# Electronic Supplementary Material (ESI) for ChemComm.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jhh-bingsuan-300k_auto
_database_code_depnum_ccdc_archive 'CCDC 2322850'
loop_
_audit_author_name
_audit_author_address
'Huan-Huan Jiang'
;Southeast University
China
;
_audit_update_record             
;
2024-01-01 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_audit_creation_date             2023-05-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H45 F5 O2'
_chemical_formula_sum            'C30 H45 F5 O2'
_chemical_formula_weight         532.66
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H 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 0.0181 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'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.4586(2)
_cell_length_b                   9.2797(2)
_cell_length_c                   13.4386(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.661(2)
_cell_angle_gamma                90
_cell_volume                     1495.99(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15472
_cell_measurement_temperature    476(200)
_cell_measurement_theta_max      76.0270
_cell_measurement_theta_min      3.3880
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             572
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23956
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.548
_diffrn_reflns_theta_min         3.416
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  66.00   0.50    0.06    --   45.15  77.00 150.00   76
  2  ω     19.00  52.00   0.50    0.06    --   45.15  77.00 120.00   66
  3  ω     19.00  81.00   0.50    0.06    --   45.15  77.00  60.00  124
  4  ω     33.00  84.00   0.50    0.06    --   45.15  37.00  30.00  102
  5  ω     84.00 110.00   0.50    0.06    --   45.15   5.00   3.00   52
  6  ω     25.00  69.00   0.50    0.06    --   45.15  19.00-180.00   88
  7  ω     92.00 132.00   0.50    0.25    --  108.29   5.00   3.00   80
  8  ω     83.00 109.00   0.50    0.25    --  108.29  77.00  90.00   52
  9  ω     82.00 113.00   0.50    0.25    --  108.29  77.00 150.00   62
 10  ω    134.00 159.00   0.50    0.25    --  108.29  77.00  90.00   50
 11  ω     47.00  72.00   0.50    0.25    --  108.29 -61.00   0.00   50
 12  ω     44.00  69.00   0.50    0.25    --  108.29 -61.00  60.00   50
 13  ω    -13.00  28.00   0.50    0.06    --   45.15 -19.00  90.00   82
 14  ω    151.00 178.00   0.50    0.25    --  108.29  -5.00-173.00   54
 15  ω     67.00  97.00   0.50    0.25    --  108.29 -94.00-150.00   60
 16  ω     39.00  64.00   0.50    0.25    --  108.29 -94.00-150.00   50
 17  ω     21.00  94.00   0.50    0.06    --   45.15-125.00  30.00  146
 18  ω     39.00  64.00   0.50    0.25    --  108.29-125.00 120.00   50
 19  ω     47.00 110.00   0.50    0.25    --  108.29-125.00 150.00  126
 20  ω     76.00 111.00   0.50    0.25    --  108.29-125.00 120.00   70
 21  ω     35.00  91.00   0.50    0.25    --  108.29 -94.00 150.00  112
 22  ω    -45.00 -19.00   0.50    0.06    --  -45.15 -77.00  90.00   52
 23  ω   -116.00 -27.00   0.50    0.06    --  -45.15 -47.00  58.22  178
 24  ω   -100.00 -28.00   0.50    0.06    --  -45.15 -57.00-180.00  144
 25  ω    -73.00 -34.00   0.50    0.06    --  -45.15  -5.00-173.00   78
 26  ω   -121.00 -70.00   0.50    0.25    -- -102.00  -5.00-173.00  102
 27  ω   -101.00 -76.00   0.50    0.25    -- -102.00 -77.00-180.00   50
 28  ω   -175.00-111.00   0.50    0.25    -- -102.00 -77.00-150.00  128
 29  ω   -103.00 -78.00   0.50    0.25    -- -102.00 -77.00-150.00   50
 30  ω   -101.00 -76.00   0.50    0.25    -- -102.00 -77.00  30.00   50
 31  ω   -109.00 -76.00   0.50    0.25    -- -102.00 -77.00  90.00   66
 32  ω   -102.00 -77.00   0.50    0.25    -- -102.00 -77.00 120.00   50
 33  ω   -102.00 -77.00   0.50    0.25    -- -102.00 -77.00 150.00   50
 34  ω   -103.00 -78.00   0.50    0.25    -- -102.00 -75.00  53.22   50
 35  ω   -103.00 -77.00   0.50    0.25    -- -102.00 -74.00  37.80   52
 36  ω   -107.00 -79.00   0.50    0.25    -- -102.00 -75.00  83.65   56
 37  ω   -154.00-128.00   0.50    0.25    -- -102.00 -72.00 149.81   52
 38  ω   -174.00-148.00   0.50    0.25    -- -102.00 -75.00  53.22   52
 39  ω   -174.00-149.00   0.50    0.25    -- -102.00 -77.00  30.00   50
 40  ω   -173.00 -78.00   0.50    0.25    -- -102.00 -72.00  68.34  190
 41  ω   -103.00 -78.00   0.50    0.25    -- -102.00 -71.00 115.00   50
 42  ω   -103.00 -78.00   0.50    0.25    -- -102.00 -71.00 121.91   50
 43  ω   -123.00 -78.00   0.50    0.25    -- -102.00 -72.00 149.81   90
 44  ω   -167.00-142.00   0.50    0.25    -- -102.00 -71.00  90.86   50
 45  ω   -169.00-143.00   0.50    0.25    -- -102.00 -70.00 127.99   52
 46  ω   -105.00 -79.00   0.50    0.25    -- -102.00 -70.00 127.99   52
 47  ω   -104.00 -79.00   0.50    0.25    -- -102.00 -69.00  97.18   50
 48  ω   -103.00 -78.00   0.50    0.25    -- -102.00 -71.00  90.86   50
 49  ω   -104.00 -79.00   0.50    0.25    -- -102.00 -69.00  90.37   50
 50  ω   -104.00 -79.00   0.50    0.25    -- -102.00 -70.00  73.49   50
 51  ω   -103.00 -78.00   0.50    0.25    -- -102.00 -71.00  39.27   50
 52  ω   -106.00 -81.00   0.50    0.25    -- -102.00 -65.00  49.49   50
 53  ω   -109.00 -84.00   0.50    0.25    -- -102.00 -61.00 150.00   50
 54  ω   -165.00-140.00   0.50    0.25    -- -102.00 -69.00  97.18   50
 55  ω   -173.00-147.00   0.50    0.25    -- -102.00 -65.00  49.49   52
 56  ω   -108.00 -83.00   0.50    0.25    -- -102.00 -59.00  92.74   50
 57  ω   -174.00 -83.00   0.50    0.25    -- -102.00 -55.00 145.26  182
 58  ω   -175.00 -83.00   0.50    0.25    -- -102.00 -55.00 115.60  184
 59  ω   -109.00 -84.00   0.50    0.25    -- -102.00 -48.00 160.77   50
 60  ω   -119.00 -82.00   0.50    0.25    -- -102.00 -61.00   0.00   74
 61  ω   -117.00 -85.00   0.50    0.25    -- -102.00 -45.00  30.00   64
 62  ω   -127.00-101.00   0.50    0.25    -- -102.00 -55.00  26.45   52
 63  ω   -168.00-143.00   0.50    0.25    -- -102.00 -61.00   0.00   50
 64  ω   -102.00 -77.00   0.50    0.25    -- -102.00 -75.00-174.50   50
 65  ω    -59.00 -33.00   0.50    0.25    -- -102.00  -5.00-173.00   52
 66  ω    -68.00 -43.00   0.50    0.25    -- -102.00 115.00  13.97   50
 67  ω   -109.00 -78.00   0.50    0.25    -- -102.00 115.00  13.97   62
 68  ω   -172.00-147.00   0.50    0.25    -- -102.00   5.00   3.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0342607000
_diffrn_orient_matrix_UB_12      0.0005318000
_diffrn_orient_matrix_UB_13      -0.1190403000
_diffrn_orient_matrix_UB_21      0.1234629000
_diffrn_orient_matrix_UB_22      -0.0119063000
_diffrn_orient_matrix_UB_23      0.0003639000
_diffrn_orient_matrix_UB_31      -0.0090123000
_diffrn_orient_matrix_UB_32      -0.1655749000
_diffrn_orient_matrix_UB_33      -0.0003824000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.879
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                4941
_reflns_number_total             5674
_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 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.3(4)
_refine_ls_extinction_coef       0.014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5674
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.116
_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)+(0.1159P)²+0.0676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1840
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.3(4)
 -0.3(4)
2. 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
3. Uiso/Uaniso restraints and constraints
Uanis(F2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C7) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F4) = Uanis(C7)
4. Others
 Fixed Sof: F7(0.5) F5(0.5) F3(0.5) F2(0.5) F1(0.5) F6(0.5) F10(0.5) F4(0.5)
 F39(0.5) F11(0.5)
5.a Ternary CH refined with riding coordinates:
 C006(H006), C00B(H00M), C00C(H00N), C00D(H00O), C00H(H00T), C00M(H00Z),
 C00U(H4)
5.b Secondary CH2 refined with riding coordinates:
 C001(H00A,H00B), C003(H00C,H00D), C005(H00E,H00F), C00F(H00P,H00Q), C00G(H00R,
 H00S), C00J(H00U,H00V), C00K(H00W,H00X), C00L(H00Y,H), C00O(H1,HC), C00S(H2,
 HD), C00T(H3,HE)
5.c Aromatic/amide H refined with riding coordinates:
 C002(H002)
5.d Idealised Me refined as rotating group:
 C007(H00G,H00H,H00I), C008(H00J,H00K,H00L), C00N(H00,HA,HB), C00W(H5,HF,HG),
 C010(H01A,H01B,H01C)
;
_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
C001 C 0.6812(3) 0.5665(4) 0.6422(2) 0.0809(8) Uani 1 1 d . . . . .
H00A H 0.640931 0.525861 0.688068 0.097 Uiso 1 1 calc R U . . .
H00B H 0.673990 0.670550 0.641901 0.097 Uiso 1 1 calc R U . . .
C002 C 0.3215(2) 0.5437(4) 0.4446(3) 0.0839(8) Uani 1 1 d . . . . .
H002 H 0.261202 0.549224 0.472828 0.101 Uiso 1 1 calc R U . . .
C003 C 0.4343(2) 0.5329(4) 0.5179(2) 0.0788(7) Uani 1 1 d . . . . .
H00C H 0.443317 0.437915 0.549135 0.095 Uiso 1 1 calc R U . . .
H00D H 0.440638 0.603150 0.572668 0.095 Uiso 1 1 calc R U . . .
O004 O 0.0424(3) 0.4740(5) 0.1245(3) 0.1403(15) Uani 1 1 d . . . . .
C005 C 0.8038(3) 0.5212(5) 0.6749(2) 0.0845(9) Uani 1 1 d . . . . .
H00E H 0.815212 0.445844 0.726675 0.101 Uiso 1 1 calc R U . . .
H00F H 0.850504 0.602746 0.703970 0.101 Uiso 1 1 calc R U . . .
C006 C 0.4998(2) 0.4815(4) 0.3605(2) 0.0703(6) Uani 1 1 d . . . . .
H006 H 0.487139 0.380186 0.374572 0.084 Uiso 1 1 calc R U . . .
C007 C 0.4035(3) 0.6879(4) 0.2430(3) 0.0968(11) Uani 1 1 d . . . . .
H00G H 0.440508 0.750151 0.298840 0.145 Uiso 1 1 calc R U . . .
H00H H 0.331558 0.726994 0.209172 0.145 Uiso 1 1 calc R U . . .
H00I H 0.447271 0.680606 0.194392 0.145 Uiso 1 1 calc R U . . .
C008 C 0.7585(3) 0.6816(4) 0.4656(3) 0.0856(8) Uani 1 1 d . . . . .
H00J H 0.785649 0.731426 0.530160 0.128 Uiso 1 1 calc R U . . .
H00K H 0.690005 0.724859 0.426861 0.128 Uiso 1 1 calc R U . . .
H00L H 0.812778 0.687806 0.426883 0.128 Uiso 1 1 calc R U . . .
C009 C 0.3893(3) 0.5366(3) 0.2860(2) 0.0761(7) Uani 1 1 d . . . . .
C00A C 0.7379(2) 0.5223(3) 0.4865(2) 0.0669(6) Uani 1 1 d . . . . .
C00B C 0.8341(2) 0.4653(3) 0.5767(2) 0.0707(6) Uani 1 1 d . . . . .
H00M H 0.827677 0.360009 0.576710 0.085 Uiso 1 1 calc R U . . .
C00C C 0.5277(2) 0.5587(3) 0.4655(2) 0.0671(6) Uani 1 1 d . . . . .
H00N H 0.533392 0.662422 0.454098 0.081 Uiso 1 1 calc R U . . .
C00D C 0.6387(2) 0.5052(3) 0.53336(19) 0.0661(6) Uani 1 1 d . . . . .
H00O H 0.629765 0.401371 0.541744 0.079 Uiso 1 1 calc R U . . .
C00E C 0.2993(2) 0.5462(4) 0.3422(3) 0.0810(8) Uani 1 1 d . . . . .
C00F C 0.5990(3) 0.4830(5) 0.3125(2) 0.0857(9) Uani 1 1 d . . . . .
H00P H 0.581958 0.420271 0.252530 0.103 Uiso 1 1 calc R U . . .
H00Q H 0.607943 0.579940 0.288833 0.103 Uiso 1 1 calc R U . . .
C00G C 0.7092(3) 0.4348(4) 0.3866(2) 0.0825(8) Uani 1 1 d . . . . .
H00R H 0.704156 0.333690 0.403011 0.099 Uiso 1 1 calc R U . . .
H00S H 0.768493 0.445390 0.352953 0.099 Uiso 1 1 calc R U . . .
C00H C 0.9555(2) 0.5009(4) 0.5795(2) 0.0801(8) Uani 1 1 d . . . . .
H00T H 0.964031 0.605871 0.584001 0.096 Uiso 1 1 calc R U . . .
O00I O -0.0370(4) 0.3177(11) 0.2039(7) 0.274(5) Uani 1 1 d . . . . .
C00J C 0.3527(3) 0.4278(5) 0.1965(3) 0.0926(9) Uani 1 1 d . . . . .
H00U H 0.404450 0.433451 0.154122 0.111 Uiso 1 1 calc R U . . .
H00V H 0.357686 0.331392 0.225242 0.111 Uiso 1 1 calc R U . . .
C00K C 1.2314(3) 0.4302(8) 0.7965(3) 0.1166(15) Uani 1 1 d . . . . .
H00W H 1.206940 0.469899 0.853449 0.140 Uiso 1 1 calc R U . . .
H00X H 1.219425 0.326910 0.796372 0.140 Uiso 1 1 calc R U . . .
C00L C 0.2353(4) 0.4510(6) 0.1279(3) 0.1093(13) Uani 1 1 d . . . . .
H00Y H 0.230442 0.543860 0.093811 0.131 Uiso 1 1 calc R U . . .
H H 0.217127 0.376796 0.075171 0.131 Uiso 1 1 calc R U . . .
C00M C 0.1548(3) 0.4455(5) 0.1923(3) 0.1069(13) Uani 1 1 d . . . . .
H00Z H 0.156968 0.350158 0.224144 0.128 Uiso 1 1 calc R U . . .
C00N C 0.9857(3) 0.4510(7) 0.4814(3) 0.1129(15) Uani 1 1 d . . . . .
H00 H 0.967897 0.350741 0.469727 0.169 Uiso 1 1 calc R U . . .
HA H 1.064017 0.465058 0.489939 0.169 Uiso 1 1 calc R U . . .
HB H 0.944066 0.506203 0.423370 0.169 Uiso 1 1 calc R U . . .
C00O C 1.1563(3) 0.4909(5) 0.6965(3) 0.0960(10) Uani 1 1 d . . . . .
H1 H 1.156079 0.595227 0.700769 0.115 Uiso 1 1 calc R U . . .
HC H 1.186146 0.464389 0.639463 0.115 Uiso 1 1 calc R U . . .
C00R C -0.0380(5) 0.3950(12) 0.1374(7) 0.185(4) Uani 1 1 d . . . . .
C00S C 1.0373(3) 0.4357(5) 0.6753(3) 0.0915(9) Uani 1 1 d . . . . .
H2 H 1.010282 0.455897 0.735147 0.110 Uiso 1 1 calc R U . . .
HD H 1.037886 0.331925 0.667035 0.110 Uiso 1 1 calc R U . . .
C00T C 0.1801(3) 0.5613(5) 0.2753(3) 0.1026(12) Uani 1 1 d . . . . .
H3 H 0.128900 0.552379 0.318063 0.123 Uiso 1 1 calc R U . . .
HE H 0.169855 0.655706 0.243240 0.123 Uiso 1 1 calc R U . . .
C00U C 1.3548(4) 0.4561(8) 0.8184(4) 0.1268(17) Uani 1 1 d . . . . .
H4 H 1.377731 0.408303 0.762406 0.152 Uiso 1 1 calc R U . . .
C00W C 1.4192(5) 0.3827(12) 0.9169(5) 0.172(3) Uani 1 1 d . . . . .
H5 H 1.407500 0.433452 0.975354 0.258 Uiso 1 1 calc R U . . .
HF H 1.497222 0.382994 0.920480 0.258 Uiso 1 1 calc R U . . .
HG H 1.393827 0.285120 0.917453 0.258 Uiso 1 1 calc R U . . .
C010 C 1.3844(8) 0.6030(11) 0.8142(8) 0.207(4) Uani 1 1 d . . . . .
H01A H 1.353089 0.639330 0.745575 0.310 Uiso 1 1 calc R U . . .
H01B H 1.464118 0.611573 0.831824 0.310 Uiso 1 1 calc R U . . .
H01C H 1.356104 0.657534 0.862274 0.310 Uiso 1 1 calc R U . . .
F7 F -0.2369(9) 0.378(4) 0.089(2) 0.281(12) Uani 0.5 1 d . . P A -1
F5 F -0.2248(14) 0.511(3) 0.1342(11) 0.205(7) Uani 0.5 1 d . . P A 1
C7 C -0.1621(13) 0.501(3) -0.0185(16) 0.257(5) Uani 1 1 d . U . . .
C5 C -0.1490(8) 0.4352(17) 0.0620(10) 0.213(4) Uani 1 1 d . U . . .
F3 F -0.1395(12) 0.6572(13) 0.0649(14) 0.176(4) Uani 0.5 1 d . U P A 1
F2 F -0.1879(17) 0.580(3) 0.0974(18) 0.237(7) Uani 0.5 1 d . U P A -1
F1 F -0.1344(17) 0.3481(19) -0.0520(14) 0.217(9) Uani 0.5 1 d . . P A 1
F6 F -0.2058(13) 0.3021(14) 0.0208(16) 0.205(6) Uani 0.5 1 d . . P A -1
F10 F -0.1093(11) 0.608(2) -0.026(2) 0.239(10) Uani 0.5 1 d . . P A 1
F4 F -0.2926(14) 0.551(2) -0.0292(14) 0.257(5) Uani 0.5 1 d . . P A 1
F39 F -0.2668(8) 0.5197(18) -0.0820(6) 0.210(6) Uani 0.5 1 d . . P A -1
F11 F -0.0997(11) 0.462(4) -0.0632(5) 0.273(13) Uani 0.5 1 d . . P A -1


_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
C001 H00A 0.9700 . ?
C001 H00B 0.9700 . ?
C001 C005 1.529(5) . ?
C001 C00D 1.525(4) . ?
C002 H002 0.9300 . ?
C002 C003 1.486(5) . ?
C002 C00E 1.328(5) . ?
C003 H00C 0.9700 . ?
C003 H00D 0.9700 . ?
C003 C00C 1.532(4) . ?
O004 C00M 1.474(4) . ?
O004 C00R 1.291(7) . ?
C005 H00E 0.9700 . ?
C005 H00F 0.9700 . ?
C005 C00B 1.556(4) . ?
C006 H006 0.9800 . ?
C006 C009 1.554(4) . ?
C006 C00C 1.537(4) . ?
C006 C00F 1.541(4) . ?
C007 H00G 0.9600 . ?
C007 H00H 0.9600 . ?
C007 H00I 0.9600 . ?
C007 C009 1.547(5) . ?
C008 H00J 0.9600 . ?
C008 H00K 0.9600 . ?
C008 H00L 0.9600 . ?
C008 C00A 1.539(5) . ?
C009 C00E 1.514(5) . ?
C009 C00J 1.542(5) . ?
C00A C00B 1.550(4) . ?
C00A C00D 1.539(3) . ?
C00A C00G 1.527(4) . ?
C00B H00M 0.9800 . ?
C00B C00H 1.539(4) . ?
C00C H00N 0.9800 . ?
C00C C00D 1.520(4) . ?
C00D H00O 0.9800 . ?
C00E C00T 1.521(5) . ?
C00F H00P 0.9700 . ?
C00F H00Q 0.9700 . ?
C00F C00G 1.530(5) . ?
C00G H00R 0.9700 . ?
C00G H00S 0.9700 . ?
C00H H00T 0.9800 . ?
C00H C00N 1.536(5) . ?
C00H C00S 1.534(5) . ?
O00I C00R 1.143(8) . ?
C00J H00U 0.9700 . ?
C00J H00V 0.9700 . ?
C00J C00L 1.520(5) . ?
C00K H00W 0.9700 . ?
C00K H00X 0.9700 . ?
C00K C00O 1.522(6) . ?
C00K C00U 1.504(7) . ?
C00L H00Y 0.9700 . ?
C00L H 0.9700 . ?
C00L C00M 1.491(7) . ?
C00M H00Z 0.9800 . ?
C00M C00T 1.520(7) . ?
C00N H00 0.9600 . ?
C00N HA 0.9600 . ?
C00N HB 0.9600 . ?
C00O H1 0.9700 . ?
C00O HC 0.9700 . ?
C00O C00S 1.521(5) . ?
C00R C5 1.524(11) . ?
C00S H2 0.9700 . ?
C00S HD 0.9700 . ?
C00T H3 0.9700 . ?
C00T HE 0.9700 . ?
C00U H4 0.9800 . ?
C00U C00W 1.513(8) . ?
C00U C010 1.417(11) . ?
C00W H5 0.9600 . ?
C00W HF 0.9600 . ?
C00W HG 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
F7 F5 1.36(3) . ?
F7 C5 1.349(16) . ?
F7 F6 1.29(3) . ?
F5 C5 1.68(2) . ?
F5 F2 0.99(2) . ?
C7 C5 1.22(2) . ?
C7 F3 1.80(3) . ?
C7 F2 1.82(3) . ?
C7 F1 1.56(3) . ?
C7 F10 1.20(2) . ?
C7 F4 1.66(2) . ?
C7 F39 1.363(15) . ?
C7 F11 1.16(2) . ?
C5 F2 1.54(2) . ?
C5 F1 1.78(2) . ?
C5 F6 1.456(17) . ?
F3 F2 1.10(2) . ?
F3 F10 1.45(3) . ?
F1 F6 1.55(3) . ?
F1 F11 1.17(3) . ?
F10 F11 1.46(3) . ?
F4 F39 0.90(2) . ?

