# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
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#######################################################################

data_BD6CDTSA_a
_database_code_depnum_ccdc_archive 'CCDC 1847363'
_audit_update_record             
;
2018-06-05 deposited with the CCDC.
2018-06-25 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            'C34 H30 Cd N2 O6 S2'
_chemical_formula_weight         739.13

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      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                   7.7317(3)
_cell_length_b                   17.7115(8)
_cell_length_c                   23.3846(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.182(2)
_cell_angle_gamma                90
_cell_volume                     3161.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9666
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.99

_exptl_crystal_description       needle-shaped
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_F_000             1508
_exptl_transmission_factor_min   0.742
_exptl_transmission_factor_max   0.842
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.024
_exptl_absorpt_coefficient_mu    0.872
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47174
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.106
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6201
_reflns_number_gt                5517
_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'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (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)+(0.0258P)²+2.2339P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6201
_refine_ls_number_parameters     416
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0639
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
Cd01 Cd 0.02886(2) 0.85033(2) 0.50986(2) 0.03187(6) Uani 1 1 d . . . . .
S002 S 0.18814(8) 0.69832(4) 0.80071(3) 0.03751(14) Uani 1 1 d . . . . .
S003 S 0.12182(8) 0.73913(4) 0.71818(3) 0.03749(14) Uani 1 1 d . . . . .
O4 O 0.3468(2) 0.65873(10) 0.90998(7) 0.0405(4) Uani 1 1 d . . . . .
O5 O 0.5660(2) 0.57885(10) 0.92729(7) 0.0381(4) Uani 1 1 d . . . . .
O6 O -0.1716(3) 0.94372(12) 0.52320(10) 0.0429(4) Uani 1 1 d . . . . .
O2 O -0.1421(3) 0.76224(11) 0.54419(7) 0.0507(5) Uani 1 1 d . . . . .
O1 O 0.2536(2) 0.93228(10) 0.55649(8) 0.0447(4) Uani 1 1 d . . . . .
N1 N 0.2479(3) 0.76867(12) 0.49366(9) 0.0364(5) Uani 1 1 d . . . . .
N2 N 0.4788(3) 0.94811(14) 0.62974(10) 0.0479(6) Uani 1 1 d . . . . .
C34 C 0.4335(3) 0.60555(13) 0.89446(9) 0.0278(5) Uani 1 1 d . . . . .
C22 C -0.1844(3) 0.73206(13) 0.63977(9) 0.0291(5) Uani 1 1 d . . . . .
O3 O 0.0327(3) 0.81452(13) 0.61484(8) 0.0636(6) Uani 1 1 d . . . . .
C33 C 0.3794(3) 0.56968(12) 0.83636(9) 0.0269(5) Uani 1 1 d . . . . .
C28 C 0.2659(3) 0.60475(13) 0.79128(9) 0.0282(5) Uani 1 1 d . . . . .
C27 C -0.1013(3) 0.71182(13) 0.69532(9) 0.0293(5) Uani 1 1 d . . . . .
C21 C -0.0906(3) 0.77269(13) 0.59713(10) 0.0334(5) Uani 1 1 d . . . . .
C32 C 0.4392(3) 0.49716(14) 0.82743(11) 0.0377(6) Uani 1 1 d . . . . .
H32 H 0.515764 0.473830 0.856853 0.045 Uiso 1 1 calc R U . . .
C8 C 0.9067(3) 0.57840(15) 0.41362(10) 0.0390(6) Uani 1 1 d . . . . .
C3 C 0.5052(3) 0.67053(14) 0.46476(11) 0.0383(6) Uani 1 1 d . . . . .
C13 C 1.0383(3) 0.60219(14) 0.38104(10) 0.0352(5) Uani 1 1 d . . . . .
C23 C -0.3594(3) 0.71380(15) 0.62298(11) 0.0401(6) Uani 1 1 d . . . . .
H23 H -0.415535 0.727560 0.586295 0.048 Uiso 1 1 calc R U . . .
C29 C 0.2167(3) 0.56603(15) 0.73981(10) 0.0380(6) Uani 1 1 d . . . . .
H29 H 0.142004 0.588996 0.709711 0.046 Uiso 1 1 calc R U . . .
C12 C 1.1624(3) 0.54864(15) 0.36716(10) 0.0400(6) Uani 1 1 d . . . . .
C1 C 0.3830(3) 0.79323(15) 0.46880(12) 0.0439(6) Uani 1 1 d . . . . .
