# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2169017'
loop_
_audit_author_name
_audit_author_address
'Hegen Zheng'
;Nanjing University
China
;
_audit_update_record             
;
2022-04-27 deposited with the CCDC.	2022-09-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H26 Cd N6 O5'
_chemical_formula_weight         711.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.1145 3.7303 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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                   10.3016(4)
_cell_length_b                   11.3105(4)
_cell_length_c                   18.0656(6)
_cell_angle_alpha                72.101(2)
_cell_angle_beta                 89.930(2)
_cell_angle_gamma                71.389(2)
_cell_volume                     1887.33(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    9922
_cell_measurement_theta_min      56.89
_cell_measurement_theta_max      3.73

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    3.328
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32888
_diffrn_reflns_av_unetI/netI     0.0454
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.730
_diffrn_reflns_theta_max         57.124
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             7684
_reflns_number_gt                6114
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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-2018/3 (Sheldrick, 2018)'
_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)+(0.0622P)²+5.1658P] 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         7684
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1314
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.970
_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 0.70206(3) 0.38203(3) 0.54678(2) 0.03860(12) Uani 1 1 d . . . . .
O4 O 1.0901(3) 0.7991(3) 0.4088(2) 0.0473(8) Uani 1 1 d . . . . .
O3 O 1.0711(3) 0.6022(3) 0.43103(17) 0.0407(7) Uani 1 1 d . . . . .
O5 O 0.7876(3) 1.1224(3) 0.19646(18) 0.0453(8) Uani 1 1 d . . . . .
N2 N 0.5735(3) 1.2824(3) 0.16039(18) 0.0324(8) Uani 1 1 d . . . . .
H2 H 0.489772 1.305753 0.174548 0.039 Uiso 1 1 calc R U . . .
O2 O 0.4197(4) 0.7602(4) 0.4316(2) 0.0716(13) Uani 1 1 d . . . . .
N4 N 0.5673(4) 0.3556(3) 0.7820(2) 0.0391(8) Uani 1 1 d . . . . .
N1 N 0.6053(3) 1.0957(3) 0.2642(2) 0.0393(9) Uani 1 1 d . . . . .
H1 H 0.517111 1.134295 0.266156 0.047 Uiso 1 1 calc R U . . .
N6 N 0.7448(4) -0.5969(4) 1.4213(2) 0.0427(9) Uani 1 1 d . . . . .
O1 O 0.5881(4) 0.6073(3) 0.5123(2) 0.0697(13) Uani 1 1 d . . . . .
N5 N 0.8654(4) -0.5810(4) 1.3201(2) 0.0430(9) Uani 1 1 d . . . . .
C3 C 0.6384(4) 0.7809(4) 0.4168(2) 0.0258(8) Uani 1 1 d . . . . .
N3 N 0.6551(4) 0.3841(4) 0.6696(2) 0.0448(10) Uani 1 1 d . . . . .
C14 C 0.5130(4) 1.5447(3) -0.0346(2) 0.0256(8) Uani 1 1 d . . . . .
C4 C 0.7800(4) 0.7216(4) 0.4340(2) 0.0291(8) Uani 1 1 d . . . . .
H4 H 0.818049 0.636217 0.471484 0.035 Uiso 1 1 calc R U . . .
C13 C 0.6492(4) 1.5446(4) -0.0439(2) 0.0312(9) Uani 1 1 d . . . . .
H13 H 0.667722 1.603576 -0.089476 0.037 Uiso 1 1 calc R U . . .
C25 C 0.7980(4) -0.1853(4) 1.0822(2) 0.0344(9) Uani 1 1 d . . . . .
C10 C 0.6010(4) 1.3696(4) 0.0928(2) 0.0284(8) Uani 1 1 d . . . . .
C9 C 0.6661(4) 1.1634(4) 0.2065(2) 0.0307(8) Uani 1 1 d . . . . .
C22 C 0.7261(4) -0.0600(4) 1.0191(2) 0.0334(9) Uani 1 1 d . . . . .
C1 C 0.5427(4) 0.7099(4) 0.4567(2) 0.0278(8) Uani 1 1 d . . . . .
