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

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

data_C20ZB98_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2124508'
loop_
_audit_author_name
_audit_author_address
'M. Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2021-11-26 deposited with the CCDC.	2022-02-08 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         'C27 H25 Cd N3 O6'
_chemical_formula_sum            'C27 H25 Cd N3 O6'
_chemical_formula_weight         599.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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/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                   14.2599(5)
_cell_length_b                   10.0971(4)
_cell_length_c                   17.8998(6)
_cell_angle_alpha                90
_cell_angle_beta                 103.0770(10)
_cell_angle_gamma                90
_cell_volume                     2510.44(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9478
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      30.50

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.918
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6583
_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            40461
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.331
_diffrn_reflns_theta_max         30.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7615
_reflns_number_gt                6430
_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 APEX3'
_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)+(0.0139P)²+3.1520P] 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         7615
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0626
_refine_ls_wR_factor_gt          0.0530
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.101
_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 0.28127(2) 0.45600(2) 0.15727(2) 0.01274(4) Uani 1 1 d . . . . .
H1N H 0.5773(19) 0.596(3) 0.0202(15) 0.030(7) Uiso 1 1 d . . . . .
O1 O 0.43424(10) 0.52614(13) 0.19692(7) 0.0175(3) Uani 1 1 d . . . . .
O2 O 0.38723(10) 0.50989(13) 0.07024(7) 0.0166(3) Uani 1 1 d . . . . .
O3 O 0.47900(10) 0.81562(13) 0.08528(8) 0.0187(3) Uani 1 1 d . . . . .
O4 O 0.16863(10) 0.73439(13) 0.32789(7) 0.0160(3) Uani 1 1 d . . . . .
O5 O 0.29746(10) 0.78474(13) 0.41849(8) 0.0200(3) Uani 1 1 d . . . . .
O6 O 0.24959(10) 0.48886(13) 0.27509(7) 0.0151(3) Uani 1 1 d . . . . .
N1 N 0.55701(11) 0.63589(15) 0.05490(9) 0.0139(3) Uani 1 1 d . . . . .
N2 N 0.17339(11) 0.47096(14) 0.37221(8) 0.0131(3) Uani 1 1 d . . . . .
H2N H 0.129510 0.429195 0.390812 0.016 Uiso 1 1 calc R U . . .
N3 N 0.16308(12) 0.60199(15) 0.10688(9) 0.0165(3) Uani 1 1 d . . . . .
C1 C 0.45109(13) 0.53338(17) 0.13071(10) 0.0140(3) Uani 1 1 d . . . . .
C2 C 0.55101(13) 0.57042(17) 0.12407(10) 0.0144(3) Uani 1 1 d . . . . .
C3 C 0.62653(14) 0.53980(19) 0.18095(10) 0.0173(3) Uani 1 1 d . . . . .
H3 H 0.610829 0.487804 0.220644 0.021 Uiso 1 1 calc R U . . .
C4 C 0.72928(14) 0.5723(2) 0.19287(12) 0.0203(4) Uani 1 1 d . . . . .
C5 C 0.77118(16) 0.6424(2) 0.14141(15) 0.0312(5) Uani 1 1 d . . . . .
H5 H 0.732845 0.669479 0.093291 0.037 Uiso 1 1 calc R U . . .
C6 C 0.86874(18) 0.6724(2) 0.16050(19) 0.0432(7) Uani 1 1 d . . . . .
H6 H 0.896358 0.720125 0.125090 0.052 Uiso 1 1 calc R U . . .
C7 C 0.92665(17) 0.6340(2) 0.23023(17) 0.0384(6) Uani 1 1 d . . . . .
H7 H 0.992922 0.657211 0.243055 0.046 Uiso 1 1 calc R U . . .
C8 C 0.88683(17) 0.5616(3) 0.28085(14) 0.0370(6) Uani 1 1 d . . . . .
H8 H 0.926095 0.532652 0.328188 0.044 Uiso 1 1 calc R U . . .
C9 C 0.78922(16) 0.5314(3) 0.26238(12) 0.0296(5) Uani 1 1 d . . . . .
H9 H 0.762479 0.481835 0.297624 0.036 Uiso 1 1 calc R U . . .
C10 C 0.51383(13) 0.75476(18) 0.03786(10) 0.0153(3) Uani 1 1 d . . . . .
C11 C 0.50937(16) 0.8077(2) -0.04122(11) 0.0220(4) Uani 1 1 d . . . . .
H11A H 0.554698 0.758775 -0.064665 0.033 Uiso 1 1 calc R U . . .
H11B H 0.526547 0.901804 -0.038011 0.033 Uiso 1 1 calc R U . . .
H11C H 0.443956 0.796967 -0.072610 0.033 Uiso 1 1 calc R U . . .
C12 C 0.23388(13) 0.70333(17) 0.38560(10) 0.0141(3) Uani 1 1 d . . . . .
C13 C 0.23327(13) 0.56633(17) 0.41885(10) 0.0132(3) Uani 1 1 d . . . . .
C14 C 0.28195(13) 0.54653(18) 0.49148(10) 0.0139(3) Uani 1 1 d . . . . .
H14 H 0.312820 0.623720 0.515669 0.017 Uiso 1 1 calc R U . . .
C15 C 0.29658(14) 0.42888(18) 0.54053(10) 0.0151(3) Uani 1 1 d . . . . .
C16 C 0.24298(14) 0.31188(19) 0.52653(11) 0.0184(4) Uani 1 1 d . . . . .
H16 H 0.191637 0.304967 0.482430 0.022 Uiso 1 1 calc R U . . .
C17 C 0.26454(15) 0.2057(2) 0.57689(12) 0.0225(4) Uani 1 1 d . . . . .
H17 H 0.226892 0.127285 0.567524 0.027 Uiso 1 1 calc R U . . .
C18 C 0.34083(16) 0.2132(2) 0.64098(12) 0.0227(4) Uani 1 1 d . . . . .
H18 H 0.355626 0.139749 0.674774 0.027 Uiso 1 1 calc R U . . .
C19 C 0.39501(15) 0.3280(2) 0.65525(11) 0.0198(4) Uani 1 1 d . . . . .
H19 H 0.447607 0.333175 0.698525 0.024 Uiso 1 1 calc R U . . .
C20 C 0.37229(14) 0.43512(18) 0.60625(10) 0.0169(3) Uani 1 1 d . . . . .
H20 H 0.408570 0.514490 0.617232 0.020 Uiso 1 1 calc R U . . .
C21 C 0.18195(13) 0.44294(16) 0.30067(10) 0.0133(3) Uani 1 1 d . . . . .
C22 C 0.10682(14) 0.35343(19) 0.25423(11) 0.0188(4) Uani 1 1 d . . . . .
H22A H 0.065191 0.404528 0.213219 0.028 Uiso 1 1 calc R U . . .
H22B H 0.067969 0.314970 0.287452 0.028 Uiso 1 1 calc R U . . .
H22C H 0.138253 0.282341 0.231712 0.028 Uiso 1 1 calc R U . . .
C23 C 0.10957(15) 0.5855(2) 0.03520(11) 0.0208(4) Uani 1 1 d . . . . .
H23 H 0.118337 0.507604 0.007818 0.025 Uiso 1 1 calc R U . . .
C24 C 0.04220(15) 0.6780(2) -0.00011(12) 0.0231(4) Uani 1 1 d . . . . .
H24 H 0.003719 0.662085 -0.049986 0.028 Uiso 1 1 calc R U . . .
C25 C 0.03185(15) 0.7936(2) 0.03827(12) 0.0232(4) Uani 1 1 d . . . . .
H25 H -0.012196 0.859892 0.014459 0.028 Uiso 1 1 calc R U . . .
C26 C 0.08665(15) 0.8118(2) 0.11210(12) 0.0224(4) Uani 1 1 d . . . . .
H26 H 0.080610 0.890472 0.139777 0.027 Uiso 1 1 calc R U . . .
C27 C 0.15033(14) 0.71319(18) 0.14467(11) 0.0178(4) Uani 1 1 d . . . . .
H27 H 0.186458 0.724543 0.195791 0.021 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 O1 2.2502(14) . ?
Cd1 N3 2.2669(16) . ?
Cd1 O6 2.2788(12) . ?
Cd1 O5 2.3239(14) 2_545 ?
Cd1 O4 2.3457(13) 2_545 ?
Cd1 O2 2.4639(13) . ?
Cd1 C12 2.6589(17) 2_545 ?
Cd1 C1 2.6873(18) . ?
O1 C1 1.264(2) . ?
O2 C1 1.269(2) . ?
O3 C10 1.239(2) . ?
O4 C12 1.263(2) . ?
O5 C12 1.266(2) . ?
O6 C21 1.247(2) . ?
N1 C10 1.352(2) . ?
N1 C2 1.423(2) . ?
N1 H1N 0.84(3) . ?
N2 C21 1.344(2) . ?
N2 C13 1.425(2) . ?
N2 H2N 0.8800 . ?
N3 C27 1.344(2) . ?
N3 C23 1.347(2) . ?
C1 C2 1.504(3) . ?
C2 C3 1.340(3) . ?
C3 C4 1.469(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(3) . ?
C4 C9 1.403(3) . ?
C5 C6 1.389(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.501(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.507(2) . ?
C13 C14 1.343(2) . ?
C14 C15 1.464(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.399(3) . ?
C15 C20 1.407(3) . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.501(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 N3 120.09(5) . . ?
O1 Cd1 O6 92.48(5) . . ?
N3 Cd1 O6 89.33(5) . . ?
O1 Cd1 O5 136.39(5) . 2_545 ?
N3 Cd1 O5 91.96(5) . 2_545 ?
O6 Cd1 O5 118.53(5) . 2_545 ?
O1 Cd1 O4 90.91(5) . 2_545 ?
N3 Cd1 O4 147.71(5) . 2_545 ?
O6 Cd1 O4 98.81(4) . 2_545 ?
O5 Cd1 O4 56.69(5) 2_545 2_545 ?
O1 Cd1 O2 55.98(4) . . ?
N3 Cd1 O2 96.43(5) . . ?
O6 Cd1 O2 146.23(5) . . ?
O5 Cd1 O2 94.58(5) 2_545 . ?
O4 Cd1 O2 93.88(5) 2_545 . ?
O1 Cd1 C12 113.75(5) . 2_545 ?
N3 Cd1 C12 120.30(6) . 2_545 ?
O6 Cd1 C12 112.74(5) . 2_545 ?
O5 Cd1 C12 28.43(5) 2_545 2_545 ?
O4 Cd1 C12 28.37(5) 2_545 2_545 ?
O2 Cd1 C12 92.91(5) . 2_545 ?
O1 Cd1 C1 27.90(5) . . ?
N3 Cd1 C1 111.05(5) . . ?
O6 Cd1 C1 119.78(5) . . ?
O5 Cd1 C1 116.67(5) 2_545 . ?
O4 Cd1 C1 91.94(5) 2_545 . ?
O2 Cd1 C1 28.10(5) . . ?
C12 Cd1 C1 104.21(5) 2_545 . ?
C1 O1 Cd1 95.67(11) . . ?
C1 O2 Cd1 85.78(10) . . ?
C12 O4 Cd1 89.72(10) . 2 ?
C12 O5 Cd1 90.65(11) . 2 ?
C21 O6 Cd1 128.13(12) . . ?
C10 N1 C2 119.66(15) . . ?
C10 N1 H1N 117.9(18) . . ?
C2 N1 H1N 121.3(18) . . ?
C21 N2 C13 121.93(15) . . ?
C21 N2 H2N 119.0 . . ?
C13 N2 H2N 119.0 . . ?
C27 N3 C23 118.08(17) . . ?
C27 N3 Cd1 121.06(13) . . ?
C23 N3 Cd1 120.58(13) . . ?
O1 C1 O2 122.49(17) . . ?
O1 C1 C2 118.25(16) . . ?
O2 C1 C2 119.26(16) . . ?
O1 C1 Cd1 56.43(9) . . ?
O2 C1 Cd1 66.12(10) . . ?
C2 C1 Cd1 173.87(13) . . ?
C3 C2 N1 124.90(17) . . ?
C3 C2 C1 119.70(16) . . ?
N1 C2 C1 115.40(15) . . ?
C2 C3 C4 131.48(18) . . ?
C2 C3 H3 114.3 . . ?
C4 C3 H3 114.3 . . ?
C5 C4 C9 117.9(2) . . ?
C5 C4 C3 125.31(19) . . ?
C9 C4 C3 116.77(19) . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C6 119.2(2) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 119.9(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C4 121.5(2) . . ?
C8 C9 H9 119.2 . . ?
C4 C9 H9 119.2 . . ?
O3 C10 N1 121.22(17) . . ?
O3 C10 C11 122.11(17) . . ?
N1 C10 C11 116.67(16) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 O5 122.44(16) . . ?
O4 C12 C13 118.81(16) . . ?
O5 C12 C13 118.69(16) . . ?
O4 C12 Cd1 61.91(9) . 2 ?
O5 C12 Cd1 60.92(9) . 2 ?
C13 C12 Cd1 170.97(12) . 2 ?
C14 C13 N2 125.21(16) . . ?
C14 C13 C12 118.11(16) . . ?
N2 C13 C12 116.44(15) . . ?
C13 C14 C15 132.36(17) . . ?
C13 C14 H14 113.8 . . ?
C15 C14 H14 113.8 . . ?
C16 C15 C20 118.21(17) . . ?
C16 C15 C14 125.45(17) . . ?
C20 C15 C14 116.33(16) . . ?
C17 C16 C15 120.25(18) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.62(19) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 119.78(18) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.78(18) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C15 121.34(18) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
O6 C21 N2 121.08(16) . . ?
O6 C21 C22 122.35(16) . . ?
N2 C21 C22 116.56(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 122.42(19) . . ?
N3 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C25 C24 C23 118.99(19) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 119.08(19) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C27 C26 C25 118.71(19) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
N3 C27 C26 122.65(18) . . ?
N3 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?

