# 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 2018

####################################################################### 
# 
# 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_h1
_database_code_depnum_ccdc_archive 'CCDC 1864038'
_audit_update_record             
;
2018-10-16 deposited with the CCDC.
2018-10-24 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            'C18 H18 Cd N4 O4 S'
_chemical_formula_weight         498.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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                   11.2760(4)
_cell_length_b                   12.0602(4)
_cell_length_c                   14.0048(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.8040(10)
_cell_angle_gamma                90
_cell_volume                     1894.76(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5236
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.17

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.164
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.057
_exptl_absorpt_coefficient_mu    1.296
_shelx_estimated_absorpt_T_min   0.783
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_process_details   'Face indexing'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            10396
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.784
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3849
_reflns_number_gt                3523
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+1.0714P] 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         3849
_refine_ls_number_parameters     249
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_ref         0.0525
_refine_ls_wR_factor_gt          0.0508
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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 0.53885(2) 0.15993(2) 1.02227(2) 0.02661(6) Uani 1 1 d . . . . .
S1 S 0.35822(6) 0.41418(6) 1.27805(4) 0.05000(16) Uani 1 1 d . . . . .
N1 N 0.47882(16) 0.20033(15) 0.86552(11) 0.0306(4) Uani 1 1 d . . . . .
N2 N 0.46797(15) 0.20385(14) 0.70747(11) 0.0275(3) Uani 1 1 d . . . . .
N3 N 0.58425(15) 0.10577(14) 0.33574(11) 0.0298(4) Uani 1 1 d . . . . .
N4 N 0.58281(16) 0.10744(15) 0.17880(11) 0.0329(4) Uani 1 1 d . . . . .
O1 O 0.6141(4) 0.3491(4) 1.0664(3) 0.0365(5) Uiso 0.5 1 d . . P A 1
O1A O 0.6227(4) 0.3352(4) 1.0814(3) 0.0365(5) Uiso 0.5 1 d . . P A 2
O2 O 0.42627(14) 0.31269(13) 1.07674(11) 0.0385(3) Uani 1 1 d . . . . .
O3 O 0.2213(4) 0.3852(3) 1.4643(3) 0.0356(11) Uiso 0.5 1 d . . P B 1
O4 O 0.1113(3) 0.5205(3) 1.4793(2) 0.0312(8) Uiso 0.5 1 d . . P B 1
O3A O 0.2392(4) 0.3887(4) 1.4868(3) 0.0418(12) Uiso 0.5 1 d . . P B 2
O4A O 0.1324(4) 0.5477(4) 1.4904(3) 0.0487(12) Uiso 0.5 1 d . . P B 2
C1 C 0.51745(19) 0.37132(17) 1.09439(14) 0.0309(4) Uani 1 1 d . . . . .
C2 C 0.5076(2) 0.48357(19) 1.14293(16) 0.0402(5) Uani 1 1 d . . . . .
H2A H 0.5703 0.4887 1.1955 0.048 Uiso 1 1 calc R U . . .
H2B H 0.5219 0.5411 1.0970 0.048 Uiso 1 1 calc R U . . .
C3 C 0.3901(2) 0.5071(2) 1.18169(18) 0.0452(5) Uani 1 1 d . . . . .
H3A H 0.3267 0.5011 1.1298 0.054 Uiso 1 1 calc R U . . .
H3B H 0.3907 0.5828 1.2052 0.054 Uiso 1 1 calc R U . . .
C4 C 0.4074(2) 0.4926(3) 1.38502(18) 0.0539(7) Uani 1 1 d . . . . .
H4A H 0.4416 0.4418 1.4340 0.065 Uiso 1 1 calc R U . . .
H4B H 0.4698 0.5433 1.3703 0.065 Uiso 1 1 calc R U . . .
C5 C 0.3098(2) 0.5580(2) 1.42481(18) 0.0484(6) Uani 1 1 d . . . . .
H5A H 0.2725 0.6055 1.3745 0.058 Uiso 1 1 calc R U . . .
H5B H 0.3452 0.6055 1.4758 0.058 Uiso 1 1 calc R U . . .
