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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_bww18369
_database_code_depnum_ccdc_archive 'CCDC 1962413'
loop_
_audit_author_name
_audit_author_address
'han zhang'
;beijing normal university
China
;
_audit_update_record             
;
2019-10-30 deposited with the CCDC.	2019-11-28 downloaded from the CCDC.
;
_audit_creation_date             2018-07-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 B F2 N O2'
_chemical_formula_sum            'C28 H22 B F2 N O2'
_chemical_formula_weight         453.27
_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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6654(19)
_cell_length_b                   10.237(2)
_cell_length_c                   23.230(5)
_cell_angle_alpha                95.58(3)
_cell_angle_beta                 93.98(3)
_cell_angle_gamma                96.58(3)
_cell_volume                     2265.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6259
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      1.7678
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23569
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.518
_diffrn_reflns_theta_min         2.014
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'multiwire proportional'
_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                8316
_reflns_number_total             10272
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         10272
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1085
_refine_ls_R_factor_gt           0.0855
_refine_ls_restrained_S_all      1.202
_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)+(0.0365P)²+1.2324P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1563
_refine_ls_wR_factor_ref         0.1687
_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. Uiso/Uaniso restraints and constraints
C51A \\sim C51 \\sim C52A \\sim C52 \\sim C49 \\sim C49A \\sim C48A \\sim C48:
within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C51A) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C52A)
\\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C48A) \\sim Ueq, Uanis(C49A) \\sim Ueq,
Uanis(C49) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3. Others
 Sof(C48A)=Sof(H48A)=Sof(C49A)=Sof(H49A)=Sof(C51A)=Sof(H51A)=Sof(C52A)=
 Sof(H52A)=1-FVAR(1)
 Sof(C48)=Sof(H48)=Sof(C49)=Sof(H49)=Sof(C51)=Sof(H51)=Sof(C52)=Sof(H52)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23),
  C24(H24), C26(H26), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C45(H45),
  C46(H46), C48(H48), C49(H49), C51(H51), C52(H52), C54(H54), C48A(H48A),
 C49A(H49A), C51A(H51A), C52A(H52A)
4.b Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C56(H56A,H56B,H56C)
;
_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
F1 F 0.65196(16) -0.17735(14) 1.14522(7) 0.0395(4) Uani 1 1 d . . . . .
F2 F 0.51172(17) -0.02189(16) 1.12607(7) 0.0450(4) Uani 1 1 d . . . . .
O1 O 0.7109(2) -0.03684(18) 1.07625(8) 0.0420(5) Uani 1 1 d . . . . .
O2 O 0.72530(19) 0.04275(17) 1.17954(7) 0.0345(4) Uani 1 1 d . . . . .
N1 N 1.0205(2) 0.1143(2) 0.65590(9) 0.0337(5) Uani 1 1 d . . . . .
C1 C 1.1590(3) 0.0961(3) 0.64356(11) 0.0308(5) Uani 1 1 d . . . . .
C2 C 1.2243(3) -0.0011(3) 0.66840(13) 0.0469(8) Uani 1 1 d . . . . .
H2 H 1.174889 -0.055881 0.692814 0.056 Uiso 1 1 calc R . . . .
C3 C 1.3597(3) -0.0192(3) 0.65817(15) 0.0536(8) Uani 1 1 d . . . . .
H3 H 1.402796 -0.085755 0.675846 0.064 Uiso 1 1 calc R . . . .
C4 C 1.4332(3) 0.0578(3) 0.62280(14) 0.0460(7) Uani 1 1 d . . . . .
H4 H 1.526733 0.045255 0.615906 0.055 Uiso 1 1 calc R . . . .
C5 C 1.3685(3) 0.1540(3) 0.59731(14) 0.0473(8) Uani 1 1 d . . . . .
H5 H 1.417961 0.206983 0.572237 0.057 Uiso 1 1 calc R . . . .
C6 C 1.2328(3) 0.1742(3) 0.60779(13) 0.0405(7) Uani 1 1 d . . . . .
H6 H 1.190304 0.241567 0.590451 0.049 Uiso 1 1 calc R . . . .
C7 C 0.9271(3) 0.1599(2) 0.61444(11) 0.0300(5) Uani 1 1 d . . . . .
