# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_CSMCRI-9
_database_code_depnum_ccdc_archive 'CCDC 2018308'
loop_
_audit_author_name
_audit_author_address
'Subhadip Neogi'
;CSIR CSMCRI
India
;
_audit_update_record             
;
2020-07-22 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;
_audit_creation_date             2020-01-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C27 H18 Cd1.5 N2 O7.5'
_chemical_formula_sum            'C27 H18 Cd1.5 N2 O7.5'
_chemical_formula_weight         659.07
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z-1/2
5 x+1/2,y+1/2,z
6 -x+1/2,y+1/2,-z+1/2
7 -x+1/2,-y+1/2,-z
8 x+1/2,-y+1/2,z-1/2

_symmetry_Int_Tables_number      15
_cell_length_a                   13.1243(12)
_cell_length_b                   25.790(2)
_cell_length_c                   20.1869(18)
_cell_angle_alpha                90
_cell_angle_beta                 106.870(3)
_cell_angle_gamma                90
_cell_volume                     6538.7(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9069
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      31.98
_cell_measurement_theta_min      2.31
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6513
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1273 before and 0.0740 after correction.
The Ratio of minimum to maximum transmission is 0.8725.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.3389
_exptl_crystal_description       BLOCKS
_exptl_crystal_F_000             2599.6178
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.12
_diffrn_reflns_av_R_equivalents  0.0617
_diffrn_reflns_av_unetI/netI     0.0483
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            65349
_diffrn_reflns_theta_full        33.2397
_diffrn_reflns_theta_max         33.24
_diffrn_reflns_theta_min         2.31
_diffrn_ambient_temperature      300.15
_diffrn_measured_fraction_theta_full 0.9882
_diffrn_measured_fraction_theta_max 0.9882
_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
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              39
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                8132
_reflns_number_total             12443
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_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  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         1.7746
_refine_diff_density_min         -1.3505
_refine_diff_density_rms         0.1316
_refine_ls_d_res_high            0.6483
_refine_ls_d_res_low             8.7995
_refine_ls_goodness_of_fit_ref   1.0610
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    36
_refine_ls_number_parameters     345
_refine_ls_number_reflns         12443
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0505
_refine_ls_restrained_S_all      1.0610
_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)+(0.0879P)²+4.3748P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1753
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C010(H010)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C00V(H00V), C00W(H00W), C10(H10),
 C12(H12), C13(H13), C16(H16), C17(H17), C19(H19), C20(H20), C60(H60), C62(H62)
2.c Idealised tetrahedral OH refined as rotating group:
 O7(H7a)
;
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.66104(2) 0.615871(9) 0.423903(13) 0.04410(9) Uani 1.000000 1 . . .
N1 N 0.6103(2) 0.29405(11) 0.38473(19) 0.0508(7) Uani 1.000000 1 . . .
O1 O 0.6973(7) 0.53762(14) 0.3918(4) 0.167(3) Uani 1.000000 1 . . .
C1 C 0.6471(4) 0.51324(14) 0.4239(2) 0.0599(10) Uani 1.000000 1 . . .
O2 O 0.6052(3) 0.53606(11) 0.4615(2) 0.0716(9) Uani 1.000000 1 . . .
Cd2 Cd 0.0 0.155900(13) 0.25 0.03995(9) Uani 1.000000 2 S T P
N2 N 0.7965(4) 0.63259(17) 0.5210(2) 0.0876(16) Uani 1.000000 1 . . .
C2 C 0.6389(4) 0.45530(15) 0.4167(3) 0.0617(11) Uani 1.000000 1 . . .
O3 O 0.1976(2) 0.14966(10) 0.32950(16) 0.0567(7) Uani 1.000000 1 . . .
C3 C 0.6932(6) 0.43005(18) 0.3764(4) 0.096(2) Uani 1.000000 1 . . .
H3 H 0.7364(6) 0.44897(18) 0.3560(4) 0.115(3) Uiso 1.000000 1 R . .
C4 C 0.6835(5) 0.37707(16) 0.3664(4) 0.0817(17) Uani 1.000000 1 . . .
H4 H 0.7203(5) 0.36053(16) 0.3393(4) 0.098(2) Uiso 1.000000 1 R . .
O4 O 0.12254(19) 0.22073(11) 0.27815(15) 0.0579(7) Uani 1.000000 1 . . .
C5 C 0.6198(3) 0.34877(13) 0.3962(2) 0.0484(8) Uani 1.000000 1 . . .
O5 O 1.0674(2) 0.18549(13) 0.45254(16) 0.0637(8) Uani 1.000000 1 . . .
C6 C 0.5668(3) 0.37337(14) 0.4374(2) 0.0491(8) Uani 1.000000 1 . . .
H6 H 0.5251(3) 0.35424(14) 0.4586(2) 0.0589(9) Uiso 1.000000 1 R . .