_refine_diff_density_max         0.872
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.097

####################################################################### 
# 
# 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_C20ZB124B_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2124512'
loop_
_audit_author_name
_audit_author_address
'M. Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2021-11-26 deposited with the CCDC.	2022-02-08 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         'C37 H31 Cd N5 O6, 2(C3 H7 N O)'
_chemical_formula_sum            'C43 H45 Cd N7 O8'
_chemical_formula_weight         900.26

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                   11.8826(7)
_cell_length_b                   13.1721(9)
_cell_length_c                   13.5190(10)
_cell_angle_alpha                78.902(3)
_cell_angle_beta                 88.255(3)
_cell_angle_gamma                83.346(2)
_cell_volume                     2062.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      30.54

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_F_000             928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.592
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6861
_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            93667
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.300
_diffrn_reflns_theta_max         30.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12616
_reflns_number_gt                10746
_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 APEX3'
_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)+(0.0522P)²+1.9993P] 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         12616
_refine_ls_number_parameters     605
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1109
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.002
_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 0.26323(2) 0.82096(2) 0.45690(2) 0.02767(5) Uani 1 1 d . U . . .
O1 O 0.42427(15) 0.67626(13) 0.47416(14) 0.0348(3) Uani 1 1 d . U . . .
O2 O 0.33244(18) 0.71985(15) 0.60730(15) 0.0439(4) Uani 1 1 d . U . . .
O3 O 0.63755(18) 0.66584(14) 0.60251(18) 0.0490(5) Uani 1 1 d . . . . .
O4 O 0.19008(15) 0.71544(13) 0.37092(14) 0.0365(4) Uani 1 1 d . . . . .
O5 O 0.1715(2) 0.87203(15) 0.27370(16) 0.0477(5) Uani 1 1 d . . . . .
O6 O -0.05407(18) 0.69069(18) 0.3345(2) 0.0621(7) Uani 1 1 d . . . . .
N1 N 0.56052(17) 0.51792(15) 0.59992(16) 0.0321(4) Uani 1 1 d . . . . .
H1N H 0.572115 0.452256 0.593600 0.038 Uiso 1 1 calc R U . . .
N2 N 0.08215(17) 0.63080(15) 0.23385(17) 0.0342(4) Uani 1 1 d . . . . .
H2 H 0.110911 0.577638 0.206946 0.041 Uiso 1 1 calc R U . . .
N3 N 0.39585(17) 0.93044(16) 0.38264(17) 0.0346(4) Uani 1 1 d . . . . .
N4 N 0.23988(16) 0.97718(14) 0.51691(15) 0.0289(4) Uani 1 1 d . . . . .
N5 N 0.08908(17) 0.83906(15) 0.54725(15) 0.0318(4) Uani 1 1 d . . . . .
C1 C 0.4021(2) 0.65983(18) 0.5670(2) 0.0345(5) Uani 1 1 d . . . . .
C2 C 0.4531(2) 0.55953(18) 0.63123(19) 0.0337(5) Uani 1 1 d . . . . .
C3 C 0.3900(2) 0.5104(2) 0.7048(2) 0.0391(5) Uani 1 1 d . . . . .
H3 H 0.317309 0.546092 0.713592 0.047 Uiso 1 1 calc R U . . .
C4 C 0.4150(3) 0.4101(2) 0.7745(2) 0.0419(6) Uani 1 1 d . . . . .
C5 C 0.3254(4) 0.3674(4) 0.8289(4) 0.0796(13) Uani 1 1 d . . . . .
H5 H 0.251008 0.402304 0.818079 0.096 Uiso 1 1 calc R U . . .
C6 C 0.3418(4) 0.2747(4) 0.8990(4) 0.0941(17) Uani 1 1 d . . . . .
H6 H 0.278855 0.247099 0.935092 0.113 Uiso 1 1 calc R U . . .
C7 C 0.4471(4) 0.2238(3) 0.9160(3) 0.0606(9) Uani 1 1 d . . . . .
H7 H 0.458374 0.160018 0.963192 0.073 Uiso 1 1 calc R U . . .
C8 C 0.5371(3) 0.2653(2) 0.8643(2) 0.0523(7) Uani 1 1 d . . . . .
H8 H 0.611335 0.230519 0.877183 0.063 Uiso 1 1 calc R U . . .
C9 C 0.5222(3) 0.3569(2) 0.7938(2) 0.0472(6) Uani 1 1 d . . . . .
H9 H 0.585947 0.383628 0.758243 0.057 Uiso 1 1 calc R U . . .
C10 C 0.6456(2) 0.57945(18) 0.5797(2) 0.0369(5) Uani 1 1 d . . . . .
C11 C 0.7485(2) 0.5355(2) 0.5291(3) 0.0452(6) Uani 1 1 d . . . . .
H11A H 0.732866 0.540294 0.457470 0.068 Uiso 1 1 calc R U . . .
H11B H 0.768117 0.462429 0.560732 0.068 Uiso 1 1 calc R U . . .
H11C H 0.811814 0.575099 0.535876 0.068 Uiso 1 1 calc R U . . .
C12 C 0.1632(2) 0.77642(18) 0.28965(19) 0.0330(5) Uani 1 1 d . . . . .
C13 C 0.1258(2) 0.72769(17) 0.2042(2) 0.0344(5) Uani 1 1 d . . . . .
C14 C 0.1516(3) 0.7685(2) 0.1090(2) 0.0443(6) Uani 1 1 d . . . . .
H14 H 0.180856 0.833732 0.101422 0.053 Uiso 1 1 calc R U . A 1
C15 C 0.1430(4) 0.7308(3) 0.0119(4) 0.0347(8) Uani 0.8 1 d . . P B 1
C16 C 0.2128(4) 0.7668(3) -0.0699(3) 0.0395(8) Uani 0.8 1 d . . P B 1
H16 H 0.265995 0.813079 -0.061921 0.047 Uiso 0.8 1 calc R U P B 1
C17 C 0.2059(4) 0.7365(5) -0.1617(4) 0.0484(11) Uani 0.8 1 d . . P B 1
H17 H 0.255371 0.760253 -0.215658 0.058 Uiso 0.8 1 calc R U P B 1
C18 C 0.1263(5) 0.6713(4) -0.1743(4) 0.0519(11) Uani 0.8 1 d . . P B 1
H18 H 0.119814 0.651451 -0.237647 0.062 Uiso 0.8 1 calc R U P B 1
C19 C 0.0556(5) 0.6347(4) -0.0946(5) 0.0525(11) Uani 0.8 1 d . . P B 1
H19 H 0.001549 0.589486 -0.103603 0.063 Uiso 0.8 1 calc R U P B 1
C20 C 0.0637(4) 0.6641(3) -0.0019(4) 0.0441(10) Uani 0.8 1 d . . P B 1
H20 H 0.015334 0.638890 0.052234 0.053 Uiso 0.8 1 calc R U P B 1
C15' C 0.0930(19) 0.7327(13) 0.0327(14) 0.042(4) Uani 0.2 1 d . . P B 2
C16' C 0.156(2) 0.7654(15) -0.0513(17) 0.055(5) Uani 0.2 1 d . . P B 2
H16' H 0.211727 0.810332 -0.047113 0.065 Uiso 0.2 1 calc R U P B 2
C17' C 0.140(3) 0.7331(19) -0.1495(17) 0.086(10) Uani 0.2 1 d . . P B 2
H17' H 0.183950 0.753088 -0.208142 0.103 Uiso 0.2 1 calc R U P B 2
C18' C 0.050(3) 0.6690(19) -0.145(2) 0.084(10) Uani 0.2 1 d . . P B 2
H18' H 0.033778 0.645815 -0.205149 0.101 Uiso 0.2 1 calc R U P B 2
C19' C -0.012(3) 0.6390(15) -0.061(2) 0.078(8) Uani 0.2 1 d . . P B 2
H19' H -0.070966 0.596491 -0.064654 0.094 Uiso 0.2 1 calc R U P B 2
C20' C 0.007(2) 0.6691(12) 0.0292(16) 0.057(5) Uani 0.2 1 d . . P B 2
H20' H -0.037216 0.646946 0.087430 0.068 Uiso 0.2 1 calc R U P B 2
C21 C -0.0023(2) 0.6180(2) 0.3022(2) 0.0416(6) Uani 1 1 d . . . . .
C22 C -0.0293(2) 0.5073(2) 0.3370(3) 0.0464(7) Uani 1 1 d . . . . .
H22A H -0.108505 0.502857 0.321851 0.070 Uiso 1 1 calc R U . . .
H22B H -0.017255 0.486541 0.409780 0.070 Uiso 1 1 calc R U . . .
H22C H 0.020376 0.460855 0.301792 0.070 Uiso 1 1 calc R U . . .
C23 C 0.4623(2) 0.9088(2) 0.3053(2) 0.0441(6) Uani 1 1 d . . . . .
H23 H 0.461557 0.843044 0.286528 0.053 Uiso 1 1 calc R U . . .
C24 C 0.5313(3) 0.9776(3) 0.2522(3) 0.0526(7) Uani 1 1 d . . . . .
H24 H 0.575801 0.960698 0.196840 0.063 Uiso 1 1 calc R U . . .
C25 C 0.5339(3) 1.0720(3) 0.2817(3) 0.0518(7) Uani 1 1 d . . . . .
H25 H 0.581653 1.120597 0.247256 0.062 Uiso 1 1 calc R U . . .
C26 C 0.4669(2) 1.0958(2) 0.3617(2) 0.0435(6) Uani 1 1 d . . . . .
H26 H 0.468392 1.160383 0.382859 0.052 Uiso 1 1 calc R U . . .
C27 C 0.3974(2) 1.02305(18) 0.4103(2) 0.0330(5) Uani 1 1 d . . . . .
C28 C 0.31744(19) 1.04424(17) 0.49245(19) 0.0314(4) Uani 1 1 d . . . . .
C29 C 0.3184(2) 1.12944(19) 0.5399(2) 0.0401(6) Uani 1 1 d . . . . .
H29 H 0.375288 1.175214 0.524342 0.048 Uiso 1 1 calc R U . . .
C30 C 0.2345(2) 1.1454(2) 0.6099(2) 0.0426(6) Uani 1 1 d . . . . .
H30 H 0.233404 1.202861 0.643073 0.051 Uiso 1 1 calc R U . . .
C31 C 0.1522(2) 1.07832(19) 0.6319(2) 0.0374(5) Uani 1 1 d . . . . .
H31 H 0.093221 1.090007 0.678734 0.045 Uiso 1 1 calc R U . . .
C32 C 0.15742(19) 0.99304(17) 0.58393(18) 0.0300(4) Uani 1 1 d . . . . .
C33 C 0.0713(2) 0.91740(18) 0.59878(17) 0.0305(4) Uani 1 1 d . . . . .
C34 C -0.0245(2) 0.9289(2) 0.65890(19) 0.0377(5) Uani 1 1 d . . . . .
H34 H -0.036563 0.984958 0.694315 0.045 Uiso 1 1 calc R U . . .
C35 C -0.1020(2) 0.8571(2) 0.6661(2) 0.0445(6) Uani 1 1 d . . . . .
H35 H -0.167650 0.863147 0.707465 0.053 Uiso 1 1 calc R U . . .
C36 C -0.0843(2) 0.7769(2) 0.6137(2) 0.0425(6) Uani 1 1 d . . . . .
H36 H -0.136821 0.727105 0.617861 0.051 Uiso 1 1 calc R U . . .
C37 C 0.0127(2) 0.77112(19) 0.5544(2) 0.0373(5) Uani 1 1 d . . . . .
H37 H 0.025373 0.716441 0.517302 0.045 Uiso 1 1 calc R U . . .
O8 O 0.6409(3) 1.0360(2) 0.0369(3) 0.0881(10) Uani 1 1 d . . . . .
N7 N 0.8032(4) 0.9479(2) -0.0066(3) 0.0764(10) Uani 1 1 d . . . . .
C41 C 0.8432(5) 0.9283(5) 0.0965(4) 0.0957(15) Uani 1 1 d . . . . .
H41A H 0.868429 0.853999 0.117872 0.144 Uiso 1 1 calc R U . . .
H41B H 0.781480 0.949013 0.140872 0.144 Uiso 1 1 calc R U . . .
H41C H 0.906584 0.968752 0.100485 0.144 Uiso 1 1 calc R U . . .
C42 C 0.8812(6) 0.9129(5) -0.0788(5) 0.125(2) Uani 1 1 d . . . . .
H42A H 0.844942 0.926336 -0.144938 0.187 Uiso 1 1 calc R U . . .
H42B H 0.903777 0.838021 -0.057906 0.187 Uiso 1 1 calc R U . . .
H42C H 0.948388 0.950298 -0.083196 0.187 Uiso 1 1 calc R U . . .
C43 C 0.7061(5) 0.9990(3) -0.0260(3) 0.0831(15) Uani 1 1 d . . . . .
H43 H 0.680560 1.010220 -0.093563 0.100 Uiso 1 1 calc R U . . .
O7 O 0.1827(2) 0.4429(2) 0.1801(2) 0.0710(7) Uani 1 1 d . U . . .
