# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_S_a
_database_code_depnum_ccdc_archive 'CCDC 1953095'
loop_
_audit_author_name
_audit_author_address
'Jinfang Zhang'
;Jiangnan University
China
;
_audit_update_record             
;
2019-09-12 deposited with the CCDC.	2019-12-08 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      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                   9.5129(4)
_cell_length_b                   10.0559(4)
_cell_length_c                   10.3529(4)
_cell_angle_alpha                74.229(2)
_cell_angle_beta                 74.895(2)
_cell_angle_gamma                73.459(2)
_cell_volume                     895.44(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3120
_cell_measurement_theta_min      2.8531
_cell_measurement_theta_max      26.0342

_exptl_crystal_description       bulk
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             348
_exptl_transmission_factor_min   0.6315
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.728
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6595
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            5789
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.853
_diffrn_reflns_theta_max         26.376
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3614
_reflns_number_gt                2435
_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 APEX2(Bruker AXS Inc., 2015)'
_computing_cell_refinement       'Bruker APEX2(Bruker AXS Inc., 2015)'
_computing_data_reduction        'Bruker APEX2(Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0508P)²+0.4929P] 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         3614
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0741
_refine_ls_wR_factor_ref         0.1856
_refine_ls_wR_factor_gt          0.1682
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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 0.1669(3) 0.9525(2) 0.1098(2) 0.0603(6) Uani 1 1 d . . . . .
N2 N 0.4046(3) 0.2219(3) 0.1216(3) 0.0740(7) Uani 1 1 d . . . . .
C1 C 0.2678(3) 0.3662(3) 0.7188(3) 0.0597(7) Uani 1 1 d . . . . .
C2 C 0.2140(3) 0.5151(4) 0.7266(3) 0.0642(8) Uani 1 1 d . . . . .
C3 C 0.1576(4) 0.5776(5) 0.8388(4) 0.0891(11) Uani 1 1 d . . . . .
H3 H 0.146361 0.521525 0.926876 0.107 Uiso 1 1 calc R U . . .
C4 C 0.1186(4) 0.7221(6) 0.8194(5) 0.1033(14) Uani 1 1 d . . . . .
H4 H 0.079963 0.764080 0.894821 0.124 Uiso 1 1 calc R U . . .
C5 C 0.1357(4) 0.8064(5) 0.6899(5) 0.1017(13) Uani 1 1 d . . . . .
H5 H 0.111139 0.904676 0.678767 0.122 Uiso 1 1 calc R U . . .
C6 C 0.1886(5) 0.7469(4) 0.5767(4) 0.0974(12) Uani 1 1 d . . . . .
H6 H 0.197554 0.804132 0.489059 0.117 Uiso 1 1 calc R U . . .
C7 C 0.2879(5) 0.5057(3) 0.4946(3) 0.0865(11) Uani 1 1 d . . . . .
C8 C 0.3170(4) 0.3581(3) 0.5822(3) 0.0677(8) Uani 1 1 d . . . . .
C9 C 0.2285(4) 0.6007(4) 0.5948(3) 0.0710(8) Uani 1 1 d . . . . .
C10 C 0.3830(5) 0.2271(3) 0.5494(3) 0.0921(12) Uani 1 1 d . . . . .
H10 H 0.419812 0.220207 0.458431 0.110 Uiso 1 1 calc R U . . .
C11 C 0.3940(4) 0.1067(4) 0.6522(4) 0.0881(11) Uani 1 1 d . . . . .
H11 H 0.439239 0.018569 0.629993 0.106 Uiso 1 1 calc R U . . .
C12 C 0.3399(4) 0.1147(4) 0.7851(4) 0.0834(10) Uani 1 1 d . . . . .
H12 H 0.345583 0.031797 0.852759 0.100 Uiso 1 1 calc R U . . .
C13 C 0.2774(3) 0.2421(4) 0.8211(3) 0.0779(10) Uani 1 1 d . . . . .
H13 H 0.241348 0.246789 0.912701 0.093 Uiso 1 1 calc R U . . .
C14 C 0.2560(3) 0.5360(3) 0.3688(3) 0.0550(7) Uani 1 1 d . . . . .
C15 C 0.2242(3) 0.6835(2) 0.2829(2) 0.0458(6) Uani 1 1 d . . . . .
C16 C 0.0891(3) 0.7417(3) 0.2412(3) 0.0596(7) Uani 1 1 d . . . . .
H16 H 0.014154 0.691512 0.270402 0.072 Uiso 1 1 calc R U . . .
C17 C 0.0656(3) 0.8734(3) 0.1567(3) 0.0646(8) Uani 1 1 d . . . . .
H17 H -0.026539 0.910036 0.130374 0.078 Uiso 1 1 calc R U . . .
