#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:28:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179531 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/00/4500052.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_4500052
loop_
_publ_author_name
'Tao Tu'
'Thierry Maris'
'James D. Wuest'
_publ_section_title
;
 Crystal Structures of Spiroborates Derived from
 [1,1'-Binaphthalene]-2,2'-diol (BINOL)
;
_journal_name_full               'Cryst. Growth & Design'
_journal_page_first              1541
_journal_page_last               1546
_journal_paper_doi               10.1021/cg7008013
_journal_volume                  8
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety
'2(C40 H24 B O4), 2(C14 H16 N), C2 H3 N, 3(H2 O)'
_chemical_formula_sum            'C110 H89 B2 N3 O11'
_chemical_formula_weight         1650.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.837(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.2276(3)
_cell_length_b                   15.6443(3)
_cell_length_c                   19.1539(3)
_cell_measurement_reflns_used    41255
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.75
_cell_measurement_theta_min      2.44
_cell_volume                     4318.55(14)
_computing_cell_refinement       'SMART (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            59036
_diffrn_reflns_theta_full        69.03
_diffrn_reflns_theta_max         69.03
_diffrn_reflns_theta_min         2.44
_diffrn_standards_decay_%        0.60
_diffrn_standards_number         452
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.9600
_exptl_absorpt_correction_T_min  0.9200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 'Flack H D (1983), XXXX Friedel Pairs'
_refine_ls_abs_structure_Flack   0.05(12)
_refine_ls_extinction_coef       0.00086(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         13980
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0881P)²+0.9650P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                13628
_reflns_number_total             13980
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw955
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4500052
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B -0.44542(16) -0.76797(17) -0.49881(13) 0.0271(5) Uani 1 1 d . . .
O1 O -0.38252(10) -0.84137(10) -0.47412(8) 0.0283(3) Uani 1 1 d . . .
O2 O -0.41590(9) -0.71272(10) -0.54981(8) 0.0264(3) Uani 1 1 d . . .
O3 O -0.53504(10) -0.80933(10) -0.53294(8) 0.0277(3) Uani 1 1 d . . .
O4 O -0.44421(9) -0.70793(10) -0.43983(8) 0.0271(3) Uani 1 1 d . . .
C10 C -0.28986(14) -0.82949(14) -0.46152(11) 0.0269(4) Uani 1 1 d . . .
C11 C -0.25647(14) -0.81302(14) -0.51961(11) 0.0254(4) Uani 1 1 d . . .
C12 C -0.15882(14) -0.79881(14) -0.50270(11) 0.0266(4) Uani 1 1 d . . .
C13 C -0.11900(15) -0.77150(15) -0.55680(12) 0.0288(5) Uani 1 1 d . . .
H13 H -0.1579 -0.7639 -0.6063 0.035 Uiso 1 1 calc R . .
C14 C -0.02610(15) -0.75607(16) -0.53897(12) 0.0319(5) Uani 1 1 d . . .
H14 H -0.0014 -0.7370 -0.5759 0.038 Uiso 1 1 calc R . .
C15 C 0.03344(15) -0.76828(17) -0.46609(13) 0.0352(5) Uani 1 1 d . . .
H15 H 0.0982 -0.7586 -0.4542 0.042 Uiso 1 1 calc R . .
C16 C -0.00231(15) -0.79399(16) -0.41287(12) 0.0333(5) Uani 1 1 d . . .
H16 H 0.0382 -0.8028 -0.3640 0.040 Uiso 1 1 calc R . .
C17 C -0.09877(15) -0.80789(15) -0.42898(12) 0.0303(5) Uani 1 1 d . . .
C18 C -0.13695(15) -0.82837(16) -0.37251(12) 0.0329(5) Uani 1 1 d . . .
H18 H -0.0970 -0.8355 -0.3232 0.040 Uiso 1 1 calc R . .
C19 C -0.23020(16) -0.83795(16) -0.38812(12) 0.0314(5) Uani 1 1 d . . .
H19 H -0.2551 -0.8503 -0.3497 0.038 Uiso 1 1 calc R . .
C20 C -0.40103(14) -0.75496(15) -0.60778(11) 0.0255(4) Uani 1 1 d . . .
C21 C -0.32414(14) -0.80617(15) -0.59609(11) 0.0261(4) Uani 1 1 d . . .
C22 C -0.31469(14) -0.85438(15) -0.65691(11) 0.0276(4) Uani 1 1 d . . .
