# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 2026925'
loop_
_audit_author_name
_audit_author_address
xc
;Jilin university
China
;
_audit_update_record             
;
2022-04-22 deposited with the CCDC.	2022-05-09 downloaded from the CCDC.
;
_audit_creation_date             2022-03-29
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H21 Cd N4 O7, C2 H8 N'
_chemical_formula_sum            'C30 H29 Cd N5 O7'
_chemical_formula_weight         683.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 -0.8080 1.2020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   15.7153(5)
_cell_length_b                   7.5751(3)
_cell_length_c                   31.3260(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.0710(10)
_cell_angle_gamma                90
_cell_volume                     3349.76(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.276
_cell_measurement_theta_min      2.986
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            42668
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.299
_diffrn_reflns_theta_min         2.896
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6863
_reflns_number_total             8297
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       process-auto
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         8297
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²+3.2296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1140
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(N4) \\sim Ueq: with sigma of 0.004 and sigma for terminal atoms of 0.008
3.a Secondary CH2 refined with riding coordinates:
 N5(H5A,H5B)
3.b Me refined with riding coordinates:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C18(H18)
3.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.37865(2) 0.19319(3) 0.33930(2) 0.03674(8) Uani 1 1 d . . . . .
O1 O 0.34872(16) 0.3304(3) 0.26640(8) 0.0502(5) Uani 1 1 d . . . . .
O2 O 0.25147(17) 0.1228(3) 0.26638(7) 0.0471(5) Uani 1 1 d . . . . .
O3 O -0.47152(18) -0.1712(4) -0.09005(11) 0.0721(8) Uani 1 1 d . . . . .
O4 O -0.48261(18) -0.0965(5) -0.15928(10) 0.0779(9) Uani 1 1 d . . . . .
O5 O 0.32201(17) 0.6763(4) -0.11782(9) 0.0590(7) Uani 1 1 d . . . . .
O6 O 0.23733(19) 0.4991(4) -0.17753(9) 0.0604(6) Uani 1 1 d . . . . .
O7 O 0.3567(2) -0.0986(3) 0.35604(9) 0.0676(7) Uani 1 1 d . . . . .
N1 N 0.10594(16) 0.3576(3) 0.01728(8) 0.0344(5) Uani 1 1 d . . . . .
N2 N -0.02249(16) 0.2116(3) 0.02233(8) 0.0355(5) Uani 1 1 d . . . . .
N3 N -0.02576(16) 0.2639(3) -0.05304(8) 0.0350(5) Uani 1 1 d . . . . .
N4 N 0.4601(4) -0.2906(6) 0.40707(19) 0.1075(16) Uani 1 1 d . U . . .
C1 C 0.2070(2) 0.3531(4) 0.11640(10) 0.0392(6) Uani 1 1 d . . . . .
H1 H 0.233017 0.408940 0.098454 0.047 Uiso 1 1 calc R . . . .
C2 C 0.2596(2) 0.3379(4) 0.16550(10) 0.0410(6) Uani 1 1 d . . . . .
H2 H 0.320666 0.383856 0.180305 0.049 Uiso 1 1 calc R . . . .
C3 C 0.2208(2) 0.2542(4) 0.19220(9) 0.0352(6) Uani 1 1 d . . . . .
C4 C 0.1291(2) 0.1886(4) 0.16993(11) 0.0436(7) Uani 1 1 d . . . . .
H4 H 0.102673 0.134088 0.187906 0.052 Uiso 1 1 calc R . . . .
C5 C 0.0766(2) 0.2037(4) 0.12132(11) 0.0443(7) Uani 1 1 d . . . . .
H5 H 0.015222 0.159508 0.106717 0.053 Uiso 1 1 calc R . . . .
C6 C 0.11568(19) 0.2849(4) 0.09422(9) 0.0341(6) Uani 1 1 d . . . . .
C7 C -0.3042(2) 0.0667(5) -0.11861(11) 0.0483(7) Uani 1 1 d . . . . .
H7 H -0.340113 0.076104 -0.151317 0.058 Uiso 1 1 calc R . . . .
C8 C -0.3406(2) -0.0214(4) -0.09165(11) 0.0433(7) Uani 1 1 d . . . . .
