# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ljy
_database_code_depnum_ccdc_archive 'CCDC 2009548'
loop_
_audit_author_name
_audit_author_address
'Jingyang Li'
;University
China
;
_audit_update_record             
;
2020-06-13 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H16 Cu N4 O5'
_chemical_formula_weight         479.94

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'
Cu Cu 0.3201 1.2651 '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           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_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+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   12.3238(12)
_cell_length_b                   21.6586(19)
_cell_length_c                   9.7902(11)
_cell_angle_alpha                90
_cell_angle_beta                 111.208(3)
_cell_angle_gamma                90
_cell_volume                     2436.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    16205
_cell_measurement_theta_min      2.821
_cell_measurement_theta_max      25.259

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.933
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16205
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.821
_diffrn_reflns_theta_max         25.259
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             4345
_reflns_number_gt                3722
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1411P)²+3.3158P] 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         4345
_refine_ls_number_parameters     293
_refine_ls_number_restraints     320
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.2099
_refine_ls_wR_factor_gt          0.2026
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.098
_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
C1 C 0.2485(4) 0.4958(2) 0.5889(6) 0.0583(9) Uani 1 1 d . U . . .
H1 H 0.2177 0.4618 0.6203 0.070 Uiso 1 1 calc R U . . .
C2 C 0.4466(3) 0.00758(16) 0.6920(4) 0.0363(8) Uani 1 1 d . U . . .
C3 C -0.1403(4) 0.81044(17) 0.1153(5) 0.0413(8) Uani 1 1 d . U . . .
C4 C 0.3701(3) -0.04405(16) 0.6138(4) 0.0368(8) Uani 1 1 d . U . . .
C5 C 0.5000 0.2906(2) 0.7500 0.0380(10) Uani 1 2 d S TU P . .
C6 C 0.4436(3) 0.44814(17) 0.6965(5) 0.0386(8) Uani 1 1 d . U . . .
C7 C 0.1399(4) 0.64389(18) 0.3825(5) 0.0462(9) Uani 1 1 d . U . . .
C8 C 0.5000 0.1647(2) 0.7500 0.0389(10) Uani 1 2 d S TU P . .
C9 C 0.3952(3) 0.25976(18) 0.7051(5) 0.0443(9) Uani 1 1 d . U . . .
H9 H 0.3255 0.2816 0.6766 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3668(3) 0.49883(17) 0.6187(5) 0.0424(8) Uani 1 1 d . U . . .
C11 C 0.3219(4) -0.04454(19) 0.4619(5) 0.0476(9) Uani 1 1 d . U . . .
C12 C 0.2195(4) 0.59298(18) 0.4615(5) 0.0471(9) Uani 1 1 d . U . . .
C13 C -0.2211(4) 0.86113(18) 0.0347(5) 0.0421(8) Uani 1 1 d . U . . .
C14 C 0.3951(3) 0.19629(17) 0.7031(5) 0.0460(9) Uani 1 1 d . U . . .
H14 H 0.3251 0.1747 0.6706 0.055 Uiso 1 1 calc R U . . .
C15 C 0.3361(4) 0.59520(18) 0.4864(5) 0.0442(8) Uani 1 1 d . U . . .
H15 H 0.3660 0.6277 0.4488 0.053 Uiso 1 1 calc R U . . .
C16 C 0.4104(4) 0.54919(18) 0.5673(5) 0.0431(8) Uani 1 1 d . U . . .
H16 H 0.4899 0.5522 0.5871 0.052 Uiso 1 1 calc R U . . .
C17 C 0.1757(4) 0.5425(2) 0.5132(6) 0.0604(9) Uani 1 1 d . U . . .
H17 H 0.0965 0.5403 0.4965 0.072 Uiso 1 1 calc R U . . .
C18 C -0.2495(4) 0.9079(2) 0.1115(5) 0.0514(10) Uani 1 1 d . U . . .
H18 H -0.2198 0.9073 0.2134 0.062 Uiso 1 1 calc R U . . .
C19 C -0.2681(4) 0.8616(2) -0.1171(5) 0.0556(10) Uani 1 1 d . U . . .
H19 H -0.2482 0.8307 -0.1696 0.067 Uiso 1 1 calc R U . . .
C20 C -0.3448(4) 0.9078(2) -0.1912(5) 0.0561(10) Uani 1 1 d . U . . .
H20 H -0.3793 0.9065 -0.2928 0.067 Uiso 1 1 calc R U . . .
C21 C 0.1324(13) 0.6722(6) -0.0651(15) 0.169(4) Uani 1 1 d . U . . .
H21 H 0.1084 0.6382 -0.0252 0.203 Uiso 1 1 calc R U . . .
C22 C 0.2305(16) 0.7108(8) -0.2025(18) 0.193(4) Uani 1 1 d . U . . .
H22A H 0.1963 0.7144 -0.3072 0.290 Uiso 1 1 calc R U . . .
H22B H 0.3127 0.7038 -0.1740 0.290 Uiso 1 1 calc R U . . .
H22C H 0.2175 0.7482 -0.1581 0.290 Uiso 1 1 calc R U . . .
C23 C 0.1975(16) 0.6021(7) -0.2050(18) 0.214(4) Uani 1 1 d . U . . .
H23A H 0.1232 0.5838 -0.2583 0.321 Uiso 1 1 calc R U . . .
H23B H 0.2384 0.5770 -0.1214 0.321 Uiso 1 1 calc R U . . .
H23C H 0.2421 0.6049 -0.2674 0.321 Uiso 1 1 calc R U . . .
Cu1 Cu 0.04624(4) 0.72779(2) 0.14930(5) 0.0344(2) Uani 1 1 d . . . . .
N1 N 0.5000 0.35658(18) 0.7500 0.0341(10) Uani 1 2 d S T P . .
N2 N 0.4095(3) 0.38972(13) 0.6634(4) 0.0374(8) Uani 1 1 d . . . . .