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
H00A C001 H00B 109.0 . . ?
C005 C001 H00A 111.0 . . ?
C005 C001 H00B 111.0 . . ?
C00D C001 H00A 111.0 . . ?
C00D C001 H00B 111.0 . . ?
C00D C001 C005 103.6(2) . . ?
C003 C002 H002 117.2 . . ?
C00E C002 H002 117.2 . . ?
C00E C002 C003 125.7(3) . . ?
C002 C003 H00C 109.1 . . ?
C002 C003 H00D 109.1 . . ?
C002 C003 C00C 112.6(2) . . ?
H00C C003 H00D 107.8 . . ?
C00C C003 H00C 109.1 . . ?
C00C C003 H00D 109.1 . . ?
C00R O004 C00M 117.2(4) . . ?
C001 C005 H00E 110.2 . . ?
C001 C005 H00F 110.2 . . ?
C001 C005 C00B 107.5(2) . . ?
H00E C005 H00F 108.5 . . ?
C00B C005 H00E 110.2 . . ?
C00B C005 H00F 110.2 . . ?
C009 C006 H006 106.2 . . ?
C00C C006 H006 106.2 . . ?
C00C C006 C009 112.3(2) . . ?
C00C C006 C00F 111.9(2) . . ?
C00F C006 H006 106.2 . . ?
C00F C006 C009 113.5(2) . . ?
H00G C007 H00H 109.5 . . ?
H00G C007 H00I 109.5 . . ?
H00H C007 H00I 109.5 . . ?
C009 C007 H00G 109.5 . . ?
C009 C007 H00H 109.5 . . ?
C009 C007 H00I 109.5 . . ?
H00J C008 H00K 109.5 . . ?
H00J C008 H00L 109.5 . . ?
H00K C008 H00L 109.5 . . ?
C00A C008 H00J 109.5 . . ?
C00A C008 H00K 109.5 . . ?
C00A C008 H00L 109.5 . . ?
C007 C009 C006 111.6(3) . . ?
C00E C009 C006 110.2(2) . . ?
C00E C009 C007 107.9(3) . . ?
C00E C009 C00J 109.0(3) . . ?
C00J C009 C006 108.1(3) . . ?
C00J C009 C007 110.0(3) . . ?
C008 C00A C00B 109.8(3) . . ?
C008 C00A C00D 111.4(2) . . ?
C00D C00A C00B 100.5(2) . . ?
C00G C00A C008 111.2(3) . . ?
C00G C00A C00B 117.0(2) . . ?
C00G C00A C00D 106.3(2) . . ?
C005 C00B H00M 107.1 . . ?
C00A C00B C005 103.6(2) . . ?
C00A C00B H00M 107.1 . . ?
C00H C00B C005 111.7(2) . . ?
C00H C00B C00A 119.6(2) . . ?
C00H C00B H00M 107.1 . . ?
C003 C00C C006 109.7(2) . . ?
C003 C00C H00N 108.8 . . ?
C006 C00C H00N 108.8 . . ?
C00D C00C C003 110.8(2) . . ?
C00D C00C C006 110.0(2) . . ?
C00D C00C H00N 108.8 . . ?
C001 C00D C00A 104.1(2) . . ?
C001 C00D H00O 106.1 . . ?
C00A C00D H00O 106.1 . . ?
C00C C00D C001 118.5(2) . . ?
C00C C00D C00A 115.0(2) . . ?
C00C C00D H00O 106.1 . . ?
C002 C00E C009 122.7(3) . . ?
C002 C00E C00T 120.7(3) . . ?
C009 C00E C00T 116.6(3) . . ?
C006 C00F H00P 108.8 . . ?
C006 C00F H00Q 108.8 . . ?
H00P C00F H00Q 107.7 . . ?
C00G C00F C006 113.8(2) . . ?
C00G C00F H00P 108.8 . . ?
C00G C00F H00Q 108.8 . . ?
C00A C00G C00F 112.0(3) . . ?
C00A C00G H00R 109.2 . . ?
C00A C00G H00S 109.2 . . ?
C00F C00G H00R 109.2 . . ?
C00F C00G H00S 109.2 . . ?
H00R C00G H00S 107.9 . . ?
C00B C00H H00T 107.7 . . ?
C00N C00H C00B 112.4(3) . . ?
C00N C00H H00T 107.7 . . ?
C00S C00H C00B 111.2(3) . . ?
C00S C00H H00T 107.7 . . ?
C00S C00H C00N 109.9(3) . . ?
C009 C00J H00U 108.6 . . ?
C009 C00J H00V 108.6 . . ?
H00U C00J H00V 107.6 . . ?
C00L C00J C009 114.5(4) . . ?
C00L C00J H00U 108.6 . . ?
C00L C00J H00V 108.6 . . ?
H00W C00K H00X 107.2 . . ?
C00O C00K H00W 107.9 . . ?
C00O C00K H00X 107.9 . . ?
C00U C00K H00W 107.9 . . ?
C00U C00K H00X 107.9 . . ?
C00U C00K C00O 117.7(4) . . ?
C00J C00L H00Y 109.8 . . ?
C00J C00L H 109.8 . . ?
H00Y C00L H 108.3 . . ?
C00M C00L C00J 109.3(3) . . ?
C00M C00L H00Y 109.8 . . ?
C00M C00L H 109.8 . . ?
O004 C00M C00L 108.1(3) . . ?
O004 C00M H00Z 110.0 . . ?
O004 C00M C00T 107.5(4) . . ?
C00L C00M H00Z 110.0 . . ?
C00L C00M C00T 111.3(3) . . ?
C00T C00M H00Z 110.0 . . ?
C00H C00N H00 109.5 . . ?
C00H C00N HA 109.5 . . ?
C00H C00N HB 109.5 . . ?
H00 C00N HA 109.5 . . ?
H00 C00N HB 109.5 . . ?
HA C00N HB 109.5 . . ?
C00K C00O H1 109.2 . . ?
C00K C00O HC 109.2 . . ?
H1 C00O HC 107.9 . . ?
C00S C00O C00K 112.1(4) . . ?
C00S C00O H1 109.2 . . ?
C00S C00O HC 109.2 . . ?
O004 C00R C5 111.7(7) . . ?
O00I C00R O004 128.0(6) . . ?
O00I C00R C5 119.4(7) . . ?
C00H C00S H2 108.6 . . ?
C00H C00S HD 108.6 . . ?
C00O C00S C00H 114.7(3) . . ?
C00O C00S H2 108.6 . . ?
C00O C00S HD 108.6 . . ?
H2 C00S HD 107.6 . . ?
C00E C00T H3 109.6 . . ?
C00E C00T HE 109.6 . . ?
C00M C00T C00E 110.2(4) . . ?
C00M C00T H3 109.6 . . ?
C00M C00T HE 109.6 . . ?
H3 C00T HE 108.1 . . ?
C00K C00U H4 105.8 . . ?
C00K C00U C00W 111.8(5) . . ?
C00W C00U H4 105.8 . . ?
C010 C00U C00K 114.2(6) . . ?
C010 C00U H4 105.8 . . ?
C010 C00U C00W 112.7(7) . . ?
C00U C00W H5 109.5 . . ?
C00U C00W HF 109.5 . . ?
C00U C00W HG 109.5 . . ?
H5 C00W HF 109.5 . . ?
H5 C00W HG 109.5 . . ?
HF C00W HG 109.5 . . ?
C00U C010 H01A 109.5 . . ?
C00U C010 H01B 109.5 . . ?
C00U C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C5 F7 F5 76.4(15) . . ?
F6 F7 F5 142.3(14) . . ?
F6 F7 C5 67.0(14) . . ?
F7 F5 C5 51.4(8) . . ?
F2 F5 F7 111.6(19) . . ?
F2 F5 C5 64.8(14) . . ?
C5 C7 F3 83.8(15) . . ?
C5 C7 F2 56.9(13) . . ?
C5 C7 F1 79.0(17) . . ?
C5 C7 F4 96.4(17) . . ?
C5 C7 F39 119.7(19) . . ?
F3 C7 F2 35.4(8) . . ?
F1 C7 F3 154.3(11) . . ?
F1 C7 F2 136(2) . . ?
F1 C7 F4 121.2(17) . . ?
F10 C7 C5 122.9(19) . . ?
F10 C7 F3 53.1(17) . . ?
F10 C7 F2 88(2) . . ?
F10 C7 F1 124(3) . . ?
F10 C7 F4 108.0(18) . . ?
F10 C7 F39 107.3(17) . . ?
F4 C7 F3 79.4(13) . . ?
F4 C7 F2 64.4(12) . . ?
F39 C7 F3 104.5(14) . . ?
F39 C7 F2 97.2(14) . . ?
F39 C7 F1 100.5(16) . . ?
F39 C7 F4 32.9(7) . . ?
F11 C7 C5 111(2) . . ?
F11 C7 F3 124(2) . . ?
F11 C7 F2 149.7(15) . . ?
F11 C7 F1 48.2(19) . . ?
F11 C7 F10 76(2) . . ?
F11 C7 F4 145.0(17) . . ?
F11 C7 F39 112.1(17) . . ?
C00R C5 F5 105.6(11) . . ?
C00R C5 F2 108.2(12) . . ?
C00R C5 F1 100.1(12) . . ?
F7 C5 C00R 112.5(11) . . ?
F7 C5 F5 52.2(15) . . ?
F7 C5 F2 85.1(19) . . ?
F7 C5 F1 109(2) . . ?
F7 C5 F6 54.6(15) . . ?
F5 C5 F1 152.7(10) . . ?
C7 C5 C00R 126.5(12) . . ?
C7 C5 F7 120.7(13) . . ?
C7 C5 F5 110.0(15) . . ?
C7 C5 F2 81.9(15) . . ?
C7 C5 F1 59.0(14) . . ?
C7 C5 F6 99.0(17) . . ?
F2 C5 F5 35.6(10) . . ?
F2 C5 F1 140.5(13) . . ?
F6 C5 C00R 107.8(12) . . ?
F6 C5 F5 106.3(13) . . ?
F6 C5 F2 133.8(13) . . ?
F6 C5 F1 56.0(11) . . ?
F2 F3 C7 73.3(15) . . ?
F2 F3 F10 114.9(16) . . ?
F10 F3 C7 41.7(8) . . ?
F5 F2 C7 112(2) . . ?
F5 F2 C5 80(2) . . ?
F5 F2 F3 174(3) . . ?
C5 F2 C7 41.3(9) . . ?
F3 F2 C7 71.3(15) . . ?
F3 F2 C5 101.1(17) . . ?
C7 F1 C5 42.0(10) . . ?
F6 F1 C7 81.9(15) . . ?
F6 F1 C5 51.2(8) . . ?
F11 F1 C7 47.9(11) . . ?
F11 F1 C5 80.1(10) . . ?
F11 F1 F6 128.9(17) . . ?
F7 F6 C5 58.5(10) . . ?
F7 F6 F1 128.9(14) . . ?
C5 F6 F1 72.7(10) . . ?
C7 F10 F3 85.3(19) . . ?
C7 F10 F11 50.8(14) . . ?
F3 F10 F11 130.5(15) . . ?
F39 F4 C7 55.2(13) . . ?
F4 F39 C7 91.9(14) . . ?
C7 F11 F1 84(2) . . ?
C7 F11 F10 53.3(16) . . ?
F1 F11 F10 136.7(18) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C005 H00E F11 0.97 2.74 3.442(9) 129.9 1_656 yes
C00K H00X F3 0.97 2.82 3.514(15) 129.2 2_646 yes
C00M H00Z O00I 0.98 2.38 2.710(6) 99.1 . yes
C00T H3 O00I 0.97 3.11 3.456(8) 102.9 . yes
C010 H01C F7 0.96 2.71 3.59(2) 152.5 2_656 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C001 C005 C00B C00A 16.1(4) . . . . ?
C001 C005 C00B C00H 146.1(3) . . . . ?
C002 C003 C00C C006 -42.0(4) . . . . ?
C002 C003 C00C C00D -163.6(3) . . . . ?
C002 C00E C00T C00M -129.8(4) . . . . ?
C003 C002 C00E C009 0.6(6) . . . . ?
C003 C002 C00E C00T -178.5(4) . . . . ?
C003 C00C C00D C001 -57.5(3) . . . . ?
C003 C00C C00D C00A 178.4(2) . . . . ?
O004 C00M C00T C00E -174.8(3) . . . . ?
O004 C00R C5 F7 -166(2) . . . . ?
O004 C00R C5 F5 -111.0(13) . . . . ?
O004 C00R C5 C7 19(3) . . . . ?
O004 C00R C5 F2 -73.8(16) . . . . ?
O004 C00R C5 F1 78.3(14) . . . . ?
O004 C00R C5 F6 135.7(15) . . . . ?
C005 C001 C00D C00A -36.1(3) . . . . ?
C005 C001 C00D C00C -165.4(3) . . . . ?
C005 C00B C00H C00N -178.0(3) . . . . ?
C005 C00B C00H C00S 58.3(4) . . . . ?
C006 C009 C00E C002 15.9(5) . . . . ?
C006 C009 C00E C00T -165.0(3) . . . . ?
C006 C009 C00J C00L 169.0(3) . . . . ?
C006 C00C C00D C001 -179.0(2) . . . . ?
C006 C00C C00D C00A 57.0(3) . . . . ?
C006 C00F C00G C00A -54.7(4) . . . . ?
C007 C009 C00E C002 -106.2(4) . . . . ?
C007 C009 C00E C00T 73.0(4) . . . . ?
C007 C009 C00J C00L -68.9(4) . . . . ?
C008 C00A C00B C005 80.2(3) . . . . ?
C008 C00A C00B C00H -44.8(3) . . . . ?
C008 C00A C00D C001 -70.3(3) . . . . ?
C008 C00A C00D C00C 61.1(3) . . . . ?
C008 C00A C00G C00F -64.6(3) . . . . ?
C009 C006 C00C C003 60.3(3) . . . . ?
C009 C006 C00C C00D -177.6(2) . . . . ?
C009 C006 C00F C00G 177.6(3) . . . . ?
C009 C00E C00T C00M 51.0(4) . . . . ?
C009 C00J C00L C00M -57.3(5) . . . . ?
C00A C00B C00H C00N -56.9(4) . . . . ?
C00A C00B C00H C00S 179.4(3) . . . . ?
C00B C00A C00D C001 46.0(3) . . . . ?
C00B C00A C00D C00C 177.4(2) . . . . ?
C00B C00A C00G C00F 168.1(3) . . . . ?
C00B C00H C00S C00O -167.8(3) . . . . ?
C00C C006 C009 C007 73.8(3) . . . . ?
C00C C006 C009 C00E -46.1(3) . . . . ?
C00C C006 C009 C00J -165.1(3) . . . . ?
C00C C006 C00F C00G 49.3(4) . . . . ?
C00D C001 C005 C00B 12.0(4) . . . . ?
C00D C00A C00B C005 -37.3(3) . . . . ?
C00D C00A C00B C00H -162.3(3) . . . . ?
C00D C00A C00G C00F 56.8(3) . . . . ?
C00E C002 C003 C00C 13.0(5) . . . . ?
C00E C009 C00J C00L 49.3(4) . . . . ?
C00F C006 C009 C007 -54.3(4) . . . . ?
C00F C006 C009 C00E -174.2(3) . . . . ?
C00F C006 C009 C00J 66.8(4) . . . . ?
C00F C006 C00C C003 -170.8(3) . . . . ?
C00F C006 C00C C00D -48.7(3) . . . . ?
C00G C00A C00B C005 -151.8(3) . . . . ?
C00G C00A C00B C00H 83.1(3) . . . . ?
C00G C00A C00D C001 168.4(3) . . . . ?
C00G C00A C00D C00C -60.2(3) . . . . ?
O00I C00R C5 F7 4(3) . . . . ?
O00I C00R C5 F5 59.0(18) . . . . ?
O00I C00R C5 C7 -171(2) . . . . ?
O00I C00R C5 F2 96.2(17) . . . . ?
O00I C00R C5 F1 -111.8(15) . . . . ?
O00I C00R C5 F6 -54(2) . . . . ?
C00J C009 C00E C002 134.3(4) . . . . ?
C00J C009 C00E C00T -46.5(4) . . . . ?
C00J C00L C00M O004 177.8(4) . . . . ?
C00J C00L C00M C00T 59.9(5) . . . . ?
C00K C00O C00S C00H 176.0(4) . . . . ?
C00L C00M C00T C00E -56.6(4) . . . . ?
C00M O004 C00R O00I 11.5(18) . . . . ?
C00M O004 C00R C5 -179.6(9) . . . . ?
C00N C00H C00S C00O 67.1(5) . . . . ?
C00O C00K C00U C00W -176.8(6) . . . . ?
C00O C00K C00U C010 53.8(9) . . . . ?
C00R O004 C00M C00L 137.5(8) . . . . ?
C00R O004 C00M C00T -102.2(8) . . . . ?
C00R C5 F2 F5 -91.6(17) . . . . ?
C00R C5 F2 C7 125.9(13) . . . . ?
C00R C5 F2 F3 81.9(17) . . . . ?
C00R C5 F1 C7 -126.7(13) . . . . ?
C00R C5 F1 F6 104.7(11) . . . . ?
C00R C5 F1 F11 -92.2(12) . . . . ?
C00R C5 F6 F7 105.4(13) . . . . ?
C00R C5 F6 F1 -90.4(13) . . . . ?
C00U C00K C00O C00S 170.3(5) . . . . ?
F7 F5 C5 C00R -106.7(14) . . . . ?
F7 F5 C5 C7 113.9(17) . . . . ?
F7 F5 C5 F2 154(2) . . . . ?
F7 F5 C5 F1 53(3) . . . . ?
F7 F5 C5 F6 7.7(13) . . . . ?
F7 F5 F2 C7 4(2) . . . . ?
F7 F5 F2 C5 -21.8(15) . . . . ?
F7 C5 F2 F5 20.6(16) . . . . ?
F7 C5 F2 C7 -122.0(14) . . . . ?
F7 C5 F2 F3 -166.0(19) . . . . ?
F7 C5 F1 C7 115.0(16) . . . . ?
F7 C5 F1 F6 -13.5(13) . . . . ?
F7 C5 F1 F11 149.6(15) . . . . ?
F7 C5 F6 F1 164.2(14) . . . . ?
F5 F7 C5 C00R 92.6(17) . . . . ?
F5 F7 C5 C7 -93(2) . . . . ?
F5 F7 C5 F2 -15.0(11) . . . . ?
F5 F7 C5 F1 -157.2(12) . . . . ?
F5 F7 C5 F6 -171.0(15) . . . . ?
F5 F7 F6 C5 14(2) . . . . ?
F5 F7 F6 F1 -5(4) . . . . ?
F5 C5 F2 C7 -142.6(19) . . . . ?
F5 C5 F2 F3 173(3) . . . . ?
F5 C5 F1 C7 73(3) . . . . ?
F5 C5 F1 F6 -56(3) . . . . ?
F5 C5 F1 F11 108(3) . . . . ?
F5 C5 F6 F7 -7.4(13) . . . . ?
F5 C5 F6 F1 156.8(10) . . . . ?
C7 C5 F2 F5 142.6(19) . . . . ?
C7 C5 F2 F3 -44.0(17) . . . . ?
C7 C5 F1 F6 -128.5(14) . . . . ?
C7 C5 F1 F11 34.6(12) . . . . ?
C7 C5 F6 F7 -121.5(16) . . . . ?
C7 C5 F6 F1 42.8(13) . . . . ?
C7 F3 F2 C5 28.9(10) . . . . ?
C7 F3 F10 F11 -25.1(11) . . . . ?
C7 F1 F6 F7 -14.6(18) . . . . ?
C7 F1 F6 C5 -31.9(8) . . . . ?
C7 F1 F11 F10 8.8(15) . . . . ?
C7 F10 F11 F1 -10.9(19) . . . . ?
C5 F7 F5 F2 25.5(18) . . . . ?
C5 F7 F6 F1 -19.5(16) . . . . ?
C5 F5 F2 C7 25.7(10) . . . . ?
C5 C7 F3 F2 -37.3(14) . . . . ?
C5 C7 F3 F10 140.0(14) . . . . ?
C5 C7 F2 F5 -40.3(17) . . . . ?
C5 C7 F2 F3 134.0(16) . . . . ?
C5 C7 F1 F6 38.0(10) . . . . ?
C5 C7 F1 F11 -131.1(14) . . . . ?
C5 C7 F10 F3 -50(2) . . . . ?
C5 C7 F10 F11 106(2) . . . . ?
C5 C7 F4 F39 -138(3) . . . . ?
C5 C7 F39 F4 50(3) . . . . ?
C5 C7 F11 F1 52(2) . . . . ?
C5 C7 F11 F10 -120(2) . . . . ?
C5 F1 F6 F7 17.3(14) . . . . ?
C5 F1 F11 C7 -30.8(9) . . . . ?
C5 F1 F11 F10 -22.0(18) . . . . ?
F3 C7 C5 C00R -81.8(19) . . . . ?
F3 C7 C5 F7 104(3) . . . . ?
F3 C7 C5 F5 46.9(15) . . . . ?
F3 C7 C5 F2 24.8(9) . . . . ?
F3 C7 C5 F1 -160.9(14) . . . . ?
F3 C7 C5 F6 158.0(13) . . . . ?
F3 C7 F2 F5 -174(3) . . . . ?
F3 C7 F2 C5 -134.0(16) . . . . ?
F3 C7 F1 C5 49(5) . . . . ?
F3 C7 F1 F6 87(5) . . . . ?
F3 C7 F1 F11 -82(5) . . . . ?
F3 C7 F10 F11 155.4(10) . . . . ?
F3 C7 F4 F39 139(3) . . . . ?
F3 C7 F39 F4 -41(3) . . . . ?
F3 C7 F11 F1 148.8(19) . . . . ?
F3 C7 F11 F10 -23.6(15) . . . . ?
F3 F10 F11 C7 33.1(15) . . . . ?
F3 F10 F11 F1 22(2) . . . . ?
F2 F5 C5 C00R 99.6(17) . . . . ?
F2 F5 C5 F7 -154(2) . . . . ?
F2 F5 C5 C7 -40(2) . . . . ?
F2 F5 C5 F1 -101(3) . . . . ?
F2 F5 C5 F6 -146.1(19) . . . . ?
F2 C7 C5 C00R -107(2) . . . . ?
F2 C7 C5 F7 79(3) . . . . ?
F2 C7 C5 F5 22.1(13) . . . . ?
F2 C7 C5 F1 174.3(14) . . . . ?
F2 C7 C5 F6 133.3(14) . . . . ?
F2 C7 F3 F10 177.3(16) . . . . ?
F2 C7 F1 C5 -6.8(15) . . . . ?
F2 C7 F1 F6 31(2) . . . . ?
F2 C7 F1 F11 -138(2) . . . . ?
F2 C7 F10 F3 -1.6(9) . . . . ?
F2 C7 F10 F11 153.8(12) . . . . ?
F2 C7 F4 F39 173(3) . . . . ?
F2 C7 F39 F4 -6(3) . . . . ?
F2 C7 F11 F1 112(5) . . . . ?
F2 C7 F11 F10 -61(5) . . . . ?
F2 C5 F1 C7 9(2) . . . . ?
F2 C5 F1 F6 -120(2) . . . . ?
F2 C5 F1 F11 43(2) . . . . ?
F2 C5 F6 F7 -34(2) . . . . ?
F2 C5 F6 F1 130.0(19) . . . . ?
F2 F3 F10 C7 2.9(17) . . . . ?
F2 F3 F10 F11 -22(2) . . . . ?
F1 C7 C5 C00R 79(2) . . . . ?
F1 C7 C5 F7 -95(3) . . . . ?
F1 C7 C5 F5 -152.2(14) . . . . ?
F1 C7 C5 F2 -174.3(14) . . . . ?
F1 C7 C5 F6 -41.1(12) . . . . ?
F1 C7 F3 F2 -85(5) . . . . ?
F1 C7 F3 F10 92(5) . . . . ?
F1 C7 F2 F5 -32(3) . . . . ?
F1 C7 F2 C5 8.0(18) . . . . ?
F1 C7 F2 F3 142(2) . . . . ?
F1 C7 F10 F3 -148.7(17) . . . . ?
F1 C7 F10 F11 6.7(13) . . . . ?
F1 C7 F4 F39 -57(3) . . . . ?
F1 C7 F39 F4 133(3) . . . . ?
F1 C7 F11 F10 -172.5(13) . . . . ?
F1 C5 F2 F5 135(2) . . . . ?
F1 C5 F2 C7 -8(2) . . . . ?
F1 C5 F2 F3 -52(3) . . . . ?
F1 C5 F6 F7 -164.2(14) . . . . ?
F6 F7 F5 C5 -14(2) . . . . ?
F6 F7 F5 F2 12(3) . . . . ?
F6 F7 C5 C00R -96.4(17) . . . . ?
F6 F7 C5 F5 171.0(15) . . . . ?
F6 F7 C5 C7 78(2) . . . . ?
F6 F7 C5 F2 156.0(14) . . . . ?
F6 F7 C5 F1 13.8(13) . . . . ?
F6 C5 F2 F5 48(3) . . . . ?
F6 C5 F2 C7 -95(2) . . . . ?
F6 C5 F2 F3 -139(2) . . . . ?
F6 C5 F1 C7 128.5(14) . . . . ?
F6 C5 F1 F11 163.1(16) . . . . ?
F6 F1 F11 C7 -13.8(19) . . . . ?
F6 F1 F11 F10 -5(3) . . . . ?
F10 C7 C5 C00R -44(4) . . . . ?
F10 C7 C5 F7 142(3) . . . . ?
F10 C7 C5 F5 85(3) . . . . ?
F10 C7 C5 F2 63(3) . . . . ?
F10 C7 C5 F1 -123(3) . . . . ?
F10 C7 C5 F6 -164(3) . . . . ?
F10 C7 F3 F2 -177.3(16) . . . . ?
F10 C7 F2 F5 -172.1(18) . . . . ?
F10 C7 F2 C5 -131.8(13) . . . . ?
F10 C7 F2 F3 2.2(13) . . . . ?
F10 C7 F1 C5 122(2) . . . . ?
F10 C7 F1 F6 160.4(19) . . . . ?
F10 C7 F1 F11 -8.8(17) . . . . ?
F10 C7 F4 F39 94(3) . . . . ?
F10 C7 F39 F4 -97(3) . . . . ?
F10 C7 F11 F1 172.5(13) . . . . ?
F10 F3 F2 C7 -2.0(12) . . . . ?
F10 F3 F2 C5 26.9(18) . . . . ?
F4 C7 C5 C00R -160.3(17) . . . . ?
F4 C7 C5 F7 26(3) . . . . ?
F4 C7 C5 F5 -31.6(19) . . . . ?
F4 C7 C5 F2 -53.7(14) . . . . ?
F4 C7 C5 F1 120.6(16) . . . . ?
F4 C7 C5 F6 79.5(16) . . . . ?
F4 C7 F3 F2 60.4(15) . . . . ?
F4 C7 F3 F10 -122.3(14) . . . . ?
F4 C7 F2 F5 77.1(19) . . . . ?
F4 C7 F2 C5 117.3(16) . . . . ?
F4 C7 F2 F3 -108.6(15) . . . . ?
F4 C7 F1 C5 -91(2) . . . . ?
F4 C7 F1 F6 -52.8(19) . . . . ?
F4 C7 F1 F11 138(2) . . . . ?
F4 C7 F10 F3 60.8(15) . . . . ?
F4 C7 F10 F11 -144(2) . . . . ?
F4 C7 F11 F1 -86(5) . . . . ?
F4 C7 F11 F10 101(5) . . . . ?
F39 C7 C5 C00R 175.0(16) . . . . ?
F39 C7 C5 F7 1(4) . . . . ?
F39 C7 C5 F5 -56(3) . . . . ?
F39 C7 C5 F2 -78(2) . . . . ?
F39 C7 C5 F1 96(2) . . . . ?
F39 C7 C5 F6 55(2) . . . . ?
F39 C7 F3 F2 81.8(18) . . . . ?
F39 C7 F3 F10 -100.9(17) . . . . ?
F39 C7 F2 F5 81(2) . . . . ?
F39 C7 F2 C5 120.9(19) . . . . ?
F39 C7 F2 F3 -105.0(17) . . . . ?
F39 C7 F1 C5 -118.5(19) . . . . ?
F39 C7 F1 F6 -80.5(14) . . . . ?
F39 C7 F1 F11 110.4(18) . . . . ?
F39 C7 F10 F3 95.4(17) . . . . ?
F39 C7 F10 F11 -109(2) . . . . ?
F39 C7 F11 F1 -84(2) . . . . ?
F39 C7 F11 F10 103(2) . . . . ?
F11 C7 C5 C00R 42(3) . . . . ?
F11 C7 C5 F7 -132(3) . . . . ?
F11 C7 C5 F5 171(2) . . . . ?
F11 C7 C5 F2 149(3) . . . . ?
F11 C7 C5 F1 -37(2) . . . . ?
F11 C7 C5 F6 -78(2) . . . . ?
F11 C7 F3 F2 -148(2) . . . . ?
F11 C7 F3 F10 29.1(19) . . . . ?
F11 C7 F2 F5 -114(6) . . . . ?
F11 C7 F2 C5 -74(5) . . . . ?
F11 C7 F2 F3 60(6) . . . . ?
F11 C7 F1 C5 131.1(14) . . . . ?
F11 C7 F1 F6 169.2(14) . . . . ?
F11 C7 F10 F3 -155.4(10) . . . . ?
F11 C7 F4 F39 3(5) . . . . ?
F11 C7 F39 F4 -178(3) . . . . ?
F11 F1 F6 F7 -4(3) . . . . ?
F11 F1 F6 C5 -21.6(17) . . . . ?

_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 1.895
_oxdiff_exptl_absorpt_empirical_full_min 0.533
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.3(4)
2 -0.3(4)

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: EA'
####################################################################### 
# 
# 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_jhh_dgc_dingsuan_100k_auto
_database_code_depnum_ccdc_archive 'CCDC 2322851'
loop_
_audit_author_name
_audit_author_address
'Huan-Huan Jiang'
;Southeast University
China
;
_audit_update_record             
;
2024-01-01 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_audit_creation_date             2023-05-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H45 F7 O2'
_chemical_formula_sum            'C31 H45 F7 O2'
_chemical_formula_weight         582.67
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H 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 0.0181 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'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.9607(4)
_cell_length_b                   8.8159(2)
_cell_length_c                   13.5926(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.421(3)
_cell_angle_gamma                90
_cell_volume                     1489.74(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7685
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.4530
_cell_measurement_theta_min      3.4260
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.928
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: EA'
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8697
_diffrn_reflns_point_group_measured_fraction_full 0.755
_diffrn_reflns_point_group_measured_fraction_max 0.705
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.586
_diffrn_reflns_theta_min         3.390
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  60.00   0.50    0.30    --  108.29 -61.00 120.00   50
  2  ω    -26.00  67.00   0.50    0.10    --   45.15 -77.00 -45.00  186
  3  ω     35.00  83.00   0.50    0.30    --  108.29 -77.00 -45.00   96
  4  ω     68.00  94.00   0.50    0.30    --  108.29 -77.00-150.00   52
  5  ω     35.00  66.00   0.50    0.30    --  108.29 -61.00-180.00   62
  6  ω    -32.00  27.00   0.50    0.10    --   45.15 -19.00 -30.00  118
  7  ω     20.00 100.00   0.50    0.10    --   45.15  77.00  81.00  160
  8  ω    122.00 162.00   0.50    0.30    --  108.29  77.00  81.00   80
  9  ω     89.00 176.00   0.50    0.30    --  108.29  30.00  60.00  174
 10  ω     98.00 166.00   0.50    0.30    --  108.29  30.00  30.00  136
 11  ω     83.00 109.00   0.50    0.30    --  108.29-125.00 -90.00   52
 12  ω     39.00  74.00   0.50    0.30    --  108.29-125.00 -90.00   70
 13  ω    -40.00   2.00   0.50    0.10    --  -45.15  77.00  81.00   84
 14  ω   -101.00 -29.00   0.50    0.30    -- -102.00  77.00  81.00  144
 15  ω    -98.00 -34.00   0.50    0.30    -- -102.00  77.00 -90.00  128
 16  ω   -175.00 -82.00   0.50    0.30    -- -102.00 -61.00   0.00  186
 17  ω   -157.00-130.00   0.50    0.30    -- -102.00 -77.00 -45.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0528137000
_diffrn_orient_matrix_UB_12      0.1387626000
_diffrn_orient_matrix_UB_13      0.0347854000
_diffrn_orient_matrix_UB_21      -0.0501356000
_diffrn_orient_matrix_UB_22      0.0455345000
_diffrn_orient_matrix_UB_23      -0.1128773000
_diffrn_orient_matrix_UB_31      -0.1003072000
_diffrn_orient_matrix_UB_32      -0.0958620000
_diffrn_orient_matrix_UB_33      -0.0031572000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.389
_reflns_Friedel_fraction_full    0.475
_reflns_Friedel_fraction_max     0.423
_reflns_number_gt                4320
_reflns_number_total             4409
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 1188 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         4409
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.062
_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)+(0.0925P)²+0.7085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1430
_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.a Ternary CH refined with riding coordinates:
 C22(H22), C17(H17), C2(H2), C18(H18), C14(H14), C1(H1), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C9(H9A,H9B), C16(H16A,H16B), C8(H8A,H8B), C11(H11A,H11B),
 C15(H15A,H15B), C12(H12A,H12B), C21(H21A,H21B), C19(H19A,H19B), C20(H20A,H20B),
  C6(H6A,H6B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C40(H40A,H40B,H40C), C25(H25A,H25B,H25C), C24(H24A,H24B,
 H24C), C23(H23A,H23B,H23C)
;
_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
F35 F -0.86824(18) -1.3017(3) 0.9248(2) 0.0534(7) Uani 1 1 d . . . . .
F32 F -0.64465(17) -1.5357(3) 0.9623(2) 0.0547(7) Uani 1 1 d . . . . .
F36 F -0.82979(18) -1.4714(4) 0.82529(15) 0.0557(8) Uani 1 1 d . . . . .
F34 F -0.68415(19) -1.4011(4) 1.07671(19) 0.0612(8) Uani 1 1 d . . . . .
F38 F -0.81459(19) -1.6792(4) 0.9886(3) 0.0778(11) Uani 1 1 d . . . . .
O27 O -1.05572(17) -1.4939(3) 0.87788(18) 0.0373(6) Uani 1 1 d . . . . .
F33 F -0.6628(2) -1.2955(4) 0.9435(3) 0.0820(12) Uani 1 1 d . . . . .
F37 F -0.89387(18) -1.5077(6) 1.05380(16) 0.0840(14) Uani 1 1 d . . . . .
C26 C -1.7528(2) -1.2655(4) 0.5480(2) 0.0237(6) Uani 1 1 d . . . . .
H26A H -1.687624 -1.224033 0.595953 0.036 Uiso 1 1 calc R U . . .
H26B H -1.812638 -1.259267 0.578559 0.036 Uiso 1 1 calc R U . . .
H26C H -1.770278 -1.207000 0.484092 0.036 Uiso 1 1 calc R U . . .
C3 C -1.4419(2) -1.4153(4) 0.4950(2) 0.0223(6) Uani 1 1 d . . . . .
H3A H -1.451662 -1.515540 0.460722 0.027 Uiso 1 1 calc R U . . .
H3B H -1.449354 -1.336823 0.441364 0.027 Uiso 1 1 calc R U . . .
C22 C -2.3176(2) -1.3812(4) 0.1840(2) 0.0230(6) Uani 1 1 d . . . . .
H22 H -2.298416 -1.271356 0.194306 0.028 Uiso 1 1 calc R U . . .
C17 C -1.6377(2) -1.4491(4) 0.4790(2) 0.0199(6) Uani 1 1 d . . . . .
H17 H -1.629077 -1.560386 0.469630 0.024 Uiso 1 1 calc R U . . .
C10 C -1.3941(2) -1.4227(4) 0.7255(2) 0.0216(6) Uani 1 1 d . . . . .
C40 C -1.4066(2) -1.2669(4) 0.7728(2) 0.0271(7) Uani 1 1 d . . . . .
H40A H -1.335485 -1.228142 0.810380 0.041 Uiso 1 1 calc R U . . .
H40B H -1.451029 -1.277920 0.819873 0.041 Uiso 1 1 calc R U . . .
H40C H -1.441105 -1.195650 0.717991 0.041 Uiso 1 1 calc R U . . .
C5 C -1.3082(2) -1.4083(4) 0.6683(2) 0.0226(6) Uani 1 1 d . . . . .
C2 C -1.5300(2) -1.3928(4) 0.5474(2) 0.0186(6) Uani 1 1 d . . . . .
H2 H -1.536166 -1.282089 0.560610 0.022 Uiso 1 1 calc R U . . .
C9 C -1.3566(2) -1.5425(4) 0.8109(2) 0.0243(6) Uani 1 1 d . . . . .
H9A H -1.405627 -1.539792 0.855098 0.029 Uiso 1 1 calc R U . . .
H9B H -1.362731 -1.644231 0.778957 0.029 Uiso 1 1 calc R U . . .
C16 C -1.6793(2) -1.3820(4) 0.3716(2) 0.0238(6) Uani 1 1 d . . . . .
H16A H -1.639279 -1.423100 0.325354 0.029 Uiso 1 1 calc R U . . .
H16B H -1.673100 -1.270042 0.373349 0.029 Uiso 1 1 calc R U . . .
C13 C -1.7336(2) -1.4317(4) 0.5251(2) 0.0192(6) Uani 1 1 d . . . . .
C4 C -1.3309(2) -1.4070(4) 0.5671(2) 0.0232(6) Uani 1 1 d . . . . .
H4 H -1.272411 -1.400265 0.538049 0.028 Uiso 1 1 calc R U . . .
C8 C -1.2409(2) -1.5207(4) 0.8785(2) 0.0285(7) Uani 1 1 d . . . . .
H8A H -1.234738 -1.423302 0.916071 0.034 Uiso 1 1 calc R U . . .
H8B H -1.221272 -1.603723 0.929444 0.034 Uiso 1 1 calc R U . . .
C18 C -1.9433(2) -1.4495(4) 0.4318(2) 0.0245(6) Uani 1 1 d . . . . .
H18 H -1.948271 -1.336262 0.430295 0.029 Uiso 1 1 calc R U . . .
C14 C -1.8269(2) -1.4923(4) 0.4338(2) 0.0218(6) Uani 1 1 d . . . . .
H14 H -1.821930 -1.605464 0.433613 0.026 Uiso 1 1 calc R U . . .
C11 C -1.5965(2) -1.4775(4) 0.6981(2) 0.0242(6) Uani 1 1 d . . . . .
H11A H -1.604923 -1.373889 0.722910 0.029 Uiso 1 1 calc R U . . .
H11B H -1.578989 -1.545989 0.758245 0.029 Uiso 1 1 calc R U . . .
O39 O -1.0024(3) -1.7298(5) 0.8657(5) 0.112(2) Uani 1 1 d . . . . .
C15 C -1.7980(2) -1.4321(4) 0.3373(2) 0.0255(7) Uani 1 1 d . . . . .
H15A H -1.808463 -1.512952 0.284818 0.031 Uiso 1 1 calc R U . . .
H15B H -1.844803 -1.345251 0.307292 0.031 Uiso 1 1 calc R U . . .
C12 C -1.7045(2) -1.5276(4) 0.6236(2) 0.0239(6) Uani 1 1 d . . . . .
H12A H -1.699828 -1.635690 0.605523 0.029 Uiso 1 1 calc R U . . .
H12B H -1.762140 -1.517771 0.657890 0.029 Uiso 1 1 calc R U . . .
C21 C -2.2131(2) -1.4719(4) 0.2093(2) 0.0265(7) Uani 1 1 d . . . . .
H21A H -2.177658 -1.455391 0.154498 0.032 Uiso 1 1 calc R U . . .
H21B H -2.230273 -1.581213 0.210066 0.032 Uiso 1 1 calc R U . . .
C1 C -1.5020(2) -1.4777(4) 0.6507(2) 0.0199(6) Uani 1 1 d . . . . .
H1 H -1.490476 -1.586018 0.634760 0.024 Uiso 1 1 calc R U . . .
C19 C -2.0257(2) -1.5096(4) 0.3341(2) 0.0258(6) Uani 1 1 d . . . . .
H19A H -1.996586 -1.495388 0.274770 0.031 Uiso 1 1 calc R U . . .
H19B H -2.036204 -1.619710 0.341855 0.031 Uiso 1 1 calc R U . . .
C20 C -2.1345(2) -1.4292(4) 0.3125(2) 0.0279(7) Uani 1 1 d . . . . .
H20A H -2.167500 -1.454299 0.367842 0.033 Uiso 1 1 calc R U . . .
H20B H -2.122486 -1.318171 0.314059 0.033 Uiso 1 1 calc R U . . .
C6 C -1.1919(2) -1.3935(4) 0.7340(2) 0.0279(7) Uani 1 1 d . . . . .
H6A H -1.142933 -1.398037 0.689850 0.033 Uiso 1 1 calc R U . . .
H6B H -1.181469 -1.294574 0.769923 0.033 Uiso 1 1 calc R U . . .
C30 C -0.8208(2) -1.4355(5) 0.9227(2) 0.0299(7) Uani 1 1 d . . . . .
C7 C -1.1659(2) -1.5207(4) 0.8115(2) 0.0291(7) Uani 1 1 d . . . . .
H7 H -1.169574 -1.620532 0.775718 0.035 Uiso 1 1 calc R U . . .
C25 C -1.9724(2) -1.5038(5) 0.5276(2) 0.0361(9) Uani 1 1 d . . . . .
H25A H -1.959180 -1.613097 0.536301 0.054 Uiso 1 1 calc R U . . .
H25B H -2.048494 -1.482920 0.519990 0.054 Uiso 1 1 calc R U . . .
H25C H -1.927979 -1.450089 0.587953 0.054 Uiso 1 1 calc R U . . .
C24 C -2.3861(2) -1.4218(5) 0.2544(2) 0.0340(8) Uani 1 1 d . . . . .
H24A H -2.406662 -1.529004 0.245244 0.051 Uiso 1 1 calc R U . . .
H24B H -2.450962 -1.358686 0.237492 0.051 Uiso 1 1 calc R U . . .
H24C H -2.344776 -1.403993 0.325831 0.051 Uiso 1 1 calc R U . . .
C28 C -0.9883(3) -1.6046(5) 0.8927(3) 0.0406(9) Uani 1 1 d . . . . .
C31 C -0.6999(3) -1.4182(5) 0.9784(3) 0.0391(8) Uani 1 1 d . . . . .
C29 C -0.8796(3) -1.5554(5) 0.9675(3) 0.0385(9) Uani 1 1 d . . . . .
C23 C -2.3837(2) -1.4025(5) 0.0721(2) 0.0320(8) Uani 1 1 d . . . . .
H23A H -2.340319 -1.373330 0.026686 0.048 Uiso 1 1 calc R U . . .
H23B H -2.448215 -1.338763 0.057775 0.048 Uiso 1 1 calc R U . . .
H23C H -2.404993 -1.509167 0.060252 0.048 Uiso 1 1 calc R U . . .


