# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

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

data_3-L
_database_code_depnum_ccdc_archive 'CCDC 2265360'
loop_
_audit_author_name
_audit_author_address
'Jinfang Zhang'
;Jiangnan University
China
;
_audit_update_record             
;
2023-05-25 deposited with the CCDC.	2023-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H16 N2'
_chemical_formula_weight         332.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.9292(3)
_cell_length_b                   18.0076(5)
_cell_length_c                   10.1009(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.6920(10)
_cell_angle_gamma                90
_cell_volume                     1710.79(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5986
_cell_measurement_theta_min      3.1068
_cell_measurement_theta_max      26.2255

_exptl_crystal_description       bulk
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   0.990
_exptl_transmission_factor_max   0.992
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.076
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18441
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.107
_diffrn_reflns_theta_max         26.407
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3491
_reflns_number_gt                2675
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0605P)²+0.1882P] 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         3491
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0421
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.1002
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
N1 N 1.07744(13) 0.29574(7) 0.13409(13) 0.0470(3) Uani 1 1 d . . . . .
N2 N 0.45821(15) 0.25804(8) 0.04147(16) 0.0607(4) Uani 1 1 d . . . . .
C1 C 1.01042(13) -0.00905(7) 0.26468(13) 0.0339(3) Uani 1 1 d . . . . .
C2 C 1.12651(15) -0.05544(8) 0.28594(16) 0.0430(3) Uani 1 1 d . . . . .
H2 H 1.134313 -0.098802 0.337880 0.052 Uiso 1 1 calc R U . . .
C3 C 1.23036(15) -0.03624(9) 0.22874(17) 0.0491(4) Uani 1 1 d . . . . .
H3 H 1.309604 -0.066535 0.243020 0.059 Uiso 1 1 calc R U . . .
C4 C 1.21733(16) 0.02794(9) 0.15011(18) 0.0505(4) Uani 1 1 d . . . . .
H4 H 1.288576 0.040364 0.112667 0.061 Uiso 1 1 calc R U . . .
C5 C 1.10033(15) 0.07394(8) 0.12620(16) 0.0434(4) Uani 1 1 d . . . . .
H5 H 1.091978 0.116355 0.071624 0.052 Uiso 1 1 calc R U . . .
C6 C 0.99525(13) 0.05603(7) 0.18472(14) 0.0336(3) Uani 1 1 d . . . . .
C7 C 0.85284(13) 0.08893(7) 0.16851(13) 0.0318(3) Uani 1 1 d . . . . .
C8 C 0.78733(13) 0.03874(7) 0.24797(13) 0.0328(3) Uani 1 1 d . . . . .
C9 C 0.88505(14) -0.01762(7) 0.30931(14) 0.0344(3) Uani 1 1 d . . . . .
C10 C 0.85857(16) -0.06822(8) 0.40130(15) 0.0435(4) Uani 1 1 d . . . . .
H10 H 0.925372 -0.104402 0.443481 0.052 Uiso 1 1 calc R U . . .
C11 C 0.73194(17) -0.06415(8) 0.42938(16) 0.0492(4) Uani 1 1 d . . . . .
H11 H 0.712167 -0.098438 0.489500 0.059 Uiso 1 1 calc R U . . .
C12 C 0.63400(17) -0.00940(9) 0.36874(16) 0.0479(4) Uani 1 1 d . . . . .
H12 H 0.548630 -0.007506 0.388180 0.057 Uiso 1 1 calc R U . . .
C13 C 0.66098(15) 0.04277(8) 0.27936(15) 0.0411(3) Uani 1 1 d . . . . .
H13 H 0.595284 0.080051 0.240839 0.049 Uiso 1 1 calc R U . . .
C14 C 0.79635(13) 0.15128(7) 0.09706(13) 0.0319(3) Uani 1 1 d . . . . .
C15 C 0.88455(13) 0.20827(7) 0.05729(13) 0.0306(3) Uani 1 1 d . . . . .
C16 C 0.99556(14) 0.24290(8) 0.15904(14) 0.0384(3) Uani 1 1 d . . . . .
H16 H 1.013737 0.227948 0.251252 0.046 Uiso 1 1 calc R U . . .
C17 C 1.04986(16) 0.31653(8) 0.00140(16) 0.0466(4) Uani 1 1 d . . . . .
H17 H 1.106865 0.352911 -0.018764 0.056 Uiso 1 1 calc R U . . .
C18 C 0.94181(16) 0.28703(8) -0.10675(15) 0.0455(4) Uani 1 1 d . . . . .
H18 H 0.925897 0.303570 -0.197721 0.055 Uiso 1 1 calc R U . . .
C19 C 0.85701(14) 0.23261(8) -0.07931(14) 0.0393(3) Uani 1 1 d . . . . .
H19 H 0.782311 0.212431 -0.151266 0.047 Uiso 1 1 calc R U . . .
C20 C 0.64224(13) 0.16877(7) 0.05309(13) 0.0328(3) Uani 1 1 d . . . . .
C21 C 0.53979(14) 0.11947(8) -0.02461(15) 0.0416(3) Uani 1 1 d . . . . .
