#------------------------------------------------------------------------------
#$Date: 2019-11-24 21:36:27 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239487 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/67/4516725.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4516725
loop_
_publ_author_name
'Bose, Shubhankar Kumar'
'Brand, Simon'
'Omoregie, Helen Oluwatola'
'Haehnel, Martin'
'Maier, Jonathan'
'Bringmann, Gerhard'
'Marder, Todd B.'
_publ_section_title
;
 Highly Efficient Synthesis of Alkylboronate Esters via Cu(II)-Catalyzed
 Borylation of Unactivated Alkyl Bromides and Chlorides in Air
;
_journal_issue                   12
_journal_name_full               'ACS Catalysis'
_journal_page_first              8332
_journal_paper_doi               10.1021/acscatal.6b02918
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C138 H106 B6 O27'
_chemical_formula_sum            'C138 H106 B6 O27'
_chemical_formula_weight         2261.08
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_secondary   iterative
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                95.8240(10)
_cell_angle_beta                 98.1820(10)
_cell_angle_gamma                102.5310(10)
_cell_formula_units_Z            1
_cell_length_a                   9.5117(4)
_cell_length_b                   16.2069(7)
_cell_length_c                   19.2829(8)
_cell_measurement_reflns_used    9396
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.11
_cell_measurement_theta_min      2.15
_cell_volume                     2845.1(2)
_computing_cell_refinement       'Saint+ ver. V8.34A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2014.9 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. V8.34A (Bruker AXS)'
_computing_molecular_graphics    'ShelXLe (Huebschle et all, 2011)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector (Apex2)'
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            70333
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.793
_diffrn_reflns_theta_min         1.299
_diffrn_source                   'rotating anode (Nonius FR-591)'
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SadAbs 2014/5 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.438
_exptl_crystal_size_min          0.392
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         12128
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0426
_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)+(0.0616P)²+0.9096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1204
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9219
_reflns_number_total             12128
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs6b02918_si_002.cif
_cod_data_source_block           MaHa124_multiscan
_cod_database_code               4516725
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.965
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
B1 B 0.6775(2) 0.32304(12) 0.36448(9) 0.0244(4) Uani 1 1 d . . .
B2 B 0.83118(19) 0.17328(11) 0.62088(10) 0.0240(4) Uani 1 1 d . . .
B3 B 0.91467(19) 0.12805(11) 0.09488(10) 0.0248(4) Uani 1 1 d . . .
O1 O 0.73837(12) 0.38292(7) 0.43151(6) 0.0279(3) Uani 1 1 d . . .
O2 O 0.77749(12) 0.26601(8) 0.35241(6) 0.0306(3) Uani 1 1 d . . .
O3 O 0.53240(11) 0.27322(7) 0.36894(5) 0.0232(2) Uani 1 1 d . . .
O4 O 0.66186(11) 0.37107(7) 0.30557(5) 0.0247(2) Uani 1 1 d . . .
O5 O 0.71941(12) 0.22483(7) 0.62650(6) 0.0258(2) Uani 1 1 d . . .
O6 O 0.77876(12) 0.10535(7) 0.55925(6) 0.0270(2) Uani 1 1 d . . .
O7 O 0.96926(11) 0.22896(7) 0.61293(5) 0.0265(2) Uani 1 1 d . . .
O8 O 0.85684(11) 0.13670(7) 0.68561(6) 0.0246(2) Uani 1 1 d . . .
O9 O 0.80977(11) 0.04529(7) 0.06803(6) 0.0298(3) Uani 1 1 d . . .
O10 O 1.06031(11) 0.11297(7) 0.12361(6) 0.0286(3) Uani 1 1 d . . .
O11 O 0.86100(11) 0.17414(7) 0.14981(6) 0.0234(2) Uani 1 1 d . . .
O12 O 0.93129(11) 0.18177(7) 0.03868(6) 0.0253(2) Uani 1 1 d . . .
O13 O 0.65845(14) 0.37435(9) 0.82402(7) 0.0443(3) Uani 1 1 d . . .
C1 C 0.84113(15) 0.37123(9) 0.47907(7) 0.0180(3) Uani 1 1 d . . .
C2 C 0.87559(15) 0.43071(9) 0.54512(7) 0.0189(3) Uani 1 1 d . . .
C3 C 0.99783(17) 0.43371(10) 0.59569(8) 0.0257(3) Uani 1 1 d . . .
H3 H 1.0606 0.3967 0.5877 0.031 Uiso 1 1 calc R U .
C4 C 1.02770(18) 0.49065(11) 0.65760(9) 0.0300(4) Uani 1 1 d . . .
H4 H 1.1112 0.4927 0.6919 0.036 Uiso 1 1 calc R U .
C5 C 0.93652(18) 0.54436(10) 0.66961(8) 0.0276(4) Uani 1 1 d . . .
H5 H 0.9577 0.5835 0.7120 0.033 Uiso 1 1 calc R U .
C6 C 0.81439(18) 0.54127(10) 0.62002(9) 0.0277(3) Uani 1 1 d . . .
H6 H 0.7517 0.5781 0.6285 0.033 Uiso 1 1 calc R U .
C7 C 0.78350(17) 0.48462(9) 0.55818(8) 0.0241(3) Uani 1 1 d . . .
H7 H 0.6992 0.4824 0.5244 0.029 Uiso 1 1 calc R U .
C8 C 0.91199(16) 0.30651(9) 0.46635(8) 0.0210(3) Uani 1 1 d . . .
H8 H 0.9839 0.2971 0.5023 0.025 Uiso 1 1 calc R U .
C9 C 0.87862(15) 0.25565(9) 0.40178(8) 0.0188(3) Uani 1 1 d . . .
C10 C 0.95338(16) 0.18810(9) 0.38300(8) 0.0208(3) Uani 1 1 d . . .
C11 C 1.06047(17) 0.16869(10) 0.43179(9) 0.0258(3) Uani 1 1 d . . .
H11 H 1.0869 0.1996 0.4781 0.031 Uiso 1 1 calc R U .
C12 C 1.12841(19) 0.10426(11) 0.41276(9) 0.0314(4) Uani 1 1 d . . .