C23 C -0.24306(15) -0.91421(16) -0.64968(12) 0.0318(5) Uani 1 1 d . . .
H23 H -0.1987 -0.9235 -0.6024 0.038 Uiso 1 1 calc R . .
C24 C -0.23537(16) -0.95934(17) -0.70853(13) 0.0360(5) Uani 1 1 d . . .
H24 H -0.1864 -0.9994 -0.7018 0.043 Uiso 1 1 calc R . .
C25 C -0.30019(16) -0.94634(17) -0.77925(12) 0.0355(5) Uani 1 1 d . . .
H25 H -0.2940 -0.9765 -0.8205 0.043 Uiso 1 1 calc R . .
C26 C -0.37161(15) -0.89051(17) -0.78840(12) 0.0340(5) Uani 1 1 d . . .
H26 H -0.4154 -0.8828 -0.8362 0.041 Uiso 1 1 calc R . .
C27 C -0.38225(15) -0.84365(16) -0.72845(12) 0.0299(5) Uani 1 1 d . . .
C28 C -0.45762(14) -0.78768(16) -0.73702(11) 0.0304(5) Uani 1 1 d . . .
H28 H -0.5024 -0.7802 -0.7844 0.036 Uiso 1 1 calc R . .
C29 C -0.46713(14) -0.74421(15) -0.67816(12) 0.0281(4) Uani 1 1 d . . .
H29 H -0.5183 -0.7068 -0.6846 0.034 Uiso 1 1 calc R . .
C30 C -0.61327(14) -0.76155(15) -0.54602(11) 0.0267(4) Uani 1 1 d . . .
C31 C -0.63961(14) -0.72902(14) -0.48861(11) 0.0259(4) Uani 1 1 d . . .
C32 C -0.72142(14) -0.67656(15) -0.50624(12) 0.0279(4) Uani 1 1 d . . .
C33 C -0.74980(15) -0.63301(15) -0.45165(12) 0.0301(5) Uani 1 1 d . . .
H33 H -0.7133 -0.6378 -0.4012 0.036 Uiso 1 1 calc R . .
C34 C -0.82891(16) -0.58438(17) -0.47095(14) 0.0362(5) Uani 1 1 d . . .
H34 H -0.8469 -0.5567 -0.4335 0.043 Uiso 1 1 calc R . .
C35 C -0.88382(16) -0.57478(18) -0.54513(15) 0.0409(6) Uani 1 1 d . . .
H35 H -0.9385 -0.5409 -0.5578 0.049 Uiso 1 1 calc R . .
C36 C -0.85819(16) -0.61435(18) -0.59874(14) 0.0378(5) Uani 1 1 d . . .
H36 H -0.8952 -0.6073 -0.6489 0.045 Uiso 1 1 calc R . .
C37 C -0.77726(15) -0.66605(16) -0.58132(12) 0.0306(5) Uani 1 1 d . . .
C38 C -0.75061(15) -0.70657(17) -0.63737(12) 0.0334(5) Uani 1 1 d . . .
H38 H -0.7892 -0.7020 -0.6873 0.040 Uiso 1 1 calc R . .
C39 C -0.67025(15) -0.75195(16) -0.62052(12) 0.0315(5) Uani 1 1 d . . .
H39 H -0.6522 -0.7773 -0.6588 0.038 Uiso 1 1 calc R . .
C40 C -0.48583(14) -0.73340(14) -0.38995(11) 0.0266(4) Uani 1 1 d . . .
C41 C -0.58043(14) -0.74685(14) -0.41100(11) 0.0261(4) Uani 1 1 d . . .
C42 C -0.61835(14) -0.78033(15) -0.35658(12) 0.0285(5) Uani 1 1 d . . .
C43 C -0.71068(15) -0.81192(16) -0.37583(12) 0.0309(5) Uani 1 1 d . . .
H43 H -0.7487 -0.8121 -0.4261 0.037 Uiso 1 1 calc R . .
C44 C -0.74564(16) -0.84202(17) -0.32305(14) 0.0361(5) Uani 1 1 d . . .
H44 H -0.8071 -0.8638 -0.3372 0.043 Uiso 1 1 calc R . .
C45 C -0.69138(18) -0.84095(19) -0.24813(14) 0.0422(6) Uani 1 1 d . . .
H45 H -0.7175 -0.8583 -0.2116 0.051 Uiso 1 1 calc R . .
C46 C -0.60116(17) -0.81500(18) -0.22804(13) 0.0384(5) Uani 1 1 d . . .