_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
F35 C30 1.334(5) . ?
F32 C31 1.312(5) . ?
F36 C30 1.334(4) . ?
F34 C31 1.302(5) . ?
F38 C29 1.359(5) . ?
O27 C7 1.476(3) . ?
O27 C28 1.288(5) . ?
F33 C31 1.326(5) . ?
F37 C29 1.307(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C13 1.533(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.520(3) . ?
C3 C4 1.496(4) . ?
C22 H22 1.0000 . ?
C22 C21 1.526(4) . ?
C22 C24 1.521(4) . ?
C22 C23 1.531(4) . ?
C17 H17 1.0000 . ?
C17 C2 1.525(4) . ?
C17 C16 1.525(4) . ?
C17 C13 1.548(3) . ?
C10 C40 1.545(4) . ?
C10 C5 1.532(4) . ?
C10 C9 1.543(4) . ?
C10 C1 1.556(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C5 C4 1.323(4) . ?
C5 C6 1.525(4) . ?
C2 H2 1.0000 . ?
C2 C1 1.541(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.534(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.542(4) . ?
C13 C14 1.562(4) . ?
C13 C12 1.537(4) . ?
C4 H4 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.509(4) . ?
C18 H18 1.0000 . ?
C18 C14 1.548(4) . ?
C18 C19 1.544(4) . ?
C18 C25 1.531(4) . ?
C14 H14 1.0000 . ?
C14 C15 1.556(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.543(4) . ?
C11 C1 1.537(4) . ?
O39 C28 1.161(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.529(4) . ?
C1 H1 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.531(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.510(5) . ?
C30 C31 1.543(4) . ?
C30 C29 1.526(5) . ?
C7 H7 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C28 C29 1.549(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

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
C28 O27 C7 118.0(3) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 C26 H26A 109.5 . . ?
C13 C26 H26B 109.5 . . ?
C13 C26 H26C 109.5 . . ?
H3A C3 H3B 107.7 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C4 C3 C2 113.4(2) . . ?
C21 C22 H22 107.8 . . ?
C21 C22 C23 111.8(3) . . ?
C24 C22 H22 107.8 . . ?
C24 C22 C21 111.9(3) . . ?
C24 C22 C23 109.5(2) . . ?
C23 C22 H22 107.8 . . ?
C2 C17 H17 106.3 . . ?
C2 C17 C13 115.0(2) . . ?
C16 C17 H17 106.3 . . ?
C16 C17 C2 118.2(2) . . ?
C16 C17 C13 104.0(2) . . ?
C13 C17 H17 106.3 . . ?
C40 C10 C1 111.6(2) . . ?
C5 C10 C40 108.3(3) . . ?
C5 C10 C9 108.6(2) . . ?
C5 C10 C1 110.0(2) . . ?
C9 C10 C40 110.1(2) . . ?
C9 C10 C1 108.2(3) . . ?
C10 C40 H40A 109.5 . . ?
C10 C40 H40B 109.5 . . ?
C10 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C4 C5 C10 123.3(2) . . ?
C4 C5 C6 120.0(3) . . ?
C6 C5 C10 116.7(2) . . ?
C3 C2 C17 110.6(2) . . ?
C3 C2 H2 108.7 . . ?
C3 C2 C1 110.4(2) . . ?
C17 C2 H2 108.7 . . ?
C17 C2 C1 109.7(2) . . ?
C1 C2 H2 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C8 C9 C10 114.3(3) . . ?
C8 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C17 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
C17 C16 C15 103.4(2) . . ?
H16A C16 H16B 109.1 . . ?
C15 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
C26 C13 C17 111.8(2) . . ?
C26 C13 C14 110.8(2) . . ?
C26 C13 C12 111.2(2) . . ?
C17 C13 C14 100.1(2) . . ?
C12 C13 C17 105.7(2) . . ?
C12 C13 C14 116.6(3) . . ?
C3 C4 H4 117.6 . . ?
C5 C4 C3 124.8(2) . . ?
C5 C4 H4 117.6 . . ?
C9 C8 H8A 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C7 C8 C9 109.0(2) . . ?
C7 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
C14 C18 H18 107.5 . . ?
C19 C18 H18 107.5 . . ?
C19 C18 C14 111.4(2) . . ?
C25 C18 H18 107.5 . . ?
C25 C18 C14 112.4(2) . . ?
C25 C18 C19 110.4(3) . . ?
C13 C14 H14 107.9 . . ?
C18 C14 C13 117.6(2) . . ?
C18 C14 H14 107.9 . . ?
C18 C14 C15 111.6(2) . . ?
C15 C14 C13 103.7(2) . . ?
C15 C14 H14 107.9 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C1 C11 H11A 108.7 . . ?
C1 C11 H11B 108.7 . . ?
C1 C11 C12 114.0(2) . . ?
C16 C15 C14 107.5(2) . . ?
C16 C15 H15A 110.2 . . ?
C16 C15 H15B 110.2 . . ?
C14 C15 H15A 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
C13 C12 C11 111.6(3) . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C22 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
C22 C21 C20 113.4(3) . . ?
H21A C21 H21B 107.7 . . ?
C20 C21 H21A 108.9 . . ?
C20 C21 H21B 108.9 . . ?
C10 C1 H1 106.1 . . ?
C2 C1 C10 112.4(2) . . ?
C2 C1 H1 106.1 . . ?
C11 C1 C10 113.7(2) . . ?
C11 C1 C2 111.8(2) . . ?
C11 C1 H1 106.1 . . ?
C18 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
C20 C19 C18 112.4(3) . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
C21 C20 C19 113.6(3) . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 C5 109.5(3) . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
F35 C30 F36 108.6(3) . . ?
F35 C30 C31 108.2(3) . . ?
F35 C30 C29 108.6(3) . . ?
F36 C30 C31 107.6(3) . . ?
F36 C30 C29 108.6(3) . . ?
C29 C30 C31 115.1(3) . . ?
O27 C7 C8 107.9(2) . . ?
O27 C7 C6 107.1(3) . . ?
O27 C7 H7 110.1 . . ?
C8 C7 C6 111.5(3) . . ?
C8 C7 H7 110.1 . . ?
C6 C7 H7 110.1 . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O27 C28 C29 109.9(3) . . ?
O39 C28 O27 129.2(4) . . ?
O39 C28 C29 120.5(4) . . ?
F32 C31 F33 108.3(3) . . ?
F32 C31 C30 111.5(3) . . ?
F34 C31 F32 109.1(3) . . ?
F34 C31 F33 107.8(4) . . ?
F34 C31 C30 111.0(3) . . ?
F33 C31 C30 109.0(3) . . ?
F38 C29 C30 106.9(3) . . ?
F38 C29 C28 107.9(3) . . ?
F37 C29 F38 107.8(3) . . ?
F37 C29 C30 110.4(4) . . ?
F37 C29 C28 110.2(3) . . ?
C30 C29 C28 113.3(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C22 H22 F32 1.00 2.92 3.595(4) 125.9 2_256 yes
C9 H9B F34 0.99 2.95 3.486(4) 115.4 2_347 yes
C8 H8A F38 0.99 2.50 3.479(5) 170.0 2_357 yes
C8 H8B F34 0.99 2.89 3.592(5) 129.0 2_347 yes
C12 H12B F36 0.99 2.69 3.594(4) 151.8 1_455 yes
C7 H7 O39 1.00 2.37 2.747(5) 101.3 . yes
C23 H23A F38 0.98 2.69 3.516(5) 142.2 2_256 yes
C23 H23B F32 0.98 2.97 3.303(5) 100.9 2_256 yes
C23 H23C F32 0.98 3.02 3.491(4) 110.7 1_354 yes
C23 H23C F33 0.98 2.68 3.533(5) 146.0 2_246 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F35 C30 C31 F32 -167.6(3) . . . . ?
F35 C30 C31 F34 70.5(4) . . . . ?
F35 C30 C31 F33 -48.1(4) . . . . ?
F35 C30 C29 F38 -164.7(3) . . . . ?
F35 C30 C29 F37 -47.7(3) . . . . ?
F35 C30 C29 C28 76.5(4) . . . . ?
F36 C30 C31 F32 -50.4(4) . . . . ?
F36 C30 C31 F34 -172.3(3) . . . . ?
F36 C30 C31 F33 69.1(4) . . . . ?
F36 C30 C29 F38 77.3(4) . . . . ?
F36 C30 C29 F37 -165.7(3) . . . . ?
F36 C30 C29 C28 -41.4(4) . . . . ?
O27 C28 C29 F38 174.2(3) . . . . ?
O27 C28 C29 F37 56.7(5) . . . . ?
O27 C28 C29 C30 -67.6(4) . . . . ?
C26 C13 C14 C18 -42.9(3) . . . . ?
C26 C13 C14 C15 80.7(3) . . . . ?
C26 C13 C12 C11 -64.6(3) . . . . ?
C3 C2 C1 C10 59.3(3) . . . . ?
C3 C2 C1 C11 -171.4(3) . . . . ?
C22 C21 C20 C19 -174.9(3) . . . . ?
C17 C2 C1 C10 -178.5(2) . . . . ?
C17 C2 C1 C11 -49.3(3) . . . . ?
C17 C16 C15 C14 12.9(3) . . . . ?
C17 C13 C14 C18 -161.0(3) . . . . ?
C17 C13 C14 C15 -37.4(3) . . . . ?
C17 C13 C12 C11 56.9(3) . . . . ?
C10 C5 C4 C3 1.6(5) . . . . ?
C10 C5 C6 C7 52.3(4) . . . . ?
C10 C9 C8 C7 -57.0(4) . . . . ?
C40 C10 C5 C4 -107.1(3) . . . . ?
C40 C10 C5 C6 72.3(3) . . . . ?
C40 C10 C9 C8 -69.3(3) . . . . ?
C40 C10 C1 C2 75.3(3) . . . . ?
C40 C10 C1 C11 -53.0(3) . . . . ?
C5 C10 C9 C8 49.1(3) . . . . ?
C5 C10 C1 C2 -44.9(3) . . . . ?
C5 C10 C1 C11 -173.2(3) . . . . ?
C5 C6 C7 O27 -175.6(2) . . . . ?
C5 C6 C7 C8 -57.8(3) . . . . ?
C2 C3 C4 C5 12.0(5) . . . . ?
C2 C17 C16 C15 -166.1(3) . . . . ?
C2 C17 C13 C26 60.2(3) . . . . ?
C2 C17 C13 C14 177.5(3) . . . . ?
C2 C17 C13 C12 -61.0(3) . . . . ?
C9 C10 C5 C4 133.3(3) . . . . ?
C9 C10 C5 C6 -47.2(4) . . . . ?
C9 C10 C1 C2 -163.4(2) . . . . ?
C9 C10 C1 C11 68.3(3) . . . . ?
C9 C8 C7 O27 177.9(3) . . . . ?
C9 C8 C7 C6 60.6(4) . . . . ?
C16 C17 C2 C3 -56.5(4) . . . . ?
C16 C17 C2 C1 -178.6(2) . . . . ?
C16 C17 C13 C26 -70.6(3) . . . . ?
C16 C17 C13 C14 46.7(3) . . . . ?
C16 C17 C13 C12 168.2(2) . . . . ?
C13 C17 C2 C3 179.9(3) . . . . ?
C13 C17 C2 C1 57.9(3) . . . . ?
C13 C17 C16 C15 -37.2(3) . . . . ?
C13 C14 C15 C16 15.7(3) . . . . ?
C4 C3 C2 C17 -162.8(3) . . . . ?
C4 C3 C2 C1 -41.2(4) . . . . ?
C4 C5 C6 C7 -128.2(3) . . . . ?
C18 C14 C15 C16 143.2(3) . . . . ?
C18 C19 C20 C21 172.7(3) . . . . ?
C14 C13 C12 C11 167.1(2) . . . . ?
C14 C18 C19 C20 -161.8(3) . . . . ?
O39 C28 C29 F38 0.8(7) . . . . ?
O39 C28 C29 F37 -116.7(6) . . . . ?
O39 C28 C29 C30 119.0(6) . . . . ?
C12 C13 C14 C18 85.6(3) . . . . ?
C12 C13 C14 C15 -150.7(3) . . . . ?
C12 C11 C1 C10 178.4(3) . . . . ?
C12 C11 C1 C2 49.9(4) . . . . ?
C1 C10 C5 C4 15.0(4) . . . . ?
C1 C10 C5 C6 -165.5(3) . . . . ?
C1 C10 C9 C8 168.5(2) . . . . ?
C1 C11 C12 C13 -55.1(4) . . . . ?
C19 C18 C14 C13 176.7(3) . . . . ?
C19 C18 C14 C15 57.1(4) . . . . ?
C6 C5 C4 C3 -177.8(3) . . . . ?
C7 O27 C28 O39 -5.0(8) . . . . ?
C7 O27 C28 C29 -177.7(3) . . . . ?
C25 C18 C14 C13 -58.8(4) . . . . ?
C25 C18 C14 C15 -178.4(3) . . . . ?
C25 C18 C19 C20 72.6(4) . . . . ?
C24 C22 C21 C20 -68.5(4) . . . . ?
C28 O27 C7 C8 109.9(4) . . . . ?
C28 O27 C7 C6 -130.0(4) . . . . ?
C31 C30 C29 F38 -43.3(4) . . . . ?
C31 C30 C29 F37 73.7(4) . . . . ?
C31 C30 C29 C28 -162.1(3) . . . . ?
C29 C30 C31 F32 70.7(4) . . . . ?
C29 C30 C31 F34 -51.2(5) . . . . ?
C29 C30 C31 F33 -169.8(4) . . . . ?
C23 C22 C21 C20 168.2(3) . . . . ?

_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 1.922
_oxdiff_exptl_absorpt_empirical_full_min 0.405
####################################################################### 
# 
# 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_jhh-230220-1_auto
_database_code_depnum_ccdc_archive 'CCDC 2322853'
loop_
_audit_author_name
_audit_author_address
'Huan-Huan Jiang'
;Southeast University
China
;
_audit_update_record             
;
2024-01-01 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_audit_creation_date             2023-05-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H45 F9 O2'
_chemical_formula_sum            'C32 H45 F9 O2'
_chemical_formula_weight         632.68
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N F'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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           4
_space_group_name_H-M_alt        P21
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.2990(6)
_cell_length_b                   9.2607(5)
_cell_length_c                   14.5611(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.027(5)
_cell_angle_gamma                90
_cell_volume                     1654.38(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4028
_cell_measurement_temperature    299.1(6)
_cell_measurement_theta_max      74.5790
_cell_measurement_theta_min      3.0270
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             668
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10586
_diffrn_reflns_point_group_measured_fraction_full 0.828
_diffrn_reflns_point_group_measured_fraction_max 0.768
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.774
_diffrn_reflns_theta_min         3.042
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.1(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  64.00   0.50    0.40    --  108.29 -61.00-150.00   56
  2  ω    -24.00  64.00   0.50    0.29    --   45.28 -72.00   3.00  176
  3  ω     45.00  89.00   0.50    0.40    --  108.29 -72.00   3.00   88
  4  ω     35.00  72.00   0.50    0.40    --  108.29 -61.00  30.00   74
  5  ω     37.00  63.00   0.50    0.40    --  108.29 -61.00 150.00   52
  6  ω    105.00 140.00   0.50    0.40    --  108.29  45.00  30.00   70
  7  ω    152.00 177.00   0.50    0.40    --  108.29  45.00  30.00   50
  8  ω    107.00 176.00   0.50    0.40    --  108.29  72.00 133.00  138
  9  ω     27.00 108.00   0.50    0.29    --   45.28  72.00 133.00  162
 10  ω    -12.00  33.00   0.50    0.29    --  -45.28  19.00 120.00   90
 11  ω    -11.00  14.00   0.50    0.29    --  -45.28  72.00 133.00   50
 12  ω    -67.00 -41.00   0.50    0.29    --  -45.28  72.00 133.00   52
 13  ω     35.00 104.00   0.50    0.40    --  108.29 -94.00-180.00  138
 14  ω     -6.00  31.00   0.50    0.29    --  -45.28  19.00 -90.00   74
 15  ω    -54.00 -29.00   0.50    0.40    -- -102.00  77.00 -30.00   50
 16  ω    -61.00 -36.00   0.50    0.40    -- -102.00  61.00 -60.00   50
 17  ω    -65.00 -32.00   0.50    0.40    -- -102.00  61.00 -30.00   66
 18  ω   -100.00 -57.00   0.50    0.40    -- -102.00  77.00 -30.00   86
 19  ω    -85.00 -45.00   0.50    0.40    -- -102.00  72.00 133.00   80
 20  ω    -55.00 -29.00   0.50    0.40    -- -102.00  61.00 120.00   52
 21  ω   -147.00 -97.00   0.50    0.40    -- -102.00 -30.00  60.00  100
 22  ω   -175.00-123.00   0.50    0.40    -- -102.00 -72.00   3.00  104
 23  ω   -147.00-121.00   0.50    0.40    -- -102.00 -45.00 -60.00   52
 24  ω   -109.00 -84.00   0.50    0.40    -- -102.00 -45.00 -60.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0188261000
_diffrn_orient_matrix_UB_12      0.0514160000
_diffrn_orient_matrix_UB_13      0.0982752000
_diffrn_orient_matrix_UB_21      -0.0719482000
_diffrn_orient_matrix_UB_22      0.1243222000
_diffrn_orient_matrix_UB_23      -0.0398875000
_diffrn_orient_matrix_UB_31      -0.1011387000
_diffrn_orient_matrix_UB_32      -0.0979100000
_diffrn_orient_matrix_UB_33      0.0008153000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.524
_reflns_Friedel_fraction_full    0.632
_reflns_Friedel_fraction_max     0.565
_reflns_number_gt                3692
_reflns_number_total             5354
_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 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 1080 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.14(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5354
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0811
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1796P)²+0.0318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.2564
_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. Restrained distances
 C1-C5
 1.5 with sigma of 0.02
 C00Z-C010
 1.5 with sigma of 0.02
 C00U-C1
 1.5 with sigma of 0.02
3. Rigid bond restraints
 F1, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C1, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: F001(0.5) HB(0.5) HC(0.5) H1(0.5) HD(0.5) C2(0.5) H2A(0.5) C3(0.5)
 H3A(0.5) H3B(0.5) H3C(0.5) C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5) C4(0.5) H4(0.5)
 C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) F6(0.5)
6.a Ternary CH refined with riding coordinates:
 C004(H004), C006(H006), C00A(H00G), C00B(H00H), C00G(H00M), C00H(H00N),
 C2(H2A), C4(H4)
6.b Secondary CH2 refined with riding coordinates:
 C003(H00A,H00B), C008(H00C,H00D), C009(H00E,H00F), C00E(H00I,H00J), C00F(H00K,
 H00L), C00I(H00O,H00P), C00O(H00X,H00Y), C00P(H00Z,H), C00Q(H00,HA), C00R(HB,
 HC), C00R(H1,HD), C00W(H3,HG)
6.c Me refined with riding coordinates:
 C8(H8A,H8B,H8C)
6.d Aromatic/amide H refined with riding coordinates:
 C00L(H00Q)
6.e Idealised Me refined as rotating group:
 C00M(H00R,H00S,H00T), C00N(H00U,H00V,H00W), C00V(H2,HE,HF), C3(H3A,H3B,H3C),
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 -0.0018(9) -0.561(2) 0.0114(8) 0.135(6) Uani 0.5 1 d . . P A -1
C002 C -0.7357(3) -0.4540(5) -0.4809(3) 0.0720(10) Uani 1 1 d . . . . .
C003 C -0.6424(4) -0.4060(7) -0.6177(4) 0.0854(13) Uani 1 1 d . . . . .
H00A H -0.590934 -0.445842 -0.658405 0.103 Uiso 1 1 calc R U . . .
H00B H -0.634574 -0.301745 -0.616145 0.103 Uiso 1 1 calc R U . . .
C004 C -0.5281(3) -0.4165(5) -0.4611(3) 0.0712(10) Uani 1 1 d . . . . .
H004 H -0.537414 -0.312907 -0.450312 0.085 Uiso 1 1 calc R U . . .
F005 F 0.0714(5) -0.3512(7) -0.0984(6) 0.181(3) Uani 1 1 d . . . . .
C006 C -0.6250(3) -0.4694(5) -0.5222(3) 0.0701(10) Uani 1 1 d . . . . .
H006 H -0.613685 -0.573156 -0.530659 0.084 Uiso 1 1 calc R U . . .
O007 O -0.1117(4) -0.4953(7) -0.1567(4) 0.1333(18) Uani 1 1 d . . . . .
C008 C -0.6359(4) -0.4956(7) -0.3258(3) 0.0894(14) Uani 1 1 d . . . . .
H00C H -0.632531 -0.560006 -0.273095 0.107 Uiso 1 1 calc R U . . .
H00D H -0.650870 -0.399275 -0.303733 0.107 Uiso 1 1 calc R U . . .
C009 C -0.7594(4) -0.4495(7) -0.6489(4) 0.0886(13) Uani 1 1 d . . . . .
H00E H -0.759239 -0.522133 -0.696888 0.106 Uiso 1 1 calc R U . . .
H00F H -0.799962 -0.366267 -0.672969 0.106 Uiso 1 1 calc R U . . .
C00A C -0.5240(3) -0.4949(5) -0.3669(3) 0.0729(10) Uani 1 1 d . . . . .
H00G H -0.507234 -0.596112 -0.379577 0.087 Uiso 1 1 calc R U . . .
C00B C -0.9355(3) -0.4774(6) -0.5662(3) 0.0822(12) Uani 1 1 d . . . . .
H00H H -0.943950 -0.372256 -0.569038 0.099 Uiso 1 1 calc R U . . .
C00C C -0.4290(4) -0.4394(5) -0.3000(3) 0.0810(12) Uani 1 1 d . . . . .
F00D F 0.1035(7) -0.7106(7) -0.0476(5) 0.202(3) Uani 1 1 d . . . . .
C00E C -0.4219(4) -0.4384(6) -0.5059(3) 0.0805(11) Uani 1 1 d . . . . .
H00I H -0.423032 -0.532692 -0.535041 0.097 Uiso 1 1 calc R U . . .
H00J H -0.416472 -0.366490 -0.553813 0.097 Uiso 1 1 calc R U . . .
C00F C -0.7297(4) -0.5423(6) -0.3928(3) 0.0840(12) Uani 1 1 d . . . . .
H00K H -0.720928 -0.643482 -0.407843 0.101 Uiso 1 1 calc R U . . .
H00L H -0.797707 -0.532162 -0.363382 0.101 Uiso 1 1 calc R U . . .
C00G C -0.8120(3) -0.5105(5) -0.5636(3) 0.0751(11) Uani 1 1 d . . . . .
H00M H -0.804074 -0.615780 -0.565269 0.090 Uiso 1 1 calc R U . . .
C00H C -0.2096(5) -0.5252(8) -0.2172(5) 0.1083(19) Uani 1 1 d . . . . .
H00N H -0.203170 -0.620584 -0.245482 0.130 Uiso 1 1 calc R U . . .
C00I C -1.1068(4) -0.4817(7) -0.6760(4) 0.0953(14) Uani 1 1 d . . . . .
H00O H -1.102819 -0.377177 -0.677789 0.114 Uiso 1 1 calc R U . . .
H00P H -1.152704 -0.507843 -0.627136 0.114 Uiso 1 1 calc R U . . .
F00J F 0.1762(4) -0.5201(12) -0.1572(4) 0.199(3) Uani 1 1 d . . . . .
C00K C -0.3254(4) -0.4281(6) -0.3503(4) 0.0863(13) Uani 1 1 d . . . . .
C00L C -0.3240(4) -0.4283(6) -0.4409(4) 0.0865(13) Uani 1 1 d . . . . .
H00Q H -0.256544 -0.421693 -0.465746 0.104 Uiso 1 1 calc R U . . .
C00M C -0.9867(4) -0.5286(10) -0.4811(4) 0.111(2) Uani 1 1 d . . . . .
H00R H -0.964277 -0.626131 -0.467633 0.166 Uiso 1 1 calc R U . . .
H00S H -1.064602 -0.525004 -0.491171 0.166 Uiso 1 1 calc R U . . .
H00T H -0.963780 -0.467454 -0.430098 0.166 Uiso 1 1 calc R U . . .
C00N C -0.7635(4) -0.2961(6) -0.4608(4) 0.0897(14) Uani 1 1 d . . . . .
H00U H -0.713547 -0.259780 -0.412661 0.135 Uiso 1 1 calc R U . . .
H00V H -0.836531 -0.290337 -0.441774 0.135 Uiso 1 1 calc R U . . .
H00W H -0.757792 -0.239334 -0.515446 0.135 Uiso 1 1 calc R U . . .
C00O C -0.4103(5) -0.5490(8) -0.2210(4) 0.0974(15) Uani 1 1 d . . . . .
H00X H -0.407907 -0.645224 -0.247040 0.117 Uiso 1 1 calc R U . . .
H00Y H -0.471944 -0.545219 -0.182983 0.117 Uiso 1 1 calc R U . . .
C00P C -0.3049(6) -0.5237(9) -0.1591(5) 0.116(2) Uani 1 1 d . . . . .
H00Z H -0.308731 -0.431423 -0.128017 0.139 Uiso 1 1 calc R U . . .
H H -0.296602 -0.598884 -0.112803 0.139 Uiso 1 1 calc R U . . .
C00Q C -0.9946(4) -0.5399(7) -0.6526(4) 0.0937(14) Uani 1 1 d . . . . .
H00 H -0.950665 -0.521894 -0.704156 0.112 Uiso 1 1 calc R U . . .
HA H -0.999682 -0.643680 -0.645154 0.112 Uiso 1 1 calc R U . . .
C00R C -1.1602(5) -0.5338(10) -0.7658(4) 0.111(2) Uani 1 1 d . . . . .
HB H -1.186203 -0.631320 -0.756845 0.133 Uiso 0.5 1 calc R U P B 1
HC H -1.104950 -0.538879 -0.810076 0.133 Uiso 0.5 1 calc R U P B 1
H1 H -1.142852 -0.635367 -0.771959 0.133 Uiso 0.5 1 calc R U P C -1
HD H -1.127049 -0.483038 -0.814979 0.133 Uiso 0.5 1 calc R U P C -1
O00S O -0.0086(5) -0.6367(13) -0.2345(7) 0.214(5) Uani 1 1 d . . . . .
C00U C 0.0942(11) -0.5709(15) -0.0279(7) 0.174(5) Uani 1 1 d D . . . .
C00V C -0.4537(5) -0.2888(7) -0.2617(5) 0.1079(19) Uani 1 1 d . . . . .
H2 H -0.482015 -0.227714 -0.311001 0.162 Uiso 1 1 calc R U . . .
HE H -0.387931 -0.247469 -0.233663 0.162 Uiso 1 1 calc R U . . .
HF H -0.506615 -0.297397 -0.216557 0.162 Uiso 1 1 calc R U . . .
C00W C -0.2186(4) -0.4103(7) -0.2916(5) 0.1052(18) Uani 1 1 d . . . . .
H3 H -0.157711 -0.418716 -0.330174 0.126 Uiso 1 1 calc R U . . .
HG H -0.215915 -0.315304 -0.263540 0.126 Uiso 1 1 calc R U . . .
C00Z C -0.0198(6) -0.5540(13) -0.1780(7) 0.146(3) Uani 1 1 d D . . . .
C010 C 0.0809(7) -0.4945(13) -0.1178(7) 0.147(3) Uani 1 1 d D . . . .
C1 C 0.1897(12) -0.523(2) 0.0442(11) 0.206(5) Uani 1 1 d D U . . .
F2 F 0.1807(7) -0.6129(14) 0.1162(5) 0.235(4) Uani 1 1 d . . . . .
F5 F 0.1663(9) -0.3725(14) 0.0787(8) 0.269(6) Uani 1 1 d . . . . .
F3 F 0.3059(12) -0.3918(19) -0.0277(10) 0.324(9) Uani 1 1 d . . . . .
F1 F 0.3491(7) -0.4721(15) 0.1145(6) 0.267(5) Uani 1 1 d . U . . .
F4 F 0.3167(14) -0.6373(19) -0.0067(12) 0.328(8) Uani 1 1 d . . . . .
C5 C 0.3049(16) -0.515(3) 0.0360(14) 0.231(6) Uani 1 1 d D U . . .
C2 C -1.2552(11) -0.444(2) -0.8080(8) 0.097(4) Uani 0.5 1 d . . P D 1
H2A H -1.239594 -0.352419 -0.838073 0.116 Uiso 0.5 1 calc R U P D 1
C3 C -1.3237(15) -0.583(3) -0.8741(15) 0.136(6) Uani 0.5 1 d . . P D 1
H3A H -1.273971 -0.626602 -0.913780 0.204 Uiso 0.5 1 calc R U P D 1
H3B H -1.384007 -0.541897 -0.910648 0.204 Uiso 0.5 1 calc R U P D 1
H3C H -1.349915 -0.654492 -0.833538 0.204 Uiso 0.5 1 calc R U P D 1
C6 C -1.3466(12) -0.450(3) -0.7441(12) 0.123(6) Uani 0.5 1 d . . P D 1
H6A H -1.355502 -0.547211 -0.723283 0.184 Uiso 0.5 1 calc R U P D 1
H6B H -1.413049 -0.417659 -0.776208 0.184 Uiso 0.5 1 calc R U P D 1
H6C H -1.329432 -0.388211 -0.692023 0.184 Uiso 0.5 1 calc R U P D 1
C4 C -1.2856(14) -0.517(2) -0.7816(13) 0.107(4) Uani 0.5 1 d . . P D -1
H4 H -1.330621 -0.591296 -0.755058 0.128 Uiso 0.5 1 calc R U P D -1
C7 C -1.3203(18) -0.367(2) -0.7725(13) 0.123(5) Uani 0.5 1 d . . P D -1
H7A H -1.311012 -0.338876 -0.709110 0.184 Uiso 0.5 1 calc R U P D -1
H7B H -1.395752 -0.358799 -0.793715 0.184 Uiso 0.5 1 calc R U P D -1
H7C H -1.277144 -0.306327 -0.808827 0.184 Uiso 0.5 1 calc R U P D -1
C8 C -1.2923(16) -0.504(4) -0.9067(11) 0.154(9) Uani 0.5 1 d . . P D -1
H8A H -1.271736 -0.594672 -0.932178 0.231 Uiso 0.5 1 calc R U P D -1
H8B H -1.365290 -0.480130 -0.929315 0.231 Uiso 0.5 1 calc R U P D -1
H8C H -1.243303 -0.429895 -0.924583 0.231 Uiso 0.5 1 calc R U P D -1
F6 F 0.004(2) -0.512(4) 0.0103(18) 0.212(11) Uani 0.5 1 d . U P A 1