C8 C 0.9189(3) 0.1073(3) 0.55646(11) 0.0380(6) Uani 1 1 d . . . . .
H8 H 0.976443 0.041868 0.544794 0.046 Uiso 1 1 calc R . . . .
C9 C 0.8273(3) 0.1498(3) 0.51577(13) 0.0453(7) Uani 1 1 d . . . . .
H9 H 0.822955 0.113864 0.476321 0.054 Uiso 1 1 calc R . . . .
C10 C 0.7423(3) 0.2441(3) 0.53223(14) 0.0479(8) Uani 1 1 d . . . . .
H10 H 0.679118 0.273023 0.504372 0.058 Uiso 1 1 calc R . . . .
C11 C 0.7503(3) 0.2960(3) 0.58976(14) 0.0488(8) Uani 1 1 d . . . . .
H11 H 0.691823 0.360658 0.601357 0.059 Uiso 1 1 calc R . . . .
C12 C 0.8422(3) 0.2549(3) 0.63067(12) 0.0378(6) Uani 1 1 d . . . . .
H12 H 0.847031 0.292047 0.669971 0.045 Uiso 1 1 calc R . . . .
C13 C 0.9841(3) 0.1102(3) 0.71418(11) 0.0306(5) Uani 1 1 d . . . . .
C14 C 1.0720(3) 0.1787(3) 0.75977(12) 0.0425(7) Uani 1 1 d . . . . .
H14 H 1.155489 0.229967 0.751908 0.051 Uiso 1 1 calc R . . . .
C15 C 1.0390(3) 0.1728(3) 0.81640(11) 0.0402(7) Uani 1 1 d . . . . .
H15 H 1.099647 0.221816 0.846881 0.048 Uiso 1 1 calc R . . . .
C16 C 0.9200(2) 0.0973(2) 0.82990(10) 0.0277(5) Uani 1 1 d . . . . .
C17 C 0.8326(3) 0.0283(3) 0.78388(11) 0.0346(6) Uani 1 1 d . . . . .
H17 H 0.750122 -0.024391 0.791857 0.042 Uiso 1 1 calc R . . . .
C18 C 0.8635(3) 0.0351(3) 0.72667(11) 0.0330(6) Uani 1 1 d . . . . .
H18 H 0.801819 -0.011927 0.696031 0.040 Uiso 1 1 calc R . . . .
C19 C 0.8898(2) 0.0883(2) 0.89147(10) 0.0269(5) Uani 1 1 d . . . . .
C20 C 0.9316(3) 0.1952(3) 0.93372(11) 0.0316(6) Uani 1 1 d . . . . .
H20 H 0.979442 0.274262 0.922824 0.038 Uiso 1 1 calc R . . . .
C21 C 0.9044(3) 0.1878(3) 0.99103(11) 0.0318(6) Uani 1 1 d . . . . .
H21 H 0.935466 0.260711 1.019212 0.038 Uiso 1 1 calc R . . . .
C22 C 0.8316(3) 0.0740(2) 1.00768(10) 0.0284(5) Uani 1 1 d . . . . .
C23 C 0.7904(3) -0.0327(3) 0.96563(11) 0.0346(6) Uani 1 1 d . . . . .
H23 H 0.741521 -0.111362 0.976371 0.041 Uiso 1 1 calc R . . . .
C24 C 0.8196(3) -0.0256(3) 0.90864(11) 0.0336(6) Uani 1 1 d . . . . .
H24 H 0.791334 -0.099799 0.880769 0.040 Uiso 1 1 calc R . . . .
C25 C 0.7950(3) 0.0672(2) 1.06754(11) 0.0284(5) Uani 1 1 d . . . . .
C26 C 0.8465(3) 0.1600(3) 1.11337(10) 0.0306(6) Uani 1 1 d . . . . .
H26 H 0.905753 0.236718 1.106633 0.037 Uiso 1 1 calc R . . . .
C27 C 0.8122(2) 0.1416(2) 1.16898(10) 0.0272(5) Uani 1 1 d . . . . .
C28 C 0.8760(3) 0.2307(3) 1.22064(11) 0.0329(6) Uani 1 1 d . . . . .
