# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_cxy3122_0m
_database_code_depnum_ccdc_archive 'CCDC 2084062'
loop_
_audit_author_name
_audit_author_address
'Guangxi Huang'
;Shenzhen University
China
;
_audit_update_record             
;
2021-05-17 deposited with the CCDC.	2021-11-26 downloaded from the CCDC.
;
_audit_creation_date             2021-05-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 B O2, 0.375(C4 H8 O2)'
_chemical_formula_sum            'C27.50 H24 B O2.75'
_chemical_formula_weight         409.28
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   49.972(3)
_cell_length_b                   5.4225(3)
_cell_length_c                   36.9982(19)
_cell_angle_alpha                90
_cell_angle_beta                 110.411(3)
_cell_angle_gamma                90
_cell_volume                     9396.1(9)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9511
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.04
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.875
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6429
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1195 before and 0.0720 after correction.
The Ratio of minimum to maximum transmission is 0.8537.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            80586
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.384
_diffrn_reflns_theta_min         1.887
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6977
_reflns_number_total             8630
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         8630
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.1059
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1730P)²+28.8238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2953
_refine_ls_wR_factor_ref         0.3117
_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, All O(H) groups
2. Restrained distances
 C57-C58
 1.49 with sigma of 0.02
 C59-C60
 1.5 with sigma of 0.02
 C56-C55
 1.49 with sigma of 0.02
 C54-C53
 1.5 with sigma of 0.02
 O8-C54
 1.46 with sigma of 0.02
 O8-C55
 1.32 with sigma of 0.02
 O9-C55
 1.22 with sigma of 0.02
 O6-C58
 1.22 with sigma of 0.02
 O5-C59
 1.46 with sigma of 0.02
 O5-C58
 1.32 with sigma of 0.02
 C33-C32
 1.5 with sigma of 0.02
 O6-C57
 2.4 with sigma of 0.04
 O5-C57
 2.35 with sigma of 0.04
 O5-C60
 2.38 with sigma of 0.04
 O8-O9
 2.24 with sigma of 0.04
 O8-C53
 2.38 with sigma of 0.04
 O8-C56
 2.35 with sigma of 0.04
 O9-C56
 2.4 with sigma of 0.04
 O5-O6
 2.24 with sigma of 0.04
 O1-B1 \\sim O1A-B1A \\sim O2-B1 \\sim O2A-B1A \\sim O4A-B2A \\sim O4-B2 \\sim
O3A-B2A \\sim O3-B2
 with sigma of 0.02
 C57-C58 \\sim C59-C60
 with sigma of 0.02
 C56-C55 \\sim C54-C53
 with sigma of 0.02
3. Restrained planarity
 O5, O6, C57, C58, C59, C60
 with sigma of 0.1
 O8, O9, C56, C55, C54, C53
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
O5 \\sim O6 \\sim C57 \\sim C58 \\sim C59 \\sim C60: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C57 \\sim O5 \\sim C58 \\sim C59 \\sim O6 \\sim C60: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O8 \\sim O9 \\sim C56 \\sim C55 \\sim C54 \\sim C53: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C33 \\sim C32: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
Uanis(C32) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3) = Uanis(O3A)
Uanis(O4) = Uanis(O4A)
Uanis(B1) = Uanis(B1A)
Uanis(B2) = Uanis(B2A)
Uanis(O2) = Uanis(O2A)
Uanis(O1) = Uanis(O1A)
5. Rigid body (RIGU) restrains
 O5, O6, C57, C58, C59, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8, O9, C56, C55, C54, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(B1A)=Sof(O2A)=Sof(H2AA)=Sof(O1A)=Sof(H1A)=1-FVAR(1)
 Sof(O1)=Sof(H1)=Sof(O2)=Sof(H2)=Sof(B1)=FVAR(1)
 Sof(O3A)=Sof(H3A)=Sof(B2A)=Sof(O4A)=Sof(H4A)=1-FVAR(2)
 Sof(O3)=Sof(H3)=Sof(O4)=Sof(H4)=Sof(B2)=FVAR(2)
 Fixed Sof: O8(0.5) O9(0.5) C56(0.5) H56A(0.5) H56B(0.5) H56C(0.5) C55(0.5)
 C54(0.5) H54A(0.5) H54B(0.5) C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5) O5(0.25)
 O6(0.25) C57(0.25) H57A(0.25) H57B(0.25) H57C(0.25) C58(0.25) C59(0.25)
 H59A(0.25) H59B(0.25) C60(0.25) H60A(0.25) H60B(0.25) H60C(0.25)
7.a Riding coordinates:
 C57(H57A,H57B,H57C), C60(H60A,H60B,H60C)
7.b Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C59(H59A,H59B)
7.c Aromatic/amide H refined with riding coordinates:
 C28(H28), C29(H29), C34(H34), C35(H35), C36(H36), C52(H52), C51(H51),
 C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C37(H37), C38(H38), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44), C2(H2A), C3(H3B), C8(H8), C9(H9),
 C10(H10), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C25(H25),
  C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C12(H12), C11(H11)
7.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C53(H53A,H53B,H53C)
7.e Idealised tetrahedral OH refined as rotating group:
 O3(H3), O4(H4), O1(H1), O2(H2), O2A(H2AA), O1A(H1A), O3A(H3A), O4A(H4A)
;
_atom_sites_solution_hydrogens   mixed
_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
O3 O 0.2844(8) 0.750(3) 0.6185(8) 0.069(4) Uani 0.471(5) 1 d D . P A 1
H3 H 0.266574 0.759388 0.612216 0.103 Uiso 0.471(5) 1 calc R U P A 1
O4 O 0.27523(13) 0.3288(15) 0.6078(2) 0.0673(13) Uani 0.471(5) 1 d D . P A 1
H4 H 0.285559 0.202156 0.612948 0.101 Uiso 0.471(5) 1 calc R U P A 1
C27 C 0.31882(8) 0.5459(9) 0.59402(11) 0.0569(11) Uani 1 1 d . . . . .