H46 H -0.5643 -0.8165 -0.1775 0.046 Uiso 1 1 calc R . .
C47 C -0.56108(16) -0.78557(16) -0.28153(12) 0.0325(5) Uani 1 1 d . . .
C48 C -0.46587(16) -0.76508(17) -0.26255(12) 0.0335(5) Uani 1 1 d . . .
H48 H -0.4275 -0.7673 -0.2124 0.040 Uiso 1 1 calc R . .
C49 C -0.42866(15) -0.74215(16) -0.31562(12) 0.0309(5) Uani 1 1 d . . .
H49 H -0.3639 -0.7320 -0.3026 0.037 Uiso 1 1 calc R . .
B2 B -0.08303(17) -0.52149(19) -0.99157(13) 0.0326(5) Uani 1 1 d . . .
O5 O -0.10518(11) -0.45427(11) -0.94739(8) 0.0334(4) Uani 1 1 d . . .
O6 O -0.14213(10) -0.59728(11) -0.99800(8) 0.0326(3) Uani 1 1 d . . .
O7 O -0.09549(10) -0.47819(11) -1.06266(8) 0.0320(3) Uani 1 1 d . . .
O8 O 0.01062(11) -0.55816(12) -0.95964(8) 0.0343(4) Uani 1 1 d . . .
C50 C -0.12074(15) -0.47737(17) -0.88369(12) 0.0317(5) Uani 1 1 d . . .
C51 C -0.19754(14) -0.52476(16) -0.88478(12) 0.0295(5) Uani 1 1 d . . .
C52 C -0.20729(15) -0.55138(15) -0.81563(12) 0.0298(5) Uani 1 1 d . . .
C53 C -0.27653(15) -0.60904(16) -0.81031(13) 0.0327(5) Uani 1 1 d . . .
H53 H -0.3188 -0.6322 -0.8542 0.039 Uiso 1 1 calc R . .
C54 C -0.28397(16) -0.63215(17) -0.74379(14) 0.0361(5) Uani 1 1 d . . .
H54 H -0.3311 -0.6711 -0.7421 0.043 Uiso 1 1 calc R . .
C55 C -0.22267(16) -0.59898(17) -0.67744(13) 0.0365(5) Uani 1 1 d . . .
H55 H -0.2300 -0.6136 -0.6315 0.044 Uiso 1 1 calc R . .
C56 C -0.15271(16) -0.54565(17) -0.67997(12) 0.0358(5) Uani 1 1 d . . .
H56 H -0.1103 -0.5245 -0.6353 0.043 Uiso 1 1 calc R . .
C57 C -0.14224(15) -0.52130(16) -0.74829(12) 0.0317(5) Uani 1 1 d . . .
C58 C -0.06783(15) -0.46871(18) -0.75097(12) 0.0353(5) Uani 1 1 d . . .
H58 H -0.0252 -0.4475 -0.7064 0.042 Uiso 1 1 calc R . .
C59 C -0.05656(16) -0.44810(18) -0.81675(13) 0.0365(5) Uani 1 1 d . . .
H59 H -0.0054 -0.4139 -0.8176 0.044 Uiso 1 1 calc R . .
C60 C -0.23491(15) -0.58560(15) -1.01053(12) 0.0304(5) Uani 1 1 d . . .
C61 C -0.26647(15) -0.54934(15) -0.95717(11) 0.0290(5) Uani 1 1 d . . .
C62 C -0.36413(15) -0.53330(15) -0.97536(12) 0.0293(5) Uani 1 1 d . . .
C63 C -0.40299(15) -0.48526(16) -0.92923(12) 0.0312(5) Uani 1 1 d . . .
H63 H -0.3636 -0.4656 -0.8827 0.037 Uiso 1 1 calc R . .
C64 C -0.49541(15) -0.46684(17) -0.95033(12) 0.0334(5) Uani 1 1 d . . .
H64 H -0.5190 -0.4340 -0.9186 0.040 Uiso 1 1 calc R . .
C65 C -0.55652(15) -0.49575(17) -1.01852(12) 0.0345(5) Uani 1 1 d . . .
H65 H -0.6208 -0.4827 -1.0327 0.041 Uiso 1 1 calc R . .
C66 C -0.52205(15) -0.54280(17) -1.06387(12) 0.0331(5) Uani 1 1 d . . .
H66 H -0.5633 -0.5633 -1.1093 0.040 Uiso 1 1 calc R . .
C67 C -0.42615(15) -0.56164(16) -1.04456(12) 0.0313(5) Uani 1 1 d . . .
