# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_exp_1377
_database_code_depnum_ccdc_archive 'CCDC 2015295'
loop_
_audit_author_name
_audit_author_address
wanglu
;the cambridge crystallographic data centre
China
;
_audit_update_record             
;
2020-07-09 deposited with the CCDC.	2021-02-20 downloaded from the CCDC.
;
_audit_creation_date             2018-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H39.8 F3 N2 O3'
_chemical_formula_sum            'C27 H39.80 F3 N2 O3'
_chemical_formula_weight         497.41
_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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2194(4)
_cell_length_b                   11.2130(3)
_cell_length_c                   19.9692(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.554(3)
_cell_angle_gamma                90
_cell_volume                     2889.25(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4459
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.3770
_cell_measurement_theta_min      3.6420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1067
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11090
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.627
_diffrn_reflns_theta_min         3.674
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  38.00   1.00    1.00    --  -41.11  19.00-120.00   97
  2  ω    -66.00  27.00   1.00    1.00    --  -41.11  38.00 -30.00   93
  3  ω     59.00  88.00   1.00    1.00    --   41.11-125.00 -60.00   29
  4  ω     26.00  56.00   1.00    1.00    --  106.95 -95.00  30.00   30
  5  ω     90.00 119.00   1.00    1.00    --  106.95 -61.00 120.00   29
  6  ω     80.00 134.00   1.00    1.00    --  106.95  30.00   0.00   54
  7  ω     82.00 167.00   1.00    1.00    --  106.95  45.00 -90.00   85
  8  ω     58.00 159.00   1.00    1.00    --  106.95  15.00-150.00  101
  9  ω     42.00 109.00   1.00    1.00    --  106.95 -95.00 -90.00   67
 10  ω     51.00 121.00   1.00    1.00    --  106.95-125.00 120.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0612702000
_diffrn_orient_matrix_UB_12      0.0530639000
_diffrn_orient_matrix_UB_13      0.0502989000
_diffrn_orient_matrix_UB_21      0.0960026000
_diffrn_orient_matrix_UB_22      -0.0131854000
_diffrn_orient_matrix_UB_23      0.0591079000
_diffrn_orient_matrix_UB_31      0.0358638000
_diffrn_orient_matrix_UB_32      0.1260171000
_diffrn_orient_matrix_UB_33      -0.0150036000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4452
_reflns_number_total             5674
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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         0.316
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.044
_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)+(0.0649P)²+1.4058P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1492
_refine_ls_wR_factor_ref         0.1619
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H24C)=Sof(H24D)=Sof(C25A)=Sof(H25A)=1-FVAR(1)
 Sof(H24A)=Sof(H24B)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C25)=Sof(H25)=FVAR(1)
 Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(2)
 Sof(F1A)=1-FVAR(3)
 Sof(F3A)=FVAR(3)
 Sof(F3)=1-FVAR(4)
 Sof(F2)=FVAR(4)
3.a Ternary CH refined with riding coordinates:
 C17(H17), C13(H13), C21(H21), C25(H25), C25A(H25A)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C12(H12A,H12B), C20(H20A,H20B), C24(H24A,H24B), C24(H24C,H24D)
3.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C9(H9), C1(H1), C4(H4), C2(H2)
3.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C19(H19A,H19B,
 H19C), C23(H23A,H23B,H23C), C22(H22A,H22B,H22C), C27(H27A,H27B,H27C), C26(H26A,
 H26B,H26C), C26A(H26D,H26E,H26F)
;
_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
O1 O 0.14884(11) 0.57297(11) 0.62479(6) 0.0238(3) Uani 1 1 d . . . . .
O2 O 0.23735(11) 0.71735(11) 0.69279(7) 0.0262(3) Uani 1 1 d . . . . .
O3 O 0.05633(12) 0.59238(12) 0.74138(7) 0.0310(3) Uani 1 1 d . . . . .
N1 N 0.09867(13) 0.76309(14) 0.60682(8) 0.0246(4) Uani 1 1 d . . . . .
