 d . . . . .
N1 N 0.6842(4) 0.1310(3) 0.6757(3) 0.0413(10) Uani 1 1 d . . . . .
N2 N 0.8953(4) 0.1921(3) 0.9900(3) 0.0528(12) Uani 1 1 d . . . . .
H2A H 0.947670 0.205924 1.038976 0.063 Uiso 1 1 calc R U . . .
H2B H 0.816830 0.182873 0.989325 0.063 Uiso 1 1 calc R U . . .
N3 N 0.4223(3) 0.1505(3) 0.4058(2) 0.0324(10) Uani 1 1 d . . . . .
N4 N 0.2293(4) 0.1940(3) 0.0831(3) 0.0520(12) Uani 1 1 d . . . . .
H4A H 0.179461 0.201808 0.031999 0.062 Uiso 1 1 calc R U . . .
H4B H 0.308723 0.184965 0.087201 0.062 Uiso 1 1 calc R U . . .
C1 C 0.6120(5) 0.4300(4) 0.5770(3) 0.0503(14) Uani 1 1 d . U . . .
C2 C 0.5789(4) 0.3284(4) 0.5549(3) 0.0337(12) Uani 1 1 d . . . . .
C3 C 0.7052(5) 0.4770(4) 0.5615(3) 0.0431(13) Uani 1 1 d . U . . .
H3 H 0.762744 0.450292 0.531539 0.052 Uiso 1 1 calc R U . . .
C4 C 0.7095(7) 0.5722(5) 0.5949(4) 0.0752(19) Uani 1 1 d . U . . .
H4 H 0.771638 0.620768 0.595821 0.090 Uiso 1 1 calc R U . . .
C5 C 0.6068(7) 0.5815(5) 0.6257(4) 0.077(2) Uani 1 1 d . . . . .
H5 H 0.580069 0.641330 0.647450 0.092 Uiso 1 1 calc R U . . .
C6 C 0.6793(8) -0.0118(6) 0.4271(5) 0.0950(9) Uani 1 1 d . U . . .
O6 O 0.7748(4) -0.0566(4) 0.3125(3) 0.0950(9) Uani 1 1 d . . . . .
C7 C 0.7865(7) 0.0039(6) 0.3921(5) 0.0950(9) Uani 1 1 d . . . . .
C8 C 0.8919(6) 0.0550(6) 0.4230(5) 0.0950(9) Uani 1 1 d . . . . .
H8A H 0.919209 0.095167 0.472869 0.114 Uiso 1 1 calc R U . . .
C9 C 0.9517(7) 0.0243(6) 0.3482(5) 0.0950(9) Uani 1 1 d . . . . .
H9A H 1.029763 0.049762 0.344084 0.114 Uiso 1 1 calc R U . . .
C10 C 0.8882(7) -0.0412(6) 0.2877(5) 0.0950(9) Uani 1 1 d . . . . .
H10A H 0.914412 -0.069802 0.240137 0.114 Uiso 1 1 calc R U . . .
C11 C 0.7978(5) 0.1623(4) 0.6824(4) 0.0566(17) Uani 1 1 d . . . . .
H11 H 0.824769 0.172511 0.630374 0.068 Uiso 1 1 calc R U . . .
C12 C 0.8801(5) 0.1812(4) 0.7587(3) 0.0458(14) Uani 1 1 d . . . . .
H12 H 0.961301 0.203227 0.759040 0.055 Uiso 1 1 calc R U . . .
C13 C 0.8430(5) 0.1677(4) 0.8344(3) 0.0396(13) Uani 1 1 d . . . . .
C14 C 0.7262(5) 0.1364(5) 0.8289(4) 0.0633(16) Uani 1 1 d . . . . .
H14 H 0.697358 0.125820 0.880081 0.076 Uiso 1 1 calc R U . . .
C15 C 0.6469(5) 0.1194(4) 0.7472(4) 0.0537(15) Uani 1 1 d . . . . .
H15 H 0.564389 0.099042 0.744432 0.064 Uiso 1 1 calc R U . . .
C16 C 0.9342(5) 0.1851(4) 0.9180(4) 0.0489(14) Uani 1 1 d . . . . .
C17 C 0.4697(5) 0.1595(3) 0.3357(3) 0.0388(13) Uani 1 1 d . . . . .
H17 H 0.556574 0.155028 0.343213 0.047 Uiso 1 1 calc R U . . .
C18 C 0.3992(4) 0.1752(3) 0.2526(3) 0.0349(12) Uani 1 1 d . . . . .
H18 H 0.437802 0.181533 0.205221 0.042 Uiso 1 1 calc R U . . .
C19 C 0.2708(4) 0.1814(4) 0.2394(3) 0.0363(12) Uani 1 1 d . . . . .
C20 C 0.2227(5) 0.1774(4) 0.3107(3) 0.0408(13) Uani 1 1 d . . . . .
H20 H 0.136741 0.187253 0.304823 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2976(4) 0.1589(3) 0.3928(3) 0.0407(14) Uani 1 1 d . . . . .
H21 H 0.260307 0.152028 0.440783 0.049 Uiso 1 1 calc R U . . .
C22 C 0.1843(5) 0.1960(4) 0.1550(3) 0.0429(13) Uani 1 1 d . . . . .


_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 O4 2.193(4) . ?
Cd1 O5 2.225(4) 3_656 ?
Cd1 N3 2.288(4) . ?
Cd1 N1 2.338(4) . ?
Cd1 O1 2.358(3) . ?
Cd1 O2 2.436(3) . ?
Cd1 C2 2.677(5) . ?
O1 C2 1.227(5) . ?
O2 C2 1.226(5) . ?
O3 C5 1.374(7) . ?
O3 C1 1.398(7) . ?
O4 C6 1.274(8) . ?
O5 C6 1.222(8) . ?
O7 C16 1.264(6) . ?
O8 C22 1.243(6) . ?
N1 C15 1.303(6) . ?
N1 C11 1.315(6) . ?
N2 C16 1.313(6) . ?
N3 C17 1.339(6) . ?
N3 C21 1.362(5) . ?
N4 C22 1.346(6) . ?
C1 C3 1.286(7) . ?
C1 C2 1.438(7) . ?
C3 C4 1.383(8) . ?
C4 C5 1.347(8) . ?
C6 C7 1.442(10) . ?
O6 C10 1.421(8) . ?
O6 C7 1.483(8) . ?
C7 C8 1.353(9) . ?
C8 C9 1.542(9) . ?
C9 C10 1.376(9) . ?
C11 C12 1.367(7) . ?
C12 C13 1.368(7) . ?
C13 C14 1.351(7) . ?
C13 C16 1.498(7) . ?
C14 C15 1.413(7) . ?
C17 C18 1.391(6) . ?
C18 C19 1.400(6) . ?
C19 C20 1.357(6) . ?
C19 C22 1.477(7) . ?
C20 C21 1.403(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O5 124.35(15) . 3_656 ?
O4 Cd1 N3 92.06(14) . . ?
O5 Cd1 N3 98.28(14) 3_656 . ?
O4 Cd1 N1 87.23(15) . . ?
O5 Cd1 N1 88.47(15) 3_656 . ?
N3 Cd1 N1 172.24(14) . . ?
O4 Cd1 O1 145.32(14) . . ?
O5 Cd1 O1 89.51(14) 3_656 . ?
N3 Cd1 O1 89.86(12) . . ?
N1 Cd1 O1 86.36(13) . . ?
O4 Cd1 O2 91.12(13) . . ?
O5 Cd1 O2 143.55(13) 3_656 . ?
N3 Cd1 O2 87.42(12) . . ?
N1 Cd1 O2 84.86(13) . . ?
O1 Cd1 O2 54.37(11) . . ?
O4 Cd1 C2 118.05(15) . . ?
O5 Cd1 C2 116.36(15) 3_656 . ?
N3 Cd1 C2 90.54(14) . . ?
N1 Cd1 C2 83.00(15) . . ?
O1 Cd1 C2 27.28(12) . . ?
O2 Cd1 C2 27.24(12) . . ?
C2 O1 Cd1 91.0(3) . . ?
C2 O2 Cd1 87.4(3) . . ?
C5 O3 C1 104.1(5) . . ?
C6 O4 Cd1 136.9(5) . . ?
C6 O5 Cd1 125.6(5) . 3_656 ?
C15 N1 C11 117.2(5) . . ?
C15 N1 Cd1 121.1(4) . . ?
C11 N1 Cd1 120.2(4) . . ?
C17 N3 C21 116.5(4) . . ?
C17 N3 Cd1 122.0(3) . . ?
C21 N3 Cd1 121.4(3) . . ?
C3 C1 O3 109.8(5) . . ?
C3 C1 C2 126.5(6) . . ?
O3 C1 C2 123.8(5) . . ?
O2 C2 O1 126.5(5) . . ?
O2 C2 C1 114.9(5) . . ?
O1 C2 C1 118.5(5) . . ?
O2 C2 Cd1 65.4(3) . . ?
O1 C2 Cd1 61.7(3) . . ?
C1 C2 Cd1 169.6(3) . . ?
C1 C3 C4 110.0(6) . . ?
C5 C4 C3 105.5(6) . . ?
C4 C5 O3 110.2(6) . . ?
O5 C6 O4 125.0(8) . . ?
O5 C6 C7 122.4(8) . . ?
O4 C6 C7 112.5(7) . . ?
C10 O6 C7 104.0(5) . . ?
C8 C7 C6 131.4(8) . . ?
C8 C7 O6 119.4(7) . . ?
C6 C7 O6 109.0(6) . . ?
C7 C8 C9 94.3(7) . . ?
C10 C9 C8 117.7(7) . . ?
C9 C10 O6 104.4(7) . . ?
N1 C11 C12 124.9(5) . . ?
C11 C12 C13 118.5(5) . . ?
C14 C13 C12 117.5(5) . . ?
C14 C13 C16 123.8(5) . . ?
C12 C13 C16 118.6(5) . . ?
C13 C14 C15 120.3(5) . . ?
N1 C15 C14 121.5(5) . . ?
O7 C16 N2 120.7(5) . . ?
O7 C16 C13 119.7(5) . . ?
N2 C16 C13 119.5(5) . . ?
N3 C17 C18 123.9(5) . . ?
C17 C18 C19 119.3(5) . . ?
C20 C19 C18 117.0(5) . . ?
C20 C19 C22 117.5(5) . . ?
C18 C19 C22 125.4(5) . . ?
C19 C20 C21 121.2(5) . . ?
N3 C21 C20 121.9(5) . . ?
O8 C22 N4 121.5(5) . . ?
O8 C22 C19 120.2(5) . . ?
N4 C22 C19 118.3(5) . . ?

