# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
# 
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data_1
_audit_block_doi                 10.5517/ccdc.csd.cc25rfjx
_database_code_depnum_ccdc_archive 'CCDC 2018519'
loop_
_audit_author_name
_audit_author_address
'Xiaodong Yang'
;xianjiaotong University
China
;
_audit_update_record             
;
2020-07-23 deposited with the CCDC.	2020-11-03 downloaded from the CCDC.
;
_audit_creation_date             2020-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '4(C F3 O3 S), 2(C26 H32 B10 N2), C2 H5 O'
_chemical_formula_sum            'C58 H69 B20 F12 N4 O13 S4'
_chemical_formula_weight         1602.61
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   14.174(3)
_cell_length_b                   36.094(6)
_cell_length_c                   15.467(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.361(2)
_cell_angle_gamma                90
_cell_volume                     7757(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9987
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.052
_cell_measurement_theta_min      2.161
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.211
_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            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3284
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            76850
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.579
_diffrn_reflns_theta_min         1.457
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9360
_reflns_number_total             14486
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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         1.044
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         14486
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0607
_refine_ls_restrained_S_all      4.522
_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)+(0.0668P)²+11.6027P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1678
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O00F-O5
 -3.2 with sigma of 0.02
 O5-O00F
 3.9 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C010 \\sim C01K \\sim C011 \\sim C01U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01
C10 \\sim C15 \\sim C010 \\sim C01K: within 2A with sigma of 0.001 and sigma
for terminal atoms of 0.001
Uanis(F00U) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Fixed 1: DFIX(-3.2)
5.a Secondary CH2 refined with riding coordinates:
 C02Q(H02N,H02Q)
5.b Aromatic/amide H refined with riding coordinates:
 C015(H015), C016(H016), C017(H017), C01A(H01A), C01E(H01E), C01G(H01G),
 C4(H4), C01K(H01K), C01L(H01L), C01M(H01M), C12(H12), C11(H11), C01P(H01P),
 C5(H5), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W),
  C8(H8), C9(H9), C13(H13), C15(H15), C14(H14), C18(H18), C22(H22), C16(H16),
 C19(H19), C21(H21), C23(H23), C24(H24)
5.c Idealised Me refined as rotating group:
 C025(H02A,H02B,H02C), C027(H02D,H02E,H02F), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C033(H03A,H03B,H03C)
5.d Boron cage BH refined with riding coordinates:
 B02F(H02G), B02H(H02H), B02I(H02I), B02J(H02J), B02K(H02K), B02L(H02L),
 B02M(H02M), B02O(H02O), B02P(H02P), B02S(H02S), B02T(H02T), B02U(H02U),
 B02V(H02V), B02W(H02W), B02X(H02X), B02Y(H02Y), B02Z(H02Z), B030(H030),
 B031(H031), B032(H032)
;
_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
S1 S 0.70641(6) 0.57144(2) 0.81015(6) 0.0297(2) Uani 1 1 d . . . . .
S002 S 1.11631(7) 0.52256(3) 0.82722(6) 0.0343(2) Uani 1 1 d . . . . .
S2 S 0.25238(7) 0.55669(3) 0.40492(6) 0.0382(2) Uani 1 1 d . . . . .
S3 S -0.37193(9) 0.56614(3) 0.31217(7) 0.0438(3) Uani 1 1 d . . . . .
F005 F 0.69639(17) 0.62285(6) 0.92742(15) 0.0484(6) Uani 1 1 d . . . . .
F006 F 0.8031(2) 0.63291(7) 0.84859(16) 0.0618(8) Uani 1 1 d . . . . .
O007 O 1.21242(18) 0.52984(8) 0.81524(17) 0.0406(7) Uani 1 1 d . . . . .
O008 O 1.10650(19) 0.51151(7) 0.91420(17) 0.0402(6) Uani 1 1 d . . . . .
O1 O 0.7264(2) 0.57310(8) 0.72280(17) 0.0442(7) Uani 1 1 d . . . . .
O3 O 0.60907(18) 0.56174(8) 0.81392(17) 0.0412(7) Uani 1 1 d . . . . .
O2 O 0.77850(19) 0.55388(7) 0.87606(18) 0.0440(7) Uani 1 1 d . . . . .
O4 O 0.32533(19) 0.54212(8) 0.47403(18) 0.0462(7) Uani 1 1 d . . . . .
N00D N 1.6490(2) 0.51044(7) 1.04685(18) 0.0262(6) Uani 1 1 d . . . . .
O6 O 0.1572(2) 0.54195(8) 0.40231(18) 0.0498(7) Uani 1 1 d . . . . .
O00F O 0.2508(2) 0.60050(8) 0.15870(19) 0.0516(8) Uani 1 1 d D . . . .
F00G F 0.2131(2) 0.60680(8) 0.51478(18) 0.0731(8) Uani 1 1 d . . . . .
F00H F 0.1675(2) 0.62074(8) 0.37818(18) 0.0752(9) Uani 1 1 d . . . . .
F00I F 0.6521(2) 0.64100(7) 0.79400(19) 0.0787(9) Uani 1 1 d . . . . .
N00J N 0.9413(2) 0.44972(8) 0.86173(19) 0.0282(6) Uani 1 1 d . . . . .
N1 N 0.4903(2) 0.55533(8) 0.62879(19) 0.0313(7) Uani 1 1 d . . . . .
O5 O 0.2797(2) 0.55839(8) 0.32416(18) 0.0559(8) Uani 1 1 d D . . . .
F00M F 1.0713(2) 0.58346(8) 0.7385(2) 0.0773(9) Uani 1 1 d . . . . .
N2 N -0.1397(2) 0.52576(8) 0.44774(19) 0.0346(7) Uani 1 1 d . . . . .
O00O O 1.0566(2) 0.50195(9) 0.75725(19) 0.0574(8) Uani 1 1 d . . . . .
O00P O -0.3780(3) 0.54008(8) 0.3808(2) 0.0613(9) Uani 1 1 d . . . . .
F00Q F 0.3177(2) 0.62402(8) 0.4406(2) 0.0841(9) Uani 1 1 d . . . . .
F00R F -0.4081(3) 0.63690(7) 0.2973(2) 0.0909(11) Uani 1 1 d . . . . .
F00S F 1.1063(3) 0.59058(8) 0.8807(2) 0.0901(11) Uani 1 1 d . . . . .
F00T F 0.9701(2) 0.56757(9) 0.8196(3) 0.0942(12) Uani 1 1 d . . . . .
F00U F -0.3591(3) 0.61832(8) 0.4290(2) 0.1000(12) Uani 1 1 d . U . . .
C7 C 0.3782(2) 0.60965(9) 0.6866(2) 0.0267(8) Uani 1 1 d . . . . .
O00W O -0.4405(3) 0.55959(9) 0.2321(2) 0.0720(11) Uani 1 1 d . . . . .
O00X O -0.2758(3) 0.57403(10) 0.3018(2) 0.0693(10) Uani 1 1 d . . . . .
C00Y C 1.5497(2) 0.39949(9) 1.0019(2) 0.0256(7) Uani 1 1 d . . . . .
C00Z C 1.5827(2) 0.43836(9) 1.0158(2) 0.0253(7) Uani 1 1 d . . . . .
C010 C 1.4928(2) 0.32485(9) 0.9784(2) 0.0281(6) Uani 1 1 d . U . . .
C011 C 1.2727(2) 0.30215(9) 0.9151(2) 0.0263(7) Uani 1 1 d . U . . .