C5 C 0.8660(4) 0.7887(4) 0.3956(2) 0.0314(9) Uani 1 1 d . . . . .
C7 C 0.6689(4) 0.9708(4) 0.3207(2) 0.0307(8) Uani 1 1 d . . . . .
C2 C 1.0193(4) 0.7255(4) 0.4129(2) 0.0359(10) Uani 1 1 d . . . . .
C6 C 0.8107(4) 0.9136(4) 0.3403(2) 0.0340(9) Uani 1 1 d . . . . .
H6 H 0.869994 0.959942 0.315907 0.041 Uiso 1 1 calc R U . . .
C8 C 0.5841(4) 0.9035(4) 0.3595(2) 0.0303(8) Uani 1 1 d . . . . .
H8 H 0.487117 0.942110 0.346717 0.036 Uiso 1 1 calc R U . . .
C26 C 0.8576(5) -0.3037(4) 1.0665(2) 0.0397(10) Uani 1 1 d . . . . .
H26 H 0.857559 -0.303368 1.013872 0.048 Uiso 1 1 calc R U . . .
C34 C 0.8550(4) -0.5715(5) 1.3923(2) 0.0417(11) Uani 1 1 d . . . . .
H34 H 0.918429 -0.549526 1.419086 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6497(4) -0.0589(4) 0.9550(2) 0.0339(9) Uani 1 1 d . . . . .
H21 H 0.649274 -0.139658 0.949519 0.041 Uiso 1 1 calc R U . . .
C19 C 0.5728(4) 0.1794(4) 0.9048(2) 0.0355(9) Uani 1 1 d . . . . .
C11 C 0.7314(4) 1.3735(4) 0.0811(2) 0.0339(9) Uani 1 1 d . . . . .
H11 H 0.806271 1.317259 0.119806 0.041 Uiso 1 1 calc R U . . .
C20 C 0.5743(4) 0.0599(4) 0.8991(2) 0.0344(9) Uani 1 1 d . . . . .
H20 H 0.522573 0.058892 0.855939 0.041 Uiso 1 1 calc R U . . .
C12 C 0.7545(4) 1.4597(4) 0.0125(2) 0.0356(9) Uani 1 1 d . . . . .
H12 H 0.845777 1.459448 0.004705 0.043 Uiso 1 1 calc R U . . .
C28 C 0.9165(4) -0.4254(5) 1.2042(2) 0.0388(10) Uani 1 1 d . . . . .
C18 C 0.4881(5) 0.3091(4) 0.8456(3) 0.0405(10) Uani 1 1 d . . . . .
H18A H 0.406306 0.298760 0.823243 0.049 Uiso 1 1 calc R U . . .
H18B H 0.455278 0.376141 0.872228 0.049 Uiso 1 1 calc R U . . .
C15 C 0.5703(4) 0.3338(4) 0.7132(3) 0.0374(10) Uani 1 1 d . . . . .
H15 H 0.518288 0.287922 0.697707 0.045 Uiso 1 1 calc R U . . .
C27 C 0.9166(5) -0.4214(5) 1.1269(2) 0.0403(10) Uani 1 1 d . . . . .
H27 H 0.957752 -0.500512 1.114909 0.048 Uiso 1 1 calc R U . . .
C23 C 0.7270(5) 0.0598(5) 1.0241(3) 0.0414(10) Uani 1 1 d . . . . .
H23 H 0.780222 0.060874 1.066621 0.050 Uiso 1 1 calc R U . . .
C29 C 0.8617(5) -0.3088(5) 1.2201(2) 0.0432(11) Uani 1 1 d . . . . .
H29 H 0.863555 -0.309685 1.272832 0.052 Uiso 1 1 calc R U . . .
C24 C 0.6515(5) 0.1779(5) 0.9680(3) 0.0424(10) Uani 1 1 d . . . . .
H24 H 0.653522 0.258705 0.972704 0.051 Uiso 1 1 calc R U . . .
C30 C 0.8039(5) -0.1902(5) 1.1603(2) 0.0407(10) Uani 1 1 d . . . . .
H30 H 0.767697 -0.110983 1.172732 0.049 Uiso 1 1 calc R U . . .
C32 C 0.7541(5) -0.6128(6) 1.3012(3) 0.0522(13) Uani 1 1 d . . . . .