H21 H 0.566503 0.072960 -0.047523 0.050 Uiso 1 1 calc R U . . .
C22 C 0.39927(15) 0.13946(10) -0.06747(16) 0.0504(4) Uani 1 1 d . . . . .
H22 H 0.329678 0.106947 -0.119690 0.060 Uiso 1 1 calc R U . . .
C23 C 0.36337(17) 0.20830(11) -0.03184(18) 0.0583(5) Uani 1 1 d . . . . .
H23 H 0.267655 0.221210 -0.060213 0.070 Uiso 1 1 calc R U . . .
C24 C 0.59397(15) 0.23722(8) 0.08085(16) 0.0443(4) Uani 1 1 d . . . . .
H24 H 0.661547 0.271302 0.130856 0.053 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
N1 C16 1.3271(18) . ?
N1 C17 1.3328(19) . ?
N2 C24 1.3312(19) . ?
N2 C23 1.338(2) . ?
C1 C2 1.3836(18) . ?
C1 C6 1.4036(18) . ?
C1 C9 1.4617(18) . ?
C2 C3 1.378(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.3919(18) . ?
C5 H5 0.9300 . ?
C6 C7 1.4930(17) . ?
C7 C14 1.3552(17) . ?
C7 C8 1.4894(18) . ?
C8 C13 1.3909(18) . ?
C8 C9 1.4037(18) . ?
C9 C10 1.3853(19) . ?
C10 C11 1.377(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(2) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C20 1.4840(17) . ?
C14 C15 1.4857(17) . ?
C15 C19 1.3889(19) . ?
C15 C16 1.3907(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.369(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.377(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C24 1.3834(19) . ?
C20 C21 1.3881(18) . ?
C21 C22 1.370(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.369(2) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 N1 C17 116.84(12) . . ?
C24 N2 C23 116.26(14) . . ?
C2 C1 C6 121.59(12) . . ?
C2 C1 C9 129.63(12) . . ?
C6 C1 C9 108.71(11) . . ?
C3 C2 C1 118.79(13) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.34(13) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 121.24(14) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 119.27(13) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C5 C6 C1 118.75(12) . . ?
C5 C6 C7 132.38(12) . . ?
C1 C6 C7 108.52(11) . . ?
C14 C7 C8 127.73(12) . . ?
C14 C7 C6 127.08(12) . . ?
C8 C7 C6 105.19(10) . . ?
C13 C8 C9 118.91(12) . . ?
C13 C8 C7 132.28(12) . . ?
C9 C8 C7 108.49(11) . . ?
C10 C9 C8 121.25(13) . . ?
C10 C9 C1 129.78(13) . . ?
C8 C9 C1 108.90(11) . . ?
C11 C10 C9 119.04(14) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 120.39(14) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 121.08(14) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C8 119.31(14) . . ?
C12 C13 H13 120.3 . . ?
C8 C13 H13 120.3 . . ?
C7 C14 C20 123.11(11) . . ?
C7 C14 C15 122.49(11) . . ?
C20 C14 C15 114.40(11) . . ?
C19 C15 C16 116.73(12) . . ?
C19 C15 C14 122.76(11) . . ?
C16 C15 C14 120.42(11) . . ?
N1 C16 C15 124.74(13) . . ?
N1 C16 H16 117.6 . . ?
C15 C16 H16 117.6 . . ?
N1 C17 C18 123.31(14) . . ?
N1 C17 H17 118.3 . . ?
C18 C17 H17 118.3 . . ?
C17 C18 C19 119.26(13) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C15 119.09(13) . . ?
C18 C19 H19 120.5 . . ?
C15 C19 H19 120.5 . . ?
C24 C20 C21 116.46(12) . . ?
C24 C20 C14 121.29(12) . . ?
C21 C20 C14 122.14(12) . . ?
C22 C21 C20 119.89(14) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C23 C22 C21 118.64(14) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
N2 C23 C22 123.72(14) . . ?
N2 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
N2 C24 C20 125.02(14) . . ?
N2 C24 H24 117.5 . . ?
C20 C24 H24 117.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.1(2) . . . . ?
C9 C1 C2 C3 177.76(13) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C3 C4 C5 C6 1.3(2) . . . . ?
C4 C5 C6 C1 -1.0(2) . . . . ?
C4 C5 C6 C7 -173.28(14) . . . . ?
C2 C1 C6 C5 -0.2(2) . . . . ?
C9 C1 C6 C5 -177.50(12) . . . . ?
C2 C1 C6 C7 173.81(12) . . . . ?
C9 C1 C6 C7 -3.50(14) . . . . ?
C5 C6 C7 C14 -6.2(2) . . . . ?
C1 C6 C7 C14 -179.04(13) . . . . ?
C5 C6 C7 C8 174.06(14) . . . . ?
C1 C6 C7 C8 1.18(14) . . . . ?
C14 C7 C8 C13 -4.9(2) . . . . ?
C6 C7 C8 C13 174.91(14) . . . . ?
C14 C7 C8 C9 -178.10(13) . . . . ?