C28 C 0.32489(8) 0.3538(10) 0.57283(13) 0.0635(13) Uani 1 1 d . . . . .
H28 H 0.310547 0.235591 0.560665 0.076 Uiso 1 1 calc R U . . .
C29 C 0.35145(8) 0.3337(8) 0.56936(12) 0.0509(9) Uani 1 1 d . . . . .
H29 H 0.354923 0.208333 0.553607 0.061 Uiso 1 1 calc R U . . .
C30 C 0.37324(8) 0.4983(7) 0.58907(11) 0.0468(8) Uani 1 1 d . . . . .
C31 C 0.40361(8) 0.4648(7) 0.59188(10) 0.0442(8) Uani 1 1 d . . . . .
C32 C 0.41103(8) 0.4523(6) 0.56072(11) 0.0450(8) Uani 1 1 d D U . . .
C33 C 0.38867(7) 0.5025(6) 0.51964(9) 0.0372(7) Uani 1 1 d D U . . .
C34 C 0.37194(8) 0.7135(7) 0.51093(12) 0.0494(9) Uani 1 1 d . . . . .
H34 H 0.373005 0.828750 0.530719 0.059 Uiso 1 1 calc R U . . .
C35 C 0.35401(8) 0.7567(8) 0.47422(14) 0.0596(11) Uani 1 1 d . . . . .
H35 H 0.342588 0.901460 0.468657 0.071 Uiso 1 1 calc R U . . .
C36 C 0.35227(9) 0.5941(9) 0.44535(13) 0.0668(13) Uani 1 1 d . . . . .
H36 H 0.339319 0.623882 0.419975 0.080 Uiso 1 1 calc R U . . .
C52 C 0.34019(8) 0.7121(8) 0.61115(10) 0.0504(9) Uani 1 1 d . . . . .
H52 H 0.336192 0.849361 0.624387 0.060 Uiso 1 1 calc R U . . .
C51 C 0.36703(8) 0.6868(8) 0.60982(13) 0.0556(10) Uani 1 1 d . . . . .
H51 H 0.381546 0.800356 0.623341 0.067 Uiso 1 1 calc R U . . .
C45 C 0.42517(7) 0.4392(7) 0.63097(10) 0.0424(8) Uani 1 1 d . . . . .
C46 C 0.44965(7) 0.5728(7) 0.64491(10) 0.0412(7) Uani 1 1 d . . . . .
H46 H 0.454604 0.681019 0.628049 0.049 Uiso 1 1 calc R U . . .
C47 C 0.46744(11) 0.5558(9) 0.68272(13) 0.0689(13) Uani 1 1 d . . . . .
H47 H 0.484369 0.652285 0.691198 0.083 Uiso 1 1 calc R U . . .
C48 C 0.46164(11) 0.4070(10) 0.70806(12) 0.0686(13) Uani 1 1 d . . . . .
H48 H 0.474785 0.388439 0.733618 0.082 Uiso 1 1 calc R U . . .
C49 C 0.43725(11) 0.2882(12) 0.69641(12) 0.0747(15) Uani 1 1 d . . . . .
H49 H 0.432347 0.192804 0.714729 0.090 Uiso 1 1 calc R U . . .
C50 C 0.41810(10) 0.2947(10) 0.65845(13) 0.0659(12) Uani 1 1 d . . . . .
H50 H 0.400726 0.204572 0.651144 0.079 Uiso 1 1 calc R U . . .
C37 C 0.36975(9) 0.3811(8) 0.45316(10) 0.0555(10) Uani 1 1 d . . . . .
H37 H 0.369063 0.269230 0.433089 0.067 Uiso 1 1 calc R U . . .
C38 C 0.38780(6) 0.3391(6) 0.49045(9) 0.0333(6) Uani 1 1 d . . . . .
H38 H 0.399707 0.197266 0.496170 0.040 Uiso 1 1 calc R U . . .
C39 C 0.44060(6) 0.3921(6) 0.56139(8) 0.0317(6) Uani 1 1 d . . . . .
C40 C 0.45513(8) 0.1811(7) 0.57880(10) 0.0454(8) Uani 1 1 d . . . . .