N3 N 0.4138(3) 0.06600(14) 0.6557(4) 0.0386(8) Uani 1 1 d . . . . .
N4 N 0.5000 0.09870(19) 0.7500 0.0388(11) Uani 1 2 d S T P . .
N5 N 0.1808(12) 0.6624(6) -0.1573(14) 0.185(4) Uani 1 1 d . U . . .
O1 O 0.1644(2) 0.67250(13) 0.2848(4) 0.0466(7) Uani 1 1 d . . . . .
O2 O -0.0538(2) 0.65440(13) 0.0797(4) 0.0488(8) Uani 1 1 d . . . . .
O3 O 0.1328(3) 0.80010(12) 0.2546(3) 0.0444(7) Uani 1 1 d . . . . .
O4 O 0.1143(4) 0.72649(17) -0.0233(4) 0.0667(10) Uani 1 1 d . U . . .
O5 O -0.0875(3) 0.78204(13) 0.0468(3) 0.0474(8) 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
C1 C17 1.378(6) . ?
C1 C10 1.381(6) . ?
C1 H1 0.9300 . ?
C2 N3 1.336(5) . ?
C2 C2 1.393(8) 2_656 ?
C2 C4 1.484(5) . ?
C3 O5 1.253(5) . ?
C3 O3 1.263(5) 2 ?
C3 C13 1.500(5) . ?
C4 C11 1.387(6) . ?
C4 C20 1.390(6) 2_545 ?
C5 C9 1.377(5) . ?
C5 C9 1.377(5) 2_656 ?
C5 N1 1.429(6) . ?
C6 N2 1.336(5) . ?
C6 C6 1.405(8) 2_656 ?
C6 C10 1.470(5) . ?
C7 O1 1.265(6) . ?
C7 O2 1.265(6) 2 ?
C7 C12 1.493(5) . ?
C8 C14 1.387(5) . ?
C8 C14 1.387(5) 2_656 ?
C8 N4 1.429(6) . ?
C9 C14 1.375(6) . ?
C9 H9 0.9300 . ?
C10 C16 1.388(6) . ?
C11 C18 1.383(6) 2_545 ?
C12 C15 1.369(6) . ?
C12 C17 1.393(6) . ?
C13 C18 1.380(6) . ?
C13 C19 1.386(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C11 1.383(6) 2_565 ?
C18 H18 0.9300 . ?
C19 C20 1.387(6) . ?
C19 H19 0.9300 . ?
C20 C4 1.390(6) 2_565 ?
C20 H20 0.9300 . ?
C21 N5 1.267(15) . ?
C21 O4 1.290(12) . ?
C21 H21 0.9300 . ?
C22 N5 1.366(17) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N5 1.427(16) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
Cu1 O3 1.964(3) . ?
Cu1 O2 1.975(3) . ?
Cu1 O5 1.977(3) . ?
Cu1 O1 1.979(3) . ?
Cu1 O4 2.141(4) . ?
Cu1 Cu1 2.6100(10) 2 ?
N1 N2 1.339(4) . ?
N1 N2 1.339(4) 2_656 ?
N3 N4 1.331(4) . ?
N4 N3 1.331(4) 2_656 ?
O2 C7 1.265(6) 2 ?
O3 C3 1.263(5) 2 ?

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
C17 C1 C10 120.7(4) . . ?
C17 C1 H1 119.6 . . ?
C10 C1 H1 119.6 . . ?
N3 C2 C2 108.8(2) . 2_656 ?
N3 C2 C4 120.1(3) . . ?
C2 C2 C4 131.1(2) 2_656 . ?
O5 C3 O3 126.2(4) . 2 ?
O5 C3 C13 116.9(4) . . ?
O3 C3 C13 116.9(4) 2 . ?
C11 C4 C20 119.0(4) . 2_545 ?
C11 C4 C2 120.3(4) . . ?
C20 C4 C2 120.7(4) 2_545 . ?
C9 C5 C9 122.0(5) . 2_656 ?
C9 C5 N1 119.0(2) . . ?
C9 C5 N1 119.0(2) 2_656 . ?
N2 C6 C6 108.7(2) . 2_656 ?
N2 C6 C10 119.7(3) . . ?
C6 C6 C10 131.6(2) 2_656 . ?
O1 C7 O2 126.1(4) . 2 ?
O1 C7 C12 117.5(4) . . ?
O2 C7 C12 116.4(4) 2 . ?
C14 C8 C14 120.8(5) . 2_656 ?
C14 C8 N4 119.6(2) . . ?
C14 C8 N4 119.6(2) 2_656 . ?
C14 C9 C5 119.1(4) . . ?
C14 C9 H9 120.5 . . ?
C5 C9 H9 120.5 . . ?
C1 C10 C16 118.6(4) . . ?
C1 C10 C6 120.4(4) . . ?
C16 C10 C6 120.9(4) . . ?
C18 C11 C4 120.6(4) 2_545 . ?
C15 C12 C17 118.9(4) . . ?
C15 C12 C7 121.1(4) . . ?
C17 C12 C7 120.0(4) . . ?
C18 C13 C19 119.3(4) . . ?
C18 C13 C3 120.0(4) . . ?
C19 C13 C3 120.7(4) . . ?
C9 C14 C8 119.6(4) . . ?
C9 C14 H14 120.2 . . ?
C8 C14 H14 120.2 . . ?
C12 C15 C16 120.5(4) . . ?
C12 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C10 C16 C15 120.6(4) . . ?
C10 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C1 C17 C12 120.6(4) . . ?
C1 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C13 C18 C11 120.4(4) . 2_565 ?
C13 C18 H18 119.8 . . ?
C11 C18 H18 119.8 2_565 . ?
C13 C19 C20 120.5(4) . . ?
C13 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C4 120.1(4) . 2_565 ?
C19 C20 H20 120.0 . . ?