N6 N 0.3618(12) 0.4182(11) 0.1166(11) 0.068(3) Uani 0.5 1 d . . P C 3
C38 C 0.4679(11) 0.3387(8) 0.1464(9) 0.0708(17) Uani 0.5 1 d . . P C 3
H38A H 0.483886 0.296573 0.094121 0.106 Uiso 0.5 1 calc R U P C 3
H38B H 0.453684 0.293160 0.210804 0.106 Uiso 0.5 1 calc R U P C 3
H38C H 0.533129 0.376064 0.152912 0.106 Uiso 0.5 1 calc R U P C 3
C39 C 0.3366(7) 0.4985(7) 0.0353(6) 0.0704(19) Uani 0.5 1 d . . P C 3
H39A H 0.405404 0.510831 -0.005003 0.084 Uiso 0.5 1 calc R U P C 3
H39B H 0.279327 0.479648 -0.006483 0.084 Uiso 0.5 1 calc R U P C 3
H39C H 0.307263 0.561974 0.059679 0.084 Uiso 0.5 1 calc R U P C 3
C40 C 0.2706(6) 0.3881(5) 0.1857(6) 0.0559(11) Uani 0.5 1 d . U P C 3
H40 H 0.280614 0.325608 0.234786 0.067 Uiso 0.5 1 calc R U P C 3
N6' N 0.3479(12) 0.3788(11) 0.1323(11) 0.068(3) Uani 0.5 1 d . . P C 4
C38' C 0.3063(8) 0.2625(6) 0.1693(7) 0.0708(17) Uani 0.5 1 d . . P C 4
H38D H 0.226655 0.264471 0.151303 0.106 Uiso 0.5 1 calc R U P C 4
H38E H 0.314418 0.241518 0.242511 0.106 Uiso 0.5 1 calc R U P C 4
H38F H 0.352880 0.212321 0.136036 0.106 Uiso 0.5 1 calc R U P C 4
C39' C 0.4669(10) 0.3694(9) 0.1220(8) 0.0704(19) Uani 0.5 1 d . . P C 4
H39F H 0.490380 0.434886 0.084233 0.106 Uiso 0.5 1 calc R U P C 4
H39D H 0.491758 0.312964 0.085750 0.106 Uiso 0.5 1 calc R U P C 4
H39E H 0.501407 0.353723 0.188970 0.106 Uiso 0.5 1 calc R U P C 4
C40' C 0.2928(7) 0.4499(5) 0.1479(6) 0.0559(11) Uani 0.5 1 d . . P C 4
H40' H 0.322724 0.514982 0.138674 0.067 Uiso 0.5 1 calc R U P C 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
Cd1 O4 2.2364(16) . ?
Cd1 O2 2.322(2) . ?
Cd1 N3 2.333(2) . ?
Cd1 N4 2.3380(18) . ?
Cd1 N5 2.382(2) . ?
Cd1 O1 2.5218(17) . ?
Cd1 C1 2.750(3) . ?
O1 C1 1.257(3) . ?
O2 C1 1.263(3) . ?
O3 C10 1.228(3) . ?
O4 C12 1.256(3) . ?
O5 C12 1.251(3) . ?
O6 C21 1.222(3) . ?
N1 C10 1.357(3) . ?
N1 C2 1.415(3) . ?
N1 H1N 0.8800 . ?
N2 C21 1.346(3) . ?
N2 C13 1.415(3) . ?
N2 H2 0.8800 . ?
N3 C23 1.345(3) . ?
N3 C27 1.345(3) . ?
N4 C32 1.340(3) . ?
N4 C28 1.340(3) . ?
N5 C37 1.335(3) . ?
N5 C33 1.346(3) . ?
C1 C2 1.507(3) . ?
C2 C3 1.338(4) . ?
C3 C4 1.472(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 C9 1.388(4) . ?
C5 C6 1.392(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.353(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.369(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.494(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.525(3) . ?
C13 C14 1.337(4) . ?
C14 C15' 1.442(19) . ?
C14 C15 1.502(5) . ?
C14 H14 0.9500 . ?
C15 C20 1.399(6) . ?
C15 C16 1.403(6) . ?
C16 C17 1.383(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C15' C16' 1.37(3) . ?
C15' C20' 1.40(3) . ?
C16' C17' 1.49(3) . ?
C16' H16' 0.9500 . ?
C17' C18' 1.42(4) . ?
C17' H17' 0.9500 . ?
C18' C19' 1.36(5) . ?
C18' H18' 0.9500 . ?
C19' C20' 1.39(3) . ?
C19' H19' 0.9500 . ?
C20' H20' 0.9500 . ?
C21 C22 1.511(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.377(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.486(3) . ?
C28 C29 1.397(3) . ?
C29 C30 1.379(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.492(3) . ?
C33 C34 1.390(3) . ?
C34 C35 1.383(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.387(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
O8 C43 1.262(6) . ?
N7 C43 1.274(7) . ?
N7 C42 1.431(6) . ?
N7 C41 1.452(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
O7 C40 1.194(8) . ?
O7 C40' 1.374(8) . ?
N6 C39 1.38(2) . ?
N6 C40 1.449(12) . ?
N6 C38 1.55(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
N6' C40' 1.130(17) . ?
N6' C39' 1.410(17) . ?
N6' C38' 1.646(13) . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C40' H40' 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O2 107.42(7) . . ?
O4 Cd1 N3 121.02(7) . . ?
O2 Cd1 N3 110.28(8) . . ?
O4 Cd1 N4 147.57(7) . . ?
O2 Cd1 N4 95.07(7) . . ?
N3 Cd1 N4 69.39(7) . . ?
O4 Cd1 N5 89.81(7) . . ?
O2 Cd1 N5 84.93(7) . . ?
N3 Cd1 N5 136.49(7) . . ?
N4 Cd1 N5 68.80(7) . . ?
O4 Cd1 O1 80.94(6) . . ?
O2 Cd1 O1 54.16(6) . . ?
N3 Cd1 O1 86.20(7) . . ?
N4 Cd1 O1 131.49(6) . . ?
N5 Cd1 O1 131.75(6) . . ?
O4 Cd1 C1 92.68(7) . . ?
O2 Cd1 C1 27.18(7) . . ?
N3 Cd1 C1 100.98(8) . . ?
N4 Cd1 C1 116.51(7) . . ?
N5 Cd1 C1 107.88(7) . . ?
O1 Cd1 C1 27.14(7) . . ?
C1 O1 Cd1 86.60(14) . . ?
C1 O2 Cd1 95.68(16) . . ?
C12 O4 Cd1 101.59(14) . . ?
C10 N1 C2 119.9(2) . . ?
C10 N1 H1N 120.1 . . ?
C2 N1 H1N 120.1 . . ?
C21 N2 C13 121.6(2) . . ?
C21 N2 H2 119.2 . . ?
C13 N2 H2 119.2 . . ?
C23 N3 C27 118.7(2) . . ?
C23 N3 Cd1 121.80(16) . . ?
C27 N3 Cd1 119.08(16) . . ?
C32 N4 C28 120.81(19) . . ?
C32 N4 Cd1 119.77(15) . . ?
C28 N4 Cd1 118.97(14) . . ?
C37 N5 C33 119.0(2) . . ?
C37 N5 Cd1 122.87(16) . . ?
C33 N5 Cd1 117.95(15) . . ?
O1 C1 O2 122.8(2) . . ?
O1 C1 C2 118.4(2) . . ?
O2 C1 C2 118.5(2) . . ?
O1 C1 Cd1 66.26(13) . . ?
O2 C1 Cd1 57.14(13) . . ?
C2 C1 Cd1 166.62(17) . . ?
C3 C2 N1 124.6(2) . . ?
C3 C2 C1 118.8(2) . . ?
N1 C2 C1 116.1(2) . . ?
C2 C3 C4 130.5(3) . . ?
C2 C3 H3 114.8 . . ?
C4 C3 H3 114.8 . . ?
C5 C4 C9 117.0(3) . . ?
C5 C4 C3 117.8(3) . . ?
C9 C4 C3 125.1(3) . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.1(3) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C7 C8 C9 121.3(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 120.6(3) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
O3 C10 N1 121.2(3) . . ?
O3 C10 C11 122.6(2) . . ?
N1 C10 C11 116.1(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 O4 124.0(2) . . ?
O5 C12 C13 119.2(2) . . ?
O4 C12 C13 116.7(2) . . ?
C14 C13 N2 124.0(2) . . ?
C14 C13 C12 119.4(2) . . ?
N2 C13 C12 115.8(2) . . ?
C13 C14 C15' 115.5(8) . . ?
C13 C14 C15 132.1(3) . . ?
C13 C14 H14 113.9 . . ?
C15 C14 H14 113.9 . . ?
C20 C15 C16 118.3(4) . . ?
C20 C15 C14 122.2(4) . . ?
C16 C15 C14 119.4(4) . . ?
C17 C16 C15 121.6(4) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.3(5) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 120.2(5) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C16' C15' C20' 120.7(19) . . ?
C16' C15' C14 101.5(16) . . ?
C20' C15' C14 137.2(17) . . ?
C15' C16' C17' 122(2) . . ?
C15' C16' H16' 118.8 . . ?
C17' C16' H16' 118.8 . . ?
C18' C17' C16' 113(3) . . ?
C18' C17' H17' 123.7 . . ?
C16' C17' H17' 123.7 . . ?
C19' C18' C17' 124(2) . . ?
C19' C18' H18' 118.0 . . ?
C17' C18' H18' 118.0 . . ?
C18' C19' C20' 122(3) . . ?
C18' C19' H19' 119.2 . . ?
C20' C19' H19' 119.2 . . ?
C19' C20' C15' 119(3) . . ?
C19' C20' H20' 120.7 . . ?
C15' C20' H20' 120.7 . . ?
O6 C21 N2 122.5(3) . . ?
O6 C21 C22 121.8(3) . . ?
N2 C21 C22 115.6(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 123.0(3) . . ?
N3 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C23 C24 C25 118.0(3) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 118.5(2) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
N3 C27 C26 121.6(2) . . ?
N3 C27 C28 115.9(2) . . ?
C26 C27 C28 122.4(2) . . ?
N4 C28 C29 121.1(2) . . ?
N4 C28 C27 115.33(19) . . ?
C29 C28 C27 123.6(2) . . ?
C30 C29 C28 118.3(2) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C29 C30 C31 120.3(2) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 118.7(2) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
N4 C32 C31 120.7(2) . . ?
N4 C32 C33 115.62(19) . . ?
C31 C32 C33 123.6(2) . . ?
N5 C33 C34 121.4(2) . . ?
N5 C33 C32 116.22(19) . . ?
C34 C33 C32 122.3(2) . . ?
C35 C34 C33 118.7(2) . . ?
C35 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C36 C35 C34 120.1(2) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 117.9(2) . . ?
C35 C36 H36 121.0 . . ?
C37 C36 H36 121.0 . . ?
N5 C37 C36 122.8(2) . . ?
N5 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
C43 N7 C42 125.8(5) . . ?
C43 N7 C41 118.3(4) . . ?
C42 N7 C41 115.8(5) . . ?
N7 C41 H41A 109.5 . . ?
N7 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N7 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N7 C42 H42A 109.5 . . ?
N7 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N7 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C43 N7 125.5(4) . . ?
O8 C43 H43 117.2 . . ?
N7 C43 H43 117.2 . . ?
C39 N6 C40 118.0(13) . . ?
C39 N6 C38 133.5(9) . . ?
C40 N6 C38 108.0(11) . . ?
N6 C38 H38A 109.5 . . ?
N6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N6 C39 H39A 109.5 . . ?
N6 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N6 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O7 C40 N6 119.0(10) . . ?
O7 C40 H40 120.5 . . ?
N6 C40 H40 120.5 . . ?
C40' N6' C39' 125.6(9) . . ?
C40' N6' C38' 119.9(9) . . ?
C39' N6' C38' 109.4(12) . . ?
N6' C38' H38D 109.5 . . ?
N6' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
N6' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
N6' C39' H39F 109.5 . . ?
N6' C39' H39D 109.5 . . ?
H39F C39' H39D 109.5 . . ?
N6' C39' H39E 109.5 . . ?
H39F C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
N6' C40' O7 120.3(7) . . ?
N6' C40' H40' 119.8 . . ?
O7 C40' H40' 119.8 . . ?