H32 H 0.732428 -0.625738 1.253804 0.063 Uiso 1 1 calc R U . . .
C31 C 0.9723(5) -0.5556(5) 1.2694(3) 0.0485(12) Uani 1 1 d . . . . .
H31A H 1.007683 -0.627583 1.246643 0.058 Uiso 1 1 calc R U . . .
H31B H 1.050079 -0.554941 1.301203 0.058 Uiso 1 1 calc R U . . .
C33 C 0.6819(5) -0.6218(5) 1.3644(3) 0.0509(13) Uani 1 1 d . . . . .
H33 H 0.599233 -0.642593 1.368389 0.061 Uiso 1 1 calc R U . . .
C17 C 0.7075(7) 0.4404(6) 0.7134(4) 0.075(2) Uani 1 1 d . . . . .
H17 H 0.772238 0.484746 0.697739 0.090 Uiso 1 1 calc R U . . .
C16 C 0.6537(6) 0.4236(6) 0.7824(4) 0.0677(17) Uani 1 1 d . . . . .
H16 H 0.672923 0.453698 0.823415 0.081 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 N6 2.263(4) 1_564 ?
Cd1 N3 2.276(4) . ?
Cd1 O2 2.284(4) 2_666 ?
Cd1 O1 2.319(3) . ?
Cd1 O4 2.370(3) 2_766 ?
Cd1 O3 2.442(3) 2_766 ?
Cd1 C2 2.735(4) 2_766 ?
O4 C2 1.257(5) . ?
O3 C2 1.258(5) . ?
O5 C9 1.223(5) . ?
N2 C9 1.381(5) . ?
N2 C10 1.408(5) . ?
N2 H2 0.8800 . ?
O2 C1 1.232(5) . ?
N4 C15 1.337(6) . ?
N4 C16 1.351(6) . ?
N4 C18 1.471(6) . ?
N1 C9 1.370(5) . ?
N1 C7 1.412(5) . ?
N1 H1 0.8800 . ?
N6 C34 1.327(6) . ?
N6 C33 1.361(7) . ?
O1 C1 1.230(5) . ?
N5 C34 1.342(6) . ?
N5 C32 1.378(6) . ?
N5 C31 1.474(5) . ?
C3 C4 1.387(5) . ?
C3 C8 1.389(5) . ?
C3 C1 1.511(5) . ?
N3 C15 1.321(5) . ?
N3 C17 1.361(8) . ?
C14 C13 1.412(5) . ?
C14 C14 1.432(7) 2_685 ?
C14 C10 1.440(5) 2_685 ?
C4 C5 1.395(5) . ?
C4 H4 0.9500 . ?
C13 C12 1.369(5) . ?
C13 H13 0.9500 . ?
C25 C30 1.396(6) . ?
C25 C26 1.399(6) . ?
C25 C22 1.482(6) . ?
C10 C11 1.372(6) . ?
C22 C23 1.389(6) . ?
C22 C21 1.396(6) . ?
C5 C6 1.392(5) . ?
C5 C2 1.499(5) . ?
C7 C6 1.391(5) . ?
C7 C8 1.389(5) . ?
C6 H6 0.9500 . ?
C8 H8 0.9500 . ?
C26 C27 1.387(6) . ?
C26 H26 0.9500 . ?
C34 H34 0.9500 . ?
C21 C20 1.388(6) . ?
C21 H21 0.9500 . ?
C19 C20 1.383(6) . ?
C19 C24 1.394(6) . ?
C19 C18 1.509(6) . ?
C11 C12 1.396(5) . ?
C11 H11 0.9500 . ?
C20 H20 0.9500 . ?
C12 H12 0.9500 . ?
C28 C29 1.378(7) . ?
C28 C27 1.384(6) . ?
C28 C31 1.510(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C15 H15 0.9500 . ?
C27 H27 0.9500 . ?
C23 C24 1.386(6) . ?
C23 H23 0.9500 . ?
C29 C30 1.386(6) . ?
C29 H29 0.9500 . ?
C24 H24 0.9500 . ?
C30 H30 0.9500 . ?
C32 C33 1.358(7) . ?
