# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
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data_p21n
_database_code_depnum_ccdc_archive 'CCDC 1823243'
_audit_update_record             
;
2018-02-10 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_audit_creation_date             2017-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H36 B F15 N3 O, C5 H12'
_chemical_formula_sum            'C50 H48 B F15 N3 O'
_chemical_formula_weight         1002.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.812(3)
_cell_length_b                   20.438(4)
_cell_length_c                   15.737(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.18(3)
_cell_angle_gamma                90
_cell_volume                     4751.4(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    53024
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.092
_cell_measurement_theta_min      1.611
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2068
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34273
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.092
_diffrn_reflns_theta_min         1.611
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  PAL-2D
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10155
_reflns_number_total             12560
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         12560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1071P)²+1.6145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1788
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C012(H012), C017(H017), C01A(H01A), C01G(H01I)
2.b Secondary CH2 refined with riding coordinates:
 C01Q(H0AA,H), C01S(H1AA,HA), C01T(H2AA,HB)
2.c Aromatic/amide H refined with riding coordinates:
 C00O(H00O), C00R(H00R), C00U(H00U), C014(H014), C01E(H01E), C01H(H01J),
 C01M(H01N), C01X(H01)
2.d Idealised Me refined as rotating group:
 C01D(H01B,H01C,H01D), C01F(H01F,H01G,H01H), C01L(H01K,H01L,H01M), C01N(H01O,
 H01P,H01Q), C01O(H01R,H01S,H01T), C01R(H01U,H01V,H01W), C01U(H01X,H01Y,HC),
 C01V(H01Z,HD,HE), C01W(H3AA,HF,HG), C01Y(H4AA,HH,HI)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F001 F 0.94083(6) 0.21489(5) 0.61897(7) 0.0278(2) Uani 1 1 d . . . . .
F002 F 0.71081(7) 0.21387(5) 0.55917(6) 0.0264(2) Uani 1 1 d . . . . .
F003 F 0.80130(7) 0.46659(5) 0.50223(7) 0.0304(2) Uani 1 1 d . . . . .
F004 F 0.84389(7) 0.41388(5) 0.65477(7) 0.0262(2) Uani 1 1 d . . . . .
F005 F 0.91987(7) 0.37905(6) 0.82957(7) 0.0291(2) Uani 1 1 d . . . . .
F006 F 0.84646(7) 0.26251(6) 0.89076(6) 0.0303(2) Uani 1 1 d . . . . .
F007 F 0.71123(7) 0.39395(6) 0.37665(7) 0.0333(2) Uani 1 1 d . . . . .
O008 O 0.79797(6) 0.20949(5) 0.71620(7) 0.0182(2) Uani 1 1 d . . . . .
F009 F 0.66734(7) 0.26786(6) 0.40882(7) 0.0333(2) Uani 1 1 d . . . . .
F00A F 0.63999(7) 0.36861(6) 0.69212(7) 0.0343(3) Uani 1 1 d . . . . .
F00B F 1.12124(7) 0.21997(7) 0.64256(9) 0.0402(3) Uani 1 1 d . . . . .
F00C F 1.20224(7) 0.30291(7) 0.75974(9) 0.0424(3) Uani 1 1 d . . . . .
F00D F 1.09785(8) 0.38156(7) 0.85336(8) 0.0413(3) Uani 1 1 d . . . . .
F00E F 0.74920(8) 0.30157(7) 1.01727(7) 0.0404(3) Uani 1 1 d . . . . .
F00F F 0.59357(9) 0.37031(8) 0.98258(9) 0.0478(3) Uani 1 1 d . . . . .
F00G F 0.54213(8) 0.40386(7) 0.81895(10) 0.0479(3) Uani 1 1 d . . . . .
N00H N 0.75619(8) 0.07624(6) 0.71350(8) 0.0182(2) Uani 1 1 d . . . . .
N00I N 0.71368(8) 0.19260(7) 0.73399(8) 0.0184(2) Uani 1 1 d . . . . .
N00J N 0.62022(8) 0.10207(7) 0.74884(8) 0.0183(2) Uani 1 1 d . . . . .
C00K C 0.70222(9) 0.12763(7) 0.73179(9) 0.0170(3) Uani 1 1 d . . . . .
C00L C 0.78073(9) 0.31106(8) 0.61527(9) 0.0186(3) Uani 1 1 d . . . . .
C00M C 0.97691(10) 0.25547(8) 0.67958(10) 0.0225(3) Uani 1 1 d . . . . .
C00N C 0.92043(9) 0.29295(8) 0.72709(9) 0.0194(3) Uani 1 1 d . . . . .
C00O C 0.62253(10) 0.03557(8) 0.73991(10) 0.0225(3) Uani 1 1 d . . . . .
H00O H 0.5741 0.0061 0.7474 0.027 Uiso 1 1 calc R . . . .
C00P C 0.80138(10) 0.37522(8) 0.59461(10) 0.0204(3) Uani 1 1 d . . . . .
C00Q C 0.86610(10) 0.06784(8) 0.60597(10) 0.0207(3) Uani 1 1 d . . . . .
C00R C 0.95620(10) 0.05975(9) 0.58720(11) 0.0246(3) Uani 1 1 d . . . . .
H00R H 0.9700 0.0525 0.5299 0.030 Uiso 1 1 calc R . . . .
C00S C 1.07080(10) 0.25775(9) 0.68976(12) 0.0278(3) Uani 1 1 d . . . . .
C00T C 0.73563(10) 0.27655(8) 0.54909(10) 0.0208(3) Uani 1 1 d . . . . .
C00U C 0.70678(10) 0.01938(8) 0.71843(11) 0.0229(3) Uani 1 1 d . . . . .
H00U H 0.7280 -0.0236 0.7085 0.028 Uiso 1 1 calc R . . . .
C00V C 0.77317(10) 0.29993(9) 0.87004(10) 0.0241(3) Uani 1 1 d . . . . .
C00W C 0.96563(10) 0.33629(8) 0.78314(10) 0.0229(3) Uani 1 1 d . . . . .
C00X C 0.54254(9) 0.14065(8) 0.76980(10) 0.0198(3) Uani 1 1 d . . . . .
C00Y C 0.84986(9) 0.07595(8) 0.69146(9) 0.0189(3) Uani 1 1 d . . . . .
C00Z C 1.11184(10) 0.30020(10) 0.74877(12) 0.0302(4) Uani 1 1 d . . . . .
C010 C 0.75124(9) 0.31557(8) 0.78518(10) 0.0198(3) Uani 1 1 d . . . . .
C011 C 0.71175(10) 0.30362(9) 0.46973(10) 0.0240(3) Uani 1 1 d . . . . .
C012 C 0.89760(10) 0.09019(9) 0.84974(10) 0.0244(3) Uani 1 1 d . . . . .
H012 H 0.8390 0.1145 0.8495 0.029 Uiso 1 1 calc R . . . .
C013 C 0.48903(10) 0.16820(9) 0.70217(11) 0.0245(3) Uani 1 1 d . . . . .
C014 C 1.00709(10) 0.07300(9) 0.73479(11) 0.0254(3) Uani 1 1 d . . . . .
H014 H 1.0557 0.0758 0.7775 0.031 Uiso 1 1 calc R . . . .
C015 C 0.73369(10) 0.36752(9) 0.45297(10) 0.0245(3) Uani 1 1 d . . . . .
C016 C 0.91818(10) 0.07993(8) 0.75776(10) 0.0212(3) Uani 1 1 d . . . . .
C017 C 0.79127(10) 0.07086(8) 0.53431(10) 0.0237(3) Uani 1 1 d . . . . .
H017 H 0.7375 0.0921 0.5575 0.028 Uiso 1 1 calc R . . . .
C018 C 1.05932(11) 0.33957(10) 0.79584(12) 0.0291(4) Uani 1 1 d . . . . .
C019 C 0.52516(10) 0.14643(8) 0.85570(10) 0.0224(3) Uani 1 1 d . . . . .
C01A C 0.58481(10) 0.11401(9) 0.92672(10) 0.0251(3) Uani 1 1 d . . . . .
H01A H 0.6120 0.0740 0.9024 0.030 Uiso 1 1 calc R . . . .
C01B C 0.67178(10) 0.35117(8) 0.77154(11) 0.0247(3) Uani 1 1 d . . . . .
C01C C 0.77922(10) 0.40411(8) 0.51644(10) 0.0229(3) Uani 1 1 d . . . . .
C01D C 0.53215(12) 0.09248(10) 1.00166(12) 0.0317(4) Uani 1 1 d . . . . .
H01B H 0.5105 0.1312 1.0309 0.048 Uiso 1 1 calc GR . . . .
H01C H 0.5718 0.0668 1.0415 0.048 Uiso 1 1 calc GR . . . .
H01D H 0.4804 0.0657 0.9807 0.048 Uiso 1 1 calc GR . . . .
C01E C 1.02552(10) 0.06220(9) 0.65101(11) 0.0269(3) Uani 1 1 d . . . . .
H01E H 1.0864 0.0564 0.6371 0.032 Uiso 1 1 calc R . . . .
C01F C 0.76217(14) 0.00260(10) 0.50235(13) 0.0348(4) Uani 1 1 d . . . . .
H01F H 0.8137 -0.0194 0.4790 0.052 Uiso 1 1 calc GR . . . .
H01G H 0.7127 0.0068 0.4578 0.052 Uiso 1 1 calc GR . . . .
H01H H 0.7415 -0.0231 0.5498 0.052 Uiso 1 1 calc GR . . . .
C01G C 0.50870(11) 0.15826(9) 0.60960(11) 0.0274(3) Uani 1 1 d . . . . .
H01I H 0.5732 0.1440 0.6086 0.033 Uiso 1 1 calc R . . . .
C01H C 0.41380(11) 0.20427(10) 0.72420(13) 0.0329(4) Uani 1 1 d . . . . .
H01J H 0.3746 0.2233 0.6805 0.039 Uiso 1 1 calc R . . . .
B01I B 0.81047(10) 0.28397(8) 0.71141(10) 0.0179(3) Uani 1 1 d . . . . .
