# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

####################################################################### 
# 
# 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_mo_TW_S164_BLU_D1_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 1903676'
loop_
_audit_author_name
_audit_author_address
'Ania Sergeenko'
; Department of Chemistry at Simon Fraser University
Canada
;
_audit_update_record             
;
2019-03-17 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H42 F4 O7'
_chemical_formula_weight         770.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.1446(14)
_cell_length_b                   24.455(2)
_cell_length_c                   20.982(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.450(3)
_cell_angle_gamma                90
_cell_volume                     7756.9(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6393
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      26.35
_exptl_crystal_description       block
_exptl_crystal_colour            red-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             3232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.142
_exptl_absorpt_coefficient_mu    0.101
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_source                   ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27571
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.584
_diffrn_reflns_theta_max         25.383
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7123
_reflns_number_gt                5517
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0653P)²+10.2543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7123
_refine_ls_number_parameters     515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.48007(11) 0.36326(7) 0.62767(7) 0.0430(4) Uani 1 1 d . . . . .
F1 F 0.52471(12) 0.25319(6) 0.66016(7) 0.0608(4) Uani 1 1 d . . . . .
C1 C 0.52453(17) 0.24037(9) 0.54685(11) 0.0407(6) Uani 1 1 d . . . . .
O2 O 0.53062(10) 0.27529(6) 0.32104(7) 0.0379(4) Uani 1 1 d . . . . .
F2 F 0.39794(11) 0.25066(6) 0.60622(8) 0.0614(4) Uani 1 1 d . . . . .
C2 C 0.48381(16) 0.26644(10) 0.60379(10) 0.0397(5) Uani 1 1 d . . . . .
F3 F 0.61121(11) 0.22844(7) 0.56383(7) 0.0620(5) Uani 1 1 d . . . . .
O3 O 0.42532(9) 0.46406(6) 0.44709(7) 0.0314(3) Uani 1 1 d . . . . .
C3 C 0.48447(14) 0.32745(9) 0.58873(10) 0.0324(5) Uani 1 1 d . . . . .
C4 C 0.49111(13) 0.33159(8) 0.51857(9) 0.0288(4) Uani 1 1 d . . . . .
F4 F 0.48623(14) 0.19286(6) 0.52924(8) 0.0745(6) Uani 1 1 d . . . . .
O4 O 0.81287(10) 0.15841(7) 0.42233(8) 0.0420(4) Uani 1 1 d . . . . .
O5 O 0.80472(12) 0.17662(8) 0.29621(8) 0.0516(5) Uani 1 1 d . . . . .
C5 C 0.51500(13) 0.28251(8) 0.49441(9) 0.0271(4) Uani 1 1 d . . . . .
C8 C 0.60476(15) 0.24603(9) 0.34085(10) 0.0332(5) Uani 1 1 d . . . . .
C7 C 0.60932(14) 0.23921(8) 0.40663(10) 0.0294(4) Uani 1 1 d . . . . .
O7 O 0.66759(11) 0.49762(6) 0.30834(7) 0.0384(4) Uani 1 1 d . . . . .
C6 C 0.53332(13) 0.26899(8) 0.42875(9) 0.0274(4) Uani 1 1 d . . . . .
O6 O 0.74287(10) 0.41118(6) 0.35226(8) 0.0414(4) Uani 1 1 d . . . . .
C9 C 0.48790(14) 0.28820(8) 0.37489(10) 0.0309(5) Uani 1 1 d . . . . .
C15 C 0.33185(14) 0.30681(9) 0.39755(11) 0.0352(5) Uani 1 1 d . . . . .
H15 H 0.333842 0.277420 0.427214 0.042 Uiso 1 1 calc R U . . .
C10 C 0.40533(14) 0.31816(9) 0.36326(10) 0.0316(5) Uani 1 1 d . . . . .
C11 C 0.39863(15) 0.35979(10) 0.31779(11) 0.0385(5) Uani 1 1 d . . . . .
H11 H 0.446991 0.367051 0.292245 0.046 Uiso 1 1 calc R U . . .
C12 C 0.32259(15) 0.39043(10) 0.30961(11) 0.0390(5) Uani 1 1 d . . . . .
H12 H 0.319489 0.418650 0.278441 0.047 Uiso 1 1 calc R U . . .
C13 C 0.24993(14) 0.38106(9) 0.34597(10) 0.0331(5) Uani 1 1 d . . . . .
C17 C 0.1028(2) 0.40841(13) 0.38853(16) 0.0668(9) Uani 1 1 d . . . . .
H17A H 0.055187 0.435503 0.384031 0.100 Uiso 1 1 calc R U . . .
H17B H 0.133102 0.411707 0.430967 0.100 Uiso 1 1 calc R U . . .
H17C H 0.077878 0.371601 0.383301 0.100 Uiso 1 1 calc R U . . .
C019 C 0.16814(15) 0.41833(10) 0.33808(11) 0.0407(5) Uani 1 1 d . . . . .
C19 C 0.68060(14) 0.20883(9) 0.43402(10) 0.0322(5) Uani 1 1 d . . . . .
H19 H 0.686456 0.202983 0.478835 0.039 Uiso 1 1 calc R U . . .
C16 C 0.1993(2) 0.47851(12) 0.34464(18) 0.0687(9) Uani 1 1 d . . . . .
H16A H 0.240658 0.486604 0.311731 0.103 Uiso 1 1 calc R U . . .