_refine_diff_density_max         1.595
_refine_diff_density_min         -0.747
_refine_diff_density_rms         0.108



####################################################################### 
# 
# 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_mo_C20AAB176_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2239454'
loop_
_audit_author_name
_audit_author_address
'M. Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2023-02-02 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H36 N8 O16 Zn2'
_chemical_formula_sum            'C44 H36 N8 O16 Zn2'
_chemical_formula_weight         1063.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   11.0553(7)
_cell_length_b                   13.6054(10)
_cell_length_c                   15.7426(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.307(2)
_cell_angle_gamma                90
_cell_volume                     2294.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4895
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      25.03

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.031
_exptl_crystal_size_min          0.016
_exptl_absorpt_coefficient_mu    1.127
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6222
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53701
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_av_R_equivalents  0.1346
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.901
_diffrn_reflns_theta_max         26.404
_diffrn_reflns_theta_full        25.242
_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             4693
_reflns_number_gt                3681
_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       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0296P)²+8.8943P] 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         4693
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1243
_refine_ls_wR_factor_gt          0.1158
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.088
_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 0.45080(4) 0.86761(4) 0.45462(3) 0.01183(13) Uani 1 1 d . . . . .
O1 O 0.9248(3) 0.7860(3) 0.84115(19) 0.0232(5) Uani 1 1 d . . . . .
O2 O -0.0460(3) 0.7999(3) 0.07771(19) 0.0235(5) Uani 1 1 d . . . . .
O6 O 0.3264(3) 0.9515(2) 0.49663(19) 0.0183(7) Uani 1 1 d . . . . .
O7 O 0.4204(3) 1.0647(2) 0.59572(19) 0.0180(7) Uani 1 1 d . . . . .
O8 O 0.2307(3) 1.0567(3) 0.6756(2) 0.0324(9) Uani 1 1 d . . . . .
N1 N 0.5683(3) 0.8461(3) 0.5837(2) 0.0146(8) Uani 1 1 d . . . . .
N2 N 0.7680(3) 0.7978(3) 0.9090(2) 0.0232(5) Uani 1 1 d . . . . .
H2NA H 0.818583 0.790536 0.961343 0.028 Uiso 1 1 calc R U . . .
H2NB H 0.687386 0.805719 0.903477 0.028 Uiso 1 1 calc R U . . .
N3 N 0.3232(3) 0.8656(3) 0.3273(2) 0.0164(7) Uani 1 1 d . . . . .
N4 N 0.1064(3) 0.8073(3) 0.0060(2) 0.0235(5) Uani 1 1 d . . . . .
H4A H 0.053481 0.797452 -0.045125 0.028 Uiso 1 1 calc R U . . .
H4B H 0.186363 0.814990 0.009052 0.028 Uiso 1 1 calc R U . . .
C1 C 0.6928(4) 0.8353(3) 0.5959(3) 0.0147(9) Uani 1 1 d . . . . .
H1 H 0.727474 0.839827 0.546508 0.018 Uiso 1 1 calc R U . . .
C2 C 0.7716(4) 0.8179(3) 0.6769(3) 0.0175(9) Uani 1 1 d . . . . .
H2 H 0.858571 0.809708 0.682714 0.021 Uiso 1 1 calc R U . . .
C3 C 0.7229(4) 0.8123(3) 0.7501(3) 0.0151(9) Uani 1 1 d . . . . .
C4 C 0.5936(4) 0.8214(3) 0.7371(3) 0.0151(9) Uani 1 1 d . . . . .
H4 H 0.556053 0.816139 0.785085 0.018 Uiso 1 1 calc R U . . .
C5 C 0.5216(4) 0.8381(3) 0.6535(3) 0.0141(9) Uani 1 1 d . . . . .
H5 H 0.433912 0.844273 0.645305 0.017 Uiso 1 1 calc R U . . .
C6 C 0.8131(4) 0.7967(4) 0.8384(3) 0.0232(5) Uani 1 1 d . . . . .
C7 C 0.3598(4) 0.8750(4) 0.2533(3) 0.0247(10) Uani 1 1 d . . . . .
H7 H 0.443525 0.894575 0.257170 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2822(4) 0.8579(4) 0.1707(3) 0.0251(11) Uani 1 1 d . . . . .
H8 H 0.312837 0.864686 0.119640 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1589(4) 0.8305(3) 0.1639(3) 0.0159(9) Uani 1 1 d . . . . .
C10 C 0.1214(4) 0.8202(4) 0.2406(3) 0.0212(10) Uani 1 1 d . . . . .
H10 H 0.038514 0.800235 0.238816 0.025 Uiso 1 1 calc R U . . .
C11 C 0.2050(4) 0.8391(3) 0.3206(3) 0.0204(10) Uani 1 1 d . . . . .
H11 H 0.176786 0.832965 0.372648 0.024 Uiso 1 1 calc R U . . .
C12 C 0.0658(4) 0.8104(4) 0.0779(3) 0.0235(5) Uani 1 1 d . . . . .
C18 C 0.3325(4) 1.0059(3) 0.5617(3) 0.0137(9) Uani 1 1 d . . . . .
C19 C 0.2259(4) 1.0008(3) 0.6021(3) 0.0208(10) Uani 1 1 d . . . . .
C20 C 0.1190(5) 0.9495(4) 0.5798(4) 0.0419(15) Uani 1 1 d . . . . .
H20 H 0.093279 0.905492 0.531856 0.050 Uiso 1 1 calc R U . . .
C21 C 0.0517(6) 0.9753(5) 0.6439(5) 0.0565(19) Uani 1 1 d . . . . .
H21 H -0.028137 0.951641 0.646604 0.068 Uiso 1 1 calc R U . . .
C22 C 0.1226(5) 1.0387(5) 0.6986(4) 0.0473(16) Uani 1 1 d . . . . .
H22 H 0.100322 1.067637 0.747507 0.057 Uiso 1 1 calc R U . . .
O3 O 0.5096(2) 0.7210(2) 0.41759(18) 0.0155(6) Uani 1 1 d . . . . .
O4 O 0.3544(3) 0.7262(2) 0.48272(18) 0.0162(6) Uani 1 1 d . . . . .
O5 O 0.2999(3) 0.5313(3) 0.4451(2) 0.0288(8) Uani 1 1 d . . . . .
C13 C 0.4231(4) 0.6789(3) 0.4432(3) 0.0155(6) Uani 1 1 d . . . . .
C14 C 0.3972(4) 0.5752(3) 0.4219(3) 0.0155(6) Uani 1 1 d . . . . .
C15 C 0.4564(4) 0.5116(3) 0.3817(3) 0.0139(9) Uani 1 1 d . . . . .
H15 H 0.527744 0.524622 0.360094 0.017 Uiso 1 1 calc R U . . .
C16 C 0.3920(5) 0.4207(3) 0.3775(3) 0.0246(10) Uani 1 1 d . . . . .
H16 H 0.412199 0.361034 0.352754 0.030 Uiso 1 1 calc R U . . .
C17 C 0.2972(5) 0.4355(4) 0.4151(3) 0.0275(11) Uani 1 1 d . . . . .
H17 H 0.237216 0.387397 0.420411 0.033 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 O7 2.015(3) 3_676 ?
Zn1 O6 2.020(3) . ?
Zn1 N1 2.144(4) . ?
Zn1 N3 2.148(3) . ?
Zn1 O3 2.220(3) . ?
Zn1 O4 2.295(3) . ?
Zn1 C13 2.586(4) . ?
O1 C6 1.234(5) . ?
O2 C12 1.244(5) . ?
O6 C18 1.252(5) . ?
O7 C18 1.270(5) . ?
O8 C22 1.354(6) . ?
O8 C19 1.374(5) . ?
N1 C5 1.328(5) . ?
N1 C1 1.351(5) . ?
N2 C6 1.326(5) . ?
N3 C7 1.331(5) . ?
N3 C11 1.334(5) . ?
N4 C12 1.317(5) . ?
C1 C2 1.375(6) . ?
C2 C3 1.389(6) . ?
C3 C4 1.399(5) . ?
C3 C6 1.511(6) . ?
C4 C5 1.379(6) . ?
C7 C8 1.390(6) . ?
C8 C9 1.392(6) . ?
C9 C10 1.377(6) . ?
C9 C12 1.511(6) . ?
C10 C11 1.389(6) . ?
C18 C19 1.474(6) . ?
C19 C20 1.342(7) . ?
C20 C21 1.437(8) . ?
C21 C22 1.329(9) . ?
O3 C13 1.263(5) . ?
O4 C13 1.269(5) . ?
O5 C14 1.357(5) . ?
O5 C17 1.385(6) . ?
C13 C14 1.463(6) . ?
C14 C15 1.335(6) . ?
C15 C16 1.420(6) . ?
C16 C17 1.340(7) . ?