C9 C -0.2879(2) -0.0308(5) -0.04304(12) 0.0500(8) Uani 1 1 d . . . . .
H9 H -0.312582 -0.088553 -0.024742 0.060 Uiso 1 1 calc R . . . .
C10 C -0.1986(2) 0.0448(4) -0.02115(11) 0.0445(7) Uani 1 1 d . . . . .
H10 H -0.163629 0.037748 0.011664 0.053 Uiso 1 1 calc R . . . .
C11 C -0.16160(19) 0.1313(4) -0.04842(10) 0.0338(5) Uani 1 1 d . . . . .
C12 C -0.2146(2) 0.1412(4) -0.09726(11) 0.0427(7) Uani 1 1 d . . . . .
H12 H -0.190011 0.197841 -0.115729 0.051 Uiso 1 1 calc R . . . .
C13 C 0.1279(2) 0.3944(5) -0.13035(11) 0.0470(7) Uani 1 1 d . . . . .
H13 H 0.107787 0.355742 -0.161463 0.056 Uiso 1 1 calc R . . . .
C14 C 0.2059(2) 0.5031(4) -0.10994(10) 0.0386(6) Uani 1 1 d . . . . .
C15 C 0.2349(2) 0.5614(5) -0.06354(11) 0.0485(8) Uani 1 1 d . . . . .
H15 H 0.286149 0.637836 -0.049887 0.058 Uiso 1 1 calc R . . . .
C16 C 0.1877(2) 0.5061(5) -0.03758(11) 0.0476(8) Uani 1 1 d . . . . .
H16 H 0.208902 0.542155 -0.006188 0.057 Uiso 1 1 calc R . . . .
C17 C 0.10905(19) 0.3973(4) -0.05804(9) 0.0350(6) Uani 1 1 d . . . . .
C18 C 0.0793(2) 0.3427(4) -0.10479(11) 0.0448(7) Uani 1 1 d . . . . .
H18 H 0.026226 0.270715 -0.119029 0.054 Uiso 1 1 calc R . . . .
C19 C 0.06296(18) 0.2861(3) 0.04172(9) 0.0323(5) Uani 1 1 d . . . . .
C20 C -0.06510(19) 0.2072(3) -0.02516(10) 0.0328(5) Uani 1 1 d . . . . .
C21 C 0.05973(19) 0.3374(3) -0.02977(9) 0.0322(5) Uani 1 1 d . . . . .
C22 C 0.2774(2) 0.2350(4) 0.24486(10) 0.0366(6) Uani 1 1 d . . . . .
C23 C -0.4377(2) -0.1046(5) -0.11501(14) 0.0518(8) Uani 1 1 d . . . . .
C24 C 0.2588(2) 0.5611(4) -0.13780(11) 0.0425(6) Uani 1 1 d . . . . .
C25 C 0.3948(4) -0.1625(6) 0.39625(18) 0.0857(16) Uani 1 1 d . . . . .
C26 C 0.3681(5) -0.0928(10) 0.4334(2) 0.120(2) Uani 1 1 d . U . . .
H26A H 0.397050 0.020487 0.444107 0.180 Uiso 1 1 calc GR . . . .
H26B H 0.389542 -0.173085 0.459827 0.180 Uiso 1 1 calc GR . . . .
H26C H 0.300446 -0.081047 0.420256 0.180 Uiso 1 1 calc GR . . . .
C27 C 0.5038(7) -0.3734(14) 0.4523(3) 0.174(3) Uani 1 1 d . U . . .
H27A H 0.481922 -0.319038 0.473337 0.260 Uiso 1 1 calc GR . . . .
H27B H 0.571277 -0.360644 0.465076 0.260 Uiso 1 1 calc GR . . . .
H27C H 0.487681 -0.496531 0.449005 0.260 Uiso 1 1 calc GR . . . .
C28 C 0.4859(5) -0.3512(9) 0.3717(3) 0.132(3) Uani 1 1 d . . . . .
H28A H 0.436701 -0.425990 0.349828 0.198 Uiso 1 1 calc GR . . . .
H28B H 0.543898 -0.416830 0.386348 0.198 Uiso 1 1 calc GR . . . .
