# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_CSMCRI12
_audit_block_doi                 10.5517/ccdc.csd.cc29bp8m
_database_code_depnum_ccdc_archive 'CCDC 2125430'
loop_
_audit_author_name
_audit_author_address
'Subhadip Neogi'
;CSIR CSMCRI
India
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_audit_creation_date             2021-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C53 H36 Cd3 N6 O14'
_chemical_formula_sum            'C53 H36 Cd3 N6 O14'
_chemical_formula_weight         1318.14
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   14.7456(3)
_cell_length_b                   14.8727(3)
_cell_length_c                   19.8711(5)
_cell_angle_alpha                95.8630(10)
_cell_angle_beta                 103.1660(10)
_cell_angle_gamma                112.2630(10)
_cell_volume                     3840.17(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    144882
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.36
_exptl_absorpt_coefficient_mu    0.872
_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.1399
_exptl_crystal_F_000             1299.7861
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.034
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            144882
_diffrn_reflns_theta_full        26.4119
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.36
_diffrn_ambient_temperature      180.15
_diffrn_measured_fraction_theta_full 0.9735
_diffrn_measured_fraction_theta_max 0.9735
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                12201
_reflns_number_total             15381
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         2.1945
_refine_diff_density_min         -1.4479
_refine_diff_density_rms         0.1395
_refine_ls_d_res_high            0.7989
_refine_ls_d_res_low             8.6360
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    71
_refine_ls_number_parameters     687
_refine_ls_number_reflns         15381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.0159
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0915P)²+5.2022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1567
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O01A(H01a,H01b)
2.b Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00T(H00T), C011(H011), C015(H015), C017(H017), C01B(H01c),
 C01C(H01d), C01D(H01e), C01E(H01f), C01F(H01g), C01G(H01h), C01I(H01I),
 C01J(H01J), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O), C01P(H01P),
 C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01V(H01V), C01W(H01W),
 C01X(H01X), C01Y(H01Y), C020(H020), C021(H021), C024(H024), C026(H026),
 C028(H028), C029(H029), N00Y(H00Y), N00O(H00O)
;
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_refinement_flags_posn
Cd01 Cd 0.79895(2) 0.95302(2) 0.752552(18) 0.03180(11) Uani 1.000000 .
Cd02 Cd -0.03168(2) 0.19299(2) 0.881266(18) 0.03177(11) Uani 1.000000 .
Cd03 Cd 0.56651(3) 0.79181(3) 0.594887(19) 0.04152(12) Uani 1.000000 .
O004 O 0.6116(2) 0.8987(2) 0.70427(17) 0.0366(7) Uani 1.000000 .
O005 O 0.8342(3) 0.1280(2) 0.77024(18) 0.0385(7) Uani 1.000000 .
O006 O -0.0624(3) 1.0065(3) 0.84777(18) 0.0408(8) Uani 1.000000 .
O007 O 0.6846(3) 0.8901(3) 0.8120(2) 0.0498(9) Uani 1.000000 .
O008 O 0.8317(3) 0.0489(2) 0.66957(19) 0.0450(8) Uani 1.000000 .
O009 O 0.8278(3) 0.8353(3) 0.7004(2) 0.0495(9) Uani 1.000000 .
O00A O 0.0574(3) 0.3267(2) 0.8461(2) 0.0504(9) Uani 1.000000 .
O00B O 1.3935(3) 0.7684(3) 0.5697(2) 0.0470(8) Uani 1.000000 .
O00C O 1.4420(3) 0.6672(3) 0.6263(2) 0.0499(9) Uani 1.000000 .
O00D O 0.0788(3) 1.1323(3) 0.8524(2) 0.0504(9) Uani 1.000000 .
O00E O 0.6789(3) 0.7259(3) 0.6263(2) 0.0561(10) Uani 1.000000 .
O00F O -0.0267(3) 0.3715(3) 0.9107(2) 0.0518(9) Uani 1.000000 .
N00G N 0.9681(3) 0.4945(3) 0.6166(2) 0.0359(8) Uani 1.000000 .
N00H N 0.2382(3) 0.7895(3) 0.8437(2) 0.0379(9) Uani 1.000000 .
N00I N 0.0729(3) 0.2336(3) -0.0009(2) 0.0398(9) Uani 1.000000 .
O00J O 0.2502(3) 0.4964(3) 0.2363(2) 0.0621(11) Uani 1.000000 .
C00L C 0.8439(3) 0.1278(3) 0.7080(3) 0.0355(10) Uani 1.000000 .
C00N C 0.6058(3) 0.8819(3) 0.7641(3) 0.0336(10) Uani 1.000000 .
N00O N 0.2896(4) 0.3692(4) 0.1962(2) 0.0527(12) Uani 1.000000 .
C00P C 0.8685(3) 0.2216(3) 0.6809(2) 0.0334(9) Uani 1.000000 .
C00Q C 0.1863(3) 0.8496(3) 0.8421(2) 0.0337(9) Uani 1.000000 .
C00R C 0.3285(3) 0.8141(3) 0.8220(3) 0.0328(9) Uani 1.000000 .
C00S C 0.0839(4) 0.8140(3) 0.8418(3) 0.0376(10) Uani 1.000000 .
H00S H 0.0471(4) 0.7452(3) 0.8395(3) 0.0451(12) Uiso 1.000000 R
C00T C 0.0353(4) 0.8760(3) 0.8449(3) 0.0366(10) Uani 1.000000 .