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
O7 Zn1 O6 118.36(12) 3_676 . ?
O7 Zn1 N1 96.52(12) 3_676 . ?
O6 Zn1 N1 93.93(13) . . ?
O7 Zn1 N3 90.22(13) 3_676 . ?
O6 Zn1 N3 88.25(13) . . ?
N1 Zn1 N3 170.86(14) . . ?
O7 Zn1 O3 91.51(11) 3_676 . ?
O6 Zn1 O3 149.39(11) . . ?
N1 Zn1 O3 88.77(12) . . ?
N3 Zn1 O3 84.88(12) . . ?
O7 Zn1 O4 149.98(11) 3_676 . ?
O6 Zn1 O4 91.39(11) . . ?
N1 Zn1 O4 84.52(12) . . ?
N3 Zn1 O4 86.55(12) . . ?
O3 Zn1 O4 58.48(10) . . ?
O7 Zn1 C13 120.62(13) 3_676 . ?
O6 Zn1 C13 120.32(13) . . ?
N1 Zn1 C13 87.96(13) . . ?
N3 Zn1 C13 83.29(14) . . ?
O3 Zn1 C13 29.21(11) . . ?
O4 Zn1 C13 29.37(11) . . ?
C18 O6 Zn1 134.3(3) . . ?
C18 O7 Zn1 131.5(3) . 3_676 ?
C22 O8 C19 105.8(4) . . ?
C5 N1 C1 117.6(4) . . ?
C5 N1 Zn1 121.8(3) . . ?
C1 N1 Zn1 120.5(3) . . ?
C7 N3 C11 117.5(4) . . ?
C7 N3 Zn1 122.9(3) . . ?
C11 N3 Zn1 118.8(3) . . ?
N1 C1 C2 122.7(4) . . ?
C1 C2 C3 119.5(4) . . ?
C2 C3 C4 117.7(4) . . ?
C2 C3 C6 117.9(4) . . ?
C4 C3 C6 124.4(4) . . ?
C5 C4 C3 118.8(4) . . ?
N1 C5 C4 123.6(4) . . ?
O1 C6 N2 123.5(4) . . ?
O1 C6 C3 118.4(4) . . ?
N2 C6 C3 118.0(4) . . ?
N3 C7 C8 123.5(4) . . ?
C7 C8 C9 118.9(4) . . ?
C10 C9 C8 117.5(4) . . ?
C10 C9 C12 118.8(4) . . ?
C8 C9 C12 123.7(4) . . ?
C9 C10 C11 119.9(4) . . ?
N3 C11 C10 122.7(4) . . ?
O2 C12 N4 123.0(4) . . ?
O2 C12 C9 118.6(4) . . ?
N4 C12 C9 118.4(4) . . ?
O6 C18 O7 126.8(4) . . ?
O6 C18 C19 116.0(4) . . ?
O7 C18 C19 117.2(4) . . ?
C20 C19 O8 110.9(4) . . ?
C20 C19 C18 131.1(5) . . ?
O8 C19 C18 118.0(4) . . ?
C19 C20 C21 105.3(5) . . ?
C22 C21 C20 106.8(5) . . ?
C21 C22 O8 111.2(5) . . ?
C13 O3 Zn1 91.7(2) . . ?
C13 O4 Zn1 88.1(2) . . ?
C14 O5 C17 105.9(4) . . ?
O3 C13 O4 121.3(4) . . ?
O3 C13 C14 119.0(4) . . ?
O4 C13 C14 119.6(4) . . ?
O3 C13 Zn1 59.1(2) . . ?
O4 C13 Zn1 62.5(2) . . ?
C14 C13 Zn1 170.8(3) . . ?
C15 C14 O5 110.9(4) . . ?
C15 C14 C13 130.0(4) . . ?
O5 C14 C13 119.1(4) . . ?
C14 C15 C16 106.8(4) . . ?
C17 C16 C15 106.6(4) . . ?
C16 C17 O5 109.8(4) . . ?

_refine_diff_density_max         0.443
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.100



####################################################################### 
# 
# 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_mo_C20ABB2_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2239453'
loop_
_audit_author_name
_audit_author_address
'M. Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2023-02-02 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H22 Cd N2 O9'
_chemical_formula_sum            'C24 H22 Cd N2 O9'
_chemical_formula_weight         594.83

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2175(3)
_cell_length_b                   11.0467(5)
_cell_length_c                   13.4532(6)
_cell_angle_alpha                104.477(2)
_cell_angle_beta                 101.662(2)
_cell_angle_gamma                109.6270(10)
_cell_volume                     1186.22(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9464
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      28.74

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.061
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.012
_exptl_absorpt_coefficient_mu    0.978
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5736
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66566
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_av_R_equivalents  0.1313
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.085
_diffrn_reflns_theta_max         30.621
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7294
_reflns_number_gt                5785
_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       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0287P)²+2.0525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7294
_refine_ls_number_parameters     333
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.35694(3) 0.69100(2) 0.59974(2) 0.02025(7) Uani 1 1 d . . . . .
O1 O 0.6010(3) 0.8382(2) 0.7357(2) 0.0271(5) Uani 1 1 d . . . . .
O2 O 0.6145(3) 0.6506(2) 0.63912(19) 0.0244(5) Uani 1 1 d . . . . .
O3 O 0.9353(3) 0.7417(3) 0.7701(2) 0.0307(5) Uani 1 1 d . . . . .
O4 O 0.2973(3) 0.8820(3) 0.6458(2) 0.0279(5) Uani 1 1 d . . . . .
O5 O 0.0776(3) 0.6956(2) 0.54402(19) 0.0258(5) Uani 1 1 d . . . . .
O6 O -0.1110(3) 0.8490(3) 0.5517(3) 0.0424(7) Uani 1 1 d . . . . .
O7 O -0.0748(3) 0.3360(4) 0.9118(3) 0.0506(8) Uani 1 1 d . . . . .
O8 O 0.5688(3) 0.7390(3) 0.1137(2) 0.0375(6) Uani 1 1 d . . . . .
O9 O 0.2358(3) 0.4689(2) 0.4851(2) 0.0276(5) Uani 1 1 d D . . . .
H9OA H 0.268(4) 0.430(3) 0.442(2) 0.033 Uiso 1 1 d D U . . .
H9OB H 0.151(4) 0.416(4) 0.484(3) 0.033 Uiso 1 1 d D U . . .
N1 N 0.2599(3) 0.5927(3) 0.7229(2) 0.0234(5) Uani 1 1 d . . . . .
N2 N 0.4162(3) 0.7379(3) 0.4476(2) 0.0221(5) Uani 1 1 d . . . . .
C1 C 0.6775(3) 0.7652(3) 0.7145(2) 0.0190(6) Uani 1 1 d . . . . .
C2 C 0.8485(4) 0.8192(4) 0.7818(3) 0.0234(6) Uani 1 1 d . . . . .
C3 C 0.9415(4) 0.9437(4) 0.8574(3) 0.0298(7) Uani 1 1 d . . . . .
H3 H 0.909488 1.016547 0.880355 0.036 Uiso 1 1 calc R U . . .
C4 C 1.0976(5) 0.9442(4) 0.8959(3) 0.0392(9) Uani 1 1 d . . . . .
H4 H 1.190249 1.017647 0.949775 0.047 Uiso 1 1 calc R U . . .
C5 C 1.0885(4) 0.8216(4) 0.8418(3) 0.0323(8) Uani 1 1 d . . . . .
H5 H 1.175461 0.793420 0.851443 0.039 Uiso 1 1 calc R U . . .
C6 C 0.1471(3) 0.8217(3) 0.5985(2) 0.0202(6) Uani 1 1 d . . . . .
C7 C 0.0511(4) 0.9049(4) 0.6083(3) 0.0255(7) Uani 1 1 d . . . . .
C8 C 0.1003(5) 1.0344(4) 0.6649(3) 0.0420(10) Uani 1 1 d . . . . .
H8 H 0.206780 1.096568 0.710359 0.050 Uiso 1 1 calc R U . . .
C9 C -0.0448(6) 1.0622(5) 0.6427(4) 0.0489(11) Uani 1 1 d . . . . .
H9 H -0.050803 1.147206 0.672786 0.059 Uiso 1 1 calc R U . . .
C10 C -0.1641(6) 0.9505(5) 0.5748(4) 0.0459(11) Uani 1 1 d . . . . .
H10 H -0.271798 0.941175 0.545784 0.055 Uiso 1 1 calc R U . . .
C11 C 0.3590(4) 0.6026(4) 0.8152(3) 0.0249(7) Uani 1 1 d . . . . .
H11 H 0.471666 0.657308 0.834089 0.030 Uiso 1 1 calc R U . . .
C12 C 0.3053(4) 0.5370(4) 0.8843(3) 0.0274(7) Uani 1 1 d . . . . .
H12 H 0.379988 0.544967 0.948180 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1406(4) 0.4593(3) 0.8588(3) 0.0249(7) Uani 1 1 d . . . . .
C14 C 0.0371(4) 0.4505(4) 0.7643(3) 0.0282(7) Uani 1 1 d . . . . .
H14 H -0.076498 0.399771 0.745349 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1001(4) 0.5159(4) 0.6978(3) 0.0271(7) Uani 1 1 d . . . . .
H15 H 0.028299 0.506502 0.632082 0.032 Uiso 1 1 calc R U . . .
C16 C 0.0710(4) 0.3854(4) 0.9306(3) 0.0319(8) Uani 1 1 d . . . . .
C17 C 0.1854(5) 0.3771(5) 1.0216(3) 0.0413(10) Uani 1 1 d . . . . .
H17A H 0.254315 0.335675 0.993539 0.062 Uiso 1 1 calc R U . . .
H17B H 0.123797 0.320847 1.057171 0.062 Uiso 1 1 calc R U . . .
H17C H 0.253489 0.469360 1.073833 0.062 Uiso 1 1 calc R U . . .
C18 C 0.3793(4) 0.8317(3) 0.4143(3) 0.0231(6) Uani 1 1 d . . . . .
H18 H 0.334683 0.883382 0.456209 0.028 Uiso 1 1 calc R U . . .
C19 C 0.4033(4) 0.8570(3) 0.3212(3) 0.0233(6) Uani 1 1 d . . . . .
H19 H 0.375917 0.924594 0.300264 0.028 Uiso 1 1 calc R U . . .
C20 C 0.4677(4) 0.7818(3) 0.2600(3) 0.0238(6) Uani 1 1 d . . . . .
C21 C 0.5066(4) 0.6854(4) 0.2950(3) 0.0278(7) Uani 1 1 d . . . . .
H21 H 0.551476 0.632523 0.254646 0.033 Uiso 1 1 calc R U . . .
C22 C 0.4803(4) 0.6661(4) 0.3886(3) 0.0270(7) Uani 1 1 d . . . . .
H22 H 0.508389 0.600098 0.411693 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4998(4) 0.8017(4) 0.1577(3) 0.0275(7) Uani 1 1 d . . . . .
C24 C 0.4433(5) 0.8945(4) 0.1137(3) 0.0323(8) Uani 1 1 d . . . . .
H24A H 0.325197 0.860979 0.096424 0.048 Uiso 1 1 calc R U . . .
H24B H 0.472933 0.896621 0.047978 0.048 Uiso 1 1 calc R U . . .
H24C H 0.494571 0.986946 0.167661 0.048 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 O9 2.284(2) . ?
Cd1 O4 2.324(2) . ?
Cd1 O1 2.333(2) . ?
Cd1 N2 2.356(3) . ?
Cd1 N1 2.361(3) . ?
Cd1 O2 2.537(2) . ?
Cd1 O5 2.553(2) . ?
O1 C1 1.255(4) . ?
O2 C1 1.263(4) . ?
O3 C2 1.358(4) . ?
O3 C5 1.374(4) . ?
O4 C6 1.256(4) . ?
O5 C6 1.260(4) . ?
O6 C10 1.360(5) . ?
O6 C7 1.371(4) . ?
O7 C16 1.212(4) . ?
O8 C23 1.215(4) . ?
N1 C11 1.339(4) . ?
N1 C15 1.349(4) . ?
N2 C22 1.341(4) . ?
N2 C18 1.341(4) . ?
C1 C2 1.477(4) . ?
C2 C3 1.347(5) . ?
C3 C4 1.425(5) . ?
C4 C5 1.333(6) . ?
C6 C7 1.476(4) . ?
C7 C8 1.309(5) . ?
C8 C9 1.460(7) . ?
C9 C10 1.298(7) . ?
C11 C12 1.385(5) . ?
C12 C13 1.387(5) . ?
C13 C14 1.386(5) . ?
C13 C16 1.517(5) . ?
C14 C15 1.383(5) . ?
C16 C17 1.490(5) . ?
C18 C19 1.393(4) . ?
C19 C20 1.382(5) . ?
C20 C21 1.387(5) . ?
C20 C23 1.518(4) . ?
C21 C22 1.382(5) . ?
C23 C24 1.486(5) . ?