C6 C 0.21451(18) 0.48805(18) 1.46362(13) 0.0328(4) Uani 1 1 d . . . . .
C7 C 0.53384(19) 0.17487(17) 0.79011(14) 0.0300(4) Uani 1 1 d . . . . .
H7 H 0.6084 0.1413 0.7930 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3721(2) 0.24675(19) 0.83012(15) 0.0384(5) Uani 1 1 d . . . . .
H8 H 0.3140 0.2725 0.8673 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3638(2) 0.24949(19) 0.73296(15) 0.0382(5) Uani 1 1 d . . . . .
H9 H 0.3005 0.2767 0.6918 0.046 Uiso 1 1 calc R U . . .
C10 C 0.49760(18) 0.18256(16) 0.61204(13) 0.0268(4) Uani 1 1 d . . . . .
C11 C 0.61416(19) 0.16021(18) 0.59677(14) 0.0331(5) Uani 1 1 d . . . . .
H11 H 0.6735 0.1620 0.6480 0.040 Uiso 1 1 calc R U . . .
C12 C 0.64300(19) 0.13523(18) 0.50564(14) 0.0334(4) Uani 1 1 d . . . . .
H12 H 0.7215 0.1200 0.4953 0.040 Uiso 1 1 calc R U . . .
C13 C 0.55431(18) 0.13307(17) 0.42987(13) 0.0286(4) Uani 1 1 d . . . . .
C14 C 0.4376(2) 0.1574(2) 0.44434(15) 0.0377(5) Uani 1 1 d . . . . .
H14 H 0.3786 0.1568 0.3929 0.045 Uiso 1 1 calc R U . . .
C15 C 0.40896(19) 0.1827(2) 0.53604(15) 0.0358(5) Uani 1 1 d . . . . .
H15 H 0.3308 0.1997 0.5463 0.043 Uiso 1 1 calc R U . . .
C16 C 0.5354(2) 0.15006(18) 0.25252(14) 0.0346(5) Uani 1 1 d . . . . .
H16 H 0.4759 0.2038 0.2479 0.041 Uiso 1 1 calc R U . . .
C17 C 0.66855(18) 0.03021(17) 0.31302(14) 0.0310(4) Uani 1 1 d . . . . .
H17 H 0.7175 -0.0131 0.3555 0.037 Uiso 1 1 calc R U . . .
C18 C 0.66552(18) 0.03197(17) 0.21628(14) 0.0321(4) Uani 1 1 d . . . . .
H18 H 0.7127 -0.0117 0.1805 0.038 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 N1 2.2835(16) . ?
Cd1 N4 2.2874(16) 1_556 ?
Cd1 O4A 2.351(4) 2_547 ?
Cd1 O3 2.351(4) 4_665 ?
Cd1 O4 2.385(3) 2_547 ?
Cd1 O2 2.4050(15) . ?
Cd1 O4 2.422(4) 4_665 ?
Cd1 O1A 2.427(5) . ?
Cd1 O3A 2.434(4) 4_665 ?
Cd1 O1 2.490(5) . ?
S1 C4 1.811(2) . ?
S1 C3 1.818(3) . ?
N1 C7 1.314(3) . ?
N1 C8 1.374(3) . ?
N2 C7 1.356(2) . ?
N2 C9 1.377(3) . ?
N2 C10 1.433(2) . ?
N3 C16 1.348(3) . ?
N3 C17 1.377(3) . ?
N3 C13 1.432(2) . ?
N4 C16 1.314(3) . ?
N4 C18 1.369(3) . ?
N4 Cd1 2.2874(16) 1_554 ?
O1 C1 1.224(5) . ?
O1A C1 1.294(5) . ?
O2 C1 1.252(3) . ?
O3 C6 1.243(5) . ?
O3 Cd1 2.351(4) 4_566 ?
O4 C6 1.268(4) . ?
O4 Cd1 2.385(3) 2_557 ?
O4 Cd1 2.422(4) 4_566 ?
O3A C6 1.265(5) . ?
O3A Cd1 2.434(4) 4_566 ?
O4A C6 1.259(5) . ?
O4A Cd1 2.351(4) 2_557 ?