H16B H 0.228899 0.484105 0.386963 0.103 Uiso 1 1 calc R U . . .
H16C H 0.148033 0.502906 0.339375 0.103 Uiso 1 1 calc R U . . .
C20 C 0.74181(14) 0.18768(9) 0.39486(11) 0.0349(5) Uani 1 1 d . . . . .
C21 C 0.73683(16) 0.19754(9) 0.32828(11) 0.0389(5) Uani 1 1 d . . . . .
C22 C 0.66685(16) 0.22702(10) 0.30028(11) 0.0405(5) Uani 1 1 d . . . . .
H22 H 0.661624 0.233861 0.255642 0.049 Uiso 1 1 calc R U . . .
C23 C 0.80723(19) 0.10116(10) 0.40959(14) 0.0535(7) Uani 1 1 d . . . . .
H23A H 0.804037 0.095071 0.363345 0.080 Uiso 1 1 calc R U . . .
H23B H 0.754083 0.086278 0.427635 0.080 Uiso 1 1 calc R U . . .
H23C H 0.859705 0.082812 0.429043 0.080 Uiso 1 1 calc R U . . .
C24 C 0.8169(2) 0.19753(13) 0.23419(13) 0.0586(8) Uani 1 1 d . . . . .
H24A H 0.872205 0.183244 0.218834 0.088 Uiso 1 1 calc R U . . .
H24B H 0.819596 0.237549 0.235904 0.088 Uiso 1 1 calc R U . . .
H24C H 0.767234 0.186236 0.205041 0.088 Uiso 1 1 calc R U . . .
C25 C 0.48023(13) 0.38351(8) 0.48471(9) 0.0281(4) Uani 1 1 d . . . . .
C26 C 0.54083(13) 0.40585(8) 0.44071(9) 0.0281(4) Uani 1 1 d . . . . .
C27 C 0.50412(13) 0.45454(8) 0.41903(10) 0.0285(4) Uani 1 1 d . . . . .
C28 C 0.41176(13) 0.41989(8) 0.48635(10) 0.0285(4) Uani 1 1 d . . . . .
C29 C 0.32880(14) 0.41977(8) 0.51823(10) 0.0293(4) Uani 1 1 d . . . . .
C30 C 0.28207(14) 0.46816(9) 0.52715(10) 0.0341(5) Uani 1 1 d . . . . .
H30 H 0.304039 0.501696 0.511607 0.041 Uiso 1 1 calc R U . . .
C31 C 0.20422(15) 0.46779(9) 0.55835(11) 0.0374(5) Uani 1 1 d . . . . .
H31 H 0.173829 0.501292 0.563799 0.045 Uiso 1 1 calc R U . . .
C32 C 0.16883(14) 0.41967(9) 0.58213(10) 0.0352(5) Uani 1 1 d . . . . .
C33 C 0.21484(15) 0.37175(9) 0.57203(11) 0.0362(5) Uani 1 1 d . . . . .
H33 H 0.192503 0.338148 0.587113 0.043 Uiso 1 1 calc R U . . .
C34 C 0.29271(14) 0.37167(9) 0.54044(10) 0.0339(5) Uani 1 1 d . . . . .
H34 H 0.322021 0.337971 0.533851 0.041 Uiso 1 1 calc R U . . .
C35 C 0.08184(16) 0.42093(11) 0.61656(12) 0.0458(6) Uani 1 1 d . . . . .
C36 C 0.0600(3) 0.36607(15) 0.6449(2) 0.0901(12) Uani 1 1 d . . . . .
H36A H 0.057386 0.338229 0.611222 0.135 Uiso 1 1 calc R U . . .
H36B H 0.002535 0.368219 0.663918 0.135 Uiso 1 1 calc R U . . .
H36C H 0.105765 0.356197 0.677850 0.135 Uiso 1 1 calc R U . . .
C37 C 0.0866(2) 0.46468(15) 0.66762(17) 0.0765(10) Uani 1 1 d . . . . .
H37A H 0.097108 0.500288 0.648025 0.115 Uiso 1 1 calc R U . . .
H37B H 0.135173 0.456374 0.699131 0.115 Uiso 1 1 calc R U . . .
H37C H 0.030705 0.465715 0.688785 0.115 Uiso 1 1 calc R U . . .
C38 C 0.0059(2) 0.43499(19) 0.56757(18) 0.0860(12) Uani 1 1 d . . . . .
H38A H 0.014951 0.471780 0.550633 0.129 Uiso 1 1 calc R U . . .
H38B H -0.050373 0.433731 0.588237 0.129 Uiso 1 1 calc R U . . .
H38C H 0.004707 0.408429 0.532553 0.129 Uiso 1 1 calc R U . . .
C39 C 0.62283(14) 0.38931(8) 0.41932(10) 0.0304(5) Uani 1 1 d . . . . .
H39 H 0.650434 0.356610 0.434734 0.036 Uiso 1 1 calc R U . . .
C40 C 0.66204(14) 0.42162(8) 0.37555(10) 0.0311(5) Uani 1 1 d . . . . .
C41 C 0.62084(14) 0.47048(8) 0.35209(10) 0.0308(5) Uani 1 1 d . . . . .
C42 C 0.54143(14) 0.48803(8) 0.37477(10) 0.0310(5) Uani 1 1 d . . . . .
H42 H 0.514159 0.521231 0.360686 0.037 Uiso 1 1 calc R U . . .