H28A H 0.804448 0.245556 1.247651 0.049 Uiso 1 1 calc GR . . . .
H28B H 0.914569 0.315424 1.208437 0.049 Uiso 1 1 calc GR . . . .
H28C H 0.950869 0.189837 1.239911 0.049 Uiso 1 1 calc GR . . . .
B1 B 0.6471(3) -0.0496(3) 1.13202(13) 0.0349(7) Uani 1 1 d . . . . .
F3 F 0.83112(17) 0.67881(15) -0.16569(7) 0.0433(4) Uani 1 1 d . . . . .
F4 F 0.96475(18) 0.51632(17) -0.14928(8) 0.0494(4) Uani 1 1 d . . . . .
O3 O 0.7739(2) 0.54065(19) -0.09546(8) 0.0429(5) Uani 1 1 d . . . . .
O4 O 0.7444(2) 0.46207(18) -0.19919(8) 0.0387(5) Uani 1 1 d . . . . .
N2 N 0.5377(2) 0.3767(2) 0.33444(9) 0.0309(5) Uani 1 1 d . . . . .
C29 C 0.4044(3) 0.3255(2) 0.35021(10) 0.0284(5) Uani 1 1 d . . . . .
C30 C 0.2833(3) 0.3638(3) 0.32432(12) 0.0363(6) Uani 1 1 d . . . . .
H30 H 0.288673 0.422133 0.294914 0.044 Uiso 1 1 calc R . . . .
C31 C 0.1539(3) 0.3155(3) 0.34209(13) 0.0455(8) Uani 1 1 d . . . . .
H31 H 0.070966 0.341053 0.324425 0.055 Uiso 1 1 calc R . . . .
C32 C 0.1447(3) 0.2314(3) 0.38482(13) 0.0488(8) Uani 1 1 d . . . . .
H32 H 0.056054 0.200430 0.396960 0.059 Uiso 1 1 calc R . . . .
C33 C 0.2646(3) 0.1925(3) 0.40992(12) 0.0436(7) Uani 1 1 d . . . . .
H33 H 0.258567 0.133599 0.439097 0.052 Uiso 1 1 calc R . . . .
C34 C 0.3944(3) 0.2391(3) 0.39260(11) 0.0349(6) Uani 1 1 d . . . . .
H34 H 0.476702 0.211676 0.409907 0.042 Uiso 1 1 calc R . . . .
C35 C 0.6410(2) 0.4347(2) 0.37946(10) 0.0271(5) Uani 1 1 d . . . . .
C36 C 0.6025(3) 0.4994(2) 0.43009(10) 0.0281(5) Uani 1 1 d . . . . .
H36 H 0.506587 0.505696 0.434954 0.034 Uiso 1 1 calc R . . . .
C37 C 0.7036(3) 0.5550(3) 0.47357(11) 0.0327(6) Uani 1 1 d . . . . .
H37 H 0.675793 0.596796 0.508476 0.039 Uiso 1 1 calc R . . . .
C38 C 0.8441(3) 0.5506(3) 0.46706(11) 0.0336(6) Uani 1 1 d . . . . .
H38 H 0.912757 0.590821 0.496673 0.040 Uiso 1 1 calc R . . . .
C39 C 0.8828(3) 0.4862(3) 0.41644(11) 0.0337(6) Uani 1 1 d . . . . .
H39 H 0.978947 0.482421 0.411354 0.040 Uiso 1 1 calc R . . . .
C40 C 0.7828(3) 0.4275(3) 0.37321(11) 0.0334(6) Uani 1 1 d . . . . .
H40 H 0.810701 0.382014 0.339145 0.040 Uiso 1 1 calc R . . . .
C41 C 0.5591(2) 0.3874(2) 0.27525(10) 0.0273(5) Uani 1 1 d . . . . .
C42 C 0.4996(3) 0.2872(3) 0.23281(10) 0.0311(6) Uani 1 1 d . . . . .
H42 H 0.444827 0.211967 0.243852 0.037 Uiso 1 1 calc R . . . .
C43 C 0.5193(3) 0.2960(2) 0.17477(10) 0.0300(5) Uani 1 1 d . . . . .
H43 H 0.477395 0.226466 0.146710 0.036 Uiso 1 1 calc R . . . .