N2 N 0.01359(13) 0.40306(15) 0.76319(9) 0.0276(4) Uani 1 1 d . . . . .
C6 C 0.30663(15) 0.45599(17) 0.65163(9) 0.0238(4) Uani 1 1 d . . . . .
C8 C 0.20647(15) 0.48679(16) 0.66786(9) 0.0230(4) Uani 1 1 d . . . . .
C10 C 0.07344(15) 0.48444(18) 0.73978(9) 0.0254(4) Uani 1 1 d . . . . .
C11 C 0.16642(15) 0.68893(16) 0.64608(9) 0.0237(4) Uani 1 1 d . . . . .
C5 C 0.36274(16) 0.35524(17) 0.68056(10) 0.0257(4) Uani 1 1 d . . . . .
H5 H 0.333648 0.303246 0.707408 0.031 Uiso 1 1 calc R . . . .
C9 C 0.16696(15) 0.43925(17) 0.71758(9) 0.0239(4) Uani 1 1 d . . . . .
H9 H 0.200186 0.372841 0.740182 0.029 Uiso 1 1 calc R . . . .
C16 C 0.10889(16) 0.89052(16) 0.62289(10) 0.0254(4) Uani 1 1 d . . . . .
H16A H 0.119194 0.900406 0.672172 0.031 Uiso 1 1 calc R . . . .
H16B H 0.044487 0.929968 0.601927 0.031 Uiso 1 1 calc R . . . .
C17 C 0.19749(17) 0.95208(18) 0.59884(11) 0.0303(5) Uani 1 1 d . . . . .
H17 H 0.262413 0.913368 0.621443 0.036 Uiso 1 1 calc R . . . .
C12 C 0.01237(16) 0.71962(17) 0.55319(10) 0.0275(4) Uani 1 1 d . . . . .
H12A H 0.038297 0.658380 0.526983 0.033 Uiso 1 1 calc R . . . .
H12B H -0.012727 0.784931 0.522169 0.033 Uiso 1 1 calc R . . . .
C20 C 0.01484(16) 0.27518(18) 0.74864(11) 0.0303(5) Uani 1 1 d . . . . .
H20A H 0.017325 0.231339 0.790839 0.036 Uiso 1 1 calc R . . . .
H20B H 0.077318 0.256494 0.732739 0.036 Uiso 1 1 calc R . . . .
C1 C 0.35067(17) 0.52890(19) 0.60895(10) 0.0303(5) Uani 1 1 d . . . . .
H1 H 0.313511 0.593952 0.587538 0.036 Uiso 1 1 calc R . . . .
F1 F 0.61430(18) 0.3456(3) 0.55964(11) 0.1135(10) Uani 1 1 d . . . . .
C4 C 0.46023(17) 0.3325(2) 0.66966(11) 0.0323(5) Uani 1 1 d . . . . .
H4 H 0.496895 0.266088 0.689704 0.039 Uiso 1 1 calc R . . . .
C13 C -0.07839(17) 0.66866(18) 0.57964(11) 0.0319(5) Uani 1 1 d . . . . .
H13 H -0.053059 0.600086 0.608940 0.038 Uiso 1 1 calc R . . . .
F3A F 0.6703(2) 0.3383(6) 0.67016(17) 0.066(2) Uani 0.660(12) 1 d . . P A 1
C21 C -0.07880(17) 0.23348(19) 0.69506(11) 0.0321(5) Uani 1 1 d . . . . .
H21 H -0.141395 0.250048 0.712245 0.039 Uiso 1 1 calc R . . . .
C24 C -0.07025(19) 0.4473(2) 0.79372(12) 0.0367(5) Uani 1 1 d . . . . .
H24A H -0.123070 0.385822 0.788216 0.044 Uiso 0.601(7) 1 calc R . P B 1
H24B H -0.100959 0.515614 0.767100 0.044 Uiso 0.601(7) 1 calc R . P B 1
H24C H -0.136537 0.435413 0.762257 0.044 Uiso 0.399(7) 1 calc R . P B 2
H24D H -0.061336 0.531877 0.803317 0.044 Uiso 0.399(7) 1 calc R . P B 2
C2 C 0.44815(19) 0.5062(2) 0.59798(12) 0.0381(5) Uani 1 1 d . . . . .