C68 C -0.38989(16) -0.60421(16) -1.09473(12) 0.0327(5) Uani 1 1 d . . .
H68 H -0.4309 -0.6258 -1.1398 0.039 Uiso 1 1 calc R . .
C69 C -0.29671(16) -0.61428(16) -1.07861(12) 0.0328(5) Uani 1 1 d . . .
H69 H -0.2730 -0.6408 -1.1134 0.039 Uiso 1 1 calc R . .
C70 C -0.06047(14) -0.51837(16) -1.11100(11) 0.0300(5) Uani 1 1 d . . .
C71 C 0.03427(14) -0.52543(15) -1.09635(11) 0.0284(5) Uani 1 1 d . . .
C72 C 0.06747(15) -0.57126(15) -1.14811(12) 0.0294(5) Uani 1 1 d . . .
C73 C 0.16239(15) -0.59208(16) -1.13373(12) 0.0319(5) Uani 1 1 d . . .
H73 H 0.2068 -0.5737 -1.0889 0.038 Uiso 1 1 calc R . .
C74 C 0.19151(16) -0.63805(17) -1.18293(14) 0.0362(5) Uani 1 1 d . . .
H74 H 0.2552 -0.6528 -1.1710 0.043 Uiso 1 1 calc R . .
C75 C 0.12820(18) -0.66365(18) -1.25100(14) 0.0409(6) Uani 1 1 d . . .
H75 H 0.1492 -0.6936 -1.2858 0.049 Uiso 1 1 calc R . .
C76 C 0.03608(17) -0.64495(18) -1.26667(14) 0.0399(6) Uani 1 1 d . . .
H76 H -0.0067 -0.6619 -1.3128 0.048 Uiso 1 1 calc R . .
C77 C 0.00327(16) -0.60094(16) -1.21574(12) 0.0340(5) Uani 1 1 d . . .
C78 C -0.09317(16) -0.58692(17) -1.22970(13) 0.0362(5) Uani 1 1 d . . .
H78 H -0.1364 -0.6045 -1.2754 0.043 Uiso 1 1 calc R . .
C79 C -0.12440(15) -0.54846(17) -1.17815(12) 0.0334(5) Uani 1 1 d . . .
H79 H -0.1892 -0.5418 -1.1873 0.040 Uiso 1 1 calc R . .
C80 C 0.08367(14) -0.50886(16) -0.96097(12) 0.0306(5) Uani 1 1 d . . .
C81 C 0.09758(14) -0.48875(16) -1.02686(11) 0.0293(5) Uani 1 1 d . . .
C82 C 0.16974(14) -0.42912(16) -1.02581(11) 0.0296(5) Uani 1 1 d . . .
C83 C 0.17814(15) -0.39165(16) -1.09077(12) 0.0315(5) Uani 1 1 d . . .
H83 H 0.1376 -0.4095 -1.1374 0.038 Uiso 1 1 calc R . .
C84 C 0.24343(15) -0.33023(17) -1.08779(13) 0.0348(5) Uani 1 1 d . . .
H84 H 0.2462 -0.3053 -1.1322 0.042 Uiso 1 1 calc R . .
C85 C 0.30629(16) -0.30361(17) -1.01993(13) 0.0372(5) Uani 1 1 d . . .
H85 H 0.3522 -0.2619 -1.0184 0.045 Uiso 1 1 calc R . .
C86 C 0.30041(15) -0.33870(17) -0.95611(13) 0.0365(5) Uani 1 1 d . . .
H86 H 0.3433 -0.3212 -0.9103 0.044 Uiso 1 1 calc R . .
C87 C 0.23236(15) -0.40022(16) -0.95657(12) 0.0324(5) Uani 1 1 d . . .
C88 C 0.21954(15) -0.42993(17) -0.89046(12) 0.0353(5) Uani 1 1 d . . .
H88 H 0.2625 -0.4139 -0.8441 0.042 Uiso 1 1 calc R . .
C89 C 0.14648(16) -0.48100(17) -0.89285(12) 0.0354(5) Uani 1 1 d . . .
H89 H 0.1374 -0.4983 -0.8481 0.042 Uiso 1 1 calc R . .
C90 C -0.56999(15) 0.02521(16) -0.43688(12) 0.0313(5) Uani 1 1 d . . .
H90A H -0.6325 0.0364 -0.4335 0.038 Uiso 1 1 calc R . .
H90B H -0.5467 0.0790 -0.4517 0.038 Uiso 1 1 calc R . .