H28C H 0.494478 -0.252111 0.354912 0.198 Uiso 1 1 calc GR . . . .
N5 N 0.2434(3) 0.7457(5) 0.25814(13) 0.0789(12) Uani 1 1 d . . . . .
H5A H 0.256727 0.666981 0.281285 0.095 Uiso 1 1 calc R . . . .
H5B H 0.236688 0.850352 0.269233 0.095 Uiso 1 1 calc R . . . .
C29 C 0.3230(5) 0.7546(8) 0.2457(2) 0.113(2) Uani 1 1 d . . . . .
H29A H 0.379521 0.786861 0.273346 0.170 Uiso 1 1 calc R . . . .
H29B H 0.331692 0.641439 0.234459 0.170 Uiso 1 1 calc R . . . .
H29C H 0.309839 0.841401 0.221316 0.170 Uiso 1 1 calc R . . . .
C30 C 0.1554(4) 0.6981(7) 0.2188(2) 0.0921(16) Uani 1 1 d . . . . .
H30A H 0.106138 0.694489 0.229057 0.138 Uiso 1 1 calc R . . . .
H30B H 0.139636 0.784022 0.193925 0.138 Uiso 1 1 calc R . . . .
H30C H 0.161490 0.584060 0.207068 0.138 Uiso 1 1 calc R . . . .


_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 O1 2.361(2) . ?
Cd1 O2 2.342(2) . ?
Cd1 O3 2.427(3) 4_656 ?
Cd1 O4 2.282(2) 4_656 ?
Cd1 O5 2.151(2) 4_566 ?
Cd1 O7 2.332(3) . ?
O1 C22 1.253(4) . ?
O2 C22 1.258(4) . ?
O3 C23 1.231(4) . ?
O4 C23 1.251(4) . ?
O5 C24 1.263(4) . ?
O6 C24 1.230(4) . ?
O7 C25 1.232(5) . ?
N1 C19 1.338(3) . ?
N1 C21 1.335(3) . ?
N2 C19 1.332(3) . ?
N2 C20 1.337(4) . ?
N3 C20 1.343(3) . ?
N3 C21 1.336(3) . ?
N4 C25 1.343(8) . ?
N4 C27 1.420(9) . ?
N4 C28 1.413(9) . ?
C1 H1 0.9300 . ?
C1 C2 1.395(4) . ?
C1 C6 1.390(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.387(4) . ?
C3 C4 1.388(4) . ?
C3 C22 1.498(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.381(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(4) . ?
C6 C19 1.481(4) . ?
C7 H7 0.9300 . ?
C7 C8 1.382(4) . ?
C7 C12 1.386(4) . ?
C8 C9 1.379(5) . ?
C8 C23 1.510(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.386(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.391(4) . ?
C11 C12 1.386(4) . ?
C11 C20 1.480(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C13 C14 1.379(4) . ?
C13 C18 1.384(4) . ?
C14 C15 1.390(4) . ?
C14 C24 1.511(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.385(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(4) . ?
C17 C18 1.390(4) . ?
C17 C21 1.481(4) . ?
C18 H18 0.9300 . ?
C25 C26 1.498(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 C29 1.465(8) . ?
N5 C30 1.437(7) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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
O1 Cd1 O3 127.84(10) . 4_656 ?
O2 Cd1 O1 55.58(8) . . ?
O2 Cd1 O3 160.75(9) . 4_656 ?
O4 Cd1 O1 86.71(9) 4_656 . ?
O4 Cd1 O2 110.16(10) 4_656 . ?
O4 Cd1 O3 54.86(10) 4_656 4_656 ?
O4 Cd1 O7 85.75(12) 4_656 . ?
O5 Cd1 O1 116.16(9) 4_566 . ?
O5 Cd1 O2 107.68(9) 4_566 . ?
O5 Cd1 O3 87.93(9) 4_566 4_656 ?
O5 Cd1 O4 142.15(11) 4_566 4_656 ?
O5 Cd1 O7 98.76(11) 4_566 . ?
O7 Cd1 O1 130.43(9) . . ?
O7 Cd1 O2 81.74(8) . . ?
