# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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_MM182A
_database_code_depnum_ccdc_archive 'CCDC 1907920'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 cyclo-[B(C6F5)2N(C6H5)C(O)N(C6H5)C(C6F5)O]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H10 B F15 N2 O2'
_chemical_formula_sum            'C32 H10 B F15 N2 O2'
_chemical_formula_weight         750.23

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   9.1684(3)
_cell_length_b                   12.0068(3)
_cell_length_c                   14.3299(4)
_cell_angle_alpha                100.589(2)
_cell_angle_beta                 91.900(2)
_cell_angle_gamma                105.332(2)
_cell_volume                     1489.86(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14674
_cell_measurement_theta_min      3.8450
_cell_measurement_theta_max      76.1120

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.523
_shelx_estimated_absorpt_T_min   0.750
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92506
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            30308
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.896
_diffrn_reflns_theta_max         76.141
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             6085
_reflns_number_gt                5348
_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       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0459P)²+0.5587P] 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         6085
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0892
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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
C1 C 0.63441(15) 0.34355(12) 0.82936(10) 0.0249(3) Uani 1 1 d . . . . .
C2 C 0.88392(15) 0.32722(12) 0.77953(10) 0.0253(3) Uani 1 1 d . . . . .
C3 C 0.69499(15) 0.32649(12) 0.59666(10) 0.0241(3) Uani 1 1 d . . . . .
C4 C 0.56238(15) 0.23426(12) 0.58088(10) 0.0261(3) Uani 1 1 d . . . . .
C5 C 0.52253(16) 0.15137(12) 0.49714(11) 0.0305(3) Uani 1 1 d . . . . .
C6 C 0.61762(18) 0.15701(14) 0.42512(11) 0.0353(3) Uani 1 1 d . . . . .
C7 C 0.75264(18) 0.24446(14) 0.43764(11) 0.0332(3) Uani 1 1 d . . . . .
C8 C 0.78829(16) 0.32502(12) 0.52193(10) 0.0282(3) Uani 1 1 d . . . . .
C9 C 0.79241(15) 0.56504(12) 0.67637(10) 0.0263(3) Uani 1 1 d . . . . .
C10 C 0.75181(15) 0.60120(12) 0.59531(10) 0.0273(3) Uani 1 1 d . . . . .
C11 C 0.78159(16) 0.71808(13) 0.58720(12) 0.0321(3) Uani 1 1 d . . . . .
C12 C 0.85133(17) 0.80524(13) 0.66381(13) 0.0373(4) Uani 1 1 d . . . . .
C13 C 0.89424(18) 0.77427(14) 0.74632(13) 0.0379(4) Uani 1 1 d . . . . .
C14 C 0.86520(16) 0.65662(14) 0.75080(11) 0.0318(3) Uani 1 1 d . . . . .
C15 C 0.52730(15) 0.48482(13) 0.78166(10) 0.0265(3) Uani 1 1 d . . . . .
C16 C 0.42736(18) 0.47623(15) 0.70434(11) 0.0330(3) Uani 1 1 d . . . . .
H16 H 0.431707 0.426943 0.645095 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3205(2) 0.54026(17) 0.71396(12) 0.0421(4) Uani 1 1 d . . . . .
H17 H 0.250858 0.534086 0.661439 0.050 Uiso 1 1 calc R U . . .
C18 C 0.3159(2) 0.61300(19) 0.80024(13) 0.0476(4) Uani 1 1 d . . . . .
H18 H 0.243153 0.656851 0.806784 0.057 Uiso 1 1 calc R U . . .
C19 C 0.4170(2) 0.62192(18) 0.87692(13) 0.0478(4) Uani 1 1 d . . . . .
H19 H 0.414233 0.672449 0.935823 0.057 Uiso 1 1 calc R U . . .
C20 C 0.52268(19) 0.55707(15) 0.86788(11) 0.0365(3) Uani 1 1 d . . . . .
H20 H 0.591345 0.562366 0.920687 0.044 Uiso 1 1 calc R U . . .
C21 C 0.73785(16) 0.18190(13) 0.86295(11) 0.0292(3) Uani 1 1 d . . . . .
C22 C 0.68195(18) 0.07316(14) 0.80407(13) 0.0377(3) Uani 1 1 d . . . . .
H22 H 0.664012 0.066291 0.737312 0.045 Uiso 1 1 calc R U . . .
C23 C 0.6523(2) -0.02664(17) 0.84454(17) 0.0522(5) Uani 1 1 d . . . . .
H23 H 0.614112 -0.102663 0.805186 0.063 Uiso 1 1 calc R U . . .
C24 C 0.6781(2) -0.01535(19) 0.94150(17) 0.0557(5) Uani 1 1 d . . . . .
H24 H 0.655863 -0.083694 0.968785 0.067 Uiso 1 1 calc R U . . .
C25 C 0.7359(2) 0.0944(2) 0.99937(14) 0.0509(5) Uani 1 1 d . . . . .
H25 H 0.755257 0.101144 1.066003 0.061 Uiso 1 1 calc R U . . .
C26 C 0.76596(18) 0.19497(16) 0.96049(12) 0.0379(4) Uani 1 1 d . . . . .
H26 H 0.804853 0.270941 0.999816 0.046 Uiso 1 1 calc R U . . .
C27 C 1.01285(15) 0.27468(12) 0.78745(10) 0.0272(3) Uani 1 1 d . . . . .
C28 C 1.04250(16) 0.19918(13) 0.70950(11) 0.0292(3) Uani 1 1 d . . . . .
C29 C 1.14733(16) 0.13643(13) 0.71801(11) 0.0311(3) Uani 1 1 d . . . . .
C30 C 1.22331(16) 0.14995(13) 0.80588(12) 0.0326(3) Uani 1 1 d . . . . .
C31 C 1.19874(16) 0.22727(14) 0.88389(11) 0.0309(3) Uani 1 1 d . . . . .
C32 C 1.09534(16) 0.28999(13) 0.87374(11) 0.0288(3) Uani 1 1 d . . . . .
B1 B 0.74853(17) 0.43011(14) 0.69189(11) 0.0242(3) Uani 1 1 d . . . . .
N1 N 0.64062(13) 0.42021(10) 0.77180(8) 0.0244(2) Uani 1 1 d . . . . .
N2 N 0.75889(13) 0.28540(10) 0.82009(8) 0.0257(2) Uani 1 1 d . . . . .
O1 O 0.54536(12) 0.31681(10) 0.88684(7) 0.0324(2) Uani 1 1 d . . . . .
O2 O 0.89696(10) 0.40758(9) 0.73115(7) 0.0264(2) Uani 1 1 d . . . . .
F1 F 0.46447(9) 0.22101(8) 0.64901(6) 0.0339(2) Uani 1 1 d . . . . .
F2 F 0.39213(10) 0.06467(8) 0.48553(8) 0.0420(2) Uani 1 1 d . . . . .
F3 F 0.58064(13) 0.07620(10) 0.34372(8) 0.0546(3) Uani 1 1 d . . . . .
F4 F 0.84548(12) 0.25027(10) 0.36725(7) 0.0494(3) Uani 1 1 d . . . . .
F5 F 0.92196(10) 0.40827(8) 0.53109(7) 0.0380(2) Uani 1 1 d . . . . .
F6 F 0.67629(11) 0.52207(8) 0.51824(6) 0.0355(2) Uani 1 1 d . . . . .
F7 F 0.74305(12) 0.74579(9) 0.50489(8) 0.0444(2) Uani 1 1 d . . . . .
F8 F 0.87890(13) 0.91881(8) 0.65727(10) 0.0556(3) Uani 1 1 d . . . . .
F9 F 0.96659(13) 0.85915(10) 0.82067(9) 0.0576(3) Uani 1 1 d . . . . .
F10 F 0.90965(11) 0.63220(9) 0.83382(7) 0.0425(2) Uani 1 1 d . . . . .
F11 F 0.96194(11) 0.18059(9) 0.62604(6) 0.0401(2) Uani 1 1 d . . . . .
F12 F 1.17135(11) 0.06135(9) 0.64347(7) 0.0435(2) Uani 1 1 d . . . . .
F13 F 1.31938(11) 0.08612(9) 0.81576(8) 0.0453(2) Uani 1 1 d . . . . .
F14 F 1.27080(10) 0.23934(9) 0.96898(7) 0.0411(2) Uani 1 1 d . . . . .
F15 F 1.07267(10) 0.36552(9) 0.94966(6) 0.0386(2) Uani 1 1 d . . . . .


_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 O1 1.2047(17) . ?
C1 N1 1.3360(17) . ?
C1 N2 1.4849(16) . ?
C2 O2 1.2713(17) . ?
C2 N2 1.3233(18) . ?
C2 C27 1.4899(18) . ?
C3 C4 1.3905(19) . ?
C3 C8 1.3930(19) . ?
C3 B1 1.631(2) . ?
C4 F1 1.3506(16) . ?
C4 C5 1.380(2) . ?
C5 F2 1.3437(17) . ?
C5 C6 1.373(2) . ?
C6 F3 1.3420(18) . ?
C6 C7 1.377(2) . ?
C7 F4 1.3410(17) . ?
C7 C8 1.371(2) . ?
C8 F5 1.3459(17) . ?
C9 C10 1.385(2) . ?
C9 C14 1.388(2) . ?
C9 B1 1.622(2) . ?
C10 F6 1.3481(17) . ?
C10 C11 1.384(2) . ?
C11 F7 1.3437(18) . ?
C11 C12 1.373(2) . ?
C12 F8 1.3410(17) . ?
C12 C13 1.378(3) . ?
C13 F9 1.3455(19) . ?
C13 C14 1.381(2) . ?
C14 F10 1.3516(18) . ?
C15 C20 1.382(2) . ?
C15 C16 1.385(2) . ?
C15 N1 1.4481(16) . ?
C16 C17 1.392(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.375(2) . ?
C21 C26 1.385(2) . ?
C21 N2 1.4563(17) . ?
C22 C23 1.393(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.381(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.384(2) . ?
C27 C28 1.386(2) . ?
C28 F11 1.3348(17) . ?
C28 C29 1.384(2) . ?
C29 F12 1.3300(18) . ?
C29 C30 1.380(2) . ?
C30 F13 1.3311(16) . ?
C30 C31 1.381(2) . ?
C31 F14 1.3324(18) . ?
C31 C32 1.3769(19) . ?
C32 F15 1.3421(17) . ?
B1 N1 1.5386(18) . ?
B1 O2 1.5626(17) . ?

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
O1 C1 N1 129.77(12) . . ?
O1 C1 N2 116.85(12) . . ?
N1 C1 N2 113.38(11) . . ?
O2 C2 N2 122.82(12) . . ?
O2 C2 C27 118.42(12) . . ?
N2 C2 C27 118.72(12) . . ?
C4 C3 C8 114.03(13) . . ?
C4 C3 B1 126.58(12) . . ?
C8 C3 B1 119.38(12) . . ?
F1 C4 C5 116.01(12) . . ?
F1 C4 C3 120.65(13) . . ?
C5 C4 C3 123.33(13) . . ?
F2 C5 C6 119.60(14) . . ?
F2 C5 C4 120.75(14) . . ?
C6 C5 C4 119.65(14) . . ?
F3 C6 C5 120.14(15) . . ?
F3 C6 C7 120.19(15) . . ?
C5 C6 C7 119.66(14) . . ?
F4 C7 C8 121.33(15) . . ?
F4 C7 C6 119.73(14) . . ?
C8 C7 C6 118.94(13) . . ?
F5 C8 C7 116.76(12) . . ?
F5 C8 C3 118.92(13) . . ?
C7 C8 C3 124.32(14) . . ?
C10 C9 C14 114.26(13) . . ?
C10 C9 B1 125.41(13) . . ?
C14 C9 B1 120.08(13) . . ?
F6 C10 C11 115.27(13) . . ?
F6 C10 C9 120.90(12) . . ?
C11 C10 C9 123.82(14) . . ?
F7 C11 C12 120.38(13) . . ?
F7 C11 C10 120.17(14) . . ?
C12 C11 C10 119.44(14) . . ?
F8 C12 C11 120.01(16) . . ?
F8 C12 C13 120.81(16) . . ?
C11 C12 C13 119.17(14) . . ?
F9 C13 C12 119.47(15) . . ?
F9 C13 C14 120.97(16) . . ?
C12 C13 C14 119.54(15) . . ?
F10 C14 C13 116.60(14) . . ?
F10 C14 C9 119.66(13) . . ?
C13 C14 C9 123.74(15) . . ?
C20 C15 C16 120.61(13) . . ?
C20 C15 N1 119.40(13) . . ?
C16 C15 N1 119.97(13) . . ?
C15 C16 C17 119.59(14) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 119.92(15) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.14(15) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.09(16) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 119.64(15) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C26 122.21(15) . . ?
C22 C21 N2 117.59(13) . . ?
C26 C21 N2 120.10(14) . . ?
C21 C22 C23 118.49(17) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 120.1(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.56(17) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 120.19(18) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 118.39(18) . . ?
C21 C26 H26 120.8 . . ?
C25 C26 H26 120.8 . . ?
C32 C27 C28 118.44(12) . . ?
C32 C27 C2 121.43(13) . . ?
C28 C27 C2 119.82(13) . . ?
F11 C28 C29 119.07(14) . . ?
F11 C28 C27 119.63(12) . . ?
C29 C28 C27 121.16(14) . . ?
F12 C29 C30 120.28(13) . . ?
F12 C29 C28 120.67(14) . . ?
C30 C29 C28 119.01(14) . . ?
F13 C30 C29 119.48(14) . . ?
F13 C30 C31 119.73(14) . . ?
C29 C30 C31 120.78(13) . . ?
F14 C31 C32 119.85(14) . . ?
F14 C31 C30 120.79(13) . . ?
C32 C31 C30 119.33(14) . . ?
F15 C32 C31 119.05(13) . . ?
F15 C32 C27 119.76(12) . . ?
C31 C32 C27 121.18(14) . . ?
N1 B1 O2 105.98(10) . . ?
N1 B1 C9 108.15(11) . . ?
O2 B1 C9 107.13(11) . . ?
N1 B1 C3 115.10(11) . . ?
O2 B1 C3 102.58(10) . . ?
C9 B1 C3 116.91(11) . . ?
C1 N1 C15 115.88(11) . . ?
C1 N1 B1 122.64(11) . . ?
C15 N1 B1 121.12(11) . . ?
C2 N2 C21 121.83(11) . . ?
C2 N2 C1 122.64(11) . . ?
C21 N2 C1 115.46(10) . . ?
C2 O2 B1 117.99(10) . . ?

_refine_diff_density_max         0.296
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_MM281
_database_code_depnum_ccdc_archive 'CCDC 1907921'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 cyclo-[B(C6F5)2N(C10H11)C(O)N(C10H11)C(C6F5)O]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 B F15 N2 O2'
_chemical_formula_sum            'C32 H22 B F15 N2 O2'
_chemical_formula_weight         762.32

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   16.6110(5)
_cell_length_b                   10.3630(2)
_cell_length_c                   36.6152(9)
_cell_angle_alpha                90
_cell_angle_beta                 103.060(2)
_cell_angle_gamma                90
_cell_volume                     6139.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13869
_cell_measurement_theta_min      4.9410
_cell_measurement_theta_max      75.9420

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_F_000             3072
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.480
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            31445
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         4.960
_diffrn_reflns_theta_max         76.328
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6370
_reflns_number_gt                5962
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0810P)²+39.5903P] 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         6370
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.2117
_refine_ls_wR_factor_gt          0.2053
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_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
B1 B 0.2874(2) 0.3981(3) 0.13143(11) 0.0236(7) Uani 1 1 d . . . . .
N1 N 0.22857(17) 0.4540(3) 0.15416(8) 0.0224(6) Uani 1 1 d . . . . .
N2 N 0.21752(16) 0.6486(2) 0.11883(7) 0.0193(5) Uani 1 1 d . . . . .
O1 O 0.13357(15) 0.6097(2) 0.15989(7) 0.0266(5) Uani 1 1 d . . . . .
O2 O 0.32345(15) 0.5139(2) 0.11372(7) 0.0268(5) Uani 1 1 d . . . . .
C1 C 0.1879(2) 0.5661(3) 0.14645(9) 0.0205(6) Uani 1 1 d . . . . .
C2 C 0.28566(19) 0.6213(3) 0.10793(9) 0.0208(6) Uani 1 1 d . . . . .
C3 C 0.3679(2) 0.3334(3) 0.15947(10) 0.0253(7) Uani 1 1 d . . . . .
C4 C 0.4305(2) 0.4098(3) 0.18007(11) 0.0302(8) Uani 1 1 d . . . . .
C5 C 0.5020(2) 0.3613(4) 0.20320(11) 0.0320(8) Uani 1 1 d . . . . .
C6 C 0.5128(2) 0.2299(4) 0.20713(9) 0.0266(7) Uani 1 1 d . . . . .
C7 C 0.4507(2) 0.1498(3) 0.18846(9) 0.0252(7) Uani 1 1 d . . . . .
C8 C 0.3810(2) 0.2020(3) 0.16547(10) 0.0249(7) Uani 1 1 d . . . . .
C9 C 0.2446(2) 0.3109(3) 0.09457(10) 0.0239(7) Uani 1 1 d . . . . .
C10 C 0.2931(2) 0.2421(3) 0.07480(10) 0.0260(7) Uani 1 1 d . . . . .
C11 C 0.2616(2) 0.1704(4) 0.04309(10) 0.0312(8) Uani 1 1 d . . . . .
C12 C 0.1778(2) 0.1658(4) 0.02896(10) 0.0307(8) Uani 1 1 d . . . . .
C13 C 0.1271(2) 0.2355(4) 0.04658(10) 0.0303(8) Uani 1 1 d . . . . .
C14 C 0.1608(2) 0.3060(3) 0.07813(10) 0.0263(7) Uani 1 1 d . . . . .
C15 C 0.2099(2) 0.3766(3) 0.18585(10) 0.0274(7) Uani 1 1 d . . . . .
H15 H 0.244704 0.296982 0.187789 0.033 Uiso 1 1 calc R U . . .
C16 C 0.2377(3) 0.4470(4) 0.22294(11) 0.0379(9) Uani 1 1 d . . . . .
H16A H 0.205448 0.527643 0.222365 0.045 Uiso 1 1 calc R U . . .
H16B H 0.296764 0.470516 0.226692 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2256(3) 0.3628(6) 0.25546(13) 0.0553(13) Uani 1 1 d . . . . .
H17A H 0.262904 0.287223 0.257874 0.066 Uiso 1 1 calc R U . . .
H17B H 0.240366 0.412746 0.279077 0.066 Uiso 1 1 calc R U . . .
C18 C 0.1364(4) 0.3165(5) 0.24941(14) 0.0542(13) Uani 1 1 d . . . . .
H18A H 0.131112 0.258304 0.270189 0.065 Uiso 1 1 calc R U . . .
H18B H 0.099677 0.391560 0.249686 0.065 Uiso 1 1 calc R U . . .
C19 C 0.1095(3) 0.2455(4) 0.21238(14) 0.0454(11) Uani 1 1 d . . . . .
H19A H 0.050689 0.220313 0.208654 0.054 Uiso 1 1 calc R U . . .
H19B H 0.142647 0.165840 0.213010 0.054 Uiso 1 1 calc R U . . .
C20 C 0.1206(2) 0.3305(4) 0.17959(11) 0.0323(8) Uani 1 1 d . . . . .
H20A H 0.105724 0.280795 0.155935 0.039 Uiso 1 1 calc R U . . .
H20B H 0.083218 0.406020 0.177335 0.039 Uiso 1 1 calc R U . . .
C21 C 0.1710(2) 0.7724(3) 0.10685(9) 0.0202(6) Uani 1 1 d . . . . .
H21 H 0.198911 0.813543 0.088294 0.024 Uiso 1 1 calc R U . . .
C22 C 0.1774(2) 0.8694(3) 0.13862(10) 0.0273(7) Uani 1 1 d . . . . .
H22A H 0.236173 0.883794 0.150959 0.033 Uiso 1 1 calc R U . . .
H22B H 0.148811 0.835402 0.157574 0.033 Uiso 1 1 calc R U . . .
C23 C 0.1376(3) 0.9968(3) 0.12268(12) 0.0355(8) Uani 1 1 d . . . . .
H23A H 0.138277 1.058069 0.143485 0.043 Uiso 1 1 calc R U . . .
H23B H 0.170363 1.035001 0.105914 0.043 Uiso 1 1 calc R U . . .
C24 C 0.0487(3) 0.9769(4) 0.10084(12) 0.0385(9) Uani 1 1 d . . . . .
H24A H 0.026119 1.059869 0.089591 0.046 Uiso 1 1 calc R U . . .
H24B H 0.014512 0.948155 0.118205 0.046 Uiso 1 1 calc R U . . .
C25 C 0.0442(2) 0.8765(4) 0.06987(11) 0.0336(8) Uani 1 1 d . . . . .
H25A H 0.074115 0.908870 0.051218 0.040 Uiso 1 1 calc R U . . .
H25B H -0.014305 0.862804 0.056903 0.040 Uiso 1 1 calc R U . . .
C26 C 0.0820(2) 0.7479(3) 0.08592(9) 0.0252(7) Uani 1 1 d . . . . .
H26A H 0.049954 0.711584 0.103234 0.030 Uiso 1 1 calc R U . . .
H26B H 0.080779 0.685265 0.065381 0.030 Uiso 1 1 calc R U . . .
C27 C 0.3280(2) 0.7167(3) 0.08805(9) 0.0229(7) Uani 1 1 d . . . . .
C28 C 0.3271(2) 0.7028(4) 0.05038(10) 0.0297(7) Uani 1 1 d . . . . .
C29 C 0.3708(3) 0.7882(5) 0.03286(11) 0.0403(10) Uani 1 1 d . . . . .
C30 C 0.4157(3) 0.8863(4) 0.05297(13) 0.0402(10) Uani 1 1 d . . . . .
C31 C 0.4188(2) 0.9010(4) 0.09037(13) 0.0347(9) Uani 1 1 d . . . . .
C32 C 0.3750(2) 0.8154(3) 0.10755(11) 0.0283(7) Uani 1 1 d . . . . .
F1 F 0.42398(16) 0.5402(2) 0.17889(7) 0.0428(6) Uani 1 1 d . . . . .
F2 F 0.56094(16) 0.4404(3) 0.22193(8) 0.0482(6) Uani 1 1 d . . . . .
F3 F 0.58013(13) 0.1806(2) 0.22994(6) 0.0354(5) Uani 1 1 d . . . . .
F4 F 0.45794(15) 0.0221(2) 0.19359(6) 0.0361(5) Uani 1 1 d . . . . .
F5 F 0.32260(13) 0.1172(2) 0.14825(6) 0.0330(5) Uani 1 1 d . . . . .
F6 F 0.37597(13) 0.2444(2) 0.08639(6) 0.0356(5) Uani 1 1 d . . . . .
F7 F 0.31240(15) 0.1064(3) 0.02557(6) 0.0421(6) Uani 1 1 d . . . . .
F8 F 0.14612(16) 0.0975(3) -0.00195(7) 0.0471(6) Uani 1 1 d . . . . .
F9 F 0.04502(14) 0.2324(3) 0.03264(7) 0.0423(6) Uani 1 1 d . . . . .
F10 F 0.10554(14) 0.3732(2) 0.09278(7) 0.0405(6) Uani 1 1 d . . . . .
F11 F 0.38054(15) 0.8278(2) 0.14434(6) 0.0397(5) Uani 1 1 d . . . . .
F12 F 0.46305(16) 0.9951(2) 0.11003(9) 0.0510(7) Uani 1 1 d . . . . .
F13 F 0.45719(17) 0.9680(3) 0.03589(9) 0.0590(9) Uani 1 1 d . . . . .
F14 F 0.36906(19) 0.7729(4) -0.00362(7) 0.0626(9) Uani 1 1 d . . . . .
F15 F 0.28288(16) 0.6073(3) 0.03088(7) 0.0449(6) Uani 1 1 d . . . . .


_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
B1 N1 1.533(5) . ?
B1 O2 1.547(4) . ?
B1 C3 1.634(5) . ?
B1 C9 1.646(5) . ?
N1 C1 1.342(4) . ?
N1 C15 1.500(4) . ?
N2 C2 1.313(4) . ?
N2 C1 1.490(4) . ?
N2 C21 1.510(4) . ?
O1 C1 1.208(4) . ?
O2 C2 1.272(4) . ?
C2 C27 1.495(4) . ?
C3 C4 1.388(5) . ?
C3 C8 1.389(5) . ?
C4 F1 1.356(4) . ?
C4 C5 1.388(5) . ?
C5 F2 1.341(4) . ?
C5 C6 1.377(5) . ?
C6 F3 1.337(4) . ?
C6 C7 1.378(5) . ?
C7 F4 1.338(4) . ?
C7 C8 1.379(5) . ?
C8 F5 1.354(4) . ?
C9 C14 1.388(5) . ?
C9 C10 1.394(5) . ?
C10 F6 1.345(4) . ?
C10 C11 1.379(5) . ?
C11 F7 1.344(4) . ?
C11 C12 1.372(5) . ?
C12 F8 1.338(4) . ?
C12 C13 1.375(5) . ?
C13 F9 1.344(4) . ?
C13 C14 1.375(5) . ?
C14 F10 1.355(4) . ?
C15 C16 1.519(6) . ?
C15 C20 1.527(5) . ?
C15 H15 1.0000 . ?
C16 C17 1.526(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.525(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.519(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.533(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.523(4) . ?
C21 C26 1.525(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.532(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.526(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.528(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.533(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.383(5) . ?
C27 C32 1.384(5) . ?
C28 F15 1.339(5) . ?
C28 C29 1.390(6) . ?
C29 F14 1.339(5) . ?
C29 C30 1.373(7) . ?
C30 F13 1.333(4) . ?
C30 C31 1.367(6) . ?
C31 F12 1.331(5) . ?
C31 C32 1.384(5) . ?
C32 F11 1.335(4) . ?

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
N1 B1 O2 106.8(3) . . ?
N1 B1 C3 110.2(3) . . ?
O2 B1 C3 104.0(3) . . ?
N1 B1 C9 116.3(3) . . ?
O2 B1 C9 102.6(3) . . ?
C3 B1 C9 115.5(3) . . ?
C1 N1 C15 116.4(3) . . ?
C1 N1 B1 124.4(3) . . ?
C15 N1 B1 119.1(3) . . ?
C2 N2 C1 121.5(3) . . ?
C2 N2 C21 120.9(3) . . ?
C1 N2 C21 117.3(2) . . ?
C2 O2 B1 121.7(3) . . ?
O1 C1 N1 128.7(3) . . ?
O1 C1 N2 117.0(3) . . ?
N1 C1 N2 114.3(3) . . ?
O2 C2 N2 124.4(3) . . ?
O2 C2 C27 113.0(3) . . ?
N2 C2 C27 122.6(3) . . ?
C4 C3 C8 113.7(3) . . ?
C4 C3 B1 120.9(3) . . ?
C8 C3 B1 125.4(3) . . ?
F1 C4 C5 115.6(3) . . ?
F1 C4 C3 120.4(3) . . ?
C5 C4 C3 123.9(3) . . ?
F2 C5 C6 119.3(4) . . ?
F2 C5 C4 121.0(3) . . ?
C6 C5 C4 119.7(3) . . ?
F3 C6 C5 120.9(3) . . ?
F3 C6 C7 120.4(3) . . ?
C5 C6 C7 118.6(3) . . ?
F4 C7 C6 119.5(3) . . ?
F4 C7 C8 120.6(3) . . ?
C6 C7 C8 119.8(3) . . ?
F5 C8 C7 116.4(3) . . ?
F5 C8 C3 119.5(3) . . ?
C7 C8 C3 124.1(3) . . ?
C14 C9 C10 113.4(3) . . ?
C14 C9 B1 125.5(3) . . ?
C10 C9 B1 120.9(3) . . ?
F6 C10 C11 116.2(3) . . ?
F6 C10 C9 119.8(3) . . ?
C11 C10 C9 124.0(3) . . ?
F7 C11 C12 119.8(3) . . ?
F7 C11 C10 120.5(3) . . ?
C12 C11 C10 119.7(3) . . ?
F8 C12 C11 120.5(3) . . ?
F8 C12 C13 120.6(3) . . ?
C11 C12 C13 118.8(3) . . ?
F9 C13 C14 121.1(3) . . ?
F9 C13 C12 119.0(3) . . ?
C14 C13 C12 119.8(3) . . ?
F10 C14 C13 115.0(3) . . ?
F10 C14 C9 120.8(3) . . ?
C13 C14 C9 124.2(3) . . ?
N1 C15 C16 111.1(3) . . ?
N1 C15 C20 114.5(3) . . ?
C16 C15 C20 111.9(3) . . ?
N1 C15 H15 106.2 . . ?
C16 C15 H15 106.2 . . ?
C20 C15 H15 106.2 . . ?
C15 C16 C17 110.8(4) . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 111.2(4) . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C19 C18 C17 111.2(4) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 111.0(4) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C15 C20 C19 110.3(3) . . ?
C15 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
C15 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
N2 C21 C22 113.3(3) . . ?
N2 C21 C26 112.3(3) . . ?
C22 C21 C26 112.7(3) . . ?
N2 C21 H21 105.9 . . ?
C22 C21 H21 105.9 . . ?
C26 C21 H21 105.9 . . ?
C21 C22 C23 109.2(3) . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C22 111.5(3) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 111.2(3) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.1(3) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C21 C26 C25 108.4(3) . . ?
C21 C26 H26A 110.0 . . ?
C25 C26 H26A 110.0 . . ?
C21 C26 H26B 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C28 C27 C32 118.0(3) . . ?
C28 C27 C2 121.1(3) . . ?
C32 C27 C2 120.7(3) . . ?
F15 C28 C27 119.3(3) . . ?
F15 C28 C29 120.4(3) . . ?
C27 C28 C29 120.3(4) . . ?
F14 C29 C30 120.6(4) . . ?
F14 C29 C28 119.3(4) . . ?
C30 C29 C28 120.1(4) . . ?
F13 C30 C31 119.5(4) . . ?
F13 C30 C29 119.7(4) . . ?
C31 C30 C29 120.8(4) . . ?
F12 C31 C30 120.9(4) . . ?
F12 C31 C32 120.4(4) . . ?
C30 C31 C32 118.7(4) . . ?
F11 C32 C27 119.6(3) . . ?
F11 C32 C31 118.3(3) . . ?
C27 C32 C31 122.1(4) . . ?

_refine_diff_density_max         0.656
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_MM464
_database_code_depnum_ccdc_archive 'CCDC 1907922'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 cyclo-[B(C6F5)2N(C3H6)C(O)N(C3H6)C(C6F5)O]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H10 B F15 N2 O2'
_chemical_formula_sum            'C26 H10 B F15 N2 O2'
_chemical_formula_weight         678.17

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.63710(10)
_cell_length_b                   20.2199(2)
_cell_length_c                   15.13590(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.8880(10)
_cell_angle_gamma                90
_cell_volume                     2637.27(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    19580
_cell_measurement_theta_min      3.6110
_cell_measurement_theta_max      76.1100

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.639
_shelx_estimated_absorpt_T_min   0.560
_shelx_estimated_absorpt_T_max   0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74252
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            32653
_diffrn_reflns_av_unetI/netI     0.0122
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.653
_diffrn_reflns_theta_max         76.081
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5481
_reflns_number_gt                5083
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0475P)²+0.9791P] 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         5481
_refine_ls_number_parameters     431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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
B1 B 0.02081(15) 0.72970(7) 0.32241(9) 0.0270(3) Uani 1 1 d . . . . .
N1 N -0.06453(12) 0.70635(5) 0.40209(7) 0.0273(2) Uani 1 1 d . . . . .
C1 C -0.19689(14) 0.73282(6) 0.42481(8) 0.0274(2) Uani 1 1 d . . . . .
O1 O -0.26433(11) 0.72397(5) 0.49114(6) 0.0362(2) Uani 1 1 d . . . . .
N2 N -0.27143(12) 0.77768(5) 0.35743(7) 0.0275(2) Uani 1 1 d . . . . .
O2 O -0.10813(10) 0.75043(5) 0.25136(6) 0.0305(2) Uani 1 1 d . . . . .
C2 C -0.22879(14) 0.77888(6) 0.27566(8) 0.0266(2) Uani 1 1 d . . . . .
C3 C 0.11800(14) 0.79870(6) 0.33879(8) 0.0289(3) Uani 1 1 d . . . . .
C4 C 0.14108(16) 0.83250(7) 0.41815(9) 0.0354(3) Uani 1 1 d . . . . .
C5 C 0.21005(19) 0.89437(8) 0.42540(12) 0.0476(4) Uani 1 1 d . . . . .
C6 C 0.25832(19) 0.92499(7) 0.35110(14) 0.0513(4) Uani 1 1 d . . . . .
C7 C 0.23923(18) 0.89362(7) 0.27103(12) 0.0458(4) Uani 1 1 d . . . . .
C8 C 0.17212(16) 0.83182(7) 0.26634(9) 0.0351(3) Uani 1 1 d . . . . .
C9 C 0.11580(14) 0.66933(6) 0.28110(8) 0.0276(2) Uani 1 1 d . . . . .
C10 C 0.27436(14) 0.65998(6) 0.29732(8) 0.0292(3) Uani 1 1 d . . . . .
C11 C 0.35438(15) 0.60663(7) 0.26647(9) 0.0343(3) Uani 1 1 d . . . . .
C12 C 0.27514(17) 0.55929(7) 0.21636(10) 0.0376(3) Uani 1 1 d . . . . .
C13 C 0.11741(17) 0.56577(7) 0.19797(9) 0.0366(3) Uani 1 1 d . . . . .
C14 C 0.04165(14) 0.61965(7) 0.23047(9) 0.0323(3) Uani 1 1 d . . . . .
C15 C 0.01170(15) 0.66218(7) 0.46904(9) 0.0332(3) Uani 1 1 d . . . . .
H15A H -0.000043 0.681302 0.528428 0.040 Uiso 1 1 calc R U . . .
H15B H 0.124033 0.660608 0.459835 0.040 Uiso 1 1 calc R U . . .
C16 C -0.0500(2) 0.59300(8) 0.46765(11) 0.0460(4) Uani 1 1 d . . . . .
H16 H -0.002169 0.563154 0.509592 0.055 Uiso 1 1 calc R U . . .
C17 C -0.1627(2) 0.56919(8) 0.41492(12) 0.0505(4) Uani 1 1 d . . . . .
H17A H -0.214611 0.596877 0.371714 0.061 Uiso 1 1 calc R U . . .
H17B H -0.192646 0.524198 0.419840 0.061 Uiso 1 1 calc R U . . .
C18 C -0.4003(15) 0.8188(6) 0.3866(7) 0.0341(10) Uani 0.824(7) 1 d . . P A 1
H18A H -0.465381 0.833935 0.334144 0.041 Uiso 0.824(7) 1 calc R U P A 1
H18B H -0.466209 0.791707 0.423653 0.041 Uiso 0.824(7) 1 calc R U P A 1
C19 C -0.3421(7) 0.8761(2) 0.4373(2) 0.0511(8) Uani 0.824(7) 1 d . . P A 1
H19 H -0.281806 0.907725 0.408360 0.061 Uiso 0.824(7) 1 calc R U P A 1
C20 C -0.3681(6) 0.88647(15) 0.5203(2) 0.1154(19) Uani 0.824(7) 1 d . . P A 1
H20A H -0.428028 0.855729 0.550951 0.138 Uiso 0.824(7) 1 calc R U P A 1
H20B H -0.327182 0.924729 0.549828 0.138 Uiso 0.824(7) 1 calc R U P A 1
C18A C -0.407(8) 0.813(3) 0.395(4) 0.0341(10) Uani 0.176(7) 1 d . . P A 2
H18C H -0.468309 0.781219 0.428421 0.041 Uiso 0.176(7) 1 calc R U P A 2
H18D H -0.476340 0.831377 0.346191 0.041 Uiso 0.176(7) 1 calc R U P A 2
C19A C -0.346(4) 0.8720(14) 0.4599(15) 0.0511(8) Uani 0.176(7) 1 d . . P A 2
H19A H -0.414864 0.886421 0.502156 0.061 Uiso 0.176(7) 1 calc R U P A 2
C20A C -0.2212(15) 0.9001(6) 0.4613(9) 0.066(4) Uani 0.176(7) 1 d . . P A 2
H20C H -0.147182 0.887859 0.420639 0.079 Uiso 0.176(7) 1 calc R U P A 2
H20D H -0.198007 0.934440 0.502985 0.079 Uiso 0.176(7) 1 calc R U P A 2
C21 C -0.32233(14) 0.81526(7) 0.20457(8) 0.0292(3) Uani 1 1 d . . . . .
C22 C -0.28190(17) 0.87860(7) 0.18121(9) 0.0369(3) Uani 1 1 d . . . . .
C23 C -0.3651(2) 0.91208(8) 0.11416(10) 0.0463(4) Uani 1 1 d . . . . .
C24 C -0.48638(19) 0.88071(9) 0.06770(9) 0.0467(4) Uani 1 1 d . . . . .
C25 C -0.52619(16) 0.81713(9) 0.08849(9) 0.0400(3) Uani 1 1 d . . . . .
C26 C -0.44513(14) 0.78509(7) 0.15742(8) 0.0322(3) Uani 1 1 d . . . . .
F1 F 0.09573(12) 0.80640(5) 0.49399(6) 0.0480(2) Uani 1 1 d . . . . .
F2 F 0.22875(15) 0.92446(6) 0.50413(8) 0.0743(4) Uani 1 1 d . . . . .
F3 F 0.32352(15) 0.98486(5) 0.35647(11) 0.0797(4) Uani 1 1 d . . . . .
F4 F 0.28443(14) 0.92343(5) 0.19739(8) 0.0684(3) Uani 1 1 d . . . . .
F5 F 0.15755(11) 0.80311(5) 0.18567(6) 0.0480(2) Uani 1 1 d . . . . .
F6 F 0.35928(9) 0.70398(4) 0.34717(6) 0.03817(19) Uani 1 1 d . . . . .
F7 F 0.50730(10) 0.60039(5) 0.28512(7) 0.0498(2) Uani 1 1 d . . . . .
F8 F 0.35073(11) 0.50713(5) 0.18642(8) 0.0554(3) Uani 1 1 d . . . . .
F9 F 0.03963(11) 0.51927(5) 0.14983(7) 0.0521(2) Uani 1 1 d . . . . .
F10 F -0.11296(9) 0.62211(5) 0.21149(6) 0.0443(2) Uani 1 1 d . . . . .
F11 F -0.16031(12) 0.90838(4) 0.22507(7) 0.0506(2) Uani 1 1 d . . . . .
F12 F -0.32796(17) 0.97431(5) 0.09546(8) 0.0693(3) Uani 1 1 d . . . . .
F13 F -0.56606(15) 0.91213(6) 0.00187(7) 0.0717(4) Uani 1 1 d . . . . .
F14 F -0.63974(11) 0.78586(6) 0.04138(6) 0.0575(3) Uani 1 1 d . . . . .
F15 F -0.48417(10) 0.72280(5) 0.17699(6) 0.0433(2) Uani 1 1 d . . . . .


_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
B1 N1 1.5302(16) . ?
B1 O2 1.5524(15) . ?
B1 C9 1.6198(18) . ?
B1 C3 1.6385(19) . ?
N1 C1 1.3285(16) . ?
N1 C15 1.4722(15) . ?
C1 O1 1.2077(16) . ?
C1 N2 1.4794(15) . ?
N2 C2 1.3153(16) . ?
N2 C18 1.480(13) . ?
N2 C18A 1.52(6) . ?
O2 C2 1.2666(15) . ?
C2 C21 1.4946(16) . ?
C3 C4 1.3845(19) . ?
C3 C8 1.3925(18) . ?
C4 F1 1.3456(16) . ?
C4 C5 1.387(2) . ?
C5 F2 1.338(2) . ?
C5 C6 1.373(3) . ?
C6 F3 1.3353(18) . ?
C6 C7 1.368(3) . ?
C7 F4 1.3479(18) . ?
C7 C8 1.377(2) . ?
C8 F5 1.3502(17) . ?
C9 C10 1.3877(17) . ?
C9 C14 1.3927(18) . ?
C10 F6 1.3505(15) . ?
C10 C11 1.3796(19) . ?
C11 F7 1.3378(15) . ?
C11 C12 1.375(2) . ?
C12 F8 1.3358(16) . ?
C12 C13 1.378(2) . ?
C13 F9 1.3416(16) . ?
C13 C14 1.379(2) . ?
C14 F10 1.3477(15) . ?
C15 C16 1.497(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.308(2) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9500 . ?
C17 H17B 0.9500 . ?
C18 C19 1.462(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.307(5) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9500 . ?
C20 H20B 0.9500 . ?
C18A C19A 1.61(8) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C19A C20A 1.22(3) . ?
C19A H19A 0.9500 . ?
C20A H20C 0.9500 . ?
C20A H20D 0.9500 . ?
C21 C26 1.3797(19) . ?
C21 C22 1.380(2) . ?
C22 F11 1.3460(17) . ?
C22 C23 1.381(2) . ?
C23 F12 1.3335(19) . ?
C23 C24 1.376(3) . ?
C24 F13 1.3331(16) . ?
C24 C25 1.373(3) . ?
C25 F14 1.3324(18) . ?
C25 C26 1.3781(18) . ?
C26 F15 1.3420(17) . ?

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
N1 B1 O2 105.55(9) . . ?
N1 B1 C9 110.81(10) . . ?
O2 B1 C9 107.12(10) . . ?
N1 B1 C3 114.38(10) . . ?
O2 B1 C3 102.18(10) . . ?
C9 B1 C3 115.62(10) . . ?
C1 N1 C15 114.76(10) . . ?
C1 N1 B1 123.28(10) . . ?
C15 N1 B1 120.85(10) . . ?
O1 C1 N1 128.87(12) . . ?
O1 C1 N2 116.87(11) . . ?
N1 C1 N2 114.23(10) . . ?
C2 N2 C1 121.56(10) . . ?
C2 N2 C18 122.3(4) . . ?
C1 N2 C18 116.1(4) . . ?
C2 N2 C18A 128(2) . . ?
C1 N2 C18A 109.9(19) . . ?
C2 O2 B1 119.15(9) . . ?
O2 C2 N2 123.60(11) . . ?
O2 C2 C21 115.45(10) . . ?
N2 C2 C21 120.95(11) . . ?
C4 C3 C8 114.18(13) . . ?
C4 C3 B1 126.42(11) . . ?
C8 C3 B1 119.09(12) . . ?
F1 C4 C3 120.88(12) . . ?
F1 C4 C5 115.76(13) . . ?
C3 C4 C5 123.35(14) . . ?
F2 C5 C6 119.97(15) . . ?
F2 C5 C4 120.40(15) . . ?
C6 C5 C4 119.63(15) . . ?
F3 C6 C7 119.95(16) . . ?
F3 C6 C5 120.60(17) . . ?
C7 C6 C5 119.45(14) . . ?
F4 C7 C6 120.07(15) . . ?
F4 C7 C8 120.51(16) . . ?
C6 C7 C8 119.42(14) . . ?
F5 C8 C7 116.73(13) . . ?
F5 C8 C3 119.32(13) . . ?
C7 C8 C3 123.94(14) . . ?
C10 C9 C14 114.24(12) . . ?
C10 C9 B1 123.64(11) . . ?
C14 C9 B1 121.99(11) . . ?
F6 C10 C11 116.02(11) . . ?
F6 C10 C9 120.07(11) . . ?
C11 C10 C9 123.90(12) . . ?
F7 C11 C12 119.89(12) . . ?
F7 C11 C10 120.83(12) . . ?
C12 C11 C10 119.28(12) . . ?
F8 C12 C11 120.03(13) . . ?
F8 C12 C13 120.39(13) . . ?
C11 C12 C13 119.58(12) . . ?
F9 C13 C12 119.66(13) . . ?
F9 C13 C14 121.02(13) . . ?
C12 C13 C14 119.32(13) . . ?
F10 C14 C13 116.13(12) . . ?
F10 C14 C9 120.18(12) . . ?
C13 C14 C9 123.68(12) . . ?
N1 C15 C16 114.52(11) . . ?
N1 C15 H15A 108.6 . . ?
C16 C15 H15A 108.6 . . ?
N1 C15 H15B 108.6 . . ?
C16 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C15 127.04(14) . . ?
C17 C16 H16 116.5 . . ?
C15 C16 H16 116.5 . . ?
C16 C17 H17A 120.0 . . ?
C16 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
C19 C18 N2 111.3(9) . . ?
C19 C18 H18A 109.4 . . ?
N2 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
N2 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C20 C19 C18 123.8(5) . . ?
C20 C19 H19 118.1 . . ?
C18 C19 H19 118.1 . . ?
C19 C20 H20A 120.0 . . ?
C19 C20 H20B 120.0 . . ?
H20A C20 H20B 120.0 . . ?
N2 C18A C19A 110(4) . . ?
N2 C18A H18C 109.6 . . ?
C19A C18A H18C 109.6 . . ?
N2 C18A H18D 109.6 . . ?
C19A C18A H18D 109.6 . . ?
H18C C18A H18D 108.1 . . ?
C20A C19A C18A 128(3) . . ?
C20A C19A H19A 116.1 . . ?
C18A C19A H19A 116.1 . . ?
C19A C20A H20C 120.0 . . ?
C19A C20A H20D 120.0 . . ?
H20C C20A H20D 120.0 . . ?
C26 C21 C22 118.48(12) . . ?
C26 C21 C2 120.92(12) . . ?
C22 C21 C2 120.49(12) . . ?
F11 C22 C21 119.43(12) . . ?
F11 C22 C23 119.55(14) . . ?
C21 C22 C23 121.02(14) . . ?
F12 C23 C24 120.81(14) . . ?
F12 C23 C22 119.86(16) . . ?
C24 C23 C22 119.33(15) . . ?
F13 C24 C25 119.54(16) . . ?
F13 C24 C23 119.91(16) . . ?
C25 C24 C23 120.55(13) . . ?
F14 C25 C24 120.56(13) . . ?
F14 C25 C26 119.98(15) . . ?
C24 C25 C26 119.44(14) . . ?
F15 C26 C25 119.08(13) . . ?
F15 C26 C21 119.77(11) . . ?
C25 C26 C21 121.13(14) . . ?