O6 O 0.9832(2) 0.14251(10) 0.35903(14) 0.0503(6) Uani 1.000000 1 . . .
C7 C 0.5760(3) 0.42649(15) 0.4468(2) 0.0504(8) Uani 1.000000 1 . . .
H7 H 0.5392(3) 0.44294(15) 0.4739(2) 0.0604(9) Uiso 1.000000 1 R . .
O7 O 1.1196(6) 0.6375(7) 0.7256(4) 0.252(6) Uani 1.000000 1 . . .
H7a H 1.1226(16) 0.611(4) 0.704(9) 0.302(7) Uiso 1.000000 1 GR . .
C8 C 0.5092(2) 0.27010(13) 0.36805(19) 0.0437(7) Uani 1.000000 1 . . .
O8 O 0.0 0.06997(19) 0.25 0.0944(19) Uani 1.000000 2 S T P
C9 C 0.4976(3) 0.21954(13) 0.3885(2) 0.0476(7) Uani 1.000000 1 . . .
H9 H 0.5571(3) 0.20106(13) 0.4138(2) 0.0571(9) Uiso 1.000000 1 R . .
C00C C 0.9862(3) 0.17783(14) 0.40390(18) 0.0450(7) Uani 1.000000 1 . . .
C00V C 0.8141(4) 0.67540(18) 0.5537(2) 0.0694(12) Uani 1.000000 1 . . .
H00V H 0.7752(4) 0.70423(18) 0.5330(2) 0.0832(15) Uiso 1.000000 1 R . .
C00W C 0.8871(4) 0.6818(2) 0.6179(3) 0.0763(14) Uani 1.000000 1 . . .
H00W H 0.8940(4) 0.7142(2) 0.6390(3) 0.0916(16) Uiso 1.000000 1 R . .
C00Z C 0.9464(5) 0.6438(3) 0.6496(4) 0.114(3) Uani 1.000000 1 . . .
C010 C 1.0230(6) 0.6474(4) 0.7216(4) 0.140(4) Uani 1.000000 1 . . .
H010 H 1.0311(6) 0.6851(4) 0.7206(4) 0.168(5) Uiso 1.000000 1 R . .
C10 C 0.3984(3) 0.19663(14) 0.37152(19) 0.0473(7) Uani 1.000000 1 . . .
H10 H 0.3918(3) 0.16281(14) 0.38571(19) 0.0567(9) Uiso 1.000000 1 R . .
C11 C 0.3085(2) 0.22306(13) 0.33373(18) 0.0427(6) Uani 1.000000 1 . . .
C12 C 0.3202(3) 0.27343(15) 0.3133(2) 0.0510(8) Uani 1.000000 1 . . .
H12 H 0.2606(3) 0.29189(15) 0.2882(2) 0.0613(10) Uiso 1.000000 1 R . .
C13 C 0.4191(3) 0.29650(14) 0.3298(2) 0.0511(8) Uani 1.000000 1 . . .
H13 H 0.4256(3) 0.33019(14) 0.3151(2) 0.0613(10) Uiso 1.000000 1 R . .
C14 C 0.2028(3) 0.19631(15) 0.31353(19) 0.0470(7) Uani 1.000000 1 . . .
C15 C 0.7029(2) 0.26484(13) 0.38908(19) 0.0447(7) Uani 1.000000 1 . . .
C16 C 0.7993(3) 0.27805(16) 0.4370(2) 0.0558(9) Uani 1.000000 1 . . .
H16 H 0.8022(3) 0.30595(16) 0.4667(2) 0.0670(11) Uiso 1.000000 1 R . .
C17 C 0.8903(3) 0.25011(16) 0.4408(2) 0.0559(9) Uani 1.000000 1 . . .
H17 H 0.9542(3) 0.25962(16) 0.4728(2) 0.0671(11) Uiso 1.000000 1 R . .
C18 C 0.8880(3) 0.20835(13) 0.39801(18) 0.0428(7) Uani 1.000000 1 . . .
C19 C 0.7917(3) 0.19475(14) 0.35075(19) 0.0465(7) Uani 1.000000 1 . . .
H19 H 0.7887(3) 0.16615(14) 0.32219(19) 0.0558(9) Uiso 1.000000 1 R . .
C20 C 0.7006(3) 0.22285(15) 0.34549(19) 0.0482(7) Uani 1.000000 1 . . .
H20 H 0.6373(3) 0.21373(15) 0.31267(19) 0.0578(9) Uiso 1.000000 1 R . .
C60 C 0.8595(13) 0.5947(4) 0.5512(7) 0.298(12) Uani 1.000000 1 . . .
H60 H 0.8507(13) 0.5624(4) 0.5297(7) 0.357(14) Uiso 1.000000 1 R . .