C32 H32 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C33 H33 0.9500 . ?
C17 C16 1.348(9) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?

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
N6 Cd1 N3 173.94(14) 1_564 . ?
N6 Cd1 O2 101.05(15) 1_564 2_666 ?
N3 Cd1 O2 83.62(15) . 2_666 ?
N6 Cd1 O1 90.51(14) 1_564 . ?
N3 Cd1 O1 83.76(14) . . ?
O2 Cd1 O1 120.33(14) 2_666 . ?
N6 Cd1 O4 90.07(12) 1_564 2_766 ?
N3 Cd1 O4 93.82(13) . 2_766 ?
O2 Cd1 O4 89.97(13) 2_666 2_766 ?
O1 Cd1 O4 148.93(13) . 2_766 ?
N6 Cd1 O3 87.25(12) 1_564 2_766 ?
N3 Cd1 O3 91.21(13) . 2_766 ?
O2 Cd1 O3 143.93(11) 2_666 2_766 ?
O1 Cd1 O3 94.34(12) . 2_766 ?
O4 Cd1 O3 54.66(10) 2_766 2_766 ?
N6 Cd1 C2 87.54(12) 1_564 2_766 ?
N3 Cd1 C2 93.79(13) . 2_766 ?
O2 Cd1 C2 117.15(13) 2_666 2_766 ?
O1 Cd1 C2 121.72(14) . 2_766 ?
O4 Cd1 C2 27.31(12) 2_766 2_766 ?
O3 Cd1 C2 27.38(12) 2_766 2_766 ?
C2 O4 Cd1 92.7(2) . 2_766 ?
C2 O3 Cd1 89.4(3) . 2_766 ?
C9 N2 C10 125.9(3) . . ?
C9 N2 H2 117.1 . . ?
C10 N2 H2 117.1 . . ?
C1 O2 Cd1 115.5(3) . 2_666 ?
C15 N4 C16 107.0(4) . . ?
C15 N4 C18 125.8(4) . . ?
C16 N4 C18 127.1(4) . . ?
C9 N1 C7 127.1(3) . . ?
C9 N1 H1 116.5 . . ?
C7 N1 H1 116.5 . . ?
C34 N6 C33 105.6(4) . . ?
C34 N6 Cd1 123.2(3) . 1_546 ?
C33 N6 Cd1 130.8(3) . 1_546 ?
C1 O1 Cd1 144.1(4) . . ?
C34 N5 C32 107.1(4) . . ?
C34 N5 C31 126.1(4) . . ?
C32 N5 C31 126.7(4) . . ?
C4 C3 C8 119.8(3) . . ?
C4 C3 C1 120.5(3) . . ?
C8 C3 C1 119.6(3) . . ?
C15 N3 C17 105.2(4) . . ?
C15 N3 Cd1 128.0(3) . . ?
C17 N3 Cd1 126.8(3) . . ?
C13 C14 C14 119.1(4) . 2_685 ?
C13 C14 C10 122.3(3) . 2_685 ?
C14 C14 C10 118.6(4) 2_685 2_685 ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C30 C25 C26 117.5(4) . . ?
C30 C25 C22 120.8(4) . . ?
C26 C25 C22 121.7(4) . . ?
C11 C10 N2 122.1(3) . . ?
C11 C10 C14 120.1(3) . 2_685 ?
N2 C10 C14 117.8(3) . 2_685 ?
O5 C9 N1 123.8(3) . . ?
O5 C9 N2 124.1(4) . . ?
N1 C9 N2 112.1(3) . . ?
C23 C22 C21 118.2(4) . . ?
C23 C22 C25 121.0(4) . . ?
C21 C22 C25 120.7(4) . . ?
O1 C1 O2 122.7(4) . . ?
O1 C1 C3 120.2(4) . . ?
O2 C1 C3 117.1(3) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 C2 119.5(3) . . ?
C4 C5 C2 120.0(3) . . ?
C6 C7 C8 118.9(3) . . ?
C6 C7 N1 123.5(4) . . ?
C8 C7 N1 117.7(3) . . ?
O3 C2 O4 123.1(4) . . ?
O3 C2 C5 118.9(4) . . ?
O4 C2 C5 118.0(4) . . ?