C4 C20 H20 120.0 2_565 . ?
N5 C21 O4 124.0(14) . . ?
N5 C21 H21 118.0 . . ?
O4 C21 H21 118.0 . . ?
N5 C22 H22A 109.5 . . ?
N5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 Cu1 O2 167.23(14) . . ?
O3 Cu1 O5 89.29(12) . . ?
O2 Cu1 O5 90.10(12) . . ?
O3 Cu1 O1 90.13(12) . . ?
O2 Cu1 O1 87.72(12) . . ?
O5 Cu1 O1 167.49(14) . . ?
O3 Cu1 O4 97.55(14) . . ?
O2 Cu1 O4 95.21(14) . . ?
O5 Cu1 O4 95.71(15) . . ?
O1 Cu1 O4 96.75(15) . . ?
O3 Cu1 Cu1 84.62(10) . 2 ?
O2 Cu1 Cu1 82.65(10) . 2 ?
O5 Cu1 Cu1 82.65(10) . 2 ?
O1 Cu1 Cu1 84.86(10) . 2 ?
O4 Cu1 Cu1 177.28(11) . 2 ?
N2 N1 N2 115.2(4) . 2_656 ?
N2 N1 C5 122.41(19) . . ?
N2 N1 C5 122.41(19) 2_656 . ?
C6 N2 N1 103.7(3) . . ?
N4 N3 C2 103.4(3) . . ?
N3 N4 N3 115.7(4) . 2_656 ?
N3 N4 C8 122.1(2) . . ?
N3 N4 C8 122.1(2) 2_656 . ?
C21 N5 C22 119.0(14) . . ?
C21 N5 C23 123.2(16) . . ?
C22 N5 C23 117.5(15) . . ?
C7 O1 Cu1 118.9(3) . . ?
C7 O2 Cu1 121.9(3) 2 . ?
C3 O3 Cu1 119.9(3) 2 . ?
C21 O4 Cu1 115.1(7) . . ?
C3 O5 Cu1 121.3(3) . . ?

_refine_diff_density_max         1.316
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.110


# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.019 361.2 12.4
2 0.500 0.242 0.250 97.7 2.3
3 0.500 0.758 -0.250 97.6 2.6
_platon_squeeze_details          
;
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_l_sqd
_database_code_depnum_ccdc_archive 'CCDC 2024239'
loop_
_audit_author_name
_audit_author_address
'Jingyang Li'
;University
China
;
_audit_update_record             
;
2020-08-20 deposited with the CCDC.	2020-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H28 Cd N7 O9'
_chemical_formula_weight         875.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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           ?
_space_group_name_H-M_alt        'I 2/c'
_space_group_name_Hall           '-I 2yc'

_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+1/2'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   34.010(2)
_cell_length_b                   9.0351(5)
_cell_length_c                   38.6788(18)
_cell_angle_alpha                90
_cell_angle_beta                 115.365(4)
_cell_angle_gamma                90
_cell_volume                     10739.6(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    202(2)
_cell_measurement_reflns_used    39663
_cell_measurement_theta_min      2.328
_cell_measurement_theta_max      25.434

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_F_000             3544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.454
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      202(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39663
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.328
_diffrn_reflns_theta_max         25.434
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9864
_reflns_number_gt                8290
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0608P)²+68.2692P] 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         9864
_refine_ls_number_parameters     525
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1730
_refine_ls_wR_factor_gt          0.1688
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.136
_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 0.38734(2) 1.06064(4) 0.05636(2) 0.04532(14) Uani 1 1 d . U . . .
O1 O 0.37148(13) 0.8434(5) 0.08226(13) 0.0678(11) Uani 1 1 d . . . . .
O2 O 0.33507(12) 1.0447(4) 0.08085(11) 0.0559(9) Uani 1 1 d . . . . .
O3 O 0.33260(15) 0.9649(6) -0.00649(12) 0.0744(13) Uani 1 1 d . . . . .
O4 O 0.40246(13) 0.9310(5) 0.01263(11) 0.0665(11) Uani 1 1 d . . . . .
O5 O 0.35688(18) 1.2807(5) 0.02876(14) 0.0808(14) Uani 1 1 d . . . . .
O6 O 0.46436(16) 1.0257(7) 0.09319(16) 0.0994(18) Uani 1 1 d . . . . .
O9 O 0.43780(16) 1.2182(7) 0.1075(2) 0.123(2) Uani 1 1 d . U . . .
N1 N 0.29972(12) 0.5048(4) -0.16829(11) 0.0392(9) Uani 1 1 d . . . . .
N2 N 0.30717(12) 0.4488(5) -0.19667(11) 0.0418(9) Uani 1 1 d . . . . .
N3 N 0.34434(12) 0.4923(5) -0.19777(11) 0.0415(9) Uani 1 1 d . . . . .
N4 N 0.26216(12) 0.4904(4) 0.17801(11) 0.0383(9) Uani 1 1 d . . . . .
N5 N 0.23210(12) 0.4460(4) 0.18939(11) 0.0377(8) Uani 1 1 d . . . . .
N6 N 0.19232(12) 0.5040(4) 0.16976(11) 0.0379(9) Uani 1 1 d . . . . .
N7 N 0.2983(2) 1.4422(7) 0.01194(17) 0.0812(17) Uani 1 1 d . . . . .
C1 C 0.24109(15) 0.5852(5) 0.14981(13) 0.0379(10) Uani 1 1 d . . . . .
C2 C 0.33416(15) 0.5906(5) -0.14899(14) 0.0398(11) Uani 1 1 d . . . . .
C3 C 0.19734(14) 0.5941(5) 0.14444(13) 0.0357(10) Uani 1 1 d . . . . .
C4 C 0.26503(15) 0.6661(5) 0.13184(13) 0.0400(11) Uani 1 1 d . . . . .
C5 C 0.24107(14) 0.3458(5) 0.22024(12) 0.0336(9) Uani 1 1 d . . . . .