C62 C 0.9373(12) 0.6001(5) 0.6124(7) 0.291(12) Uani 1.000000 1 . . .
H62 H 0.9849(12) 0.5731(5) 0.6287(7) 0.349(14) Uiso 1.000000 1 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
Cd1 O1 2.213(4) . ?
Cd1 C1 2.653(4) . ?
Cd1 O2 2.382(3) . ?
Cd1 N2 2.274(4) . ?
Cd1 O3 2.270(3) 5 ?
Cd1 O5 2.341(3) 5_455 ?
Cd1 O6 2.421(3) 5_455 ?
N1 C5 1.429(4) . ?
N1 C8 1.414(4) . ?
N1 C15 1.411(4) . ?
O1 C1 1.224(6) . ?
C1 O2 1.211(5) . ?
C1 C2 1.502(5) . ?
Cd2 O4 2.275(3) . ?
Cd2 O4 2.275(3) 2 ?
Cd2 O6 2.301(3) 1_455 ?
Cd2 O6 2.301(3) 2_655 ?
Cd2 O8 2.216(5) . ?
N2 C00V 1.272(6) . ?
N2 C60 1.310(9) . ?
C2 C3 1.390(7) . ?
C2 C7 1.376(6) . ?
O3 C14 1.253(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.374(6) . ?
O4 C14 1.257(4) . ?
C5 C6 1.383(6) . ?
O5 C00C 1.238(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.384(5) . ?
O6 C00C 1.277(4) . ?
C7 H7 0.9300 . ?
O7 H7a 0.8200 . ?
O7 C010 1.272(11) . ?
C8 C9 1.389(5) . ?
C8 C13 1.388(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(5) . ?
C00C C18 1.485(5) . ?
C00V H00V 0.9300 . ?
C00V C00W 1.380(6) . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.300(8) . ?
C00Z C010 1.510(8) . ?
C00Z C62 1.339(11) . ?
C010 C010 1.444(19) 2_756 ?
C010 H010 0.9800 . ?
C10 H10 0.9300 . ?
C10 C11 1.384(5) . ?
C11 C12 1.385(5) . ?
C11 C14 1.496(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(5) . ?
C13 H13 0.9300 . ?
C15 C16 1.394(5) . ?
C15 C20 1.390(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.378(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.376(5) . ?
C18 C19 1.390(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.375(5) . ?
C20 H20 0.9300 . ?
C60 H60 0.9300 . ?
C60 C62 1.363(10) . ?
C62 H62 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Cd1 O1 27.25(15) . . ?
O2 Cd1 O1 54.37(14) . . ?
O2 Cd1 C1 27.15(12) . . ?
N2 Cd1 O1 104.2(3) . . ?
N2 Cd1 C1 103.04(15) . . ?
N2 Cd1 O2 97.19(17) . . ?
O3 Cd1 O1 89.35(14) 5 . ?
O3 Cd1 C1 114.50(12) 5 . ?
O3 Cd1 O2 139.37(11) 5 . ?
O3 Cd1 N2 110.38(17) 5 . ?
O5 Cd1 O1 160.8(2) 5_455 . ?
O5 Cd1 C1 136.39(13) 5_455 . ?
O5 Cd1 O2 110.61(12) 5_455 . ?
O5 Cd1 N2 88.67(13) 5_455 . ?
O5 Cd1 O3 99.60(11) 5_455 5 ?
O6 Cd1 O1 110.8(2) 5_455 . ?
O6 Cd1 C1 103.16(12) 5_455 . ?
O6 Cd1 O2 94.59(11) 5_455 . ?
O6 Cd1 N2 143.40(13) 5_455 . ?
O6 Cd1 O3 80.92(10) 5_455 5 ?
O6 Cd1 O5 54.78(9) 5_455 5_455 ?
C8 N1 C5 120.1(3) . . ?
C15 N1 C5 119.0(3) . . ?
C15 N1 C8 120.9(3) . . ?
C1 O1 Cd1 96.8(3) . . ?
O1 C1 Cd1 55.9(2) . . ?
O2 C1 Cd1 63.8(2) . . ?
O2 C1 O1 119.6(4) . . ?
C2 C1 Cd1 174.5(3) . . ?
C2 C1 O1 119.6(4) . . ?
C2 C1 O2 120.8(4) . . ?
C1 O2 Cd1 89.0(3) . . ?
O4 Cd2 O4 85.38(14) 2 . ?
O6 Cd2 O4 95.29(10) 2_655 . ?
O6 Cd2 O4 97.38(10) 1_455 . ?
O6 Cd2 O4 97.38(10) 2_655 2 ?
O6 Cd2 O4 95.29(10) 1_455 2 ?
O6 Cd2 O6 162.74(13) 1_455 2_655 ?
O8 Cd2 O4 137.31(7) . 2 ?