C43 C 0.78994(19) 0.36533(12) 0.37869(16) 0.0623(8) Uani 1 1 d . . . . .
H43A H 0.756404 0.331842 0.368592 0.093 Uiso 1 1 calc R U . . .
H43B H 0.797862 0.369528 0.425127 0.093 Uiso 1 1 calc R U . . .
H43C H 0.847951 0.363040 0.360537 0.093 Uiso 1 1 calc R U . . .
C44 C 0.63799(19) 0.55084(10) 0.29018(13) 0.0504(7) Uani 1 1 d . . . . .
H44A H 0.679626 0.567203 0.261691 0.076 Uiso 1 1 calc R U . . .
H44B H 0.634606 0.573648 0.328356 0.076 Uiso 1 1 calc R U . . .
H44C H 0.579324 0.548366 0.267967 0.076 Uiso 1 1 calc R U . . .
C18 C 0.1247(2) 0.41120(16) 0.27203(16) 0.0740(10) Uani 1 1 d . . . . .
H18A H 0.168210 0.417786 0.240178 0.111 Uiso 1 1 calc R U . . .
H18B H 0.075856 0.437311 0.265697 0.111 Uiso 1 1 calc R U . . .
H18C H 0.101722 0.373856 0.267307 0.111 Uiso 1 1 calc R U . . .
C14 C 0.25564(14) 0.33800(9) 0.38887(11) 0.0351(5) Uani 1 1 d . . . . .
H14 H 0.206190 0.329635 0.412909 0.042 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
O1 C3 1.202(3) . ?
F1 C2 1.341(3) . ?
C1 F4 1.341(3) . ?
C1 F3 1.371(3) . ?
C1 C5 1.508(3) . ?
C1 C2 1.518(3) . ?
O2 C9 1.372(2) . ?
O2 C8 1.375(3) . ?
F2 C2 1.360(3) . ?
C2 C3 1.525(3) . ?
O3 C28 1.381(2) . ?
O3 C27 1.382(2) . ?
C3 C4 1.485(3) . ?
C4 C5 1.360(3) . ?
C4 C25 1.459(3) . ?
O4 C20 1.388(3) . ?
O4 C23 1.427(3) . ?
O5 C21 1.362(3) . ?
O5 C24 1.421(3) . ?
C5 C6 1.460(3) . ?
C8 C22 1.386(3) . ?
C8 C7 1.388(3) . ?
C7 C19 1.405(3) . ?
C7 C6 1.461(3) . ?
O7 C41 1.365(2) . ?
O7 C44 1.421(3) . ?
C6 C9 1.370(3) . ?
O6 C40 1.369(2) . ?
O6 C43 1.423(3) . ?
C9 C10 1.457(3) . ?
C15 C14 1.386(3) . ?
C15 C10 1.389(3) . ?
C15 H15 0.9500 . ?
C10 C11 1.395(3) . ?
C11 C12 1.376(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.395(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(3) . ?
C13 C019 1.539(3) . ?
C17 C019 1.511(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C019 C18 1.508(4) . ?
C019 C16 1.549(4) . ?
C19 C20 1.376(3) . ?
C19 H19 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 C21 1.415(3) . ?
C21 C22 1.383(3) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28 1.368(3) . ?
C25 C26 1.447(3) . ?
C26 C27 1.380(3) . ?
C26 C39 1.405(3) . ?
C27 C42 1.384(3) . ?
C28 C29 1.458(3) . ?
C29 C34 1.389(3) . ?
C29 C30 1.397(3) . ?
C30 C31 1.383(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(3) . ?
C32 C35 1.540(3) . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C36 1.512(4) . ?
C35 C37 1.513(4) . ?
C35 C38 1.534(4) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.373(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.422(3) . ?
C41 C42 1.388(3) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C14 H14 0.9500 . ?

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
F4 C1 F3 106.19(19) . . ?
F4 C1 C5 111.7(2) . . ?
F3 C1 C5 112.53(19) . . ?
F4 C1 C2 113.1(2) . . ?
F3 C1 C2 108.2(2) . . ?
C5 C1 C2 105.17(17) . . ?
C9 O2 C8 106.73(16) . . ?
F1 C2 F2 106.87(18) . . ?
F1 C2 C1 113.9(2) . . ?
F2 C2 C1 110.2(2) . . ?
F1 C2 C3 114.24(19) . . ?
F2 C2 C3 107.66(19) . . ?
C1 C2 C3 103.88(17) . . ?
C28 O3 C27 106.60(15) . . ?
O1 C3 C4 129.3(2) . . ?
O1 C3 C2 124.77(19) . . ?
C4 C3 C2 105.88(18) . . ?
C5 C4 C25 127.65(18) . . ?
C5 C4 C3 110.17(18) . . ?
C25 C4 C3 121.97(18) . . ?
C20 O4 C23 113.07(18) . . ?
C21 O5 C24 117.44(19) . . ?
C4 C5 C6 128.43(18) . . ?
C4 C5 C1 110.30(17) . . ?
C6 C5 C1 121.24(18) . . ?
O2 C8 C22 124.12(19) . . ?
O2 C8 C7 110.74(18) . . ?
C22 C8 C7 125.1(2) . . ?
C8 C7 C19 117.49(19) . . ?
C8 C7 C6 105.25(18) . . ?
C19 C7 C6 137.25(19) . . ?
C41 O7 C44 117.24(17) . . ?
C9 C6 C5 125.90(18) . . ?
C9 C6 C7 105.95(17) . . ?