C44 C 0.5989(3) 0.4037(2) 0.15650(10) 0.0281(5) Uani 1 1 d . . . . .
C45 C 0.6578(3) 0.5039(3) 0.19948(11) 0.0342(6) Uani 1 1 d . . . . .
H45 H 0.712436 0.579148 0.188441 0.041 Uiso 1 1 calc R . . . .
C46 C 0.6386(3) 0.4963(3) 0.25759(10) 0.0333(6) Uani 1 1 d . . . . .
H46 H 0.679976 0.565965 0.285667 0.040 Uiso 1 1 calc R . . . .
C47 C 0.6227(3) 0.4113(2) 0.09437(10) 0.0270(5) Uani 1 1 d . . . . .
C48 C 0.5406(11) 0.3324(11) 0.0512(5) 0.0304(18) Uani 0.556(18) 1 d . U P A 1
H48 H 0.465937 0.272471 0.061320 0.036 Uiso 0.556(18) 1 calc R . P A 1
C49 C 0.5635(10) 0.3377(11) -0.0072(5) 0.0302(17) Uani 0.556(18) 1 d . U P A 1
H49 H 0.504888 0.280980 -0.036056 0.036 Uiso 0.556(18) 1 calc R . P A 1
C50 C 0.6706(3) 0.4248(2) -0.02379(10) 0.0283(5) Uani 1 1 d . . . . .
C51 C 0.7567(11) 0.5079(9) 0.0207(4) 0.0323(17) Uani 0.556(18) 1 d . U P A 1
H51 H 0.830278 0.569291 0.010737 0.039 Uiso 0.556(18) 1 calc R . P A 1
C52 C 0.7334(10) 0.4993(9) 0.0784(4) 0.0320(16) Uani 0.556(18) 1 d . U P A 1
H52 H 0.792832 0.553565 0.107716 0.038 Uiso 0.556(18) 1 calc R . P A 1
C53 C 0.6982(2) 0.4333(2) -0.08496(10) 0.0286(5) Uani 1 1 d . . . . .
C54 C 0.6477(3) 0.3372(3) -0.12941(10) 0.0319(6) Uani 1 1 d . . . . .
H54 H 0.598899 0.256148 -0.121022 0.038 Uiso 1 1 calc R . . . .
C55 C 0.6679(2) 0.3585(2) -0.18628(10) 0.0286(5) Uani 1 1 d . . . . .
C56 C 0.6001(3) 0.2674(3) -0.23700(11) 0.0376(6) Uani 1 1 d . . . . .
H56A H 0.670428 0.219009 -0.255042 0.056 Uiso 1 1 calc GR . . . .
H56B H 0.557499 0.318867 -0.265366 0.056 Uiso 1 1 calc GR . . . .
H56C H 0.527704 0.204544 -0.223896 0.056 Uiso 1 1 calc GR . . . .
B2 B 0.8315(3) 0.5513(3) -0.15287(14) 0.0374(7) Uani 1 1 d . . . . .
C48A C 0.5731(13) 0.3042(13) 0.0500(6) 0.029(2) Uani 0.444(18) 1 d . U P A 2
H48A H 0.521845 0.226471 0.060490 0.034 Uiso 0.444(18) 1 calc R . P A 2
C49A C 0.5982(13) 0.3122(13) -0.0065(6) 0.027(2) Uani 0.444(18) 1 d . U P A 2
H49A H 0.565566 0.239512 -0.034566 0.033 Uiso 0.444(18) 1 calc R . P A 2
C51A C 0.7126(13) 0.5305(12) 0.0170(5) 0.033(2) Uani 0.444(18) 1 d . U P A 2
H51A H 0.758969 0.609818 0.005699 0.040 Uiso 0.444(18) 1 calc R . P A 2
C52A C 0.6877(14) 0.5222(11) 0.0747(5) 0.034(2) Uani 0.444(18) 1 d . U P A 2
H52A H 0.717317 0.597288 0.101952 0.041 Uiso 0.444(18) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.378(4) . ?
F2 B1 1.371(4) . ?
O1 C25 1.305(3) . ?
O1 B1 1.483(3) . ?
O2 C27 1.293(3) . ?
O2 B1 1.483(3) . ?