_refine_diff_density_max         0.258
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_MM368
_database_code_depnum_ccdc_archive 'CCDC 1907923'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 cyclo-[B(C6F5)2N(C6H11)C(O)N(C6H5)C(C6F5)O]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H16 B F15 N2 O2'
_chemical_formula_sum            'C32 H16 B F15 N2 O2'
_chemical_formula_weight         756.28

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.9196(2)
_cell_length_b                   9.8620(2)
_cell_length_c                   22.3185(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.685(2)
_cell_angle_gamma                90
_cell_volume                     3042.94(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7122
_cell_measurement_theta_min      3.9530
_cell_measurement_theta_max      75.8900

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.492
_shelx_estimated_absorpt_T_min   0.818
_shelx_estimated_absorpt_T_max   0.943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            25771
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.989
_diffrn_reflns_theta_max         76.365
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6309
_reflns_number_gt                4956
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0618P)²+0.8470P] 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         6309
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1200
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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
B1 B 0.14308(13) 0.4305(2) 0.18007(9) 0.0316(4) Uani 1 1 d . . . . .
N1 N 0.15407(10) 0.52326(15) 0.12617(7) 0.0325(3) Uani 1 1 d . . . . .
N2 N 0.28286(10) 0.38281(15) 0.10377(7) 0.0325(3) Uani 1 1 d . . . . .
O1 O 0.24340(10) 0.57557(15) 0.04865(7) 0.0467(3) Uani 1 1 d . . . . .
O2 O 0.18076(8) 0.28811(12) 0.16404(6) 0.0333(3) Uani 1 1 d . . . . .
F1 F 0.30459(8) 0.64025(13) 0.20138(6) 0.0456(3) Uani 1 1 d . . . . .
F2 F 0.42442(8) 0.66669(14) 0.30110(6) 0.0531(3) Uani 1 1 d . . . . .
F3 F 0.40674(9) 0.50776(18) 0.39911(6) 0.0629(4) Uani 1 1 d . . . . .
F4 F 0.26417(10) 0.31855(19) 0.39333(6) 0.0668(4) Uani 1 1 d . . . . .
F5 F 0.14075(8) 0.28942(13) 0.29328(5) 0.0472(3) Uani 1 1 d . . . . .
F6 F 0.03113(7) 0.56734(12) 0.26807(6) 0.0444(3) Uani 1 1 d . . . . .
F7 F -0.15638(8) 0.53173(14) 0.27757(6) 0.0501(3) Uani 1 1 d . . . . .
F8 F -0.26374(8) 0.35993(15) 0.20361(7) 0.0587(4) Uani 1 1 d . . . . .
F9 F -0.18013(9) 0.22019(16) 0.11777(7) 0.0640(4) Uani 1 1 d . . . . .
F10 F 0.00658(8) 0.25476(14) 0.10581(6) 0.0489(3) Uani 1 1 d . . . . .
F11 F 0.36379(9) 0.17664(15) 0.23626(6) 0.0527(3) Uani 1 1 d . . . . .
F12 F 0.45404(10) -0.06698(18) 0.23773(8) 0.0722(5) Uani 1 1 d . . . . .
F13 F 0.44216(11) -0.22034(15) 0.13657(9) 0.0776(5) Uani 1 1 d . . . . .
F14 F 0.33457(13) -0.13442(15) 0.03437(8) 0.0724(4) Uani 1 1 d . . . . .
F15 F 0.24033(9) 0.10297(13) 0.03340(6) 0.0506(3) Uani 1 1 d . . . . .
C1 C 0.22323(12) 0.50792(18) 0.09020(8) 0.0349(4) Uani 1 1 d . . . . .
C2 C 0.25230(11) 0.28038(18) 0.13396(8) 0.0306(3) Uani 1 1 d . . . . .
C3 C 0.21384(11) 0.46487(19) 0.24230(8) 0.0336(4) Uani 1 1 d . . . . .
C4 C 0.28879(12) 0.55845(19) 0.24769(9) 0.0363(4) Uani 1 1 d . . . . .
C5 C 0.35322(12) 0.5743(2) 0.29942(10) 0.0411(4) Uani 1 1 d . . . . .
C6 C 0.34474(13) 0.4949(2) 0.34856(9) 0.0456(5) Uani 1 1 d . . . . .
C7 C 0.27201(14) 0.3991(2) 0.34583(9) 0.0453(5) Uani 1 1 d . . . . .
C8 C 0.20926(12) 0.3867(2) 0.29355(9) 0.0383(4) Uani 1 1 d . . . . .
C9 C 0.02928(11) 0.40893(18) 0.18792(8) 0.0314(3) Uani 1 1 d . . . . .
C10 C -0.01755(12) 0.47790(19) 0.23028(8) 0.0340(4) Uani 1 1 d . . . . .
C11 C -0.11489(12) 0.4621(2) 0.23590(9) 0.0384(4) Uani 1 1 d . . . . .
C12 C -0.16907(12) 0.3750(2) 0.19816(10) 0.0427(4) Uani 1 1 d . . . . .
C13 C -0.12702(13) 0.3049(2) 0.15482(10) 0.0433(4) Uani 1 1 d . . . . .
C14 C -0.02953(13) 0.32370(19) 0.15044(9) 0.0366(4) Uani 1 1 d . . . . .
C15 C 0.08575(12) 0.63796(19) 0.11272(9) 0.0354(4) Uani 1 1 d . . . . .
H15 H 0.045486 0.637712 0.147022 0.042 Uiso 1 1 calc R U . . .
C16 C 0.01543(16) 0.6104(2) 0.05864(11) 0.0498(5) Uani 1 1 d . . . . .
H16A H -0.015425 0.521189 0.063423 0.060 Uiso 1 1 calc R U . . .
H16B H 0.050543 0.605582 0.022589 0.060 Uiso 1 1 calc R U . . .
C17 C -0.06186(16) 0.7176(2) 0.04886(11) 0.0530(5) Uani 1 1 d . . . . .
H17A H -0.101130 0.701390 0.009611 0.064 Uiso 1 1 calc R U . . .
H17B H -0.105190 0.709891 0.080867 0.064 Uiso 1 1 calc R U . . .
C18 C -0.0212(2) 0.8575(3) 0.04945(15) 0.0711(8) Uani 1 1 d . . . . .
H18A H -0.074677 0.923903 0.048591 0.085 Uiso 1 1 calc R U . . .
H18B H 0.011136 0.871252 0.012682 0.085 Uiso 1 1 calc R U . . .
C19 C 0.05015(15) 0.8835(2) 0.10403(11) 0.0477(5) Uani 1 1 d . . . . .
H19A H 0.015065 0.887325 0.140119 0.057 Uiso 1 1 calc R U . . .
H19B H 0.080806 0.972975 0.099683 0.057 Uiso 1 1 calc R U . . .
C20 C 0.12809(15) 0.7769(2) 0.11376(11) 0.0485(5) Uani 1 1 d . . . . .
H20A H 0.171459 0.784550 0.081770 0.058 Uiso 1 1 calc R U . . .
H20B H 0.167229 0.792467 0.153105 0.058 Uiso 1 1 calc R U . . .
C21 C 0.37361(12) 0.37331(19) 0.07743(9) 0.0369(4) Uani 1 1 d . . . . .
C22 C 0.45696(14) 0.4009(3) 0.11479(11) 0.0527(5) Uani 1 1 d . . . . .
H22 H 0.454474 0.428814 0.155319 0.063 Uiso 1 1 calc R U . . .
C23 C 0.54526(16) 0.3868(3) 0.09161(15) 0.0690(8) Uani 1 1 d . . . . .
H23 H 0.603861 0.405164 0.116564 0.083 Uiso 1 1 calc R U . . .
C24 C 0.54793(18) 0.3467(3) 0.03300(16) 0.0683(8) Uani 1 1 d . . . . .
H24 H 0.608360 0.336313 0.017658 0.082 Uiso 1 1 calc R U . . .
C25 C 0.4635(2) 0.3215(3) -0.00357(14) 0.0674(8) Uani 1 1 d . . . . .
H25 H 0.465917 0.294259 -0.044194 0.081 Uiso 1 1 calc R U . . .
C26 C 0.37452(17) 0.3355(2) 0.01835(11) 0.0509(5) Uani 1 1 d . . . . .
H26 H 0.315903 0.319287 -0.006928 0.061 Uiso 1 1 calc R U . . .
C27 C 0.30171(11) 0.14645(18) 0.13437(8) 0.0331(4) Uani 1 1 d . . . . .
C28 C 0.35477(12) 0.0993(2) 0.18647(9) 0.0390(4) Uani 1 1 d . . . . .
C29 C 0.40118(13) -0.0246(2) 0.18740(11) 0.0496(5) Uani 1 1 d . . . . .
C30 C 0.39511(15) -0.1025(2) 0.13616(13) 0.0534(6) Uani 1 1 d . . . . .
C31 C 0.34138(15) -0.0592(2) 0.08396(11) 0.0489(5) Uani 1 1 d . . . . .
C32 C 0.29452(13) 0.06454(19) 0.08387(9) 0.0393(4) Uani 1 1 d . . . . .


_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
B1 N1 1.533(2) . ?
B1 O2 1.555(2) . ?
B1 C9 1.628(2) . ?
B1 C3 1.642(3) . ?
N1 C1 1.332(2) . ?
N1 C15 1.486(2) . ?
N2 C2 1.312(2) . ?
N2 C21 1.457(2) . ?
N2 C1 1.498(2) . ?
O1 C1 1.202(2) . ?
O2 C2 1.266(2) . ?
F1 C4 1.349(2) . ?
F2 C5 1.343(2) . ?
F3 C6 1.344(2) . ?
F4 C7 1.340(3) . ?
F5 C8 1.352(2) . ?
F6 C10 1.347(2) . ?
F7 C11 1.340(2) . ?
F8 C12 1.346(2) . ?
F9 C13 1.337(2) . ?
F10 C14 1.350(2) . ?
F11 C28 1.341(2) . ?
F12 C29 1.336(3) . ?
F13 C30 1.334(2) . ?
F14 C31 1.326(3) . ?
F15 C32 1.335(2) . ?
C2 C27 1.489(2) . ?
C3 C8 1.387(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.386(3) . ?
C5 C6 1.364(3) . ?
C6 C7 1.381(3) . ?
C7 C8 1.379(3) . ?
C9 C14 1.384(3) . ?
C9 C10 1.387(2) . ?
C10 C11 1.384(2) . ?
C11 C12 1.367(3) . ?
C12 C13 1.374(3) . ?
C13 C14 1.384(3) . ?
C15 C16 1.488(3) . ?
C15 C20 1.491(3) . ?
C15 H15 1.0000 . ?
C16 C17 1.506(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.491(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.501(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.508(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C26 1.372(3) . ?
C21 C22 1.375(3) . ?
C22 C23 1.395(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.371(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.381(3) . ?
C27 C28 1.383(3) . ?
C28 C29 1.382(3) . ?
C29 C30 1.372(4) . ?
C30 C31 1.377(4) . ?
C31 C32 1.384(3) . ?

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
N1 B1 O2 106.93(13) . . ?
N1 B1 C9 110.47(14) . . ?
O2 B1 C9 105.37(13) . . ?
N1 B1 C3 115.84(15) . . ?
O2 B1 C3 101.29(13) . . ?
C9 B1 C3 115.56(14) . . ?
C1 N1 C15 117.09(15) . . ?
C1 N1 B1 123.39(14) . . ?
C15 N1 B1 119.52(13) . . ?
C2 N2 C21 120.38(14) . . ?
C2 N2 C1 122.19(14) . . ?
C21 N2 C1 117.21(14) . . ?
C2 O2 B1 118.90(14) . . ?
O1 C1 N1 130.70(17) . . ?
O1 C1 N2 116.07(15) . . ?
N1 C1 N2 113.20(15) . . ?
O2 C2 N2 123.21(15) . . ?
O2 C2 C27 116.19(15) . . ?
N2 C2 C27 120.60(14) . . ?
C8 C3 C4 113.86(17) . . ?
C8 C3 B1 120.15(16) . . ?
C4 C3 B1 125.56(16) . . ?
F1 C4 C5 115.03(16) . . ?
F1 C4 C3 121.28(17) . . ?
C5 C4 C3 123.68(18) . . ?
F2 C5 C6 119.97(18) . . ?
F2 C5 C4 120.25(19) . . ?
C6 C5 C4 119.77(18) . . ?
F3 C6 C5 120.9(2) . . ?
F3 C6 C7 119.8(2) . . ?
C5 C6 C7 119.28(18) . . ?
F4 C7 C8 120.98(19) . . ?
F4 C7 C6 119.85(18) . . ?
C8 C7 C6 119.17(19) . . ?
F5 C8 C7 116.36(18) . . ?
F5 C8 C3 119.39(17) . . ?
C7 C8 C3 124.24(18) . . ?
C14 C9 C10 114.69(15) . . ?
C14 C9 B1 121.91(15) . . ?
C10 C9 B1 123.33(15) . . ?
F6 C10 C11 116.30(16) . . ?
F6 C10 C9 120.37(14) . . ?
C11 C10 C9 123.31(17) . . ?
F7 C11 C12 119.89(16) . . ?
F7 C11 C10 120.73(18) . . ?
C12 C11 C10 119.38(18) . . ?
F8 C12 C11 119.30(19) . . ?
F8 C12 C13 120.68(19) . . ?
C11 C12 C13 120.01(16) . . ?
F9 C13 C12 119.98(17) . . ?
F9 C13 C14 121.06(19) . . ?
C12 C13 C14 118.96(18) . . ?
F10 C14 C13 115.91(17) . . ?
F10 C14 C9 120.44(16) . . ?
C13 C14 C9 123.64(18) . . ?
N1 C15 C16 111.70(16) . . ?
N1 C15 C20 117.00(15) . . ?
C16 C15 C20 113.72(17) . . ?
N1 C15 H15 104.3 . . ?
C16 C15 H15 104.3 . . ?
C20 C15 H15 104.3 . . ?
C15 C16 C17 112.38(19) . . ?
C15 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
C15 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 112.6(2) . . ?
C18 C17 H17A 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C17 C18 C19 112.3(2) . . ?
C17 C18 H18A 109.1 . . ?
C19 C18 H18A 109.1 . . ?
C17 C18 H18B 109.1 . . ?
C19 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C18 C19 C20 113.25(19) . . ?
C18 C19 H19A 108.9 . . ?
C20 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
C20 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C15 C20 C19 111.22(17) . . ?
C15 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C15 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C26 C21 C22 122.36(19) . . ?
C26 C21 N2 120.72(18) . . ?
C22 C21 N2 116.91(18) . . ?
C21 C22 C23 118.2(2) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 118.3(2) . . ?
C21 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
C32 C27 C28 118.07(17) . . ?
C32 C27 C2 121.64(16) . . ?
C28 C27 C2 120.28(17) . . ?
F11 C28 C29 119.46(18) . . ?
F11 C28 C27 119.66(17) . . ?
C29 C28 C27 120.8(2) . . ?
F12 C29 C30 120.0(2) . . ?
F12 C29 C28 120.0(2) . . ?
C30 C29 C28 120.0(2) . . ?
F13 C30 C29 120.0(2) . . ?
F13 C30 C31 119.6(2) . . ?
C29 C30 C31 120.43(19) . . ?
F14 C31 C30 120.8(2) . . ?
F14 C31 C32 120.3(2) . . ?
C30 C31 C32 119.0(2) . . ?
F15 C32 C27 120.17(17) . . ?
F15 C32 C31 118.13(19) . . ?
C27 C32 C31 121.7(2) . . ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_MM444
_database_code_depnum_ccdc_archive 'CCDC 1907925'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 cyclo-[B(C6F5)2N(C3H6)C(O)N(C6H11)C(C6F5)O]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H16 B F15 N2 O2'
_chemical_formula_sum            'C29 H16 B F15 N2 O2'
_chemical_formula_weight         720.25

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.1546(3)
_cell_length_b                   10.4650(3)
_cell_length_c                   32.5941(9)
_cell_angle_alpha                89.932(2)
_cell_angle_beta                 87.734(2)
_cell_angle_gamma                64.836(3)
_cell_volume                     2823.63(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14770
_cell_measurement_theta_min      4.8440
_cell_measurement_theta_max      75.8040

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.570
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96436
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            25899
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         4.073
_diffrn_reflns_theta_max         66.498
_diffrn_reflns_theta_full        66.499
_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             9955
_reflns_number_gt                9300
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0546P)²+13.2069P] 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         9955
_refine_ls_number_parameters     883
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.2010
_refine_ls_wR_factor_gt          0.1998
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_restrained_S_all      1.174
_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
N1 N 0.1147(4) 0.7356(4) 0.41457(11) 0.0223(7) Uani 1 1 d . . . . .
C1 C 0.2712(5) 0.6546(5) 0.40951(13) 0.0234(9) Uani 1 1 d . . . . .
O1 O 0.3809(4) 0.6661(4) 0.42638(11) 0.0331(8) Uani 1 1 d . . . . .
N2 N 0.3142(4) 0.5309(4) 0.38169(11) 0.0213(7) Uani 1 1 d . . . . .
C2 C 0.2011(5) 0.4974(4) 0.36775(13) 0.0204(8) Uani 1 1 d . . . . .
O2 O 0.0508(3) 0.5752(3) 0.37171(9) 0.0230(6) Uani 1 1 d . . . . .
B1 B -0.0195(6) 0.7264(5) 0.39017(15) 0.0213(10) Uani 1 1 d . . . . .
C3 C -0.0702(5) 0.8286(4) 0.35003(13) 0.0228(9) Uani 1 1 d . . . . .
C4 C -0.0133(5) 0.9269(5) 0.33848(14) 0.0249(9) Uani 1 1 d . . . . .
C5 C -0.0639(6) 1.0125(5) 0.30492(14) 0.0286(10) Uani 1 1 d . . . . .
C6 C -0.1779(6) 1.0024(5) 0.28054(15) 0.0321(10) Uani 1 1 d . . . . .
C7 C -0.2374(6) 0.9039(5) 0.28987(15) 0.0313(10) Uani 1 1 d . . . . .
C8 C -0.1839(6) 0.8219(5) 0.32385(14) 0.0267(9) Uani 1 1 d . . . . .
C9 C -0.1709(5) 0.7438(4) 0.42065(13) 0.0199(8) Uani 1 1 d . . . . .
C10 C -0.3134(5) 0.8648(4) 0.42512(13) 0.0208(8) Uani 1 1 d . . . . .
C11 C -0.4382(5) 0.8804(5) 0.45279(13) 0.0241(9) Uani 1 1 d . . . . .
C12 C -0.4243(6) 0.7705(5) 0.47784(14) 0.0278(10) Uani 1 1 d . . . . .
C13 C -0.2832(6) 0.6475(5) 0.47523(14) 0.0266(9) Uani 1 1 d . . . . .
C14 C -0.1615(5) 0.6367(4) 0.44755(14) 0.0236(9) Uani 1 1 d . . . . .
C15 C 0.0727(5) 0.8523(5) 0.44536(14) 0.0261(9) Uani 1 1 d . . . . .
H15A H -0.035582 0.927438 0.440132 0.031 Uiso 1 1 calc R U . . .
H15B H 0.151825 0.893472 0.442549 0.031 Uiso 1 1 calc R U . . .
C16 C 0.0729(6) 0.7992(5) 0.48818(14) 0.0280(10) Uani 1 1 d . . . . .
H16 H 0.172265 0.731422 0.497848 0.034 Uiso 1 1 calc R U . . .
C17 C -0.0548(6) 0.8403(6) 0.51296(16) 0.0349(11) Uani 1 1 d . . . . .
H17A H -0.155955 0.907910 0.504205 0.042 Uiso 1 1 calc R U . . .
H17B H -0.046696 0.802612 0.539741 0.042 Uiso 1 1 calc R U . . .
C18 C 0.4911(5) 0.4397(4) 0.37243(13) 0.0212(9) Uani 1 1 d . . . . .
H18 H 0.496291 0.365589 0.352334 0.025 Uiso 1 1 calc R U . . .
C19 C 0.5760(6) 0.5203(5) 0.35119(15) 0.0298(10) Uani 1 1 d . . . . .
H19A H 0.578346 0.593313 0.370070 0.036 Uiso 1 1 calc R U . . .
H19B H 0.517261 0.567655 0.326663 0.036 Uiso 1 1 calc R U . . .
C20 C 0.7480(6) 0.4159(5) 0.33852(16) 0.0330(11) Uani 1 1 d . . . . .
H20A H 0.744044 0.349551 0.317419 0.040 Uiso 1 1 calc R U . . .
H20B H 0.806476 0.468082 0.326120 0.040 Uiso 1 1 calc R U . . .
C21 C 0.8394(6) 0.3327(5) 0.37455(16) 0.0334(11) Uani 1 1 d . . . . .
H21A H 0.854632 0.397710 0.394187 0.040 Uiso 1 1 calc R U . . .
H21B H 0.947546 0.262627 0.364652 0.040 Uiso 1 1 calc R U . . .
C22 C 0.7501(6) 0.2568(5) 0.39643(15) 0.0312(10) Uani 1 1 d . . . . .
H22A H 0.809780 0.208405 0.420724 0.037 Uiso 1 1 calc R U . . .
H22B H 0.745282 0.184357 0.377741 0.037 Uiso 1 1 calc R U . . .
C23 C 0.5780(5) 0.3611(5) 0.41012(14) 0.0273(10) Uani 1 1 d . . . . .
H23A H 0.519422 0.309489 0.422856 0.033 Uiso 1 1 calc R U . . .
H23B H 0.581894 0.429031 0.430674 0.033 Uiso 1 1 calc R U . . .
C24 C 0.2420(5) 0.3600(5) 0.34569(14) 0.0247(9) Uani 1 1 d . . . . .
C25 C 0.2133(7) 0.3596(6) 0.30428(16) 0.0406(13) Uani 1 1 d . . . . .
C26 C 0.2451(9) 0.2339(9) 0.2838(2) 0.062(2) Uani 1 1 d . . . . .
C27 C 0.3028(7) 0.1086(7) 0.3050(3) 0.059(2) Uani 1 1 d . . . . .
C28 C 0.3257(6) 0.1089(5) 0.3463(2) 0.0521(17) Uani 1 1 d . . . . .
C29 C 0.2946(6) 0.2336(5) 0.36632(19) 0.0371(12) Uani 1 1 d . . . . .
F1 F 0.0967(4) 0.9472(3) 0.36100(9) 0.0370(7) Uani 1 1 d . . . . .
F2 F -0.0064(4) 1.1079(3) 0.29568(9) 0.0377(7) Uani 1 1 d . . . . .
F3 F -0.2291(4) 1.0852(3) 0.24782(9) 0.0481(8) Uani 1 1 d . . . . .
F4 F -0.3481(4) 0.8930(4) 0.26643(10) 0.0490(8) Uani 1 1 d . . . . .
F5 F -0.2493(4) 0.7304(3) 0.33230(8) 0.0360(7) Uani 1 1 d . . . . .
F6 F -0.3362(3) 0.9806(3) 0.40261(8) 0.0289(6) Uani 1 1 d . . . . .
F7 F -0.5723(3) 1.0018(3) 0.45610(9) 0.0368(7) Uani 1 1 d . . . . .
F8 F -0.5441(4) 0.7846(3) 0.50479(9) 0.0392(7) Uani 1 1 d . . . . .
F9 F -0.2686(4) 0.5405(3) 0.49994(10) 0.0452(8) Uani 1 1 d . . . . .
F10 F -0.0254(3) 0.5158(3) 0.44738(9) 0.0349(6) Uani 1 1 d . . . . .
F11 F 0.1561(6) 0.4819(4) 0.28413(10) 0.0651(11) Uani 1 1 d . . . . .
F12 F 0.2163(7) 0.2361(6) 0.24372(13) 0.0959(18) Uani 1 1 d . . . . .
F13 F 0.3290(5) -0.0112(4) 0.28525(18) 0.0944(19) Uani 1 1 d . . . . .
F14 F 0.3766(5) -0.0124(3) 0.36652(18) 0.0902(18) Uani 1 1 d . . . . .
F15 F 0.3119(5) 0.2334(3) 0.40657(12) 0.0564(10) Uani 1 1 d . . . . .
N101 N 0.0825(4) 0.2484(4) 0.08738(11) 0.0225(7) Uani 1 1 d . . . . .
C101 C 0.2391(5) 0.1689(4) 0.09213(13) 0.0224(9) Uani 1 1 d . . . . .
O101 O 0.3529(4) 0.1804(3) 0.07595(11) 0.0320(7) Uani 1 1 d . . . . .
N102 N 0.2735(4) 0.0458(4) 0.11954(11) 0.0210(7) Uani 1 1 d . . . . .
C102 C 0.1567(5) 0.0118(4) 0.13207(12) 0.0200(8) Uani 1 1 d . . . . .
O102 O 0.0072(3) 0.0887(3) 0.12905(9) 0.0230(6) Uani 1 1 d . . . . .
B101 B -0.0584(6) 0.2388(5) 0.11154(15) 0.0217(10) Uani 1 1 d . . . . .
C103 C -0.1249(5) 0.3434(4) 0.15229(13) 0.0217(9) Uani 1 1 d . . . . .
C104 C -0.2440(6) 0.3352(5) 0.17825(14) 0.0266(9) Uani 1 1 d . . . . .
C105 C -0.3073(6) 0.4181(5) 0.21334(14) 0.0320(10) Uani 1 1 d . . . . .
C106 C -0.2505(6) 0.5163(5) 0.22349(14) 0.0322(10) Uani 1 1 d . . . . .
C107 C -0.1320(6) 0.5282(5) 0.19924(14) 0.0286(10) Uani 1 1 d . . . . .
C108 C -0.0718(5) 0.4425(5) 0.16443(14) 0.0255(9) Uani 1 1 d . . . . .
C109 C -0.1986(5) 0.2510(4) 0.08028(13) 0.0204(8) Uani 1 1 d . . . . .
C110 C -0.3395(5) 0.3729(4) 0.07523(13) 0.0208(8) Uani 1 1 d . . . . .
C111 C -0.4515(5) 0.3842(5) 0.04685(13) 0.0240(9) Uani 1 1 d . . . . .
C112 C -0.4282(5) 0.2713(5) 0.02194(13) 0.0259(9) Uani 1 1 d . . . . .
C113 C -0.2898(6) 0.1479(5) 0.02553(14) 0.0275(10) Uani 1 1 d . . . . .
C114 C -0.1783(5) 0.1416(4) 0.05361(14) 0.0251(9) Uani 1 1 d . . . . .
C115 C 0.0509(5) 0.3612(4) 0.05662(14) 0.0245(9) Uani 1 1 d . . . . .
H11A H 0.127958 0.403825 0.059701 0.029 Uiso 1 1 calc R U . . .
H11B H -0.059787 0.436312 0.061575 0.029 Uiso 1 1 calc R U . . .
C116 C 0.0681(6) 0.3027(5) 0.01397(14) 0.0273(10) Uani 1 1 d . . . . .
H116 H 0.171216 0.233324 0.004787 0.033 Uiso 1 1 calc R U . . .
C117 C -0.0492(7) 0.3406(6) -0.01155(16) 0.0361(11) Uani 1 1 d . . . . .
H11C H -0.153847 0.409670 -0.003359 0.043 Uiso 1 1 calc R U . . .
H11D H -0.029885 0.299015 -0.038277 0.043 Uiso 1 1 calc R U . . .
C118 C 0.4473(5) -0.0459(5) 0.12808(13) 0.0222(9) Uani 1 1 d . . . . .
H118 H 0.445693 -0.117844 0.148082 0.027 Uiso 1 1 calc R U . . .
C119 C 0.5273(6) 0.0364(5) 0.14954(16) 0.0316(10) Uani 1 1 d . . . . .
H11E H 0.461460 0.086562 0.174226 0.038 Uiso 1 1 calc R U . . .
H11F H 0.537349 0.106965 0.130773 0.038 Uiso 1 1 calc R U . . .
C120 C 0.6950(6) -0.0704(5) 0.16176(17) 0.0361(11) Uani 1 1 d . . . . .
H12A H 0.751863 -0.019264 0.174375 0.043 Uiso 1 1 calc R U . . .
H12B H 0.682634 -0.134506 0.182552 0.043 Uiso 1 1 calc R U . . .
C121 C 0.7959(6) -0.1568(5) 0.12525(17) 0.0356(11) Uani 1 1 d . . . . .
H12C H 0.900897 -0.227034 0.134644 0.043 Uiso 1 1 calc R U . . .
H12D H 0.817519 -0.093909 0.105665 0.043 Uiso 1 1 calc R U . . .
C122 C 0.7110(6) -0.2327(5) 0.10363(16) 0.0335(11) Uani 1 1 d . . . . .
H12E H 0.699001 -0.302595 0.122310 0.040 Uiso 1 1 calc R U . . .
H12F H 0.777292 -0.284153 0.079144 0.040 Uiso 1 1 calc R U . . .
C123 C 0.5442(5) -0.1279(5) 0.09047(14) 0.0271(9) Uani 1 1 d . . . . .
H12G H 0.555681 -0.062363 0.070041 0.032 Uiso 1 1 calc R U . . .
H12H H 0.487964 -0.179323 0.077707 0.032 Uiso 1 1 calc R U . . .
C124 C 0.1938(5) -0.1286(4) 0.15149(13) 0.0214(9) Uani 1 1 d . . . . .
C125 C 0.1777(6) -0.1394(5) 0.19326(14) 0.0290(10) Uani 1 1 d . . . . .
C126 C 0.2062(7) -0.2674(5) 0.21126(15) 0.0351(11) Uani 1 1 d . . . . .
C127 C 0.2520(6) -0.3862(5) 0.18672(15) 0.0313(10) Uani 1 1 d . . . . .
C128 C 0.2668(5) -0.3779(5) 0.14472(15) 0.0263(9) Uani 1 1 d . . . . .
C129 C 0.2366(5) -0.2488(5) 0.12728(13) 0.0229(9) Uani 1 1 d . . . . .
F101 F -0.3071(4) 0.2438(3) 0.16919(9) 0.0367(7) Uani 1 1 d . . . . .
F102 F -0.4217(4) 0.4052(4) 0.23733(10) 0.0486(8) Uani 1 1 d . . . . .
F103 F -0.3124(4) 0.5996(3) 0.25677(9) 0.0482(8) Uani 1 1 d . . . . .
F104 F -0.0763(4) 0.6236(3) 0.20923(9) 0.0400(7) Uani 1 1 d . . . . .
F105 F 0.0433(4) 0.4631(3) 0.14201(9) 0.0379(7) Uani 1 1 d . . . . .
F106 F -0.3710(3) 0.4907(3) 0.09805(8) 0.0287(6) Uani 1 1 d . . . . .
F107 F -0.5826(3) 0.5062(3) 0.04224(8) 0.0331(6) Uani 1 1 d . . . . .
F108 F -0.5366(4) 0.2811(3) -0.00545(8) 0.0384(7) Uani 1 1 d . . . . .
F109 F -0.2656(4) 0.0372(3) 0.00083(10) 0.0450(8) Uani 1 1 d . . . . .
F110 F -0.0419(3) 0.0199(3) 0.05398(9) 0.0347(6) Uani 1 1 d . . . . .
F111 F 0.1339(5) -0.0231(3) 0.21727(9) 0.0468(8) Uani 1 1 d . . . . .
F112 F 0.1903(5) -0.2753(4) 0.25194(9) 0.0594(10) Uani 1 1 d . . . . .
F113 F 0.2773(4) -0.5093(3) 0.20333(10) 0.0448(8) Uani 1 1 d . . . . .
F114 F 0.3080(4) -0.4935(3) 0.12142(9) 0.0366(7) Uani 1 1 d . . . . .
F115 F 0.2478(4) -0.2406(3) 0.08672(8) 0.0337(6) Uani 1 1 d . . . . .


_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
N1 C1 1.322(6) . ?
N1 C15 1.489(5) . ?
N1 B1 1.526(6) . ?
C1 O1 1.213(5) . ?
C1 N2 1.481(5) . ?
N2 C2 1.322(6) . ?
N2 C18 1.507(5) . ?
C2 O2 1.267(5) . ?
C2 C24 1.499(6) . ?
O2 B1 1.544(5) . ?
B1 C9 1.618(6) . ?
B1 C3 1.641(6) . ?
C3 C4 1.383(6) . ?
C3 C8 1.396(6) . ?
C4 F1 1.356(5) . ?
C4 C5 1.378(7) . ?
C5 F2 1.341(5) . ?
C5 C6 1.375(7) . ?
C6 F3 1.341(6) . ?
C6 C7 1.384(7) . ?
C7 F4 1.335(6) . ?
C7 C8 1.374(7) . ?
C8 F5 1.351(5) . ?
C9 C10 1.381(6) . ?
C9 C14 1.398(6) . ?
C10 F6 1.359(5) . ?
C10 C11 1.380(6) . ?
C11 F7 1.340(5) . ?
C11 C12 1.374(6) . ?
C12 F8 1.335(5) . ?
C12 C13 1.382(7) . ?
C13 F9 1.341(5) . ?
C13 C14 1.371(7) . ?
C14 F10 1.346(5) . ?
C15 C16 1.501(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.305(7) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9500 . ?
C17 H17B 0.9500 . ?
C18 C19 1.519(6) . ?
C18 C23 1.529(6) . ?
C18 H18 1.0000 . ?
C19 C20 1.527(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.514(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.521(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.535(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.384(7) . ?
C24 C25 1.385(7) . ?
C25 F11 1.341(7) . ?
C25 C26 1.386(8) . ?
C26 F12 1.342(8) . ?
C26 C27 1.383(11) . ?
C27 F13 1.334(6) . ?
C27 C28 1.372(11) . ?
C28 F14 1.334(7) . ?
C28 C29 1.370(7) . ?
C29 F15 1.327(7) . ?
N101 C101 1.332(6) . ?
N101 C115 1.487(5) . ?
N101 B101 1.525(6) . ?
C101 O101 1.201(5) . ?
C101 N102 1.493(5) . ?
N102 C102 1.314(5) . ?
N102 C118 1.505(5) . ?
C102 O102 1.267(5) . ?
C102 C124 1.505(6) . ?
O102 B101 1.542(5) . ?
B101 C109 1.632(6) . ?
B101 C103 1.645(6) . ?
C103 C108 1.383(6) . ?
C103 C104 1.386(6) . ?
C104 F101 1.348(5) . ?
C104 C105 1.385(7) . ?
C105 F102 1.335(6) . ?
C105 C106 1.380(7) . ?
C106 F103 1.338(6) . ?
C106 C107 1.366(7) . ?
C107 F104 1.344(5) . ?
C107 C108 1.388(7) . ?
C108 F105 1.350(5) . ?
C109 C114 1.382(6) . ?
C109 C110 1.391(6) . ?
C110 F106 1.355(5) . ?
C110 C111 1.376(6) . ?
C111 F107 1.343(5) . ?
C111 C112 1.370(6) . ?
C112 F108 1.332(5) . ?
C112 C113 1.381(7) . ?
C113 F109 1.345(5) . ?
C113 C114 1.378(7) . ?
C114 F110 1.353(5) . ?
C115 C116 1.495(6) . ?
C115 H11A 0.9900 . ?
C115 H11B 0.9900 . ?
C116 C117 1.308(7) . ?
C116 H116 0.9500 . ?
C117 H11C 0.9500 . ?
C117 H11D 0.9500 . ?
C118 C123 1.515(6) . ?
C118 C119 1.532(6) . ?
C118 H118 1.0000 . ?
C119 C120 1.534(7) . ?
C119 H11E 0.9900 . ?
C119 H11F 0.9900 . ?
C120 C121 1.514(8) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.516(7) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 C123 1.531(6) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 C125 1.373(6) . ?
C124 C129 1.385(6) . ?
C125 F111 1.348(5) . ?
C125 C126 1.385(7) . ?
C126 F112 1.335(6) . ?
C126 C127 1.376(7) . ?
C127 F113 1.327(5) . ?
C127 C128 1.377(7) . ?
C128 F114 1.332(5) . ?
C128 C129 1.385(6) . ?
C129 F115 1.327(5) . ?

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
C1 N1 C15 114.4(3) . . ?
C1 N1 B1 126.5(4) . . ?
C15 N1 B1 119.0(3) . . ?
O1 C1 N1 127.7(4) . . ?
O1 C1 N2 117.2(4) . . ?
N1 C1 N2 115.0(4) . . ?
C2 N2 C1 120.7(3) . . ?
C2 N2 C18 121.5(3) . . ?
C1 N2 C18 117.6(3) . . ?
O2 C2 N2 124.4(4) . . ?
O2 C2 C24 113.8(4) . . ?
N2 C2 C24 121.8(4) . . ?
C2 O2 B1 123.1(3) . . ?
N1 B1 O2 106.0(3) . . ?
N1 B1 C9 110.2(4) . . ?
O2 B1 C9 107.2(3) . . ?
N1 B1 C3 114.7(4) . . ?
O2 B1 C3 104.1(3) . . ?
C9 B1 C3 113.8(3) . . ?
C4 C3 C8 113.4(4) . . ?
C4 C3 B1 126.9(4) . . ?
C8 C3 B1 119.6(4) . . ?
F1 C4 C5 115.2(4) . . ?
F1 C4 C3 120.6(4) . . ?
C5 C4 C3 124.2(4) . . ?
F2 C5 C6 118.8(4) . . ?
F2 C5 C4 121.5(4) . . ?
C6 C5 C4 119.7(4) . . ?
F3 C6 C5 120.6(4) . . ?
F3 C6 C7 120.3(5) . . ?
C5 C6 C7 119.0(4) . . ?
F4 C7 C8 121.5(4) . . ?
F4 C7 C6 119.6(4) . . ?
C8 C7 C6 118.9(4) . . ?
F5 C8 C7 116.6(4) . . ?
F5 C8 C3 118.7(4) . . ?
C7 C8 C3 124.7(4) . . ?
C10 C9 C14 113.8(4) . . ?
C10 C9 B1 124.9(4) . . ?
C14 C9 B1 121.1(4) . . ?
F6 C10 C11 115.3(4) . . ?
F6 C10 C9 120.5(4) . . ?
C11 C10 C9 124.1(4) . . ?
F7 C11 C12 119.2(4) . . ?
F7 C11 C10 121.2(4) . . ?
C12 C11 C10 119.7(4) . . ?
F8 C12 C11 120.1(4) . . ?
F8 C12 C13 121.1(4) . . ?
C11 C12 C13 118.7(4) . . ?
F9 C13 C14 121.3(4) . . ?
F9 C13 C12 118.9(4) . . ?
C14 C13 C12 119.8(4) . . ?
F10 C14 C13 116.9(4) . . ?
F10 C14 C9 119.3(4) . . ?
C13 C14 C9 123.8(4) . . ?
N1 C15 C16 110.8(4) . . ?
N1 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C17 C16 C15 124.1(5) . . ?
C17 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
C16 C17 H17A 120.0 . . ?
C16 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
N2 C18 C19 112.5(3) . . ?
N2 C18 C23 112.5(3) . . ?
C19 C18 C23 112.6(4) . . ?
N2 C18 H18 106.2 . . ?
C19 C18 H18 106.2 . . ?
C23 C18 H18 106.2 . . ?
C18 C19 C20 108.5(4) . . ?
C18 C19 H19A 110.0 . . ?
C20 C19 H19A 110.0 . . ?
C18 C19 H19B 110.0 . . ?
C20 C19 H19B 110.0 . . ?
H19A C19 H19B 108.4 . . ?
C21 C20 C19 112.1(4) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 C22 111.6(4) . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C22 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 110.9(4) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C18 C23 C22 108.5(4) . . ?
C18 C23 H23A 110.0 . . ?
C22 C23 H23A 110.0 . . ?
C18 C23 H23B 110.0 . . ?
C22 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C29 C24 C25 118.4(4) . . ?
C29 C24 C2 121.7(4) . . ?
C25 C24 C2 119.7(4) . . ?
F11 C25 C24 119.3(4) . . ?
F11 C25 C26 120.4(6) . . ?
C24 C25 C26 120.3(6) . . ?
F12 C26 C27 120.9(6) . . ?
F12 C26 C25 119.3(7) . . ?
C27 C26 C25 119.9(6) . . ?
F13 C27 C28 120.5(7) . . ?
F13 C27 C26 119.3(7) . . ?
C28 C27 C26 120.1(5) . . ?
F14 C28 C29 121.1(7) . . ?
F14 C28 C27 119.3(5) . . ?
C29 C28 C27 119.7(6) . . ?
F15 C29 C28 119.1(5) . . ?
F15 C29 C24 119.3(4) . . ?
C28 C29 C24 121.6(6) . . ?
C101 N101 C115 113.4(3) . . ?
C101 N101 B101 126.7(4) . . ?
C115 N101 B101 119.8(3) . . ?
O101 C101 N101 128.4(4) . . ?
O101 C101 N102 117.3(4) . . ?
N101 C101 N102 114.2(4) . . ?
C102 N102 C101 120.3(3) . . ?
C102 N102 C118 121.6(3) . . ?
C101 N102 C118 117.7(3) . . ?
O102 C102 N102 125.3(4) . . ?
O102 C102 C124 113.9(4) . . ?
N102 C102 C124 120.8(4) . . ?
C102 O102 B101 122.7(3) . . ?
N101 B101 O102 106.2(3) . . ?
N101 B101 C109 109.7(4) . . ?
O102 B101 C109 106.5(3) . . ?
N101 B101 C103 115.0(4) . . ?
O102 B101 C103 104.3(3) . . ?
C109 B101 C103 114.4(4) . . ?
C108 C103 C104 114.1(4) . . ?
C108 C103 B101 126.1(4) . . ?
C104 C103 B101 119.7(4) . . ?
F101 C104 C105 116.4(4) . . ?
F101 C104 C103 119.5(4) . . ?
C105 C104 C103 124.1(4) . . ?
F102 C105 C106 119.6(4) . . ?
F102 C105 C104 121.5(4) . . ?
C106 C105 C104 118.9(4) . . ?
F103 C106 C107 120.5(5) . . ?
F103 C106 C105 120.0(5) . . ?
C107 C106 C105 119.6(4) . . ?
F104 C107 C106 119.5(4) . . ?
F104 C107 C108 121.0(4) . . ?
C106 C107 C108 119.5(4) . . ?
F105 C108 C103 120.8(4) . . ?
F105 C108 C107 115.4(4) . . ?
C103 C108 C107 123.8(4) . . ?
C114 C109 C110 114.2(4) . . ?
C114 C109 B101 121.3(4) . . ?
C110 C109 B101 124.3(4) . . ?
F106 C110 C111 116.1(4) . . ?
F106 C110 C109 120.4(4) . . ?
C111 C110 C109 123.5(4) . . ?
F107 C111 C112 118.9(4) . . ?
F107 C111 C110 121.0(4) . . ?
C112 C111 C110 120.1(4) . . ?
F108 C112 C111 120.5(4) . . ?
F108 C112 C113 120.8(4) . . ?
C111 C112 C113 118.7(4) . . ?
F109 C113 C114 121.5(4) . . ?
F109 C113 C112 118.9(4) . . ?
C114 C113 C112 119.6(4) . . ?
F110 C114 C113 116.3(4) . . ?
F110 C114 C109 119.8(4) . . ?
C113 C114 C109 123.9(4) . . ?
N101 C115 C116 110.7(3) . . ?
N101 C115 H11A 109.5 . . ?
C116 C115 H11A 109.5 . . ?
N101 C115 H11B 109.5 . . ?
C116 C115 H11B 109.5 . . ?
H11A C115 H11B 108.1 . . ?
C117 C116 C115 124.4(5) . . ?
C117 C116 H116 117.8 . . ?
C115 C116 H116 117.8 . . ?
C116 C117 H11C 120.0 . . ?
C116 C117 H11D 120.0 . . ?
H11C C117 H11D 120.0 . . ?
N102 C118 C123 112.8(3) . . ?
N102 C118 C119 112.2(3) . . ?
C123 C118 C119 112.9(4) . . ?
N102 C118 H118 106.1 . . ?
C123 C118 H118 106.1 . . ?
C119 C118 H118 106.1 . . ?
C118 C119 C120 107.6(4) . . ?
C118 C119 H11E 110.2 . . ?
C120 C119 H11E 110.2 . . ?
C118 C119 H11F 110.2 . . ?
C120 C119 H11F 110.2 . . ?
H11E C119 H11F 108.5 . . ?
C121 C120 C119 112.0(4) . . ?
C121 C120 H12A 109.2 . . ?
C119 C120 H12A 109.2 . . ?
C121 C120 H12B 109.2 . . ?
C119 C120 H12B 109.2 . . ?
H12A C120 H12B 107.9 . . ?
C120 C121 C122 111.4(4) . . ?
C120 C121 H12C 109.3 . . ?
C122 C121 H12C 109.3 . . ?
C120 C121 H12D 109.3 . . ?
C122 C121 H12D 109.3 . . ?
H12C C121 H12D 108.0 . . ?
C121 C122 C123 110.9(4) . . ?
C121 C122 H12E 109.5 . . ?
C123 C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
C123 C122 H12F 109.5 . . ?
H12E C122 H12F 108.1 . . ?
C118 C123 C122 108.6(4) . . ?
C118 C123 H12G 110.0 . . ?
C122 C123 H12G 110.0 . . ?
C118 C123 H12H 110.0 . . ?
C122 C123 H12H 110.0 . . ?
H12G C123 H12H 108.3 . . ?
C125 C124 C129 118.5(4) . . ?
C125 C124 C102 121.0(4) . . ?
C129 C124 C102 120.4(4) . . ?
F111 C125 C124 119.3(4) . . ?
F111 C125 C126 119.3(4) . . ?
C124 C125 C126 121.4(4) . . ?
F112 C126 C127 120.5(4) . . ?
F112 C126 C125 120.3(5) . . ?
C127 C126 C125 119.2(4) . . ?
F113 C127 C126 120.1(4) . . ?
F113 C127 C128 119.3(4) . . ?
C126 C127 C128 120.5(4) . . ?
F114 C128 C127 119.7(4) . . ?
F114 C128 C129 120.9(4) . . ?
C127 C128 C129 119.4(4) . . ?
F115 C129 C128 119.2(4) . . ?
F115 C129 C124 119.8(4) . . ?
C128 C129 C124 121.0(4) . . ?