H40 H 0.446633 0.074279 0.592078 0.054 Uiso 1 1 calc R U . . .
C41 C 0.48119(8) 0.1232(8) 0.57737(12) 0.0554(10) Uani 1 1 d . . . . .
H41 H 0.490640 -0.022659 0.589539 0.066 Uiso 1 1 calc R U . . .
C42 C 0.49382(8) 0.2738(9) 0.55853(13) 0.0628(13) Uani 1 1 d . . . . .
H42 H 0.512197 0.234494 0.557958 0.075 Uiso 1 1 calc R U . . .
C43 C 0.47960(8) 0.4877(9) 0.53992(11) 0.0547(11) Uani 1 1 d . . . . .
H43 H 0.488208 0.591979 0.526462 0.066 Uiso 1 1 calc R U . . .
C44 C 0.45288(7) 0.5452(6) 0.54135(8) 0.0354(7) Uani 1 1 d . . . . .
H44 H 0.443065 0.688428 0.528704 0.043 Uiso 1 1 calc R U . . .
B2 B 0.2915(3) 0.529(2) 0.6073(4) 0.059(3) Uani 0.471(5) 1 d D . P A 1
O1 O 0.2743(5) 1.111(3) 0.3837(8) 0.107(6) Uani 0.625(13) 1 d D . P B 1
H1 H 0.264912 1.082666 0.398162 0.161 Uiso 0.625(13) 1 calc R U P B 1
O2 O 0.26681(17) 0.693(2) 0.3732(3) 0.086(3) Uani 0.625(13) 1 d D . P B 1
H2 H 0.263292 0.611361 0.352773 0.129 Uiso 0.625(13) 1 calc R U P B 1
C1 C 0.30701(8) 0.9222(10) 0.35249(11) 0.0619(12) Uani 1 1 d . . . . .
C2 C 0.31144(8) 0.7336(9) 0.32956(11) 0.0573(11) Uani 1 1 d . . . . .
H2A H 0.298159 0.601529 0.321887 0.069 Uiso 1 1 calc R U . . .
C3 C 0.33478(8) 0.7359(7) 0.31784(10) 0.0459(8) Uani 1 1 d . . . . .
H3B H 0.337181 0.606303 0.301959 0.055 Uiso 1 1 calc R U . . .
C4 C 0.35487(7) 0.9243(7) 0.32882(9) 0.0398(7) Uani 1 1 d . . . . .
C5 C 0.37944(8) 0.9187(6) 0.31386(10) 0.0449(8) Uani 1 1 d . . . . .
C6 C 0.40652(8) 0.9526(6) 0.33581(10) 0.0420(8) Uani 1 1 d . . . . .
C7 C 0.43010(9) 0.9592(7) 0.31946(11) 0.0503(9) Uani 1 1 d . . . . .
C8 C 0.42976(13) 1.1065(8) 0.28874(14) 0.0693(13) Uani 1 1 d . . . . .
H8 H 0.413517 1.203216 0.275112 0.083 Uiso 1 1 calc R U . . .
C9 C 0.45473(18) 1.1081(11) 0.27822(18) 0.095(2) Uani 1 1 d . . . . .
H9 H 0.455551 1.217285 0.258562 0.114 Uiso 1 1 calc R U . . .
C10 C 0.47716(15) 0.9583(14) 0.2955(2) 0.097(2) Uani 1 1 d . . . . .
H10 H 0.492946 0.955249 0.286825 0.116 Uiso 1 1 calc R U . . .
C19 C 0.37033(8) 0.8708(7) 0.27034(10) 0.0445(8) Uani 1 1 d . . . . .
C20 C 0.34941(9) 1.0175(8) 0.24531(10) 0.0546(10) Uani 1 1 d . . . . .
H20 H 0.341078 1.149474 0.254570 0.065 Uiso 1 1 calc R U . . .
C21 C 0.34080(13) 0.9647(11) 0.20548(13) 0.0785(15) Uani 1 1 d . . . . .
H21 H 0.326788 1.064296 0.187409 0.094 Uiso 1 1 calc R U . . .
C22 C 0.35284(11) 0.7672(10) 0.19278(11) 0.0646(12) Uani 1 1 d . . . . .
H22 H 0.347190 0.734254 0.165936 0.078 Uiso 1 1 calc R U . . .
C23 C 0.37225(11) 0.6227(10) 0.21780(12) 0.0670(12) Uani 1 1 d . . . . .
H23 H 0.379955 0.486237 0.208621 0.080 Uiso 1 1 calc R U . . .
C24 C 0.38123(10) 0.6703(8) 0.25692(12) 0.0594(10) Uani 1 1 d . . . . .
H24 H 0.394847 0.565452 0.274564 0.071 Uiso 1 1 calc R U . . .
C26 C 0.32674(8) 1.1124(9) 0.36238(11) 0.0583(11) Uani 1 1 d . . . . .
H26 H 0.323920 1.245724 0.377322 0.070 Uiso 1 1 calc R U . . .