N90 N -0.57690(12) -0.04193(13) -0.49440(9) 0.0277(4) Uani 1 1 d . . .
H90C H -0.5905 -0.0935 -0.4773 0.033 Uiso 1 1 calc R . .
H90D H -0.5201 -0.0472 -0.5014 0.033 Uiso 1 1 calc R . .
C91 C -0.50599(15) -0.00207(15) -0.36253(12) 0.0306(5) Uani 1 1 d . . .
C92 C -0.41217(16) -0.01593(19) -0.35064(12) 0.0380(5) Uani 1 1 d . . .
H92 H -0.3872 -0.0079 -0.3896 0.046 Uiso 1 1 calc R . .
C93 C -0.35514(17) -0.0416(2) -0.28161(14) 0.0429(6) Uani 1 1 d . . .
H93 H -0.2911 -0.0515 -0.2736 0.052 Uiso 1 1 calc R . .
C94 C -0.39068(18) -0.05290(19) -0.22461(13) 0.0424(6) Uani 1 1 d . . .
H94 H -0.3512 -0.0704 -0.1774 0.051 Uiso 1 1 calc R . .
C95 C -0.48386(18) -0.03868(18) -0.23629(13) 0.0408(6) Uani 1 1 d . . .
H95 H -0.5085 -0.0465 -0.1971 0.049 Uiso 1 1 calc R . .
C96 C -0.54129(16) -0.01313(17) -0.30485(12) 0.0351(5) Uani 1 1 d . . .
H96 H -0.6053 -0.0031 -0.3125 0.042 Uiso 1 1 calc R . .
C97 C -0.64919(15) -0.02311(16) -0.56749(11) 0.0306(5) Uani 1 1 d . . .
H97A H -0.6499 -0.0700 -0.6024 0.037 Uiso 1 1 calc R . .
H97B H -0.6325 0.0303 -0.5879 0.037 Uiso 1 1 calc R . .
C98 C -0.74500(14) -0.01378(16) -0.56083(11) 0.0279(4) Uani 1 1 d . . .
C99 C -0.78640(16) 0.06587(16) -0.56771(13) 0.0334(5) Uani 1 1 d . . .
H99 H -0.7549 0.1144 -0.5777 0.040 Uiso 1 1 calc R . .
C100 C -0.87315(16) 0.07542(18) -0.56014(13) 0.0378(5) Uani 1 1 d . . .
H100 H -0.9008 0.1304 -0.5647 0.045 Uiso 1 1 calc R . .
C101 C -0.91959(16) 0.00526(19) -0.54605(13) 0.0397(6) Uani 1 1 d . . .
H101 H -0.9791 0.0119 -0.5408 0.048 Uiso 1 1 calc R . .
C102 C -0.87930(17) -0.07496(19) -0.53961(14) 0.0422(6) Uani 1 1 d . . .
H102 H -0.9113 -0.1233 -0.5300 0.051 Uiso 1 1 calc R . .
C103 C -0.79236(16) -0.08492(17) -0.54715(13) 0.0361(5) Uani 1 1 d . . .
H103 H -0.7650 -0.1401 -0.5430 0.043 Uiso 1 1 calc R . .
C110 C -0.13226(18) -0.24099(19) -0.12756(14) 0.0428(6) Uani 1 1 d . . .
H11A H -0.1274 -0.1787 -0.1180 0.051 Uiso 1 1 calc R . .
H11B H -0.1982 -0.2546 -0.1539 0.051 Uiso 1 1 calc R . .
N110 N -0.10137(14) -0.28793(15) -0.05544(11) 0.0383(5) Uani 1 1 d . . .
H11C H -0.1177 -0.3445 -0.0640 0.046 Uiso 1 1 calc R . .
H11D H -0.0377 -0.2854 -0.0364 0.046 Uiso 1 1 calc R . .
C111 C -0.07459(17) -0.26449(18) -0.17580(13) 0.0375(5) Uani 1 1 d . . .
C112 C -0.09175(17) -0.34049(18) -0.21528(13) 0.0386(5) Uani 1 1 d . . .
H112 H -0.1403 -0.3769 -0.2123 0.046 Uiso 1 1 calc R . .
C113 C -0.03896(19) -0.36375(18) -0.25896(13) 0.0416(6) Uani 1 1 d . . .
H113 H -0.0503 -0.4165 -0.2849 0.050 Uiso 1 1 calc R . .
C114 C 0.03057(19) -0.30992(19) -0.26488(13) 0.0433(6) Uani 1 1 d . . .