_refine_diff_density_max         1.130
_refine_diff_density_min         -1.174
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_C20ZB111_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2124509'
loop_
_audit_author_name
_audit_author_address
'M. Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2021-11-26 deposited with the CCDC.	2022-02-08 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 H28 Cd N4 O6, 3(C2 H6 O)'
_chemical_formula_sum            'C40 H46 Cd N4 O9'
_chemical_formula_weight         839.21

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                   15.1674(4)
_cell_length_b                   16.9696(4)
_cell_length_c                   15.2451(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.5900(10)
_cell_angle_gamma                90
_cell_volume                     3879.84(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      30.50

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.623
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'D8 Venture'
_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            41832
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.136
_diffrn_reflns_theta_max         30.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             11696
_reflns_number_gt                9642
_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 APEX3'
_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)+(0.0244P)²+4.7237P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11696
_refine_ls_number_parameters     494
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_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 0.58605(2) 0.75902(2) 0.47670(2) 0.01471(4) Uani 1 1 d . U . . .
O1 O 0.65765(9) 0.76019(8) 0.62546(9) 0.0194(3) Uani 1 1 d . . . . .
O2 O 0.73893(10) 0.75161(9) 0.51722(9) 0.0214(3) Uani 1 1 d . . . . .
O3 O 0.79230(11) 0.89024(9) 0.69980(10) 0.0253(3) Uani 1 1 d . . . . .
O4 O 0.51967(10) 0.63523(7) 0.48506(9) 0.0170(3) Uani 1 1 d . . . . .
O5 O 0.58199(9) 0.66188(8) 0.36616(9) 0.0171(3) Uani 1 1 d . . . . .
O6 O 0.35036(10) 0.59277(8) 0.35366(10) 0.0221(3) Uani 1 1 d . . . . .
N1 N 0.81875(11) 0.76609(9) 0.75046(11) 0.0163(3) Uani 1 1 d . . . . .
H1N H 0.831073 0.735278 0.797113 0.020 Uiso 1 1 calc R U . . .
N2 N 0.44651(11) 0.49586(9) 0.40471(10) 0.0140(3) Uani 1 1 d . . . . .
H2N H 0.452780 0.449053 0.429714 0.017 Uiso 1 1 calc R U . . .
N3 N 0.58472(11) 0.87999(9) 0.40878(11) 0.0166(3) Uani 1 1 d . U . . .
N4 N 0.44774(11) 0.81251(9) 0.48031(11) 0.0171(3) Uani 1 1 d . U . . .
C1 C 0.73140(13) 0.75155(10) 0.59944(13) 0.0158(3) Uani 1 1 d . . . . .
C2 C 0.81338(13) 0.73339(11) 0.66502(12) 0.0156(3) Uani 1 1 d . . . . .
C3 C 0.87024(13) 0.67926(11) 0.64229(13) 0.0180(4) Uani 1 1 d . . . . .
H3 H 0.856786 0.659409 0.583546 0.022 Uiso 1 1 calc R U . . .
C4 C 0.95076(13) 0.64627(12) 0.69582(13) 0.0185(4) Uani 1 1 d . . . . .
C5 C 0.97256(15) 0.56778(13) 0.68069(15) 0.0240(4) Uani 1 1 d . . . . .
H5 H 0.934804 0.537602 0.637995 0.029 Uiso 1 1 calc R U . . .
C6 C 1.04864(15) 0.53336(13) 0.72721(16) 0.0272(5) Uani 1 1 d . . . . .
H6 H 1.061797 0.479629 0.717377 0.033 Uiso 1 1 calc R U . . .
C7 C 1.10518(15) 0.57748(14) 0.78789(15) 0.0268(5) Uani 1 1 d . . . . .
H7 H 1.157420 0.554179 0.819525 0.032 Uiso 1 1 calc R U . . .
C8 C 1.08540(15) 0.65602(14) 0.80249(15) 0.0255(4) Uani 1 1 d . . . . .
H8 H 1.124856 0.686547 0.843310 0.031 Uiso 1 1 calc R U . . .
C9 C 1.00806(14) 0.69013(13) 0.75756(14) 0.0217(4) Uani 1 1 d . . . . .
H9 H 0.994232 0.743407 0.768960 0.026 Uiso 1 1 calc R U . . .
C10 C 0.80527(13) 0.84439(11) 0.76243(13) 0.0172(4) Uani 1 1 d . . . . .
C11 C 0.80803(15) 0.87009(12) 0.85730(14) 0.0220(4) Uani 1 1 d . . . . .
H11A H 0.808707 0.927779 0.860331 0.033 Uiso 1 1 calc R U . . .
H11B H 0.861922 0.849181 0.893233 0.033 Uiso 1 1 calc R U . . .
H11C H 0.755254 0.850050 0.880107 0.033 Uiso 1 1 calc R U . . .
C12 C 0.54115(13) 0.61587(10) 0.41032(12) 0.0147(3) Uani 1 1 d . . . . .
C13 C 0.52244(13) 0.53262(10) 0.37927(12) 0.0135(3) Uani 1 1 d . . . . .
C14 C 0.58436(13) 0.49373(11) 0.34183(12) 0.0152(3) Uani 1 1 d . . . . .
H14 H 0.634517 0.524475 0.332616 0.018 Uiso 1 1 calc R U . . .
C15 C 0.58706(13) 0.41144(11) 0.31287(12) 0.0151(3) Uani 1 1 d . . . . .
C16 C 0.51551(14) 0.35835(11) 0.30608(12) 0.0164(4) Uani 1 1 d . . . . .
H16 H 0.460916 0.374208 0.324173 0.020 Uiso 1 1 calc R U . . .
C17 C 0.52369(14) 0.28273(11) 0.27312(13) 0.0189(4) Uani 1 1 d . . . . .
H17 H 0.474695 0.247362 0.269024 0.023 Uiso 1 1 calc R U . . .
C18 C 0.60259(15) 0.25854(11) 0.24623(14) 0.0220(4) Uani 1 1 d . . . . .
H18 H 0.607533 0.206947 0.223260 0.026 Uiso 1 1 calc R U . . .
C19 C 0.67444(16) 0.30993(12) 0.25294(15) 0.0244(4) Uani 1 1 d . . . . .
H19 H 0.728864 0.293383 0.234992 0.029 Uiso 1 1 calc R U . . .
C20 C 0.66686(14) 0.38553(12) 0.28588(14) 0.0196(4) Uani 1 1 d . . . . .
H20 H 0.716412 0.420300 0.290252 0.024 Uiso 1 1 calc R U . . .
C21 C 0.36520(13) 0.52914(11) 0.39247(13) 0.0171(4) Uani 1 1 d . . . . .
C22 C 0.29292(15) 0.48332(13) 0.42735(16) 0.0258(5) Uani 1 1 d . . . . .
H22A H 0.239330 0.482548 0.382612 0.039 Uiso 1 1 calc R U . . .
H22B H 0.279088 0.508367 0.481600 0.039 Uiso 1 1 calc R U . . .
H22C H 0.313252 0.429209 0.440567 0.039 Uiso 1 1 calc R U . . .
C23 C 0.65073(15) 0.91120(12) 0.37242(14) 0.0216(4) Uani 1 1 d . . . . .
H23 H 0.703773 0.881493 0.372144 0.026 Uiso 1 1 calc R U . . .
C24 C 0.64490(16) 0.98690(13) 0.33419(15) 0.0263(5) Uani 1 1 d . . . . .
H24 H 0.693171 1.007567 0.308212 0.032 Uiso 1 1 calc R U . . .
C25 C 0.56920(17) 1.03033(12) 0.33482(14) 0.0259(5) Uani 1 1 d . . . . .
H25 H 0.564755 1.081657 0.309672 0.031 Uiso 1 1 calc R U . . .
C26 C 0.49780(15) 0.99888(11) 0.37280(13) 0.0211(4) Uani 1 1 d . . . . .
C27 C 0.41515(17) 1.03980(12) 0.37372(14) 0.0257(5) Uani 1 1 d . . . . .
H27 H 0.408193 1.091597 0.350052 0.031 Uiso 1 1 calc R U . . .
C28 C 0.34710(16) 1.00592(12) 0.40766(14) 0.0249(5) Uani 1 1 d . . . . .
H28 H 0.293066 1.034258 0.407532 0.030 Uiso 1 1 calc R U . . .
C29 C 0.35512(14) 0.92775(12) 0.44393(13) 0.0211(4) Uani 1 1 d . . . . .
C30 C 0.28537(15) 0.88879(14) 0.47772(15) 0.0257(4) Uani 1 1 d . . . . .
H30 H 0.229918 0.914757 0.477989 0.031 Uiso 1 1 calc R U . . .
C31 C 0.29710(15) 0.81375(14) 0.51013(15) 0.0266(4) Uani 1 1 d . . . . .
H31 H 0.249891 0.786854 0.531921 0.032 Uiso 1 1 calc R U . . .
C32 C 0.37999(14) 0.77734(13) 0.51058(14) 0.0221(4) Uani 1 1 d . . . . .
H32 H 0.388155 0.725349 0.533459 0.027 Uiso 1 1 calc R U . . .
C33 C 0.43585(13) 0.88639(11) 0.44566(12) 0.0167(4) Uani 1 1 d . . . . .
C34 C 0.50847(14) 0.92216(11) 0.40874(12) 0.0164(4) Uani 1 1 d . . . . .
O1W O 0.85529(12) 0.81844(10) 0.41673(11) 0.0310(4) Uani 1 1 d . . . . .
H1W H 0.8309(18) 0.7968(18) 0.4517(15) 0.047 Uiso 1 1 calc R U . . .
C1W C 0.92291(18) 0.86850(17) 0.4614(2) 0.0422(7) Uani 1 1 d . . . . .
H1WA H 0.957764 0.890951 0.417431 0.051 Uiso 1 1 calc R U . . .
H1WB H 0.964040 0.836592 0.503843 0.051 Uiso 1 1 calc R U . . .
C2W C 0.88680(18) 0.93422(15) 0.51040(18) 0.0342(5) Uani 1 1 d . . . . .
H2WA H 0.844096 0.964823 0.469313 0.051 Uiso 1 1 calc R U . . .
H2WB H 0.935825 0.968498 0.536422 0.051 Uiso 1 1 calc R U . . .
H2WC H 0.856751 0.912539 0.557665 0.051 Uiso 1 1 calc R U . . .
O2W O 0.03919(13) 0.62968(13) 0.38984(13) 0.0439(5) Uani 1 1 d . . . . .
H2WO H 0.081211 0.639173 0.361220 0.053 Uiso 1 1 calc R U . . .
