# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_rc63
_database_code_depnum_ccdc_archive 'CCDC 2222211'
loop_
_audit_author_name
_audit_author_address
'Vinod Kumar'
;University of Hyderabad
India
;
_audit_update_record             
;
2022-11-25 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
_audit_creation_date             2021-10-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            CF3OMe
_chemical_name_systematic        
(Z)-3-(3',5'-bis(trifluoromethyl)-[1,1'-biphenyl]-4-yl)-2-(4-methoxyphenyl)acrylonitrile
_chemical_formula_moiety         '2(C24 H15 F6 N O)'
_chemical_formula_sum            'C48 H30 F12 N2 O2'
_chemical_formula_weight         894.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 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      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                   9.3611(3)
_cell_length_b                   14.6945(4)
_cell_length_c                   15.1518(5)
_cell_angle_alpha                74.944(2)
_cell_angle_beta                 87.503(2)
_cell_angle_gamma                88.666(2)
_cell_volume                     2010.62(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14781
_cell_measurement_temperature    120(3)
_cell_measurement_theta_max      26.9100
_cell_measurement_theta_min      2.1640
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.973
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81271
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33649
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.960
_diffrn_reflns_theta_min         2.178
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  39.00   0.50    4.75    --  -14.97 -15.00  30.00   50
  2  ω     39.00  71.00   0.50    4.75    --   16.22  45.00  30.00   64
  3  ω     -5.00  20.00   0.50    4.75    --   16.22  61.00 -60.00   50
  4  ω     23.00  71.00   0.50    4.75    --   16.22  61.00 -60.00   96
  5  ω     -9.00  17.00   0.50    4.75    --   16.22  61.00-150.00   52
  6  ω    -10.00  16.00   0.50    4.75    --   16.22  61.00-180.00   52
  7  ω     32.00  85.00   0.50    4.75    --   16.22  61.00-180.00  106
  8  ω     49.00  81.00   0.50    4.75    --   16.22  61.00-150.00   64
  9  ω    -11.00  87.00   0.50    4.75    --   16.22  77.00-180.00  196
 10  ω    -45.00  18.00   0.50    4.75    --   16.22 -30.00-150.00  126
 11  ω     29.00  60.00   0.50    4.75    --   16.22-131.00 -78.00   62
 12  ω     39.00  65.00   0.50    4.75    --   16.22-125.00 -60.00   52
 13  ω     -3.00  22.00   0.50    4.75    --   16.22 -94.00 -60.00   50
 14  ω    -37.00  21.00   0.50    4.75    --  -14.97 -94.00 -30.00  116
 15  ω    -54.00  36.00   0.50    4.75    --   16.22 -45.00 -30.00  180
 16  ω    -27.00   6.00   0.50    4.75    --  -14.97 -45.00  60.00   66
 17  ω    -37.00  22.00   0.50    4.75    --  -14.97 -94.00  90.00  118
 18  ω     17.00  49.00   0.50    4.75    --   16.22-138.00 106.00   64
 19  ω    -78.00 -35.00   0.50    4.75    --  -14.97 -45.00  60.00   86
 20  ω    -93.00  -3.00   0.50    4.75    --  -14.97 -15.00  30.00  180
 21  ω    -86.00   2.00   0.50    4.75    --  -14.97 -30.00 -30.00  176
 22  ω    -54.00  39.00   0.50    4.75    --   16.22 -30.00-120.00  186
 23  ω    -66.00 -39.00   0.50    4.75    --  -14.97 131.00  -7.00   54