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
O9 Cd1 O4 139.19(9) . . ?
O9 Cd1 O1 138.58(9) . . ?
O4 Cd1 O1 82.19(8) . . ?
O9 Cd1 N2 83.87(9) . . ?
O4 Cd1 N2 90.66(9) . . ?
O1 Cd1 N2 100.88(9) . . ?
O9 Cd1 N1 83.02(9) . . ?
O4 Cd1 N1 97.87(9) . . ?
O1 Cd1 N1 90.40(9) . . ?
N2 Cd1 N1 166.71(9) . . ?
O9 Cd1 O2 85.75(8) . . ?
O4 Cd1 O2 134.50(8) . . ?
O1 Cd1 O2 53.81(8) . . ?
N2 Cd1 O2 87.34(8) . . ?
N1 Cd1 O2 93.82(8) . . ?
O9 Cd1 O5 86.14(8) . . ?
O4 Cd1 O5 53.63(8) . . ?
O1 Cd1 O5 134.02(8) . . ?
N2 Cd1 O5 92.54(8) . . ?
N1 Cd1 O5 84.45(8) . . ?
O2 Cd1 O5 171.86(7) . . ?
C1 O1 Cd1 96.51(19) . . ?
C1 O2 Cd1 86.84(17) . . ?
C2 O3 C5 106.2(3) . . ?
C6 O4 Cd1 97.1(2) . . ?
C6 O5 Cd1 86.38(17) . . ?
C10 O6 C7 107.0(3) . . ?
C11 N1 C15 117.7(3) . . ?
C11 N1 Cd1 122.5(2) . . ?
C15 N1 Cd1 119.7(2) . . ?
C22 N2 C18 118.2(3) . . ?
C22 N2 Cd1 120.6(2) . . ?
C18 N2 Cd1 121.1(2) . . ?
O1 C1 O2 122.8(3) . . ?
O1 C1 C2 117.1(3) . . ?
O2 C1 C2 120.1(3) . . ?
C3 C2 O3 110.5(3) . . ?
C3 C2 C1 128.9(3) . . ?
O3 C2 C1 120.6(3) . . ?
C2 C3 C4 106.3(3) . . ?
C5 C4 C3 106.7(3) . . ?
C4 C5 O3 110.4(3) . . ?
O4 C6 O5 122.9(3) . . ?
O4 C6 C7 117.3(3) . . ?
O5 C6 C7 119.9(3) . . ?
C8 C7 O6 110.8(3) . . ?
C8 C7 C6 128.5(3) . . ?
O6 C7 C6 120.7(3) . . ?
C7 C8 C9 104.6(4) . . ?
C10 C9 C8 108.1(4) . . ?
C9 C10 O6 109.4(4) . . ?
N1 C11 C12 123.2(3) . . ?
C11 C12 C13 119.0(3) . . ?
C14 C13 C12 118.1(3) . . ?
C14 C13 C16 119.4(3) . . ?
C12 C13 C16 122.5(3) . . ?
C15 C14 C13 119.7(3) . . ?
N1 C15 C14 122.4(3) . . ?
O7 C16 C17 122.8(3) . . ?
O7 C16 C13 118.8(3) . . ?
C17 C16 C13 118.4(3) . . ?
N2 C18 C19 123.1(3) . . ?
C20 C19 C18 118.6(3) . . ?
C19 C20 C21 118.2(3) . . ?
C19 C20 C23 122.9(3) . . ?
C21 C20 C23 118.9(3) . . ?
C22 C21 C20 120.2(3) . . ?
N2 C22 C21 121.8(3) . . ?
O8 C23 C24 122.3(3) . . ?
O8 C23 C20 118.5(3) . . ?
C24 C23 C20 119.1(3) . . ?

_refine_diff_density_max         1.535
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.130



####################################################################### 
# 
# 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_mo_C20AA78A_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2239455'
loop_
_audit_author_name
_audit_author_address
'M. Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2023-02-02 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H15 Cd N O8, C10 H10 Cd O8'
_chemical_formula_sum            'C27 H25 Cd2 N O16'
_chemical_formula_weight         844.28

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   12.3981(6)
_cell_length_b                   8.4459(3)
_cell_length_c                   15.1806(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.276(2)
_cell_angle_gamma                90
_cell_volume                     1540.52(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9442
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      30.72

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_F_000             836
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.457
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37126
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.439
_diffrn_reflns_theta_max         30.732
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9453
_reflns_number_gt                9106
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.875
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.999