C3W C 0.0573(2) 0.66595(19) 0.47534(19) 0.0433(7) Uani 1 1 d . . . . .
H3WA H 0.003243 0.662268 0.504333 0.052 Uiso 1 1 calc R U . . .
H3WB H 0.069837 0.722551 0.467411 0.052 Uiso 1 1 calc R U . . .
C4W C 0.1331(2) 0.63079(19) 0.5348(2) 0.0461(7) Uani 1 1 d . . . . .
H4WA H 0.123739 0.573879 0.539358 0.069 Uiso 1 1 calc R U . . .
H4WB H 0.137272 0.654694 0.593809 0.069 Uiso 1 1 calc R U . . .
H4WC H 0.188482 0.640487 0.510692 0.069 Uiso 1 1 calc R U . . .
O3W O 0.18612(11) 0.65712(11) 0.30390(11) 0.0304(4) Uani 1 1 d . . . . .
H3OW H 0.229460 0.628725 0.325127 0.037 Uiso 1 1 calc R U . . .
C5W C 0.1741(2) 0.6526(2) 0.20974(19) 0.0470(7) Uani 1 1 d . . . . .
H5WA H 0.231760 0.638703 0.190767 0.056 Uiso 1 1 calc R U . . .
H5WB H 0.156563 0.705278 0.185064 0.056 Uiso 1 1 calc R U . . .
C6W C 0.1085(3) 0.5966(3) 0.1734(3) 0.0822(15) Uani 1 1 d . . . . .
H6WA H 0.051085 0.609936 0.191638 0.123 Uiso 1 1 calc R U . . .
H6WB H 0.126751 0.543806 0.195128 0.123 Uiso 1 1 calc R U . . .
H6WC H 0.102769 0.597475 0.108534 0.123 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 N4 2.2939(17) . ?
Cd1 N3 2.2979(16) . ?
Cd1 O2 2.3123(15) . ?
Cd1 O4 2.3412(13) . ?
Cd1 O5 2.3515(14) . ?
Cd1 O1 2.3637(14) . ?
Cd1 C1 2.6731(19) . ?
Cd1 C12 2.6801(18) . ?
O1 C1 1.250(2) . ?
O2 C1 1.275(2) . ?
O3 C10 1.225(2) . ?
O4 C12 1.274(2) . ?
O5 C12 1.254(2) . ?
O6 C21 1.236(2) . ?
N1 C10 1.361(2) . ?
N1 C2 1.407(2) . ?
N1 H1N 0.8800 . ?
N2 C21 1.344(2) . ?
N2 C13 1.414(2) . ?
N2 H2N 0.8800 . ?
N3 C23 1.325(3) . ?
N3 C34 1.360(3) . ?
N4 C32 1.329(3) . ?
N4 C33 1.362(2) . ?
C1 C2 1.506(3) . ?
C2 C3 1.341(3) . ?
C3 C4 1.474(3) . ?
C3 H3 0.9500 . ?
C4 C9 1.397(3) . ?
C4 C5 1.400(3) . ?
C5 C6 1.390(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.505(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.503(2) . ?
C13 C14 1.343(3) . ?
C14 C15 1.467(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(3) . ?
C15 C20 1.406(3) . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.505(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.408(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.407(3) . ?
C25 H25 0.9500 . ?
C26 C34 1.412(3) . ?
C26 C27 1.435(3) . ?
C27 C28 1.350(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.435(3) . ?
C28 H28 0.9500 . ?
C29 C33 1.408(3) . ?
C29 C30 1.409(3) . ?
C30 C31 1.368(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.444(3) . ?
O1W C1W 1.424(3) . ?
O1W H1W 0.78(3) . ?
C1W C2W 1.491(3) . ?
C1W H1WA 0.9900 . ?
C1W H1WB 0.9900 . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
O2W C3W 1.430(3) . ?
O2W H2WO 0.8400 . ?
C3W C4W 1.479(4) . ?
C3W H3WA 0.9900 . ?
C3W H3WB 0.9900 . ?
C4W H4WA 0.9800 . ?
C4W H4WB 0.9800 . ?
C4W H4WC 0.9800 . ?
O3W C5W 1.422(3) . ?
O3W H3OW 0.8400 . ?
C5W C6W 1.427(5) . ?
C5W H5WA 0.9900 . ?
C5W H5WB 0.9900 . ?
C6W H6WA 0.9800 . ?
C6W H6WB 0.9800 . ?
C6W H6WC 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
N4 Cd1 N3 73.19(6) . . ?
N4 Cd1 O2 154.07(6) . . ?
N3 Cd1 O2 96.31(6) . . ?
N4 Cd1 O4 87.22(5) . . ?
N3 Cd1 O4 148.34(5) . . ?
O2 Cd1 O4 111.03(5) . . ?
N4 Cd1 O5 111.62(5) . . ?
N3 Cd1 O5 107.81(5) . . ?
O2 Cd1 O5 94.09(5) . . ?
O4 Cd1 O5 56.26(5) . . ?
N4 Cd1 O1 105.33(5) . . ?
N3 Cd1 O1 113.37(5) . . ?
O2 Cd1 O1 56.32(5) . . ?
O4 Cd1 O1 95.45(5) . . ?
O5 Cd1 O1 130.74(5) . . ?
N4 Cd1 C1 131.57(6) . . ?
N3 Cd1 C1 107.97(6) . . ?
O2 Cd1 C1 28.49(5) . . ?
O4 Cd1 C1 103.64(5) . . ?
O5 Cd1 C1 113.52(5) . . ?
O1 Cd1 C1 27.88(5) . . ?
N4 Cd1 C12 100.72(6) . . ?
N3 Cd1 C12 130.92(6) . . ?
O2 Cd1 C12 103.87(6) . . ?
O4 Cd1 C12 28.38(5) . . ?
O5 Cd1 C12 27.88(5) . . ?
O1 Cd1 C12 115.10(5) . . ?
C1 Cd1 C12 110.97(5) . . ?
C1 O1 Cd1 89.95(11) . . ?
C1 O2 Cd1 91.67(11) . . ?
C12 O4 Cd1 90.75(11) . . ?
C12 O5 Cd1 90.79(11) . . ?
C10 N1 C2 121.35(16) . . ?
C10 N1 H1N 119.3 . . ?
C2 N1 H1N 119.3 . . ?
C21 N2 C13 123.00(16) . . ?
C21 N2 H2N 118.5 . . ?
C13 N2 H2N 118.5 . . ?
C23 N3 C34 119.02(17) . . ?
C23 N3 Cd1 126.10(14) . . ?
C34 N3 Cd1 114.87(13) . . ?
C32 N4 C33 118.91(18) . . ?
C32 N4 Cd1 126.01(14) . . ?
C33 N4 Cd1 115.06(13) . . ?
O1 C1 O2 121.84(18) . . ?
O1 C1 C2 120.16(17) . . ?
O2 C1 C2 117.79(17) . . ?
O1 C1 Cd1 62.16(10) . . ?
O2 C1 Cd1 59.84(10) . . ?
C2 C1 Cd1 170.74(13) . . ?
C3 C2 N1 123.99(18) . . ?
C3 C2 C1 117.89(17) . . ?
N1 C2 C1 117.50(16) . . ?
C2 C3 C4 128.97(18) . . ?
C2 C3 H3 115.5 . . ?
C4 C3 H3 115.5 . . ?
C9 C4 C5 118.65(19) . . ?
C9 C4 C3 123.46(18) . . ?
C5 C4 C3 117.82(19) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C7 C6 C5 119.9(2) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 119.9(2) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 120.2(2) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
O3 C10 N1 121.71(19) . . ?
O3 C10 C11 122.91(18) . . ?
N1 C10 C11 115.38(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 O4 122.19(17) . . ?
O5 C12 C13 120.09(17) . . ?
O4 C12 C13 117.54(16) . . ?
O5 C12 Cd1 61.32(10) . . ?
O4 C12 Cd1 60.87(9) . . ?
C13 C12 Cd1 174.85(13) . . ?
C14 C13 N2 123.36(16) . . ?
C14 C13 C12 118.98(17) . . ?
N2 C13 C12 116.83(16) . . ?
C13 C14 C15 130.42(18) . . ?
C13 C14 H14 114.8 . . ?
C15 C14 H14 114.8 . . ?
C16 C15 C20 117.91(17) . . ?
C16 C15 C14 125.29(18) . . ?
C20 C15 C14 116.73(17) . . ?
C17 C16 C15 120.65(18) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120.57(19) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.74(18) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 121.08(19) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
O6 C21 N2 122.11(18) . . ?
O6 C21 C22 122.04(18) . . ?
N2 C21 C22 115.83(17) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 122.2(2) . . ?
N3 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 119.85(19) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C34 117.3(2) . . ?
C25 C26 C27 123.20(19) . . ?
C34 C26 C27 119.5(2) . . ?
C28 C27 C26 121.10(19) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 121.0(2) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C33 C29 C30 117.23(19) . . ?
C33 C29 C28 119.4(2) . . ?
C30 C29 C28 123.3(2) . . ?
C31 C30 C29 120.3(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 118.7(2) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
N4 C32 C31 122.7(2) . . ?
N4 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
N4 C33 C29 122.05(19) . . ?
N4 C33 C34 118.28(17) . . ?
C29 C33 C34 119.67(18) . . ?
N3 C34 C26 122.24(19) . . ?
N3 C34 C33 118.48(17) . . ?
C26 C34 C33 119.27(18) . . ?
C1W O1W H1W 109.5 . . ?
O1W C1W C2W 113.2(2) . . ?
O1W C1W H1WA 108.9 . . ?
C2W C1W H1WA 108.9 . . ?
O1W C1W H1WB 108.9 . . ?
C2W C1W H1WB 108.9 . . ?
H1WA C1W H1WB 107.8 . . ?
C1W C2W H2WA 109.5 . . ?
C1W C2W H2WB 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
C1W C2W H2WC 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
C3W O2W H2WO 109.5 . . ?
O2W C3W C4W 114.3(2) . . ?
O2W C3W H3WA 108.7 . . ?
C4W C3W H3WA 108.7 . . ?
O2W C3W H3WB 108.7 . . ?
C4W C3W H3WB 108.7 . . ?
H3WA C3W H3WB 107.6 . . ?
C3W C4W H4WA 109.5 . . ?
C3W C4W H4WB 109.5 . . ?
H4WA C4W H4WB 109.5 . . ?
C3W C4W H4WC 109.5 . . ?
H4WA C4W H4WC 109.5 . . ?
H4WB C4W H4WC 109.5 . . ?
C5W O3W H3OW 109.5 . . ?
O3W C5W C6W 113.8(3) . . ?
O3W C5W H5WA 108.8 . . ?
C6W C5W H5WA 108.8 . . ?
O3W C5W H5WB 108.8 . . ?
C6W C5W H5WB 108.8 . . ?
H5WA C5W H5WB 107.7 . . ?
C5W C6W H6WA 109.5 . . ?
C5W C6W H6WB 109.5 . . ?
H6WA C6W H6WB 109.5 . . ?
C5W C6W H6WC 109.5 . . ?
H6WA C6W H6WC 109.5 . . ?
H6WB C6W H6WC 109.5 . . ?