C01J C 0.72323(11) 0.31829(10) 0.93666(11) 0.0294(3) Uani 1 1 d . . . . .
C01K C 0.64441(12) 0.35348(10) 0.91922(13) 0.0332(4) Uani 1 1 d . . . . .
C01L C 0.96968(12) 0.13152(11) 0.89931(12) 0.0335(4) Uani 1 1 d . . . . .
H01K H 1.0267 0.1071 0.9054 0.050 Uiso 1 1 calc GR . . . .
H01L H 0.9497 0.1416 0.9559 0.050 Uiso 1 1 calc GR . . . .
H01M H 0.9788 0.1724 0.8684 0.050 Uiso 1 1 calc GR . . . .
C01M C 0.45024(11) 0.18433(10) 0.87365(12) 0.0311(4) Uani 1 1 d . . . . .
H01N H 0.4367 0.1907 0.9311 0.037 Uiso 1 1 calc R . . . .
C01N C 0.49755(12) 0.22114(10) 0.55778(12) 0.0331(4) Uani 1 1 d . . . . .
H01O H 0.4336 0.2338 0.5525 0.050 Uiso 1 1 calc GR . . . .
H01P H 0.5187 0.2140 0.5009 0.050 Uiso 1 1 calc GR . . . .
H01Q H 0.5333 0.2561 0.5866 0.050 Uiso 1 1 calc GR . . . .
C01O C 0.66246(13) 0.15921(12) 0.95785(13) 0.0400(5) Uani 1 1 d . . . . .
H01R H 0.6979 0.1709 0.9099 0.060 Uiso 1 1 calc GR . . . .
H01S H 0.7015 0.1367 1.0015 0.060 Uiso 1 1 calc GR . . . .
H01T H 0.6378 0.1990 0.9822 0.060 Uiso 1 1 calc GR . . . .
C01P C 0.61866(11) 0.37006(10) 0.83643(13) 0.0317(4) Uani 1 1 d . . . . .
C01Q C 0.22298(12) 0.48629(10) 0.74528(12) 0.0328(4) Uani 1 1 d . . . . .
H0AA H 0.2632 0.5244 0.7573 0.039 Uiso 1 1 calc R . . . .
H H 0.2207 0.4610 0.7987 0.039 Uiso 1 1 calc R . . . .
C01R C 0.81951(12) 0.11293(10) 0.46001(11) 0.0300(3) Uani 1 1 d . . . . .
H01U H 0.8454 0.1542 0.4821 0.045 Uiso 1 1 calc GR . . . .
H01V H 0.7664 0.1221 0.4210 0.045 Uiso 1 1 calc GR . . . .
H01W H 0.8648 0.0894 0.4294 0.045 Uiso 1 1 calc GR . . . .
C01S C 0.35413(12) 0.41426(10) 0.70823(13) 0.0324(4) Uani 1 1 d . . . . .
H1AA H 0.3957 0.4498 0.7284 0.039 Uiso 1 1 calc R . . . .
HA H 0.3464 0.3846 0.7569 0.039 Uiso 1 1 calc R . . . .
C01T C 0.26284(13) 0.44355(10) 0.67863(12) 0.0310(4) Uani 1 1 d . . . . .
H2AA H 0.2698 0.4700 0.6268 0.037 Uiso 1 1 calc R . . . .
HB H 0.2200 0.4076 0.6630 0.037 Uiso 1 1 calc R . . . .
C01U C 0.88486(17) 0.02478(12) 0.89403(13) 0.0432(5) Uani 1 1 d . . . . .
H01X H 0.8371 -0.0003 0.8623 0.065 Uiso 1 1 calc GR . . . .
H01Y H 0.8676 0.0326 0.9521 0.065 Uiso 1 1 calc GR . . . .
HC H 0.9416 0.0000 0.8962 0.065 Uiso 1 1 calc GR . . . .
C01V C 0.44907(15) 0.10355(12) 0.56926(14) 0.0392(4) Uani 1 1 d . . . . .
H01Z H 0.4608 0.0628 0.6010 0.059 Uiso 1 1 calc GR . . . .
HD H 0.4631 0.0973 0.5099 0.059 Uiso 1 1 calc GR . . . .
HE H 0.3852 0.1156 0.5711 0.059 Uiso 1 1 calc GR . . . .
C01W C 0.12806(14) 0.51079(12) 0.71765(14) 0.0407(5) Uani 1 1 d . . . . .
H3AA H 0.1287 0.5322 0.6620 0.061 Uiso 1 1 calc GR . . . .
HF H 0.1085 0.5422 0.7597 0.061 Uiso 1 1 calc GR . . . .
HG H 0.0860 0.4737 0.7135 0.061 Uiso 1 1 calc GR . . . .
C01X C 0.39554(12) 0.21265(11) 0.80838(14) 0.0370(4) Uani 1 1 d . . . . .
H01 H 0.3449 0.2382 0.8217 0.044 Uiso 1 1 calc R . . . .
C01Y C 0.39632(18) 0.37650(14) 0.63805(16) 0.0498(6) Uani 1 1 d . . . . .
H4AA H 0.4087 0.4065 0.5917 0.075 Uiso 1 1 calc GR . . . .
HH H 0.3544 0.3423 0.6162 0.075 Uiso 1 1 calc GR . . . .
HI H 0.4530 0.3564 0.6609 0.075 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F001 C00M 1.345(2) . ?
F002 C00T 1.3452(19) . ?
F003 C01C 1.341(2) . ?
F004 C00P 1.3529(17) . ?
F005 C00W 1.352(2) . ?
F006 C00V 1.3484(19) . ?
F007 C015 1.3367(18) . ?
O008 N00I 1.3442(15) . ?
O008 B01I 1.536(2) . ?
F009 C011 1.3394(18) . ?
F00A C01B 1.351(2) . ?
F00B C00S 1.337(2) . ?
F00C C00Z 1.3386(17) . ?
F00D C018 1.344(2) . ?
F00E C01J 1.343(2) . ?
F00F C01K 1.337(2) . ?
F00G C01P 1.339(2) . ?
N00H C00K 1.3633(19) . ?
N00H C00U 1.378(2) . ?
N00H C00Y 1.4545(18) . ?
N00I C00K 1.339(2) . ?
N00J C00K 1.3667(18) . ?
N00J C00O 1.367(2) . ?
N00J C00X 1.4524(18) . ?
C00L C00P 1.390(2) . ?
C00L C00T 1.388(2) . ?
C00L B01I 1.641(2) . ?
C00M C00N 1.392(2) . ?
C00M C00S 1.389(2) . ?
C00N C00W 1.387(2) . ?
C00N B01I 1.640(2) . ?
C00O H00O 0.9500 . ?
C00O C00U 1.357(2) . ?
C00P C01C 1.382(2) . ?
C00Q C00R 1.398(2) . ?
C00Q C00Y 1.394(2) . ?
C00Q C017 1.524(2) . ?
C00R H00R 0.9500 . ?
C00R C01E 1.384(2) . ?
C00S C00Z 1.379(3) . ?
C00T C011 1.388(2) . ?
C00U H00U 0.9500 . ?
C00V C010 1.388(2) . ?
C00V C01J 1.378(2) . ?
C00W C018 1.389(2) . ?
C00X C013 1.398(2) . ?
C00X C019 1.399(2) . ?
C00Y C016 1.402(2) . ?
C00Z C018 1.373(3) . ?
C010 C01B 1.387(2) . ?
C010 B01I 1.638(2) . ?
C011 C015 1.376(3) . ?
C012 H012 1.0000 . ?
C012 C016 1.515(2) . ?
C012 C01L 1.530(2) . ?
C012 C01U 1.526(3) . ?
C013 C01G 1.520(2) . ?
C013 C01H 1.401(2) . ?
C014 H014 0.9500 . ?
C014 C016 1.398(2) . ?
C014 C01E 1.384(2) . ?
C015 C01C 1.383(2) . ?
C017 H017 1.0000 . ?
C017 C01F 1.534(3) . ?
C017 C01R 1.534(2) . ?
C019 C01A 1.525(2) . ?
C019 C01M 1.399(2) . ?
C01A H01A 1.0000 . ?
C01A C01D 1.525(2) . ?
C01A C01O 1.528(3) . ?
C01B C01P 1.389(2) . ?
C01D H01B 0.9800 . ?
C01D H01C 0.9800 . ?
C01D H01D 0.9800 . ?
C01E H01E 0.9500 . ?
C01F H01F 0.9800 . ?
C01F H01G 0.9800 . ?
C01F H01H 0.9800 . ?
C01G H01I 1.0000 . ?
C01G C01N 1.525(3) . ?
C01G C01V 1.534(3) . ?
C01H H01J 0.9500 . ?
C01H C01X 1.382(3) . ?
C01J C01K 1.382(3) . ?
C01K C01P 1.373(3) . ?
C01L H01K 0.9800 . ?
C01L H01L 0.9800 . ?
C01L H01M 0.9800 . ?
C01M H01N 0.9500 . ?
C01M C01X 1.387(3) . ?
C01N H01O 0.9800 . ?
C01N H01P 0.9800 . ?
C01N H01Q 0.9800 . ?
C01O H01R 0.9800 . ?
C01O H01S 0.9800 . ?
C01O H01T 0.9800 . ?
C01Q H0AA 0.9900 . ?
C01Q H 0.9900 . ?
C01Q C01T 1.517(3) . ?
C01Q C01W 1.526(3) . ?
C01R H01U 0.9800 . ?
C01R H01V 0.9800 . ?
C01R H01W 0.9800 . ?
C01S H1AA 0.9900 . ?
C01S HA 0.9900 . ?
C01S C01T 1.521(3) . ?
C01S C01Y 1.519(3) . ?
C01T H2AA 0.9900 . ?
C01T HB 0.9900 . ?
C01U H01X 0.9800 . ?
C01U H01Y 0.9800 . ?
C01U HC 0.9800 . ?
C01V H01Z 0.9800 . ?
C01V HD 0.9800 . ?