H00T H -0.0332(4) 0.8499(3) 0.8473(3) 0.0439(12) Uiso 1.000000 R
N00U N 0.5180(4) 0.7003(4) 0.4809(3) 0.0567(13) Uani 1.000000 .
C00V C 0.9317(4) 0.4016(3) 0.6369(2) 0.0357(10) Uani 1.000000 .
C00W C 0.7723(4) 0.7548(3) 0.6580(3) 0.0361(10) Uani 1.000000 .
C00X C 0.8219(3) 0.6848(3) 0.6451(2) 0.0347(10) Uani 1.000000 .
N00Y N 0.3981(4) 0.4853(4) 0.2950(3) 0.0628(14) Uani 1.000000 .
C00Z C 0.9181(3) 0.5594(3) 0.6258(3) 0.0337(9) Uani 1.000000 .
C010 C 0.5084(3) 0.8567(3) 0.7840(2) 0.0316(9) Uani 1.000000 .
C011 C 0.8895(4) 0.3917(4) 0.6930(3) 0.0369(10) Uani 1.000000 .
H011 H 0.8822(4) 0.4464(4) 0.7164(3) 0.0443(12) Uiso 1.000000 R
C012 C 0.0935(4) 0.4973(4) 0.8708(3) 0.0386(10) Uani 1.000000 .
C013 C 0.0301(4) 1.0424(4) 0.8473(2) 0.0364(10) Uani 1.000000 .
C014 C 1.0659(4) 0.5354(3) 0.6068(2) 0.0351(10) Uani 1.000000 .
C015 C 0.9067(4) 0.2303(3) 0.6239(2) 0.0365(10) Uani 1.000000 .
H015 H 0.9113(4) 0.1747(3) 0.5992(2) 0.0439(12) Uiso 1.000000 R
C016 C 0.0835(4) 0.9751(3) 0.8445(3) 0.0356(10) Uani 1.000000 .
C017 C 0.0693(4) 0.3054(4) 0.0425(3) 0.0458(12) Uani 1.000000 .
H017 H 0.0159(4) 0.3260(4) 0.0263(3) 0.0549(14) Uiso 1.000000 R
C018 C 1.2660(4) 0.6362(4) 0.5975(3) 0.0394(11) Uani 1.000000 .
C019 C 0.1931(3) 0.6903(3) 0.8553(3) 0.0325(9) Uani 1.000000 .
O01A O 0.6497(5) 0.9305(4) 0.5605(3) 0.0891(16) Uani 1.000000 .
C01B C 0.8583(4) 0.3024(3) 0.7146(3) 0.0362(10) Uani 1.000000 .
H01c H 0.8295(4) 0.2960(3) 0.7530(3) 0.0434(12) Uiso 1.000000 R
C01C C 0.1377(4) 0.5161(4) 0.8163(3) 0.0411(11) Uani 1.000000 .
H01d H 0.1346(4) 0.4624(4) 0.7842(3) 0.0493(13) Uiso 1.000000 R
C01D C 1.1424(4) 0.5035(4) 0.6330(3) 0.0382(10) Uani 1.000000 .
H01e H 1.1269(4) 0.4471(4) 0.6541(3) 0.0459(12) Uiso 1.000000 R
C01E C 0.1453(4) 0.2033(4) 0.0245(3) 0.0495(13) Uani 1.000000 .
H01f H 0.1488(4) 0.1507(4) -0.0047(3) 0.0594(16) Uiso 1.000000 R
C01F C 0.1024(4) 0.5758(3) 0.9193(3) 0.0387(11) Uani 1.000000 .
H01g H 0.0728(4) 0.5634(3) 0.9570(3) 0.0464(13) Uiso 1.000000 R
C01G C 0.1357(4) 0.3528(4) 0.1089(3) 0.0444(12) Uani 1.000000 .
H01h H 0.1278(4) 0.4035(4) 0.1370(3) 0.0533(14) Uiso 1.000000 R
C01H C 0.0372(4) 0.3921(4) 0.8759(3) 0.0429(12) Uani 1.000000 .
C01I C 0.4259(4) 0.8650(4) 0.7404(3) 0.0394(11) Uani 1.000000 .
H01I H 0.4306(4) 0.8859(4) 0.6972(3) 0.0472(13) Uiso 1.000000 R
C01J C 1.1882(4) 0.6643(4) 0.5677(3) 0.0470(12) Uani 1.000000 .
H01J H 1.2032(4) 0.7188(4) 0.5446(3) 0.0564(15) Uiso 1.000000 R
C01K C 1.3722(4) 0.6933(4) 0.5965(3) 0.0436(12) Uani 1.000000 .
C01L C 0.1550(4) 0.6738(3) 0.9131(3) 0.0390(11) Uani 1.000000 .
H01L H 0.1644(4) 0.7281(3) 0.9477(3) 0.0469(13) Uiso 1.000000 R
C01M C 0.3357(4) 0.8431(4) 0.7593(3) 0.0418(11) Uani 1.000000 .
H01M H 0.2789(4) 0.8482(4) 0.7287(3) 0.0502(14) Uiso 1.000000 R
C01N C 0.9240(4) 0.7130(4) 0.6802(3) 0.0446(12) Uani 1.000000 .
H01N H 0.9619(4) 0.7764(4) 0.7109(3) 0.0535(14) Uiso 1.000000 R
C01O C 0.9388(4) 0.3211(4) 0.6018(3) 0.0393(11) Uani 1.000000 .
H01O H 0.9657(4) 0.3269(4) 0.5625(3) 0.0472(13) Uiso 1.000000 R
C01P C 0.1861(4) 0.6118(4) 0.8086(3) 0.0404(11) Uani 1.000000 .