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
C15 N1 C1 O1 -1.1(7) . . . . ?
B1 N1 C1 O1 174.2(5) . . . . ?
C15 N1 C1 N2 175.0(3) . . . . ?
B1 N1 C1 N2 -9.8(6) . . . . ?
O1 C1 N2 C2 168.3(4) . . . . ?
N1 C1 N2 C2 -8.2(6) . . . . ?
O1 C1 N2 C18 -7.5(6) . . . . ?
N1 C1 N2 C18 176.0(4) . . . . ?
C1 N2 C2 O2 10.3(6) . . . . ?
C18 N2 C2 O2 -174.1(4) . . . . ?
C1 N2 C2 C24 -169.2(4) . . . . ?
C18 N2 C2 C24 6.4(6) . . . . ?
N2 C2 O2 B1 5.6(6) . . . . ?
C24 C2 O2 B1 -174.8(4) . . . . ?
C1 N1 B1 O2 21.8(6) . . . . ?
C15 N1 B1 O2 -163.1(3) . . . . ?
C1 N1 B1 C9 137.5(4) . . . . ?
C15 N1 B1 C9 -47.4(5) . . . . ?
C1 N1 B1 C3 -92.5(5) . . . . ?
C15 N1 B1 C3 82.6(5) . . . . ?
C2 O2 B1 N1 -19.6(5) . . . . ?
C2 O2 B1 C9 -137.3(4) . . . . ?
C2 O2 B1 C3 101.8(4) . . . . ?
N1 B1 C3 C4 -5.2(6) . . . . ?
O2 B1 C3 C4 -120.6(4) . . . . ?
C9 B1 C3 C4 122.9(5) . . . . ?
N1 B1 C3 C8 175.7(4) . . . . ?
O2 B1 C3 C8 60.3(5) . . . . ?
C9 B1 C3 C8 -56.2(5) . . . . ?
C8 C3 C4 F1 179.3(4) . . . . ?
B1 C3 C4 F1 0.2(7) . . . . ?
C8 C3 C4 C5 1.0(6) . . . . ?
B1 C3 C4 C5 -178.2(4) . . . . ?
F1 C4 C5 F2 0.3(6) . . . . ?
C3 C4 C5 F2 178.7(4) . . . . ?
F1 C4 C5 C6 -178.7(4) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
F2 C5 C6 F3 0.8(7) . . . . ?
C4 C5 C6 F3 179.8(4) . . . . ?
F2 C5 C6 C7 179.9(4) . . . . ?
C4 C5 C6 C7 -1.2(7) . . . . ?
F3 C6 C7 F4 -0.9(7) . . . . ?
C5 C6 C7 F4 180.0(4) . . . . ?
F3 C6 C7 C8 -179.3(4) . . . . ?
C5 C6 C7 C8 1.7(7) . . . . ?
F4 C7 C8 F5 -0.2(7) . . . . ?
C6 C7 C8 F5 178.1(4) . . . . ?
F4 C7 C8 C3 -179.2(4) . . . . ?
C6 C7 C8 C3 -0.9(8) . . . . ?
C4 C3 C8 F5 -179.4(4) . . . . ?
B1 C3 C8 F5 -0.1(6) . . . . ?
C4 C3 C8 C7 -0.4(7) . . . . ?
B1 C3 C8 C7 178.8(4) . . . . ?
N1 B1 C9 C10 103.3(5) . . . . ?
O2 B1 C9 C10 -141.8(4) . . . . ?
C3 B1 C9 C10 -27.1(6) . . . . ?
N1 B1 C9 C14 -71.7(5) . . . . ?
O2 B1 C9 C14 43.3(5) . . . . ?
C3 B1 C9 C14 157.9(4) . . . . ?
C14 C9 C10 F6 176.4(4) . . . . ?
B1 C9 C10 F6 1.1(6) . . . . ?
C14 C9 C10 C11 -1.2(6) . . . . ?
B1 C9 C10 C11 -176.5(4) . . . . ?
F6 C10 C11 F7 1.0(6) . . . . ?
C9 C10 C11 F7 178.8(4) . . . . ?
F6 C10 C11 C12 -178.0(4) . . . . ?
C9 C10 C11 C12 -0.3(7) . . . . ?
F7 C11 C12 F8 0.7(6) . . . . ?
C10 C11 C12 F8 179.8(4) . . . . ?
F7 C11 C12 C13 -177.7(4) . . . . ?
C10 C11 C12 C13 1.4(7) . . . . ?
F8 C12 C13 F9 1.0(7) . . . . ?
C11 C12 C13 F9 179.3(4) . . . . ?
F8 C12 C13 C14 -179.3(4) . . . . ?
C11 C12 C13 C14 -0.9(7) . . . . ?
F9 C13 C14 F10 -2.2(6) . . . . ?
C12 C13 C14 F10 178.1(4) . . . . ?
F9 C13 C14 C9 179.0(4) . . . . ?
C12 C13 C14 C9 -0.7(7) . . . . ?
C10 C9 C14 F10 -177.1(4) . . . . ?
B1 C9 C14 F10 -1.6(6) . . . . ?
C10 C9 C14 C13 1.7(6) . . . . ?
B1 C9 C14 C13 177.2(4) . . . . ?
C1 N1 C15 C16 -80.7(5) . . . . ?
B1 N1 C15 C16 103.6(4) . . . . ?
N1 C15 C16 C17 -116.2(5) . . . . ?
C2 N2 C18 C19 122.8(4) . . . . ?
C1 N2 C18 C19 -61.4(5) . . . . ?
C2 N2 C18 C23 -108.7(4) . . . . ?
C1 N2 C18 C23 67.0(5) . . . . ?
N2 C18 C19 C20 -173.3(4) . . . . ?
C23 C18 C19 C20 58.3(5) . . . . ?
C18 C19 C20 C21 -55.5(5) . . . . ?
C19 C20 C21 C22 55.6(5) . . . . ?
C20 C21 C22 C23 -55.8(5) . . . . ?
N2 C18 C23 C22 172.5(4) . . . . ?
C19 C18 C23 C22 -59.2(5) . . . . ?
C21 C22 C23 C18 56.4(5) . . . . ?
O2 C2 C24 C29 -105.9(5) . . . . ?
N2 C2 C24 C29 73.7(6) . . . . ?
O2 C2 C24 C25 68.3(5) . . . . ?
N2 C2 C24 C25 -112.2(5) . . . . ?
C29 C24 C25 F11 177.3(5) . . . . ?
C2 C24 C25 F11 3.0(7) . . . . ?
C29 C24 C25 C26 -3.3(8) . . . . ?
C2 C24 C25 C26 -177.7(5) . . . . ?
F11 C25 C26 F12 -0.7(9) . . . . ?
C24 C25 C26 F12 179.9(5) . . . . ?
F11 C25 C26 C27 -179.4(6) . . . . ?
C24 C25 C26 C27 1.2(9) . . . . ?
F12 C26 C27 F13 -0.4(10) . . . . ?
C25 C26 C27 F13 178.3(5) . . . . ?
F12 C26 C27 C28 -177.5(6) . . . . ?
C25 C26 C27 C28 1.2(10) . . . . ?
F13 C27 C28 F14 0.8(9) . . . . ?
C26 C27 C28 F14 177.9(6) . . . . ?
F13 C27 C28 C29 -178.5(5) . . . . ?
C26 C27 C28 C29 -1.4(9) . . . . ?
F14 C28 C29 F15 -1.6(8) . . . . ?
C27 C28 C29 F15 177.7(5) . . . . ?
F14 C28 C29 C24 179.9(5) . . . . ?
C27 C28 C29 C24 -0.8(8) . . . . ?
C25 C24 C29 F15 -175.3(5) . . . . ?
C2 C24 C29 F15 -1.1(7) . . . . ?
C25 C24 C29 C28 3.2(7) . . . . ?
C2 C24 C29 C28 177.4(5) . . . . ?
C115 N101 C101 O101 2.5(7) . . . . ?
B101 N101 C101 O101 -173.7(5) . . . . ?
C115 N101 C101 N102 -173.9(3) . . . . ?
B101 N101 C101 N102 9.9(6) . . . . ?
O101 C101 N102 C102 -167.3(4) . . . . ?
N101 C101 N102 C102 9.5(6) . . . . ?
O101 C101 N102 C118 5.9(6) . . . . ?
N101 C101 N102 C118 -177.3(4) . . . . ?
C101 N102 C102 O102 -13.2(6) . . . . ?
C118 N102 C102 O102 173.9(4) . . . . ?
C101 N102 C102 C124 166.2(4) . . . . ?
C118 N102 C102 C124 -6.8(6) . . . . ?
N102 C102 O102 B101 -2.9(6) . . . . ?
C124 C102 O102 B101 177.8(4) . . . . ?
C101 N101 B101 O102 -22.2(6) . . . . ?
C115 N101 B101 O102 161.8(3) . . . . ?
C101 N101 B101 C109 -136.9(4) . . . . ?
C115 N101 B101 C109 47.1(5) . . . . ?
C101 N101 B101 C103 92.6(5) . . . . ?
C115 N101 B101 C103 -83.4(5) . . . . ?
C102 O102 B101 N101 18.6(5) . . . . ?
C102 O102 B101 C109 135.4(4) . . . . ?
C102 O102 B101 C103 -103.3(4) . . . . ?
N101 B101 C103 C108 4.3(6) . . . . ?
O102 B101 C103 C108 120.2(4) . . . . ?
C109 B101 C103 C108 -123.9(4) . . . . ?
N101 B101 C103 C104 -174.9(4) . . . . ?
O102 B101 C103 C104 -59.0(5) . . . . ?
C109 B101 C103 C104 56.9(5) . . . . ?
C108 C103 C104 F101 178.9(4) . . . . ?
B101 C103 C104 F101 -1.7(6) . . . . ?
C108 C103 C104 C105 0.4(7) . . . . ?
B101 C103 C104 C105 179.7(4) . . . . ?
F101 C104 C105 F102 1.6(7) . . . . ?
C103 C104 C105 F102 -179.7(4) . . . . ?
F101 C104 C105 C106 -178.2(4) . . . . ?
C103 C104 C105 C106 0.4(7) . . . . ?
F102 C105 C106 F103 -1.2(7) . . . . ?
C104 C105 C106 F103 178.6(4) . . . . ?
F102 C105 C106 C107 179.1(4) . . . . ?
C104 C105 C106 C107 -1.0(7) . . . . ?
F103 C106 C107 F104 0.6(7) . . . . ?
C105 C106 C107 F104 -179.8(4) . . . . ?
F103 C106 C107 C108 -178.8(4) . . . . ?
C105 C106 C107 C108 0.8(7) . . . . ?
C104 C103 C108 F105 -179.6(4) . . . . ?
B101 C103 C108 F105 1.1(7) . . . . ?
C104 C103 C108 C107 -0.6(6) . . . . ?
B101 C103 C108 C107 -179.9(4) . . . . ?
F104 C107 C108 F105 -0.3(6) . . . . ?
C106 C107 C108 F105 179.0(4) . . . . ?
F104 C107 C108 C103 -179.4(4) . . . . ?
C106 C107 C108 C103 0.0(7) . . . . ?
N101 B101 C109 C114 72.6(5) . . . . ?
O102 B101 C109 C114 -42.0(5) . . . . ?
C103 B101 C109 C114 -156.6(4) . . . . ?
N101 B101 C109 C110 -101.5(5) . . . . ?
O102 B101 C109 C110 144.0(4) . . . . ?
C103 B101 C109 C110 29.4(6) . . . . ?
C114 C109 C110 F106 -176.9(4) . . . . ?
B101 C109 C110 F106 -2.5(6) . . . . ?
C114 C109 C110 C111 1.2(6) . . . . ?
B101 C109 C110 C111 175.7(4) . . . . ?
F106 C110 C111 F107 0.7(6) . . . . ?
C109 C110 C111 F107 -177.5(4) . . . . ?
F106 C110 C111 C112 178.9(4) . . . . ?
C109 C110 C111 C112 0.7(7) . . . . ?
F107 C111 C112 F108 -2.2(6) . . . . ?
C110 C111 C112 F108 179.6(4) . . . . ?
F107 C111 C112 C113 177.2(4) . . . . ?
C110 C111 C112 C113 -1.0(7) . . . . ?
F108 C112 C113 F109 0.0(7) . . . . ?
C111 C112 C113 F109 -179.3(4) . . . . ?
F108 C112 C113 C114 178.8(4) . . . . ?
C111 C112 C113 C114 -0.5(7) . . . . ?
F109 C113 C114 F110 2.0(6) . . . . ?
C112 C113 C114 F110 -176.8(4) . . . . ?
F109 C113 C114 C109 -178.6(4) . . . . ?
C112 C113 C114 C109 2.6(7) . . . . ?
C110 C109 C114 F110 176.5(4) . . . . ?
B101 C109 C114 F110 1.9(6) . . . . ?
C110 C109 C114 C113 -2.9(6) . . . . ?
B101 C109 C114 C113 -177.5(4) . . . . ?
C101 N101 C115 C116 80.0(5) . . . . ?
B101 N101 C115 C116 -103.5(4) . . . . ?
N101 C115 C116 C117 117.2(5) . . . . ?
C102 N102 C118 C123 105.4(5) . . . . ?
C101 N102 C118 C123 -67.7(5) . . . . ?
C102 N102 C118 C119 -125.7(4) . . . . ?
C101 N102 C118 C119 61.2(5) . . . . ?
N102 C118 C119 C120 172.6(4) . . . . ?
C123 C118 C119 C120 -58.6(5) . . . . ?
C118 C119 C120 C121 55.8(5) . . . . ?
C119 C120 C121 C122 -56.5(5) . . . . ?
C120 C121 C122 C123 56.3(5) . . . . ?
N102 C118 C123 C122 -172.0(4) . . . . ?
C119 C118 C123 C122 59.5(5) . . . . ?
C121 C122 C123 C118 -56.7(5) . . . . ?
O102 C102 C124 C125 -78.0(5) . . . . ?
N102 C102 C124 C125 102.6(5) . . . . ?
O102 C102 C124 C129 98.5(5) . . . . ?
N102 C102 C124 C129 -80.9(5) . . . . ?
C129 C124 C125 F111 -179.1(4) . . . . ?
C102 C124 C125 F111 -2.6(7) . . . . ?
C129 C124 C125 C126 1.3(7) . . . . ?
C102 C124 C125 C126 177.8(4) . . . . ?
F111 C125 C126 F112 0.1(8) . . . . ?
C124 C125 C126 F112 179.8(5) . . . . ?
F111 C125 C126 C127 -179.5(5) . . . . ?
C124 C125 C126 C127 0.1(8) . . . . ?
F112 C126 C127 F113 1.5(8) . . . . ?
C125 C126 C127 F113 -178.9(5) . . . . ?
F112 C126 C127 C128 179.3(5) . . . . ?
C125 C126 C127 C128 -1.0(8) . . . . ?
F113 C127 C128 F114 -0.8(7) . . . . ?
C126 C127 C128 F114 -178.6(4) . . . . ?
F113 C127 C128 C129 178.4(4) . . . . ?
C126 C127 C128 C129 0.5(7) . . . . ?
F114 C128 C129 F115 0.5(6) . . . . ?
C127 C128 C129 F115 -178.6(4) . . . . ?
F114 C128 C129 C124 -180.0(4) . . . . ?
C127 C128 C129 C124 0.9(7) . . . . ?
C125 C124 C129 F115 177.8(4) . . . . ?
C102 C124 C129 F115 1.2(6) . . . . ?
C125 C124 C129 C128 -1.7(6) . . . . ?
C102 C124 C129 C128 -178.3(4) . . . . ?

_refine_diff_density_max         0.643
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_MM439
_database_code_depnum_ccdc_archive 'CCDC 1907927'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 cyclo-[B(C6F5)2N(C6H4Cl)C(O)N(C6H10)C(C6F5)O]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H15 B Cl F15 N2 O2'
_chemical_formula_sum            'C32 H15 B Cl F15 N2 O2'
_chemical_formula_weight         790.72

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   15.00220(10)
_cell_length_b                   12.8083(2)
_cell_length_c                   17.2649(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.1050(10)
_cell_angle_gamma                90
_cell_volume                     3217.48(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    18873
_cell_measurement_theta_min      4.2930
_cell_measurement_theta_max      76.1520

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_F_000             1576
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.187
_shelx_estimated_absorpt_T_min   0.541
_shelx_estimated_absorpt_T_max   0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            41515
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.505
_diffrn_reflns_theta_max         76.467
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.971
_reflns_number_total             12803
_reflns_number_gt                12002
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_max     0.903
_reflns_Friedel_fraction_full    0.940

_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0445P)²+0.3928P] 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_abs_structure_details 
;
 Flack x determined using 5077 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12803
_refine_ls_number_parameters     955
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0873
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
B1 B 0.81624(19) 0.5570(3) 0.72467(18) 0.0288(6) Uani 1 1 d . . . . .
N1 N 0.90746(14) 0.53603(19) 0.78657(14) 0.0294(5) Uani 1 1 d . . . . .
C1 C 0.94241(18) 0.4401(2) 0.79983(17) 0.0305(5) Uani 1 1 d . . . . .
O1 O 1.01551(14) 0.41286(17) 0.84232(14) 0.0386(5) Uani 1 1 d . . . . .
N2 N 0.88048(14) 0.35739(19) 0.75786(14) 0.0288(5) Uani 1 1 d . . . . .
C2 C 0.78997(17) 0.3732(2) 0.74023(16) 0.0281(5) Uani 1 1 d . . . . .
O2 O 0.75414(12) 0.46287(15) 0.73426(11) 0.0283(4) Uani 1 1 d . . . . .
C3 C 0.76689(17) 0.6602(2) 0.74851(17) 0.0294(5) Uani 1 1 d . . . . .
C4 C 0.73652(18) 0.6617(2) 0.81868(18) 0.0325(6) Uani 1 1 d . . . . .
C5 C 0.69842(19) 0.7483(3) 0.84484(19) 0.0371(6) Uani 1 1 d . . . . .
C6 C 0.6918(2) 0.8401(3) 0.8027(2) 0.0407(7) Uani 1 1 d . . . . .
C7 C 0.7201(2) 0.8430(3) 0.7322(2) 0.0399(7) Uani 1 1 d . . . . .
C8 C 0.75509(19) 0.7533(3) 0.70688(18) 0.0357(6) Uani 1 1 d . . . . .
C9 C 0.82347(17) 0.5475(2) 0.63183(16) 0.0285(5) Uani 1 1 d . . . . .
C10 C 0.74312(18) 0.5460(2) 0.57096(17) 0.0320(6) Uani 1 1 d . . . . .
C11 C 0.7404(2) 0.5338(3) 0.49151(18) 0.0370(6) Uani 1 1 d . . . . .
C12 C 0.8223(2) 0.5252(3) 0.46827(18) 0.0379(6) Uani 1 1 d . . . . .
C13 C 0.9036(2) 0.5274(3) 0.5258(2) 0.0384(6) Uani 1 1 d . . . . .
C14 C 0.90351(18) 0.5370(2) 0.60513(18) 0.0325(6) Uani 1 1 d . . . . .
C15 C 0.96039(16) 0.6198(2) 0.83120(17) 0.0295(5) Uani 1 1 d . . . . .
C16 C 0.98028(19) 0.6202(3) 0.91330(18) 0.0352(6) Uani 1 1 d . . . . .
H16 H 0.960911 0.563536 0.940758 0.042 Uiso 1 1 calc R U . . .
C17 C 1.0283(2) 0.7023(3) 0.95629(18) 0.0398(7) Uani 1 1 d . . . . .
H17 H 1.041936 0.702544 1.012994 0.048 Uiso 1 1 calc R U . . .
C18 C 1.05596(19) 0.7840(3) 0.91546(19) 0.0375(6) Uani 1 1 d . . . . .
Cl1 Cl 1.11642(6) 0.88806(7) 0.96970(6) 0.0535(2) Uani 1 1 d . . . . .
C19 C 1.0358(2) 0.7856(3) 0.8336(2) 0.0415(7) Uani 1 1 d . . . . .
H19 H 1.054386 0.842982 0.806318 0.050 Uiso 1 1 calc R U . . .
C20 C 0.9878(2) 0.7026(3) 0.79082(19) 0.0386(6) Uani 1 1 d . . . . .
H20 H 0.973945 0.702669 0.734114 0.046 Uiso 1 1 calc R U . . .
C21 C 0.91966(18) 0.2522(2) 0.74610(17) 0.0300(5) Uani 1 1 d . . . . .
H21 H 0.870282 0.213421 0.707448 0.036 Uiso 1 1 calc R U . . .
C22 C 0.9436(2) 0.1873(3) 0.82205(18) 0.0359(6) Uani 1 1 d . . . . .
H22A H 0.889107 0.181031 0.844555 0.043 Uiso 1 1 calc R U . . .
H22B H 0.993222 0.221893 0.862232 0.043 Uiso 1 1 calc R U . . .
C23 C 0.9751(2) 0.0787(3) 0.8028(2) 0.0425(7) Uani 1 1 d . . . . .
H23A H 0.993080 0.037203 0.852547 0.051 Uiso 1 1 calc R U . . .
H23B H 0.923577 0.042352 0.765927 0.051 Uiso 1 1 calc R U . . .
C24 C 1.0566(2) 0.0867(3) 0.7644(3) 0.0480(8) Uani 1 1 d . . . . .
H24A H 1.109878 0.117201 0.803287 0.058 Uiso 1 1 calc R U . . .
H24B H 1.073997 0.015970 0.750359 0.058 Uiso 1 1 calc R U . . .
C25 C 1.0332(2) 0.1542(3) 0.6897(2) 0.0445(7) Uani 1 1 d . . . . .
H25A H 0.984446 0.119618 0.648671 0.053 Uiso 1 1 calc R U . . .
H25B H 1.088188 0.161225 0.668057 0.053 Uiso 1 1 calc R U . . .
C26 C 1.0004(2) 0.2622(3) 0.7070(2) 0.0372(6) Uani 1 1 d . . . . .
H26A H 0.981128 0.302198 0.656649 0.045 Uiso 1 1 calc R U . . .
H26B H 1.051380 0.300470 0.743097 0.045 Uiso 1 1 calc R U . . .
C27 C 0.72402(17) 0.2836(2) 0.72771(17) 0.0290(5) Uani 1 1 d . . . . .
C28 C 0.69135(18) 0.2471(2) 0.79098(18) 0.0317(6) Uani 1 1 d . . . . .
C29 C 0.62579(19) 0.1691(2) 0.7796(2) 0.0355(6) Uani 1 1 d . . . . .
C30 C 0.59353(19) 0.1267(2) 0.7051(2) 0.0379(6) Uani 1 1 d . . . . .
C31 C 0.6255(2) 0.1624(3) 0.64099(19) 0.0374(6) Uani 1 1 d . . . . .
C32 C 0.68936(19) 0.2420(2) 0.65284(18) 0.0336(6) Uani 1 1 d . . . . .
F1 F 0.74608(13) 0.57570(15) 0.86517(11) 0.0407(4) Uani 1 1 d . . . . .
F2 F 0.66882(14) 0.74494(18) 0.91261(12) 0.0495(5) Uani 1 1 d . . . . .
F3 F 0.65886(14) 0.92645(17) 0.82964(14) 0.0526(5) Uani 1 1 d . . . . .
F4 F 0.71266(17) 0.93122(17) 0.69015(15) 0.0576(5) Uani 1 1 d . . . . .
F5 F 0.78050(14) 0.76113(16) 0.63702(12) 0.0471(4) Uani 1 1 d . . . . .
F6 F 0.66177(11) 0.55757(17) 0.59062(10) 0.0418(4) Uani 1 1 d . . . . .
F7 F 0.66051(13) 0.5307(2) 0.43576(11) 0.0499(5) Uani 1 1 d . . . . .
F8 F 0.82103(15) 0.5150(2) 0.39108(12) 0.0551(5) Uani 1 1 d . . . . .
F9 F 0.98314(13) 0.5198(2) 0.50366(14) 0.0572(6) Uani 1 1 d . . . . .
F10 F 0.98645(11) 0.53550(17) 0.65729(11) 0.0431(4) Uani 1 1 d . . . . .
F11 F 0.72201(12) 0.28986(15) 0.86306(10) 0.0401(4) Uani 1 1 d . . . . .
F12 F 0.59341(13) 0.13593(16) 0.84094(13) 0.0471(5) Uani 1 1 d . . . . .
F13 F 0.53006(13) 0.05198(17) 0.69284(15) 0.0530(5) Uani 1 1 d . . . . .
F14 F 0.59536(14) 0.11919(19) 0.56936(13) 0.0525(5) Uani 1 1 d . . . . .
F15 F 0.71928(13) 0.27900(17) 0.59060(11) 0.0442(4) Uani 1 1 d . . . . .
B101 B 0.3061(2) 0.5019(3) 0.68909(19) 0.0296(6) Uani 1 1 d . . . . .
N101 N 0.39363(15) 0.43607(19) 0.70058(14) 0.0289(5) Uani 1 1 d . . . . .
C101 C 0.44513(18) 0.4081(2) 0.77159(17) 0.0312(6) Uani 1 1 d . . . . .
O101 O 0.51621(14) 0.3593(2) 0.78729(13) 0.0419(5) Uani 1 1 d . . . . .
N102 N 0.40452(15) 0.4379(2) 0.83889(14) 0.0310(5) Uani 1 1 d . . . . .
C102 C 0.31398(18) 0.4497(2) 0.82546(16) 0.0292(5) Uani 1 1 d . . . . .
O102 O 0.26128(12) 0.46406(17) 0.75690(11) 0.0301(4) Uani 1 1 d . . . . .
C103 C 0.32014(18) 0.6268(2) 0.70827(16) 0.0295(5) Uani 1 1 d . . . . .
C104 C 0.40259(18) 0.6808(2) 0.73230(17) 0.0315(6) Uani 1 1 d . . . . .
C105 C 0.4082(2) 0.7858(3) 0.74682(17) 0.0376(6) Uani 1 1 d . . . . .
C106 C 0.3288(2) 0.8444(3) 0.7389(2) 0.0410(7) Uani 1 1 d . . . . .
C107 C 0.2450(2) 0.7939(3) 0.7171(2) 0.0412(7) Uani 1 1 d . . . . .
C108 C 0.2424(2) 0.6887(3) 0.70260(19) 0.0369(6) Uani 1 1 d . . . . .
C109 C 0.23841(17) 0.4752(2) 0.60336(17) 0.0314(6) Uani 1 1 d . . . . .
C110 C 0.23515(19) 0.5360(3) 0.53613(18) 0.0352(6) Uani 1 1 d . . . . .
C111 C 0.1843(2) 0.5096(3) 0.46039(18) 0.0390(7) Uani 1 1 d . . . . .
C112 C 0.1323(2) 0.4204(3) 0.44991(19) 0.0407(7) Uani 1 1 d . . . . .
C113 C 0.1334(2) 0.3567(3) 0.5142(2) 0.0415(7) Uani 1 1 d . . . . .
C114 C 0.18695(19) 0.3841(3) 0.58881(18) 0.0356(6) Uani 1 1 d . . . . .
C115 C 0.42299(17) 0.3962(2) 0.63209(16) 0.0292(5) Uani 1 1 d . . . . .
C116 C 0.4671(2) 0.4612(3) 0.58966(18) 0.0353(6) Uani 1 1 d . . . . .
H116 H 0.482055 0.530783 0.607175 0.042 Uiso 1 1 calc R U . . .
C117 C 0.4895(2) 0.4241(3) 0.52094(19) 0.0376(6) Uani 1 1 d . . . . .
H117 H 0.520145 0.468055 0.491440 0.045 Uiso 1 1 calc R U . . .
C118 C 0.46695(19) 0.3239(3) 0.49622(17) 0.0361(6) Uani 1 1 d . . . . .
Cl12 Cl 0.49266(7) 0.27770(9) 0.40952(5) 0.0549(2) Uani 1 1 d . . . . .
C119 C 0.4239(2) 0.2578(3) 0.5389(2) 0.0410(7) Uani 1 1 d . . . . .
H119 H 0.409203 0.188275 0.521188 0.049 Uiso 1 1 calc R U . . .
C120 C 0.4022(2) 0.2941(3) 0.60776(18) 0.0367(6) Uani 1 1 d . . . . .
H120 H 0.373383 0.249151 0.638086 0.044 Uiso 1 1 calc R U . . .
C121 C 0.46529(19) 0.4343(3) 0.92194(17) 0.0355(6) Uani 1 1 d . . . . .
H121 H 0.429986 0.467862 0.957475 0.043 Uiso 1 1 calc R U . . .
C122 C 0.5511(2) 0.5008(3) 0.9279(2) 0.0467(8) Uani 1 1 d . . . . .
H12A H 0.533241 0.573172 0.910878 0.056 Uiso 1 1 calc R U . . .
H12B H 0.587725 0.472187 0.892152 0.056 Uiso 1 1 calc R U . . .
C123 C 0.6088(3) 0.5004(4) 1.0144(2) 0.0636(12) Uani 1 1 d . . . . .
H12C H 0.666451 0.539690 1.017790 0.076 Uiso 1 1 calc R U . . .
H12D H 0.574306 0.535734 1.049021 0.076 Uiso 1 1 calc R U . . .
C124 C 0.6315(2) 0.3901(5) 1.0437(2) 0.0661(13) Uani 1 1 d . . . . .
H12E H 0.668389 0.391766 1.099699 0.079 Uiso 1 1 calc R U . . .
H12F H 0.668697 0.355946 1.010839 0.079 Uiso 1 1 calc R U . . .
C125 C 0.5445(3) 0.3274(4) 1.0390(2) 0.0581(11) Uani 1 1 d . . . . .
H12G H 0.508500 0.359857 1.073632 0.070 Uiso 1 1 calc R U . . .
H12H H 0.560933 0.255610 1.058557 0.070 Uiso 1 1 calc R U . . .
C126 C 0.4859(2) 0.3233(3) 0.9524(2) 0.0447(8) Uani 1 1 d . . . . .
H12I H 0.519655 0.285596 0.918266 0.054 Uiso 1 1 calc R U . . .
H12J H 0.427815 0.285515 0.950324 0.054 Uiso 1 1 calc R U . . .
C127 C 0.26733(17) 0.4447(3) 0.89274(16) 0.0323(6) Uani 1 1 d . . . . .
C128 C 0.2592(2) 0.5321(3) 0.9373(2) 0.0412(7) Uani 1 1 d . . . . .
C129 C 0.2138(2) 0.5267(4) 0.9983(2) 0.0521(10) Uani 1 1 d . . . . .
C130 C 0.1741(2) 0.4341(4) 1.0119(2) 0.0562(11) Uani 1 1 d . . . . .
C131 C 0.1805(2) 0.3474(4) 0.9677(2) 0.0513(10) Uani 1 1 d . . . . .
C132 C 0.22756(19) 0.3531(3) 0.90793(18) 0.0385(7) Uani 1 1 d . . . . .
F101 F 0.48383(11) 0.63003(15) 0.74160(11) 0.0385(4) Uani 1 1 d . . . . .
F102 F 0.48990(14) 0.83370(17) 0.76971(12) 0.0485(5) Uani 1 1 d . . . . .
F103 F 0.33308(18) 0.94667(17) 0.75322(14) 0.0571(5) Uani 1 1 d . . . . .
F104 F 0.16680(16) 0.84866(18) 0.71022(16) 0.0583(6) Uani 1 1 d . . . . .
F105 F 0.15849(12) 0.64402(16) 0.68081(14) 0.0475(5) Uani 1 1 d . . . . .
F106 F 0.28463(14) 0.62414(17) 0.54175(11) 0.0462(4) Uani 1 1 d . . . . .
F107 F 0.18555(15) 0.5711(2) 0.39785(12) 0.0547(5) Uani 1 1 d . . . . .
F108 F 0.07932(14) 0.3964(2) 0.37748(13) 0.0554(5) Uani 1 1 d . . . . .
F109 F 0.08346(16) 0.26858(19) 0.50510(14) 0.0599(6) Uani 1 1 d . . . . .
F110 F 0.18906(14) 0.31659(16) 0.64901(12) 0.0480(5) Uani 1 1 d . . . . .
F111 F 0.29741(17) 0.62294(19) 0.92336(16) 0.0593(6) Uani 1 1 d . . . . .
F112 F 0.21012(17) 0.6096(3) 1.04383(15) 0.0780(9) Uani 1 1 d . . . . .
F113 F 0.12969(15) 0.4288(3) 1.07027(14) 0.0889(11) Uani 1 1 d . . . . .
F114 F 0.14260(17) 0.2570(3) 0.98154(16) 0.0805(9) Uani 1 1 d . . . . .
F115 F 0.23496(15) 0.26770(18) 0.86575(13) 0.0532(5) Uani 1 1 d . . . . .


_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
B1 N1 1.541(3) . ?
B1 O2 1.557(4) . ?
B1 C3 1.617(4) . ?
B1 C9 1.637(4) . ?
N1 C1 1.334(4) . ?
N1 C15 1.441(4) . ?
C1 O1 1.213(3) . ?
C1 N2 1.477(4) . ?
N2 C2 1.333(3) . ?
N2 C21 1.503(4) . ?
C2 O2 1.261(4) . ?
C2 C27 1.497(4) . ?
C3 C8 1.381(4) . ?
C3 C4 1.395(4) . ?
C4 F1 1.350(4) . ?
C4 C5 1.373(4) . ?
C5 F2 1.350(4) . ?
C5 C6 1.373(5) . ?
C6 F3 1.340(4) . ?
C6 C7 1.385(5) . ?
C7 F4 1.333(4) . ?
C7 C8 1.378(5) . ?
C8 F5 1.354(4) . ?
C9 C10 1.393(4) . ?
C9 C14 1.394(4) . ?
C10 F6 1.352(3) . ?
C10 C11 1.371(4) . ?
C11 F7 1.342(3) . ?
C11 C12 1.387(4) . ?
C12 F8 1.334(4) . ?
C12 C13 1.373(4) . ?
C13 F9 1.343(3) . ?
C13 C14 1.375(4) . ?
C14 F10 1.347(3) . ?
C15 C16 1.376(4) . ?
C15 C20 1.386(4) . ?
C16 C17 1.384(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(5) . ?
C18 Cl1 1.750(3) . ?
C19 C20 1.391(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.520(4) . ?
C21 C26 1.529(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.531(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.529(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.521(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.521(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.378(4) . ?
C27 C28 1.383(4) . ?
C28 F11 1.334(3) . ?
C28 C29 1.382(4) . ?
C29 F12 1.338(4) . ?
C29 C30 1.371(5) . ?
C30 F13 1.330(4) . ?
C30 C31 1.387(5) . ?
C31 F14 1.330(4) . ?
C31 C32 1.379(4) . ?
C32 F15 1.348(4) . ?
B101 N101 1.532(4) . ?
B101 O102 1.563(3) . ?
B101 C109 1.615(4) . ?
B101 C103 1.637(5) . ?
N101 C101 1.329(4) . ?
N101 C115 1.451(3) . ?
C101 O101 1.209(4) . ?
C101 N102 1.487(3) . ?
N102 C102 1.330(3) . ?
N102 C121 1.501(4) . ?
C102 O102 1.267(3) . ?
C102 C127 1.496(4) . ?
C103 C104 1.389(4) . ?
C103 C108 1.394(4) . ?
C104 F101 1.356(3) . ?
C104 C105 1.367(5) . ?
C105 F102 1.342(4) . ?
C105 C106 1.387(5) . ?
C106 F103 1.331(4) . ?
C106 C107 1.381(5) . ?
C107 F104 1.347(4) . ?
C107 C108 1.370(5) . ?
C108 F105 1.350(4) . ?
C109 C114 1.388(4) . ?
C109 C110 1.389(4) . ?
C110 F106 1.341(4) . ?
C110 C111 1.386(4) . ?
C111 F107 1.341(4) . ?
C111 C112 1.371(5) . ?
C112 F108 1.344(4) . ?
C112 C113 1.374(5) . ?
C113 F109 1.343(4) . ?
C113 C114 1.387(5) . ?
C114 F110 1.346(4) . ?
C115 C116 1.380(4) . ?
C115 C120 1.386(4) . ?
C116 C117 1.393(4) . ?
C116 H116 0.9500 . ?
C117 C118 1.368(5) . ?
C117 H117 0.9500 . ?
C118 C119 1.382(5) . ?
C118 Cl12 1.738(3) . ?
C119 C120 1.387(4) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C126 1.522(5) . ?
C121 C122 1.526(4) . ?
C121 H121 1.0000 . ?
C122 C123 1.533(5) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C123 C124 1.512(8) . ?
C123 H12C 0.9900 . ?
C123 H12D 0.9900 . ?
C124 C125 1.516(6) . ?
C124 H12E 0.9900 . ?
C124 H12F 0.9900 . ?
C125 C126 1.540(5) . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C126 H12I 0.9900 . ?
C126 H12J 0.9900 . ?
C127 C132 1.370(5) . ?
C127 C128 1.380(5) . ?
C128 F111 1.344(4) . ?
C128 C129 1.389(5) . ?
C129 F112 1.330(5) . ?
C129 C130 1.373(7) . ?
C130 F113 1.338(4) . ?
C130 C131 1.364(7) . ?
C131 F114 1.337(5) . ?
C131 C132 1.387(5) . ?
C132 F115 1.334(4) . ?

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
N1 B1 O2 104.2(2) . . ?
N1 B1 C3 110.5(2) . . ?
O2 B1 C3 106.5(2) . . ?
N1 B1 C9 114.0(2) . . ?
O2 B1 C9 103.3(2) . . ?
C3 B1 C9 117.0(2) . . ?
C1 N1 C15 116.8(2) . . ?
C1 N1 B1 121.7(2) . . ?
C15 N1 B1 121.4(2) . . ?
O1 C1 N1 129.0(3) . . ?
O1 C1 N2 117.3(3) . . ?
N1 C1 N2 113.7(2) . . ?
C2 N2 C1 119.1(2) . . ?
C2 N2 C21 121.1(2) . . ?
C1 N2 C21 119.3(2) . . ?
O2 C2 N2 123.2(3) . . ?
O2 C2 C27 115.7(2) . . ?
N2 C2 C27 121.1(3) . . ?
C2 O2 B1 117.4(2) . . ?
C8 C3 C4 114.4(3) . . ?
C8 C3 B1 125.6(3) . . ?
C4 C3 B1 120.0(3) . . ?
F1 C4 C5 117.1(3) . . ?
F1 C4 C3 119.7(3) . . ?
C5 C4 C3 123.2(3) . . ?
F2 C5 C6 119.3(3) . . ?
F2 C5 C4 120.7(3) . . ?
C6 C5 C4 120.0(3) . . ?
F3 C6 C5 120.6(3) . . ?
F3 C6 C7 120.0(3) . . ?
C5 C6 C7 119.4(3) . . ?
F4 C7 C8 121.5(3) . . ?
F4 C7 C6 119.9(3) . . ?
C8 C7 C6 118.6(3) . . ?
F5 C8 C7 115.6(3) . . ?
F5 C8 C3 120.0(3) . . ?
C7 C8 C3 124.4(3) . . ?
C10 C9 C14 114.0(3) . . ?
C10 C9 B1 119.2(2) . . ?
C14 C9 B1 126.8(2) . . ?
F6 C10 C11 117.1(2) . . ?
F6 C10 C9 118.5(2) . . ?
C11 C10 C9 124.5(3) . . ?
F7 C11 C10 121.6(3) . . ?
F7 C11 C12 119.3(3) . . ?
C10 C11 C12 119.1(3) . . ?
F8 C12 C13 121.2(3) . . ?
F8 C12 C11 119.9(3) . . ?
C13 C12 C11 118.8(3) . . ?
F9 C13 C12 119.1(3) . . ?
F9 C13 C14 120.4(3) . . ?
C12 C13 C14 120.4(3) . . ?
F10 C14 C13 116.1(2) . . ?
F10 C14 C9 120.7(3) . . ?
C13 C14 C9 123.2(3) . . ?
C16 C15 C20 119.9(3) . . ?
C16 C15 N1 120.5(3) . . ?
C20 C15 N1 119.6(3) . . ?
C15 C16 C17 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 Cl1 119.7(3) . . ?
C17 C18 Cl1 119.0(2) . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 119.8(3) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
N2 C21 C22 113.1(2) . . ?
N2 C21 C26 111.3(2) . . ?
C22 C21 C26 112.4(2) . . ?
N2 C21 H21 106.6 . . ?
C22 C21 H21 106.6 . . ?
C26 C21 H21 106.6 . . ?
C21 C22 C23 109.3(3) . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C22 110.8(3) . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C23 111.2(3) . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.6(3) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C21 109.8(3) . . ?
C25 C26 H26A 109.7 . . ?
C21 C26 H26A 109.7 . . ?
C25 C26 H26B 109.7 . . ?
C21 C26 H26B 109.7 . . ?
H26A C26 H26B 108.2 . . ?
C32 C27 C28 119.0(3) . . ?
C32 C27 C2 121.2(3) . . ?
C28 C27 C2 119.6(3) . . ?
F11 C28 C29 120.1(3) . . ?
F11 C28 C27 119.3(3) . . ?
C29 C28 C27 120.6(3) . . ?
F12 C29 C30 120.3(3) . . ?
F12 C29 C28 120.0(3) . . ?
C30 C29 C28 119.7(3) . . ?
F13 C30 C29 120.6(3) . . ?
F13 C30 C31 119.0(3) . . ?
C29 C30 C31 120.4(3) . . ?
F14 C31 C32 120.8(3) . . ?
F14 C31 C30 119.9(3) . . ?
C32 C31 C30 119.2(3) . . ?
F15 C32 C27 119.3(3) . . ?
F15 C32 C31 119.7(3) . . ?
C27 C32 C31 121.0(3) . . ?
N101 B101 O102 104.1(2) . . ?
N101 B101 C109 109.3(2) . . ?
O102 B101 C109 109.3(2) . . ?
N101 B101 C103 116.6(2) . . ?
O102 B101 C103 102.1(2) . . ?
C109 B101 C103 114.4(2) . . ?
C101 N101 C115 115.7(2) . . ?
C101 N101 B101 123.7(2) . . ?
C115 N101 B101 120.6(2) . . ?
O101 C101 N101 129.0(3) . . ?
O101 C101 N102 117.7(3) . . ?
N101 C101 N102 113.3(2) . . ?
C102 N102 C101 119.2(2) . . ?
C102 N102 C121 121.8(2) . . ?
C101 N102 C121 118.0(2) . . ?
O102 C102 N102 123.9(2) . . ?
O102 C102 C127 115.3(2) . . ?
N102 C102 C127 120.7(2) . . ?
C102 O102 B101 117.4(2) . . ?
C104 C103 C108 114.0(3) . . ?
C104 C103 B101 127.4(2) . . ?
C108 C103 B101 118.5(3) . . ?
F101 C104 C105 115.9(3) . . ?
F101 C104 C103 120.4(3) . . ?
C105 C104 C103 123.7(3) . . ?
F102 C105 C104 121.0(3) . . ?
F102 C105 C106 118.8(3) . . ?
C104 C105 C106 120.2(3) . . ?
F103 C106 C107 120.7(3) . . ?
F103 C106 C105 120.9(3) . . ?
C107 C106 C105 118.4(3) . . ?
F104 C107 C108 120.7(3) . . ?
F104 C107 C106 119.7(3) . . ?
C108 C107 C106 119.6(3) . . ?
F105 C108 C107 116.8(3) . . ?
F105 C108 C103 119.1(3) . . ?
C107 C108 C103 124.1(3) . . ?
C114 C109 C110 114.6(3) . . ?
C114 C109 B101 122.8(3) . . ?
C110 C109 B101 122.2(3) . . ?
F106 C110 C111 116.2(3) . . ?
F106 C110 C109 120.4(3) . . ?
C111 C110 C109 123.4(3) . . ?
F107 C111 C112 120.2(3) . . ?
F107 C111 C110 120.3(3) . . ?
C112 C111 C110 119.5(3) . . ?
F108 C112 C111 120.1(3) . . ?
F108 C112 C113 120.3(3) . . ?
C111 C112 C113 119.6(3) . . ?
F109 C113 C112 120.5(3) . . ?
F109 C113 C114 120.1(3) . . ?
C112 C113 C114 119.4(3) . . ?
F110 C114 C113 117.0(3) . . ?
F110 C114 C109 119.5(3) . . ?
C113 C114 C109 123.5(3) . . ?
C116 C115 C120 120.7(3) . . ?
C116 C115 N101 120.0(3) . . ?
C120 C115 N101 119.2(3) . . ?
C115 C116 C117 119.5(3) . . ?
C115 C116 H116 120.2 . . ?
C117 C116 H116 120.2 . . ?
C118 C117 C116 119.6(3) . . ?
C118 C117 H117 120.2 . . ?
C116 C117 H117 120.2 . . ?
C117 C118 C119 121.4(3) . . ?
C117 C118 Cl12 119.9(2) . . ?
C119 C118 Cl12 118.7(3) . . ?
C118 C119 C120 119.3(3) . . ?
C118 C119 H119 120.3 . . ?
C120 C119 H119 120.3 . . ?
C115 C120 C119 119.6(3) . . ?
C115 C120 H120 120.2 . . ?
C119 C120 H120 120.2 . . ?
N102 C121 C126 112.6(3) . . ?
N102 C121 C122 110.7(2) . . ?
C126 C121 C122 113.6(3) . . ?
N102 C121 H121 106.5 . . ?
C126 C121 H121 106.5 . . ?
C122 C121 H121 106.5 . . ?
C121 C122 C123 109.3(3) . . ?
C121 C122 H12A 109.8 . . ?
C123 C122 H12A 109.8 . . ?
C121 C122 H12B 109.8 . . ?
C123 C122 H12B 109.8 . . ?
H12A C122 H12B 108.3 . . ?
C124 C123 C122 110.9(4) . . ?
C124 C123 H12C 109.5 . . ?
C122 C123 H12C 109.5 . . ?
C124 C123 H12D 109.5 . . ?
C122 C123 H12D 109.5 . . ?
H12C C123 H12D 108.1 . . ?
C123 C124 C125 110.9(3) . . ?
C123 C124 H12E 109.5 . . ?
C125 C124 H12E 109.5 . . ?
C123 C124 H12F 109.5 . . ?
C125 C124 H12F 109.5 . . ?
H12E C124 H12F 108.1 . . ?
C124 C125 C126 110.5(3) . . ?
C124 C125 H12G 109.5 . . ?
C126 C125 H12G 109.5 . . ?
C124 C125 H12H 109.5 . . ?
C126 C125 H12H 109.5 . . ?
H12G C125 H12H 108.1 . . ?
C121 C126 C125 108.8(3) . . ?
C121 C126 H12I 109.9 . . ?
C125 C126 H12I 109.9 . . ?
C121 C126 H12J 109.9 . . ?
C125 C126 H12J 109.9 . . ?
H12I C126 H12J 108.3 . . ?
C132 C127 C128 119.1(3) . . ?
C132 C127 C102 119.5(3) . . ?
C128 C127 C102 121.3(3) . . ?
F111 C128 C127 120.2(3) . . ?
F111 C128 C129 119.2(3) . . ?
C127 C128 C129 120.6(4) . . ?
F112 C129 C130 120.4(3) . . ?
F112 C129 C128 120.5(4) . . ?
C130 C129 C128 119.1(4) . . ?
F113 C130 C131 119.8(4) . . ?
F113 C130 C129 119.3(4) . . ?
C131 C130 C129 120.9(3) . . ?
F114 C131 C130 120.9(3) . . ?
F114 C131 C132 119.6(4) . . ?
C130 C131 C132 119.5(4) . . ?
F115 C132 C127 120.0(3) . . ?
F115 C132 C131 119.2(3) . . ?
C127 C132 C131 120.8(4) . . ?