C18 C 0.2957(3) 0.8959(3) 0.1502(3) 0.0564(7) Uani 1 1 d . . . . .
H18 H 0.368551 0.948524 0.119469 0.068 Uiso 1 1 calc R U . . .
C19 C 0.3296(3) 0.7642(3) 0.2346(3) 0.0530(6) Uani 1 1 d . . . . .
H19 H 0.422954 0.730019 0.258786 0.064 Uiso 1 1 calc R U . . .
C20 C 0.3071(3) 0.4274(2) 0.2820(2) 0.0477(6) Uani 1 1 d . . . . .
C21 C 0.2167(3) 0.3441(3) 0.2788(3) 0.0666(8) Uani 1 1 d . . . . .
H21 H 0.120098 0.354426 0.330963 0.080 Uiso 1 1 calc R U . . .
C22 C 0.2699(4) 0.2453(3) 0.1979(4) 0.0769(9) Uani 1 1 d . . . . .
H22 H 0.205660 0.191082 0.197174 0.092 Uiso 1 1 calc R U . . .
C23 C 0.4471(3) 0.4066(3) 0.1995(3) 0.0639(8) Uani 1 1 d . . . . .
H23 H 0.512302 0.461889 0.195204 0.077 Uiso 1 1 calc R U . . .
C24 C 0.4903(4) 0.3040(3) 0.1235(3) 0.0717(8) Uani 1 1 d . . . . .
H24 H 0.586157 0.291361 0.069925 0.086 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 C18 1.319(3) . ?
N1 C17 1.333(4) . ?
N2 C22 1.313(4) . ?
N2 C24 1.322(4) . ?
C1 C8 1.387(4) . ?
C1 C13 1.397(4) . ?
C1 C2 1.455(4) . ?
C2 C3 1.383(4) . ?
C2 C9 1.397(4) . ?
C3 C4 1.365(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(5) . ?
C5 H5 0.9300 . ?
C6 C9 1.382(5) . ?
C6 H6 0.9300 . ?
C7 C14 1.348(4) . ?
C7 C9 1.495(4) . ?
C7 C8 1.506(4) . ?
C8 C10 1.380(4) . ?
C10 C11 1.376(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.354(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.358(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C20 1.497(3) . ?
C14 C15 1.500(3) . ?
C15 C19 1.377(3) . ?
C15 C16 1.380(3) . ?
C16 C17 1.369(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.377(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.372(4) . ?
C20 C23 1.376(4) . ?
C21 C22 1.374(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.372(4) . ?
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
C18 N1 C17 115.6(2) . . ?
C22 N2 C24 115.3(3) . . ?
C8 C1 C13 120.0(3) . . ?
C8 C1 C2 108.6(2) . . ?
C13 C1 C2 131.4(3) . . ?
C3 C2 C9 119.6(3) . . ?
C3 C2 C1 130.6(3) . . ?
C9 C2 C1 109.9(2) . . ?
C4 C3 C2 119.6(4) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C9 119.0(4) . . ?
C5 C6 H6 120.5 . . ?
C9 C6 H6 120.5 . . ?
C14 C7 C9 125.2(3) . . ?
C14 C7 C8 123.8(3) . . ?
C9 C7 C8 104.4(2) . . ?
C10 C8 C1 119.2(3) . . ?
C10 C8 C7 131.9(3) . . ?
C1 C8 C7 108.9(3) . . ?
C6 C9 C2 120.3(3) . . ?
C6 C9 C7 131.7(3) . . ?
C2 C9 C7 108.0(3) . . ?
C11 C10 C8 119.7(3) . . ?
C11 C10 H10 120.2 . . ?
C8 C10 H10 120.2 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 120.9(3) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C1 119.2(3) . . ?
C12 C13 H13 120.4 . . ?
C1 C13 H13 120.4 . . ?
C7 C14 C20 121.2(2) . . ?
C7 C14 C15 123.7(2) . . ?
C20 C14 C15 111.1(2) . . ?
C19 C15 C16 116.5(2) . . ?
C19 C15 C14 122.4(2) . . ?
C16 C15 C14 121.0(2) . . ?
C17 C16 C15 119.9(2) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N1 C17 C16 124.0(3) . . ?
N1 C17 H17 118.0 . . ?
C16 C17 H17 118.0 . . ?
N1 C18 C19 124.5(2) . . ?
N1 C18 H18 117.8 . . ?
C19 C18 H18 117.8 . . ?
C15 C19 C18 119.5(2) . . ?
C15 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C23 116.1(2) . . ?
C21 C20 C14 122.0(3) . . ?
C23 C20 C14 121.8(2) . . ?
C20 C21 C22 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
N2 C22 C21 124.8(3) . . ?