C6 C 0.15905(14) 0.6695(5) 0.11589(13) 0.0375(10) Uani 1 1 d . . . . .
C7 C 0.34013(16) 0.6668(5) -0.11365(14) 0.0409(11) Uani 1 1 d . . . . .
C8 C 0.25722(16) 0.8163(6) 0.12297(14) 0.0444(11) Uani 1 1 d . . . . .
H8 H 0.2346 0.8653 0.1266 0.053 Uiso 1 1 calc R U . . .
C9 C 0.23749(15) 0.3272(6) -0.22529(14) 0.0443(11) Uani 1 1 d . . . . .
H9 H 0.2287 0.3810 -0.2087 0.053 Uiso 1 1 calc R U . . .
C10 C 0.21080(15) 0.3262(6) 0.23466(14) 0.0432(11) Uani 1 1 d . . . . .
H10 H 0.1840 0.3787 0.2240 0.052 Uiso 1 1 calc R U . . .
C11 C 0.34269(16) 0.9085(6) 0.08813(15) 0.0480(12) Uani 1 1 d . . . . .
C12 C 0.31541(15) 0.8250(6) 0.10348(14) 0.0448(12) Uani 1 1 d . . . . .
C13 C 0.29780(18) 0.5969(6) 0.12614(18) 0.0554(14) Uani 1 1 d . . . . .
H13 H 0.3036 0.4950 0.1321 0.066 Uiso 1 1 calc R U . . .
C14 C 0.27811(14) 0.3478(5) -0.22375(13) 0.0373(10) Uani 1 1 d . . . . .
C15 C 0.28029(14) 0.2704(6) 0.23535(14) 0.0423(11) Uani 1 1 d . . . . .
H15 H 0.3009 0.2851 0.2251 0.051 Uiso 1 1 calc R U . . .
C16 C 0.36171(15) 0.5842(5) -0.16806(13) 0.0392(10) Uani 1 1 d . . . . .
C17 C 0.40939(16) 0.8031(6) -0.14596(15) 0.0458(12) Uani 1 1 d . . . . .
H17 H 0.3851 0.8580 -0.1470 0.055 Uiso 1 1 calc R U . . .
C18 C 0.29073(15) 0.2734(6) -0.24861(14) 0.0457(12) Uani 1 1 d . . . . .
H18 H 0.3186 0.2909 -0.2478 0.055 Uiso 1 1 calc R U . . .
C19 C 0.40353(15) 0.6598(5) -0.15803(14) 0.0417(11) Uani 1 1 d . . . . .
C20 C 0.28215(16) 0.8939(5) 0.10898(14) 0.0441(11) Uani 1 1 d . . . . .
H20 H 0.2765 0.9959 0.1030 0.053 Uiso 1 1 calc R U . . .
C21 C 0.31325(17) 0.8085(6) -0.07610(14) 0.0475(12) Uani 1 1 d . . . . .
H21 H 0.2894 0.8536 -0.0735 0.057 Uiso 1 1 calc R U . . .
C22 C 0.38178(17) 0.6717(6) -0.08306(14) 0.0471(12) Uani 1 1 d . . . . .
H22A H 0.4053 0.6220 -0.0851 0.057 Uiso 1 1 calc R U . . .
C23 C 0.38872(18) 0.7481(6) -0.05015(14) 0.0477(12) Uani 1 1 d . . . . .
H23 H 0.4171 0.7516 -0.0298 0.057 Uiso 1 1 calc R U . . .
C24 C 0.30584(17) 0.7325(6) -0.10939(14) 0.0455(12) Uani 1 1 d . . . . .
H24 H 0.2772 0.7255 -0.1293 0.055 Uiso 1 1 calc R U . . .
C25 C 0.3632(2) 0.9098(5) -0.01128(15) 0.0492(13) Uani 1 1 d . . . . .
C26 C 0.15441(17) 0.6952(6) 0.07886(14) 0.0468(12) Uani 1 1 d . . . . .
H26 H 0.1769 0.6666 0.0719 0.056 Uiso 1 1 calc R U . . .
C27 C 0.12614(17) 0.7151(6) 0.12539(16) 0.0523(13) Uani 1 1 d . . . . .
H27 H 0.1289 0.7006 0.1507 0.063 Uiso 1 1 calc R U . . .
C28 C 0.44997(16) 0.8718(6) -0.13208(15) 0.0491(12) Uani 1 1 d . . . . .
H28 H 0.4533 0.9718 -0.1237 0.059 Uiso 1 1 calc R U . . .
C29 C 0.35464(17) 0.8204(6) -0.04639(14) 0.0469(12) Uani 1 1 d . . . . .
C30 C 0.43797(17) 0.5847(6) -0.15970(18) 0.0581(15) Uani 1 1 d . . . . .
H30 H 0.4338 0.4877 -0.1702 0.070 Uiso 1 1 calc R U . . .
C31 C 0.32266(18) 0.6768(7) 0.11147(17) 0.0579(14) Uani 1 1 d . . . . .
H31 H 0.3448 0.6277 0.1070 0.070 Uiso 1 1 calc R U . . .
C32 C 0.11707(18) 0.7622(6) 0.05199(15) 0.0522(13) Uani 1 1 d . . . . .
H32 H 0.1143 0.7796 0.0268 0.063 Uiso 1 1 calc R U . . .
C33 C 0.47899(18) 0.6510(7) -0.14602(18) 0.0619(15) Uani 1 1 d . . . . .
H33 H 0.5027 0.5991 -0.1472 0.074 Uiso 1 1 calc R U . . .
C34 C 0.08957(19) 0.7811(8) 0.09850(19) 0.0687(17) Uani 1 1 d . . . . .
H34 H 0.0673 0.8124 0.1054 0.082 Uiso 1 1 calc R U . . .
C35 C 0.46943(19) 1.1435(8) 0.1098(2) 0.0676(17) Uani 1 1 d . . . . .
