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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# 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_m18_a03sad
_database_code_depnum_ccdc_archive 'CCDC 1840367'
_audit_update_record             
;
2018-04-29 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;
_audit_creation_date             2018-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H33 B Br2 O2'
_chemical_formula_sum            'C26 H33 B Br2 O2'
_chemical_formula_weight         548.15
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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                   9.0914(12)
_cell_length_b                   10.6006(14)
_cell_length_c                   14.3655(18)
_cell_angle_alpha                71.643(2)
_cell_angle_beta                 86.345(2)
_cell_angle_gamma                78.848(2)
_cell_volume                     1289.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4676
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.163
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.3691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1344 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.4947.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20064
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.160
_diffrn_reflns_theta_min         2.059
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.901
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6010
_reflns_number_total             7513
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.967
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         7513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.048
_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)+(0.0420P)²+0.1840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1002
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C11(H11), C13(H13)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C)
;
_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
Br1 Br 0.40240(3) 0.69783(3) 0.54017(2) 0.03364(8) Uani 1 1 d . . . . .
Br2 Br -0.21092(2) 0.96077(2) -0.01372(2) 0.02333(7) Uani 1 1 d . . . . .
O1 O 0.30618(16) 0.65571(14) 0.37782(10) 0.0181(3) Uani 1 1 d . . . . .
O2 O -0.00064(15) 0.79202(14) 0.11975(10) 0.0147(3) Uani 1 1 d . . . . .
C1 C 0.2108(2) 0.7120(2) 0.29667(15) 0.0157(4) Uani 1 1 d . . . . .
C2 C 0.1399(2) 0.8365(2) 0.29864(16) 0.0189(4) Uani 1 1 d . . . . .
H2 H 0.070642 0.896318 0.252999 0.023 Uiso 1 1 calc R . . . .
C3 C 0.1905(3) 0.8590(2) 0.38316(17) 0.0230(5) Uani 1 1 d . . . . .
H3 H 0.161036 0.935068 0.403696 0.028 Uiso 1 1 calc R . . . .
C4 C 0.2893(2) 0.7474(2) 0.42650(15) 0.0200(4) Uani 1 1 d . . . . .
C5 C 0.1034(2) 0.67120(19) 0.14030(15) 0.0149(4) Uani 1 1 d . . . . .
C6 C 0.0974(2) 0.6177(2) 0.06590(15) 0.0176(4) Uani 1 1 d . . . . .
H6 H 0.154153 0.536691 0.061667 0.021 Uiso 1 1 calc R . . . .
C7 C -0.0098(2) 0.7064(2) -0.00380(15) 0.0186(4) Uani 1 1 d . . . . .
H7 H -0.036639 0.696518 -0.062173 0.022 Uiso 1 1 calc R . . . .
C8 C -0.0641(2) 0.8082(2) 0.03350(15) 0.0161(4) Uani 1 1 d . . . . .
C9 C 0.3172(2) 0.48370(19) 0.24328(14) 0.0139(4) Uani 1 1 d . . . . .
C10 C 0.4627(2) 0.47494(19) 0.19980(14) 0.0138(4) Uani 1 1 d . . . . .
C11 C 0.5477(2) 0.3477(2) 0.20618(15) 0.0157(4) Uani 1 1 d . . . . .
H11 H 0.644074 0.343089 0.179956 0.019 Uiso 1 1 calc R . . . .
C12 C 0.4953(2) 0.22748(19) 0.24985(15) 0.0154(4) Uani 1 1 d . . . . .
C13 C 0.3541(2) 0.2382(2) 0.29208(15) 0.0176(4) Uani 1 1 d . . . . .
H13 H 0.316605 0.159280 0.321662 0.021 Uiso 1 1 calc R . . . .
C14 C 0.2646(2) 0.3611(2) 0.29275(14) 0.0155(4) Uani 1 1 d . . . . .
C15 C 0.5428(2) 0.59637(19) 0.15083(15) 0.0149(4) Uani 1 1 d . . . . .
C16 C 0.4383(2) 0.7287(2) 0.09807(16) 0.0200(4) Uani 1 1 d . . . . .
H16A H 0.386549 0.716160 0.046380 0.030 Uiso 1 1 calc GR . . . .
H16B H 0.496212 0.798645 0.070848 0.030 Uiso 1 1 calc GR . . . .
H16C H 0.366647 0.754272 0.143973 0.030 Uiso 1 1 calc GR . . . .
C17 C 0.6291(3) 0.6202(2) 0.23064(16) 0.0222(5) Uani 1 1 d . . . . .
H17A H 0.559408 0.645727 0.277495 0.033 Uiso 1 1 calc GR . . . .
H17B H 0.684854 0.691091 0.201056 0.033 Uiso 1 1 calc GR . . . .
H17C H 0.696776 0.538585 0.263181 0.033 Uiso 1 1 calc GR . . . .
C18 C 0.6553(2) 0.5678(2) 0.07214(17) 0.0230(5) Uani 1 1 d . . . . .
H18A H 0.738247 0.499249 0.103064 0.035 Uiso 1 1 calc GR . . . .
H18B H 0.691101 0.649105 0.036219 0.035 Uiso 1 1 calc GR . . . .
H18C H 0.606813 0.537279 0.027988 0.035 Uiso 1 1 calc GR . . . .
C19 C 0.5855(2) 0.0891(2) 0.25185(16) 0.0191(4) Uani 1 1 d . . . . .
C20 C 0.7424(3) 0.0973(2) 0.2068(2) 0.0293(5) Uani 1 1 d . . . . .
H20A H 0.733635 0.155665 0.140287 0.044 Uiso 1 1 calc GR . . . .
H20B H 0.793432 0.008574 0.208028 0.044 Uiso 1 1 calc GR . . . .
H20C H 0.798426 0.132715 0.244085 0.044 Uiso 1 1 calc GR . . . .
C21 C 0.6012(3) -0.0061(2) 0.35784(18) 0.0346(6) Uani 1 1 d . . . . .
H21A H 0.655591 0.029716 0.395692 0.052 Uiso 1 1 calc GR . . . .
H21B H 0.654348 -0.093760 0.358069 0.052 Uiso 1 1 calc GR . . . .
H21C H 0.503400 -0.013738 0.385992 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.5000(3) 0.0289(2) 0.19205(18) 0.0238(5) Uani 1 1 d . . . . .
H22A H 0.404002 0.016973 0.221837 0.036 Uiso 1 1 calc GR . . . .
H22B H 0.556545 -0.056989 0.190798 0.036 Uiso 1 1 calc GR . . . .
H22C H 0.486134 0.089180 0.126242 0.036 Uiso 1 1 calc GR . . . .
C23 C 0.1136(2) 0.3479(2) 0.34854(15) 0.0177(4) Uani 1 1 d . . . . .
C24 C 0.1446(3) 0.2446(2) 0.45129(17) 0.0281(5) Uani 1 1 d . . . . .
H24A H 0.188749 0.157703 0.445028 0.042 Uiso 1 1 calc GR . . . .
H24B H 0.052091 0.238220 0.487155 0.042 Uiso 1 1 calc GR . . . .
H24C H 0.212157 0.273342 0.485713 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.0123(3) 0.2979(2) 0.29139(18) 0.0269(5) Uani 1 1 d . . . . .
H25A H -0.010565 0.364022 0.228403 0.040 Uiso 1 1 calc GR . . . .
H25B H -0.079047 0.284232 0.327367 0.040 Uiso 1 1 calc GR . . . .
H25C H 0.063097 0.214072 0.282716 0.040 Uiso 1 1 calc GR . . . .
C26 C 0.0257(2) 0.4765(2) 0.36627(16) 0.0209(4) Uani 1 1 d . . . . .
H26A H 0.085559 0.507917 0.403972 0.031 Uiso 1 1 calc GR . . . .
H26B H -0.064894 0.457555 0.401529 0.031 Uiso 1 1 calc GR . . . .
H26C H 0.001084 0.544966 0.304453 0.031 Uiso 1 1 calc GR . . . .
B1 B 0.2088(2) 0.6248(2) 0.22916(16) 0.0145(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C4 1.861(2) . ?
Br2 C8 1.856(2) . ?
O1 C1 1.399(2) . ?
O1 C4 1.347(3) . ?
O2 C5 1.397(2) . ?
O2 C8 1.348(2) . ?
C1 C2 1.360(3) . ?
C1 B1 1.539(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.428(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.338(3) . ?
C5 C6 1.367(3) . ?
C5 B1 1.539(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.419(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.349(3) . ?
C9 C10 1.426(3) . ?
C9 C14 1.427(3) . ?
C9 B1 1.585(3) . ?
C10 C11 1.397(3) . ?
C10 C15 1.552(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.392(3) . ?
C12 C13 1.384(3) . ?
C12 C19 1.529(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.398(3) . ?
C14 C23 1.553(3) . ?