_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 C00U 1.351(19) . ?
C002 C006 1.534(6) . ?
C002 C00F 1.520(7) . ?
C002 C00G 1.564(6) . ?
C002 C00N 1.534(7) . ?
C003 H00A 0.9700 . ?
C003 H00B 0.9700 . ?
C003 C006 1.511(7) . ?
C003 C009 1.532(7) . ?
C004 H004 0.9800 . ?
C004 C006 1.517(6) . ?
C004 C00A 1.550(6) . ?
C004 C00E 1.515(6) . ?
F005 C010 1.364(13) . ?
C006 H006 0.9800 . ?
O007 C00H 1.468(7) . ?
O007 C00Z 1.311(10) . ?
C008 H00C 0.9700 . ?
C008 H00D 0.9700 . ?
C008 C00A 1.539(6) . ?
C008 C00F 1.521(7) . ?
C009 H00E 0.9700 . ?
C009 H00F 0.9700 . ?
C009 C00G 1.547(7) . ?
C00A H00G 0.9800 . ?
C00A C00C 1.555(6) . ?
C00B H00H 0.9800 . ?
C00B C00G 1.547(6) . ?
C00B C00M 1.505(8) . ?
C00B C00Q 1.522(7) . ?
C00C C00K 1.518(7) . ?
C00C C00O 1.540(8) . ?
C00C C00V 1.540(7) . ?
F00D C00U 1.331(14) . ?
C00E H00I 0.9700 . ?
C00E H00J 0.9700 . ?
C00E C00L 1.481(7) . ?
C00F H00K 0.9700 . ?
C00F H00L 0.9700 . ?
C00G H00M 0.9800 . ?
C00H H00N 0.9800 . ?
C00H C00P 1.493(10) . ?
C00H C00W 1.517(11) . ?
C00I H00O 0.9700 . ?
C00I H00P 0.9700 . ?
C00I C00Q 1.498(8) . ?
C00I C00R 1.501(8) . ?
F00J C010 1.362(11) . ?
C00K C00L 1.320(8) . ?
C00K C00W 1.525(7) . ?
C00L H00Q 0.9300 . ?
C00M H00R 0.9600 . ?
C00M H00S 0.9600 . ?
C00M H00T 0.9600 . ?
C00N H00U 0.9600 . ?
C00N H00V 0.9600 . ?
C00N H00W 0.9600 . ?
C00O H00X 0.9700 . ?
C00O H00Y 0.9700 . ?
C00O C00P 1.544(8) . ?
C00P H00Z 0.9700 . ?
C00P H 0.9700 . ?
C00Q H00 0.9700 . ?
C00Q HA 0.9700 . ?
C00R HB 0.9700 . ?
C00R HC 0.9700 . ?
C00R H1 0.9700 . ?
C00R HD 0.9700 . ?
C00R C2 1.527(18) . ?
C00R C4 1.551(17) . ?
O00S C00Z 1.140(11) . ?
C00U C010 1.486(16) . ?
C00U C1 1.584(15) . ?
C00U F6 1.39(3) . ?
C00V H2 0.9600 . ?
C00V HE 0.9600 . ?
C00V HF 0.9600 . ?
C00W H3 0.9700 . ?
C00W HG 0.9700 . ?
C00Z C010 1.567(12) . ?
C1 F2 1.349(19) . ?
C1 F5 1.52(2) . ?
C1 C5 1.432(18) . ?
F3 C5 1.47(2) . ?
F1 C5 1.29(2) . ?
F4 C5 1.31(3) . ?
C2 H2A 0.9800 . ?
C2 C3 1.78(3) . ?
C2 C6 1.511(19) . ?
C2 C4 0.874(18) . ?
C2 C7 1.21(2) . ?
C2 C8 1.58(2) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C4 1.52(2) . ?
C3 C8 0.97(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C4 1.14(2) . ?
C6 C7 0.94(2) . ?
C4 H4 0.9800 . ?
C4 C7 1.46(3) . ?
C4 C8 1.82(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 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
C006 C002 C00G 99.7(3) . . ?
C006 C002 C00N 112.3(4) . . ?
C00F C002 C006 106.8(3) . . ?
C00F C002 C00G 117.4(4) . . ?
C00F C002 C00N 110.5(4) . . ?
C00N C002 C00G 109.7(4) . . ?
H00A C003 H00B 109.0 . . ?
C006 C003 H00A 111.0 . . ?
C006 C003 H00B 111.0 . . ?
C006 C003 C009 103.9(4) . . ?
C009 C003 H00A 111.0 . . ?
C009 C003 H00B 111.0 . . ?
C006 C004 H004 108.3 . . ?
C006 C004 C00A 110.1(3) . . ?
C00A C004 H004 108.3 . . ?
C00E C004 H004 108.3 . . ?
C00E C004 C006 111.7(4) . . ?
C00E C004 C00A 110.1(4) . . ?
C002 C006 H006 106.1 . . ?
C003 C006 C002 104.6(4) . . ?
C003 C006 C004 118.0(4) . . ?
C003 C006 H006 106.1 . . ?
C004 C006 C002 115.0(4) . . ?
C004 C006 H006 106.1 . . ?
C00Z O007 C00H 117.7(6) . . ?
H00C C008 H00D 107.6 . . ?
C00A C008 H00C 108.7 . . ?
C00A C008 H00D 108.7 . . ?
C00F C008 H00C 108.7 . . ?
C00F C008 H00D 108.7 . . ?
C00F C008 C00A 114.2(4) . . ?
C003 C009 H00E 110.3 . . ?
C003 C009 H00F 110.3 . . ?
C003 C009 C00G 107.2(4) . . ?
H00E C009 H00F 108.5 . . ?
C00G C009 H00E 110.3 . . ?
C00G C009 H00F 110.3 . . ?
C004 C00A H00G 106.0 . . ?
C004 C00A C00C 112.1(4) . . ?
C008 C00A C004 111.8(4) . . ?
C008 C00A H00G 106.0 . . ?
C008 C00A C00C 114.2(4) . . ?
C00C C00A H00G 106.0 . . ?
C00G C00B H00H 107.4 . . ?
C00M C00B H00H 107.4 . . ?
C00M C00B C00G 112.6(5) . . ?
C00M C00B C00Q 111.0(4) . . ?
C00Q C00B H00H 107.4 . . ?
C00Q C00B C00G 110.8(4) . . ?
C00K C00C C00A 109.8(4) . . ?
C00K C00C C00O 108.6(4) . . ?
C00K C00C C00V 107.8(5) . . ?
C00O C00C C00A 108.4(4) . . ?
C00V C00C C00A 111.6(4) . . ?
C00V C00C C00O 110.5(5) . . ?
C004 C00E H00I 108.8 . . ?
C004 C00E H00J 108.8 . . ?
H00I C00E H00J 107.7 . . ?
C00L C00E C004 113.8(4) . . ?
C00L C00E H00I 108.8 . . ?
C00L C00E H00J 108.8 . . ?
C002 C00F C008 112.2(4) . . ?
C002 C00F H00K 109.2 . . ?
C002 C00F H00L 109.2 . . ?
C008 C00F H00K 109.2 . . ?
C008 C00F H00L 109.2 . . ?
H00K C00F H00L 107.9 . . ?
C002 C00G H00M 107.2 . . ?
C009 C00G C002 103.5(3) . . ?
C009 C00G C00B 112.0(4) . . ?
C009 C00G H00M 107.2 . . ?
C00B C00G C002 119.1(4) . . ?
C00B C00G H00M 107.2 . . ?
O007 C00H H00N 109.6 . . ?
O007 C00H C00P 107.6(5) . . ?
O007 C00H C00W 108.2(6) . . ?
C00P C00H H00N 109.6 . . ?
C00P C00H C00W 112.1(5) . . ?
C00W C00H H00N 109.6 . . ?
H00O C00I H00P 107.5 . . ?
C00Q C00I H00O 108.5 . . ?
C00Q C00I H00P 108.5 . . ?
C00Q C00I C00R 115.0(5) . . ?
C00R C00I H00O 108.5 . . ?
C00R C00I H00P 108.5 . . ?
C00C C00K C00W 117.1(5) . . ?
C00L C00K C00C 123.6(4) . . ?
C00L C00K C00W 119.3(5) . . ?
C00E C00L H00Q 117.6 . . ?
C00K C00L C00E 124.9(4) . . ?
C00K C00L H00Q 117.6 . . ?
C00B C00M H00R 109.5 . . ?
C00B C00M H00S 109.5 . . ?
C00B C00M H00T 109.5 . . ?
H00R C00M H00S 109.5 . . ?
H00R C00M H00T 109.5 . . ?
H00S C00M H00T 109.5 . . ?
C002 C00N H00U 109.5 . . ?
C002 C00N H00V 109.5 . . ?
C002 C00N H00W 109.5 . . ?
H00U C00N H00V 109.5 . . ?
H00U C00N H00W 109.5 . . ?
H00V C00N H00W 109.5 . . ?
C00C C00O H00X 108.7 . . ?
C00C C00O H00Y 108.7 . . ?
C00C C00O C00P 114.3(6) . . ?
H00X C00O H00Y 107.6 . . ?
C00P C00O H00X 108.7 . . ?
C00P C00O H00Y 108.7 . . ?
C00H C00P C00O 109.2(5) . . ?
C00H C00P H00Z 109.8 . . ?
C00H C00P H 109.8 . . ?
C00O C00P H00Z 109.8 . . ?
C00O C00P H 109.8 . . ?
H00Z C00P H 108.3 . . ?
C00B C00Q H00 108.4 . . ?
C00B C00Q HA 108.4 . . ?
C00I C00Q C00B 115.5(5) . . ?
C00I C00Q H00 108.4 . . ?
C00I C00Q HA 108.4 . . ?
H00 C00Q HA 107.5 . . ?
C00I C00R HB 108.1 . . ?
C00I C00R HC 108.1 . . ?
C00I C00R H1 107.8 . . ?
C00I C00R HD 107.8 . . ?
C00I C00R C2 116.8(8) . . ?
C00I C00R C4 117.8(8) . . ?
HB C00R HC 107.3 . . ?
HB C00R H1 35.5 . . ?
HB C00R HD 135.2 . . ?
HC C00R H1 73.9 . . ?
HC C00R HD 35.2 . . ?
H1 C00R HD 107.2 . . ?
C2 C00R HB 108.1 . . ?
C2 C00R HC 108.1 . . ?
C2 C00R H1 131.1 . . ?
C2 C00R HD 77.8 . . ?
C2 C00R C4 33.0(7) . . ?
C4 C00R HB 77.3 . . ?
C4 C00R HC 129.9 . . ?
C4 C00R H1 107.8 . . ?
C4 C00R HD 107.8 . . ?
F001 C00U C010 107.2(9) . . ?
F001 C00U C1 109.3(11) . . ?
F001 C00U F6 19(2) . . ?
F00D C00U F001 104.2(16) . . ?
F00D C00U C010 106.2(9) . . ?
F00D C00U C1 110.2(10) . . ?
F00D C00U F6 123(2) . . ?
C010 C00U C1 118.8(13) . . ?
F6 C00U C010 97.1(15) . . ?
F6 C00U C1 101.6(15) . . ?
C00C C00V H2 109.5 . . ?
C00C C00V HE 109.5 . . ?
C00C C00V HF 109.5 . . ?
H2 C00V HE 109.5 . . ?
H2 C00V HF 109.5 . . ?
HE C00V HF 109.5 . . ?
C00H C00W C00K 110.0(5) . . ?
C00H C00W H3 109.7 . . ?
C00H C00W HG 109.7 . . ?
C00K C00W H3 109.7 . . ?
C00K C00W HG 109.7 . . ?
H3 C00W HG 108.2 . . ?
O007 C00Z C010 112.5(9) . . ?
O00S C00Z O007 126.9(8) . . ?
O00S C00Z C010 120.6(8) . . ?
F005 C010 C00U 106.7(9) . . ?
F005 C010 C00Z 112.5(8) . . ?
F00J C010 F005 110.2(9) . . ?
F00J C010 C00U 104.1(9) . . ?
F00J C010 C00Z 111.9(9) . . ?
C00U C010 C00Z 111.0(10) . . ?
F2 C1 C00U 104.2(13) . . ?
F2 C1 F5 106.4(14) . . ?
F2 C1 C5 103.5(14) . . ?
F5 C1 C00U 109.2(11) . . ?
C5 C1 C00U 130.7(16) . . ?
C5 C1 F5 100.9(16) . . ?
C1 C5 F3 98.5(17) . . ?
F1 C5 C1 107.5(17) . . ?
F1 C5 F3 107.6(18) . . ?
F1 C5 F4 129(2) . . ?
F4 C5 C1 97.8(17) . . ?
F4 C5 F3 111.5(18) . . ?
C00R C2 H2A 118.9 . . ?
C00R C2 C3 98.3(14) . . ?
C00R C2 C8 109.9(16) . . ?
C3 C2 H2A 118.9 . . ?
C6 C2 C00R 108.3(14) . . ?
C6 C2 H2A 118.9 . . ?
C6 C2 C3 87.9(14) . . ?
C6 C2 C8 111.7(14) . . ?
C4 C2 C00R 75.0(17) . . ?
C4 C2 H2A 165.6 . . ?
C4 C2 C3 58.7(17) . . ?
C4 C2 C6 48.8(15) . . ?
C4 C2 C7 87.0(18) . . ?
C4 C2 C8 91(2) . . ?
C7 C2 C00R 131.0(12) . . ?
C7 C2 H2A 80.8 . . ?
C7 C2 C3 110.5(15) . . ?
C7 C2 C6 38.3(12) . . ?
C7 C2 C8 115.8(15) . . ?
C8 C2 H2A 87.1 . . ?
C8 C2 C3 32.7(11) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 C2 29.4(9) . . ?
C4 C3 H3A 122.2 . . ?
C4 C3 H3B 120.7 . . ?
C4 C3 H3C 80.1 . . ?
C8 C3 C2 62.0(18) . . ?
C8 C3 H3A 74.4 . . ?
C8 C3 H3B 75.5 . . ?
C8 C3 H3C 171.4 . . ?
C8 C3 C4 91(2) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C6 C2 35.1(11) . . ?
C4 C6 H6A 74.5 . . ?
C4 C6 H6B 120.0 . . ?
C4 C6 H6C 125.8 . . ?
C7 C6 C2 53.3(16) . . ?
C7 C6 H6A 162.8 . . ?
C7 C6 H6B 80.8 . . ?
C7 C6 H6C 78.6 . . ?
C7 C6 C4 88(2) . . ?
C00R C4 H4 117.0 . . ?
C00R C4 C8 97.4(13) . . ?
C2 C4 C00R 72.0(17) . . ?
C2 C4 C3 92(2) . . ?
C2 C4 C6 96(2) . . ?
C2 C4 H4 171.0 . . ?
C2 C4 C7 56.2(16) . . ?
C2 C4 C8 60.0(19) . . ?
C3 C4 C00R 109.4(14) . . ?
C3 C4 H4 85.4 . . ?
C3 C4 C8 32.0(12) . . ?
C6 C4 C00R 131.5(14) . . ?
C6 C4 C3 118.0(16) . . ?
C6 C4 H4 77.6 . . ?
C6 C4 C7 40.0(12) . . ?
C6 C4 C8 117.2(18) . . ?
C7 C4 C00R 112.1(16) . . ?
C7 C4 C3 112.7(16) . . ?
C7 C4 H4 117.0 . . ?
C7 C4 C8 92.0(19) . . ?
C8 C4 H4 117.0 . . ?
C2 C7 C4 36.8(9) . . ?
C2 C7 H7A 122.2 . . ?
C2 C7 H7B 124.4 . . ?
C2 C7 H7C 72.7 . . ?
C6 C7 C2 88(2) . . ?
C6 C7 C4 51.6(17) . . ?
C6 C7 H7A 79.6 . . ?
C6 C7 H7B 81.6 . . ?
C6 C7 H7C 161.1 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 C4 28.7(6) . . ?
C2 C8 H8A 126.3 . . ?
C2 C8 H8B 115.8 . . ?
C2 C8 H8C 81.3 . . ?
C3 C8 C2 85.3(19) . . ?
C3 C8 C4 56.6(17) . . ?
C3 C8 H8A 69.7 . . ?
C3 C8 H8B 86.9 . . ?
C3 C8 H8C 162.2 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F001 C00U C010 F005 69.1(14) . . . . ?
F001 C00U C010 F00J -174.4(13) . . . . ?
F001 C00U C010 C00Z -53.8(15) . . . . ?
F001 C00U C1 F2 57.6(17) . . . . ?
F001 C00U C1 F5 -55.8(18) . . . . ?
F001 C00U C1 C5 180(2) . . . . ?
C003 C009 C00G C002 17.6(5) . . . . ?
C003 C009 C00G C00B 147.1(5) . . . . ?
C004 C00A C00C C00K -45.5(5) . . . . ?
C004 C00A C00C C00O -164.1(4) . . . . ?
C004 C00A C00C C00V 74.0(5) . . . . ?
C004 C00E C00L C00K 12.5(8) . . . . ?
C006 C002 C00F C008 56.7(5) . . . . ?
C006 C002 C00G C009 -38.2(4) . . . . ?
C006 C002 C00G C00B -163.2(4) . . . . ?
C006 C003 C009 C00G 10.7(6) . . . . ?
C006 C004 C00A C008 -47.6(5) . . . . ?
C006 C004 C00A C00C -177.4(4) . . . . ?
C006 C004 C00E C00L -163.6(4) . . . . ?
O007 C00H C00P C00O 177.8(6) . . . . ?
O007 C00H C00W C00K -174.2(5) . . . . ?
O007 C00Z C010 F005 -36.5(13) . . . . ?
O007 C00Z C010 F00J -161.1(9) . . . . ?
O007 C00Z C010 C00U 83.1(12) . . . . ?
C008 C00A C00C C00K -174.0(4) . . . . ?
C008 C00A C00C C00O 67.4(5) . . . . ?
C008 C00A C00C C00V -54.5(6) . . . . ?
C009 C003 C006 C002 -35.9(5) . . . . ?
C009 C003 C006 C004 -165.1(4) . . . . ?
C00A C004 C006 C002 56.2(5) . . . . ?
C00A C004 C006 C003 -179.6(4) . . . . ?
C00A C004 C00E C00L -41.0(6) . . . . ?
C00A C008 C00F C002 -54.1(6) . . . . ?
C00A C00C C00K C00L 16.4(7) . . . . ?
C00A C00C C00K C00W -165.8(5) . . . . ?
C00A C00C C00O C00P 169.0(5) . . . . ?
C00C C00K C00L C00E 0.5(9) . . . . ?
C00C C00K C00W C00H 50.9(6) . . . . ?
C00C C00O C00P C00H -56.9(7) . . . . ?
F00D C00U C010 F005 -179.9(10) . . . . ?
F00D C00U C010 F00J -63.4(12) . . . . ?
F00D C00U C010 C00Z 57.1(13) . . . . ?
F00D C00U C1 F2 -56.4(17) . . . . ?
F00D C00U C1 F5 -169.7(13) . . . . ?
F00D C00U C1 C5 66(3) . . . . ?
C00E C004 C006 C002 178.8(4) . . . . ?
C00E C004 C006 C003 -57.0(5) . . . . ?
C00E C004 C00A C008 -171.2(4) . . . . ?
C00E C004 C00A C00C 59.1(5) . . . . ?
C00F C002 C006 C003 168.9(4) . . . . ?
C00F C002 C006 C004 -60.0(5) . . . . ?
C00F C002 C00G C009 -153.0(4) . . . . ?
C00F C002 C00G C00B 82.0(5) . . . . ?
C00F C008 C00A C004 48.3(6) . . . . ?
C00F C008 C00A C00C 176.9(5) . . . . ?
C00G C002 C006 C003 46.3(4) . . . . ?
C00G C002 C006 C004 177.3(4) . . . . ?
C00G C002 C00F C008 167.5(4) . . . . ?
C00G C00B C00Q C00I -163.9(5) . . . . ?
C00H O007 C00Z O00S -7.3(18) . . . . ?
C00H O007 C00Z C010 170.9(8) . . . . ?
C00I C00R C2 C3 -154.8(10) . . . . ?
C00I C00R C2 C6 -64.2(18) . . . . ?
C00I C00R C2 C4 -100.4(18) . . . . ?
C00I C00R C2 C7 -28(3) . . . . ?
C00I C00R C2 C8 173.6(13) . . . . ?
C00I C00R C4 C2 97.1(19) . . . . ?
C00I C00R C4 C3 -177.2(15) . . . . ?
C00I C00R C4 C6 15(4) . . . . ?
C00I C00R C4 C7 57(2) . . . . ?
C00I C00R C4 C8 152.2(13) . . . . ?
C00K C00C C00O C00P 49.6(6) . . . . ?
C00L C00K C00W C00H -131.2(6) . . . . ?
C00M C00B C00G C002 -55.9(6) . . . . ?
C00M C00B C00G C009 -176.7(5) . . . . ?
C00M C00B C00Q C00I 70.3(7) . . . . ?
C00N C002 C006 C003 -69.8(5) . . . . ?
C00N C002 C006 C004 61.3(5) . . . . ?
C00N C002 C00F C008 -65.7(5) . . . . ?
C00N C002 C00G C009 79.8(5) . . . . ?
C00N C002 C00G C00B -45.2(6) . . . . ?
C00O C00C C00K C00L 134.8(6) . . . . ?
C00O C00C C00K C00W -47.3(6) . . . . ?
C00P C00H C00W C00K -55.7(6) . . . . ?
C00Q C00B C00G C002 179.2(4) . . . . ?
C00Q C00B C00G C009 58.4(6) . . . . ?
C00Q C00I C00R C2 -160.6(9) . . . . ?
C00Q C00I C00R C4 162.2(11) . . . . ?
C00R C00I C00Q C00B 174.6(6) . . . . ?
C00R C2 C3 C4 66.8(19) . . . . ?
C00R C2 C3 C8 -114(2) . . . . ?
C00R C2 C6 C4 -49.3(17) . . . . ?
C00R C2 C6 C7 134(2) . . . . ?
C00R C2 C4 C3 -109.8(12) . . . . ?
C00R C2 C4 C6 131.8(13) . . . . ?
C00R C2 C4 C7 134.0(11) . . . . ?
C00R C2 C4 C8 -110.2(13) . . . . ?
C00R C2 C7 C6 -64(3) . . . . ?
C00R C2 C7 C4 -67(2) . . . . ?
C00R C2 C8 C3 74(2) . . . . ?
C00R C2 C8 C4 75(2) . . . . ?
C00R C4 C7 C2 47.6(15) . . . . ?
C00R C4 C7 C6 -129(2) . . . . ?
C00R C4 C8 C2 -64.2(19) . . . . ?
C00R C4 C8 C3 115(2) . . . . ?
O00S C00Z C010 F005 141.8(12) . . . . ?
O00S C00Z C010 F00J 17.1(17) . . . . ?
O00S C00Z C010 C00U -98.7(15) . . . . ?
C00U C1 C5 F3 70(3) . . . . ?
C00U C1 C5 F1 -178.7(18) . . . . ?
C00U C1 C5 F4 -43(3) . . . . ?
C00V C00C C00K C00L -105.4(6) . . . . ?
C00V C00C C00K C00W 72.4(6) . . . . ?
C00V C00C C00O C00P -68.5(6) . . . . ?
C00W C00H C00P C00O 59.0(7) . . . . ?
C00W C00K C00L C00E -177.3(5) . . . . ?
C00Z O007 C00H C00P 148.8(8) . . . . ?
C00Z O007 C00H C00W -89.9(9) . . . . ?
C010 C00U C1 F2 -179.1(12) . . . . ?
C010 C00U C1 F5 67.5(17) . . . . ?
C010 C00U C1 C5 -57(3) . . . . ?
C1 C00U C010 F005 -55.2(13) . . . . ?
C1 C00U C010 F00J 61.3(14) . . . . ?
C1 C00U C010 C00Z -178.2(11) . . . . ?
F2 C1 C5 F3 -167.6(15) . . . . ?
F2 C1 C5 F1 -56(2) . . . . ?
F2 C1 C5 F4 79.1(19) . . . . ?
F5 C1 C5 F3 -57.6(17) . . . . ?
F5 C1 C5 F1 54(2) . . . . ?
F5 C1 C5 F4 -170.8(15) . . . . ?
C2 C00R C4 C3 86(3) . . . . ?
C2 C00R C4 C6 -82(3) . . . . ?
C2 C00R C4 C7 -40.2(14) . . . . ?
C2 C00R C4 C8 55(2) . . . . ?
C2 C3 C4 C00R -72(2) . . . . ?
C2 C3 C4 C6 98(3) . . . . ?
C2 C3 C4 C7 53.9(19) . . . . ?
C2 C3 C4 C8 1(3) . . . . ?
C2 C3 C8 C4 -0.4(16) . . . . ?
C2 C6 C4 C00R 71(3) . . . . ?
C2 C6 C4 C3 -96(3) . . . . ?
C2 C6 C4 C7 -3(2) . . . . ?
C2 C6 C4 C8 -59(2) . . . . ?
C2 C6 C7 C4 2.0(16) . . . . ?
C2 C4 C7 C6 -177(3) . . . . ?
C2 C4 C8 C3 179(3) . . . . ?
C3 C2 C6 C4 48.7(17) . . . . ?
C3 C2 C6 C7 -128(2) . . . . ?
C3 C2 C4 C00R 109.8(12) . . . . ?
C3 C2 C4 C6 -118.5(16) . . . . ?
C3 C2 C4 C7 -116.3(14) . . . . ?
C3 C2 C4 C8 -0.5(18) . . . . ?
C3 C2 C7 C6 58(2) . . . . ?
C3 C2 C7 C4 54.9(17) . . . . ?
C3 C2 C8 C4 1(3) . . . . ?
C3 C4 C7 C2 -76(2) . . . . ?
C3 C4 C7 C6 107(2) . . . . ?
C3 C4 C8 C2 -179(3) . . . . ?
C6 C2 C3 C4 -41.4(16) . . . . ?
C6 C2 C3 C8 138(3) . . . . ?
C6 C2 C4 C00R -131.8(13) . . . . ?
C6 C2 C4 C3 118.5(17) . . . . ?
C6 C2 C4 C7 2.2(17) . . . . ?
C6 C2 C4 C8 118.0(16) . . . . ?
C6 C2 C7 C4 -3(2) . . . . ?
C6 C2 C8 C3 -46(3) . . . . ?
C6 C2 C8 C4 -45.6(16) . . . . ?
C6 C4 C7 C2 177(3) . . . . ?
C6 C4 C8 C2 81(2) . . . . ?
C6 C4 C8 C3 -100(3) . . . . ?
C4 C00R C2 C3 -54.3(18) . . . . ?
C4 C00R C2 C6 36.2(14) . . . . ?
C4 C00R C2 C7 72(2) . . . . ?
C4 C00R C2 C8 -86(2) . . . . ?
C4 C2 C3 C8 179(3) . . . . ?
C4 C2 C6 C7 -176(3) . . . . ?
C4 C2 C7 C6 3(2) . . . . ?
C4 C2 C8 C3 -1(3) . . . . ?
C4 C3 C8 C2 0.4(16) . . . . ?
C4 C6 C7 C2 -2.0(16) . . . . ?
C7 C2 C3 C4 -73.0(19) . . . . ?
C7 C2 C3 C8 106(3) . . . . ?
C7 C2 C6 C4 176(3) . . . . ?
C7 C2 C4 C00R -134.0(11) . . . . ?
C7 C2 C4 C3 116.3(14) . . . . ?
C7 C2 C4 C6 -2.2(17) . . . . ?
C7 C2 C4 C8 115.8(15) . . . . ?
C7 C2 C8 C3 -88(3) . . . . ?
C7 C2 C8 C4 -87(2) . . . . ?
C7 C6 C4 C00R 74(3) . . . . ?
C7 C6 C4 C2 3(2) . . . . ?
C7 C6 C4 C3 -93(3) . . . . ?
C7 C6 C4 C8 -56(3) . . . . ?
C7 C4 C8 C2 48.5(17) . . . . ?
C7 C4 C8 C3 -132(3) . . . . ?
C8 C2 C3 C4 -179(3) . . . . ?
C8 C2 C6 C4 72(2) . . . . ?
C8 C2 C6 C7 -105(3) . . . . ?
C8 C2 C4 C00R 110.2(13) . . . . ?
C8 C2 C4 C3 0.5(18) . . . . ?
C8 C2 C4 C6 -118.0(16) . . . . ?
C8 C2 C4 C7 -115.8(15) . . . . ?
C8 C2 C7 C6 93(2) . . . . ?
C8 C2 C7 C4 90(2) . . . . ?
C8 C3 C4 C00R -72(3) . . . . ?
C8 C3 C4 C2 -1(3) . . . . ?
C8 C3 C4 C6 97(3) . . . . ?
C8 C3 C4 C7 53(3) . . . . ?
C8 C4 C7 C2 -51.2(16) . . . . ?
C8 C4 C7 C6 132(2) . . . . ?
F6 C00U C010 F005 52.2(16) . . . . ?
F6 C00U C010 F00J 168.7(16) . . . . ?
F6 C00U C010 C00Z -70.8(16) . . . . ?
F6 C00U C1 F2 76(2) . . . . ?
F6 C00U C1 F5 -37(2) . . . . ?
F6 C00U C1 C5 -162(2) . . . . ?

_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 1.244
_oxdiff_exptl_absorpt_empirical_full_min 0.572
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: EA'
####################################################################### 
# 
# 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_jhh-qfds-300k_auto
_database_code_depnum_ccdc_archive 'CCDC 2322852'
loop_
_audit_author_name
_audit_author_address
'Huan-Huan Jiang'
;Southeast University
China
;
_audit_update_record             
;
2024-01-01 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_audit_creation_date             2024-01-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H45 F7 O2'
_chemical_formula_sum            'C31 H45 F7 O2'
_chemical_formula_weight         582.67
_chemical_absolute_configuration a.d.
_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'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.7803(5)
_cell_length_b                   9.3254(4)
_cell_length_c                   13.7005(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.745(5)
_cell_angle_gamma                90
_cell_volume                     1579.07(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9747
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      75.8380
_cell_measurement_theta_min      3.3170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22309
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.200
_diffrn_reflns_theta_min         3.336
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.784
_reflns_Friedel_fraction_full    0.931
_reflns_Friedel_fraction_max     0.857
_reflns_number_gt                3938
_reflns_number_total             6104
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 
;
 Flack x determined using 1441 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(13)
_refine_ls_extinction_coef       0.012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6104
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0781
_refine_ls_restrained_S_all      1.067
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2410
_refine_ls_wR_factor_ref         0.2740
_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. Rigid bond restraints
 F3, C35, O00S, C3, C8, F9, C6, F00M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F21, F37, F48
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C00Q, C2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F9) \\sim Ueq, Uanis(F3) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F00R) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F21) \\sim Ueq, Uanis(F37) \\sim Ueq, Uanis(F48) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F48) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: F00A(0.5) F00M(0.5) C00P(0.5) H00(0.5) H1(0.5) HB(0.5) HC(0.5)
 HD(0.5) F00R(0.5) O00S(0.5) F00V(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5)
 C16(0.5) H16A(0.5) H16B(0.5) H16C(0.5) F9(0.5) F20(0.5) F21(0.5) F48(0.5)
 C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5) C2(0.5)
 H2A(0.5) O16(0.5)
5.a Ternary CH refined with riding coordinates:
 C004(H004), C006(H006), C00B(H00K), C00C(H00L), C00K(H00V), C00P(H00),
 C00W(H4), C2(H2A)
5.b Secondary CH2 refined with riding coordinates:
 C005(H00D,H00E), C007(H00F,H00G), C00D(H00M,H00N), C00E(H00O,H00P), C00F(H00Q,
 H00R), C00H(H00T,H00U), C00L(H00W,H00X), C00N(H00Y,H), C00O(H00Z,HA), C00Q(H1,
 HB), C00Q(HC,HD), C00U(H3,HG)
5.c Me refined with riding coordinates:
 C10(H10A,H10B,H10C)
5.d Aromatic/amide H refined with riding coordinates:
 C00G(H00S)
5.e Idealised Me refined as rotating group:
 C003(H00A,H00B,H00C), C009(H00H,H00I,H00J), C00T(H2,HE,HF), C16(H16A,H16B,
 H16C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C001 C -0.4006(4) -0.4301(5) -0.2873(4) 0.1152(13) Uani 1 1 d . . . . .
C002 C -0.7358(3) -0.4423(4) -0.4838(3) 0.0961(9) Uani 1 1 d . . . . .
C003 C -0.7562(4) -0.2843(5) -0.4621(5) 0.1205(14) Uani 1 1 d . . . . .
H00A H -0.690405 -0.242027 -0.422868 0.181 Uiso 1 1 calc R U . . .
H00B H -0.810692 -0.278893 -0.425188 0.181 Uiso 1 1 calc R U . . .
H00C H -0.780371 -0.233265 -0.524668 0.181 Uiso 1 1 calc R U . . .
C004 C -0.6385(3) -0.4583(4) -0.5289(3) 0.0953(9) Uani 1 1 d . . . . .
H004 H -0.629979 -0.561564 -0.537706 0.114 Uiso 1 1 calc R U . . .
C005 C -0.6766(4) -0.3966(6) -0.6345(4) 0.1178(14) Uani 1 1 d . . . . .
H00D H -0.636114 -0.436797 -0.678988 0.141 Uiso 1 1 calc R U . . .
H00E H -0.669328 -0.293079 -0.633678 0.141 Uiso 1 1 calc R U . . .
C006 C -0.5066(3) -0.4840(5) -0.3607(3) 0.1029(10) Uani 1 1 d . . . . .
H006 H -0.494162 -0.584780 -0.374632 0.123 Uiso 1 1 calc R U . . .
C007 C -0.4390(3) -0.4306(6) -0.5128(4) 0.1138(12) Uani 1 1 d . . . . .
H00F H -0.447386 -0.523732 -0.545326 0.137 Uiso 1 1 calc R U . . .
H00G H -0.443057 -0.358410 -0.564572 0.137 Uiso 1 1 calc R U . . .
C008 C -0.3114(4) -0.4213(6) -0.3415(5) 0.1180(13) Uani 1 1 d . . . . .
C009 C -0.4130(5) -0.2807(7) -0.2450(6) 0.146(2) Uani 1 1 d . . . . .
H00H H -0.436839 -0.214346 -0.299700 0.219 Uiso 1 1 calc R U . . .
H00I H -0.344641 -0.249813 -0.203028 0.219 Uiso 1 1 calc R U . . .
H00J H -0.465374 -0.284425 -0.205703 0.219 Uiso 1 1 calc R U . . .
F00A F 0.1202(7) -0.3217(9) -0.0630(13) 0.193(5) Uani 0.5 1 d . . P A 1
C00B C -0.5320(3) -0.4072(4) -0.4626(3) 0.0992(10) Uani 1 1 d . . . . .
H00K H -0.537877 -0.304216 -0.450733 0.119 Uiso 1 1 calc R U . . .
C00C C -0.8291(3) -0.4976(4) -0.5726(3) 0.1002(10) Uani 1 1 d . . . . .
H00L H -0.823023 -0.602308 -0.573177 0.120 Uiso 1 1 calc R U . . .
C00D C -0.7971(4) -0.4418(7) -0.6678(4) 0.1191(13) Uani 1 1 d . . . . .
H00M H -0.807098 -0.516590 -0.718553 0.143 Uiso 1 1 calc R U . . .
H00N H -0.841868 -0.360435 -0.696333 0.143 Uiso 1 1 calc R U . . .
C00E C -0.3665(5) -0.5388(7) -0.1997(5) 0.1344(16) Uani 1 1 d . . . . .
H00O H -0.417415 -0.532617 -0.158030 0.161 Uiso 1 1 calc R U . . .
H00P H -0.371700 -0.634767 -0.227878 0.161 Uiso 1 1 calc R U . . .
C00F C -0.6042(4) -0.4825(7) -0.3145(4) 0.1200(14) Uani 1 1 d . . . . .
H00Q H -0.589057 -0.545022 -0.256070 0.144 Uiso 1 1 calc R U . . .
H00R H -0.613470 -0.386063 -0.291483 0.144 Uiso 1 1 calc R U . . .
C00G C -0.3299(4) -0.4230(6) -0.4394(6) 0.1276(16) Uani 1 1 d . . . . .
H00S H -0.270020 -0.419312 -0.466270 0.153 Uiso 1 1 calc R U . . .
C00H C -0.7095(4) -0.5300(6) -0.3872(4) 0.1152(13) Uani 1 1 d . . . . .
H00T H -0.703981 -0.630406 -0.403768 0.138 Uiso 1 1 calc R U . . .
H00U H -0.768118 -0.520548 -0.354438 0.138 Uiso 1 1 calc R U . . .
O00I O -0.0672(4) -0.5003(8) -0.1267(6) 0.203(3) Uani 1 1 d . . . . .
C00K C -0.9469(3) -0.4629(6) -0.5743(4) 0.1124(12) Uani 1 1 d . . . . .
H00V H -0.954030 -0.358235 -0.574438 0.135 Uiso 1 1 calc R U . . .
C00L C -1.1388(4) -0.4598(8) -0.6884(4) 0.1310(16) Uani 1 1 d . . . . .
H00W H -1.171364 -0.493808 -0.636056 0.157 Uiso 1 1 calc R U . . .
H00X H -1.134782 -0.356069 -0.683672 0.157 Uiso 1 1 calc R U . . .
F00M F 0.1585(10) -0.6691(18) 0.0071(12) 0.217(6) Uani 0.5 1 d . U P A 1
C00N C -1.0254(4) -0.5185(7) -0.6681(5) 0.1264(15) Uani 1 1 d . . . . .
H00Y H -0.996948 -0.496699 -0.725658 0.152 Uiso 1 1 calc R U . . .
H H -1.028899 -0.622095 -0.663133 0.152 Uiso 1 1 calc R U . . .
C00O C -0.1960(4) -0.4067(8) -0.2759(6) 0.151(2) Uani 1 1 d . . . . .
H00Z H -0.186520 -0.313046 -0.244131 0.182 Uiso 1 1 calc R U . . .
HA H -0.145312 -0.415234 -0.317608 0.182 Uiso 1 1 calc R U . . .
C00P C -1.3196(11) -0.401(2) -0.8186(12) 0.120(3) Uani 0.5 1 d . . P B -1
H00 H -1.298226 -0.301154 -0.803630 0.143 Uiso 0.5 1 calc R U P B -1
C00Q C -1.2113(5) -0.4998(12) -0.7893(5) 0.165(3) Uani 1 1 d . U . . .
H1 H -1.232005 -0.599720 -0.788080 0.198 Uiso 0.5 1 calc R U P B -1
HB H -1.171912 -0.488910 -0.840747 0.198 Uiso 0.5 1 calc R U P B -1
HC H -1.190556 -0.440767 -0.839609 0.198 Uiso 0.5 1 calc R U P B 1
HD H -1.194803 -0.598215 -0.802774 0.198 Uiso 0.5 1 calc R U P B 1
F00R F 0.092(2) -0.414(3) 0.032(2) 0.262(10) Uani 0.5 1 d . U P A -1
O00S O -0.0037(16) -0.7098(19) -0.148(3) 0.271(15) Uani 0.5 1 d . U P C 1
C00T C -0.9788(4) -0.5190(11) -0.4814(5) 0.156(3) Uani 1 1 d . . . . .
H2 H -1.050623 -0.487260 -0.482916 0.234 Uiso 1 1 calc R U . . .
HE H -0.929018 -0.483259 -0.421621 0.234 Uiso 1 1 calc R U . . .
HF H -0.976764 -0.621936 -0.481204 0.234 Uiso 1 1 calc R U . . .
C00U C -0.2525(5) -0.5175(10) -0.1325(6) 0.159(2) Uani 1 1 d . . . . .
H3 H -0.247523 -0.424968 -0.099298 0.190 Uiso 1 1 calc R U . . .
HG H -0.236589 -0.591243 -0.080949 0.190 Uiso 1 1 calc R U . . .
F00V F 0.1868(12) -0.472(4) -0.1679(7) 0.225(8) Uani 0.5 1 d . . P A -1
C00W C -0.1731(5) -0.5248(8) -0.1941(6) 0.152(2) Uani 1 1 d . . . . .
H4 H -0.175569 -0.619438 -0.225659 0.183 Uiso 1 1 calc R U . . .
C10 C -1.364(3) -0.352(3) -0.787(2) 0.209(14) Uani 0.5 1 d . . P B 1
H10A H -1.441494 -0.352051 -0.800740 0.313 Uiso 0.5 1 calc R U P B 1
H10B H -1.333004 -0.327862 -0.718033 0.313 Uiso 0.5 1 calc R U P B 1
H10C H -1.341943 -0.282856 -0.830108 0.313 Uiso 0.5 1 calc R U P B 1
C16 C -1.3766(12) -0.412(3) -0.9284(11) 0.179(8) Uani 0.5 1 d . . P B -1
H16A H -1.453084 -0.400927 -0.936861 0.268 Uiso 0.5 1 calc R U P B -1
H16B H -1.362548 -0.504414 -0.953585 0.268 Uiso 0.5 1 calc R U P B -1
H16C H -1.350811 -0.338367 -0.965186 0.268 Uiso 0.5 1 calc R U P B -1
C3 C 0.0074(7) -0.5952(14) -0.1281(14) 0.238(7) Uani 1 1 d . U . . .
C6 C 0.1075(9) -0.5713(17) -0.0275(18) 0.240(7) Uani 1 1 d . U . . .
C8 C 0.1765(11) -0.4573(17) -0.0557(14) 0.244(7) Uani 1 1 d . U . . .
F9 F 0.149(2) -0.376(3) -0.133(2) 0.276(9) Uani 0.5 1 d . U P A 1
F20 F 0.0834(11) -0.533(4) 0.0488(9) 0.229(9) Uani 0.5 1 d . . P A -1
F21 F 0.198(3) -0.578(3) -0.146(2) 0.285(14) Uani 0.5 1 d . U P A -1
F48 F 0.1784(16) -0.692(2) -0.0528(14) 0.219(6) Uani 0.5 1 d . U P A 1
F2 F 0.3258(14) -0.332(2) -0.038(2) 0.475(17) Uani 1 1 d . . . . .
F3 F 0.3482(9) -0.552(2) -0.0088(15) 0.370(8) Uani 1 1 d . U . . .
C35 C 0.283(2) -0.435(2) 0.005(2) 0.314(12) Uani 1 1 d . U . . .
F37 F 0.2916(12) -0.437(2) 0.0877(9) 0.350(8) Uani 1 1 d . U . . .
C1 C -1.3852(13) -0.444(4) -0.7540(16) 0.182(10) Uani 0.5 1 d . . P B -1
H1A H -1.346119 -0.429745 -0.684909 0.273 Uiso 0.5 1 calc R U P B -1
H1B H -1.403696 -0.543474 -0.764931 0.273 Uiso 0.5 1 calc R U P B -1
H1C H -1.450118 -0.387421 -0.768431 0.273 Uiso 0.5 1 calc R U P B -1
C5 C -1.3965(17) -0.573(3) -0.8928(17) 0.201(9) Uani 0.5 1 d . . P B 1
H5A H -1.351326 -0.635263 -0.920026 0.302 Uiso 0.5 1 calc R U P B 1
H5B H -1.434284 -0.508276 -0.944349 0.302 Uiso 0.5 1 calc R U P B 1
H5C H -1.447953 -0.629050 -0.868962 0.302 Uiso 0.5 1 calc R U P B 1
C2 C -1.3283(16) -0.489(3) -0.8074(17) 0.164(7) Uani 0.5 1 d . U P B 1
H2A H -1.339867 -0.543120 -0.749601 0.197 Uiso 0.5 1 calc R U P B 1
O16 O 0.0070(11) -0.643(3) -0.2302(16) 0.228(10) Uani 0.5 1 d . . P C -1