_refine_diff_density_max         0.254
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_MM438
_database_code_depnum_ccdc_archive 'CCDC 1907928'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 cyclo-[B(C6F5)2N(C6H4Br)C(O)N(C6H11)C(C6F5)O]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H15 B Br F15 N2 O2'
_chemical_formula_sum            'C32 H15 B Br F15 N2 O2'
_chemical_formula_weight         835.18

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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.5607(5)
_cell_length_b                   12.1150(3)
_cell_length_c                   33.7225(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.091(3)
_cell_angle_gamma                90
_cell_volume                     6348.0(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12735
_cell_measurement_theta_min      3.8430
_cell_measurement_theta_max      76.0750

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_F_000             3296
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.918
_shelx_estimated_absorpt_T_min   0.475
_shelx_estimated_absorpt_T_max   0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            29127
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.766
_diffrn_reflns_theta_max         76.220
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             12289
_reflns_number_gt                10522
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0358P)²+5.8799P] 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         12289
_refine_ls_number_parameters     955
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0959
_refine_ls_wR_factor_gt          0.0914
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_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
N1 N 0.53728(11) 0.19673(14) 0.14127(5) 0.0201(4) Uani 1 1 d . . . . .
C1 C 0.50975(14) 0.30108(18) 0.14189(7) 0.0231(4) Uani 1 1 d . . . . .
O1 O 0.44771(11) 0.33743(13) 0.15743(6) 0.0339(4) Uani 1 1 d . . . . .
N2 N 0.56601(12) 0.37986(14) 0.12185(6) 0.0226(4) Uani 1 1 d . . . . .
C2 C 0.64645(14) 0.35360(17) 0.11592(6) 0.0207(4) Uani 1 1 d . . . . .
O2 O 0.67545(9) 0.25542(12) 0.11695(5) 0.0215(3) Uani 1 1 d . . . . .
B1 B 0.61197(16) 0.15711(19) 0.11701(8) 0.0202(5) Uani 1 1 d . . . . .
C3 C 0.58962(14) 0.13605(16) 0.06968(7) 0.0206(4) Uani 1 1 d . . . . .
C4 C 0.65457(14) 0.10019(18) 0.04589(7) 0.0231(4) Uani 1 1 d . . . . .
C5 C 0.64449(15) 0.08628(18) 0.00529(7) 0.0263(5) Uani 1 1 d . . . . .
C6 C 0.56627(16) 0.11024(19) -0.01377(7) 0.0276(5) Uani 1 1 d . . . . .
C7 C 0.49991(15) 0.14669(19) 0.00806(7) 0.0272(5) Uani 1 1 d . . . . .
C8 C 0.51270(14) 0.15937(17) 0.04875(7) 0.0240(5) Uani 1 1 d . . . . .
C9 C 0.66441(14) 0.05930(17) 0.14106(6) 0.0201(4) Uani 1 1 d . . . . .
C10 C 0.71536(15) 0.08370(17) 0.17485(7) 0.0233(4) Uani 1 1 d . . . . .
C11 C 0.76517(14) 0.00647(19) 0.19563(7) 0.0254(5) Uani 1 1 d . . . . .
C12 C 0.76380(14) -0.10169(19) 0.18306(7) 0.0244(5) Uani 1 1 d . . . . .
C13 C 0.71113(15) -0.13167(17) 0.15083(7) 0.0238(5) Uani 1 1 d . . . . .
C14 C 0.66289(14) -0.05160(17) 0.13053(6) 0.0216(4) Uani 1 1 d . . . . .
C15 C 0.49097(13) 0.11851(17) 0.16425(7) 0.0206(4) Uani 1 1 d . . . . .
C16 C 0.50110(15) 0.12009(19) 0.20534(7) 0.0264(5) Uani 1 1 d . . . . .
H16 H 0.535951 0.175106 0.218255 0.032 Uiso 1 1 calc R U . . .
C17 C 0.46049(15) 0.0416(2) 0.22761(7) 0.0299(5) Uani 1 1 d . . . . .
H17 H 0.467186 0.041981 0.255774 0.036 Uiso 1 1 calc R U . . .
C18 C 0.41009(14) -0.03729(19) 0.20808(8) 0.0279(5) Uani 1 1 d . . . . .
Br1 Br 0.35417(2) -0.14558(3) 0.23867(2) 0.04522(9) Uani 1 1 d . . . . .
C19 C 0.39944(16) -0.04040(19) 0.16743(8) 0.0301(5) Uani 1 1 d . . . . .
H19 H 0.364685 -0.095712 0.154637 0.036 Uiso 1 1 calc R U . . .
C20 C 0.44025(16) 0.03855(19) 0.14532(7) 0.0273(5) Uani 1 1 d . . . . .
H20 H 0.433373 0.037697 0.117155 0.033 Uiso 1 1 calc R U . . .
C21 C 0.53146(15) 0.49307(18) 0.11164(8) 0.0269(5) Uani 1 1 d . . . . .
H21 H 0.576078 0.530521 0.096150 0.032 Uiso 1 1 calc R U . . .
C22 C 0.51887(17) 0.56492(19) 0.14787(9) 0.0341(6) Uani 1 1 d . . . . .
H22A H 0.573956 0.571807 0.163786 0.041 Uiso 1 1 calc R U . . .
H22B H 0.476161 0.530387 0.164714 0.041 Uiso 1 1 calc R U . . .
C23 C 0.48738(19) 0.6793(2) 0.13442(10) 0.0448(7) Uani 1 1 d . . . . .
H23A H 0.475684 0.724443 0.157998 0.054 Uiso 1 1 calc R U . . .
H23B H 0.532948 0.716580 0.120020 0.054 Uiso 1 1 calc R U . . .
C24 C 0.40561(19) 0.6711(2) 0.10737(10) 0.0455(7) Uani 1 1 d . . . . .
H24A H 0.358715 0.638762 0.122341 0.055 Uiso 1 1 calc R U . . .
H24B H 0.387540 0.745846 0.098514 0.055 Uiso 1 1 calc R U . . .
C25 C 0.42102(19) 0.5994(2) 0.07126(10) 0.0444(7) Uani 1 1 d . . . . .
H25A H 0.465097 0.634492 0.055309 0.053 Uiso 1 1 calc R U . . .
H25B H 0.367074 0.593652 0.054431 0.053 Uiso 1 1 calc R U . . .
C26 C 0.45126(17) 0.4835(2) 0.08394(8) 0.0348(6) Uani 1 1 d . . . . .
H26A H 0.405137 0.445358 0.097694 0.042 Uiso 1 1 calc R U . . .
H26B H 0.464326 0.439713 0.060233 0.042 Uiso 1 1 calc R U . . .
C27 C 0.71285(14) 0.43818(17) 0.10822(7) 0.0220(4) Uani 1 1 d . . . . .
C28 C 0.75395(15) 0.49487(18) 0.13947(7) 0.0262(5) Uani 1 1 d . . . . .
C29 C 0.82178(15) 0.56471(19) 0.13349(8) 0.0302(5) Uani 1 1 d . . . . .
C30 C 0.85005(15) 0.57781(18) 0.09569(9) 0.0326(6) Uani 1 1 d . . . . .
C31 C 0.81047(15) 0.52162(19) 0.06418(8) 0.0297(5) Uani 1 1 d . . . . .
C32 C 0.74250(15) 0.45229(18) 0.07053(7) 0.0254(5) Uani 1 1 d . . . . .
F1 F 0.73282(8) 0.07646(12) 0.06276(4) 0.0318(3) Uani 1 1 d . . . . .
F2 F 0.70906(10) 0.04946(13) -0.01581(4) 0.0384(4) Uani 1 1 d . . . . .
F3 F 0.55451(11) 0.09574(13) -0.05305(4) 0.0389(4) Uani 1 1 d . . . . .
F4 F 0.42316(10) 0.16779(14) -0.01032(5) 0.0417(4) Uani 1 1 d . . . . .
F5 F 0.44366(9) 0.19594(13) 0.06762(4) 0.0339(3) Uani 1 1 d . . . . .
F6 F 0.71816(10) 0.18736(11) 0.18964(4) 0.0338(3) Uani 1 1 d . . . . .
F7 F 0.81339(10) 0.03486(13) 0.22835(5) 0.0386(3) Uani 1 1 d . . . . .
F8 F 0.81244(9) -0.17721(12) 0.20279(4) 0.0331(3) Uani 1 1 d . . . . .
F9 F 0.70691(10) -0.23761(11) 0.13960(4) 0.0340(3) Uani 1 1 d . . . . .
F10 F 0.61250(9) -0.08605(10) 0.09929(4) 0.0292(3) Uani 1 1 d . . . . .
F11 F 0.72873(10) 0.47866(13) 0.17626(4) 0.0383(3) Uani 1 1 d . . . . .
F12 F 0.86117(10) 0.61787(13) 0.16394(6) 0.0445(4) Uani 1 1 d . . . . .
F13 F 0.91558(10) 0.64478(13) 0.08957(6) 0.0493(4) Uani 1 1 d . . . . .
F14 F 0.83845(10) 0.53477(13) 0.02771(5) 0.0441(4) Uani 1 1 d . . . . .
F15 F 0.70330(10) 0.39823(12) 0.03982(4) 0.0359(3) Uani 1 1 d . . . . .
N101 N 0.03519(12) 0.25375(16) 0.09144(6) 0.0235(4) Uani 1 1 d . . . . .
C101 C 0.00620(14) 0.30417(19) 0.12348(7) 0.0244(5) Uani 1 1 d . . . . .
O101 O -0.05676(11) 0.36117(15) 0.12563(5) 0.0326(4) Uani 1 1 d . . . . .
N102 N 0.06373(12) 0.29098(16) 0.15949(6) 0.0241(4) Uani 1 1 d . . . . .
C102 C 0.14587(14) 0.26673(18) 0.15630(7) 0.0230(4) Uani 1 1 d . . . . .
O102 O 0.17590(10) 0.22472(13) 0.12543(5) 0.0262(3) Uani 1 1 d . . . . .
B101 B 0.11298(16) 0.1747(2) 0.09344(8) 0.0238(5) Uani 1 1 d . . . . .
C103 C 0.15874(15) 0.1767(2) 0.05146(7) 0.0264(5) Uani 1 1 d . . . . .
C104 C 0.12773(16) 0.1111(2) 0.02032(7) 0.0304(5) Uani 1 1 d . . . . .
C105 C 0.15474(19) 0.1206(2) -0.01804(8) 0.0380(6) Uani 1 1 d . . . . .
C106 C 0.21734(19) 0.1965(3) -0.02551(8) 0.0426(7) Uani 1 1 d . . . . .
C107 C 0.25141(17) 0.2626(2) 0.00447(9) 0.0410(7) Uani 1 1 d . . . . .
C108 C 0.22130(16) 0.2523(2) 0.04218(8) 0.0329(6) Uani 1 1 d . . . . .
C109 C 0.09481(15) 0.05055(19) 0.11042(7) 0.0249(5) Uani 1 1 d . . . . .
C110 C 0.01731(15) 0.0083(2) 0.12183(7) 0.0286(5) Uani 1 1 d . . . . .
C111 C 0.00747(17) -0.0984(2) 0.13559(8) 0.0338(6) Uani 1 1 d . . . . .
C112 C 0.07771(18) -0.1672(2) 0.13965(7) 0.0333(6) Uani 1 1 d . . . . .
C113 C 0.15656(17) -0.1284(2) 0.12989(8) 0.0317(5) Uani 1 1 d . . . . .
C114 C 0.16337(15) -0.0225(2) 0.11506(7) 0.0277(5) Uani 1 1 d . . . . .
C115 C -0.01418(14) 0.27506(19) 0.05475(7) 0.0240(4) Uani 1 1 d . . . . .
C116 C -0.09253(17) 0.2241(2) 0.04670(9) 0.0371(6) Uani 1 1 d . . . . .
H116 H -0.114838 0.174546 0.065414 0.045 Uiso 1 1 calc R U . . .
C117 C -0.13843(18) 0.2454(3) 0.01122(9) 0.0426(7) Uani 1 1 d . . . . .
H117 H -0.192578 0.211123 0.005493 0.051 Uiso 1 1 calc R U . . .
C118 C -0.10493(18) 0.3168(2) -0.01566(8) 0.0382(6) Uani 1 1 d . . . . .
Br11 Br -0.16943(3) 0.35114(4) -0.06337(2) 0.06450(12) Uani 1 1 d . . . . .
C119 C -0.02675(17) 0.3671(2) -0.00817(8) 0.0379(6) Uani 1 1 d . . . . .
H119 H -0.003971 0.415044 -0.027270 0.046 Uiso 1 1 calc R U . . .
C120 C 0.01853(16) 0.3471(2) 0.02758(8) 0.0322(5) Uani 1 1 d . . . . .
H120 H 0.072051 0.382840 0.033424 0.039 Uiso 1 1 calc R U . . .
C121 C 0.02908(15) 0.3193(2) 0.19905(7) 0.0265(5) Uani 1 1 d . . . . .
H121 H 0.073180 0.294596 0.219841 0.032 Uiso 1 1 calc R U . . .
C122 C -0.05244(16) 0.2535(2) 0.20552(7) 0.0297(5) Uani 1 1 d . . . . .
H12C H -0.040899 0.173679 0.202492 0.036 Uiso 1 1 calc R U . . .
H12D H -0.098230 0.274932 0.185477 0.036 Uiso 1 1 calc R U . . .
C123 C -0.08191(17) 0.2766(2) 0.24718(8) 0.0341(6) Uani 1 1 d . . . . .
H12G H -0.135861 0.235824 0.251218 0.041 Uiso 1 1 calc R U . . .
H12H H -0.037607 0.250302 0.267145 0.041 Uiso 1 1 calc R U . . .
C124 C -0.09693(17) 0.3996(2) 0.25300(8) 0.0343(6) Uani 1 1 d . . . . .
H12E H -0.144050 0.424809 0.234270 0.041 Uiso 1 1 calc R U . . .
H12F H -0.114649 0.413017 0.280347 0.041 Uiso 1 1 calc R U . . .
C125 C -0.01594(17) 0.4650(2) 0.24607(8) 0.0367(6) Uani 1 1 d . . . . .
H12I H 0.029328 0.444890 0.266545 0.044 Uiso 1 1 calc R U . . .
H12J H -0.028188 0.544765 0.248866 0.044 Uiso 1 1 calc R U . . .
C126 C 0.01727(17) 0.4434(2) 0.20481(8) 0.0322(5) Uani 1 1 d . . . . .
H12A H -0.024344 0.472486 0.184144 0.039 Uiso 1 1 calc R U . . .
H12B H 0.072877 0.481786 0.202234 0.039 Uiso 1 1 calc R U . . .
C127 C 0.21222(14) 0.28857(19) 0.18889(7) 0.0238(4) Uani 1 1 d . . . . .
C128 C 0.25606(16) 0.3876(2) 0.19046(7) 0.0292(5) Uani 1 1 d . . . . .
C129 C 0.32302(16) 0.4049(2) 0.21814(8) 0.0333(6) Uani 1 1 d . . . . .
C130 C 0.34678(15) 0.3226(2) 0.24440(8) 0.0345(6) Uani 1 1 d . . . . .
C131 C 0.30367(16) 0.2235(2) 0.24375(7) 0.0323(5) Uani 1 1 d . . . . .
C132 C 0.23754(15) 0.2067(2) 0.21568(7) 0.0282(5) Uani 1 1 d . . . . .
F101 F 0.06608(10) 0.03643(14) 0.02617(5) 0.0411(4) Uani 1 1 d . . . . .
F102 F 0.12007(13) 0.05799(16) -0.04731(5) 0.0552(5) Uani 1 1 d . . . . .
F103 F 0.24410(14) 0.20805(18) -0.06250(5) 0.0633(6) Uani 1 1 d . . . . .
F104 F 0.30997(12) 0.33920(15) -0.00334(6) 0.0587(5) Uani 1 1 d . . . . .
F105 F 0.25366(11) 0.32442(14) 0.06941(5) 0.0470(4) Uani 1 1 d . . . . .
F106 F -0.05470(9) 0.07098(12) 0.12052(5) 0.0391(4) Uani 1 1 d . . . . .
F107 F -0.06995(11) -0.13491(14) 0.14556(6) 0.0499(4) Uani 1 1 d . . . . .
F108 F 0.06940(12) -0.26946(13) 0.15379(5) 0.0463(4) Uani 1 1 d . . . . .
F109 F 0.22640(10) -0.19298(13) 0.13514(5) 0.0428(4) Uani 1 1 d . . . . .
F110 F 0.24215(9) 0.00998(12) 0.10510(5) 0.0366(3) Uani 1 1 d . . . . .
F111 F 0.23383(11) 0.46755(13) 0.16437(5) 0.0440(4) Uani 1 1 d . . . . .
F112 F 0.36448(11) 0.50146(15) 0.21945(6) 0.0509(4) Uani 1 1 d . . . . .
F113 F 0.41142(10) 0.33868(17) 0.27152(5) 0.0500(4) Uani 1 1 d . . . . .
F114 F 0.32314(11) 0.14718(15) 0.27121(5) 0.0478(4) Uani 1 1 d . . . . .
F115 F 0.19480(10) 0.11022(12) 0.21478(5) 0.0412(4) Uani 1 1 d . . . . .


_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
N1 C1 1.335(3) . ?
N1 C15 1.441(3) . ?
N1 B1 1.534(3) . ?
C1 O1 1.206(3) . ?
C1 N2 1.483(3) . ?
N2 C2 1.317(3) . ?
N2 C21 1.506(3) . ?
C2 O2 1.272(3) . ?
C2 C27 1.488(3) . ?
O2 B1 1.547(3) . ?
B1 C9 1.630(3) . ?
B1 C3 1.635(3) . ?
C3 C8 1.385(3) . ?
C3 C4 1.393(3) . ?
C4 F1 1.347(3) . ?
C4 C5 1.380(3) . ?
C5 F2 1.339(3) . ?
C5 C6 1.376(4) . ?
C6 F3 1.339(3) . ?
C6 C7 1.373(3) . ?
C7 F4 1.340(3) . ?
C7 C8 1.384(3) . ?
C8 F5 1.352(2) . ?
C9 C10 1.384(3) . ?
C9 C14 1.390(3) . ?
C10 F6 1.351(3) . ?
C10 C11 1.381(3) . ?
C11 F7 1.345(3) . ?
C11 C12 1.377(3) . ?
C12 F8 1.341(3) . ?
C12 C13 1.374(4) . ?
C13 F9 1.339(3) . ?
C13 C14 1.385(3) . ?
C14 F10 1.345(3) . ?
C15 C20 1.384(3) . ?
C15 C16 1.386(3) . ?
C16 C17 1.385(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(4) . ?
C18 Br1 1.908(2) . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.521(3) . ?
C21 C26 1.522(4) . ?
C21 H21 1.0000 . ?
C22 C23 1.530(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.528(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.525(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.534(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.385(3) . ?
C27 C32 1.386(3) . ?
C28 F11 1.336(3) . ?
C28 C29 1.376(3) . ?
C29 F12 1.333(3) . ?
C29 C30 1.380(4) . ?
C30 F13 1.328(3) . ?
C30 C31 1.379(4) . ?
C31 F14 1.336(3) . ?
C31 C32 1.376(3) . ?
C32 F15 1.344(3) . ?
N101 C101 1.340(3) . ?
N101 C115 1.444(3) . ?
N101 B101 1.542(3) . ?
C101 O101 1.204(3) . ?
C101 N102 1.478(3) . ?
N102 C102 1.322(3) . ?
N102 C121 1.505(3) . ?
C102 O102 1.270(3) . ?
C102 C127 1.491(3) . ?
O102 B101 1.541(3) . ?
B101 C103 1.619(3) . ?
B101 C109 1.640(3) . ?
C103 C104 1.383(4) . ?
C103 C108 1.384(3) . ?
C104 F101 1.341(3) . ?
C104 C105 1.386(3) . ?
C105 F102 1.336(3) . ?
C105 C106 1.372(4) . ?
C106 F103 1.343(3) . ?
C106 C107 1.373(5) . ?
C107 F104 1.337(3) . ?
C107 C108 1.385(4) . ?
C108 F105 1.346(3) . ?
C109 C110 1.384(3) . ?
C109 C114 1.389(3) . ?
C110 F106 1.352(3) . ?
C110 C111 1.385(4) . ?
C111 F107 1.343(3) . ?
C111 C112 1.375(4) . ?
C112 F108 1.337(3) . ?
C112 C113 1.370(4) . ?
C113 F109 1.343(3) . ?
C113 C114 1.383(4) . ?
C114 F110 1.347(3) . ?
C115 C116 1.381(3) . ?
C115 C120 1.382(3) . ?
C116 C117 1.384(4) . ?
C116 H116 0.9500 . ?
C117 C118 1.375(4) . ?
C117 H117 0.9500 . ?
C118 C119 1.372(4) . ?
C118 Br11 1.896(3) . ?
C119 C120 1.384(4) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C122 1.524(3) . ?
C121 C126 1.529(3) . ?
C121 H121 1.0000 . ?
C122 C123 1.527(3) . ?
C122 H12C 0.9900 . ?
C122 H12D 0.9900 . ?
C123 C124 1.522(4) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 C125 1.518(4) . ?
C124 H12E 0.9900 . ?
C124 H12F 0.9900 . ?
C125 C126 1.532(3) . ?
C125 H12I 0.9900 . ?
C125 H12J 0.9900 . ?
C126 H12A 0.9900 . ?
C126 H12B 0.9900 . ?
C127 C128 1.380(3) . ?
C127 C132 1.385(3) . ?
C128 F111 1.341(3) . ?
C128 C129 1.377(4) . ?
C129 F112 1.336(3) . ?
C129 C130 1.372(4) . ?
C130 F113 1.337(3) . ?
C130 C131 1.375(4) . ?
C131 F114 1.332(3) . ?
C131 C132 1.375(4) . ?
C132 F115 1.344(3) . ?

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
C1 N1 C15 116.36(17) . . ?
C1 N1 B1 123.88(17) . . ?
C15 N1 B1 119.74(16) . . ?
O1 C1 N1 128.1(2) . . ?
O1 C1 N2 117.98(19) . . ?
N1 C1 N2 113.86(17) . . ?
C2 N2 C1 120.21(18) . . ?
C2 N2 C21 121.04(17) . . ?
C1 N2 C21 118.55(17) . . ?
O2 C2 N2 124.08(19) . . ?
O2 C2 C27 113.59(18) . . ?
N2 C2 C27 122.32(19) . . ?
C2 O2 B1 119.62(17) . . ?
N1 B1 O2 105.18(16) . . ?
N1 B1 C9 109.61(17) . . ?
O2 B1 C9 104.94(18) . . ?
N1 B1 C3 116.23(19) . . ?
O2 B1 C3 102.76(16) . . ?
C9 B1 C3 116.53(17) . . ?
C8 C3 C4 113.8(2) . . ?
C8 C3 B1 126.72(19) . . ?
C4 C3 B1 119.2(2) . . ?
F1 C4 C5 116.41(19) . . ?
F1 C4 C3 119.4(2) . . ?
C5 C4 C3 124.2(2) . . ?
F2 C5 C6 119.5(2) . . ?
F2 C5 C4 121.3(2) . . ?
C6 C5 C4 119.2(2) . . ?
F3 C6 C7 120.4(2) . . ?
F3 C6 C5 120.3(2) . . ?
C7 C6 C5 119.3(2) . . ?
F4 C7 C6 119.4(2) . . ?
F4 C7 C8 120.9(2) . . ?
C6 C7 C8 119.7(2) . . ?
F5 C8 C7 115.3(2) . . ?
F5 C8 C3 120.9(2) . . ?
C7 C8 C3 123.8(2) . . ?
C10 C9 C14 114.7(2) . . ?
C10 C9 B1 120.23(19) . . ?
C14 C9 B1 125.1(2) . . ?
F6 C10 C11 115.9(2) . . ?
F6 C10 C9 120.5(2) . . ?
C11 C10 C9 123.6(2) . . ?
F7 C11 C12 119.6(2) . . ?
F7 C11 C10 121.1(2) . . ?
C12 C11 C10 119.3(2) . . ?
F8 C12 C13 120.6(2) . . ?
F8 C12 C11 119.8(2) . . ?
C13 C12 C11 119.6(2) . . ?
F9 C13 C12 119.7(2) . . ?
F9 C13 C14 121.0(2) . . ?
C12 C13 C14 119.4(2) . . ?
F10 C14 C13 116.58(19) . . ?
F10 C14 C9 120.1(2) . . ?
C13 C14 C9 123.3(2) . . ?
C20 C15 C16 120.1(2) . . ?
C20 C15 N1 120.1(2) . . ?
C16 C15 N1 119.7(2) . . ?
C17 C16 C15 120.1(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 118.7(2) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C19 C18 C17 122.0(2) . . ?
C19 C18 Br1 119.16(19) . . ?
C17 C18 Br1 118.81(18) . . ?
C18 C19 C20 118.9(2) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C15 C20 C19 120.0(2) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
N2 C21 C22 113.4(2) . . ?
N2 C21 C26 109.99(19) . . ?
C22 C21 C26 113.5(2) . . ?
N2 C21 H21 106.4 . . ?
C22 C21 H21 106.4 . . ?
C26 C21 H21 106.4 . . ?
C21 C22 C23 109.5(2) . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C24 C23 C22 111.2(2) . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
C22 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 110.6(2) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 C26 110.9(2) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.0 . . ?
C21 C26 C25 109.3(2) . . ?
C21 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C21 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C28 C27 C32 118.3(2) . . ?
C28 C27 C2 120.4(2) . . ?
C32 C27 C2 120.9(2) . . ?
F11 C28 C29 119.5(2) . . ?
F11 C28 C27 119.1(2) . . ?
C29 C28 C27 121.3(2) . . ?
F12 C29 C28 120.6(2) . . ?
F12 C29 C30 120.0(2) . . ?
C28 C29 C30 119.4(2) . . ?
F13 C30 C31 119.8(2) . . ?
F13 C30 C29 120.0(3) . . ?
C31 C30 C29 120.2(2) . . ?
F14 C31 C32 120.5(2) . . ?
F14 C31 C30 119.8(2) . . ?
C32 C31 C30 119.8(2) . . ?
F15 C32 C31 119.9(2) . . ?
F15 C32 C27 119.1(2) . . ?
C31 C32 C27 121.0(2) . . ?
C101 N101 C115 115.00(18) . . ?
C101 N101 B101 123.0(2) . . ?
C115 N101 B101 121.92(18) . . ?
O101 C101 N101 128.3(2) . . ?
O101 C101 N102 118.1(2) . . ?
N101 C101 N102 113.45(19) . . ?
C102 N102 C101 120.17(19) . . ?
C102 N102 C121 121.1(2) . . ?
C101 N102 C121 118.27(17) . . ?
O102 C102 N102 123.8(2) . . ?
O102 C102 C127 113.87(19) . . ?
N102 C102 C127 122.3(2) . . ?
C102 O102 B101 118.89(18) . . ?
O102 B101 N101 104.74(18) . . ?
O102 B101 C103 108.29(18) . . ?
N101 B101 C103 109.5(2) . . ?
O102 B101 C109 103.36(19) . . ?
N101 B101 C109 115.80(18) . . ?
C103 B101 C109 114.26(19) . . ?
C104 C103 C108 115.4(2) . . ?
C104 C103 B101 120.3(2) . . ?
C108 C103 B101 123.7(2) . . ?
F101 C104 C103 119.9(2) . . ?
F101 C104 C105 116.7(2) . . ?
C103 C104 C105 123.4(2) . . ?
F102 C105 C106 120.5(2) . . ?
F102 C105 C104 120.8(3) . . ?
C106 C105 C104 118.7(3) . . ?
F103 C106 C105 119.9(3) . . ?
F103 C106 C107 119.7(3) . . ?
C105 C106 C107 120.3(2) . . ?
F104 C107 C106 120.0(3) . . ?
F104 C107 C108 120.8(3) . . ?
C106 C107 C108 119.2(3) . . ?
F105 C108 C103 121.2(2) . . ?
F105 C108 C107 115.8(2) . . ?
C103 C108 C107 123.0(3) . . ?
C110 C109 C114 114.1(2) . . ?
C110 C109 B101 127.3(2) . . ?
C114 C109 B101 118.6(2) . . ?
F106 C110 C109 121.1(2) . . ?
F106 C110 C111 115.4(2) . . ?
C109 C110 C111 123.5(2) . . ?
F107 C111 C112 119.6(2) . . ?
F107 C111 C110 120.5(2) . . ?
C112 C111 C110 119.8(2) . . ?
F108 C112 C113 120.6(2) . . ?
F108 C112 C111 120.4(2) . . ?
C113 C112 C111 119.1(2) . . ?
F109 C113 C112 119.8(2) . . ?
F109 C113 C114 120.7(2) . . ?
C112 C113 C114 119.4(2) . . ?
F110 C114 C113 116.7(2) . . ?
F110 C114 C109 119.3(2) . . ?
C113 C114 C109 124.0(2) . . ?
C116 C115 C120 120.3(2) . . ?
C116 C115 N101 120.8(2) . . ?
C120 C115 N101 118.9(2) . . ?
C115 C116 C117 119.7(3) . . ?
C115 C116 H116 120.2 . . ?
C117 C116 H116 120.2 . . ?
C118 C117 C116 119.4(3) . . ?
C118 C117 H117 120.3 . . ?
C116 C117 H117 120.3 . . ?
C119 C118 C117 121.5(3) . . ?
C119 C118 Br11 118.8(2) . . ?
C117 C118 Br11 119.7(2) . . ?
C118 C119 C120 119.1(3) . . ?
C118 C119 H119 120.4 . . ?
C120 C119 H119 120.4 . . ?
C115 C120 C119 120.0(2) . . ?
C115 C120 H120 120.0 . . ?
C119 C120 H120 120.0 . . ?
N102 C121 C122 110.38(19) . . ?
N102 C121 C126 112.8(2) . . ?
C122 C121 C126 112.93(19) . . ?
N102 C121 H121 106.7 . . ?
C122 C121 H121 106.7 . . ?
C126 C121 H121 106.7 . . ?
C121 C122 C123 109.2(2) . . ?
C121 C122 H12C 109.8 . . ?
C123 C122 H12C 109.8 . . ?
C121 C122 H12D 109.8 . . ?
C123 C122 H12D 109.8 . . ?
H12C C122 H12D 108.3 . . ?
C124 C123 C122 110.7(2) . . ?
C124 C123 H12G 109.5 . . ?
C122 C123 H12G 109.5 . . ?
C124 C123 H12H 109.5 . . ?
C122 C123 H12H 109.5 . . ?
H12G C123 H12H 108.1 . . ?
C125 C124 C123 110.9(2) . . ?
C125 C124 H12E 109.5 . . ?
C123 C124 H12E 109.5 . . ?
C125 C124 H12F 109.5 . . ?
C123 C124 H12F 109.5 . . ?
H12E C124 H12F 108.0 . . ?
C124 C125 C126 112.0(2) . . ?
C124 C125 H12I 109.2 . . ?
C126 C125 H12I 109.2 . . ?
C124 C125 H12J 109.2 . . ?
C126 C125 H12J 109.2 . . ?
H12I C125 H12J 107.9 . . ?
C121 C126 C125 109.4(2) . . ?
C121 C126 H12A 109.8 . . ?
C125 C126 H12A 109.8 . . ?
C121 C126 H12B 109.8 . . ?
C125 C126 H12B 109.8 . . ?
H12A C126 H12B 108.2 . . ?
C128 C127 C132 118.4(2) . . ?
C128 C127 C102 120.3(2) . . ?
C132 C127 C102 121.0(2) . . ?
F111 C128 C129 119.6(2) . . ?
F111 C128 C127 119.6(2) . . ?
C129 C128 C127 120.9(2) . . ?
F112 C129 C130 120.2(2) . . ?
F112 C129 C128 120.2(3) . . ?
C130 C129 C128 119.7(2) . . ?
F113 C130 C129 120.1(3) . . ?
F113 C130 C131 119.1(3) . . ?
C129 C130 C131 120.7(2) . . ?
F114 C131 C130 120.2(2) . . ?
F114 C131 C132 120.6(2) . . ?
C130 C131 C132 119.1(2) . . ?
F115 C132 C131 119.7(2) . . ?
F115 C132 C127 119.0(2) . . ?
C131 C132 C127 121.3(2) . . ?

_refine_diff_density_max         0.502
_refine_diff_density_min         -0.758
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_MM380
_database_code_depnum_ccdc_archive 'CCDC 1907924'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 cyclo-[B(C6F5)2N(C6H5)C(O)N(C6H11)C(C6F5)O]*0.75hex
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H16 B F15 N2 O2, 0.75(C6 H14)'
_chemical_formula_sum            'C36.50 H26.50 B F15 N2 O2'
_chemical_formula_weight         820.91

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   12.7339(4)
_cell_length_b                   14.6283(5)
_cell_length_c                   21.2277(7)
_cell_angle_alpha                77.984(3)
_cell_angle_beta                 76.287(3)
_cell_angle_gamma                69.659(3)
_cell_volume                     3567.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11433
_cell_measurement_theta_min      3.7480
_cell_measurement_theta_max      75.9940