H12 H 1.2020 0.0916 0.4459 0.038 Uiso 1 1 calc R U .
C13 C 1.08927(18) 0.05819(10) 0.34541(10) 0.0310(4) Uani 1 1 d . . .
H13 H 1.1351 0.0136 0.3327 0.037 Uiso 1 1 calc R U .
C14 C 0.98315(18) 0.07737(10) 0.29664(9) 0.0291(4) Uani 1 1 d . . .
H14 H 0.9568 0.0461 0.2505 0.035 Uiso 1 1 calc R U .
C15 C 0.91544(17) 0.14204(10) 0.31509(8) 0.0233(3) Uani 1 1 d . . .
H15 H 0.8431 0.1551 0.2815 0.028 Uiso 1 1 calc R U .
C16 C 0.43840(16) 0.29403(9) 0.31640(8) 0.0198(3) Uani 1 1 d . . .
C17 C 0.28939(17) 0.26511(10) 0.30035(9) 0.0264(3) Uani 1 1 d . . .
H17 H 0.2376 0.2263 0.3269 0.032 Uiso 1 1 calc R U .
C18 C 0.21721(18) 0.29488(11) 0.24365(9) 0.0323(4) Uani 1 1 d . . .
H18 H 0.1140 0.2761 0.2312 0.039 Uiso 1 1 calc R U .
C19 C 0.2926(2) 0.35092(11) 0.20521(9) 0.0348(4) Uani 1 1 d . . .
H19 H 0.2403 0.3699 0.1666 0.042 Uiso 1 1 calc R U .
C20 C 0.44533(19) 0.38077(10) 0.22185(8) 0.0292(4) Uani 1 1 d . . .
H20 H 0.4977 0.4194 0.1954 0.035 Uiso 1 1 calc R U .
C21 C 0.51529(16) 0.35126(9) 0.27848(8) 0.0206(3) Uani 1 1 d . . .
C22 C 0.62231(16) 0.22854(9) 0.57274(8) 0.0209(3) Uani 1 1 d . . .
C23 C 0.54155(16) 0.29542(9) 0.58317(8) 0.0222(3) Uani 1 1 d . . .
C24 C 0.57558(17) 0.35053(10) 0.64694(9) 0.0267(3) Uani 1 1 d . . .
H24 H 0.6448 0.3417 0.6844 0.032 Uiso 1 1 calc R U .
C25 C 0.50900(18) 0.41768(10) 0.65561(9) 0.0308(4) Uani 1 1 d . . .
H25 H 0.5333 0.4552 0.6989 0.037 Uiso 1 1 calc R U .
C26 C 0.40707(19) 0.43059(11) 0.60152(10) 0.0323(4) Uani 1 1 d . . .
H26 H 0.3633 0.4777 0.6072 0.039 Uiso 1 1 calc R U .
C27 C 0.36907(19) 0.37441(11) 0.53891(9) 0.0322(4) Uani 1 1 d . . .
H27 H 0.2966 0.3821 0.5024 0.039 Uiso 1 1 calc R U .
C28 C 0.43591(17) 0.30741(10) 0.52923(9) 0.0275(3) Uani 1 1 d . . .
H28 H 0.4102 0.2696 0.4860 0.033 Uiso 1 1 calc R U .
C29 C 0.60011(16) 0.17273(10) 0.51066(8) 0.0232(3) Uani 1 1 d . . .
H29 H 0.5325 0.1778 0.4709 0.028 Uiso 1 1 calc R U .
C30 C 0.67717(16) 0.10950(10) 0.50696(8) 0.0220(3) Uani 1 1 d . . .
C31 C 0.65163(17) 0.04226(10) 0.44648(8) 0.0249(3) Uani 1 1 d . . .
C32 C 0.52210(18) 0.02266(11) 0.39737(9) 0.0304(4) Uani 1 1 d . . .
H32 H 0.4503 0.0545 0.4019 0.037 Uiso 1 1 calc R U .
C33 C 0.4981(2) -0.04289(12) 0.34220(9) 0.0384(4) Uani 1 1 d . . .
H33 H 0.4093 -0.0565 0.3093 0.046 Uiso 1 1 calc R U .
C34 C 0.6029(2) -0.08852(12) 0.33488(10) 0.0412(5) Uani 1 1 d . . .
H34 H 0.5856 -0.1338 0.2971 0.049 Uiso 1 1 calc R U .
C35 C 0.7331(2) -0.06885(11) 0.38225(10) 0.0388(4) Uani 1 1 d . . .
H35 H 0.8055 -0.1000 0.3764 0.047 Uiso 1 1 calc R U .
C36 C 0.75779(19) -0.00367(10) 0.43824(9) 0.0301(4) Uani 1 1 d . . .
H36 H 0.8469 0.0097 0.4709 0.036 Uiso 1 1 calc R U .
C37 C 1.06370(17) 0.23081(10) 0.67403(8) 0.0248(3) Uani 1 1 d . . .
C38 C 1.20376(18) 0.27847(12) 0.69384(9) 0.0341(4) Uani 1 1 d . . .
H38 H 1.2479 0.3162 0.6643 0.041 Uiso 1 1 calc R U .
C39 C 1.2798(2) 0.26957(14) 0.75930(10) 0.0413(5) Uani 1 1 d . . .
H39 H 1.3768 0.3025 0.7750 0.050 Uiso 1 1 calc R U .
C40 C 1.2155(2) 0.21359(14) 0.80133(10) 0.0422(5) Uani 1 1 d . . .
H40 H 1.2697 0.2080 0.8452 0.051 Uiso 1 1 calc R U .
C41 C 1.07215(19) 0.16499(12) 0.78048(9) 0.0327(4) Uani 1 1 d . . .
H41 H 1.0279 0.1263 0.8093 0.039 Uiso 1 1 calc R U .
C42 C 0.99769(17) 0.17541(10) 0.71672(8) 0.0238(3) Uani 1 1 d . . .
C43 C 0.84743(16) -0.02745(9) 0.05951(7) 0.0202(3) Uani 1 1 d . . .
C44 C 0.72747(16) -0.10138(9) 0.02867(7) 0.0202(3) Uani 1 1 d . . .