C15 C16 1.534(3) . ?
C15 C17 1.538(3) . ?
C15 C18 1.537(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.535(3) . ?
C19 C21 1.537(3) . ?
C19 C22 1.540(3) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.541(3) . ?
C23 C25 1.538(3) . ?
C23 C26 1.528(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
C4 O1 C1 106.52(16) . . ?
C8 O2 C5 106.26(15) . . ?
O1 C1 B1 116.48(17) . . ?
C2 C1 O1 107.89(18) . . ?
C2 C1 B1 135.63(19) . . ?
C1 C2 H2 126.0 . . ?
C1 C2 C3 107.95(19) . . ?
C3 C2 H2 126.0 . . ?
C2 C3 H3 127.3 . . ?
C4 C3 C2 105.31(19) . . ?
C4 C3 H3 127.3 . . ?
O1 C4 Br1 115.92(16) . . ?
C3 C4 Br1 131.74(17) . . ?
C3 C4 O1 112.33(19) . . ?
O2 C5 B1 121.43(17) . . ?
C6 C5 O2 107.75(17) . . ?
C6 C5 B1 130.62(19) . . ?
C5 C6 H6 125.7 . . ?
C5 C6 C7 108.63(19) . . ?
C7 C6 H6 125.7 . . ?
C6 C7 H7 127.7 . . ?
C8 C7 C6 104.61(18) . . ?
C8 C7 H7 127.7 . . ?
O2 C8 Br2 116.75(15) . . ?
O2 C8 C7 112.75(18) . . ?
C7 C8 Br2 130.50(16) . . ?
C10 C9 C14 118.31(18) . . ?
C10 C9 B1 121.50(16) . . ?
C14 C9 B1 119.93(17) . . ?
C9 C10 C15 125.30(17) . . ?
C11 C10 C9 119.16(17) . . ?
C11 C10 C15 115.40(17) . . ?
C10 C11 H11 118.4 . . ?
C12 C11 C10 123.26(19) . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C19 123.05(19) . . ?
C13 C12 C11 116.59(18) . . ?
C13 C12 C19 120.37(17) . . ?
C12 C13 H13 118.2 . . ?
C12 C13 C14 123.69(18) . . ?
C14 C13 H13 118.2 . . ?
C9 C14 C23 126.53(18) . . ?
C13 C14 C9 118.85(19) . . ?
C13 C14 C23 114.61(17) . . ?
C16 C15 C10 114.77(16) . . ?
C16 C15 C17 108.65(17) . . ?
C16 C15 C18 105.12(17) . . ?
C17 C15 C10 108.23(16) . . ?
C18 C15 C10 111.45(16) . . ?
C18 C15 C17 108.43(17) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 C20 112.58(17) . . ?
C12 C19 C21 110.11(18) . . ?
C12 C19 C22 108.27(17) . . ?
C20 C19 C21 108.9(2) . . ?
C20 C19 C22 108.19(18) . . ?
C21 C19 C22 108.68(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C14 108.94(17) . . ?
C25 C23 C14 108.93(17) . . ?
C25 C23 C24 109.44(18) . . ?
C26 C23 C14 116.01(16) . . ?
C26 C23 C24 105.37(18) . . ?
C26 C23 C25 107.98(18) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 B1 C9 123.14(18) . . ?
C5 B1 C1 121.91(18) . . ?
C5 B1 C9 114.93(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_m18_a13sad
_database_code_depnum_ccdc_archive 'CCDC 1840368'
_audit_update_record             
;
2018-04-29 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;
_audit_creation_date             2018-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.75(C26 H33 B I2 O2)'
_chemical_formula_sum            'C19.50 H24.75 B0.75 I1.50 O1.50'
_chemical_formula_weight         481.60
_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'
I I -0.4742 1.8119 '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                   10.7568(12)
_cell_length_b                   17.0259(18)
_cell_length_c                   22.758(2)
_cell_angle_alpha                94.956(2)
_cell_angle_beta                 94.394(2)
_cell_angle_gamma                103.556(2)
_cell_volume                     4016.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8399
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.30
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.368
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1441 before and 0.0464 after correction.
The Ratio of minimum to maximum transmission is 0.7770.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45558
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.584
_diffrn_reflns_theta_min         0.903
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12055
_reflns_number_total             15014
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         1.579
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         15014
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+0.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0901
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C11(H11), C13(H13), C28(H28), C29(H29),
 C32(H32), C33(H33), C37(H37), C39(H39), C55(H55), C56(H56), C59(H59), C60(H60),
  C64(H64), C66(H66)
2.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C69(H69A,
 H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C73(H73A,H73B,H73C),
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C77(H77A,H77B,H77C), C78(H78A,H78B,
 H78C), C79(H79A,H79B,H79C)
;
_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
I1 I -0.03434(3) 0.67706(2) 0.20025(2) 0.03531(8) Uani 1 1 d . . . . .
I2 I 0.32394(2) 1.25540(2) 0.22722(2) 0.02452(7) Uani 1 1 d . . . . .
O1 O 0.1760(2) 0.81657(14) 0.18563(11) 0.0191(6) Uani 1 1 d . . . . .
O2 O 0.3351(2) 1.08464(13) 0.20380(11) 0.0162(5) Uani 1 1 d . . . . .
C1 C 0.2233(4) 0.9013(2) 0.19718(16) 0.0175(8) Uani 1 1 d . . . . .
C2 C 0.1371(4) 0.9304(2) 0.22781(17) 0.0210(8) Uani 1 1 d . . . . .
H2 H 0.144398 0.984675 0.241122 0.025 Uiso 1 1 calc R . . . .
C3 C 0.0343(4) 0.8645(2) 0.23612(17) 0.0235(9) Uani 1 1 d . . . . .
H3 H -0.037749 0.866736 0.255717 0.028 Uiso 1 1 calc R . . . .
C4 C 0.0626(4) 0.7983(2) 0.20984(17) 0.0218(9) Uani 1 1 d . . . . .
C5 C 0.4026(3) 1.0318(2) 0.17792(16) 0.0154(8) Uani 1 1 d . . . . .
C6 C 0.5060(4) 1.0781(2) 0.15586(17) 0.0202(8) Uani 1 1 d . . . . .
H6 H 0.567225 1.058584 0.136220 0.024 Uiso 1 1 calc R . . . .
C7 C 0.5049(3) 1.1610(2) 0.16785(16) 0.0198(8) Uani 1 1 d . . . . .
H7 H 0.564326 1.205906 0.158099 0.024 Uiso 1 1 calc R . . . .
C8 C 0.3999(3) 1.1612(2) 0.19623(16) 0.0177(8) Uani 1 1 d . . . . .
C9 C 0.4321(3) 0.8895(2) 0.13501(16) 0.0153(8) Uani 1 1 d . . . . .
C10 C 0.5425(4) 0.8702(2) 0.16267(16) 0.0176(8) Uani 1 1 d . . . . .
C11 C 0.6274(3) 0.8418(2) 0.12761(16) 0.0179(8) Uani 1 1 d . . . . .
H11 H 0.700960 0.831490 0.146346 0.021 Uiso 1 1 calc R . . . .
C12 C 0.6073(3) 0.8282(2) 0.06624(16) 0.0161(8) Uani 1 1 d . . . . .
C13 C 0.4946(3) 0.8422(2) 0.04017(16) 0.0154(8) Uani 1 1 d . . . . .
H13 H 0.476040 0.830120 -0.000663 0.019 Uiso 1 1 calc R . . . .
C14 C 0.4074(3) 0.8734(2) 0.07214(16) 0.0151(8) Uani 1 1 d . . . . .
C15 C 0.5838(4) 0.8809(2) 0.23017(16) 0.0185(8) Uani 1 1 d . . . . .
C16 C 0.4804(4) 0.8940(2) 0.26985(17) 0.0250(9) Uani 1 1 d . . . . .
H16A H 0.459442 0.944669 0.263529 0.037 Uiso 1 1 calc GR . . . .
H16B H 0.511926 0.895361 0.310631 0.037 Uiso 1 1 calc GR . . . .
H16C H 0.404844 0.850398 0.260305 0.037 Uiso 1 1 calc GR . . . .
C17 C 0.6238(4) 0.8043(2) 0.24861(18) 0.0287(10) Uani 1 1 d . . . . .
H17A H 0.554354 0.757301 0.236962 0.043 Uiso 1 1 calc GR . . . .
H17B H 0.643911 0.809901 0.290823 0.043 Uiso 1 1 calc GR . . . .
H17C H 0.698003 0.798184 0.229488 0.043 Uiso 1 1 calc GR . . . .
C18 C 0.7003(4) 0.9546(2) 0.24452(17) 0.0264(9) Uani 1 1 d . . . . .
H18A H 0.768595 0.946464 0.221757 0.040 Uiso 1 1 calc GR . . . .