_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
C001 C006 1.551(6) . ?
C001 C008 1.514(8) . ?
C001 C009 1.532(7) . ?
C001 C00E 1.547(9) . ?
C002 C003 1.539(6) . ?
C002 C004 1.529(5) . ?
C002 C00C 1.559(6) . ?
C002 C00H 1.519(7) . ?
C003 H00A 0.9600 . ?
C003 H00B 0.9600 . ?
C003 H00C 0.9600 . ?
C004 H004 0.9800 . ?
C004 C005 1.518(6) . ?
C004 C00B 1.508(5) . ?
C005 H00D 0.9700 . ?
C005 H00E 0.9700 . ?
C005 C00D 1.549(7) . ?
C006 H006 0.9800 . ?
C006 C00B 1.529(6) . ?
C006 C00F 1.535(6) . ?
C007 H00F 0.9700 . ?
C007 H00G 0.9700 . ?
C007 C00B 1.533(5) . ?
C007 C00G 1.498(8) . ?
C008 C00G 1.301(9) . ?
C008 C00O 1.525(7) . ?
C009 H00H 0.9600 . ?
C009 H00I 0.9600 . ?
C009 H00J 0.9600 . ?
F00A F00R 1.68(4) . ?
F00A C8 1.446(19) . ?
F00A F9 1.21(3) . ?
C00B H00K 0.9800 . ?
C00C H00L 0.9800 . ?
C00C C00D 1.553(7) . ?
C00C C00K 1.535(6) . ?
C00D H00M 0.9700 . ?
C00D H00N 0.9700 . ?
C00E H00O 0.9700 . ?
C00E H00P 0.9700 . ?
C00E C00U 1.526(8) . ?
C00F H00Q 0.9700 . ?
C00F H00R 0.9700 . ?
C00F C00H 1.522(7) . ?
C00G H00S 0.9300 . ?
C00H H00T 0.9700 . ?
C00H H00U 0.9700 . ?
O00I C00W 1.449(7) . ?
O00I C3 1.304(12) . ?
C00K H00V 0.9800 . ?
C00K C00N 1.507(7) . ?
C00K C00T 1.524(8) . ?
C00L H00W 0.9700 . ?
C00L H00X 0.9700 . ?
C00L C00N 1.507(8) . ?
C00L C00Q 1.503(8) . ?
F00M C6 1.151(18) . ?
F00M F20 1.77(4) . ?
F00M F48 0.942(19) . ?
C00N H00Y 0.9700 . ?
C00N H 0.9700 . ?
C00O H00Z 0.9700 . ?
C00O HA 0.9700 . ?
C00O C00W 1.545(12) . ?
C00P H00 0.9800 . ?
C00P C00Q 1.62(2) . ?
C00P C10 0.92(3) . ?
C00P C16 1.50(2) . ?
C00P C1 1.42(3) . ?
C00P C5 2.01(3) . ?
C00P C2 0.85(3) . ?
C00Q H1 0.9700 . ?
C00Q HB 0.9700 . ?
C00Q HC 0.9700 . ?
C00Q HD 0.9700 . ?
C00Q C2 1.46(2) . ?
F00R C6 1.72(3) . ?
F00R C8 1.85(3) . ?
F00R F20 1.14(3) . ?
O00S C3 1.10(2) . ?
O00S O16 1.32(3) . ?
C00T H2 0.9600 . ?
C00T HE 0.9600 . ?
C00T HF 0.9600 . ?
C00U H3 0.9700 . ?
C00U HG 0.9700 . ?
C00U C00W 1.477(11) . ?
F00V C8 1.58(2) . ?
F00V F9 1.18(3) . ?
F00V F21 1.03(3) . ?
C00W H4 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 C16 1.98(3) . ?
C10 C1 1.04(4) . ?
C10 C2 1.41(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C5 1.62(4) . ?
C16 C2 1.77(3) . ?
C3 C6 1.64(2) . ?
C3 O16 1.47(2) . ?
C6 C8 1.49(3) . ?
C6 F20 1.22(2) . ?
C6 F48 1.54(3) . ?
C8 F9 1.27(3) . ?
C8 F21 1.74(3) . ?
C8 C35 1.424(19) . ?
F21 F48 1.73(4) . ?
F2 C35 1.32(4) . ?
F3 C35 1.41(3) . ?
C35 F37 1.11(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.23(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C2 1.49(3) . ?
C2 H2A 0.9800 . ?