C45 C 0.58388(17) -0.09116(10) 0.01997(9) 0.0272(3) Uani 1 1 d . . .
H45 H 0.5656 -0.0368 0.0331 0.033 Uiso 1 1 calc R U .
C46 C 0.46873(18) -0.15978(11) -0.00764(10) 0.0331(4) Uani 1 1 d . . .
H46 H 0.3714 -0.1527 -0.0128 0.040 Uiso 1 1 calc R U .
C47 C 0.49430(18) -0.23880(11) -0.02789(9) 0.0304(4) Uani 1 1 d . . .
H47 H 0.4148 -0.2858 -0.0471 0.036 Uiso 1 1 calc R U .
C48 C 0.63632(18) -0.24927(10) -0.02003(9) 0.0285(4) Uani 1 1 d . . .
H48 H 0.6540 -0.3035 -0.0343 0.034 Uiso 1 1 calc R U .
C49 C 0.75248(17) -0.18120(10) 0.00844(8) 0.0248(3) Uani 1 1 d . . .
H49 H 0.8494 -0.1889 0.0142 0.030 Uiso 1 1 calc R U .
C50 C 0.99064(16) -0.03230(9) 0.07967(7) 0.0200(3) Uani 1 1 d . . .
H50 H 1.0176 -0.0850 0.0706 0.024 Uiso 1 1 calc R U .
C51 C 1.09493(16) 0.03979(9) 0.11308(7) 0.0196(3) Uani 1 1 d . . .
C52 C 1.24774(15) 0.03997(9) 0.13928(7) 0.0197(3) Uani 1 1 d . . .
C53 C 1.29542(17) -0.03600(10) 0.13662(9) 0.0264(3) Uani 1 1 d . . .
H53 H 1.2282 -0.0888 0.1183 0.032 Uiso 1 1 calc R U .
C54 C 1.44024(17) -0.03429(11) 0.16062(9) 0.0294(4) Uani 1 1 d . . .
H54 H 1.4720 -0.0860 0.1593 0.035 Uiso 1 1 calc R U .
C55 C 1.53934(17) 0.04279(11) 0.18663(9) 0.0292(4) Uani 1 1 d . . .
H55 H 1.6390 0.0438 0.2025 0.035 Uiso 1 1 calc R U .
C56 C 1.49326(17) 0.11794(11) 0.18943(9) 0.0296(4) Uani 1 1 d . . .
H56 H 1.5614 0.1705 0.2074 0.036 Uiso 1 1 calc R U .
C57 C 1.34820(16) 0.11717(10) 0.16625(8) 0.0240(3) Uani 1 1 d . . .
H57 H 1.3170 0.1691 0.1687 0.029 Uiso 1 1 calc R U .
C58 C 0.86401(15) 0.25337(9) 0.13079(8) 0.0210(3) Uani 1 1 d . . .
C59 C 0.83029(17) 0.32131(10) 0.16804(9) 0.0270(3) Uani 1 1 d . . .
H59 H 0.7991 0.3173 0.2125 0.032 Uiso 1 1 calc R U .
C60 C 0.84409(19) 0.39662(11) 0.13728(10) 0.0364(4) Uani 1 1 d . . .
H60 H 0.8214 0.4449 0.1614 0.044 Uiso 1 1 calc R U .
C61 C 0.8898(2) 0.40244(11) 0.07278(10) 0.0387(4) Uani 1 1 d . . .
H61 H 0.8984 0.4546 0.0534 0.046 Uiso 1 1 calc R U .
C62 C 0.92374(18) 0.33270(11) 0.03540(9) 0.0319(4) Uani 1 1 d . . .
H62 H 0.9560 0.3364 -0.0088 0.038 Uiso 1 1 calc R U .
C63 C 0.90833(16) 0.25900(10) 0.06539(8) 0.0227(3) Uani 1 1 d . . .
C66 C 0.8925(2) 0.35424(14) 0.81475(14) 0.0568(6) Uani 1 1 d . . .
H66A H 0.9892 0.3701 0.8459 0.068 Uiso 1 1 calc R U .
H66B H 0.9072 0.3477 0.7649 0.068 Uiso 1 1 calc R U .
C65 C 0.7989(2) 0.27201(13) 0.83210(11) 0.0476(5) Uani 1 1 d . . .
H65A H 0.7669 0.2282 0.7898 0.057 Uiso 1 1 calc R U .
H65B H 0.8531 0.2488 0.8702 0.057 Uiso 1 1 calc R U .
C64 C 0.6697(2) 0.30019(14) 0.85613(12) 0.0477(5) Uani 1 1 d . . .
H64A H 0.5792 0.2547 0.8408 0.057 Uiso 1 1 calc R U .
H64B H 0.6860 0.3136 0.9083 0.057 Uiso 1 1 calc R U .
C67 C 0.8053(2) 0.42053(13) 0.82791(12) 0.0506(5) Uani 1 1 d . . .
H67A H 0.8426 0.4545 0.8751 0.061 Uiso 1 1 calc R U .
H67B H 0.8119 0.4596 0.7916 0.061 Uiso 1 1 calc R U .
O14 O 0.7110(5) 0.5628(3) 0.0247(2) 0.0925(14) Uani 0.5 1 d . . P
C68 C 0.6211(7) 0.5661(4) 0.0760(3) 0.0826(13) Uani 0.5 1 d D U P
C69 C 0.4681(8) 0.5091(5) 0.0415(4) 0.0890(13) Uani 0.5 1 d D U P
C70 C 0.4674(7) 0.4976(5) -0.0401(4) 0.0842(12) Uani 0.5 1 d D U P
C71 C 0.6347(7) 0.5057(4) -0.0359(4) 0.0810(13) Uani 0.5 1 d D U P
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'
O O 0.0106 0.0060 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 2.00 -2.00 0.1440
1.00 2.00 -2.00 0.2400
2.00 1.00 0.00 0.3230
-2.00 -1.00 0.00 0.1910
0.00 0.00 -1.00 0.1840
-2.00 -1.00 1.00 0.1790
1.00 0.00 -2.00 0.2090
-1.00 0.00 2.00 0.1490
-1.00 -1.00 -1.00 0.2100
1.00 -1.00 -1.00 0.2390
-1.00 1.00 1.00 0.1600
1.00 -2.00 -1.00 0.2070
0.00 -2.00 1.00 0.1090
2.00 -2.00 1.00 0.2670
0.00 2.00 -1.00 0.1890
-2.00 1.00 -2.00 0.1790
0.00 1.00 -3.00 0.1780
0.00 0.00 1.00 0.0550
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
O4 B1 O3 107.47(12) . .