N1 C1 1.417(3) . ?
N1 C7 1.423(3) . ?
N1 C13 1.426(3) . ?
C1 C2 1.388(4) . ?
C1 C6 1.385(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(4) . ?
C7 C12 1.385(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(4) . ?
C13 C18 1.385(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(3) . ?
C16 C17 1.395(3) . ?
C16 C19 1.489(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(3) . ?
C19 C24 1.388(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(3) . ?
C22 C23 1.394(3) . ?
C22 C25 1.464(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(3) . ?
C27 C28 1.485(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
F3 B2 1.367(4) . ?
F4 B2 1.374(4) . ?
O3 C53 1.301(3) . ?
O3 B2 1.489(3) . ?
O4 C55 1.294(3) . ?
O4 B2 1.486(4) . ?
N2 C29 1.420(3) . ?
N2 C35 1.429(3) . ?
N2 C41 1.418(3) . ?
C29 C30 1.393(4) . ?
C29 C34 1.387(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.377(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.378(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 C40 1.397(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.386(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.382(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.394(3) . ?
C41 C46 1.392(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(3) . ?
C44 C45 1.400(3) . ?
C44 C47 1.485(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.384(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.368(11) . ?
C47 C52 1.411(9) . ?
C47 C48A 1.445(14) . ?
C47 C52A 1.367(11) . ?
C48 H48 0.9500 . ?
C48 C49 1.396(15) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(11) . ?
C50 C51 1.426(9) . ?
C50 C53 1.473(3) . ?
C50 C49A 1.387(14) . ?
C50 C51A 1.372(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.377(3) . ?
C54 H54 0.9500 . ?
C54 C55 1.383(3) . ?
C55 C56 1.492(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C48A H48A 0.9500 . ?
C48A C49A 1.359(18) . ?
C49A H49A 0.9500 . ?
C51A H51A 0.9500 . ?
C51A C52A 1.388(15) . ?
C52A H52A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 O1 B1 122.3(2) . . ?
C27 O2 B1 121.6(2) . . ?
C1 N1 C7 121.2(2) . . ?
C1 N1 C13 118.4(2) . . ?
C7 N1 C13 119.4(2) . . ?
C2 C1 N1 119.7(2) . . ?
C6 C1 N1 121.8(2) . . ?
C6 C1 C2 118.5(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 120.0(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 N1 119.8(2) . . ?
C12 C7 N1 121.2(2) . . ?
C12 C7 C8 119.0(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.1(3) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.9(3) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 N1 120.2(2) . . ?
C18 C13 N1 121.0(2) . . ?
C18 C13 C14 118.7(2) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.7(2) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C17 117.4(2) . . ?
C15 C16 C19 120.6(2) . . ?
C17 C16 C19 121.9(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.4(2) . . ?
C18 C17 H17 119.3 . . ?
C13 C18 C17 120.2(2) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C20 C19 C16 120.6(2) . . ?
C24 C19 C16 121.2(2) . . ?
C24 C19 C20 118.1(2) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.1(2) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 118.5(2) . . ?
C21 C22 C25 121.0(2) . . ?
C23 C22 C25 120.4(2) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 H24 119.5 . . ?
C23 C24 C19 120.9(2) . . ?
C23 C24 H24 119.5 . . ?
O1 C25 C22 115.5(2) . . ?
O1 C25 C26 120.2(2) . . ?
C26 C25 C22 124.3(2) . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(2) . . ?
C27 C26 H26 119.9 . . ?
O2 C27 C26 121.8(2) . . ?
O2 C27 C28 115.6(2) . . ?
C26 C27 C28 122.5(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F1 B1 O1 107.8(2) . . ?
F1 B1 O2 108.9(2) . . ?
F2 B1 F1 110.8(2) . . ?
F2 B1 O1 109.1(2) . . ?
F2 B1 O2 109.1(2) . . ?
O2 B1 O1 111.1(2) . . ?
C53 O3 B2 120.9(2) . . ?
C55 O4 B2 120.2(2) . . ?
C29 N2 C35 118.5(2) . . ?
C41 N2 C29 119.8(2) . . ?
C41 N2 C35 121.0(2) . . ?
C30 C29 N2 120.4(2) . . ?