_refine_diff_density_max         1.521
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.090

####################################################################### 
# 
# 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_C20ZB173_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2124510'
loop_
_audit_author_name
_audit_author_address
'M. Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2021-11-26 deposited with the CCDC.	2022-02-08 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 H42 Cd N4 O8, 2(H2 O)'
_chemical_formula_sum            'C44 H46 Cd N4 O10'
_chemical_formula_weight         903.25

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                   8.5444(3)
_cell_length_b                   22.0061(8)
_cell_length_c                   11.1259(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.9050(10)
_cell_angle_gamma                90
_cell_volume                     2066.77(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      30.53

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          00.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.592
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6718
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'D8 venture'
_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            44074
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.584
_diffrn_reflns_theta_max         30.530
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6266
_reflns_number_gt                5565
_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 APEX3'
_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)+(0.0243P)²+1.4761P] 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         6266
_refine_ls_number_parameters     281
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0232
_refine_ls_wR_factor_ref         0.0614
_refine_ls_wR_factor_gt          0.0566
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.056
_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 0.500000 0.500000 0.500000 0.01173(4) Uani 1 2 d S U P . .
O1 O 0.38197(11) 0.46796(4) 0.65910(8) 0.01589(17) Uani 1 1 d . . . . .
O2 O 0.48272(11) 0.53458(4) 0.80411(8) 0.01773(18) Uani 1 1 d . . . . .
O3 O 0.13053(12) 0.53162(5) 0.85024(10) 0.0251(2) Uani 1 1 d D . . . .
O4 O 0.38828(12) 0.42061(4) 0.38000(9) 0.01682(16) Uani 1 1 d . U . . .
H4OA H 0.294(2) 0.4155(9) 0.3580(17) 0.025 Uiso 1 1 d . U . . .
H4OB H 0.425(2) 0.4291(9) 0.3130(18) 0.025 Uiso 1 1 d . U . . .
N1 N 0.31541(12) 0.47596(5) 0.96706(9) 0.01464(19) Uani 1 1 d . . . . .
H1 H 0.359037 0.465014 1.040738 0.018 Uiso 1 1 calc R U . . .
N2 N 0.71220(12) 0.43673(5) 0.57336(10) 0.01480(18) Uani 1 1 d . U . . .
C1 C 0.40967(14) 0.48660(6) 0.76769(11) 0.0136(2) Uani 1 1 d . . . . .
C2 C 0.35640(14) 0.44598(6) 0.86366(11) 0.0131(2) Uani 1 1 d . . . . .
C3 C 0.36404(15) 0.38558(6) 0.85044(11) 0.0154(2) Uani 1 1 d . . . . .
H3 H 0.404207 0.373101 0.779368 0.018 Uiso 1 1 calc R U . . .
C4 C 0.32177(15) 0.33516(6) 0.92560(11) 0.0164(2) Uani 1 1 d . . . . .
C5 C 0.24237(16) 0.34110(6) 1.02665(12) 0.0202(3) Uani 1 1 d . . . . .
H5 H 0.216165 0.380324 1.053125 0.024 Uiso 1 1 calc R U . . .
C6 C 0.20205(18) 0.28967(7) 1.08801(14) 0.0261(3) Uani 1 1 d . . . . .
H6 H 0.148583 0.294023 1.156296 0.031 Uiso 1 1 calc R U . . .
C7 C 0.23944(19) 0.23198(7) 1.05009(15) 0.0286(3) Uani 1 1 d . . . . .
H7 H 0.211159 0.197112 1.092275 0.034 Uiso 1 1 calc R U . . .
C8 C 0.31794(18) 0.22530(7) 0.95082(14) 0.0264(3) Uani 1 1 d . . . . .
H8 H 0.343816 0.185927 0.924884 0.032 Uiso 1 1 calc R U . . .
C9 C 0.35861(17) 0.27657(6) 0.88938(13) 0.0208(3) Uani 1 1 d . . . . .
H9 H 0.412502 0.271760 0.821428 0.025 Uiso 1 1 calc R U . . .
C10 C 0.20833(15) 0.52165(6) 0.95102(12) 0.0181(2) Uani 1 1 d . . . . .
C11 C 0.18927(18) 0.55849(7) 1.06177(14) 0.0259(3) Uani 1 1 d . . . . .
H11A H 0.243234 0.597619 1.058660 0.039 Uiso 1 1 calc R U . . .
H11B H 0.235762 0.536381 1.135142 0.039 Uiso 1 1 calc R U . . .
H11C H 0.076385 0.565452 1.063647 0.039 Uiso 1 1 calc R U . . .
C12 C 0.68949(14) 0.38118(6) 0.61712(11) 0.0151(2) Uani 1 1 d . . . . .
H12 H 0.585047 0.365105 0.605498 0.018 Uiso 1 1 calc R U . . .
C13 C 0.81205(14) 0.34578(6) 0.67904(11) 0.0143(2) Uani 1 1 d . . . . .
C14 C 0.96428(15) 0.37068(6) 0.69561(11) 0.0164(2) Uani 1 1 d . . . . .
H14 H 1.050457 0.348656 0.739303 0.020 Uiso 1 1 calc R U . . .
C15 C 0.98968(15) 0.42746(6) 0.64837(12) 0.0179(2) Uani 1 1 d . . . . .
H15 H 1.093137 0.444371 0.657364 0.021 Uiso 1 1 calc R U . . .
C16 C 0.86057(15) 0.45908(6) 0.58761(12) 0.0168(2) Uani 1 1 d . . . . .
H16 H 0.877567 0.497965 0.554848 0.020 Uiso 1 1 calc R U . . .
C17 C 0.78185(14) 0.28414(6) 0.72472(12) 0.0160(2) Uani 1 1 d . . . . .
C18 C 0.67817(16) 0.24424(6) 0.65437(13) 0.0206(3) Uani 1 1 d . . . . .
H18 H 0.625333 0.256889 0.576966 0.025 Uiso 1 1 calc R U . . .
C19 C 0.65155(17) 0.18623(7) 0.69649(15) 0.0249(3) Uani 1 1 d . . . . .
H19 H 0.581114 0.159448 0.647765 0.030 Uiso 1 1 calc R U . . .
C20 C 0.72764(17) 0.16746(7) 0.80945(14) 0.0250(3) Uani 1 1 d . . . . .
H20 H 0.708857 0.127969 0.838641 0.030 Uiso 1 1 calc R U . . .
C21 C 0.83165(18) 0.20671(7) 0.87991(13) 0.0243(3) Uani 1 1 d . . . . .
H21 H 0.884080 0.193861 0.957293 0.029 Uiso 1 1 calc R U . . .
C22 C 0.85946(16) 0.26466(6) 0.83787(12) 0.0200(2) Uani 1 1 d . . . . .
H22 H 0.931424 0.291037 0.886260 0.024 Uiso 1 1 calc R U . . .
O1W O -0.07898(14) 0.60234(6) 0.70499(15) 0.0420(3) Uani 1 1 d D . . . .
H1WA H -0.034(3) 0.6320(8) 0.685(2) 0.063 Uiso 1 1 d D U . . .
H1WB H -0.025(2) 0.5837(9) 0.7524(19) 0.063 Uiso 1 1 d D 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 O1 2.2804(9) 3_666 ?
Cd1 O1 2.2804(9) . ?
Cd1 O4 2.3134(9) 3_666 ?
Cd1 O4 2.3134(9) . ?
Cd1 N2 2.3311(10) 3_666 ?
Cd1 N2 2.3311(10) . ?
O1 C1 1.2632(15) . ?
O2 C1 1.2610(15) . ?
O3 C10 1.2315(17) . ?
O4 H4OA 0.81(2) . ?
O4 H4OB 0.87(2) . ?
N1 C10 1.3525(17) . ?
N1 C2 1.4164(15) . ?
N1 H1 0.8800 . ?
N2 C12 1.3410(16) . ?
N2 C16 1.3461(16) . ?
C1 C2 1.5156(17) . ?
C2 C3 1.3399(17) . ?
C3 C4 1.4678(17) . ?
C3 H3 0.9500 . ?
C4 C9 1.4012(19) . ?
C4 C5 1.4062(19) . ?
C5 C6 1.3924(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.391(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.5047(19) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.3981(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.3970(17) . ?
C13 C17 1.4853(18) . ?
C14 C15 1.3856(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.3884(18) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.3963(18) . ?
C17 C18 1.3976(18) . ?
C18 C19 1.391(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
O1W H1WA 0.805(9) . ?
O1W H1WB 0.763(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
O1 Cd1 O1 180.0 3_666 . ?
O1 Cd1 O4 91.26(3) 3_666 3_666 ?
O1 Cd1 O4 88.74(3) . 3_666 ?
O1 Cd1 O4 88.74(3) 3_666 . ?
O1 Cd1 O4 91.26(3) . . ?
O4 Cd1 O4 180.0 3_666 . ?
O1 Cd1 N2 87.53(4) 3_666 3_666 ?
O1 Cd1 N2 92.46(4) . 3_666 ?
O4 Cd1 N2 88.86(4) 3_666 3_666 ?
O4 Cd1 N2 91.14(4) . 3_666 ?
O1 Cd1 N2 92.47(4) 3_666 . ?
O1 Cd1 N2 87.54(4) . . ?
O4 Cd1 N2 91.14(4) 3_666 . ?
O4 Cd1 N2 88.86(4) . . ?
N2 Cd1 N2 180.0 3_666 . ?
C1 O1 Cd1 127.02(8) . . ?
Cd1 O4 H4OA 125.5(14) . . ?
Cd1 O4 H4OB 99.3(12) . . ?
H4OA O4 H4OB 103.7(18) . . ?
C10 N1 C2 119.11(11) . . ?
C10 N1 H1 120.4 . . ?
C2 N1 H1 120.4 . . ?
C12 N2 C16 118.48(11) . . ?
C12 N2 Cd1 121.54(8) . . ?
C16 N2 Cd1 119.36(8) . . ?
O2 C1 O1 126.12(12) . . ?
O2 C1 C2 117.08(11) . . ?
O1 C1 C2 116.74(11) . . ?
C3 C2 N1 125.00(11) . . ?
C3 C2 C1 118.87(11) . . ?
N1 C2 C1 115.87(10) . . ?
C2 C3 C4 131.82(12) . . ?
C2 C3 H3 114.1 . . ?
C4 C3 H3 114.1 . . ?
C9 C4 C5 118.24(12) . . ?
C9 C4 C3 116.47(12) . . ?
C5 C4 C3 125.24(12) . . ?
C6 C5 C4 120.21(14) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 120.49(14) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C8 C7 C6 120.06(13) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 119.62(14) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C4 121.38(14) . . ?
C8 C9 H9 119.3 . . ?
C4 C9 H9 119.3 . . ?
O3 C10 N1 120.75(12) . . ?
O3 C10 C11 122.55(13) . . ?
N1 C10 C11 116.70(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C13 123.18(11) . . ?
N2 C12 H12 118.4 . . ?
C13 C12 H12 118.4 . . ?
C14 C13 C12 117.24(12) . . ?
C14 C13 C17 121.37(11) . . ?
C12 C13 C17 121.39(11) . . ?
C15 C14 C13 120.06(12) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 118.51(12) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
N2 C16 C15 122.48(12) . . ?
N2 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C22 C17 C18 118.91(12) . . ?
C22 C17 C13 120.36(12) . . ?
C18 C17 C13 120.71(12) . . ?
C19 C18 C17 120.69(13) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.07(14) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 119.68(13) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 120.48(13) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C17 120.16(13) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
H1WA O1W H1WB 111.4(15) . . ?