H114 H 0.0665 -0.3254 -0.2953 0.052 Uiso 1 1 calc R . .
C115 C 0.04748(18) -0.2335(2) -0.22631(14) 0.0452(6) Uani 1 1 d . . .
H115 H 0.0948 -0.1964 -0.2307 0.054 Uiso 1 1 calc R . .
C116 C -0.00426(18) -0.21069(19) -0.18108(14) 0.0426(6) Uani 1 1 d . . .
H116 H 0.0084 -0.1587 -0.1540 0.051 Uiso 1 1 calc R . .
C117 C -0.14122(17) -0.25413(18) 0.00086(14) 0.0401(5) Uani 1 1 d . . .
H11E H -0.1181 -0.1953 0.0144 0.048 Uiso 1 1 calc R . .
H11F H -0.1191 -0.2899 0.0458 0.048 Uiso 1 1 calc R . .
C118 C -0.24573(17) -0.25295(18) -0.02561(13) 0.0383(5) Uani 1 1 d . . .
C119 C -0.29623(18) -0.32850(19) -0.03091(15) 0.0453(6) Uani 1 1 d . . .
H119 H -0.2647 -0.3817 -0.0204 0.054 Uiso 1 1 calc R . .
C120 C -0.39140(19) -0.3262(2) -0.05130(15) 0.0491(7) Uani 1 1 d . . .
H120 H -0.4251 -0.3781 -0.0551 0.059 Uiso 1 1 calc R . .
C121 C -0.43850(18) -0.2496(2) -0.06626(13) 0.0457(6) Uani 1 1 d . . .
H121 H -0.5041 -0.2483 -0.0787 0.055 Uiso 1 1 calc R . .
C122 C -0.38886(19) -0.1740(2) -0.06288(14) 0.0457(6) Uani 1 1 d . . .
H122 H -0.4206 -0.1209 -0.0740 0.055 Uiso 1 1 calc R . .
C123 C -0.29331(18) -0.17668(18) -0.04334(13) 0.0412(6) Uani 1 1 d . . .
H123 H -0.2598 -0.1252 -0.0421 0.049 Uiso 1 1 calc R . .
N130 N -0.3206(2) -0.4035(3) -0.2270(2) 0.0959(13) Uani 1 1 d . . .
C131 C -0.3824(3) -0.4475(3) -0.24909(19) 0.0620(9) Uani 1 1 d . . .
C132 C -0.4618(3) -0.5035(3) -0.27779(17) 0.0676(10) Uani 1 1 d . . .
H13A H -0.4953 -0.4882 -0.3291 0.101 Uiso 1 1 calc R . .
H13B H -0.5031 -0.4973 -0.2481 0.101 Uiso 1 1 calc R . .
H13C H -0.4405 -0.5629 -0.2755 0.101 Uiso 1 1 calc R . .
O9 O -0.42521(11) -0.00166(12) -0.53874(10) 0.0364(4) Uani 1 1 d D . .
H9A H -0.3721(15) -0.028(2) -0.537(2) 0.071(11) Uiso 1 1 d D . .
H9B H -0.409(3) 0.0507(12) -0.520(2) 0.082(13) Uiso 1 1 d D . .
O10 O -0.07892(14) -0.75321(15) -0.02457(13) 0.0587(5) Uani 1 1 d D . .
H10A H -0.072(3) -0.775(2) 0.0209(10) 0.090 Uiso 1 1 d D . .
H10B H -0.098(3) -0.6984(9) -0.0231(19) 0.090 Uiso 1 1 d D . .
O20 O -0.0746(15) -0.7810(16) -0.1614(11) 0.071(9) Uiso 0.50 1 d PD A 1
H20A H -0.0249 -0.7512 -0.1314 0.070 Uiso 0.50 1 d PRD A 1
H20B H -0.1024 -0.8005 -0.1302 0.070 Uiso 0.50 1 d PRD A 1
O21 O -0.1676(16) -0.7687(15) -0.1871(11) 0.071(9) Uiso 0.50 1 d PD B 2
H21A H -0.2303 -0.7594 -0.2087 0.070 Uiso 0.50 1 d PRD B 2
H21B H -0.1455 -0.7712 -0.2227 0.070 Uiso 0.50 1 d PRD B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O3 B1 O4 114.00(17) y
O3 B1 O1 102.44(18) y
O4 B1 O1 114.05(17) y
O3 B1 O2 113.75(17) y
O4 B1 O2 101.76(18) y
O1 B1 O2 111.29(16) y
C10 O1 B1 118.61(17) y
C20 O2 B1 114.69(17) y
C30 O3 B1 118.40(18) y
C40 O4 B1 117.35(17) y
O1 C10 C11 120.56(18) y
O1 C10 C19 117.33(18) y
C11 C10 C19 122.06(19) y
C10 C11 C12 117.98(18) y
C10 C11 C21 118.86(18) y
C12 C11 C21 123.07(17) y
C17 C12 C13 117.68(19) y
C17 C12 C11 119.82(18) y
C13 C12 C11 122.43(19) y
C14 C13 C12 121.4(2) y
C14 C13 H13 119.3 ?