C6 C7 C8 C9 1.68(13) . . . . ?
C13 C8 C9 C10 -0.88(19) . . . . ?
C7 C8 C9 C10 173.41(11) . . . . ?
C13 C8 C9 C1 -178.12(11) . . . . ?
C7 C8 C9 C1 -3.83(14) . . . . ?
C2 C1 C9 C10 10.7(2) . . . . ?
C6 C1 C9 C10 -172.28(13) . . . . ?
C2 C1 C9 C8 -172.38(13) . . . . ?
C6 C1 C9 C8 4.64(14) . . . . ?
C8 C9 C10 C11 1.9(2) . . . . ?
C1 C9 C10 C11 178.54(13) . . . . ?
C9 C10 C11 C12 -1.3(2) . . . . ?
C10 C11 C12 C13 -0.4(2) . . . . ?
C11 C12 C13 C8 1.5(2) . . . . ?
C9 C8 C13 C12 -0.8(2) . . . . ?
C7 C8 C13 C12 -173.50(13) . . . . ?
C8 C7 C14 C20 -17.8(2) . . . . ?
C6 C7 C14 C20 162.47(12) . . . . ?
C8 C7 C14 C15 161.65(12) . . . . ?
C6 C7 C14 C15 -18.1(2) . . . . ?
C7 C14 C15 C19 125.91(14) . . . . ?
C20 C14 C15 C19 -54.59(17) . . . . ?
C7 C14 C15 C16 -57.70(17) . . . . ?
C20 C14 C15 C16 121.80(13) . . . . ?
C17 N1 C16 C15 0.0(2) . . . . ?
C19 C15 C16 N1 -1.5(2) . . . . ?
C14 C15 C16 N1 -178.07(13) . . . . ?
C16 N1 C17 C18 1.0(2) . . . . ?
N1 C17 C18 C19 -0.6(2) . . . . ?
C17 C18 C19 C15 -0.9(2) . . . . ?
C16 C15 C19 C18 1.83(19) . . . . ?
C14 C15 C19 C18 178.35(12) . . . . ?
C7 C14 C20 C24 129.74(15) . . . . ?
C15 C14 C20 C24 -49.76(17) . . . . ?
C7 C14 C20 C21 -54.08(19) . . . . ?
C15 C14 C20 C21 126.42(13) . . . . ?
C24 C20 C21 C22 -1.0(2) . . . . ?
C14 C20 C21 C22 -177.34(13) . . . . ?
C20 C21 C22 C23 -0.1(2) . . . . ?
C24 N2 C23 C22 -0.4(3) . . . . ?
C21 C22 C23 N2 0.9(3) . . . . ?
C23 N2 C24 C20 -0.8(2) . . . . ?
C21 C20 C24 N2 1.5(2) . . . . ?
C14 C20 C24 N2 177.91(14) . . . . ?

_refine_diff_density_max         0.165
_refine_diff_density_min         -0.153
_refine_diff_density_rms         0.033

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2265361'
loop_
_audit_author_name
_audit_author_address
'Jinfang Zhang'
;Jiangnan University
China
;
_audit_update_record             
;
2023-05-25 deposited with the CCDC.	2023-08-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H24 Cd Cl0 N2 O5'
_chemical_formula_weight         676.97

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'
Cl Cl 0.1484 0.1585 '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                   11.173(2)
_cell_length_b                   11.212(2)
_cell_length_c                   12.025(2)
_cell_angle_alpha                109.211(10)
_cell_angle_beta                 99.074(11)
_cell_angle_gamma                91.007(11)
_cell_volume                     1400.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9472
_cell_measurement_theta_min      2.8130
_cell_measurement_theta_max      26.4354

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_F_000             684
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.830
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6563
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25459
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.813
_diffrn_reflns_theta_max         26.569
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5769
_reflns_number_gt                5054
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0275P)²+0.9700P] 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         5769
_refine_ls_number_parameters     406
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0756
_refine_ls_wR_factor_gt          0.0726
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.053
_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
Cd02 Cd 0.19628(2) 0.59034(2) 0.72858(2) 0.01683(7) Uani 1 1 d . U . . .
O2 O 0.39083(19) 0.5335(2) 0.7032(2) 0.0433(6) Uani 1 1 d . . . . .
N1 N 0.1755(2) 0.4057(2) 0.7844(2) 0.0186(5) Uani 1 1 d . . . . .
O1 O 0.04911(16) 0.68682(18) 0.85686(18) 0.0235(4) Uani 1 1 d . . . . .
C8 C 0.0816(3) 0.2875(3) 0.8848(3) 0.0266(6) Uani 1 1 d . . . . .
H8 H 0.027375 0.283472 0.934998 0.032 Uiso 1 1 calc R U . . .
N00L N 0.1706(2) 0.7532(2) 0.6431(2) 0.0228(5) Uani 1 1 d . . . . .
C1 C 0.0760(3) 0.8285(3) 0.4895(3) 0.0337(8) Uani 1 1 d . . . . .
H1 H 0.021712 0.813506 0.418472 0.040 Uiso 1 1 calc R U . . .