N2 C22 H22 117.6 . . ?
C21 C22 H22 117.6 . . ?
C24 C23 C20 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C20 C23 H23 120.1 . . ?
N2 C24 C23 124.3(3) . . ?
N2 C24 H24 117.8 . . ?
C23 C24 H24 117.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 C1 C2 C3 -178.3(3) . . . . ?
C13 C1 C2 C3 0.7(5) . . . . ?
C8 C1 C2 C9 0.4(3) . . . . ?
C13 C1 C2 C9 179.5(3) . . . . ?
C9 C2 C3 C4 -0.8(5) . . . . ?
C1 C2 C3 C4 177.8(3) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C4 C5 C6 1.8(6) . . . . ?
C4 C5 C6 C9 -1.7(6) . . . . ?
C13 C1 C8 C10 -3.6(5) . . . . ?
C2 C1 C8 C10 175.5(3) . . . . ?
C13 C1 C8 C7 177.6(3) . . . . ?
C2 C1 C8 C7 -3.2(3) . . . . ?
C14 C7 C8 C10 33.2(7) . . . . ?
C9 C7 C8 C10 -173.9(4) . . . . ?
C14 C7 C8 C1 -148.3(3) . . . . ?
C9 C7 C8 C1 4.6(4) . . . . ?
C5 C6 C9 C2 0.4(6) . . . . ?
C5 C6 C9 C7 179.7(4) . . . . ?
C3 C2 C9 C6 0.9(5) . . . . ?
C1 C2 C9 C6 -178.0(3) . . . . ?
C3 C2 C9 C7 -178.6(3) . . . . ?
C1 C2 C9 C7 2.5(3) . . . . ?
C14 C7 C9 C6 -31.3(7) . . . . ?
C8 C7 C9 C6 176.4(4) . . . . ?
C14 C7 C9 C2 148.1(4) . . . . ?
C8 C7 C9 C2 -4.2(4) . . . . ?
C1 C8 C10 C11 2.3(6) . . . . ?
C7 C8 C10 C11 -179.4(4) . . . . ?
C8 C10 C11 C12 0.5(6) . . . . ?
C10 C11 C12 C13 -2.0(6) . . . . ?
C11 C12 C13 C1 0.6(5) . . . . ?
C8 C1 C13 C12 2.2(4) . . . . ?
C2 C1 C13 C12 -176.8(3) . . . . ?
C9 C7 C14 C20 -173.0(3) . . . . ?
C8 C7 C14 C20 -25.8(5) . . . . ?
C9 C7 C14 C15 31.6(6) . . . . ?
C8 C7 C14 C15 178.8(3) . . . . ?
C7 C14 C15 C19 64.1(4) . . . . ?
C20 C14 C15 C19 -93.5(3) . . . . ?
C7 C14 C15 C16 -120.1(4) . . . . ?
C20 C14 C15 C16 82.4(3) . . . . ?
C19 C15 C16 C17 -0.3(4) . . . . ?
C14 C15 C16 C17 -176.4(3) . . . . ?
C18 N1 C17 C16 0.0(4) . . . . ?
C15 C16 C17 N1 0.1(5) . . . . ?
C17 N1 C18 C19 0.2(4) . . . . ?
C16 C15 C19 C18 0.5(4) . . . . ?
C14 C15 C19 C18 176.5(2) . . . . ?
N1 C18 C19 C15 -0.5(4) . . . . ?
C7 C14 C20 C21 95.4(4) . . . . ?
C15 C14 C20 C21 -106.4(3) . . . . ?
C7 C14 C20 C23 -85.4(4) . . . . ?
C15 C14 C20 C23 72.8(3) . . . . ?
C23 C20 C21 C22 1.2(4) . . . . ?
C14 C20 C21 C22 -179.5(3) . . . . ?
C24 N2 C22 C21 -1.5(5) . . . . ?
C20 C21 C22 N2 0.6(5) . . . . ?
C21 C20 C23 C24 -2.0(4) . . . . ?
C14 C20 C23 C24 178.8(3) . . . . ?
C22 N2 C24 C23 0.7(5) . . . . ?
C20 C23 C24 N2 1.1(5) . . . . ?