H01P H 0.2150(4) 0.6238(4) 0.7705(3) 0.0485(13) Uiso 1.000000 R
C01Q C 0.4132(4) 0.8062(4) 0.8661(3) 0.0432(11) Uani 1.000000 .
H01Q H 0.4093(4) 0.7860(4) 0.9096(3) 0.0518(14) Uiso 1.000000 R
C01R C 1.2404(4) 0.5536(4) 0.6282(3) 0.0425(11) Uani 1.000000 .
H01R H 1.2915(4) 0.5310(4) 0.6464(3) 0.0510(13) Uiso 1.000000 R
C01S C 1.0900(4) 0.6146(4) 0.5711(3) 0.0421(11) Uani 1.000000 .
H01S H 1.0379(4) 0.6339(4) 0.5492(3) 0.0506(14) Uiso 1.000000 R
C01T C 0.5012(4) 0.8276(4) 0.8469(3) 0.0454(12) Uani 1.000000 .
H01T H 0.5581(4) 0.8223(4) 0.8772(3) 0.0545(14) Uiso 1.000000 R
C01U C 0.2141(4) 0.3247(4) 0.1335(3) 0.0455(12) Uani 1.000000 .
C01V C 0.1852(4) 1.0121(4) 0.8431(3) 0.0428(12) Uani 1.000000 .
H01V H 0.2197(4) 1.0803(4) 0.8425(3) 0.0514(14) Uiso 1.000000 R
C01W C 0.7699(4) 0.5927(4) 0.6007(3) 0.0465(12) Uani 1.000000 .
H01W H 0.6996(4) 0.5714(4) 0.5763(3) 0.0558(15) Uiso 1.000000 R
C01X C 0.9713(4) 0.6518(4) 0.6716(3) 0.0428(12) Uani 1.000000 .
H01X H 1.0412(4) 0.6724(4) 0.6969(3) 0.0514(14) Uiso 1.000000 R
C01Y C 0.8173(4) 0.5303(4) 0.5908(3) 0.0437(12) Uani 1.000000 .
H01Y H 0.7798(4) 0.4673(4) 0.5596(3) 0.0524(14) Uiso 1.000000 R
C020 C 0.2363(4) 0.9517(4) 0.8428(3) 0.0419(11) Uani 1.000000 .
H020 H 0.3060(4) 0.9790(4) 0.8429(3) 0.0503(14) Uiso 1.000000 R
C021 C 0.2153(4) 0.2427(4) 0.0901(3) 0.0525(14) Uani 1.000000 .
H021 H 0.2635(4) 0.2161(4) 0.1064(3) 0.0630(16) Uiso 1.000000 R
C022 C 0.3069(4) 0.4573(4) 0.2413(3) 0.0513(14) Uani 1.000000 .
C024 C 0.3932(4) 0.6269(4) 0.3672(3) 0.0544(14) Uani 1.000000 .
H024 H 0.3345(4) 0.6249(4) 0.3339(3) 0.0653(17) Uiso 1.000000 R
C025 C 0.4365(4) 0.5622(5) 0.3534(3) 0.0560(14) Uani 1.000000 .
C026 C 0.4374(5) 0.6946(5) 0.4306(3) 0.0550(14) Uani 1.000000 .
H026 H 0.4087(5) 0.7405(5) 0.4392(3) 0.0660(17) Uiso 1.000000 R
C028 C 0.5622(5) 0.6421(6) 0.4656(4) 0.080(2) Uani 1.000000 .
H028 H 0.6231(5) 0.6489(6) 0.4989(4) 0.095(3) Uiso 1.000000 R
C029 C 0.5243(6) 0.5711(7) 0.4029(4) 0.084(3) Uani 1.000000 .
H029 H 0.5580(6) 0.5297(7) 0.3942(4) 0.101(3) Uiso 1.000000 R
H01a H 0.6072(15) 0.956(4) 0.543(4) 0.134(2) Uiso 1.000000 GR
H01b H 0.672(6) 0.9163(10) 0.526(3) 0.134(2) Uiso 1.000000 GR
H00Y H 0.4344(4) 0.4507(4) 0.2914(3) 0.0754(17) Uiso 1.000000 R
H00O H 0.3310(4) 0.3404(4) 0.2096(2) 0.0632(14) Uiso 1.000000 R


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 O004 2.479(3) . ?
Cd01 O005 2.423(3) 1_565 ?
Cd01 O006 2.257(3) 1_655 ?
Cd01 O007 2.248(3) . ?
Cd01 O008 2.304(4) 1_565 ?
Cd01 O009 2.172(3) . ?
Cd02 O005 2.417(3) 1_455 ?
Cd02 O00A 2.212(4) . ?
Cd02 O00D 2.287(3) 1_545 ?
Cd02 N00I 2.364(4) 1_556 ?
Cd03 O004 2.351(3) . ?
Cd03 O00B 2.364(3) 1_455 ?
Cd03 O00C 2.318(4) 1_455 ?
Cd03 O00E 2.232(3) . ?
Cd03 N00U 2.321(5) . ?
Cd03 O01A 2.232(5) . ?
Cd03 C01K 2.689(5) 1_455 ?
O004 C00N 1.255(6) . ?
O005 C00L 1.276(6) . ?
O006 C013 1.265(6) . ?
O007 C00N 1.278(6) . ?
O008 C00L 1.261(6) . ?
O009 C00W 1.244(6) . ?
O00A C01H 1.252(6) . ?
O00B C01K 1.251(7) . ?
O00C C01K 1.278(6) . ?