O4 B1 O2 109.69(13) . .
O3 B1 O2 110.63(13) . .
O4 B1 O1 109.82(13) . .
O3 B1 O1 109.69(13) . .
O2 B1 O1 109.51(12) . .
O8 B2 O7 107.51(13) . .
O8 B2 O6 110.74(13) . .
O7 B2 O6 110.30(13) . .
O8 B2 O5 109.26(13) . .
O7 B2 O5 109.48(13) . .
O6 B2 O5 109.51(13) . .
O11 B3 O12 107.05(13) . .
O11 B3 O9 109.94(13) . .
O12 B3 O9 110.93(13) . .
O11 B3 O10 109.92(13) . .
O12 B3 O10 109.26(13) . .
O9 B3 O10 109.71(13) . .
C1 O1 B1 123.17(12) . .
C9 O2 B1 123.25(12) . .
C16 O3 B1 105.80(11) . .
C21 O4 B1 105.87(12) . .
C22 O5 B2 122.45(12) . .
C30 O6 B2 122.42(12) . .
C37 O7 B2 105.47(12) . .
C42 O8 B2 105.82(12) . .
C43 O9 B3 123.81(12) . .
C51 O10 B3 123.75(12) . .
C58 O11 B3 106.22(12) . .
C63 O12 B3 105.61(12) . .
C67 O13 C64 104.84(15) . .
O1 C1 C8 120.78(13) . .
O1 C1 C2 115.76(13) . .
C8 C1 C2 123.46(13) . .
C7 C2 C3 119.19(14) . .
C7 C2 C1 119.46(13) . .
C3 C2 C1 121.35(13) . .
C4 C3 C2 120.06(15) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C5 C4 C3 120.22(15) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C4 C5 C6 120.09(14) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C7 C6 C5 120.13(15) . .
C7 C6 H6 119.9 . .
C5 C6 H6 119.9 . .
C6 C7 C2 120.30(14) . .
C6 C7 H7 119.8 . .
C2 C7 H7 119.8 . .
C9 C8 C1 120.23(13) . .
C9 C8 H8 119.9 . .
C1 C8 H8 119.9 . .
O2 C9 C8 120.80(13) . .
O2 C9 C10 115.63(13) . .
C8 C9 C10 123.56(13) . .
C11 C10 C15 119.38(14) . .
C11 C10 C9 121.36(14) . .
C15 C10 C9 119.27(13) . .
C12 C11 C10 120.10(15) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120.25(15) . .
C11 C12 H12 119.9 . .
C13 C12 H12 119.9 . .
C14 C13 C12 119.89(15) . .
C14 C13 H13 120.1 . .
C12 C13 H13 120.1 . .
C15 C14 C13 120.21(15) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C10 120.17(14) . .
C14 C15 H15 119.9 . .
C10 C15 H15 119.9 . .
C17 C16 O3 127.83(14) . .
C17 C16 C21 121.92(14) . .
O3 C16 C21 110.25(12) . .
C16 C17 C18 117.32(16) . .
C16 C17 H17 121.3 . .
C18 C17 H17 121.3 . .
C19 C18 C17 121.24(15) . .
C19 C18 H18 119.4 . .
C17 C18 H18 119.4 . .
C18 C19 C20 121.41(15) . .
C18 C19 H19 119.3 . .
C20 C19 H19 119.3 . .
C21 C20 C19 116.74(16) . .
C21 C20 H20 121.6 . .
C19 C20 H20 121.6 . .
O4 C21 C20 128.05(14) . .
O4 C21 C16 110.58(12) . .
C20 C21 C16 121.37(14) . .
O5 C22 C29 120.90(14) . .
O5 C22 C23 115.31(13) . .
C29 C22 C23 123.79(14) . .
C24 C23 C28 119.26(14) . .
C24 C23 C22 119.44(14) . .
C28 C23 C22 121.24(14) . .
C25 C24 C23 120.22(15) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C24 C25 C26 120.36(16) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C25 C26 C27 119.73(15) . .
C25 C26 H26 120.1 . .
C27 C26 H26 120.1 . .
C28 C27 C26 120.51(16) . .
C28 C27 H27 119.7 . .
C26 C27 H27 119.7 . .
C27 C28 C23 119.87(15) . .
C27 C28 H28 120.1 . .
C23 C28 H28 120.1 . .
C30 C29 C22 119.52(14) . .
C30 C29 H29 120.2 . .
C22 C29 H29 120.2 . .
O6 C30 C29 121.16(14) . .
O6 C30 C31 115.02(13) . .
C29 C30 C31 123.82(14) . .
C36 C31 C32 119.32(15) . .
C36 C31 C30 119.47(15) . .
C32 C31 C30 121.20(15) . .
C33 C32 C31 120.27(17) . .
C33 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
C34 C33 C32 120.02(18) . .
C34 C33 H33 120.0 . .
C32 C33 H33 120.0 . .
C33 C34 C35 120.48(17) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C34 C35 C36 119.98(18) . .
C34 C35 H35 120.0 . .
C36 C35 H35 120.0 . .
C35 C36 C31 119.91(17) . .
C35 C36 H36 120.0 . .
C31 C36 H36 120.0 . .
C38 C37 O7 127.73(15) . .
C38 C37 C42 121.88(15) . .
O7 C37 C42 110.39(13) . .
C37 C38 C39 117.48(16) . .
C37 C38 H38 121.3 . .
C39 C38 H38 121.3 . .
C40 C39 C38 120.84(17) . .
C40 C39 H39 119.6 . .
C38 C39 H39 119.6 . .
C39 C40 C41 121.20(16) . .
C39 C40 H40 119.4 . .