_refine_diff_density_max         0.275
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.038

####################################################################### 
# 
# 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_s_a
_database_code_depnum_ccdc_archive 'CCDC 1953096'
loop_
_audit_author_name
_audit_author_address
'Jinfang Zhang'
;Jiangnan University
China
;
_audit_update_record             
;
2019-09-12 deposited with the CCDC.	2019-12-08 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 H26 Cd N2 O6'
_chemical_formula_weight         694.99

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                   12.2068(7)
_cell_length_b                   16.0740(7)
_cell_length_c                   15.5996(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.429(2)
_cell_angle_gamma                90
_cell_volume                     2977.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8097
_cell_measurement_theta_min      2.7242
_cell_measurement_theta_max      25.7049

_exptl_crystal_description       block
_exptl_crystal_colour            light
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   0.6315
_exptl_transmission_factor_max   0.7456
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.785
_shelx_estimated_absorpt_T_min   0.728
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6315
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(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            16248
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.724
_diffrn_reflns_theta_max         25.708
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             5612
_reflns_number_gt                4568
_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 APEX2(Bruker AXS Inc., 2015)'
_computing_cell_refinement       'Bruker APEX2(Bruker AXS Inc., 2015)'
_computing_data_reduction        'Bruker APEX2(Bruker AXS Inc., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_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+0.9734P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5612
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0700
_refine_ls_wR_factor_gt          0.0637
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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 0.21414(2) 0.51448(2) 0.51633(2) 0.01054(7) Uani 1 1 d . . . . .
O1 O 0.07995(15) 0.49106(11) 0.59728(11) 0.0162(4) Uani 1 1 d . . . . .
H3 H 0.034112 0.528386 0.595825 0.024 Uiso 1 1 d R U . . .
H7 H 0.041622 0.445787 0.587425 0.024 Uiso 1 1 d R U . . .
O2 O 0.35313(15) 0.52189(11) 0.43562(11) 0.0173(4) Uani 1 1 d . . . . .
H8 H 0.331352 0.570984 0.416376 0.026 Uiso 1 1 d R U . . .
H9 H 0.336672 0.485784 0.406536 0.026 Uiso 1 1 d R U . . .
O3 O 0.10811(15) 0.42408(11) 0.41326(11) 0.0159(4) Uani 1 1 d . . . . .
O4 O 0.23789(18) 0.40282(14) 0.33577(14) 0.0328(5) Uani 1 1 d . . . . .
O5 O 0.25540(17) 0.66852(13) 0.39075(15) 0.0340(5) Uani 1 1 d . . . . .
O6 O 0.10795(16) 0.62048(11) 0.43850(12) 0.0180(4) Uani 1 1 d . . . . .
N1 N 0.32724(19) 0.59240(12) 0.62818(13) 0.0139(5) Uani 1 1 d . . . . .
N2 N 0.30560(19) 0.39252(13) 0.57864(14) 0.0155(5) Uani 1 1 d . . . . .
C1 C 0.4139(2) 0.37765(16) 0.58148(18) 0.0192(6) Uani 1 1 d . . . . .
H1 H 0.458566 0.421955 0.571816 0.023 Uiso 1 1 calc R U . . .
C00D C 0.2910(2) 0.61513(17) 0.69933(17) 0.0211(6) Uani 1 1 d . . . . .
H00D H 0.213832 0.616862 0.695264 0.025 Uiso 1 1 calc R U . . .
C2 C 0.4638(2) 0.30000(16) 0.59800(18) 0.0185(6) Uani 1 1 d . . . . .
H2 H 0.539965 0.292733 0.599942 0.022 Uiso 1 1 calc R U . . .
C00H C 0.5167(2) 0.61555(16) 0.71152(17) 0.0174(6) Uani 1 1 d . . . . .
H00H H 0.593276 0.617139 0.712979 0.021 Uiso 1 1 calc R U . . .
C3 C 0.3976(2) 0.23342(15) 0.61154(16) 0.0136(5) Uani 1 1 d . . . . .
C00J C 0.4387(2) 0.59549(16) 0.63453(17) 0.0170(6) Uani 1 1 d . . . . .
H00J H 0.465028 0.583514 0.584543 0.020 Uiso 1 1 calc R U . . .
C4 C 0.2859(2) 0.24894(16) 0.61269(18) 0.0197(6) Uani 1 1 d . . . . .
H4 H 0.240208 0.206184 0.624493 0.024 Uiso 1 1 calc R U . . .
C00M C 0.4777(2) 0.63327(15) 0.78664(16) 0.0131(5) Uani 1 1 d . . . . .
C5 C 0.2434(2) 0.32848(16) 0.59614(19) 0.0207(6) Uani 1 1 d . . . . .
H5 H 0.168609 0.338130 0.597142 0.025 Uiso 1 1 calc R U . . .
C00S C 0.3630(2) 0.63616(18) 0.77863(18) 0.0230(6) Uani 1 1 d . . . . .
H00S H 0.334084 0.652172 0.826278 0.028 Uiso 1 1 calc R U . . .
C6 C 0.2944(3) 0.16034(18) 0.42608(17) 0.0242(7) Uani 1 1 d . . . . .
H6 H 0.322455 0.213029 0.443494 0.029 Uiso 1 1 calc R U . . .