O00D C013 1.235(6) . ?
O00E C00W 1.258(6) . ?
O00F C01H 1.256(7) . ?
N00G C00V 1.418(6) . ?
N00G C00Z 1.440(5) . ?
N00G C014 1.405(6) . ?
N00H C00Q 1.377(6) . ?
N00H C00R 1.421(6) . ?
N00H C019 1.439(6) . ?
N00I C017 1.329(6) . ?
N00I C01E 1.327(6) . ?
O00J C022 1.178(7) . ?
C00L C00P 1.493(7) . ?
C00N C010 1.497(6) . ?
N00O C01U 1.369(7) . ?
N00O C022 1.410(7) . ?
N00O H00O 0.8800 . ?
C00P C015 1.371(7) . ?
C00P C01B 1.392(6) . ?
C00Q C00S 1.396(6) . ?
C00Q C020 1.412(7) . ?
C00R C01M 1.372(7) . ?
C00R C01Q 1.406(7) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.370(6) . ?
C00T H00T 0.9500 . ?
C00T C016 1.375(7) . ?
N00U C026 1.335(7) . ?
N00U C028 1.315(8) . ?
C00V C011 1.389(7) . ?
C00V C01O 1.374(7) . ?
C00W C00X 1.514(6) . ?
C00X C01N 1.384(7) . ?
C00X C01W 1.376(7) . ?
N00Y C022 1.398(7) . ?
N00Y C025 1.383(7) . ?
N00Y H00Y 0.8800 . ?
C00Z C01X 1.391(7) . ?
C00Z C01Y 1.364(7) . ?
C010 C01I 1.379(7) . ?
C010 C01T 1.377(7) . ?
C011 H011 0.9500 . ?
C011 C01B 1.380(7) . ?
C012 C01C 1.385(7) . ?
C012 C01F 1.381(7) . ?
C012 C01H 1.495(7) . ?
C013 C016 1.493(6) . ?
C014 C01D 1.399(6) . ?
C014 C01S 1.408(7) . ?
C015 H015 0.9500 . ?
C015 C01O 1.404(7) . ?
C016 C01V 1.395(7) . ?
C017 H017 0.9500 . ?
C017 C01G 1.376(7) . ?
C018 C01J 1.395(7) . ?
C018 C01K 1.477(7) . ?
C018 C01R 1.391(7) . ?
C019 C01L 1.393(7) . ?
C019 C01P 1.372(7) . ?
O01A H01a 0.8700 . ?
O01A H01b 0.8700 . ?
C01B H01c 0.9500 . ?
C01C H01d 0.9500 . ?
C01C C01P 1.374(7) . ?
C01D H01e 0.9500 . ?
C01D C01R 1.384(7) . ?
C01E H01f 0.9500 . ?
C01E C021 1.372(8) . ?
C01F H01g 0.9500 . ?
C01F C01L 1.401(7) . ?
C01G H01h 0.9500 . ?
C01G C01U 1.378(7) . ?
C01I H01I 0.9500 . ?
C01I C01M 1.394(7) . ?
C01J H01J 0.9500 . ?
C01J C01S 1.374(7) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C01X 1.358(7) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C01T 1.367(7) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01U C021 1.427(8) . ?
C01V H01V 0.9500 . ?
C01V C020 1.373(7) . ?
C01W H01W 0.9500 . ?
C01W C01Y 1.380(7) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C024 H024 0.9500 . ?
C024 C025 1.380(8) . ?
C024 C026 1.377(8) . ?
C025 C029 1.387(9) . ?
C026 H026 0.9500 . ?
C028 H028 0.9500 . ?
C028 C029 1.396(9) . ?
C029 H029 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
O005 Cd01 O004 93.57(11) 1_565 . ?
O006 Cd01 O004 148.63(11) 1_655 . ?
O006 Cd01 O005 82.57(12) 1_655 1_565 ?
O007 Cd01 O004 55.38(12) . . ?
O007 Cd01 O005 104.19(13) . 1_565 ?
O007 Cd01 O006 95.24(13) . 1_655 ?
O008 Cd01 O004 91.94(12) 1_565 . ?
O008 Cd01 O005 55.42(11) 1_565 1_565 ?
O008 Cd01 O006 110.60(13) 1_565 1_655 ?
O008 Cd01 O007 142.50(13) 1_565 . ?
O009 Cd01 O004 103.82(12) . . ?
O009 Cd01 O005 145.70(14) . 1_565 ?
O009 Cd01 O006 96.25(13) . 1_655 ?
O009 Cd01 O007 110.03(15) . . ?
O009 Cd01 O008 94.13(14) . 1_565 ?
O00A Cd02 O005 93.02(13) . 1_455 ?
O00D Cd02 O005 98.98(13) 1_545 1_455 ?
O00D Cd02 O00A 84.91(14) 1_545 . ?
N00I Cd02 O005 167.89(13) 1_556 1_455 ?
N00I Cd02 O00A 98.38(15) 1_556 . ?
N00I Cd02 O00D 86.15(14) 1_556 1_545 ?
O00B Cd03 O004 92.21(12) 1_455 . ?
O00C Cd03 O004 91.20(12) 1_455 . ?
O00C Cd03 O00B 56.02(13) 1_455 1_455 ?
O00E Cd03 O004 97.11(13) . . ?
O00E Cd03 O00B 146.58(15) . 1_455 ?
O00E Cd03 O00C 91.64(14) . 1_455 ?
N00U Cd03 O004 173.36(16) . . ?
N00U Cd03 O00B 85.04(15) . 1_455 ?