C00P C 0.2321(2) 0.1945(2) 0.7663(2) 0.0191(6) Uani 1 1 d . . . . .
C2 C 0.1496(3) 0.1862(3) 0.8395(3) 0.0261(6) Uani 1 1 d . . . . .
H2 H 0.140101 0.112580 0.857842 0.031 Uiso 1 1 calc R U . . .
C00Q C -0.2165(2) 0.7636(3) 0.8434(2) 0.0182(6) Uani 1 1 d . . . . .
C00S C -0.0365(2) 0.6350(3) 0.7718(3) 0.0197(6) Uani 1 1 d . . . . .
C4 C 0.5159(3) 0.1915(2) 0.7923(3) 0.0211(6) Uani 1 1 d . . . . .
H4 H 0.250(4) 0.461(4) 0.519(4) 0.044(12) Uiso 1 1 d . . . . .
H3 H 0.134(3) 0.442(3) 0.459(3) 0.036(10) Uiso 1 1 d . . . . .
O3 O 0.38392(17) 0.7185(2) 0.8382(2) 0.0304(5) Uani 1 1 d . U . . .
C3 C 0.4435(2) 0.6355(3) 0.7791(3) 0.0234(6) Uani 1 1 d . . . . .
O4 O 0.1850(2) 0.4490(2) 0.5262(2) 0.0307(5) Uani 1 1 d . . . . .
C010 C -0.1678(2) 0.6473(3) 0.7862(3) 0.0197(6) Uani 1 1 d . . . . .
C5 C -0.1438(2) 0.8796(3) 0.8938(3) 0.0233(6) Uani 1 1 d . . . . .
H5 H -0.061381 0.880236 0.889551 0.028 Uiso 1 1 calc R U . . .
O5 O -0.01752(17) 0.56479(18) 0.67027(18) 0.0238(4) Uani 1 1 d . . . . .
C013 C 0.6307(3) 0.1551(3) 0.7671(3) 0.0250(6) Uani 1 1 d . . . . .
C6 C -0.2420(3) 0.5371(3) 0.7383(3) 0.0276(7) Uani 1 1 d . . . . .
H6 H -0.209120 0.460996 0.703115 0.033 Uiso 1 1 calc R U . . .
C014 C 0.6183(3) 0.0263(3) 0.6821(3) 0.0249(6) Uani 1 1 d . . . . .
C7 C 0.5805(2) 0.6482(3) 0.7922(3) 0.0220(6) Uani 1 1 d . . . . .
C018 C 0.7351(3) 0.2334(3) 0.8259(3) 0.0337(7) Uani 1 1 d . . . . .
H018 H 0.810555 0.209720 0.806591 0.040 Uiso 1 1 calc R U . . .
C019 C -0.3172(3) 0.9915(3) 0.9549(3) 0.0264(6) Uani 1 1 d . . . . .
H019 H -0.349501 1.067071 0.993069 0.032 Uiso 1 1 calc R U . . .
C01A C -0.3451(2) 0.7645(3) 0.8478(3) 0.0200(6) Uani 1 1 d . . . . .
C01D C 0.7252(3) 0.3463(3) 0.9129(3) 0.0386(8) Uani 1 1 d . . . . .
H01D H 0.794214 0.400318 0.952062 0.046 Uiso 1 1 calc R U . . .
C01E C 0.2338(3) 0.8655(3) 0.6959(3) 0.0227(6) Uani 1 1 d . . . . .
H01E H 0.287134 0.878269 0.767083 0.027 Uiso 1 1 calc R U . . .
C01F C 0.6741(3) -0.1712(3) 0.5592(3) 0.0379(8) Uani 1 1 d . . . . .
H01F H 0.733228 -0.224776 0.530668 0.045 Uiso 1 1 calc R U . . .
C01L C 0.2423(2) 0.3080(2) 0.7433(3) 0.0199(6) Uani 1 1 d . . . . .
H01L H 0.298876 0.316236 0.696736 0.024 Uiso 1 1 calc R U . . .
C01M C -0.3660(3) 0.5385(3) 0.7421(3) 0.0278(7) Uani 1 1 d . . . . .
H01M H -0.414141 0.462546 0.709545 0.033 Uiso 1 1 calc R U . . .
C01N C -0.1919(3) 0.9906(3) 0.9483(3) 0.0267(6) Uani 1 1 d . . . . .
H01N H -0.142347 1.065527 0.980988 0.032 Uiso 1 1 calc R U . . .
C01Q C 0.4947(3) -0.0161(3) 0.6503(3) 0.0225(6) Uani 1 1 d . . . . .
C01R C 0.1410(3) 0.9453(3) 0.5464(3) 0.0299(7) Uani 1 1 d . . . . .
H01R H 0.128794 1.010463 0.514844 0.036 Uiso 1 1 calc R U . . .
C01T C 0.0959(2) 0.3947(3) 0.8540(3) 0.0225(6) Uani 1 1 d . . . . .
H01T H 0.048563 0.461783 0.882619 0.027 Uiso 1 1 calc R U . . .