C36 C 0.08454(18) 0.8029(6) 0.06147(17) 0.0588(15) Uani 1 1 d . . . . .
C38 C 0.3217(2) 1.3248(8) 0.0294(2) 0.0733(18) Uani 1 1 d . . . . .
H38 H 0.3109 1.2668 0.0440 0.088 Uiso 1 1 calc R U . . .
C40 C 0.3121(4) 1.5320(12) -0.0116(3) 0.151(5) Uani 1 1 d . . . . .
H40A H 0.3437 1.5236 -0.0024 0.226 Uiso 1 1 calc R U . . .
H40B H 0.3044 1.6356 -0.0101 0.226 Uiso 1 1 calc R U . . .
H40C H 0.2977 1.4980 -0.0381 0.226 Uiso 1 1 calc R U . . .
C41 C 0.48513(17) 0.7928(6) -0.13073(17) 0.0555(14) Uani 1 1 d . . . . .
C42 C 0.2587(3) 1.4763(15) 0.0155(3) 0.148(5) Uani 1 1 d . . . . .
H42A H 0.2510 1.3931 0.0277 0.222 Uiso 1 1 calc R U . . .
H42B H 0.2351 1.4937 -0.0100 0.222 Uiso 1 1 calc R U . . .
H42C H 0.2631 1.5653 0.0312 0.222 Uiso 1 1 calc R U . . .
C37 C 0.0438(3) 0.8711(9) 0.0329(2) 0.087(2) Uani 1 1 d D . . . .
O8 O 0.0408(3) 0.8927(11) 0.0009(2) 0.180(4) Uani 1 1 d D U . . .
H8A H 0.0166 0.9317 -0.0127 0.270 Uiso 1 1 calc R U . . .
O7 O 0.0173(3) 0.9129(17) 0.0412(3) 0.262(6) Uani 1 1 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 O5 2.285(5) . ?
Cd1 O4 2.290(4) . ?
Cd1 O2 2.350(4) . ?
Cd1 O1 2.369(4) . ?
Cd1 O6 2.407(5) . ?
Cd1 O9 2.444(6) . ?
Cd1 O3 2.499(4) . ?
Cd1 C11 2.703(5) . ?
Cd1 C25 2.745(5) . ?
O1 C11 1.244(7) . ?
O2 C11 1.264(6) . ?
O3 C25 1.238(7) . ?
O4 C25 1.271(7) . ?
O5 C38 1.271(8) . ?
O6 C35 1.216(8) . ?
O9 C35 1.240(8) . ?
N1 N2 1.328(5) . ?
N1 C2 1.334(6) . ?
N2 N3 1.342(5) . ?
N2 C14 1.421(6) . ?
N3 C16 1.334(6) . ?
N4 C1 1.329(6) . ?
N4 N5 1.336(5) . ?
N5 N6 1.342(5) . ?
N5 C5 1.423(5) . ?
N6 C3 1.339(6) . ?
N7 C38 1.324(8) . ?
N7 C40 1.440(11) . ?
N7 C42 1.443(11) . ?
C1 C3 1.414(6) . ?
C1 C4 1.472(6) . ?
C2 C16 1.420(7) . ?
C2 C7 1.465(7) . ?
C3 C6 1.466(6) . ?
C4 C13 1.376(7) . ?
C4 C8 1.397(7) . ?
C5 C10 1.376(6) . ?
C5 C15 1.385(6) . ?
C6 C27 1.382(7) . ?
C6 C26 1.391(7) . ?
C7 C24 1.380(7) . ?
C7 C22 1.404(7) . ?
C8 C20 1.377(7) . ?
C8 H8 0.9500 . ?
C9 C14 1.370(6) . ?
C9 C18 1.391(7) 7_554 ?
C9 H9 0.9500 . ?
C10 C15 1.377(6) 7 ?
C10 H10 0.9500 . ?
C11 C12 1.501(7) . ?
C12 C31 1.373(8) . ?
C12 C20 1.385(7) . ?
C13 C31 1.403(7) . ?
C13 H13 0.9500 . ?
C14 C18 1.384(7) . ?
C15 C10 1.377(6) 7 ?
C15 H15 0.9500 . ?
C16 C19 1.472(6) . ?
C17 C19 1.362(7) . ?
C17 C28 1.394(7) . ?
C17 H17 0.9500 . ?
C18 C9 1.391(7) 7_554 ?
C18 H18 0.9500 . ?
C19 C30 1.379(7) . ?
C20 H20 0.9500 . ?
C21 C24 1.384(7) . ?
C21 C29 1.388(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(7) . ?
C22 H22A 0.9500 . ?
C23 C29 1.391(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C29 1.497(7) . ?
C26 C32 1.389(7) . ?
C26 H26 0.9500 . ?
C27 C34 1.370(8) . ?
C27 H27 0.9500 . ?
C28 C41 1.374(8) . ?
C28 H28 0.9500 . ?
C30 C33 1.397(7) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C36 1.357(8) . ?
C32 H32 0.9500 . ?
C33 C41 1.389(8) . ?
C33 H33 0.9500 . ?
C34 C36 1.382(9) . ?
C34 H34 0.9500 . ?
C35 C41 1.517(7) 5_675 ?
C36 C37 1.487(8) . ?
C38 H38 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C35 1.518(7) 5_675 ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C37 O7 1.141(11) . ?
C37 O8 1.215(9) . ?
O8 H8A 0.8400 . ?

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
O5 Cd1 O4 107.49(17) . . ?
O5 Cd1 O2 88.37(15) . . ?
O4 Cd1 O2 135.62(14) . . ?
O5 Cd1 O1 141.17(16) . . ?
O4 Cd1 O1 93.01(16) . . ?
O2 Cd1 O1 55.25(14) . . ?
O5 Cd1 O6 123.5(2) . . ?