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+1.8671P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.18(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9453
_refine_ls_number_parameters     402
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0658
_refine_ls_wR_factor_gt          0.0645
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.036
_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 0.55950(2) 0.10819(3) 0.06892(2) 0.01493(6) Uani 1 1 d . . . . .
O1 O 0.5454(3) 0.0978(5) 0.2150(2) 0.0331(8) Uani 1 1 d . . . . .
O2 O 0.4411(3) 0.2943(5) 0.1480(3) 0.0365(8) Uani 1 1 d . . . . .
O4 O 0.3938(2) 0.0989(4) -0.03623(19) 0.0196(5) Uani 1 1 d . . . . .
O5 O 0.4585(2) 0.3379(4) -0.0561(2) 0.0184(6) Uani 1 1 d . . . . .
O6 O 0.2514(2) 0.4319(4) -0.15401(19) 0.0205(5) Uani 1 1 d . . . . .
O7 O 0.6867(3) 0.3049(3) 0.0913(2) 0.0203(6) Uani 1 1 d D . . . .
H7A H 0.737(3) 0.314(6) 0.136(2) 0.024 Uiso 1 1 d D U . . .
H7B H 0.663(4) 0.392(3) 0.077(3) 0.030 Uiso 1 1 d D U . . .
O8 O 0.6431(3) 0.0530(4) -0.0478(2) 0.0225(6) Uani 1 1 d D . . . .
H8A H 0.612(4) -0.015(4) -0.082(3) 0.027 Uiso 1 1 d D U . . .
H8B H 0.640(5) 0.133(3) -0.077(3) 0.027 Uiso 1 1 d D U . . .
C1 C 0.4783(4) 0.2086(5) 0.2154(3) 0.0189(8) Uani 1 1 d . . . . .
O3 O 0.3594(3) 0.3447(5) 0.3006(3) 0.0566(7) Uani 1 1 d G . . . .
C2 C 0.4419(4) 0.2306(6) 0.2958(3) 0.0566(7) Uani 1 1 d G . . . .
C3 C 0.4749(4) 0.1543(5) 0.3816(3) 0.0566(7) Uani 1 1 d G . . . .
H3 H 0.529003 0.072780 0.397517 0.068 Uiso 1 1 calc R U . . .
C4 C 0.4129(4) 0.2213(6) 0.4395(2) 0.0566(7) Uani 1 1 d G . . . .
H4 H 0.418162 0.192436 0.500879 0.068 Uiso 1 1 calc R U . . .
C5 C 0.3415(4) 0.3390(5) 0.3894(3) 0.0566(7) Uani 1 1 d G . . . .
H5 H 0.290655 0.402647 0.411467 0.068 Uiso 1 1 calc R U . . .
C6 C 0.3806(3) 0.2378(5) -0.0689(3) 0.0167(7) Uani 1 1 d . . . . .
C7 C 0.2687(3) 0.2801(5) -0.1215(3) 0.0168(7) Uani 1 1 d . . . . .
C8 C 0.1737(4) 0.1953(5) -0.1464(3) 0.0219(8) Uani 1 1 d . . . . .
H8 H 0.163902 0.087617 -0.132069 0.026 Uiso 1 1 calc R U . . .
C9 C 0.0908(4) 0.2985(5) -0.1983(3) 0.0247(9) Uani 1 1 d . . . . .
H9 H 0.015329 0.273198 -0.225652 0.030 Uiso 1 1 calc R U . . .
C10 C 0.1414(4) 0.4392(6) -0.2006(3) 0.0245(8) Uani 1 1 d . . . . .
H10 H 0.105741 0.530992 -0.230399 0.029 Uiso 1 1 calc R U . . .
Cd2 Cd 0.93453(2) 0.42749(3) 0.45874(2) 0.01679(6) Uani 1 1 d . . . . .
O9 O 1.0055(2) 0.4244(5) 0.33650(19) 0.0221(6) Uani 1 1 d . . . . .
O10 O 0.8551(3) 0.3148(4) 0.2438(2) 0.0225(6) Uani 1 1 d . . . . .
O11 O 1.1053(3) 0.4499(6) 0.1961(3) 0.0446(10) Uani 1 1 d . . . . .
O12 O 0.9456(3) 0.6998(4) 0.4710(2) 0.0186(6) Uani 1 1 d . . . . .
O13 O 0.8827(3) 0.9443(4) 0.4481(2) 0.0242(6) Uani 1 1 d . . . . .
O14 O 0.7539(3) 0.5766(3) 0.3726(2) 0.0255(7) Uani 1 1 d . . . . .
O15 O 0.6732(4) 0.2717(6) 0.8247(3) 0.0468(11) Uani 1 1 d . . . . .
O16 O 0.8025(3) 0.2378(4) 0.3969(2) 0.0211(6) Uani 1 1 d D . . . .
H16A H 0.818(5) 0.247(7) 0.349(2) 0.025 Uiso 1 1 d D U . . .
H16B H 0.825(4) 0.150(3) 0.412(4) 0.025 Uiso 1 1 d D U . . .
N1 N 0.8591(3) 0.4235(5) 0.5832(2) 0.0245(7) Uani 1 1 d . . . . .
C11 C 0.9514(4) 0.3731(5) 0.2606(3) 0.0193(7) Uani 1 1 d . . . . .
C12 C 1.0053(3) 0.3769(5) 0.1843(3) 0.0220(8) Uani 1 1 d . . . . .
C13 C 0.9706(4) 0.3159(6) 0.0992(3) 0.0292(10) Uani 1 1 d . . . . .
H13 H 0.904568 0.257486 0.074646 0.035 Uiso 1 1 calc R U . . .
C14 C 1.0561(6) 0.3591(9) 0.0541(5) 0.0524(18) Uani 1 1 d . . . . .
H14 H 1.056632 0.336823 -0.007103 0.063 Uiso 1 1 calc R U . . .
C15 C 1.1332(6) 0.4355(11) 0.1143(5) 0.0620(19) Uani 1 1 d . . . . .
H15 H 1.199917 0.475663 0.102598 0.074 Uiso 1 1 calc R U . . .
C16 C 0.8690(4) 0.7979(5) 0.4357(3) 0.0185(7) Uani 1 1 d . . . . .
C17 C 0.7627(4) 0.7391(5) 0.3803(3) 0.0183(8) Uani 1 1 d . . . . .
C18 C 0.6676(4) 0.8079(6) 0.3322(3) 0.0247(9) Uani 1 1 d . . . . .
H18 H 0.652592 0.918181 0.326041 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5949(4) 0.6832(6) 0.2929(3) 0.0294(10) Uani 1 1 d . . . . .
H19 H 0.521653 0.693715 0.255368 0.035 Uiso 1 1 calc R U . . .
C20 C 0.6501(4) 0.5469(6) 0.3190(4) 0.0333(11) Uani 1 1 d . . . . .
H20 H 0.620804 0.444235 0.302390 0.040 Uiso 1 1 calc R U . . .
C21 C 0.8099(8) 0.2921(8) 0.6022(4) 0.064(2) Uani 1 1 d . . . . .
H21 H 0.802413 0.205106 0.561510 0.077 Uiso 1 1 calc R U . . .
C22 C 0.7691(7) 0.2772(8) 0.6789(4) 0.058(2) Uani 1 1 d . . . . .
H22 H 0.736706 0.180333 0.691116 0.070 Uiso 1 1 calc R U . . .
C23 C 0.7758(4) 0.4034(5) 0.7372(3) 0.0241(9) Uani 1 1 d . . . . .
C24 C 0.8298(4) 0.5376(5) 0.7198(3) 0.0250(9) Uani 1 1 d . . . . .
H24 H 0.840183 0.625043 0.760374 0.030 Uiso 1 1 calc R U . . .
C25 C 0.8693(4) 0.5426(5) 0.6411(3) 0.0242(8) Uani 1 1 d . . . . .
H25 H 0.905226 0.636305 0.628700 0.029 Uiso 1 1 calc R U . . .
C26 C 0.7331(4) 0.3841(6) 0.8215(3) 0.0280(9) Uani 1 1 d . . . . .
C27 C 0.7672(5) 0.5008(7) 0.8970(3) 0.0348(11) Uani 1 1 d . . . . .
H27A H 0.848618 0.506179 0.916012 0.052 Uiso 1 1 calc R U . . .
H27B H 0.738100 0.467427 0.948497 0.052 Uiso 1 1 calc R U . . .
H27C H 0.737309 0.605345 0.876053 0.052 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 O7 2.258(3) . ?
Cd1 O1 2.270(3) . ?
Cd1 O4 2.271(3) . ?
Cd1 O5 2.297(3) 2_645 ?
Cd1 O8 2.310(3) . ?
Cd1 O2 2.633(4) . ?
O1 C1 1.253(5) . ?
O2 C1 1.245(5) . ?
O4 C6 1.269(5) . ?
O5 C6 1.262(5) . ?
O6 C7 1.371(5) . ?
O6 C10 1.374(5) . ?
C1 C2 1.415(5) . ?
O3 C5 1.4200 . ?
O3 C2 1.4200 . ?
C2 C3 1.4200 . ?
C3 C4 1.4200 . ?
C4 C5 1.4200 . ?
C6 C7 1.464(5) . ?
C7 C8 1.351(6) . ?
C8 C9 1.427(6) . ?
C9 C10 1.348(7) . ?
Cd2 O9 2.241(3) . ?
Cd2 N1 2.306(3) . ?
Cd2 O12 2.309(3) . ?
Cd2 O16 2.317(3) . ?
Cd2 O13 2.361(3) 2_746 ?
Cd2 O12 2.502(3) 2_746 ?
Cd2 O14 2.621(3) . ?
O9 C11 1.259(5) . ?
O10 C11 1.258(5) . ?
O11 C12 1.357(6) . ?
O11 C15 1.375(8) . ?
O12 C16 1.274(5) . ?
O13 C16 1.256(5) . ?
O14 C20 1.365(6) . ?
O14 C17 1.379(5) . ?
O15 C26 1.215(6) . ?
N1 C25 1.321(6) . ?
N1 C21 1.332(7) . ?
C11 C12 1.473(6) . ?
C12 C13 1.359(6) . ?
C13 C14 1.442(8) . ?
C14 C15 1.317(11) . ?
C16 C17 1.464(6) . ?
C17 C18 1.355(6) . ?
C18 C19 1.419(7) . ?
C19 C20 1.348(7) . ?
C21 C22 1.384(8) . ?
C22 C23 1.375(8) . ?
C23 C24 1.375(6) . ?
C23 C26 1.508(6) . ?
C24 C25 1.398(6) . ?
C26 C27 1.491(7) . ?