H2 H 0.476699 0.556319 0.569907 0.046 Uiso 1 1 calc R . . . .
C3 C 0.50387(18) 0.4082(2) 0.62893(11) 0.0375(5) Uani 1 1 d . . . . .
C18 C 0.2029(2) 1.08299(19) 0.62100(12) 0.0396(5) Uani 1 1 d . . . . .
H18A H 0.139876 1.122655 0.599482 0.059 Uiso 1 1 calc GR . . . .
H18B H 0.260492 1.120861 0.607475 0.059 Uiso 1 1 calc GR . . . .
H18C H 0.211843 1.087566 0.669939 0.059 Uiso 1 1 calc GR . . . .
C14 C -0.1603(2) 0.6240(2) 0.51891(13) 0.0447(6) Uani 1 1 d . . . . .
H14A H -0.185740 0.689668 0.489155 0.067 Uiso 1 1 calc GR . . . .
H14B H -0.216523 0.588718 0.535264 0.067 Uiso 1 1 calc GR . . . .
H14C H -0.130148 0.565477 0.494049 0.067 Uiso 1 1 calc GR . . . .
C15 C -0.1233(2) 0.7582(2) 0.62227(13) 0.0428(6) Uani 1 1 d . . . . .
H15A H -0.070831 0.781372 0.661329 0.064 Uiso 1 1 calc GR . . . .
H15B H -0.180370 0.722616 0.637530 0.064 Uiso 1 1 calc GR . . . .
H15C H -0.147028 0.827213 0.594901 0.064 Uiso 1 1 calc GR . . . .
C19 C 0.1865(2) 0.9406(2) 0.52195(12) 0.0463(6) Uani 1 1 d . . . . .
H19A H 0.185175 0.857739 0.509669 0.069 Uiso 1 1 calc GR . . . .
H19B H 0.244190 0.978790 0.508748 0.069 Uiso 1 1 calc GR . . . .
H19C H 0.123239 0.977962 0.498740 0.069 Uiso 1 1 calc GR . . . .
C23 C -0.0869(2) 0.2996(3) 0.62781(13) 0.0537(7) Uani 1 1 d . . . . .
H23A H -0.095006 0.383331 0.635047 0.081 Uiso 1 1 calc GR . . . .
H23B H -0.145769 0.270652 0.594821 0.081 Uiso 1 1 calc GR . . . .
H23C H -0.025071 0.286484 0.611000 0.081 Uiso 1 1 calc GR . . . .
C22 C -0.0705(2) 0.0996(2) 0.68641(17) 0.0535(7) Uani 1 1 d . . . . .
H22A H -0.007332 0.081383 0.672226 0.080 Uiso 1 1 calc GR . . . .
H22B H -0.128488 0.072000 0.652258 0.080 Uiso 1 1 calc GR . . . .
H22C H -0.070354 0.060771 0.729268 0.080 Uiso 1 1 calc GR . . . .
F2 F 0.6556(6) 0.4939(6) 0.6078(6) 0.111(3) Uani 0.57(2) 1 d . . P A 1
C7 C 0.6107(2) 0.3866(3) 0.61884(15) 0.0605(8) Uani 1 1 d . . . . .
C27 C 0.0158(4) 0.3757(4) 0.91224(16) 0.0924(14) Uani 1 1 d . . . . .