C019 C 0.3937(3) -0.17915(19) 0.5879(2) 0.0362(8) Uani 1 1 d . . . . .
H019 H 0.386791 -0.236736 0.589200 0.043 Uiso 1 1 calc R U . . .
C7 C 0.4411(2) 0.14672(15) 0.62640(16) 0.0143(5) Uani 1 1 d . . . . .
C8 C 0.4031(2) 0.08454(15) 0.57012(16) 0.0145(6) Uani 1 1 d . . . . .
C9 C 0.3255(2) 0.09253(17) 0.48081(16) 0.0172(6) Uani 1 1 d . . . . .
C10 C 0.2207(3) 0.1485(2) 0.34463(19) 0.0332(8) Uani 1 1 d . . . . .
H10 H 0.200311 0.193599 0.306976 0.040 Uiso 1 1 calc R U . . .
C11 C 0.1771(3) 0.0708(2) 0.3187(2) 0.0370(9) Uani 1 1 d . . . . .
H11 H 0.125996 0.064658 0.264693 0.044 Uiso 1 1 calc R U . . .
C12 C 0.2085(3) 0.0021(2) 0.3719(2) 0.0322(8) Uani 1 1 d . . . . .
H12 H 0.179026 -0.050157 0.354416 0.039 Uiso 1 1 calc R U . . .
C13 C 0.2852(2) 0.01306(17) 0.45210(18) 0.0200(6) Uani 1 1 d . . . . .
C14 C 0.3403(2) -0.04848(17) 0.51776(18) 0.0199(6) Uani 1 1 d . . . . .
C15 C 0.4156(2) -0.00715(16) 0.58636(18) 0.0181(6) Uani 1 1 d . . . . .
C16 C 0.4814(3) -0.05274(17) 0.65516(18) 0.0251(7) Uani 1 1 d . . . . .
H16 H 0.532565 -0.026221 0.700371 0.030 Uiso 1 1 calc R U . . .
C17 C 0.4691(3) -0.13903(18) 0.6551(2) 0.0345(8) Uani 1 1 d . . . . .
H17 H 0.512337 -0.170100 0.700961 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3282(3) -0.13442(18) 0.5186(2) 0.0296(7) Uani 1 1 d . . . . .
H19 H 0.277227 -0.161394 0.473657 0.036 Uiso 1 1 calc R U . . .
C20 C 0.1415(2) 0.39461(16) 0.34769(17) 0.0169(6) Uani 1 1 d . . . . .
C21 C 0.0571(2) 0.34400(15) 0.28226(17) 0.0136(5) Uani 1 1 d . . . . .
C22 C -0.0055(2) 0.28531(16) 0.31278(17) 0.0180(6) Uani 1 1 d . . . . .
H22 H -0.001829 0.281829 0.372896 0.022 Uiso 1 1 calc R U . . .
C23 C -0.0758(2) 0.22990(16) 0.25441(17) 0.0191(6) Uani 1 1 d . . . . .
H23 H -0.119687 0.191708 0.276240 0.023 Uiso 1 1 calc R U . . .
C24 C -0.0798(2) 0.23192(15) 0.16583(17) 0.0148(6) Uani 1 1 d . . . . .
C25 C 0.1546(2) 0.66899(15) 0.39268(17) 0.0169(6) Uani 1 1 d . . . . .
C26 C -0.0198(2) 0.29482(15) 0.13075(16) 0.0128(5) Uani 1 1 d . . . . .
C27 C 0.0478(2) 0.35276(15) 0.18950(16) 0.0136(5) Uani 1 1 d . . . . .
C29 C 0.0990(2) 0.41931(16) 0.15318(18) 0.0193(6) Uani 1 1 d . . . . .
H29 H 0.142809 0.457839 0.190574 0.023 Uiso 1 1 calc R U . . .
C31 C 0.0847(3) 0.42747(17) 0.06417(19) 0.0243(7) Uani 1 1 d . . . . .
H31 H 0.117217 0.472198 0.041476 0.029 Uiso 1 1 calc R U . . .
C32 C 0.0212(3) 0.36874(18) 0.00655(18) 0.0255(7) Uani 1 1 d . . . . .
H32 H 0.013799 0.373904 -0.053913 0.031 Uiso 1 1 calc R U . . .
C33 C -0.0294(2) 0.30439(17) 0.03884(17) 0.0202(6) Uani 1 1 d . . . . .
H33 H -0.071095 0.265945 -0.000016 0.024 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 O6 2.3079(17) . ?
Cd1 O1 2.3195(18) . ?
Cd1 N1 2.324(2) . ?
Cd1 O3 2.3250(17) . ?
Cd1 O2 2.3390(18) . ?