C01V C -0.3906(3) 0.8828(3) 0.9060(3) 0.0258(6) Uani 1 1 d . . . . .
H01V H -0.472890 0.885654 0.910626 0.031 Uiso 1 1 calc R U . . .
C020 C 0.5073(3) 0.3039(3) 0.8834(3) 0.0294(7) Uani 1 1 d . . . . .
H020 H 0.432300 0.327411 0.904235 0.035 Uiso 1 1 calc R U . . .
C023 C 0.5530(3) -0.2130(3) 0.5220(3) 0.0376(8) Uani 1 1 d . . . . .
H023 H 0.531419 -0.293605 0.466570 0.045 Uiso 1 1 calc R U . . .
C024 C 0.4234(3) 0.0867(2) 0.7179(3) 0.0202(6) Uani 1 1 d . . . . .
C028 C 0.7081(3) -0.0505(3) 0.6383(3) 0.0318(7) Uani 1 1 d . . . . .
H028 H 0.789581 -0.021157 0.661828 0.038 Uiso 1 1 calc R U . . .
C029 C 0.0935(3) 0.7354(3) 0.5405(3) 0.0291(7) Uani 1 1 d . . . . .
H029 H 0.050321 0.657042 0.502275 0.035 Uiso 1 1 calc R U . . .
C02B C 0.4624(3) -0.1365(3) 0.5662(3) 0.0310(7) Uani 1 1 d . . . . .
H02B H 0.380943 -0.165552 0.539659 0.037 Uiso 1 1 calc R U . . .
C02E C 0.2239(2) 0.9642(2) 0.6498(3) 0.0206(6) Uani 1 1 d . . . . .
C02F C 0.6121(3) 0.3806(3) 0.9429(3) 0.0344(8) Uani 1 1 d . . . . .
H02F H 0.607007 0.456131 1.003907 0.041 Uiso 1 1 calc R U . . .
C02G C 0.3017(3) 0.0841(2) 0.7120(3) 0.0202(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd02 O2 2.314(2) . ?
Cd02 O5 2.3655(19) . ?
Cd02 N00L 2.374(2) . ?
Cd02 N1 2.395(2) . ?
Cd02 O4 2.410(2) . ?
Cd02 O3 2.444(2) . ?
Cd02 O1 2.4531(19) . ?
Cd02 C3 2.734(3) . ?
Cd02 C00S 2.755(3) . ?
O2 C3 1.268(4) . ?
N1 C01L 1.339(3) . ?
N1 C01T 1.344(4) . ?
O1 C00S 1.257(3) . ?
C8 C01T 1.383(4) . ?
C8 C2 1.385(4) . ?
C8 H8 0.9300 . ?
N00L C01E 1.337(4) . ?
N00L C029 1.342(4) . ?
C1 C029 1.376(4) . ?
C1 C01R 1.390(4) . ?
C1 H1 0.9300 . ?
C00P C2 1.393(4) . ?
C00P C01L 1.395(4) . ?
C00P C02G 1.491(4) . ?
C2 H2 0.9300 . ?
C00Q C5 1.418(4) . ?
C00Q C010 1.422(4) . ?
C00Q C01A 1.446(4) . ?
C00S O5 1.270(3) . ?
C00S C010 1.507(4) . ?
C4 C020 1.388(4) . ?
C4 C013 1.402(4) . ?
C4 C024 1.491(4) . ?
O3 C3 1.245(4) . ?
C3 C7 1.513(4) . ?
O4 H4 0.76(4) . ?
O4 H3 0.89(4) . ?
C010 C6 1.375(4) . ?
C5 C01N 1.365(4) . ?
C5 H5 0.9300 . ?
C013 C018 1.388(4) . ?
C013 C014 1.458(4) . ?
C6 C01M 1.394(4) . ?
C6 H6 0.9300 . ?
C014 C028 1.387(4) . ?
C014 C01Q 1.403(4) . ?
C7 C01M 1.373(4) 1_655 ?
C7 C01A 1.433(4) 1_655 ?
C018 C01D 1.370(5) . ?
C018 H018 0.9300 . ?
C019 C01V 1.358(4) . ?
C019 C01N 1.415(4) . ?
C019 H019 0.9300 . ?
C01A C01V 1.426(4) . ?
C01D C02F 1.394(5) . ?
C01D H01D 0.9300 . ?
C01E C02E 1.390(4) . ?
C01E H01E 0.9300 . ?
C01F C023 1.377(5) . ?
C01F C028 1.379(5) . ?
C01F H01F 0.9300 . ?
C01L H01L 0.9300 . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01Q C02B 1.395(4) . ?
C01Q C024 1.497(4) . ?
C01R C02E 1.380(4) . ?
C01R H01R 0.9300 . ?
C01T H01T 0.9300 . ?
C01V H01V 0.9300 . ?
C020 C02F 1.385(4) . ?
C020 H020 0.9300 . ?
C023 C02B 1.394(5) . ?
C023 H023 0.9300 . ?
C024 C02G 1.350(4) . ?
C028 H028 0.9300 . ?