C25 C 0.35039(8) 1.1143(8) 0.35121(10) 0.0472(9) Uani 1 1 d . . . . .
H25 H 0.363660 1.246429 0.358890 0.057 Uiso 1 1 calc R U . . .
C13 C 0.41583(7) 0.9805(6) 0.37835(9) 0.0358(7) Uani 1 1 d . . . . .
C14 C 0.43415(8) 1.1752(7) 0.39584(12) 0.0483(9) Uani 1 1 d . . . . .
H14 H 0.439300 1.292323 0.380312 0.058 Uiso 1 1 calc R U . . .
C15 C 0.44498(7) 1.1987(7) 0.43616(11) 0.0466(9) Uani 1 1 d . . . . .
H15 H 0.457087 1.333525 0.447709 0.056 Uiso 1 1 calc R U . . .
C16 C 0.43824(7) 1.0294(7) 0.45886(10) 0.0432(8) Uani 1 1 d . . . . .
H16 H 0.445725 1.045182 0.486135 0.052 Uiso 1 1 calc R U . . .
C17 C 0.42071(7) 0.8374(7) 0.44214(9) 0.0422(8) Uani 1 1 d . . . . .
H17 H 0.416214 0.718364 0.457982 0.051 Uiso 1 1 calc R U . . .
C18 C 0.40928(7) 0.8130(6) 0.40226(8) 0.0346(7) Uani 1 1 d . . . . .
H18 H 0.396799 0.679429 0.391258 0.042 Uiso 1 1 calc R U . . .
C12 C 0.45466(9) 0.8168(10) 0.33715(12) 0.0627(11) Uani 1 1 d . . . . .
H12 H 0.455576 0.717647 0.358711 0.075 Uiso 1 1 calc R U . . .
C11 C 0.47714(10) 0.8154(13) 0.32463(15) 0.0829(18) Uani 1 1 d . . . . .
H11 H 0.493012 0.711190 0.336811 0.100 Uiso 1 1 calc R U . . .
B1 B 0.2817(3) 0.895(2) 0.3714(3) 0.062(3) Uani 0.625(13) 1 d D . P B 1
B1A B 0.2804(5) 0.977(4) 0.3607(7) 0.062(3) Uani 0.375(13) 1 d D . P B 2
O2A O 0.2617(3) 0.787(3) 0.3554(5) 0.086(3) Uani 0.375(13) 1 d D . P B 2
H2AA H 0.245290 0.833875 0.341599 0.129 Uiso 0.375(13) 1 calc R U P B 2
O1A O 0.2758(9) 1.195(5) 0.3760(15) 0.107(6) Uani 0.375(13) 1 d D . P B 2
H1A H 0.259137 1.197204 0.376588 0.161 Uiso 0.375(13) 1 calc R U P B 2
O3A O 0.2829(7) 0.819(3) 0.6107(7) 0.069(4) Uani 0.529(5) 1 d D . P A 2
H3A H 0.271826 0.787364 0.622721 0.103 Uiso 0.529(5) 1 calc R U P A 2
B2A B 0.2879(3) 0.610(2) 0.5939(4) 0.059(3) Uani 0.529(5) 1 d D . P A 2
O4A O 0.26575(11) 0.4471(13) 0.58010(19) 0.0673(13) Uani 0.529(5) 1 d D . P A 2
H4A H 0.271920 0.312553 0.574920 0.101 Uiso 0.529(5) 1 calc R U P A 2
O8 O 0.2539(2) 0.6914(15) 0.5045(3) 0.081(3) Uani 0.5 1 d D U P C -1
O9 O 0.26544(13) 1.0545(13) 0.53314(17) 0.0660(15) Uani 0.5 1 d D U P C -1
C56 C 0.2220(2) 0.864(3) 0.5315(5) 0.100(4) Uani 0.5 1 d D U P C -1
H56A H 0.205907 0.912998 0.508603 0.150 Uiso 0.5 1 calc R U P C -1
H56B H 0.222962 0.973480 0.553055 0.150 Uiso 0.5 1 calc R U P C -1
H56C H 0.219385 0.693748 0.538346 0.150 Uiso 0.5 1 calc R U P C -1
C55 C 0.24919(17) 0.8842(18) 0.5232(3) 0.066(2) Uani 0.5 1 d D U P C -1
C54 C 0.27992(19) 0.6969(19) 0.4942(3) 0.069(2) Uani 0.5 1 d D U P C -1
H54A H 0.296985 0.720897 0.517637 0.083 Uiso 0.5 1 calc R U P C -1
H54B H 0.278887 0.835008 0.476253 0.083 Uiso 0.5 1 calc R U P C -1
C53 C 0.2820(2) 0.457(3) 0.4755(3) 0.084(3) Uani 0.5 1 d D U P C -1
H53A H 0.265028 0.435590 0.452306 0.126 Uiso 0.5 1 calc R U P C -1
H53B H 0.283136 0.322116 0.493530 0.126 Uiso 0.5 1 calc R U P C -1
H53C H 0.299105 0.457374 0.468351 0.126 Uiso 0.5 1 calc R U P C -1
O5 O 0.2539(3) 0.463(3) 0.7375(4) 0.120(5) Uani 0.25 1 d D U P D -1
O6 O 0.2448(2) 0.134(2) 0.6949(4) 0.071(3) Uani 0.25 1 d D U P D -1
C57 C 0.2860(4) 0.409(5) 0.7127(8) 0.120(7) Uani 0.25 1 d D U P D -1
H57A H 0.295050 0.515938 0.735070 0.181 Uiso 0.25 1 d R U P D -1
H57B H 0.282320 0.504558 0.688970 0.181 Uiso 0.25 1 d R U P D -1
H57C H 0.298840 0.271518 0.713090 0.181 Uiso 0.25 1 d R U P D -1
C58 C 0.2580(3) 0.311(3) 0.7133(5) 0.096(5) Uani 0.25 1 d D U P D -1
C59 C 0.2308(5) 0.450(5) 0.7497(6) 0.132(6) Uani 0.25 1 d D U P D -1
H59A H 0.231450 0.299462 0.765136 0.158 Uiso 0.25 1 calc R U P D -1
H59B H 0.212506 0.456237 0.727825 0.158 Uiso 0.25 1 calc R U P D -1
C60 C 0.2356(8) 0.682(6) 0.7744(8) 0.165(10) Uani 0.25 1 d D U P D -1