N00U Cd03 O00C 92.26(17) . 1_455 ?
N00U Cd03 O00E 88.45(16) . . ?
O01A Cd03 O004 84.52(16) . . ?
O01A Cd03 O00B 106.8(2) . 1_455 ?
O01A Cd03 O00C 162.2(2) . 1_455 ?
O01A Cd03 O00E 106.0(2) . . ?
O01A Cd03 N00U 90.5(2) . . ?
C01K Cd03 O004 93.05(13) 1_455 . ?
C01K Cd03 O00B 27.71(14) 1_455 1_455 ?
C01K Cd03 O00C 28.34(14) 1_455 1_455 ?
C01K Cd03 O00E 119.37(16) 1_455 . ?
C01K Cd03 N00U 87.33(16) 1_455 . ?
C01K Cd03 O01A 134.5(2) 1_455 . ?
Cd03 O004 Cd01 104.82(11) . . ?
C00N O004 Cd01 86.5(3) . . ?
C00N O004 Cd03 131.8(3) . . ?
Cd02 O005 Cd01 101.22(12) 1_655 1_545 ?
C00L O005 Cd01 89.2(3) . 1_545 ?
C00L O005 Cd02 127.8(3) . 1_655 ?
C013 O006 Cd01 126.2(3) . 1_455 ?
C00N O007 Cd01 96.6(3) . . ?
C00L O008 Cd01 95.1(3) . 1_545 ?
C00W O009 Cd01 134.1(3) . . ?
C01H O00A Cd02 102.3(3) . . ?
C01K O00B Cd03 90.7(3) . 1_655 ?
C01K O00C Cd03 92.2(3) . 1_655 ?
C013 O00D Cd02 100.9(3) . 1_565 ?
C00W O00E Cd03 138.4(3) . . ?
C00Z N00G C00V 118.6(4) . . ?
C014 N00G C00V 121.0(4) . . ?
C014 N00G C00Z 118.1(4) . . ?
C00R N00H C00Q 122.4(4) . . ?
C019 N00H C00Q 120.7(4) . . ?
C019 N00H C00R 116.0(3) . . ?
C017 N00I Cd02 116.2(3) . 1_554 ?
C01E N00I Cd02 127.4(3) . 1_554 ?
C01E N00I C017 115.7(4) . . ?
O008 C00L O005 120.3(4) . . ?
C00P C00L O005 119.5(4) . . ?
C00P C00L O008 120.2(4) . . ?
O007 C00N O004 121.1(4) . . ?
C010 C00N O004 121.8(4) . . ?
C010 C00N O007 117.0(4) . . ?
C022 N00O C01U 125.6(5) . . ?
H00O N00O C01U 117.2(3) . . ?
H00O N00O C022 117.2(3) . . ?
C015 C00P C00L 119.7(4) . . ?
C01B C00P C00L 121.0(4) . . ?
C01B C00P C015 119.2(4) . . ?
C00S C00Q N00H 122.3(4) . . ?
C020 C00Q N00H 120.8(4) . . ?
C020 C00Q C00S 116.9(4) . . ?
C01M C00R N00H 122.8(4) . . ?
C01Q C00R N00H 118.4(4) . . ?
C01Q C00R C01M 118.8(4) . . ?
H00S C00S C00Q 119.2(3) . . ?
C00T C00S C00Q 121.6(4) . . ?
C00T C00S H00S 119.2(3) . . ?
H00T C00T C00S 119.3(3) . . ?
C016 C00T C00S 121.4(4) . . ?
C016 C00T H00T 119.3(3) . . ?
C026 N00U Cd03 122.4(4) . . ?
C028 N00U Cd03 120.4(4) . . ?
C028 N00U C026 116.7(5) . . ?
C011 C00V N00G 120.1(4) . . ?
C01O C00V N00G 120.3(4) . . ?
C01O C00V C011 119.6(4) . . ?
O00E C00W O009 126.0(4) . . ?
C00X C00W O009 116.6(4) . . ?
C00X C00W O00E 117.4(4) . . ?
C01N C00X C00W 119.2(4) . . ?
C01W C00X C00W 123.3(4) . . ?
C01W C00X C01N 117.5(4) . . ?
C025 N00Y C022 126.0(5) . . ?
H00Y N00Y C022 117.0(3) . . ?
H00Y N00Y C025 117.0(3) . . ?
C01X C00Z N00G 120.5(4) . . ?
C01Y C00Z N00G 120.5(4) . . ?
C01Y C00Z C01X 119.0(4) . . ?
C01I C010 C00N 120.3(4) . . ?
C01T C010 C00N 120.3(4) . . ?
C01T C010 C01I 119.3(4) . . ?
H011 C011 C00V 120.0(3) . . ?
C01B C011 C00V 120.0(4) . . ?
C01B C011 H011 120.0(3) . . ?
C01F C012 C01C 119.5(4) . . ?
C01H C012 C01C 119.2(4) . . ?
C01H C012 C01F 121.3(5) . . ?
O00D C013 O006 121.7(4) . . ?
C016 C013 O006 119.1(4) . . ?
C016 C013 O00D 119.1(4) . . ?
C01D C014 N00G 123.0(4) . . ?
C01S C014 N00G 119.0(4) . . ?
C01S C014 C01D 117.9(4) . . ?
H015 C015 C00P 119.9(3) . . ?
C01O C015 C00P 120.2(4) . . ?
C01O C015 H015 119.9(3) . . ?
C013 C016 C00T 121.3(4) . . ?
C01V C016 C00T 118.1(4) . . ?