C34 C29 N2 120.0(2) . . ?
C34 C29 C30 119.6(2) . . ?
C29 C30 H30 120.4 . . ?
C29 C30 C31 119.2(3) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.5 . . ?
C32 C31 C30 121.0(3) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.7(3) . . ?
C33 C32 H32 120.2 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(3) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 C33 120.4(3) . . ?
C29 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 N2 120.6(2) . . ?
C36 C35 C40 118.8(2) . . ?
C40 C35 N2 120.6(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(2) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2(2) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 120.7 . . ?
C37 C38 C39 118.7(2) . . ?
C39 C38 H38 120.7 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.8(2) . . ?
C40 C39 H39 119.6 . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.3(2) . . ?
C39 C40 H40 119.8 . . ?
C42 C41 N2 120.0(2) . . ?
C46 C41 N2 121.9(2) . . ?
C46 C41 C42 118.1(2) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.8(2) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.7(2) . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C45 116.9(2) . . ?
C43 C44 C47 121.6(2) . . ?
C45 C44 C47 121.5(2) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 C44 121.8(2) . . ?
C46 C45 H45 119.1 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.6(2) . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C44 121.4(5) . . ?
C48 C47 C52 118.1(6) . . ?
C52 C47 C44 120.4(4) . . ?
C48A C47 C44 122.4(6) . . ?
C52A C47 C44 122.4(5) . . ?
C52A C47 C48A 115.2(8) . . ?
C47 C48 H48 119.1 . . ?
C47 C48 C49 121.8(8) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.9(8) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 C51 118.0(6) . . ?
C49 C50 C53 122.5(5) . . ?
C51 C50 C53 119.5(4) . . ?
C49A C50 C53 121.1(6) . . ?
C51A C50 C53 120.2(5) . . ?
C51A C50 C49A 118.6(8) . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.1(7) . . ?
C52 C51 H51 120.0 . . ?
C47 C52 H52 119.4 . . ?
C51 C52 C47 121.2(6) . . ?
C51 C52 H52 119.4 . . ?
O3 C53 C50 115.6(2) . . ?
O3 C53 C54 120.6(2) . . ?
C54 C53 C50 123.8(2) . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0(2) . . ?
C55 C54 H54 120.0 . . ?
O4 C55 C54 121.9(2) . . ?
O4 C55 C56 115.1(2) . . ?
C54 C55 C56 123.0(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
F3 B2 F4 111.4(2) . . ?
F3 B2 O3 108.2(2) . . ?
F3 B2 O4 108.7(2) . . ?
F4 B2 O3 108.3(2) . . ?
F4 B2 O4 109.3(3) . . ?
O4 B2 O3 111.0(2) . . ?
C47 C48A H48A 119.3 . . ?
C49A C48A C47 121.4(10) . . ?
C49A C48A H48A 119.3 . . ?
C50 C49A H49A 119.4 . . ?
C48A C49A C50 121.1(9) . . ?
C48A C49A H49A 119.4 . . ?
C50 C51A H51A 119.9 . . ?
C50 C51A C52A 120.2(9) . . ?
C52A C51A H51A 119.9 . . ?
C47 C52A C51A 123.3(8) . . ?
C47 C52A H52A 118.4 . . ?
C51A C52A H52A 118.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C25 C26 C27 1.7(4) . . . . ?
N1 C1 C2 C3 -178.6(3) . . . . ?
N1 C1 C6 C5 179.4(3) . . . . ?
N1 C7 C8 C9 179.3(2) . . . . ?
N1 C7 C12 C11 -178.8(2) . . . . ?
N1 C13 C14 C15 -178.5(3) . . . . ?
N1 C13 C18 C17 177.5(2) . . . . ?
C1 N1 C7 C8 44.1(4) . . . . ?
C1 N1 C7 C12 -136.8(3) . . . . ?
C1 N1 C13 C14 45.8(4) . . . . ?
C1 N1 C13 C18 -132.1(3) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C1 C6 C5 0.3(4) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C4 C5 C6 C1 -1.0(5) . . . . ?
C6 C1 C2 C3 0.4(5) . . . . ?
C7 N1 C1 C2 -149.3(3) . . . . ?