H60A H 0.220709 0.802879 0.761682 0.248 Uiso 0.25 1 d R U P D -1
H60B H 0.254399 0.753279 0.777902 0.248 Uiso 0.25 1 d R U P D -1
H60C H 0.234619 0.639239 0.799642 0.248 Uiso 0.25 1 d R U P D -1


_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
O3 H3 0.8400 . ?
O3 B2 1.355(12) . ?
O4 H4 0.8400 . ?
O4 B2 1.362(12) . ?
C27 C28 1.399(6) . ?
C27 C52 1.372(6) . ?
C27 B2 1.606(16) . ?
C27 B2A 1.585(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.382(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(6) . ?
C30 C31 1.496(5) . ?
C30 C51 1.377(6) . ?
C31 C32 1.330(5) . ?
C31 C45 1.478(5) . ?
C32 C33 1.565(5) . ?
C32 C39 1.505(5) . ?
C33 C34 1.387(5) . ?
C33 C38 1.386(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.361(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.364(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.416(7) . ?
C52 H52 0.9500 . ?
C52 C51 1.366(5) . ?
C51 H51 0.9500 . ?
C45 C46 1.359(5) . ?
C45 C50 1.422(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.374(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.343(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.311(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.397(7) . ?
C50 H50 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.379(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(5) . ?
C39 C44 1.390(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.358(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.363(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.408(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(5) . ?
C44 H44 0.9500 . ?
O1 H1 0.8400 . ?
O1 B1 1.356(10) . ?
O2 H2 0.8400 . ?
O2 B1 1.339(10) . ?
C1 C2 1.395(6) . ?
C1 C26 1.385(7) . ?
C1 B1 1.649(13) . ?
C1 B1A 1.49(2) . ?
C2 H2A 0.9500 . ?
C2 C3 1.379(5) . ?
C3 H3B 0.9500 . ?
C3 C4 1.390(5) . ?
C4 C5 1.513(5) . ?
C4 C25 1.388(5) . ?
C5 C6 1.326(5) . ?
C5 C19 1.535(5) . ?
C6 C7 1.501(5) . ?
C6 C13 1.485(4) . ?
C7 C8 1.385(6) . ?
C7 C12 1.404(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.430(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.351(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.327(10) . ?
C19 C20 1.381(5) . ?
C19 C24 1.383(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.413(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.336(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(6) . ?
C24 H24 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.381(6) . ?
C25 H25 0.9500 . ?
C13 C14 1.399(5) . ?
C13 C18 1.384(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.404(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.363(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.362(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(4) . ?
C18 H18 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.356(6) . ?
C11 H11 0.9500 . ?
B1A O2A 1.360(14) . ?
B1A O1A 1.366(14) . ?
O2A H2AA 0.8400 . ?
O1A H1A 0.8400 . ?
O3A H3A 0.8400 . ?
O3A B2A 1.354(12) . ?
B2A O4A 1.367(11) . ?
O4A H4A 0.8400 . ?
O8 C55 1.319(13) . ?
O8 C54 1.478(12) . ?
O9 C55 1.200(10) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C55 1.497(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.492(11) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
O5 C58 1.285(16) . ?
O5 C59 1.379(19) . ?
O6 C58 1.224(16) . ?
C57 H57A 0.9801 . ?
C57 H57B 0.9799 . ?
C57 H57C 0.9802 . ?
C57 C58 1.507(15) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.525(16) . ?
C60 H60A 0.9802 . ?
C60 H60B 0.9801 . ?
C60 H60C 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
B2 O3 H3 109.5 . . ?
B2 O4 H4 109.5 . . ?
C28 C27 B2 120.2(6) . . ?
C28 C27 B2A 124.4(5) . . ?