 24  ω    -67.00 -40.00   0.50    4.75    --  -14.97 125.00 -90.00   54
 25  ω    -42.00 -15.00   0.50    4.75    --   16.22 132.00  81.05   54
 26  ω     47.00  74.00   0.50    4.75    --   16.22  45.00 150.00   54
 27  ω     11.00  36.00   0.50    4.75    --   16.22  45.00 150.00   50
 28  ω    -69.00 -40.00   0.50    4.75    --  -14.97 138.00 167.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0086523000
_diffrn_orient_matrix_UB_12      -0.0234390000
_diffrn_orient_matrix_UB_13      -0.0353644000
_diffrn_orient_matrix_UB_21      0.0077304000
_diffrn_orient_matrix_UB_22      -0.0436604000
_diffrn_orient_matrix_UB_23      0.0331868000
_diffrn_orient_matrix_UB_31      -0.0749563000
_diffrn_orient_matrix_UB_32      -0.0065815000
_diffrn_orient_matrix_UB_33      0.0012486000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6234
_reflns_number_total             8363
_reflns_odcompleteness_completeness 99.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0910P)²+1.1786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.1935
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00J(H00J), C00K(H00K), C00M(H00M), C00O(H00O), C00Q(H00Q),
 C00S(H00S), C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y), C010(H010),
 C011(H011), C013(H013), C017(H017), C01A(H01A), C01C(H01C), C01D(H01D),
 C01E(H01H), C01F(H01I), C01G(H01G), C01M(H01M), C01N(H01N), C01S(H01S)
2.b Idealised Me refined as rotating group:
 C01Q(H01J,H01K,H01L), C01R(H01B,H01E,H01F)
;
_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
F001 F -0.3978(3) 0.83626(14) 0.36599(12) 0.0734(6) Uani 1 1 d . . . . .
F002 F 0.0513(2) 0.68843(14) 0.99389(12) 0.0699(6) Uani 1 1 d . . . . .
O003 O 0.6731(2) 0.07510(14) 0.97024(15) 0.0530(6) Uani 1 1 d . . . . .
F004 F -0.3973(3) 0.68672(14) 0.40441(14) 0.0837(8) Uani 1 1 d . . . . .
F005 F 0.0097(2) 0.95369(15) 0.59904(14) 0.0766(7) Uani 1 1 d . . . . .
O006 O 1.1547(2) 0.05549(14) 0.75136(15) 0.0539(6) Uani 1 1 d . . . . .
N007 N 0.2276(2) 0.46543(15) 0.99720(14) 0.0367(5) Uani 1 1 d . . . . .
F008 F -0.1094(2) 0.7656(2) 0.91544(14) 0.0861(8) Uani 1 1 d . . . . .
F009 F -0.5714(2) 0.76421(19) 0.44249(15) 0.0838(7) Uani 1 1 d . . . . .
F00A F 0.2295(3) 0.96593(17) 0.56880(16) 0.0963(9) Uani 1 1 d . . . . .
N00B N 0.7377(3) 0.44970(17) 0.52386(14) 0.0427(6) Uani 1 1 d . . . . .
F00C F 0.0556(3) 0.83653(16) 0.95861(16) 0.1112(11) Uani 1 1 d . . . . .
F00D F 0.1147(4) 0.86622(16) 0.52504(14) 0.1218(13) Uani 1 1 d . . . . .
C00E C -0.1030(2) 0.61458(16) 0.68517(15) 0.0269(5) Uani 1 1 d . . . . .
C00F C 0.2415(2) 0.42314(16) 0.94337(15) 0.0286(5) Uani 1 1 d . . . . .
C00G C 0.6908(2) 0.39062(17) 0.76037(16) 0.0291(5) Uani 1 1 d . . . . .
H00G H 0.707530 0.355552 0.819641 0.035 Uiso 1 1 calc R . . . .
C00H C 0.5895(2) 0.46809(16) 0.75404(15) 0.0267(5) Uani 1 1 d . . . . .
C00I C 0.0885(2) 0.46818(16) 0.76495(15) 0.0268(5) Uani 1 1 d . . . . .
C00J C 0.1928(2) 0.39310(16) 0.79820(15) 0.0283(5) Uani 1 1 d . . . . .
H00J H 0.213814 0.355236 0.758667 0.034 Uiso 1 1 calc R . . . .
C00K C -0.0936(2) 0.58255(16) 0.78003(15) 0.0279(5) Uani 1 1 d . . . . .
H00K H -0.151747 0.610099 0.817514 0.033 Uiso 1 1 calc R . . . .
C00L C 0.3720(2) 0.29263(16) 0.89932(15) 0.0275(5) Uani 1 1 d . . . . .