C1 C2 1.524(3) . ?
C2 C3 1.508(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.506(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.510(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C7 H7 0.9300 . ?
C8 C9 1.355(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.379(3) . ?
C10 C15 1.384(3) . ?
C11 C12 1.382(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(3) . ?
C14 C15 1.390(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.352(3) . ?
C17 H17 0.9300 . ?
C18 H18 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
N1 Cd1 N4 174.18(6) . 1_556 ?
N1 Cd1 O4A 83.62(12) . 2_547 ?
N4 Cd1 O4A 90.56(12) 1_556 2_547 ?
N1 Cd1 O3 84.38(11) . 4_665 ?
N4 Cd1 O3 98.89(12) 1_556 4_665 ?
N1 Cd1 O4 90.03(10) . 2_547 ?
N4 Cd1 O4 84.18(10) 1_556 2_547 ?
O3 Cd1 O4 118.63(14) 4_665 2_547 ?
N1 Cd1 O2 91.54(6) . . ?
N4 Cd1 O2 88.75(6) 1_556 . ?
O4A Cd1 O2 90.52(12) 2_547 . ?
O3 Cd1 O2 142.69(11) 4_665 . ?
O4 Cd1 O2 98.39(10) 2_547 . ?
N1 Cd1 O4 91.58(9) . 4_665 ?
N4 Cd1 O4 86.77(9) 1_556 4_665 ?
O3 Cd1 O4 51.48(13) 4_665 4_665 ?
O4 Cd1 O4 67.74(14) 2_547 4_665 ?
O2 Cd1 O4 165.78(9) . 4_665 ?
N1 Cd1 O1A 102.10(11) . . ?
N4 Cd1 O1A 82.80(11) 1_556 . ?
O4A Cd1 O1A 144.70(16) 2_547 . ?
O2 Cd1 O1A 54.86(12) . . ?
N1 Cd1 O3A 92.64(12) . 4_665 ?
N4 Cd1 O3A 90.77(12) 1_556 4_665 ?
O4A Cd1 O3A 128.21(15) 2_547 4_665 ?
O2 Cd1 O3A 141.27(11) . 4_665 ?
O1A Cd1 O3A 86.67(16) . 4_665 ?
N1 Cd1 O1 95.94(11) . . ?
N4 Cd1 O1 88.87(11) 1_556 . ?
O3 Cd1 O1 90.56(16) 4_665 . ?
O4 Cd1 O1 150.69(15) 2_547 . ?
O2 Cd1 O1 52.90(12) . . ?
O4 Cd1 O1 140.36(14) 4_665 . ?
C4 S1 C3 102.99(13) . . ?
C7 N1 C8 105.84(17) . . ?
C7 N1 Cd1 127.19(14) . . ?
C8 N1 Cd1 126.70(13) . . ?
C7 N2 C9 106.85(16) . . ?
C7 N2 C10 126.18(17) . . ?
C9 N2 C10 126.79(16) . . ?
C16 N3 C17 107.08(16) . . ?
C16 N3 C13 126.23(18) . . ?
C17 N3 C13 126.69(16) . . ?
C16 N4 C18 105.93(17) . . ?
C16 N4 Cd1 125.35(15) . 1_554 ?
C18 N4 Cd1 128.65(13) . 1_554 ?
C1 O1 Cd1 89.3(3) . . ?
C1 O1A Cd1 90.6(3) . . ?
C1 O2 Cd1 92.64(13) . . ?
C6 O3 Cd1 100.3(3) . 4_566 ?
C6 O4 Cd1 151.6(3) . 2_557 ?
C6 O4 Cd1 96.0(2) . 4_566 ?
Cd1 O4 Cd1 112.27(14) 2_557 4_566 ?
C6 O3A Cd1 95.5(3) . 4_566 ?
C6 O4A Cd1 158.4(3) . 2_557 ?
O1 C1 O2 123.6(3) . . ?
O2 C1 O1A 121.9(3) . . ?
O1 C1 C2 116.4(3) . . ?
O2 C1 C2 119.63(19) . . ?
O1A C1 C2 118.1(3) . . ?
C3 C2 C1 115.75(19) . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 S1 113.44(17) . . ?