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
C008 C001 C006 110.0(4) . . ?
C008 C001 C009 107.5(5) . . ?
C008 C001 C00E 108.5(4) . . ?
C009 C001 C006 112.5(4) . . ?
C009 C001 C00E 109.8(5) . . ?
C00E C001 C006 108.5(4) . . ?
C003 C002 C00C 109.5(4) . . ?
C004 C002 C003 111.5(3) . . ?
C004 C002 C00C 101.1(3) . . ?
C00H C002 C003 111.0(4) . . ?
C00H C002 C004 106.1(3) . . ?
C00H C002 C00C 117.2(3) . . ?
C002 C003 H00A 109.5 . . ?
C002 C003 H00B 109.5 . . ?
C002 C003 H00C 109.5 . . ?
H00A C003 H00B 109.5 . . ?
H00A C003 H00C 109.5 . . ?
H00B C003 H00C 109.5 . . ?
C002 C004 H004 105.9 . . ?
C005 C004 C002 104.5(3) . . ?
C005 C004 H004 105.9 . . ?
C00B C004 C002 115.3(3) . . ?
C00B C004 H004 105.9 . . ?
C00B C004 C005 118.4(3) . . ?
C004 C005 H00D 111.1 . . ?
C004 C005 H00E 111.1 . . ?
C004 C005 C00D 103.4(3) . . ?
H00D C005 H00E 109.0 . . ?
C00D C005 H00D 111.1 . . ?
C00D C005 H00E 111.1 . . ?
C001 C006 H006 106.2 . . ?
C00B C006 C001 112.8(4) . . ?
C00B C006 H006 106.2 . . ?
C00B C006 C00F 111.5(3) . . ?
C00F C006 C001 113.4(4) . . ?
C00F C006 H006 106.2 . . ?
H00F C007 H00G 107.8 . . ?
C00B C007 H00F 109.0 . . ?
C00B C007 H00G 109.0 . . ?
C00G C007 H00F 109.0 . . ?
C00G C007 H00G 109.0 . . ?
C00G C007 C00B 112.9(4) . . ?
C001 C008 C00O 116.9(6) . . ?
C00G C008 C001 122.9(4) . . ?
C00G C008 C00O 120.2(5) . . ?
C001 C009 H00H 109.5 . . ?
C001 C009 H00I 109.5 . . ?
C001 C009 H00J 109.5 . . ?
H00H C009 H00I 109.5 . . ?
H00H C009 H00J 109.5 . . ?
H00I C009 H00J 109.5 . . ?
C8 F00A F00R 72.4(13) . . ?
F9 F00A F00R 124.3(17) . . ?
F9 F00A C8 56.4(14) . . ?
C004 C00B C006 110.5(3) . . ?
C004 C00B C007 111.7(4) . . ?
C004 C00B H00K 108.3 . . ?
C006 C00B C007 109.5(3) . . ?
C006 C00B H00K 108.3 . . ?
C007 C00B H00K 108.3 . . ?
C002 C00C H00L 106.8 . . ?
C00D C00C C002 103.4(3) . . ?
C00D C00C H00L 106.8 . . ?
C00K C00C C002 119.7(3) . . ?
C00K C00C H00L 106.8 . . ?
C00K C00C C00D 112.6(4) . . ?
C005 C00D C00C 107.3(4) . . ?
C005 C00D H00M 110.3 . . ?
C005 C00D H00N 110.3 . . ?
C00C C00D H00M 110.3 . . ?
C00C C00D H00N 110.3 . . ?
H00M C00D H00N 108.5 . . ?
C001 C00E H00O 108.6 . . ?
C001 C00E H00P 108.6 . . ?
H00O C00E H00P 107.5 . . ?
C00U C00E C001 114.8(6) . . ?
C00U C00E H00O 108.6 . . ?
C00U C00E H00P 108.6 . . ?
C006 C00F H00Q 108.8 . . ?
C006 C00F H00R 108.8 . . ?
H00Q C00F H00R 107.7 . . ?
C00H C00F C006 113.8(4) . . ?
C00H C00F H00Q 108.8 . . ?
C00H C00F H00R 108.8 . . ?
C007 C00G H00S 117.1 . . ?
C008 C00G C007 125.8(4) . . ?
C008 C00G H00S 117.1 . . ?
C002 C00H C00F 112.0(4) . . ?
C002 C00H H00T 109.2 . . ?
C002 C00H H00U 109.2 . . ?
C00F C00H H00T 109.2 . . ?
C00F C00H H00U 109.2 . . ?
H00T C00H H00U 107.9 . . ?
C3 O00I C00W 116.8(7) . . ?
C00C C00K H00V 107.4 . . ?
C00N C00K C00C 112.2(4) . . ?
C00N C00K H00V 107.4 . . ?
C00N C00K C00T 109.4(4) . . ?
C00T C00K C00C 112.6(4) . . ?
C00T C00K H00V 107.4 . . ?
H00W C00L H00X 107.6 . . ?
C00N C00L H00W 108.6 . . ?
C00N C00L H00X 108.6 . . ?
C00Q C00L H00W 108.6 . . ?
C00Q C00L H00X 108.6 . . ?
C00Q C00L C00N 114.8(5) . . ?
C6 F00M F20 43.0(17) . . ?
F48 F00M C6 94(2) . . ?
F48 F00M F20 136.8(18) . . ?
C00K C00N H00Y 108.4 . . ?
C00K C00N H 108.4 . . ?
C00L C00N C00K 115.6(5) . . ?
C00L C00N H00Y 108.4 . . ?
C00L C00N H 108.4 . . ?
H00Y C00N H 107.4 . . ?
C008 C00O H00Z 109.7 . . ?
C008 C00O HA 109.7 . . ?
C008 C00O C00W 109.9(6) . . ?
H00Z C00O HA 108.2 . . ?
C00W C00O H00Z 109.7 . . ?
C00W C00O HA 109.7 . . ?
C00Q C00P H00 108.2 . . ?
C00Q C00P C5 87.2(13) . . ?
C10 C00P H00 66.3 . . ?
C10 C00P C00Q 139(2) . . ?
C10 C00P C16 107(2) . . ?
C10 C00P C1 47(3) . . ?
C10 C00P C5 111(3) . . ?
C16 C00P H00 108.2 . . ?
C16 C00P C00Q 112.1(16) . . ?
C16 C00P C5 52.3(14) . . ?
C1 C00P H00 108.2 . . ?
C1 C00P C00Q 106.8(17) . . ?
C1 C00P C16 113.1(14) . . ?
C1 C00P C5 78.6(18) . . ?
C5 C00P H00 159.6 . . ?
C2 C00P H00 158.0 . . ?
C2 C00P C00Q 63(2) . . ?
C2 C00P C10 106(4) . . ?
C2 C00P C16 94(2) . . ?
C2 C00P C1 59(2) . . ?
C2 C00P C5 41.6(18) . . ?
C00L C00Q C00P 112.0(9) . . ?
C00L C00Q H1 109.2 . . ?
C00L C00Q HB 109.2 . . ?
C00L C00Q HC 107.2 . . ?
C00L C00Q HD 107.2 . . ?
C00P C00Q H1 109.2 . . ?
C00P C00Q HB 109.2 . . ?
C00P C00Q HC 82.8 . . ?
C00P C00Q HD 134.6 . . ?
H1 C00Q HB 107.9 . . ?
H1 C00Q HC 133.1 . . ?
H1 C00Q HD 33.7 . . ?
HB C00Q HC 30.5 . . ?
HB C00Q HD 77.4 . . ?
HC C00Q HD 106.9 . . ?
C2 C00Q C00L 120.4(9) . . ?
C2 C00Q C00P 31.3(12) . . ?
C2 C00Q H1 78.2 . . ?
C2 C00Q HB 124.8 . . ?
C2 C00Q HC 107.2 . . ?
C2 C00Q HD 107.2 . . ?
F00A F00R C6 89.7(17) . . ?
F00A F00R C8 48.1(10) . . ?
C6 F00R C8 49.3(11) . . ?
F20 F00R F00A 135(2) . . ?
F20 F00R C6 45.0(13) . . ?
F20 F00R C8 91(2) . . ?
C3 O00S O16 74(2) . . ?
C00K C00T H2 109.5 . . ?
C00K C00T HE 109.5 . . ?
C00K C00T HF 109.5 . . ?
H2 C00T HE 109.5 . . ?
H2 C00T HF 109.5 . . ?
HE C00T HF 109.5 . . ?
C00E C00U H3 109.7 . . ?
C00E C00U HG 109.7 . . ?
H3 C00U HG 108.2 . . ?
C00W C00U C00E 109.8(6) . . ?
C00W C00U H3 109.7 . . ?
C00W C00U HG 109.7 . . ?
F9 F00V C8 52.5(13) . . ?
F21 F00V C8 80.6(19) . . ?
F21 F00V F9 130(2) . . ?
O00I C00W C00O 109.0(7) . . ?
O00I C00W C00U 107.1(6) . . ?
O00I C00W H4 110.1 . . ?
C00O C00W H4 110.1 . . ?
C00U C00W C00O 110.5(6) . . ?
C00U C00W H4 110.1 . . ?
C00P C10 H10A 130.1 . . ?
C00P C10 H10B 115.5 . . ?
C00P C10 H10C 75.0 . . ?
C00P C10 C16 46.3(17) . . ?
C00P C10 C1 93(3) . . ?
C00P C10 C2 35.3(19) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C10 H10A 89.5 . . ?
C16 C10 H10B 160.9 . . ?
C16 C10 H10C 63.9 . . ?
C1 C10 H10A 73.3 . . ?
C1 C10 H10B 81.1 . . ?
C1 C10 H10C 166.6 . . ?
C1 C10 C16 103(3) . . ?
C1 C10 C2 58(2) . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
C2 C10 C16 60.2(18) . . ?
C00P C16 C10 26.2(9) . . ?
C00P C16 H16A 109.5 . . ?
C00P C16 H16B 109.5 . . ?
C00P C16 H16C 109.5 . . ?
C00P C16 C5 80.4(14) . . ?
C00P C16 C2 28.5(7) . . ?
C10 C16 H16A 85.1 . . ?
C10 C16 H16B 128.9 . . ?
C10 C16 H16C 110.8 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C16 C10 87.0(16) . . ?
C5 C16 H16A 84.5 . . ?
C5 C16 H16B 48.5 . . ?
C5 C16 H16C 157.7 . . ?
C5 C16 C2 52.0(14) . . ?
C2 C16 C10 43.7(10) . . ?
C2 C16 H16A 105.0 . . ?
C2 C16 H16B 85.5 . . ?
C2 C16 H16C 134.3 . . ?
O00I C3 C6 108.2(11) . . ?
O00I C3 O16 113.4(14) . . ?
O00S C3 O00I 127.7(15) . . ?
O00S C3 C6 111.2(18) . . ?
O00S C3 O16 60(2) . . ?
O16 C3 C6 130.9(12) . . ?
F00M C6 F00R 127(2) . . ?
F00M C6 C3 118.6(17) . . ?
F00M C6 C8 111.1(13) . . ?
F00M C6 F20 97(3) . . ?
F00M C6 F48 37.7(11) . . ?
C3 C6 F00R 111.1(11) . . ?
C8 C6 F00R 70.1(15) . . ?
C8 C6 C3 105.4(16) . . ?
C8 C6 F48 92.3(16) . . ?
F20 C6 F00R 41.8(15) . . ?
F20 C6 C3 116.7(12) . . ?
F20 C6 C8 107.9(19) . . ?
F20 C6 F48 135(3) . . ?
F48 C6 F00R 151.2(14) . . ?
F48 C6 C3 95.2(15) . . ?
F00A C8 F00R 59.6(14) . . ?
F00A C8 F00V 99.8(18) . . ?
F00A C8 C6 108.9(14) . . ?
F00A C8 F21 133.0(17) . . ?
F00V C8 F00R 149.0(13) . . ?
F00V C8 F21 35.8(12) . . ?
C6 C8 F00R 60.6(14) . . ?
C6 C8 F00V 113.0(16) . . ?
C6 C8 F21 86.3(15) . . ?
F9 C8 F00A 52.6(16) . . ?
F9 C8 F00R 109(2) . . ?
F9 C8 F00V 47.2(17) . . ?
F9 C8 C6 125.4(15) . . ?
F9 C8 F21 82(2) . . ?
F9 C8 C35 115(2) . . ?
F21 C8 F00R 145.7(17) . . ?
C35 C8 F00A 107.5(13) . . ?
C35 C8 F00R 102(2) . . ?
C35 C8 F00V 106(2) . . ?
C35 C8 C6 119.6(19) . . ?
C35 C8 F21 102(2) . . ?
F00A F9 C8 71(2) . . ?
F00V F9 F00A 151(3) . . ?
F00V F9 C8 80(2) . . ?
F00R F20 F00M 123(2) . . ?
F00R F20 C6 93(2) . . ?
C6 F20 F00M 40.1(14) . . ?
F00V F21 C8 63.5(18) . . ?
F00V F21 F48 140(3) . . ?
F48 F21 C8 78.1(15) . . ?
F00M F48 C6 48.4(14) . . ?
F00M F48 F21 129(2) . . ?
C6 F48 F21 85.6(16) . . ?
F2 C35 C8 107(2) . . ?
F2 C35 F3 101(3) . . ?
F3 C35 C8 108.4(17) . . ?
F37 C35 C8 115(4) . . ?
F37 C35 F2 122(2) . . ?
F37 C35 F3 102.5(18) . . ?
C00P C1 H1A 109.5 . . ?
C00P C1 H1B 109.5 . . ?
C00P C1 H1C 109.5 . . ?
C10 C1 C00P 40.0(17) . . ?
C10 C1 H1A 101.1 . . ?
C10 C1 H1B 144.0 . . ?
C10 C1 H1C 76.4 . . ?
C10 C1 C2 76(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 C00P 36.3(12) . . ?
C2 C1 H1A 113.3 . . ?
C2 C1 H1B 74.6 . . ?
C2 C1 H1C 132.5 . . ?
C00P C5 H5A 114.4 . . ?
C00P C5 H5B 87.8 . . ?
C00P C5 H5C 123.4 . . ?
C16 C5 C00P 47.3(10) . . ?
C16 C5 H5A 106.7 . . ?
C16 C5 H5B 44.3 . . ?
C16 C5 H5C 141.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C5 C00P 22.2(14) . . ?
C2 C5 C16 69.3(18) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
C00P C2 C00Q 85(3) . . ?
C00P C2 C10 39(2) . . ?
C00P C2 C16 58(2) . . ?
C00P C2 C1 84(2) . . ?
C00P C2 C5 116(3) . . ?
C00P C2 H2A 134.2 . . ?
C00Q C2 C16 107(2) . . ?
C00Q C2 C5 117.9(15) . . ?
C00Q C2 H2A 100.8 . . ?
C10 C2 C00Q 113(3) . . ?
C10 C2 C16 76(2) . . ?
C10 C2 C5 118.3(19) . . ?
C10 C2 H2A 100.8 . . ?
C16 C2 H2A 151.4 . . ?
C1 C2 C00Q 131.3(16) . . ?
C1 C2 C10 45.8(17) . . ?
C1 C2 C16 107.5(18) . . ?
C1 C2 C5 109(2) . . ?
C1 C2 H2A 57.5 . . ?
C5 C2 C16 58.7(16) . . ?
C5 C2 H2A 100.8 . . ?
O00S O16 C3 46.2(11) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C00O HA O16 0.97 2.93 3.34(2) 107.0 . yes
C00W H4 O00S 0.98 2.34 2.714(18) 101.7 . yes
C00W H4 O16 0.98 2.36 2.710(15) 100.1 . yes
C16 H16C F3 0.96 2.69 3.51(4) 142.9 2_454 yes
C5 H5A F2 0.96 1.97 2.82(3) 146.8 2_444 yes
C5 H5B F3 0.96 2.73 3.25(2) 115.1 1_354 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C001 C006 C00B C004 -177.1(3) . . . . ?
C001 C006 C00B C007 59.4(4) . . . . ?
C001 C006 C00F C00H 177.9(5) . . . . ?
C001 C008 C00G C007 1.4(9) . . . . ?
C001 C008 C00O C00W 51.6(7) . . . . ?
C001 C00E C00U C00W -57.7(8) . . . . ?
C002 C004 C005 C00D -36.0(5) . . . . ?
C002 C004 C00B C006 56.5(4) . . . . ?
C002 C004 C00B C007 178.7(3) . . . . ?
C002 C00C C00D C005 15.5(5) . . . . ?
C002 C00C C00K C00N 177.1(4) . . . . ?
C002 C00C C00K C00T -58.9(6) . . . . ?
C003 C002 C004 C005 -70.6(5) . . . . ?
C003 C002 C004 C00B 61.2(5) . . . . ?
C003 C002 C00C C00D 81.1(4) . . . . ?
C003 C002 C00C C00K -45.1(5) . . . . ?
C003 C002 C00H C00F -64.4(5) . . . . ?
C004 C002 C00C C00D -36.7(4) . . . . ?
C004 C002 C00C C00K -162.9(4) . . . . ?
C004 C002 C00H C00F 56.9(5) . . . . ?
C004 C005 C00D C00C 12.1(5) . . . . ?
C005 C004 C00B C006 -178.7(3) . . . . ?
C005 C004 C00B C007 -56.5(5) . . . . ?
C006 C001 C008 C00G 16.1(7) . . . . ?
C006 C001 C008 C00O -165.1(5) . . . . ?
C006 C001 C00E C00U 168.2(5) . . . . ?
C006 C00F C00H C002 -55.3(6) . . . . ?
C008 C001 C006 C00B -46.6(5) . . . . ?
C008 C001 C006 C00F -174.5(4) . . . . ?
C008 C001 C00E C00U 48.7(7) . . . . ?
C008 C00O C00W O00I -174.4(5) . . . . ?
C008 C00O C00W C00U -56.9(7) . . . . ?
C009 C001 C006 C00B 73.1(6) . . . . ?
C009 C001 C006 C00F -54.7(6) . . . . ?
C009 C001 C008 C00G -106.7(6) . . . . ?
C009 C001 C008 C00O 72.1(6) . . . . ?
C009 C001 C00E C00U -68.5(7) . . . . ?
F00A F00R C6 F00M 131(2) . . . . ?
F00A F00R C6 C3 -70.6(19) . . . . ?
F00A F00R C6 C8 28.7(8) . . . . ?
F00A F00R C6 F20 -177(2) . . . . ?
F00A F00R C6 F48 84(5) . . . . ?
F00A F00R C8 F00V -53(4) . . . . ?
F00A F00R C8 C6 -139.7(11) . . . . ?
F00A F00R C8 F9 -19.1(16) . . . . ?
F00A F00R C8 F21 -123(3) . . . . ?
F00A F00R C8 C35 103.1(15) . . . . ?
F00A F00R F20 F00M 33(4) . . . . ?
F00A F00R F20 C6 4(3) . . . . ?
F00A C8 F9 F00V -177(2) . . . . ?
F00A C8 F21 F00V 27(3) . . . . ?
F00A C8 F21 F48 -142.1(19) . . . . ?
F00A C8 C35 F2 -57(3) . . . . ?
F00A C8 C35 F3 -164(2) . . . . ?
F00A C8 C35 F37 82(3) . . . . ?
C00B C004 C005 C00D -166.0(4) . . . . ?
C00B C006 C00F C00H 49.3(6) . . . . ?
C00B C007 C00G C008 11.1(8) . . . . ?
C00C C002 C004 C005 45.7(4) . . . . ?
C00C C002 C004 C00B 177.5(3) . . . . ?
C00C C002 C00H C00F 168.8(4) . . . . ?
C00C C00K C00N C00L -165.9(5) . . . . ?
C00D C00C C00K C00N 55.4(6) . . . . ?
C00D C00C C00K C00T 179.4(6) . . . . ?
C00E C001 C006 C00B -165.2(4) . . . . ?
C00E C001 C006 C00F 66.9(5) . . . . ?
C00E C001 C008 C00G 134.7(6) . . . . ?
C00E C001 C008 C00O -46.6(6) . . . . ?
C00E C00U C00W O00I 178.7(6) . . . . ?
C00E C00U C00W C00O 60.1(8) . . . . ?
C00F C006 C00B C004 -48.2(4) . . . . ?
C00F C006 C00B C007 -171.7(4) . . . . ?
C00G C007 C00B C004 -162.8(4) . . . . ?
C00G C007 C00B C006 -40.0(5) . . . . ?
C00G C008 C00O C00W -129.6(6) . . . . ?
C00H C002 C004 C005 168.5(4) . . . . ?
C00H C002 C004 C00B -59.7(4) . . . . ?
C00H C002 C00C C00D -151.4(4) . . . . ?
C00H C002 C00C C00K 82.4(5) . . . . ?
O00I C3 C6 F00M 150(2) . . . . ?
O00I C3 C6 F00R -11(3) . . . . ?
O00I C3 C6 C8 -85.0(17) . . . . ?
O00I C3 C6 F20 35(3) . . . . ?
O00I C3 C6 F48 -178.8(16) . . . . ?
O00I C3 O16 O00S -121.3(19) . . . . ?
C00K C00C C00D C005 146.0(4) . . . . ?
C00L C00Q C2 C00P 83(3) . . . . ?
C00L C00Q C2 C10 55(3) . . . . ?
C00L C00Q C2 C16 137.0(14) . . . . ?
C00L C00Q C2 C1 4(5) . . . . ?
C00L C00Q C2 C5 -160(2) . . . . ?
F00M C6 C8 F00A -159(2) . . . . ?
F00M C6 C8 F00R -123(3) . . . . ?
F00M C6 C8 F00V 91(2) . . . . ?
F00M C6 C8 F9 144(3) . . . . ?
F00M C6 C8 F21 66(2) . . . . ?
F00M C6 C8 C35 -35(3) . . . . ?
F00M C6 F20 F00R 140.7(19) . . . . ?
F00M C6 F48 F21 -156(2) . . . . ?
C00N C00L C00Q C00P -164.9(8) . . . . ?
C00N C00L C00Q C2 161.3(18) . . . . ?
C00O C008 C00G C007 -177.3(5) . . . . ?
C00P C00Q C2 C10 -27(2) . . . . ?
C00P C00Q C2 C16 54(3) . . . . ?
C00P C00Q C2 C1 -78(3) . . . . ?
C00P C00Q C2 C5 117(4) . . . . ?
C00P C10 C1 C2 -4(2) . . . . ?
C00P C10 C2 C00Q 47(3) . . . . ?
C00P C10 C2 C16 -55(2) . . . . ?
C00P C10 C2 C1 172(4) . . . . ?
C00P C10 C2 C5 -98(4) . . . . ?
C00P C16 C5 C2 -3.1(15) . . . . ?
C00P C16 C2 C00Q -73(3) . . . . ?
C00P C16 C2 C10 37(2) . . . . ?
C00P C16 C2 C1 71(2) . . . . ?
C00P C16 C2 C5 174(3) . . . . ?
C00P C1 C2 C00Q 79(4) . . . . ?
C00P C1 C2 C10 -5(2) . . . . ?
C00P C1 C2 C16 -54(2) . . . . ?
C00P C1 C2 C5 -116(3) . . . . ?
C00P C5 C2 C00Q -99(5) . . . . ?
C00P C5 C2 C10 44(3) . . . . ?
C00P C5 C2 C16 -6(3) . . . . ?
C00P C5 C2 C1 93(3) . . . . ?
C00Q C00L C00N C00K 171.6(6) . . . . ?
C00Q C00P C10 C16 -167(6) . . . . ?
C00Q C00P C10 C1 -61(5) . . . . ?
C00Q C00P C10 C2 -67(4) . . . . ?
C00Q C00P C16 C10 171(4) . . . . ?
C00Q C00P C16 C5 67.7(14) . . . . ?
C00Q C00P C16 C2 63(3) . . . . ?
C00Q C00P C1 C10 144(3) . . . . ?
C00Q C00P C1 C2 -43.7(18) . . . . ?
C00Q C00P C2 C10 138(2) . . . . ?
C00Q C00P C2 C16 -112.9(11) . . . . ?
C00Q C00P C2 C1 132.3(14) . . . . ?
C00Q C00P C2 C5 -119(3) . . . . ?
F00R F00A C8 F00V 155.1(13) . . . . ?
F00R F00A C8 C6 36.5(15) . . . . ?
F00R F00A C8 F9 157.1(19) . . . . ?
F00R F00A C8 F21 140(2) . . . . ?
F00R F00A C8 C35 -94(2) . . . . ?
F00R F00A F9 F00V -21(6) . . . . ?
F00R F00A F9 C8 -27(2) . . . . ?
F00R C6 C8 F00A -36.1(15) . . . . ?
F00R C6 C8 F00V -146.0(18) . . . . ?
F00R C6 C8 F9 -93(3) . . . . ?
F00R C6 C8 F21 -170.5(15) . . . . ?
F00R C6 C8 C35 88(2) . . . . ?
F00R C6 F20 F00M -140.7(19) . . . . ?
F00R C6 F48 F00M 72(5) . . . . ?
F00R C6 F48 F21 -84(5) . . . . ?
F00R C8 F9 F00A 20.8(17) . . . . ?
F00R C8 F9 F00V -156.6(16) . . . . ?
F00R C8 F21 F00V 125(3) . . . . ?
F00R C8 F21 F48 -44(3) . . . . ?
F00R C8 C35 F2 -118(3) . . . . ?
F00R C8 C35 F3 134(3) . . . . ?
F00R C8 C35 F37 20(3) . . . . ?
O00S C3 C6 F00M 5(4) . . . . ?
O00S C3 C6 F00R -156(3) . . . . ?
O00S C3 C6 C8 130(3) . . . . ?
O00S C3 C6 F20 -110(3) . . . . ?
O00S C3 C6 F48 36(3) . . . . ?
C00T C00K C00N C00L 68.4(7) . . . . ?
F00V C8 F9 F00A 177(2) . . . . ?
F00V C8 F21 F48 -169(3) . . . . ?
F00V C8 C35 F2 49(3) . . . . ?
F00V C8 C35 F3 -58(3) . . . . ?
F00V C8 C35 F37 -172(2) . . . . ?
F00V F21 F48 F00M -10(6) . . . . ?
F00V F21 F48 C6 13(5) . . . . ?
C00W O00I C3 O00S -28(4) . . . . ?
C00W O00I C3 C6 -164.9(12) . . . . ?
C00W O00I C3 O16 42(2) . . . . ?
C10 C00P C00Q C00L -29(5) . . . . ?
C10 C00P C00Q C2 83(5) . . . . ?
C10 C00P C16 C5 -103(4) . . . . ?
C10 C00P C16 C2 -108(4) . . . . ?
C10 C00P C1 C2 173(3) . . . . ?
C10 C00P C2 C00Q -138(2) . . . . ?
C10 C00P C2 C16 109(2) . . . . ?
C10 C00P C2 C1 -5(3) . . . . ?
C10 C00P C2 C5 103(3) . . . . ?
C10 C16 C5 C00P -25.5(10) . . . . ?
C10 C16 C5 C2 -28.6(15) . . . . ?
C10 C16 C2 C00P -37(2) . . . . ?
C10 C16 C2 C00Q -111(3) . . . . ?
C10 C16 C2 C1 34(2) . . . . ?
C10 C16 C2 C5 136(3) . . . . ?
C10 C1 C2 C00P 5(2) . . . . ?
C10 C1 C2 C00Q 84(4) . . . . ?
C10 C1 C2 C16 -49(3) . . . . ?
C10 C1 C2 C5 -111(3) . . . . ?
C16 C00P C00Q C00L 164.5(14) . . . . ?
C16 C00P C00Q C2 -83(3) . . . . ?
C16 C00P C10 C1 106(3) . . . . ?
C16 C00P C10 C2 99(3) . . . . ?
C16 C00P C1 C10 -93(3) . . . . ?
C16 C00P C1 C2 80(2) . . . . ?
C16 C00P C2 C00Q 112.9(11) . . . . ?
C16 C00P C2 C10 -109(2) . . . . ?
C16 C00P C2 C1 -114.8(15) . . . . ?
C16 C00P C2 C5 -6(3) . . . . ?
C16 C10 C1 C00P 45.7(16) . . . . ?
C16 C10 C1 C2 41.3(17) . . . . ?
C16 C10 C2 C00P 55(2) . . . . ?
C16 C10 C2 C00Q 102(3) . . . . ?
C16 C10 C2 C1 -132(2) . . . . ?
C16 C10 C2 C5 -42(3) . . . . ?
C16 C5 C2 C00P 6(3) . . . . ?
C16 C5 C2 C00Q -93(3) . . . . ?
C16 C5 C2 C10 50(4) . . . . ?
C16 C5 C2 C1 99(3) . . . . ?
C3 O00I C00W C00O -113.1(13) . . . . ?
C3 O00I C00W C00U 127.4(13) . . . . ?
C3 C6 C8 F00A 71.2(17) . . . . ?
C3 C6 C8 F00R 107.3(12) . . . . ?
C3 C6 C8 F00V -38.7(18) . . . . ?
C3 C6 C8 F9 14(3) . . . . ?
C3 C6 C8 F21 -63.2(15) . . . . ?
C3 C6 C8 C35 -165(2) . . . . ?
C3 C6 F20 F00M 127(2) . . . . ?
C3 C6 F20 F00R -92(2) . . . . ?
C3 C6 F48 F00M -132(2) . . . . ?
C3 C6 F48 F21 72.4(16) . . . . ?
C6 F00M F20 F00R -49(2) . . . . ?
C6 F00M F48 F21 32(3) . . . . ?
C6 F00R C8 F00A 139.7(11) . . . . ?
C6 F00R C8 F00V 86(4) . . . . ?
C6 F00R C8 F9 120.6(18) . . . . ?
C6 F00R C8 F21 17(3) . . . . ?
C6 F00R C8 C35 -117.2(16) . . . . ?
C6 F00R F20 F00M 29.0(12) . . . . ?
C6 C3 O16 O00S 93(2) . . . . ?
C6 C8 F9 F00A 88(3) . . . . ?
C6 C8 F9 F00V -90(3) . . . . ?
C6 C8 F21 F00V 139(2) . . . . ?
C6 C8 F21 F48 -29.5(12) . . . . ?
C6 C8 C35 F2 179(3) . . . . ?
C6 C8 C35 F3 71(4) . . . . ?
C6 C8 C35 F37 -43(3) . . . . ?
C8 F00A F00R C6 -29.3(8) . . . . ?
C8 F00A F00R F20 -32(3) . . . . ?
C8 F00A F9 F00V 5(5) . . . . ?
C8 F00R C6 F00M 102(2) . . . . ?
C8 F00R C6 C3 -99.4(19) . . . . ?
C8 F00R C6 F20 154(2) . . . . ?
C8 F00R C6 F48 55(5) . . . . ?
C8 F00R F20 F00M 9.4(19) . . . . ?
C8 F00R F20 C6 -19.6(13) . . . . ?
C8 F00V F9 F00A -5(4) . . . . ?
C8 F00V F21 F48 17(4) . . . . ?
C8 C6 F20 F00M -114.8(13) . . . . ?
C8 C6 F20 F00R 26(2) . . . . ?
C8 C6 F48 F00M 122(2) . . . . ?
C8 C6 F48 F21 -33.3(15) . . . . ?
C8 F21 F48 F00M 5(3) . . . . ?
C8 F21 F48 C6 28.7(12) . . . . ?
F9 F00A F00R C6 -6(2) . . . . ?
F9 F00A F00R C8 23.1(18) . . . . ?
F9 F00A F00R F20 -9(4) . . . . ?
F9 F00A C8 F00R -157.1(19) . . . . ?
F9 F00A C8 F00V -1.9(17) . . . . ?
F9 F00A C8 C6 -121(2) . . . . ?
F9 F00A C8 F21 -17(2) . . . . ?
F9 F00A C8 C35 108(3) . . . . ?
F9 F00V C8 F00A 2.1(18) . . . . ?
F9 F00V C8 F00R 47(4) . . . . ?
F9 F00V C8 C6 118(2) . . . . ?
F9 F00V C8 F21 163(3) . . . . ?
F9 F00V C8 C35 -109(2) . . . . ?
F9 F00V F21 C8 -18(3) . . . . ?
F9 F00V F21 F48 -1(6) . . . . ?
F9 C8 F21 F00V 13(2) . . . . ?
F9 C8 F21 F48 -156(2) . . . . ?
F9 C8 C35 F2 0(4) . . . . ?
F9 C8 C35 F3 -108(3) . . . . ?
F9 C8 C35 F37 138(3) . . . . ?
F20 F00M C6 F00R 32(2) . . . . ?
F20 F00M C6 C3 -125(3) . . . . ?
F20 F00M C6 C8 112(2) . . . . ?
F20 F00M C6 F48 177(2) . . . . ?
F20 F00M F48 C6 -3(2) . . . . ?
F20 F00M F48 F21 29(5) . . . . ?
F20 F00R C6 F00M -52(3) . . . . ?
F20 F00R C6 C3 106.9(19) . . . . ?
F20 F00R C6 C8 -154(2) . . . . ?
F20 F00R C6 F48 -98(6) . . . . ?
F20 F00R C8 F00A 158.0(18) . . . . ?
F20 F00R C8 F00V 104(4) . . . . ?
F20 F00R C8 C6 18.2(14) . . . . ?
F20 F00R C8 F9 139(2) . . . . ?
F20 F00R C8 F21 35(3) . . . . ?
F20 F00R C8 C35 -99.0(18) . . . . ?
F20 C6 C8 F00A -54(2) . . . . ?
F20 C6 C8 F00R -18.0(15) . . . . ?
F20 C6 C8 F00V -164(2) . . . . ?
F20 C6 C8 F9 -111(3) . . . . ?
F20 C6 C8 F21 171.5(18) . . . . ?
F20 C6 C8 C35 70(3) . . . . ?
F20 C6 F48 F00M 4(3) . . . . ?
F20 C6 F48 F21 -151(2) . . . . ?
F21 F00V C8 F00A -160(2) . . . . ?
F21 F00V C8 F00R -116(4) . . . . ?
F21 F00V C8 C6 -45(2) . . . . ?
F21 F00V C8 F9 -163(3) . . . . ?
F21 F00V C8 C35 88(2) . . . . ?
F21 F00V F9 F00A 18(7) . . . . ?
F21 F00V F9 C8 23(4) . . . . ?
F21 C8 F9 F00A 167.2(17) . . . . ?
F21 C8 F9 F00V -10.2(17) . . . . ?
F21 C8 C35 F2 86(3) . . . . ?
F21 C8 C35 F3 -21(3) . . . . ?
F21 C8 C35 F37 -135(2) . . . . ?
F48 F00M C6 F00R -145(3) . . . . ?
F48 F00M C6 C3 58(3) . . . . ?
F48 F00M C6 C8 -65(3) . . . . ?
F48 F00M C6 F20 -177(2) . . . . ?
F48 F00M F20 F00R -44(4) . . . . ?
F48 F00M F20 C6 5(3) . . . . ?
F48 C6 C8 F00A 167.2(15) . . . . ?
F48 C6 C8 F00R -156.6(17) . . . . ?
F48 C6 C8 F00V 57.3(18) . . . . ?
F48 C6 C8 F9 110(3) . . . . ?
F48 C6 C8 F21 32.8(16) . . . . ?
F48 C6 C8 C35 -69(3) . . . . ?
F48 C6 F20 F00M -2.7(19) . . . . ?
F48 C6 F20 F00R 138(3) . . . . ?
C35 C8 F9 F00A -93(2) . . . . ?
C35 C8 F9 F00V 89(2) . . . . ?
C35 C8 F21 F00V -101(3) . . . . ?
C35 C8 F21 F48 90.0(19) . . . . ?
C1 C00P C00Q C00L -71(2) . . . . ?
C1 C00P C00Q C2 42(2) . . . . ?
C1 C00P C10 C16 -106(3) . . . . ?
C1 C00P C10 C2 -6(3) . . . . ?
C1 C00P C16 C10 50(3) . . . . ?
C1 C00P C16 C5 -53(3) . . . . ?
C1 C00P C16 C2 -58(2) . . . . ?
C1 C00P C2 C00Q -132.3(14) . . . . ?
C1 C00P C2 C10 5(3) . . . . ?
C1 C00P C2 C16 114.8(15) . . . . ?
C1 C00P C2 C5 109(3) . . . . ?
C1 C10 C2 C00P -172(4) . . . . ?
C1 C10 C2 C00Q -125(3) . . . . ?
C1 C10 C2 C16 132(2) . . . . ?
C1 C10 C2 C5 90(3) . . . . ?
C5 C00P C00Q C00L -148.3(10) . . . . ?
C5 C00P C00Q C2 -36(2) . . . . ?
C5 C00P C10 C16 -55.5(16) . . . . ?
C5 C00P C10 C1 50(3) . . . . ?
C5 C00P C10 C2 43.6(19) . . . . ?
C5 C00P C16 C10 103(4) . . . . ?
C5 C00P C16 C2 -5(3) . . . . ?
C5 C00P C1 C10 -133(3) . . . . ?
C5 C00P C1 C2 39.9(17) . . . . ?
C5 C00P C2 C00Q 119(3) . . . . ?
C5 C00P C2 C10 -103(3) . . . . ?
C5 C00P C2 C16 6(3) . . . . ?
C5 C00P C2 C1 -109(3) . . . . ?
C5 C16 C2 C00P -174(3) . . . . ?
C5 C16 C2 C00Q 113.0(17) . . . . ?
C5 C16 C2 C10 -136(3) . . . . ?
C5 C16 C2 C1 -102(3) . . . . ?
C2 C00P C00Q C00L -113(2) . . . . ?
C2 C00P C10 C16 -99(3) . . . . ?
C2 C00P C10 C1 6(3) . . . . ?
C2 C00P C16 C10 108(4) . . . . ?
C2 C00P C16 C5 5(3) . . . . ?
C2 C00P C1 C10 -173(3) . . . . ?
C2 C10 C1 C00P 4(2) . . . . ?
C2 C16 C5 C00P 3.1(15) . . . . ?
O16 O00S C3 O00I 98(3) . . . . ?
O16 O00S C3 C6 -126.0(17) . . . . ?
O16 C3 C6 F00M -63(3) . . . . ?
O16 C3 C6 F00R 136(3) . . . . ?
O16 C3 C6 C8 62(2) . . . . ?
O16 C3 C6 F20 -178(3) . . . . ?
O16 C3 C6 F48 -32(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: EA'
####################################################################### 
# 
# 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_jhh-230301-2-300k_auto
_database_code_depnum_ccdc_archive 'CCDC 2322854'
loop_
_audit_author_name
_audit_author_address
'Huan-Huan Jiang'
;Southeast University
China
;
_audit_update_record             
;
2024-01-01 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_audit_creation_date             2023-05-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H45 F11 O2'
_chemical_formula_sum            'C33 H45 F11 O2'
_chemical_formula_weight         682.69
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c h 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 0.0181 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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.2360(4)
_cell_length_b                   12.5420(4)
_cell_length_c                   29.3792(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3403.2(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5238
_cell_measurement_temperature    295(5)
_cell_measurement_theta_max      70.2580
_cell_measurement_theta_min      3.0080
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0211
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            12654
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.615
_diffrn_reflns_theta_min         3.008
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295(5)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -147.00 -94.00   0.50    1.00    -- -102.00 -94.00 134.00  106
  2  ω    -13.00  20.00   0.50    0.40    --  -45.28  19.00 150.00   66
  3  ω    -40.00  26.00   0.50    0.40    --  -45.28  37.00 -90.00  132
  4  ω   -162.00 -86.00   0.50    1.00    -- -102.00 -49.00-122.00  152
  5  ω     39.00  72.00   0.50    1.00    --  108.29 -61.00  60.00   66
  6  ω     35.00  73.00   0.50    1.00    --  108.29 -61.00  30.00   76
  7  ω     39.00  64.00   0.50    1.00    --  108.29 -61.00 -30.00   50
  8  ω     41.00  67.00   0.50    1.00    --  108.29 -61.00-150.00   52
  9  ω     43.00  68.00   0.50    1.00    --  108.29 -61.00-180.00   50
 10  ω    -21.00  20.00   0.50    0.40    --   45.28 -84.00  27.00   82
 11  ω     22.00  73.00   0.50    0.40    --   45.28 -84.00  27.00  102
 12  ω     56.00 102.00   0.50    1.00    --  108.29 -94.00 134.00   92
 13  ω     36.00 105.00   0.50    1.00    --  108.29 -94.00  30.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0663655000
_diffrn_orient_matrix_UB_12      0.0046303000
_diffrn_orient_matrix_UB_13      -0.0480795000
_diffrn_orient_matrix_UB_21      0.0748790000
_diffrn_orient_matrix_UB_22      0.1080326000
_diffrn_orient_matrix_UB_23      -0.0083021000
_diffrn_orient_matrix_UB_31      0.1333765000
_diffrn_orient_matrix_UB_32      -0.0583376000
_diffrn_orient_matrix_UB_33      -0.0192479000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.620
_reflns_Friedel_fraction_full    0.847
_reflns_Friedel_fraction_max     0.766
_reflns_number_gt                4820
_reflns_number_total             6256
_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 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.275
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1529 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         6256
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0817
_refine_ls_restrained_S_all      1.069
_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)+(0.1772P)²+0.3692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2499
_refine_ls_wR_factor_ref         0.2702
_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. Restrained distances
 C3-C1 \\sim C3A-C1
 with sigma of 0.02
 C3-C2 \\sim C3A-C2
 with sigma of 0.02
 F31-C6 \\sim F31A-C6
 with sigma of 0.02
3. Rigid bond restraints
 C8, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(F31A)=1-FVAR(1)
 Sof(F31)=FVAR(1)
 Fixed Sof: H21A(0.5) H21B(0.5) H21C(0.5) H21D(0.5) F12(0.75) C3(0.5) H3A(0.5)
 H3B(0.5) H3C(0.5) C1(0.5) H1(0.5) C5(0.75) H5A(0.75) H5B(0.75) H5C(0.75)
 C11(0.25) H11A(0.25) H11B(0.25) H11C(0.25) C2(0.5) H3D(0.5) F2(0.25) C3A(0.5)
 H3AA(0.5) H3AB(0.5) H3AC(0.5)
6.a Ternary CH refined with riding coordinates:
 C15(H15), C23(H23), C14(H14), C32(H32), C18(H18), C36(H36), C1(H1), C2(H3D)
6.b Secondary CH2 refined with riding coordinates:
 C30(H30A,H30B), C16(H16A,H16B), C17(H17A,H17B), C31(H31A,H31B), C13(H13A,
 H13B), C19(H19A,H19B), C20(H20A,H20B), C26(H26A,H26B), C21(H21A,H21B),
 C21(H21C,H21D), C34(H34A,H34B), C35(H35A,H35B)
6.c Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C3A(H3AA,H3AB,H3AC)
6.d Aromatic/amide H refined with riding coordinates:
 C28(H28)
6.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C22(H22A,H22B,H22C), C5(H5A,H5B,
 H5C), C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C29 C 0.2994(4) 0.9836(3) 0.51193(13) 0.0633(9) Uani 1 1 d . . . . .
C15 C 0.2843(4) 0.8717(3) 0.49128(13) 0.0611(9) Uani 1 1 d . . . . .
H15 H 0.180298 0.860041 0.487038 0.073 Uiso 1 1 calc R U . . .
C25 C 0.4571(5) 1.0128(4) 0.52206(19) 0.0802(12) Uani 1 1 d . . . . .
H25A H 0.494639 0.965951 0.545051 0.120 Uiso 1 1 calc R U . . .
H25B H 0.461939 1.085121 0.532664 0.120 Uiso 1 1 calc R U . . .
H25C H 0.513701 1.005685 0.494815 0.120 Uiso 1 1 calc R U . . .
C23 C 0.2419(5) 1.0525(3) 0.47198(14) 0.0665(9) Uani 1 1 d . . . . .
H23 H 0.136400 1.044439 0.471300 0.080 Uiso 1 1 calc R U . . .
C14 C 0.3372(4) 0.7809(3) 0.52161(15) 0.0642(9) Uani 1 1 d . . . . .
H14 H 0.441140 0.790425 0.526951 0.077 Uiso 1 1 calc R U . . .
C30 C 0.2092(6) 0.9829(4) 0.55590(16) 0.0803(12) Uani 1 1 d . . . . .
H30A H 0.217236 1.051820 0.570699 0.096 Uiso 1 1 calc R U . . .
H30B H 0.108097 0.971498 0.548356 0.096 Uiso 1 1 calc R U . . .
O23 O 0.2557(7) 0.3934(4) 0.6709(2) 0.139(2) Uani 1 1 d . . . . .
C33 C 0.3152(5) 0.6956(4) 0.60019(16) 0.0741(11) Uani 1 1 d . . . . .
C16 C 0.3480(6) 0.8826(4) 0.44386(16) 0.0795(12) Uani 1 1 d . . . . .
H16A H 0.308043 0.829540 0.423390 0.095 Uiso 1 1 calc R U . . .
H16B H 0.452514 0.875520 0.444468 0.095 Uiso 1 1 calc R U . . .
C17 C 0.3027(6) 0.9959(4) 0.42949(15) 0.0794(12) Uani 1 1 d . . . . .
H17A H 0.229478 0.992485 0.405866 0.095 Uiso 1 1 calc R U . . .
H17B H 0.385586 1.034559 0.417716 0.095 Uiso 1 1 calc R U . . .
C32 C 0.2595(5) 0.7829(3) 0.56764(14) 0.0662(9) Uani 1 1 d . . . . .
H32 H 0.158038 0.765358 0.561327 0.079 Uiso 1 1 calc R U . . .
C18 C 0.2751(6) 1.1738(3) 0.47155(16) 0.0756(11) Uani 1 1 d . . . . .
H18 H 0.380404 1.182405 0.469966 0.091 Uiso 1 1 calc R U . . .
C31 C 0.2590(7) 0.8965(4) 0.58845(15) 0.0829(13) Uani 1 1 d . . . . .
H31A H 0.196153 0.896820 0.614905 0.099 Uiso 1 1 calc R U . . .
H31B H 0.356113 0.913436 0.598737 0.099 Uiso 1 1 calc R U . . .
C24 C 0.4673(7) 0.7212(5) 0.6197(2) 0.0974(17) Uani 1 1 d . . . . .
H24A H 0.532429 0.737301 0.595223 0.146 Uiso 1 1 calc R U . . .
H24B H 0.502781 0.660614 0.636316 0.146 Uiso 1 1 calc R U . . .
H24C H 0.460769 0.781448 0.639772 0.146 Uiso 1 1 calc R U . . .
C27 C 0.3256(5) 0.5892(4) 0.57562(19) 0.0802(12) Uani 1 1 d . . . . .
C13 C 0.3141(6) 0.6735(3) 0.49853(17) 0.0743(10) Uani 1 1 d . . . . .
H13A H 0.219346 0.672879 0.484279 0.089 Uiso 1 1 calc R U . . .
H13B H 0.385951 0.664676 0.474749 0.089 Uiso 1 1 calc R U . . .
C19 C 0.2094(6) 1.2257(4) 0.42869(19) 0.0859(13) Uani 1 1 d . . . . .
H19A H 0.225755 1.178744 0.402954 0.103 Uiso 1 1 calc R U . . .
H19B H 0.105596 1.231938 0.432886 0.103 Uiso 1 1 calc R U . . .
C20 C 0.2695(6) 1.3339(4) 0.41745(19) 0.0890(14) Uani 1 1 d . . . . .
H20A H 0.374160 1.329214 0.415693 0.107 Uiso 1 1 calc R U . . .
H20B H 0.245618 1.382818 0.441917 0.107 Uiso 1 1 calc R U . . .
F26 F 0.3567(14) -0.0867(7) 0.8101(3) 0.222(4) Uani 1 1 d . . . . .
C28 C 0.3244(6) 0.5820(3) 0.5308(2) 0.0800(12) Uani 1 1 d . . . . .
H28 H 0.330574 0.514097 0.518208 0.096 Uiso 1 1 calc R U . . .
F27 F 0.0499(8) 0.1729(8) 0.7210(3) 0.217(4) Uani 1 1 d . . . . .
F28 F 0.3946(9) 0.2120(8) 0.6899(4) 0.266(6) Uani 1 1 d . . . . .
O29 O 0.1059(13) 0.2890(6) 0.6295(3) 0.196(4) Uani 1 1 d . . . . .
C26 C 0.3433(7) 0.4899(4) 0.6041(2) 0.1004(17) Uani 1 1 d . . . . .
H26A H 0.438498 0.489397 0.618061 0.120 Uiso 1 1 calc R U . . .
H26B H 0.334953 0.427245 0.584934 0.120 Uiso 1 1 calc R U . . .
F30 F 0.3951(10) 0.1055(7) 0.7674(3) 0.244(5) Uani 1 1 d . . . . .
C21 C 0.2125(9) 1.3787(4) 0.37319(19) 0.1007(17) Uani 1 1 d . . . . .
H21A H 0.115813 1.405946 0.378723 0.121 Uiso 0.5 1 calc R U P A -1
H21B H 0.203373 1.320155 0.351787 0.121 Uiso 0.5 1 calc R U P A -1
H21C H 0.109380 1.364388 0.371736 0.121 Uiso 0.5 1 calc R U P B 1
H21D H 0.257737 1.340024 0.348374 0.121 Uiso 0.5 1 calc R U P B 1
C34 C 0.2052(7) 0.6825(5) 0.64032(19) 0.0947(15) Uani 1 1 d . . . . .
H34A H 0.210026 0.745909 0.659166 0.114 Uiso 1 1 calc R U . . .
H34B H 0.108376 0.678871 0.627658 0.114 Uiso 1 1 calc R U . . .
C36 C 0.2273(8) 0.4869(5) 0.6410(2) 0.1058(19) Uani 1 1 d . . . . .
H36 H 0.131871 0.479075 0.626761 0.127 Uiso 1 1 calc R U . . .
F31 F 0.147(5) 0.2827(18) 0.7457(11) 0.167(19) Uani 0.23(3) 1 d D . P C 1
C22 C 0.2226(10) 1.2307(4) 0.5137(2) 0.110(2) Uani 1 1 d . . . . .
H22A H 0.122337 1.214354 0.518716 0.165 Uiso 1 1 calc R U . . .
H22B H 0.233892 1.306228 0.509821 0.165 Uiso 1 1 calc R U . . .
H22C H 0.278381 1.207683 0.539517 0.165 Uiso 1 1 calc R U . . .
C35 C 0.2280(9) 0.5856(5) 0.6706(2) 0.1068(19) Uani 1 1 d . . . . .
H35A H 0.319743 0.591428 0.686512 0.128 Uiso 1 1 calc R U . . .
H35B H 0.151265 0.581271 0.693099 0.128 Uiso 1 1 calc R U . . .
F32 F 0.1073(11) -0.0384(8) 0.7289(4) 0.250(5) Uani 1 1 d . . . . .
F33 F 0.2185(17) 0.1099(5) 0.6623(2) 0.259(6) Uani 1 1 d . . . . .
F1 F 0.1788(15) 0.1041(6) 0.7985(2) 0.237(5) Uani 1 1 d . . . . .
C10 C 0.2336(15) -0.0161(9) 0.7491(3) 0.155(3) Uani 1 1 d . . . . .
F3 F 0.2617(17) -0.1941(6) 0.7647(3) 0.239(5) Uani 1 1 d . . . . .
C4 C 0.262(2) -0.1050(9) 0.7821(4) 0.172(5) Uani 1 1 d . . . . .
F5 F 0.3283(14) -0.0330(8) 0.7121(3) 0.234(4) Uani 1 1 d . . . . .
C6 C 0.1873(16) 0.1914(10) 0.7296(4) 0.171(5) Uani 1 1 d D . . . .
C7 C 0.2471(15) 0.0898(9) 0.7592(4) 0.163(5) Uani 1 1 d . . . . .
C8 C 0.1908(13) 0.3031(7) 0.6592(4) 0.140(3) Uani 1 1 d . U . . .
C9 C 0.2532(16) 0.2035(10) 0.6848(5) 0.170(4) Uani 1 1 d . U . . .
F12 F 0.1565(19) -0.1068(9) 0.8121(4) 0.225(6) Uani 0.75 1 d . . P D 1
C3 C 0.288(4) 1.565(2) 0.3850(11) 0.153(11) Uani 0.5 1 d . U P E 1
H3A H 0.281188 1.630314 0.368227 0.229 Uiso 0.5 1 calc R U P E 1
H3B H 0.240428 1.572580 0.413786 0.229 Uiso 0.5 1 calc R U P E 1
H3C H 0.388644 1.548065 0.389982 0.229 Uiso 0.5 1 calc R U P E 1
C1 C 0.3001(17) 1.4666(9) 0.3503(4) 0.086(3) Uani 0.5 1 d . U P E -1
H1 H 0.365729 1.437035 0.327302 0.103 Uiso 0.5 1 calc R U P E -1
C5 C 0.234(3) 1.4965(13) 0.3041(4) 0.156(5) Uani 0.75 1 d . U P E 1
H5A H 0.330873 1.490088 0.292863 0.233 Uiso 0.75 1 calc R U P E 1
H5B H 0.191424 1.561347 0.292912 0.233 Uiso 0.75 1 calc R U P E 1
H5C H 0.177362 1.436799 0.293755 0.233 Uiso 0.75 1 calc R U P E 1
C11 C 0.160(3) 1.540(3) 0.3246(13) 0.124(12) Uani 0.25 1 d . . P E -1
H11A H 0.158828 1.610695 0.336843 0.186 Uiso 0.25 1 calc R U P E -1
H11B H 0.069130 1.505583 0.330631 0.186 Uiso 0.25 1 calc R U P E -1
H11C H 0.176006 1.542854 0.292353 0.186 Uiso 0.25 1 calc R U P E -1
C2 C 0.236(2) 1.499(2) 0.3650(8) 0.133(7) Uani 0.5 1 d . . P E 1
H3D H 0.135211 1.521053 0.369513 0.159 Uiso 0.5 1 calc R U P E 1
F2 F 0.431(8) -0.110(5) 0.7658(17) 0.34(4) Uani 0.25 1 d . . P D -1
C3A C 0.361(3) 1.550(2) 0.3717(8) 0.144(11) Uani 0.5 1 d . . P E -1
H3AA H 0.410202 1.593984 0.349878 0.216 Uiso 0.5 1 calc R U P E -1
H3AB H 0.287303 1.590874 0.386658 0.216 Uiso 0.5 1 calc R U P E -1
H3AC H 0.429263 1.524433 0.393807 0.216 Uiso 0.5 1 calc R U P E -1
F31A F 0.244(4) 0.2774(6) 0.7502(4) 0.307(13) Uani 0.77(3) 1 d D . P C 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
C29 C15 1.534(5) . ?
C29 C25 1.531(6) . ?
C29 C23 1.552(6) . ?
C29 C30 1.537(6) . ?
C15 H15 0.9800 . ?
C15 C14 1.526(5) . ?
C15 C16 1.518(6) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C23 H23 0.9800 . ?
C23 C17 1.542(6) . ?
C23 C18 1.551(6) . ?
C14 H14 0.9800 . ?
C14 C32 1.531(6) . ?
C14 C13 1.523(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.517(7) . ?
O23 C36 1.488(7) . ?
O23 C8 1.326(11) . ?
C33 C32 1.542(6) . ?
C33 C24 1.551(7) . ?
C33 C27 1.520(7) . ?
C33 C34 1.565(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.539(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C32 H32 0.9800 . ?
C32 C31 1.551(6) . ?
C18 H18 0.9800 . ?
C18 C19 1.542(7) . ?
C18 C22 1.510(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C27 C28 1.321(8) . ?
C27 C26 1.510(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C28 1.491(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.504(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.511(8) . ?
F26 C4 1.225(17) . ?
F26 F2 1.50(5) . ?
C28 H28 0.9300 . ?
F27 C6 1.315(15) . ?
F28 C9 1.319(16) . ?
O29 C8 1.187(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C36 1.524(10) . ?
F30 C7 1.402(15) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C21 H21D 0.9700 . ?
C21 C1 1.525(15) . ?
C21 C2 1.54(2) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 C35 1.521(8) . ?
C36 H36 0.9800 . ?
C36 C35 1.514(10) . ?
F31 C6 1.29(2) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
F32 C10 1.338(14) . ?
F33 C9 1.385(15) . ?
F1 C7 1.327(16) . ?
C10 C4 1.499(14) . ?
C10 F5 1.412(15) . ?
C10 C7 1.367(16) . ?
F3 C4 1.229(13) . ?
C4 F12 1.31(2) . ?
C4 F2 1.63(6) . ?
C6 C7 1.640(15) . ?
C6 C9 1.457(19) . ?
C6 F31A 1.342(16) . ?
C8 C9 1.568(15) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C1 1.60(3) . ?
C3 C2 1.13(4) . ?
C3 C3A 0.80(4) . ?
C1 H1 0.9800 . ?
C1 C5 1.536(18) . ?
C1 C11 1.75(3) . ?
C1 C2 0.84(2) . ?
C1 C3A 1.34(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C5 C11 1.06(4) . ?
C5 C2 1.79(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 C2 1.47(3) . ?
C2 H3D 0.9800 . ?
C2 C3A 1.34(3) . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 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
C15 C29 C23 100.3(3) . . ?
C15 C29 C30 106.2(3) . . ?
C25 C29 C15 112.5(3) . . ?
C25 C29 C23 109.8(4) . . ?
C25 C29 C30 110.7(4) . . ?
C30 C29 C23 116.9(3) . . ?
C29 C15 H15 106.0 . . ?
C14 C15 C29 115.0(3) . . ?
C14 C15 H15 106.0 . . ?
C16 C15 C29 104.2(3) . . ?
C16 C15 H15 106.0 . . ?
C16 C15 C14 118.6(3) . . ?
C29 C25 H25A 109.5 . . ?
C29 C25 H25B 109.5 . . ?
C29 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C23 H23 107.3 . . ?
C17 C23 C29 103.3(3) . . ?
C17 C23 H23 107.3 . . ?
C17 C23 C18 111.9(4) . . ?
C18 C23 C29 119.0(4) . . ?
C18 C23 H23 107.3 . . ?
C15 C14 H14 108.4 . . ?
C15 C14 C32 110.7(3) . . ?
C32 C14 H14 108.4 . . ?
C13 C14 C15 110.8(3) . . ?
C13 C14 H14 108.4 . . ?
C13 C14 C32 110.0(3) . . ?
C29 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C31 C30 C29 111.6(4) . . ?
C31 C30 H30A 109.3 . . ?
C31 C30 H30B 109.3 . . ?
C8 O23 C36 116.2(6) . . ?
C32 C33 C24 112.6(4) . . ?
C32 C33 C34 109.0(4) . . ?
C24 C33 C34 109.3(4) . . ?
C27 C33 C32 110.5(4) . . ?
C27 C33 C24 107.5(4) . . ?
C27 C33 C34 107.9(4) . . ?
C15 C16 H16A 111.1 . . ?
C15 C16 H16B 111.1 . . ?
C15 C16 C17 103.3(4) . . ?
H16A C16 H16B 109.1 . . ?
C17 C16 H16A 111.1 . . ?
C17 C16 H16B 111.1 . . ?
C23 C17 H17A 110.2 . . ?
C23 C17 H17B 110.2 . . ?
C16 C17 C23 107.6(4) . . ?
C16 C17 H17A 110.2 . . ?
C16 C17 H17B 110.2 . . ?
H17A C17 H17B 108.5 . . ?
C14 C32 C33 112.3(3) . . ?
C14 C32 H32 106.1 . . ?
C14 C32 C31 111.3(3) . . ?
C33 C32 H32 106.1 . . ?
C33 C32 C31 114.1(4) . . ?
C31 C32 H32 106.1 . . ?
C23 C18 H18 107.8 . . ?
C19 C18 C23 110.1(4) . . ?
C19 C18 H18 107.8 . . ?
C22 C18 C23 113.2(4) . . ?
C22 C18 H18 107.8 . . ?
C22 C18 C19 110.2(4) . . ?
C30 C31 C32 114.1(4) . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C33 C24 H24A 109.5 . . ?
C33 C24 H24B 109.5 . . ?
C33 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C27 C33 122.2(4) . . ?
C28 C27 C26 119.9(5) . . ?
C26 C27 C33 117.9(5) . . ?
C14 C13 H13A 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C28 C13 C14 112.9(4) . . ?
C28 C13 H13A 109.0 . . ?
C28 C13 H13B 109.0 . . ?
C18 C19 H19A 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C20 C19 C18 114.6(5) . . ?
C20 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C19 C20 C21 113.3(5) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C4 F26 F2 73(3) . . ?
C27 C28 C13 125.6(4) . . ?
C27 C28 H28 117.2 . . ?
C13 C28 H28 117.2 . . ?
C27 C26 H26A 109.7 . . ?
C27 C26 H26B 109.7 . . ?
C27 C26 C36 109.8(5) . . ?
H26A C26 H26B 108.2 . . ?
C36 C26 H26A 109.7 . . ?
C36 C26 H26B 109.7 . . ?
C20 C21 H21A 107.9 . . ?
C20 C21 H21B 107.9 . . ?
C20 C21 H21C 108.1 . . ?
C20 C21 H21D 108.1 . . ?
C20 C21 C1 117.6(7) . . ?
C20 C21 C2 116.6(10) . . ?
H21A C21 H21B 107.2 . . ?
H21A C21 H21C 33.8 . . ?
H21A C21 H21D 134.3 . . ?
H21B C21 H21C 75.3 . . ?
H21B C21 H21D 34.1 . . ?
H21C C21 H21D 107.3 . . ?
C1 C21 H21A 107.9 . . ?
C1 C21 H21B 107.9 . . ?
C1 C21 H21C 129.4 . . ?
C1 C21 H21D 78.5 . . ?
C1 C21 C2 31.7(7) . . ?
C2 C21 H21A 79.1 . . ?
C2 C21 H21B 130.6 . . ?
C2 C21 H21C 108.1 . . ?
C2 C21 H21D 108.1 . . ?
C33 C34 H34A 108.3 . . ?
C33 C34 H34B 108.3 . . ?
H34A C34 H34B 107.4 . . ?
C35 C34 C33 115.8(5) . . ?
C35 C34 H34A 108.3 . . ?
C35 C34 H34B 108.3 . . ?
O23 C36 C26 108.3(6) . . ?
O23 C36 H36 109.4 . . ?
O23 C36 C35 107.7(5) . . ?
C26 C36 H36 109.4 . . ?
C35 C36 C26 112.7(5) . . ?
C35 C36 H36 109.4 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C34 C35 H35A 110.0 . . ?
C34 C35 H35B 110.0 . . ?
C36 C35 C34 108.4(5) . . ?
C36 C35 H35A 110.0 . . ?
C36 C35 H35B 110.0 . . ?
H35A C35 H35B 108.4 . . ?
F32 C10 C4 106.4(12) . . ?
F32 C10 F5 99.6(10) . . ?
F32 C10 C7 112.2(11) . . ?
F5 C10 C4 106.2(11) . . ?
C7 C10 C4 124.4(10) . . ?
C7 C10 F5 104.9(11) . . ?
F26 C4 C10 114.8(13) . . ?
F26 C4 F3 116.8(14) . . ?
F26 C4 F12 94.7(11) . . ?
F26 C4 F2 61(3) . . ?
C10 C4 F2 90.4(15) . . ?
F3 C4 C10 114.0(10) . . ?
F3 C4 F12 105.2(17) . . ?
F3 C4 F2 81(3) . . ?
F12 C4 C10 108.6(13) . . ?
F12 C4 F2 155(2) . . ?
F27 C6 C7 106.8(9) . . ?
F27 C6 C9 104.4(10) . . ?
F27 C6 F31A 127(2) . . ?
F31 C6 F27 87(3) . . ?
F31 C6 C7 126.1(19) . . ?
F31 C6 C9 111.0(13) . . ?
C9 C6 C7 114.9(14) . . ?
F31A C6 C7 104.7(10) . . ?
F31A C6 C9 99.3(13) . . ?
F30 C7 C6 108.0(9) . . ?
F1 C7 F30 107.2(11) . . ?
F1 C7 C10 106.1(10) . . ?
F1 C7 C6 101.4(11) . . ?
C10 C7 F30 105.2(12) . . ?
C10 C7 C6 127.5(9) . . ?
O23 C8 C9 113.0(10) . . ?
O29 C8 O23 128.0(8) . . ?
O29 C8 C9 118.5(10) . . ?
F28 C9 F33 110.6(15) . . ?
F28 C9 C6 108.6(12) . . ?
F28 C9 C8 110.8(9) . . ?
F33 C9 C6 104.3(9) . . ?
F33 C9 C8 111.2(11) . . ?
C6 C9 C8 111.2(13) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C3 H3A 109.6 . . ?
C1 C3 H3B 132.0 . . ?
C1 C3 H3C 82.2 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
C2 C3 C1 29.7(14) . . ?
C3A C3 H3A 90.4 . . ?
C3A C3 H3B 147.5 . . ?
C3A C3 H3C 38.2 . . ?
C3A C3 C1 57(3) . . ?
C3A C3 C2 86(4) . . ?
C21 C1 C3 103.8(14) . . ?
C21 C1 H1 111.0 . . ?
C21 C1 C5 110.7(12) . . ?
C21 C1 C11 100.2(14) . . ?
C3 C1 H1 140.4 . . ?
C3 C1 C11 80(2) . . ?
C5 C1 C3 110.4(15) . . ?
C5 C1 H1 74.4 . . ?
C5 C1 C11 36.8(14) . . ?
C11 C1 H1 111.0 . . ?
C2 C1 C21 75.0(19) . . ?
C2 C1 C3 42(2) . . ?
C2 C1 H1 167.6 . . ?
C2 C1 C5 93.3(19) . . ?
C2 C1 C11 57(2) . . ?
C2 C1 C3A 71(2) . . ?
C3A C1 C21 125.3(13) . . ?
C3A C1 C3 29.8(16) . . ?
C3A C1 H1 111.0 . . ?
C3A C1 C5 113.1(13) . . ?
C3A C1 C11 96(2) . . ?
C1 C5 H5A 84.8 . . ?
C1 C5 H5B 132.1 . . ?
C1 C5 H5C 107.8 . . ?
C1 C5 C2 27.8(7) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C5 C1 82.9(18) . . ?
C11 C5 H5A 147.0 . . ?
C11 C5 H5B 60.0 . . ?
C11 C5 H5C 103.5 . . ?
C11 C5 C2 55.2(18) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
C5 C11 C1 60.3(15) . . ?
C5 C11 H11A 134.2 . . ?
C5 C11 H11B 116.0 . . ?
C5 C11 H11C 50.2 . . ?
C5 C11 C2 89(2) . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C11 C1 28.4(10) . . ?
C2 C11 H11A 91.7 . . ?
C2 C11 H11B 96.4 . . ?
C2 C11 H11C 137.7 . . ?
C21 C2 C5 98.0(17) . . ?
C21 C2 H3D 97.3 . . ?
C3 C2 C21 134(2) . . ?
C3 C2 C5 122(2) . . ?
C3 C2 C11 111(3) . . ?
C3 C2 H3D 97.3 . . ?
C3 C2 C3A 37(2) . . ?
C1 C2 C21 73(2) . . ?
C1 C2 C3 108(3) . . ?
C1 C2 C5 58.8(18) . . ?
C1 C2 C11 95(3) . . ?
C1 C2 H3D 151.5 . . ?
C1 C2 C3A 72(2) . . ?
C5 C2 H3D 97.3 . . ?
C11 C2 C21 114(2) . . ?
C11 C2 C5 36.2(15) . . ?
C11 C2 H3D 63.7 . . ?
C3A C2 C21 125(2) . . ?
C3A C2 C5 99.4(16) . . ?
C3A C2 C11 111.1(19) . . ?
C3A C2 H3D 131.4 . . ?
F26 F2 C4 45.8(16) . . ?
C3 C3A C1 93(4) . . ?
C3 C3A C2 57(3) . . ?
C3 C3A H3AA 126.1 . . ?
C3 C3A H3AB 18.9 . . ?
C3 C3A H3AC 107.3 . . ?
C1 C3A H3AA 109.5 . . ?
C1 C3A H3AB 109.5 . . ?
C1 C3A H3AC 109.5 . . ?
C2 C3A C1 36.4(12) . . ?
C2 C3A H3AA 126.0 . . ?
C2 C3A H3AB 73.2 . . ?
C2 C3A H3AC 120.4 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C30 H30A F33 0.97 2.79 3.509(8) 131.7 1_565 yes
C1 H1 F27 0.98 2.61 3.573(16) 167.9 4_566 yes
C5 H5B F31 0.96 2.82 3.44(4) 122.7 2_574 yes
C11 H11B F5 0.96 2.58 3.25(3) 127.4 4_466 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C29 C15 C14 C32 56.3(4) . . . . ?
C29 C15 C14 C13 178.6(4) . . . . ?
C29 C15 C16 C17 -35.7(5) . . . . ?
C29 C23 C17 C16 17.6(5) . . . . ?
C29 C23 C18 C19 179.3(4) . . . . ?
C29 C23 C18 C22 -57.0(6) . . . . ?
C29 C30 C31 C32 -55.6(6) . . . . ?
C15 C29 C23 C17 -38.5(4) . . . . ?
C15 C29 C23 C18 -163.2(4) . . . . ?
C15 C29 C30 C31 57.6(5) . . . . ?
C15 C14 C32 C33 -177.2(3) . . . . ?
C15 C14 C32 C31 -47.8(5) . . . . ?
C15 C14 C13 C28 -163.9(4) . . . . ?
C15 C16 C17 C23 10.8(5) . . . . ?
C25 C29 C15 C14 61.5(5) . . . . ?
C25 C29 C15 C16 -70.1(5) . . . . ?
C25 C29 C23 C17 80.1(4) . . . . ?
C25 C29 C23 C18 -44.6(5) . . . . ?
C25 C29 C30 C31 -64.8(5) . . . . ?
C23 C29 C15 C14 178.1(3) . . . . ?
C23 C29 C15 C16 46.5(4) . . . . ?
C23 C29 C30 C31 168.5(4) . . . . ?
C23 C18 C19 C20 -163.1(4) . . . . ?
C14 C15 C16 C17 -165.0(4) . . . . ?
C14 C32 C31 C30 49.5(6) . . . . ?
C14 C13 C28 C27 12.4(7) . . . . ?
C30 C29 C15 C14 -59.8(4) . . . . ?
C30 C29 C15 C16 168.7(4) . . . . ?
C30 C29 C23 C17 -152.7(4) . . . . ?
C30 C29 C23 C18 82.6(5) . . . . ?
O23 C36 C35 C34 177.7(6) . . . . ?
O23 C8 C9 F28 -37.3(17) . . . . ?
O23 C8 C9 F33 -160.7(11) . . . . ?
O23 C8 C9 C6 83.5(12) . . . . ?
C33 C32 C31 C30 178.0(4) . . . . ?
C33 C27 C28 C13 0.4(9) . . . . ?
C33 C27 C26 C36 51.4(6) . . . . ?
C33 C34 C35 C36 -55.6(7) . . . . ?
C16 C15 C14 C32 -179.5(4) . . . . ?
C16 C15 C14 C13 -57.2(5) . . . . ?
C17 C23 C18 C19 58.8(5) . . . . ?
C17 C23 C18 C22 -177.5(5) . . . . ?
C32 C14 C13 C28 -41.2(5) . . . . ?
C32 C33 C27 C28 16.6(7) . . . . ?
C32 C33 C27 C26 -165.6(5) . . . . ?
C32 C33 C34 C35 168.7(5) . . . . ?
C18 C23 C17 C16 146.8(4) . . . . ?
C18 C19 C20 C21 175.1(5) . . . . ?
C24 C33 C32 C14 73.6(5) . . . . ?
C24 C33 C32 C31 -54.3(6) . . . . ?
C24 C33 C27 C28 -106.6(6) . . . . ?
C24 C33 C27 C26 71.1(6) . . . . ?
C24 C33 C34 C35 -67.9(6) . . . . ?
C27 C33 C32 C14 -46.6(5) . . . . ?
C27 C33 C32 C31 -174.5(4) . . . . ?
C27 C33 C34 C35 48.7(6) . . . . ?
C27 C26 C36 O23 -175.0(5) . . . . ?
C27 C26 C36 C35 -56.0(6) . . . . ?
C13 C14 C32 C33 60.0(5) . . . . ?
C13 C14 C32 C31 -170.6(4) . . . . ?
C19 C20 C21 C1 -159.6(7) . . . . ?
C19 C20 C21 C2 164.6(11) . . . . ?
C20 C21 C1 C3 -66.0(17) . . . . ?
C20 C21 C1 C5 175.5(10) . . . . ?
C20 C21 C1 C11 -147.8(16) . . . . ?
C20 C21 C1 C2 -97(2) . . . . ?
C20 C21 C1 C3A -43(2) . . . . ?
C20 C21 C2 C3 0(4) . . . . ?
C20 C21 C2 C1 100(2) . . . . ?
C20 C21 C2 C5 154.1(10) . . . . ?
C20 C21 C2 C11 -171.8(19) . . . . ?
C20 C21 C2 C3A 47(3) . . . . ?
C28 C27 C26 C36 -130.8(6) . . . . ?
F27 C6 C7 F30 177.7(13) . . . . ?
F27 C6 C7 F1 -69.7(14) . . . . ?
F27 C6 C7 C10 51(2) . . . . ?
F27 C6 C9 F28 -173.9(12) . . . . ?
F27 C6 C9 F33 -55.9(15) . . . . ?
F27 C6 C9 C8 64.0(14) . . . . ?
O29 C8 C9 F28 135.0(14) . . . . ?
O29 C8 C9 F33 11.6(17) . . . . ?
O29 C8 C9 C6 -104.1(14) . . . . ?
C26 C27 C28 C13 -177.3(5) . . . . ?
C26 C36 C35 C34 58.3(7) . . . . ?
C21 C1 C5 C11 79(2) . . . . ?
C21 C1 C5 C2 75(2) . . . . ?
C21 C1 C11 C5 -111(2) . . . . ?
C21 C1 C11 C2 64(2) . . . . ?
C21 C1 C2 C3 132(2) . . . . ?
C21 C1 C2 C5 -110.6(11) . . . . ?
C21 C1 C2 C11 -113(2) . . . . ?
C21 C1 C2 C3A 136.2(13) . . . . ?
C21 C1 C3A C3 -50(4) . . . . ?
C21 C1 C3A C2 -55(2) . . . . ?
C21 C2 C3A C3 -120(4) . . . . ?
C21 C2 C3A C1 54(2) . . . . ?
C34 C33 C32 C14 -164.9(4) . . . . ?
C34 C33 C32 C31 67.1(5) . . . . ?
C34 C33 C27 C28 135.6(5) . . . . ?
C34 C33 C27 C26 -46.6(6) . . . . ?
C36 O23 C8 O29 -4.9(17) . . . . ?
C36 O23 C8 C9 166.5(9) . . . . ?
F31 C6 C7 F30 -83(3) . . . . ?
F31 C6 C7 F1 29(3) . . . . ?
F31 C6 C7 C10 150(3) . . . . ?
F31 C6 C9 F28 94(3) . . . . ?
F31 C6 C9 F33 -148(3) . . . . ?
F31 C6 C9 C8 -29(3) . . . . ?
C22 C18 C19 C20 71.4(7) . . . . ?
F32 C10 C4 F26 -165.4(15) . . . . ?
F32 C10 C4 F3 56(2) . . . . ?
F32 C10 C4 F12 -60.9(16) . . . . ?
F32 C10 C4 F2 136(3) . . . . ?
F32 C10 C7 F30 -163.4(10) . . . . ?
F32 C10 C7 F1 83.2(13) . . . . ?
F32 C10 C7 C6 -36(2) . . . . ?
C10 C4 F2 F26 118.3(13) . . . . ?
F3 C4 F2 F26 -127.4(13) . . . . ?
C4 C10 C7 F30 66.0(19) . . . . ?
C4 C10 C7 F1 -47(2) . . . . ?
C4 C10 C7 C6 -166.2(15) . . . . ?
F5 C10 C4 F26 89.1(16) . . . . ?
F5 C10 C4 F3 -49(2) . . . . ?
F5 C10 C4 F12 -166.4(13) . . . . ?
F5 C10 C4 F2 31(3) . . . . ?
F5 C10 C7 F30 -56.2(12) . . . . ?
F5 C10 C7 F1 -169.6(11) . . . . ?
F5 C10 C7 C6 71.7(18) . . . . ?
C7 C10 C4 F26 -33(3) . . . . ?
C7 C10 C4 F3 -171.1(17) . . . . ?
C7 C10 C4 F12 72(2) . . . . ?
C7 C10 C4 F2 -91(3) . . . . ?
C7 C6 C9 F28 -57.2(14) . . . . ?
C7 C6 C9 F33 60.7(14) . . . . ?
C7 C6 C9 C8 -179.4(9) . . . . ?
C8 O23 C36 C26 -91.1(9) . . . . ?
C8 O23 C36 C35 146.7(8) . . . . ?
C9 C6 C7 F30 62.5(14) . . . . ?
C9 C6 C7 F1 175.1(11) . . . . ?
C9 C6 C7 C10 -64.2(19) . . . . ?
F12 C4 F2 F26 -21(7) . . . . ?
C3 C1 C5 C11 -35(3) . . . . ?
C3 C1 C5 C2 -39.2(18) . . . . ?
C3 C1 C11 C5 146(3) . . . . ?
C3 C1 C11 C2 -38(2) . . . . ?
C3 C1 C2 C21 -132(2) . . . . ?
C3 C1 C2 C5 117(2) . . . . ?
C3 C1 C2 C11 115(3) . . . . ?
C3 C1 C2 C3A 4(3) . . . . ?
C3 C1 C3A C2 -5(4) . . . . ?
C3 C2 C3A C1 174(4) . . . . ?
C1 C21 C2 C3 -100(4) . . . . ?
C1 C21 C2 C5 54.0(19) . . . . ?
C1 C21 C2 C11 88(3) . . . . ?
C1 C21 C2 C3A -53(2) . . . . ?
C1 C3 C2 C21 84(4) . . . . ?
C1 C3 C2 C5 -64(2) . . . . ?
C1 C3 C2 C11 -103(3) . . . . ?
C1 C3 C2 C3A -6(4) . . . . ?
C1 C3 C3A C2 4(3) . . . . ?
C1 C5 C11 C2 -2.1(18) . . . . ?
C1 C5 C2 C21 -65(2) . . . . ?
C1 C5 C2 C3 93(3) . . . . ?
C1 C5 C2 C11 175(4) . . . . ?
C1 C5 C2 C3A 62(2) . . . . ?
C1 C11 C2 C21 -74(3) . . . . ?
C1 C11 C2 C3 112(3) . . . . ?
C1 C11 C2 C5 -4(3) . . . . ?
C1 C11 C2 C3A 73(2) . . . . ?
C1 C2 C3A C3 -174(4) . . . . ?
C5 C1 C11 C2 176(4) . . . . ?
C5 C1 C2 C21 110.6(11) . . . . ?
C5 C1 C2 C3 -117(2) . . . . ?
C5 C1 C2 C11 -3(2) . . . . ?
C5 C1 C2 C3A -113.3(14) . . . . ?
C5 C1 C3A C3 91(4) . . . . ?
C5 C1 C3A C2 86(2) . . . . ?
C5 C11 C2 C21 -70(3) . . . . ?
C5 C11 C2 C3 116(3) . . . . ?
C5 C11 C2 C1 4(3) . . . . ?
C5 C11 C2 C3A 77(4) . . . . ?
C5 C2 C3A C3 134(4) . . . . ?
C5 C2 C3A C1 -52.8(16) . . . . ?
C11 C1 C5 C2 -4(3) . . . . ?
C11 C1 C2 C21 113(2) . . . . ?
C11 C1 C2 C3 -115(3) . . . . ?
C11 C1 C2 C5 3(2) . . . . ?
C11 C1 C2 C3A -111(2) . . . . ?
C11 C1 C3A C3 57(4) . . . . ?
C11 C1 C3A C2 51.9(18) . . . . ?
C11 C5 C2 C21 120(3) . . . . ?
C11 C5 C2 C3 -82(4) . . . . ?
C11 C5 C2 C1 -175(4) . . . . ?
C11 C5 C2 C3A -113(4) . . . . ?
C11 C2 C3A C3 98(4) . . . . ?
C11 C2 C3A C1 -88(3) . . . . ?
C2 C21 C1 C3 31(2) . . . . ?
C2 C21 C1 C5 -88(2) . . . . ?
C2 C21 C1 C11 -51(2) . . . . ?
C2 C21 C1 C3A 54(2) . . . . ?
C2 C3 C1 C21 -48(2) . . . . ?
C2 C3 C1 C5 71(3) . . . . ?
C2 C3 C1 C11 51(2) . . . . ?
C2 C3 C1 C3A 172(5) . . . . ?
C2 C3 C3A C1 -4(3) . . . . ?
C2 C1 C5 C11 4(3) . . . . ?
C2 C1 C11 C5 -176(4) . . . . ?
C2 C1 C3A C3 5(4) . . . . ?
C2 C5 C11 C1 2.1(18) . . . . ?
F2 F26 C4 C10 -76(2) . . . . ?
F2 F26 C4 F3 61(2) . . . . ?
F2 F26 C4 F12 171(2) . . . . ?
C3A C3 C1 C21 140(3) . . . . ?
C3A C3 C1 C5 -101(4) . . . . ?
C3A C3 C1 C11 -122(4) . . . . ?
C3A C3 C1 C2 -172(5) . . . . ?
C3A C3 C2 C21 91(5) . . . . ?
C3A C3 C2 C1 6(4) . . . . ?
C3A C3 C2 C5 -58(4) . . . . ?
C3A C3 C2 C11 -97(4) . . . . ?
C3A C1 C5 C11 -68(3) . . . . ?
C3A C1 C5 C2 -71(2) . . . . ?
C3A C1 C11 C5 121(3) . . . . ?
C3A C1 C11 C2 -63(2) . . . . ?
C3A C1 C2 C21 -136.2(13) . . . . ?
C3A C1 C2 C3 -4(3) . . . . ?
C3A C1 C2 C5 113.3(14) . . . . ?
C3A C1 C2 C11 111(2) . . . . ?
F31A C6 C7 F30 -45(2) . . . . ?
F31A C6 C7 F1 67.3(19) . . . . ?
F31A C6 C7 C10 -172(2) . . . . ?
F31A C6 C9 F28 53.9(17) . . . . ?
F31A C6 C9 F33 171.8(16) . . . . ?
F31A C6 C9 C8 -68.3(17) . . . . ?