C00M C 0.0000(2) 0.51092(16) 0.81942(15) 0.0279(5) Uani 1 1 d . . . . .
H00M H 0.004035 0.491016 0.882764 0.033 Uiso 1 1 calc R . . . .
C00N C 0.2643(2) 0.36920(16) 0.87712(15) 0.0264(5) Uani 1 1 d . . . . .
C00O C 0.0771(3) 0.49924(17) 0.67017(15) 0.0297(5) Uani 1 1 d . . . . .
H00O H 0.133000 0.470403 0.632676 0.036 Uiso 1 1 calc R . . . .
C00P C 0.2894(2) 0.69281(16) 0.75723(16) 0.0286(5) Uani 1 1 d . . . . .
C00Q C 0.5710(2) 0.50442(17) 0.83011(15) 0.0284(5) Uani 1 1 d . . . . .
H00Q H 0.623172 0.478295 0.881691 0.034 Uiso 1 1 calc R . . . .
C00R C 0.3951(2) 0.61741(16) 0.75528(15) 0.0268(5) Uani 1 1 d . . . . .
C00S C 0.4118(2) 0.58024(16) 0.67945(15) 0.0283(5) Uani 1 1 d . . . . .
H00S H 0.357834 0.605305 0.628478 0.034 Uiso 1 1 calc R . . . .
C00T C 0.8683(3) 0.28175(16) 0.71118(16) 0.0301(5) Uani 1 1 d . . . . .
C00U C -0.0146(3) 0.57128(17) 0.63103(15) 0.0298(5) Uani 1 1 d . . . . .
H00U H -0.017921 0.591498 0.567668 0.036 Uiso 1 1 calc R . . . .
C00V C 0.2153(2) 0.69580(16) 0.83886(16) 0.0287(5) Uani 1 1 d . . . . .
H00V H 0.234567 0.650617 0.892708 0.034 Uiso 1 1 calc R . . . .
F00W F -0.2686(3) 0.9390(2) 0.7250(2) 0.1204(12) Uani 1 1 d . . . . .
C00X C 0.0848(3) 0.83441(17) 0.76111(17) 0.0328(5) Uani 1 1 d . . . . .
H00X H 0.018023 0.881909 0.762570 0.039 Uiso 1 1 calc R . . . .
C00Y C 0.4780(2) 0.57775(17) 0.83083(16) 0.0294(5) Uani 1 1 d . . . . .
H00Y H 0.469773 0.601414 0.882132 0.035 Uiso 1 1 calc R . . . .
C00Z C 0.7480(3) 0.41052(17) 0.59949(16) 0.0316(5) Uani 1 1 d . . . . .
C010 C 0.5063(2) 0.50737(17) 0.67848(15) 0.0283(5) Uani 1 1 d . . . . .
H010 H 0.515033 0.483895 0.627079 0.034 Uiso 1 1 calc R . . . .
C011 C -0.2665(3) 0.69134(17) 0.56029(16) 0.0303(5) Uani 1 1 d . . . . .
H011 H -0.244007 0.643601 0.531825 0.036 Uiso 1 1 calc R . . . .
C012 C -0.2051(2) 0.69049(16) 0.64306(15) 0.0284(5) Uani 1 1 d . . . . .
C013 C -0.2439(3) 0.76181(17) 0.68468(16) 0.0321(5) Uani 1 1 d . . . . .
H013 H -0.206547 0.761557 0.740620 0.038 Uiso 1 1 calc R . . . .
C014 C 0.1138(3) 0.76548(16) 0.83990(16) 0.0305(5) Uani 1 1 d . . . . .
C015 C -0.3604(3) 0.76280(17) 0.52060(16) 0.0328(5) Uani 1 1 d . . . . .
C016 C 0.7649(3) 0.36110(16) 0.69392(15) 0.0277(5) Uani 1 1 d . . . . .
C017 C 0.2573(3) 0.76144(17) 0.67828(16) 0.0313(5) Uani 1 1 d . . . . .