C52 C27 C28 117.5(3) . . ?
C52 C27 B2 120.2(6) . . ?
C52 C27 B2A 117.3(5) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 120.9(4) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 123.0(3) . . ?
C51 C30 C29 118.6(3) . . ?
C51 C30 C31 118.2(3) . . ?
C32 C31 C30 121.9(3) . . ?
C32 C31 C45 121.0(3) . . ?
C45 C31 C30 117.1(3) . . ?
C31 C32 C33 120.8(3) . . ?
C31 C32 C39 124.5(3) . . ?
C39 C32 C33 114.7(3) . . ?
C34 C33 C32 122.5(3) . . ?
C38 C33 C32 117.6(3) . . ?
C38 C33 C34 119.6(3) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(4) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.7(4) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.1(4) . . ?
C37 C36 H36 120.0 . . ?
C27 C52 H52 118.9 . . ?
C51 C52 C27 122.2(4) . . ?
C51 C52 H52 118.9 . . ?
C30 C51 H51 119.7 . . ?
C52 C51 C30 120.6(4) . . ?
C52 C51 H51 119.7 . . ?
C46 C45 C31 125.0(3) . . ?
C46 C45 C50 115.9(3) . . ?
C50 C45 C31 118.2(3) . . ?
C45 C46 H46 119.1 . . ?
C45 C46 C47 121.9(4) . . ?
C47 C46 H46 119.1 . . ?
C46 C47 H47 119.0 . . ?
C48 C47 C46 122.0(5) . . ?
C48 C47 H47 119.0 . . ?
C47 C48 H48 121.0 . . ?
C49 C48 C47 117.9(4) . . ?
C49 C48 H48 121.0 . . ?
C48 C49 H49 118.3 . . ?
C48 C49 C50 123.4(4) . . ?
C50 C49 H49 118.3 . . ?
C45 C50 H50 120.7 . . ?
C49 C50 C45 118.6(4) . . ?
C49 C50 H50 120.7 . . ?
C36 C37 H37 120.6 . . ?
C38 C37 C36 118.7(4) . . ?
C38 C37 H37 120.6 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.4(3) . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C32 122.6(3) . . ?
C40 C39 C44 118.9(3) . . ?
C44 C39 C32 118.4(3) . . ?
C39 C40 H40 119.1 . . ?
C41 C40 C39 121.7(4) . . ?
C41 C40 H40 119.1 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 119.9(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(4) . . ?
C44 C43 H43 120.2 . . ?
C39 C44 H44 120.2 . . ?
C43 C44 C39 119.6(3) . . ?
C43 C44 H44 120.2 . . ?
O3 B2 O4 118.7(19) . . ?
O3 B2 C27 112.7(16) . . ?
O4 B2 C27 128.6(12) . . ?
B1 O1 H1 109.5 . . ?
B1 O2 H2 109.5 . . ?
C2 C1 B1 120.0(6) . . ?
C2 C1 B1A 127.7(9) . . ?
C26 C1 C2 117.2(4) . . ?
C26 C1 B1 122.3(5) . . ?
C26 C1 B1A 113.6(8) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 H3B 119.4 . . ?
C2 C3 C4 121.2(3) . . ?
C4 C3 H3B 119.4 . . ?
C3 C4 C5 118.3(3) . . ?
C25 C4 C3 118.0(3) . . ?
C25 C4 C5 123.6(3) . . ?
C4 C5 C19 113.9(3) . . ?
C6 C5 C4 123.9(3) . . ?
C6 C5 C19 122.1(3) . . ?
C5 C6 C7 122.2(3) . . ?
C5 C6 C13 122.6(3) . . ?
C13 C6 C7 115.1(3) . . ?
C8 C7 C6 123.9(4) . . ?
C8 C7 C12 117.3(4) . . ?
C12 C7 C6 118.7(3) . . ?
C7 C8 H8 121.2 . . ?
C7 C8 C9 117.7(5) . . ?
C9 C8 H8 121.2 . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.8(5) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C20 C19 C5 119.0(3) . . ?
C20 C19 C24 120.8(4) . . ?
C24 C19 C5 120.0(3) . . ?
C19 C20 H20 121.1 . . ?
C19 C20 C21 117.8(4) . . ?
C21 C20 H20 121.1 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.9(4) . . ?
C23 C24 H24 120.1 . . ?
C1 C26 H26 119.0 . . ?
C25 C26 C1 122.1(4) . . ?
C25 C26 H26 119.0 . . ?
C4 C25 H25 119.8 . . ?
C26 C25 C4 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C14 C13 C6 118.6(3) . . ?
C18 C13 C6 123.6(3) . . ?
C18 C13 C14 117.5(3) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(3) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 C17 121.0(3) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C7 C12 H12 118.7 . . ?
C11 C12 C7 122.5(5) . . ?
C11 C12 H12 118.7 . . ?
C10 C11 C12 120.6(6) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
O1 B1 C1 114.0(8) . . ?
O2 B1 O1 117.8(11) . . ?
O2 B1 C1 128.0(10) . . ?