Cd1 N2 2.352(2) . ?
O1 H3 0.8172 . ?
O1 H7 0.8594 . ?
O2 H8 0.8639 . ?
O2 H9 0.7353 . ?
O3 C20 1.277(3) . ?
O4 C20 1.240(3) . ?
O5 C25 1.238(3) . ?
O6 C25 1.277(3) . ?
N1 C00D 1.337(3) . ?
N1 C00J 1.342(3) . ?
N2 C1 1.334(3) . ?
N2 C5 1.344(3) . ?
C1 C2 1.387(4) . ?
C1 H1 0.9300 . ?
C00D C00S 1.383(4) . ?
C00D H00D 0.9300 . ?
C2 C3 1.387(4) . ?
C2 H2 0.9300 . ?
C00H C00J 1.387(4) . ?
C00H C00M 1.393(4) . ?
C00H H00H 0.9300 . ?
C3 C4 1.390(4) . ?
C3 C7 1.490(3) . ?
C00J H00J 0.9300 . ?
C4 C5 1.381(4) . ?
C4 H4 0.9300 . ?
C00M C00S 1.377(4) . ?
C00M C7 1.498(3) 2_656 ?
C5 H5 0.9300 . ?
C00S H00S 0.9300 . ?
C6 C9 1.382(4) . ?
C6 C10 1.389(4) . ?
C6 H6 0.9300 . ?
C019 C17 1.384(5) . ?
C019 C19 1.386(5) . ?
C019 H019 0.9300 . ?
C7 C8 1.340(4) . ?
C8 C9 1.497(3) . ?
C8 C15 1.497(3) . ?
C9 C13 1.404(4) . ?
C10 C11 1.380(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.470(4) . ?
C14 C19 1.390(4) . ?
C14 C15 1.405(4) . ?
C15 C16 1.390(4) . ?
C16 C17 1.395(4) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.509(3) . ?
C21 C22 1.368(4) . ?
C21 C27 1.432(3) . ?
C22 C23 1.412(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(4) . ?
C23 H23 0.9300 . ?
C24 C26 1.430(4) . ?
C24 C25 1.517(3) 2_545 ?
C26 C33 1.419(4) . ?
C26 C27 1.428(3) . ?
C27 C29 1.421(4) . ?
C29 C31 1.365(4) . ?
C29 H29 0.9300 . ?
C31 C32 1.406(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.360(4) . ?
C32 H32 0.9300 . ?
C33 H33 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
O6 Cd1 O1 91.43(6) . . ?
O6 Cd1 N1 99.22(7) . . ?
O1 Cd1 N1 92.88(7) . . ?
O6 Cd1 O3 86.74(6) . . ?
O1 Cd1 O3 85.70(6) . . ?
N1 Cd1 O3 173.91(6) . . ?
O6 Cd1 O2 93.91(6) . . ?
O1 Cd1 O2 173.52(6) . . ?
N1 Cd1 O2 89.88(7) . . ?
O3 Cd1 O2 90.94(6) . . ?
O6 Cd1 N2 170.97(7) . . ?
O1 Cd1 N2 88.12(7) . . ?
N1 Cd1 N2 89.81(7) . . ?
O3 Cd1 N2 84.23(7) . . ?
O2 Cd1 N2 86.03(7) . . ?
Cd1 O1 H3 115.5 . . ?
Cd1 O1 H7 117.6 . . ?
H3 O1 H7 106.0 . . ?
Cd1 O2 H8 91.7 . . ?
Cd1 O2 H9 99.4 . . ?
H8 O2 H9 119.3 . . ?
C20 O3 Cd1 123.78(17) . . ?
C25 O6 Cd1 118.43(17) . . ?
C00D N1 C00J 117.0(2) . . ?
C00D N1 Cd1 121.13(18) . . ?
C00J N1 Cd1 119.39(16) . . ?
C1 N2 C5 117.3(2) . . ?
C1 N2 Cd1 122.33(17) . . ?
C5 N2 Cd1 119.08(18) . . ?
N2 C1 C2 123.8(2) . . ?
N2 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
N1 C00D C00S 123.1(3) . . ?
N1 C00D H00D 118.5 . . ?
C00S C00D H00D 118.5 . . ?
C1 C2 C3 118.5(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C00J C00H C00M 118.4(3) . . ?
C00J C00H H00H 120.8 . . ?
C00M C00H H00H 120.8 . . ?
C2 C3 C4 118.1(2) . . ?
C2 C3 C7 123.1(2) . . ?
C4 C3 C7 118.7(2) . . ?
N1 C00J C00H 123.6(2) . . ?
N1 C00J H00J 118.2 . . ?
C00H C00J H00J 118.2 . . ?