_refine_diff_density_max         0.442
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_C20ZB153_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2124511'
loop_
_audit_author_name
_audit_author_address
'M. Font-Bardia'
;Universitat de Barcelona
Spain
;
_audit_update_record             
;
2021-11-26 deposited with the CCDC.	2022-02-08 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         'C64 H56 Cd2 N8 O12, 2(C H4 O)'
_chemical_formula_sum            'C66 H64 Cd2 N8 O14'
_chemical_formula_weight         1418.05

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                   9.1064(7)
_cell_length_b                   12.4497(10)
_cell_length_c                   14.1999(12)
_cell_angle_alpha                101.718(3)
_cell_angle_beta                 106.897(3)
_cell_angle_gamma                90.206(3)
_cell_volume                     1504.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9792
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      31.57

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_F_000             724
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.782
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6966
_exptl_absorpt_correction_T_max  0.7463
_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            56350
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.343
_diffrn_reflns_theta_max         31.596
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10043
_reflns_number_gt                8961
_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 APEX3'
_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)+(0.0328P)²+1.7324P] 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         10043
_refine_ls_number_parameters     416
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0803
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.003
_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 0.17829(2) 0.59003(2) 0.50477(2) 0.01212(4) Uani 1 1 d . U . . .
O1 O 0.34663(15) 0.49502(11) 0.62474(11) 0.0177(3) Uani 1 1 d . . . . .
O2 O 0.09899(15) 0.44640(11) 0.56760(10) 0.0154(2) Uani 1 1 d . U . . .
O3 O 0.18561(17) 0.10825(12) 0.59370(12) 0.0225(3) Uani 1 1 d . . . . .
O4 O 0.26999(16) 0.47156(11) 0.38574(10) 0.0168(2) Uani 1 1 d . U . . .
O5 O 0.15290(16) 0.61651(12) 0.34013(10) 0.0182(3) Uani 1 1 d . U . . .
O6 O 0.2127(2) 0.28313(14) 0.10783(14) 0.0343(4) Uani 1 1 d . . . . .
N1 N 0.12588(18) 0.27656(13) 0.66521(12) 0.0153(3) Uani 1 1 d . . . . .
H1N H 0.059639 0.312277 0.692119 0.018 Uiso 1 1 calc R U . . .
N2 N 0.37013(18) 0.42296(13) 0.21904(12) 0.0157(3) Uani 1 1 d . . . . .
H2N H 0.465845 0.443847 0.255091 0.019 Uiso 1 1 calc R U . . .
N3 N 0.10954(18) 0.73636(13) 0.60931(12) 0.0154(3) Uani 1 1 d . . . . .
N4 N 0.37322(18) 0.73094(13) 0.55721(12) 0.0155(3) Uani 1 1 d . U . . .
C1 C 0.2349(2) 0.43119(14) 0.61748(13) 0.0132(3) Uani 1 1 d . . . . .
C2 C 0.2605(2) 0.33500(15) 0.66772(14) 0.0145(3) Uani 1 1 d . . . . .
C3 C 0.4060(2) 0.30906(15) 0.70729(15) 0.0176(3) Uani 1 1 d . . . . .
H3 H 0.482045 0.350288 0.693189 0.021 Uiso 1 1 calc R U . . .
C4 C 0.4670(2) 0.22845(16) 0.76813(16) 0.0220(4) Uani 1 1 d . . . . .
C5 C 0.6144(3) 0.19484(18) 0.77137(19) 0.0295(5) Uani 1 1 d . . . . .
H5 H 0.668156 0.220912 0.731401 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6832(3) 0.1234(2) 0.8327(2) 0.0402(7) Uani 1 1 d . . . . .
H6 H 0.782548 0.099959 0.833370 0.048 Uiso 1 1 calc R U . . .
C7 C 0.6071(3) 0.0867(2) 0.8925(2) 0.0428(7) Uani 1 1 d . . . . .
H7 H 0.654265 0.038245 0.934393 0.051 Uiso 1 1 calc R U . . .
C8 C 0.4615(3) 0.1208(2) 0.89121(19) 0.0367(6) Uani 1 1 d . . . . .
H8 H 0.409993 0.096351 0.933125 0.044 Uiso 1 1 calc R U . . .
C9 C 0.3907(3) 0.19073(18) 0.82888(17) 0.0281(5) Uani 1 1 d . . . . .
H9 H 0.290477 0.212785 0.827620 0.034 Uiso 1 1 calc R U . . .
C10 C 0.0936(2) 0.16684(15) 0.62284(14) 0.0164(3) Uani 1 1 d . . . . .
C11 C -0.0637(2) 0.12231(17) 0.61793(18) 0.0228(4) Uani 1 1 d . . . . .
H11A H -0.135551 0.180700 0.611785 0.034 Uiso 1 1 calc R U . . .
H11B H -0.057248 0.096064 0.679479 0.034 Uiso 1 1 calc R U . . .
H11C H -0.100212 0.061291 0.559352 0.034 Uiso 1 1 calc R U . . .
C12 C 0.2235(2) 0.53079(15) 0.32187(13) 0.0143(3) Uani 1 1 d . . . . .
C13 C 0.2574(2) 0.50107(15) 0.22287(13) 0.0144(3) Uani 1 1 d . . . . .
C14 C 0.1861(2) 0.55146(16) 0.14876(14) 0.0166(3) Uani 1 1 d . . . . .
H14 H 0.110068 0.597947 0.164209 0.020 Uiso 1 1 calc R U . . .
C15 C 0.2021(2) 0.54915(17) 0.04885(14) 0.0183(4) Uani 1 1 d . . . . .
C16 C 0.1185(3) 0.6226(2) -0.00424(16) 0.0254(4) Uani 1 1 d . . . . .
H16 H 0.052623 0.668505 0.024494 0.030 Uiso 1 1 calc R U . . .
C17 C 0.1291(3) 0.6304(2) -0.09814(18) 0.0314(5) Uani 1 1 d . . . . .
H17 H 0.070835 0.681174 -0.133013 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2242(3) 0.5644(2) -0.14081(16) 0.0295(5) Uani 1 1 d . . . . .
H18 H 0.233140 0.570270 -0.204611 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3060(4) 0.4900(3) -0.0902(2) 0.0420(7) Uani 1 1 d . . . . .
H19 H 0.370236 0.443617 -0.119998 0.050 Uiso 1 1 calc R U . . .
C20 C 0.2961(3) 0.4818(2) 0.00408(19) 0.0369(6) Uani 1 1 d . . . . .
H20 H 0.353595 0.430154 0.038061 0.044 Uiso 1 1 calc R U . . .
C21 C 0.3407(2) 0.31902(17) 0.16400(15) 0.0200(4) Uani 1 1 d . . . . .
C22 C 0.4785(3) 0.25094(18) 0.17299(17) 0.0259(4) Uani 1 1 d . . . . .
H22A H 0.452389 0.178538 0.183093 0.039 Uiso 1 1 calc R U . . .
H22B H 0.563944 0.287960 0.230543 0.039 Uiso 1 1 calc R U . . .
H22C H 0.508858 0.242004 0.111193 0.039 Uiso 1 1 calc R U . . .
C23 C -0.0104(2) 0.72966(16) 0.64537(15) 0.0188(4) Uani 1 1 d . . . . .
H23 H -0.079967 0.666283 0.618852 0.023 Uiso 1 1 calc R U . . .
C24 C -0.0369(2) 0.81140(17) 0.71968(16) 0.0209(4) Uani 1 1 d . . . . .
H24 H -0.121973 0.803806 0.744362 0.025 Uiso 1 1 calc R U . . .
C25 C 0.0633(3) 0.90433(17) 0.75711(16) 0.0226(4) Uani 1 1 d . . . . .
H25 H 0.048447 0.961653 0.808262 0.027 Uiso 1 1 calc R U . . .
C26 C 0.1859(2) 0.91257(16) 0.71885(15) 0.0203(4) Uani 1 1 d . . . . .
H26 H 0.254948 0.976242 0.742928 0.024 Uiso 1 1 calc R U . . .
C27 C 0.2069(2) 0.82698(14) 0.64498(14) 0.0142(3) Uani 1 1 d . . . . .
C28 C 0.3418(2) 0.82844(15) 0.60595(14) 0.0144(3) Uani 1 1 d . . . . .
C29 C 0.4323(2) 0.92414(16) 0.62085(16) 0.0201(4) Uani 1 1 d . . . . .
H29 H 0.407206 0.992617 0.654081 0.024 Uiso 1 1 calc R U . . .
C30 C 0.5604(2) 0.91730(18) 0.58598(17) 0.0233(4) Uani 1 1 d . . . . .
H30 H 0.624026 0.981532 0.595204 0.028 Uiso 1 1 calc R U . . .
C31 C 0.5950(2) 0.81689(18) 0.53788(17) 0.0227(4) Uani 1 1 d . . . . .
H31 H 0.682811 0.810629 0.514364 0.027 Uiso 1 1 calc R U . . .