O4 Cd1 O6 80.70(16) . . ?
O2 Cd1 O6 124.95(17) . . ?
O1 Cd1 O6 91.62(18) . . ?
O5 Cd1 O9 83.8(2) . . ?
O4 Cd1 O9 126.41(18) . . ?
O2 Cd1 O9 95.72(19) . . ?
O1 Cd1 O9 110.4(2) . . ?
O6 Cd1 O9 52.31(18) . . ?
O5 Cd1 O3 81.20(18) . . ?
O4 Cd1 O3 54.13(14) . . ?
O2 Cd1 O3 89.65(15) . . ?
O1 Cd1 O3 85.12(16) . . ?
O6 Cd1 O3 134.33(17) . . ?
O9 Cd1 O3 163.9(2) . . ?
O5 Cd1 C11 115.11(17) . . ?
O4 Cd1 C11 115.07(17) . . ?
O2 Cd1 C11 27.87(15) . . ?
O1 Cd1 C11 27.40(15) . . ?
O6 Cd1 C11 110.20(19) . . ?
O9 Cd1 C11 105.3(2) . . ?
O3 Cd1 C11 86.37(16) . . ?
O5 Cd1 C25 95.53(17) . . ?
O4 Cd1 C25 27.38(16) . . ?
O2 Cd1 C25 112.65(16) . . ?
O1 Cd1 C25 87.85(15) . . ?
O6 Cd1 C25 107.71(18) . . ?
O9 Cd1 C25 151.6(2) . . ?
O3 Cd1 C25 26.79(15) . . ?
C11 Cd1 C25 100.61(16) . . ?
C11 O1 Cd1 91.4(3) . . ?
C11 O2 Cd1 91.8(3) . . ?
C25 O3 Cd1 87.8(3) . . ?
C25 O4 Cd1 96.7(3) . . ?
C38 O5 Cd1 120.4(4) . . ?
C35 O6 Cd1 94.0(4) . . ?
C35 O9 Cd1 91.6(5) . . ?
N2 N1 C2 104.5(4) . . ?
N1 N2 N3 115.5(4) . . ?
N1 N2 C14 122.3(4) . . ?
N3 N2 C14 122.1(4) . . ?
C16 N3 N2 103.3(4) . . ?
C1 N4 N5 104.1(4) . . ?
N4 N5 N6 115.1(3) . . ?
N4 N5 C5 123.2(3) . . ?
N6 N5 C5 121.7(4) . . ?
C3 N6 N5 103.8(4) . . ?
C38 N7 C40 119.0(8) . . ?
C38 N7 C42 120.3(8) . . ?
C40 N7 C42 120.6(8) . . ?
N4 C1 C3 108.7(4) . . ?
N4 C1 C4 119.6(4) . . ?
C3 C1 C4 131.5(4) . . ?
N1 C2 C16 107.6(4) . . ?
N1 C2 C7 122.2(4) . . ?
C16 C2 C7 130.2(4) . . ?
N6 C3 C1 108.3(4) . . ?
N6 C3 C6 118.9(4) . . ?
C1 C3 C6 132.6(4) . . ?
C13 C4 C8 118.9(4) . . ?
C13 C4 C1 120.0(4) . . ?
C8 C4 C1 120.9(4) . . ?
C10 C5 C15 121.2(4) . . ?
C10 C5 N5 119.5(4) . . ?
C15 C5 N5 119.3(4) . . ?
C27 C6 C26 118.5(4) . . ?
C27 C6 C3 119.8(4) . . ?
C26 C6 C3 121.7(4) . . ?
C24 C7 C22 119.0(5) . . ?
C24 C7 C2 121.8(4) . . ?
C22 C7 C2 119.2(5) . . ?
C20 C8 C4 120.4(5) . . ?
C20 C8 H8 119.8 . . ?
C4 C8 H8 119.8 . . ?
C14 C9 C18 119.3(5) . 7_554 ?
C14 C9 H9 120.3 . . ?
C18 C9 H9 120.3 7_554 . ?
C5 C10 C15 119.3(4) . 7 ?
C5 C10 H10 120.3 . . ?
C15 C10 H10 120.3 7 . ?
O1 C11 O2 121.5(5) . . ?
O1 C11 C12 120.2(5) . . ?
O2 C11 C12 118.4(5) . . ?
O1 C11 Cd1 61.2(3) . . ?
O2 C11 Cd1 60.4(3) . . ?
C12 C11 Cd1 176.4(4) . . ?
C31 C12 C20 118.9(5) . . ?
C31 C12 C11 119.8(5) . . ?
C20 C12 C11 121.2(5) . . ?
C4 C13 C31 120.1(5) . . ?
C4 C13 H13 120.0 . . ?
C31 C13 H13 120.0 . . ?
C9 C14 C18 120.7(4) . . ?
C9 C14 N2 119.3(4) . . ?
C18 C14 N2 119.9(4) . . ?
C10 C15 C5 119.5(4) 7 . ?
C10 C15 H15 120.3 7 . ?
C5 C15 H15 120.3 . . ?
N3 C16 C2 109.0(4) . . ?
N3 C16 C19 122.5(4) . . ?
C2 C16 C19 128.5(4) . . ?
C19 C17 C28 122.0(5) . . ?
C19 C17 H17 119.0 . . ?
C28 C17 H17 119.0 . . ?
C14 C18 C9 119.9(4) . 7_554 ?
C14 C18 H18 120.0 . . ?
C9 C18 H18 120.0 7_554 . ?
C17 C19 C30 118.8(5) . . ?
C17 C19 C16 120.9(5) . . ?
C30 C19 C16 120.2(4) . . ?
C8 C20 C12 120.9(4) . . ?
C8 C20 H20 119.6 . . ?
C12 C20 H20 119.6 . . ?
C24 C21 C29 121.6(5) . . ?
C24 C21 H21 119.2 . . ?
C29 C21 H21 119.2 . . ?