C7 N1 C1 C6 31.7(4) . . . . ?
C7 N1 C13 C14 -122.7(3) . . . . ?
C7 N1 C13 C18 59.4(3) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C8 C7 C12 C11 0.4(4) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C7 -0.6(4) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
C13 N1 C1 C2 42.4(4) . . . . ?
C13 N1 C1 C6 -136.7(3) . . . . ?
C13 N1 C7 C8 -147.7(2) . . . . ?
C13 N1 C7 C12 31.5(4) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
C14 C13 C18 C17 -0.4(4) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C14 C15 C16 C19 177.5(3) . . . . ?
C15 C16 C17 C18 -0.1(4) . . . . ?
C15 C16 C19 C20 32.1(4) . . . . ?
C15 C16 C19 C24 -148.0(3) . . . . ?
C16 C17 C18 C13 0.7(4) . . . . ?
C16 C19 C20 C21 -179.9(2) . . . . ?
C16 C19 C24 C23 -179.1(2) . . . . ?
C17 C16 C19 C20 -149.6(3) . . . . ?
C17 C16 C19 C24 30.3(4) . . . . ?
C18 C13 C14 C15 -0.6(4) . . . . ?
C19 C16 C17 C18 -178.5(2) . . . . ?
C19 C20 C21 C22 -1.5(4) . . . . ?
C20 C19 C24 C23 0.7(4) . . . . ?
C20 C21 C22 C23 1.6(4) . . . . ?
C20 C21 C22 C25 -176.5(2) . . . . ?
C21 C22 C23 C24 -0.6(4) . . . . ?
C21 C22 C25 O1 171.0(2) . . . . ?
C21 C22 C25 C26 -10.9(4) . . . . ?
C22 C23 C24 C19 -0.6(4) . . . . ?
C22 C25 C26 C27 -176.3(2) . . . . ?
C23 C22 C25 O1 -7.1(4) . . . . ?
C23 C22 C25 C26 171.0(3) . . . . ?
C24 C19 C20 C21 0.3(4) . . . . ?
C25 O1 B1 F1 -138.4(2) . . . . ?
C25 O1 B1 F2 101.3(3) . . . . ?
C25 O1 B1 O2 -19.1(4) . . . . ?
C25 C22 C23 C24 177.5(2) . . . . ?
C25 C26 C27 O2 -4.3(4) . . . . ?
C25 C26 C27 C28 173.5(2) . . . . ?
C27 O2 B1 F1 135.0(2) . . . . ?
C27 O2 B1 F2 -103.9(3) . . . . ?
C27 O2 B1 O1 16.4(4) . . . . ?
B1 O1 C25 C22 -170.8(2) . . . . ?
B1 O1 C25 C26 11.0(4) . . . . ?
B1 O2 C27 C26 -5.9(4) . . . . ?
B1 O2 C27 C28 176.1(2) . . . . ?
O3 C53 C54 C55 -5.0(4) . . . . ?
N2 C29 C30 C31 -177.8(2) . . . . ?
N2 C29 C34 C33 177.5(2) . . . . ?
N2 C35 C36 C37 179.8(2) . . . . ?
N2 C35 C40 C39 178.6(2) . . . . ?
N2 C41 C42 C43 180.0(2) . . . . ?
N2 C41 C46 C45 179.9(2) . . . . ?
C29 N2 C35 C36 -31.8(3) . . . . ?
C29 N2 C35 C40 148.4(2) . . . . ?
C29 N2 C41 C42 -40.1(4) . . . . ?
C29 N2 C41 C46 139.7(3) . . . . ?
C29 C30 C31 C32 0.3(4) . . . . ?
C30 C29 C34 C33 -1.0(4) . . . . ?
C30 C31 C32 C33 -1.0(4) . . . . ?
C31 C32 C33 C34 0.8(4) . . . . ?
C32 C33 C34 C29 0.3(4) . . . . ?
C34 C29 C30 C31 0.7(4) . . . . ?
C35 N2 C29 C30 128.0(3) . . . . ?
C35 N2 C29 C34 -50.5(3) . . . . ?
C35 N2 C41 C42 149.4(2) . . . . ?
C35 N2 C41 C46 -30.8(4) . . . . ?