H017 H 0.304117 0.760290 0.623167 0.038 Uiso 1 1 calc R . . . .
C018 C 0.1565(3) 0.83169(17) 0.68027(17) 0.0338(5) Uani 1 1 d . . . . .
C019 C -0.3376(3) 0.83332(18) 0.64380(18) 0.0352(6) Uani 1 1 d . . . . .
C01A C 0.4190(3) 0.24308(18) 0.83648(17) 0.0355(6) Uani 1 1 d . . . . .
H01A H 0.381355 0.259181 0.778595 0.043 Uiso 1 1 calc R . . . .
C01B C 0.5764(3) 0.14639(18) 0.94236(18) 0.0366(6) Uani 1 1 d . . . . .
C01C C -0.3958(3) 0.83517(17) 0.56125(17) 0.0340(5) Uani 1 1 d . . . . .
H01C H -0.457332 0.883781 0.533484 0.041 Uiso 1 1 calc R . . . .
C01D C 0.5191(3) 0.17123(18) 0.85652(17) 0.0361(6) Uani 1 1 d . . . . .
H01D H 0.547890 0.139670 0.812801 0.043 Uiso 1 1 calc R . . . .
C01E C 0.9253(3) 0.24496(18) 0.79616(17) 0.0363(6) Uani 1 1 d . . . . .
H01H H 0.897826 0.271590 0.843750 0.044 Uiso 1 1 calc R . . . .
C01F C 1.0213(3) 0.17014(18) 0.81286(18) 0.0380(6) Uani 1 1 d . . . . .
H01I H 1.057605 0.147054 0.870716 0.046 Uiso 1 1 calc R . . . .
C01G C 0.4331(3) 0.26718(18) 0.98457(17) 0.0377(6) Uani 1 1 d . . . . .
H01G H 0.404927 0.298847 1.028322 0.045 Uiso 1 1 calc R . . . .
C01H C 1.0627(3) 0.13023(18) 0.74303(19) 0.0405(6) Uani 1 1 d . . . . .
F01I F -0.4655(4) 0.8812(2) 0.7586(2) 0.1340(13) Uani 1 1 d . . . . .
C01J C 0.0315(3) 0.76478(18) 0.92639(18) 0.0380(6) Uani 1 1 d . . . . .
C01K C -0.4285(3) 0.76206(19) 0.43339(18) 0.0412(6) Uani 1 1 d . . . . .
F01L F -0.4354(5) 0.9822(2) 0.6385(2) 0.1541(17) Uani 1 1 d . . . . .
C01M C 0.5345(3) 0.1961(2) 1.00556(19) 0.0458(7) Uani 1 1 d . . . . .
H01M H 0.575046 0.181343 1.062574 0.055 Uiso 1 1 calc R . . . .
C01N C 0.9143(3) 0.2415(2) 0.64114(19) 0.0468(7) Uani 1 1 d . . . . .
H01N H 0.879957 0.265444 0.582865 0.056 Uiso 1 1 calc R . . . .
C01O C 0.1273(3) 0.9040(2) 0.59299(19) 0.0464(7) Uani 1 1 d . . . . .
C01P C -0.3760(3) 0.9087(2) 0.6906(2) 0.0479(7) Uani 1 1 d . . . . .
C01Q C 1.2195(3) 0.0196(2) 0.8367(2) 0.0509(8) Uani 1 1 d . . . . .
H01J H 1.283359 -0.031468 0.832956 0.076 Uiso 1 1 calc GR . . . .
H01K H 1.146871 -0.002679 0.883571 0.076 Uiso 1 1 calc GR . . . .
H01L H 1.272243 0.068704 0.851295 0.076 Uiso 1 1 calc GR . . . .
C01R C 0.7081(4) 0.0176(2) 0.9101(2) 0.0545(8) Uani 1 1 d . . . . .
H01B H 0.748263 0.055785 0.853628 0.082 Uiso 1 1 calc GR . . . .
H01E H 0.623264 -0.012087 0.898386 0.082 Uiso 1 1 calc GR . . . .
H01F H 0.776505 -0.029829 0.937736 0.082 Uiso 1 1 calc GR . . . .