C2 C3 H3A 108.9 . . ?
S1 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
S1 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C5 C4 S1 113.91(18) . . ?
C5 C4 H4A 108.8 . . ?
S1 C4 H4A 108.8 . . ?
C5 C4 H4B 108.8 . . ?
S1 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C4 C5 C6 114.4(2) . . ?
C4 C5 H5A 108.7 . . ?
C6 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
C6 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
O4A C6 O3A 127.9(3) . . ?
O3 C6 O4 111.3(3) . . ?
O3 C6 C5 121.0(3) . . ?
O4A C6 C5 111.0(3) . . ?
O3A C6 C5 118.4(3) . . ?
O4 C6 C5 126.1(3) . . ?
N1 C7 N2 111.29(18) . . ?
N1 C7 H7 124.4 . . ?
N2 C7 H7 124.4 . . ?
C9 C8 N1 109.95(19) . . ?
C9 C8 H8 125.0 . . ?
N1 C8 H8 125.0 . . ?
C8 C9 N2 106.06(18) . . ?
C8 C9 H9 127.0 . . ?
N2 C9 H9 127.0 . . ?
C11 C10 C15 120.42(18) . . ?
C11 C10 N2 119.68(17) . . ?
C15 C10 N2 119.89(18) . . ?
C10 C11 C12 120.18(19) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 119.6(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.57(19) . . ?
C14 C13 N3 120.01(18) . . ?
C12 C13 N3 119.42(18) . . ?
C13 C14 C15 119.72(19) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C10 C15 C14 119.5(2) . . ?
C10 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
N4 C16 N3 111.15(19) . . ?
N4 C16 H16 124.4 . . ?
N3 C16 H16 124.4 . . ?
C18 C17 N3 105.85(17) . . ?
C18 C17 H17 127.1 . . ?
N3 C17 H17 127.1 . . ?
C17 C18 N4 109.99(18) . . ?
C17 C18 H18 125.0 . . ?
N4 C18 H18 125.0 . . ?

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_h1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1864039'
_audit_update_record             
;
2018-10-16 deposited with the CCDC.
2018-10-24 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            'C24 H22 Cd N4 O4 S'
_chemical_formula_weight         574.91

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'
S S 0.1246 0.1234 '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                   10.0839(7)
_cell_length_b                   11.5181(8)
_cell_length_c                   11.6551(9)
_cell_angle_alpha                89.9060(10)
_cell_angle_beta                 65.4530(10)
_cell_angle_gamma                70.3510(10)
_cell_volume                     1144.50(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5177
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      28.17

_exptl_crystal_description       rod
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             580
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    1.085
_shelx_estimated_absorpt_T_min   0.783
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_process_details   'Face indexing'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            7692
_diffrn_reflns_av_unetI/netI     0.0148
_diffrn_reflns_av_R_equivalents  0.0075
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.389
_diffrn_reflns_theta_max         30.979
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.793
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.793
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.793
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5787
_reflns_number_gt                5406
_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 SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5787
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   0.770
_refine_ls_restrained_S_all      0.770
_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 0.83476(2) 0.59285(2) -0.08844(2) 0.02907(6) Uani 1 1 d . . . . .
S2 S 1.25484(8) 0.03270(6) -0.15870(6) 0.05367(15) Uani 1 1 d . . . . .
O1 O 0.86530(16) 0.39054(12) -0.08094(16) 0.0466(3) Uani 1 1 d . . . . .
O2 O 1.06989(19) 0.35566(14) -0.03869(15) 0.0457(3) Uani 1 1 d . . . . .
O3 O 1.71050(18) -0.20444(14) -0.12833(15) 0.0448(3) Uani 1 1 d . . . . .
O4 O 1.69143(17) -0.36158(12) -0.21913(14) 0.0429(3) Uani 1 1 d . . . . .
N1 N 0.59671(19) 0.63327(16) 0.08793(17) 0.0383(3) Uani 1 1 d . . . . .
N2 N 0.34363(16) 0.73466(14) 0.20752(14) 0.0327(3) Uani 1 1 d . . . . .
