# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_s
_audit_block_doi                 10.5517/ccdc.csd.cc20yc2f
_database_code_depnum_ccdc_archive 'CCDC 1875254'
_audit_update_record             
;
2018-10-25 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_audit_creation_date             2018-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C H2 Cl2), 2(C24 H17 O)'
_chemical_formula_sum            'C50 H38 Cl4 O2'
_chemical_formula_weight         812.60
_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 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.4049(5)
_cell_length_b                   14.7394(9)
_cell_length_c                   17.7022(11)
_cell_angle_alpha                108.851(2)
_cell_angle_beta                 101.726(2)
_cell_angle_gamma                93.378(2)
_cell_volume                     2013.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9713
_cell_measurement_temperature    153
_cell_measurement_theta_max      68.416
_cell_measurement_theta_min      2.714
_shelx_estimated_absorpt_T_max   0.468
_shelx_estimated_absorpt_T_min   0.317
_exptl_absorpt_coefficient_mu    2.988
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0993 before and 0.0819 after correction. The Ratio of minimum to maximum transmission is 0.8505. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59479
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.427
_diffrn_reflns_theta_min         3.197
_diffrn_ambient_temperature      152.89
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6862
_reflns_number_total             7250
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.590
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         7250
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0884
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1358P)²+4.5641P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2502
_refine_ls_wR_factor_ref         0.2522
_refine_special_details          ?
_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. Uiso/Uaniso restraints and constraints
Uanis(C01K) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(H00R)=Sof(O0)=1-FVAR(1)
 Sof(O006)=Sof(H00V)=FVAR(1)
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=1-FVAR(2)
 Sof(C01J)=Sof(H01B)=Sof(H01D)=Sof(H01E)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C01I(H01N,H01O), C01K(H01P,H01Q)
4.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00K(H00K), C00M(H00M), C00O(H00O), C00R(H00R),
 C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011), C012(H012), C013(H013), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01G),
 C01C(H01C), C01D(H01H), C01E(H01I), C01F(H01F), C01H(H01M)
4.c Idealised Me refined as rotating group:
 C01G(H01J,H01K,H01L), C01J(H01B,H01D,H01E), C0AA(H0AA,H0AB,H0AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
Cl01 Cl 0.30767(17) 0.41038(10) 0.79667(8) 0.0656(4) Uani 1 1 d . . . . .
Cl02 Cl 0.4412(2) 0.4194(2) 0.66169(10) 0.1142(8) Uani 1 1 d . . . . .
Cl03 Cl 0.5433(2) 0.14724(15) 0.54853(12) 0.0982(6) Uani 1 1 d . . . . .
Cl00 Cl 0.1810(3) 0.14842(19) 0.51561(13) 0.1206(8) Uani 1 1 d . . . . .
O005 O 0.8142(3) 0.47458(16) 0.84480(13) 0.0292(5) Uani 1 1 d . . . . .
O006 O 1.0934(4) -0.4445(2) 0.37871(18) 0.0356(10) Uani 0.782(8) 1 d . . P A 1
C007 C 0.9780(4) -0.2546(2) 0.78182(18) 0.0222(6) Uani 1 1 d . . . . .
C008 C 1.0217(4) -0.3249(2) 0.71424(18) 0.0221(6) Uani 1 1 d . . . . .
C009 C 0.4976(4) 0.2314(2) 0.88497(19) 0.0233(6) Uani 1 1 d . . . . .
C00A C 0.8852(4) 0.4170(2) 0.95514(19) 0.0231(6) Uani 1 1 d . . . . .
C00B C 0.7633(4) 0.3286(2) 0.90781(18) 0.0226(6) Uani 1 1 d . . . . .
C00C C 1.0240(4) 0.5712(2) 0.96655(19) 0.0238(6) Uani 1 1 d . . . . .
H00C H 1.0403 0.6197 0.9432 0.029 Uiso 1 1 calc R . . . .
C00D C 0.9095(4) 0.4894(2) 0.92180(18) 0.0237(6) Uani 1 1 d . . . . .
C00E C 1.0895(4) -0.2250(2) 0.86080(18) 0.0249(6) Uani 1 1 d . . . . .
H00E H 1.0617 -0.1794 0.9064 0.030 Uiso 1 1 calc R . . . .
C00F C 0.9090(4) -0.3618(2) 0.63727(18) 0.0234(6) Uani 1 1 d . . . . .