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_F_000             1662
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.319
_shelx_estimated_absorpt_T_min   0.797
_shelx_estimated_absorpt_T_max   0.925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96218
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            39525
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.650
_diffrn_reflns_theta_max         76.245
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14767
_reflns_number_gt                11372
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0539P)²+1.0949P] 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         14767
_refine_ls_number_parameters     1073
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1238
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.020
_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
B1 B 0.54490(16) 0.14346(14) 0.16801(10) 0.0273(4) Uani 1 1 d . . . . .
N1 N 0.42959(12) 0.22107(11) 0.18466(7) 0.0288(3) Uani 1 1 d . . . . .
N2 N 0.38378(13) 0.10782(12) 0.27557(8) 0.0309(3) Uani 1 1 d . . . . .
O1 O 0.24826(11) 0.25191(11) 0.24469(7) 0.0403(3) Uani 1 1 d . . . . .
O2 O 0.57252(10) 0.08469(9) 0.23522(6) 0.0283(2) Uani 1 1 d . . . . .
C1 C 0.34613(15) 0.20196(14) 0.23229(9) 0.0319(4) Uani 1 1 d . . . . .
C2 C 0.49292(15) 0.06452(13) 0.27838(9) 0.0285(3) Uani 1 1 d . . . . .
C3 C 0.54522(16) 0.05754(13) 0.12904(8) 0.0290(3) Uani 1 1 d . . . . .
C4 C 0.45156(17) 0.04912(14) 0.11089(9) 0.0346(4) Uani 1 1 d . . . . .
C5 C 0.4576(2) -0.02897(17) 0.08085(10) 0.0445(5) Uani 1 1 d . . . . .
C6 C 0.5588(2) -0.10155(17) 0.06836(11) 0.0493(6) Uani 1 1 d . . . . .
C7 C 0.6545(2) -0.09690(15) 0.08527(11) 0.0452(5) Uani 1 1 d . . . . .
C8 C 0.64550(17) -0.01843(14) 0.11510(9) 0.0340(4) Uani 1 1 d . . . . .
C9 C 0.64372(14) 0.19437(12) 0.13701(9) 0.0268(3) Uani 1 1 d . . . . .
C10 C 0.69360(15) 0.20246(13) 0.07143(9) 0.0290(3) Uani 1 1 d . . . . .
C11 C 0.77925(16) 0.24491(14) 0.04576(9) 0.0333(4) Uani 1 1 d . . . . .
C12 C 0.81896(16) 0.28104(14) 0.08738(10) 0.0358(4) Uani 1 1 d . . . . .
C13 C 0.77215(17) 0.27538(14) 0.15271(10) 0.0352(4) Uani 1 1 d . . . . .
C14 C 0.68508(15) 0.23434(13) 0.17632(9) 0.0302(3) Uani 1 1 d . . . . .
C15 C 0.40140(15) 0.31577(13) 0.14521(10) 0.0315(4) Uani 1 1 d . . . . .
C16 C 0.41440(18) 0.32208(16) 0.07780(11) 0.0406(4) Uani 1 1 d . . . . .
H16 H 0.436931 0.264094 0.057915 0.049 Uiso 1 1 calc R U . . .
C17 C 0.3942(2) 0.41389(19) 0.03960(13) 0.0542(6) Uani 1 1 d . . . . .
H17 H 0.405096 0.418602 -0.006663 0.065 Uiso 1 1 calc R U . . .
C18 C 0.3583(2) 0.49848(18) 0.06884(17) 0.0614(7) Uani 1 1 d . . . . .
H18 H 0.343567 0.561240 0.042754 0.074 Uiso 1 1 calc R U . . .
C19 C 0.3440(2) 0.49136(17) 0.13569(17) 0.0611(7) Uani 1 1 d . . . . .
H19 H 0.318508 0.549492 0.155729 0.073 Uiso 1 1 calc R U . . .
C20 C 0.3666(2) 0.40007(16) 0.17422(13) 0.0477(5) Uani 1 1 d . . . . .
H20 H 0.358039 0.395634 0.220334 0.057 Uiso 1 1 calc R U . . .
C21 C 0.29521(16) 0.06821(15) 0.32152(10) 0.0345(4) Uani 1 1 d . . . . .
H21 H 0.338161 0.003460 0.344034 0.041 Uiso 1 1 calc R U . . .
C22 C 0.22192(18) 0.04504(16) 0.28416(10) 0.0394(4) Uani 1 1 d . . . . .
H22A H 0.270896 0.002146 0.251053 0.047 Uiso 1 1 calc R U . . .
H22B H 0.175888 0.106669 0.261143 0.047 Uiso 1 1 calc R U . . .
C23 C 0.14384(19) -0.00675(19) 0.33199(12) 0.0489(5) Uani 1 1 d . . . . .
H23A H 0.091899 -0.017392 0.308181 0.059 Uiso 1 1 calc R U . . .
H23B H 0.190294 -0.072006 0.350718 0.059 Uiso 1 1 calc R U . . .
C24 C 0.0740(2) 0.0525(2) 0.38713(13) 0.0529(6) Uani 1 1 d . . . . .
H24A H 0.028102 0.014635 0.418541 0.063 Uiso 1 1 calc R U . . .
H24B H 0.020945 0.114553 0.368957 0.063 Uiso 1 1 calc R U . . .
C25 C 0.1495(2) 0.07644(19) 0.42289(11) 0.0463(5) Uani 1 1 d . . . . .
H25A H 0.196612 0.014707 0.445229 0.056 Uiso 1 1 calc R U . . .
H25B H 0.101222 0.118340 0.456681 0.056 Uiso 1 1 calc R U . . .
C26 C 0.22744(19) 0.13010(17) 0.37541(10) 0.0412(4) Uani 1 1 d . . . . .
H26A H 0.181165 0.195207 0.356376 0.049 Uiso 1 1 calc R U . . .
H26B H 0.279733 0.140526 0.399077 0.049 Uiso 1 1 calc R U . . .
C27 C 0.53163(14) -0.01149(14) 0.33410(9) 0.0298(3) Uani 1 1 d . . . . .
C28 C 0.54445(16) -0.10974(14) 0.33526(9) 0.0338(4) Uani 1 1 d . . . . .
C29 C 0.58692(19) -0.17996(16) 0.38505(11) 0.0446(5) Uani 1 1 d . . . . .
C30 C 0.6194(2) -0.15173(19) 0.43373(11) 0.0509(6) Uani 1 1 d . . . . .
C31 C 0.60755(19) -0.0552(2) 0.43353(10) 0.0466(5) Uani 1 1 d . . . . .
C32 C 0.56368(17) 0.01475(16) 0.38393(10) 0.0373(4) Uani 1 1 d . . . . .
F1 F 0.34857(10) 0.11719(10) 0.12160(7) 0.0444(3) Uani 1 1 d . . . . .
F2 F 0.36433(15) -0.03194(12) 0.06385(7) 0.0610(4) Uani 1 1 d . . . . .
F3 F 0.56533(19) -0.17700(12) 0.03917(8) 0.0740(5) Uani 1 1 d . . . . .
F4 F 0.75502(15) -0.16611(10) 0.07203(8) 0.0653(4) Uani 1 1 d . . . . .
F5 F 0.74147(10) -0.01729(8) 0.13062(6) 0.0406(3) Uani 1 1 d . . . . .
F6 F 0.66020(10) 0.16796(9) 0.02829(5) 0.0385(2) Uani 1 1 d . . . . .
F7 F 0.82393(12) 0.25050(10) -0.01780(6) 0.0479(3) Uani 1 1 d . . . . .
F8 F 0.90253(12) 0.32125(11) 0.06390(7) 0.0540(3) Uani 1 1 d . . . . .
F9 F 0.81171(12) 0.31005(10) 0.19315(7) 0.0504(3) Uani 1 1 d . . . . .
F10 F 0.64045(11) 0.23464(9) 0.24048(6) 0.0423(3) Uani 1 1 d . . . . .
F11 F 0.51193(10) -0.13565(9) 0.28809(6) 0.0424(3) Uani 1 1 d . . . . .
F12 F 0.59598(15) -0.27392(10) 0.38682(8) 0.0664(4) Uani 1 1 d . . . . .
F13 F 0.66287(15) -0.21894(14) 0.48147(8) 0.0769(5) Uani 1 1 d . . . . .
F14 F 0.63772(14) -0.02793(15) 0.48144(7) 0.0667(4) Uani 1 1 d . . . . .
F15 F 0.55184(13) 0.10948(11) 0.38377(7) 0.0524(3) Uani 1 1 d . . . . .
B101 B 0.03979(17) 0.63621(14) 0.28320(9) 0.0280(4) Uani 1 1 d . . . . .
N101 N -0.07661(13) 0.71334(11) 0.27795(7) 0.0289(3) Uani 1 1 d . . . . .
N102 N -0.12320(13) 0.60310(11) 0.23013(8) 0.0310(3) Uani 1 1 d . . . . .
O101 O -0.25475(12) 0.75098(11) 0.25437(8) 0.0433(3) Uani 1 1 d . . . . .
O102 O 0.06557(10) 0.57497(9) 0.22661(6) 0.0277(2) Uani 1 1 d . . . . .
C101 C -0.15875(16) 0.69749(14) 0.25650(9) 0.0324(4) Uani 1 1 d . . . . .
C102 C -0.01469(15) 0.55712(12) 0.21086(8) 0.0278(3) Uani 1 1 d . . . . .
C103 C 0.13735(15) 0.68966(12) 0.26620(9) 0.0283(3) Uani 1 1 d . . . . .
C104 C 0.16492(16) 0.73317(13) 0.20233(9) 0.0316(4) Uani 1 1 d . . . . .
C105 C 0.25040(18) 0.77621(14) 0.18203(10) 0.0384(4) Uani 1 1 d . . . . .
C106 C 0.30920(17) 0.78060(15) 0.22724(11) 0.0403(4) Uani 1 1 d . . . . .
C107 C 0.28389(17) 0.74059(15) 0.29141(11) 0.0379(4) Uani 1 1 d . . . . .
C108 C 0.19897(16) 0.69645(13) 0.30968(9) 0.0323(4) Uani 1 1 d . . . . .
C109 C 0.04437(18) 0.55147(13) 0.34720(9) 0.0342(4) Uani 1 1 d . . . . .
C110 C -0.0470(2) 0.53881(15) 0.39405(10) 0.0420(5) Uani 1 1 d . . . . .
C111 C -0.0380(3) 0.4578(2) 0.44298(11) 0.0581(7) Uani 1 1 d . . . . .
C112 C 0.0653(3) 0.38635(17) 0.44522(12) 0.0596(7) Uani 1 1 d . . . . .
C113 C 0.1587(3) 0.39558(16) 0.40000(12) 0.0528(6) Uani 1 1 d . . . . .
C114 C 0.1466(2) 0.47688(14) 0.35250(10) 0.0414(5) Uani 1 1 d . . . . .
C115 C -0.10410(15) 0.80717(13) 0.29989(9) 0.0297(3) Uani 1 1 d . . . . .
C116 C -0.14162(18) 0.89343(15) 0.25874(12) 0.0412(4) Uani 1 1 d . . . . .
H116 H -0.151987 0.891696 0.216185 0.049 Uiso 1 1 calc R U . . .
C117 C -0.16410(19) 0.98299(15) 0.28034(14) 0.0496(5) Uani 1 1 d . . . . .
H117 H -0.191258 1.042718 0.252577 0.060 Uiso 1 1 calc R U . . .
C118 C -0.14739(18) 0.98595(17) 0.34159(14) 0.0488(6) Uani 1 1 d . . . . .
H118 H -0.162576 1.047471 0.355782 0.059 Uiso 1 1 calc R U . . .
C119 C -0.10849(19) 0.89929(18) 0.38235(11) 0.0455(5) Uani 1 1 d . . . . .
H119 H -0.096372 0.901212 0.424462 0.055 Uiso 1 1 calc R U . . .
C120 C -0.08713(18) 0.80933(15) 0.36170(10) 0.0372(4) Uani 1 1 d . . . . .
H120 H -0.061058 0.749665 0.389755 0.045 Uiso 1 1 calc R U . . .
C121 C -0.21352(17) 0.56902(15) 0.21661(11) 0.0394(4) Uani 1 1 d . . . . .
H121 H -0.173819 0.501098 0.204805 0.047 Uiso 1 1 calc R U . . .
C122 C -0.2644(2) 0.62946(18) 0.15807(16) 0.0585(7) Uani 1 1 d . . . . .
H12A H -0.203465 0.630854 0.119365 0.070 Uiso 1 1 calc R U . . .
H12B H -0.305869 0.697942 0.166836 0.070 Uiso 1 1 calc R U . . .
C123 C -0.3467(3) 0.5827(3) 0.1448(2) 0.0893(13) Uani 1 1 d . . . . .
H12C H -0.385341 0.624613 0.108703 0.107 Uiso 1 1 calc R U . . .
H12D H -0.302863 0.517455 0.130808 0.107 Uiso 1 1 calc R U . . .
C124 C -0.4347(3) 0.5706(3) 0.2044(3) 0.122(2) Uani 1 1 d . . . . .
H12E H -0.484817 0.636432 0.214972 0.146 Uiso 1 1 calc R U . . .
H12F H -0.482370 0.536269 0.194578 0.146 Uiso 1 1 calc R U . . .
C125 C -0.3828(3) 0.5139(3) 0.2623(2) 0.1000(17) Uani 1 1 d . . . . .
H12G H -0.341032 0.445279 0.253911 0.120 Uiso 1 1 calc R U . . .
H12H H -0.444157 0.512001 0.300773 0.120 Uiso 1 1 calc R U . . .
C126 C -0.3006(2) 0.5585(2) 0.27820(16) 0.0669(8) Uani 1 1 d . . . . .
H12I H -0.343167 0.623625 0.292626 0.080 Uiso 1 1 calc R U . . .
H12J H -0.261893 0.514995 0.313890 0.080 Uiso 1 1 calc R U . . .
C127 C 0.02460(15) 0.47998(13) 0.16658(9) 0.0293(3) Uani 1 1 d . . . . .
C128 C 0.06046(17) 0.50470(14) 0.10054(10) 0.0353(4) Uani 1 1 d . . . . .
C129 C 0.10612(18) 0.43429(17) 0.05865(10) 0.0418(4) Uani 1 1 d . . . . .
C130 C 0.11566(17) 0.33784(17) 0.08370(12) 0.0437(5) Uani 1 1 d . . . . .
C131 C 0.08012(18) 0.31144(14) 0.14913(12) 0.0408(5) Uani 1 1 d . . . . .
C132 C 0.03540(16) 0.38258(14) 0.19058(10) 0.0327(4) Uani 1 1 d . . . . .
F101 F 0.10775(11) 0.73439(9) 0.15642(6) 0.0419(3) Uani 1 1 d . . . . .
F102 F 0.27619(14) 0.81317(11) 0.11956(7) 0.0565(4) Uani 1 1 d . . . . .
F103 F 0.39153(13) 0.82321(11) 0.20854(8) 0.0579(4) Uani 1 1 d . . . . .
F104 F 0.34183(12) 0.74435(11) 0.33557(7) 0.0544(3) Uani 1 1 d . . . . .
F105 F 0.17813(11) 0.65940(9) 0.37317(6) 0.0429(3) Uani 1 1 d . . . . .
F106 F -0.15167(13) 0.60561(11) 0.39445(7) 0.0544(3) Uani 1 1 d . . . . .
F107 F -0.1299(2) 0.45057(14) 0.48741(8) 0.0813(6) Uani 1 1 d . . . . .
F108 F 0.0737(2) 0.30818(13) 0.49191(9) 0.0886(7) Uani 1 1 d . . . . .
F109 F 0.26031(18) 0.32633(10) 0.40213(9) 0.0747(5) Uani 1 1 d . . . . .
F110 F 0.24151(11) 0.48136(9) 0.30961(7) 0.0462(3) Uani 1 1 d . . . . .
F111 F 0.05100(13) 0.59873(10) 0.07613(6) 0.0505(3) Uani 1 1 d . . . . .
F112 F 0.13862(14) 0.45970(13) -0.00520(7) 0.0618(4) Uani 1 1 d . . . . .
F113 F 0.15903(13) 0.26962(12) 0.04343(9) 0.0649(4) Uani 1 1 d . . . . .
F114 F 0.08608(14) 0.21832(9) 0.17219(9) 0.0604(4) Uani 1 1 d . . . . .
F115 F -0.00051(11) 0.35756(9) 0.25421(7) 0.0453(3) Uani 1 1 d . . . . .
C1R C 1.0623(4) 0.0248(3) 0.1316(2) 0.0945(12) Uani 1 1 d . . . . .
H1R1 H 1.120703 0.046166 0.141540 0.142 Uiso 1 1 calc R U . . .
H1R2 H 0.986666 0.068510 0.147726 0.142 Uiso 1 1 calc R U . . .
H1R3 H 1.069465 -0.042775 0.152957 0.142 Uiso 1 1 calc R U . . .
C2R C 1.0777(3) 0.0284(3) 0.0582(2) 0.0942(13) Uani 1 1 d . . . . .
H2R1 H 1.072387 0.096568 0.037086 0.113 Uiso 1 1 calc R U . . .
H2R2 H 1.155069 -0.014560 0.042311 0.113 Uiso 1 1 calc R U . . .
C3R C 0.9942(3) -0.0023(2) 0.0376(2) 0.0846(12) Uani 1 1 d . . . . .
H3R1 H 0.916971 0.039833 0.054564 0.102 Uiso 1 1 calc R U . . .
H3R2 H 1.000651 -0.070764 0.058353 0.102 Uiso 1 1 calc R U . . .
C1S C 0.5940(14) 0.5290(17) 0.5654(15) 0.295(18) Uani 0.540(9) 1 d D . P A 1
H1S1 H 0.623171 0.468666 0.545026 0.442 Uiso 0.540(9) 1 calc R U P A 1
H1S2 H 0.646562 0.567732 0.549117 0.442 Uiso 0.540(9) 1 calc R U P A 1
H1S3 H 0.587269 0.511894 0.613064 0.442 Uiso 0.540(9) 1 calc R U P A 1
C2S C 0.4810(12) 0.5875(9) 0.5490(8) 0.157(6) Uani 0.540(9) 1 d D . P A 1
H2S1 H 0.429699 0.546592 0.564585 0.188 Uiso 0.540(9) 1 calc R U P A 1
H2S2 H 0.488847 0.602293 0.500795 0.188 Uiso 0.540(9) 1 calc R U P A 1
C3S C 0.4235(12) 0.6860(9) 0.5782(10) 0.214(11) Uani 0.540(9) 1 d D . P A 1
H3S1 H 0.435280 0.675898 0.623899 0.257 Uiso 0.540(9) 1 calc R U P A 1
H3S2 H 0.459099 0.735844 0.552548 0.257 Uiso 0.540(9) 1 calc R U P A 1
C4S C 0.2984(12) 0.7227(10) 0.5767(7) 0.236(13) Uani 0.540(9) 1 d D . P A 1
H4S1 H 0.259122 0.776460 0.603910 0.283 Uiso 0.540(9) 1 calc R U P A 1
H4S2 H 0.264715 0.668806 0.593815 0.283 Uiso 0.540(9) 1 calc R U P A 1
C5S C 0.2861(12) 0.7615(16) 0.5030(6) 0.217(10) Uani 0.540(9) 1 d D . P A 1
H5S1 H 0.313083 0.819544 0.487224 0.261 Uiso 0.540(9) 1 calc R U P A 1
H5S2 H 0.331915 0.709598 0.475163 0.261 Uiso 0.540(9) 1 calc R U P A 1
C6S C 0.1640(7) 0.7886(6) 0.4999(5) 0.090(2) Uani 0.540(9) 1 d D . P A 1
H6S1 H 0.152862 0.813189 0.454579 0.135 Uiso 0.540(9) 1 calc R U P A 1
H6S2 H 0.138427 0.730557 0.515568 0.135 Uiso 0.540(9) 1 calc R U P A 1
H6S3 H 0.119679 0.840015 0.527575 0.135 Uiso 0.540(9) 1 calc R U P A 1
C1T C 0.5970(11) 0.5436(8) 0.5639(9) 0.108(5) Uani 0.460(9) 1 d D . P A 2
H1T1 H 0.663603 0.528780 0.584227 0.162 Uiso 0.460(9) 1 calc R U P A 2
H1T2 H 0.565897 0.488453 0.576873 0.162 Uiso 0.460(9) 1 calc R U P A 2
H1T3 H 0.619552 0.553590 0.516121 0.162 Uiso 0.460(9) 1 calc R U P A 2
C2T C 0.5063(11) 0.6371(10) 0.5863(10) 0.212(13) Uani 0.460(9) 1 d D . P A 2
H2T1 H 0.536646 0.693410 0.573484 0.254 Uiso 0.460(9) 1 calc R U P A 2
H2T2 H 0.482753 0.627983 0.634507 0.254 Uiso 0.460(9) 1 calc R U P A 2
C3T C 0.4029(11) 0.6567(10) 0.5524(12) 0.185(10) Uani 0.460(9) 1 d D . P A 2
H3T1 H 0.430919 0.630187 0.510163 0.222 Uiso 0.460(9) 1 calc R U P A 2
H3T2 H 0.351429 0.620957 0.580340 0.222 Uiso 0.460(9) 1 calc R U P A 2
C4T C 0.3389(13) 0.7605(9) 0.5406(11) 0.184(10) Uani 0.460(9) 1 d D . P A 2
H4T1 H 0.378620 0.791531 0.500497 0.220 Uiso 0.460(9) 1 calc R U P A 2
H4T2 H 0.336669 0.792978 0.577657 0.220 Uiso 0.460(9) 1 calc R U P A 2
C5T C 0.2156(11) 0.7777(16) 0.5325(10) 0.230(14) Uani 0.460(9) 1 d D . P A 2
H5T1 H 0.171113 0.848404 0.531411 0.276 Uiso 0.460(9) 1 calc R U P A 2
H5T2 H 0.215766 0.756304 0.491155 0.276 Uiso 0.460(9) 1 calc R U P A 2
C6T C 0.1661(14) 0.7195(11) 0.5887(12) 0.205(11) Uani 0.460(9) 1 d D . P A 2
H6T1 H 0.087596 0.728348 0.585462 0.307 Uiso 0.460(9) 1 calc R U P A 2
H6T2 H 0.211011 0.649820 0.589121 0.307 Uiso 0.460(9) 1 calc R U P A 2
H6T3 H 0.166566 0.741490 0.629189 0.307 Uiso 0.460(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 N1 1.527(2) . ?
B1 O2 1.554(2) . ?
B1 C9 1.620(2) . ?
B1 C3 1.641(2) . ?
N1 C1 1.345(2) . ?
N1 C15 1.436(2) . ?
N2 C2 1.322(2) . ?
N2 C1 1.481(2) . ?
N2 C21 1.502(2) . ?
O1 C1 1.203(2) . ?
O2 C2 1.268(2) . ?
C2 C27 1.492(3) . ?
C3 C8 1.387(3) . ?
C3 C4 1.388(3) . ?
C4 F1 1.345(2) . ?
C4 C5 1.391(3) . ?
C5 F2 1.337(3) . ?
C5 C6 1.364(4) . ?
C6 F3 1.344(2) . ?
C6 C7 1.376(4) . ?
C7 F4 1.338(3) . ?
C7 C8 1.382(3) . ?
C8 F5 1.345(2) . ?
C9 C10 1.386(3) . ?
C9 C14 1.393(2) . ?
C10 F6 1.342(2) . ?
C10 C11 1.386(3) . ?
C11 F7 1.332(2) . ?
C11 C12 1.381(3) . ?
C12 F8 1.337(2) . ?
C12 C13 1.371(3) . ?
C13 F9 1.346(2) . ?
C13 C14 1.384(3) . ?
C14 F10 1.346(2) . ?
C15 C20 1.379(3) . ?
C15 C16 1.388(3) . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.514(3) . ?
C21 C22 1.516(3) . ?
C21 H21 1.0000 . ?
C22 C23 1.523(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.518(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.521(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.535(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.384(3) . ?
C27 C28 1.385(3) . ?
C28 F11 1.335(2) . ?
C28 C29 1.377(3) . ?
C29 F12 1.332(3) . ?
C29 C30 1.382(4) . ?
C30 F13 1.331(3) . ?
C30 C31 1.366(4) . ?
C31 F14 1.342(3) . ?
C31 C32 1.378(3) . ?
C32 F15 1.340(3) . ?
B101 N101 1.532(2) . ?
B101 O102 1.552(2) . ?
B101 C103 1.622(2) . ?
B101 C109 1.635(3) . ?
N101 C101 1.339(2) . ?
N101 C115 1.442(2) . ?
N102 C102 1.315(2) . ?
N102 C101 1.481(2) . ?
N102 C121 1.506(2) . ?
O101 C101 1.206(2) . ?
O102 C102 1.268(2) . ?
C102 C127 1.494(2) . ?
C103 C108 1.383(3) . ?
C103 C104 1.392(3) . ?
C104 F101 1.342(2) . ?
C104 C105 1.381(3) . ?
C105 F102 1.333(3) . ?
C105 C106 1.373(3) . ?
C106 F103 1.341(2) . ?
C106 C107 1.376(3) . ?
C107 F104 1.343(2) . ?
C107 C108 1.385(3) . ?
C108 F105 1.344(2) . ?
C109 C110 1.379(3) . ?
C109 C114 1.389(3) . ?
C110 F106 1.351(3) . ?
C110 C111 1.394(3) . ?
C111 F107 1.338(3) . ?
C111 C112 1.371(5) . ?
C112 F108 1.340(3) . ?
C112 C113 1.368(5) . ?
C113 F109 1.342(3) . ?
C113 C114 1.379(3) . ?
C114 F110 1.342(3) . ?
C115 C116 1.380(3) . ?
C115 C120 1.388(3) . ?
C116 C117 1.391(3) . ?
C116 H116 0.9500 . ?
C117 C118 1.378(4) . ?
C117 H117 0.9500 . ?
C118 C119 1.382(4) . ?
C118 H118 0.9500 . ?
C119 C120 1.390(3) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C122 1.507(4) . ?
C121 C126 1.520(3) . ?
C121 H121 1.0000 . ?
C122 C123 1.537(3) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C123 C124 1.502(7) . ?
C123 H12C 0.9900 . ?
C123 H12D 0.9900 . ?
C124 C125 1.489(7) . ?
C124 H12E 0.9900 . ?
C124 H12F 0.9900 . ?
C125 C126 1.539(4) . ?
C125 H12G 0.9900 . ?
C125 H12H 0.9900 . ?
C126 H12I 0.9900 . ?
C126 H12J 0.9900 . ?
C127 C132 1.380(3) . ?
C127 C128 1.380(3) . ?
C128 F111 1.339(2) . ?
C128 C129 1.382(3) . ?
C129 F112 1.333(3) . ?
C129 C130 1.374(3) . ?
C130 F113 1.334(2) . ?
C130 C131 1.372(4) . ?
C131 F114 1.330(2) . ?
C131 C132 1.383(3) . ?
C132 F115 1.336(2) . ?
C1R C2R 1.515(6) . ?
C1R H1R1 0.9800 . ?
C1R H1R2 0.9800 . ?
C1R H1R3 0.9800 . ?
C2R C3R 1.469(6) . ?
C2R H2R1 0.9900 . ?
C2R H2R2 0.9900 . ?
C3R C3R 1.557(9) 2_755 ?
C3R H3R1 0.9900 . ?
C3R H3R2 0.9900 . ?
C1S C2S 1.477(12) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.556(10) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C4S 1.499(12) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S C5S 1.576(13) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S C6S 1.480(13) . ?
C5S H5S1 0.9900 . ?
C5S H5S2 0.9900 . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C1T C2T 1.532(13) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C3T 1.559(13) . ?
C2T H2T1 0.9900 . ?
C2T H2T2 0.9900 . ?
C3T C4T 1.453(12) . ?
C3T H3T1 0.9900 . ?
C3T H3T2 0.9900 . ?
C4T C5T 1.547(13) . ?
C4T H4T1 0.9900 . ?
C4T H4T2 0.9900 . ?
C5T C6T 1.463(15) . ?
C5T H5T1 0.9900 . ?
C5T H5T2 0.9900 . ?
C6T H6T1 0.9800 . ?
C6T H6T2 0.9800 . ?
C6T H6T3 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
N1 B1 O2 104.73(14) . . ?
N1 B1 C9 110.94(14) . . ?
O2 B1 C9 106.42(13) . . ?
N1 B1 C3 115.58(14) . . ?
O2 B1 C3 102.37(13) . . ?
C9 B1 C3 115.36(15) . . ?
C1 N1 C15 116.56(15) . . ?
C1 N1 B1 122.42(15) . . ?
C15 N1 B1 120.72(14) . . ?
C2 N2 C1 120.50(15) . . ?
C2 N2 C21 120.38(16) . . ?
C1 N2 C21 118.79(15) . . ?
C2 O2 B1 118.91(14) . . ?
O1 C1 N1 128.66(18) . . ?
O1 C1 N2 117.42(16) . . ?
N1 C1 N2 113.89(15) . . ?
O2 C2 N2 123.42(17) . . ?
O2 C2 C27 114.72(15) . . ?
N2 C2 C27 121.85(16) . . ?
C8 C3 C4 114.63(17) . . ?
C8 C3 B1 119.06(16) . . ?
C4 C3 B1 126.22(17) . . ?
F1 C4 C3 121.20(17) . . ?
F1 C4 C5 116.00(18) . . ?
C3 C4 C5 122.8(2) . . ?
F2 C5 C6 120.39(19) . . ?
F2 C5 C4 119.7(2) . . ?
C6 C5 C4 119.9(2) . . ?
F3 C6 C5 120.2(2) . . ?
F3 C6 C7 120.0(2) . . ?
C5 C6 C7 119.80(18) . . ?
F4 C7 C6 120.70(19) . . ?
F4 C7 C8 120.4(2) . . ?
C6 C7 C8 118.9(2) . . ?
F5 C8 C7 116.54(19) . . ?
F5 C8 C3 119.42(16) . . ?
C7 C8 C3 124.0(2) . . ?
C10 C9 C14 114.61(15) . . ?
C10 C9 B1 124.54(15) . . ?
C14 C9 B1 120.84(16) . . ?
F6 C10 C9 120.45(15) . . ?
F6 C10 C11 115.64(16) . . ?
C9 C10 C11 123.91(17) . . ?
F7 C11 C12 119.96(16) . . ?
F7 C11 C10 121.13(17) . . ?
C12 C11 C10 118.91(18) . . ?
F8 C12 C13 120.41(18) . . ?
F8 C12 C11 120.02(19) . . ?
C13 C12 C11 119.58(17) . . ?
F9 C13 C12 119.35(17) . . ?
F9 C13 C14 120.79(18) . . ?
C12 C13 C14 119.86(17) . . ?
F10 C14 C13 116.52(16) . . ?
F10 C14 C9 120.40(16) . . ?
C13 C14 C9 123.08(17) . . ?
C20 C15 C16 120.3(2) . . ?
C20 C15 N1 119.73(19) . . ?
C16 C15 N1 119.94(17) . . ?
C15 C16 C17 119.5(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.6(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 119.7(3) . . ?
C15 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
N2 C21 C26 113.95(15) . . ?
N2 C21 C22 111.09(16) . . ?
C26 C21 C22 113.68(16) . . ?
N2 C21 H21 105.8 . . ?
C26 C21 H21 105.8 . . ?
C22 C21 H21 105.8 . . ?
C21 C22 C23 109.17(18) . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C22 111.82(18) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C23 C24 C25 111.53(19) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.25(19) . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C21 C26 C25 108.82(17) . . ?
C21 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
C21 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C32 C27 C28 118.43(18) . . ?
C32 C27 C2 119.65(17) . . ?
C28 C27 C2 121.76(16) . . ?
F11 C28 C29 119.95(19) . . ?
F11 C28 C27 118.94(17) . . ?
C29 C28 C27 121.09(19) . . ?
F12 C29 C28 120.7(2) . . ?
F12 C29 C30 120.1(2) . . ?
C28 C29 C30 119.2(2) . . ?
F13 C30 C31 119.4(2) . . ?
F13 C30 C29 120.0(2) . . ?
C31 C30 C29 120.7(2) . . ?
F14 C31 C30 120.5(2) . . ?
F14 C31 C32 119.8(2) . . ?
C30 C31 C32 119.7(2) . . ?
F15 C32 C31 119.76(19) . . ?
F15 C32 C27 119.37(18) . . ?
C31 C32 C27 120.9(2) . . ?
N101 B101 O102 105.15(13) . . ?
N101 B101 C103 109.85(14) . . ?
O102 B101 C103 105.36(14) . . ?
N101 B101 C109 116.22(15) . . ?
O102 B101 C109 101.74(13) . . ?
C103 B101 C109 116.84(15) . . ?
C101 N101 C115 116.63(15) . . ?
C101 N101 B101 123.58(15) . . ?
C115 N101 B101 119.71(14) . . ?
C102 N102 C101 120.31(14) . . ?
C102 N102 C121 120.56(15) . . ?
C101 N102 C121 118.51(15) . . ?
C102 O102 B101 119.89(14) . . ?
O101 C101 N101 128.38(17) . . ?
O101 C101 N102 117.30(16) . . ?
N101 C101 N102 114.27(16) . . ?
O102 C102 N102 123.79(16) . . ?
O102 C102 C127 114.00(15) . . ?
N102 C102 C127 122.19(15) . . ?
C108 C103 C104 114.82(16) . . ?
C108 C103 B101 126.14(16) . . ?
C104 C103 B101 119.04(15) . . ?
F101 C104 C105 116.27(17) . . ?
F101 C104 C103 120.11(16) . . ?
C105 C104 C103 123.62(18) . . ?
F102 C105 C106 119.97(18) . . ?
F102 C105 C104 120.97(19) . . ?
C106 C105 C104 119.06(19) . . ?
F103 C106 C105 119.9(2) . . ?
F103 C106 C107 120.35(19) . . ?
C105 C106 C107 119.79(18) . . ?
F104 C107 C106 119.82(18) . . ?
F104 C107 C108 120.71(19) . . ?
C106 C107 C108 119.47(18) . . ?
F105 C108 C103 120.41(16) . . ?
F105 C108 C107 116.40(17) . . ?
C103 C108 C107 123.18(18) . . ?
C110 C109 C114 114.61(19) . . ?
C110 C109 B101 126.49(19) . . ?
C114 C109 B101 118.45(18) . . ?
F106 C110 C109 120.82(18) . . ?
F106 C110 C111 116.2(2) . . ?
C109 C110 C111 123.0(2) . . ?
F107 C111 C112 120.5(2) . . ?
F107 C111 C110 120.0(3) . . ?
C112 C111 C110 119.5(2) . . ?
F108 C112 C113 120.6(3) . . ?
F108 C112 C111 119.6(3) . . ?
C113 C112 C111 119.8(2) . . ?
F109 C113 C112 120.2(2) . . ?
F109 C113 C114 120.8(3) . . ?
C112 C113 C114 119.0(3) . . ?
F110 C114 C113 116.0(2) . . ?
F110 C114 C109 119.93(17) . . ?
C113 C114 C109 124.1(2) . . ?
C116 C115 C120 120.60(18) . . ?
C116 C115 N101 120.29(17) . . ?
C120 C115 N101 119.04(17) . . ?
C115 C116 C117 119.2(2) . . ?
C115 C116 H116 120.4 . . ?
C117 C116 H116 120.4 . . ?
C118 C117 C116 120.7(2) . . ?
C118 C117 H117 119.7 . . ?
C116 C117 H117 119.7 . . ?
C117 C118 C119 119.93(19) . . ?
C117 C118 H118 120.0 . . ?
C119 C118 H118 120.0 . . ?
C118 C119 C120 120.0(2) . . ?
C118 C119 H119 120.0 . . ?
C120 C119 H119 120.0 . . ?
C115 C120 C119 119.6(2) . . ?
C115 C120 H120 120.2 . . ?
C119 C120 H120 120.2 . . ?
N102 C121 C122 112.80(18) . . ?
N102 C121 C126 111.10(19) . . ?
C122 C121 C126 114.3(2) . . ?
N102 C121 H121 106.0 . . ?
C122 C121 H121 106.0 . . ?
C126 C121 H121 106.0 . . ?
C121 C122 C123 108.4(3) . . ?
C121 C122 H12A 110.0 . . ?
C123 C122 H12A 110.0 . . ?
C121 C122 H12B 110.0 . . ?
C123 C122 H12B 110.0 . . ?
H12A C122 H12B 108.4 . . ?
C124 C123 C122 111.9(3) . . ?
C124 C123 H12C 109.2 . . ?
C122 C123 H12C 109.2 . . ?
C124 C123 H12D 109.2 . . ?
C122 C123 H12D 109.2 . . ?
H12C C123 H12D 107.9 . . ?
C125 C124 C123 112.4(3) . . ?
C125 C124 H12E 109.1 . . ?
C123 C124 H12E 109.1 . . ?
C125 C124 H12F 109.1 . . ?
C123 C124 H12F 109.1 . . ?
H12E C124 H12F 107.9 . . ?
C124 C125 C126 112.6(3) . . ?
C124 C125 H12G 109.1 . . ?
C126 C125 H12G 109.1 . . ?
C124 C125 H12H 109.1 . . ?
C126 C125 H12H 109.1 . . ?
H12G C125 H12H 107.8 . . ?
C121 C126 C125 108.1(3) . . ?
C121 C126 H12I 110.1 . . ?
C125 C126 H12I 110.1 . . ?
C121 C126 H12J 110.1 . . ?
C125 C126 H12J 110.1 . . ?
H12I C126 H12J 108.4 . . ?
C132 C127 C128 118.62(17) . . ?
C132 C127 C102 121.75(17) . . ?
C128 C127 C102 119.39(16) . . ?
F111 C128 C127 119.70(17) . . ?
F111 C128 C129 118.91(19) . . ?
C127 C128 C129 121.39(19) . . ?
F112 C129 C130 120.52(19) . . ?
F112 C129 C128 120.6(2) . . ?
C130 C129 C128 118.9(2) . . ?
F113 C130 C131 120.0(2) . . ?
F113 C130 C129 119.2(2) . . ?
C131 C130 C129 120.84(19) . . ?
F114 C131 C130 120.1(2) . . ?
F114 C131 C132 120.2(2) . . ?
C130 C131 C132 119.65(19) . . ?
F115 C132 C127 119.41(17) . . ?
F115 C132 C131 119.96(17) . . ?
C127 C132 C131 120.61(19) . . ?
C2R C1R H1R1 109.5 . . ?
C2R C1R H1R2 109.5 . . ?
H1R1 C1R H1R2 109.5 . . ?
C2R C1R H1R3 109.5 . . ?
H1R1 C1R H1R3 109.5 . . ?
H1R2 C1R H1R3 109.5 . . ?
C3R C2R C1R 114.2(3) . . ?
C3R C2R H2R1 108.7 . . ?
C1R C2R H2R1 108.7 . . ?
C3R C2R H2R2 108.7 . . ?
C1R C2R H2R2 108.7 . . ?
H2R1 C2R H2R2 107.6 . . ?
C2R C3R C3R 115.7(4) . 2_755 ?
C2R C3R H3R1 108.3 . . ?
C3R C3R H3R1 108.3 2_755 . ?
C2R C3R H3R2 108.3 . . ?
C3R C3R H3R2 108.3 2_755 . ?
H3R1 C3R H3R2 107.4 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S C2S C3S 115.4(11) . . ?
C1S C2S H2S1 108.4 . . ?
C3S C2S H2S1 108.4 . . ?
C1S C2S H2S2 108.4 . . ?
C3S C2S H2S2 108.4 . . ?
H2S1 C2S H2S2 107.5 . . ?
C4S C3S C2S 110.5(9) . . ?
C4S C3S H3S1 109.5 . . ?
C2S C3S H3S1 109.5 . . ?
C4S C3S H3S2 109.5 . . ?
C2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 108.1 . . ?
C3S C4S C5S 106.5(11) . . ?
C3S C4S H4S1 110.4 . . ?
C5S C4S H4S1 110.4 . . ?
C3S C4S H4S2 110.4 . . ?
C5S C4S H4S2 110.4 . . ?
H4S1 C4S H4S2 108.6 . . ?
C6S C5S C4S 107.1(10) . . ?
C6S C5S H5S1 110.3 . . ?
C4S C5S H5S1 110.3 . . ?
C6S C5S H5S2 110.3 . . ?
C4S C5S H5S2 110.3 . . ?
H5S1 C5S H5S2 108.6 . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C1T C2T C3T 107.1(11) . . ?
C1T C2T H2T1 110.3 . . ?
C3T C2T H2T1 110.3 . . ?
C1T C2T H2T2 110.3 . . ?
C3T C2T H2T2 110.3 . . ?
H2T1 C2T H2T2 108.6 . . ?
C4T C3T C2T 113.1(11) . . ?
C4T C3T H3T1 109.0 . . ?
C2T C3T H3T1 109.0 . . ?
C4T C3T H3T2 109.0 . . ?
C2T C3T H3T2 109.0 . . ?
H3T1 C3T H3T2 107.8 . . ?
C3T C4T C5T 112.6(11) . . ?
C3T C4T H4T1 109.1 . . ?
C5T C4T H4T1 109.1 . . ?
C3T C4T H4T2 109.1 . . ?
C5T C4T H4T2 109.1 . . ?
H4T1 C4T H4T2 107.8 . . ?
C6T C5T C4T 106.8(13) . . ?
C6T C5T H5T1 110.4 . . ?
C4T C5T H5T1 110.4 . . ?
C6T C5T H5T2 110.4 . . ?
C4T C5T H5T2 110.4 . . ?
H5T1 C5T H5T2 108.6 . . ?
C5T C6T H6T1 109.5 . . ?
C5T C6T H6T2 109.5 . . ?
H6T1 C6T H6T2 109.5 . . ?
C5T C6T H6T3 109.5 . . ?
H6T1 C6T H6T3 109.5 . . ?
H6T2 C6T H6T3 109.5 . . ?

_refine_diff_density_max         0.537
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_MM339
_database_code_depnum_ccdc_archive 'CCDC 1907933'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 cyclo-[Ga(C6F5)2N(C6H5)C(C6H11)OGa(C6F5)2N(C6H5)C(C6H11)O]*hex
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H10 F30 Ga2 N2 O2, C6 H14'
_chemical_formula_sum            'C56 H24 F30 Ga2 N2 O2'
_chemical_formula_weight         1466.21

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga -1.2846 0.7763 '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                   9.8455(5)
_cell_length_b                   11.6923(5)
_cell_length_c                   13.4043(7)
_cell_angle_alpha                67.685(4)
_cell_angle_beta                 79.756(4)
_cell_angle_gamma                71.222(4)
_cell_volume                     1348.79(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6743
_cell_measurement_theta_min      4.2430
_cell_measurement_theta_max      76.0810

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_F_000             722
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.619
_shelx_estimated_absorpt_T_min   0.597
_shelx_estimated_absorpt_T_max   0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.75551
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            12718
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.257
_diffrn_reflns_theta_max         76.171
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5570
_reflns_number_gt                4948
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0438P)²+0.2864P] 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         5570
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0319
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0809
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Ga1 Ga 0.02009(2) 0.46641(2) 0.16180(2) 0.01957(8) Uani 1 1 d . . . . .
N1 N 0.19063(16) 0.36827(14) 0.09617(13) 0.0196(3) Uani 1 1 d . . . . .
O1 O -0.12013(14) 0.49238(12) 0.06741(11) 0.0221(3) Uani 1 1 d . . . . .
C1 C -0.20549(19) 0.59524(16) 0.00827(15) 0.0193(3) Uani 1 1 d . . . . .
C2 C 0.0327(2) 0.63744(18) 0.14722(16) 0.0233(4) Uani 1 1 d . . . . .
C3 C 0.1372(2) 0.69559(19) 0.08608(17) 0.0264(4) Uani 1 1 d . . . . .
C4 C 0.1372(2) 0.8174(2) 0.07718(18) 0.0306(4) Uani 1 1 d . . . . .
C5 C 0.0313(3) 0.88359(19) 0.13343(19) 0.0322(5) Uani 1 1 d . . . . .
C6 C -0.0748(2) 0.83032(19) 0.19560(19) 0.0312(4) Uani 1 1 d . . . . .
C7 C -0.0713(2) 0.70868(19) 0.20154(16) 0.0254(4) Uani 1 1 d . . . . .
C8 C -0.0329(2) 0.34896(18) 0.30333(15) 0.0224(4) Uani 1 1 d . . . . .
C9 C -0.0875(2) 0.24990(19) 0.31286(17) 0.0269(4) Uani 1 1 d . . . . .
C10 C -0.1228(2) 0.1651(2) 0.4107(2) 0.0346(5) Uani 1 1 d . . . . .
C11 C -0.1043(2) 0.1792(2) 0.50400(19) 0.0383(5) Uani 1 1 d . . . . .
C12 C -0.0520(3) 0.2771(2) 0.49911(18) 0.0376(5) Uani 1 1 d . . . . .
C13 C -0.0166(2) 0.3590(2) 0.39951(18) 0.0307(4) Uani 1 1 d . . . . .
C14 C -0.32561(19) 0.66843(17) 0.06574(15) 0.0204(3) Uani 1 1 d . . . . .
C15 C -0.3409(2) 0.79485(17) 0.05429(15) 0.0221(4) Uani 1 1 d . . . . .
C16 C -0.4465(2) 0.85750(18) 0.11342(17) 0.0270(4) Uani 1 1 d . . . . .
C17 C -0.5426(2) 0.7955(2) 0.18250(17) 0.0305(4) Uani 1 1 d . . . . .
C18 C -0.5304(2) 0.6693(2) 0.19530(17) 0.0291(4) Uani 1 1 d . . . . .
C19 C -0.4211(2) 0.60722(18) 0.13858(16) 0.0243(4) Uani 1 1 d . . . . .
C20 C 0.30384(19) 0.27259(17) 0.16263(15) 0.0204(4) Uani 1 1 d . . . . .
C21 C 0.2791(2) 0.16057(18) 0.23962(16) 0.0245(4) Uani 1 1 d . . . . .
H21 H 0.189230 0.143526 0.246129 0.029 Uiso 1 1 calc R U . . .
C22 C 0.3873(2) 0.07373(18) 0.30699(17) 0.0294(4) Uani 1 1 d . . . . .
H22 H 0.370579 -0.002434 0.360575 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5189(2) 0.0971(2) 0.29680(19) 0.0323(5) Uani 1 1 d . . . . .
H23 H 0.591968 0.037606 0.343628 0.039 Uiso 1 1 calc R U . . .
C24 C 0.5440(2) 0.2080(2) 0.2178(2) 0.0330(5) Uani 1 1 d . . . . .
H24 H 0.635415 0.222981 0.209060 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4355(2) 0.29665(19) 0.15169(18) 0.0281(4) Uani 1 1 d . . . . .
H25 H 0.451559 0.373651 0.099092 0.034 Uiso 1 1 calc R U . . .
F1 F 0.24592(14) 0.63343(12) 0.03206(11) 0.0344(3) Uani 1 1 d . . . . .
F2 F 0.23947(16) 0.87075(13) 0.01566(12) 0.0423(3) Uani 1 1 d . . . . .
F3 F 0.03157(17) 1.00083(12) 0.12730(13) 0.0471(4) Uani 1 1 d . . . . .
F4 F -0.17817(16) 0.89494(13) 0.24913(13) 0.0442(3) Uani 1 1 d . . . . .
F5 F -0.17720(13) 0.65876(11) 0.26310(10) 0.0315(3) Uani 1 1 d . . . . .
F6 F -0.10303(15) 0.23063(12) 0.22272(11) 0.0367(3) Uani 1 1 d . . . . .
F7 F -0.17477(17) 0.06932(14) 0.41607(14) 0.0524(4) Uani 1 1 d . . . . .
F8 F -0.13718(18) 0.09714(16) 0.60022(13) 0.0578(4) Uani 1 1 d . . . . .
F9 F -0.0364(2) 0.29139(17) 0.59048(12) 0.0619(5) Uani 1 1 d . . . . .
F10 F 0.03733(18) 0.45181(13) 0.39795(11) 0.0446(4) Uani 1 1 d . . . . .
F11 F -0.25023(13) 0.85786(11) -0.01317(10) 0.0286(3) Uani 1 1 d . . . . .
F12 F -0.45637(15) 0.97821(11) 0.10307(11) 0.0374(3) Uani 1 1 d . . . . .
F13 F -0.64911(16) 0.85670(15) 0.23642(12) 0.0464(4) Uani 1 1 d . . . . .
F14 F -0.62638(15) 0.61111(14) 0.25951(11) 0.0425(3) Uani 1 1 d . . . . .
F15 F -0.41034(14) 0.48552(11) 0.15167(11) 0.0345(3) Uani 1 1 d . . . . .
C1S C -0.6126(4) 0.2685(4) 0.5065(4) 0.0805(11) Uani 1 1 d . . . . .
H1S1 H -0.569214 0.189881 0.488805 0.121 Uiso 1 1 calc R U . . .
H1S2 H -0.648190 0.245719 0.582620 0.121 Uiso 1 1 calc R U . . .
H1S3 H -0.692711 0.323788 0.460685 0.121 Uiso 1 1 calc R U . . .
C2S C -0.5006(4) 0.3397(4) 0.4872(3) 0.0744(11) Uani 1 1 d . . . . .
H2S1 H -0.419089 0.281992 0.532392 0.089 Uiso 1 1 calc R U . . .
H2S2 H -0.463537 0.359934 0.410655 0.089 Uiso 1 1 calc R U . . .
C3S C -0.5546(3) 0.4624(3) 0.5117(2) 0.0643(9) Uani 1 1 d . . . . .
H3S1 H -0.587889 0.441489 0.589011 0.077 Uiso 1 1 calc R U . . .
H3S2 H -0.638835 0.518350 0.468884 0.077 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
Ga1 O1 1.9128(13) . ?
Ga1 C8 1.9718(19) . ?
Ga1 C2 1.9766(18) . ?
Ga1 N1 1.9776(15) . ?
N1 C1 1.295(3) 2_565 ?
N1 C20 1.443(2) . ?
O1 C1 1.282(2) . ?
C1 C14 1.500(2) . ?
C2 C7 1.385(3) . ?
C2 C3 1.386(3) . ?
C3 F1 1.349(2) . ?
C3 C4 1.383(3) . ?
C4 F2 1.342(3) . ?
C4 C5 1.378(3) . ?
C5 F3 1.343(2) . ?
C5 C6 1.375(3) . ?
C6 F4 1.333(2) . ?
C6 C7 1.383(3) . ?
C7 F5 1.352(2) . ?
C8 C13 1.379(3) . ?
C8 C9 1.382(3) . ?
C9 F6 1.352(2) . ?
C9 C10 1.377(3) . ?
C10 F7 1.347(3) . ?
C10 C11 1.372(4) . ?
C11 F8 1.342(3) . ?
C11 C12 1.375(4) . ?
C12 F9 1.338(3) . ?
C12 C13 1.378(3) . ?
C13 F10 1.346(3) . ?
C14 C15 1.387(3) . ?
C14 C19 1.387(3) . ?
C15 F11 1.337(2) . ?
C15 C16 1.380(3) . ?
C16 F12 1.337(2) . ?
C16 C17 1.378(3) . ?
C17 F13 1.332(2) . ?
C17 C18 1.386(3) . ?
C18 F14 1.333(2) . ?
C18 C19 1.374(3) . ?
C19 F15 1.337(2) . ?
C20 C25 1.385(3) . ?
C20 C21 1.389(3) . ?
C21 C22 1.389(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C1S C2S 1.518(6) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.500(5) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
C3S C3S 1.519(7) 2_466 ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?

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
O1 Ga1 C8 105.49(7) . . ?
O1 Ga1 C2 107.82(7) . . ?
C8 Ga1 C2 120.37(8) . . ?
O1 Ga1 N1 98.99(6) . . ?
C8 Ga1 N1 108.52(7) . . ?
C2 Ga1 N1 113.19(7) . . ?
C1 N1 C20 121.51(15) 2_565 . ?
C1 N1 Ga1 117.71(12) 2_565 . ?
C20 N1 Ga1 120.14(12) . . ?
C1 O1 Ga1 131.54(11) . . ?
O1 C1 N1 121.28(17) . 2_565 ?
O1 C1 C14 116.87(16) . . ?
N1 C1 C14 121.83(16) 2_565 . ?
C7 C2 C3 115.32(17) . . ?
C7 C2 Ga1 118.65(15) . . ?
C3 C2 Ga1 126.03(14) . . ?
F1 C3 C4 116.73(19) . . ?
F1 C3 C2 120.34(17) . . ?
C4 C3 C2 122.93(19) . . ?
F2 C4 C5 119.92(18) . . ?
F2 C4 C3 120.9(2) . . ?
C5 C4 C3 119.2(2) . . ?
F3 C5 C6 119.8(2) . . ?
F3 C5 C4 119.9(2) . . ?
C6 C5 C4 120.32(18) . . ?
F4 C6 C5 120.34(18) . . ?
F4 C6 C7 121.1(2) . . ?
C5 C6 C7 118.55(19) . . ?
F5 C7 C6 117.29(18) . . ?
F5 C7 C2 119.05(17) . . ?
C6 C7 C2 123.7(2) . . ?
C13 C8 C9 115.42(18) . . ?
C13 C8 Ga1 122.40(15) . . ?
C9 C8 Ga1 122.18(15) . . ?
F6 C9 C10 117.21(19) . . ?
F6 C9 C8 119.39(18) . . ?
C10 C9 C8 123.4(2) . . ?
F7 C10 C11 119.8(2) . . ?
F7 C10 C9 121.3(2) . . ?
C11 C10 C9 118.9(2) . . ?
F8 C11 C10 119.9(2) . . ?
F8 C11 C12 120.0(2) . . ?
C10 C11 C12 120.1(2) . . ?
F9 C12 C11 119.8(2) . . ?
F9 C12 C13 121.2(2) . . ?
C11 C12 C13 119.0(2) . . ?
F10 C13 C12 117.4(2) . . ?
F10 C13 C8 119.48(19) . . ?
C12 C13 C8 123.2(2) . . ?
C15 C14 C19 117.52(17) . . ?
C15 C14 C1 122.41(16) . . ?
C19 C14 C1 119.94(16) . . ?
F11 C15 C16 118.42(16) . . ?
F11 C15 C14 120.15(16) . . ?
C16 C15 C14 121.41(18) . . ?
F12 C16 C17 120.17(18) . . ?
F12 C16 C15 120.19(19) . . ?
C17 C16 C15 119.64(18) . . ?
F13 C17 C16 120.33(19) . . ?
F13 C17 C18 119.4(2) . . ?
C16 C17 C18 120.23(18) . . ?
F14 C18 C19 120.87(19) . . ?
F14 C18 C17 119.99(19) . . ?
C19 C18 C17 119.10(19) . . ?
F15 C19 C18 118.55(18) . . ?
F15 C19 C14 119.40(17) . . ?
C18 C19 C14 122.01(18) . . ?
C25 C20 C21 120.54(18) . . ?
C25 C20 N1 118.97(17) . . ?
C21 C20 N1 120.44(17) . . ?
C20 C21 C22 119.21(18) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.64(19) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.81(19) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C20 C25 C24 119.83(19) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C1S 114.4(3) . . ?
C3S C2S H2S1 108.7 . . ?
C1S C2S H2S1 108.7 . . ?
C3S C2S H2S2 108.7 . . ?
C1S C2S H2S2 108.7 . . ?
H2S1 C2S H2S2 107.6 . . ?
C2S C3S C3S 115.0(3) . 2_466 ?
C2S C3S H3S1 108.5 . . ?
C3S C3S H3S1 108.5 2_466 . ?
C2S C3S H3S2 108.5 . . ?
C3S C3S H3S2 108.5 2_466 . ?
H3S1 C3S H3S2 107.5 . . ?

_refine_diff_density_max         0.491
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_MM451
_database_code_depnum_ccdc_archive 'CCDC 1907929'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-05-22 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 cyclo-[B(C6F5)2N(C6H4NO2)C(O)N(C10H11)C(C6F5)O
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H15 B F15 N3 O4'
_chemical_formula_sum            'C32 H15 B F15 N3 O4'
_chemical_formula_weight         801.28

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.78170(10)
_cell_length_b                   16.79680(10)
_cell_length_c                   18.1486(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.3400(10)
_cell_angle_gamma                90
_cell_volume                     3833.08(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15964
_cell_measurement_theta_min      4.3680
_cell_measurement_theta_max      76.0850

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.266
_shelx_estimated_absorpt_T_min   0.768
_shelx_estimated_absorpt_T_max   0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93270
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            31854
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.515
_diffrn_reflns_theta_max         76.076
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7947
_reflns_number_gt                7030
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0581P)²+1.3768P] 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         7947
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
B1 B 0.41491(11) 0.22860(9) 0.34601(8) 0.0240(3) Uani 1 1 d . . . . .
N1 N 0.43140(8) 0.20275(7) 0.26724(6) 0.0242(2) Uani 1 1 d . . . . .
N2 N 0.24617(8) 0.21190(6) 0.22307(6) 0.0231(2) Uani 1 1 d . . . . .
N3 N 0.85463(10) 0.18447(10) 0.21820(8) 0.0448(3) Uani 1 1 d . . . . .
O1 O 0.35906(7) 0.16123(6) 0.14920(5) 0.0311(2) Uani 1 1 d . . . . .
O2 O 0.31081(7) 0.27804(6) 0.33228(5) 0.02606(19) Uani 1 1 d . . . . .
O3 O 0.91607(10) 0.13903(10) 0.25721(9) 0.0597(4) Uani 1 1 d . . . . .
O4 O 0.88163(9) 0.23045(10) 0.17390(7) 0.0536(3) Uani 1 1 d . . . . .
C1 C 0.35202(10) 0.18835(7) 0.20948(7) 0.0235(2) Uani 1 1 d . . . . .
C2 C 0.23626(10) 0.26108(7) 0.27814(7) 0.0232(2) Uani 1 1 d . . . . .
C3 C 0.39146(10) 0.15682(8) 0.40163(8) 0.0270(3) Uani 1 1 d . . . . .
C4 C 0.38827(12) 0.07606(9) 0.38498(9) 0.0345(3) Uani 1 1 d . . . . .
C5 C 0.37462(14) 0.01767(9) 0.43656(10) 0.0427(4) Uani 1 1 d . . . . .
C6 C 0.36184(14) 0.03918(10) 0.50746(10) 0.0430(4) Uani 1 1 d . . . . .
C7 C 0.36088(12) 0.11870(10) 0.52632(9) 0.0376(3) Uani 1 1 d . . . . .
C8 C 0.37533(11) 0.17497(9) 0.47353(8) 0.0311(3) Uani 1 1 d . . . . .
C9 C 0.51080(10) 0.28927(8) 0.37936(7) 0.0248(2) Uani 1 1 d . . . . .
C10 C 0.59284(11) 0.27428(8) 0.43887(8) 0.0287(3) Uani 1 1 d . . . . .
C11 C 0.67849(11) 0.32525(10) 0.45976(8) 0.0334(3) Uani 1 1 d . . . . .
C12 C 0.68512(11) 0.39390(9) 0.41968(8) 0.0331(3) Uani 1 1 d . . . . .
C13 C 0.60617(12) 0.41161(8) 0.35987(8) 0.0324(3) Uani 1 1 d . . . . .
C14 C 0.52153(11) 0.35981(8) 0.34143(8) 0.0282(3) Uani 1 1 d . . . . .
C15 C 0.53684(10) 0.19355(8) 0.25156(7) 0.0267(3) Uani 1 1 d . . . . .
C16 C 0.60860(12) 0.14337(10) 0.29516(9) 0.0377(3) Uani 1 1 d . . . . .
H16 H 0.586318 0.111758 0.332910 0.045 Uiso 1 1 calc R U . . .
C17 C 0.71326(12) 0.13913(11) 0.28382(10) 0.0420(4) Uani 1 1 d . . . . .
H17 H 0.763255 0.105120 0.313582 0.050 Uiso 1 1 calc R U . . .
C18 C 0.74239(11) 0.18541(10) 0.22846(9) 0.0369(3) Uani 1 1 d . . . . .
C19 C 0.67273(12) 0.23514(10) 0.18381(9) 0.0366(3) Uani 1 1 d . . . . .
H19 H 0.695342 0.266046 0.145723 0.044 Uiso 1 1 calc R U . . .
C20 C 0.56871(11) 0.23915(9) 0.19563(8) 0.0328(3) Uani 1 1 d . . . . .
H20 H 0.519120 0.273119 0.165464 0.039 Uiso 1 1 calc R U . . .
C21 C 0.15058(10) 0.18493(8) 0.16736(7) 0.0248(2) Uani 1 1 d . . . . .
H21 H 0.086487 0.202930 0.187301 0.030 Uiso 1 1 calc R U . . .
C22 C 0.14563(11) 0.09429(8) 0.16422(9) 0.0324(3) Uani 1 1 d . . . . .
H22A H 0.146369 0.072623 0.215040 0.039 Uiso 1 1 calc R U . . .
H22B H 0.208397 0.073222 0.145624 0.039 Uiso 1 1 calc R U . . .
C23 C 0.04357(12) 0.06851(10) 0.11181(10) 0.0395(3) Uani 1 1 d . . . . .
H23A H 0.042817 0.009803 0.106862 0.047 Uiso 1 1 calc R U . . .
H23B H -0.018808 0.084330 0.133821 0.047 Uiso 1 1 calc R U . . .
C24 C 0.03521(13) 0.10590(11) 0.03495(10) 0.0458(4) Uani 1 1 d . . . . .
H24A H -0.033134 0.090272 0.003401 0.055 Uiso 1 1 calc R U . . .
H24B H 0.093489 0.085688 0.010768 0.055 Uiso 1 1 calc R U . . .
C25 C 0.04164(13) 0.19632(11) 0.03994(9) 0.0400(3) Uani 1 1 d . . . . .
H25A H -0.020513 0.216832 0.059665 0.048 Uiso 1 1 calc R U . . .
H25B H 0.038919 0.218673 -0.010842 0.048 Uiso 1 1 calc R U . . .
C26 C 0.14380(11) 0.22385(9) 0.09077(8) 0.0328(3) Uani 1 1 d . . . . .
H26A H 0.206283 0.208571 0.068641 0.039 Uiso 1 1 calc R U . . .
H26B H 0.143458 0.282521 0.095953 0.039 Uiso 1 1 calc R U . . .
C27 C 0.13250(10) 0.30169(8) 0.28031(8) 0.0265(3) Uani 1 1 d . . . . .
C28 C 0.06638(11) 0.27263(9) 0.32644(8) 0.0303(3) Uani 1 1 d . . . . .
C29 C -0.03002(11) 0.30935(10) 0.32938(9) 0.0366(3) Uani 1 1 d . . . . .
C30 C -0.05843(12) 0.37628(10) 0.28684(10) 0.0419(4) Uani 1 1 d . . . . .
C31 C 0.00831(14) 0.40820(10) 0.24328(11) 0.0450(4) Uani 1 1 d . . . . .
C32 C 0.10345(13) 0.37006(9) 0.23964(9) 0.0358(3) Uani 1 1 d . . . . .
F1 F 0.39987(9) 0.04979(5) 0.31699(6) 0.0481(2) Uani 1 1 d . . . . .
F2 F 0.37589(12) -0.05960(6) 0.41752(8) 0.0646(3) Uani 1 1 d . . . . .
F3 F 0.35059(11) -0.01649(7) 0.55824(7) 0.0627(3) Uani 1 1 d . . . . .
F4 F 0.34960(9) 0.14011(7) 0.59546(6) 0.0529(3) Uani 1 1 d . . . . .
F5 F 0.37670(8) 0.25161(5) 0.49521(5) 0.0409(2) Uani 1 1 d . . . . .
F6 F 0.59469(7) 0.20709(6) 0.47955(5) 0.0418(2) Uani 1 1 d . . . . .
F7 F 0.75466(8) 0.30814(7) 0.51851(6) 0.0524(3) Uani 1 1 d . . . . .
F8 F 0.76748(8) 0.44357(6) 0.43944(6) 0.0471(2) Uani 1 1 d . . . . .
F9 F 0.61229(8) 0.47806(6) 0.32059(6) 0.0474(2) Uani 1 1 d . . . . .
F10 F 0.44770(7) 0.37997(5) 0.28149(5) 0.0391(2) Uani 1 1 d . . . . .
F11 F 0.09467(7) 0.20750(6) 0.36699(5) 0.0429(2) Uani 1 1 d . . . . .
F12 F -0.09699(7) 0.27878(7) 0.37035(6) 0.0506(3) Uani 1 1 d . . . . .
F13 F -0.15304(8) 0.40977(7) 0.28790(8) 0.0603(3) Uani 1 1 d . . . . .
F14 F -0.01880(11) 0.47456(7) 0.20466(9) 0.0732(4) Uani 1 1 d . . . . .
F15 F 0.16797(9) 0.40064(6) 0.19659(7) 0.0522(3) Uani 1 1 d . . . . .