O2A B1A C1 115.8(17) . . ?
O2A B1A O1A 121(2) . . ?
O1A B1A C1 123.2(17) . . ?
B1A O2A H2AA 109.5 . . ?
B1A O1A H1A 109.5 . . ?
B2A O3A H3A 109.5 . . ?
O3A B2A C27 121.1(16) . . ?
O3A B2A O4A 117.3(18) . . ?
O4A B2A C27 121.4(10) . . ?
B2A O4A H4A 109.5 . . ?
C55 O8 C54 116.9(9) . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
O8 C55 C56 113.0(10) . . ?
O9 C55 O8 123.0(8) . . ?
O9 C55 C56 123.9(11) . . ?
O8 C54 H54A 110.1 . . ?
O8 C54 H54B 110.1 . . ?
O8 C54 C53 108.1(8) . . ?
H54A C54 H54B 108.4 . . ?
C53 C54 H54A 110.1 . . ?
C53 C54 H54B 110.1 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C58 O5 C59 123.5(19) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C58 C57 H57A 110.7 . . ?
C58 C57 H57B 108.2 . . ?
C58 C57 H57C 109.6 . . ?
O5 C58 C57 99.0(17) . . ?
O6 C58 O5 134.6(18) . . ?
O6 C58 C57 126.3(19) . . ?
O5 C59 H59A 111.7 . . ?
O5 C59 H59B 111.7 . . ?
O5 C59 C60 100(2) . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59A 111.7 . . ?
C60 C59 H59B 111.7 . . ?
C59 C60 H60A 109.2 . . ?
C59 C60 H60B 110.3 . . ?
C59 C60 H60C 108.9 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 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
C27 C28 C29 C30 3.8(7) . . . . ?
C27 C52 C51 C30 3.7(7) . . . . ?
C28 C27 C52 C51 -3.7(7) . . . . ?
C28 C27 B2 O3 -164.2(16) . . . . ?
C28 C27 B2 O4 14.7(16) . . . . ?
C28 C27 B2A O3A -170.6(12) . . . . ?
C28 C27 B2A O4A 15.4(13) . . . . ?
C28 C29 C30 C31 170.0(4) . . . . ?
C28 C29 C30 C51 -3.8(6) . . . . ?
C29 C30 C31 C32 58.6(6) . . . . ?
C29 C30 C31 C45 -119.8(4) . . . . ?
C29 C30 C51 C52 0.1(6) . . . . ?
C30 C31 C32 C33 7.1(5) . . . . ?
C30 C31 C32 C39 -173.2(3) . . . . ?
C30 C31 C45 C46 -128.9(4) . . . . ?
C30 C31 C45 C50 40.4(5) . . . . ?
C31 C30 C51 C52 -174.0(4) . . . . ?
C31 C32 C33 C34 52.2(5) . . . . ?
C31 C32 C33 C38 -134.0(3) . . . . ?
C31 C32 C39 C40 54.3(5) . . . . ?
C31 C32 C39 C44 -130.5(4) . . . . ?
C31 C45 C46 C47 173.8(4) . . . . ?
C31 C45 C50 C49 -174.1(4) . . . . ?
C32 C31 C45 C46 52.7(6) . . . . ?
C32 C31 C45 C50 -138.0(4) . . . . ?
C32 C33 C34 C35 176.0(3) . . . . ?
C32 C33 C38 C37 -176.2(3) . . . . ?
C32 C39 C40 C41 176.5(3) . . . . ?
C32 C39 C44 C43 -176.9(3) . . . . ?
C33 C32 C39 C40 -126.0(3) . . . . ?
C33 C32 C39 C44 49.2(4) . . . . ?
C33 C34 C35 C36 -0.3(6) . . . . ?
C34 C33 C38 C37 -2.1(5) . . . . ?
C34 C35 C36 C37 -1.7(6) . . . . ?
C35 C36 C37 C38 1.7(6) . . . . ?
C36 C37 C38 C33 0.2(5) . . . . ?
C52 C27 C28 C29 -0.1(7) . . . . ?
C52 C27 B2 O3 32.6(19) . . . . ?
C52 C27 B2 O4 -148.5(11) . . . . ?
C52 C27 B2A O3A -1.1(15) . . . . ?
C52 C27 B2A O4A -175.1(8) . . . . ?
C51 C30 C31 C32 -127.6(4) . . . . ?
C51 C30 C31 C45 54.0(5) . . . . ?
C45 C31 C32 C33 -174.6(3) . . . . ?
C45 C31 C32 C39 5.1(6) . . . . ?
C45 C46 C47 C48 -0.2(7) . . . . ?
C46 C45 C50 C49 -3.9(6) . . . . ?
C46 C47 C48 C49 -4.5(8) . . . . ?
C47 C48 C49 C50 4.8(8) . . . . ?
C48 C49 C50 C45 -0.6(8) . . . . ?
C50 C45 C46 C47 4.3(6) . . . . ?
C38 C33 C34 C35 2.2(5) . . . . ?
C39 C32 C33 C34 -127.5(3) . . . . ?