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
O7 Cd1 O1 95.80(14) . . ?
O7 Cd1 O4 127.46(11) . . ?
O1 Cd1 O4 114.28(12) . . ?
O7 Cd1 O5 142.53(11) . 2_645 ?
O1 Cd1 O5 90.84(14) . 2_645 ?
O4 Cd1 O5 81.60(11) . 2_645 ?
O7 Cd1 O8 80.50(12) . . ?
O1 Cd1 O8 154.04(12) . . ?
O4 Cd1 O8 87.32(11) . . ?
O5 Cd1 O8 77.72(11) 2_645 . ?
O7 Cd1 O2 86.52(12) . . ?
O1 Cd1 O2 52.52(12) . . ?
O4 Cd1 O2 80.32(12) . . ?
O5 Cd1 O2 125.32(11) 2_645 . ?
O8 Cd1 O2 151.18(11) . . ?
C1 O1 Cd1 100.7(3) . . ?
C1 O2 Cd1 83.8(3) . . ?
C6 O4 Cd1 104.5(2) . . ?
C6 O5 Cd1 126.7(3) . 2_655 ?
C7 O6 C10 105.9(3) . . ?
O2 C1 O1 122.9(4) . . ?
O2 C1 C2 120.0(4) . . ?
O1 C1 C2 117.1(4) . . ?
C5 O3 C2 108.0 . . ?
C1 C2 O3 121.4(3) . . ?
C1 C2 C3 130.6(3) . . ?
O3 C2 C3 108.0 . . ?
C4 C3 C2 108.0 . . ?
C5 C4 C3 108.0 . . ?
C4 C5 O3 108.0 . . ?
O5 C6 O4 122.7(4) . . ?
O5 C6 C7 120.4(4) . . ?
O4 C6 C7 116.9(4) . . ?
C8 C7 O6 110.3(3) . . ?
C8 C7 C6 131.8(4) . . ?
O6 C7 C6 117.9(3) . . ?
C7 C8 C9 106.8(4) . . ?
C10 C9 C8 106.1(4) . . ?
C9 C10 O6 110.9(4) . . ?
O9 Cd2 N1 178.31(16) . . ?
O9 Cd2 O12 92.89(13) . . ?
N1 Cd2 O12 88.66(13) . . ?
O9 Cd2 O16 92.24(12) . . ?
N1 Cd2 O16 86.15(13) . . ?
O12 Cd2 O16 138.03(11) . . ?
O9 Cd2 O13 88.97(11) . 2_746 ?
N1 Cd2 O13 91.92(12) . 2_746 ?
O12 Cd2 O13 82.10(11) . 2_746 ?
O16 Cd2 O13 139.63(11) . 2_746 ?
O9 Cd2 O12 91.78(12) . 2_746 ?
N1 Cd2 O12 87.58(13) . 2_746 ?
O12 Cd2 O12 135.55(5) . 2_746 ?
O16 Cd2 O12 85.82(10) . 2_746 ?
O13 Cd2 O12 53.81(10) 2_746 2_746 ?
O9 Cd2 O14 93.10(11) . . ?
N1 Cd2 O14 86.92(13) . . ?
O12 Cd2 O14 65.67(10) . . ?
O16 Cd2 O14 72.47(11) . . ?
O13 Cd2 O14 147.77(10) 2_746 . ?
O12 Cd2 O14 157.91(10) 2_746 . ?
C11 O9 Cd2 122.2(3) . . ?
C12 O11 C15 105.4(5) . . ?
C16 O12 Cd2 126.2(3) . . ?
C16 O12 Cd2 89.0(2) . 2_756 ?
Cd2 O12 Cd2 144.80(14) . 2_756 ?
C16 O13 Cd2 96.0(3) . 2_756 ?
C20 O14 C17 106.1(4) . . ?
C20 O14 Cd2 140.6(3) . . ?
C17 O14 Cd2 113.3(2) . . ?
C25 N1 C21 117.6(4) . . ?
C25 N1 Cd2 122.9(3) . . ?
C21 N1 Cd2 119.3(4) . . ?
O10 C11 O9 125.8(4) . . ?
O10 C11 C12 116.1(4) . . ?
O9 C11 C12 118.0(4) . . ?
O11 C12 C13 111.2(4) . . ?
O11 C12 C11 118.9(4) . . ?
C13 C12 C11 129.9(4) . . ?
C12 C13 C14 105.0(5) . . ?
C15 C14 C13 106.7(5) . . ?
C14 C15 O11 111.6(5) . . ?
O13 C16 O12 121.1(4) . . ?
O13 C16 C17 119.3(4) . . ?
O12 C16 C17 119.5(4) . . ?
C18 C17 O14 109.9(4) . . ?
C18 C17 C16 134.8(4) . . ?
O14 C17 C16 115.3(4) . . ?
C17 C18 C19 106.6(4) . . ?
C20 C19 C18 106.6(4) . . ?
C19 C20 O14 110.7(4) . . ?
N1 C21 C22 122.7(5) . . ?
C23 C22 C21 119.7(5) . . ?
C22 C23 C24 118.0(4) . . ?
C22 C23 C26 119.0(4) . . ?
C24 C23 C26 122.7(4) . . ?
C23 C24 C25 118.6(4) . . ?
N1 C25 C24 123.3(4) . . ?
O15 C26 C27 123.1(5) . . ?
O15 C26 C23 117.6(5) . . ?
C27 C26 C23 119.3(4) . . ?

_refine_diff_density_max         2.254
_refine_diff_density_min         -1.073
_refine_diff_density_rms         0.094



####################################################################### 
# 
# 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_mo_C20AAB26A_0m_a1
_database_code_depnum_ccdc_archive 'CCDC 2239456'
loop_
_audit_author_name
_audit_author_address
'M. Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2023-02-02 deposited with the CCDC.	2023-03-20 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H26 N2 O14 Zn2'
_chemical_formula_sum            'C34 H26 N2 O14 Zn2'
_chemical_formula_weight         817.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'

_cell_length_a                   11.7905(4)
_cell_length_b                   11.7905(4)
_cell_length_c                   23.9682(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3332.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9152
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      30.52

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.276
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    1.515
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6605
_exptl_absorpt_correction_T_max  0.7444
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microfocus
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            149278
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.925
_diffrn_reflns_theta_max         30.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10156
_reflns_number_gt                9552
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.956
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.999