N3 N -0.70668(17) 1.41580(15) 0.58496(14) 0.0363(3) Uani 1 1 d . . . . .
N4 N -0.93974(19) 1.54268(19) 0.72510(17) 0.0419(4) Uani 1 1 d . . . . .
C1 C 0.9663(2) 0.32407(16) -0.04682(16) 0.0320(3) Uani 1 1 d . . . . .
C2 C 0.9566(2) 0.19928(18) -0.0137(2) 0.0387(4) Uani 1 1 d . . . . .
H2A H 0.9409 0.1607 -0.0785 0.046 Uiso 1 1 calc R U . . .
H2B H 0.8647 0.2142 0.0669 0.046 Uiso 1 1 calc R U . . .
C3 C 1.0977(2) 0.10731(17) -0.0025(2) 0.0387(4) Uani 1 1 d . . . . .
H3A H 1.0679 0.0444 0.0462 0.046 Uiso 1 1 calc R U . . .
H3B H 1.1335 0.1509 0.0427 0.046 Uiso 1 1 calc R U . . .
C4 C 1.3961(2) -0.07203(19) -0.1120(2) 0.0443(4) Uani 1 1 d . . . . .
H4A H 1.4266 -0.0239 -0.0661 0.053 Uiso 1 1 calc R U . . .
H4B H 1.3489 -0.1234 -0.0553 0.053 Uiso 1 1 calc R U . . .
C5 C 1.5398(3) -0.1549(2) -0.2288(2) 0.0460(5) Uani 1 1 d . . . . .
H5A H 1.5896 -0.1036 -0.2835 0.055 Uiso 1 1 calc R U . . .
H5B H 1.5085 -0.1999 -0.2768 0.055 Uiso 1 1 calc R U . . .
C6 C 1.6560(2) -0.24744(17) -0.19015(17) 0.0337(3) Uani 1 1 d . . . . .
C7 C 0.4842(2) 0.74381(19) 0.1347(2) 0.0397(4) Uani 1 1 d . . . . .
H7 H 0.4989 0.8189 0.1199 0.048 Uiso 1 1 calc R U . . .
C8 C 0.5270(2) 0.54854(18) 0.1322(2) 0.0413(4) Uani 1 1 d . . . . .
H8 H 0.5787 0.4623 0.1145 0.050 Uiso 1 1 calc R U . . .
C9 C 0.3716(2) 0.6091(2) 0.2055(2) 0.0433(4) Uani 1 1 d . . . . .
H9 H 0.2980 0.5730 0.2465 0.052 Uiso 1 1 calc R U . . .
C10 C 0.19501(19) 0.83484(17) 0.26874(16) 0.0329(3) Uani 1 1 d . . . . .
C11 C 0.0612(2) 0.8082(2) 0.3356(2) 0.0423(4) Uani 1 1 d . . . . .
H11 H 0.0687 0.7261 0.3439 0.051 Uiso 1 1 calc R U . . .
C12 C -0.0848(2) 0.9058(2) 0.3901(2) 0.0441(4) Uani 1 1 d . . . . .
H12 H -0.1744 0.8877 0.4338 0.053 Uiso 1 1 calc R U . . .
C13 C -0.0997(2) 1.02926(19) 0.38095(18) 0.0353(4) Uani 1 1 d . . . . .
C14 C 0.0369(2) 1.05341(19) 0.3157(2) 0.0388(4) Uani 1 1 d . . . . .
H14 H 0.0303 1.1356 0.3101 0.047 Uiso 1 1 calc R U . . .
C15 C 0.1824(2) 0.95738(19) 0.2589(2) 0.0395(4) Uani 1 1 d . . . . .
H15 H 0.2719 0.9754 0.2140 0.047 Uiso 1 1 calc R U . . .
C16 C -0.2566(2) 1.13172(19) 0.43567(18) 0.0360(4) Uani 1 1 d . . . . .
C17 C -0.3825(2) 1.1214(2) 0.5409(2) 0.0474(5) Uani 1 1 d . . . . .
H17 H -0.3671 1.0502 0.5791 0.057 Uiso 1 1 calc R U . . .