C01S C 1.0097(4) 0.1670(2) 0.6565(2) 0.0575(9) Uani 1 1 d . . . . .
H01S H 1.039007 0.141077 0.608787 0.069 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
F001 C01K 1.313(3) . ?
F002 C01J 1.323(3) . ?
O003 C01B 1.362(3) . ?
O003 C01R 1.418(3) . ?
F004 C01K 1.315(3) . ?
F005 C01O 1.321(3) . ?
O006 C01H 1.363(3) . ?
O006 C01Q 1.421(3) . ?
N007 C00F 1.148(3) . ?
F008 C01J 1.336(3) . ?
F009 C01K 1.339(4) . ?
F00A C01O 1.309(4) . ?
N00B C00Z 1.148(3) . ?
F00C C01J 1.300(3) . ?
F00D C01O 1.301(4) . ?
C00E C00K 1.397(3) . ?
C00E C00U 1.396(3) . ?
C00E C012 1.483(3) . ?
C00F C00N 1.438(3) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.451(3) . ?
C00G C016 1.355(3) . ?
C00H C00Q 1.393(3) . ?
C00H C010 1.401(3) . ?
C00I C00J 1.459(3) . ?
C00I C00M 1.396(3) . ?
C00I C00O 1.397(3) . ?
C00J H00J 0.9300 . ?
C00J C00N 1.357(3) . ?
C00K H00K 0.9300 . ?
C00K C00M 1.381(3) . ?
C00L C00N 1.475(3) . ?
C00L C01A 1.393(3) . ?
C00L C01G 1.393(3) . ?
C00M H00M 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00U 1.373(3) . ?
C00P C00R 1.473(3) . ?
C00P C00V 1.402(3) . ?
C00P C017 1.389(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00Y 1.372(3) . ?
C00R C00S 1.396(3) . ?
C00R C00Y 1.400(3) . ?
C00S H00S 0.9300 . ?
C00S C010 1.375(3) . ?
C00T C016 1.475(3) . ?
C00T C01E 1.385(3) . ?
C00T C01N 1.391(4) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C014 1.384(3) . ?
F00W C01P 1.291(4) . ?
C00X H00X 0.9300 . ?
C00X C014 1.383(3) . ?
C00X C018 1.380(4) . ?
C00Y H00Y 0.9300 . ?
C00Z C016 1.440(3) . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C011 C012 1.399(3) . ?
C011 C015 1.383(3) . ?
C012 C013 1.391(3) . ?
C013 H013 0.9300 . ?
C013 C019 1.387(3) . ?
C014 C01J 1.489(3) . ?
C015 C01C 1.388(4) . ?
C015 C01K 1.494(3) . ?
C017 H017 0.9300 . ?
C017 C018 1.387(3) . ?
C018 C01O 1.497(4) . ?
C019 C01C 1.380(4) . ?
C019 C01P 1.492(4) . ?
C01A H01A 0.9300 . ?
C01A C01D 1.377(4) . ?
C01B C01D 1.385(4) . ?
C01B C01M 1.386(4) . ?
C01C H01C 0.9300 . ?
C01D H01D 0.9300 . ?
C01E H01H 0.9300 . ?
C01E C01F 1.382(4) . ?
C01F H01I 0.9300 . ?
C01F C01H 1.375(4) . ?
C01G H01G 0.9300 . ?
C01G C01M 1.378(4) . ?
C01H C01S 1.390(4) . ?
F01I C01P 1.285(4) . ?
F01L C01P 1.291(4) . ?
C01M H01M 0.9300 . ?
C01N H01N 0.9300 . ?
C01N C01S 1.375(4) . ?
C01Q H01J 0.9600 . ?
C01Q H01K 0.9600 . ?
C01Q H01L 0.9600 . ?
C01R H01B 0.9600 . ?
C01R H01E 0.9600 . ?
C01R H01F 0.9600 . ?
C01S H01S 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
C01B O003 C01R 117.7(2) . . ?
C01H O006 C01Q 117.9(2) . . ?