H18B H 0.728982 0.960248 0.286004 0.040 Uiso 1 1 calc GR . . . .
H18C H 0.675651 1.002924 0.234738 0.040 Uiso 1 1 calc GR . . . .
C19 C 0.7053(3) 0.7983(2) 0.03026(17) 0.0185(8) Uani 1 1 d . . . . .
C20 C 0.8395(4) 0.8559(3) 0.04678(18) 0.0302(10) Uani 1 1 d . . . . .
H20A H 0.838224 0.909102 0.036272 0.045 Uiso 1 1 calc GR . . . .
H20B H 0.901524 0.835652 0.025710 0.045 Uiso 1 1 calc GR . . . .
H20C H 0.862360 0.858749 0.088664 0.045 Uiso 1 1 calc GR . . . .
C21 C 0.7111(4) 0.7123(2) 0.04442(19) 0.0312(10) Uani 1 1 d . . . . .
H21A H 0.728389 0.712364 0.086440 0.047 Uiso 1 1 calc GR . . . .
H21B H 0.778273 0.696008 0.024702 0.047 Uiso 1 1 calc GR . . . .
H21C H 0.630311 0.674840 0.030928 0.047 Uiso 1 1 calc GR . . . .
C22 C 0.6733(4) 0.7962(2) -0.03642(16) 0.0224(9) Uani 1 1 d . . . . .
H22A H 0.593527 0.757095 -0.048738 0.034 Uiso 1 1 calc GR . . . .
H22B H 0.740557 0.781216 -0.056860 0.034 Uiso 1 1 calc GR . . . .
H22C H 0.665786 0.848951 -0.045627 0.034 Uiso 1 1 calc GR . . . .
C23 C 0.2882(3) 0.8842(2) 0.03330(16) 0.0181(8) Uani 1 1 d . . . . .
C24 C 0.1958(5) 0.8012(3) 0.0176(3) 0.079(2) Uani 1 1 d . . . . .
H24A H 0.237033 0.766105 -0.004947 0.119 Uiso 1 1 calc GR . . . .
H24B H 0.120521 0.806814 -0.005518 0.119 Uiso 1 1 calc GR . . . .
H24C H 0.171594 0.778129 0.053289 0.119 Uiso 1 1 calc GR . . . .
C25 C 0.2125(5) 0.9396(3) 0.0610(2) 0.0526(15) Uani 1 1 d . . . . .
H25A H 0.173726 0.916281 0.094105 0.079 Uiso 1 1 calc GR . . . .
H25B H 0.146561 0.945941 0.032149 0.079 Uiso 1 1 calc GR . . . .
H25C H 0.268987 0.991731 0.074284 0.079 Uiso 1 1 calc GR . . . .
C26 C 0.3268(5) 0.9187(4) -0.0230(2) 0.089(3) Uani 1 1 d . . . . .
H26A H 0.392468 0.968231 -0.013633 0.134 Uiso 1 1 calc GR . . . .
H26B H 0.253391 0.929808 -0.044389 0.134 Uiso 1 1 calc GR . . . .
H26C H 0.359045 0.880269 -0.046982 0.134 Uiso 1 1 calc GR . . . .
B1 B 0.3501(4) 0.9389(2) 0.17233(18) 0.0158(9) Uani 1 1 d . . . . .
I3 I 1.36761(3) 0.65612(2) 0.11387(2) 0.03422(8) Uani 1 1 d . . . . .
I4 I 1.02931(2) 0.07421(2) 0.11759(2) 0.02472(7) Uani 1 1 d . . . . .
O3 O 1.1702(2) 0.51524(14) 0.13692(11) 0.0189(6) Uani 1 1 d . . . . .
O4 O 1.0204(2) 0.24591(13) 0.13328(11) 0.0166(5) Uani 1 1 d . . . . .
C27 C 1.1337(3) 0.4305(2) 0.13456(15) 0.0146(8) Uani 1 1 d . . . . .
C28 C 1.2269(4) 0.4006(2) 0.10997(17) 0.0211(8) Uani 1 1 d . . . . .
H28 H 1.226768 0.346016 0.102688 0.025 Uiso 1 1 calc R . . . .
C29 C 1.3244(4) 0.4672(2) 0.09740(16) 0.0218(9) Uani 1 1 d . . . . .
H29 H 1.399893 0.465008 0.080720 0.026 Uiso 1 1 calc R . . . .
C30 C 1.2852(4) 0.5341(2) 0.11452(17) 0.0209(9) Uani 1 1 d . . . . .
C31 C 0.9544(3) 0.3009(2) 0.15697(15) 0.0146(8) Uani 1 1 d . . . . .
C32 C 0.8516(3) 0.2576(2) 0.18185(16) 0.0191(8) Uani 1 1 d . . . . .
H32 H 0.791228 0.279064 0.200593 0.023 Uiso 1 1 calc R . . . .
C33 C 0.8531(4) 0.1741(2) 0.17410(17) 0.0211(8) Uani 1 1 d . . . . .
H33 H 0.794719 0.130654 0.186407 0.025 Uiso 1 1 calc R . . . .
C34 C 0.9563(3) 0.1711(2) 0.14534(16) 0.0182(8) Uani 1 1 d . . . . .
C35 C 0.9212(3) 0.44387(19) 0.19258(16) 0.0144(8) Uani 1 1 d . . . . .
C36 C 0.9424(3) 0.4638(2) 0.25541(16) 0.0150(8) Uani 1 1 d . . . . .
C37 C 0.8515(3) 0.4947(2) 0.28456(16) 0.0173(8) Uani 1 1 d . . . . .
H37 H 0.866739 0.507910 0.325400 0.021 Uiso 1 1 calc R . . . .
C38 C 0.7397(3) 0.5066(2) 0.25595(16) 0.0159(8) Uani 1 1 d . . . . .
C39 C 0.7224(3) 0.4894(2) 0.19557(16) 0.0167(8) Uani 1 1 d . . . . .
H39 H 0.649243 0.498296 0.175439 0.020 Uiso 1 1 calc R . . . .
C40 C 0.8094(3) 0.45908(19) 0.16220(15) 0.0147(8) Uani 1 1 d . . . . .
C42 C 1.0668(4) 0.4592(2) 0.29342(16) 0.0192(8) Uani 1 1 d . . . . .
C43 C 1.1148(4) 0.3837(3) 0.2787(2) 0.0363(11) Uani 1 1 d . . . . .
H43A H 1.046615 0.336313 0.280058 0.054 Uiso 1 1 calc GR . . . .
H43B H 1.185407 0.383118 0.307006 0.054 Uiso 1 1 calc GR . . . .
H43C H 1.142941 0.383944 0.239657 0.054 Uiso 1 1 calc GR . . . .
C44 C 1.1745(4) 0.5355(2) 0.2860(2) 0.0343(11) Uani 1 1 d . . . . .
H44A H 1.192685 0.534717 0.245388 0.051 Uiso 1 1 calc GR . . . .
H44B H 1.250754 0.535140 0.310765 0.051 Uiso 1 1 calc GR . . . .
H44C H 1.146459 0.583630 0.297432 0.051 Uiso 1 1 calc GR . . . .
C45 C 1.0479(4) 0.4624(3) 0.35940(18) 0.0354(11) Uani 1 1 d . . . . .
H45A H 1.035429 0.514691 0.373028 0.053 Uiso 1 1 calc GR . . . .
H45B H 1.122493 0.453590 0.381227 0.053 Uiso 1 1 calc GR . . . .
H45C H 0.973806 0.420903 0.365372 0.053 Uiso 1 1 calc GR . . . .
C46 C 0.6439(4) 0.5390(2) 0.29194(17) 0.0216(9) Uani 1 1 d . . . . .
C47 C 0.7136(4) 0.6188(2) 0.3295(2) 0.0342(11) Uani 1 1 d . . . . .
H47A H 0.778902 0.608682 0.356954 0.051 Uiso 1 1 calc GR . . . .
H47B H 0.652923 0.639846 0.351003 0.051 Uiso 1 1 calc GR . . . .
H47C H 0.752388 0.657623 0.304048 0.051 Uiso 1 1 calc GR . . . .
C48 C 0.5865(4) 0.4775(2) 0.33295(19) 0.0322(10) Uani 1 1 d . . . . .
H48A H 0.539902 0.428105 0.309822 0.048 Uiso 1 1 calc GR . . . .
H48B H 0.529209 0.499000 0.356423 0.048 Uiso 1 1 calc GR . . . .
H48C H 0.654172 0.466539 0.358550 0.048 Uiso 1 1 calc GR . . . .
C49 C 0.5351(4) 0.5567(3) 0.25258(19) 0.0371(11) Uani 1 1 d . . . . .
H49A H 0.570324 0.592725 0.224583 0.056 Uiso 1 1 calc GR . . . .
H49B H 0.482415 0.581670 0.276599 0.056 Uiso 1 1 calc GR . . . .