C12 C13 H13 119.3 ?
C13 C14 C15 120.4(2) y
C13 C14 H14 119.8 ?
C15 C14 H14 119.8 ?
C16 C15 C14 119.74(19) y
C16 C15 H15 120.1 ?
C14 C15 H15 120.1 ?
C15 C16 C17 121.3(2) y
C15 C16 H16 119.4 ?
C17 C16 H16 119.4 ?
C16 C17 C12 119.4(2) y
C16 C17 C18 121.3(2) y
C12 C17 C18 119.29(19) y
C19 C18 C17 120.8(2) y
C19 C18 H18 119.6 ?
C17 C18 H18 119.6 ?
C18 C19 C10 119.9(2) y
C18 C19 H19 120.1 ?
C10 C19 H19 120.1 ?
O2 C20 C21 120.18(18) y
O2 C20 C29 117.61(18) y
C21 C20 C29 122.21(19) y
C20 C21 C22 118.52(19) y
C20 C21 C11 118.76(18) y
C22 C21 C11 122.63(19) y
C23 C22 C27 117.74(19) y
C23 C22 C21 123.16(19) y
C27 C22 C21 119.08(19) y
C24 C23 C22 122.1(2) y
C24 C23 H23 118.9 ?
C22 C23 H23 118.9 ?
C23 C24 C25 119.9(2) y
C23 C24 H24 120.1 ?
C25 C24 H24 120.1 ?
C26 C25 C24 119.9(2) y
C26 C25 H25 120 ?
C24 C25 H25 120 ?
C25 C26 C27 121.6(2) y
C25 C26 H26 119.2 ?
C27 C26 H26 119.2 ?
C28 C27 C26 122.0(2) y
C28 C27 C22 119.33(19) y
C26 C27 C22 118.7(2) y
C29 C28 C27 120.87(19) y
C29 C28 H28 119.6 ?
C27 C28 H28 119.6 ?
C28 C29 C20 119.9(2) y
C28 C29 H29 120.1 ?
C20 C29 H29 120.1 ?
O3 C30 C31 121.17(18) y
O3 C30 C39 117.29(18) y
C31 C30 C39 121.37(19) y
C30 C31 C32 118.34(19) y
C30 C31 C41 119.04(19) y
C32 C31 C41 122.58(18) y
C37 C32 C33 117.5(2) y
C37 C32 C31 119.51(19) y
C33 C32 C31 123.01(19) y
C34 C33 C32 121.0(2) y
C34 C33 H33 119.5 ?
C32 C33 H33 119.5 ?
C33 C34 C35 121.1(2) y
C33 C34 H34 119.5 ?
C35 C34 H34 119.5 ?
C36 C35 C34 119.5(2) y
C36 C35 H35 120.2 ?
C34 C35 H35 120.2 ?
C35 C36 C37 121.4(2) y
C35 C36 H36 119.3 ?
C37 C36 H36 119.3 ?
C38 C37 C36 121.1(2) y
C38 C37 C32 119.4(2) y
C36 C37 C32 119.5(2) y
C39 C38 C37 120.7(2) y
C39 C38 H38 119.7 ?
C37 C38 H38 119.7 ?
C38 C39 C30 120.3(2) y
C38 C39 H39 119.8 ?
C30 C39 H39 119.8 ?
O4 C40 C41 121.09(18) y
O4 C40 C49 117.28(18) y
C41 C40 C49 121.58(18) y
C40 C41 C42 117.87(18) y
C40 C41 C31 119.93(18) y
C42 C41 C31 122.18(18) y
C43 C42 C47 118.3(2) y
C43 C42 C41 122.12(19) y
C47 C42 C41 119.53(19) y
C44 C43 C42 121.0(2) y
C44 C43 H43 119.5 ?
C42 C43 H43 119.5 ?