C01V HE 0.9800 . ?
C01W H3AA 0.9800 . ?
C01W HF 0.9800 . ?
C01W HG 0.9800 . ?
C01X H01 0.9500 . ?
C01Y H4AA 0.9800 . ?
C01Y HH 0.9800 . ?
C01Y HI 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
N00I O008 B01I 112.45(11) . . ?
C00K N00H C00U 108.40(12) . . ?
C00K N00H C00Y 129.62(13) . . ?
C00U N00H C00Y 121.98(13) . . ?
C00K N00I O008 111.54(12) . . ?
C00K N00J C00O 109.30(12) . . ?
C00K N00J C00X 124.56(13) . . ?
C00O N00J C00X 126.11(12) . . ?
N00H C00K N00J 106.87(13) . . ?
N00I C00K N00H 133.98(13) . . ?
N00I C00K N00J 119.13(13) . . ?
C00P C00L B01I 119.01(13) . . ?
C00T C00L C00P 113.94(14) . . ?
C00T C00L B01I 127.05(14) . . ?
F001 C00M C00N 119.81(13) . . ?
F001 C00M C00S 116.44(15) . . ?
C00S C00M C00N 123.74(15) . . ?
C00M C00N B01I 119.13(13) . . ?
C00W C00N C00M 114.33(13) . . ?
C00W C00N B01I 126.52(14) . . ?
N00J C00O H00O 126.3 . . ?
C00U C00O N00J 107.36(13) . . ?
C00U C00O H00O 126.3 . . ?
F004 C00P C00L 119.09(13) . . ?
F004 C00P C01C 116.21(14) . . ?
C01C C00P C00L 124.67(14) . . ?
C00R C00Q C017 120.18(14) . . ?
C00Y C00Q C00R 116.91(14) . . ?
C00Y C00Q C017 122.84(13) . . ?
C00Q C00R H00R 119.6 . . ?
C01E C00R C00Q 120.78(15) . . ?
C01E C00R H00R 119.6 . . ?
F00B C00S C00M 120.79(17) . . ?
F00B C00S C00Z 120.05(15) . . ?
C00Z C00S C00M 119.16(16) . . ?
F002 C00T C00L 121.07(14) . . ?
F002 C00T C011 115.58(13) . . ?
C011 C00T C00L 123.34(15) . . ?
N00H C00U H00U 126.0 . . ?
C00O C00U N00H 108.06(14) . . ?
C00O C00U H00U 126.0 . . ?
F006 C00V C010 119.41(14) . . ?
F006 C00V C01J 115.95(15) . . ?
C01J C00V C010 124.61(16) . . ?
F005 C00W C00N 121.23(13) . . ?
F005 C00W C018 115.20(15) . . ?
C00N C00W C018 123.57(16) . . ?
C013 C00X N00J 117.40(14) . . ?
C013 C00X C019 124.57(14) . . ?
C019 C00X N00J 118.01(13) . . ?
C00Q C00Y N00H 117.73(13) . . ?
C00Q C00Y C016 124.01(13) . . ?
C016 C00Y N00H 118.15(13) . . ?
F00C C00Z C00S 120.03(18) . . ?
F00C C00Z C018 120.46(17) . . ?
C018 C00Z C00S 119.51(14) . . ?
C00V C010 B01I 119.41(13) . . ?
C01B C010 C00V 113.95(14) . . ?
C01B C010 B01I 126.12(14) . . ?
F009 C011 C00T 120.40(15) . . ?
F009 C011 C015 119.43(14) . . ?
C015 C011 C00T 120.17(14) . . ?
C016 C012 H012 107.5 . . ?
C016 C012 C01L 112.46(14) . . ?
C016 C012 C01U 110.81(15) . . ?
C01L C012 H012 107.5 . . ?
C01U C012 H012 107.5 . . ?
C01U C012 C01L 110.85(15) . . ?
C00X C013 C01G 122.56(14) . . ?
C00X C013 C01H 116.14(16) . . ?
C01H C013 C01G 121.27(14) . . ?
C016 C014 H014 119.4 . . ?
C01E C014 H014 119.4 . . ?
C01E C014 C016 121.16(15) . . ?
F007 C015 C011 120.59(15) . . ?
F007 C015 C01C 120.45(16) . . ?
C011 C015 C01C 118.96(14) . . ?
C00Y C016 C012 122.31(13) . . ?
C014 C016 C00Y 116.38(15) . . ?
C014 C016 C012 121.31(14) . . ?
C00Q C017 H017 107.7 . . ?
C00Q C017 C01F 112.19(14) . . ?
C00Q C017 C01R 111.27(13) . . ?
C01F C017 H017 107.7 . . ?
C01R C017 H017 107.7 . . ?
C01R C017 C01F 110.21(14) . . ?
F00D C018 C00W 119.90(17) . . ?
F00D C018 C00Z 120.53(15) . . ?
C00Z C018 C00W 119.57(16) . . ?
C00X C019 C01A 122.27(14) . . ?
C01M C019 C00X 116.50(15) . . ?
C01M C019 C01A 121.23(15) . . ?
C019 C01A H01A 107.6 . . ?
C019 C01A C01D 112.98(13) . . ?
C019 C01A C01O 110.79(15) . . ?
C01D C01A H01A 107.6 . . ?
C01D C01A C01O 109.99(15) . . ?
C01O C01A H01A 107.6 . . ?
F00A C01B C010 121.08(15) . . ?
F00A C01B C01P 115.40(15) . . ?
C010 C01B C01P 123.50(16) . . ?
F003 C01C C00P 120.67(15) . . ?
F003 C01C C015 120.43(14) . . ?
C00P C01C C015 118.91(15) . . ?
C01A C01D H01B 109.5 . . ?
C01A C01D H01C 109.5 . . ?
C01A C01D H01D 109.5 . . ?
H01B C01D H01C 109.5 . . ?
H01B C01D H01D 109.5 . . ?
H01C C01D H01D 109.5 . . ?
C00R C01E H01E 119.7 . . ?
C014 C01E C00R 120.66(15) . . ?
C014 C01E H01E 119.7 . . ?
C017 C01F H01F 109.5 . . ?
C017 C01F H01G 109.5 . . ?
C017 C01F H01H 109.5 . . ?
H01F C01F H01G 109.5 . . ?
H01F C01F H01H 109.5 . . ?
H01G C01F H01H 109.5 . . ?
C013 C01G H01I 107.7 . . ?
C013 C01G C01N 112.28(16) . . ?
C013 C01G C01V 110.45(15) . . ?
C01N C01G H01I 107.7 . . ?
C01N C01G C01V 110.88(15) . . ?
C01V C01G H01I 107.7 . . ?
C013 C01H H01J 119.4 . . ?
C01X C01H C013 121.15(16) . . ?
C01X C01H H01J 119.4 . . ?
O008 B01I C00L 110.76(12) . . ?
O008 B01I C00N 103.03(11) . . ?
O008 B01I C010 106.45(12) . . ?
C00N B01I C00L 107.34(12) . . ?
C010 B01I C00L 113.50(12) . . ?
C010 B01I C00N 115.25(12) . . ?
F00E C01J C00V 121.11(17) . . ?
F00E C01J C01K 119.99(16) . . ?
C00V C01J C01K 118.89(17) . . ?
F00F C01K C01J 119.96(19) . . ?
F00F C01K C01P 120.75(18) . . ?
C01P C01K C01J 119.29(16) . . ?
C012 C01L H01K 109.5 . . ?
C012 C01L H01L 109.5 . . ?
C012 C01L H01M 109.5 . . ?
H01K C01L H01L 109.5 . . ?
H01K C01L H01M 109.5 . . ?
H01L C01L H01M 109.5 . . ?
C019 C01M H01N 119.6 . . ?
C01X C01M C019 120.71(17) . . ?
C01X C01M H01N 119.6 . . ?
C01G C01N H01O 109.5 . . ?
C01G C01N H01P 109.5 . . ?
C01G C01N H01Q 109.5 . . ?
H01O C01N H01P 109.5 . . ?
H01O C01N H01Q 109.5 . . ?
H01P C01N H01Q 109.5 . . ?
C01A C01O H01R 109.5 . . ?
C01A C01O H01S 109.5 . . ?
C01A C01O H01T 109.5 . . ?
H01R C01O H01S 109.5 . . ?
H01R C01O H01T 109.5 . . ?
H01S C01O H01T 109.5 . . ?
F00G C01P C01B 120.60(18) . . ?
F00G C01P C01K 119.66(17) . . ?
C01K C01P C01B 119.74(16) . . ?
H0AA C01Q H 107.8 . . ?
C01T C01Q H0AA 109.0 . . ?
C01T C01Q H 109.0 . . ?
C01T C01Q C01W 112.88(16) . . ?
C01W C01Q H0AA 109.0 . . ?
C01W C01Q H 109.0 . . ?
C017 C01R H01U 109.5 . . ?
C017 C01R H01V 109.5 . . ?
C017 C01R H01W 109.5 . . ?
H01U C01R H01V 109.5 . . ?
H01U C01R H01W 109.5 . . ?
H01V C01R H01W 109.5 . . ?
H1AA C01S HA 107.9 . . ?
C01T C01S H1AA 109.1 . . ?
C01T C01S HA 109.1 . . ?
C01Y C01S H1AA 109.1 . . ?
C01Y C01S HA 109.1 . . ?
C01Y C01S C01T 112.40(17) . . ?
C01Q C01T C01S 113.39(15) . . ?
C01Q C01T H2AA 108.9 . . ?
C01Q C01T HB 108.9 . . ?
C01S C01T H2AA 108.9 . . ?
C01S C01T HB 108.9 . . ?
H2AA C01T HB 107.7 . . ?
C012 C01U H01X 109.5 . . ?
C012 C01U H01Y 109.5 . . ?
C012 C01U HC 109.5 . . ?
H01X C01U H01Y 109.5 . . ?
H01X C01U HC 109.5 . . ?
H01Y C01U HC 109.5 . . ?
C01G C01V H01Z 109.5 . . ?