O8 Cd2 O4 137.31(7) . . ?
O8 Cd2 O6 81.37(7) . 1_455 ?
O8 Cd2 O6 81.37(7) . 2_655 ?
C00V N2 Cd1 126.2(3) . . ?
C60 N2 Cd1 119.3(4) . . ?
C60 N2 C00V 114.3(5) . . ?
C3 C2 C1 119.2(4) . . ?
C7 C2 C1 122.0(4) . . ?
C7 C2 C3 118.8(4) . . ?
C14 O3 Cd1 128.7(2) . 5_445 ?
H3 C3 C2 119.7(3) . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7(3) . . ?
H4 C4 C3 119.9(3) . . ?
C5 C4 C3 120.2(4) . . ?
C5 C4 H4 119.9(2) . . ?
C14 O4 Cd2 100.9(2) . . ?
C4 C5 N1 119.3(4) . . ?
C6 C5 N1 121.0(3) . . ?
C6 C5 C4 119.7(3) . . ?
C00C O5 Cd1 94.3(2) . 5_545 ?
H6 C6 C5 120.0(2) . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 H6 120.0(2) . . ?
Cd2 O6 Cd1 102.42(10) 2_655 5_545 ?
C00C O6 Cd1 89.6(2) . 5_545 ?
C00C O6 Cd2 125.4(2) . 2_655 ?
C6 C7 C2 120.8(4) . . ?
H7 C7 C2 119.6(2) . . ?
H7 C7 C6 119.6(2) . . ?
C010 O7 H7a 109.5 . . ?
C9 C8 N1 121.0(3) . . ?
C13 C8 N1 120.5(3) . . ?
C13 C8 C9 118.5(3) . . ?
H9 C9 C8 119.84(19) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.8(2) . . ?
O6 C00C O5 121.2(3) . . ?
C18 C00C O5 120.4(3) . . ?
C18 C00C O6 118.3(3) . . ?
H00V C00V N2 117.9(3) . . ?
C00W C00V N2 124.3(5) . . ?
C00W C00V H00V 117.9(3) . . ?
H00W C00W C00V 119.2(3) . . ?
C00Z C00W C00V 121.7(5) . . ?
C00Z C00W H00W 119.2(3) . . ?
C010 C00Z C00W 124.3(6) . . ?
C62 C00Z C00W 114.5(6) . . ?
C62 C00Z C010 121.1(6) . . ?
C00Z C010 O7 115.0(8) . . ?
C010 C010 O7 126.0(7) 2_756 . ?
C010 C010 C00Z 116.7(9) 2_756 . ?
H010 C010 O7 95.0(9) . . ?
H010 C010 C00Z 95.0(5) . . ?
H10 C10 C9 119.4(2) . . ?
C11 C10 C9 121.2(3) . . ?
C11 C10 H10 119.4(2) . . ?
C12 C11 C10 118.4(3) . . ?
C14 C11 C10 119.9(3) . . ?
C14 C11 C12 121.7(3) . . ?
H12 C12 C11 119.62(19) . . ?
C13 C12 C11 120.8(3) . . ?
C13 C12 H12 119.6(2) . . ?
C12 C13 C8 120.8(3) . . ?
H13 C13 C8 119.6(2) . . ?
H13 C13 C12 119.6(2) . . ?
O4 C14 O3 121.8(3) . . ?
C11 C14 O3 119.3(3) . . ?
C11 C14 O4 118.8(3) . . ?
C16 C15 N1 120.3(3) . . ?
C20 C15 N1 121.1(3) . . ?
C20 C15 C16 118.6(3) . . ?
H16 C16 C15 119.7(2) . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7(2) . . ?
H17 C17 C16 119.5(2) . . ?
C18 C17 C16 120.9(3) . . ?
C18 C17 H17 119.5(2) . . ?
C17 C18 C00C 120.3(3) . . ?
C19 C18 C00C 121.1(3) . . ?
C19 C18 C17 118.6(3) . . ?
H19 C19 C18 119.4(2) . . ?
C20 C19 C18 121.1(3) . . ?
C20 C19 H19 119.4(2) . . ?
C19 C20 C15 120.2(3) . . ?
H20 C20 C15 119.90(19) . . ?
H20 C20 C19 119.9(2) . . ?
H60 C60 N2 118.3(4) . . ?
C62 C60 N2 123.4(7) . . ?
C62 C60 H60 118.3(5) . . ?
C60 C62 C00Z 121.1(8) . . ?
H62 C62 C00Z 119.4(4) . . ?
H62 C62 C60 119.4(5) . . ?

_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 -0.265 0.000 -0.516 1133.4 235.7 ?
2 -0.775 0.500 -0.549 1133.4 235.7 ?


_olex2_submission_special_instructions 'No special instructions were received'