C35 C36 C37 C38 1.8(4) . . . . ?
C36 C35 C40 C39 -1.2(4) . . . . ?
C36 C37 C38 C39 -1.6(4) . . . . ?
C37 C38 C39 C40 0.0(4) . . . . ?
C38 C39 C40 C35 1.4(4) . . . . ?
C40 C35 C36 C37 -0.4(4) . . . . ?
C41 N2 C29 C30 -42.7(3) . . . . ?
C41 N2 C29 C34 138.8(2) . . . . ?
C41 N2 C35 C36 138.9(2) . . . . ?
C41 N2 C35 C40 -41.0(4) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C41 C46 C45 -0.2(4) . . . . ?
C42 C43 C44 C45 -0.4(4) . . . . ?
C42 C43 C44 C47 178.5(2) . . . . ?
C43 C44 C45 C46 0.3(4) . . . . ?
C43 C44 C47 C48 17.2(7) . . . . ?
C43 C44 C47 C52 -161.7(6) . . . . ?
C43 C44 C47 C48A -4.2(7) . . . . ?
C43 C44 C47 C52A 172.8(7) . . . . ?
C44 C45 C46 C41 0.0(4) . . . . ?
C44 C47 C48 C49 -179.1(5) . . . . ?
C44 C47 C52 C51 -179.8(5) . . . . ?
C44 C47 C48A C49A -178.8(6) . . . . ?
C44 C47 C52A C51A 179.1(6) . . . . ?
C45 C44 C47 C48 -164.0(6) . . . . ?
C45 C44 C47 C52 17.2(6) . . . . ?
C45 C44 C47 C48A 174.6(6) . . . . ?
C45 C44 C47 C52A -8.4(8) . . . . ?
C46 C41 C42 C43 0.1(4) . . . . ?
C47 C44 C45 C46 -178.6(2) . . . . ?
C47 C48 C49 C50 -0.6(10) . . . . ?
C47 C48A C49A C50 -1.1(12) . . . . ?
C48 C47 C52 C51 1.3(8) . . . . ?
C48 C49 C50 C51 0.3(8) . . . . ?
C48 C49 C50 C53 180.0(5) . . . . ?
C49 C50 C51 C52 0.8(8) . . . . ?
C49 C50 C53 O3 161.9(6) . . . . ?
C49 C50 C53 C54 -17.3(7) . . . . ?
C50 C51 C52 C47 -1.6(9) . . . . ?
C50 C53 C54 C55 174.1(2) . . . . ?
C50 C51A C52A C47 0.5(11) . . . . ?
C51 C50 C53 O3 -18.4(6) . . . . ?
C51 C50 C53 C54 162.4(6) . . . . ?
C52 C47 C48 C49 -0.2(9) . . . . ?
C53 O3 B2 F3 144.9(2) . . . . ?
C53 O3 B2 F4 -94.2(3) . . . . ?
C53 O3 B2 O4 25.8(4) . . . . ?
C53 C50 C51 C52 -179.0(5) . . . . ?
C53 C50 C49A C48A 179.8(6) . . . . ?
C53 C50 C51A C52A -179.5(6) . . . . ?
C53 C54 C55 O4 6.4(4) . . . . ?
C53 C54 C55 C56 -171.4(3) . . . . ?
C55 O4 B2 F3 -143.2(2) . . . . ?
C55 O4 B2 F4 95.1(3) . . . . ?
C55 O4 B2 O3 -24.3(4) . . . . ?
B2 O3 C53 C50 168.5(2) . . . . ?
B2 O3 C53 C54 -12.3(4) . . . . ?
B2 O4 C55 C54 9.7(4) . . . . ?
B2 O4 C55 C56 -172.3(2) . . . . ?
C48A C47 C52A C51A -3.7(10) . . . . ?
C49A C50 C53 O3 -176.2(7) . . . . ?
C49A C50 C53 C54 4.6(7) . . . . ?
C49A C50 C51A C52A 2.6(10) . . . . ?
C51A C50 C53 O3 5.9(7) . . . . ?
C51A C50 C53 C54 -173.3(7) . . . . ?
C51A C50 C49A C48A -2.3(10) . . . . ?
C52A C47 C48A C49A 3.9(10) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