C18 C -0.5310(2) 1.2152(2) 0.5903(2) 0.0467(5) Uani 1 1 d . . . . .
H18 H -0.6136 1.2066 0.6607 0.056 Uiso 1 1 calc R U . . .
C19 C -0.5546(2) 1.32042(19) 0.53452(17) 0.0366(4) Uani 1 1 d . . . . .
C20 C -0.4318(2) 1.33465(18) 0.42993(18) 0.0395(4) Uani 1 1 d . . . . .
H20 H -0.4480 1.4063 0.3926 0.047 Uiso 1 1 calc R U . . .
C21 C -0.2846(2) 1.24036(19) 0.38194(18) 0.0398(4) Uani 1 1 d . . . . .
H21 H -0.2023 1.2498 0.3119 0.048 Uiso 1 1 calc R U . . .
C22 C -0.8044(2) 1.4594(2) 0.71020(19) 0.0428(5) Uani 1 1 d . . . . .
H22 H -0.7795 1.4339 0.7769 0.051 Uiso 1 1 calc R U . . .
C23 C -0.9278(2) 1.5543(2) 0.60463(19) 0.0480(5) Uani 1 1 d . . . . .
H23 H -1.0061 1.6077 0.5860 0.058 Uiso 1 1 calc R U . . .
C24 C -0.7855(2) 1.4769(2) 0.51669(19) 0.0471(5) Uani 1 1 d . . . . .
H24 H -0.7483 1.4668 0.4283 0.057 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 O2 2.2454(13) 2_765 ?
Cd1 O1 2.2520(14) . ?
Cd1 N4 2.2895(17) 1_744 ?
Cd1 N1 2.3144(17) . ?
Cd1 O3 2.3979(15) 1_465 ?
Cd1 O4 2.4497(14) 1_465 ?
Cd1 C6 2.7526(17) 1_465 ?
S2 C3 1.804(2) . ?
S2 C4 1.8072(18) . ?
O1 C1 1.262(2) . ?
O2 C1 1.253(2) . ?
O2 Cd1 2.2453(13) 2_765 ?
O3 C6 1.257(2) . ?
O3 Cd1 2.3979(15) 1_645 ?
O4 C6 1.247(2) . ?
O4 Cd1 2.4497(14) 1_645 ?
N1 C7 1.313(3) . ?
N1 C8 1.368(3) . ?
N2 C7 1.357(2) . ?
N2 C9 1.375(3) . ?
N2 C10 1.428(2) . ?
N3 C22 1.352(2) . ?
N3 C24 1.381(2) . ?
N3 C19 1.423(2) . ?
N4 C22 1.318(2) . ?
N4 C23 1.369(3) . ?
N4 Cd1 2.2895(17) 1_366 ?
C1 C2 1.512(3) . ?
C2 C3 1.518(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.517(3) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.519(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 Cd1 2.7527(17) 1_645 ?
C7 H7 0.9300 . ?
C8 C9 1.352(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.383(3) . ?
C10 C11 1.388(3) . ?
C11 C12 1.396(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(3) . ?
C13 C16 1.487(3) . ?
C14 C15 1.385(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.392(3) . ?
C16 C21 1.394(3) . ?
C17 C18 1.392(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.371(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.351(3) . ?
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
O2 Cd1 O1 106.42(5) 2_765 . ?
O2 Cd1 N4 96.49(6) 2_765 1_744 ?
O1 Cd1 N4 91.91(7) . 1_744 ?
O2 Cd1 N1 89.64(6) 2_765 . ?
O1 Cd1 N1 85.02(6) . . ?
N4 Cd1 N1 173.71(6) 1_744 . ?
O2 Cd1 O3 100.22(5) 2_765 1_465 ?
O1 Cd1 O3 151.51(5) . 1_465 ?
N4 Cd1 O3 94.97(6) 1_744 1_465 ?
N1 Cd1 O3 85.25(6) . 1_465 ?
O2 Cd1 O4 154.20(5) 2_765 1_465 ?
O1 Cd1 O4 98.92(5) . 1_465 ?
N4 Cd1 O4 87.26(6) 1_744 1_465 ?
N1 Cd1 O4 87.79(6) . 1_465 ?