C01G C01V HD 109.5 . . ?
C01G C01V HE 109.5 . . ?
H01Z C01V HD 109.5 . . ?
H01Z C01V HE 109.5 . . ?
HD C01V HE 109.5 . . ?
C01Q C01W H3AA 109.5 . . ?
C01Q C01W HF 109.5 . . ?
C01Q C01W HG 109.5 . . ?
H3AA C01W HF 109.5 . . ?
H3AA C01W HG 109.5 . . ?
HF C01W HG 109.5 . . ?
C01H C01X C01M 120.89(16) . . ?
C01H C01X H01 119.6 . . ?
C01M C01X H01 119.6 . . ?
C01S C01Y H4AA 109.5 . . ?
C01S C01Y HH 109.5 . . ?
C01S C01Y HI 109.5 . . ?
H4AA C01Y HH 109.5 . . ?
H4AA C01Y HI 109.5 . . ?
HH C01Y HI 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F001 C00M C00N C00W -175.50(14) . . . . ?
F001 C00M C00N B01I 3.1(2) . . . . ?
F001 C00M C00S F00B -1.6(2) . . . . ?
F001 C00M C00S C00Z 177.67(15) . . . . ?
F002 C00T C011 F009 -0.3(2) . . . . ?
F002 C00T C011 C015 179.77(14) . . . . ?
F004 C00P C01C F003 1.5(2) . . . . ?
F004 C00P C01C C015 -178.44(13) . . . . ?
F005 C00W C018 F00D 2.3(2) . . . . ?
F005 C00W C018 C00Z -177.05(15) . . . . ?
F006 C00V C010 C01B 176.61(14) . . . . ?
F006 C00V C010 B01I 4.4(2) . . . . ?
F006 C00V C01J F00E 2.5(2) . . . . ?
F006 C00V C01J C01K -176.31(16) . . . . ?
F007 C015 C01C F003 0.1(2) . . . . ?
F007 C015 C01C C00P 179.99(14) . . . . ?
O008 N00I C00K N00H -2.0(2) . . . . ?
O008 N00I C00K N00J 179.70(12) . . . . ?
F009 C011 C015 F007 -0.1(2) . . . . ?
F009 C011 C015 C01C 179.73(14) . . . . ?
F00A C01B C01P F00G -0.7(3) . . . . ?
F00A C01B C01P C01K 178.72(17) . . . . ?
F00B C00S C00Z F00C -1.0(3) . . . . ?
F00B C00S C00Z C018 178.89(16) . . . . ?
F00C C00Z C018 F00D 0.3(3) . . . . ?
F00C C00Z C018 C00W 179.62(15) . . . . ?
F00E C01J C01K F00F -0.6(3) . . . . ?
F00E C01J C01K C01P -179.84(17) . . . . ?
F00F C01K C01P F00G 0.5(3) . . . . ?
F00F C01K C01P C01B -178.99(17) . . . . ?
N00H C00Y C016 C012 -5.3(2) . . . . ?
N00H C00Y C016 C014 173.87(14) . . . . ?
N00I O008 B01I C00L -86.83(14) . . . . ?
N00I O008 B01I C00N 158.66(11) . . . . ?
N00I O008 B01I C010 36.99(14) . . . . ?
N00J C00O C00U N00H -0.46(18) . . . . ?
N00J C00X C013 C01G 0.9(2) . . . . ?
N00J C00X C013 C01H 179.02(15) . . . . ?
N00J C00X C019 C01A 0.2(2) . . . . ?
N00J C00X C019 C01M 179.54(15) . . . . ?
C00K N00H C00U C00O -0.14(18) . . . . ?
C00K N00H C00Y C00Q -102.17(18) . . . . ?
C00K N00H C00Y C016 81.5(2) . . . . ?
C00K N00J C00O C00U 0.90(18) . . . . ?
C00K N00J C00X C013 82.00(19) . . . . ?
C00K N00J C00X C019 -99.47(18) . . . . ?
C00L C00P C01C F003 179.51(14) . . . . ?
C00L C00P C01C C015 -0.4(2) . . . . ?
C00L C00T C011 F009 -179.25(14) . . . . ?
C00L C00T C011 C015 0.8(2) . . . . ?
C00M C00N C00W F005 175.59(14) . . . . ?
C00M C00N C00W C018 -4.2(2) . . . . ?
C00M C00N B01I O008 49.77(17) . . . . ?
C00M C00N B01I C00L -67.19(18) . . . . ?
C00M C00N B01I C010 165.27(14) . . . . ?
C00M C00S C00Z F00C 179.73(15) . . . . ?
C00M C00S C00Z C018 -0.4(3) . . . . ?
C00N C00M C00S F00B 179.36(16) . . . . ?
C00N C00M C00S C00Z -1.4(3) . . . . ?
C00N C00W C018 F00D -177.90(16) . . . . ?
C00N C00W C018 C00Z 2.7(3) . . . . ?
C00O N00J C00K N00H -0.98(16) . . . . ?
C00O N00J C00K N00I 177.72(13) . . . . ?
C00O N00J C00X C013 -95.44(19) . . . . ?
C00O N00J C00X C019 83.1(2) . . . . ?
C00P C00L C00T F002 -179.87(13) . . . . ?
C00P C00L C00T C011 -1.0(2) . . . . ?
C00P C00L B01I O008 -169.32(12) . . . . ?
C00P C00L B01I C00N -57.55(17) . . . . ?
C00P C00L B01I C010 71.00(17) . . . . ?
C00Q C00R C01E C014 -0.3(3) . . . . ?
C00Q C00Y C016 C012 178.69(15) . . . . ?
C00Q C00Y C016 C014 -2.2(2) . . . . ?
C00R C00Q C00Y N00H -172.48(14) . . . . ?
C00R C00Q C00Y C016 3.6(2) . . . . ?
C00R C00Q C017 C01F 81.60(19) . . . . ?
C00R C00Q C017 C01R -42.4(2) . . . . ?
C00S C00M C00N C00W 3.5(2) . . . . ?
C00S C00M C00N B01I -177.86(15) . . . . ?
C00S C00Z C018 F00D -179.62(16) . . . . ?
C00S C00Z C018 C00W -0.3(3) . . . . ?
C00T C00L C00P F004 178.79(13) . . . . ?
C00T C00L C00P C01C 0.8(2) . . . . ?
C00T C00L B01I O008 10.7(2) . . . . ?
C00T C00L B01I C00N 122.44(15) . . . . ?
C00T C00L B01I C010 -109.01(17) . . . . ?
C00T C011 C015 F007 179.79(14) . . . . ?
C00T C011 C015 C01C -0.4(2) . . . . ?
C00U N00H C00K N00I -177.73(16) . . . . ?
C00U N00H C00K N00J 0.69(16) . . . . ?
C00U N00H C00Y C00Q 77.48(19) . . . . ?
C00U N00H C00Y C016 -98.82(18) . . . . ?
C00V C010 C01B F00A -178.18(15) . . . . ?
C00V C010 C01B C01P 0.3(2) . . . . ?
C00V C010 B01I O008 61.88(16) . . . . ?
C00V C010 B01I C00L -176.02(13) . . . . ?
C00V C010 B01I C00N -51.66(19) . . . . ?
C00V C01J C01K F00F 178.20(17) . . . . ?
C00V C01J C01K C01P -1.0(3) . . . . ?
C00W C00N B01I O008 -131.78(15) . . . . ?
C00W C00N B01I C00L 111.26(17) . . . . ?
C00W C00N B01I C010 -16.3(2) . . . . ?
C00X N00J C00K N00H -178.79(13) . . . . ?
C00X N00J C00K N00I -0.1(2) . . . . ?
C00X N00J C00O C00U 178.66(14) . . . . ?
C00X C013 C01G C01N -137.60(16) . . . . ?
C00X C013 C01G C01V 98.08(19) . . . . ?
C00X C013 C01H C01X 1.2(3) . . . . ?
C00X C019 C01A C01D -147.21(17) . . . . ?
C00X C019 C01A C01O 88.9(2) . . . . ?
C00X C019 C01M C01X 1.8(3) . . . . ?
C00Y N00H C00K N00I 2.0(3) . . . . ?
C00Y N00H C00K N00J -179.62(13) . . . . ?
C00Y N00H C00U C00O -179.86(13) . . . . ?
C00Y C00Q C00R C01E -2.3(2) . . . . ?
C00Y C00Q C017 C01F -101.55(18) . . . . ?
C00Y C00Q C017 C01R 134.44(16) . . . . ?
C010 C00V C01J F00E -179.60(16) . . . . ?
C010 C00V C01J C01K 1.6(3) . . . . ?
C010 C01B C01P F00G -179.33(17) . . . . ?
C010 C01B C01P C01K 0.1(3) . . . . ?
C011 C015 C01C F003 -179.76(14) . . . . ?
C011 C015 C01C C00P 0.2(2) . . . . ?
C013 C00X C019 C01A 178.61(16) . . . . ?
C013 C00X C019 C01M -2.0(2) . . . . ?
C013 C01H C01X C01M -1.4(3) . . . . ?
C016 C014 C01E C00R 1.8(3) . . . . ?
C017 C00Q C00R C01E 174.76(16) . . . . ?
C017 C00Q C00Y N00H 10.6(2) . . . . ?
C017 C00Q C00Y C016 -173.36(15) . . . . ?
C019 C00X C013 C01G -177.52(16) . . . . ?
C019 C00X C013 C01H 0.6(3) . . . . ?
C019 C01M C01X C01H -0.1(3) . . . . ?
C01A C019 C01M C01X -178.87(18) . . . . ?
C01B C010 B01I O008 -109.34(17) . . . . ?
C01B C010 B01I C00L 12.8(2) . . . . ?
C01B C010 B01I C00N 137.12(16) . . . . ?
C01E C014 C016 C00Y -0.6(3) . . . . ?
C01E C014 C016 C012 178.56(17) . . . . ?
C01G C013 C01H C01X 179.31(19) . . . . ?
C01H C013 C01G C01N 44.4(2) . . . . ?