O3 C2 Cd1 63.2(2) . 2_766 ?
O4 C2 Cd1 59.9(2) . 2_766 ?
C5 C2 Cd1 175.9(3) . 2_766 ?
C7 C6 C5 120.1(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C3 C8 C7 121.3(3) . . ?
C3 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C27 C26 C25 120.8(4) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
N6 C34 N5 111.3(4) . . ?
N6 C34 H34 124.4 . . ?
N5 C34 H34 124.4 . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C20 C19 C24 118.0(4) . . ?
C20 C19 C18 122.0(4) . . ?
C24 C19 C18 120.0(4) . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C19 C20 C21 121.6(4) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C13 C12 C11 121.8(4) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C29 C28 C27 118.5(4) . . ?
C29 C28 C31 121.1(4) . . ?
C27 C28 C31 120.3(5) . . ?
N4 C18 C19 112.0(3) . . ?
N4 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
N4 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N3 C15 N4 111.4(4) . . ?
N3 C15 H15 124.3 . . ?
N4 C15 H15 124.3 . . ?
C28 C27 C26 121.0(4) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C22 C23 C24 121.1(4) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C28 C29 C30 121.0(4) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C23 C24 C19 120.8(4) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C29 C30 C25 121.1(4) . . ?
C29 C30 H30 119.5 . . ?
C25 C30 H30 119.5 . . ?
C33 C32 N5 105.7(4) . . ?
C33 C32 H32 127.2 . . ?
N5 C32 H32 127.2 . . ?
N5 C31 C28 111.4(4) . . ?
N5 C31 H31A 109.3 . . ?
C28 C31 H31A 109.3 . . ?
N5 C31 H31B 109.3 . . ?
C28 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C32 C33 N6 110.3(4) . . ?
C32 C33 H33 124.8 . . ?
N6 C33 H33 124.8 . . ?
C16 C17 N3 109.7(5) . . ?
C16 C17 H17 125.1 . . ?
N3 C17 H17 125.1 . . ?
C17 C16 N4 106.7(5) . . ?
C17 C16 H16 126.6 . . ?
N4 C16 H16 126.6 . . ?

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 C3 C4 C5 2.6(6) . . . . ?
C1 C3 C4 C5 179.2(4) . . . . ?
C14 C14 C13 C12 0.2(7) 2_685 . . . ?
C10 C14 C13 C12 -178.9(4) 2_685 . . . ?
C9 N2 C10 C11 -25.7(6) . . . . ?
C9 N2 C10 C14 153.5(4) . . . 2_685 ?
C7 N1 C9 O5 0.0(7) . . . . ?
C7 N1 C9 N2 179.2(4) . . . . ?
C10 N2 C9 O5 4.5(7) . . . . ?
C10 N2 C9 N1 -174.7(4) . . . . ?
C30 C25 C22 C23 34.5(6) . . . . ?
C26 C25 C22 C23 -148.0(4) . . . . ?
C30 C25 C22 C21 -142.1(4) . . . . ?
C26 C25 C22 C21 35.3(6) . . . . ?
Cd1 O1 C1 O2 100.8(6) . . . . ?
Cd1 O1 C1 C3 -80.0(7) . . . . ?
Cd1 O2 C1 O1 -26.1(6) 2_666 . . . ?
Cd1 O2 C1 C3 154.7(3) 2_666 . . . ?
C4 C3 C1 O1 10.0(6) . . . . ?
C8 C3 C1 O1 -173.3(4) . . . . ?
C4 C3 C1 O2 -170.7(4) . . . . ?
C8 C3 C1 O2 5.9(6) . . . . ?
C3 C4 C5 C6 -0.2(6) . . . . ?
C3 C4 C5 C2 -179.5(4) . . . . ?
C9 N1 C7 C6 18.8(7) . . . . ?
C9 N1 C7 C8 -162.5(4) . . . . ?
Cd1 O3 C2 O4 3.9(4) 2_766 . . . ?
Cd1 O3 C2 C5 -176.0(3) 2_766 . . . ?
Cd1 O4 C2 O3 -4.0(4) 2_766 . . . ?
Cd1 O4 C2 C5 175.9(3) 2_766 . . . ?