C2 C 0.0176(2) 0.72154(9) 0.7546(2) 0.0268(7) Uani 1 1 d . . . . .
C3 C 0.2032(2) 0.69405(9) 0.7734(2) 0.0265(7) Uani 1 1 d . . . . .
C014 C 1.1349(2) 0.35901(9) 0.8902(2) 0.0261(7) Uani 1 1 d . . . . .
C015 C 1.5540(2) 0.46063(9) 1.0803(2) 0.0264(7) Uani 1 1 d . . . . .
H015 H 1.5113 0.4513 1.1135 0.032 Uiso 1 1 calc R . . . .
C016 C 1.2044(2) 0.30467(9) 0.9690(2) 0.0282(8) Uani 1 1 d . . . . .
H016 H 1.2048 0.2874 1.0137 0.034 Uiso 1 1 calc R . . . .
C017 C 1.0210(2) 0.40315(10) 0.7976(2) 0.0301(8) Uani 1 1 d . . . . .
H017 H 1.0331 0.3916 0.7471 0.036 Uiso 1 1 calc R . . . .
C20 C -0.0964(3) 0.59208(10) 0.5370(2) 0.0300(8) Uani 1 1 d . . . . .
C6 C 0.3189(2) 0.63897(9) 0.7169(2) 0.0281(8) Uani 1 1 d . . . . .
C01A C 1.5884(2) 0.49614(9) 1.0949(2) 0.0277(8) Uani 1 1 d . . . . .
H01A H 1.5695 0.5105 1.1385 0.033 Uiso 1 1 calc R . . . .
C01B C 1.3467(2) 0.27173(9) 0.9309(2) 0.0271(8) Uani 1 1 d . . . . .
C10 C -0.0160(3) 0.68997(9) 0.6922(2) 0.0296(6) Uani 1 1 d . U . . .
C01D C 1.4658(2) 0.28439(9) 0.9669(2) 0.0286(8) Uani 1 1 d . . . . .
C01E C 1.2013(3) 0.35602(10) 0.8356(2) 0.0316(8) Uani 1 1 d . . . . .
H01E H 1.2003 0.3731 0.7904 0.038 Uiso 1 1 calc R . . . .
C17 C -0.0727(3) 0.62711(10) 0.5865(2) 0.0300(8) Uani 1 1 d . . . . .
C01G C 0.9591(3) 0.43252(10) 0.7897(2) 0.0315(8) Uani 1 1 d . . . . .
H01G H 0.9290 0.4406 0.7340 0.038 Uiso 1 1 calc R . . . .
C1 C 0.1387(2) 0.72298(9) 0.8013(2) 0.0276(8) Uani 1 1 d . . . . .
C4 C 0.2141(3) 0.65944(10) 0.8133(2) 0.0319(8) Uani 1 1 d . . . . .
H4 H 0.1832 0.6545 0.8598 0.038 Uiso 1 1 calc R . . . .
C01J C 1.0662(2) 0.39028(9) 0.8801(2) 0.0275(8) Uani 1 1 d . . . . .
C01K C 1.5170(2) 0.34502(9) 0.9098(2) 0.0293(6) Uani 1 1 d . U . . .
H01K H 1.5140 0.3338 0.8552 0.035 Uiso 1 1 calc R . . . .
C01L C 1.6448(3) 0.45450(10) 0.9665(2) 0.0306(8) Uani 1 1 d . . . . .
H01L H 1.6648 0.4409 0.9224 0.037 Uiso 1 1 calc R . . . .
C01M C 1.5456(3) 0.38170(10) 0.9210(2) 0.0321(8) Uani 1 1 d . . . . .
H01M H 1.5622 0.3946 0.8742 0.039 Uiso 1 1 calc R . . . .
C12 C 0.3626(3) 0.57217(9) 0.6989(2) 0.0299(8) Uani 1 1 d . . . . .
H12 H 0.3135 0.5649 0.7272 0.036 Uiso 1 1 calc R . . . .
C11 C 0.4188(3) 0.54570(10) 0.6698(2) 0.0326(8) Uani 1 1 d . . . . .
H11 H 0.4070 0.5208 0.6785 0.039 Uiso 1 1 calc R . . . .
C01P C 1.6765(2) 0.49027(10) 0.9828(2) 0.0299(8) Uani 1 1 d . . . . .
H01P H 1.7174 0.5007 0.9493 0.036 Uiso 1 1 calc R . . . .
C5 C 0.2701(3) 0.63207(10) 0.7852(2) 0.0317(8) Uani 1 1 d . . . . .
H5 H 0.2750 0.6089 0.8122 0.038 Uiso 1 1 calc R . . . .
C01R C 1.1365(2) 0.33255(9) 0.9563(2) 0.0297(8) Uani 1 1 d . . . . .
H01R H 1.0911 0.3337 0.9922 0.036 Uiso 1 1 calc R . . . .
C01S C 0.9834(3) 0.43832(10) 0.9422(2) 0.0338(8) Uani 1 1 d . . . . .
H01S H 0.9704 0.4506 0.9914 0.041 Uiso 1 1 calc R . . . .
C01T C 1.4977(3) 0.34216(10) 1.0594(2) 0.0305(8) Uani 1 1 d . . . . .
H01T H 1.4830 0.3289 1.1066 0.037 Uiso 1 1 calc R . . . .
C01U C 1.2694(3) 0.32771(10) 0.8478(2) 0.0320(8) Uani 1 1 d . U . . .
H01U H 1.3132 0.3260 0.8104 0.038 Uiso 1 1 calc R . . . .
C01V C 1.0457(3) 0.40875(10) 0.9536(2) 0.0336(8) Uani 1 1 d . . . . .
H01V H 1.0742 0.4011 1.0101 0.040 Uiso 1 1 calc R . . . .
C01W C 1.5245(2) 0.37905(10) 1.0701(2) 0.0293(8) Uani 1 1 d . . . . .
H01W H 1.5256 0.3904 1.1243 0.035 Uiso 1 1 calc R . . . .
C8 C 0.4543(3) 0.61839(10) 0.6438(3) 0.0348(9) Uani 1 1 d . . . . .
H8 H 0.4681 0.6431 0.6344 0.042 Uiso 1 1 calc R . . . .
C9 C 0.5081(3) 0.59110(10) 0.6160(2) 0.0351(9) Uani 1 1 d . . . . .
H9 H 0.5579 0.5975 0.5877 0.042 Uiso 1 1 calc R . . . .
F01Z F -0.5001(3) 0.60745(11) 0.3648(3) 0.1222(15) Uani 1 1 d . . . . .
C13 C 0.3100(3) 0.67417(10) 0.6787(2) 0.0350(9) Uani 1 1 d . . . . .
H13 H 0.3427 0.6796 0.6336 0.042 Uiso 1 1 calc R . . . .
C15 C 0.0162(3) 0.68475(10) 0.6143(2) 0.0307(6) Uani 1 1 d . U . . .
H15 H 0.0565 0.7023 0.5963 0.037 Uiso 1 1 calc R . . . .
C14 C 0.2535(3) 0.70123(10) 0.7065(3) 0.0352(9) Uani 1 1 d . . . . .
H14 H 0.2490 0.7245 0.6802 0.042 Uiso 1 1 calc R . . . .
C18 C -0.1078(3) 0.63377(11) 0.6635(3) 0.0394(10) Uani 1 1 d . . . . .
H18 H -0.1511 0.6171 0.6799 0.047 Uiso 1 1 calc R . . . .