H49C H 0.483921 0.506780 0.231693 0.056 Uiso 1 1 calc GR . . . .
C50 C 0.7702(3) 0.4418(2) 0.09460(16) 0.0187(8) Uani 1 1 d . . . . .
C51 C 0.7296(4) 0.5153(2) 0.07105(17) 0.0273(9) Uani 1 1 d . . . . .
H51A H 0.656444 0.524252 0.089876 0.041 Uiso 1 1 calc GR . . . .
H51B H 0.707512 0.504646 0.028963 0.041 Uiso 1 1 calc GR . . . .
H51C H 0.799407 0.562794 0.079661 0.041 Uiso 1 1 calc GR . . . .
C52 C 0.6550(4) 0.3672(2) 0.08290(17) 0.0245(9) Uani 1 1 d . . . . .
H52A H 0.680898 0.320219 0.094769 0.037 Uiso 1 1 calc GR . . . .
H52B H 0.625666 0.358415 0.041410 0.037 Uiso 1 1 calc GR . . . .
H52C H 0.586744 0.376609 0.105238 0.037 Uiso 1 1 calc GR . . . .
C53 C 0.8754(4) 0.4262(2) 0.05691(16) 0.0242(9) Uani 1 1 d . . . . .
H53A H 0.949511 0.471177 0.064766 0.036 Uiso 1 1 calc GR . . . .
H53B H 0.844341 0.420275 0.015696 0.036 Uiso 1 1 calc GR . . . .
H53C H 0.898499 0.377378 0.066608 0.036 Uiso 1 1 calc GR . . . .
B2 B 1.0054(4) 0.3930(2) 0.15879(17) 0.0156(9) Uani 1 1 d . . . . .
I5 I 0.31468(3) 0.02199(2) 0.54793(2) 0.03211(8) Uani 1 1 d . . . . .
I6 I 0.65803(3) 0.59586(2) 0.53339(2) 0.03102(8) Uani 1 1 d . . . . .
O5 O 0.5242(2) 0.15834(14) 0.52693(11) 0.0179(6) Uani 1 1 d . . . . .
O6 O 0.6736(2) 0.42465(14) 0.52433(11) 0.0173(5) Uani 1 1 d . . . . .
C54 C 0.5744(3) 0.2425(2) 0.53680(16) 0.0163(8) Uani 1 1 d . . . . .
C55 C 0.4954(3) 0.2746(2) 0.57009(16) 0.0190(8) Uani 1 1 d . . . . .
H55 H 0.506575 0.329228 0.583336 0.023 Uiso 1 1 calc R . . . .
C56 C 0.3925(4) 0.2101(2) 0.58118(16) 0.0216(9) Uani 1 1 d . . . . .
H56 H 0.323738 0.214037 0.602675 0.026 Uiso 1 1 calc R . . . .
C57 C 0.4149(3) 0.1424(2) 0.55436(17) 0.0200(8) Uani 1 1 d . . . . .
C58 C 0.7416(3) 0.3693(2) 0.50234(16) 0.0158(8) Uani 1 1 d . . . . .
C59 C 0.8407(4) 0.4115(2) 0.47485(17) 0.0203(8) Uani 1 1 d . . . . .
H59 H 0.901494 0.389726 0.456620 0.024 Uiso 1 1 calc R . . . .
C60 C 0.8350(4) 0.4946(2) 0.47892(17) 0.0232(9) Uani 1 1 d . . . . .
H60 H 0.890239 0.537068 0.463909 0.028 Uiso 1 1 calc R . . . .
C61 C 0.7333(4) 0.4990(2) 0.50896(17) 0.0205(8) Uani 1 1 d . . . . .
C62 C 0.7753(3) 0.2235(2) 0.47288(16) 0.0154(8) Uani 1 1 d . . . . .
C63 C 0.8806(3) 0.2005(2) 0.50389(16) 0.0149(8) Uani 1 1 d . . . . .
C64 C 0.9627(3) 0.1664(2) 0.47158(16) 0.0187(8) Uani 1 1 d . . . . .
H64 H 1.030591 0.151906 0.492164 0.022 Uiso 1 1 calc R . . . .
C65 C 0.9488(3) 0.1527(2) 0.41002(17) 0.0174(8) Uani 1 1 d . . . . .
C66 C 0.8429(3) 0.1704(2) 0.38125(16) 0.0168(8) Uani 1 1 d . . . . .
H66 H 0.829172 0.159395 0.340211 0.020 Uiso 1 1 calc R . . . .
C67 C 0.7543(3) 0.2045(2) 0.41099(16) 0.0151(8) Uani 1 1 d . . . . .
C68 C 0.9061(4) 0.2107(2) 0.57282(16) 0.0193(8) Uani 1 1 d . . . . .
C69 C 1.0385(4) 0.1981(2) 0.59378(17) 0.0248(9) Uani 1 1 d . . . . .
H69A H 1.042845 0.143933 0.580280 0.037 Uiso 1 1 calc GR . . . .
H69B H 1.051254 0.206091 0.636294 0.037 Uiso 1 1 calc GR . . . .
H69C H 1.104205 0.236547 0.577876 0.037 Uiso 1 1 calc GR . . . .
C70 C 0.9033(4) 0.2953(2) 0.60082(17) 0.0243(9) Uani 1 1 d . . . . .
H70A H 0.962677 0.335823 0.583355 0.037 Uiso 1 1 calc GR . . . .
H70B H 0.927346 0.299804 0.642708 0.037 Uiso 1 1 calc GR . . . .
H70C H 0.818190 0.303275 0.593952 0.037 Uiso 1 1 calc GR . . . .
C71 C 0.8045(4) 0.1465(2) 0.59862(17) 0.0250(9) Uani 1 1 d . . . . .
H71A H 0.721255 0.156913 0.590674 0.037 Uiso 1 1 calc GR . . . .
H71B H 0.825121 0.149331 0.640667 0.037 Uiso 1 1 calc GR . . . .
H71C H 0.803978 0.093306 0.580567 0.037 Uiso 1 1 calc GR . . . .
C72 C 1.0478(4) 0.1196(2) 0.37678(17) 0.0206(8) Uani 1 1 d . . . . .
C73 C 1.0367(4) 0.0309(2) 0.3880(2) 0.0330(11) Uani 1 1 d . . . . .
H73A H 1.050251 0.027654 0.429773 0.050 Uiso 1 1 calc GR . . . .
H73B H 1.100256 0.010579 0.368174 0.050 Uiso 1 1 calc GR . . . .
H73C H 0.952563 -0.001062 0.372944 0.050 Uiso 1 1 calc GR . . . .
C74 C 1.1834(4) 0.1697(3) 0.3967(2) 0.0366(11) Uani 1 1 d . . . . .
H74A H 1.189962 0.225063 0.389279 0.055 Uiso 1 1 calc GR . . . .
H74B H 1.243490 0.148168 0.375180 0.055 Uiso 1 1 calc GR . . . .
H74C H 1.202316 0.167436 0.438394 0.055 Uiso 1 1 calc GR . . . .
C75 C 1.0253(4) 0.1211(2) 0.30920(18) 0.0278(10) Uani 1 1 d . . . . .
H75A H 0.944242 0.084830 0.294393 0.042 Uiso 1 1 calc GR . . . .
H75B H 1.093000 0.104153 0.290405 0.042 Uiso 1 1 calc GR . . . .
H75C H 1.024602 0.175270 0.300729 0.042 Uiso 1 1 calc GR . . . .
C76 C 0.6413(4) 0.2167(2) 0.36900(16) 0.0187(8) Uani 1 1 d . . . . .
C77 C 0.5706(4) 0.1338(2) 0.33616(19) 0.0363(11) Uani 1 1 d . . . . .
H77A H 0.629257 0.111641 0.314064 0.054 Uiso 1 1 calc GR . . . .
H77B H 0.500986 0.140391 0.309522 0.054 Uiso 1 1 calc GR . . . .
H77C H 0.537219 0.097543 0.364358 0.054 Uiso 1 1 calc GR . . . .
C78 C 0.6951(4) 0.2754(3) 0.32430(18) 0.0311(10) Uani 1 1 d . . . . .
H78A H 0.738399 0.327228 0.345129 0.047 Uiso 1 1 calc GR . . . .
H78B H 0.625779 0.281868 0.297426 0.047 Uiso 1 1 calc GR . . . .
H78C H 0.754586 0.253766 0.302415 0.047 Uiso 1 1 calc GR . . . .
C79 C 0.5380(4) 0.2506(2) 0.39816(17) 0.0255(9) Uani 1 1 d . . . . .
H79A H 0.498184 0.213846 0.424783 0.038 Uiso 1 1 calc GR . . . .
H79B H 0.474191 0.256551 0.368113 0.038 Uiso 1 1 calc GR . . . .
H79C H 0.576979 0.302590 0.419840 0.038 Uiso 1 1 calc GR . . . .