H27A H -0.031257 0.310975 0.913583 0.139 Uiso 0.601(7) 1 calc GR . P B 1
H27B H 0.044107 0.402798 0.958088 0.139 Uiso 0.601(7) 1 calc GR . P B 1
H27C H 0.070997 0.348898 0.891636 0.139 Uiso 0.601(7) 1 calc GR . P B 1
C25 C -0.0450(4) 0.4834(5) 0.8677(2) 0.0511(15) Uani 0.601(7) 1 d . . P B 1
H25 H 0.005382 0.548369 0.871066 0.061 Uiso 0.601(7) 1 calc R . P B 1
C26 C -0.1403(4) 0.5380(6) 0.8892(3) 0.064(2) Uani 0.573(9) 1 d . . P B 1
H26A H -0.162501 0.607630 0.862037 0.096 Uiso 0.573(9) 1 calc GR . P B 1
H26B H -0.122175 0.559738 0.936838 0.096 Uiso 0.573(9) 1 calc GR . P B 1
H26C H -0.195470 0.480585 0.882195 0.096 Uiso 0.573(9) 1 calc GR . P B 1
C25A C -0.0671(4) 0.3781(5) 0.8605(3) 0.0360(17) Uani 0.399(7) 1 d . . P B 2
H25A H -0.088117 0.295607 0.848545 0.043 Uiso 0.399(7) 1 calc R . P B 2
C26A C -0.1506(6) 0.4362(6) 0.8920(4) 0.055(2) Uani 0.427(9) 1 d . . P B 2
H26D H -0.126532 0.512434 0.910918 0.082 Uiso 0.427(9) 1 calc GR . P B 2
H26E H -0.165097 0.385990 0.927751 0.082 Uiso 0.427(9) 1 calc GR . P B 2
H26F H -0.212648 0.446735 0.857227 0.082 Uiso 0.427(9) 1 calc GR . P B 2
F1A F 0.6441(7) 0.2593(9) 0.6363(8) 0.089(5) Uani 0.340(12) 1 d . . P A 2
F3 F 0.6804(7) 0.454(2) 0.6467(13) 0.165(10) Uani 0.43(2) 1 d . . 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
O1 C8 1.403(2) . ?
O1 C11 1.372(2) . ?
O2 C11 1.213(2) . ?
O3 C10 1.233(2) . ?
N1 C11 1.343(2) . ?
N1 C16 1.464(2) . ?
N1 C12 1.468(2) . ?
N2 C10 1.356(3) . ?
N2 C20 1.464(3) . ?
N2 C24 1.463(3) . ?
C6 C8 1.471(3) . ?
C6 C5 1.405(3) . ?
C6 C1 1.396(3) . ?
C8 C9 1.330(3) . ?
C10 C9 1.490(3) . ?
C5 H5 0.9300 . ?
C5 C4 1.377(3) . ?
C9 H9 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.524(3) . ?
C17 H17 0.9800 . ?
C17 C18 1.530(3) . ?
C17 C19 1.516(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.523(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.523(3) . ?
C1 H1 0.9300 . ?
C1 C2 1.377(3) . ?
F1 C7 1.279(4) . ?
C4 H4 0.9300 . ?
C4 C3 1.385(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.524(3) . ?
C13 C15 1.518(3) . ?
F3A C7 1.270(4) . ?
C21 H21 0.9800 . ?
C21 C23 1.517(3) . ?
C21 C22 1.518(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C24 H24D 0.9700 . ?
C24 C25 1.499(5) . ?
C24 C25A 1.536(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.391(3) . ?
C3 C7 1.489(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
F2 C7 1.381(7) . ?
C7 F1A 1.512(7) . ?
C7 F3 1.228(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C25 1.608(7) . ?
C27 C25A 1.333(7) . ?
C25 H25 0.9800 . ?
C25 C26 1.543(7) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25A H25A 0.9800 . ?
C25A C26A 1.530(8) . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 O1 C8 115.46(14) . . ?
C11 N1 C16 117.27(16) . . ?
C11 N1 C12 122.30(16) . . ?
C16 N1 C12 120.26(16) . . ?
C10 N2 C20 123.94(17) . . ?
C10 N2 C24 117.87(17) . . ?
C24 N2 C20 117.19(17) . . ?
C5 C6 C8 121.22(17) . . ?
C1 C6 C8 120.78(18) . . ?
C1 C6 C5 117.95(19) . . ?