C23 C22 C7 120.4(5) . . ?
C23 C22 H22A 119.8 . . ?
C7 C22 H22A 119.8 . . ?
C22 C23 C29 120.8(5) . . ?
C22 C23 H23 119.6 . . ?
C29 C23 H23 119.6 . . ?
C7 C24 C21 119.9(5) . . ?
C7 C24 H24 120.1 . . ?
C21 C24 H24 120.1 . . ?
O3 C25 O4 121.2(5) . . ?
O3 C25 C29 120.2(5) . . ?
O4 C25 C29 118.5(5) . . ?
O3 C25 Cd1 65.5(3) . . ?
O4 C25 Cd1 55.9(3) . . ?
C29 C25 Cd1 174.1(4) . . ?
C32 C26 C6 120.5(5) . . ?
C32 C26 H26 119.8 . . ?
C6 C26 H26 119.8 . . ?
C34 C27 C6 120.2(5) . . ?
C34 C27 H27 119.9 . . ?
C6 C27 H27 119.9 . . ?
C41 C28 C17 119.0(5) . . ?
C41 C28 H28 120.5 . . ?
C17 C28 H28 120.5 . . ?
C21 C29 C23 118.2(5) . . ?
C21 C29 C25 121.8(5) . . ?
C23 C29 C25 120.0(5) . . ?
C19 C30 C33 120.1(5) . . ?
C19 C30 H30 120.0 . . ?
C33 C30 H30 120.0 . . ?
C12 C31 C13 120.7(5) . . ?
C12 C31 H31 119.6 . . ?
C13 C31 H31 119.6 . . ?
C36 C32 C26 120.4(5) . . ?
C36 C32 H32 119.8 . . ?
C26 C32 H32 119.8 . . ?
C41 C33 C30 120.0(5) . . ?
C41 C33 H33 120.0 . . ?
C30 C33 H33 120.0 . . ?
C27 C34 C36 121.2(6) . . ?
C27 C34 H34 119.4 . . ?
C36 C34 H34 119.4 . . ?
O6 C35 O9 121.0(6) . . ?
O6 C35 C41 119.7(6) . 5_675 ?
O9 C35 C41 119.1(6) . 5_675 ?
C32 C36 C34 119.2(5) . . ?
C32 C36 C37 121.3(6) . . ?
C34 C36 C37 119.5(6) . . ?
O5 C38 N7 127.4(6) . . ?
O5 C38 H38 116.3 . . ?
N7 C38 H38 116.3 . . ?
N7 C40 H40A 109.5 . . ?
N7 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N7 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C28 C41 C33 119.5(5) . . ?
C28 C41 C35 119.6(5) . 5_675 ?
C33 C41 C35 120.7(6) . 5_675 ?
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 . . ?
O7 C37 O8 120.1(8) . . ?
O7 C37 C36 121.7(8) . . ?
O8 C37 C36 117.9(8) . . ?
C37 O8 H8A 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 N1 N2 N3 -0.4(5) . . . . ?
C2 N1 N2 C14 178.7(4) . . . . ?
N1 N2 N3 C16 -0.7(5) . . . . ?
C14 N2 N3 C16 -179.7(4) . . . . ?
C1 N4 N5 N6 1.3(5) . . . . ?
C1 N4 N5 C5 -178.1(4) . . . . ?
N4 N5 N6 C3 -1.2(5) . . . . ?
C5 N5 N6 C3 178.2(4) . . . . ?
N5 N4 C1 C3 -0.8(5) . . . . ?
N5 N4 C1 C4 175.6(4) . . . . ?
N2 N1 C2 C16 1.2(5) . . . . ?
N2 N1 C2 C7 -176.1(4) . . . . ?
N5 N6 C3 C1 0.6(5) . . . . ?
N5 N6 C3 C6 175.7(4) . . . . ?
N4 C1 C3 N6 0.2(5) . . . . ?
C4 C1 C3 N6 -175.7(5) . . . . ?
N4 C1 C3 C6 -174.0(5) . . . . ?
C4 C1 C3 C6 10.2(9) . . . . ?
N4 C1 C4 C13 37.4(7) . . . . ?
C3 C1 C4 C13 -147.2(6) . . . . ?
N4 C1 C4 C8 -137.8(5) . . . . ?
C3 C1 C4 C8 37.7(8) . . . . ?
N4 N5 C5 C10 168.3(4) . . . . ?
N6 N5 C5 C10 -11.0(7) . . . . ?
N4 N5 C5 C15 -11.4(7) . . . . ?
N6 N5 C5 C15 169.3(4) . . . . ?
N6 C3 C6 C27 34.6(7) . . . . ?
C1 C3 C6 C27 -151.7(5) . . . . ?
N6 C3 C6 C26 -144.4(5) . . . . ?
C1 C3 C6 C26 29.2(8) . . . . ?
N1 C2 C7 C24 -40.3(7) . . . . ?
C16 C2 C7 C24 143.0(5) . . . . ?
N1 C2 C7 C22 138.9(5) . . . . ?
C16 C2 C7 C22 -37.7(8) . . . . ?
C13 C4 C8 C20 -0.4(8) . . . . ?
C1 C4 C8 C20 174.8(5) . . . . ?
C15 C5 C10 C15 -0.1(8) . . . 7 ?
N5 C5 C10 C15 -179.7(4) . . . 7 ?
Cd1 O1 C11 O2 -2.6(6) . . . . ?
Cd1 O1 C11 C12 176.2(4) . . . . ?
Cd1 O2 C11 O1 2.6(6) . . . . ?
Cd1 O2 C11 C12 -176.2(4) . . . . ?
O1 C11 C12 C31 0.8(8) . . . . ?
O2 C11 C12 C31 179.6(5) . . . . ?
O1 C11 C12 C20 -177.7(5) . . . . ?
O2 C11 C12 C20 1.1(8) . . . . ?