B3 B 0.6957(4) 0.2775(2) 0.50637(17) 0.0150(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C4 2.068(4) . ?
I2 C8 2.061(4) . ?
O1 C1 1.407(4) . ?
O1 C4 1.357(4) . ?
O2 C5 1.402(4) . ?
O2 C8 1.358(4) . ?
C1 C2 1.358(5) . ?
C1 B1 1.536(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.416(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.339(5) . ?
C5 C6 1.361(5) . ?
C5 B1 1.541(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.418(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.343(5) . ?
C9 C10 1.421(5) . ?
C9 C14 1.426(5) . ?
C9 B1 1.595(5) . ?
C10 C11 1.399(5) . ?
C10 C15 1.549(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.388(5) . ?
C12 C13 1.387(5) . ?
C12 C19 1.535(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.402(5) . ?
C14 C23 1.557(5) . ?
C15 C16 1.530(5) . ?
C15 C17 1.546(5) . ?
C15 C18 1.543(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.541(5) . ?
C19 C21 1.540(5) . ?
C19 C22 1.526(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.522(5) . ?
C23 C25 1.512(5) . ?
C23 C26 1.502(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
I3 C30 2.061(3) . ?
I4 C34 2.059(4) . ?
O3 C27 1.398(4) . ?
O3 C30 1.354(4) . ?
O4 C31 1.398(4) . ?
O4 C34 1.360(4) . ?
C27 C28 1.362(5) . ?
C27 B2 1.542(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.418(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.341(5) . ?
C31 C32 1.368(5) . ?
C31 B2 1.531(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.421(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.340(5) . ?
C35 C36 1.429(5) . ?
C35 C40 1.428(5) . ?
C35 B2 1.588(5) . ?
C36 C37 1.397(5) . ?
C36 C42 1.559(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(5) . ?
C38 C39 1.369(5) . ?
C38 C46 1.535(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.410(5) . ?
C40 C50 1.548(5) . ?
C42 C43 1.514(5) . ?
C42 C44 1.555(5) . ?
C42 C45 1.529(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.536(5) . ?
C46 C48 1.517(5) . ?
C46 C49 1.521(5) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.543(5) . ?
C50 C52 1.540(5) . ?
C50 C53 1.529(5) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
I5 C57 2.067(4) . ?
I6 C61 2.054(4) . ?
O5 C54 1.400(4) . ?
O5 C57 1.355(4) . ?
O6 C58 1.403(4) . ?
O6 C61 1.367(4) . ?
C54 C55 1.356(5) . ?
C54 B3 1.543(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.419(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.338(5) . ?
C58 C59 1.365(5) . ?
C58 B3 1.538(5) . ?
C59 H59 0.9300 . ?
C59 C60 1.426(5) . ?
C60 H60 0.9300 . ?
C60 C61 1.347(5) . ?
C62 C63 1.437(5) . ?
C62 C67 1.406(5) . ?
C62 B3 1.584(5) . ?
C63 C64 1.388(5) . ?
C63 C68 1.559(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.391(5) . ?
C65 C66 1.378(5) . ?
C65 C72 1.535(5) . ?
C66 H66 0.9300 . ?
C66 C67 1.412(5) . ?
C67 C76 1.552(5) . ?
C68 C69 1.535(5) . ?
C68 C70 1.532(5) . ?
C68 C71 1.544(5) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 C73 1.531(5) . ?
C72 C74 1.519(5) . ?
C72 C75 1.542(5) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 C77 1.536(5) . ?
C76 C78 1.537(5) . ?
C76 C79 1.534(5) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 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
C4 O1 C1 106.2(3) . . ?
C8 O2 C5 106.6(3) . . ?
O1 C1 B1 117.0(3) . . ?
C2 C1 O1 107.5(3) . . ?
C2 C1 B1 135.5(3) . . ?
C1 C2 H2 125.6 . . ?
C1 C2 C3 108.7(3) . . ?
C3 C2 H2 125.6 . . ?
C2 C3 H3 127.2 . . ?
C4 C3 C2 105.6(3) . . ?
C4 C3 H3 127.2 . . ?
O1 C4 I1 116.3(3) . . ?
C3 C4 I1 131.7(3) . . ?
C3 C4 O1 112.1(3) . . ?
O2 C5 B1 121.5(3) . . ?
C6 C5 O2 107.5(3) . . ?
C6 C5 B1 130.6(3) . . ?
C5 C6 H6 125.7 . . ?
C5 C6 C7 108.6(3) . . ?
C7 C6 H6 125.7 . . ?
C6 C7 H7 127.2 . . ?
C8 C7 C6 105.7(3) . . ?
C8 C7 H7 127.2 . . ?
O2 C8 I2 117.3(2) . . ?
C7 C8 I2 131.1(3) . . ?
C7 C8 O2 111.6(3) . . ?
C10 C9 C14 118.0(3) . . ?
C10 C9 B1 120.4(3) . . ?
C14 C9 B1 121.0(3) . . ?
C9 C10 C15 125.9(3) . . ?
C11 C10 C9 119.5(3) . . ?
C11 C10 C15 114.6(3) . . ?
C10 C11 H11 118.4 . . ?
C12 C11 C10 123.2(3) . . ?
C12 C11 H11 118.4 . . ?
C11 C12 C19 120.6(3) . . ?
C13 C12 C11 116.6(3) . . ?
C13 C12 C19 122.8(3) . . ?
C12 C13 H13 118.3 . . ?
C12 C13 C14 123.4(3) . . ?
C14 C13 H13 118.3 . . ?
C9 C14 C23 126.7(3) . . ?
C13 C14 C9 119.0(3) . . ?
C13 C14 C23 114.2(3) . . ?
C16 C15 C10 115.4(3) . . ?
C16 C15 C17 106.1(3) . . ?
C16 C15 C18 107.7(3) . . ?
C17 C15 C10 110.0(3) . . ?
C18 C15 C10 108.8(3) . . ?
C18 C15 C17 108.7(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 C20 109.5(3) . . ?
C12 C19 C21 110.0(3) . . ?
C21 C19 C20 108.7(3) . . ?
C22 C19 C12 112.5(3) . . ?
C22 C19 C20 107.4(3) . . ?
C22 C19 C21 108.7(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C14 108.3(3) . . ?
C25 C23 C14 116.4(3) . . ?
C25 C23 C24 106.9(4) . . ?
C26 C23 C14 110.9(3) . . ?
C26 C23 C24 108.8(4) . . ?
C26 C23 C25 105.3(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1 B1 C5 120.5(3) . . ?
C1 B1 C9 125.3(3) . . ?
C5 B1 C9 114.0(3) . . ?
C30 O3 C27 106.8(3) . . ?
C34 O4 C31 106.4(3) . . ?
O3 C27 B2 117.2(3) . . ?
C28 C27 O3 107.6(3) . . ?
C28 C27 B2 135.2(3) . . ?
C27 C28 H28 125.9 . . ?
C27 C28 C29 108.2(3) . . ?
C29 C28 H28 125.9 . . ?
C28 C29 H29 127.1 . . ?
C30 C29 C28 105.9(3) . . ?
C30 C29 H29 127.1 . . ?
O3 C30 I3 116.2(3) . . ?
C29 C30 I3 132.3(3) . . ?
C29 C30 O3 111.6(3) . . ?
O4 C31 B2 122.3(3) . . ?
C32 C31 O4 107.8(3) . . ?
C32 C31 B2 129.5(3) . . ?
C31 C32 H32 125.9 . . ?
C31 C32 C33 108.2(3) . . ?
C33 C32 H32 125.9 . . ?
C32 C33 H33 127.2 . . ?
C34 C33 C32 105.5(3) . . ?
C34 C33 H33 127.2 . . ?
O4 C34 I4 117.1(2) . . ?
C33 C34 I4 130.9(3) . . ?
C33 C34 O4 112.1(3) . . ?
C36 C35 C40 118.1(3) . . ?
C36 C35 B2 121.0(3) . . ?
C40 C35 B2 120.1(3) . . ?
C35 C36 C42 123.7(3) . . ?
C37 C36 C35 118.9(3) . . ?
C37 C36 C42 117.2(3) . . ?
C36 C37 H37 118.2 . . ?
C38 C37 C36 123.7(3) . . ?
C38 C37 H37 118.2 . . ?
C37 C38 C46 120.0(3) . . ?
C39 C38 C37 116.7(3) . . ?
C39 C38 C46 123.3(3) . . ?
C38 C39 H39 118.2 . . ?
C38 C39 C40 123.7(3) . . ?
C40 C39 H39 118.2 . . ?
C35 C40 C50 125.7(3) . . ?
C39 C40 C35 118.8(3) . . ?
C39 C40 C50 115.4(3) . . ?
C43 C42 C36 115.3(3) . . ?
C43 C42 C44 109.0(3) . . ?