C22 C -0.1916(3) 0.53720(11) 0.5062(3) 0.0415(10) Uani 1 1 d . . . . .
H22 H -0.2422 0.5226 0.5168 0.050 Uiso 1 1 calc R . . . .
C025 C 1.6888(3) 0.54823(10) 1.0668(3) 0.0358(9) Uani 1 1 d . . . . .
H02A H 1.6369 0.5655 1.0654 0.054 Uiso 1 1 calc GR . . . .
H02B H 1.7256 0.5552 1.0236 0.054 Uiso 1 1 calc GR . . . .
H02C H 1.7295 0.5484 1.1243 0.054 Uiso 1 1 calc GR . . . .
C16 C -0.0111(3) 0.65352(10) 0.5627(2) 0.0348(9) Uani 1 1 d . . . . .
H16 H 0.0123 0.6503 0.5111 0.042 Uiso 1 1 calc R . . . .
C027 C 0.8742(3) 0.48176(10) 0.8520(3) 0.0377(9) Uani 1 1 d . . . . .
H02D H 0.8910 0.4990 0.8102 0.057 Uiso 1 1 calc GR . . . .
H02E H 0.8788 0.4938 0.9080 0.057 Uiso 1 1 calc GR . . . .
H02F H 0.8095 0.4732 0.8316 0.057 Uiso 1 1 calc GR . . . .
C19 C -0.0800(3) 0.66413(11) 0.7151(3) 0.0395(9) Uani 1 1 d . . . . .
H19 H -0.1041 0.6676 0.7663 0.047 Uiso 1 1 calc R . . . .
C21 C -0.1719(3) 0.56973(11) 0.5505(3) 0.0398(9) Uani 1 1 d . . . . .
H21 H -0.2094 0.5771 0.5904 0.048 Uiso 1 1 calc R . . . .
C23 C -0.0438(3) 0.57908(12) 0.4761(3) 0.0473(11) Uani 1 1 d . . . . .
H23 H 0.0076 0.5930 0.4646 0.057 Uiso 1 1 calc R . . . .
C02B C 0.7141(3) 0.61963(11) 0.8459(3) 0.0401(9) Uani 1 1 d . . . . .
C24 C -0.0667(3) 0.54615(12) 0.4327(3) 0.0469(11) Uani 1 1 d . . . . .
H24 H -0.0307 0.5380 0.3922 0.056 Uiso 1 1 calc R . . . .
C27 C 0.5511(3) 0.52615(11) 0.5988(3) 0.0439(10) Uani 1 1 d . . . . .
H27A H 0.6138 0.5263 0.6361 0.066 Uiso 1 1 calc GR . . . .
H27B H 0.5568 0.5310 0.5391 0.066 Uiso 1 1 calc GR . . . .
H27C H 0.5217 0.5024 0.6020 0.066 Uiso 1 1 calc GR . . . .
C28 C -0.1660(3) 0.49089(11) 0.3982(3) 0.0469(11) Uani 1 1 d . . . . .
H28A H -0.2099 0.4770 0.4256 0.070 Uiso 1 1 calc GR . . . .
H28B H -0.1090 0.4765 0.3985 0.070 Uiso 1 1 calc GR . . . .
H28C H -0.1960 0.4966 0.3385 0.070 Uiso 1 1 calc GR . . . .
B02F B 0.0885(3) 0.75599(11) 0.7239(3) 0.0296(9) Uani 1 1 d . . . . .
H02G H 0.1053 0.7578 0.6575 0.036 Uiso 1 1 calc R . . . .
C26 C 0.2381(3) 0.60442(13) 0.4355(3) 0.0513(11) Uani 1 1 d . . . . .
B02H B 1.4273(3) 0.26743(11) 0.8610(3) 0.0308(9) Uani 1 1 d . . . . .
H02H H 1.4237 0.2845 0.8015 0.037 Uiso 1 1 calc R . . . .
B02I B 0.0562(3) 0.70894(11) 0.8644(3) 0.0296(9) Uani 1 1 d . . . . .
H02I H 0.0519 0.6804 0.8885 0.036 Uiso 1 1 calc R . . . .
B02J B 1.4017(3) 0.26460(11) 1.0403(3) 0.0315(9) Uani 1 1 d . . . . .
H02J H 1.3816 0.2798 1.0956 0.038 Uiso 1 1 calc R . . . .
B02K B 0.1542(3) 0.73852(12) 0.9075(3) 0.0330(10) Uani 1 1 d . . . . .
H02K H 0.2134 0.7295 0.9604 0.040 Uiso 1 1 calc R . . . .
B02L B 1.5398(3) 0.25361(11) 0.9279(3) 0.0347(10) Uani 1 1 d . . . . .
H02L H 1.6092 0.2612 0.9113 0.042 Uiso 1 1 calc R . . . .
B02M B 1.3403(3) 0.23256(11) 0.8677(3) 0.0355(10) Uani 1 1 d . . . . .
H02M H 1.2808 0.2266 0.8121 0.043 Uiso 1 1 calc R . . . .
C25 C -0.4123(4) 0.60894(12) 0.3532(3) 0.0589(13) Uani 1 1 d . . . . .
B02O B -0.0285(3) 0.76563(12) 0.7433(3) 0.0329(9) Uani 1 1 d . . . . .
H02O H -0.0878 0.7742 0.6898 0.039 Uiso 1 1 calc R . . . .
B02P B 1.3248(3) 0.23043(11) 0.9784(3) 0.0361(10) Uani 1 1 d . . . . .
H02P H 1.2552 0.2229 0.9948 0.043 Uiso 1 1 calc R . . . .
C02Q C 0.2443(4) 0.63815(13) 0.1725(3) 0.0625(14) Uani 1 1 d . . . . .
H02N H 0.3073 0.6485 0.1958 0.075 Uiso 1 1 calc R . . . .
H02Q H 0.2026 0.6431 0.2139 0.075 Uiso 1 1 calc R . . . .
C02R C 1.0616(4) 0.56839(14) 0.8149(4) 0.0604(13) Uani 1 1 d . . . . .
B02S B -0.0485(3) 0.73633(12) 0.8301(3) 0.0330(9) Uani 1 1 d . . . . .
H02S H -0.1207 0.7258 0.8328 0.040 Uiso 1 1 calc R . . . .
B02T B 1.5233(3) 0.25189(12) 1.0393(3) 0.0377(10) Uani 1 1 d . . . . .
H02T H 1.5822 0.2584 1.0950 0.045 Uiso 1 1 calc R . . . .
B02U B 0.0369(3) 0.74792(11) 0.9272(3) 0.0351(10) Uani 1 1 d . . . . .
H02U H 0.0201 0.7451 0.9933 0.042 Uiso 1 1 calc R . . . .
B02V B 0.0692(3) 0.79539(12) 0.7859(3) 0.0357(10) Uani 1 1 d . . . . .
H02V H 0.0736 0.8236 0.7600 0.043 Uiso 1 1 calc R . . . .
B02W B 1.4619(3) 0.22020(12) 0.8662(3) 0.0387(11) Uani 1 1 d . . . . .
H02W H 1.4814 0.2059 0.8094 0.046 Uiso 1 1 calc R . . . .
B02X B -0.0161(3) 0.78376(12) 0.8521(3) 0.0376(10) Uani 1 1 d . . . . .
H02X H -0.0667 0.8042 0.8695 0.045 Uiso 1 1 calc R . . . .
B02Y B 0.1744(3) 0.76791(11) 0.8204(3) 0.0317(9) Uani 1 1 d . . . . .