C00G C 0.6815(4) 0.1713(2) 0.79515(19) 0.0251(6) Uani 1 1 d . . . . .
C00H C 0.6150(4) 0.3166(2) 0.93085(18) 0.0220(6) Uani 1 1 d . . . . .
C00I C 0.7519(4) -0.3332(2) 0.62801(18) 0.0263(7) Uani 1 1 d . . . . .
C00J C 0.7973(4) 0.2569(2) 0.84012(19) 0.0242(6) Uani 1 1 d . . . . .
C00K C 0.3451(4) 0.2247(2) 0.9090(2) 0.0272(7) Uani 1 1 d . . . . .
H00K H 0.2651 0.1698 0.8790 0.033 Uiso 1 1 calc R . . . .
C00L C 0.5319(4) 0.1599(2) 0.81767(19) 0.0246(6) Uani 1 1 d . . . . .
C00M C 0.5744(4) 0.3880(2) 0.99834(19) 0.0248(6) Uani 1 1 d . . . . .
H00M H 0.6512 0.4442 1.0295 0.030 Uiso 1 1 calc R . . . .
C00N C 0.8256(4) -0.2197(2) 0.77043(18) 0.0239(6) Uani 1 1 d . . . . .
C00O C 1.1782(4) -0.3578(2) 0.7280(2) 0.0267(7) Uani 1 1 d . . . . .
H00O H 1.2116 -0.4012 0.6831 0.032 Uiso 1 1 calc R . . . .
C00P C 0.9554(4) -0.4334(2) 0.56649(17) 0.0236(6) Uani 1 1 d . . . . .
C00Q C 0.7876(4) -0.1411(2) 0.84001(18) 0.0256(7) Uani 1 1 d . . . . .
C00R C 1.0435(4) -0.4702(2) 0.43909(18) 0.0246(6) Uani 1 1 d . . . . .
H00R H 1.0735 -0.4494 0.3978 0.030 Uiso 0.218(8) 1 calc R . P A 2
C00S C 0.4287(4) 0.3778(2) 1.0192(2) 0.0280(7) Uani 1 1 d . . . . .
H00S H 0.4051 0.4263 1.0643 0.034 Uiso 1 1 calc R . . . .
C00T C 0.7109(4) -0.2597(2) 0.69489(19) 0.0267(7) Uani 1 1 d . . . . .
C00U C 0.9472(4) 0.2658(2) 0.8148(2) 0.0306(7) Uani 1 1 d . . . . .
H00U H 1.0245 0.3224 0.8432 0.037 Uiso 1 1 calc R . . . .
C00V C 0.9985(4) -0.4042(2) 0.50496(18) 0.0244(6) Uani 1 1 d . . . . .
H00V H 0.9971 -0.3387 0.5080 0.029 Uiso 0.782(8) 1 calc R . P A 1
C00W C 0.3126(4) 0.2948(2) 0.9735(2) 0.0301(7) Uani 1 1 d . . . . .
H00W H 0.2109 0.2881 0.9881 0.036 Uiso 1 1 calc R . . . .
C00X C 0.4079(4) 0.0724(2) 0.7692(2) 0.0259(7) Uani 1 1 d . . . . .
C00Y C 0.6916(4) -0.1626(2) 0.8888(2) 0.0316(7) Uani 1 1 d . . . . .
H00Y H 0.6459 -0.2276 0.8767 0.038 Uiso 1 1 calc R . . . .
C00Z C 1.2349(4) -0.2609(2) 0.8716(2) 0.0295(7) Uani 1 1 d . . . . .
H00Z H 1.3065 -0.2410 0.9247 0.035 Uiso 1 1 calc R . . . .
C010 C 0.3732(4) 0.0028(2) 0.8029(2) 0.0308(7) Uani 1 1 d . . . . .
H010 H 0.4303 0.0095 0.8570 0.037 Uiso 1 1 calc R . . . .
C011 C 1.2801(4) -0.3279(2) 0.8042(2) 0.0306(7) Uani 1 1 d . . . . .
H011 H 1.3822 -0.3521 0.8123 0.037 Uiso 1 1 calc R . . . .
C012 C 0.6617(4) -0.0897(3) 0.9551(2) 0.0342(8) Uani 1 1 d . . . . .
H012 H 0.5970 -0.1054 0.9885 0.041 Uiso 1 1 calc R . . . .