H1 H 0.389594 0.844590 0.461164 0.053 Uiso 1 1 calc R U . . .
C26 C -0.1944(3) 0.67018(15) 0.73075(11) 0.0405(6) Uani 1 1 d . . . . .
H26 H -0.138374 0.653766 0.766763 0.049 Uiso 1 1 calc R U . . .
C18 C 0.3456(3) 0.91077(16) 0.60163(12) 0.0442(6) Uani 1 1 d . . . . .
H18 H 0.318107 0.864558 0.616802 0.053 Uiso 1 1 calc R U . . .
C25 C -0.3685(4) 0.65303(17) 0.71303(12) 0.0502(7) Uani 1 1 d . . . . .
H25 H -0.429467 0.625970 0.737477 0.060 Uiso 1 1 calc R U . . .
C2 C 0.5110(3) 0.74733(15) 0.45408(11) 0.0423(6) Uani 1 1 d . . . . .
H2 H 0.601395 0.767525 0.437006 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3880(4) 0.45912(16) 0.77631(12) 0.0467(6) Uani 1 1 d . . . . .
H31 H 0.428201 0.410413 0.771431 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2432(3) 0.69511(15) 0.50393(12) 0.0428(6) Uani 1 1 d . . . . .
H5 H 0.151661 0.676292 0.521127 0.051 Uiso 1 1 calc R U . . .
C14 C 1.0518(4) 0.67721(17) 0.36196(12) 0.0482(7) Uani 1 1 d . . . . .
H14 H 0.972434 0.713322 0.370519 0.058 Uiso 1 1 calc R U . . .
C7 C 0.7772(3) 0.63158(16) 0.42905(12) 0.0443(6) Uani 1 1 d . . . . .
H7 H 0.799446 0.682368 0.423195 0.053 Uiso 1 1 calc R U . . .
C11 C 1.1555(4) 0.47405(17) 0.38599(13) 0.0538(7) Uani 1 1 d . . . . .
H11 H 1.237096 0.439171 0.377108 0.065 Uiso 1 1 calc R U . . .
C4 C 0.3663(4) 0.64554(15) 0.49050(13) 0.0466(6) Uani 1 1 d . . . . .
H4 H 0.356614 0.594496 0.498752 0.056 Uiso 1 1 calc R U . . .
C24 C -0.4523(3) 0.67541(18) 0.65988(12) 0.0495(7) Uani 1 1 d . . . . .
H24 H -0.570654 0.664973 0.648536 0.059 Uiso 1 1 calc R U . . .
C30 C 0.2769(4) 0.49394(16) 0.73250(12) 0.0472(7) Uani 1 1 d . . . . .
H30 H 0.241994 0.468726 0.697690 0.057 Uiso 1 1 calc R U . . .
C9 C 0.9074(4) 0.50369(16) 0.43058(14) 0.0559(8) Uani 1 1 d . . . . .
H9 H 0.822538 0.487173 0.451758 0.067 Uiso 1 1 calc R U . . .
C17 C 1.2925(4) 0.57262(18) 0.33514(13) 0.0538(7) Uani 1 1 d . . . . .
H17 H 1.373851 0.537873 0.325860 0.065 Uiso 1 1 calc R U . . .
C6 C 0.6344(4) 0.61678(16) 0.45002(13) 0.0502(7) Uani 1 1 d . . . . .
H6 H 0.612271 0.566091 0.456307 0.060 Uiso 1 1 calc R U . . .
C15 C 1.1790(4) 0.69710(19) 0.33136(15) 0.0657(9) Uani 1 1 d . . . . .
H15 H 1.185055 0.746832 0.319082 0.079 Uiso 1 1 calc R U . . .
C19 C 0.5292(4) 1.02060(18) 0.60906(16) 0.0629(9) Uani 1 1 d . . . . .
H19A H 0.498114 1.022659 0.567666 0.094 Uiso 1 1 calc R U . . .
H19B H 0.653443 1.027167 0.619590 0.094 Uiso 1 1 calc R U . . .
H19C H 0.469420 1.060057 0.626187 0.094 Uiso 1 1 calc R U . . .
C10 C 1.0312(5) 0.45219(18) 0.41697(14) 0.0632(9) Uani 1 1 d . . . . .
H10 H 1.027979 0.402389 0.429354 0.076 Uiso 1 1 calc R U . . .
C16 C 1.3012(4) 0.6450(2) 0.31774(15) 0.0662(9) Uani 1 1 d . . . . .