C029 H029 0.9300 . ?
C02B H02B 0.9300 . ?
C02E C02G 1.489(4) 1_565 ?
C02F H02F 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cd02 O5 152.65(8) . . ?
O2 Cd02 N00L 103.06(9) . . ?
O5 Cd02 N00L 81.16(7) . . ?
O2 Cd02 N1 86.08(8) . . ?
O5 Cd02 N1 85.93(7) . . ?
N00L Cd02 N1 166.05(8) . . ?
O2 Cd02 O4 72.28(9) . . ?
O5 Cd02 O4 81.24(8) . . ?
N00L Cd02 O4 85.64(8) . . ?
N1 Cd02 O4 87.20(8) . . ?
O2 Cd02 O3 54.60(8) . . ?
O5 Cd02 O3 151.66(7) . . ?
N00L Cd02 O3 83.05(8) . . ?
N1 Cd02 O3 110.89(8) . . ?
O4 Cd02 O3 120.83(8) . . ?
O2 Cd02 O1 151.11(8) . . ?
O5 Cd02 O1 54.53(7) . . ?
N00L Cd02 O1 88.40(8) . . ?
N1 Cd02 O1 88.39(7) . . ?
O4 Cd02 O1 135.75(8) . . ?
O3 Cd02 O1 101.78(7) . . ?
O2 Cd02 C3 27.52(9) . . ?
O5 Cd02 C3 173.51(7) . . ?
N00L Cd02 C3 92.61(8) . . ?
N1 Cd02 C3 100.10(8) . . ?
O4 Cd02 C3 96.59(9) . . ?
O3 Cd02 C3 27.09(8) . . ?
O1 Cd02 C3 127.50(8) . . ?
O2 Cd02 C00S 172.82(8) . . ?
O5 Cd02 C00S 27.38(8) . . ?
N00L Cd02 C00S 84.12(8) . . ?
N1 Cd02 C00S 86.85(8) . . ?
O4 Cd02 C00S 108.61(9) . . ?
O3 Cd02 C00S 127.46(8) . . ?
O1 Cd02 C00S 27.14(8) . . ?
C3 Cd02 C00S 154.21(9) . . ?
C3 O2 Cd02 95.01(18) . . ?
C01L N1 C01T 118.0(2) . . ?
C01L N1 Cd02 119.83(18) . . ?
C01T N1 Cd02 122.18(18) . . ?
C00S O1 Cd02 89.92(16) . . ?
C01T C8 C2 118.7(3) . . ?
C01T C8 H8 120.7 . . ?
C2 C8 H8 120.7 . . ?
C01E N00L C029 118.1(2) . . ?
C01E N00L Cd02 120.63(19) . . ?
C029 N00L Cd02 121.30(18) . . ?
C029 C1 C01R 118.7(3) . . ?
C029 C1 H1 120.6 . . ?
C01R C1 H1 120.6 . . ?
C2 C00P C01L 116.9(3) . . ?
C2 C00P C02G 120.7(2) . . ?
C01L C00P C02G 122.4(2) . . ?
C8 C2 C00P 120.0(3) . . ?
C8 C2 H2 120.0 . . ?
C00P C2 H2 120.0 . . ?
C5 C00Q C010 122.2(2) . . ?
C5 C00Q C01A 118.7(3) . . ?
C010 C00Q C01A 119.1(2) . . ?
O1 C00S O5 121.9(2) . . ?
O1 C00S C010 122.0(3) . . ?
O5 C00S C010 116.0(2) . . ?
O1 C00S Cd02 62.93(14) . . ?
O5 C00S Cd02 58.97(13) . . ?
C010 C00S Cd02 174.5(2) . . ?
C020 C4 C013 119.3(3) . . ?
C020 C4 C024 131.9(3) . . ?
C013 C4 C024 108.4(2) . . ?
C3 O3 Cd02 89.53(17) . . ?
O3 C3 O2 120.8(3) . . ?
O3 C3 C7 123.3(3) . . ?
O2 C3 C7 115.9(3) . . ?
O3 C3 Cd02 63.38(15) . . ?
O2 C3 Cd02 57.47(15) . . ?
C7 C3 Cd02 172.9(2) . . ?
Cd02 O4 H4 98(3) . . ?
Cd02 O4 H3 132(2) . . ?
H4 O4 H3 110(4) . . ?
C6 C010 C00Q 120.1(2) . . ?
C6 C010 C00S 115.8(3) . . ?
C00Q C010 C00S 124.1(2) . . ?
C01N C5 C00Q 121.5(3) . . ?
C01N C5 H5 119.2 . . ?
C00Q C5 H5 119.2 . . ?
C00S O5 Cd02 93.65(16) . . ?
C018 C013 C4 121.2(3) . . ?
C018 C013 C014 129.5(3) . . ?
C4 C013 C014 109.2(3) . . ?
C010 C6 C01M 120.6(3) . . ?
C010 C6 H6 119.7 . . ?
C01M C6 H6 119.7 . . ?
C028 C014 C01Q 122.0(3) . . ?
C028 C014 C013 129.1(3) . . ?