C41 C40 H40 119.4 . .
C42 C41 C40 117.45(16) . .
C42 C41 H41 121.3 . .
C40 C41 H41 121.3 . .
O8 C42 C41 128.42(15) . .
O8 C42 C37 110.45(13) . .
C41 C42 C37 121.13(15) . .
O9 C43 C50 120.92(13) . .
O9 C43 C44 115.13(13) . .
C50 C43 C44 123.94(13) . .
C49 C44 C45 119.20(14) . .
C49 C44 C43 121.96(13) . .
C45 C44 C43 118.84(13) . .
C46 C45 C44 120.18(15) . .
C46 C45 H45 119.9 . .
C44 C45 H45 119.9 . .
C45 C46 C47 120.35(15) . .
C45 C46 H46 119.8 . .
C47 C46 H46 119.8 . .
C46 C47 C48 119.83(15) . .
C46 C47 H47 120.1 . .
C48 C47 H47 120.1 . .
C49 C48 C47 120.32(15) . .
C49 C48 H48 119.8 . .
C47 C48 H48 119.8 . .
C48 C49 C44 120.12(14) . .
C48 C49 H49 119.9 . .
C44 C49 H49 119.9 . .
C43 C50 C51 120.01(14) . .
C43 C50 H50 120.0 . .
C51 C50 H50 120.0 . .
O10 C51 C50 120.52(13) . .
O10 C51 C52 115.58(13) . .
C50 C51 C52 123.90(13) . .
C57 C52 C53 119.25(13) . .
C57 C52 C51 119.75(13) . .
C53 C52 C51 120.99(13) . .
C54 C53 C52 120.08(15) . .
C54 C53 H53 120.0 . .
C52 C53 H53 120.0 . .
C53 C54 C55 120.20(15) . .
C53 C54 H54 119.9 . .
C55 C54 H54 119.9 . .
C56 C55 C54 120.09(14) . .
C56 C55 H55 120.0 . .
C54 C55 H55 120.0 . .
C55 C56 C57 120.39(15) . .
C55 C56 H56 119.8 . .
C57 C56 H56 119.8 . .
C56 C57 C52 119.99(14) . .
C56 C57 H57 120.0 . .
C52 C57 H57 120.0 . .
O11 C58 C59 127.82(14) . .
O11 C58 C63 110.60(13) . .
C59 C58 C63 121.58(15) . .
C58 C59 C60 116.77(16) . .
C58 C59 H59 121.6 . .
C60 C59 H59 121.6 . .
C61 C60 C59 121.58(16) . .
C61 C60 H60 119.2 . .
C59 C60 H60 119.2 . .
C60 C61 C62 121.04(16) . .
C60 C61 H61 119.5 . .
C62 C61 H61 119.5 . .
C63 C62 C61 117.06(16) . .
C63 C62 H62 121.5 . .
C61 C62 H62 121.5 . .
C62 C63 O12 128.15(15) . .
C62 C63 C58 121.96(15) . .
O12 C63 C58 109.89(13) . .
C67 C66 C65 104.23(17) . .
C67 C66 H66A 110.9 . .
C65 C66 H66A 110.9 . .
C67 C66 H66B 110.9 . .
C65 C66 H66B 110.9 . .
H66A C66 H66B 108.9 . .
C64 C65 C66 103.43(17) . .
C64 C65 H65A 111.1 . .
C66 C65 H65A 111.1 . .
C64 C65 H65B 111.1 . .
C66 C65 H65B 111.1 . .
H65A C65 H65B 109.0 . .
O13 C64 C65 106.03(16) . .
O13 C64 H64A 110.5 . .
C65 C64 H64A 110.5 . .
O13 C64 H64B 110.5 . .
C65 C64 H64B 110.5 . .
H64A C64 H64B 108.7 . .
O13 C67 C66 106.04(16) . .
O13 C67 H67A 110.5 . .
C66 C67 H67A 110.5 . .
O13 C67 H67B 110.5 . .
C66 C67 H67B 110.5 . .
H67A C67 H67B 108.7 . .
C68 O14 C71 110.3(5) . .
C68 O14 C70 42.6(4) . 2_665
C71 O14 C70 68.5(4) . 2_665
C70 C68 O14 88.0(5) 2_665 .
C70 C68 C69 23.7(3) 2_665 .
O14 C68 C69 106.0(5) . .
C70 C69 C71 155.7(15) 2_665 2_665
C70 C69 C68 50.6(10) 2_665 .
C71 C69 C68 152.6(8) 2_665 .
C70 C69 C70 78.4(13) 2_665 .
C71 C69 C70 93.0(7) 2_665 .
C68 C69 C70 106.2(6) . .
C70 C69 C69 57.8(11) 2_665 2_665
C71 C69 C69 111.9(8) 2_665 2_665
C68 C69 C69 90.8(6) . 2_665
C70 C69 C69 20.6(3) . 2_665
C69 C70 C68 105.7(11) 2_665 2_665
C69 C70 C71 14.4(9) 2_665 .
C68 C70 C71 119.7(6) 2_665 .
C69 C70 C69 101.6(13) 2_665 .
C68 C70 C69 116.9(6) 2_665 .
C71 C70 C69 96.6(5) . .
C69 C70 C70 77.6(12) 2_665 2_665
C68 C70 C70 124.3(9) 2_665 2_665
C71 C70 C70 73.4(5) . 2_665
C69 C70 C70 24.0(3) . 2_665
C69 C70 O14 137.5(14) 2_665 2_665
C68 C70 O14 49.3(4) 2_665 2_665
C71 C70 O14 148.9(6) . 2_665
C69 C70 O14 72.4(4) . 2_665
C70 C70 O14 90.2(6) 2_665 2_665
C69 C70 C71 128.9(14) 2_665 2_665
C68 C70 C71 93.4(6) 2_665 2_665
C71 C70 C71 126.4(5) . 2_665
C69 C70 C71 30.2(3) . 2_665
C70 C70 C71 53.0(3) 2_665 2_665
O14 C70 C71 44.7(3) 2_665 2_665
C69 C71 O14 117.4(7) 2_665 .
C69 C71 C70 9.9(6) 2_665 .