H02Y H 0.2467 0.7780 0.8168 0.038 Uiso 1 1 calc R . . . .
B02Z B 1.3982(4) 0.19722(12) 0.9392(3) 0.0411(11) Uani 1 1 d . . . . .
H02Z H 1.3767 0.1680 0.9301 0.049 Uiso 1 1 calc R . . . .
B030 B 1.5209(4) 0.21042(12) 0.9767(3) 0.0401(11) Uani 1 1 d . . . . .
H030 H 1.5785 0.1896 0.9919 0.048 Uiso 1 1 calc R . . . .
B031 B 0.1096(3) 0.78490(12) 0.9002(3) 0.0384(10) Uani 1 1 d . . . . .
H031 H 0.1397 0.8062 0.9487 0.046 Uiso 1 1 calc R . . . .
B032 B 1.4361(4) 0.21728(12) 1.0466(3) 0.0408(11) Uani 1 1 d . . . . .
H032 H 1.4388 0.2011 1.1073 0.049 Uiso 1 1 calc R . . . .
C033 C 0.2032(4) 0.65462(17) 0.0844(4) 0.0868(19) Uani 1 1 d . . . . .
H03A H 0.2436 0.6485 0.0435 0.130 Uiso 1 1 calc GR . . . .
H03B H 0.1998 0.6811 0.0898 0.130 Uiso 1 1 calc GR . . . .
H03C H 0.1398 0.6449 0.0634 0.130 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
S1 O1 1.435(3) . ?
S1 O3 1.436(3) . ?
S1 O2 1.440(3) . ?
S1 C02B 1.822(4) . ?
S002 O007 1.435(3) . ?
S002 O008 1.436(3) . ?
S002 O00O 1.442(3) . ?
S002 C02R 1.821(5) . ?
S2 O4 1.433(3) . ?
S2 O6 1.443(3) . ?
S2 O5 1.380(3) . ?
S2 C26 1.809(5) . ?
S3 O00P 1.433(3) . ?
S3 O00W 1.435(3) . ?
S3 O00X 1.431(4) . ?
S3 C25 1.806(5) . ?
F005 C02B 1.339(4) . ?
F006 C02B 1.343(5) . ?
N00D C01A 1.345(4) . ?
N00D C01P 1.347(4) . ?
N00D C025 1.485(4) . ?
O00F C02Q 1.382(5) . ?
F00G C26 1.344(5) . ?
F00H C26 1.336(5) . ?
F00I C02B 1.316(5) . ?
N00J C01G 1.342(4) . ?
N00J C01S 1.335(4) . ?
N00J C027 1.486(4) . ?
N1 C11 1.343(5) . ?
N1 C9 1.338(5) . ?
N1 C27 1.491(5) . ?
F00M C02R 1.332(5) . ?
N2 C22 1.338(5) . ?
N2 C24 1.327(5) . ?
N2 C28 1.482(5) . ?
F00Q C26 1.321(5) . ?
F00R C25 1.337(5) . ?
F00S C02R 1.352(6) . ?
F00T C02R 1.314(5) . ?
F00U C25 1.308(6) . ?
C7 C6 1.483(5) . ?
C7 C12 1.390(5) . ?
C7 C8 1.408(5) . ?
C00Y C00Z 1.481(5) . ?
C00Y C01M 1.397(5) . ?
C00Y C01W 1.391(5) . ?
C00Z C015 1.403(5) . ?
C00Z C01L 1.399(5) . ?
C010 C01D 1.511(5) . ?
C010 C01K 1.385(5) . ?
C010 C01T 1.389(5) . ?
C011 C016 1.399(5) . ?
C011 C01B 1.505(5) . ?
C011 C01U 1.385(5) . ?
C2 C10 1.508(5) . ?
C2 C1 1.727(5) . ?
C2 B02F 1.724(5) . ?
C2 B02I 1.739(5) . ?
C2 B02O 1.717(5) . ?
C2 B02S 1.720(5) . ?
C3 C1 1.506(5) . ?
C3 C4 1.388(5) . ?
C3 C14 1.391(5) . ?
C014 C01E 1.385(5) . ?
C014 C01J 1.478(5) . ?
C014 C01R 1.396(5) . ?
C015 H015 0.9300 . ?
C015 C01A 1.374(5) . ?
C016 H016 0.9300 . ?
C016 C01R 1.380(5) . ?
C017 H017 0.9300 . ?
C017 C01G 1.367(5) . ?
C017 C01J 1.390(5) . ?
C20 C17 1.482(5) . ?
C20 C21 1.388(5) . ?
C20 C23 1.393(5) . ?
C6 C5 1.395(5) . ?
C6 C13 1.396(5) . ?
C01A H01A 0.9300 . ?
C01B C01D 1.732(5) . ?
C01B B02H 1.727(5) . ?
C01B B02J 1.737(5) . ?
C01B B02M 1.711(5) . ?
C01B B02P 1.718(5) . ?
C10 C15 1.383(5) . ?
C10 C19 1.394(5) . ?
C01D B02H 1.733(5) . ?
C01D B02J 1.740(5) . ?
C01D B02L 1.716(5) . ?
C01D B02T 1.713(5) . ?
C01E H01E 0.9300 . ?
C01E C01U 1.393(5) . ?
C17 C18 1.398(5) . ?
C17 C16 1.390(5) . ?
C01G H01G 0.9300 . ?
C1 B02F 1.739(5) . ?
C1 B02I 1.740(5) . ?
C1 B02K 1.708(5) . ?
C1 B02Y 1.707(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.390(5) . ?
C01J C01V 1.397(5) . ?
C01K H01K 0.9300 . ?
C01K C01M 1.385(5) . ?
C01L H01L 0.9300 . ?
C01L C01P 1.374(5) . ?
C01M H01M 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.375(5) . ?
C11 H11 0.9300 . ?
C01P H01P 0.9300 . ?
C5 H5 0.9300 . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01S C01V 1.374(5) . ?
C01T H01T 0.9300 . ?
C01T C01W 1.386(5) . ?
C01U H01U 0.9300 . ?
C01V H01V 0.9300 . ?
C01W H01W 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.366(5) . ?
C9 H9 0.9300 . ?
F01Z C25 1.293(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.385(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(5) . ?
C14 H14 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.367(5) . ?
C22 H22 0.9300 . ?
C22 C21 1.361(5) . ?
C025 H02A 0.9600 . ?
C025 H02B 0.9600 . ?
C025 H02C 0.9600 . ?
C16 H16 0.9300 . ?
C027 H02D 0.9600 . ?
C027 H02E 0.9600 . ?
C027 H02F 0.9600 . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.372(6) . ?
C24 H24 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
B02F H02G 1.1000 . ?
B02F B02O 1.778(6) . ?
B02F B02V 1.767(6) . ?
B02F B02Y 1.783(6) . ?
B02H H02H 1.1000 . ?
B02H B02L 1.791(6) . ?
B02H B02M 1.780(6) . ?
B02H B02W 1.771(6) . ?
B02I H02I 1.1000 . ?
B02I B02K 1.774(6) . ?
B02I B02S 1.776(6) . ?
B02I B02U 1.761(6) . ?
B02J H02J 1.1000 . ?
B02J B02P 1.792(6) . ?
B02J B02T 1.786(6) . ?
B02J B032 1.774(6) . ?
B02K H02K 1.1000 . ?
B02K B02U 1.780(6) . ?
B02K B02Y 1.781(6) . ?