C32 C 0.4973(2) 0.72505(17) 0.52483(16) 0.0204(4) Uani 1 1 d . . . . .
H32 H 0.519949 0.655678 0.491660 0.024 Uiso 1 1 calc R U . . .
O1W O 0.1108(13) 0.1042(8) -0.0421(7) 0.144(3) Uani 0.75 1 d D . P A -1
H1WO H 0.142485 0.169655 -0.014172 0.216 Uiso 0.75 1 calc R U P A -1
C1W C 0.0267(13) 0.0623(8) 0.0137(8) 0.144(3) Uani 0.75 1 d D . P A -1
H1WA H -0.010216 0.123479 0.054221 0.173 Uiso 0.75 1 calc R U P A -1
H1WB H 0.093368 0.019963 0.058136 0.173 Uiso 0.75 1 calc R U P A -1
H1WC H -0.061312 0.014565 -0.032731 0.173 Uiso 0.75 1 calc R U P A -1
O1W' O 0.0927(11) 0.1718(7) -0.0998(6) 0.0447(17) Uani 0.25 1 d D . P B -2
H1W' H 0.129962 0.233808 -0.064432 0.067 Uiso 0.25 1 calc R U P B -2
C1W' C 0.112(3) 0.0923(13) -0.0362(13) 0.0447(17) Uani 0.25 1 d D . P B -2
H1WD H 0.028027 0.095681 -0.005543 0.067 Uiso 0.25 1 calc R U P B -2
H1WE H 0.210568 0.109178 0.016941 0.067 Uiso 0.25 1 calc R U P B -2
H1WF H 0.110174 0.018359 -0.076849 0.067 Uiso 0.25 1 calc R U P 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 N3 2.3162(16) . ?
Cd1 N4 2.3370(16) . ?
Cd1 O2 2.3512(13) . ?
Cd1 O4 2.3550(13) . ?
Cd1 O5 2.3720(14) . ?
Cd1 O2 2.4355(13) 2_566 ?
Cd1 O1 2.4423(14) . ?
Cd1 C12 2.7024(18) . ?
Cd1 C1 2.7479(18) . ?
O1 C1 1.256(2) . ?
O2 C1 1.271(2) . ?
O3 C10 1.220(2) . ?
O4 C12 1.264(2) . ?
O5 C12 1.268(2) . ?
O6 C21 1.228(3) . ?
N1 C10 1.369(2) . ?
N1 C2 1.411(2) . ?
N1 H1N 0.8800 . ?
N2 C21 1.350(2) . ?
N2 C13 1.422(2) . ?
N2 H2N 0.8800 . ?
N3 C23 1.343(2) . ?
N3 C27 1.347(2) . ?
N4 C32 1.336(2) . ?
N4 C28 1.346(2) . ?
C1 C2 1.500(3) . ?
C2 C3 1.349(3) . ?
C3 C4 1.463(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(3) . ?
C4 C9 1.400(3) . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(3) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.511(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.500(3) . ?
C13 C14 1.340(3) . ?
C14 C15 1.462(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 C20 1.394(3) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.377(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.506(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.488(3) . ?
C28 C29 1.390(3) . ?
C29 C30 1.390(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
O1W C1W 1.415(8) . ?
O1W H1WO 0.8400 . ?
C1W H1WA 0.9800 . ?
C1W H1WB 0.9800 . ?
C1W H1WC 0.9800 . ?
O1W' C1W' 1.448(9) . ?
O1W' H1W' 0.8400 . ?
C1W' H1WD 0.9800 . ?
C1W' H1WE 0.9800 . ?
C1W' H1WF 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
N3 Cd1 N4 71.16(6) . . ?
N3 Cd1 O2 98.42(5) . . ?
N4 Cd1 O2 138.10(5) . . ?
N3 Cd1 O4 167.51(5) . . ?
N4 Cd1 O4 98.81(5) . . ?
O2 Cd1 O4 94.04(5) . . ?
N3 Cd1 O5 114.55(5) . . ?
N4 Cd1 O5 85.18(5) . . ?
O2 Cd1 O5 133.63(5) . . ?
O4 Cd1 O5 55.84(5) . . ?
N3 Cd1 O2 83.24(5) . 2_566 ?
N4 Cd1 O2 142.45(5) . 2_566 ?
O2 Cd1 O2 71.17(5) . 2_566 ?
O4 Cd1 O2 101.77(5) . 2_566 ?
O5 Cd1 O2 80.96(5) . 2_566 ?
N3 Cd1 O1 102.49(5) . . ?
N4 Cd1 O1 87.25(5) . . ?
O2 Cd1 O1 54.58(4) . . ?
O4 Cd1 O1 84.00(5) . . ?
O5 Cd1 O1 137.18(5) . . ?
O2 Cd1 O1 125.75(4) 2_566 . ?
N3 Cd1 C12 141.93(6) . . ?
N4 Cd1 C12 91.89(5) . . ?
O2 Cd1 C12 115.71(5) . . ?
O4 Cd1 C12 27.86(5) . . ?
O5 Cd1 C12 27.98(5) . . ?
O2 Cd1 C12 91.90(5) 2_566 . ?
O1 Cd1 C12 110.68(5) . . ?
N3 Cd1 C1 103.48(5) . . ?
N4 Cd1 C1 113.51(6) . . ?
O2 Cd1 C1 27.48(5) . . ?
O4 Cd1 C1 87.20(5) . . ?
O5 Cd1 C1 141.53(5) . . ?
O2 Cd1 C1 98.62(5) 2_566 . ?
O1 Cd1 C1 27.20(5) . . ?
C12 Cd1 C1 114.57(5) . . ?
C1 O1 Cd1 90.08(11) . . ?
C1 O2 Cd1 93.91(11) . . ?
C1 O2 Cd1 157.08(12) . 2_566 ?
Cd1 O2 Cd1 108.83(5) . 2_566 ?
C12 O4 Cd1 91.55(11) . . ?
C12 O5 Cd1 90.65(11) . . ?
C10 N1 C2 123.02(16) . . ?
C10 N1 H1N 118.5 . . ?
C2 N1 H1N 118.5 . . ?
C21 N2 C13 124.62(16) . . ?
C21 N2 H2N 117.7 . . ?
C13 N2 H2N 117.7 . . ?
C23 N3 C27 119.05(16) . . ?
C23 N3 Cd1 123.10(13) . . ?
C27 N3 Cd1 117.29(12) . . ?
C32 N4 C28 119.23(17) . . ?
C32 N4 Cd1 122.92(13) . . ?
C28 N4 Cd1 116.56(12) . . ?
O1 C1 O2 120.99(17) . . ?
O1 C1 C2 120.11(16) . . ?
O2 C1 C2 118.90(16) . . ?
O1 C1 Cd1 62.72(10) . . ?
O2 C1 Cd1 58.61(9) . . ?
C2 C1 Cd1 173.41(12) . . ?
C3 C2 N1 125.78(17) . . ?
C3 C2 C1 118.75(17) . . ?
N1 C2 C1 115.42(15) . . ?
C2 C3 C4 131.15(19) . . ?
C2 C3 H3 114.4 . . ?
C4 C3 H3 114.4 . . ?
C5 C4 C9 118.9(2) . . ?
C5 C4 C3 117.7(2) . . ?
C9 C4 C3 123.3(2) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.9(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.4(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 120.0(2) . . ?
C8 C9 H9 120.0 . . ?
C4 C9 H9 120.0 . . ?
O3 C10 N1 122.97(18) . . ?
O3 C10 C11 122.15(18) . . ?
N1 C10 C11 114.85(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C12 O5 121.94(17) . . ?
O4 C12 C13 119.05(16) . . ?
O5 C12 C13 118.98(16) . . ?
O4 C12 Cd1 60.59(9) . . ?
O5 C12 Cd1 61.36(9) . . ?
C13 C12 Cd1 176.79(13) . . ?
C14 C13 N2 126.03(17) . . ?
C14 C13 C12 119.00(17) . . ?
N2 C13 C12 114.92(16) . . ?
C13 C14 C15 132.80(18) . . ?
C13 C14 H14 113.6 . . ?
C15 C14 H14 113.6 . . ?
C16 C15 C20 117.90(19) . . ?
C16 C15 C14 116.51(18) . . ?
C20 C15 C14 125.57(19) . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C18 C17 C16 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 121.0(2) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C15 120.3(2) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
O6 C21 N2 122.91(19) . . ?
O6 C21 C22 122.00(19) . . ?
N2 C21 C22 115.04(18) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C24 122.70(18) . . ?
N3 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C25 C24 C23 118.51(19) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 119.03(18) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 119.60(18) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
N3 C27 C26 121.09(17) . . ?
N3 C27 C28 117.02(16) . . ?
C26 C27 C28 121.80(16) . . ?
N4 C28 C29 121.84(17) . . ?
N4 C28 C27 115.97(16) . . ?
C29 C28 C27 122.18(17) . . ?
C30 C29 C28 118.45(19) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C31 C30 C29 119.87(19) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 118.12(19) . . ?
C30 C31 H31 120.9 . . ?
C32 C31 H31 120.9 . . ?
N4 C32 C31 122.45(19) . . ?
N4 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C1W O1W H1WO 109.5 . . ?
O1W C1W H1WA 109.5 . . ?
O1W C1W H1WB 109.5 . . ?
H1WA C1W H1WB 109.5 . . ?
O1W C1W H1WC 109.5 . . ?
H1WA C1W H1WC 109.5 . . ?
H1WB C1W H1WC 109.5 . . ?
C1W' O1W' H1W' 109.5 . . ?
O1W' C1W' H1WD 109.5 . . ?
O1W' C1W' H1WE 109.5 . . ?
H1WD C1W' H1WE 109.5 . . ?
O1W' C1W' H1WF 109.5 . . ?
H1WD C1W' H1WF 109.5 . . ?
H1WE C1W' H1WF 109.5 . . ?

_refine_diff_density_max         1.020
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.101