_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
B1 N1 1.5444(17) . ?
B1 O2 1.5501(16) . ?
B1 C9 1.6249(18) . ?
B1 C3 1.6344(19) . ?
N1 C1 1.3435(17) . ?
N1 C15 1.4348(16) . ?
N2 C2 1.3202(16) . ?
N2 C1 1.4722(15) . ?
N2 C21 1.5088(15) . ?
N3 O4 1.209(2) . ?
N3 O3 1.225(2) . ?
N3 C18 1.4794(19) . ?
O1 C1 1.2032(16) . ?
O2 C2 1.2723(16) . ?
C2 C27 1.4981(17) . ?
C3 C4 1.389(2) . ?
C3 C8 1.391(2) . ?
C4 F1 1.3434(18) . ?
C4 C5 1.388(2) . ?
C5 F2 1.344(2) . ?
C5 C6 1.374(3) . ?
C6 F3 1.3386(18) . ?
C6 C7 1.379(3) . ?
C7 F4 1.3379(19) . ?
C7 C8 1.382(2) . ?
C8 F5 1.3453(17) . ?
C9 C10 1.3868(19) . ?
C9 C14 1.3894(19) . ?
C10 F6 1.3465(16) . ?
C10 C11 1.388(2) . ?
C11 F7 1.3396(17) . ?
C11 C12 1.374(2) . ?
C12 F8 1.3406(16) . ?
C12 C13 1.375(2) . ?
C13 F9 1.3342(17) . ?
C13 C14 1.382(2) . ?
C14 F10 1.3490(16) . ?
C15 C16 1.385(2) . ?
C15 C20 1.390(2) . ?
C16 C17 1.391(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(2) . ?
C19 C20 1.386(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.5244(19) . ?
C21 C26 1.5244(19) . ?
C21 H21 1.0000 . ?
C22 C23 1.5325(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.516(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.523(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.529(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.380(2) . ?
C27 C28 1.381(2) . ?
C28 F11 1.3318(18) . ?
C28 C29 1.387(2) . ?
C29 F12 1.3332(19) . ?
C29 C30 1.375(3) . ?
C30 F13 1.3370(17) . ?
C30 C31 1.372(3) . ?
C31 F14 1.329(2) . ?
C31 C32 1.386(2) . ?
C32 F15 1.3362(19) . ?

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
N1 B1 O2 104.93(10) . . ?
N1 B1 C9 107.58(10) . . ?
O2 B1 C9 106.99(10) . . ?
N1 B1 C3 115.78(11) . . ?
O2 B1 C3 104.31(10) . . ?
C9 B1 C3 116.25(11) . . ?
C1 N1 C15 115.51(11) . . ?
C1 N1 B1 124.30(10) . . ?
C15 N1 B1 120.19(10) . . ?
C2 N2 C1 120.72(10) . . ?
C2 N2 C21 121.26(10) . . ?
C1 N2 C21 117.71(10) . . ?
O4 N3 O3 123.53(14) . . ?
O4 N3 C18 118.42(15) . . ?
O3 N3 C18 118.00(16) . . ?
C2 O2 B1 120.44(10) . . ?
O1 C1 N1 127.46(12) . . ?
O1 C1 N2 118.36(11) . . ?
N1 C1 N2 114.14(11) . . ?
O2 C2 N2 124.36(12) . . ?
O2 C2 C27 114.94(11) . . ?
N2 C2 C27 120.70(11) . . ?
C4 C3 C8 114.50(13) . . ?
C4 C3 B1 125.99(12) . . ?
C8 C3 B1 119.49(12) . . ?
F1 C4 C5 115.81(14) . . ?
F1 C4 C3 121.12(13) . . ?
C5 C4 C3 123.07(15) . . ?
F2 C5 C6 120.23(15) . . ?
F2 C5 C4 120.01(16) . . ?
C6 C5 C4 119.75(15) . . ?
F3 C6 C5 120.44(16) . . ?
F3 C6 C7 119.91(16) . . ?
C5 C6 C7 119.65(14) . . ?
F4 C7 C6 120.02(14) . . ?
F4 C7 C8 121.12(15) . . ?
C6 C7 C8 118.82(15) . . ?
F5 C8 C7 116.63(13) . . ?
F5 C8 C3 119.19(13) . . ?
C7 C8 C3 124.15(14) . . ?
C10 C9 C14 114.37(12) . . ?
C10 C9 B1 126.20(12) . . ?
C14 C9 B1 119.03(11) . . ?
F6 C10 C9 121.04(12) . . ?
F6 C10 C11 115.59(12) . . ?
C9 C10 C11 123.36(13) . . ?
F7 C11 C12 119.76(13) . . ?
F7 C11 C10 120.66(13) . . ?
C12 C11 C10 119.58(13) . . ?
F8 C12 C11 120.05(13) . . ?
F8 C12 C13 120.41(14) . . ?
C11 C12 C13 119.54(13) . . ?
F9 C13 C12 119.84(13) . . ?
F9 C13 C14 121.05(13) . . ?
C12 C13 C14 119.12(13) . . ?
F10 C14 C13 116.17(12) . . ?
F10 C14 C9 119.78(12) . . ?
C13 C14 C9 124.03(13) . . ?
C16 C15 C20 120.12(13) . . ?
C16 C15 N1 120.11(13) . . ?
C20 C15 N1 119.63(12) . . ?
C15 C16 C17 120.17(15) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 118.25(15) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C19 122.91(14) . . ?
C17 C18 N3 118.83(15) . . ?
C19 C18 N3 118.20(15) . . ?
C18 C19 C20 118.45(15) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C19 C20 C15 120.10(14) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
N2 C21 C22 110.37(11) . . ?
N2 C21 C26 112.89(11) . . ?
C22 C21 C26 113.52(12) . . ?
N2 C21 H21 106.5 . . ?
C22 C21 H21 106.5 . . ?
C26 C21 H21 106.5 . . ?
C21 C22 C23 109.30(12) . . ?
C21 C22 H22A 109.8 . . ?
C23 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C23 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C24 C23 C22 111.44(13) . . ?
C24 C23 H23A 109.3 . . ?
C22 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
C22 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 111.36(13) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C24 C25 C26 111.64(13) . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C21 C26 C25 108.85(12) . . ?
C21 C26 H26A 109.9 . . ?
C25 C26 H26A 109.9 . . ?
C21 C26 H26B 109.9 . . ?
C25 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C32 C27 C28 118.90(13) . . ?
C32 C27 C2 121.30(13) . . ?
C28 C27 C2 119.73(12) . . ?
F11 C28 C27 119.36(12) . . ?
F11 C28 C29 119.93(14) . . ?
C27 C28 C29 120.70(14) . . ?
F12 C29 C30 119.77(14) . . ?
F12 C29 C28 120.91(15) . . ?
C30 C29 C28 119.25(15) . . ?
F13 C30 C31 120.09(17) . . ?
F13 C30 C29 118.96(17) . . ?
C31 C30 C29 120.94(14) . . ?
F14 C31 C30 120.09(15) . . ?
F14 C31 C32 120.68(17) . . ?
C30 C31 C32 119.22(15) . . ?
F15 C32 C27 119.85(13) . . ?
F15 C32 C31 119.26(15) . . ?
C27 C32 C31 120.89(15) . . ?

_refine_diff_density_max         0.551
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_MM463
_database_code_depnum_ccdc_archive 'CCDC 1907931'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 cyclo-[B(C6F5)2N(C3H5CF3)C(O)N(C6H11)C(C6F5)O]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H15 B F18 N2 O2'
_chemical_formula_sum            'C33 H15 B F18 N2 O2'
_chemical_formula_weight         824.28

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.5724(2)
_cell_length_b                   15.9011(3)
_cell_length_c                   41.7343(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6352.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12920
_cell_measurement_theta_min      2.1130
_cell_measurement_theta_max      75.6230

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.724
_exptl_crystal_F_000             3280
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.629
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85439
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            44949
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.117
_diffrn_reflns_theta_max         76.964
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             12989
_reflns_number_gt                10820
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_max     0.939
_reflns_Friedel_fraction_full    0.966

_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0533P)²+1.2272P] 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_abs_structure_details 
;
 Flack x determined using 3976 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12989
_refine_ls_number_parameters     1028
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1110
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      0.999
_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
C1 C -0.0972(5) 0.6142(2) 0.11948(10) 0.0448(10) Uani 1 1 d . . . . .
C2 C 0.1093(5) 0.6681(3) 0.09231(9) 0.0457(10) Uani 1 1 d . . . . .
C3 C -0.0930(4) 0.8204(2) 0.09698(9) 0.0349(8) Uani 1 1 d . . . . .
C4 C -0.2150(4) 0.8016(2) 0.08070(9) 0.0380(8) Uani 1 1 d . . . . .
C5 C -0.2635(5) 0.8475(3) 0.05497(10) 0.0464(10) Uani 1 1 d . . . . .
C6 C -0.1886(6) 0.9148(3) 0.04372(10) 0.0479(11) Uani 1 1 d . . . . .
C7 C -0.0660(6) 0.9358(2) 0.05855(11) 0.0509(11) Uani 1 1 d . . . . .
C8 C -0.0209(5) 0.8898(2) 0.08469(10) 0.0415(9) Uani 1 1 d . . . . .
C9 C 0.0259(4) 0.8198(2) 0.15708(9) 0.0331(7) Uani 1 1 d . . . . .
C10 C -0.0594(4) 0.8811(2) 0.17020(9) 0.0363(8) Uani 1 1 d . . . . .
C11 C -0.0345(5) 0.9198(3) 0.19928(10) 0.0439(9) Uani 1 1 d . . . . .
C12 C 0.0837(5) 0.8985(3) 0.21633(9) 0.0458(10) Uani 1 1 d . . . . .
C13 C 0.1742(4) 0.8398(3) 0.20410(9) 0.0423(9) Uani 1 1 d . . . . .
C14 C 0.1445(4) 0.8016(2) 0.17497(9) 0.0381(8) Uani 1 1 d . . . . .
C15 C -0.1734(4) 0.6840(2) 0.16625(9) 0.0376(8) Uani 1 1 d . . . . .
C16 C -0.2966(5) 0.7285(3) 0.16816(10) 0.0435(9) Uani 1 1 d . . . . .
H16 H -0.332132 0.755810 0.149622 0.052 Uiso 1 1 calc R U . . .
C17 C -0.3693(6) 0.7340(3) 0.19675(11) 0.0543(11) Uani 1 1 d . . . . .
H17 H -0.454126 0.764970 0.197796 0.065 Uiso 1 1 calc R U . . .
C18 C -0.3178(6) 0.6942(3) 0.22389(12) 0.0578(12) Uani 1 1 d . . . . .
H18 H -0.366465 0.698316 0.243666 0.069 Uiso 1 1 calc R U . . .
C19 C -0.1966(6) 0.6489(3) 0.22197(11) 0.0563(13) Uani 1 1 d . . . . .
H19 H -0.162955 0.620928 0.240543 0.068 Uiso 1 1 calc R U . . .
C20 C -0.1211(5) 0.6427(2) 0.19347(10) 0.0470(10) Uani 1 1 d . . . . .
C21 C 0.0074(8) 0.5899(3) 0.19449(12) 0.0713(18) Uani 1 1 d . . . . .
C22 C -0.0388(10) 0.5361(5) 0.0719(2) 0.0343(13) Uani 0.500(6) 1 d . . P A 1
H22 H -0.124371 0.510964 0.081755 0.041 Uiso 0.500(6) 1 calc R U P A 1
C23 C -0.0781(14) 0.5697(9) 0.0400(4) 0.044(2) Uani 0.500(6) 1 d . . P A 1
H23A H 0.005108 0.594191 0.029395 0.053 Uiso 0.500(6) 1 calc R U P A 1
H23B H -0.148709 0.614715 0.042490 0.053 Uiso 0.500(6) 1 calc R U P A 1
C25 C -0.0320(12) 0.4239(6) 0.0174(2) 0.0479(17) Uani 0.500(6) 1 d . . P A 1
H25A H -0.071277 0.375602 0.005421 0.057 Uiso 0.500(6) 1 calc R U P A 1
H25B H 0.051001 0.443984 0.005471 0.057 Uiso 0.500(6) 1 calc R U P A 1
C24 C -0.141(3) 0.495(3) 0.0181(8) 0.043(4) Uani 0.500(6) 1 d . . P A 1
H24A H -0.229875 0.473803 0.027329 0.052 Uiso 0.500(6) 1 calc R U P A 1
H24B H -0.159724 0.515174 -0.003906 0.052 Uiso 0.500(6) 1 calc R U P A 1
C26 C 0.0144(18) 0.3936(12) 0.0501(5) 0.049(3) Uani 0.500(6) 1 d . . P A 1
H26A H 0.085241 0.348829 0.047428 0.059 Uiso 0.500(6) 1 calc R U P A 1
H26B H -0.066683 0.368914 0.061448 0.059 Uiso 0.500(6) 1 calc R U P A 1
C27 C 0.078(4) 0.466(3) 0.0714(11) 0.039(4) Uani 0.500(6) 1 d . . P A 1
H27A H 0.098394 0.445899 0.093350 0.047 Uiso 0.500(6) 1 calc R U P A 1
H27B H 0.165518 0.488157 0.061820 0.047 Uiso 0.500(6) 1 calc R U P A 1
C22A C 0.0189(10) 0.5539(5) 0.0643(2) 0.0343(13) Uani 0.500(6) 1 d . . P A 2
H22A H 0.092057 0.575201 0.049200 0.041 Uiso 0.500(6) 1 calc R U P A 2
C23A C -0.1229(14) 0.5519(9) 0.0474(4) 0.044(2) Uani 0.500(6) 1 d . . P A 2
H23C H -0.196928 0.534316 0.062541 0.053 Uiso 0.500(6) 1 calc R U P A 2
H23D H -0.146601 0.608421 0.039027 0.053 Uiso 0.500(6) 1 calc R U P A 2
C24A C -0.112(3) 0.492(3) 0.0214(8) 0.043(4) Uani 0.500(6) 1 d . . P A 2
H24C H -0.041788 0.513466 0.005902 0.052 Uiso 0.500(6) 1 calc R U P A 2
H24D H -0.202917 0.489984 0.010124 0.052 Uiso 0.500(6) 1 calc R U P A 2
C25A C -0.0711(12) 0.4029(6) 0.0312(2) 0.0479(17) Uani 0.500(6) 1 d . . P A 2
H25C H -0.143108 0.378693 0.045504 0.057 Uiso 0.500(6) 1 calc R U P A 2
H25D H -0.062754 0.366624 0.012019 0.057 Uiso 0.500(6) 1 calc R U P A 2
C26A C 0.0666(18) 0.4079(12) 0.0483(5) 0.049(3) Uani 0.500(6) 1 d . . P A 2
H26C H 0.091817 0.351905 0.056959 0.059 Uiso 0.500(6) 1 calc R U P A 2
H26D H 0.140625 0.425663 0.033212 0.059 Uiso 0.500(6) 1 calc R U P A 2
C27A C 0.055(5) 0.470(3) 0.0749(11) 0.039(4) Uani 0.500(6) 1 d . . P A 2
H27C H -0.017284 0.449949 0.090162 0.047 Uiso 0.500(6) 1 calc R U P A 2
H27D H 0.144962 0.471866 0.086528 0.047 Uiso 0.500(6) 1 calc R U P A 2
C28 C 0.2363(5) 0.6562(3) 0.07210(9) 0.0485(11) Uani 1 1 d . . . . .
C29 C 0.2545(5) 0.7042(3) 0.04475(10) 0.0481(11) Uani 1 1 d . . . . .
C30 C 0.3749(5) 0.6984(3) 0.02721(10) 0.0474(10) Uani 1 1 d . . . . .
C31 C 0.4793(5) 0.6442(3) 0.03678(11) 0.0489(10) Uani 1 1 d . . . . .
C32 C 0.4650(5) 0.5974(3) 0.06434(11) 0.0506(11) Uani 1 1 d . . . . .
C33 C 0.3446(5) 0.6044(3) 0.08159(10) 0.0502(11) Uani 1 1 d . . . . .
C101 C 0.6251(4) 0.7693(2) 0.35198(9) 0.0315(7) Uani 1 1 d . . . . .
C102 C 0.3733(4) 0.7520(2) 0.35127(8) 0.0311(7) Uani 1 1 d . . . . .
C103 C 0.5181(4) 0.5701(2) 0.39480(9) 0.0349(8) Uani 1 1 d . . . . .
C104 C 0.4869(4) 0.5175(3) 0.36948(10) 0.0425(9) Uani 1 1 d . . . . .
C105 C 0.5113(5) 0.4315(3) 0.36966(12) 0.0481(10) Uani 1 1 d . . . . .
C106 C 0.5681(5) 0.3953(3) 0.39648(13) 0.0525(11) Uani 1 1 d . . . . .
C107 C 0.6019(5) 0.4442(3) 0.42214(11) 0.0475(10) Uani 1 1 d . . . . .
C108 C 0.5775(4) 0.5292(2) 0.42094(10) 0.0404(9) Uani 1 1 d . . . . .
C109 C 0.4713(4) 0.7231(2) 0.42488(9) 0.0337(7) Uani 1 1 d . . . . .
C110 C 0.3722(4) 0.6928(3) 0.44641(9) 0.0396(8) Uani 1 1 d . . . . .
C111 C 0.3363(5) 0.7329(3) 0.47449(10) 0.0464(10) Uani 1 1 d . . . . .
C112 C 0.3987(5) 0.8085(3) 0.48217(10) 0.0488(10) Uani 1 1 d . . . . .
C113 C 0.4951(5) 0.8427(3) 0.46152(10) 0.0461(10) Uani 1 1 d . . . . .
C114 C 0.5276(4) 0.8004(2) 0.43347(9) 0.0392(8) Uani 1 1 d . . . . .
C115 C 0.7692(4) 0.6706(2) 0.37715(9) 0.0336(7) Uani 1 1 d . . . . .
C116 C 0.8350(4) 0.6859(3) 0.40607(10) 0.0408(9) Uani 1 1 d . . . . .
H116 H 0.786103 0.714987 0.422493 0.049 Uiso 1 1 calc R U . . .
C117 C 0.9711(5) 0.6595(3) 0.41153(10) 0.0441(9) Uani 1 1 d . . . . .
H117 H 1.014739 0.670515 0.431530 0.053 Uiso 1 1 calc R U . . .
C118 C 1.0432(4) 0.6169(3) 0.38769(10) 0.0434(9) Uani 1 1 d . . . . .
H118 H 1.136440 0.598750 0.391261 0.052 Uiso 1 1 calc R U . . .
C119 C 0.9785(4) 0.6011(3) 0.35878(10) 0.0419(9) Uani 1 1 d . . . . .
H119 H 1.028109 0.572276 0.342394 0.050 Uiso 1 1 calc R U . . .
C120 C 0.8412(4) 0.6269(2) 0.35328(9) 0.0369(8) Uani 1 1 d . . . . .
C121 C 0.7799(5) 0.6004(3) 0.32182(10) 0.0431(9) Uani 1 1 d . . . . .
C122 C 0.4705(4) 0.8756(2) 0.32326(9) 0.0340(8) Uani 1 1 d . . . . .
H122 H 0.368407 0.888429 0.321866 0.041 Uiso 1 1 calc R U . . .
C123 C 0.5200(4) 0.8603(2) 0.28907(9) 0.0385(8) Uani 1 1 d . . . . .
H12A H 0.467456 0.812878 0.279544 0.046 Uiso 1 1 calc R U . . .
H12B H 0.620505 0.845516 0.289095 0.046 Uiso 1 1 calc R U . . .
C124 C 0.4967(5) 0.9399(3) 0.26924(11) 0.0511(11) Uani 1 1 d . . . . .
H12C H 0.534332 0.931449 0.247379 0.061 Uiso 1 1 calc R U . . .
H12D H 0.395252 0.951011 0.267393 0.061 Uiso 1 1 calc R U . . .
C125 C 0.5681(5) 1.0155(3) 0.28462(12) 0.0561(12) Uani 1 1 d . . . . .
H12E H 0.670303 1.006051 0.285202 0.067 Uiso 1 1 calc R U . . .
H12F H 0.549923 1.066361 0.271615 0.067 Uiso 1 1 calc R U . . .
C126 C 0.5141(5) 1.0290(2) 0.31850(12) 0.0513(11) Uani 1 1 d . . . . .
H12G H 0.412813 1.041444 0.317737 0.062 Uiso 1 1 calc R U . . .
H12H H 0.561975 1.078025 0.328129 0.062 Uiso 1 1 calc R U . . .
C127 C 0.5388(5) 0.9514(2) 0.33949(10) 0.0435(9) Uani 1 1 d . . . . .
H12I H 0.640256 0.941476 0.342088 0.052 Uiso 1 1 calc R U . . .
H12J H 0.497483 0.960215 0.360981 0.052 Uiso 1 1 calc R U . . .
C128 C 0.2366(4) 0.7712(2) 0.33626(8) 0.0300(7) Uani 1 1 d . . . . .
C129 C 0.1436(4) 0.8249(2) 0.35118(8) 0.0332(7) Uani 1 1 d . . . . .
C130 C 0.0239(4) 0.8528(2) 0.33630(9) 0.0337(7) Uani 1 1 d . . . . .
C131 C -0.0044(4) 0.8246(2) 0.30567(9) 0.0352(8) Uani 1 1 d . . . . .
C132 C 0.0822(4) 0.7675(2) 0.29102(9) 0.0356(8) Uani 1 1 d . . . . .
C133 C 0.2025(4) 0.7415(2) 0.30608(9) 0.0339(7) Uani 1 1 d . . . . .
B1 B -0.0190(4) 0.7659(2) 0.12587(10) 0.0333(8) Uani 1 1 d . . . . .
B101 B 0.5049(4) 0.6713(3) 0.39161(10) 0.0320(8) Uani 1 1 d . . . . .
N1 N -0.0969(4) 0.68602(18) 0.13641(7) 0.0360(7) Uani 1 1 d . . . . .
N2 N 0.0046(4) 0.6139(2) 0.09264(9) 0.0495(9) Uani 1 1 d . . . . .
N101 N 0.6304(3) 0.70276(18) 0.37200(7) 0.0309(6) Uani 1 1 d . . . . .
N102 N 0.4839(3) 0.79782(18) 0.34400(7) 0.0310(6) Uani 1 1 d . . . . .
O1 O -0.1643(4) 0.55150(18) 0.12455(8) 0.0599(9) Uani 1 1 d . . . . .
O2 O 0.1146(3) 0.73374(17) 0.10945(6) 0.0407(6) Uani 1 1 d . . . . .
O101 O 0.7224(3) 0.80353(17) 0.33979(7) 0.0433(6) Uani 1 1 d . . . . .
O102 O 0.3755(3) 0.69062(16) 0.37067(6) 0.0339(5) Uani 1 1 d . . . . .
F1 F -0.2937(3) 0.73450(16) 0.08939(6) 0.0487(6) Uani 1 1 d . . . . .
F2 F -0.3823(3) 0.82545(19) 0.04002(6) 0.0612(7) Uani 1 1 d . . . . .
F3 F -0.2325(4) 0.95786(18) 0.01822(6) 0.0689(9) Uani 1 1 d . . . . .
F4 F 0.0122(4) 0.99949(17) 0.04714(7) 0.0706(9) Uani 1 1 d . . . . .
F5 F 0.1003(3) 0.91313(16) 0.09838(6) 0.0530(6) Uani 1 1 d . . . . .
F6 F -0.1768(3) 0.90491(15) 0.15449(6) 0.0477(6) Uani 1 1 d . . . . .
F7 F -0.1228(3) 0.97775(17) 0.21072(6) 0.0596(7) Uani 1 1 d . . . . .
F8 F 0.1120(3) 0.93500(18) 0.24438(6) 0.0607(7) Uani 1 1 d . . . . .
F9 F 0.2894(3) 0.81924(19) 0.22057(6) 0.0584(7) Uani 1 1 d . . . . .
F10 F 0.2368(3) 0.74336(17) 0.16512(6) 0.0515(6) Uani 1 1 d . . . . .
F11 F 0.1528(3) 0.75629(17) 0.03570(6) 0.0581(7) Uani 1 1 d . . . . .
F12 F 0.3904(3) 0.7455(2) 0.00082(6) 0.0603(7) Uani 1 1 d . . . . .
F13 F 0.5956(3) 0.6380(2) 0.01946(7) 0.0670(8) Uani 1 1 d . . . . .
F14 F 0.5674(3) 0.5470(2) 0.07386(7) 0.0679(8) Uani 1 1 d . . . . .
F15 F 0.3299(3) 0.5592(2) 0.10871(6) 0.0659(8) Uani 1 1 d . . . . .
F16 F -0.0278(6) 0.5105(2) 0.19997(9) 0.127(2) Uani 1 1 d . . . . .
F17 F 0.0859(3) 0.58802(17) 0.16827(8) 0.0631(8) Uani 1 1 d . . . . .
F18 F 0.0889(6) 0.6132(4) 0.21794(12) 0.191(4) Uani 1 1 d . . . . .
F101 F 0.4329(3) 0.54861(16) 0.34210(6) 0.0535(6) Uani 1 1 d . . . . .
F102 F 0.4840(3) 0.38503(17) 0.34355(8) 0.0658(8) Uani 1 1 d . . . . .
F103 F 0.5915(4) 0.31190(16) 0.39709(8) 0.0719(9) Uani 1 1 d . . . . .
F104 F 0.6611(3) 0.40867(17) 0.44825(7) 0.0644(8) Uani 1 1 d . . . . .
F105 F 0.6171(3) 0.57472(16) 0.44676(6) 0.0506(6) Uani 1 1 d . . . . .
F106 F 0.3066(3) 0.61934(16) 0.44023(6) 0.0476(6) Uani 1 1 d . . . . .
F107 F 0.2395(3) 0.7002(2) 0.49405(6) 0.0628(8) Uani 1 1 d . . . . .
F108 F 0.3657(4) 0.8473(2) 0.50952(6) 0.0675(8) Uani 1 1 d . . . . .
F109 F 0.5554(3) 0.91638(17) 0.46845(7) 0.0605(7) Uani 1 1 d . . . . .
F110 F 0.6206(3) 0.84013(14) 0.41427(6) 0.0481(6) Uani 1 1 d . . . . .
F111 F 0.1757(2) 0.85407(15) 0.38063(5) 0.0428(5) Uani 1 1 d . . . . .
F112 F -0.0589(2) 0.90836(15) 0.35064(6) 0.0444(5) Uani 1 1 d . . . . .
F113 F -0.1147(2) 0.85306(16) 0.28968(6) 0.0463(6) Uani 1 1 d . . . . .
F114 F 0.0522(3) 0.73999(17) 0.26145(5) 0.0491(6) Uani 1 1 d . . . . .
F115 F 0.2903(3) 0.68811(16) 0.29116(6) 0.0468(6) Uani 1 1 d . . . . .
F116 F 0.8770(3) 0.6000(2) 0.29840(6) 0.0651(8) Uani 1 1 d . . . . .
F117 F 0.6729(4) 0.6457(2) 0.31076(7) 0.0725(9) Uani 1 1 d . . . . .
F118 F 0.7335(3) 0.52111(18) 0.32287(7) 0.0633(7) Uani 1 1 d . . . . .


_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 O1 1.205(6) . ?
C1 N1 1.343(5) . ?
C1 N2 1.485(6) . ?
C2 O2 1.267(5) . ?
C2 N2 1.322(6) . ?
C2 C28 1.492(6) . ?
C3 C4 1.384(5) . ?
C3 C8 1.399(5) . ?
C3 B1 1.645(5) . ?
C4 F1 1.356(5) . ?
C4 C5 1.380(6) . ?
C5 F2 1.344(5) . ?
C5 C6 1.370(7) . ?
C6 F3 1.333(5) . ?
C6 C7 1.369(7) . ?
C7 F4 1.347(5) . ?
C7 C8 1.382(6) . ?
C8 F5 1.345(5) . ?
C9 C10 1.384(5) . ?
C9 C14 1.389(5) . ?
C9 B1 1.617(5) . ?
C10 F6 1.355(4) . ?
C10 C11 1.382(6) . ?
C11 F7 1.339(5) . ?
C11 C12 1.379(7) . ?
C12 F8 1.335(4) . ?
C12 C13 1.372(6) . ?
C13 F9 1.340(5) . ?
C13 C14 1.388(5) . ?
C14 F10 1.344(4) . ?
C15 C16 1.378(6) . ?
C15 C20 1.405(5) . ?
C15 N1 1.445(5) . ?
C16 C17 1.384(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.368(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.490(7) . ?
C21 F18 1.306(7) . ?
C21 F16 1.326(7) . ?
C21 F17 1.328(7) . ?
C22 C23 1.484(18) . ?
C22 N2 1.566(9) . ?
C22 C27 1.58(5) . ?
C22 H22 1.0000 . ?
C23 C24 1.62(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 C26 1.52(2) . ?
C25 C24 1.54(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C27 1.58(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C22A C27A 1.45(5) . ?
C22A N2 1.527(9) . ?
C22A C23A 1.530(17) . ?
C22A H22A 1.0000 . ?
C23A C24A 1.45(5) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A C25A 1.53(4) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A C26A 1.50(2) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C26A C27A 1.49(6) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C28 C33 1.383(6) . ?
C28 C29 1.384(6) . ?
C29 F11 1.333(5) . ?
C29 C30 1.368(7) . ?
C30 F12 1.341(5) . ?
C30 C31 1.378(6) . ?
C31 F13 1.331(5) . ?
C31 C32 1.377(7) . ?
C32 F14 1.327(5) . ?
C32 C33 1.363(7) . ?
C33 F15 1.348(5) . ?
C101 O101 1.192(4) . ?
C101 N101 1.349(4) . ?
C101 N102 1.465(4) . ?
C102 O102 1.268(4) . ?
C102 N102 1.321(5) . ?
C102 C128 1.483(5) . ?
C103 C104 1.381(6) . ?
C103 C108 1.391(5) . ?
C103 B101 1.620(5) . ?
C104 F101 1.349(5) . ?
C104 C105 1.386(6) . ?
C105 F102 1.342(5) . ?
C105 C106 1.371(7) . ?
C106 F103 1.345(5) . ?
C106 C107 1.362(7) . ?
C107 F104 1.352(5) . ?
C107 C108 1.373(6) . ?
C108 F105 1.353(5) . ?
C109 C114 1.388(5) . ?
C109 C110 1.393(5) . ?
C109 B101 1.647(6) . ?
C110 F106 1.351(5) . ?
C110 C111 1.378(6) . ?
C111 F107 1.339(5) . ?
C111 C112 1.380(7) . ?
C112 F108 1.335(5) . ?
C112 C113 1.375(7) . ?
C113 F109 1.338(5) . ?
C113 C114 1.386(6) . ?
C114 F110 1.355(5) . ?
C115 C116 1.383(5) . ?
C115 C120 1.397(5) . ?
C115 N101 1.440(5) . ?
C116 C117 1.388(6) . ?
C116 H116 0.9500 . ?
C117 C118 1.387(6) . ?
C117 H117 0.9500 . ?
C118 C119 1.379(6) . ?
C118 H118 0.9500 . ?
C119 C120 1.396(5) . ?
C119 H119 0.9500 . ?
C120 C121 1.498(6) . ?
C121 F117 1.334(5) . ?
C121 F118 1.338(5) . ?
C121 F116 1.349(5) . ?
C122 N102 1.515(4) . ?
C122 C123 1.523(5) . ?
C122 C127 1.530(5) . ?
C122 H122 1.0000 . ?
C123 C124 1.529(5) . ?
C123 H12A 0.9900 . ?
C123 H12B 0.9900 . ?
C124 C125 1.524(6) . ?
C124 H12C 0.9900 . ?
C124 H12D 0.9900 . ?
C125 C126 1.521(7) . ?
C125 H12E 0.9900 . ?
C125 H12F 0.9900 . ?
C126 C127 1.531(5) . ?
C126 H12G 0.9900 . ?
C126 H12H 0.9900 . ?
C127 H12I 0.9900 . ?
C127 H12J 0.9900 . ?
C128 C129 1.382(5) . ?
C128 C133 1.384(5) . ?
C129 F111 1.349(4) . ?
C129 C130 1.376(5) . ?
C130 F112 1.329(4) . ?
C130 C131 1.382(5) . ?
C131 F113 1.329(4) . ?
C131 C132 1.373(6) . ?
C132 F114 1.340(4) . ?
C132 C133 1.375(5) . ?
C133 F115 1.347(4) . ?
B1 O2 1.538(5) . ?
B1 N1 1.538(5) . ?
B101 N101 1.537(5) . ?
B101 O102 1.547(5) . ?

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
O1 C1 N1 127.8(5) . . ?
O1 C1 N2 118.6(4) . . ?
N1 C1 N2 113.5(4) . . ?
O2 C2 N2 124.2(4) . . ?
O2 C2 C28 113.0(4) . . ?
N2 C2 C28 122.8(4) . . ?
C4 C3 C8 114.0(4) . . ?
C4 C3 B1 127.6(3) . . ?
C8 C3 B1 118.2(3) . . ?
F1 C4 C5 116.0(4) . . ?
F1 C4 C3 120.5(3) . . ?
C5 C4 C3 123.5(4) . . ?
F2 C5 C6 119.2(4) . . ?
F2 C5 C4 120.5(4) . . ?
C6 C5 C4 120.3(4) . . ?
F3 C6 C7 120.4(4) . . ?
F3 C6 C5 120.6(4) . . ?
C7 C6 C5 118.9(4) . . ?
F4 C7 C6 120.0(4) . . ?
F4 C7 C8 120.2(5) . . ?
C6 C7 C8 119.7(4) . . ?
F5 C8 C7 117.3(4) . . ?
F5 C8 C3 119.1(4) . . ?
C7 C8 C3 123.6(4) . . ?
C10 C9 C14 114.6(3) . . ?
C10 C9 B1 122.3(3) . . ?
C14 C9 B1 122.6(3) . . ?
F6 C10 C11 116.3(4) . . ?
F6 C10 C9 119.7(3) . . ?
C11 C10 C9 124.0(4) . . ?
F7 C11 C12 120.2(4) . . ?
F7 C11 C10 120.7(4) . . ?
C12 C11 C10 119.1(4) . . ?
F8 C12 C13 119.7(4) . . ?
F8 C12 C11 120.8(4) . . ?
C13 C12 C11 119.5(4) . . ?
F9 C13 C12 119.6(4) . . ?
F9 C13 C14 120.7(4) . . ?
C12 C13 C14 119.6(4) . . ?
F10 C14 C13 115.8(4) . . ?
F10 C14 C9 121.1(3) . . ?
C13 C14 C9 123.1(4) . . ?
C16 C15 C20 119.9(4) . . ?
C16 C15 N1 118.2(3) . . ?
C20 C15 N1 121.8(4) . . ?
C15 C16 C17 120.9(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 119.7(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 121.8(4) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C15 118.1(4) . . ?
C19 C20 C21 116.3(4) . . ?
C15 C20 C21 125.5(4) . . ?
F18 C21 F16 107.0(5) . . ?
F18 C21 F17 106.6(7) . . ?
F16 C21 F17 105.3(4) . . ?
F18 C21 C20 110.8(4) . . ?
F16 C21 C20 109.3(6) . . ?
F17 C21 C20 117.2(4) . . ?
C23 C22 N2 106.2(8) . . ?
C23 C22 C27 115.0(19) . . ?
N2 C22 C27 112.0(19) . . ?
C23 C22 H22 107.8 . . ?
N2 C22 H22 107.8 . . ?
C27 C22 H22 107.8 . . ?
C22 C23 C24 109.6(15) . . ?
C22 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C26 C25 C24 114.5(16) . . ?
C26 C25 H25A 108.6 . . ?
C24 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C24 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C25 C24 C23 107.3(19) . . ?
C25 C24 H24A 110.3 . . ?
C23 C24 H24A 110.3 . . ?
C25 C24 H24B 110.3 . . ?
C23 C24 H24B 110.3 . . ?
H24A C24 H24B 108.5 . . ?
C25 C26 C27 113(2) . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
C27 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C22 C27 C26 104(3) . . ?
C22 C27 H27A 110.9 . . ?
C26 C27 H27A 110.9 . . ?
C22 C27 H27B 110.9 . . ?
C26 C27 H27B 110.9 . . ?
H27A C27 H27B 108.9 . . ?
C27A C22A N2 111(2) . . ?
C27A C22A C23A 109(2) . . ?
N2 C22A C23A 106.9(8) . . ?
C27A C22A H22A 109.8 . . ?
N2 C22A H22A 109.8 . . ?
C23A C22A H22A 109.8 . . ?
C24A C23A C22A 107.1(16) . . ?
C24A C23A H23C 110.3 . . ?
C22A C23A H23C 110.3 . . ?
C24A C23A H23D 110.3 . . ?
C22A C23A H23D 110.3 . . ?
H23C C23A H23D 108.5 . . ?
C23A C24A C25A 115(2) . . ?
C23A C24A H24C 108.5 . . ?
C25A C24A H24C 108.5 . . ?
C23A C24A H24D 108.5 . . ?
C25A C24A H24D 108.5 . . ?
H24C C24A H24D 107.5 . . ?
C26A C25A C24A 107.6(16) . . ?
C26A C25A H25C 110.2 . . ?
C24A C25A H25C 110.2 . . ?
C26A C25A H25D 110.2 . . ?
C24A C25A H25D 110.2 . . ?
H25C C25A H25D 108.5 . . ?
C27A C26A C25A 109(2) . . ?
C27A C26A H26C 109.9 . . ?
C25A C26A H26C 109.9 . . ?
C27A C26A H26D 109.9 . . ?
C25A C26A H26D 109.9 . . ?
H26C C26A H26D 108.3 . . ?
C22A C27A C26A 114(3) . . ?
C22A C27A H27C 108.9 . . ?
C26A C27A H27C 108.9 . . ?
C22A C27A H27D 108.9 . . ?
C26A C27A H27D 108.9 . . ?
H27C C27A H27D 107.7 . . ?
C33 C28 C29 118.1(4) . . ?
C33 C28 C2 121.7(4) . . ?
C29 C28 C2 119.9(4) . . ?
F11 C29 C30 120.4(4) . . ?
F11 C29 C28 119.0(4) . . ?
C30 C29 C28 120.7(4) . . ?
F12 C30 C29 119.7(4) . . ?
F12 C30 C31 120.4(4) . . ?
C29 C30 C31 119.9(4) . . ?
F13 C31 C32 119.8(4) . . ?
F13 C31 C30 119.7(4) . . ?
C32 C31 C30 120.5(4) . . ?
F14 C32 C33 121.1(4) . . ?
F14 C32 C31 120.2(4) . . ?
C33 C32 C31 118.7(4) . . ?
F15 C33 C32 119.2(4) . . ?
F15 C33 C28 118.7(4) . . ?
C32 C33 C28 122.1(4) . . ?
O101 C101 N101 126.4(3) . . ?
O101 C101 N102 118.9(3) . . ?
N101 C101 N102 114.7(3) . . ?
O102 C102 N102 123.9(3) . . ?
O102 C102 C128 116.3(3) . . ?
N102 C102 C128 119.8(3) . . ?
C104 C103 C108 113.9(3) . . ?
C104 C103 B101 121.5(3) . . ?
C108 C103 B101 124.1(3) . . ?
F101 C104 C103 120.6(3) . . ?
F101 C104 C105 115.5(4) . . ?
C103 C104 C105 123.9(4) . . ?
F102 C105 C106 120.5(4) . . ?
F102 C105 C104 120.4(4) . . ?
C106 C105 C104 119.0(4) . . ?
F103 C106 C107 120.5(5) . . ?
F103 C106 C105 119.7(5) . . ?
C107 C106 C105 119.7(4) . . ?
F104 C107 C106 119.7(4) . . ?
F104 C107 C108 120.8(4) . . ?
C106 C107 C108 119.5(4) . . ?
F105 C108 C107 116.8(4) . . ?
F105 C108 C103 119.3(3) . . ?
C107 C108 C103 124.0(4) . . ?
C114 C109 C110 113.9(4) . . ?
C114 C109 B101 125.8(3) . . ?
C110 C109 B101 120.3(3) . . ?
F106 C110 C111 116.5(4) . . ?
F106 C110 C109 119.5(4) . . ?
C111 C110 C109 123.9(4) . . ?
F107 C111 C110 120.7(4) . . ?
F107 C111 C112 119.8(4) . . ?
C110 C111 C112 119.5(4) . . ?
F108 C112 C113 120.7(5) . . ?
F108 C112 C111 119.9(4) . . ?
C113 C112 C111 119.3(4) . . ?
F109 C113 C112 120.1(4) . . ?
F109 C113 C114 120.8(4) . . ?
C112 C113 C114 119.2(4) . . ?
F110 C114 C113 114.9(4) . . ?
F110 C114 C109 121.0(3) . . ?
C113 C114 C109 124.1(4) . . ?
C116 C115 C120 119.0(4) . . ?
C116 C115 N101 119.2(3) . . ?
C120 C115 N101 121.7(3) . . ?
C115 C116 C117 121.2(4) . . ?
C115 C116 H116 119.4 . . ?
C117 C116 H116 119.4 . . ?
C118 C117 C116 119.8(4) . . ?
C118 C117 H117 120.1 . . ?
C116 C117 H117 120.1 . . ?
C119 C118 C117 119.6(4) . . ?
C119 C118 H118 120.2 . . ?
C117 C118 H118 120.2 . . ?
C118 C119 C120 120.8(4) . . ?
C118 C119 H119 119.6 . . ?
C120 C119 H119 119.6 . . ?
C119 C120 C115 119.6(4) . . ?
C119 C120 C121 115.5(4) . . ?
C115 C120 C121 124.8(4) . . ?
F117 C121 F118 105.4(4) . . ?
F117 C121 F116 106.3(4) . . ?
F118 C121 F116 104.4(3) . . ?
F117 C121 C120 116.9(3) . . ?
F118 C121 C120 111.5(4) . . ?
F116 C121 C120 111.5(4) . . ?
N102 C122 C123 112.3(3) . . ?
N102 C122 C127 110.7(3) . . ?
C123 C122 C127 114.1(3) . . ?
N102 C122 H122 106.4 . . ?
C123 C122 H122 106.4 . . ?
C127 C122 H122 106.4 . . ?
C122 C123 C124 109.2(3) . . ?
C122 C123 H12A 109.8 . . ?
C124 C123 H12A 109.8 . . ?
C122 C123 H12B 109.8 . . ?
C124 C123 H12B 109.8 . . ?
H12A C123 H12B 108.3 . . ?
C125 C124 C123 111.0(4) . . ?
C125 C124 H12C 109.4 . . ?
C123 C124 H12C 109.4 . . ?
C125 C124 H12D 109.4 . . ?
C123 C124 H12D 109.4 . . ?
H12C C124 H12D 108.0 . . ?
C126 C125 C124 110.5(4) . . ?
C126 C125 H12E 109.5 . . ?
C124 C125 H12E 109.5 . . ?
C126 C125 H12F 109.5 . . ?
C124 C125 H12F 109.5 . . ?
H12E C125 H12F 108.1 . . ?
C125 C126 C127 111.4(4) . . ?
C125 C126 H12G 109.3 . . ?
C127 C126 H12G 109.3 . . ?
C125 C126 H12H 109.3 . . ?
C127 C126 H12H 109.3 . . ?
H12G C126 H12H 108.0 . . ?
C122 C127 C126 108.4(3) . . ?
C122 C127 H12I 110.0 . . ?
C126 C127 H12I 110.0 . . ?
C122 C127 H12J 110.0 . . ?
C126 C127 H12J 110.0 . . ?
H12I C127 H12J 108.4 . . ?
C129 C128 C133 118.0(3) . . ?
C129 C128 C102 120.3(3) . . ?
C133 C128 C102 121.5(3) . . ?
F111 C129 C130 119.3(3) . . ?
F111 C129 C128 118.5(3) . . ?
C130 C129 C128 122.1(3) . . ?
F112 C130 C129 120.5(3) . . ?
F112 C130 C131 121.0(3) . . ?
C129 C130 C131 118.4(3) . . ?
F113 C131 C132 118.8(3) . . ?
F113 C131 C130 120.6(4) . . ?
C132 C131 C130 120.6(3) . . ?
F114 C132 C131 119.8(3) . . ?
F114 C132 C133 120.1(4) . . ?
C131 C132 C133 120.1(3) . . ?
F115 C133 C132 120.0(3) . . ?
F115 C133 C128 119.3(3) . . ?
C132 C133 C128 120.7(3) . . ?
O2 B1 N1 104.8(3) . . ?
O2 B1 C9 108.3(3) . . ?
N1 B1 C9 109.7(3) . . ?
O2 B1 C3 101.9(3) . . ?
N1 B1 C3 115.8(3) . . ?
C9 B1 C3 115.2(3) . . ?
N101 B101 O102 105.1(3) . . ?
N101 B101 C103 107.8(3) . . ?
O102 B101 C103 107.8(3) . . ?
N101 B101 C109 116.1(3) . . ?
O102 B101 C109 102.7(3) . . ?
C103 B101 C109 116.3(3) . . ?
C1 N1 C15 115.7(3) . . ?
C1 N1 B1 123.6(4) . . ?
C15 N1 B1 120.7(3) . . ?
C2 N2 C1 120.2(3) . . ?
C2 N2 C22A 109.3(5) . . ?
C1 N2 C22A 130.3(5) . . ?
C2 N2 C22 135.3(5) . . ?
C1 N2 C22 104.2(5) . . ?
C101 N101 C115 113.9(3) . . ?
C101 N101 B101 123.8(3) . . ?
C115 N101 B101 121.7(3) . . ?
C102 N102 C101 121.1(3) . . ?
C102 N102 C122 120.9(3) . . ?
C101 N102 C122 117.4(3) . . ?
C2 O2 B1 119.5(3) . . ?
C102 O102 B101 121.8(3) . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.043

####################################################################### 
# 
# 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_MM_ALF_PhNCO
_database_code_depnum_ccdc_archive 'CCDC 1907932'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 cyclo-[Al(C6F5)2N(C6H5)C(C6H11)OAl(C6F5)2N(C6H5)C(C6H11)O]*tol
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H10 Al2 F30 N2 O2, C7 H8'
_chemical_formula_sum            'C57 H18 Al2 F30 N2 O2'
_chemical_formula_weight         1386.69

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'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.8016(3)
_cell_length_b                   14.1317(3)
_cell_length_c                   17.4036(5)
_cell_angle_alpha                78.018(2)
_cell_angle_beta                 75.621(2)
_cell_angle_gamma                80.479(2)
_cell_volume                     2730.41(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    16654
_cell_measurement_theta_min      4.1860
_cell_measurement_theta_max      75.7380