_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 1.139
_oxdiff_exptl_absorpt_empirical_full_min 0.843
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: EA'
####################################################################### 
# 
# 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_jhh-qfgs-173k_auto
_database_code_depnum_ccdc_archive 'CCDC 2322855'
loop_
_audit_author_name
_audit_author_address
'Huan-Huan Jiang'
;Southeast University
China
;
_audit_update_record             
;
2024-01-01 deposited with the CCDC.	2024-03-19 downloaded from the CCDC.
;
_audit_creation_date             2023-05-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H45 F13 O2'
_chemical_formula_sum            'C34 H45 F13 O2'
_chemical_formula_weight         732.70
_chemical_absolute_configuration syn
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H 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 0.0181 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'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.3455(3)
_cell_length_b                   8.8735(2)
_cell_length_c                   14.4040(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.499(2)
_cell_angle_gamma                90
_cell_volume                     1705.68(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12802
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      75.8210
_cell_measurement_theta_min      3.0170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19052
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.245
_diffrn_reflns_theta_min         3.068
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -100.00 -28.00   0.50    0.50    -- -102.00  76.00-174.00  144
  2  ω    -63.00 -28.00   0.50    0.50    -- -102.00  61.00   0.00   70
  3  ω    -60.00 -34.00   0.50    0.20    --  -45.15 -76.00  58.00   52
  4  ω     -9.00  16.00   0.50    0.20    --  -45.15  19.00 150.00   50
  5  ω    -20.00   5.00   0.50    0.20    --  -45.15  37.00   0.00   50
  6  ω    -48.00  -7.00   0.50    0.20    --  -45.15  76.00-174.00   82
  7  ω    -24.00  32.00   0.50    0.20    --  -45.15  19.00-180.00  112
  8  ω     39.00  98.00   0.50    0.50    --  108.29 -94.00-120.00  118
  9  ω     39.00  65.00   0.50    0.50    --  108.29-125.00 150.00   52
 10  ω    -11.00  67.00   0.50    0.20    --   45.15 -76.00  58.00  156
 11  ω    -11.00  27.00   0.50    0.20    --   45.15 -19.00  30.00   76
 12  ω    -32.00  24.00   0.50    0.20    --   45.15 -19.00 -90.00  112
 13  ω     37.00  62.00   0.50    0.50    --  108.29 -61.00-180.00   50
 14  ω     38.00  63.00   0.50    0.50    --  108.29 -61.00 -60.00   50
 15  ω     43.00  69.00   0.50    0.50    --  108.29 -61.00 -90.00   52
 16  ω     68.00  94.00   0.50    0.50    --  108.29 -76.00  58.00   52
 17  ω     81.00 106.00   0.50    0.50    --  108.29 -77.00 150.00   50
 18  ω     35.00 106.00   0.50    0.50    --  108.29 -77.00 120.00  142
 19  ω     39.00  70.00   0.50    0.50    --  108.29 -61.00  60.00   62
 20  ω     43.00  73.00   0.50    0.50    --  108.29 -61.00  30.00   60
 21  ω    104.00 130.00   0.50    0.50    --  108.29  45.00 -90.00   52
 22  ω     91.00 130.00   0.50    0.50    --  108.29  77.00 -90.00   78
 23  ω    105.00 151.00   0.50    0.50    --  108.29  77.00-120.00   92
 24  ω    139.00 175.00   0.50    0.50    --  108.29  77.00 -90.00   72
 25  ω     89.00 177.00   0.50    0.50    --  108.29  76.00-174.00  176
 26  ω     21.00 119.00   0.50    0.20    --   45.15  76.00-174.00  196
 27  ω   -174.00 -82.00   0.50    0.50    -- -102.00 -15.00 -60.00  184
 28  ω   -175.00 -82.00   0.50    0.50    -- -102.00 -61.00  30.00  186
 29  ω   -155.00-125.00   0.50    0.50    -- -102.00 -76.00  58.00   60
 30  ω   -174.00-144.00   0.50    0.50    -- -102.00 -61.00  90.00   60
 31  ω   -174.00-137.00   0.50    0.50    -- -102.00 -61.00 120.00   74
 32  ω   -160.00 -82.00   0.50    0.50    -- -102.00 -61.00 150.00  156
 33  ω   -128.00 -82.00   0.50    0.50    -- -102.00 -61.00 120.00   92
 34  ω   -118.00 -82.00   0.50    0.50    -- -102.00 -61.00  90.00   72
 35  ω   -170.00-123.00   0.50    0.50    -- -102.00 -30.00  90.00   94
 36  ω   -116.00 -88.00   0.50    0.50    -- -102.00 -45.00   0.00   56
 37  ω   -117.00 -90.00   0.50    0.50    -- -102.00 -30.00 -60.00   54
 38  ω   -174.00-146.00   0.50    0.50    -- -102.00 -30.00 -60.00   56
 39  ω   -171.00-137.00   0.50    0.50    -- -102.00 -45.00   0.00   68
 40  ω   -108.00 -83.00   0.50    0.50    -- -102.00 -30.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0446172000
_diffrn_orient_matrix_UB_12      0.0770670000
_diffrn_orient_matrix_UB_13      0.0868831000
_diffrn_orient_matrix_UB_21      0.0812415000
_diffrn_orient_matrix_UB_22      -0.1229677000
_diffrn_orient_matrix_UB_23      0.0062593000
_diffrn_orient_matrix_UB_31      0.0687997000
_diffrn_orient_matrix_UB_32      0.0952819000
_diffrn_orient_matrix_UB_33      -0.0620909000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.914
_reflns_number_gt                5980
_reflns_number_total             6755
_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 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 2421 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.29(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         6755
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.065
_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)+(0.0976P)²+0.0135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1367
_refine_ls_wR_factor_ref         0.1425
_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.a Ternary CH refined with riding coordinates:
 C00G(H00G), C00I(H00I), C00J(H00J), C00K(H00K), C00U(H00U), C00W(H00W),
 C013(H013)
2.b Secondary CH2 refined with riding coordinates:
 C00H(H00A,H00B), C00O(H00C,H00D), C00P(H00E,H00F), C00Q(H00H,H00L), C00S(H00M,
 H00O), C00T(H00P,H00Q), C010(H01A,H01B), C011(H01C,H01D), C016(H01E,H01F),
 C018(H01J,H01K), C01A(H01O,H01P)
2.c Aromatic/amide H refined with riding coordinates:
 C00N(H00N)
2.d Idealised Me refined as rotating group:
 C00X(H00R,H00S,H00T), C017(H01G,H01H,H01I), C019(H01L,H01M,H01N), C01C(H01Q,
 H01R,H01S), C01D(H01T,H01U,H01V)
;
_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 -0.12243(17) 0.6682(3) 0.0270(2) 0.0700(6) Uani 1 1 d . . . . .
F002 F -0.11238(15) 0.4674(4) 0.18622(13) 0.0701(6) Uani 1 1 d . . . . .
F003 F -0.0410(2) 0.3104(3) 0.09206(18) 0.0697(6) Uani 1 1 d . . . . .
F004 F -0.26619(19) 0.6174(3) -0.10456(18) 0.0707(6) Uani 1 1 d . . . . .
F005 F -0.08732(18) 0.4672(4) -0.05425(15) 0.0731(7) Uani 1 1 d . . . . .
O006 O 0.20603(17) 0.4916(3) 0.16090(17) 0.0551(5) Uani 1 1 d . . . . .
F007 F -0.2424(2) 0.3236(3) 0.0532(2) 0.0783(8) Uani 1 1 d . . . . .
F008 F -0.28253(17) 0.5508(4) 0.09433(15) 0.0732(7) Uani 1 1 d . . . . .
F5 F 0.07902(17) 0.5604(4) 0.0359(2) 0.0863(9) Uani 1 1 d . . . . .
F00A F -0.2707(2) 0.3737(3) -0.12079(17) 0.0777(7) Uani 1 1 d . . . . .
F6 F 0.0235(2) 0.6758(3) 0.1566(3) 0.0917(9) Uani 1 1 d . . . . .
F00C F -0.4405(2) 0.6091(3) -0.0114(2) 0.0815(8) Uani 1 1 d . . . . .
F00D F -0.4486(2) 0.4930(4) -0.14021(18) 0.0852(8) Uani 1 1 d . . . . .
F00E F -0.4401(2) 0.3692(4) -0.0126(2) 0.0852(8) Uani 1 1 d . . . . .
O00F O 0.0883(2) 0.3834(4) 0.2506(2) 0.0742(8) Uani 1 1 d . . . . .
C00G C 0.6564(2) 0.4930(3) 0.5307(2) 0.0439(6) Uani 1 1 d . . . . .
H00G H 0.649296 0.381283 0.536950 0.053 Uiso 1 1 calc R U . . .
C00H C 0.3819(2) 0.4466(4) 0.1659(2) 0.0505(7) Uani 1 1 d . . . . .
H00A H 0.390647 0.546281 0.136257 0.061 Uiso 1 1 calc R U . . .
H00B H 0.376418 0.369582 0.116390 0.061 Uiso 1 1 calc R U . . .
C00I C 0.5713(2) 0.4676(3) 0.3751(2) 0.0436(6) Uani 1 1 d . . . . .
H00I H 0.556973 0.358598 0.386540 0.052 Uiso 1 1 calc R U . . .
C00J C 0.8293(2) 0.4643(3) 0.5684(2) 0.0454(6) Uani 1 1 d . . . . .
H00J H 0.827316 0.351677 0.567341 0.055 Uiso 1 1 calc R U . . .
C00K C 0.5687(2) 0.5455(3) 0.4708(2) 0.0429(6) Uani 1 1 d . . . . .
H00K H 0.574583 0.656752 0.461364 0.051 Uiso 1 1 calc R U . . .
C00L C 0.4868(2) 0.5254(3) 0.3093(2) 0.0429(6) Uani 1 1 d . . . . .
C00M C 0.3878(2) 0.5358(3) 0.3620(2) 0.0462(6) Uani 1 1 d . . . . .
C00N C 0.3814(2) 0.5279(4) 0.4538(2) 0.0499(7) Uani 1 1 d . . . . .
H00N H 0.316555 0.532379 0.480283 0.060 Uiso 1 1 calc R U . . .
C00O C 0.6771(2) 0.4747(4) 0.3318(2) 0.0502(7) Uani 1 1 d . . . . .
H00C H 0.678401 0.407404 0.277051 0.060 Uiso 1 1 calc R U . . .
H00D H 0.689166 0.578712 0.309708 0.060 Uiso 1 1 calc R U . . .
C00P C 0.7740(3) 0.5168(4) 0.6578(2) 0.0523(7) Uani 1 1 d . . . . .
H00E H 0.774579 0.435465 0.704821 0.063 Uiso 1 1 calc R U . . .
H00F H 0.807556 0.606480 0.684609 0.063 Uiso 1 1 calc R U . . .
C00Q C 0.4689(2) 0.5124(4) 0.5182(2) 0.0495(7) Uani 1 1 d . . . . .
H00H H 0.470367 0.408594 0.543326 0.059 Uiso 1 1 calc R U . . .
H00L H 0.460474 0.582581 0.570947 0.059 Uiso 1 1 calc R U . . .
C00R C 0.7604(2) 0.5210(3) 0.4883(2) 0.0426(6) Uani 1 1 d . . . . .
C00S C 0.4723(2) 0.4118(4) 0.2287(2) 0.0471(6) Uani 1 1 d . . . . .
H00M H 0.533573 0.411227 0.190489 0.057 Uiso 1 1 calc R U . . .
H00O H 0.464097 0.309597 0.255142 0.057 Uiso 1 1 calc R U . . .
C00T C 0.6657(3) 0.5553(4) 0.6291(2) 0.0516(7) Uani 1 1 d . . . . .
H00P H 0.617092 0.506304 0.671004 0.062 Uiso 1 1 calc R U . . .
H00Q H 0.654429 0.665541 0.630019 0.062 Uiso 1 1 calc R U . . .
C00U C 0.2881(2) 0.4464(4) 0.2237(2) 0.0491(7) Uani 1 1 d . . . . .
H00U H 0.275392 0.343014 0.248643 0.059 Uiso 1 1 calc R U . . .
C00V C 0.1151(3) 0.4585(4) 0.1859(3) 0.0560(8) Uani 1 1 d . . . . .
C00W C 0.9408(2) 0.5116(4) 0.5699(2) 0.0481(7) Uani 1 1 d . . . . .
H00W H 0.943016 0.623671 0.576936 0.058 Uiso 1 1 calc R U . . .
C00X C 0.7791(2) 0.6896(4) 0.4708(2) 0.0486(7) Uani 1 1 d . . . . .
H00R H 0.724590 0.730603 0.432463 0.073 Uiso 1 1 calc R U . . .
H00S H 0.842902 0.702353 0.438521 0.073 Uiso 1 1 calc R U . . .
H00T H 0.781801 0.743170 0.530262 0.073 Uiso 1 1 calc R U . . .
C00Y C -0.2369(3) 0.4680(4) 0.0293(2) 0.0524(7) Uani 1 1 d . . . . .
C00Z C -0.0601(3) 0.4555(4) 0.1075(2) 0.0523(7) Uani 1 1 d . . . . .
C010 C 0.2948(3) 0.5596(4) 0.3034(3) 0.0528(7) Uani 1 1 d . . . . .
H01A H 0.295391 0.663088 0.277706 0.063 Uiso 1 1 calc R U . . .
H01B H 0.234887 0.549477 0.342923 0.063 Uiso 1 1 calc R U . . .
C011 C 0.7628(3) 0.4299(4) 0.3977(2) 0.0498(7) Uani 1 1 d . . . . .
H01C H 0.827666 0.446820 0.366498 0.060 Uiso 1 1 calc R U . . .
H01D H 0.757560 0.321164 0.412292 0.060 Uiso 1 1 calc R U . . .
C012 C -0.2939(3) 0.4880(4) -0.0633(2) 0.0546(8) Uani 1 1 d . . . . .
C013 C 1.2382(2) 0.5364(4) 0.7983(2) 0.0518(7) Uani 1 1 d . . . . .
H013 H 1.217033 0.642115 0.812148 0.062 Uiso 1 1 calc R U . . .
C014 C -0.1253(3) 0.5166(4) 0.0256(2) 0.0535(8) Uani 1 1 d . . . . .
C015 C -0.4089(3) 0.4898(5) -0.0568(3) 0.0616(9) Uani 1 1 d . . . . .
C016 C 1.1468(3) 0.4508(5) 0.7641(2) 0.0562(8) Uani 1 1 d . . . . .
H01E H 1.097711 0.445625 0.815166 0.067 Uiso 1 1 calc R U . . .
H01F H 1.167174 0.346258 0.749368 0.067 Uiso 1 1 calc R U . . .
C017 C 1.3201(3) 0.5430(5) 0.7251(3) 0.0598(8) Uani 1 1 d . . . . .
H01G H 1.337752 0.440488 0.706029 0.090 Uiso 1 1 calc R U . . .
H01H H 1.379466 0.593050 0.751279 0.090 Uiso 1 1 calc R U . . .
H01I H 1.295779 0.599847 0.671137 0.090 Uiso 1 1 calc R U . . .
C018 C 1.0951(3) 0.5181(4) 0.6790(3) 0.0557(8) Uani 1 1 d . . . . .
H01J H 1.140299 0.508897 0.625156 0.067 Uiso 1 1 calc R U . . .
H01K H 1.083413 0.626761 0.690042 0.067 Uiso 1 1 calc R U . . .
C019 C 0.9963(3) 0.4719(5) 0.4808(2) 0.0621(9) Uani 1 1 d . . . . .
H01L H 0.989144 0.363921 0.468247 0.093 Uiso 1 1 calc R U . . .
H01M H 1.067448 0.496866 0.488197 0.093 Uiso 1 1 calc R U . . .
H01N H 0.967847 0.529620 0.428899 0.093 Uiso 1 1 calc R U . . .
C01A C 0.9950(3) 0.4430(4) 0.6548(2) 0.0522(7) Uani 1 1 d . . . . .
H01O H 0.950472 0.450398 0.709219 0.063 Uiso 1 1 calc R U . . .
H01P H 1.007067 0.334675 0.642784 0.063 Uiso 1 1 calc R U . . .
C01B C 0.0409(3) 0.5394(5) 0.1203(3) 0.0613(9) Uani 1 1 d . . . . .
C01C C 0.5112(3) 0.6826(4) 0.2694(2) 0.0515(7) Uani 1 1 d . . . . .
H01Q H 0.529908 0.750750 0.320194 0.077 Uiso 1 1 calc R U . . .
H01R H 0.452138 0.722500 0.236804 0.077 Uiso 1 1 calc R U . . .
H01S H 0.566978 0.674223 0.225931 0.077 Uiso 1 1 calc R U . . .
C01D C 1.2808(3) 0.4687(6) 0.8873(3) 0.0698(10) Uani 1 1 d . . . . .
H01T H 1.228354 0.464742 0.934442 0.105 Uiso 1 1 calc R U . . .
H01U H 1.336443 0.531149 0.909980 0.105 Uiso 1 1 calc R U . . .
H01V H 1.305134 0.366493 0.874893 0.105 Uiso 1 1 calc R U . . .