C01H C013 C01G C01V -79.9(2) . . . . ?
B01I O008 N00I C00K 175.48(11) . . . . ?
B01I C00L C00P F004 -1.2(2) . . . . ?
B01I C00L C00P C01C -179.22(14) . . . . ?
B01I C00L C00T F002 0.1(2) . . . . ?
B01I C00L C00T C011 179.00(14) . . . . ?
B01I C00N C00W F005 -2.9(2) . . . . ?
B01I C00N C00W C018 177.29(15) . . . . ?
B01I C010 C01B F00A -6.6(3) . . . . ?
B01I C010 C01B C01P 171.97(16) . . . . ?
C01J C00V C010 C01B -1.2(2) . . . . ?
C01J C00V C010 B01I -173.45(15) . . . . ?
C01J C01K C01P F00G 179.66(18) . . . . ?
C01J C01K C01P C01B 0.2(3) . . . . ?
C01L C012 C016 C00Y -145.85(16) . . . . ?
C01L C012 C016 C014 35.1(2) . . . . ?
C01M C019 C01A C01D 33.5(2) . . . . ?
C01M C019 C01A C01O -90.5(2) . . . . ?
C01U C012 C016 C00Y 89.5(2) . . . . ?
C01U C012 C016 C014 -89.6(2) . . . . ?
C01W C01Q C01T C01S -175.24(18) . . . . ?
C01Y C01S C01T C01Q -175.11(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_p21c
_database_code_depnum_ccdc_archive 'CCDC 1823244'
_audit_update_record             
;
2018-02-10 deposited with the CCDC.
2018-03-27 downloaded from the CCDC.
;
_audit_creation_date             2017-11-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B C24 F20, C46 H51 N3 O'
_chemical_formula_sum            'C70 H51 B F20 N3 O'
_chemical_formula_weight         1340.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   18.811(4)
_cell_length_b                   12.397(3)
_cell_length_c                   27.524(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.76(3)
_cell_angle_gamma                90
_cell_volume                     6113(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    66327
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.540
_cell_measurement_theta_min      1.983
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.993
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2740
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.904
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            15989
_diffrn_reflns_point_group_measured_fraction_full 0.904
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         29.540
_diffrn_reflns_theta_min         1.983
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'ADSC Q210 CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'Si(111) double crystal monochromator'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_source                   'PLSII 2D bending magnet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14590
_reflns_number_total             15989
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       HKL3000
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL3000
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     864
_refine_ls_number_reflns         15989
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²+1.4208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1326
_refine_ls_wR_factor_ref         0.1354
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C01Y(H01Y), C028(H028), C02B(H02B), C02E(H02E)
2.b Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C013(H013), C016(H016), C017(H017), C018(H018), C01G(H01G),
 C01H(H01H), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N),
 C01P(H01P), C01U(H01U), C01W(H01W), C01Z(H01Z), C022(H022), C023(H023),
 C024(H024), C025(H025), C029(H029), C02A(H02A), C02D(H02D)
2.c Idealised Me refined as rotating group:
 C02F(H02C,H02F,H02G), C02G(H02H,H02I,H02J), C02H(H02K,H02L,H02M), C02J(H02N,
 H02O,H02P), C02K(H02Q,H02R,H02S), C02L(H02T,H02U,H02V), C02M(H02W,H02X,H02Y),
 C02N(H02Z,H,HA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F001 F 0.12990(4) 0.11252(5) 0.64048(3) 0.02886(14) Uani 1 1 d . . . . .
F002 F 0.08062(4) 0.31423(6) 0.59237(3) 0.03091(15) Uani 1 1 d . . . . .
F003 F 0.09377(4) 0.45226(5) 0.67720(3) 0.03131(15) Uani 1 1 d . . . . .
F004 F 0.21725(4) 0.38956(5) 0.76283(3) 0.03155(15) Uani 1 1 d . . . . .
F005 F 0.06895(4) 0.01480(5) 0.70322(3) 0.03241(15) Uani 1 1 d . . . . .
F006 F 0.33489(4) 0.24785(6) 0.60707(3) 0.03513(16) Uani 1 1 d . . . . .
F007 F 0.28756(4) 0.10483(5) 0.67549(3) 0.03200(15) Uani 1 1 d . . . . .
F008 F 0.35171(4) 0.45914(6) 0.73862(3) 0.03581(17) Uani 1 1 d . . . . .
F009 F 0.07664(4) 0.10290(7) 0.79560(3) 0.03750(17) Uani 1 1 d . . . . .
F00A F 0.32017(4) 0.47108(6) 0.63555(3) 0.03714(17) Uani 1 1 d . . . . .
F00B F 0.15046(5) 0.29391(7) 0.82377(3) 0.03812(17) Uani 1 1 d . . . . .
F00C F 0.04389(5) 0.27733(6) 0.49237(3) 0.03923(18) Uani 1 1 d . . . . .
F00D F 0.07037(5) 0.65964(6) 0.65439(3) 0.03978(18) Uani 1 1 d . . . . .
F00E F 0.29669(5) 0.21482(6) 0.50776(3) 0.04077(18) Uani 1 1 d . . . . .
F00F F 0.48426(4) 0.38728(7) 0.79412(3) 0.0430(2) Uani 1 1 d . . . . .
F00G F 0.41919(5) 0.03480(6) 0.73352(4) 0.04211(19) Uani 1 1 d . . . . .
O00H O 0.27779(4) 0.66064(6) 0.40887(3) 0.02321(15) Uani 1 1 d . . . . .
F00I F 0.15352(6) 0.22975(7) 0.44827(3) 0.0444(2) Uani 1 1 d . . . . .
F00J F 0.16985(6) 0.77729(6) 0.62343(3) 0.0463(2) Uani 1 1 d . . . . .
F00K F 0.29692(6) 0.68148(7) 0.61567(3) 0.0464(2) Uani 1 1 d . . . . .
F00L F 0.52069(4) 0.17548(8) 0.79364(4) 0.0467(2) Uani 1 1 d . . . . .
N00M N 0.26839(5) 0.74578(7) 0.43755(3) 0.02348(17) Uani 1 1 d . . . . .
N00N N 0.25918(5) 0.93336(7) 0.43448(3) 0.02483(18) Uani 1 1 d . . . . .
N00O N 0.27538(5) 0.86097(7) 0.36561(3) 0.02402(17) Uani 1 1 d . . . . .
C00P C 0.26725(5) 0.83799(8) 0.41199(4) 0.02269(19) Uani 1 1 d . . . . .
C00Q C 0.29877(5) 0.47359(8) 0.40309(4) 0.02315(19) Uani 1 1 d . . . . .
C00R C 0.17850(6) 0.29778(8) 0.74559(4) 0.0264(2) Uani 1 1 d . . . . .
C00S C 0.21060(6) 0.54271(8) 0.44991(4) 0.02357(19) Uani 1 1 d . . . . .
C00T C 0.27287(6) 0.78793(8) 0.32363(4) 0.02456(19) Uani 1 1 d . . . . .
C00U C 0.32248(6) 0.37138(8) 0.42264(4) 0.0267(2) Uani 1 1 d . . . . .
H00U H 0.3297 0.3565 0.4577 0.032 Uiso 1 1 calc R . . . .
C00V C 0.35409(6) 0.56907(8) 0.48562(4) 0.02314(19) Uani 1 1 d . . . . .
C00W C 0.20920(6) 0.28107(8) 0.60601(4) 0.0268(2) Uani 1 1 d . . . . .
C00X C 0.13621(6) 0.28761(8) 0.57320(4) 0.0275(2) Uani 1 1 d . . . . .
C00Y C 0.21035(6) 0.45025(8) 0.65928(4) 0.0270(2) Uani 1 1 d . . . . .
C00Z C 0.28484(6) 0.55879(8) 0.43922(4) 0.02210(18) Uani 1 1 d . . . . .
C010 C 0.16856(6) 0.95425(8) 0.48088(5) 0.0288(2) Uani 1 1 d . . . . .
C011 C 0.17627(6) 0.25872(8) 0.69767(4) 0.02452(19) Uani 1 1 d . . . . .
C012 C 0.13729(6) 0.16216(8) 0.68531(4) 0.02459(19) Uani 1 1 d . . . . .
C013 C 0.19558(6) 0.59264(9) 0.49133(4) 0.0286(2) Uani 1 1 d . . . . .
H013 H 0.2338 0.6316 0.5156 0.034 Uiso 1 1 calc R . . . .
C014 C 0.26129(7) 0.25648(8) 0.58132(5) 0.0287(2) Uani 1 1 d . . . . .
C015 C 0.24361(6) 0.94466(8) 0.48257(4) 0.0260(2) Uani 1 1 d . . . . .
C016 C 0.41627(6) 0.62379(9) 0.48028(4) 0.0273(2) Uani 1 1 d . . . . .
H016 H 0.4134 0.6579 0.4488 0.033 Uiso 1 1 calc R . . . .
C017 C 0.35976(6) 0.51820(9) 0.53165(4) 0.0267(2) Uani 1 1 d . . . . .
H017 H 0.3184 0.4793 0.5356 0.032 Uiso 1 1 calc R . . . .
C018 C 0.26299(7) 1.01612(9) 0.40235(5) 0.0304(2) Uani 1 1 d . . . . .
H018 H 0.2593 1.0909 0.4087 0.036 Uiso 1 1 calc R . . . .
C019 C 0.33978(6) 0.76001(9) 0.31510(4) 0.0285(2) Uani 1 1 d . . . . .
C01A C 0.20212(6) 0.75382(8) 0.29317(4) 0.0258(2) Uani 1 1 d . . . . .
C01B C 0.31266(6) 0.28680(9) 0.70158(4) 0.0269(2) Uani 1 1 d . . . . .
C01C C 0.10424(6) 0.10929(8) 0.71736(4) 0.0265(2) Uani 1 1 d . . . . .
C01D C 0.10790(6) 0.15323(9) 0.76414(4) 0.0284(2) Uani 1 1 d . . . . .