C01Q C014 C013 108.9(3) . . ?
C01M C7 C01A 119.2(2) 1_655 1_655 ?
C01M C7 C3 115.6(3) 1_655 . ?
C01A C7 C3 125.1(3) 1_655 . ?
C01D C018 C013 119.0(3) . . ?
C01D C018 H018 120.5 . . ?
C013 C018 H018 120.5 . . ?
C01V C019 C01N 120.4(3) . . ?
C01V C019 H019 119.8 . . ?
C01N C019 H019 119.8 . . ?
C01V C01A C7 123.8(2) . 1_455 ?
C01V C01A C00Q 117.5(3) . . ?
C7 C01A C00Q 118.7(3) 1_455 . ?
C018 C01D C02F 120.3(3) . . ?
C018 C01D H01D 119.8 . . ?
C02F C01D H01D 119.8 . . ?
N00L C01E C02E 123.4(3) . . ?
N00L C01E H01E 118.3 . . ?
C02E C01E H01E 118.3 . . ?
C023 C01F C028 120.4(3) . . ?
C023 C01F H01F 119.8 . . ?
C028 C01F H01F 119.8 . . ?
N1 C01L C00P 123.8(3) . . ?
N1 C01L H01L 118.1 . . ?
C00P C01L H01L 118.1 . . ?
C7 C01M C6 122.2(3) 1_455 . ?
C7 C01M H01M 118.9 1_455 . ?
C6 C01M H01M 118.9 . . ?
C5 C01N C019 120.0(3) . . ?
C5 C01N H01N 120.0 . . ?
C019 C01N H01N 120.0 . . ?
C02B C01Q C014 118.1(3) . . ?
C02B C01Q C024 133.5(3) . . ?
C014 C01Q C024 108.4(2) . . ?
C02E C01R C1 119.6(3) . . ?
C02E C01R H01R 120.2 . . ?
C1 C01R H01R 120.2 . . ?
N1 C01T C8 122.6(3) . . ?
N1 C01T H01T 118.7 . . ?
C8 C01T H01T 118.7 . . ?
C019 C01V C01A 121.8(3) . . ?
C019 C01V H01V 119.1 . . ?
C01A C01V H01V 119.1 . . ?
C02F C020 C4 119.0(3) . . ?
C02F C020 H020 120.5 . . ?
C4 C020 H020 120.5 . . ?
C01F C023 C02B 121.1(3) . . ?
C01F C023 H023 119.4 . . ?
C02B C023 H023 119.4 . . ?
C02G C024 C4 127.8(3) . . ?
C02G C024 C01Q 127.1(3) . . ?
C4 C024 C01Q 105.1(2) . . ?
C01F C028 C014 118.7(3) . . ?
C01F C028 H028 120.7 . . ?
C014 C028 H028 120.7 . . ?
N00L C029 C1 122.5(3) . . ?
N00L C029 H029 118.7 . . ?
C1 C029 H029 118.7 . . ?
C023 C02B C01Q 119.5(3) . . ?
C023 C02B H02B 120.3 . . ?
C01Q C02B H02B 120.3 . . ?
C01R C02E C01E 117.5(3) . . ?
C01R C02E C02G 122.8(2) . 1_565 ?
C01E C02E C02G 119.7(3) . 1_565 ?
C020 C02F C01D 121.1(3) . . ?
C020 C02F H02F 119.5 . . ?
C01D C02F H02F 119.5 . . ?
C024 C02G C02E 120.9(3) . 1_545 ?
C024 C02G C00P 125.6(2) . . ?
C02E C02G C00P 113.5(2) 1_545 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C01T C8 C2 C00P 1.3(5) . . . . ?
C01L C00P C2 C8 0.5(4) . . . . ?
C02G C00P C2 C8 -177.0(3) . . . . ?
Cd02 O1 C00S O5 0.1(3) . . . . ?
Cd02 O1 C00S C010 177.1(2) . . . . ?
Cd02 O3 C3 O2 -2.9(3) . . . . ?
Cd02 O3 C3 C7 177.3(2) . . . . ?
Cd02 O2 C3 O3 3.0(3) . . . . ?
Cd02 O2 C3 C7 -177.1(2) . . . . ?
C5 C00Q C010 C6 -179.8(3) . . . . ?
C01A C00Q C010 C6 -1.5(4) . . . . ?
C5 C00Q C010 C00S -0.6(4) . . . . ?
C01A C00Q C010 C00S 177.6(3) . . . . ?
O1 C00S C010 C6 -134.6(3) . . . . ?
O5 C00S C010 C6 42.6(4) . . . . ?
O1 C00S C010 C00Q 46.2(4) . . . . ?
O5 C00S C010 C00Q -136.6(3) . . . . ?
C010 C00Q C5 C01N 179.9(3) . . . . ?
C01A C00Q C5 C01N 1.6(4) . . . . ?
O1 C00S O5 Cd02 -0.1(3) . . . . ?
C010 C00S O5 Cd02 -177.3(2) . . . . ?
C020 C4 C013 C018 -4.4(4) . . . . ?