_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 C014 1.346(5) . ?
F002 C00Z 1.340(4) . ?
F003 C00Z 1.332(4) . ?
F004 C012 1.346(4) . ?
F005 C014 1.335(4) . ?
O006 C00U 1.471(4) . ?
O006 C00V 1.303(4) . ?
F007 C00Y 1.330(4) . ?
F008 C00Y 1.341(4) . ?
F5 C01B 1.335(5) . ?
F00A C012 1.346(4) . ?
F6 C01B 1.339(5) . ?
F00C C015 1.316(5) . ?
F00D C015 1.309(5) . ?
F00E C015 1.315(5) . ?
O00F C00V 1.203(5) . ?
C00G H00G 1.0000 . ?
C00G C00K 1.520(5) . ?
C00G C00R 1.542(4) . ?
C00G C00T 1.526(4) . ?
C00H H00A 0.9900 . ?
C00H H00B 0.9900 . ?
C00H C00S 1.532(5) . ?
C00H C00U 1.510(4) . ?
C00I H00I 1.0000 . ?
C00I C00K 1.542(4) . ?
C00I C00L 1.554(5) . ?
C00I C00O 1.550(4) . ?
C00J H00J 1.0000 . ?
C00J C00P 1.561(4) . ?
C00J C00R 1.552(5) . ?
C00J C00W 1.545(5) . ?
C00K H00K 1.0000 . ?
C00K C00Q 1.531(4) . ?
C00L C00M 1.532(4) . ?
C00L C00S 1.548(4) . ?
C00L C01C 1.544(4) . ?
C00M C00N 1.327(5) . ?
C00M C010 1.509(5) . ?
C00N H00N 0.9500 . ?
C00N C00Q 1.491(5) . ?
C00O H00C 0.9900 . ?
C00O H00D 0.9900 . ?
C00O C011 1.532(5) . ?
C00P H00E 0.9900 . ?
C00P H00F 0.9900 . ?
C00P C00T 1.538(5) . ?
C00Q H00H 0.9900 . ?
C00Q H00L 0.9900 . ?
C00R C00X 1.537(4) . ?
C00R C011 1.536(4) . ?
C00S H00M 0.9900 . ?
C00S H00O 0.9900 . ?
C00T H00P 0.9900 . ?
C00T H00Q 0.9900 . ?
C00U H00U 1.0000 . ?
C00U C010 1.527(5) . ?
C00V C01B 1.539(6) . ?
C00W H00W 1.0000 . ?
C00W C019 1.529(5) . ?
C00W C01A 1.541(5) . ?
C00X H00R 0.9800 . ?
C00X H00S 0.9800 . ?
C00X H00T 0.9800 . ?
C00Y C012 1.540(5) . ?
C00Y C014 1.552(5) . ?
C00Z C014 1.558(5) . ?
C00Z C01B 1.550(5) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C012 C015 1.538(5) . ?
C013 H013 1.0000 . ?
C013 C016 1.516(5) . ?
C013 C017 1.526(5) . ?
C013 C01D 1.522(6) . ?
C016 H01E 0.9900 . ?
C016 H01F 0.9900 . ?
C016 C018 1.524(5) . ?
C017 H01G 0.9800 . ?
C017 H01H 0.9800 . ?
C017 H01I 0.9800 . ?
C018 H01J 0.9900 . ?
C018 H01K 0.9900 . ?
C018 C01A 1.529(5) . ?
C019 H01L 0.9800 . ?
C019 H01M 0.9800 . ?
C019 H01N 0.9800 . ?
C01A H01O 0.9900 . ?
C01A H01P 0.9900 . ?
C01C H01Q 0.9800 . ?
C01C H01R 0.9800 . ?
C01C H01S 0.9800 . ?
C01D H01T 0.9800 . ?
C01D H01U 0.9800 . ?
C01D H01V 0.9800 . ?

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
C00V O006 C00U 117.4(3) . . ?
C00K C00G H00G 106.4 . . ?
C00K C00G C00R 114.7(2) . . ?
C00K C00G C00T 118.2(3) . . ?
C00R C00G H00G 106.4 . . ?
C00T C00G H00G 106.4 . . ?
C00T C00G C00R 104.0(2) . . ?
H00A C00H H00B 108.3 . . ?
C00S C00H H00A 109.9 . . ?
C00S C00H H00B 109.9 . . ?
C00U C00H H00A 109.9 . . ?
C00U C00H H00B 109.9 . . ?
C00U C00H C00S 109.0(3) . . ?
C00K C00I H00I 106.3 . . ?
C00K C00I C00L 112.1(2) . . ?
C00K C00I C00O 111.6(2) . . ?
C00L C00I H00I 106.3 . . ?
C00O C00I H00I 106.3 . . ?
C00O C00I C00L 113.6(2) . . ?
C00P C00J H00J 107.3 . . ?
C00R C00J H00J 107.3 . . ?
C00R C00J C00P 103.6(3) . . ?
C00W C00J H00J 107.3 . . ?
C00W C00J C00P 111.6(3) . . ?
C00W C00J C00R 119.1(2) . . ?
C00G C00K C00I 110.3(2) . . ?
C00G C00K H00K 108.6 . . ?
C00G C00K C00Q 110.9(2) . . ?
C00I C00K H00K 108.6 . . ?
C00Q C00K C00I 109.8(2) . . ?
C00Q C00K H00K 108.6 . . ?
C00M C00L C00I 109.9(2) . . ?
C00M C00L C00S 108.0(2) . . ?
C00M C00L C01C 108.4(2) . . ?
C00S C00L C00I 109.1(2) . . ?
C01C C00L C00I 111.7(2) . . ?
C01C C00L C00S 109.6(3) . . ?
C00N C00M C00L 123.6(3) . . ?
C00N C00M C010 120.3(3) . . ?
C010 C00M C00L 116.1(3) . . ?
C00M C00N H00N 117.7 . . ?
C00M C00N C00Q 124.6(3) . . ?
C00Q C00N H00N 117.7 . . ?
C00I C00O H00C 108.6 . . ?
C00I C00O H00D 108.6 . . ?
H00C C00O H00D 107.6 . . ?
C011 C00O C00I 114.7(2) . . ?
C011 C00O H00C 108.6 . . ?
C011 C00O H00D 108.6 . . ?
C00J C00P H00E 110.3 . . ?
C00J C00P H00F 110.3 . . ?
H00E C00P H00F 108.5 . . ?
C00T C00P C00J 107.2(3) . . ?
C00T C00P H00E 110.3 . . ?
C00T C00P H00F 110.3 . . ?
C00K C00Q H00H 109.1 . . ?
C00K C00Q H00L 109.1 . . ?
C00N C00Q C00K 112.6(2) . . ?
C00N C00Q H00H 109.1 . . ?
C00N C00Q H00L 109.1 . . ?
H00H C00Q H00L 107.8 . . ?
C00G C00R C00J 100.6(2) . . ?
C00X C00R C00G 111.7(2) . . ?
C00X C00R C00J 110.0(3) . . ?
C011 C00R C00G 106.1(2) . . ?
C011 C00R C00J 116.4(2) . . ?
C011 C00R C00X 111.6(3) . . ?
C00H C00S C00L 113.8(3) . . ?
C00H C00S H00M 108.8 . . ?
C00H C00S H00O 108.8 . . ?
C00L C00S H00M 108.8 . . ?
C00L C00S H00O 108.8 . . ?
H00M C00S H00O 107.7 . . ?
C00G C00T C00P 103.7(3) . . ?
C00G C00T H00P 111.0 . . ?
C00G C00T H00Q 111.0 . . ?
C00P C00T H00P 111.0 . . ?
C00P C00T H00Q 111.0 . . ?
H00P C00T H00Q 109.0 . . ?
O006 C00U C00H 106.1(3) . . ?
O006 C00U H00U 110.1 . . ?
O006 C00U C010 108.7(3) . . ?
C00H C00U H00U 110.1 . . ?
C00H C00U C010 111.7(3) . . ?
C010 C00U H00U 110.1 . . ?
O006 C00V C01B 108.7(3) . . ?
O00F C00V O006 128.5(4) . . ?
O00F C00V C01B 122.7(3) . . ?
C00J C00W H00W 107.4 . . ?
C019 C00W C00J 113.5(3) . . ?
C019 C00W H00W 107.4 . . ?
C019 C00W C01A 110.3(3) . . ?
C01A C00W C00J 110.5(3) . . ?
C01A C00W H00W 107.4 . . ?
C00R C00X H00R 109.5 . . ?
C00R C00X H00S 109.5 . . ?
C00R C00X H00T 109.5 . . ?
H00R C00X H00S 109.5 . . ?
H00R C00X H00T 109.5 . . ?
H00S C00X H00T 109.5 . . ?
F007 C00Y F008 108.7(3) . . ?
F007 C00Y C012 107.9(3) . . ?
F007 C00Y C014 109.4(3) . . ?
F008 C00Y C012 108.6(3) . . ?
F008 C00Y C014 108.3(3) . . ?
C012 C00Y C014 113.9(3) . . ?
F002 C00Z C014 108.8(3) . . ?
F002 C00Z C01B 108.7(3) . . ?
F003 C00Z F002 108.6(3) . . ?
F003 C00Z C014 108.4(3) . . ?
F003 C00Z C01B 108.5(3) . . ?
C01B C00Z C014 113.8(3) . . ?
C00M C010 C00U 111.7(3) . . ?
C00M C010 H01A 109.3 . . ?
C00M C010 H01B 109.3 . . ?
C00U C010 H01A 109.3 . . ?
C00U C010 H01B 109.3 . . ?
H01A C010 H01B 107.9 . . ?
C00O C011 C00R 111.6(3) . . ?
C00O C011 H01C 109.3 . . ?
C00O C011 H01D 109.3 . . ?
C00R C011 H01C 109.3 . . ?
C00R C011 H01D 109.3 . . ?
H01C C011 H01D 108.0 . . ?
F004 C012 F00A 107.8(3) . . ?
F004 C012 C00Y 110.2(3) . . ?
F004 C012 C015 107.2(3) . . ?
F00A C012 C00Y 109.3(3) . . ?
F00A C012 C015 106.3(3) . . ?
C015 C012 C00Y 115.7(3) . . ?
C016 C013 H013 107.9 . . ?
C016 C013 C017 112.0(3) . . ?
C016 C013 C01D 111.7(3) . . ?
C017 C013 H013 107.9 . . ?
C01D C013 H013 107.9 . . ?
C01D C013 C017 109.4(3) . . ?
F001 C014 C00Y 107.7(3) . . ?
F001 C014 C00Z 108.7(3) . . ?
F005 C014 F001 109.3(3) . . ?
F005 C014 C00Y 108.1(3) . . ?
F005 C014 C00Z 108.9(3) . . ?
C00Y C014 C00Z 114.1(3) . . ?
F00C C015 C012 111.3(3) . . ?
F00D C015 F00C 108.1(4) . . ?
F00D C015 F00E 109.6(4) . . ?
F00D C015 C012 109.9(3) . . ?
F00E C015 F00C 108.0(3) . . ?
F00E C015 C012 109.9(3) . . ?
C013 C016 H01E 108.5 . . ?
C013 C016 H01F 108.5 . . ?
C013 C016 C018 115.0(3) . . ?
H01E C016 H01F 107.5 . . ?
C018 C016 H01E 108.5 . . ?
C018 C016 H01F 108.5 . . ?
C013 C017 H01G 109.5 . . ?
C013 C017 H01H 109.5 . . ?
C013 C017 H01I 109.5 . . ?
H01G C017 H01H 109.5 . . ?
H01G C017 H01I 109.5 . . ?
H01H C017 H01I 109.5 . . ?
C016 C018 H01J 108.8 . . ?
C016 C018 H01K 108.8 . . ?
C016 C018 C01A 113.6(3) . . ?
H01J C018 H01K 107.7 . . ?
C01A C018 H01J 108.8 . . ?
C01A C018 H01K 108.8 . . ?
C00W C019 H01L 109.5 . . ?
C00W C019 H01M 109.5 . . ?
C00W C019 H01N 109.5 . . ?
H01L C019 H01M 109.5 . . ?
H01L C019 H01N 109.5 . . ?
H01M C019 H01N 109.5 . . ?
C00W C01A H01O 108.7 . . ?
C00W C01A H01P 108.7 . . ?
C018 C01A C00W 114.3(3) . . ?
C018 C01A H01O 108.7 . . ?
C018 C01A H01P 108.7 . . ?
H01O C01A H01P 107.6 . . ?
F5 C01B F6 107.3(4) . . ?
F5 C01B C00V 112.1(3) . . ?
F5 C01B C00Z 107.2(3) . . ?
F6 C01B C00V 107.2(4) . . ?
F6 C01B C00Z 109.1(3) . . ?
C00V C01B C00Z 113.7(3) . . ?
C00L C01C H01Q 109.5 . . ?
C00L C01C H01R 109.5 . . ?
C00L C01C H01S 109.5 . . ?
H01Q C01C H01R 109.5 . . ?
H01Q C01C H01S 109.5 . . ?
H01R C01C H01S 109.5 . . ?
C013 C01D H01T 109.5 . . ?
C013 C01D H01U 109.5 . . ?
C013 C01D H01V 109.5 . . ?
H01T C01D H01U 109.5 . . ?
H01T C01D H01V 109.5 . . ?
H01U C01D H01V 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C00H H00B F004 0.99 2.68 3.417(4) 131.2 2_545 yes
C00H H00B F00E 0.99 3.09 3.582(5) 112.3 1_655 yes
C00O H00C F002 0.99 3.14 3.521(4) 104.6 1_655 yes
C00O H00C F008 0.99 2.97 3.533(4) 116.9 1_655 yes
C00P H00E F00A 0.99 2.65 3.489(4) 143.2 1_656 yes
C00P H00F F004 0.99 3.20 3.583(4) 104.7 1_656 yes
C00U H00U F004 1.00 2.89 3.398(4) 112.6 2_545 yes
C00U H00U O00F 1.00 2.52 2.755(4) 92.6 . yes
C010 H01B O00F 0.99 2.78 3.253(5) 110.0 . yes
C011 H01C F002 0.99 2.73 3.500(3) 135.0 1_655 yes
C013 H013 F007 1.00 2.54 3.327(4) 135.3 2_656 yes
C016 H01E F6 0.99 2.92 3.531(5) 120.8 2_646 yes
C01C H01R F00D 0.98 2.77 3.423(5) 124.3 2 yes
C01D H01T F5 0.98 2.62 3.549(5) 157.7 1_656 yes
C01D H01U F007 0.98 2.93 3.305(6) 103.7 2_656 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F002 C00Z C014 F001 78.5(4) . . . . ?
F002 C00Z C014 F005 -162.5(3) . . . . ?
F002 C00Z C014 C00Y -41.7(4) . . . . ?
F002 C00Z C01B F5 -164.0(3) . . . . ?
F002 C00Z C01B F6 -48.0(4) . . . . ?
F002 C00Z C01B C00V 71.6(4) . . . . ?
F003 C00Z C014 F001 -163.6(3) . . . . ?
F003 C00Z C014 F005 -44.6(4) . . . . ?
F003 C00Z C014 C00Y 76.2(4) . . . . ?
F003 C00Z C01B F5 78.1(4) . . . . ?
F003 C00Z C01B F6 -166.0(3) . . . . ?
F003 C00Z C01B C00V -46.4(4) . . . . ?
F004 C012 C015 F00C -57.0(4) . . . . ?
F004 C012 C015 F00D 62.6(4) . . . . ?
F004 C012 C015 F00E -176.7(3) . . . . ?
O006 C00U C010 C00M -170.5(2) . . . . ?
O006 C00V C01B F5 29.2(5) . . . . ?
O006 C00V C01B F6 -88.4(4) . . . . ?
O006 C00V C01B C00Z 151.0(3) . . . . ?
F007 C00Y C012 F004 -161.4(3) . . . . ?
F007 C00Y C012 F00A -43.1(4) . . . . ?
F007 C00Y C012 C015 76.8(4) . . . . ?
F007 C00Y C014 F001 -163.2(3) . . . . ?
F007 C00Y C014 F005 78.8(4) . . . . ?
F007 C00Y C014 C00Z -42.5(4) . . . . ?
F008 C00Y C012 F004 80.9(3) . . . . ?
F008 C00Y C012 F00A -160.8(3) . . . . ?
F008 C00Y C012 C015 -40.9(4) . . . . ?
F008 C00Y C014 F001 -44.9(4) . . . . ?
F008 C00Y C014 F005 -162.9(3) . . . . ?
F008 C00Y C014 C00Z 75.8(4) . . . . ?
F00A C012 C015 F00C -172.1(3) . . . . ?
F00A C012 C015 F00D -52.5(4) . . . . ?
F00A C012 C015 F00E 68.2(4) . . . . ?
O00F C00V C01B F5 -153.5(4) . . . . ?
O00F C00V C01B F6 89.0(5) . . . . ?
O00F C00V C01B C00Z -31.7(6) . . . . ?
C00G C00K C00Q C00N -166.4(3) . . . . ?
C00G C00R C011 C00O 57.1(3) . . . . ?
C00H C00U C010 C00M -53.7(4) . . . . ?
C00I C00K C00Q C00N -44.3(4) . . . . ?
C00I C00L C00M C00N 13.3(4) . . . . ?
C00I C00L C00M C010 -168.0(3) . . . . ?
C00I C00L C00S C00H 172.7(2) . . . . ?
C00I C00O C011 C00R -53.7(4) . . . . ?
C00J C00P C00T C00G 11.5(3) . . . . ?
C00J C00R C011 C00O 167.9(3) . . . . ?
C00J C00W C01A C018 -162.8(3) . . . . ?
C00K C00G C00R C00J 176.8(2) . . . . ?
C00K C00G C00R C00X 60.1(3) . . . . ?
C00K C00G C00R C011 -61.6(3) . . . . ?
C00K C00G C00T C00P -164.4(3) . . . . ?
C00K C00I C00L C00M -44.2(3) . . . . ?
C00K C00I C00L C00S -162.5(2) . . . . ?
C00K C00I C00L C01C 76.2(3) . . . . ?
C00K C00I C00O C011 47.6(4) . . . . ?
C00L C00I C00K C00G -176.4(2) . . . . ?
C00L C00I C00K C00Q 61.1(3) . . . . ?
C00L C00I C00O C011 175.5(3) . . . . ?
C00L C00M C00N C00Q 1.8(5) . . . . ?
C00L C00M C010 C00U 50.6(4) . . . . ?
C00M C00L C00S C00H 53.2(3) . . . . ?
C00M C00N C00Q C00K 14.3(5) . . . . ?
C00N C00M C010 C00U -130.7(3) . . . . ?
C00O C00I C00K C00G -47.7(3) . . . . ?
C00O C00I C00K C00Q -170.2(3) . . . . ?
C00O C00I C00L C00M -171.9(3) . . . . ?
C00O C00I C00L C00S 69.9(3) . . . . ?
C00O C00I C00L C01C -51.5(3) . . . . ?
C00P C00J C00R C00G -37.8(3) . . . . ?
C00P C00J C00R C00X 80.2(3) . . . . ?
C00P C00J C00R C011 -151.8(3) . . . . ?
C00P C00J C00W C019 -176.1(3) . . . . ?
C00P C00J C00W C01A 59.4(3) . . . . ?
C00R C00G C00K C00I 57.9(3) . . . . ?
C00R C00G C00K C00Q 179.7(2) . . . . ?
C00R C00G C00T C00P -35.9(3) . . . . ?
C00R C00J C00P C00T 16.7(3) . . . . ?
C00R C00J C00W C019 -55.4(4) . . . . ?
C00R C00J C00W C01A -179.9(3) . . . . ?
C00S C00H C00U O006 175.8(3) . . . . ?
C00S C00H C00U C010 57.4(4) . . . . ?
C00S C00L C00M C00N 132.3(3) . . . . ?
C00S C00L C00M C010 -49.1(3) . . . . ?
C00T C00G C00K C00I -178.8(2) . . . . ?
C00T C00G C00K C00Q -56.9(3) . . . . ?
C00T C00G C00R C00J 46.2(3) . . . . ?
C00T C00G C00R C00X -70.5(3) . . . . ?
C00T C00G C00R C011 167.8(3) . . . . ?
C00U O006 C00V O00F -7.1(6) . . . . ?
C00U O006 C00V C01B 170.0(3) . . . . ?
C00U C00H C00S C00L -59.0(3) . . . . ?
C00V O006 C00U C00H 160.5(3) . . . . ?
C00V O006 C00U C010 -79.2(4) . . . . ?
C00W C00J C00P C00T 146.1(3) . . . . ?
C00W C00J C00R C00G -162.4(3) . . . . ?
C00W C00J C00R C00X -44.5(3) . . . . ?
C00W C00J C00R C011 83.6(3) . . . . ?
C00X C00R C011 C00O -64.8(3) . . . . ?
C00Y C012 C015 F00C 66.3(4) . . . . ?
C00Y C012 C015 F00D -174.0(4) . . . . ?
C00Y C012 C015 F00E -53.4(4) . . . . ?
C010 C00M C00N C00Q -176.8(3) . . . . ?
C012 C00Y C014 F001 76.0(4) . . . . ?
C012 C00Y C014 F005 -42.0(4) . . . . ?
C012 C00Y C014 C00Z -163.3(3) . . . . ?
C013 C016 C018 C01A -171.6(3) . . . . ?
C014 C00Y C012 F004 -39.8(4) . . . . ?
C014 C00Y C012 F00A 78.5(4) . . . . ?
C014 C00Y C012 C015 -161.6(3) . . . . ?
C014 C00Z C01B F5 -42.6(4) . . . . ?
C014 C00Z C01B F6 73.3(4) . . . . ?
C014 C00Z C01B C00V -167.1(3) . . . . ?
C016 C018 C01A C00W 178.9(3) . . . . ?
C017 C013 C016 C018 -61.1(4) . . . . ?
C019 C00W C01A C018 70.9(4) . . . . ?
C01B C00Z C014 F001 -42.8(4) . . . . ?
C01B C00Z C014 F005 76.2(4) . . . . ?
C01B C00Z C014 C00Y -163.0(3) . . . . ?
C01C C00L C00M C00N -109.1(3) . . . . ?
C01C C00L C00M C010 69.5(3) . . . . ?
C01C C00L C00S C00H -64.7(3) . . . . ?
C01D C013 C016 C018 175.9(3) . . . . ?

_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 1.806
_oxdiff_exptl_absorpt_empirical_full_min 0.524
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: EA'