C01E C 0.14521(6) 0.24985(9) 0.77826(4) 0.0287(2) Uani 1 1 d . . . . .
C01F C 0.14697(6) 0.50381(8) 0.66252(4) 0.0281(2) Uani 1 1 d . . . . .
C01G C 0.27305(7) 0.97166(9) 0.35986(4) 0.0298(2) Uani 1 1 d . . . . .
H01G H 0.2777 1.0101 0.3311 0.036 Uiso 1 1 calc R . . . .
C01H C 0.28779(6) 0.49356(9) 0.35155(4) 0.0284(2) Uani 1 1 d . . . . .
H01H H 0.2713 0.5626 0.3377 0.034 Uiso 1 1 calc R . . . .
C01I C 0.33498(6) 0.17916(9) 0.70389(5) 0.0284(2) Uani 1 1 d . . . . .
C01J C 0.20036(7) 0.69225(9) 0.25021(4) 0.0304(2) Uani 1 1 d . . . . .
H01J H 0.1538 0.6676 0.2282 0.036 Uiso 1 1 calc R . . . .
C01K C 0.15343(6) 0.48592(9) 0.41497(5) 0.0299(2) Uani 1 1 d . . . . .
H01K H 0.1630 0.4505 0.3870 0.036 Uiso 1 1 calc R . . . .
C01L C 0.33444(7) 0.69884(10) 0.27142(5) 0.0335(2) Uani 1 1 d . . . . .
H01L H 0.3786 0.6791 0.2637 0.040 Uiso 1 1 calc R . . . .
C01M C 0.48211(6) 0.62879(10) 0.52046(5) 0.0314(2) Uani 1 1 d . . . . .
H01M H 0.5239 0.6664 0.5164 0.038 Uiso 1 1 calc R . . . .
C01N C 0.12479(7) 0.58541(10) 0.49710(5) 0.0334(2) Uani 1 1 d . . . . .
H01N H 0.1151 0.6185 0.5256 0.040 Uiso 1 1 calc R . . . .
C01O C 0.25840(7) 0.51547(9) 0.64228(4) 0.0310(2) Uani 1 1 d . . . . .
C01P C 0.33554(6) 0.29118(8) 0.39113(5) 0.0304(2) Uani 1 1 d . . . . .
H01P H 0.3518 0.2219 0.4048 0.036 Uiso 1 1 calc R . . . .
C01Q C 0.36582(6) 0.35367(9) 0.73387(5) 0.0294(2) Uani 1 1 d . . . . .
C01R C 0.11575(7) 0.27067(9) 0.52093(4) 0.0312(2) Uani 1 1 d . . . . .
C01S C 0.24318(8) 0.23942(9) 0.52913(5) 0.0322(2) Uani 1 1 d . . . . .
C01T C 0.17030(8) 0.24680(9) 0.49869(4) 0.0342(3) Uani 1 1 d . . . . .
C01U C 0.48713(6) 0.57910(10) 0.56656(5) 0.0311(2) Uani 1 1 d . . . . .
H01U H 0.5321 0.5829 0.5941 0.037 Uiso 1 1 calc R . . . .
C01V C 0.30385(7) 0.94762(8) 0.52752(4) 0.0293(2) Uani 1 1 d . . . . .
C01W C 0.42594(6) 0.52390(10) 0.57206(4) 0.0301(2) Uani 1 1 d . . . . .
H01W H 0.4291 0.4897 0.6035 0.036 Uiso 1 1 calc R . . . .
C01X C 0.13296(7) 0.61257(9) 0.65074(4) 0.0324(2) Uani 1 1 d . . . . .
C01Y C 0.13159(6) 0.78152(9) 0.30636(4) 0.0280(2) Uani 1 1 d . . . . .
H01Y H 0.1461 0.7900 0.3443 0.034 Uiso 1 1 calc R . . . .
C01Z C 0.26558(8) 0.66662(10) 0.23927(5) 0.0344(2) Uani 1 1 d . . . . .
H01Z H 0.2630 0.6265 0.2094 0.041 Uiso 1 1 calc R . . . .
C020 C 0.43547(7) 0.31808(10) 0.76407(5) 0.0333(2) Uani 1 1 d . . . . .
C021 C 0.40299(7) 0.14019(9) 0.73359(5) 0.0322(2) Uani 1 1 d . . . . .
C022 C 0.30092(7) 0.41277(10) 0.32019(5) 0.0329(2) Uani 1 1 d . . . . .
H022 H 0.2933 0.4271 0.2851 0.039 Uiso 1 1 calc R . . . .
C023 C 0.28661(8) 0.96417(9) 0.57277(5) 0.0339(2) Uani 1 1 d . . . . .
H023 H 0.3258 0.9679 0.6042 0.041 Uiso 1 1 calc R . . . .
C024 C 0.21351(8) 0.97516(9) 0.57269(5) 0.0352(3) Uani 1 1 d . . . . .
H024 H 0.2030 0.9868 0.6039 0.042 Uiso 1 1 calc R . . . .
C025 C 0.15523(7) 0.96940(9) 0.52749(5) 0.0338(2) Uani 1 1 d . . . . .
H025 H 0.1053 0.9759 0.5283 0.041 Uiso 1 1 calc R . . . .
C026 C 0.24729(8) 0.62426(10) 0.63102(5) 0.0354(3) Uani 1 1 d . . . . .
C027 C 0.18341(8) 0.67290(9) 0.63512(5) 0.0358(3) Uani 1 1 d . . . . .
C028 C 0.38434(7) 0.93493(10) 0.52788(5) 0.0350(3) Uani 1 1 d . . . . .
H028 H 0.3838 0.8972 0.4957 0.042 Uiso 1 1 calc R . . . .
C029 C 0.32506(6) 0.31145(9) 0.33993(5) 0.0317(2) Uani 1 1 d . . . . .
H029 H 0.3343 0.2566 0.3185 0.038 Uiso 1 1 calc R . . . .
C02A C 0.08265(7) 0.48064(11) 0.42068(5) 0.0357(3) Uani 1 1 d . . . . .
H02A H 0.0440 0.4427 0.3963 0.043 Uiso 1 1 calc R . . . .
C02B C 0.41549(6) 0.79223(10) 0.35122(5) 0.0326(2) Uani 1 1 d . . . . .
H02B H 0.4086 0.8111 0.3848 0.039 Uiso 1 1 calc R . . . .
C02C C 0.45440(6) 0.21083(11) 0.76406(5) 0.0346(2) Uani 1 1 d . . . . .
C02D C 0.06825(7) 0.53009(11) 0.46142(5) 0.0346(2) Uani 1 1 d . . . . .
H02D H 0.0197 0.5264 0.4651 0.042 Uiso 1 1 calc R . . . .
C02E C 0.10422(6) 0.94311(9) 0.43155(5) 0.0315(2) Uani 1 1 d . . . . .
H02E H 0.1235 0.9607 0.4024 0.038 Uiso 1 1 calc R . . . .
C02F C 0.09874(7) 0.88938(10) 0.28290(6) 0.0375(3) Uani 1 1 d . . . . .
H02C H 0.1378 0.9447 0.2915 0.056 Uiso 1 1 calc GR . . . .
H02F H 0.0583 0.9105 0.2965 0.056 Uiso 1 1 calc GR . . . .
H02G H 0.0791 0.8820 0.2457 0.056 Uiso 1 1 calc GR . . . .
C02G C 0.07587(8) 0.82664(10) 0.42518(6) 0.0382(3) Uani 1 1 d . . . . .
H02H H 0.1173 0.7778 0.4262 0.057 Uiso 1 1 calc GR . . . .
H02I H 0.0368 0.8191 0.3924 0.057 Uiso 1 1 calc GR . . . .
H02J H 0.0554 0.8085 0.4529 0.057 Uiso 1 1 calc GR . . . .
C02H C 0.07253(7) 0.69253(11) 0.29181(6) 0.0387(3) Uani 1 1 d . . . . .
H02K H 0.0527 0.6875 0.2546 0.058 Uiso 1 1 calc GR . . . .
H02L H 0.0319 0.7096 0.3059 0.058 Uiso 1 1 calc GR . . . .
H02M H 0.0952 0.6235 0.3057 0.058 Uiso 1 1 calc GR . . . .
B02I B 0.22691(7) 0.31921(9) 0.66620(5) 0.0252(2) Uani 1 1 d . . . . .
C02J C 0.47220(7) 0.69977(13) 0.36016(6) 0.0419(3) Uani 1 1 d . . . . .
H02N H 0.4499 0.6339 0.3689 0.063 Uiso 1 1 calc GR . . . .
H02O H 0.5168 0.7187 0.3882 0.063 Uiso 1 1 calc GR . . . .
H02P H 0.4861 0.6875 0.3291 0.063 Uiso 1 1 calc GR . . . .
C02K C 0.44569(8) 0.89232(12) 0.33138(6) 0.0424(3) Uani 1 1 d . . . . .
H02Q H 0.4467 0.8791 0.2965 0.064 Uiso 1 1 calc GR . . . .
H02R H 0.4964 0.9077 0.3534 0.064 Uiso 1 1 calc GR . . . .
H02S H 0.4133 0.9542 0.3316 0.064 Uiso 1 1 calc GR . . . .
C02L C 0.42992(9) 0.86600(13) 0.57252(6) 0.0474(4) Uani 1 1 d . . . . .
H02T H 0.4354 0.9042 0.6046 0.071 Uiso 1 1 calc GR . . . .
H02U H 0.4794 0.8523 0.5689 0.071 Uiso 1 1 calc GR . . . .
H02V H 0.4043 0.7973 0.5727 0.071 Uiso 1 1 calc GR . . . .
C02M C 0.42138(8) 1.04540(13) 0.52816(7) 0.0462(3) Uani 1 1 d . . . . .
H02W H 0.3964 1.0836 0.4963 0.069 Uiso 1 1 calc GR . . . .
H02X H 0.4742 1.0353 0.5311 0.069 Uiso 1 1 calc GR . . . .
H02Y H 0.4172 1.0878 0.5572 0.069 Uiso 1 1 calc GR . . . .