C00K C00E C012 121.5(2) . . ?
C00U C00E C00K 117.7(2) . . ?
C00U C00E C012 120.9(2) . . ?
N007 C00F C00N 177.8(3) . . ?
C00H C00G H00G 114.8 . . ?
C016 C00G H00G 114.8 . . ?
C016 C00G C00H 130.5(2) . . ?
C00Q C00H C00G 117.2(2) . . ?
C00Q C00H C010 117.6(2) . . ?
C010 C00H C00G 125.1(2) . . ?
C00M C00I C00J 125.7(2) . . ?
C00M C00I C00O 117.8(2) . . ?
C00O C00I C00J 116.5(2) . . ?
C00I C00J H00J 114.6 . . ?
C00N C00J C00I 130.9(2) . . ?
C00N C00J H00J 114.6 . . ?
C00E C00K H00K 119.2 . . ?
C00M C00K C00E 121.6(2) . . ?
C00M C00K H00K 119.2 . . ?
C01A C00L C00N 122.2(2) . . ?
C01G C00L C00N 121.2(2) . . ?
C01G C00L C01A 116.7(2) . . ?
C00I C00M H00M 119.7 . . ?
C00K C00M C00I 120.5(2) . . ?
C00K C00M H00M 119.7 . . ?
C00F C00N C00L 115.9(2) . . ?
C00J C00N C00F 119.7(2) . . ?
C00J C00N C00L 124.3(2) . . ?
C00I C00O H00O 119.2 . . ?
C00U C00O C00I 121.6(2) . . ?
C00U C00O H00O 119.2 . . ?
C00V C00P C00R 120.7(2) . . ?
C017 C00P C00R 121.3(2) . . ?
C017 C00P C00V 118.0(2) . . ?
C00H C00Q H00Q 119.2 . . ?
C00Y C00Q C00H 121.7(2) . . ?
C00Y C00Q H00Q 119.2 . . ?
C00S C00R C00P 121.1(2) . . ?
C00S C00R C00Y 117.7(2) . . ?
C00Y C00R C00P 121.2(2) . . ?
C00R C00S H00S 119.3 . . ?
C010 C00S C00R 121.5(2) . . ?
C010 C00S H00S 119.3 . . ?
C01E C00T C016 122.2(2) . . ?
C01E C00T C01N 117.1(2) . . ?
C01N C00T C016 120.6(2) . . ?
C00E C00U H00U 119.6 . . ?
C00O C00U C00E 120.8(2) . . ?
C00O C00U H00U 119.6 . . ?
C00P C00V H00V 119.8 . . ?
C014 C00V C00P 120.5(2) . . ?
C014 C00V H00V 119.8 . . ?
C014 C00X H00X 120.5 . . ?
C018 C00X H00X 120.5 . . ?
C018 C00X C014 119.0(2) . . ?
C00Q C00Y C00R 120.8(2) . . ?
C00Q C00Y H00Y 119.6 . . ?
C00R C00Y H00Y 119.6 . . ?
N00B C00Z C016 178.5(3) . . ?
C00H C010 H010 119.6 . . ?
C00S C010 C00H 120.8(2) . . ?
C00S C010 H010 119.6 . . ?
C012 C011 H011 119.8 . . ?
C015 C011 H011 119.8 . . ?
C015 C011 C012 120.3(2) . . ?
C011 C012 C00E 120.4(2) . . ?
C013 C012 C00E 121.4(2) . . ?
C013 C012 C011 118.2(2) . . ?
C012 C013 H013 119.6 . . ?
C019 C013 C012 120.8(2) . . ?
C019 C013 H013 119.6 . . ?
C00V C014 C01J 119.6(2) . . ?
C00X C014 C00V 120.9(2) . . ?
C00X C014 C01J 119.4(2) . . ?
C011 C015 C01C 121.2(2) . . ?
C011 C015 C01K 120.1(2) . . ?
C01C C015 C01K 118.7(2) . . ?
C00G C016 C00T 124.3(2) . . ?
C00G C016 C00Z 119.6(2) . . ?
C00Z C016 C00T 116.0(2) . . ?