O14 C71 C70 109.5(5) . .
C69 C71 C70 56.7(6) 2_665 2_665
O14 C71 C70 66.8(4) . 2_665
C70 C71 C70 53.6(5) . 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 O4 1.449(2) .
B1 O3 1.459(2) .
B1 O2 1.488(2) .
B1 O1 1.495(2) .
B2 O8 1.448(2) .
B2 O7 1.461(2) .
B2 O6 1.483(2) .
B2 O5 1.497(2) .
B3 O11 1.449(2) .
B3 O12 1.462(2) .
B3 O9 1.481(2) .
B3 O10 1.497(2) .
O1 C1 1.3010(17) .
O2 C9 1.3046(17) .
O3 C16 1.3718(17) .
O4 C21 1.3726(18) .
O5 C22 1.3020(18) .
O6 C30 1.3113(18) .
O7 C37 1.3696(18) .
O8 C42 1.3705(19) .
O9 C43 1.3061(18) .
O10 C51 1.3023(18) .
O11 C58 1.3662(18) .
O12 C63 1.3782(18) .
O13 C67 1.422(2) .
O13 C64 1.424(2) .
C1 C8 1.384(2) .
C1 C2 1.468(2) .
C2 C7 1.394(2) .
C2 C3 1.396(2) .
C3 C4 1.387(2) .
C3 H3 0.9500 .
C4 C5 1.381(2) .
C4 H4 0.9500 .
C5 C6 1.384(2) .
C5 H5 0.9500 .
C6 C7 1.383(2) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C9 1.377(2) .
C8 H8 0.9500 .
C9 C10 1.472(2) .
C10 C11 1.396(2) .
C10 C15 1.397(2) .
C11 C12 1.387(2) .
C11 H11 0.9500 .
C12 C13 1.388(2) .
C12 H12 0.9500 .
C13 C14 1.387(2) .
C13 H13 0.9500 .
C14 C15 1.386(2) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 C17 1.372(2) .
C16 C21 1.388(2) .
C17 C18 1.392(2) .
C17 H17 0.9500 .
C18 C19 1.376(3) .
C18 H18 0.9500 .
C19 C20 1.407(2) .
C19 H19 0.9500 .
C20 C21 1.379(2) .
C20 H20 0.9500 .
C22 C29 1.386(2) .
C22 C23 1.472(2) .
C23 C24 1.397(2) .
C23 C28 1.399(2) .
C24 C25 1.381(2) .
C24 H24 0.9500 .
C25 C26 1.384(2) .
C25 H25 0.9500 .
C26 C27 1.388(3) .
C26 H26 0.9500 .
C27 C28 1.382(2) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.385(2) .
C29 H29 0.9500 .
C30 C31 1.467(2) .
C31 C36 1.395(2) .
C31 C32 1.397(2) .
C32 C33 1.382(2) .
C32 H32 0.9500 .
C33 C34 1.378(3) .
C33 H33 0.9500 .
C34 C35 1.385(3) .
C34 H34 0.9500 .
C35 C36 1.388(2) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 C38 1.366(2) .
C37 C42 1.390(2) .
C38 C39 1.400(2) .
C38 H38 0.9500 .
C39 C40 1.379(3) .
C39 H39 0.9500 .
C40 C41 1.398(3) .
C40 H40 0.9500 .
C41 C42 1.374(2) .
C41 H41 0.9500 .
C43 C50 1.384(2) .
C43 C44 1.470(2) .
C44 C49 1.393(2) .
C44 C45 1.400(2) .
C45 C46 1.380(2) .
C45 H45 0.9500 .
C46 C47 1.383(2) .
C46 H46 0.9500 .
C47 C48 1.387(2) .
C47 H47 0.9500 .
C48 C49 1.384(2) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C50 C51 1.388(2) .
C50 H50 0.9500 .
C51 C52 1.469(2) .
C52 C57 1.399(2) .
C52 C53 1.400(2) .
C53 C54 1.383(2) .
C53 H53 0.9500 .
C54 C55 1.388(2) .
C54 H54 0.9500 .
C55 C56 1.380(2) .
C55 H55 0.9500 .
C56 C57 1.386(2) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 C59 1.375(2) .
C58 C63 1.391(2) .
C59 C60 1.399(2) .
C59 H59 0.9500 .
C60 C61 1.380(3) .
C60 H60 0.9500 .
C61 C62 1.400(3) .
C61 H61 0.9500 .
C62 C63 1.368(2) .
C62 H62 0.9500 .
C66 C67 1.516(3) .
C66 C65 1.530(3) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C65 C64 1.515(3) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C64 H64A 0.9900 .
C64 H64B 0.9900 .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
O14 C68 1.401(7) .
O14 C71 1.412(8) .
O14 C70 1.846(8) 2_665
C68 C70 1.251(9) 2_665
C68 C69 1.559(6) .
C69 C70 0.650(8) 2_665
C69 C71 0.942(7) 2_665
C69 C70 1.564(6) .
C69 C69 1.811(15) 2_665
C70 C69 0.650(8) 2_665
C70 C68 1.251(9) 2_665
C70 C71 1.558(6) .
C70 C70 1.569(16) 2_665
C70 O14 1.846(8) 2_665
C70 C71 1.868(10) 2_665
C71 C69 0.942(7) 2_665
C71 C70 1.868(10) 2_665
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_4
O4 B1 O1 C1 -136.28(14) . .
O3 B1 O1 C1 105.82(15) . .
O2 B1 O1 C1 -15.8(2) . .
O4 B1 O2 C9 137.24(14) . .
O3 B1 O2 C9 -104.37(16) . .
O1 B1 O2 C9 16.6(2) . .
O4 B1 O3 C16 -1.71(15) . .
O2 B1 O3 C16 -121.44(13) . .
O1 B1 O3 C16 117.65(13) . .
O3 B1 O4 C21 1.11(15) . .
O2 B1 O4 C21 121.43(13) . .
O1 B1 O4 C21 -118.16(13) . .
O8 B2 O5 C22 -143.90(13) . .
O7 B2 O5 C22 98.61(16) . .
O6 B2 O5 C22 -22.4(2) . .