O7 Cd1 O3 84.84(10) . 4_656 ?
C22 O1 Cd1 91.02(18) . . ?
C22 O2 Cd1 91.75(18) . . ?
C23 O3 Cd1 88.0(2) . 4_455 ?
C23 O4 Cd1 94.3(2) . 4_455 ?
C24 O5 Cd1 117.4(2) . 4_565 ?
C25 O7 Cd1 123.3(3) . . ?
C21 N1 C19 114.8(2) . . ?
C19 N2 C20 115.4(2) . . ?
C21 N3 C20 114.7(2) . . ?
C25 N4 C27 123.5(7) . . ?
C25 N4 C28 119.2(5) . . ?
C28 N4 C27 117.3(7) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C6 C1 C2 120.2(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(3) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 C22 120.2(3) . . ?
C4 C3 C22 120.1(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 119.6(3) . . ?
C1 C6 C19 120.2(2) . . ?
C5 C6 C19 119.9(2) . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C12 120.5(3) . . ?
C12 C7 H7 119.8 . . ?
C7 C8 C23 120.4(3) . . ?
C9 C8 C7 119.4(3) . . ?
C9 C8 C23 120.1(3) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C20 119.7(2) . . ?
C12 C11 C10 119.5(3) . . ?
C12 C11 C20 120.8(2) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 C7 120.1(3) . . ?
C11 C12 H12 120.0 . . ?
C14 C13 H13 119.8 . . ?
C14 C13 C18 120.3(3) . . ?
C18 C13 H13 119.8 . . ?
C13 C14 C15 119.4(3) . . ?
C13 C14 C24 120.6(3) . . ?
C15 C14 C24 120.1(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 118.9(3) . . ?
C16 C17 C21 120.0(2) . . ?
C18 C17 C21 121.1(2) . . ?
C13 C18 C17 120.6(3) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
N1 C19 C6 117.5(2) . . ?
N2 C19 N1 124.9(2) . . ?
N2 C19 C6 117.6(2) . . ?
N2 C20 N3 124.5(2) . . ?
N2 C20 C11 117.5(2) . . ?
N3 C20 C11 118.0(2) . . ?
N1 C21 N3 125.4(2) . . ?
N1 C21 C17 116.8(2) . . ?
N3 C21 C17 117.8(2) . . ?
O1 C22 Cd1 61.25(15) . . ?
O1 C22 O2 121.6(3) . . ?
O1 C22 C3 119.7(3) . . ?
O2 C22 Cd1 60.40(15) . . ?
O2 C22 C3 118.7(3) . . ?
C3 C22 Cd1 178.8(2) . . ?
O3 C23 Cd1 64.69(18) . 4_455 ?
O3 C23 O4 122.3(3) . . ?
O3 C23 C8 119.3(3) . . ?
O4 C23 Cd1 58.01(16) . 4_455 ?
O4 C23 C8 118.3(3) . . ?
C8 C23 Cd1 169.8(3) . 4_455 ?
O5 C24 C14 115.3(3) . . ?
O6 C24 O5 124.9(3) . . ?
O6 C24 C14 119.8(3) . . ?
O7 C25 N4 121.1(6) . . ?
O7 C25 C26 118.7(5) . . ?
N4 C25 C26 120.2(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H5A N5 H5B 107.7 . . ?
C29 N5 H5A 108.9 . . ?
C29 N5 H5B 108.9 . . ?
C30 N5 H5A 108.9 . . ?
C30 N5 H5B 108.9 . . ?
C30 N5 C29 113.4(4) . . ?
N5 C29 H29A 109.5 . . ?
N5 C29 H29B 109.5 . . ?
N5 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N5 H5A O6 0.89 1.92 2.771(4) 159.5 4_566 yes
N5 H5B O2 0.89 2.08 2.866(4) 146.2 1_565 yes

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 1.000 0.124 0.250 173 45 ' '
2 0.500 0.058 0.250 30 9 ' '
3 1.000 -0.125 0.750 173 45 ' '
4 0.500 -0.058 0.750 30 9 ' '
5 0.500 0.423 0.750 33 6 ' '
6 0.500 0.576 0.250 33 6 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