C6 C5 C2 O3 -147.2(4) . . . . ?
C4 C5 C2 O3 32.1(6) . . . . ?
C6 C5 C2 O4 33.0(6) . . . . ?
C4 C5 C2 O4 -147.8(4) . . . . ?
C8 C7 C6 C5 2.6(6) . . . . ?
N1 C7 C6 C5 -178.6(4) . . . . ?
C4 C5 C6 C7 -2.4(7) . . . . ?
C2 C5 C6 C7 176.8(4) . . . . ?
C4 C3 C8 C7 -2.3(6) . . . . ?
C1 C3 C8 C7 -179.0(4) . . . . ?
C6 C7 C8 C3 -0.3(6) . . . . ?
N1 C7 C8 C3 -179.1(4) . . . . ?
C30 C25 C26 C27 1.7(7) . . . . ?
C22 C25 C26 C27 -175.8(4) . . . . ?
C33 N6 C34 N5 -0.8(5) . . . . ?
Cd1 N6 C34 N5 171.9(3) 1_546 . . . ?
C32 N5 C34 N6 0.8(5) . . . . ?
C31 N5 C34 N6 178.1(4) . . . . ?
C23 C22 C21 C20 -1.6(6) . . . . ?
C25 C22 C21 C20 175.1(4) . . . . ?
N2 C10 C11 C12 178.7(4) . . . . ?
C14 C10 C11 C12 -0.5(6) 2_685 . . . ?
C24 C19 C20 C21 1.1(6) . . . . ?
C18 C19 C20 C21 -178.3(4) . . . . ?
C22 C21 C20 C19 0.3(6) . . . . ?
C14 C13 C12 C11 -1.5(7) . . . . ?
C10 C11 C12 C13 1.6(7) . . . . ?
C15 N4 C18 C19 93.8(5) . . . . ?
C16 N4 C18 C19 -83.6(6) . . . . ?
C20 C19 C18 N4 -92.3(5) . . . . ?
C24 C19 C18 N4 88.4(5) . . . . ?
C17 N3 C15 N4 0.0(5) . . . . ?
Cd1 N3 C15 N4 -179.0(3) . . . . ?
C16 N4 C15 N3 0.2(5) . . . . ?
C18 N4 C15 N3 -177.7(4) . . . . ?
C29 C28 C27 C26 -2.8(7) . . . . ?
C31 C28 C27 C26 175.7(4) . . . . ?
C25 C26 C27 C28 0.9(7) . . . . ?
C21 C22 C23 C24 1.5(6) . . . . ?
C25 C22 C23 C24 -175.2(4) . . . . ?
C27 C28 C29 C30 2.0(7) . . . . ?
C31 C28 C29 C30 -176.5(4) . . . . ?
C22 C23 C24 C19 -0.2(7) . . . . ?
C20 C19 C24 C23 -1.1(7) . . . . ?
C18 C19 C24 C23 178.2(4) . . . . ?
C28 C29 C30 C25 0.7(7) . . . . ?
C26 C25 C30 C29 -2.5(6) . . . . ?
C22 C25 C30 C29 175.0(4) . . . . ?
C34 N5 C32 C33 -0.4(6) . . . . ?
C31 N5 C32 C33 -177.7(5) . . . . ?
C34 N5 C31 C28 -105.2(5) . . . . ?
C32 N5 C31 C28 71.6(7) . . . . ?
C29 C28 C31 N5 59.4(6) . . . . ?
C27 C28 C31 N5 -119.0(5) . . . . ?
N5 C32 C33 N6 -0.1(6) . . . . ?
C34 N6 C33 C32 0.5(6) . . . . ?
Cd1 N6 C33 C32 -171.4(3) 1_546 . . . ?
C15 N3 C17 C16 -0.2(7) . . . . ?
Cd1 N3 C17 C16 178.8(4) . . . . ?
N3 C17 C16 N4 0.3(8) . . . . ?
C15 N4 C16 C17 -0.3(7) . . . . ?
C18 N4 C16 C17 177.5(5) . . . . ?

_refine_diff_density_max         1.444
_refine_diff_density_min         -1.838
_refine_diff_density_rms         0.097