O8 B2 O6 C30 140.98(13) . .
O7 B2 O6 C30 -100.13(16) . .
O5 B2 O6 C30 20.4(2) . .
O8 B2 O7 C37 -6.13(16) . .
O6 B2 O7 C37 -126.97(13) . .
O5 B2 O7 C37 112.46(14) . .
O7 B2 O8 C42 5.45(16) . .
O6 B2 O8 C42 126.01(13) . .
O5 B2 O8 C42 -113.28(13) . .
O11 B3 O9 C43 -132.26(14) . .
O12 B3 O9 C43 109.53(16) . .
O10 B3 O9 C43 -11.3(2) . .
O11 B3 O10 C51 133.66(14) . .
O12 B3 O10 C51 -109.15(15) . .
O9 B3 O10 C51 12.7(2) . .
O12 B3 O11 C58 -7.01(15) . .
O9 B3 O11 C58 -127.59(13) . .
O10 B3 O11 C58 111.55(13) . .
O11 B3 O12 C63 8.07(15) . .
O9 B3 O12 C63 128.02(13) . .
O10 B3 O12 C63 -110.91(13) . .
B1 O1 C1 C8 7.3(2) . .
B1 O1 C1 C2 -173.12(13) . .
O1 C1 C2 C7 10.9(2) . .
C8 C1 C2 C7 -169.46(14) . .
O1 C1 C2 C3 -169.92(13) . .
C8 C1 C2 C3 9.7(2) . .
C7 C2 C3 C4 -0.9(2) . .
C1 C2 C3 C4 179.95(14) . .
C2 C3 C4 C5 0.2(2) . .
C3 C4 C5 C6 0.3(2) . .
C4 C5 C6 C7 -0.2(2) . .
C5 C6 C7 C2 -0.5(2) . .
C3 C2 C7 C6 1.0(2) . .
C1 C2 C7 C6 -179.81(14) . .
O1 C1 C8 C9 2.7(2) . .
C2 C1 C8 C9 -176.89(13) . .
B1 O2 C9 C8 -9.0(2) . .
B1 O2 C9 C10 171.86(14) . .
C1 C8 C9 O2 -1.8(2) . .
C1 C8 C9 C10 177.21(13) . .
O2 C9 C10 C11 -177.94(14) . .
C8 C9 C10 C11 3.0(2) . .
O2 C9 C10 C15 1.5(2) . .
C8 C9 C10 C15 -177.56(14) . .
C15 C10 C11 C12 0.1(2) . .
C9 C10 C11 C12 179.55(14) . .
C10 C11 C12 C13 -0.7(2) . .
C11 C12 C13 C14 0.8(3) . .
C12 C13 C14 C15 -0.4(2) . .
C13 C14 C15 C10 -0.2(2) . .
C11 C10 C15 C14 0.4(2) . .
C9 C10 C15 C14 -179.12(14) . .
B1 O3 C16 C17 -178.44(15) . .
B1 O3 C16 C21 1.69(15) . .
O3 C16 C17 C18 -179.29(14) . .
C21 C16 C17 C18 0.6(2) . .
C16 C17 C18 C19 0.1(2) . .
C17 C18 C19 C20 -0.3(2) . .
C18 C19 C20 C21 -0.1(2) . .
B1 O4 C21 C20 -179.91(15) . .
B1 O4 C21 C16 -0.09(16) . .
C19 C20 C21 O4 -179.36(14) . .
C19 C20 C21 C16 0.8(2) . .
C17 C16 C21 O4 179.07(13) . .
O3 C16 C21 O4 -1.05(16) . .
C17 C16 C21 C20 -1.1(2) . .
O3 C16 C21 C20 178.79(13) . .
B2 O5 C22 C29 12.0(2) . .
B2 O5 C22 C23 -167.61(13) . .
O5 C22 C23 C24 1.8(2) . .
C29 C22 C23 C24 -177.75(14) . .
O5 C22 C23 C28 178.86(14) . .
C29 C22 C23 C28 -0.7(2) . .
C28 C23 C24 C25 -2.1(2) . .
C22 C23 C24 C25 174.99(14) . .
C23 C24 C25 C26 0.6(2) . .
C24 C25 C26 C27 1.6(3) . .
C25 C26 C27 C28 -2.3(3) . .
C26 C27 C28 C23 0.7(3) . .
C24 C23 C28 C27 1.5(2) . .
C22 C23 C28 C27 -175.58(14) . .
O5 C22 C29 C30 3.2(2) . .
C23 C22 C29 C30 -177.26(13) . .
B2 O6 C30 C29 -8.2(2) . .
B2 O6 C30 C31 172.77(13) . .
C22 C29 C30 O6 -5.2(2) . .
C22 C29 C30 C31 173.81(14) . .
O6 C30 C31 C36 -18.5(2) . .
C29 C30 C31 C36 162.47(15) . .
O6 C30 C31 C32 160.75(14) . .
C29 C30 C31 C32 -18.3(2) . .
C36 C31 C32 C33 1.5(2) . .
C30 C31 C32 C33 -177.72(15) . .
C31 C32 C33 C34 -0.9(3) . .
C32 C33 C34 C35 -0.4(3) . .
C33 C34 C35 C36 1.0(3) . .
C34 C35 C36 C31 -0.4(3) . .
C32 C31 C36 C35 -0.9(2) . .
C30 C31 C36 C35 178.34(14) . .
B2 O7 C37 C38 -175.43(17) . .
B2 O7 C37 C42 4.54(17) . .
O7 C37 C38 C39 -179.97(17) . .
C42 C37 C38 C39 0.1(3) . .
C37 C38 C39 C40 1.0(3) . .
C38 C39 C40 C41 -1.0(3) . .
C39 C40 C41 C42 -0.2(3) . .
B2 O8 C42 C41 177.31(17) . .
B2 O8 C42 C37 -2.75(17) . .
C40 C41 C42 O8 -178.73(16) . .
C40 C41 C42 C37 1.3(3) . .
C38 C37 C42 O8 178.78(15) . .
O7 C37 C42 O8 -1.19(18) . .
C38 C37 C42 C41 -1.3(3) . .