C8 C4 C13 C31 -0.3(9) . . . . ?
C1 C4 C13 C31 -175.6(5) . . . . ?
C18 C9 C14 C18 2.1(9) 7_554 . . . ?
C18 C9 C14 N2 -179.0(5) 7_554 . . . ?
N1 N2 C14 C9 12.2(7) . . . . ?
N3 N2 C14 C9 -168.8(5) . . . . ?
N1 N2 C14 C18 -168.9(5) . . . . ?
N3 N2 C14 C18 10.1(7) . . . . ?
C10 C5 C15 C10 0.1(8) . . . 7 ?
N5 C5 C15 C10 179.7(4) . . . 7 ?
N2 N3 C16 C2 1.4(5) . . . . ?
N2 N3 C16 C19 180.0(4) . . . . ?
N1 C2 C16 N3 -1.7(6) . . . . ?
C7 C2 C16 N3 175.3(5) . . . . ?
N1 C2 C16 C19 179.8(5) . . . . ?
C7 C2 C16 C19 -3.2(9) . . . . ?
C9 C14 C18 C9 -2.1(9) . . . 7_554 ?
N2 C14 C18 C9 179.0(5) . . . 7_554 ?
C28 C17 C19 C30 -5.8(8) . . . . ?
C28 C17 C19 C16 172.4(5) . . . . ?
N3 C16 C19 C17 140.4(5) . . . . ?
C2 C16 C19 C17 -41.3(8) . . . . ?
N3 C16 C19 C30 -41.4(7) . . . . ?
C2 C16 C19 C30 136.9(6) . . . . ?
C4 C8 C20 C12 -0.1(8) . . . . ?
C31 C12 C20 C8 1.3(8) . . . . ?
C11 C12 C20 C8 179.8(5) . . . . ?
C24 C7 C22 C23 -3.7(7) . . . . ?
C2 C7 C22 C23 177.1(5) . . . . ?
C7 C22 C23 C29 0.7(8) . . . . ?
C22 C7 C24 C21 3.4(7) . . . . ?
C2 C7 C24 C21 -177.4(5) . . . . ?
C29 C21 C24 C7 -0.3(8) . . . . ?
Cd1 O3 C25 O4 -4.1(5) . . . . ?
Cd1 O3 C25 C29 178.1(4) . . . . ?
Cd1 O4 C25 O3 4.5(6) . . . . ?
Cd1 O4 C25 C29 -177.6(4) . . . . ?
C27 C6 C26 C32 -1.4(7) . . . . ?
C3 C6 C26 C32 177.7(5) . . . . ?
C26 C6 C27 C34 1.3(8) . . . . ?
C3 C6 C27 C34 -177.7(5) . . . . ?
C19 C17 C28 C41 0.4(8) . . . . ?
C24 C21 C29 C23 -2.6(8) . . . . ?
C24 C21 C29 C25 176.4(5) . . . . ?
C22 C23 C29 C21 2.4(8) . . . . ?
C22 C23 C29 C25 -176.7(5) . . . . ?
O3 C25 C29 C21 6.5(8) . . . . ?
O4 C25 C29 C21 -171.5(5) . . . . ?
O3 C25 C29 C23 -174.5(5) . . . . ?
O4 C25 C29 C23 7.6(7) . . . . ?
C17 C19 C30 C33 5.5(9) . . . . ?
C16 C19 C30 C33 -172.7(5) . . . . ?
C20 C12 C31 C13 -2.0(9) . . . . ?
C11 C12 C31 C13 179.4(5) . . . . ?
C4 C13 C31 C12 1.5(9) . . . . ?
C6 C26 C32 C36 -0.3(8) . . . . ?
C19 C30 C33 C41 0.0(10) . . . . ?
C6 C27 C34 C36 0.4(10) . . . . ?
Cd1 O6 C35 O9 10.5(8) . . . . ?
Cd1 O6 C35 C41 -163.9(5) . . . 5_675 ?
Cd1 O9 C35 O6 -10.4(8) . . . . ?
Cd1 O9 C35 C41 164.2(5) . . . 5_675 ?
C26 C32 C36 C34 2.0(9) . . . . ?
C26 C32 C36 C37 -178.4(6) . . . . ?
C27 C34 C36 C32 -2.0(10) . . . . ?
C27 C34 C36 C37 178.3(6) . . . . ?
Cd1 O5 C38 N7 -173.7(6) . . . . ?
C40 N7 C38 O5 1.8(13) . . . . ?
C42 N7 C38 O5 179.8(9) . . . . ?
C17 C28 C41 C33 5.3(9) . . . . ?
C17 C28 C41 C35 -169.9(5) . . . 5_675 ?
C30 C33 C41 C28 -5.5(9) . . . . ?
C30 C33 C41 C35 169.6(6) . . . 5_675 ?
C32 C36 C37 O7 -175.7(12) . . . . ?
C34 C36 C37 O7 4.0(15) . . . . ?
C32 C36 C37 O8 -1.7(12) . . . . ?
C34 C36 C37 O8 178.0(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8A O7 0.84 1.85 2.623(10) 152.0 5_575
C38 H38 O2 0.95 2.39 3.130(7) 134.0 .
C38 H38 O2 0.95 2.39 3.130(7) 134.0 .
O8 H8A O7 0.84 1.85 2.623(10) 152.0 5_575

_refine_diff_density_max         1.050
_refine_diff_density_min         -1.262
_refine_diff_density_rms         0.083

# SQUEEZE RESULTS (Version = 220719)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 103 20 ' '
2 0.000 0.782 0.250 961 221 ' '
3 0.000 0.498 0.501 102 20 ' '
4 0.000 0.213 0.750 960 221 ' '
5 0.500 0.255 0.250 963 221 ' '
6 0.500 0.726 0.750 962 221 ' '
7 0.500 0.000 0.500 101 20 ' '
8 0.500 1.000 1.000 101 20 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?