C5 C6 C7 127.66(18) . . ?
C40 O6 C43 116.46(17) . . ?
C6 C9 O2 111.24(18) . . ?
C6 C9 C10 133.92(19) . . ?
O2 C9 C10 114.84(17) . . ?
C14 C15 C10 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
C15 C10 C11 118.2(2) . . ?
C15 C10 C9 121.26(19) . . ?
C11 C10 C9 120.53(19) . . ?
C12 C11 C10 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 121.6(2) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 117.4(2) . . ?
C14 C13 C019 122.6(2) . . ?
C12 C13 C019 120.01(19) . . ?
C019 C17 H17A 109.5 . . ?
C019 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C019 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C019 C17 110.9(2) . . ?
C18 C019 C13 109.5(2) . . ?
C17 C019 C13 112.7(2) . . ?
C18 C019 C16 107.8(3) . . ?
C17 C019 C16 107.4(2) . . ?
C13 C019 C16 108.3(2) . . ?
C20 C19 C7 118.90(19) . . ?
C20 C19 H19 120.6 . . ?
C7 C19 H19 120.6 . . ?
C019 C16 H16A 109.5 . . ?
C019 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C019 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C20 O4 118.63(19) . . ?
C19 C20 C21 121.8(2) . . ?
O4 C20 C21 119.43(19) . . ?
O5 C21 C22 124.6(2) . . ?
O5 C21 C20 115.3(2) . . ?
C22 C21 C20 120.1(2) . . ?
C21 C22 C8 116.4(2) . . ?
C21 C22 H22 121.8 . . ?
C8 C22 H22 121.8 . . ?
O4 C23 H23A 109.5 . . ?
O4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 H24A 109.5 . . ?
O5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
O5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C26 106.33(17) . . ?
C28 C25 C4 128.09(18) . . ?
C26 C25 C4 125.56(18) . . ?
C27 C26 C39 119.31(18) . . ?
C27 C26 C25 106.13(17) . . ?
C39 C26 C25 134.55(19) . . ?
C26 C27 O3 110.24(17) . . ?
C26 C27 C42 124.01(19) . . ?
O3 C27 C42 125.74(18) . . ?
C25 C28 O3 110.69(17) . . ?
C25 C28 C29 133.26(19) . . ?
O3 C28 C29 115.99(17) . . ?
C34 C29 C30 117.36(19) . . ?
C34 C29 C28 121.52(18) . . ?
C30 C29 C28 121.13(19) . . ?
C31 C30 C29 120.7(2) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 122.1(2) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C33 C32 C31 116.76(19) . . ?
C33 C32 C35 122.7(2) . . ?
C31 C32 C35 120.5(2) . . ?
C32 C33 C34 121.6(2) . . ?
C32 C33 H33 119.2 . . ?
C34 C33 H33 119.2 . . ?
C33 C34 C29 121.5(2) . . ?
C33 C34 H34 119.3 . . ?
C29 C34 H34 119.3 . . ?
C36 C35 C37 110.6(3) . . ?
C36 C35 C38 106.8(3) . . ?
C37 C35 C38 108.6(3) . . ?
C36 C35 C32 112.4(2) . . ?
C37 C35 C32 109.9(2) . . ?
C38 C35 C32 108.5(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C26 118.29(19) . . ?
C40 C39 H39 120.9 . . ?
C26 C39 H39 120.9 . . ?
O6 C40 C39 124.27(19) . . ?
O6 C40 C41 114.60(18) . . ?
C39 C40 C41 121.10(19) . . ?
O7 C41 C42 125.14(19) . . ?
O7 C41 C40 114.01(18) . . ?
C42 C41 C40 120.82(18) . . ?
C27 C42 C41 116.38(19) . . ?
C27 C42 H42 121.8 . . ?
C41 C42 H42 121.8 . . ?
O6 C43 H43A 109.5 . . ?
O6 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O6 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O7 C44 H44A 109.5 . . ?
O7 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O7 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C019 C18 H18A 109.5 . . ?
C019 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C019 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C14 C15 121.5(2) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.047



# start Validation Reply Form
_vrf_PLAT220_mo_TW_S164_BLU_D1_0ma_a 
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        3.3 Ratio 
RESPONSE: The connectivity and identity of all carbons makes sense chemically.?There were some t butyl carbons which showed small amounts of disorder, but were not modeled as such due to low residual electron density.
;
_vrf_PLAT242_mo_TW_S164_BLU_D1_0ma_a 
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of       C019 Check 
RESPONSE: Carbon from a t butyl group (also true for C35)
;
# end Validation Reply Form
####################################################################### 
# 
# 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_mo_TW_S164_NONPC_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1903677'
loop_
_audit_author_name
_audit_author_address
'Ania Sergeenko'
; Department of Chemistry at Simon Fraser University
Canada
;
_audit_update_record             
;
2019-03-17 deposited with the CCDC.	2019-04-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C94 H90 F8 O14'
_chemical_formula_sum            'C47 H45 F4 O7'
_chemical_formula_weight         797.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4709(17)
_cell_length_b                   13.897(2)
_cell_length_c                   14.895(2)
_cell_angle_alpha                107.986(4)
_cell_angle_beta                 112.427(4)
_cell_angle_gamma                96.387(5)
_cell_volume                     2015.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.33

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             838
_exptl_transmission_factor_min   0.5770
_exptl_transmission_factor_max   0.7457
_exptl_crystal_size_max          0.406
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.163
_exptl_absorpt_coefficient_mu    0.099
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30478
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.596
_diffrn_reflns_theta_max         28.283
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10011
_reflns_number_gt                5865
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1449P)²+0.4728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10011
_refine_ls_number_parameters     534
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0777
_refine_ls_wR_factor_ref         0.2729
_refine_ls_wR_factor_gt          0.2288
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.2313(3) 0.3128(2) 0.4613(2) 0.0467(6) Uani 1 1 d . . . . .