O7 C37 C42 C41 178.75(15) . .
B3 O9 C43 C50 4.0(2) . .
B3 O9 C43 C44 -176.89(14) . .
O9 C43 C44 C49 172.12(14) . .
C50 C43 C44 C49 -8.8(2) . .
O9 C43 C44 C45 -8.4(2) . .
C50 C43 C44 C45 170.67(14) . .
C49 C44 C45 C46 0.7(2) . .
C43 C44 C45 C46 -178.81(15) . .
C44 C45 C46 C47 -1.0(3) . .
C45 C46 C47 C48 0.4(3) . .
C46 C47 C48 C49 0.5(3) . .
C47 C48 C49 C44 -0.7(2) . .
C45 C44 C49 C48 0.1(2) . .
C43 C44 C49 C48 179.63(14) . .
O9 C43 C50 C51 3.7(2) . .
C44 C43 C50 C51 -175.32(13) . .
B3 O10 C51 C50 -6.7(2) . .
B3 O10 C51 C52 173.88(13) . .
C43 C50 C51 O10 -2.3(2) . .
C43 C50 C51 C52 177.07(13) . .
O10 C51 C52 C57 -6.6(2) . .
C50 C51 C52 C57 173.98(14) . .
O10 C51 C52 C53 174.47(13) . .
C50 C51 C52 C53 -4.9(2) . .
C57 C52 C53 C54 0.1(2) . .
C51 C52 C53 C54 179.06(15) . .
C52 C53 C54 C55 -0.8(3) . .
C53 C54 C55 C56 0.8(3) . .
C54 C55 C56 C57 -0.1(3) . .
C55 C56 C57 C52 -0.5(2) . .
C53 C52 C57 C56 0.5(2) . .
C51 C52 C57 C56 -178.42(14) . .
B3 O11 C58 C59 -176.41(15) . .
B3 O11 C58 C63 3.34(16) . .
O11 C58 C59 C60 179.12(14) . .
C63 C58 C59 C60 -0.6(2) . .
C58 C59 C60 C61 -0.2(2) . .
C59 C60 C61 C62 0.2(3) . .
C60 C61 C62 C63 0.5(2) . .
C61 C62 C63 O12 178.39(14) . .
C61 C62 C63 C58 -1.3(2) . .
B3 O12 C63 C62 174.06(16) . .
B3 O12 C63 C58 -6.18(16) . .
O11 C58 C63 C62 -178.34(13) . .
C59 C58 C63 C62 1.4(2) . .
O11 C58 C63 O12 1.89(16) . .
C59 C58 C63 O12 -178.34(13) . .
C67 C66 C65 C64 -2.0(2) . .
C67 O13 C64 C65 -39.3(2) . .
C66 C65 C64 O13 24.8(2) . .
C64 O13 C67 C66 37.8(2) . .
C65 C66 C67 O13 -21.3(2) . .
C71 O14 C68 C70 11.3(6) . 2_665
C71 O14 C68 C69 -4.2(6) . .
C70 O14 C68 C69 -15.5(5) 2_665 .
O14 C68 C69 C70 41.8(15) . 2_665
C70 C68 C69 C71 168(3) 2_665 2_665
O14 C68 C69 C71 -150(2) . 2_665
C70 C68 C69 C70 -59.3(15) 2_665 .
O14 C68 C69 C70 -17.5(6) . .
C70 C68 C69 C69 -45.5(12) 2_665 2_665
O14 C68 C69 C69 -3.7(7) . 2_665
C70 C69 C70 C69 0.008(2) 2_665 2_665
C71 C69 C70 C69 -157.1(17) 2_665 2_665
C68 C69 C70 C69 42.7(11) . 2_665
C70 C69 C70 C68 114.5(13) 2_665 2_665
C71 C69 C70 C68 -42.6(10) 2_665 2_665
C68 C69 C70 C68 157.2(4) . 2_665
C69 C69 C70 C68 114.5(13) 2_665 2_665
C70 C69 C70 C71 -13.7(10) 2_665 .
C71 C69 C70 C71 -170.8(7) 2_665 .
C68 C69 C70 C71 29.0(6) . .
C69 C69 C70 C71 -13.7(10) 2_665 .
C71 C69 C70 C70 -157.1(17) 2_665 2_665
C68 C69 C70 C70 42.7(11) . 2_665
C69 C69 C70 C70 -0.008(2) 2_665 2_665
C70 C69 C70 O14 136.4(13) 2_665 2_665
C71 C69 C70 O14 -20.6(6) 2_665 2_665
C68 C69 C70 O14 179.1(5) . 2_665
C69 C69 C70 O14 136.4(13) 2_665 2_665
C70 C69 C70 C71 157.1(17) 2_665 2_665
C68 C69 C70 C71 -160.2(10) . 2_665
C69 C69 C70 C71 157.1(17) 2_665 2_665
C68 O14 C71 C69 18.5(10) . 2_665
C70 O14 C71 C69 26.7(8) 2_665 2_665
C68 O14 C71 C70 25.0(6) . .
C70 O14 C71 C70 33.2(6) 2_665 .
C68 O14 C71 C70 -8.2(4) . 2_665
C68 C70 C71 C69 -15(4) 2_665 2_665
C69 C70 C71 C69 111(4) . 2_665
C70 C70 C71 C69 105(4) 2_665 2_665
O14 C70 C71 C69 44(4) 2_665 2_665
C71 C70 C71 C69 105(4) 2_665 2_665
C69 C70 C71 O14 -144(4) 2_665 .
C68 C70 C71 O14 -159.2(7) 2_665 .
C69 C70 C71 O14 -33.0(6) . .
C70 C70 C71 O14 -38.8(7) 2_665 .
O14 C70 C71 O14 -99.6(11) 2_665 .
C71 C70 C71 O14 -38.8(7) 2_665 .
C69 C70 C71 C70 -105(4) 2_665 2_665
C68 C70 C71 C70 -120.4(10) 2_665 2_665
C69 C70 C71 C70 5.8(4) . 2_665
O14 C70 C71 C70 -60.9(10) 2_665 2_665
C71 C70 C71 C70 0.000(0) 2_665 2_665