C00P C017 H017 119.4 . . ?
C018 C017 C00P 121.1(2) . . ?
C018 C017 H017 119.4 . . ?
C00X C018 C017 120.5(2) . . ?
C00X C018 C01O 121.0(2) . . ?
C017 C018 C01O 118.5(2) . . ?
C013 C019 C01P 119.1(2) . . ?
C01C C019 C013 120.9(2) . . ?
C01C C019 C01P 119.9(2) . . ?
C00L C01A H01A 118.6 . . ?
C01D C01A C00L 122.7(2) . . ?
C01D C01A H01A 118.6 . . ?
O003 C01B C01D 124.3(2) . . ?
O003 C01B C01M 116.4(2) . . ?
C01D C01B C01M 119.2(2) . . ?
C015 C01C H01C 120.8 . . ?
C019 C01C C015 118.5(2) . . ?
C019 C01C H01C 120.8 . . ?
C01A C01D C01B 119.4(2) . . ?
C01A C01D H01D 120.3 . . ?
C01B C01D H01D 120.3 . . ?
C00T C01E H01H 118.8 . . ?
C01F C01E C00T 122.5(2) . . ?
C01F C01E H01H 118.8 . . ?
C01E C01F H01I 120.4 . . ?
C01H C01F C01E 119.3(2) . . ?
C01H C01F H01I 120.4 . . ?
C00L C01G H01G 119.3 . . ?
C01M C01G C00L 121.5(2) . . ?
C01M C01G H01G 119.3 . . ?
O006 C01H C01F 124.7(2) . . ?
O006 C01H C01S 115.7(2) . . ?
C01F C01H C01S 119.5(2) . . ?
F002 C01J F008 103.1(2) . . ?
F002 C01J C014 114.6(2) . . ?
F008 C01J C014 111.6(2) . . ?
F00C C01J F002 106.6(3) . . ?
F00C C01J F008 105.8(3) . . ?
F00C C01J C014 114.1(2) . . ?
F001 C01K F004 107.7(2) . . ?
F001 C01K F009 104.2(2) . . ?
F001 C01K C015 113.4(2) . . ?
F004 C01K F009 105.4(3) . . ?
F004 C01K C015 114.0(2) . . ?
F009 C01K C015 111.4(2) . . ?
C01B C01M H01M 119.7 . . ?
C01G C01M C01B 120.5(2) . . ?
C01G C01M H01M 119.7 . . ?
C00T C01N H01N 119.4 . . ?
C01S C01N C00T 121.2(2) . . ?
C01S C01N H01N 119.4 . . ?
F005 C01O C018 112.6(2) . . ?
F00A C01O F005 105.3(3) . . ?
F00A C01O C018 112.3(3) . . ?
F00D C01O F005 107.5(3) . . ?
F00D C01O F00A 106.6(3) . . ?
F00D C01O C018 112.1(2) . . ?
F00W C01P C019 113.8(3) . . ?
F01I C01P F00W 104.4(3) . . ?
F01I C01P C019 112.9(3) . . ?
F01I C01P F01L 104.8(3) . . ?
F01L C01P F00W 106.1(3) . . ?
F01L C01P C019 113.9(3) . . ?
O006 C01Q H01J 109.5 . . ?
O006 C01Q H01K 109.5 . . ?
O006 C01Q H01L 109.5 . . ?
H01J C01Q H01K 109.5 . . ?
H01J C01Q H01L 109.5 . . ?
H01K C01Q H01L 109.5 . . ?
O003 C01R H01B 109.5 . . ?
O003 C01R H01E 109.5 . . ?
O003 C01R H01F 109.5 . . ?
H01B C01R H01E 109.5 . . ?
H01B C01R H01F 109.5 . . ?
H01E C01R H01F 109.5 . . ?
C01H C01S H01S 119.8 . . ?
C01N C01S C01H 120.4(3) . . ?
C01N C01S H01S 119.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.882
_oxdiff_exptl_absorpt_empirical_full_min 0.645
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane, methanol'
_exptl_crystal_preparation       Luminescent