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             1372
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.866
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84020
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            44233
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.805
_diffrn_reflns_theta_max         76.119
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11307
_reflns_number_gt                9760
_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       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    .
_computing_publication_material  .
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] 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         11307
_refine_ls_number_parameters     881
_refine_ls_number_restraints     212
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.1082
_refine_ls_wR_factor_ref         0.4219
_refine_ls_wR_factor_gt          0.4124
_refine_ls_goodness_of_fit_ref   1.999
_refine_ls_restrained_S_all      1.987
_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
C1 C 0.1963(3) 0.1050(3) 0.7958(2) 0.0269(8) Uani 1 1 d . . . . .
C2 C 0.1847(3) 0.3518(3) 0.6428(2) 0.0240(7) Uani 1 1 d . . . . .
C3 C 0.1757(4) 0.0833(3) 0.5648(3) 0.0295(8) Uani 1 1 d . . . . .
C4 C 0.2820(4) 0.0257(3) 0.5652(3) 0.0323(8) Uani 1 1 d . . . . .
C5 C 0.3344(4) -0.0358(3) 0.5107(3) 0.0390(10) Uani 1 1 d . . . . .
C6 C 0.2788(5) -0.0402(4) 0.4515(4) 0.0484(12) Uani 1 1 d . . . . .
C7 C 0.1716(6) 0.0152(5) 0.4481(4) 0.0554(15) Uani 1 1 d . . . . .
C8 C 0.1237(5) 0.0780(4) 0.5040(3) 0.0442(11) Uani 1 1 d . . . . .
C9 C -0.0643(3) 0.2064(3) 0.6689(2) 0.0271(8) Uani 1 1 d . . . . .
C10 C -0.1336(4) 0.1389(3) 0.7213(3) 0.0333(9) Uani 1 1 d . . . . .
C11 C -0.2544(4) 0.1547(4) 0.7427(3) 0.0414(11) Uani 1 1 d . . . . .
C12 C -0.3121(4) 0.2406(4) 0.7113(3) 0.0413(11) Uani 1 1 d . . . . .
C13 C -0.2486(4) 0.3112(4) 0.6592(3) 0.0381(10) Uani 1 1 d . . . . .
C14 C -0.1275(4) 0.2924(3) 0.6391(3) 0.0329(9) Uani 1 1 d . . . . .
C15 C 0.2591(4) 0.0046(3) 0.8136(3) 0.0350(9) Uani 1 1 d . . . . .
C16 C 0.3795(5) -0.0152(4) 0.7864(3) 0.0450(12) Uani 1 1 d . . . . .
C17 C 0.4349(7) -0.1095(6) 0.8029(5) 0.070(2) Uani 1 1 d . . . . .
C18 C 0.3707(10) -0.1838(5) 0.8456(5) 0.075(2) Uani 1 1 d . . . . .
C19 C 0.2498(9) -0.1653(4) 0.8732(4) 0.069(2) Uani 1 1 d . . . . .
C20 C 0.1952(6) -0.0711(4) 0.8559(3) 0.0475(13) Uani 1 1 d . . . . .
C21 C 0.2406(4) 0.1413(3) 0.9110(2) 0.0281(8) Uani 1 1 d . . . . .
C22 C 0.1723(4) 0.1023(4) 0.9844(3) 0.0386(10) Uani 1 1 d . . . . .
H22 H 0.093249 0.092192 0.988427 0.046 Uiso 1 1 calc R U . . .
C23 C 0.2214(6) 0.0782(5) 1.0519(3) 0.0510(13) Uani 1 1 d . . . . .
H23 H 0.175158 0.052207 1.102504 0.061 Uiso 1 1 calc R U . . .
C24 C 0.3361(6) 0.0918(5) 1.0459(3) 0.0521(13) Uani 1 1 d . . . . .
H24 H 0.369271 0.074379 1.092085 0.063 Uiso 1 1 calc R U . . .
C25 C 0.4029(5) 0.1307(5) 0.9727(4) 0.0511(13) Uani 1 1 d . . . . .
H25 H 0.482115 0.140420 0.968615 0.061 Uiso 1 1 calc R U . . .
C26 C 0.3550(4) 0.1558(4) 0.9046(3) 0.0409(10) Uani 1 1 d . . . . .
H26 H 0.401003 0.182760 0.854208 0.049 Uiso 1 1 calc R U . . .
C27 C 0.1741(4) 0.3753(3) 0.8779(3) 0.0332(9) Uani 1 1 d . . . . .
C28 C 0.2795(4) 0.4128(4) 0.8428(3) 0.0416(10) Uani 1 1 d . . . . .
C29 C 0.3306(5) 0.4689(4) 0.8770(4) 0.0507(13) Uani 1 1 d . . . . .
C30 C 0.2779(7) 0.4858(5) 0.9531(5) 0.0618(16) Uani 1 1 d . . . . .
C31 C 0.1739(9) 0.4494(8) 0.9914(5) 0.080(3) Uani 1 1 d . . . . .
C32 C 0.1234(6) 0.3924(5) 0.9541(3) 0.0564(15) Uani 1 1 d . . . . .
C33 C -0.0690(4) 0.2999(3) 0.8532(2) 0.0291(8) Uani 1 1 d . . . . .
C34 C -0.1320(4) 0.2263(4) 0.8987(3) 0.0341(9) Uani 1 1 d . . . . .
C35 C -0.2541(4) 0.2341(4) 0.9190(3) 0.0384(10) Uani 1 1 d . . . . .
C36 C -0.3167(4) 0.3200(4) 0.8914(3) 0.0435(11) Uani 1 1 d . . . . .
C37 C -0.2585(5) 0.3967(4) 0.8446(4) 0.0465(12) Uani 1 1 d . . . . .
C38 C -0.1370(4) 0.3845(3) 0.8272(3) 0.0347(9) Uani 1 1 d . . . . .
C39 C 0.2326(4) 0.4474(3) 0.6100(2) 0.0271(8) Uani 1 1 d . . . . .
C40 C 0.3509(4) 0.4548(3) 0.5996(3) 0.0318(8) Uani 1 1 d . . . . .
C41 C 0.3940(4) 0.5439(4) 0.5743(3) 0.0376(10) Uani 1 1 d . . . . .
C42 C 0.3185(5) 0.6264(4) 0.5563(3) 0.0426(11) Uani 1 1 d . . . . .
C43 C 0.2000(5) 0.6205(3) 0.5659(3) 0.0411(10) Uani 1 1 d . . . . .
C44 C 0.1582(4) 0.5319(4) 0.5936(3) 0.0358(9) Uani 1 1 d . . . . .
C45 C 0.2428(3) 0.3065(3) 0.5124(2) 0.0258(7) Uani 1 1 d . . . . .
C46 C 0.3523(4) 0.2572(3) 0.4846(3) 0.0335(9) Uani 1 1 d . . . . .
H46 H 0.394304 0.215873 0.521360 0.040 Uiso 1 1 calc R U . . .
C47 C 0.3997(4) 0.2691(4) 0.4020(3) 0.0395(10) Uani 1 1 d . . . . .
H47 H 0.473926 0.234609 0.382182 0.047 Uiso 1 1 calc R U . . .
C48 C 0.3400(5) 0.3304(4) 0.3488(3) 0.0435(11) Uani 1 1 d . . . . .
H48 H 0.373301 0.338161 0.292599 0.052 Uiso 1 1 calc R U . . .
C49 C 0.2318(5) 0.3806(4) 0.3770(3) 0.0460(12) Uani 1 1 d . . . . .
H49 H 0.191334 0.423433 0.340069 0.055 Uiso 1 1 calc R U . . .
C50 C 0.1818(4) 0.3688(4) 0.4594(3) 0.0381(10) Uani 1 1 d . . . . .
H50 H 0.107198 0.402884 0.478934 0.046 Uiso 1 1 calc R U . . .
Al1 Al 0.10910(10) 0.17349(8) 0.64252(7) 0.0251(3) Uani 1 1 d . . . . .
Al2 Al 0.10440(10) 0.29799(8) 0.82301(7) 0.0261(3) Uani 1 1 d . . . . .
F1 F 0.3421(3) 0.0289(3) 0.6211(2) 0.0530(9) Uani 1 1 d . . . . .
F2 F 0.4373(3) -0.0901(3) 0.5149(2) 0.0578(9) Uani 1 1 d . . . . .
F3 F 0.3272(4) -0.1000(4) 0.3986(3) 0.0724(12) Uani 1 1 d . . . . .
F4 F 0.1179(5) 0.0105(5) 0.3898(3) 0.100(2) Uani 1 1 d . . . . .
F5 F 0.0209(4) 0.1319(4) 0.4964(3) 0.0709(13) Uani 1 1 d . . . . .
F6 F -0.0800(3) 0.0533(2) 0.7531(2) 0.0482(8) Uani 1 1 d . . . . .
F7 F -0.3166(3) 0.0865(4) 0.7940(3) 0.0715(13) Uani 1 1 d . . . . .
F8 F -0.4300(3) 0.2573(4) 0.7317(3) 0.0673(11) Uani 1 1 d . . . . .
F9 F -0.3052(3) 0.3948(3) 0.6277(3) 0.0599(9) Uani 1 1 d . . . . .
F10 F -0.0696(3) 0.3637(2) 0.5884(2) 0.0472(8) Uani 1 1 d . . . . .
F11 F 0.4420(3) 0.0567(3) 0.7442(3) 0.0610(10) Uani 1 1 d . . . . .
F12 F 0.5525(5) -0.1267(5) 0.7746(4) 0.104(2) Uani 1 1 d . . . . .
F13 F 0.4235(8) -0.2736(4) 0.8611(5) 0.124(3) Uani 1 1 d . . . . .
F14 F 0.1881(8) -0.2365(3) 0.9150(3) 0.109(3) Uani 1 1 d . . . . .
F15 F 0.0787(4) -0.0537(3) 0.8831(2) 0.0622(10) Uani 1 1 d . . . . .
F16 F 0.3358(3) 0.3933(4) 0.7692(2) 0.0741(14) Uani 1 1 d . . . . .
F17 F 0.4304(4) 0.5063(4) 0.8382(3) 0.0748(12) Uani 1 1 d . . . . .
F18 F 0.3242(6) 0.5410(4) 0.9885(4) 0.0906(17) Uani 1 1 d . . . . .
F19 F 0.1245(8) 0.4646(8) 1.0671(4) 0.157(4) Uani 1 1 d . . . . .
F20 F 0.0241(5) 0.3586(5) 0.9958(3) 0.108(2) Uani 1 1 d . . . . .
F21 F -0.0759(3) 0.1392(2) 0.9263(2) 0.0524(8) Uani 1 1 d . . . . .
F22 F -0.3105(3) 0.1597(3) 0.9644(2) 0.0570(9) Uani 1 1 d . . . . .
F23 F -0.4349(3) 0.3296(4) 0.9106(3) 0.0737(13) Uani 1 1 d . . . . .
F24 F -0.3185(3) 0.4807(3) 0.8185(3) 0.0779(15) Uani 1 1 d . . . . .
F25 F -0.0822(3) 0.4612(2) 0.7824(2) 0.0480(8) Uani 1 1 d . . . . .
F26 F 0.4262(2) 0.3747(2) 0.61323(19) 0.0412(7) Uani 1 1 d . . . . .
F27 F 0.5080(3) 0.5499(3) 0.5662(2) 0.0501(8) Uani 1 1 d . . . . .
F28 F 0.3604(4) 0.7125(2) 0.5293(2) 0.0592(9) Uani 1 1 d . . . . .
F29 F 0.1276(4) 0.7013(2) 0.5493(3) 0.0622(10) Uani 1 1 d . . . . .
F30 F 0.0429(3) 0.5264(2) 0.6046(2) 0.0462(7) Uani 1 1 d . . . . .
N1 N 0.1883(3) 0.1687(3) 0.84102(19) 0.0259(7) Uani 1 1 d . . . . .
N2 N 0.1893(3) 0.2880(2) 0.59805(19) 0.0244(6) Uani 1 1 d . . . . .
O1 O 0.1502(3) 0.1232(2) 0.7348(2) 0.0360(7) Uani 1 1 d . . . . .
O2 O 0.1342(3) 0.3370(2) 0.71757(18) 0.0342(7) Uani 1 1 d . . . . .
C1S C -0.060(4) 0.4461(17) 0.181(3) 0.19(3) Uani 0.19(2) 1 d D U P A 1
H1S1 H -0.135241 0.487818 0.184468 0.291 Uiso 0.19(2) 1 calc R U P A 1
H1S2 H -0.010146 0.470542 0.208578 0.291 Uiso 0.19(2) 1 calc R U P A 1
H1S3 H -0.019824 0.446907 0.124559 0.291 Uiso 0.19(2) 1 calc R U P A 1
C2S C -0.0798(18) 0.3485(14) 0.2193(15) 0.047(8) Uani 0.19(2) 1 d DG U P A 1
C3S C 0.0123(16) 0.2771(18) 0.2223(17) 0.049(7) Uani 0.19(2) 1 d DG U P A 1
H3S H 0.090468 0.291837 0.198889 0.059 Uiso 0.19(2) 1 calc R U P A 1
C4S C -0.007(3) 0.1848(17) 0.2589(17) 0.050(8) Uani 0.19(2) 1 d G U P A 1
H4S H 0.056971 0.134850 0.260996 0.060 Uiso 0.19(2) 1 calc R U P A 1
C5S C -0.119(3) 0.1637(14) 0.2924(19) 0.061(11) Uani 0.19(2) 1 d G U P A 1
H5S H -0.133047 0.099129 0.317913 0.073 Uiso 0.19(2) 1 calc R U P A 1
C6S C -0.211(3) 0.2351(19) 0.2893(18) 0.046(8) Uani 0.19(2) 1 d G U P A 1
H6S H -0.289573 0.220389 0.312716 0.055 Uiso 0.19(2) 1 calc R U P A 1
C7S C -0.1917(19) 0.3275(18) 0.2527(15) 0.051(9) Uani 0.19(2) 1 d DG U P A 1
H7S H -0.256080 0.377378 0.250606 0.061 Uiso 0.19(2) 1 calc R U P A 1
C1T C 0.1305(11) 0.2000(17) 0.2492(13) 0.179(11) Uani 0.81(2) 1 d D U P A 2
H1T1 H 0.173626 0.255922 0.222894 0.268 Uiso 0.81(2) 1 calc R U P A 2
H1T2 H 0.147736 0.175380 0.302574 0.268 Uiso 0.81(2) 1 calc R U P A 2
H1T3 H 0.154986 0.148451 0.216450 0.268 Uiso 0.81(2) 1 calc R U P A 2
C2T C 0.0052(8) 0.2299(9) 0.2578(6) 0.089(4) Uani 0.81(2) 1 d DG U P A 2
C3T C -0.0769(9) 0.1665(6) 0.2926(7) 0.073(3) Uani 0.81(2) 1 d DG U P A 2
H3T H -0.052325 0.100532 0.312830 0.087 Uiso 0.81(2) 1 calc R U P A 2
C4T C -0.1943(8) 0.1984(9) 0.2984(7) 0.073(3) Uani 0.81(2) 1 d G U P A 2
H4T H -0.251190 0.154450 0.322596 0.087 Uiso 0.81(2) 1 calc R U P A 2
C5T C -0.2297(11) 0.2935(9) 0.2693(7) 0.102(4) Uani 0.81(2) 1 d G U P A 2
H5T H -0.311106 0.315628 0.273275 0.122 Uiso 0.81(2) 1 calc R U P A 2
C6T C -0.1476(16) 0.3569(6) 0.2344(7) 0.132(6) Uani 0.81(2) 1 d G U P A 2
H6T H -0.172157 0.422892 0.214198 0.158 Uiso 0.81(2) 1 calc R U P A 2
C7T C -0.0302(13) 0.3251(9) 0.2286(7) 0.124(5) Uani 0.81(2) 1 d DG U P A 2
H7T H 0.026711 0.368979 0.204440 0.148 Uiso 0.81(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.273(5) . ?
C1 N1 1.291(6) . ?
C1 C15 1.497(6) . ?
C2 O2 1.279(5) . ?
C2 N2 1.294(5) . ?
C2 C39 1.498(5) . ?
C3 C8 1.370(6) . ?
C3 C4 1.378(6) . ?
C3 Al1 1.981(4) . ?
C4 F1 1.351(5) . ?
C4 C5 1.382(7) . ?
C5 F2 1.334(6) . ?
C5 C6 1.369(8) . ?
C6 F3 1.337(6) . ?
C6 C7 1.381(9) . ?
C7 F4 1.340(7) . ?
C7 C8 1.406(8) . ?
C8 F5 1.342(6) . ?
C9 C14 1.390(6) . ?
C9 C10 1.391(6) . ?
C9 Al1 1.981(4) . ?
C10 F6 1.347(6) . ?
C10 C11 1.373(7) . ?
C11 F7 1.348(6) . ?
C11 C12 1.369(8) . ?
C12 F8 1.341(5) . ?
C12 C13 1.383(7) . ?
C13 F9 1.340(6) . ?
C13 C14 1.379(6) . ?
C14 F10 1.350(5) . ?
C15 C16 1.383(8) . ?
C15 C20 1.385(7) . ?
C16 F11 1.336(8) . ?
C16 C17 1.390(9) . ?
C17 F12 1.352(10) . ?
C17 C18 1.374(14) . ?
C18 F13 1.324(8) . ?
C18 C19 1.386(14) . ?
C19 F14 1.322(10) . ?
C19 C20 1.387(8) . ?
C20 F15 1.338(8) . ?
C21 C26 1.372(6) . ?
C21 C22 1.388(6) . ?
C21 N1 1.453(5) . ?
C22 C23 1.393(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.366(7) . ?
C27 C28 1.381(7) . ?
C27 Al2 1.976(5) . ?
C28 F16 1.350(6) . ?
C28 C29 1.371(8) . ?
C29 F17 1.336(7) . ?
C29 C30 1.368(10) . ?
C30 F18 1.339(8) . ?
C30 C31 1.370(11) . ?
C31 F19 1.346(8) . ?
C31 C32 1.412(9) . ?
C32 F20 1.322(7) . ?
C33 C34 1.372(6) . ?
C33 C38 1.384(6) . ?
C33 Al2 1.980(4) . ?
C34 F21 1.352(6) . ?
C34 C35 1.387(7) . ?
C35 F22 1.341(6) . ?
C35 C36 1.373(8) . ?
C36 F23 1.342(6) . ?
C36 C37 1.383(8) . ?
C37 F24 1.333(6) . ?
C37 C38 1.379(7) . ?
C38 F25 1.354(6) . ?
C39 C40 1.381(6) . ?
C39 C44 1.384(6) . ?
C40 F26 1.337(5) . ?
C40 C41 1.381(6) . ?
C41 F27 1.332(6) . ?
C41 C42 1.377(8) . ?
C42 F28 1.338(6) . ?
C42 C43 1.381(8) . ?
C43 F29 1.335(6) . ?
C43 C44 1.371(7) . ?
C44 F30 1.340(6) . ?
C45 C46 1.386(6) . ?
C45 C50 1.388(6) . ?
C45 N2 1.454(5) . ?
C46 C47 1.393(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.375(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.395(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
Al1 O1 1.765(3) . ?
Al1 N2 1.933(3) . ?
Al2 O2 1.766(3) . ?
Al2 N1 1.932(4) . ?
C1S C2S 1.432(15) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C3S 1.358(13) . ?
C2S C7S 1.358(13) . ?
C3S C4S 1.358(13) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.358(13) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.358(13) . ?
C5S H5S 0.9500 . ?
C6S C7S 1.358(13) . ?
C6S H6S 0.9500 . ?
C7S H7S 0.9500 . ?
C1T C2T 1.449(12) . ?
C1T H1T1 0.9800 . ?
C1T H1T2 0.9800 . ?
C1T H1T3 0.9800 . ?
C2T C3T 1.370(6) . ?
C2T C7T 1.370(6) . ?
C3T C4T 1.370(6) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.370(6) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.370(6) . ?
C5T H5T 0.9500 . ?
C6T C7T 1.370(6) . ?
C6T H6T 0.9500 . ?
C7T H7T 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
O1 C1 N1 122.2(4) . . ?
O1 C1 C15 116.4(4) . . ?
N1 C1 C15 121.4(4) . . ?
O2 C2 N2 120.8(4) . . ?
O2 C2 C39 116.6(4) . . ?
N2 C2 C39 122.6(3) . . ?
C8 C3 C4 115.1(4) . . ?
C8 C3 Al1 122.7(3) . . ?
C4 C3 Al1 122.1(3) . . ?
F1 C4 C3 119.3(4) . . ?
F1 C4 C5 116.2(4) . . ?
C3 C4 C5 124.5(4) . . ?
F2 C5 C6 120.0(5) . . ?
F2 C5 C4 121.3(5) . . ?
C6 C5 C4 118.7(4) . . ?
F3 C6 C5 119.7(5) . . ?
F3 C6 C7 120.5(5) . . ?
C5 C6 C7 119.8(5) . . ?
F4 C7 C6 119.3(5) . . ?
F4 C7 C8 121.5(5) . . ?
C6 C7 C8 119.1(5) . . ?
F5 C8 C3 120.7(5) . . ?
F5 C8 C7 116.4(5) . . ?
C3 C8 C7 122.8(5) . . ?
C14 C9 C10 114.5(4) . . ?
C14 C9 Al1 126.2(3) . . ?
C10 C9 Al1 119.3(3) . . ?
F6 C10 C11 117.8(4) . . ?
F6 C10 C9 118.6(4) . . ?
C11 C10 C9 123.6(4) . . ?
F7 C11 C12 119.7(4) . . ?
F7 C11 C10 120.8(5) . . ?
C12 C11 C10 119.5(4) . . ?
F8 C12 C11 120.3(5) . . ?
F8 C12 C13 119.8(5) . . ?
C11 C12 C13 119.9(4) . . ?
F9 C13 C14 121.3(4) . . ?
F9 C13 C12 119.9(4) . . ?
C14 C13 C12 118.7(5) . . ?
F10 C14 C13 116.5(4) . . ?
F10 C14 C9 119.8(4) . . ?
C13 C14 C9 123.8(4) . . ?
C16 C15 C20 118.9(5) . . ?
C16 C15 C1 121.4(4) . . ?
C20 C15 C1 119.6(5) . . ?
F11 C16 C15 119.6(5) . . ?
F11 C16 C17 120.4(6) . . ?
C15 C16 C17 120.0(6) . . ?
F12 C17 C18 121.0(7) . . ?
F12 C17 C16 118.5(9) . . ?
C18 C17 C16 120.5(7) . . ?
F13 C18 C17 120.4(10) . . ?
F13 C18 C19 119.3(9) . . ?
C17 C18 C19 120.3(6) . . ?
F14 C19 C18 120.3(7) . . ?
F14 C19 C20 120.9(9) . . ?
C18 C19 C20 118.8(7) . . ?
F15 C20 C15 120.0(5) . . ?
F15 C20 C19 118.5(6) . . ?
C15 C20 C19 121.5(7) . . ?
C26 C21 C22 120.8(4) . . ?
C26 C21 N1 120.2(4) . . ?
C22 C21 N1 118.9(4) . . ?
C21 C22 C23 119.0(5) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 119.8(5) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.3(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 119.4(4) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C32 C27 C28 115.5(5) . . ?
C32 C27 Al2 122.3(4) . . ?
C28 C27 Al2 122.1(4) . . ?
F16 C28 C29 117.7(5) . . ?
F16 C28 C27 117.5(5) . . ?
C29 C28 C27 124.8(5) . . ?
F17 C29 C30 119.7(6) . . ?
F17 C29 C28 121.7(6) . . ?
C30 C29 C28 118.7(5) . . ?
F18 C30 C31 120.1(7) . . ?
F18 C30 C29 120.7(6) . . ?
C31 C30 C29 119.1(6) . . ?
F19 C31 C30 118.5(7) . . ?
F19 C31 C32 120.8(7) . . ?
C30 C31 C32 120.6(6) . . ?
F20 C32 C27 122.0(5) . . ?
F20 C32 C31 116.8(5) . . ?
C27 C32 C31 121.1(6) . . ?
C34 C33 C38 114.7(4) . . ?
C34 C33 Al2 127.4(3) . . ?
C38 C33 Al2 117.9(3) . . ?
F21 C34 C33 120.5(4) . . ?
F21 C34 C35 115.5(4) . . ?
C33 C34 C35 124.0(4) . . ?
F22 C35 C36 120.3(4) . . ?
F22 C35 C34 121.1(5) . . ?
C36 C35 C34 118.6(5) . . ?
F23 C36 C35 119.8(5) . . ?
F23 C36 C37 119.9(5) . . ?
C35 C36 C37 120.3(4) . . ?
F24 C37 C38 121.0(5) . . ?
F24 C37 C36 120.7(5) . . ?
C38 C37 C36 118.2(5) . . ?
F25 C38 C37 117.0(4) . . ?
F25 C38 C33 118.7(4) . . ?
C37 C38 C33 124.2(5) . . ?
C40 C39 C44 118.0(4) . . ?
C40 C39 C2 121.1(4) . . ?
C44 C39 C2 120.7(4) . . ?
F26 C40 C39 120.0(4) . . ?
F26 C40 C41 118.8(4) . . ?
C39 C40 C41 121.3(4) . . ?
F27 C41 C42 120.2(4) . . ?
F27 C41 C40 120.4(5) . . ?
C42 C41 C40 119.4(5) . . ?
F28 C42 C41 119.8(5) . . ?
F28 C42 C43 120.1(5) . . ?
C41 C42 C43 120.2(4) . . ?
F29 C43 C44 120.9(5) . . ?
F29 C43 C42 119.5(5) . . ?
C44 C43 C42 119.5(5) . . ?
F30 C44 C43 119.6(4) . . ?
F30 C44 C39 118.9(4) . . ?
C43 C44 C39 121.5(5) . . ?
C46 C45 C50 121.0(4) . . ?
C46 C45 N2 118.9(4) . . ?
C50 C45 N2 120.1(4) . . ?
C45 C46 C47 119.0(4) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C48 C47 C46 120.6(4) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 120.2(4) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C50 120.3(4) . . ?
C48 C49 H49 119.9 . . ?
C50 C49 H49 119.9 . . ?
C45 C50 C49 119.0(4) . . ?
C45 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
O1 Al1 N2 106.64(15) . . ?
O1 Al1 C9 106.30(17) . . ?
N2 Al1 C9 112.01(16) . . ?
O1 Al1 C3 109.26(18) . . ?
N2 Al1 C3 104.79(16) . . ?
C9 Al1 C3 117.39(17) . . ?
O2 Al2 N1 106.02(15) . . ?
O2 Al2 C27 112.26(18) . . ?
N1 Al2 C27 104.31(17) . . ?
O2 Al2 C33 103.65(17) . . ?
N1 Al2 C33 113.35(17) . . ?
C27 Al2 C33 116.94(18) . . ?
C1 N1 C21 118.8(3) . . ?
C1 N1 Al2 123.3(3) . . ?
C21 N1 Al2 117.8(3) . . ?
C2 N2 C45 120.7(3) . . ?
C2 N2 Al1 119.7(3) . . ?
C45 N2 Al1 119.2(3) . . ?
C1 O1 Al1 165.1(3) . . ?
C2 O2 Al2 163.5(3) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C3S C2S C7S 120.0 . . ?
C3S C2S C1S 120.3(12) . . ?
C7S C2S C1S 119.7(12) . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3S 120.0 . . ?
C2S C3S H3S 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4S 120.0 . . ?
C5S C4S H4S 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5S 120.0 . . ?
C4S C5S H5S 120.0 . . ?
C5S C6S C7S 120.0 . . ?
C5S C6S H6S 120.0 . . ?
C7S C6S H6S 120.0 . . ?
C6S C7S C2S 120.0 . . ?
C6S C7S H7S 120.0 . . ?
C2S C7S H7S 120.0 . . ?
C2T C1T H1T1 109.5 . . ?
C2T C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C2T C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C3T C2T C7T 120.0 . . ?
C3T C2T C1T 122.4(10) . . ?
C7T C2T C1T 117.6(10) . . ?
C4T C3T C2T 120.0 . . ?
C4T C3T H3T 120.0 . . ?
C2T C3T H3T 120.0 . . ?
C3T C4T C5T 120.0 . . ?
C3T C4T H4T 120.0 . . ?
C5T C4T H4T 120.0 . . ?
C4T C5T C6T 120.0 . . ?
C4T C5T H5T 120.0 . . ?
C6T C5T H5T 120.0 . . ?
C7T C6T C5T 120.0 . . ?
C7T C6T H6T 120.0 . . ?
C5T C6T H6T 120.0 . . ?
C6T C7T C2T 120.0 . . ?
C6T C7T H7T 120.0 . . ?
C2T C7T H7T 120.0 . . ?

_refine_diff_density_max         1.972
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.163

####################################################################### 
# 
# 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_MM443
_database_code_depnum_ccdc_archive 'CCDC 1907926'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 cyclo-[B(C6F5)2N(CH2C6H5)C(O)N(C6H11)C(C6F5)O]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H18 B F15 N2 O2'
_chemical_formula_sum            'C33 H18 B F15 N2 O2'
_chemical_formula_weight         770.30

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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.4113(2)
_cell_length_b                   12.5047(2)
_cell_length_c                   35.4165(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.0590(10)
_cell_angle_gamma                90
_cell_volume                     6381.28(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    15561
_cell_measurement_theta_min      4.6830
_cell_measurement_theta_max      75.7080

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             3088
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.435
_shelx_estimated_absorpt_T_min   0.534
_shelx_estimated_absorpt_T_max   0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93421
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            36270
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         3.749
_diffrn_reflns_theta_max         76.158
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13144
_reflns_number_gt                11299
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0279P)²+5.4531P] 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         13144
_refine_ls_number_parameters     955
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1173
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_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
B1 B 0.65942(16) 0.6260(2) 0.10276(7) 0.0289(5) Uani 1 1 d . . . . .
N1 N 0.74589(12) 0.69510(15) 0.10821(5) 0.0294(4) Uani 1 1 d . . . . .
C1 C 0.77787(15) 0.72582(18) 0.14191(6) 0.0321(4) Uani 1 1 d . . . . .
O1 O 0.84807(12) 0.77492(15) 0.14961(5) 0.0435(4) Uani 1 1 d . . . . .
N2 N 0.71624(12) 0.69837(15) 0.17340(5) 0.0310(4) Uani 1 1 d . . . . .
C2 C 0.62616(15) 0.68437(17) 0.16680(6) 0.0293(4) Uani 1 1 d . . . . .
O2 O 0.59241(10) 0.66200(13) 0.13448(4) 0.0309(3) Uani 1 1 d . . . . .
C3 C 0.60837(15) 0.65194(19) 0.06279(6) 0.0315(4) Uani 1 1 d . . . . .
C4 C 0.55183(16) 0.7403(2) 0.05709(6) 0.0358(5) Uani 1 1 d . . . . .
C5 C 0.51406(17) 0.7679(2) 0.02224(8) 0.0445(6) Uani 1 1 d . . . . .
C6 C 0.53268(19) 0.7058(3) -0.00875(7) 0.0488(7) Uani 1 1 d . . . . .
C7 C 0.58832(19) 0.6177(2) -0.00479(7) 0.0450(6) Uani 1 1 d . . . . .
C8 C 0.62454(17) 0.5927(2) 0.03034(6) 0.0374(5) Uani 1 1 d . . . . .
C9 C 0.67551(14) 0.49918(18) 0.11202(6) 0.0291(4) Uani 1 1 d . . . . .
C10 C 0.60018(14) 0.42978(19) 0.11088(6) 0.0306(4) Uani 1 1 d . . . . .
C11 C 0.60493(15) 0.32352(19) 0.12082(6) 0.0333(5) Uani 1 1 d . . . . .
C12 C 0.68827(16) 0.28098(19) 0.13296(6) 0.0340(5) Uani 1 1 d . . . . .
C13 C 0.76524(15) 0.34550(19) 0.13470(6) 0.0331(5) Uani 1 1 d . . . . .
C14 C 0.75807(14) 0.45163(18) 0.12409(6) 0.0309(4) Uani 1 1 d . . . . .
C15 C 0.80699(15) 0.71658(19) 0.07632(6) 0.0335(5) Uani 1 1 d . . . . .
H15A H 0.806904 0.653261 0.059538 0.040 Uiso 1 1 calc R U . . .
H15B H 0.871143 0.726549 0.086166 0.040 Uiso 1 1 calc R U . . .
C16 C 0.77972(16) 0.8136(2) 0.05329(6) 0.0361(5) Uani 1 1 d . . . . .
C17 C 0.73358(18) 0.9003(2) 0.06858(7) 0.0424(5) Uani 1 1 d . . . . .
H17 H 0.718325 0.899530 0.094558 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7093(2) 0.9881(2) 0.04651(9) 0.0538(7) Uani 1 1 d . . . . .
H18 H 0.676498 1.046102 0.057315 0.065 Uiso 1 1 calc R U . . .
C19 C 0.7325(3) 0.9913(3) 0.00923(9) 0.0668(9) Uani 1 1 d . . . . .
H19 H 0.716416 1.051625 -0.005825 0.080 Uiso 1 1 calc R U . . .
C20 C 0.7793(3) 0.9069(3) -0.00628(9) 0.0703(10) Uani 1 1 d . . . . .
H20 H 0.795927 0.909261 -0.032095 0.084 Uiso 1 1 calc R U . . .
C21 C 0.8025(2) 0.8180(3) 0.01543(8) 0.0522(7) Uani 1 1 d . . . . .
H21 H 0.834278 0.759722 0.004268 0.063 Uiso 1 1 calc R U . . .
C22 C 0.75564(16) 0.7013(2) 0.21292(6) 0.0368(5) Uani 1 1 d . . . . .
H22 H 0.707620 0.668797 0.229411 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7720(2) 0.8143(2) 0.22766(7) 0.0522(7) Uani 1 1 d . . . . .
H23A H 0.713880 0.856355 0.225808 0.063 Uiso 1 1 calc R U . . .
H23B H 0.819750 0.850610 0.212528 0.063 Uiso 1 1 calc R U . . .
C24 C 0.8047(2) 0.8058(3) 0.26906(8) 0.0679(10) Uani 1 1 d . . . . .
H24A H 0.816911 0.878294 0.279256 0.082 Uiso 1 1 calc R U . . .
H24B H 0.755299 0.772671 0.284180 0.082 Uiso 1 1 calc R U . . .
C25 C 0.8917(2) 0.7395(4) 0.27228(9) 0.0860(15) Uani 1 1 d . . . . .
H25A H 0.912441 0.735878 0.299062 0.103 Uiso 1 1 calc R U . . .
H25B H 0.941611 0.773747 0.257715 0.103 Uiso 1 1 calc R U . . .
C26 C 0.8747(2) 0.6267(4) 0.25737(9) 0.0736(11) Uani 1 1 d . . . . .
H26A H 0.827784 0.590774 0.273012 0.088 Uiso 1 1 calc R U . . .
H26B H 0.932973 0.584982 0.259254 0.088 Uiso 1 1 calc R U . . .
C27 C 0.84067(19) 0.6296(3) 0.21624(8) 0.0532(7) Uani 1 1 d . . . . .
H27A H 0.890379 0.657462 0.200004 0.064 Uiso 1 1 calc R U . . .
H27B H 0.824724 0.556442 0.207664 0.064 Uiso 1 1 calc R U . . .
C28 C 0.55774(14) 0.70081(18) 0.19724(6) 0.0295(4) Uani 1 1 d . . . . .
C29 C 0.51534(15) 0.79942(18) 0.20015(6) 0.0311(4) Uani 1 1 d . . . . .
C30 C 0.45014(16) 0.8192(2) 0.22728(6) 0.0357(5) Uani 1 1 d . . . . .
C31 C 0.42732(15) 0.7394(2) 0.25201(6) 0.0354(5) Uani 1 1 d . . . . .
C32 C 0.46932(15) 0.6406(2) 0.25026(6) 0.0344(5) Uani 1 1 d . . . . .
C33 C 0.53285(15) 0.62173(18) 0.22235(6) 0.0326(4) Uani 1 1 d . . . . .
F1 F 0.53220(11) 0.80555(12) 0.08607(4) 0.0471(3) Uani 1 1 d . . . . .
F2 F 0.46067(12) 0.85485(16) 0.01865(5) 0.0640(5) Uani 1 1 d . . . . .
F3 F 0.49757(13) 0.73293(19) -0.04276(5) 0.0704(5) Uani 1 1 d . . . . .
F4 F 0.60798(14) 0.55678(17) -0.03494(4) 0.0672(5) Uani 1 1 d . . . . .
F5 F 0.68158(12) 0.50699(13) 0.03202(4) 0.0532(4) Uani 1 1 d . . . . .
F6 F 0.51635(9) 0.46780(12) 0.09980(4) 0.0401(3) Uani 1 1 d . . . . .
F7 F 0.52927(10) 0.26099(12) 0.11966(4) 0.0451(3) Uani 1 1 d . . . . .
F8 F 0.69328(10) 0.17828(12) 0.14357(4) 0.0450(3) Uani 1 1 d . . . . .
F9 F 0.84661(9) 0.30562(12) 0.14722(4) 0.0442(3) Uani 1 1 d . . . . .
F10 F 0.83769(9) 0.50873(11) 0.12624(4) 0.0416(3) Uani 1 1 d . . . . .
F11 F 0.53828(10) 0.87782(12) 0.17632(4) 0.0435(3) Uani 1 1 d . . . . .
F12 F 0.41052(11) 0.91529(13) 0.22954(4) 0.0521(4) Uani 1 1 d . . . . .
F13 F 0.36369(10) 0.75738(14) 0.27823(4) 0.0490(4) Uani 1 1 d . . . . .
F14 F 0.45000(11) 0.56551(13) 0.27562(4) 0.0488(4) Uani 1 1 d . . . . .
F15 F 0.57430(11) 0.52518(11) 0.22049(5) 0.0477(4) Uani 1 1 d . . . . .
B11 B 0.16110(16) 0.62905(19) 0.09875(7) 0.0264(4) Uani 1 1 d . . . . .
N11 N 0.25282(12) 0.65643(14) 0.11894(5) 0.0284(4) Uani 1 1 d . . . . .
C101 C 0.27615(14) 0.75345(18) 0.13099(6) 0.0301(4) Uani 1 1 d . . . . .
O11 O 0.34476(11) 0.77917(13) 0.14937(5) 0.0384(4) Uani 1 1 d . . . . .
N12 N 0.20841(12) 0.83761(14) 0.12100(5) 0.0281(4) Uani 1 1 d . . . . .
C102 C 0.12048(14) 0.81262(16) 0.11465(6) 0.0264(4) Uani 1 1 d . . . . .
O12 O 0.09199(10) 0.71734(11) 0.11044(4) 0.0274(3) Uani 1 1 d . . . . .
C103 C 0.15913(15) 0.64055(16) 0.05277(6) 0.0286(4) Uani 1 1 d . . . . .
C104 C 0.23167(16) 0.67238(18) 0.03021(7) 0.0357(5) Uani 1 1 d . . . . .
C105 C 0.2221(2) 0.6881(2) -0.00832(7) 0.0436(6) Uani 1 1 d . . . . .
C106 C 0.1378(2) 0.6711(2) -0.02590(7) 0.0441(6) Uani 1 1 d . . . . .
C107 C 0.06328(18) 0.6400(2) -0.00475(7) 0.0395(5) Uani 1 1 d . . . . .
C108 C 0.07529(16) 0.62579(18) 0.03340(6) 0.0321(4) Uani 1 1 d . . . . .
C109 C 0.12139(14) 0.51485(16) 0.11376(6) 0.0267(4) Uani 1 1 d . . . . .
C110 C 0.13673(15) 0.41905(18) 0.09521(6) 0.0302(4) Uani 1 1 d . . . . .
C111 C 0.10414(16) 0.32170(17) 0.10774(7) 0.0334(5) Uani 1 1 d . . . . .
C112 C 0.05496(16) 0.31689(17) 0.14050(7) 0.0340(5) Uani 1 1 d . . . . .
C113 C 0.03882(15) 0.40937(19) 0.16024(6) 0.0326(4) Uani 1 1 d . . . . .
C114 C 0.07134(14) 0.50548(17) 0.14676(6) 0.0284(4) Uani 1 1 d . . . . .
C115 C 0.32339(15) 0.57346(18) 0.12570(6) 0.0317(4) Uani 1 1 d . . . . .
H11A H 0.385568 0.606130 0.123277 0.038 Uiso 1 1 calc R U . . .
H11B H 0.316754 0.518209 0.105814 0.038 Uiso 1 1 calc R U . . .
C116 C 0.31841(14) 0.51949(17) 0.16392(6) 0.0300(4) Uani 1 1 d . . . . .
C117 C 0.36538(17) 0.42365(19) 0.16940(7) 0.0391(5) Uani 1 1 d . . . . .
H117 H 0.399415 0.393648 0.149266 0.047 Uiso 1 1 calc R U . . .
C118 C 0.36330(19) 0.3711(2) 0.20385(8) 0.0467(6) Uani 1 1 d . . . . .
H118 H 0.395896 0.305685 0.207189 0.056 Uiso 1 1 calc R U . . .
C119 C 0.31399(19) 0.4137(2) 0.23330(7) 0.0467(6) Uani 1 1 d . . . . .
H119 H 0.312420 0.377755 0.256908 0.056 Uiso 1 1 calc R U . . .
C120 C 0.26704(18) 0.5088(2) 0.22825(7) 0.0437(6) Uani 1 1 d . . . . .
H120 H 0.232830 0.538159 0.248435 0.052 Uiso 1 1 calc R U . . .
C121 C 0.26936(16) 0.56203(19) 0.19378(7) 0.0354(5) Uani 1 1 d . . . . .
H121 H 0.237218 0.627855 0.190663 0.043 Uiso 1 1 calc R U . . .
C122 C 0.23998(15) 0.95270(17) 0.12290(6) 0.0306(4) Uani 1 1 d . . . . .
H122 H 0.190629 0.996077 0.109904 0.037 Uiso 1 1 calc R U . . .
C123 C 0.32860(17) 0.96940(19) 0.10084(7) 0.0384(5) Uani 1 1 d . . . . .
H12C H 0.318941 0.945840 0.074369 0.046 Uiso 1 1 calc R U . . .
H12D H 0.379624 0.926469 0.112205 0.046 Uiso 1 1 calc R U . . .
C124 C 0.3542(2) 1.0884(2) 0.10184(8) 0.0501(7) Uani 1 1 d . . . . .
H12G H 0.413808 1.099296 0.088927 0.060 Uiso 1 1 calc R U . . .
H12H H 0.305868 1.130124 0.088140 0.060 Uiso 1 1 calc R U . . .
C125 C 0.3629(2) 1.1284(2) 0.14227(9) 0.0546(7) Uani 1 1 d . . . . .
H12E H 0.378097 1.205592 0.142167 0.066 Uiso 1 1 calc R U . . .
H12F H 0.414202 1.090147 0.155412 0.066 Uiso 1 1 calc R U . . .
C126 C 0.27319(18) 1.1110(2) 0.16356(8) 0.0436(6) Uani 1 1 d . . . . .
H12I H 0.222765 1.153553 0.151589 0.052 Uiso 1 1 calc R U . . .
H12J H 0.281469 1.135792 0.189947 0.052 Uiso 1 1 calc R U . . .
C127 C 0.24616(16) 0.99256(19) 0.16337(6) 0.0346(5) Uani 1 1 d . . . . .
H12A H 0.293160 0.950602 0.177732 0.042 Uiso 1 1 calc R U . . .
H12B H 0.185523 0.983227 0.175634 0.042 Uiso 1 1 calc R U . . .
C128 C 0.04808(14) 0.89726(17) 0.11146(6) 0.0281(4) Uani 1 1 d . . . . .
C129 C 0.02792(16) 0.94307(19) 0.07674(6) 0.0337(5) Uani 1 1 d . . . . .
C130 C -0.03949(17) 1.0204(2) 0.07275(7) 0.0397(5) Uani 1 1 d . . . . .
C131 C -0.08964(16) 1.04979(18) 0.10383(8) 0.0398(5) Uani 1 1 d . . . . .
C132 C -0.07215(16) 1.00385(19) 0.13850(7) 0.0369(5) Uani 1 1 d . . . . .
C133 C -0.00285(15) 0.92811(17) 0.14232(6) 0.0296(4) Uani 1 1 d . . . . .
F101 F 0.31673(10) 0.68984(14) 0.04556(4) 0.0502(4) Uani 1 1 d . . . . .
F102 F 0.29469(14) 0.72010(14) -0.02868(5) 0.0625(5) Uani 1 1 d . . . . .
F103 F 0.12690(15) 0.68435(15) -0.06319(4) 0.0663(5) Uani 1 1 d . . . . .
F104 F -0.02031(12) 0.62486(14) -0.02152(4) 0.0561(4) Uani 1 1 d . . . . .
F105 F -0.00061(9) 0.59613(12) 0.05275(4) 0.0396(3) Uani 1 1 d . . . . .
F106 F 0.18732(10) 0.41708(11) 0.06352(4) 0.0381(3) Uani 1 1 d . . . . .
F107 F 0.12017(11) 0.23125(11) 0.08815(4) 0.0468(3) Uani 1 1 d . . . . .
F108 F 0.02457(10) 0.22239(11) 0.15332(4) 0.0451(3) Uani 1 1 d . . . . .
F109 F -0.00870(10) 0.40585(12) 0.19257(4) 0.0416(3) Uani 1 1 d . . . . .
F110 F 0.05401(9) 0.59246(11) 0.16798(4) 0.0363(3) Uani 1 1 d . . . . .
F111 F 0.07719(11) 0.91329(13) 0.04649(4) 0.0476(4) Uani 1 1 d . . . . .
F112 F -0.05589(13) 1.06722(14) 0.03944(5) 0.0589(4) Uani 1 1 d . . . . .
F113 F -0.15590(11) 1.12320(13) 0.10002(5) 0.0571(4) Uani 1 1 d . . . . .
F114 F -0.12173(11) 1.03266(13) 0.16828(5) 0.0529(4) Uani 1 1 d . . . . .
F115 F 0.01529(9) 0.88390(11) 0.17590(4) 0.0381(3) Uani 1 1 d . . . . .