B02K B031 1.785(6) . ?
B02L H02L 1.1000 . ?
B02L B02T 1.784(6) . ?
B02L B02W 1.780(6) . ?
B02L B030 1.775(6) . ?
B02M H02M 1.1000 . ?
B02M B02P 1.771(6) . ?
B02M B02W 1.785(6) . ?
B02M B02Z 1.780(6) . ?
B02O H02O 1.1000 . ?
B02O B02S 1.775(6) . ?
B02O B02V 1.774(6) . ?
B02O B02X 1.782(6) . ?
B02P H02P 1.1000 . ?
B02P B02Z 1.770(6) . ?
B02P B032 1.780(7) . ?
C02Q H02N 0.9700 . ?
C02Q H02Q 0.9700 . ?
C02Q C033 1.496(7) . ?
B02S H02S 1.1000 . ?
B02S B02U 1.784(6) . ?
B02S B02X 1.788(6) . ?
B02T H02T 1.1000 . ?
B02T B030 1.779(6) . ?
B02T B032 1.777(7) . ?
B02U H02U 1.1000 . ?
B02U B02X 1.801(6) . ?
B02U B031 1.785(6) . ?
B02V H02V 1.1000 . ?
B02V B02X 1.782(6) . ?
B02V B02Y 1.783(6) . ?
B02V B031 1.789(6) . ?
B02W H02W 1.1000 . ?
B02W B02Z 1.783(7) . ?
B02W B030 1.784(7) . ?
B02X H02X 1.1000 . ?
B02X B031 1.790(7) . ?
B02Y H02Y 1.1000 . ?
B02Y B031 1.786(6) . ?
B02Z H02Z 1.1000 . ?
B02Z B030 1.786(7) . ?
B02Z B032 1.794(7) . ?
B030 H030 1.1000 . ?
B030 B032 1.784(7) . ?
B031 H031 1.1000 . ?
B032 H032 1.1000 . ?
C033 H03A 0.9600 . ?
C033 H03B 0.9600 . ?
C033 H03C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 O3 114.72(16) . . ?
O1 S1 O2 116.13(17) . . ?
O1 S1 C02B 103.56(17) . . ?
O3 S1 O2 114.67(17) . . ?
O3 S1 C02B 102.75(18) . . ?
O2 S1 C02B 102.35(18) . . ?
O007 S002 O008 116.20(16) . . ?
O007 S002 O00O 115.41(17) . . ?
O007 S002 C02R 102.47(19) . . ?
O008 S002 O00O 114.14(17) . . ?
O008 S002 C02R 103.5(2) . . ?
O00O S002 C02R 102.4(2) . . ?
O4 S2 O6 114.74(17) . . ?
O4 S2 C26 104.83(19) . . ?
O6 S2 C26 101.9(2) . . ?
O5 S2 O4 113.67(19) . . ?
O5 S2 O6 114.76(19) . . ?
O5 S2 C26 105.1(2) . . ?
O00P S3 O00W 113.7(2) . . ?
O00P S3 C25 103.4(2) . . ?
O00W S3 C25 103.7(2) . . ?
O00X S3 O00P 114.3(2) . . ?
O00X S3 O00W 115.7(2) . . ?
O00X S3 C25 104.1(2) . . ?
C01A N00D C01P 120.5(3) . . ?
C01A N00D C025 119.7(3) . . ?
C01P N00D C025 119.8(3) . . ?
C01G N00J C027 119.8(3) . . ?
C01S N00J C01G 120.6(3) . . ?
C01S N00J C027 119.6(3) . . ?
C11 N1 C27 120.0(3) . . ?
C9 N1 C11 120.1(3) . . ?
C9 N1 C27 119.9(3) . . ?
C22 N2 C28 119.7(3) . . ?
C24 N2 C22 119.9(3) . . ?
C24 N2 C28 120.3(3) . . ?
C12 C7 C6 122.4(3) . . ?
C12 C7 C8 116.1(3) . . ?
C8 C7 C6 121.5(3) . . ?
C01M C00Y C00Z 121.5(3) . . ?
C01W C00Y C00Z 120.8(3) . . ?
C01W C00Y C01M 117.7(3) . . ?
C015 C00Z C00Y 121.2(3) . . ?
C01L C00Z C00Y 122.0(3) . . ?
C01L C00Z C015 116.8(3) . . ?
C01K C010 C01D 120.9(3) . . ?
C01K C010 C01T 118.6(3) . . ?
C01T C010 C01D 120.5(3) . . ?
C016 C011 C01B 119.5(3) . . ?
C01U C011 C016 118.7(3) . . ?
C01U C011 C01B 121.8(3) . . ?
C10 C2 C1 116.9(3) . . ?
C10 C2 B02F 119.8(3) . . ?
C10 C2 B02I 115.2(3) . . ?
C10 C2 B02O 124.7(3) . . ?
C10 C2 B02S 121.5(3) . . ?
C1 C2 B02I 60.2(2) . . ?
B02F C2 C1 60.5(2) . . ?
B02F C2 B02I 111.7(3) . . ?
B02O C2 C1 110.0(3) . . ?
B02O C2 B02F 62.2(2) . . ?
B02O C2 B02I 112.5(3) . . ?
B02O C2 B02S 62.2(2) . . ?
B02S C2 C1 109.7(3) . . ?
B02S C2 B02F 112.9(3) . . ?
B02S C2 B02I 61.8(2) . . ?
C4 C3 C1 121.1(3) . . ?
C4 C3 C14 118.0(3) . . ?
C14 C3 C1 120.8(3) . . ?
C01E C014 C01J 120.5(3) . . ?
C01E C014 C01R 118.6(3) . . ?
C01R C014 C01J 120.9(3) . . ?
C00Z C015 H015 119.7 . . ?
C01A C015 C00Z 120.5(3) . . ?
C01A C015 H015 119.7 . . ?
C011 C016 H016 119.7 . . ?
C01R C016 C011 120.5(3) . . ?
C01R C016 H016 119.7 . . ?
C01G C017 H017 119.5 . . ?
C01G C017 C01J 120.9(3) . . ?
C01J C017 H017 119.5 . . ?
C21 C20 C17 121.4(3) . . ?
C21 C20 C23 115.9(3) . . ?
C23 C20 C17 122.7(3) . . ?
C5 C6 C7 120.5(3) . . ?
C5 C6 C13 117.8(3) . . ?
C13 C6 C7 121.7(3) . . ?
N00D C01A C015 120.8(3) . . ?
N00D C01A H01A 119.6 . . ?
C015 C01A H01A 119.6 . . ?
C011 C01B C01D 117.6(3) . . ?
C011 C01B B02H 119.4(3) . . ?
C011 C01B B02J 115.5(3) . . ?
C011 C01B B02M 123.6(3) . . ?
C011 C01B B02P 121.6(3) . . ?
C01D C01B B02J 60.2(2) . . ?
B02H C01B C01D 60.1(2) . . ?
B02H C01B B02J 111.7(3) . . ?
B02M C01B C01D 109.9(3) . . ?
B02M C01B B02H 62.3(2) . . ?
B02M C01B B02J 113.4(3) . . ?
B02M C01B B02P 62.2(2) . . ?
B02P C01B C01D 109.7(3) . . ?
B02P C01B B02H 112.8(3) . . ?
B02P C01B B02J 62.5(2) . . ?
C15 C10 C2 122.9(3) . . ?
C15 C10 C19 118.2(3) . . ?
C19 C10 C2 118.8(3) . . ?