C02N C 0.03889(8) 1.01884(13) 0.42901(7) 0.0534(4) Uani 1 1 d . . . . .
H02Z H 0.0166 0.9991 0.4556 0.080 Uiso 1 1 calc GR . . . .
H H 0.0013 1.0126 0.3955 0.080 Uiso 1 1 calc GR . . . .
HA H 0.0570 1.0934 0.4343 0.080 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F001 C012 1.3475(12) . ?
F002 C00X 1.3480(15) . ?
F003 C01F 1.3489(14) . ?
F004 C00R 1.3565(12) . ?
F005 C01C 1.3441(12) . ?
F006 C014 1.3534(14) . ?
F007 C01I 1.3530(13) . ?
F008 C01Q 1.3484(13) . ?
F009 C01D 1.3399(14) . ?
F00A C01O 1.3486(16) . ?
F00B C01E 1.3425(13) . ?
F00C C01R 1.3431(15) . ?
F00D C01X 1.3450(16) . ?
F00E C01S 1.3467(16) . ?
F00F C020 1.3412(13) . ?
F00G C021 1.3417(14) . ?
O00H N00M 1.3615(11) . ?
O00H C00Z 1.4973(12) . ?
F00I C01T 1.3426(14) . ?
F00J C027 1.3391(13) . ?
F00K C026 1.3393(15) . ?
F00L C02C 1.3382(14) . ?
N00M C00P 1.3391(13) . ?
N00N C00P 1.3645(13) . ?
N00N C015 1.4470(16) . ?
N00N C018 1.3706(14) . ?
N00O C00P 1.3612(14) . ?
N00O C00T 1.4574(14) . ?
N00O C01G 1.3806(13) . ?
C00Q C00U 1.3955(14) . ?
C00Q C00Z 1.5271(15) . ?
C00Q C01H 1.3922(15) . ?
C00R C011 1.3936(16) . ?
C00R C01E 1.3775(18) . ?
C00S C00Z 1.5257(15) . ?
C00S C013 1.3997(16) . ?
C00S C01K 1.3949(15) . ?
C00T C019 1.3925(16) . ?
C00T C01A 1.4043(15) . ?
C00U H00U 0.9500 . ?
C00U C01P 1.3896(16) . ?
C00V C00Z 1.5262(14) . ?
C00V C016 1.3981(15) . ?
C00V C017 1.3901(15) . ?
C00W C00X 1.3967(16) . ?
C00W C014 1.3863(18) . ?
C00W B02I 1.6558(17) . ?
C00X C01R 1.3872(16) . ?
C00Y C01F 1.3912(17) . ?
C00Y C01O 1.3957(16) . ?
C00Y B02I 1.6540(16) . ?
C010 C015 1.4033(17) . ?
C010 C025 1.3929(19) . ?
C010 C02E 1.5248(17) . ?
C011 C012 1.3908(14) . ?
C011 B02I 1.6504(18) . ?
C012 C01C 1.3890(16) . ?
C013 H013 0.9500 . ?
C013 C01N 1.3912(17) . ?
C014 C01S 1.3875(17) . ?
C015 C01V 1.4003(15) . ?
C016 H016 0.9500 . ?
C016 C01M 1.3874(15) . ?
C017 H017 0.9500 . ?
C017 C01W 1.3952(15) . ?
C018 H018 0.9500 . ?
C018 C01G 1.3575(18) . ?
C019 C01L 1.3990(18) . ?
C019 C02B 1.5206(16) . ?
C01A C01J 1.3992(16) . ?
C01A C01Y 1.5177(17) . ?
C01B C01I 1.3945(15) . ?
C01B C01Q 1.3910(15) . ?
C01B B02I 1.6592(17) . ?
C01C C01D 1.3803(17) . ?
C01D C01E 1.3827(16) . ?
C01F C01X 1.3931(15) . ?
C01G H01G 0.9500 . ?
C01H H01H 0.9500 . ?
C01H C022 1.3926(16) . ?
C01I C021 1.3785(16) . ?
C01J H01J 0.9500 . ?
C01J C01Z 1.3864(19) . ?
C01K H01K 0.9500 . ?
C01K C02A 1.3891(17) . ?
C01L H01L 0.9500 . ?
C01L C01Z 1.3860(18) . ?
C01M H01M 0.9500 . ?
C01M C01U 1.3874(17) . ?
C01N H01N 0.9500 . ?
C01N C02D 1.3888(18) . ?
C01O C026 1.3852(16) . ?
C01P H01P 0.9500 . ?
C01P C029 1.3849(19) . ?
C01Q C020 1.3920(17) . ?
C01R C01T 1.378(2) . ?
C01S C01T 1.374(2) . ?
C01U H01U 0.9500 . ?
C01U C01W 1.3864(17) . ?
C01V C023 1.3945(18) . ?
C01V C028 1.5193(18) . ?
C01W H01W 0.9500 . ?
C01X C027 1.376(2) . ?
C01Y H01Y 1.0000 . ?
C01Y C02F 1.5308(17) . ?
C01Y C02H 1.5298(17) . ?
C01Z H01Z 0.9500 . ?
C020 C02C 1.3764(18) . ?
C021 C02C 1.3822(18) . ?
C022 H022 0.9500 . ?
C022 C029 1.3887(17) . ?
C023 H023 0.9500 . ?
C023 C024 1.381(2) . ?
C024 H024 0.9500 . ?
C024 C025 1.3865(19) . ?
C025 H025 0.9500 . ?
C026 C027 1.380(2) . ?
C028 H028 1.0000 . ?
C028 C02L 1.5271(19) . ?
C028 C02M 1.536(2) . ?
C029 H029 0.9500 . ?
C02A H02A 0.9500 . ?
C02A C02D 1.376(2) . ?
C02B H02B 1.0000 . ?
C02B C02J 1.5337(18) . ?
C02B C02K 1.5330(18) . ?
C02D H02D 0.9500 . ?
C02E H02E 1.0000 . ?
C02E C02G 1.5307(17) . ?
C02E C02N 1.5311(19) . ?
C02F H02C 0.9800 . ?
C02F H02F 0.9800 . ?
C02F H02G 0.9800 . ?
C02G H02H 0.9800 . ?
C02G H02I 0.9800 . ?
C02G H02J 0.9800 . ?
C02H H02K 0.9800 . ?
C02H H02L 0.9800 . ?
C02H H02M 0.9800 . ?
C02J H02N 0.9800 . ?
C02J H02O 0.9800 . ?
C02J H02P 0.9800 . ?
C02K H02Q 0.9800 . ?
C02K H02R 0.9800 . ?
C02K H02S 0.9800 . ?
C02L H02T 0.9800 . ?
C02L H02U 0.9800 . ?
C02L H02V 0.9800 . ?
C02M H02W 0.9800 . ?
C02M H02X 0.9800 . ?
C02M H02Y 0.9800 . ?
C02N H02Z 0.9800 . ?
C02N H 0.9800 . ?
C02N HA 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
N00M O00H C00Z 109.59(8) . . ?
C00P N00M O00H 109.95(9) . . ?
C00P N00N C015 125.49(9) . . ?
C00P N00N C018 108.72(10) . . ?
C018 N00N C015 125.65(9) . . ?
C00P N00O C00T 128.89(9) . . ?
C00P N00O C01G 107.88(9) . . ?
C01G N00O C00T 122.30(9) . . ?
N00M C00P N00N 119.17(10) . . ?
N00M C00P N00O 133.08(10) . . ?
N00O C00P N00N 107.70(9) . . ?
C00U C00Q C00Z 118.37(10) . . ?
C01H C00Q C00U 119.01(10) . . ?
C01H C00Q C00Z 122.61(9) . . ?
F004 C00R C011 118.70(10) . . ?
F004 C00R C01E 115.87(10) . . ?
C01E C00R C011 125.42(10) . . ?
C013 C00S C00Z 121.57(9) . . ?
C01K C00S C00Z 119.43(10) . . ?
C01K C00S C013 118.69(10) . . ?
C019 C00T N00O 118.41(9) . . ?
C019 C00T C01A 124.42(10) . . ?
C01A C00T N00O 117.13(10) . . ?
C00Q C00U H00U 119.8 . . ?
C01P C00U C00Q 120.36(11) . . ?
C01P C00U H00U 119.8 . . ?
C016 C00V C00Z 118.72(9) . . ?
C017 C00V C00Z 122.23(9) . . ?
C017 C00V C016 118.81(10) . . ?
C00X C00W B02I 119.23(10) . . ?
C014 C00W C00X 113.47(11) . . ?
C014 C00W B02I 126.64(10) . . ?
F002 C00X C00W 119.22(10) . . ?
F002 C00X C01R 116.11(10) . . ?
C01R C00X C00W 124.66(12) . . ?
C01F C00Y C01O 113.60(10) . . ?
C01F C00Y B02I 126.61(10) . . ?
C01O C00Y B02I 119.28(10) . . ?
O00H C00Z C00Q 102.92(8) . . ?
O00H C00Z C00S 106.70(8) . . ?
O00H C00Z C00V 107.70(8) . . ?
C00S C00Z C00Q 112.60(8) . . ?
C00S C00Z C00V 116.57(9) . . ?
C00V C00Z C00Q 109.28(8) . . ?
C015 C010 C02E 122.61(11) . . ?
C025 C010 C015 116.30(11) . . ?
C025 C010 C02E 121.02(11) . . ?
C00R C011 B02I 118.91(9) . . ?
C012 C011 C00R 113.08(10) . . ?
C012 C011 B02I 127.47(10) . . ?
F001 C012 C011 121.09(10) . . ?
F001 C012 C01C 115.16(9) . . ?
C01C C012 C011 123.75(10) . . ?
C00S C013 H013 119.9 . . ?
C01N C013 C00S 120.16(11) . . ?
C01N C013 H013 119.9 . . ?
F006 C014 C00W 121.58(11) . . ?
F006 C014 C01S 114.77(11) . . ?
C00W C014 C01S 123.65(11) . . ?