C5 C4 C3 119.4(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C00S C00M C00H 118.0(2) . . ?
C00S C00M C7 121.5(2) . 2_656 ?
C00H C00M C7 120.5(2) . 2_656 ?
N2 C5 C4 122.8(3) . . ?
N2 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C00M C00S C00D 119.6(3) . . ?
C00M C00S H00S 120.2 . . ?
C00D C00S H00S 120.2 . . ?
C9 C6 C10 118.9(3) . . ?
C9 C6 H6 120.5 . . ?
C10 C6 H6 120.5 . . ?
C17 C019 C19 120.7(3) . . ?
C17 C019 H019 119.7 . . ?
C19 C019 H019 119.7 . . ?
C8 C7 C3 122.6(2) . . ?
C8 C7 C00M 122.8(2) . 2_646 ?
C3 C7 C00M 114.4(2) . 2_646 ?
C7 C8 C9 126.4(2) . . ?
C7 C8 C15 128.1(2) . . ?
C9 C8 C15 105.0(2) . . ?
C6 C9 C13 119.6(2) . . ?
C6 C9 C8 131.8(3) . . ?
C13 C9 C8 108.5(2) . . ?
C11 C10 C6 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
C6 C10 H10 119.5 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 118.4(3) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C12 C13 C9 121.0(3) . . ?
C12 C13 C14 130.3(3) . . ?
C9 C13 C14 108.7(2) . . ?
C19 C14 C15 121.0(3) . . ?
C19 C14 C13 130.1(3) . . ?
C15 C14 C13 109.0(2) . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 C8 131.9(2) . . ?
C14 C15 C8 108.3(2) . . ?
C15 C16 C17 118.7(3) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C019 C17 C16 121.1(3) . . ?
C019 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C019 C19 C14 118.7(3) . . ?
C019 C19 H19 120.7 . . ?
C14 C19 H19 120.7 . . ?
O4 C20 O3 124.8(2) . . ?
O4 C20 C21 118.6(2) . . ?
O3 C20 C21 116.6(2) . . ?
C22 C21 C27 120.0(2) . . ?
C22 C21 C20 119.1(2) . . ?
C27 C21 C20 120.8(2) . . ?
C21 C22 C23 121.0(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C26 120.0(2) . . ?
C23 C24 C25 117.8(2) . 2_545 ?
C26 C24 C25 122.1(2) . 2_545 ?
O5 C25 O6 125.8(2) . . ?
O5 C25 C24 116.9(2) . 2 ?
O6 C25 C24 117.4(2) . 2 ?
C33 C26 C27 118.5(2) . . ?
C33 C26 C24 122.3(2) . . ?
C27 C26 C24 119.1(2) . . ?
C29 C27 C26 118.5(2) . . ?
C29 C27 C21 122.6(2) . . ?
C26 C27 C21 118.9(2) . . ?
C31 C29 C27 120.9(3) . . ?
C31 C29 H29 119.5 . . ?
C27 C29 H29 119.5 . . ?
C29 C31 C32 120.5(3) . . ?
C29 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C26 121.2(3) . . ?
C32 C33 H33 119.4 . . ?
C26 C33 H33 119.4 . . ?

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
C5 N2 C1 C2 2.5(4) . . . . ?
Cd1 N2 C1 C2 -164.2(2) . . . . ?
C00J N1 C00D C00S -4.0(4) . . . . ?
Cd1 N1 C00D C00S 157.9(2) . . . . ?
N2 C1 C2 C3 0.7(4) . . . . ?
C1 C2 C3 C4 -3.5(4) . . . . ?
C1 C2 C3 C7 177.6(2) . . . . ?
C00D N1 C00J C00H 4.2(4) . . . . ?
Cd1 N1 C00J C00H -158.0(2) . . . . ?
C00M C00H C00J N1 0.2(4) . . . . ?
C2 C3 C4 C5 3.2(4) . . . . ?
C7 C3 C4 C5 -177.9(2) . . . . ?
C00J C00H C00M C00S -4.9(4) . . . . ?
C00J C00H C00M C7 173.7(2) . . . 2_656 ?
C1 N2 C5 C4 -2.9(4) . . . . ?
Cd1 N2 C5 C4 164.3(2) . . . . ?
C3 C4 C5 N2 0.1(4) . . . . ?
C00H C00M C00S C00D 5.2(4) . . . . ?
C7 C00M C00S C00D -173.4(3) 2_656 . . . ?
N1 C00D C00S C00M -0.7(4) . . . . ?
C2 C3 C7 C8 -115.8(3) . . . . ?
C4 C3 C7 C8 65.3(4) . . . . ?
C2 C3 C7 C00M 69.9(3) . . . 2_646 ?
C4 C3 C7 C00M -109.0(3) . . . 2_646 ?