_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
B1 N1 1.526(3) . ?
B1 O2 1.561(3) . ?
B1 C3 1.616(3) . ?
B1 C9 1.635(3) . ?
N1 C1 1.328(3) . ?
N1 C15 1.470(3) . ?
C1 O1 1.210(3) . ?
C1 N2 1.479(3) . ?
N2 C2 1.326(3) . ?
N2 C22 1.501(3) . ?
C2 O2 1.267(3) . ?
C2 C28 1.489(3) . ?
C3 C4 1.386(3) . ?
C3 C8 1.391(3) . ?
C4 F1 1.345(3) . ?
C4 C5 1.383(3) . ?
C5 F2 1.337(3) . ?
C5 C6 1.375(4) . ?
C6 F3 1.341(3) . ?
C6 C7 1.369(4) . ?
C7 F4 1.346(3) . ?
C7 C8 1.376(3) . ?
C8 F5 1.351(3) . ?
C9 C10 1.390(3) . ?
C9 C14 1.390(3) . ?
C10 F6 1.350(2) . ?
C10 C11 1.376(3) . ?
C11 F7 1.342(3) . ?
C11 C12 1.375(3) . ?
C12 F8 1.340(3) . ?
C12 C13 1.372(3) . ?
C13 F9 1.342(3) . ?
C13 C14 1.383(3) . ?
C14 F10 1.352(2) . ?
C15 C16 1.510(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.386(4) . ?
C16 C21 1.388(4) . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.389(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C27 1.521(4) . ?
C22 C23 1.524(4) . ?
C22 H22 1.0000 . ?
C23 C24 1.535(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.506(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.524(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.529(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.381(3) . ?
C28 C33 1.382(3) . ?
C29 F11 1.339(3) . ?
C29 C30 1.379(3) . ?
C30 F12 1.333(3) . ?
C30 C31 1.372(4) . ?
C31 F13 1.336(3) . ?
C31 C32 1.377(4) . ?
C32 F14 1.332(3) . ?
C32 C33 1.380(3) . ?
C33 F15 1.349(3) . ?
B11 N11 1.530(3) . ?
B11 O12 1.548(3) . ?
B11 C109 1.631(3) . ?
B11 C103 1.635(3) . ?
N11 C101 1.327(3) . ?
N11 C115 1.469(3) . ?
C101 O11 1.217(3) . ?
C101 N12 1.474(3) . ?
N12 C102 1.320(3) . ?
N12 C122 1.510(3) . ?
C102 O12 1.268(2) . ?
C102 C128 1.489(3) . ?
C103 C104 1.386(3) . ?
C103 C108 1.391(3) . ?
C104 F101 1.350(3) . ?
C104 C105 1.383(4) . ?
C105 F102 1.342(3) . ?
C105 C106 1.372(4) . ?
C106 F103 1.338(3) . ?
C106 C107 1.376(4) . ?
C107 F104 1.347(3) . ?
C107 C108 1.370(3) . ?
C108 F105 1.353(3) . ?
C109 C110 1.386(3) . ?
C109 C114 1.390(3) . ?
C110 F106 1.350(3) . ?
C110 C111 1.381(3) . ?
C111 F107 1.349(3) . ?
C111 C112 1.372(3) . ?
C112 F108 1.342(2) . ?
C112 C113 1.373(3) . ?
C113 F109 1.346(3) . ?
C113 C114 1.379(3) . ?
C114 F110 1.348(2) . ?
C115 C116 1.515(3) . ?
C115 H11A 0.9900 . ?
C115 H11B 0.9900 . ?
C116 C117 1.388(3) . ?
C116 C121 1.389(3) . ?
C117 C118 1.387(4) . ?
C117 H117 0.9500 . ?
C118 C119 1.380(4) . ?
C118 H118 0.9500 . ?
C119 C120 1.378(4) . ?
C119 H119 0.9500 . ?
C120 C121 1.391(3) . ?
C120 H120 0.9500 . ?
C121 H121 0.9500 . ?
C122 C127 1.518(3) . ?
C122 C123 1.524(3) . ?
C122 H122 1.0000 . ?
C123 C124 1.533(3) . ?
C123 H12C 0.9900 . ?
C123 H12D 0.9900 . ?
C124 C125 1.520(4) . ?
C124 H12G 0.9900 . ?
C124 H12H 0.9900 . ?
C125 C126 1.524(4) . ?
C125 H12E 0.9900 . ?
C125 H12F 0.9900 . ?
C126 C127 1.531(3) . ?
C126 H12I 0.9900 . ?
C126 H12J 0.9900 . ?
C127 H12A 0.9900 . ?
C127 H12B 0.9900 . ?
C128 C129 1.383(3) . ?
C128 C133 1.383(3) . ?
C129 F111 1.349(3) . ?
C129 C130 1.376(3) . ?
C130 F112 1.334(3) . ?
C130 C131 1.378(4) . ?
C131 F113 1.330(3) . ?
C131 C132 1.375(4) . ?
C132 F114 1.335(3) . ?
C132 C133 1.381(3) . ?
C133 F115 1.333(3) . ?

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
N1 B1 O2 105.08(16) . . ?
N1 B1 C3 110.77(18) . . ?
O2 B1 C3 107.14(17) . . ?
N1 B1 C9 114.30(18) . . ?
O2 B1 C9 102.87(17) . . ?
C3 B1 C9 115.52(18) . . ?
C1 N1 C15 115.78(18) . . ?
C1 N1 B1 123.13(18) . . ?
C15 N1 B1 120.38(17) . . ?
O1 C1 N1 128.6(2) . . ?
O1 C1 N2 117.33(19) . . ?
N1 C1 N2 114.03(18) . . ?
C2 N2 C1 119.82(18) . . ?
C2 N2 C22 121.30(18) . . ?
C1 N2 C22 118.39(17) . . ?
O2 C2 N2 123.13(19) . . ?
O2 C2 C28 115.88(18) . . ?
N2 C2 C28 120.89(18) . . ?
C2 O2 B1 118.79(16) . . ?
C4 C3 C8 114.3(2) . . ?
C4 C3 B1 123.0(2) . . ?
C8 C3 B1 122.4(2) . . ?
F1 C4 C5 116.4(2) . . ?
F1 C4 C3 120.3(2) . . ?
C5 C4 C3 123.3(2) . . ?
F2 C5 C6 120.2(2) . . ?
F2 C5 C4 120.2(3) . . ?
C6 C5 C4 119.5(2) . . ?
F3 C6 C7 120.4(3) . . ?
F3 C6 C5 119.9(3) . . ?
C7 C6 C5 119.7(2) . . ?
F4 C7 C6 120.4(2) . . ?
F4 C7 C8 120.4(3) . . ?
C6 C7 C8 119.2(2) . . ?
F5 C8 C7 116.1(2) . . ?
F5 C8 C3 119.8(2) . . ?
C7 C8 C3 124.0(2) . . ?
C10 C9 C14 113.9(2) . . ?
C10 C9 B1 119.47(19) . . ?
C14 C9 B1 126.43(19) . . ?
F6 C10 C11 117.04(19) . . ?
F6 C10 C9 118.9(2) . . ?
C11 C10 C9 124.1(2) . . ?
F7 C11 C12 119.3(2) . . ?
F7 C11 C10 121.2(2) . . ?
C12 C11 C10 119.5(2) . . ?
F8 C12 C13 120.8(2) . . ?
F8 C12 C11 120.0(2) . . ?
C13 C12 C11 119.2(2) . . ?
F9 C13 C12 119.8(2) . . ?
F9 C13 C14 120.5(2) . . ?
C12 C13 C14 119.7(2) . . ?
F10 C14 C13 115.62(19) . . ?
F10 C14 C9 120.8(2) . . ?
C13 C14 C9 123.6(2) . . ?
N1 C15 C16 114.10(19) . . ?
N1 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
N1 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C21 118.1(2) . . ?
C17 C16 C15 122.6(2) . . ?
C21 C16 C15 119.3(2) . . ?
C16 C17 C18 121.1(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 120.5(3) . . ?
C16 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
N2 C22 C27 110.38(19) . . ?
N2 C22 C23 113.3(2) . . ?
C27 C22 C23 113.6(2) . . ?
N2 C22 H22 106.3 . . ?
C27 C22 H22 106.3 . . ?
C23 C22 H22 106.3 . . ?
C22 C23 C24 107.8(3) . . ?
C22 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
C22 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.5 . . ?
C25 C24 C23 110.6(3) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 C26 110.8(2) . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 C27 110.8(3) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C22 C27 C26 109.4(2) . . ?
C22 C27 H27A 109.8 . . ?
C26 C27 H27A 109.8 . . ?
C22 C27 H27B 109.8 . . ?
C26 C27 H27B 109.8 . . ?
H27A C27 H27B 108.2 . . ?
C29 C28 C33 118.1(2) . . ?
C29 C28 C2 118.5(2) . . ?
C33 C28 C2 123.4(2) . . ?
F11 C29 C30 119.2(2) . . ?
F11 C29 C28 119.47(19) . . ?
C30 C29 C28 121.4(2) . . ?
F12 C30 C31 120.6(2) . . ?
F12 C30 C29 120.1(2) . . ?
C31 C30 C29 119.3(2) . . ?
F13 C31 C30 119.8(2) . . ?
F13 C31 C32 119.3(2) . . ?
C30 C31 C32 120.9(2) . . ?
F14 C32 C31 120.3(2) . . ?
F14 C32 C33 120.8(2) . . ?
C31 C32 C33 118.9(2) . . ?
F15 C33 C32 119.2(2) . . ?
F15 C33 C28 119.2(2) . . ?
C32 C33 C28 121.5(2) . . ?
N11 B11 O12 105.66(16) . . ?
N11 B11 C109 110.42(17) . . ?
O12 B11 C109 107.81(16) . . ?
N11 B11 C103 116.41(17) . . ?
O12 B11 C103 101.79(16) . . ?
C109 B11 C103 113.70(17) . . ?
C101 N11 C115 114.99(17) . . ?
C101 N11 B11 124.50(18) . . ?
C115 N11 B11 120.50(17) . . ?
O11 C101 N11 127.7(2) . . ?
O11 C101 N12 117.88(19) . . ?
N11 C101 N12 114.37(17) . . ?
C102 N12 C101 120.08(17) . . ?
C102 N12 C122 121.36(18) . . ?
C101 N12 C122 118.16(16) . . ?
O12 C102 N12 123.37(19) . . ?
O12 C102 C128 115.72(18) . . ?
N12 C102 C128 120.90(18) . . ?
C102 O12 B11 119.53(16) . . ?
C104 C103 C108 114.3(2) . . ?
C104 C103 B11 126.9(2) . . ?
C108 C103 B11 118.60(18) . . ?
F101 C104 C105 116.6(2) . . ?
F101 C104 C103 120.2(2) . . ?
C105 C104 C103 123.2(2) . . ?
F102 C105 C106 119.7(2) . . ?
F102 C105 C104 120.6(3) . . ?
C106 C105 C104 119.8(2) . . ?
F103 C106 C105 121.0(3) . . ?
F103 C106 C107 119.6(3) . . ?
C105 C106 C107 119.4(2) . . ?
F104 C107 C108 120.8(2) . . ?
F104 C107 C106 120.0(2) . . ?
C108 C107 C106 119.2(2) . . ?
F105 C108 C107 116.5(2) . . ?
F105 C108 C103 119.31(19) . . ?
C107 C108 C103 124.2(2) . . ?
C110 C109 C114 114.56(19) . . ?
C110 C109 B11 122.84(18) . . ?
C114 C109 B11 122.58(18) . . ?
F106 C110 C111 116.32(19) . . ?
F106 C110 C109 120.21(19) . . ?
C111 C110 C109 123.5(2) . . ?
F107 C111 C112 119.6(2) . . ?
F107 C111 C110 120.7(2) . . ?
C112 C111 C110 119.6(2) . . ?
F108 C112 C111 120.1(2) . . ?
F108 C112 C113 120.7(2) . . ?
C111 C112 C113 119.2(2) . . ?
F109 C113 C112 119.9(2) . . ?
F109 C113 C114 120.3(2) . . ?
C112 C113 C114 119.7(2) . . ?
F110 C114 C113 116.27(19) . . ?
F110 C114 C109 120.35(19) . . ?
C113 C114 C109 123.4(2) . . ?
N11 C115 C116 114.59(18) . . ?
N11 C115 H11A 108.6 . . ?
C116 C115 H11A 108.6 . . ?
N11 C115 H11B 108.6 . . ?
C116 C115 H11B 108.6 . . ?
H11A C115 H11B 107.6 . . ?
C117 C116 C121 118.5(2) . . ?
C117 C116 C115 118.6(2) . . ?
C121 C116 C115 122.9(2) . . ?
C118 C117 C116 120.9(2) . . ?
C118 C117 H117 119.6 . . ?
C116 C117 H117 119.6 . . ?
C119 C118 C117 120.2(2) . . ?
C119 C118 H118 119.9 . . ?
C117 C118 H118 119.9 . . ?
C120 C119 C118 119.6(2) . . ?
C120 C119 H119 120.2 . . ?
C118 C119 H119 120.2 . . ?
C119 C120 C121 120.5(2) . . ?
C119 C120 H120 119.8 . . ?
C121 C120 H120 119.8 . . ?
C116 C121 C120 120.4(2) . . ?
C116 C121 H121 119.8 . . ?
C120 C121 H121 119.8 . . ?
N12 C122 C127 111.54(18) . . ?
N12 C122 C123 111.25(18) . . ?
C127 C122 C123 113.82(18) . . ?
N12 C122 H122 106.6 . . ?
C127 C122 H122 106.6 . . ?
C123 C122 H122 106.6 . . ?
C122 C123 C124 108.9(2) . . ?
C122 C123 H12C 109.9 . . ?
C124 C123 H12C 109.9 . . ?
C122 C123 H12D 109.9 . . ?
C124 C123 H12D 109.9 . . ?
H12C C123 H12D 108.3 . . ?
C125 C124 C123 110.9(2) . . ?
C125 C124 H12G 109.5 . . ?
C123 C124 H12G 109.5 . . ?
C125 C124 H12H 109.5 . . ?
C123 C124 H12H 109.5 . . ?
H12G C124 H12H 108.0 . . ?
C124 C125 C126 111.3(2) . . ?
C124 C125 H12E 109.4 . . ?
C126 C125 H12E 109.4 . . ?
C124 C125 H12F 109.4 . . ?
C126 C125 H12F 109.4 . . ?
H12E C125 H12F 108.0 . . ?
C125 C126 C127 110.7(2) . . ?
C125 C126 H12I 109.5 . . ?
C127 C126 H12I 109.5 . . ?
C125 C126 H12J 109.5 . . ?
C127 C126 H12J 109.5 . . ?
H12I C126 H12J 108.1 . . ?
C122 C127 C126 109.4(2) . . ?
C122 C127 H12A 109.8 . . ?
C126 C127 H12A 109.8 . . ?
C122 C127 H12B 109.8 . . ?
C126 C127 H12B 109.8 . . ?
H12A C127 H12B 108.2 . . ?
C129 C128 C133 118.8(2) . . ?
C129 C128 C102 119.82(19) . . ?
C133 C128 C102 121.32(19) . . ?
F111 C129 C130 119.6(2) . . ?
F111 C129 C128 119.2(2) . . ?
C130 C129 C128 121.3(2) . . ?
F112 C130 C129 120.8(2) . . ?
F112 C130 C131 120.2(2) . . ?
C129 C130 C131 119.0(2) . . ?
F113 C131 C132 119.9(2) . . ?
F113 C131 C130 119.3(2) . . ?
C132 C131 C130 120.8(2) . . ?
F114 C132 C131 120.1(2) . . ?
F114 C132 C133 120.3(2) . . ?
C131 C132 C133 119.6(2) . . ?
F115 C133 C132 120.1(2) . . ?
F115 C133 C128 119.43(19) . . ?
C132 C133 C128 120.5(2) . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_MM433
_database_code_depnum_ccdc_archive 'CCDC 1907930'
loop_
_audit_author_name
_audit_author_address
'Jose Goicoechea'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2019-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        
;
 cyclo-[B(C6F5)2N(C6H4OMe)C(O)N(C6H11)C(C6F5)O]
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H18 B F15 N2 O3'
_chemical_formula_sum            'C33 H18 B F15 N2 O3'
_chemical_formula_weight         786.30

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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4749(2)
_cell_length_b                   12.27710(10)
_cell_length_c                   33.3387(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.7040(10)
_cell_angle_gamma                90
_cell_volume                     6320.68(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    26727
_cell_measurement_theta_min      3.7260
_cell_measurement_theta_max      76.1340

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             3152
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    1.487
_shelx_estimated_absorpt_T_min   0.755
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            66784
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         3.778
_diffrn_reflns_theta_max         76.265
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13136
_reflns_number_gt                11428
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0440P)²+2.2412P] 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         13136
_refine_ls_number_parameters     975
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_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
N1 N 0.53618(7) 0.20376(9) 0.14041(3) 0.0257(2) Uani 1 1 d . . . . .
C1 C 0.50810(8) 0.30670(11) 0.13963(4) 0.0283(3) Uani 1 1 d . . . . .
O1 O 0.44585(7) 0.34424(9) 0.15474(3) 0.0385(2) Uani 1 1 d . . . . .
N2 N 0.56477(7) 0.38242(9) 0.11893(3) 0.0277(2) Uani 1 1 d . . . . .
C2 C 0.64629(8) 0.35610(11) 0.11408(4) 0.0257(3) Uani 1 1 d . . . . .
O2 O 0.67503(6) 0.25934(7) 0.11585(3) 0.02613(18) Uani 1 1 d . . . . .
B1 B 0.61098(9) 0.16234(12) 0.11663(4) 0.0239(3) Uani 1 1 d . . . . .
C3 C 0.58787(8) 0.13892(10) 0.06872(4) 0.0239(2) Uani 1 1 d . . . . .
C4 C 0.65164(8) 0.09793(11) 0.04537(4) 0.0267(3) Uani 1 1 d . . . . .
C5 C 0.64059(9) 0.08013(11) 0.00451(4) 0.0292(3) Uani 1 1 d . . . . .
C6 C 0.56259(9) 0.10654(11) -0.01536(4) 0.0299(3) Uani 1 1 d . . . . .
C7 C 0.49746(9) 0.14846(11) 0.00599(4) 0.0303(3) Uani 1 1 d . . . . .
C8 C 0.51061(8) 0.16374(11) 0.04714(4) 0.0271(3) Uani 1 1 d . . . . .
C9 C 0.66368(8) 0.06690(11) 0.14163(4) 0.0238(2) Uani 1 1 d . . . . .
C10 C 0.71616(9) 0.09296(11) 0.17575(4) 0.0278(3) Uani 1 1 d . . . . .
C11 C 0.76613(9) 0.01785(12) 0.19757(4) 0.0305(3) Uani 1 1 d . . . . .
C12 C 0.76495(8) -0.08942(12) 0.18571(4) 0.0288(3) Uani 1 1 d . . . . .
C13 C 0.71107(9) -0.12083(11) 0.15321(4) 0.0280(3) Uani 1 1 d . . . . .
C14 C 0.66190(8) -0.04312(11) 0.13210(4) 0.0255(2) Uani 1 1 d . . . . .
C15 C 0.49056(8) 0.12833(11) 0.16469(4) 0.0271(3) Uani 1 1 d . . . . .
C16 C 0.50422(9) 0.13146(14) 0.20631(4) 0.0356(3) Uani 1 1 d . . . . .
H16 H 0.539862 0.186472 0.218736 0.043 Uiso 1 1 calc R U . . .
C17 C 0.46594(10) 0.05457(16) 0.22947(4) 0.0410(4) Uani 1 1 d . . . . .
H17 H 0.475416 0.056706 0.257898 0.049 Uiso 1 1 calc R U . . .
C18 C 0.41361(9) -0.02601(14) 0.21160(5) 0.0381(3) Uani 1 1 d . . . . .
O3 O 0.38008(8) -0.09912(12) 0.23749(4) 0.0536(3) Uani 1 1 d . . . . .
C21 C 0.32328(14) -0.18036(19) 0.22035(7) 0.0651(6) Uani 1 1 d . . . . .
H21A H 0.274249 -0.145266 0.205420 0.098 Uiso 1 1 calc R U . . .
H21B H 0.301907 -0.225659 0.241797 0.098 Uiso 1 1 calc R U . . .
H21C H 0.354611 -0.226057 0.202047 0.098 Uiso 1 1 calc R U . . .
C19 C 0.39857(10) -0.02865(13) 0.17029(5) 0.0375(3) Uani 1 1 d . . . . .
H19 H 0.362181 -0.082990 0.157914 0.045 Uiso 1 1 calc R U . . .
C20 C 0.43754(9) 0.04955(12) 0.14697(4) 0.0327(3) Uani 1 1 d . . . . .
H20 H 0.427342 0.048368 0.118569 0.039 Uiso 1 1 calc R U . . .
C22 C 0.53099(9) 0.49419(11) 0.10791(5) 0.0330(3) Uani 1 1 d . . . . .
H22 H 0.575237 0.529038 0.091493 0.040 Uiso 1 1 calc R U . . .
C23 C 0.52144(11) 0.56795(13) 0.14411(6) 0.0418(4) Uani 1 1 d . . . . .
H23A H 0.577662 0.574053 0.159888 0.050 Uiso 1 1 calc R U . . .
H23B H 0.478699 0.536424 0.161676 0.050 Uiso 1 1 calc R U . . .
C24 C 0.49127(12) 0.68083(14) 0.12963(7) 0.0554(5) Uani 1 1 d . . . . .
H24A H 0.482502 0.727913 0.153128 0.067 Uiso 1 1 calc R U . . .
H24B H 0.536475 0.714576 0.113987 0.067 Uiso 1 1 calc R U . . .
C25 C 0.40728(12) 0.67291(15) 0.10360(7) 0.0585(5) Uani 1 1 d . . . . .
H25A H 0.361158 0.643388 0.119742 0.070 Uiso 1 1 calc R U . . .
H25B H 0.389429 0.746534 0.094211 0.070 Uiso 1 1 calc R U . . .
C26 C 0.41807(12) 0.59969(16) 0.06758(7) 0.0561(5) Uani 1 1 d . . . . .
H26A H 0.461084 0.632220 0.050393 0.067 Uiso 1 1 calc R U . . .
H26B H 0.362204 0.594387 0.051466 0.067 Uiso 1 1 calc R U . . .
C27 C 0.44812(10) 0.48501(14) 0.08067(5) 0.0422(4) Uani 1 1 d . . . . .
H27A H 0.402442 0.448699 0.095275 0.051 Uiso 1 1 calc R U . . .
H27B H 0.459063 0.440633 0.056724 0.051 Uiso 1 1 calc R U . . .
C28 C 0.71363(8) 0.43980(11) 0.10760(4) 0.0286(3) Uani 1 1 d . . . . .
C29 C 0.75206(9) 0.49596(12) 0.14010(5) 0.0342(3) Uani 1 1 d . . . . .
C30 C 0.82008(10) 0.56679(12) 0.13543(6) 0.0422(4) Uani 1 1 d . . . . .
C31 C 0.85111(10) 0.57947(13) 0.09805(6) 0.0451(4) Uani 1 1 d . . . . .
C32 C 0.81511(10) 0.52283(13) 0.06558(6) 0.0410(4) Uani 1 1 d . . . . .
C33 C 0.74672(9) 0.45347(12) 0.07037(5) 0.0332(3) Uani 1 1 d . . . . .
F1 F 0.72996(5) 0.07253(8) 0.06288(2) 0.03507(19) Uani 1 1 d . . . . .
F2 F 0.70381(6) 0.03702(8) -0.01599(3) 0.0399(2) Uani 1 1 d . . . . .
F3 F 0.55036(6) 0.08930(8) -0.05496(2) 0.0416(2) Uani 1 1 d . . . . .
F4 F 0.42114(6) 0.17229(8) -0.01316(3) 0.0442(2) Uani 1 1 d . . . . .
F5 F 0.44258(5) 0.20428(8) 0.06561(3) 0.03656(19) Uani 1 1 d . . . . .
F6 F 0.71965(6) 0.19632(7) 0.18956(3) 0.0386(2) Uani 1 1 d . . . . .
F7 F 0.81450(6) 0.04787(8) 0.23063(3) 0.0443(2) Uani 1 1 d . . . . .
F8 F 0.81419(5) -0.16292(7) 0.20624(3) 0.03724(19) Uani 1 1 d . . . . .
F9 F 0.70639(6) -0.22627(7) 0.14290(3) 0.0387(2) Uani 1 1 d . . . . .
F10 F 0.61071(6) -0.07922(7) 0.10088(2) 0.03412(18) Uani 1 1 d . . . . .
F11 F 0.72424(6) 0.47881(9) 0.17671(3) 0.0465(2) Uani 1 1 d . . . . .
F12 F 0.85622(7) 0.62007(9) 0.16707(4) 0.0605(3) Uani 1 1 d . . . . .
F13 F 0.91718(7) 0.64684(9) 0.09316(5) 0.0677(4) Uani 1 1 d . . . . .
F14 F 0.84621(7) 0.53603(9) 0.02938(4) 0.0582(3) Uani 1 1 d . . . . .
F15 F 0.71040(6) 0.39970(8) 0.03858(3) 0.0442(2) Uani 1 1 d . . . . .
N101 N 0.03352(7) 0.25077(10) 0.08905(3) 0.0265(2) Uani 1 1 d . . . . .
C101 C 0.00548(8) 0.30184(11) 0.12107(4) 0.0280(3) Uani 1 1 d . . . . .
O101 O -0.05846(7) 0.35732(9) 0.12325(3) 0.0382(2) Uani 1 1 d . . . . .
N102 N 0.06422(7) 0.29083(9) 0.15775(3) 0.0271(2) Uani 1 1 d . . . . .
C102 C 0.14632(8) 0.26448(11) 0.15487(4) 0.0262(3) Uani 1 1 d . . . . .
O102 O 0.17572(6) 0.22173(8) 0.12399(3) 0.0298(2) Uani 1 1 d . . . . .
B101 B 0.11224(9) 0.17393(13) 0.09080(4) 0.0271(3) Uani 1 1 d . . . . .
C103 C 0.15866(8) 0.18067(12) 0.04876(4) 0.0287(3) Uani 1 1 d . . . . .
C104 C 0.13042(9) 0.11659(12) 0.01628(4) 0.0325(3) Uani 1 1 d . . . . .
C105 C 0.15923(11) 0.12890(14) -0.02180(4) 0.0389(3) Uani 1 1 d . . . . .
C106 C 0.22102(11) 0.20591(15) -0.02817(5) 0.0423(4) Uani 1 1 d . . . . .
C107 C 0.25230(10) 0.27098(14) 0.00304(5) 0.0398(3) Uani 1 1 d . . . . .
C108 C 0.22027(9) 0.25815(13) 0.04051(4) 0.0336(3) Uani 1 1 d . . . . .
C109 C 0.09567(9) 0.05030(12) 0.10689(4) 0.0285(3) Uani 1 1 d . . . . .
C110 C 0.01976(9) 0.00936(12) 0.12102(4) 0.0310(3) Uani 1 1 d . . . . .
C111 C 0.01135(10) -0.09591(13) 0.13502(5) 0.0371(3) Uani 1 1 d . . . . .
C112 C 0.08149(11) -0.16516(13) 0.13621(5) 0.0380(3) Uani 1 1 d . . . . .
C113 C 0.15912(10) -0.12806(13) 0.12334(4) 0.0357(3) Uani 1 1 d . . . . .
C114 C 0.16438(9) -0.02333(12) 0.10908(4) 0.0313(3) Uani 1 1 d . . . . .
C115 C -0.01795(8) 0.26830(11) 0.05169(4) 0.0272(3) Uani 1 1 d . . . . .
C116 C -0.09132(11) 0.20734(15) 0.04220(5) 0.0468(4) Uani 1 1 d . . . . .
H116 H -0.109397 0.153579 0.060365 0.056 Uiso 1 1 calc R U . . .
C117 C -0.13835(13) 0.22488(16) 0.00616(6) 0.0568(5) Uani 1 1 d . . . . .
H117 H -0.188710 0.182607 -0.000400 0.068 Uiso 1 1 calc R U . . .
C118 C -0.11316(11) 0.30294(13) -0.02044(5) 0.0392(3) Uani 1 1 d . . . . .
O103 O -0.16502(10) 0.31448(11) -0.05506(4) 0.0576(4) Uani 1 1 d . . . . .
C121 C -0.15495(13) 0.40965(16) -0.07799(5) 0.0527(5) Uani 1 1 d . . . . .
H12K H -0.163313 0.473837 -0.061196 0.079 Uiso 1 1 calc R U . . .
H12L H -0.197934 0.410038 -0.100901 0.079 Uiso 1 1 calc R U . . .
H12M H -0.096613 0.411202 -0.087791 0.079 Uiso 1 1 calc R U . . .
C119 C -0.03946(10) 0.36334(13) -0.01126(5) 0.0373(3) Uani 1 1 d . . . . .
H119 H -0.020994 0.416505 -0.029558 0.045 Uiso 1 1 calc R U . . .
C120 C 0.00753(9) 0.34553(12) 0.02509(5) 0.0344(3) Uani 1 1 d . . . . .
H120 H 0.058079 0.387454 0.031639 0.041 Uiso 1 1 calc R U . . .
C122 C 0.03091(9) 0.32269(12) 0.19747(4) 0.0287(3) Uani 1 1 d . . . . .
H122 H 0.076736 0.301704 0.218582 0.034 Uiso 1 1 calc R U . . .
C123 C -0.04945(9) 0.25643(12) 0.20571(4) 0.0327(3) Uani 1 1 d . . . . .
H12A H -0.036862 0.177685 0.203467 0.039 Uiso 1 1 calc R U . . .
H12B H -0.097322 0.274824 0.185726 0.039 Uiso 1 1 calc R U . . .
C124 C -0.07589(10) 0.28256(13) 0.24806(5) 0.0380(3) Uani 1 1 d . . . . .
H12C H -0.128738 0.241050 0.253482 0.046 Uiso 1 1 calc R U . . .
H12D H -0.029130 0.260039 0.268010 0.046 Uiso 1 1 calc R U . . .
C125 C -0.09313(10) 0.40364(13) 0.25244(5) 0.0372(3) Uani 1 1 d . . . . .
H12E H -0.108921 0.419104 0.280181 0.045 Uiso 1 1 calc R U . . .
H12F H -0.142521 0.425079 0.233757 0.045 Uiso 1 1 calc R U . . .
C126 C -0.01365(10) 0.47034(13) 0.24340(5) 0.0394(3) Uani 1 1 d . . . . .
H12G H 0.033712 0.454671 0.263986 0.047 Uiso 1 1 calc R U . . .
H12H H -0.027718 0.548818 0.244985 0.047 Uiso 1 1 calc R U . . .
C127 C 0.01723(10) 0.44493(12) 0.20171(5) 0.0358(3) Uani 1 1 d . . . . .
H12I H -0.026435 0.470313 0.180767 0.043 Uiso 1 1 calc R U . . .
H12J H 0.072188 0.483788 0.197966 0.043 Uiso 1 1 calc R U . . .
C128 C 0.21359(8) 0.28544(11) 0.18800(4) 0.0259(3) Uani 1 1 d . . . . .
C129 C 0.25800(9) 0.38298(12) 0.18966(4) 0.0297(3) Uani 1 1 d . . . . .
C130 C 0.32556(9) 0.40073(13) 0.21789(4) 0.0340(3) Uani 1 1 d . . . . .
C131 C 0.34919(9) 0.31972(14) 0.24485(4) 0.0353(3) Uani 1 1 d . . . . .
C132 C 0.30493(9) 0.22256(13) 0.24432(4) 0.0340(3) Uani 1 1 d . . . . .
C133 C 0.23836(9) 0.20514(12) 0.21543(4) 0.0302(3) Uani 1 1 d . . . . .
F101 F 0.07030(6) 0.03978(8) 0.02109(3) 0.0445(2) Uani 1 1 d . . . . .
F102 F 0.12691(7) 0.06746(9) -0.05240(3) 0.0538(3) Uani 1 1 d . . . . .
F103 F 0.25037(8) 0.21941(10) -0.06483(3) 0.0609(3) Uani 1 1 d . . . . .
F104 F 0.31064(7) 0.34886(9) -0.00326(4) 0.0559(3) Uani 1 1 d . . . . .
F105 F 0.24996(6) 0.32966(8) 0.06883(3) 0.0463(2) Uani 1 1 d . . . . .
F106 F -0.05140(5) 0.07257(7) 0.12256(3) 0.03866(19) Uani 1 1 d . . . . .
F107 F -0.06388(7) -0.13056(9) 0.14814(3) 0.0521(3) Uani 1 1 d . . . . .
F108 F 0.07491(8) -0.26643(8) 0.15070(3) 0.0529(3) Uani 1 1 d . . . . .
F109 F 0.22863(6) -0.19353(8) 0.12571(3) 0.0457(2) Uani 1 1 d . . . . .
F110 F 0.24206(5) 0.00865(8) 0.09700(3) 0.0396(2) Uani 1 1 d . . . . .
F111 F 0.23612(7) 0.46147(8) 0.16311(3) 0.0452(2) Uani 1 1 d . . . . .
F112 F 0.36686(7) 0.49609(9) 0.21896(3) 0.0521(3) Uani 1 1 d . . . . .
F113 F 0.41391(6) 0.33587(10) 0.27259(3) 0.0515(3) Uani 1 1 d . . . . .
F114 F 0.32368(7) 0.14798(9) 0.27253(3) 0.0506(2) Uani 1 1 d . . . . .
F115 F 0.19492(6) 0.11038(7) 0.21480(3) 0.0442(2) Uani 1 1 d . . . . .


_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
N1 C1 1.3361(18) . ?
N1 C15 1.4440(17) . ?
N1 B1 1.5315(17) . ?
C1 O1 1.2070(17) . ?
C1 N2 1.4792(18) . ?
N2 C2 1.3223(17) . ?
N2 C22 1.5053(17) . ?
C2 O2 1.2685(16) . ?
C2 C28 1.4892(18) . ?
O2 B1 1.5507(16) . ?
B1 C9 1.6264(19) . ?
B1 C3 1.6394(19) . ?
C3 C8 1.3888(18) . ?
C3 C4 1.3900(18) . ?
C4 F1 1.3473(15) . ?
C4 C5 1.3793(19) . ?
C5 F2 1.3382(16) . ?
C5 C6 1.3776(19) . ?
C6 F3 1.3383(15) . ?
C6 C7 1.371(2) . ?
C7 F4 1.3381(15) . ?
C7 C8 1.3867(19) . ?
C8 F5 1.3488(15) . ?
C9 C14 1.3874(18) . ?
C9 C10 1.3915(18) . ?
C10 F6 1.3498(16) . ?
C10 C11 1.3801(19) . ?
C11 F7 1.3433(15) . ?
C11 C12 1.375(2) . ?
C12 F8 1.3402(15) . ?
C12 C13 1.3789(19) . ?
C13 F9 1.3401(16) . ?
C13 C14 1.3839(18) . ?
C14 F10 1.3420(15) . ?
C15 C20 1.377(2) . ?
C15 C16 1.3905(19) . ?
C16 C17 1.377(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 O3 1.3704(18) . ?
C18 C19 1.382(2) . ?
O3 C21 1.424(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C19 C20 1.397(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.524(2) . ?
C22 C27 1.527(2) . ?
C22 H22 1.0000 . ?
C23 C24 1.530(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.519(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.518(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.537(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C33 1.383(2) . ?
C28 C29 1.386(2) . ?
C29 F11 1.3367(19) . ?
C29 C30 1.382(2) . ?
C30 F12 1.3332(19) . ?
C30 C31 1.373(3) . ?
C31 F13 1.3333(18) . ?
C31 C32 1.374(3) . ?
C32 F14 1.338(2) . ?
C32 C33 1.376(2) . ?
C33 F15 1.3409(18) . ?
N101 C101 1.3345(18) . ?
N101 C115 1.4505(16) . ?
N101 B101 1.5390(18) . ?
C101 O101 1.2072(17) . ?
C101 N102 1.4820(16) . ?
N102 C102 1.3205(17) . ?
N102 C122 1.5035(17) . ?
C102 O102 1.2660(16) . ?
C102 C128 1.4905(17) . ?
O102 B101 1.5470(16) . ?
B101 C103 1.618(2) . ?
B101 C109 1.636(2) . ?
C103 C104 1.386(2) . ?
C103 C108 1.387(2) . ?
C104 F101 1.3415(18) . ?
C104 C105 1.381(2) . ?
C105 F102 1.3392(18) . ?
C105 C106 1.371(3) . ?
C106 F103 1.3413(18) . ?
C106 C107 1.375(3) . ?
C107 F104 1.3408(19) . ?
C107 C108 1.382(2) . ?
C108 F105 1.3482(18) . ?
C109 C110 1.388(2) . ?
C109 C114 1.3939(19) . ?
C110 F106 1.3508(16) . ?
C110 C111 1.383(2) . ?
C111 F107 1.3392(18) . ?
C111 C112 1.377(2) . ?
C112 F108 1.3400(18) . ?
C112 C113 1.379(2) . ?
C113 F109 1.3411(17) . ?
C113 C114 1.375(2) . ?
C114 F110 1.3506(17) . ?
C115 C120 1.374(2) . ?
C115 C116 1.379(2) . ?
C116 C117 1.381(2) . ?
C116 H116 0.9500 . ?
C117 C118 1.379(2) . ?
C117 H117 0.9500 . ?
C118 O103 1.3699(17) . ?
C118 C119 1.378(2) . ?
O103 C121 1.410(2) . ?
C121 H12K 0.9800 . ?
C121 H12L 0.9800 . ?
C121 H12M 0.9800 . ?
C119 C120 1.389(2) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C122 C127 1.524(2) . ?
C122 C123 1.526(2) . ?
C122 H122 1.0000 . ?
C123 C124 1.529(2) . ?
C123 H12A 0.9900 . ?
C123 H12B 0.9900 . ?
C124 C125 1.519(2) . ?
C124 H12C 0.9900 . ?
C124 H12D 0.9900 . ?
C125 C126 1.524(2) . ?
C125 H12E 0.9900 . ?
C125 H12F 0.9900 . ?
C126 C127 1.531(2) . ?
C126 H12G 0.9900 . ?
C126 H12H 0.9900 . ?
C127 H12I 0.9900 . ?
C127 H12J 0.9900 . ?
C128 C129 1.380(2) . ?
C128 C133 1.3818(19) . ?
C129 F111 1.3371(16) . ?
C129 C130 1.3781(19) . ?
C130 F112 1.3332(18) . ?
C130 C131 1.374(2) . ?
C131 F113 1.3333(15) . ?
C131 C132 1.375(2) . ?
C132 F114 1.3311(17) . ?
C132 C133 1.381(2) . ?
C133 F115 1.3432(17) . ?

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
C1 N1 C15 116.58(11) . . ?
C1 N1 B1 124.03(11) . . ?
C15 N1 B1 119.37(11) . . ?
O1 C1 N1 128.34(13) . . ?
O1 C1 N2 117.90(12) . . ?
N1 C1 N2 113.69(11) . . ?
C2 N2 C1 120.16(11) . . ?
C2 N2 C22 120.80(11) . . ?
C1 N2 C22 118.67(11) . . ?
O2 C2 N2 123.89(12) . . ?
O2 C2 C28 113.99(11) . . ?
N2 C2 C28 122.08(12) . . ?
C2 O2 B1 119.83(10) . . ?
N1 B1 O2 105.01(10) . . ?
N1 B1 C9 110.16(11) . . ?
O2 B1 C9 105.18(10) . . ?
N1 B1 C3 115.98(10) . . ?
O2 B1 C3 102.58(10) . . ?
C9 B1 C3 116.33(11) . . ?
C8 C3 C4 114.07(12) . . ?
C8 C3 B1 126.33(12) . . ?
C4 C3 B1 119.41(11) . . ?
F1 C4 C5 116.22(12) . . ?
F1 C4 C3 119.50(11) . . ?
C5 C4 C3 124.28(12) . . ?
F2 C5 C6 119.62(12) . . ?
F2 C5 C4 121.27(12) . . ?
C6 C5 C4 119.11(13) . . ?
F3 C6 C7 120.63(12) . . ?
F3 C6 C5 120.06(13) . . ?
C7 C6 C5 119.30(12) . . ?
F4 C7 C6 119.35(12) . . ?
F4 C7 C8 120.74(13) . . ?
C6 C7 C8 119.90(12) . . ?
F5 C8 C7 115.64(11) . . ?
F5 C8 C3 121.04(12) . . ?
C7 C8 C3 123.32(13) . . ?
C14 C9 C10 114.39(12) . . ?
C14 C9 B1 125.60(11) . . ?
C10 C9 B1 120.01(12) . . ?
F6 C10 C11 116.08(12) . . ?
F6 C10 C9 120.23(12) . . ?
C11 C10 C9 123.69(13) . . ?
F7 C11 C12 119.68(12) . . ?
F7 C11 C10 120.84(13) . . ?
C12 C11 C10 119.46(12) . . ?
F8 C12 C11 120.10(12) . . ?
F8 C12 C13 120.54(13) . . ?
C11 C12 C13 119.35(12) . . ?
F9 C13 C12 119.45(12) . . ?
F9 C13 C14 121.11(12) . . ?
C12 C13 C14 119.43(13) . . ?
F10 C14 C13 116.38(12) . . ?
F10 C14 C9 120.08(11) . . ?
C13 C14 C9 123.54(12) . . ?
C20 C15 C16 119.71(13) . . ?
C20 C15 N1 120.63(12) . . ?
C16 C15 N1 119.56(13) . . ?
C17 C16 C15 119.82(15) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.52(14) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
O3 C18 C19 124.47(16) . . ?
O3 C18 C17 115.51(14) . . ?
C19 C18 C17 120.02(14) . . ?
C18 O3 C21 117.06(14) . . ?
O3 C21 H21A 109.5 . . ?
O3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
O3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C19 C20 119.18(15) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C15 C20 C19 120.73(13) . . ?
C15 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
N2 C22 C23 113.49(13) . . ?
N2 C22 C27 110.05(12) . . ?
C23 C22 C27 113.22(13) . . ?
N2 C22 H22 106.5 . . ?
C23 C22 H22 106.5 . . ?
C27 C22 H22 106.5 . . ?
C22 C23 C24 109.36(15) . . ?
C22 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 . . ?
H23A C23 H23B 108.3 . . ?
C25 C24 C23 110.78(15) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C26 C25 C24 110.87(15) . . ?
C26 C25 H25A 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
C25 C26 C27 111.38(16) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C22 C27 C26 109.17(14) . . ?
C22 C27 H27A 109.8 . . ?
C26 C27 H27A 109.8 . . ?
C22 C27 H27B 109.8 . . ?
C26 C27 H27B 109.8 . . ?
H27A C27 H27B 108.3 . . ?
C33 C28 C29 118.45(13) . . ?
C33 C28 C2 121.12(12) . . ?
C29 C28 C2 119.93(13) . . ?
F11 C29 C30 119.65(14) . . ?
F11 C29 C28 119.23(13) . . ?
C30 C29 C28 121.10(15) . . ?
F12 C30 C31 120.61(15) . . ?
F12 C30 C29 120.21(17) . . ?
C31 C30 C29 119.16(15) . . ?
F13 C31 C30 119.82(17) . . ?
F13 C31 C32 119.52(18) . . ?
C30 C31 C32 120.66(14) . . ?
F14 C32 C31 119.88(15) . . ?
F14 C32 C33 120.26(16) . . ?
C31 C32 C33 119.85(16) . . ?
F15 C33 C32 119.96(14) . . ?
F15 C33 C28 119.28(13) . . ?
C32 C33 C28 120.75(15) . . ?
C101 N101 C115 115.36(11) . . ?
C101 N101 B101 123.72(11) . . ?
C115 N101 B101 120.86(11) . . ?
O101 C101 N101 128.55(12) . . ?
O101 C101 N102 117.61(12) . . ?
N101 C101 N102 113.79(11) . . ?
C102 N102 C101 120.27(11) . . ?
C102 N102 C122 120.93(11) . . ?
C101 N102 C122 118.43(10) . . ?
O102 C102 N102 123.96(12) . . ?
O102 C102 C128 113.81(11) . . ?
N102 C102 C128 122.21(12) . . ?
C102 O102 B101 119.60(10) . . ?
N101 B101 O102 105.02(10) . . ?
N101 B101 C103 109.29(11) . . ?
O102 B101 C103 107.66(10) . . ?
N101 B101 C109 116.16(11) . . ?
O102 B101 C109 102.90(10) . . ?
C103 B101 C109 114.80(11) . . ?
C104 C103 C108 114.87(13) . . ?
C104 C103 B101 120.83(12) . . ?
C108 C103 B101 123.80(12) . . ?
F101 C104 C105 117.03(13) . . ?
F101 C104 C103 119.45(13) . . ?
C105 C104 C103 123.49(15) . . ?
F102 C105 C106 120.02(14) . . ?
F102 C105 C104 120.78(16) . . ?
C106 C105 C104 119.20(15) . . ?
F103 C106 C105 120.46(16) . . ?
F103 C106 C107 119.63(17) . . ?
C105 C106 C107 119.90(14) . . ?
F104 C107 C106 120.23(15) . . ?
F104 C107 C108 120.48(16) . . ?
C106 C107 C108 119.24(15) . . ?
F105 C108 C107 115.65(14) . . ?
F105 C108 C103 121.02(13) . . ?
C107 C108 C103 123.27(14) . . ?
C110 C109 C114 114.01(13) . . ?
C110 C109 B101 126.98(12) . . ?
C114 C109 B101 118.93(12) . . ?
F106 C110 C111 115.42(13) . . ?
F106 C110 C109 120.99(13) . . ?
C111 C110 C109 123.58(13) . . ?
F107 C111 C112 119.64(14) . . ?
F107 C111 C110 120.65(14) . . ?
C112 C111 C110 119.69(14) . . ?
F108 C112 C111 120.33(15) . . ?
F108 C112 C113 120.45(14) . . ?
C111 C112 C113 119.20(14) . . ?
F109 C113 C114 121.05(14) . . ?
F109 C113 C112 119.68(14) . . ?
C114 C113 C112 119.26(14) . . ?
F110 C114 C113 116.65(13) . . ?
F110 C114 C109 119.12(13) . . ?
C113 C114 C109 124.23(14) . . ?
C120 C115 C116 119.53(13) . . ?
C120 C115 N101 119.49(12) . . ?
C116 C115 N101 120.97(13) . . ?
C115 C116 C117 119.65(15) . . ?
C115 C116 H116 120.2 . . ?
C117 C116 H116 120.2 . . ?
C118 C117 C116 120.86(15) . . ?
C118 C117 H117 119.6 . . ?
C116 C117 H117 119.6 . . ?
O103 C118 C119 124.26(15) . . ?
O103 C118 C117 116.05(14) . . ?
C119 C118 C117 119.70(14) . . ?
C118 O103 C121 117.59(13) . . ?
O103 C121 H12K 109.5 . . ?
O103 C121 H12L 109.5 . . ?
H12K C121 H12L 109.5 . . ?
O103 C121 H12M 109.5 . . ?
H12K C121 H12M 109.5 . . ?
H12L C121 H12M 109.5 . . ?
C118 C119 C120 119.21(14) . . ?
C118 C119 H119 120.4 . . ?
C120 C119 H119 120.4 . . ?
C115 C120 C119 121.05(13) . . ?
C115 C120 H120 119.5 . . ?
C119 C120 H120 119.5 . . ?
N102 C122 C127 113.30(12) . . ?
N102 C122 C123 110.47(11) . . ?
C127 C122 C123 112.87(12) . . ?
N102 C122 H122 106.6 . . ?
C127 C122 H122 106.6 . . ?
C123 C122 H122 106.6 . . ?
C122 C123 C124 108.93(12) . . ?
C122 C123 H12A 109.9 . . ?
C124 C123 H12A 109.9 . . ?
C122 C123 H12B 109.9 . . ?
C124 C123 H12B 109.9 . . ?
H12A C123 H12B 108.3 . . ?
C125 C124 C123 110.68(13) . . ?
C125 C124 H12C 109.5 . . ?
C123 C124 H12C 109.5 . . ?
C125 C124 H12D 109.5 . . ?
C123 C124 H12D 109.5 . . ?
H12C C124 H12D 108.1 . . ?
C124 C125 C126 110.97(13) . . ?
C124 C125 H12E 109.4 . . ?
C126 C125 H12E 109.4 . . ?
C124 C125 H12F 109.4 . . ?
C126 C125 H12F 109.4 . . ?
H12E C125 H12F 108.0 . . ?
C125 C126 C127 111.93(12) . . ?
C125 C126 H12G 109.2 . . ?
C127 C126 H12G 109.2 . . ?
C125 C126 H12H 109.2 . . ?
C127 C126 H12H 109.2 . . ?
H12G C126 H12H 107.9 . . ?
C122 C127 C126 109.77(13) . . ?
C122 C127 H12I 109.7 . . ?
C126 C127 H12I 109.7 . . ?
C122 C127 H12J 109.7 . . ?
C126 C127 H12J 109.7 . . ?
H12I C127 H12J 108.2 . . ?
C129 C128 C133 118.46(12) . . ?
C129 C128 C102 120.11(12) . . ?
C133 C128 C102 121.18(12) . . ?
F111 C129 C130 119.11(13) . . ?
F111 C129 C128 119.66(12) . . ?
C130 C129 C128 121.22(13) . . ?
F112 C130 C131 120.74(13) . . ?
F112 C130 C129 119.89(14) . . ?
C131 C130 C129 119.37(14) . . ?
F113 C131 C130 120.15(15) . . ?
F113 C131 C132 119.29(14) . . ?
C130 C131 C132 120.54(13) . . ?
F114 C132 C131 120.13(13) . . ?
F114 C132 C133 120.33(14) . . ?
C131 C132 C133 119.47(13) . . ?
F115 C133 C132 119.68(13) . . ?
F115 C133 C128 119.37(12) . . ?
C132 C133 C128 120.90(13) . . ?

_refine_diff_density_max         0.279
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.039