C43 C42 C45 106.1(3) . . ?
C44 C42 C36 108.2(3) . . ?
C45 C42 C36 111.3(3) . . ?
C45 C42 C44 106.5(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C46 C47 109.6(3) . . ?
C48 C46 C38 109.9(3) . . ?
C48 C46 C47 108.8(3) . . ?
C48 C46 C49 108.6(3) . . ?
C49 C46 C38 112.3(3) . . ?
C49 C46 C47 107.5(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C40 110.0(3) . . ?
C52 C50 C40 108.7(3) . . ?
C52 C50 C51 108.7(3) . . ?
C53 C50 C40 115.6(3) . . ?
C53 C50 C51 105.5(3) . . ?
C53 C50 C52 108.2(3) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C27 B2 C35 124.5(3) . . ?
C31 B2 C27 121.6(3) . . ?
C31 B2 C35 113.7(3) . . ?
C57 O5 C54 106.3(3) . . ?
C61 O6 C58 106.8(3) . . ?
O5 C54 B3 116.7(3) . . ?
C55 C54 O5 108.0(3) . . ?
C55 C54 B3 135.2(3) . . ?
C54 C55 H55 126.0 . . ?
C54 C55 C56 108.0(3) . . ?
C56 C55 H55 126.0 . . ?
C55 C56 H56 127.1 . . ?
C57 C56 C55 105.9(3) . . ?
C57 C56 H56 127.1 . . ?
O5 C57 I5 116.4(2) . . ?
C56 C57 I5 131.9(3) . . ?
C56 C57 O5 111.7(3) . . ?
O6 C58 B3 121.9(3) . . ?
C59 C58 O6 107.8(3) . . ?
C59 C58 B3 130.1(3) . . ?
C58 C59 H59 125.9 . . ?
C58 C59 C60 108.2(3) . . ?
C60 C59 H59 125.9 . . ?
C59 C60 H60 127.0 . . ?
C61 C60 C59 106.0(3) . . ?
C61 C60 H60 127.0 . . ?
O6 C61 I6 117.7(3) . . ?
C60 C61 I6 131.0(3) . . ?
C60 C61 O6 111.3(3) . . ?
C63 C62 B3 120.8(3) . . ?
C67 C62 C63 118.1(3) . . ?
C67 C62 B3 120.8(3) . . ?
C62 C63 C68 123.0(3) . . ?
C64 C63 C62 119.1(3) . . ?
C64 C63 C68 117.8(3) . . ?
C63 C64 H64 118.3 . . ?
C63 C64 C65 123.4(4) . . ?
C65 C64 H64 118.3 . . ?
C64 C65 C72 120.8(3) . . ?
C66 C65 C64 116.6(3) . . ?
C66 C65 C72 122.6(3) . . ?
C65 C66 H66 118.4 . . ?
C65 C66 C67 123.3(3) . . ?
C67 C66 H66 118.4 . . ?
C62 C67 C66 119.2(3) . . ?
C62 C67 C76 127.3(3) . . ?
C66 C67 C76 113.5(3) . . ?
C69 C68 C63 112.1(3) . . ?
C69 C68 C71 107.2(3) . . ?
C70 C68 C63 113.0(3) . . ?
C70 C68 C69 105.9(3) . . ?
C70 C68 C71 108.8(3) . . ?
C71 C68 C63 109.6(3) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C65 C72 C75 112.1(3) . . ?
C73 C72 C65 109.3(3) . . ?
C73 C72 C75 107.2(3) . . ?
C74 C72 C65 110.9(3) . . ?
C74 C72 C73 109.9(3) . . ?
C74 C72 C75 107.3(3) . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C77 C76 C67 108.4(3) . . ?
C77 C76 C78 110.0(3) . . ?
C78 C76 C67 109.1(3) . . ?
C79 C76 C67 116.7(3) . . ?
C79 C76 C77 105.7(3) . . ?
C79 C76 C78 106.8(3) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 H78A 109.5 . . ?
C76 C78 H78B 109.5 . . ?
C76 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C76 C79 H79A 109.5 . . ?
C76 C79 H79B 109.5 . . ?
C76 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C54 B3 C62 123.9(3) . . ?
C58 B3 C54 121.1(3) . . ?
C58 B3 C62 114.8(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_m18_a15sad
_database_code_depnum_ccdc_archive 'CCDC 1843527'
_audit_update_record             
;
2018-05-16 deposited with the CCDC.
2018-05-18 downloaded from the CCDC.
;
_audit_creation_date             2018-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;

_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34.01 H39.01 B O2 S1.99'
_chemical_formula_sum            'C34 H39 B O2 S2'
_chemical_formula_weight         554.58
_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'
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      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                   9.299(3)
_cell_length_b                   13.239(5)
_cell_length_c                   13.676(5)
_cell_angle_alpha                97.674(8)
_cell_angle_beta                 101.180(7)
_cell_angle_gamma                107.537(7)
_cell_volume                     1541.5(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1672
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.82
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1697 before and 0.0611 after correction.
The Ratio of minimum to maximum transmission is 0.7288.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18294
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.117
_diffrn_reflns_theta_min         2.018
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3415
_reflns_number_total             6097
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6097
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0661
_refine_ls_restrained_S_all      1.011
_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)+(0.0880P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1833
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-C32B = C34-C32B
 1.4 with sigma of 0.02
 S2A-C34 = S2A-C31
 1.6 with sigma of 0.02
 C32A-C33 = C32A-C31
 1.4 with sigma of 0.02
 S2B-C31 = S2B-C33
 1.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Sof(H3B)=Sof(O1A)=Sof(C4A)=Sof(C30A)=Sof(H30A)=Sof(C27A)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(H29A)=1-FVAR(1)
 Sof(H3A)=Sof(O1B)=Sof(C4B)=Sof(C27B)=Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(H29B)=
 Sof(C30B)=Sof(H30B)=FVAR(1)
 Sof(H34A)=Sof(C32B)=Sof(H32B)=1-FVAR(2)
 Sof(H34)=Sof(S2A)=FVAR(2)
 Sof(H33A)=Sof(S2B)=1-FVAR(3)
 Sof(H33)=Sof(C32A)=Sof(H32A)=FVAR(3)
5.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C2(H2), C3(H3A), C3(H3B), C6(H6), C7(H7), C13(H13), C34(H34),
 C34(H34A), C33(H33), C33(H33A), C28B(H28B), C29B(H29B), C30B(H30B), C32B(H32B),
  C30A(H30A), C28A(H28A), C29A(H29A), C32A(H32A)
5.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C16(H16A,H16B,H16C), C25(H25A,H25B,H25C), C17(H17A,
 H17B,H17C), C26(H26A,H26B,H26C)
;
_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 0.94304(11) 0.92659(8) 0.71045(7) 0.0515(3) Uani 1 1 d . . . . .
O2 O 0.2157(2) 0.48732(16) 0.33360(15) 0.0308(5) Uani 1 1 d . . . . .
C8 C 0.0814(3) 0.4092(2) 0.2768(2) 0.0320(7) Uani 1 1 d . . . . .
C1 C 0.5252(4) 0.6714(2) 0.4195(2) 0.0302(7) Uani 1 1 d . . . . .
C10 C 0.4759(3) 0.7762(2) 0.1892(2) 0.0287(7) Uani 1 1 d . . . . .
C11 C 0.5358(3) 0.8204(2) 0.1125(2) 0.0297(7) Uani 1 1 d . . . . .
H11 H 0.503519 0.875231 0.090215 0.036 Uiso 1 1 calc R . . . .
C5 C 0.2927(4) 0.5377(2) 0.2656(2) 0.0304(7) Uani 1 1 d . . . . .
C19 C 0.7009(4) 0.8427(2) -0.0164(2) 0.0304(7) Uani 1 1 d . . . . .
C14 C 0.6288(3) 0.6547(2) 0.1771(2) 0.0265(7) Uani 1 1 d . . . . .
C2 C 0.5033(4) 0.6396(3) 0.5084(2) 0.0344(8) Uani 1 1 d . . . . .
H2 H 0.426265 0.577857 0.513111 0.041 Uiso 1 1 calc R . . . .
C15 C 0.3622(4) 0.8273(3) 0.2278(2) 0.0367(8) Uani 1 1 d . . . . .
C3 C 0.6145(4) 0.7145(3) 0.5908(2) 0.0375(8) Uani 1 1 d . . . . .
H3A H 0.630448 0.709442 0.658977 0.045 Uiso 0.826(5) 1 calc R . P A 1
H3B H 0.609783 0.721134 0.658555 0.045 Uiso 0.174(5) 1 calc R . P A 2
C6 C 0.2034(4) 0.4894(3) 0.1703(2) 0.0363(8) Uani 1 1 d . . . . .
H6 H 0.226744 0.507494 0.110425 0.044 Uiso 1 1 calc R . . . .