C013 C 0.8517(4) -0.0455(2) 0.8579(2) 0.0313(7) Uani 1 1 d . . . . .
H013 H 0.9176 -0.0298 0.8250 0.038 Uiso 1 1 calc R . . . .
C014 C 0.3253(4) 0.0601(3) 0.6893(2) 0.0340(8) Uani 1 1 d . . . . .
H014 H 0.3487 0.1067 0.6651 0.041 Uiso 1 1 calc R . . . .
C015 C 0.7241(4) 0.0988(3) 0.7297(2) 0.0341(8) Uani 1 1 d . . . . .
H015 H 0.6495 0.0413 0.7002 0.041 Uiso 1 1 calc R . . . .
C016 C 0.9811(4) 0.1952(3) 0.7511(2) 0.0359(8) Uani 1 1 d . . . . .
H016 H 1.0810 0.2032 0.7352 0.043 Uiso 1 1 calc R . . . .
C017 C 0.7253(4) 0.0047(3) 0.9728(2) 0.0354(8) Uani 1 1 d . . . . .
H017 H 0.7048 0.0543 1.0182 0.042 Uiso 1 1 calc R . . . .
C018 C 0.5488(4) -0.2322(3) 0.6823(2) 0.0340(8) Uani 1 1 d . . . . .
H018 H 0.5208 -0.1821 0.7249 0.041 Uiso 1 1 calc R . . . .
C019 C 0.6278(4) -0.3769(3) 0.5539(2) 0.0344(8) Uani 1 1 d . . . . .
H019 H 0.6526 -0.4256 0.5092 0.041 Uiso 1 1 calc R . . . .
C01A C 0.8198(5) 0.0273(3) 0.9237(2) 0.0374(8) Uani 1 1 d . . . . .
H01A H 0.8626 0.0927 0.9351 0.045 Uiso 1 1 calc R . . . .
C01B C 0.1726(4) -0.0881(3) 0.6792(2) 0.0378(8) Uani 1 1 d . . . . .
H01G H 0.0915 -0.1423 0.6489 0.045 Uiso 1 1 calc R . . . .
C01C C 0.4747(5) -0.3501(3) 0.5461(2) 0.0412(9) Uani 1 1 d . . . . .
H01C H 0.3937 -0.3813 0.4966 0.049 Uiso 1 1 calc R . . . .
C01D C 0.2551(4) -0.0767(3) 0.7578(2) 0.0362(8) Uani 1 1 d . . . . .
H01H H 0.2311 -0.1236 0.7816 0.043 Uiso 1 1 calc R . . . .
C01E C 0.8691(5) 0.1098(3) 0.7082(2) 0.0386(8) Uani 1 1 d . . . . .
H01I H 0.8948 0.0601 0.6645 0.046 Uiso 1 1 calc R . . . .
C01F C 0.4352(5) -0.2763(3) 0.6109(2) 0.0400(9) Uani 1 1 d . . . . .
H01F H 0.3284 -0.2576 0.6043 0.048 Uiso 1 1 calc R . . . .
C01G C 0.8460(5) 0.5444(3) 0.8074(2) 0.0393(9) Uani 1 1 d . . . . .
H01J H 0.7712 0.5263 0.7530 0.059 Uiso 1 1 calc GR . . . .
H01K H 0.9596 0.5464 0.8016 0.059 Uiso 1 1 calc GR . . . .
H01L H 0.8290 0.6083 0.8418 0.059 Uiso 1 1 calc GR . . . .
C01H C 0.2083(5) -0.0205(3) 0.6446(2) 0.0398(8) Uani 1 1 d . . . . .
H01M H 0.1528 -0.0288 0.5900 0.048 Uiso 1 1 calc R . . . .
C01I C 0.4434(6) 0.3634(4) 0.7362(3) 0.0575(12) Uani 1 1 d . . . . .
H01N H 0.4114 0.2927 0.7087 0.069 Uiso 1 1 calc R . . . .
H01O H 0.5556 0.3746 0.7713 0.069 Uiso 1 1 calc R . . . .
C01J C 1.0809(7) -0.3482(4) 0.3789(3) 0.0408(15) Uani 0.760(12) 1 d . . P A 1
H01B H 1.1507 -0.3021 0.4298 0.061 Uiso 0.760(12) 1 calc GR . P A 1
H01D H 0.9667 -0.3359 0.3753 0.061 Uiso 0.760(12) 1 calc GR . P A 1
H01E H 1.1166 -0.3406 0.3317 0.061 Uiso 0.760(12) 1 calc GR . P A 1
C01K C 0.3497(13) 0.1318(7) 0.4745(4) 0.120(3) Uani 1 1 d . U . . .