C39 C32 C33 C38 46.3(4) . . . . ?
C39 C40 C41 C42 0.1(6) . . . . ?
C40 C39 C44 C43 -1.5(5) . . . . ?
C40 C41 C42 C43 -1.1(6) . . . . ?
C41 C42 C43 C44 0.8(5) . . . . ?
C42 C43 C44 C39 0.5(5) . . . . ?
C44 C39 C40 C41 1.3(5) . . . . ?
B2 C27 C28 C29 -163.8(7) . . . . ?
B2 C27 C52 C51 160.0(7) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C1 C26 C25 C4 1.1(6) . . . . ?
C2 C1 C26 C25 -1.9(6) . . . . ?
C2 C1 B1 O1 -162.7(15) . . . . ?
C2 C1 B1 O2 12.0(12) . . . . ?
C2 C1 B1A O2A 21(2) . . . . ?
C2 C1 B1A O1A -165(3) . . . . ?
C2 C3 C4 C5 -178.1(4) . . . . ?
C2 C3 C4 C25 -1.6(5) . . . . ?
C3 C4 C5 C6 -132.7(4) . . . . ?
C3 C4 C5 C19 47.6(4) . . . . ?
C3 C4 C25 C26 0.7(5) . . . . ?
C4 C5 C6 C7 -176.6(3) . . . . ?
C4 C5 C6 C13 5.0(5) . . . . ?
C4 C5 C19 C20 52.8(5) . . . . ?
C4 C5 C19 C24 -121.6(4) . . . . ?
C5 C4 C25 C26 177.0(3) . . . . ?
C5 C6 C7 C8 51.4(6) . . . . ?
C5 C6 C7 C12 -131.6(4) . . . . ?
C5 C6 C13 C14 -131.8(4) . . . . ?
C5 C6 C13 C18 53.6(5) . . . . ?
C5 C19 C20 C21 -178.1(4) . . . . ?
C5 C19 C24 C23 177.8(4) . . . . ?
C6 C5 C19 C20 -127.0(4) . . . . ?
C6 C5 C19 C24 58.6(5) . . . . ?
C6 C7 C8 C9 175.2(4) . . . . ?
C6 C7 C12 C11 -178.9(4) . . . . ?
C6 C13 C14 C15 -175.8(3) . . . . ?
C6 C13 C18 C17 174.2(3) . . . . ?
C7 C6 C13 C14 49.7(4) . . . . ?
C7 C6 C13 C18 -124.9(4) . . . . ?
C7 C8 C9 C10 4.9(8) . . . . ?
C7 C12 C11 C10 2.5(8) . . . . ?
C8 C7 C12 C11 -1.6(7) . . . . ?
C8 C9 C10 C11 -4.1(9) . . . . ?
C9 C10 C11 C12 0.4(8) . . . . ?
C19 C5 C6 C7 3.1(5) . . . . ?
C19 C5 C6 C13 -175.3(3) . . . . ?
C19 C20 C21 C22 1.5(8) . . . . ?
C20 C19 C24 C23 3.5(7) . . . . ?
C20 C21 C22 C23 1.0(8) . . . . ?
C21 C22 C23 C24 -1.4(8) . . . . ?
C22 C23 C24 C19 -0.9(8) . . . . ?
C24 C19 C20 C21 -3.7(7) . . . . ?
C26 C1 C2 C3 1.0(7) . . . . ?
C26 C1 B1 O1 25.8(17) . . . . ?
C26 C1 B1 O2 -159.6(8) . . . . ?
C26 C1 B1A O2A -173.2(13) . . . . ?
C26 C1 B1A O1A 1(3) . . . . ?
C25 C4 C5 C6 51.0(5) . . . . ?
C25 C4 C5 C19 -128.7(3) . . . . ?
C13 C6 C7 C8 -130.1(4) . . . . ?
C13 C6 C7 C12 46.9(5) . . . . ?
C13 C14 C15 C16 1.3(5) . . . . ?
C14 C13 C18 C17 -0.4(5) . . . . ?
C14 C15 C16 C17 -0.5(5) . . . . ?
C15 C16 C17 C18 -0.8(5) . . . . ?
C16 C17 C18 C13 1.3(5) . . . . ?
C18 C13 C14 C15 -0.8(5) . . . . ?
C12 C7 C8 C9 -1.9(6) . . . . ?
B1 C1 C2 C3 -171.0(6) . . . . ?
B1 C1 C26 C25 169.9(6) . . . . ?
B1A C1 C2 C3 165.9(11) . . . . ?
B1A C1 C26 C25 -168.9(10) . . . . ?
B2A C27 C28 C29 169.4(7) . . . . ?
B2A C27 C52 C51 -173.9(6) . . . . ?
C55 O8 C54 C53 176.7(8) . . . . ?
C54 O8 C55 O9 -2.8(13) . . . . ?
C54 O8 C55 C56 178.6(7) . . . . ?
C58 O5 C59 C60 -175.3(12) . . . . ?
C59 O5 C58 O6 2(3) . . . . ?
C59 O5 C58 C57 -177.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