C010 C015 N00N 117.41(10) . . ?
C01V C015 N00N 118.40(11) . . ?
C01V C015 C010 124.17(11) . . ?
C00V C016 H016 119.7 . . ?
C01M C016 C00V 120.66(10) . . ?
C01M C016 H016 119.7 . . ?
C00V C017 H017 119.8 . . ?
C00V C017 C01W 120.34(10) . . ?
C01W C017 H017 119.8 . . ?
N00N C018 H018 126.3 . . ?
C01G C018 N00N 107.49(10) . . ?
C01G C018 H018 126.3 . . ?
C00T C019 C01L 116.61(11) . . ?
C00T C019 C02B 122.61(11) . . ?
C01L C019 C02B 120.77(11) . . ?
C00T C01A C01Y 121.84(10) . . ?
C01J C01A C00T 116.26(11) . . ?
C01J C01A C01Y 121.90(10) . . ?
C01I C01B B02I 118.93(9) . . ?
C01Q C01B C01I 113.16(10) . . ?
C01Q C01B B02I 127.68(10) . . ?
F005 C01C C012 120.30(10) . . ?
F005 C01C C01D 119.59(10) . . ?
C01D C01C C012 120.11(10) . . ?
F009 C01D C01C 120.81(10) . . ?
F009 C01D C01E 120.47(11) . . ?
C01C C01D C01E 118.72(11) . . ?
F00B C01E C00R 121.00(10) . . ?
F00B C01E C01D 120.08(11) . . ?
C00R C01E C01D 118.90(11) . . ?
F003 C01F C00Y 121.45(10) . . ?
F003 C01F C01X 115.04(11) . . ?
C00Y C01F C01X 123.50(11) . . ?
N00O C01G H01G 125.9 . . ?
C018 C01G N00O 108.21(10) . . ?
C018 C01G H01G 125.9 . . ?
C00Q C01H H01H 119.9 . . ?
C00Q C01H C022 120.30(10) . . ?
C022 C01H H01H 119.9 . . ?
F007 C01I C01B 119.28(10) . . ?
F007 C01I C021 115.65(10) . . ?
C021 C01I C01B 125.06(10) . . ?
C01A C01J H01J 119.5 . . ?
C01Z C01J C01A 120.95(11) . . ?
C01Z C01J H01J 119.5 . . ?
C00S C01K H01K 119.7 . . ?
C02A C01K C00S 120.64(12) . . ?
C02A C01K H01K 119.7 . . ?
C019 C01L H01L 119.6 . . ?
C01Z C01L C019 120.86(12) . . ?
C01Z C01L H01L 119.6 . . ?
C016 C01M H01M 119.9 . . ?
C016 C01M C01U 120.28(11) . . ?
C01U C01M H01M 119.9 . . ?
C013 C01N H01N 119.9 . . ?
C02D C01N C013 120.29(12) . . ?
C02D C01N H01N 119.9 . . ?
F00A C01O C00Y 118.87(10) . . ?
F00A C01O C026 116.37(11) . . ?
C026 C01O C00Y 124.76(12) . . ?
C00U C01P H01P 119.7 . . ?
C029 C01P C00U 120.52(10) . . ?
C029 C01P H01P 119.7 . . ?
F008 C01Q C01B 121.03(10) . . ?
F008 C01Q C020 115.25(10) . . ?
C01B C01Q C020 123.70(11) . . ?
F00C C01R C00X 120.59(12) . . ?
F00C C01R C01T 120.40(11) . . ?
C01T C01R C00X 119.00(11) . . ?
F00E C01S C014 120.42(12) . . ?
F00E C01S C01T 119.23(11) . . ?
C01T C01S C014 120.35(12) . . ?
F00I C01T C01R 121.40(12) . . ?
F00I C01T C01S 119.73(13) . . ?
C01S C01T C01R 118.87(11) . . ?
C01M C01U H01U 120.3 . . ?
C01W C01U C01M 119.46(10) . . ?
C01W C01U H01U 120.3 . . ?
C015 C01V C028 122.64(11) . . ?
C023 C01V C015 116.55(12) . . ?
C023 C01V C028 120.81(11) . . ?
C017 C01W H01W 119.8 . . ?
C01U C01W C017 120.44(11) . . ?
C01U C01W H01W 119.8 . . ?
F00D C01X C01F 120.68(12) . . ?
F00D C01X C027 119.37(11) . . ?
C027 C01X C01F 119.95(12) . . ?
C01A C01Y H01Y 107.1 . . ?
C01A C01Y C02F 111.51(10) . . ?
C01A C01Y C02H 113.10(10) . . ?
C02F C01Y H01Y 107.1 . . ?
C02H C01Y H01Y 107.1 . . ?
C02H C01Y C02F 110.61(10) . . ?
C01J C01Z H01Z 119.6 . . ?
C01L C01Z C01J 120.78(11) . . ?
C01L C01Z H01Z 119.6 . . ?
F00F C020 C01Q 120.52(11) . . ?
F00F C020 C02C 119.32(11) . . ?
C02C C020 C01Q 120.16(10) . . ?
F00G C021 C01I 120.70(11) . . ?
F00G C021 C02C 120.04(11) . . ?
C01I C021 C02C 119.25(11) . . ?
C01H C022 H022 119.8 . . ?
C029 C022 C01H 120.43(12) . . ?
C029 C022 H022 119.8 . . ?
C01V C023 H023 119.5 . . ?
C024 C023 C01V 121.04(11) . . ?
C024 C023 H023 119.5 . . ?
C023 C024 H024 119.6 . . ?
C023 C024 C025 120.71(12) . . ?
C025 C024 H024 119.6 . . ?
C010 C025 H025 119.4 . . ?
C024 C025 C010 121.20(12) . . ?
C024 C025 H025 119.4 . . ?
F00K C026 C01O 120.94(13) . . ?
F00K C026 C027 120.18(11) . . ?
C027 C026 C01O 118.88(12) . . ?
F00J C027 C01X 120.09(13) . . ?
F00J C027 C026 120.64(12) . . ?
C01X C027 C026 119.27(11) . . ?
C01V C028 H028 107.6 . . ?
C01V C028 C02L 112.15(13) . . ?
C01V C028 C02M 110.94(10) . . ?
C02L C028 H028 107.6 . . ?
C02L C028 C02M 110.65(11) . . ?
C02M C028 H028 107.6 . . ?
C01P C029 C022 119.36(11) . . ?
C01P C029 H029 120.3 . . ?
C022 C029 H029 120.3 . . ?
C01K C02A H02A 119.8 . . ?
C02D C02A C01K 120.34(11) . . ?
C02D C02A H02A 119.8 . . ?
C019 C02B H02B 107.9 . . ?
C019 C02B C02J 112.06(11) . . ?
C019 C02B C02K 110.77(10) . . ?
C02J C02B H02B 107.9 . . ?
C02K C02B H02B 107.9 . . ?
C02K C02B C02J 110.29(11) . . ?
F00L C02C C020 120.62(11) . . ?
F00L C02C C021 120.75(12) . . ?
C020 C02C C021 118.63(11) . . ?
C01N C02D H02D 120.1 . . ?
C02A C02D C01N 119.85(12) . . ?
C02A C02D H02D 120.1 . . ?
C010 C02E H02E 108.2 . . ?
C010 C02E C02G 109.97(10) . . ?
C010 C02E C02N 113.14(11) . . ?
C02G C02E H02E 108.2 . . ?
C02G C02E C02N 109.05(11) . . ?
C02N C02E H02E 108.2 . . ?
C01Y C02F H02C 109.5 . . ?
C01Y C02F H02F 109.5 . . ?
C01Y C02F H02G 109.5 . . ?
H02C C02F H02F 109.5 . . ?
H02C C02F H02G 109.5 . . ?
H02F C02F H02G 109.5 . . ?
C02E C02G H02H 109.5 . . ?
C02E C02G H02I 109.5 . . ?
C02E C02G H02J 109.5 . . ?
H02H C02G H02I 109.5 . . ?
H02H C02G H02J 109.5 . . ?
H02I C02G H02J 109.5 . . ?
C01Y C02H H02K 109.5 . . ?
C01Y C02H H02L 109.5 . . ?
C01Y C02H H02M 109.5 . . ?
H02K C02H H02L 109.5 . . ?
H02K C02H H02M 109.5 . . ?
H02L C02H H02M 109.5 . . ?
C00W B02I C01B 112.38(10) . . ?
C00Y B02I C00W 101.07(8) . . ?
C00Y B02I C01B 114.87(8) . . ?
C011 B02I C00W 115.03(8) . . ?
C011 B02I C00Y 112.83(9) . . ?
C011 B02I C01B 101.27(8) . . ?
C02B C02J H02N 109.5 . . ?
C02B C02J H02O 109.5 . . ?
C02B C02J H02P 109.5 . . ?
H02N C02J H02O 109.5 . . ?
H02N C02J H02P 109.5 . . ?
H02O C02J H02P 109.5 . . ?
C02B C02K H02Q 109.5 . . ?
C02B C02K H02R 109.5 . . ?
C02B C02K H02S 109.5 . . ?
H02Q C02K H02R 109.5 . . ?
H02Q C02K H02S 109.5 . . ?
H02R C02K H02S 109.5 . . ?
C028 C02L H02T 109.5 . . ?
C028 C02L H02U 109.5 . . ?
C028 C02L H02V 109.5 . . ?
H02T C02L H02U 109.5 . . ?
H02T C02L H02V 109.5 . . ?
H02U C02L H02V 109.5 . . ?
C028 C02M H02W 109.5 . . ?
C028 C02M H02X 109.5 . . ?
C028 C02M H02Y 109.5 . . ?
H02W C02M H02X 109.5 . . ?
H02W C02M H02Y 109.5 . . ?
H02X C02M H02Y 109.5 . . ?
C02E C02N H02Z 109.5 . . ?
C02E C02N H 109.5 . . ?
C02E C02N HA 109.5 . . ?
H02Z C02N H 109.5 . . ?
H02Z C02N HA 109.5 . . ?
H C02N HA 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