O3 Cd1 O4 53.98(5) 1_465 1_465 ?
O2 Cd1 C6 127.28(5) 2_765 1_465 ?
O1 Cd1 C6 124.99(5) . 1_465 ?
N4 Cd1 C6 92.98(6) 1_744 1_465 ?
N1 Cd1 C6 84.34(6) . 1_465 ?
O3 Cd1 C6 27.15(5) 1_465 1_465 ?
O4 Cd1 C6 26.94(5) 1_465 1_465 ?
C3 S2 C4 99.39(9) . . ?
C1 O1 Cd1 118.15(13) . . ?
C1 O2 Cd1 147.32(13) . 2_765 ?
C6 O3 Cd1 92.35(11) . 1_645 ?
C6 O4 Cd1 90.19(11) . 1_645 ?
C7 N1 C8 105.98(16) . . ?
C7 N1 Cd1 124.59(14) . . ?
C8 N1 Cd1 125.83(13) . . ?
C7 N2 C9 106.29(16) . . ?
C7 N2 C10 126.95(16) . . ?
C9 N2 C10 126.69(16) . . ?
C22 N3 C24 107.04(15) . . ?
C22 N3 C19 125.98(16) . . ?
C24 N3 C19 126.90(16) . . ?
C22 N4 C23 106.09(17) . . ?
C22 N4 Cd1 123.01(14) . 1_366 ?
C23 N4 Cd1 127.16(13) . 1_366 ?
O2 C1 O1 124.32(17) . . ?
O2 C1 C2 119.82(16) . . ?
O1 C1 C2 115.86(16) . . ?
C1 C2 C3 115.89(15) . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C2 C3 S2 110.63(14) . . ?
C2 C3 H3A 109.5 . . ?
S2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
S2 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
C5 C4 S2 110.38(14) . . ?
C5 C4 H4A 109.6 . . ?
S2 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
S2 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C4 C5 C6 110.78(16) . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
O4 C6 O3 122.99(16) . . ?
O4 C6 C5 119.19(16) . . ?
O3 C6 C5 117.82(17) . . ?
O4 C6 Cd1 62.87(10) . 1_645 ?
O3 C6 Cd1 60.50(9) . 1_645 ?
C5 C6 Cd1 172.52(13) . 1_645 ?
N1 C7 N2 111.44(18) . . ?
N1 C7 H7 124.3 . . ?
N2 C7 H7 124.3 . . ?
C9 C8 N1 109.75(17) . . ?
C9 C8 H8 125.1 . . ?
N1 C8 H8 125.1 . . ?
C8 C9 N2 106.54(17) . . ?
C8 C9 H9 126.7 . . ?
N2 C9 H9 126.7 . . ?
C15 C10 C11 119.78(17) . . ?
C15 C10 N2 120.85(16) . . ?
C11 C10 N2 119.34(17) . . ?
C10 C11 C12 119.21(19) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 121.78(18) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 117.72(17) . . ?
C12 C13 C16 121.02(17) . . ?
C14 C13 C16 121.23(18) . . ?
C15 C14 C13 121.22(19) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C10 C15 C14 120.26(18) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C21 117.36(17) . . ?
C17 C16 C13 121.12(19) . . ?
C21 C16 C13 121.50(17) . . ?
C16 C17 C18 121.5(2) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C19 C18 C17 119.56(19) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.69(18) . . ?
C18 C19 N3 119.37(17) . . ?
C20 C19 N3 119.93(18) . . ?
C21 C20 C19 119.01(18) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C16 121.88(17) . . ?
C20 C21 H21 119.1 . . ?
C16 C21 H21 119.1 . . ?
N4 C22 N3 110.90(18) . . ?
N4 C22 H22 124.6 . . ?
N3 C22 H22 124.6 . . ?
C24 C23 N4 110.10(17) . . ?
C24 C23 H23 125.0 . . ?
N4 C23 H23 125.0 . . ?
C23 C24 N3 105.87(16) . . ?
C23 C24 H24 127.1 . . ?
N3 C24 H24 127.1 . . ?

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
Cd1 O2 C1 O1 113.8(2) 2_765 . . . ?