H16 H 1.388042 0.659999 0.296841 0.079 Uiso 1 1 calc R U . . .
C20 C 0.5772(4) 0.9188(2) 0.68367(16) 0.0824(12) Uani 1 1 d . . . . .
H20A H 0.521329 0.873861 0.694742 0.124 Uiso 1 1 calc R U . . .
H20B H 0.580186 0.956073 0.713593 0.124 Uiso 1 1 calc R U . . .
H20C H 0.694586 0.907073 0.678124 0.124 Uiso 1 1 calc R U . . .
H6A H -0.133(4) 0.975(2) 0.5413(15) 0.056(11) Uiso 1 1 d . . . . .
H6B H -0.218(5) 0.965(2) 0.4943(18) 0.096(15) Uiso 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
Cd01 O2 2.2726(18) . ?
Cd01 N1 2.304(2) . ?
Cd01 O6 2.322(2) . ?
Cd01 O5 2.3580(16) 4_575 ?
Cd01 O1 2.3896(17) . ?
Cd01 O3 2.5313(19) . ?
Cd01 O4 2.5324(16) 4_575 ?
S002 C28 1.788(2) . ?
S002 S003 2.0481(8) . ?
S003 C27 1.789(2) . ?
O4 C34 1.243(3) . ?
O5 C34 1.269(3) . ?
O6 H6A 0.73(3) . ?
O6 H6B 0.80(4) . ?
O2 C21 1.252(3) . ?
O1 C18 1.235(3) . ?
N1 C5 1.326(3) . ?
N1 C1 1.346(3) . ?
N2 C18 1.310(3) . ?
N2 C19 1.447(4) . ?
N2 C20 1.460(4) . ?
C34 C33 1.498(3) . ?
C22 C23 1.386(3) . ?
C22 C27 1.401(3) . ?
C22 C21 1.506(3) . ?
O3 C21 1.226(3) . ?
C33 C32 1.392(3) . ?
C33 C28 1.404(3) . ?
C28 C29 1.385(3) . ?
C27 C26 1.392(3) . ?
C32 C31 1.374(3) . ?
C32 H32 0.9300 . ?
C8 C9 1.381(4) . ?
C8 C13 1.429(3) . ?
C8 C7 1.461(4) . ?
C3 C4 1.385(4) . ?
C3 C2 1.385(4) . ?
C3 C6 1.461(4) . ?
C13 C14 1.411(4) . ?
C13 C12 1.423(3) . ?
C23 C24 1.386(4) . ?
C23 H23 0.9300 . ?
C29 C30 1.379(4) . ?
C29 H29 0.9300 . ?
C12 C11 1.396(4) . ?
C12 C17 1.412(4) . ?
C1 C2 1.367(4) . ?
C1 H1 0.9300 . ?
C26 C25 1.378(4) . ?
C26 H26 0.9300 . ?
C18 H18 0.9300 . ?
C25 C24 1.366(4) . ?
C25 H25 0.9300 . ?
C2 H2 0.9300 . ?
C31 C30 1.374(4) . ?
C31 H31 0.9300 . ?
C5 C4 1.367(4) . ?
C5 H5 0.9300 . ?
C14 C15 1.352(4) . ?
C14 H14 0.9300 . ?
C7 C6 1.304(4) . ?
C7 H7 0.9300 . ?
C11 C10 1.349(4) . ?
C11 H11 0.9300 . ?
C4 H4 0.9300 . ?
C24 H24 0.9300 . ?
C30 H30 0.9300 . ?
C9 C10 1.395(4) . ?
C9 H9 0.9300 . ?
C17 C16 1.350(4) . ?
C17 H17 0.9300 . ?
C6 H6 0.9300 . ?
C15 C16 1.393(5) . ?
C15 H15 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C10 H10 0.9300 . ?
C16 H16 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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 Cd01 N1 96.39(7) . . ?
O2 Cd01 O6 90.18(8) . . ?
N1 Cd01 O6 173.40(7) . . ?
O2 Cd01 O5 143.91(6) . 4_575 ?
N1 Cd01 O5 90.61(6) . 4_575 ?
O6 Cd01 O5 84.38(7) . 4_575 ?
O2 Cd01 O1 132.63(6) . . ?
N1 Cd01 O1 87.50(7) . . ?
O6 Cd01 O1 87.61(7) . . ?
O5 Cd01 O1 82.88(6) 4_575 . ?