C01V C016 C013 120.6(4) . . ?
H017 C017 N00I 117.0(3) . . ?
C01G C017 N00I 125.9(5) . . ?
C01G C017 H017 117.0(3) . . ?
C01K C018 C01J 120.7(5) . . ?
C01R C018 C01J 117.9(5) . . ?
C01R C018 C01K 121.3(4) . . ?
C01L C019 N00H 120.2(4) . . ?
C01P C019 N00H 119.7(4) . . ?
C01P C019 C01L 120.1(4) . . ?
H01a O01A Cd03 109.8 . . ?
H01b O01A Cd03 109.8 . . ?
H01b O01A H01a 104.5 . . ?
C011 C01B C00P 120.8(4) . . ?
H01c C01B C00P 119.6(3) . . ?
H01c C01B C011 119.6(3) . . ?
H01d C01C C012 119.8(3) . . ?
C01P C01C C012 120.4(4) . . ?
C01P C01C H01d 119.8(3) . . ?
H01e C01D C014 119.8(3) . . ?
C01R C01D C014 120.3(5) . . ?
C01R C01D H01e 119.8(3) . . ?
H01f C01E N00I 117.8(3) . . ?
C021 C01E N00I 124.4(5) . . ?
C021 C01E H01f 117.8(3) . . ?
H01g C01F C012 119.9(3) . . ?
C01L C01F C012 120.2(5) . . ?
C01L C01F H01g 119.9(3) . . ?
H01h C01G C017 120.9(3) . . ?
C01U C01G C017 118.1(5) . . ?
C01U C01G H01h 120.9(3) . . ?
O00F C01H O00A 121.8(5) . . ?
C012 C01H O00A 118.0(5) . . ?
C012 C01H O00F 120.1(5) . . ?
H01I C01I C010 119.8(3) . . ?
C01M C01I C010 120.4(5) . . ?
C01M C01I H01I 119.8(3) . . ?
H01J C01J C018 119.4(3) . . ?
C01S C01J C018 121.2(5) . . ?
C01S C01J H01J 119.4(3) . . ?
O00B C01K Cd03 61.5(3) . 1_655 ?
O00C C01K Cd03 59.5(3) . 1_655 ?
O00C C01K O00B 120.9(5) . . ?
C018 C01K Cd03 178.2(4) . 1_655 ?
C018 C01K O00B 120.1(4) . . ?
C018 C01K O00C 119.0(5) . . ?
C01F C01L C019 119.0(4) . . ?
H01L C01L C019 120.5(3) . . ?
H01L C01L C01F 120.5(3) . . ?
C01I C01M C00R 120.3(4) . . ?
H01M C01M C00R 119.9(3) . . ?
H01M C01M C01I 119.9(3) . . ?
H01N C01N C00X 119.3(3) . . ?
C01X C01N C00X 121.4(5) . . ?
C01X C01N H01N 119.3(3) . . ?
C015 C01O C00V 120.2(4) . . ?
H01O C01O C00V 119.9(3) . . ?
H01O C01O C015 119.9(3) . . ?
C01C C01P C019 120.5(5) . . ?
H01P C01P C019 119.7(3) . . ?
H01P C01P C01C 119.7(3) . . ?
H01Q C01Q C00R 119.8(3) . . ?
C01T C01Q C00R 120.4(5) . . ?
C01T C01Q H01Q 119.8(3) . . ?
C01D C01R C018 121.5(4) . . ?
H01R C01R C018 119.2(3) . . ?
H01R C01R C01D 119.2(3) . . ?
C01J C01S C014 120.8(4) . . ?
H01S C01S C014 119.6(3) . . ?
H01S C01S C01J 119.6(3) . . ?
C01Q C01T C010 120.8(4) . . ?
H01T C01T C010 119.6(3) . . ?
H01T C01T C01Q 119.6(3) . . ?
C01G C01U N00O 124.7(5) . . ?
C021 C01U N00O 118.2(5) . . ?
C021 C01U C01G 117.1(5) . . ?
H01V C01V C016 119.4(3) . . ?
C020 C01V C016 121.3(4) . . ?
C020 C01V H01V 119.4(3) . . ?
H01W C01W C00X 119.1(3) . . ?
C01Y C01W C00X 121.7(5) . . ?
C01Y C01W H01W 119.1(3) . . ?
C01N C01X C00Z 120.4(4) . . ?
H01X C01X C00Z 119.8(3) . . ?
H01X C01X C01N 119.8(3) . . ?
C01W C01Y C00Z 119.9(4) . . ?
H01Y C01Y C00Z 120.0(3) . . ?
H01Y C01Y C01W 120.0(3) . . ?
C01V C020 C00Q 120.7(4) . . ?
H020 C020 C00Q 119.7(3) . . ?
H020 C020 C01V 119.7(3) . . ?
C01U C021 C01E 118.6(5) . . ?
H021 C021 C01E 120.7(3) . . ?
H021 C021 C01U 120.7(3) . . ?
N00O C022 O00J 125.1(5) . . ?
N00Y C022 O00J 126.4(5) . . ?
N00Y C022 N00O 108.3(5) . . ?
C025 C024 H024 121.0(3) . . ?
C026 C024 H024 121.0(3) . . ?
C026 C024 C025 118.1(5) . . ?
C024 C025 N00Y 125.7(5) . . ?
C029 C025 N00Y 115.8(5) . . ?
C029 C025 C024 118.4(5) . . ?
C024 C026 N00U 124.5(5) . . ?
H026 C026 N00U 117.7(3) . . ?
H026 C026 C024 117.7(3) . . ?