C3 C7 C8 C9 8.5(4) . . . . ?
C00M C7 C8 C9 -177.6(3) 2_646 . . . ?
C3 C7 C8 C15 -162.8(3) . . . . ?
C00M C7 C8 C15 11.1(5) 2_646 . . . ?
C10 C6 C9 C13 2.1(4) . . . . ?
C10 C6 C9 C8 179.0(3) . . . . ?
C7 C8 C9 C6 16.6(5) . . . . ?
C15 C8 C9 C6 -170.5(3) . . . . ?
C7 C8 C9 C13 -166.2(3) . . . . ?
C15 C8 C9 C13 6.7(3) . . . . ?
C9 C6 C10 C11 1.1(5) . . . . ?
C6 C10 C11 C12 -2.1(5) . . . . ?
C10 C11 C12 C13 -0.1(5) . . . . ?
C11 C12 C13 C9 3.3(5) . . . . ?
C11 C12 C13 C14 -174.3(3) . . . . ?
C6 C9 C13 C12 -4.3(4) . . . . ?
C8 C9 C13 C12 178.1(3) . . . . ?
C6 C9 C13 C14 173.7(3) . . . . ?
C8 C9 C13 C14 -3.9(3) . . . . ?
C12 C13 C14 C19 -2.1(5) . . . . ?
C9 C13 C14 C19 -179.9(3) . . . . ?
C12 C13 C14 C15 177.1(3) . . . . ?
C9 C13 C14 C15 -0.7(3) . . . . ?
C19 C14 C15 C16 1.7(4) . . . . ?
C13 C14 C15 C16 -177.6(3) . . . . ?
C19 C14 C15 C8 -175.7(3) . . . . ?
C13 C14 C15 C8 5.0(3) . . . . ?
C7 C8 C15 C16 -11.4(5) . . . . ?
C9 C8 C15 C16 175.9(3) . . . . ?
C7 C8 C15 C14 165.6(3) . . . . ?
C9 C8 C15 C14 -7.1(3) . . . . ?
C14 C15 C16 C17 -1.2(4) . . . . ?
C8 C15 C16 C17 175.5(3) . . . . ?
C19 C019 C17 C16 0.1(5) . . . . ?
C15 C16 C17 C019 0.4(5) . . . . ?
C17 C019 C19 C14 0.3(5) . . . . ?
C15 C14 C19 C019 -1.2(4) . . . . ?
C13 C14 C19 C019 177.9(3) . . . . ?
Cd1 O3 C20 O4 8.2(4) . . . . ?
Cd1 O3 C20 C21 -173.85(15) . . . . ?
O4 C20 C21 C22 132.6(3) . . . . ?
O3 C20 C21 C22 -45.5(3) . . . . ?
O4 C20 C21 C27 -43.0(4) . . . . ?
O3 C20 C21 C27 138.9(2) . . . . ?
C27 C21 C22 C23 3.1(4) . . . . ?
C20 C21 C22 C23 -172.5(2) . . . . ?
C21 C22 C23 C24 2.2(4) . . . . ?
C22 C23 C24 C26 -5.1(4) . . . . ?
C22 C23 C24 C25 178.3(2) . . . 2_545 ?
Cd1 O6 C25 O5 -5.6(4) . . . . ?
Cd1 O6 C25 C24 173.31(16) . . . 2 ?
C23 C24 C26 C33 -174.1(3) . . . . ?
C25 C24 C26 C33 2.3(4) 2_545 . . . ?
C23 C24 C26 C27 2.7(4) . . . . ?
C25 C24 C26 C27 179.1(2) 2_545 . . . ?
C33 C26 C27 C29 2.4(4) . . . . ?
C24 C26 C27 C29 -174.5(2) . . . . ?
C33 C26 C27 C21 179.4(2) . . . . ?
C24 C26 C27 C21 2.5(4) . . . . ?
C22 C21 C27 C29 171.5(3) . . . . ?
C20 C21 C27 C29 -13.0(4) . . . . ?
C22 C21 C27 C26 -5.4(4) . . . . ?
C20 C21 C27 C26 170.2(2) . . . . ?
C26 C27 C29 C31 -0.5(4) . . . . ?
C21 C27 C29 C31 -177.4(3) . . . . ?
C27 C29 C31 C32 -1.6(4) . . . . ?
C29 C31 C32 C33 1.9(4) . . . . ?
C31 C32 C33 C26 0.1(4) . . . . ?
C27 C26 C33 C32 -2.2(4) . . . . ?
C24 C26 C33 C32 174.6(3) . . . . ?

_refine_diff_density_max         0.360
_refine_diff_density_min         -0.666
_refine_diff_density_rms         0.089