C010 C01D C01B 120.0(3) . . ?
C010 C01D B02H 118.5(3) . . ?
C010 C01D B02J 118.2(3) . . ?
C010 C01D B02L 120.6(3) . . ?
C010 C01D B02T 120.6(3) . . ?
C01B C01D B02H 59.8(2) . . ?
C01B C01D B02J 60.0(2) . . ?
B02H C01D B02J 111.3(3) . . ?
B02L C01D C01B 109.9(3) . . ?
B02L C01D B02H 62.6(2) . . ?
B02L C01D B02J 113.4(3) . . ?
B02T C01D C01B 109.7(3) . . ?
B02T C01D B02H 113.4(3) . . ?
B02T C01D B02J 62.3(2) . . ?
B02T C01D B02L 62.7(2) . . ?
C014 C01E H01E 119.6 . . ?
C014 C01E C01U 120.7(3) . . ?
C01U C01E H01E 119.6 . . ?
C18 C17 C20 120.3(3) . . ?
C16 C17 C20 122.6(3) . . ?
C16 C17 C18 117.1(3) . . ?
N00J C01G C017 120.4(3) . . ?
N00J C01G H01G 119.8 . . ?
C017 C01G H01G 119.8 . . ?
C2 C1 B02F 59.6(2) . . ?
C2 C1 B02I 60.2(2) . . ?
C3 C1 C2 117.9(3) . . ?
C3 C1 B02F 117.8(3) . . ?
C3 C1 B02I 118.2(3) . . ?
C3 C1 B02K 122.2(3) . . ?
C3 C1 B02Y 122.2(3) . . ?
B02F C1 B02I 110.9(3) . . ?
B02K C1 C2 109.9(3) . . ?
B02K C1 B02F 113.3(3) . . ?
B02K C1 B02I 61.9(2) . . ?
B02Y C1 C2 109.7(3) . . ?
B02Y C1 B02F 62.3(2) . . ?
B02Y C1 B02I 112.9(3) . . ?
B02Y C1 B02K 62.9(2) . . ?
C3 C4 H4 119.3 . . ?
C3 C4 C5 121.4(3) . . ?
C5 C4 H4 119.3 . . ?
C017 C01J C014 121.8(3) . . ?
C017 C01J C01V 117.1(3) . . ?
C01V C01J C014 121.1(3) . . ?
C010 C01K H01K 119.4 . . ?
C010 C01K C01M 121.1(3) . . ?
C01M C01K H01K 119.4 . . ?
C00Z C01L H01L 119.7 . . ?
C01P C01L C00Z 120.6(3) . . ?
C01P C01L H01L 119.7 . . ?
C00Y C01M H01M 119.6 . . ?
C01K C01M C00Y 120.7(3) . . ?
C01K C01M H01M 119.6 . . ?
C7 C12 H12 119.5 . . ?
C11 C12 C7 120.9(3) . . ?
C11 C12 H12 119.5 . . ?
N1 C11 C12 121.0(3) . . ?
N1 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
N00D C01P C01L 120.8(3) . . ?
N00D C01P H01P 119.6 . . ?
C01L C01P H01P 119.6 . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C014 C01R H01R 119.6 . . ?
C016 C01R C014 120.9(3) . . ?
C016 C01R H01R 119.6 . . ?
N00J C01S H01S 119.4 . . ?
N00J C01S C01V 121.1(3) . . ?
C01V C01S H01S 119.4 . . ?
C010 C01T H01T 119.9 . . ?
C01W C01T C010 120.3(3) . . ?
C01W C01T H01T 119.9 . . ?
C011 C01U C01E 120.7(3) . . ?
C011 C01U H01U 119.7 . . ?
C01E C01U H01U 119.7 . . ?
C01J C01V H01V 120.1 . . ?
C01S C01V C01J 119.8(3) . . ?
C01S C01V H01V 120.1 . . ?
C00Y C01W H01W 119.2 . . ?
C01T C01W C00Y 121.6(3) . . ?
C01T C01W H01W 119.2 . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.5 . . ?
N1 C9 C8 121.1(3) . . ?
N1 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C6 C13 H13 119.3 . . ?
C14 C13 C6 121.3(3) . . ?
C14 C13 H13 119.3 . . ?
C10 C15 H15 119.7 . . ?
C10 C15 C16 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C3 C14 H14 119.6 . . ?
C13 C14 C3 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.2 . . ?
N2 C22 H22 119.3 . . ?
N2 C22 C21 121.4(4) . . ?
C21 C22 H22 119.3 . . ?
N00D C025 H02A 109.5 . . ?
N00D C025 H02B 109.5 . . ?
N00D C025 H02C 109.5 . . ?
H02A C025 H02B 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
N00J C027 H02D 109.5 . . ?
N00J C027 H02E 109.5 . . ?
N00J C027 H02F 109.5 . . ?
H02D C027 H02E 109.5 . . ?
H02D C027 H02F 109.5 . . ?
H02E C027 H02F 109.5 . . ?
C10 C19 H19 119.5 . . ?
C18 C19 C10 121.0(3) . . ?
C18 C19 H19 119.5 . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.5 . . ?
C20 C23 H23 119.5 . . ?
C24 C23 C20 121.1(4) . . ?
C24 C23 H23 119.5 . . ?
F005 C02B S1 111.0(3) . . ?
F005 C02B F006 106.8(3) . . ?
F006 C02B S1 110.5(3) . . ?
F00I C02B S1 112.5(3) . . ?
F00I C02B F005 107.3(3) . . ?
F00I C02B F006 108.6(3) . . ?
N2 C24 C23 120.8(4) . . ?
N2 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
N1 C27 H27A 109.5 . . ?
N1 C27 H27B 109.5 . . ?
N1 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C2 B02F C1 59.8(2) . . ?
C2 B02F H02G 123.1 . . ?
C2 B02F B02O 58.7(2) . . ?
C2 B02F B02V 105.6(3) . . ?
C2 B02F B02Y 106.4(3) . . ?
C1 B02F H02G 123.4 . . ?
C1 B02F B02O 106.6(3) . . ?
C1 B02F B02V 105.3(3) . . ?
C1 B02F B02Y 58.0(2) . . ?
B02O B02F H02G 121.7 . . ?
B02O B02F B02Y 108.5(3) . . ?
B02V B02F H02G 122.8 . . ?
B02V B02F B02O 60.1(2) . . ?
B02V B02F B02Y 60.3(2) . . ?
B02Y B02F H02G 122.0 . . ?
F00G C26 S2 111.3(3) . . ?
F00H C26 S2 110.7(3) . . ?
F00H C26 F00G 106.3(4) . . ?
F00Q C26 S2 112.7(3) . . ?
F00Q C26 F00G 106.7(4) . . ?
F00Q C26 F00H 108.8(4) . . ?
C01B B02H C01D 60.1(2) . . ?
C01B B02H H02H 123.0 . . ?
C01B B02H B02L 106.7(3) . . ?
C01B B02H B02M 58.4(2) . . ?
C01B B02H B02W 105.6(3) . . ?
C01D B02H H02H 123.2 . . ?
C01D B02H B02L 58.2(2) . . ?
C01D B02H B02M 106.8(3) . . ?
C01D B02H B02W 105.3(3) . . ?
B02L B02H H02H 121.9 . . ?
B02M B02H H02H 121.7 . . ?
B02M B02H B02L 108.5(3) . . ?
B02W B02H H02H 122.9 . . ?
B02W B02H B02L 60.0(2) . . ?