H028 C028 N00U 118.3(3) . . ?
C029 C028 N00U 123.4(6) . . ?
C029 C028 H028 118.3(4) . . ?
C028 C029 C025 118.5(6) . . ?
H029 C029 C025 120.7(4) . . ?
H029 C029 C028 120.7(4) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.455 -0.961 -0.945 1731.1 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5M
_audit_block_doi                 10.5517/ccdc.csd.cc29bpbp
_database_code_depnum_ccdc_archive 'CCDC 2125432'
loop_
_audit_author_name
_audit_author_address
'Subhadip Neogi'
;CSIR CSMCRI
India
;
_audit_update_record             
;
2021-12-01 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_audit_creation_date             2021-09-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C17 H16 N2 O3'
_chemical_formula_sum            'C17 H16 N2 O3'
_chemical_formula_weight         296.33
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   8.4800(7)
_cell_length_b                   9.5155(8)
_cell_length_c                   18.3484(17)
_cell_angle_alpha                90
_cell_angle_beta                 100.668(3)
_cell_angle_gamma                90
_cell_volume                     1455.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9069
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      31.98
_cell_measurement_theta_min      2.31
_exptl_absorpt_coefficient_mu    0.094
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.3527
_exptl_crystal_description       needle
_exptl_crystal_F_000             624.3192
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            27017
_diffrn_reflns_theta_full        28.3319
_diffrn_reflns_theta_max         28.33
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_reflns_theta_min         2.42
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.9934
_diffrn_measured_fraction_theta_max 0.9934
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -11
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              -8
_reflns_number_gt                2953
_reflns_number_total             3604
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.4036
_refine_diff_density_min         -0.2514
_refine_diff_density_rms         0.0608
_refine_ls_d_res_high            0.7488
_refine_ls_d_res_low             8.4156
_refine_ls_goodness_of_fit_ref   1.0316
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.0316
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+0.4738P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1194
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1a), C2(H2), C8(H8), C9(H9), C12(H12), C13(H13), C16(H16), C17(H17),
 C18(H18)
2.d Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c)
;
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_refinement_flags_posn
O1 O 0.78640(11) 0.38031(10) 0.59642(6) 0.0278(2) Uani 1.000000 .
O2 O 0.06965(12) 0.23473(12) 0.53811(5) 0.0306(2) Uani 1.000000 .
O3 O -0.07733(12) 0.06175(11) 0.56184(6) 0.0307(2) Uani 1.000000 .
N1 N 0.32355(13) 0.29183(12) 0.89220(6) 0.0226(2) Uani 1.000000 .
C1 C -0.08695(18) 0.36040(15) 0.92589(9) 0.0287(3) Uani 1.000000 .
H1a H -0.14890(18) 0.37478(15) 0.96341(9) 0.0345(4) Uiso 1.000000 R
C2 C 0.07651(17) 0.33808(14) 0.94597(8) 0.0256(3) Uani 1.000000 .
H2 H 0.12826(17) 0.33771(14) 0.99653(8) 0.0307(4) Uiso 1.000000 R
C3 C 0.16247(15) 0.31610(13) 0.88900(7) 0.0202(3) Uani 1.000000 .
C4 C 0.08837(15) 0.31694(13) 0.81355(7) 0.0188(3) Uani 1.000000 .
C5 C 0.21232(14) 0.29361(13) 0.77097(7) 0.0185(3) Uani 1.000000 .
C6 C 0.18864(14) 0.28921(14) 0.68713(7) 0.0198(3) Uani 1.000000 .
H6 H 0.11511(14) 0.36822(14) 0.66757(7) 0.0238(3) Uiso 1.000000 R
C7 C 0.34519(14) 0.31204(13) 0.66008(7) 0.0193(3) Uani 1.000000 .
C8 C 0.38306(15) 0.44502(14) 0.63802(8) 0.0245(3) Uani 1.000000 .
H8 H 0.30756(15) 0.51888(14) 0.63771(8) 0.0294(3) Uiso 1.000000 R
C9 C 0.52873(16) 0.47370(14) 0.61625(8) 0.0259(3) Uani 1.000000 .
H9 H 0.55223(16) 0.56582(14) 0.60139(8) 0.0311(4) Uiso 1.000000 R
C10 C 0.63894(15) 0.36580(14) 0.61659(7) 0.0211(3) Uani 1.000000 .
C11 C 0.82374(19) 0.51463(17) 0.56983(10) 0.0367(4) Uani 1.000000 .
H11a H 0.7417(8) 0.5409(6) 0.5271(4) 0.0550(6) Uiso 1.000000 GR
H11b H 0.8265(15) 0.5846(3) 0.6092(2) 0.0550(6) Uiso 1.000000 GR
H11c H 0.9288(7) 0.5108(4) 0.5549(7) 0.0550(6) Uiso 1.000000 GR
C12 C 0.45827(15) 0.20557(14) 0.66019(8) 0.0226(3) Uani 1.000000 .
H12 H 0.43503(15) 0.11340(14) 0.67506(8) 0.0271(3) Uiso 1.000000 R
C13 C 0.60391(15) 0.23206(14) 0.63895(8) 0.0228(3) Uani 1.000000 .
H13 H 0.67989(15) 0.15845(14) 0.63972(8) 0.0274(3) Uiso 1.000000 R
C14 C 0.10224(16) 0.15217(14) 0.66163(7) 0.0229(3) Uani 1.000000 .