H01P H 0.3584 0.1780 0.4451 0.143 Uiso 1 1 calc R . . . .
H01Q H 0.3322 0.0657 0.4335 0.143 Uiso 1 1 calc R . . . .
O0 O 0.9987(13) -0.3088(6) 0.5096(6) 0.024(3) Uani 0.218(8) 1 d . . P A 2
C0AA C 1.040(2) -0.2832(11) 0.4432(10) 0.038(5) Uani 0.240(12) 1 d . . P A 2
H0AA H 0.9656 -0.3235 0.3912 0.058 Uiso 0.240(12) 1 calc GR . P A 2
H0AB H 1.1532 -0.2938 0.4411 0.058 Uiso 0.240(12) 1 calc GR . P A 2
H0AC H 1.0290 -0.2149 0.4522 0.058 Uiso 0.240(12) 1 calc GR . P A 2


_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
Cl01 C01I 1.743(5) . ?
Cl02 C01I 1.766(6) . ?
Cl03 C01K 1.821(10) . ?
Cl00 C01K 1.716(10) . ?
O005 C00D 1.375(4) . ?
O005 C01G 1.432(4) . ?
O006 C00R 1.374(4) . ?
O006 C01J 1.428(6) . ?
C007 C008 1.435(4) . ?
C007 C00E 1.431(4) . ?
C007 C00N 1.409(4) . ?
C008 C00F 1.409(4) . ?
C008 C00O 1.430(4) . ?
C009 C00H 1.442(4) . ?
C009 C00K 1.438(4) . ?
C009 C00L 1.406(4) . ?
C00A C00B 1.497(4) . ?
C00A C00C 1.390(4) 2_767 ?
C00A C00D 1.400(4) . ?
C00B C00H 1.406(4) . ?
C00B C00J 1.411(4) . ?
C00C C00A 1.390(4) 2_767 ?
C00C C00D 1.394(4) . ?
C00E C00Z 1.363(5) . ?
C00F C00I 1.404(4) . ?
C00F C00P 1.492(4) . ?
C00G C00J 1.437(4) . ?
C00G C00L 1.411(5) . ?
C00G C015 1.423(5) . ?
C00H C00M 1.431(4) . ?
C00I C00T 1.441(4) . ?
C00I C019 1.429(4) . ?
C00J C00U 1.433(5) . ?
C00K C00W 1.359(5) . ?
C00L C00X 1.500(4) . ?
C00M C00S 1.362(5) . ?
C00N C00Q 1.498(4) . ?
C00N C00T 1.402(4) . ?
C00O C011 1.361(5) . ?
C00P C00R 1.394(5) 2_746 ?
C00P C00V 1.396(4) . ?
C00Q C00Y 1.387(5) . ?
C00Q C013 1.390(5) . ?
C00R C00P 1.394(5) 2_746 ?
C00R C00V 1.392(4) . ?
C00S C00W 1.415(5) . ?
C00T C018 1.438(5) . ?
C00U C016 1.357(5) . ?
C00V O0 1.382(9) . ?
C00X C010 1.386(5) . ?
C00X C014 1.392(5) . ?
C00Y C012 1.391(5) . ?
C00Z C011 1.418(5) . ?
C010 C01D 1.390(5) . ?
C012 C017 1.373(5) . ?
C013 C01A 1.390(5) . ?
C014 C01H 1.394(5) . ?
C015 C01E 1.364(5) . ?
C016 C01E 1.415(5) . ?
C017 C01A 1.391(6) . ?
C018 C01F 1.356(5) . ?
C019 C01C 1.361(5) . ?
C01B C01D 1.374(6) . ?
C01B C01H 1.374(6) . ?
C01C C01F 1.415(5) . ?
O0 C0AA 1.441(18) . ?

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
C00D O005 C01G 116.8(3) . . ?
C00R O006 C01J 118.1(3) . . ?
C00E C007 C008 118.3(3) . . ?
C00N C007 C008 120.1(3) . . ?
C00N C007 C00E 121.5(3) . . ?
C00F C008 C007 119.8(3) . . ?
C00F C008 C00O 121.7(3) . . ?