O1 O 0.67942(18) 0.51576(13) 0.71258(15) 0.0445(4) Uani 1 1 d . . . . .
F1 F 0.0739(2) 0.15608(16) 0.4151(2) 0.0892(7) Uani 1 1 d . . . . .
C2 C 0.3713(3) 0.31658(19) 0.52081(19) 0.0404(5) Uani 1 1 d . . . . .
O2 O 0.62067(19) 0.07235(14) 0.46005(15) 0.0486(5) Uani 1 1 d . . . . .
F2 F 0.0877(2) 0.18812(18) 0.28708(16) 0.0921(8) Uani 1 1 d . . . . .
F3 F 0.17128(17) 0.34709(14) 0.52281(14) 0.0609(5) Uani 1 1 d . . . . .
O3 O 0.2995(2) 0.72459(17) 0.6379(2) 0.0681(6) Uani 1 1 d . . . . .
C3 C 0.3815(3) 0.21171(19) 0.47512(19) 0.0399(5) Uani 1 1 d . . . . .
C40 C 0.0282(3) -0.1915(2) 0.0748(2) 0.0563(7) Uani 1 1 d . . . . .
C41 C 0.0151(5) -0.3069(3) 0.0535(4) 0.1023(16) Uani 1 1 d . . . . .
H41A H -0.059604 -0.347656 -0.012158 0.153 Uiso 1 1 calc R U . . .
H41B H 0.004474 -0.321866 0.109057 0.153 Uiso 1 1 calc R U . . .
H41C H 0.092320 -0.324506 0.049934 0.153 Uiso 1 1 calc R U . . .
C42 C -0.0960(4) -0.1658(4) 0.0754(3) 0.0971(15) Uani 1 1 d . . . . .
H42A H -0.169129 -0.210963 0.010451 0.146 Uiso 1 1 calc R U . . .
H42B H -0.091358 -0.094151 0.083005 0.146 Uiso 1 1 calc R U . . .
H42C H -0.106471 -0.176058 0.132983 0.146 Uiso 1 1 calc R U . . .
C43 C 0.0444(4) -0.1678(4) -0.0134(3) 0.0866(12) Uani 1 1 d . . . . .
H43A H -0.031585 -0.207123 -0.078640 0.130 Uiso 1 1 calc R U . . .
H43B H 0.120141 -0.187077 -0.018495 0.130 Uiso 1 1 calc R U . . .
H43C H 0.054863 -0.094285 0.001058 0.130 Uiso 1 1 calc R U . . .
C44 C 0.6914(13) 0.0289(10) 0.2472(10) 0.264(2) Uani 1 1 d . U . . .
H44A H 0.603979 0.007815 0.240445 0.317 Uiso 1 1 calc R U . . .
H44B H 0.725055 0.102753 0.292307 0.317 Uiso 1 1 calc R U . . .
C45 C 0.6741(8) 0.0220(5) 0.1342(4) 0.144(3) Uani 1 1 d . . . . .
H45A H 0.588997 0.029174 0.095577 0.216 Uiso 1 1 calc R U . . .
H45B H 0.683129 -0.044536 0.097016 0.216 Uiso 1 1 calc R U . . .
H45C H 0.739614 0.077224 0.141630 0.216 Uiso 1 1 calc R U . . .
C39 C 0.2636(3) 0.0397(2) 0.3323(2) 0.0434(6) Uani 1 1 d . . . . .
C38 C 0.1479(3) -0.0301(2) 0.2452(2) 0.0491(6) Uani 1 1 d . . . . .
H38 H 0.068954 -0.012459 0.233031 0.059 Uiso 1 1 calc R U . . .
C37 C 0.1493(3) -0.1234(2) 0.1780(2) 0.0494(6) Uani 1 1 d . . . . .
C36 C 0.2673(3) -0.1523(2) 0.2010(2) 0.0538(7) Uani 1 1 d . . . . .
H36 H 0.268557 -0.216251 0.157495 0.065 Uiso 1 1 calc R U . . .
C35 C 0.3807(3) -0.0886(2) 0.2859(2) 0.0524(7) Uani 1 1 d . . . . .
H35 H 0.457410 -0.110090 0.300164 0.063 Uiso 1 1 calc R U . . .
C34 C 0.3814(3) 0.0093(2) 0.3515(2) 0.0451(6) Uani 1 1 d . . . . .
C33 C 0.4962(3) 0.0841(2) 0.4346(2) 0.0437(6) Uani 1 1 d . . . . .
C32 C 1.1064(3) 0.2625(3) 0.6949(3) 0.0780(11) Uani 1 1 d . . . . .
H32A H 1.091110 0.247218 0.623283 0.117 Uiso 1 1 calc R U . . .
H32B H 1.083829 0.198336 0.703427 0.117 Uiso 1 1 calc R U . . .
H32C H 1.196968 0.297036 0.740711 0.117 Uiso 1 1 calc R U . . .