H14a H 0.18013(16) 0.07384(14) 0.67142(7) 0.0275(3) Uiso 1.000000 R
H14b H 0.01817(16) 0.13545(14) 0.69156(7) 0.0275(3) Uiso 1.000000 R
N15 N 0.02579(12) 0.15027(12) 0.58088(6) 0.0224(2) Uani 1.000000 .
C16 C -0.16280(16) 0.36222(14) 0.85139(9) 0.0276(3) Uani 1.000000 .
H16 H -0.27516(16) 0.37845(14) 0.83942(9) 0.0331(4) Uiso 1.000000 R
C17 C -0.07809(15) 0.34092(14) 0.79467(8) 0.0237(3) Uani 1.000000 .
H17 H -0.13092(15) 0.34246(14) 0.74428(8) 0.0285(3) Uiso 1.000000 R
C18 C 0.35281(15) 0.27888(13) 0.82113(7) 0.0207(3) Uani 1.000000 .
H18 H 0.45509(15) 0.26223(13) 0.80872(7) 0.0249(3) Uiso 1.000000 R
H1 H 0.392(2) 0.2945(19) 0.9333(11) 0.034(5) Uiso 1.000000 .


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
O1 C10 1.3751(15) . ?
O1 C11 1.4245(18) . ?
O2 N15 1.2280(15) . ?
O3 N15 1.2178(15) . ?
N1 C3 1.3758(17) . ?
N1 C18 1.3773(17) . ?
N1 H1 0.86(2) . ?
C1 H1a 0.9500 . ?
C1 C2 1.383(2) . ?
C1 C16 1.399(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.3964(18) . ?
C3 C4 1.4104(18) . ?
C4 C5 1.4383(17) . ?
C4 C17 1.4084(17) . ?
C5 C6 1.5146(18) . ?
C5 C18 1.3712(17) . ?
C6 H6 1.0000 . ?
C6 C7 1.5164(16) . ?
C6 C14 1.5262(18) . ?
C7 C8 1.3843(18) . ?
C7 C12 1.3947(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.3938(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.3877(18) . ?
C10 C13 1.3861(18) . ?
C11 H11a 0.9800 . ?
C11 H11b 0.9800 . ?
C11 H11c 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.3852(18) . ?
C13 H13 0.9500 . ?
C14 H14a 0.9900 . ?
C14 H14b 0.9900 . ?
C14 N15 1.5034(17) . ?
C16 H16 0.9500 . ?
C16 C17 1.3845(19) . ?
C17 H17 0.9500 . ?
C18 H18 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
C11 O1 C10 116.94(11) . . ?
C18 N1 C3 109.03(11) . . ?
H1 N1 C3 122.5(12) . . ?
H1 N1 C18 128.1(12) . . ?
C2 C1 H1a 119.37(8) . . ?
C16 C1 H1a 119.37(8) . . ?
C16 C1 C2 121.26(13) . . ?
H2 C2 C1 121.31(8) . . ?
C3 C2 C1 117.38(13) . . ?
C3 C2 H2 121.31(8) . . ?
C2 C3 N1 130.16(13) . . ?
C4 C3 N1 107.53(11) . . ?
C4 C3 C2 122.30(12) . . ?
C5 C4 C3 107.14(11) . . ?
C17 C4 C3 119.11(12) . . ?
C17 C4 C5 133.74(12) . . ?
C6 C5 C4 125.68(11) . . ?
C18 C5 C4 106.41(11) . . ?
C18 C5 C6 127.90(11) . . ?
H6 C6 C5 107.48(7) . . ?
C7 C6 C5 111.65(10) . . ?
C7 C6 H6 107.48(7) . . ?
C14 C6 C5 107.51(10) . . ?
C14 C6 H6 107.48(7) . . ?
C14 C6 C7 114.94(11) . . ?
C8 C7 C6 119.42(11) . . ?
C12 C7 C6 122.60(11) . . ?
C12 C7 C8 117.88(11) . . ?
H8 C8 C7 119.04(7) . . ?
C9 C8 C7 121.92(12) . . ?
C9 C8 H8 119.04(8) . . ?
H9 C9 C8 120.47(8) . . ?
C10 C9 C8 119.06(12) . . ?
C10 C9 H9 120.47(7) . . ?
C9 C10 O1 124.73(12) . . ?
C13 C10 O1 115.29(11) . . ?
C13 C10 C9 119.97(11) . . ?
H11a C11 O1 109.5 . . ?
H11b C11 O1 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 O1 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
H12 C12 C7 119.47(7) . . ?
C13 C12 C7 121.07(12) . . ?
C13 C12 H12 119.47(8) . . ?
C12 C13 C10 120.09(12) . . ?
H13 C13 C10 119.95(7) . . ?
H13 C13 C12 119.95(8) . . ?
H14a C14 C6 108.74(7) . . ?
H14b C14 C6 108.74(7) . . ?
H14b C14 H14a 107.6 . . ?
N15 C14 C6 114.04(11) . . ?
N15 C14 H14a 108.74(7) . . ?
N15 C14 H14b 108.74(6) . . ?
O3 N15 O2 123.75(12) . . ?
C14 N15 O2 119.71(11) . . ?
C14 N15 O3 116.54(11) . . ?
H16 C16 C1 119.20(8) . . ?
C17 C16 C1 121.60(13) . . ?
C17 C16 H16 119.20(8) . . ?
C16 C17 C4 118.34(13) . . ?
H17 C17 C4 120.83(8) . . ?
H17 C17 C16 120.83(8) . . ?
C5 C18 N1 109.88(11) . . ?
H18 C18 N1 125.06(7) . . ?
H18 C18 C5 125.06(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