C00O C008 C007 118.5(3) . . ?
C00K C009 C00H 117.7(3) . . ?
C00L C009 C00H 120.1(3) . . ?
C00L C009 C00K 122.2(3) . . ?
C00C C00A C00B 120.3(3) 2_767 . ?
C00C C00A C00D 118.8(3) 2_767 . ?
C00D C00A C00B 120.8(3) . . ?
C00H C00B C00A 120.1(3) . . ?
C00H C00B C00J 119.9(3) . . ?
C00J C00B C00A 120.0(3) . . ?
C00A C00C C00D 121.0(3) 2_767 . ?
O005 C00D C00A 116.2(3) . . ?
O005 C00D C00C 123.7(3) . . ?
C00C C00D C00A 120.1(3) . . ?
C00Z C00E C007 121.1(3) . . ?
C008 C00F C00P 119.9(3) . . ?
C00I C00F C008 119.9(3) . . ?
C00I C00F C00P 120.2(3) . . ?
C00L C00G C00J 119.9(3) . . ?
C00L C00G C015 121.8(3) . . ?
C015 C00G C00J 118.3(3) . . ?
C00B C00H C009 120.0(3) . . ?
C00B C00H C00M 121.8(3) . . ?
C00M C00H C009 118.2(3) . . ?
C00F C00I C00T 120.1(3) . . ?
C00F C00I C019 121.7(3) . . ?
C019 C00I C00T 118.2(3) . . ?
C00B C00J C00G 120.1(3) . . ?
C00B C00J C00U 121.8(3) . . ?
C00U C00J C00G 118.0(3) . . ?
C00W C00K C009 121.7(3) . . ?
C009 C00L C00G 120.0(3) . . ?
C009 C00L C00X 119.8(3) . . ?
C00G C00L C00X 120.2(3) . . ?
C00S C00M C00H 121.8(3) . . ?
C007 C00N C00Q 119.3(3) . . ?
C00T C00N C007 119.9(3) . . ?
C00T C00N C00Q 120.8(3) . . ?
C011 C00O C008 121.1(3) . . ?
C00R C00P C00F 120.7(3) 2_746 . ?
C00R C00P C00V 119.2(3) 2_746 . ?
C00V C00P C00F 120.2(3) . . ?
C00Y C00Q C00N 120.8(3) . . ?
C00Y C00Q C013 119.0(3) . . ?
C013 C00Q C00N 120.2(3) . . ?
O006 C00R C00P 116.8(3) . 2_746 ?
O006 C00R C00V 122.9(3) . . ?
C00V C00R C00P 120.2(3) . 2_746 ?
C00M C00S C00W 120.0(3) . . ?
C00N C00T C00I 119.9(3) . . ?
C00N C00T C018 122.0(3) . . ?
C018 C00T C00I 118.1(3) . . ?
C016 C00U C00J 121.5(3) . . ?
C00R C00V C00P 120.6(3) . . ?
O0 C00V C00P 120.0(5) . . ?
O0 C00V C00R 119.4(5) . . ?
C00K C00W C00S 120.6(3) . . ?
C010 C00X C00L 120.9(3) . . ?
C010 C00X C014 119.0(3) . . ?
C014 C00X C00L 120.1(3) . . ?
C00Q C00Y C012 120.5(3) . . ?
C00E C00Z C011 120.5(3) . . ?
C00X C010 C01D 120.2(3) . . ?
C00O C011 C00Z 120.4(3) . . ?
C017 C012 C00Y 120.4(3) . . ?
C00Q C013 C01A 120.3(3) . . ?
C00X C014 C01H 120.1(3) . . ?
C01E C015 C00G 121.8(3) . . ?
C00U C016 C01E 120.5(3) . . ?
C012 C017 C01A 119.6(3) . . ?
C01F C018 C00T 121.4(3) . . ?
C01C C019 C00I 121.3(3) . . ?
C013 C01A C017 120.2(3) . . ?
C01H C01B C01D 119.6(3) . . ?
C019 C01C C01F 120.6(3) . . ?
C01B C01D C010 120.7(3) . . ?
C015 C01E C016 120.0(3) . . ?
C018 C01F C01C 120.4(3) . . ?
C01B C01H C014 120.5(4) . . ?
Cl01 C01I Cl02 110.0(3) . . ?
Cl00 C01K Cl03 115.1(4) . . ?
C00V O0 C0AA 117.7(8) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