C31 C 0.9664(3) 0.5315(3) 0.7564(3) 0.0694(9) Uani 1 1 d . . . . .
H31A H 1.028633 0.503933 0.734698 0.104 Uiso 1 1 calc R U . . .
H31B H 1.011191 0.593834 0.819058 0.104 Uiso 1 1 calc R U . . .
H31C H 0.905651 0.548051 0.701561 0.104 Uiso 1 1 calc R U . . .
C30 C 0.7014(3) 0.1674(2) 0.5389(2) 0.0449(6) Uani 1 1 d . . . . .
C29 C 0.8354(3) 0.1911(2) 0.5870(2) 0.0502(6) Uani 1 1 d . . . . .
H29 H 0.881803 0.143499 0.569647 0.060 Uiso 1 1 calc R U . . .
C28 C 0.8963(3) 0.2914(2) 0.6635(2) 0.0472(6) Uani 1 1 d . . . . .
C27 C 0.8262(3) 0.3634(2) 0.6916(2) 0.0432(6) Uani 1 1 d . . . . .
C26 C 0.4343(4) 0.3075(5) 1.0175(4) 0.1068(17) Uani 1 1 d . . . . .
H26A H 0.386516 0.353907 0.992918 0.160 Uiso 1 1 calc R U . . .
H26B H 0.429970 0.307866 1.080698 0.160 Uiso 1 1 calc R U . . .
H26C H 0.396750 0.237731 0.964641 0.160 Uiso 1 1 calc R U . . .
C25 C 0.6353(5) 0.4473(4) 1.1359(3) 0.0907(13) Uani 1 1 d . . . . .
H25A H 0.727643 0.468829 1.158275 0.136 Uiso 1 1 calc R U . . .
H25B H 0.619781 0.437774 1.191966 0.136 Uiso 1 1 calc R U . . .
H25C H 0.595569 0.500028 1.117743 0.136 Uiso 1 1 calc R U . . .
C24 C 0.6532(6) 0.2677(4) 1.0677(4) 0.1065(16) Uani 1 1 d . . . . .
H24A H 0.614635 0.200516 1.010610 0.160 Uiso 1 1 calc R U . . .
H24B H 0.652475 0.261191 1.129810 0.160 Uiso 1 1 calc R U . . .
H24C H 0.741641 0.292998 1.080405 0.160 Uiso 1 1 calc R U . . .
C23 C 0.5761(3) 0.3438(3) 1.0399(3) 0.0615(8) Uani 1 1 d . . . . .
C22 C 0.4967(3) 0.3139(2) 0.7563(2) 0.0450(6) Uani 1 1 d . . . . .
H22 H 0.431882 0.272749 0.689102 0.054 Uiso 1 1 calc R U . . .
C21 C 0.4912(3) 0.2990(2) 0.8427(2) 0.0493(6) Uani 1 1 d . . . . .
H21 H 0.422663 0.247424 0.831863 0.059 Uiso 1 1 calc R U . . .
F4 F 0.21458(18) 0.37112(15) 0.40136(14) 0.0645(5) Uani 1 1 d . . . . .
O4 O 0.5353(2) 0.83339(16) 0.76134(19) 0.0659(6) Uani 1 1 d . . . . .
C4 C 0.2668(3) 0.1420(2) 0.3961(2) 0.0442(6) Uani 1 1 d . . . . .
O5 O 0.89735(19) 0.45525(15) 0.77681(15) 0.0522(5) Uani 1 1 d . . . . .
C5 C 0.1607(3) 0.1947(2) 0.3862(2) 0.0530(7) Uani 1 1 d . . . . .
C8 C 0.6912(2) 0.33794(19) 0.64069(19) 0.0386(5) Uani 1 1 d . . . . .
C7 C 0.6081(2) 0.40720(18) 0.67497(19) 0.0388(5) Uani 1 1 d . . . . .
O7 O 0.7795(3) -0.0327(2) 0.3141(3) 0.0940(9) Uani 1 1 d . . . . .
C6 C 0.4684(3) 0.40223(19) 0.59608(19) 0.0399(5) Uani 1 1 d . . . . .
O6 O 1.0290(2) 0.32823(18) 0.72001(18) 0.0641(6) Uani 1 1 d . . . . .
C9 C 0.6301(3) 0.2373(2) 0.56296(19) 0.0394(5) Uani 1 1 d . . . . .
C10 C 0.4981(2) 0.18128(19) 0.49530(19) 0.0398(5) Uani 1 1 d . . . . .
C11 C 0.4634(3) 0.5105(2) 0.6285(2) 0.0415(6) Uani 1 1 d . . . . .
C13 C 0.3908(3) 0.6687(2) 0.6515(2) 0.0493(6) Uani 1 1 d . . . . .
C14 C 0.5206(3) 0.7287(2) 0.7199(2) 0.0494(7) Uani 1 1 d . . . . .
C15 C 0.6212(3) 0.6807(2) 0.7414(2) 0.0471(6) Uani 1 1 d . . . . .
H15 H 0.707414 0.719400 0.784887 0.057 Uiso 1 1 calc R U . . .
C16 C 0.5881(3) 0.5719(2) 0.6954(2) 0.0429(6) Uani 1 1 d . . . . .
C17 C 0.5974(2) 0.38920(18) 0.76904(19) 0.0388(5) Uani 1 1 d . . . . .
C18 C 0.6928(3) 0.4465(2) 0.8698(2) 0.0526(7) Uani 1 1 d . . . . .