C31 C -0.0215(4) 0.3502(3) 0.3337(3) 0.0377(8) Uani 1 1 d D . . . .
C7 C 0.0686(4) 0.4068(3) 0.1764(3) 0.0384(8) Uani 1 1 d . . . . .
H7 H -0.011793 0.360743 0.122542 0.046 Uiso 1 1 calc R . . . .
C21 C 0.5622(4) 0.8241(3) -0.1063(2) 0.0464(9) Uani 1 1 d . . . . .
H21A H 0.493386 0.858985 -0.084899 0.070 Uiso 1 1 calc GR . . . .
H21B H 0.507234 0.747879 -0.129521 0.070 Uiso 1 1 calc GR . . . .
H21C H 0.598934 0.853882 -0.160676 0.070 Uiso 1 1 calc GR . . . .
C18 C 0.3092(4) 0.7940(3) 0.3212(3) 0.0412(9) Uani 1 1 d . . . . .
H18A H 0.256684 0.717198 0.307025 0.062 Uiso 1 1 calc GR . . . .
H18B H 0.239339 0.830584 0.337438 0.062 Uiso 1 1 calc GR . . . .
H18C H 0.398105 0.813375 0.377926 0.062 Uiso 1 1 calc GR . . . .
C20 C 0.7812(5) 0.9634(3) 0.0232(3) 0.0518(10) Uani 1 1 d . . . . .
H20A H 0.813207 0.996685 -0.030772 0.078 Uiso 1 1 calc GR . . . .
H20B H 0.870741 0.975896 0.077826 0.078 Uiso 1 1 calc GR . . . .
H20C H 0.710322 0.994089 0.047733 0.078 Uiso 1 1 calc GR . . . .
C22 C 0.8132(4) 0.7946(3) -0.0562(3) 0.0505(10) Uani 1 1 d . . . . .
H22A H 0.761829 0.718521 -0.083062 0.076 Uiso 1 1 calc GR . . . .
H22B H 0.902093 0.805534 -0.001606 0.076 Uiso 1 1 calc GR . . . .
H22C H 0.846462 0.829553 -0.109063 0.076 Uiso 1 1 calc GR . . . .
C24 C 0.8622(5) 0.6252(3) 0.2743(3) 0.0686(13) Uani 1 1 d . . . . .
H24A H 0.923038 0.671237 0.237906 0.103 Uiso 1 1 calc GR . . . .
H24B H 0.909652 0.572822 0.292069 0.103 Uiso 1 1 calc GR . . . .
H24C H 0.857223 0.668072 0.335088 0.103 Uiso 1 1 calc GR . . . .
C16 C 0.2141(5) 0.7987(4) 0.1415(3) 0.0645(12) Uani 1 1 d . . . . .
H16A H 0.241565 0.823667 0.082720 0.097 Uiso 1 1 calc GR . . . .
H16B H 0.145038 0.832880 0.163558 0.097 Uiso 1 1 calc GR . . . .
H16C H 0.163170 0.721624 0.124516 0.097 Uiso 1 1 calc GR . . . .
C25 C 0.7064(5) 0.4941(3) 0.1136(3) 0.0580(11) Uani 1 1 d . . . . .
H25A H 0.605487 0.464132 0.066915 0.087 Uiso 1 1 calc GR . . . .
H25B H 0.739881 0.436552 0.134042 0.087 Uiso 1 1 calc GR . . . .
H25C H 0.779331 0.535831 0.080927 0.087 Uiso 1 1 calc GR . . . .
C23 C 0.6979(3) 0.5668(2) 0.2070(2) 0.0275(7) Uani 1 1 d . . . . .
C12 C 0.6402(3) 0.7882(2) 0.0672(2) 0.0258(7) Uani 1 1 d . . . . .
C9 C 0.5210(3) 0.6895(2) 0.2229(2) 0.0269(7) Uani 1 1 d . . . . .
C13 C 0.6847(3) 0.7057(2) 0.1025(2) 0.0280(7) Uani 1 1 d . . . . .
H13 H 0.756324 0.683115 0.074693 0.034 Uiso 1 1 calc R . . . .
C17 C 0.4411(5) 0.9515(3) 0.2585(3) 0.0637(12) Uani 1 1 d . . . . .
H17A H 0.535552 0.968928 0.310537 0.096 Uiso 1 1 calc GR . . . .
H17B H 0.372048 0.983261 0.284042 0.096 Uiso 1 1 calc GR . . . .
H17C H 0.464862 0.979529 0.200168 0.096 Uiso 1 1 calc GR . . . .
C34 C -0.2403(5) 0.2337(3) 0.3815(4) 0.0629(12) Uani 1 1 d D . . . .
H34 H -0.334689 0.184405 0.383428 0.075 Uiso 0.712(8) 1 calc R . P B 1
H34A H -0.338965 0.184923 0.375570 0.075 Uiso 0.288(8) 1 calc R . P B 2
C26 C 0.6107(5) 0.4898(3) 0.2658(3) 0.0677(14) Uani 1 1 d . . . . .
H26A H 0.611593 0.530041 0.329933 0.102 Uiso 1 1 calc GR . . . .
H26B H 0.660451 0.437169 0.277634 0.102 Uiso 1 1 calc GR . . . .
H26C H 0.505104 0.453751 0.227060 0.102 Uiso 1 1 calc GR . . . .
C33 C -0.1345(5) 0.2929(4) 0.4650(4) 0.0812(16) Uani 1 1 d D . . . .
H33 H -0.140928 0.285470 0.530834 0.097 Uiso 0.719(8) 1 calc R . P B 1
H33A H -0.154217 0.289191 0.528776 0.097 Uiso 0.281(8) 1 calc R . P B 2
B1 B 0.4476(4) 0.6321(3) 0.3053(3) 0.0303(8) Uani 1 1 d . . . . .
S2A S -0.1939(4) 0.2530(2) 0.2747(3) 0.0404(8) Uani 0.712(8) 1 d D . P B 1
O1B O 0.6464(8) 0.7707(8) 0.4479(8) 0.0292(13) Uani 0.826(5) 1 d . . P A 1
C4B C 0.6953(6) 0.7967(4) 0.5507(4) 0.0296(12) Uani 0.826(5) 1 d . . P A 1
C27B C 0.8161(5) 0.9006(4) 0.5938(3) 0.0320(11) Uani 0.826(5) 1 d . . P A 1
C28B C 0.8482(4) 0.9893(3) 0.5504(3) 0.0337(11) Uani 0.826(5) 1 d . . P A 1
H28B H 0.792283 0.992463 0.487345 0.040 Uiso 0.826(5) 1 calc R . P A 1
C29B C 0.9781(5) 1.0765(3) 0.6139(3) 0.0388(11) Uani 0.826(5) 1 d . . P A 1
H29B H 1.016311 1.143176 0.596186 0.047 Uiso 0.826(5) 1 calc R . P A 1
C30B C 1.0397(6) 1.0536(4) 0.7012(4) 0.0402(12) Uani 0.826(5) 1 d . . P A 1
H30B H 1.125109 1.101560 0.750595 0.048 Uiso 0.826(5) 1 calc R . P A 1
O1A O 0.689(4) 0.757(4) 0.446(4) 0.042(9) Uani 0.174(5) 1 d . . P A 2
C32B C -0.166(2) 0.263(2) 0.3025(15) 0.058(15) Uani 0.288(8) 1 d D . P B 2
H32B H -0.208683 0.227379 0.234860 0.070 Uiso 0.288(8) 1 calc R . P B 2
C4A C 0.734(4) 0.778(3) 0.554(2) 0.037(10) Uiso 0.174(5) 1 d . U P A 2
C30A C 1.112(3) 1.0204(19) 0.6919(18) 0.049(7) Uani 0.174(5) 1 d . . P A 2
H30A H 1.171930 1.085906 0.735943 0.059 Uiso 0.174(5) 1 calc R . P A 2
C27A C 0.881(3) 0.8625(19) 0.5957(18) 0.050(7) Uani 0.174(5) 1 d . . P A 2
C28A C 1.004(2) 0.8877(17) 0.5483(15) 0.045(6) Uani 0.174(5) 1 d . . P A 2
H28A H 1.002198 0.848232 0.486127 0.053 Uiso 0.174(5) 1 calc R . P A 2
C29A C 1.137(3) 0.9826(17) 0.6064(18) 0.058(7) Uani 0.174(5) 1 d . . P A 2
H29A H 1.226909 1.011819 0.585121 0.069 Uiso 0.174(5) 1 calc R . P A 2
C32A C -0.0082(19) 0.3702(15) 0.4402(10) 0.083(9) Uani 0.719(8) 1 d D . P B 1
H32A H 0.071336 0.425744 0.487476 0.099 Uiso 0.719(8) 1 calc R . P B 1
S2B S 0.0267(17) 0.3703(8) 0.4545(8) 0.056(2) Uani 0.281(8) 1 d D . P B 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
S1 C27B 1.713(5) . ?