B02W B02H B02M 60.4(2) . . ?
C2 B02I C1 59.5(2) . . ?
C2 B02I H02I 123.2 . . ?
C2 B02I B02K 106.4(3) . . ?
C2 B02I B02S 58.6(2) . . ?
C2 B02I B02U 106.0(3) . . ?
C1 B02I H02I 123.4 . . ?
C1 B02I B02K 58.2(2) . . ?
C1 B02I B02S 106.6(3) . . ?
C1 B02I B02U 105.7(3) . . ?
B02K B02I H02I 121.8 . . ?
B02K B02I B02S 108.9(3) . . ?
B02S B02I H02I 121.5 . . ?
B02U B02I H02I 122.4 . . ?
B02U B02I B02K 60.5(2) . . ?
B02U B02I B02S 60.6(2) . . ?
C01B B02J C01D 59.7(2) . . ?
C01B B02J H02J 123.3 . . ?
C01B B02J B02P 58.2(2) . . ?
C01B B02J B02T 106.2(3) . . ?
C01B B02J B032 105.2(3) . . ?
C01D B02J H02J 123.5 . . ?
C01D B02J B02P 106.0(3) . . ?
C01D B02J B02T 58.1(2) . . ?
C01D B02J B032 104.9(3) . . ?
B02P B02J H02J 122.2 . . ?
B02T B02J H02J 122.2 . . ?
B02T B02J B02P 107.8(3) . . ?
B032 B02J H02J 123.1 . . ?
B032 B02J B02P 59.9(3) . . ?
B032 B02J B02T 59.9(3) . . ?
C1 B02K B02I 59.9(2) . . ?
C1 B02K H02K 123.5 . . ?
C1 B02K B02U 106.3(3) . . ?
C1 B02K B02Y 58.5(2) . . ?
C1 B02K B031 105.7(3) . . ?
B02I B02K H02K 121.8 . . ?
B02I B02K B02U 59.4(2) . . ?
B02I B02K B02Y 107.8(3) . . ?
B02I B02K B031 107.4(3) . . ?
B02U B02K H02K 122.1 . . ?
B02U B02K B02Y 108.1(3) . . ?
B02U B02K B031 60.1(2) . . ?
B02Y B02K H02K 121.8 . . ?
B02Y B02K B031 60.1(2) . . ?
B031 B02K H02K 122.3 . . ?
C01D B02L B02H 59.2(2) . . ?
C01D B02L H02L 124.0 . . ?
C01D B02L B02T 58.6(2) . . ?
C01D B02L B02W 105.7(3) . . ?
C01D B02L B030 105.4(3) . . ?
B02H B02L H02L 122.1 . . ?
B02T B02L B02H 107.3(3) . . ?
B02T B02L H02L 121.9 . . ?
B02W B02L B02H 59.5(2) . . ?
B02W B02L H02L 122.1 . . ?
B02W B02L B02T 108.0(3) . . ?
B030 B02L B02H 107.4(3) . . ?
B030 B02L H02L 122.3 . . ?
B030 B02L B02T 60.0(3) . . ?
B030 B02L B02W 60.2(3) . . ?
C01B B02M B02H 59.3(2) . . ?
C01B B02M H02M 123.7 . . ?
C01B B02M B02P 59.1(2) . . ?
C01B B02M B02W 105.7(3) . . ?
C01B B02M B02Z 105.7(3) . . ?
B02H B02M H02M 121.8 . . ?
B02H B02M B02W 59.6(2) . . ?
B02H B02M B02Z 107.6(3) . . ?
B02P B02M B02H 107.8(3) . . ?
B02P B02M H02M 121.7 . . ?
B02P B02M B02W 107.7(3) . . ?
B02P B02M B02Z 59.8(2) . . ?
B02W B02M H02M 122.3 . . ?
B02Z B02M H02M 122.3 . . ?
B02Z B02M B02W 60.0(3) . . ?
F00R C25 S3 111.2(3) . . ?
F00U C25 S3 111.7(4) . . ?
F00U C25 F00R 107.0(4) . . ?
F01Z C25 S3 113.2(4) . . ?
F01Z C25 F00R 106.8(5) . . ?
F01Z C25 F00U 106.7(4) . . ?
C2 B02O B02F 59.1(2) . . ?
C2 B02O H02O 123.7 . . ?
C2 B02O B02S 59.0(2) . . ?
C2 B02O B02V 105.6(3) . . ?
C2 B02O B02X 106.2(3) . . ?
B02F B02O H02O 121.8 . . ?
B02F B02O B02X 108.0(3) . . ?
B02S B02O B02F 107.7(3) . . ?
B02S B02O H02O 121.6 . . ?
B02S B02O B02X 60.4(2) . . ?
B02V B02O B02F 59.6(2) . . ?
B02V B02O H02O 122.3 . . ?
B02V B02O B02S 108.0(3) . . ?
B02V B02O B02X 60.1(3) . . ?
B02X B02O H02O 121.8 . . ?
C01B B02P B02J 59.3(2) . . ?
C01B B02P B02M 58.7(2) . . ?
C01B B02P H02P 124.0 . . ?
C01B B02P B02Z 105.8(3) . . ?
C01B B02P B032 105.8(3) . . ?
B02J B02P H02P 121.7 . . ?
B02M B02P B02J 108.0(3) . . ?
B02M B02P H02P 121.4 . . ?
B02M B02P B032 108.7(3) . . ?
B02Z B02P B02J 108.2(3) . . ?
B02Z B02P B02M 60.3(2) . . ?
B02Z B02P H02P 121.7 . . ?
B02Z B02P B032 60.7(3) . . ?
B032 B02P B02J 59.5(2) . . ?
B032 B02P H02P 121.9 . . ?
O00F C02Q H02N 110.5 . . ?
O00F C02Q H02Q 110.5 . . ?
O00F C02Q C033 106.0(4) . . ?
H02N C02Q H02Q 108.7 . . ?
C033 C02Q H02N 110.5 . . ?
C033 C02Q H02Q 110.5 . . ?
F00M C02R S002 110.3(3) . . ?
F00M C02R F00S 108.1(4) . . ?
F00S C02R S002 109.4(4) . . ?
F00T C02R S002 112.2(3) . . ?
F00T C02R F00M 109.6(4) . . ?
F00T C02R F00S 107.0(4) . . ?
C2 B02S B02I 59.6(2) . . ?
C2 B02S B02O 58.8(2) . . ?
C2 B02S H02S 123.7 . . ?
C2 B02S B02U 105.9(3) . . ?
C2 B02S B02X 105.8(3) . . ?
B02I B02S H02S 121.7 . . ?
B02I B02S B02U 59.3(2) . . ?
B02I B02S B02X 107.9(3) . . ?
B02O B02S B02I 108.0(3) . . ?
B02O B02S H02S 121.6 . . ?
B02O B02S B02U 108.3(3) . . ?
B02O B02S B02X 60.0(2) . . ?
B02U B02S H02S 122.1 . . ?
B02U B02S B02X 60.5(2) . . ?
B02X B02S H02S 122.0 . . ?
C01D B02T B02J 59.6(2) . . ?
C01D B02T B02L 58.7(2) . . ?
C01D B02T H02T 123.8 . . ?
C01D B02T B030 105.4(3) . . ?
C01D B02T B032 106.0(3) . . ?
B02J B02T H02T 121.5 . . ?
B02L B02T B02J 108.0(3) . . ?
B02L B02T H02T 121.7 . . ?