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²+1.8327P] 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_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.457(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         10156
_refine_ls_number_parameters     472
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.038
_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 0.72041(3) 0.25225(3) 0.18771(2) 0.02385(8) Uani 1 1 d . . . . .
Zn2 Zn 0.74301(3) 0.26259(3) 0.06367(2) 0.02471(8) Uani 1 1 d . . . . .
O1 O 0.6424(2) 0.3978(2) 0.07565(11) 0.0359(6) Uani 1 1 d . . . . .
O2 O 0.6190(3) 0.3870(2) 0.16829(12) 0.0389(6) Uani 1 1 d . . . . .
O3 O 0.4994(3) 0.5903(3) 0.07391(13) 0.0460(7) Uani 1 1 d . U . . .
O4 O 0.8453(2) 0.1273(2) 0.08155(11) 0.0351(6) Uani 1 1 d . . . . .
O5 O 0.8223(2) 0.1110(2) 0.17402(10) 0.0344(6) Uani 1 1 d . . . . .
O6 O 0.9495(2) -0.0848(2) 0.17400(11) 0.0362(6) Uani 1 1 d . . . . .
O7 O 0.8818(2) 0.3653(2) 0.07783(10) 0.0313(5) Uani 1 1 d . . . . .
O8 O 0.8578(2) 0.3503(3) 0.17009(11) 0.0381(6) Uani 1 1 d . . . . .
O9 O 1.0787(2) 0.4898(2) 0.09553(11) 0.0352(6) Uani 1 1 d . . . . .
O10 O 0.6071(2) 0.1575(3) 0.08215(12) 0.0389(6) Uani 1 1 d . . . . .
O11 O 0.5851(2) 0.1510(2) 0.17499(11) 0.0346(6) Uani 1 1 d . . . . .
O12 O 0.4183(2) 0.0291(2) 0.06784(11) 0.0344(5) Uani 1 1 d . . . . .
O13 O 0.7110(3) 0.2246(3) 0.47865(13) 0.0515(8) Uani 1 1 d . . . . .
O14 O 0.6916(3) 0.2814(3) -0.22637(13) 0.0537(8) Uani 1 1 d . . . . .
N1 N 0.7331(2) 0.2604(2) 0.27205(14) 0.0221(6) Uani 1 1 d . . . . .
N2 N 0.7451(2) 0.2505(2) -0.02085(13) 0.0227(6) Uani 1 1 d . . . . .
C1 C 0.6033(3) 0.4309(3) 0.12144(16) 0.0284(6) Uani 1 1 d . . . . .
C2 C 0.5301(3) 0.5327(3) 0.11901(17) 0.0322(6) Uani 1 1 d . U . . .
C3 C 0.4901(3) 0.5833(3) 0.16501(14) 0.0246(5) Uani 1 1 d . U . . .
H3 H 0.501274 0.558887 0.202385 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4295(3) 0.6774(3) 0.14811(16) 0.0335(7) Uani 1 1 d . U . . .
H4 H 0.391299 0.729065 0.171993 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4338(3) 0.6835(3) 0.09220(17) 0.0363(7) Uani 1 1 d . . . . .
H5 H 0.399342 0.739598 0.069356 0.044 Uiso 1 1 calc R U . . .
C6 C 0.8599(3) 0.0793(3) 0.12769(14) 0.0261(6) Uani 1 1 d . . . . .
C7 C 0.9283(3) -0.0259(3) 0.12562(15) 0.0267(6) Uani 1 1 d . . . . .
C8 C 0.9723(3) -0.0818(3) 0.08158(16) 0.0358(7) Uani 1 1 d . . . . .
H8 H 0.969138 -0.060100 0.043438 0.043 Uiso 1 1 calc R U . . .
C9 C 1.0249(3) -0.1809(3) 0.1045(2) 0.0438(10) Uani 1 1 d . . . . .
H9 H 1.064375 -0.237499 0.084047 0.053 Uiso 1 1 calc R U . . .
C10 C 1.0089(3) -0.1800(3) 0.15916(19) 0.0406(9) Uani 1 1 d . . . . .
H10 H 1.034796 -0.236684 0.184279 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9086(3) 0.3854(2) 0.12766(14) 0.0249(6) Uani 1 1 d . . . . .
C12 C 1.0100(3) 0.4547(3) 0.13855(13) 0.0255(6) Uani 1 1 d . . . . .
C13 C 1.0539(3) 0.4857(3) 0.18833(16) 0.0379(8) Uani 1 1 d . . . . .
H13 H 1.023751 0.471072 0.224366 0.045 Uiso 1 1 calc R U . . .
C14 C 1.1583(4) 0.5469(3) 0.1745(2) 0.0477(11) Uani 1 1 d . . . . .
H14 H 1.209042 0.581568 0.200206 0.057 Uiso 1 1 calc R U . . .
C15 C 1.1686(3) 0.5448(3) 0.1198(2) 0.0427(9) Uani 1 1 d . . . . .
H15 H 1.230185 0.577128 0.099828 0.051 Uiso 1 1 calc R U . . .
C16 C 0.5567(3) 0.1278(3) 0.12569(15) 0.0264(6) Uani 1 1 d . . . . .
C17 C 0.4537(3) 0.0577(3) 0.12000(14) 0.0255(6) Uani 1 1 d . . . . .
C18 C 0.3802(3) 0.0156(3) 0.15807(14) 0.0279(6) Uani 1 1 d . . . . .
H18 H 0.384955 0.023204 0.197460 0.034 Uiso 1 1 calc R U . . .
C19 C 0.2949(3) -0.0421(3) 0.12769(16) 0.0338(7) Uani 1 1 d . . . . .
H19 H 0.231223 -0.080837 0.142764 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3213(3) -0.0316(3) 0.07371(16) 0.0368(7) Uani 1 1 d . . . . .
H20 H 0.278317 -0.062240 0.043762 0.044 Uiso 1 1 calc R U . . .
C21 C 0.8257(3) 0.3091(3) 0.29389(13) 0.0285(6) Uani 1 1 d . . . . .
H21 H 0.882316 0.338097 0.269537 0.034 Uiso 1 1 calc R U . . .
C22 C 0.8412(3) 0.3184(3) 0.35095(14) 0.0289(6) Uani 1 1 d . . . . .
H22 H 0.906935 0.354321 0.365466 0.035 Uiso 1 1 calc R U . . .
C23 C 0.7600(3) 0.2748(3) 0.38662(14) 0.0247(6) Uani 1 1 d . . . . .
C24 C 0.6647(3) 0.2238(3) 0.36394(13) 0.0276(6) Uani 1 1 d . . . . .
H24 H 0.607803 0.192686 0.387460 0.033 Uiso 1 1 calc R U . . .
C25 C 0.6537(2) 0.2189(3) 0.30657(14) 0.0252(6) Uani 1 1 d . . . . .
H25 H 0.587674 0.185044 0.291073 0.030 Uiso 1 1 calc R U . . .
C26 C 0.7745(4) 0.2797(3) 0.44903(15) 0.0357(8) Uani 1 1 d . . . . .
C27 C 0.8690(5) 0.3507(4) 0.47220(16) 0.0521(11) Uani 1 1 d . . . . .
H27A H 0.941965 0.314885 0.463580 0.078 Uiso 1 1 calc R U . . .
H27B H 0.860439 0.357145 0.512749 0.078 Uiso 1 1 calc R U . . .
H27C H 0.866458 0.426447 0.455416 0.078 Uiso 1 1 calc R U . . .
C28 C 0.6993(3) 0.3304(3) -0.05346(14) 0.0263(6) Uani 1 1 d . . . . .
H28 H 0.667277 0.395980 -0.036633 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6971(3) 0.3203(3) -0.11113(14) 0.0285(6) Uani 1 1 d . . . . .
H29 H 0.664685 0.378610 -0.133386 0.034 Uiso 1 1 calc R U . . .
C30 C 0.7429(3) 0.2238(3) -0.13608(14) 0.0251(6) Uani 1 1 d . . . . .
C31 C 0.7908(3) 0.1417(3) -0.10154(13) 0.0264(6) Uani 1 1 d . . . . .
H31 H 0.823755 0.075197 -0.116978 0.032 Uiso 1 1 calc R U . . .
C32 C 0.7897(3) 0.1584(3) -0.04500(13) 0.0255(6) Uani 1 1 d . . . . .
H32 H 0.822133 0.101757 -0.021765 0.031 Uiso 1 1 calc R U . . .
C31A C 0.7395(3) 0.2119(3) -0.19833(15) 0.0325(7) Uani 1 1 d . . . . .
C33 C 0.7967(4) 0.1098(4) -0.22364(15) 0.0422(9) Uani 1 1 d . . . . .
H33A H 0.790305 0.113247 -0.264367 0.063 Uiso 1 1 calc R U . . .
H33B H 0.760011 0.040565 -0.209983 0.063 Uiso 1 1 calc R U . . .
H33C H 0.876961 0.109176 -0.213016 0.063 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 O11 2.016(3) . ?
Zn1 N1 2.029(3) . ?
Zn1 O8 2.034(3) . ?
Zn1 O2 2.042(3) . ?
Zn1 O5 2.080(3) . ?
Zn1 Zn2 2.9875(5) . ?
Zn2 O1 2.008(3) . ?
Zn2 N2 2.031(3) . ?
Zn2 O4 2.045(3) . ?
Zn2 O7 2.063(3) . ?
Zn2 O10 2.073(3) . ?
O1 C1 1.253(5) . ?
O2 C1 1.251(5) . ?
O3 C2 1.328(5) . ?
O3 C5 1.413(5) . ?
O4 C6 1.254(4) . ?
O5 C6 1.253(4) . ?
O6 C10 1.370(5) . ?
O6 C7 1.375(4) . ?
O7 C11 1.258(4) . ?
O8 C11 1.251(4) . ?
O9 C15 1.372(4) . ?
O9 C12 1.375(4) . ?
O10 C16 1.251(4) . ?
O11 C16 1.258(4) . ?
O12 C20 1.357(4) . ?
O12 C17 1.360(4) . ?
O13 C26 1.219(5) . ?
O14 C31A 1.201(5) . ?
N1 C21 1.341(4) . ?
N1 C25 1.342(4) . ?
N2 C32 1.338(4) . ?
N2 C28 1.338(4) . ?
C1 C2 1.478(4) . ?
C2 C3 1.340(5) . ?
C3 C4 1.380(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.343(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.481(4) . ?
C7 C8 1.348(5) . ?
C8 C9 1.432(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.323(6) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.472(5) . ?
C12 C13 1.351(5) . ?
C13 C14 1.464(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.317(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.475(5) . ?
C17 C18 1.353(4) . ?
C18 C19 1.416(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.336(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.384(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(5) . ?