Cd1 O2 C1 C2 -65.8(3) 2_765 . . . ?
Cd1 O1 C1 O2 -13.3(2) . . . . ?
Cd1 O1 C1 C2 166.25(13) . . . . ?
O2 C1 C2 C3 -14.0(3) . . . . ?
O1 C1 C2 C3 166.44(18) . . . . ?
C1 C2 C3 S2 -78.7(2) . . . . ?
C4 S2 C3 C2 -177.66(14) . . . . ?
C3 S2 C4 C5 176.06(16) . . . . ?
S2 C4 C5 C6 -177.34(14) . . . . ?
Cd1 O4 C6 O3 7.18(19) 1_645 . . . ?
Cd1 O4 C6 C5 -171.84(15) 1_645 . . . ?
Cd1 O3 C6 O4 -7.3(2) 1_645 . . . ?
Cd1 O3 C6 C5 171.69(15) 1_645 . . . ?
C4 C5 C6 O4 119.0(2) . . . . ?
C4 C5 C6 O3 -60.1(2) . . . . ?
C8 N1 C7 N2 -0.1(3) . . . . ?
Cd1 N1 C7 N2 159.43(13) . . . . ?
C9 N2 C7 N1 0.0(2) . . . . ?
C10 N2 C7 N1 -177.10(17) . . . . ?
C7 N1 C8 C9 0.2(3) . . . . ?
Cd1 N1 C8 C9 -159.01(15) . . . . ?
N1 C8 C9 N2 -0.2(3) . . . . ?
C7 N2 C9 C8 0.1(2) . . . . ?
C10 N2 C9 C8 177.25(17) . . . . ?
C7 N2 C10 C15 -0.7(3) . . . . ?
C9 N2 C10 C15 -177.3(2) . . . . ?
C7 N2 C10 C11 177.3(2) . . . . ?
C9 N2 C10 C11 0.7(3) . . . . ?
C15 C10 C11 C12 1.1(3) . . . . ?
N2 C10 C11 C12 -176.95(19) . . . . ?
C10 C11 C12 C13 -0.9(3) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C11 C12 C13 C16 177.8(2) . . . . ?
C12 C13 C14 C15 1.7(3) . . . . ?
C16 C13 C14 C15 -176.5(2) . . . . ?
C11 C10 C15 C14 0.2(3) . . . . ?
N2 C10 C15 C14 178.14(18) . . . . ?
C13 C14 C15 C10 -1.6(3) . . . . ?
C12 C13 C16 C17 28.8(3) . . . . ?
C14 C13 C16 C17 -153.1(2) . . . . ?
C12 C13 C16 C21 -149.6(2) . . . . ?
C14 C13 C16 C21 28.6(3) . . . . ?
C21 C16 C17 C18 0.4(3) . . . . ?
C13 C16 C17 C18 -178.0(2) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C17 C18 C19 N3 179.7(2) . . . . ?
C22 N3 C19 C18 42.9(3) . . . . ?
C24 N3 C19 C18 -133.7(2) . . . . ?
C22 N3 C19 C20 -137.0(2) . . . . ?
C24 N3 C19 C20 46.4(3) . . . . ?
C18 C19 C20 C21 0.4(3) . . . . ?
N3 C19 C20 C21 -179.73(18) . . . . ?
C19 C20 C21 C16 0.0(3) . . . . ?
C17 C16 C21 C20 -0.5(3) . . . . ?
C13 C16 C21 C20 177.96(19) . . . . ?
C23 N4 C22 N3 -0.8(3) . . . . ?
Cd1 N4 C22 N3 158.79(15) 1_366 . . . ?
C24 N3 C22 N4 0.6(3) . . . . ?
C19 N3 C22 N4 -176.5(2) . . . . ?
C22 N4 C23 C24 0.6(3) . . . . ?
Cd1 N4 C23 C24 -157.82(18) 1_366 . . . ?
N4 C23 C24 N3 -0.3(3) . . . . ?
C22 N3 C24 C23 -0.2(3) . . . . ?
C19 N3 C24 C23 176.9(2) . . . . ?

_refine_diff_density_max         0.687
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.059