S1 C30B 1.685(5) . ?
S1 C30A 1.77(2) . ?
S1 C27A 1.59(2) . ?
O2 C8 1.365(4) . ?
O2 C5 1.400(3) . ?
C8 C31 1.460(4) . ?
C8 C7 1.350(4) . ?
C1 C2 1.369(4) . ?
C1 B1 1.534(5) . ?
C1 O1B 1.397(10) . ?
C1 O1A 1.54(5) . ?
C10 C11 1.396(4) . ?
C10 C15 1.551(4) . ?
C10 C9 1.435(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(4) . ?
C5 C6 1.354(4) . ?
C5 B1 1.537(5) . ?
C19 C21 1.533(4) . ?
C19 C20 1.516(4) . ?
C19 C22 1.523(4) . ?
C19 C12 1.541(4) . ?
C14 C23 1.553(4) . ?
C14 C9 1.433(4) . ?
C14 C13 1.394(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.398(4) . ?
C15 C18 1.528(4) . ?
C15 C16 1.539(5) . ?
C15 C17 1.546(5) . ?
C3 H3A 0.9300 . ?
C3 H3B 0.9300 . ?
C3 C4B 1.370(6) . ?
C3 C4A 1.40(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.419(4) . ?
C31 S2A 1.690(4) . ?
C31 C32B 1.424(17) . ?
C31 C32A 1.420(13) . ?
C31 S2B 1.588(11) . ?
C7 H7 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C23 1.527(5) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C23 1.524(4) . ?
C23 C26 1.522(4) . ?
C12 C13 1.390(4) . ?
C9 B1 1.589(4) . ?
C13 H13 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C34 H34 0.9300 . ?
C34 H34A 0.9300 . ?
C34 C33 1.322(6) . ?
C34 S2A 1.632(5) . ?
C34 C32B 1.428(17) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C33 H33 0.9300 . ?
C33 H33A 0.9300 . ?
C33 C32A 1.437(13) . ?
C33 S2B 1.586(11) . ?
O1B C4B 1.353(11) . ?
C4B C27B 1.449(7) . ?
C27B C28B 1.366(6) . ?
C28B H28B 0.9300 . ?
C28B C29B 1.425(5) . ?
C29B H29B 0.9300 . ?
C29B C30B 1.335(6) . ?
C30B H30B 0.9300 . ?
O1A C4A 1.42(6) . ?
C32B H32B 0.9300 . ?
C4A C27A 1.43(4) . ?
C30A H30A 0.9300 . ?
C30A C29A 1.30(3) . ?
C27A C28A 1.40(3) . ?
C28A H28A 0.9300 . ?
C28A C29A 1.47(3) . ?
C29A H29A 0.9300 . ?
C32A H32A 0.9300 . ?

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
C30B S1 C27B 92.9(2) . . ?
C27A S1 C30A 95.3(11) . . ?
C8 O2 C5 107.2(2) . . ?
O2 C8 C31 116.1(3) . . ?
C7 C8 O2 110.8(3) . . ?
C7 C8 C31 132.9(3) . . ?
C2 C1 B1 137.6(3) . . ?
C2 C1 O1B 106.1(5) . . ?
C2 C1 O1A 106.4(19) . . ?
B1 C1 O1A 114.9(19) . . ?
O1B C1 B1 116.1(5) . . ?
C11 C10 C15 114.3(3) . . ?
C11 C10 C9 118.8(3) . . ?
C9 C10 C15 126.9(3) . . ?
C10 C11 H11 117.8 . . ?
C12 C11 C10 124.4(3) . . ?
C12 C11 H11 117.8 . . ?
O2 C5 B1 120.5(3) . . ?
C6 C5 O2 107.3(3) . . ?
C6 C5 B1 132.2(3) . . ?
C21 C19 C12 108.5(2) . . ?
C20 C19 C21 108.9(3) . . ?
C20 C19 C22 109.3(3) . . ?
C20 C19 C12 110.5(3) . . ?
C22 C19 C21 107.5(3) . . ?
C22 C19 C12 112.0(3) . . ?
C9 C14 C23 125.4(2) . . ?
C13 C14 C23 115.3(3) . . ?
C13 C14 C9 119.2(3) . . ?
C1 C2 H2 125.3 . . ?
C1 C2 C3 109.4(3) . . ?
C3 C2 H2 125.3 . . ?
C18 C15 C10 117.3(3) . . ?
C18 C15 C16 106.7(3) . . ?
C18 C15 C17 104.8(3) . . ?
C16 C15 C10 108.8(3) . . ?
C16 C15 C17 109.7(3) . . ?
C17 C15 C10 109.3(3) . . ?
C2 C3 H3A 127.0 . . ?
C2 C3 H3B 125.8 . . ?
C2 C3 C4A 108.4(14) . . ?
C4B C3 C2 106.0(3) . . ?
C4B C3 H3A 127.0 . . ?
C4A C3 H3B 125.8 . . ?
C5 C6 H6 125.4 . . ?
C5 C6 C7 109.2(3) . . ?
C7 C6 H6 125.4 . . ?
C8 C31 S2A 121.9(3) . . ?
C8 C31 S2B 121.6(4) . . ?
C32B C31 C8 132.5(8) . . ?
C32B C31 S2B 105.7(9) . . ?
C32A C31 C8 128.5(6) . . ?
C32A C31 S2A 109.2(6) . . ?
C8 C7 C6 105.5(3) . . ?
C8 C7 H7 127.2 . . ?
C6 C7 H7 127.2 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
C24 C23 C14 107.5(3) . . ?
C25 C23 C14 111.5(3) . . ?
C25 C23 C24 109.0(3) . . ?
C26 C23 C14 116.4(3) . . ?
C26 C23 C24 107.0(3) . . ?
C26 C23 C25 105.1(3) . . ?
C11 C12 C19 120.6(3) . . ?
C11 C12 C13 115.8(3) . . ?
C13 C12 C19 123.6(3) . . ?
C10 C9 B1 120.4(3) . . ?
C14 C9 C10 117.8(3) . . ?
C14 C9 B1 121.8(3) . . ?
C14 C13 H13 118.0 . . ?
C12 C13 C14 124.0(3) . . ?
C12 C13 H13 118.0 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C33 C34 H34 122.3 . . ?
C33 C34 H34A 128.6 . . ?
C33 C34 S2A 115.4(3) . . ?
C33 C34 C32B 102.8(8) . . ?
S2A C34 H34 122.3 . . ?
C32B C34 H34A 128.6 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C34 C33 H33 124.6 . . ?
C34 C33 H33A 120.6 . . ?
C34 C33 C32A 110.8(7) . . ?
C34 C33 S2B 118.8(5) . . ?
C32A C33 H33 124.6 . . ?
S2B C33 H33A 120.6 . . ?
C1 B1 C5 121.4(3) . . ?
C1 B1 C9 121.5(3) . . ?
C5 B1 C9 117.0(3) . . ?
C34 S2A C31 93.3(3) . . ?
C4B O1B C1 108.7(7) . . ?
C3 C4B C27B 134.3(4) . . ?
O1B C4B C3 109.5(5) . . ?
O1B C4B C27B 116.2(5) . . ?
C4B C27B S1 122.5(4) . . ?
C28B C27B S1 110.5(3) . . ?
C28B C27B C4B 127.0(4) . . ?
C27B C28B H28B 124.2 . . ?
C27B C28B C29B 111.5(4) . . ?
C29B C28B H28B 124.2 . . ?
C28B C29B H29B 123.2 . . ?
C30B C29B C28B 113.7(4) . . ?
C30B C29B H29B 123.2 . . ?
S1 C30B H30B 124.3 . . ?
C29B C30B S1 111.5(4) . . ?
C29B C30B H30B 124.3 . . ?
C4A O1A C1 104(3) . . ?
C31 C32B C34 115.9(14) . . ?
C31 C32B H32B 122.0 . . ?
C34 C32B H32B 122.0 . . ?
C3 C4A O1A 110(3) . . ?
C3 C4A C27A 137(3) . . ?
O1A C4A C27A 113(3) . . ?
S1 C30A H30A 125.7 . . ?
C29A C30A S1 108.6(16) . . ?
C29A C30A H30A 125.7 . . ?
C4A C27A S1 125(2) . . ?
C28A C27A S1 108.5(19) . . ?
C28A C27A C4A 125(2) . . ?
C27A C28A H28A 123.4 . . ?
C27A C28A C29A 113(2) . . ?
C29A C28A H28A 123.4 . . ?
C30A C29A C28A 111(2) . . ?
C30A C29A H29A 124.6 . . ?
C28A C29A H29A 124.6 . . ?
C31 C32A C33 110.7(10) . . ?
C31 C32A H32A 124.7 . . ?
C33 C32A H32A 124.7 . . ?
C33 S2B C31 95.5(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