O2 Cd01 O3 53.33(6) . . ?
N1 Cd01 O3 96.14(8) . . ?
O6 Cd01 O3 87.30(8) . . ?
O5 Cd01 O3 160.62(6) 4_575 . ?
O1 Cd01 O3 79.30(6) . . ?
O2 Cd01 O4 90.76(6) . 4_575 ?
N1 Cd01 O4 97.10(7) . 4_575 ?
O6 Cd01 O4 83.35(7) . 4_575 ?
O5 Cd01 O4 53.20(5) 4_575 4_575 ?
O1 Cd01 O4 135.73(6) . 4_575 ?
O3 Cd01 O4 142.88(6) . 4_575 ?
C28 S002 S003 104.44(8) . . ?
C27 S003 S002 105.70(8) . . ?
C34 O4 Cd01 88.56(13) . 4_676 ?
C34 O5 Cd01 96.03(13) . 4_676 ?
Cd01 O6 H6A 113(3) . . ?
Cd01 O6 H6B 115(3) . . ?
H6A O6 H6B 103(4) . . ?
C21 O2 Cd01 97.86(15) . . ?
C18 O1 Cd01 118.70(17) . . ?
C5 N1 C1 116.2(2) . . ?
C5 N1 Cd01 123.02(16) . . ?
C1 N1 Cd01 120.63(17) . . ?
C18 N2 C19 120.8(3) . . ?
C18 N2 C20 120.9(3) . . ?
C19 N2 C20 118.3(3) . . ?
O4 C34 O5 121.8(2) . . ?
O4 C34 C33 120.0(2) . . ?
O5 C34 C33 118.2(2) . . ?
C23 C22 C27 119.1(2) . . ?
C23 C22 C21 118.4(2) . . ?
C27 C22 C21 122.6(2) . . ?
C21 O3 Cd01 86.31(15) . . ?
C32 C33 C28 118.6(2) . . ?
C32 C33 C34 118.4(2) . . ?
C28 C33 C34 123.0(2) . . ?
C29 C28 C33 119.0(2) . . ?
C29 C28 S002 121.01(18) . . ?
C33 C28 S002 119.96(16) . . ?
C26 C27 C22 118.9(2) . . ?
C26 C27 S003 122.05(18) . . ?
C22 C27 S003 119.05(16) . . ?
O3 C21 O2 122.1(2) . . ?
O3 C21 C22 119.7(2) . . ?
O2 C21 C22 118.2(2) . . ?
C31 C32 C33 121.8(2) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C9 C8 C13 117.7(2) . . ?
C9 C8 C7 121.2(2) . . ?
C13 C8 C7 121.1(2) . . ?
C4 C3 C2 116.2(2) . . ?
C4 C3 C6 120.1(2) . . ?
C2 C3 C6 123.7(2) . . ?
C14 C13 C12 118.0(2) . . ?
C14 C13 C8 122.8(2) . . ?
C12 C13 C8 119.3(2) . . ?
C22 C23 C24 121.2(2) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C30 C29 C28 121.0(2) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C11 C12 C17 121.2(3) . . ?
C11 C12 C13 119.8(2) . . ?
C17 C12 C13 118.9(3) . . ?
N1 C1 C2 124.0(2) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C25 C26 C27 120.7(2) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 H26 119.6 . . ?
O1 C18 N2 124.9(3) . . ?
O1 C18 H18 117.5 . . ?
N2 C18 H18 117.5 . . ?
C24 C25 C26 120.6(2) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C1 C2 C3 119.5(2) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C30 C31 C32 119.2(2) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
N1 C5 C4 123.3(2) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C15 C14 C13 120.6(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C6 C7 C8 128.1(3) . . ?
C6 C7 H7 115.9 . . ?
C8 C7 H7 115.9 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C25 C24 C23 119.4(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C31 C30 C29 120.4(2) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C8 C9 C10 122.2(3) . . ?
C8 C9 H9 118.9 . . ?
C10 C9 H9 118.9 . . ?
C16 C17 C12 121.3(3) . . ?
C16 C17 H17 119.4 . . ?
C12 C17 H17 119.4 . . ?
C7 C6 C3 127.6(3) . . ?
C7 C6 H6 116.2 . . ?
C3 C6 H6 116.2 . . ?
C14 C15 C16 121.7(3) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 H15 119.1 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_refine_diff_density_max         0.310
_refine_diff_density_min         -0.407
_refine_diff_density_rms         0.053