H18 H 0.763227 0.496130 0.880337 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6862(3) 0.4318(3) 0.9558(2) 0.0570(8) Uani 1 1 d . . . . .
H19 H 0.751695 0.472442 1.022792 0.068 Uiso 1 1 calc R U . . .
C01C C 0.6557(4) 0.8962(3) 0.8474(3) 0.0712(9) Uani 1 1 d . . . . .
H01A H 0.725295 0.887757 0.827353 0.107 Uiso 1 1 calc R U . . .
H01B H 0.669723 0.874986 0.905416 0.107 Uiso 1 1 calc R U . . .
H01C H 0.653630 0.968358 0.867700 0.107 Uiso 1 1 calc R U . . .
C01D C 0.1672(4) 0.6689(3) 0.5851(4) 0.0811(11) Uani 1 1 d . . . . .
H01D H 0.147521 0.624082 0.514751 0.122 Uiso 1 1 calc R U . . .
H01E H 0.113717 0.717360 0.582770 0.122 Uiso 1 1 calc R U . . .
H01F H 0.150063 0.627213 0.621610 0.122 Uiso 1 1 calc R U . . .
C20 C 0.5843(3) 0.3583(2) 0.9443(2) 0.0475(6) Uani 1 1 d . . . . .
C12 C 0.3623(3) 0.5609(2) 0.6056(2) 0.0475(6) Uani 1 1 d . . . . .
H12 H 0.276724 0.521853 0.559746 0.057 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
C1 F3 1.351(3) . ?
C1 F4 1.357(3) . ?
C1 C2 1.495(4) . ?
C1 C5 1.575(4) . ?
O1 C16 1.368(3) . ?
O1 C7 1.454(3) . ?
F1 C5 1.348(4) . ?
C2 C6 1.357(4) . ?
C2 C3 1.444(3) . ?
O2 C33 1.373(3) . ?
O2 C30 1.386(3) . ?
F2 C5 1.358(4) . ?
O3 C13 1.363(3) . ?
O3 C01D 1.404(5) . ?
C3 C4 1.373(4) . ?
C3 C10 1.399(4) . ?
C40 C42 1.508(5) . ?
C40 C41 1.515(5) . ?
C40 C43 1.520(5) . ?
C40 C37 1.539(4) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 C45 1.589(12) . ?
C44 O7 1.643(13) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C39 C34 1.412(4) . ?
C39 C38 1.417(4) . ?
C39 C4 1.432(4) . ?
C38 C37 1.378(4) . ?
C38 H38 0.9300 . ?
C37 C36 1.401(4) . ?
C36 C35 1.368(4) . ?
C36 H36 0.9300 . ?
C35 C34 1.405(4) . ?
C35 H35 0.9300 . ?
C34 C33 1.415(4) . ?
C33 C10 1.366(3) . ?
C32 O6 1.410(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 O5 1.428(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C30 C29 1.373(4) . ?
C30 C9 1.388(4) . ?
C29 C28 1.388(4) . ?
C29 H29 0.9300 . ?
C28 O6 1.368(3) . ?
C28 C27 1.414(4) . ?
C27 O5 1.372(3) . ?
C27 C8 1.384(4) . ?
C26 C23 1.520(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 C23 1.532(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C24 C23 1.507(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 C20 1.533(4) . ?
C22 C17 1.380(4) . ?
C22 C21 1.388(4) . ?
C22 H22 0.9300 . ?
C21 C20 1.382(4) . ?
C21 H21 0.9300 . ?
O4 C14 1.356(3) . ?
O4 C01C 1.415(4) . ?
C4 C5 1.472(4) . ?
C8 C9 1.397(4) . ?
C8 C7 1.539(3) . ?
C7 C17 1.543(3) . ?
C7 C6 1.562(4) . ?
C6 C11 1.447(3) . ?
C9 C10 1.415(4) . ?
C11 C16 1.372(4) . ?
C11 C12 1.407(4) . ?
C13 C12 1.380(4) . ?
C13 C14 1.411(4) . ?
C14 C15 1.378(4) . ?
C15 C16 1.390(4) . ?
C15 H15 0.9300 . ?
C17 C18 1.379(4) . ?
C18 C19 1.386(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(4) . ?
C19 H19 0.9300 . ?
C01C H01A 0.9600 . ?
C01C H01B 0.9600 . ?
C01C H01C 0.9600 . ?
C01D H01D 0.9600 . ?
C01D H01E 0.9600 . ?
C01D H01F 0.9600 . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F3 C1 F4 105.6(2) . . ?
F3 C1 C2 114.1(2) . . ?
F4 C1 C2 113.1(2) . . ?
F3 C1 C5 109.7(2) . . ?
F4 C1 C5 108.2(2) . . ?
C2 C1 C5 106.1(2) . . ?
C16 O1 C7 106.65(19) . . ?
C6 C2 C3 128.1(2) . . ?
C6 C2 C1 126.9(2) . . ?
C3 C2 C1 104.9(2) . . ?
C33 O2 C30 104.9(2) . . ?
C13 O3 C01D 117.9(3) . . ?
C4 C3 C10 119.1(2) . . ?
C4 C3 C2 115.0(2) . . ?
C10 C3 C2 125.4(2) . . ?
C42 C40 C41 109.0(4) . . ?
C42 C40 C43 107.4(3) . . ?
C41 C40 C43 109.5(3) . . ?