O1 C8 C6 114.93(16) . . ?
C9 C8 O1 118.99(17) . . ?
C9 C8 C6 126.07(17) . . ?
O3 C10 N2 121.86(19) . . ?
O3 C10 C9 120.68(18) . . ?
N2 C10 C9 117.25(17) . . ?
O2 C11 O1 122.55(17) . . ?
O2 C11 N1 126.33(18) . . ?
N1 C11 O1 111.07(16) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.85(19) . . ?
C4 C5 H5 119.6 . . ?
C8 C9 C10 124.88(17) . . ?
C8 C9 H9 117.6 . . ?
C10 C9 H9 117.6 . . ?
N1 C16 H16A 108.7 . . ?
N1 C16 H16B 108.7 . . ?
N1 C16 C17 114.42(17) . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C16 C17 H17 108.1 . . ?
C16 C17 C18 109.53(18) . . ?
C18 C17 H17 108.1 . . ?
C19 C17 C16 111.70(18) . . ?
C19 C17 H17 108.1 . . ?
C19 C17 C18 111.25(18) . . ?
N1 C12 H12A 108.6 . . ?
N1 C12 H12B 108.6 . . ?
N1 C12 C13 114.67(16) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.6 . . ?
C13 C12 H12B 108.6 . . ?
N2 C20 H20A 108.9 . . ?
N2 C20 H20B 108.9 . . ?
N2 C20 C21 113.43(17) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C6 C1 H1 119.4 . . ?
C2 C1 C6 121.2(2) . . ?
C2 C1 H1 119.4 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C12 C13 H13 108.0 . . ?
C12 C13 C14 108.91(18) . . ?
C14 C13 H13 108.0 . . ?
C15 C13 C12 112.32(18) . . ?
C15 C13 H13 108.0 . . ?
C15 C13 C14 111.5(2) . . ?
C20 C21 H21 108.4 . . ?
C23 C21 C20 111.23(19) . . ?
C23 C21 H21 108.4 . . ?
C23 C21 C22 112.0(2) . . ?
C22 C21 C20 108.4(2) . . ?
C22 C21 H21 108.4 . . ?
N2 C24 H24A 107.7 . . ?
N2 C24 H24B 107.7 . . ?
N2 C24 H24C 110.1 . . ?
N2 C24 H24D 110.1 . . ?
N2 C24 C25 118.4(3) . . ?
N2 C24 C25A 108.1(3) . . ?
H24A C24 H24B 107.1 . . ?
H24C C24 H24D 108.4 . . ?
C25 C24 H24A 107.7 . . ?
C25 C24 H24B 107.7 . . ?
C25A C24 H24C 110.1 . . ?
C25A C24 H24D 110.1 . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 119.9(2) . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 C7 120.5(2) . . ?
C2 C3 C7 119.6(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
F1 C7 C3 114.2(3) . . ?
F1 C7 F2 93.5(5) . . ?
F1 C7 F1A 78.8(6) . . ?
F3A C7 F1 116.8(4) . . ?
F3A C7 C3 113.6(2) . . ?
F3A C7 F2 106.8(6) . . ?
C3 C7 F1A 111.1(3) . . ?
F2 C7 C3 109.5(3) . . ?
F3 C7 F1 117.7(9) . . ?
F3 C7 C3 118.6(5) . . ?
F3 C7 F1A 109.0(16) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
C24 C25 C27 108.6(3) . . ?
C24 C25 H25 105.7 . . ?
C24 C25 C26 111.2(4) . . ?
C27 C25 H25 105.7 . . ?
C26 C25 C27 119.0(4) . . ?
C26 C25 H25 105.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C25A H25A 108.2 . . ?
C27 C25A C24 123.0(4) . . ?
C27 C25A H25A 108.2 . . ?
C27 C25A C26A 103.6(5) . . ?
C26A C25A C24 104.9(5) . . ?
C26A C25A H25A 108.2 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?


_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.393
_oxdiff_exptl_absorpt_empirical_full_min 0.688