B030 B02T B02J 107.8(3) . . ?
B030 B02T B02L 59.8(2) . . ?
B030 B02T H02T 122.4 . . ?
B032 B02T B02J 59.7(2) . . ?
B032 B02T B02L 108.1(3) . . ?
B032 B02T H02T 122.0 . . ?
B032 B02T B030 60.2(3) . . ?
B02I B02U B02K 60.1(2) . . ?
B02I B02U B02S 60.1(2) . . ?
B02I B02U H02U 121.6 . . ?
B02I B02U B02X 108.0(3) . . ?
B02I B02U B031 108.0(3) . . ?
B02K B02U B02S 108.3(3) . . ?
B02K B02U H02U 121.5 . . ?
B02K B02U B02X 108.2(3) . . ?
B02K B02U B031 60.1(2) . . ?
B02S B02U H02U 121.7 . . ?
B02S B02U B02X 59.8(2) . . ?
B02S B02U B031 107.8(3) . . ?
B02X B02U H02U 121.8 . . ?
B031 B02U H02U 121.8 . . ?
B031 B02U B02X 59.9(3) . . ?
B02F B02V B02O 60.3(2) . . ?
B02F B02V H02V 121.4 . . ?
B02F B02V B02X 108.5(3) . . ?
B02F B02V B02Y 60.3(2) . . ?
B02F B02V B031 108.2(3) . . ?
B02O B02V H02V 121.4 . . ?
B02O B02V B02X 60.1(2) . . ?
B02O B02V B02Y 108.7(3) . . ?
B02O B02V B031 108.3(3) . . ?
B02X B02V H02V 121.4 . . ?
B02X B02V B02Y 108.6(3) . . ?
B02X B02V B031 60.2(3) . . ?
B02Y B02V H02V 121.3 . . ?
B02Y B02V B031 60.0(2) . . ?
B031 B02V H02V 121.7 . . ?
B02H B02W B02L 60.6(2) . . ?
B02H B02W B02M 60.1(2) . . ?
B02H B02W H02W 121.7 . . ?
B02H B02W B02Z 107.8(3) . . ?
B02H B02W B030 107.9(3) . . ?
B02L B02W B02M 108.8(3) . . ?
B02L B02W H02W 121.2 . . ?
B02L B02W B02Z 108.3(3) . . ?
B02L B02W B030 59.7(3) . . ?
B02M B02W H02W 121.5 . . ?
B02Z B02W B02M 59.9(3) . . ?
B02Z B02W H02W 121.8 . . ?
B02Z B02W B030 60.1(3) . . ?
B030 B02W B02M 108.0(3) . . ?
B030 B02W H02W 121.9 . . ?
B02O B02X B02S 59.6(2) . . ?
B02O B02X B02U 107.2(3) . . ?
B02O B02X H02X 122.0 . . ?
B02O B02X B031 107.8(3) . . ?
B02S B02X B02U 59.6(2) . . ?
B02S B02X H02X 122.3 . . ?
B02S B02X B031 107.4(3) . . ?
B02U B02X H02X 122.3 . . ?
B02V B02X B02O 59.7(2) . . ?
B02V B02X B02S 107.1(3) . . ?
B02V B02X B02U 107.2(3) . . ?
B02V B02X H02X 122.1 . . ?
B02V B02X B031 60.1(3) . . ?
B031 B02X B02U 59.6(2) . . ?
B031 B02X H02X 121.8 . . ?
C1 B02Y B02F 59.7(2) . . ?
C1 B02Y B02K 58.6(2) . . ?
C1 B02Y B02V 106.0(3) . . ?
C1 B02Y H02Y 123.6 . . ?
C1 B02Y B031 105.7(3) . . ?
B02F B02Y H02Y 121.8 . . ?
B02F B02Y B031 107.6(3) . . ?
B02K B02Y B02F 107.7(3) . . ?
B02K B02Y B02V 108.0(3) . . ?
B02K B02Y H02Y 121.8 . . ?
B02K B02Y B031 60.1(2) . . ?
B02V B02Y B02F 59.4(2) . . ?
B02V B02Y H02Y 122.2 . . ?
B02V B02Y B031 60.2(2) . . ?
B031 B02Y H02Y 122.2 . . ?
B02M B02Z B02W 60.1(3) . . ?
B02M B02Z H02Z 121.7 . . ?
B02M B02Z B030 108.1(3) . . ?
B02M B02Z B032 107.7(3) . . ?
B02P B02Z B02M 59.9(2) . . ?
B02P B02Z B02W 107.9(3) . . ?
B02P B02Z H02Z 121.8 . . ?
B02P B02Z B030 107.9(3) . . ?
B02P B02Z B032 59.9(3) . . ?
B02W B02Z H02Z 121.8 . . ?
B02W B02Z B030 60.0(3) . . ?
B02W B02Z B032 107.6(3) . . ?
B030 B02Z H02Z 121.7 . . ?
B030 B02Z B032 59.8(3) . . ?
B032 B02Z H02Z 122.1 . . ?
B02L B030 B02T 60.2(2) . . ?
B02L B030 B02W 60.0(2) . . ?
B02L B030 B02Z 108.4(3) . . ?
B02L B030 H030 121.5 . . ?
B02L B030 B032 108.1(3) . . ?
B02T B030 B02W 108.1(3) . . ?
B02T B030 B02Z 108.3(3) . . ?
B02T B030 H030 121.6 . . ?
B02T B030 B032 59.8(3) . . ?
B02W B030 B02Z 59.9(3) . . ?
B02W B030 H030 121.8 . . ?
B02W B030 B032 108.0(3) . . ?
B02Z B030 H030 121.4 . . ?
B032 B030 B02Z 60.3(3) . . ?
B032 B030 H030 121.7 . . ?
B02K B031 B02V 107.5(3) . . ?
B02K B031 B02X 108.4(3) . . ?
B02K B031 B02Y 59.9(2) . . ?
B02K B031 H031 121.8 . . ?
B02U B031 B02K 59.8(2) . . ?
B02U B031 B02V 107.6(3) . . ?
B02U B031 B02X 60.5(3) . . ?
B02U B031 B02Y 107.7(3) . . ?
B02U B031 H031 121.8 . . ?
B02V B031 B02X 59.7(3) . . ?
B02V B031 H031 122.2 . . ?
B02X B031 H031 121.4 . . ?
B02Y B031 B02V 59.8(2) . . ?
B02Y B031 B02X 108.1(3) . . ?
B02Y B031 H031 121.9 . . ?
B02J B032 B02P 60.6(2) . . ?
B02J B032 B02T 60.4(2) . . ?
B02J B032 B02Z 108.0(3) . . ?
B02J B032 B030 108.1(3) . . ?
B02J B032 H032 121.3 . . ?
B02P B032 B02Z 59.4(3) . . ?
B02P B032 B030 107.6(3) . . ?
B02P B032 H032 121.6 . . ?
B02T B032 B02P 108.7(3) . . ?
B02T B032 B02Z 108.1(3) . . ?
B02T B032 B030 60.0(3) . . ?
B02T B032 H032 121.3 . . ?
B02Z B032 H032 122.0 . . ?
B030 B032 B02Z 59.9(3) . . ?
B030 B032 H032 122.0 . . ?
C02Q C033 H03A 109.5 . . ?
C02Q C033 H03B 109.5 . . ?
C02Q C033 H03C 109.5 . . ?
H03A C033 H03B 109.5 . . ?
H03A C033 H03C 109.5 . . ?
H03B C033 H03C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