C23 C26 1.507(5) . ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.501(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.387(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.394(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(5) . ?
C30 C31A 1.499(5) . ?
C31 C32 1.370(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C31A C33 1.507(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
O11 Zn1 N1 103.69(11) . . ?
O11 Zn1 O8 159.28(11) . . ?
N1 Zn1 O8 96.98(11) . . ?
O11 Zn1 O2 87.85(11) . . ?
N1 Zn1 O2 103.50(11) . . ?
O8 Zn1 O2 88.69(12) . . ?
O11 Zn1 O5 87.66(11) . . ?
N1 Zn1 O5 98.77(10) . . ?
O8 Zn1 O5 87.84(11) . . ?
O2 Zn1 O5 157.72(11) . . ?
O11 Zn1 Zn2 86.80(8) . . ?
N1 Zn1 Zn2 169.39(8) . . ?
O8 Zn1 Zn2 72.50(7) . . ?
O2 Zn1 Zn2 78.09(8) . . ?
O5 Zn1 Zn2 79.87(7) . . ?
O1 Zn2 N2 101.86(11) . . ?
O1 Zn2 O4 159.68(11) . . ?
N2 Zn2 O4 98.45(11) . . ?
O1 Zn2 O7 88.79(11) . . ?
N2 Zn2 O7 101.28(10) . . ?
O4 Zn2 O7 87.47(11) . . ?
O1 Zn2 O10 89.26(12) . . ?
N2 Zn2 O10 100.40(11) . . ?
O4 Zn2 O10 86.85(11) . . ?
O7 Zn2 O10 158.16(11) . . ?
O1 Zn2 Zn1 80.64(8) . . ?
N2 Zn2 Zn1 172.25(7) . . ?
O4 Zn2 Zn1 79.18(7) . . ?
O7 Zn2 Zn1 86.04(7) . . ?
O10 Zn2 Zn1 72.18(8) . . ?
C1 O1 Zn2 126.2(2) . . ?
C1 O2 Zn1 127.9(2) . . ?
C2 O3 C5 107.2(3) . . ?
C6 O4 Zn2 128.1(2) . . ?
C6 O5 Zn1 125.6(2) . . ?
C10 O6 C7 106.7(3) . . ?
C11 O7 Zn2 117.8(2) . . ?
C11 O8 Zn1 137.6(2) . . ?
C15 O9 C12 106.2(3) . . ?
C16 O10 Zn2 135.5(3) . . ?
C16 O11 Zn1 118.8(2) . . ?
C20 O12 C17 107.1(3) . . ?
C21 N1 C25 118.9(3) . . ?
C21 N1 Zn1 118.0(2) . . ?
C25 N1 Zn1 123.1(2) . . ?
C32 N2 C28 118.5(3) . . ?
C32 N2 Zn2 119.6(2) . . ?
C28 N2 Zn2 121.9(2) . . ?
O2 C1 O1 127.1(3) . . ?
O2 C1 C2 117.3(3) . . ?
O1 C1 C2 115.6(3) . . ?
O3 C2 C3 110.2(3) . . ?
O3 C2 C1 127.4(3) . . ?
C3 C2 C1 122.3(4) . . ?
C2 C3 C4 107.4(3) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
C4 C5 O3 106.8(3) . . ?
C4 C5 H5 126.6 . . ?
O3 C5 H5 126.6 . . ?
O5 C6 O4 126.8(3) . . ?
O5 C6 C7 118.2(3) . . ?
O4 C6 C7 115.0(3) . . ?
C8 C7 O6 110.1(3) . . ?
C8 C7 C6 130.2(3) . . ?
O6 C7 C6 119.6(3) . . ?
C7 C8 C9 105.4(3) . . ?
C7 C8 H8 127.3 . . ?
C9 C8 H8 127.3 . . ?
C10 C9 C8 108.2(4) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
C9 C10 O6 109.7(4) . . ?
C9 C10 H10 125.2 . . ?
O6 C10 H10 125.2 . . ?
O8 C11 O7 126.1(3) . . ?
O8 C11 C12 115.4(3) . . ?
O7 C11 C12 118.5(3) . . ?
C13 C12 O9 110.8(3) . . ?
C13 C12 C11 128.2(3) . . ?
O9 C12 C11 120.9(3) . . ?
C12 C13 C14 104.9(3) . . ?
C12 C13 H13 127.6 . . ?
C14 C13 H13 127.6 . . ?
C15 C14 C13 107.0(3) . . ?
C15 C14 H14 126.5 . . ?
C13 C14 H14 126.5 . . ?
C14 C15 O9 111.1(4) . . ?
C14 C15 H15 124.4 . . ?
O9 C15 H15 124.4 . . ?
O10 C16 O11 126.5(3) . . ?
O10 C16 C17 118.1(3) . . ?
O11 C16 C17 115.3(3) . . ?
C18 C17 O12 109.4(3) . . ?
C18 C17 C16 132.1(3) . . ?
O12 C17 C16 118.4(3) . . ?
C17 C18 C19 106.5(3) . . ?
C17 C18 H18 126.7 . . ?
C19 C18 H18 126.7 . . ?
C20 C19 C18 106.7(3) . . ?
C20 C19 H19 126.6 . . ?
C18 C19 H19 126.6 . . ?
C19 C20 O12 110.2(3) . . ?
C19 C20 H20 124.9 . . ?
O12 C20 H20 124.9 . . ?
N1 C21 C22 121.8(3) . . ?
N1 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C23 C24 118.7(3) . . ?
C22 C23 C26 121.4(3) . . ?
C24 C23 C26 119.9(3) . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
N1 C25 C24 122.2(3) . . ?
N1 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
O13 C26 C27 122.5(4) . . ?
O13 C26 C23 119.3(4) . . ?
C27 C26 C23 118.2(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 C29 121.9(3) . . ?
N2 C28 H28 119.0 . . ?
C29 C28 H28 119.0 . . ?
C28 C29 C30 119.3(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 118.0(3) . . ?
C31 C30 C31A 122.4(3) . . ?
C29 C30 C31A 119.6(3) . . ?
C32 C31 C30 118.9(3) . . ?
C32 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
N2 C32 C31 123.3(3) . . ?
N2 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
O14 C31A C30 120.3(4) . . ?
O14 C31A C33 122.0(4) . . ?
C30 C31A C33 117.6(3) . . ?
C31A C33 H33A 109.5 . . ?
C31A C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31A C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
Zn1 O2 C1 O1 3.9(6) . . . . ?
Zn1 O2 C1 C2 -176.6(2) . . . . ?
Zn2 O1 C1 O2 0.1(5) . . . . ?
Zn2 O1 C1 C2 -179.5(2) . . . . ?
C5 O3 C2 C3 -0.8(4) . . . . ?
C5 O3 C2 C1 -177.4(3) . . . . ?
O2 C1 C2 O3 -177.7(3) . . . . ?
O1 C1 C2 O3 1.9(5) . . . . ?
O2 C1 C2 C3 6.1(5) . . . . ?
O1 C1 C2 C3 -174.3(3) . . . . ?
O3 C2 C3 C4 0.7(4) . . . . ?
C1 C2 C3 C4 177.5(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 O3 -0.2(4) . . . . ?
C2 O3 C5 C4 0.6(4) . . . . ?
Zn1 O5 C6 O4 1.4(5) . . . . ?
Zn1 O5 C6 C7 -178.0(2) . . . . ?
Zn2 O4 C6 O5 -7.0(5) . . . . ?
Zn2 O4 C6 C7 172.4(2) . . . . ?
C10 O6 C7 C8 0.2(4) . . . . ?
C10 O6 C7 C6 177.0(3) . . . . ?
O5 C6 C7 C8 175.5(4) . . . . ?
O4 C6 C7 C8 -4.1(5) . . . . ?
O5 C6 C7 O6 -0.6(5) . . . . ?
O4 C6 C7 O6 179.9(3) . . . . ?
O6 C7 C8 C9 -0.6(4) . . . . ?
C6 C7 C8 C9 -177.0(3) . . . . ?
C7 C8 C9 C10 0.8(5) . . . . ?
C8 C9 C10 O6 -0.6(5) . . . . ?
C7 O6 C10 C9 0.3(4) . . . . ?
Zn1 O8 C11 O7 0.3(6) . . . . ?
Zn1 O8 C11 C12 -178.5(3) . . . . ?
Zn2 O7 C11 O8 -1.1(4) . . . . ?
Zn2 O7 C11 C12 177.6(2) . . . . ?
C15 O9 C12 C13 -0.1(4) . . . . ?
C15 O9 C12 C11 -175.8(3) . . . . ?
O8 C11 C12 C13 -0.7(5) . . . . ?
O7 C11 C12 C13 -179.6(3) . . . . ?
O8 C11 C12 O9 174.1(3) . . . . ?
O7 C11 C12 O9 -4.7(4) . . . . ?
O9 C12 C13 C14 0.9(4) . . . . ?
C11 C12 C13 C14 176.2(3) . . . . ?
C12 C13 C14 C15 -1.4(4) . . . . ?
C13 C14 C15 O9 1.4(5) . . . . ?
C12 O9 C15 C14 -0.9(4) . . . . ?
Zn2 O10 C16 O11 -6.2(6) . . . . ?
Zn2 O10 C16 C17 174.2(2) . . . . ?
Zn1 O11 C16 O10 3.1(5) . . . . ?
Zn1 O11 C16 C17 -177.3(2) . . . . ?
C20 O12 C17 C18 0.0(4) . . . . ?
C20 O12 C17 C16 -178.1(3) . . . . ?
O10 C16 C17 C18 -177.9(4) . . . . ?
O11 C16 C17 C18 2.5(5) . . . . ?
O10 C16 C17 O12 -0.2(4) . . . . ?
O11 C16 C17 O12 -179.9(3) . . . . ?
O12 C17 C18 C19 0.0(4) . . . . ?
C16 C17 C18 C19 177.8(3) . . . . ?
C17 C18 C19 C20 -0.1(4) . . . . ?
C18 C19 C20 O12 0.1(4) . . . . ?
C17 O12 C20 C19 -0.1(4) . . . . ?
C25 N1 C21 C22 -0.4(5) . . . . ?
Zn1 N1 C21 C22 179.9(3) . . . . ?
N1 C21 C22 C23 1.0(5) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C21 C22 C23 C26 178.2(3) . . . . ?
C22 C23 C24 C25 -0.4(5) . . . . ?
C26 C23 C24 C25 -179.2(3) . . . . ?
C21 N1 C25 C24 -0.6(5) . . . . ?
Zn1 N1 C25 C24 179.0(2) . . . . ?
C23 C24 C25 N1 1.0(5) . . . . ?
C22 C23 C26 O13 -168.1(4) . . . . ?
C24 C23 C26 O13 10.6(5) . . . . ?
C22 C23 C26 C27 10.5(5) . . . . ?
C24 C23 C26 C27 -170.8(4) . . . . ?
C32 N2 C28 C29 -0.2(5) . . . . ?
Zn2 N2 C28 C29 -177.7(2) . . . . ?
N2 C28 C29 C30 0.6(5) . . . . ?
C28 C29 C30 C31 -0.9(5) . . . . ?
C28 C29 C30 C31A 179.3(3) . . . . ?
C29 C30 C31 C32 0.8(5) . . . . ?
C31A C30 C31 C32 -179.4(3) . . . . ?
C28 N2 C32 C31 0.0(5) . . . . ?
Zn2 N2 C32 C31 177.6(3) . . . . ?
C30 C31 C32 N2 -0.4(5) . . . . ?
C31 C30 C31A O14 175.6(4) . . . . ?
C29 C30 C31A O14 -4.6(5) . . . . ?
C31 C30 C31A C33 -3.6(5) . . . . ?
C29 C30 C31A C33 176.2(3) . . . . ?

_refine_diff_density_max         0.614
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.064