C42 C40 C37 112.2(3) . . ?
C41 C40 C37 111.1(3) . . ?
C43 C40 C37 107.5(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 O7 125.0(9) . . ?
C45 C44 H44A 106.1 . . ?
O7 C44 H44A 106.1 . . ?
C45 C44 H44B 106.1 . . ?
O7 C44 H44B 106.1 . . ?
H44A C44 H44B 106.3 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C34 C39 C38 118.0(2) . . ?
C34 C39 C4 119.2(2) . . ?
C38 C39 C4 122.6(3) . . ?
C37 C38 C39 121.8(3) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C38 C37 C36 118.6(3) . . ?
C38 C37 C40 121.7(3) . . ?
C36 C37 C40 119.5(3) . . ?
C35 C36 C37 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C34 C39 119.7(3) . . ?
C35 C34 C33 123.8(3) . . ?
C39 C34 C33 116.4(2) . . ?
C10 C33 O2 110.9(2) . . ?
C10 C33 C34 123.9(3) . . ?
O2 C33 C34 125.0(2) . . ?
O6 C32 H32A 109.5 . . ?
O6 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O6 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C31 H31A 109.5 . . ?
O5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 O2 124.8(2) . . ?
C29 C30 C9 123.6(3) . . ?
O2 C30 C9 111.6(2) . . ?
C30 C29 C28 114.9(3) . . ?
C30 C29 H29 122.6 . . ?
C28 C29 H29 122.6 . . ?
O6 C28 C29 122.9(2) . . ?
O6 C28 C27 114.2(2) . . ?
C29 C28 C27 122.8(3) . . ?
O5 C27 C8 121.9(2) . . ?
O5 C27 C28 116.9(2) . . ?
C8 C27 C28 121.0(2) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24 C23 C26 112.1(4) . . ?
C24 C23 C25 107.5(4) . . ?
C26 C23 C25 106.6(3) . . ?
C24 C23 C20 109.0(3) . . ?
C26 C23 C20 110.4(3) . . ?
C25 C23 C20 111.3(3) . . ?
C17 C22 C21 120.6(2) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C20 C21 C22 122.2(3) . . ?
C20 C21 H21 118.9 . . ?
C22 C21 H21 118.9 . . ?
C14 O4 C01C 118.1(3) . . ?
C3 C4 C39 121.8(3) . . ?
C3 C4 C5 108.5(2) . . ?
C39 C4 C5 129.4(2) . . ?
C27 O5 C31 114.7(2) . . ?
F1 C5 F2 104.8(3) . . ?
F1 C5 C4 113.3(3) . . ?
F2 C5 C4 114.3(2) . . ?
F1 C5 C1 109.7(2) . . ?
F2 C5 C1 109.8(3) . . ?
C4 C5 C1 104.9(2) . . ?
C27 C8 C9 116.1(2) . . ?
C27 C8 C7 123.8(2) . . ?
C9 C8 C7 119.6(2) . . ?
O1 C7 C8 107.45(19) . . ?
O1 C7 C17 107.38(19) . . ?
C8 C7 C17 108.04(19) . . ?
O1 C7 C6 103.48(19) . . ?
C8 C7 C6 121.9(2) . . ?
C17 C7 C6 107.8(2) . . ?
C2 C6 C11 128.1(2) . . ?
C2 C6 C7 128.6(2) . . ?
C11 C6 C7 103.2(2) . . ?
C28 O6 C32 117.9(3) . . ?
C30 C9 C8 121.6(2) . . ?
C30 C9 C10 104.6(2) . . ?
C8 C9 C10 133.8(2) . . ?
C33 C10 C3 119.5(2) . . ?
C33 C10 C9 108.0(2) . . ?
C3 C10 C9 132.0(2) . . ?
C16 C11 C12 117.9(2) . . ?
C16 C11 C6 108.1(2) . . ?
C12 C11 C6 134.0(3) . . ?
O3 C13 C12 124.2(3) . . ?
O3 C13 C14 115.2(2) . . ?
C12 C13 C14 120.6(3) . . ?
O4 C14 C15 124.6(3) . . ?
O4 C14 C13 114.8(3) . . ?
C15 C14 C13 120.5(2) . . ?
C14 C15 C16 117.1(3) . . ?
C14 C15 H15 121.4 . . ?
C16 C15 H15 121.4 . . ?
O1 C16 C11 113.4(2) . . ?
O1 C16 C15 122.3(3) . . ?
C11 C16 C15 124.3(3) . . ?
C18 C17 C22 117.6(2) . . ?
C18 C17 C7 120.1(2) . . ?
C22 C17 C7 122.3(2) . . ?
C17 C18 C19 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 121.6(3) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
O4 C01C H01A 109.5 . . ?
O4 C01C H01B 109.5 . . ?
H01A C01C H01B 109.5 . . ?
O4 C01C H01C 109.5 . . ?
H01A C01C H01C 109.5 . . ?
H01B C01C H01C 109.5 . . ?
O3 C01D H01D 109.5 . . ?
O3 C01D H01E 109.5 . . ?
H01D C01D H01E 109.5 . . ?
O3 C01D H01F 109.5 . . ?
H01D C01D H01F 109.5 . . ?
H01E C01D H01F 109.5 . . ?
C21 C20 C19 116.5(2) . . ?
C21 C20 C23 122.1(3) . . ?
C19 C20 C23 121.4(3) . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?

_refine_diff_density_max         0.734
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.065