C024 C4 C013 C018 -178.4(3) . . . . ?
C020 C4 C013 C014 171.2(3) . . . . ?
C024 C4 C013 C014 -2.8(3) . . . . ?
C00Q C010 C6 C01M 1.9(5) . . . . ?
C00S C010 C6 C01M -177.3(3) . . . . ?
C018 C013 C014 C028 -0.3(5) . . . . ?
C4 C013 C014 C028 -175.4(3) . . . . ?
C018 C013 C014 C01Q 177.6(3) . . . . ?
C4 C013 C014 C01Q 2.5(3) . . . . ?
O3 C3 C7 C01M 165.5(3) . . . 1_655 ?
O2 C3 C7 C01M -14.3(4) . . . 1_655 ?
O3 C3 C7 C01A -16.9(5) . . . 1_655 ?
O2 C3 C7 C01A 163.3(3) . . . 1_655 ?
C4 C013 C018 C01D 2.2(5) . . . . ?
C014 C013 C018 C01D -172.4(3) . . . . ?
C5 C00Q C01A C01V -1.7(4) . . . . ?
C010 C00Q C01A C01V 180.0(3) . . . . ?
C5 C00Q C01A C7 177.2(3) . . . 1_455 ?
C010 C00Q C01A C7 -1.2(4) . . . 1_455 ?
C013 C018 C01D C02F 1.1(5) . . . . ?
C029 N00L C01E C02E -0.1(4) . . . . ?
Cd02 N00L C01E C02E 179.3(2) . . . . ?
C01T N1 C01L C00P 1.5(4) . . . . ?
Cd02 N1 C01L C00P -176.8(2) . . . . ?
C2 C00P C01L N1 -2.0(4) . . . . ?
C02G C00P C01L N1 175.5(3) . . . . ?
C010 C6 C01M C7 0.5(5) . . . 1_455 ?
C00Q C5 C01N C019 -0.3(5) . . . . ?
C01V C019 C01N C5 -0.9(5) . . . . ?
C028 C014 C01Q C02B -4.1(4) . . . . ?
C013 C014 C01Q C02B 177.9(3) . . . . ?
C028 C014 C01Q C024 176.9(3) . . . . ?
C013 C014 C01Q C024 -1.1(3) . . . . ?
C029 C1 C01R C02E 2.0(5) . . . . ?
C01L N1 C01T C8 0.4(4) . . . . ?
Cd02 N1 C01T C8 178.7(2) . . . . ?
C2 C8 C01T N1 -1.8(5) . . . . ?
C01N C019 C01V C01A 0.7(5) . . . . ?
C7 C01A C01V C019 -178.2(3) 1_455 . . . ?
C00Q C01A C01V C019 0.6(4) . . . . ?
C013 C4 C020 C02F 3.3(4) . . . . ?
C024 C4 C020 C02F 175.7(3) . . . . ?
C028 C01F C023 C02B -2.2(5) . . . . ?
C020 C4 C024 C02G 9.2(5) . . . . ?
C013 C4 C024 C02G -177.9(3) . . . . ?
C020 C4 C024 C01Q -170.9(3) . . . . ?
C013 C4 C024 C01Q 2.1(3) . . . . ?
C02B C01Q C024 C02G 0.7(5) . . . . ?
C014 C01Q C024 C02G 179.4(3) . . . . ?
C02B C01Q C024 C4 -179.3(3) . . . . ?
C014 C01Q C024 C4 -0.6(3) . . . . ?
C023 C01F C028 C014 1.8(5) . . . . ?
C01Q C014 C028 C01F 1.4(5) . . . . ?
C013 C014 C028 C01F 178.9(3) . . . . ?
C01E N00L C029 C1 -1.2(5) . . . . ?
Cd02 N00L C029 C1 179.4(2) . . . . ?
C01R C1 C029 N00L 0.3(5) . . . . ?
C01F C023 C02B C01Q -0.7(5) . . . . ?
C014 C01Q C02B C023 3.7(4) . . . . ?
C024 C01Q C02B C023 -177.7(3) . . . . ?
C1 C01R C02E C01E -3.2(5) . . . . ?
C1 C01R C02E C02G 176.6(3) . . . 1_565 ?
N00L C01E C02E C01R 2.3(4) . . . . ?
N00L C01E C02E C02G -177.4(3) . . . 1_565 ?
C4 C020 C02F C01D -0.2(5) . . . . ?
C018 C01D C02F C020 -2.1(5) . . . . ?
C4 C024 C02G C02E -169.0(3) . . . 1_545 ?
C01Q C024 C02G C02E 11.1(4) . . . 1_545 ?
C4 C024 C02G C00P 9.6(5) . . . . ?
C01Q C024 C02G C00P -170.4(3) . . . . ?
C2 C00P C02G C024 -128.5(3) . . . . ?
C01L C00P C02G C024 54.1(4) . . . . ?
C2 C00P C02G C02E 50.2(4) . . . 1_545 ?
C01L C00P C02G C02E -127.2(3) . . . 1_545 ?

_refine_diff_density_max         0.751
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.083