C43 C44 C45 120.6(2) y
C43 C44 H44 119.7 ?
C45 C44 H44 119.7 ?
C46 C45 C44 119.9(2) y
C46 C45 H45 120.1 ?
C44 C45 H45 120.1 ?
C45 C46 C47 121.3(2) y
C45 C46 H46 119.4 ?
C47 C46 H46 119.4 ?
C48 C47 C42 119.35(19) y
C48 C47 C46 122.0(2) y
C42 C47 C46 118.6(2) y
C49 C48 C47 120.5(2) y
C49 C48 H48 119.8 ?
C47 C48 H48 119.8 ?
C48 C49 C40 120.48(19) y
C48 C49 H49 119.8 ?
C40 C49 H49 119.8 ?
O5 B2 O6 112.39(18) y
O5 B2 O8 114.49(19) y
O6 B2 O8 101.8(2) y
O5 B2 O7 102.7(2) y
O6 B2 O7 113.57(19) y
O8 B2 O7 112.34(17) y
C50 O5 B2 117.91(19) y
C60 O6 B2 118.51(19) y
C70 O7 B2 116.93(18) y
C80 O8 B2 117.30(19) y
O5 C50 C51 121.33(19) y
O5 C50 C59 117.1(2) y
C51 C50 C59 121.5(2) y
C50 C51 C52 118.7(2) y
C50 C51 C61 119.39(19) y
C52 C51 C61 121.9(2) y
C53 C52 C57 117.4(2) y
C53 C52 C51 123.4(2) y
C57 C52 C51 119.2(2) y
C54 C53 C52 121.6(2) y
C54 C53 H53 119.2 ?
C52 C53 H53 119.2 ?
C53 C54 C55 120.9(2) y
C53 C54 H54 119.5 ?
C55 C54 H54 119.5 ?
C56 C55 C54 119.3(2) y
C56 C55 H55 120.3 ?
C54 C55 H55 120.3 ?
C55 C56 C57 121.1(2) y
C55 C56 H56 119.4 ?
C57 C56 H56 119.4 ?
C58 C57 C56 121.3(2) y
C58 C57 C52 119.3(2) y
C56 C57 C52 119.5(2) y
C59 C58 C57 120.8(2) y
C59 C58 H58 119.6 ?
C57 C58 H58 119.6 ?
C58 C59 C50 120.3(2) y
C58 C59 H59 119.8 ?
C50 C59 H59 119.8 ?
O6 C60 C61 120.73(19) y
O6 C60 C69 117.56(19) y
C61 C60 C69 121.7(2) y
C60 C61 C62 118.17(19) y
C60 C61 C51 118.91(19) y
C62 C61 C51 122.85(19) y
C63 C62 C67 117.2(2) y
C63 C62 C61 123.1(2) y
C67 C62 C61 119.6(2) y
C64 C63 C62 121.5(2) y
C64 C63 H63 119.2 ?
C62 C63 H63 119.2 ?
C63 C64 C65 121.0(2) y
C63 C64 H64 119.5 ?
C65 C64 H64 119.5 ?
C66 C65 C64 119.2(2) y
C66 C65 H65 120.4 ?
C64 C65 H65 120.4 ?
C65 C66 C67 121.4(2) y
C65 C66 H66 119.3 ?
C67 C66 H66 119.3 ?
C66 C67 C68 121.0(2) y
C66 C67 C62 119.7(2) y
C68 C67 C62 119.3(2) y
C69 C68 C67 120.4(2) y
C69 C68 H68 119.8 ?
C67 C68 H68 119.8 ?
C68 C69 C60 120.5(2) y
C68 C69 H69 119.7 ?
C60 C69 H69 119.7 ?
O7 C70 C71 120.72(19) y
O7 C70 C79 117.68(18) y
C71 C70 C79 121.5(2) y
C70 C71 C72 118.37(19) y
C70 C71 C81 118.97(19) y
C72 C71 C81 122.62(18) y
C73 C72 C77 117.3(2) y
C73 C72 C71 122.8(2) y
C77 C72 C71 119.83(19) y
C74 C73 C72 121.5(2) y
C74 C73 H73 119.2 ?
C72 C73 H73 119.2 ?
C73 C74 C75 120.7(2) y
C73 C74 H74 119.6 ?
C75 C74 H74 119.6 ?
C76 C75 C74 119.3(2) y
C76 C75 H75 120.3 ?
C74 C75 H75 120.3 ?
C75 C76 C77 121.3(2) y
C75 C76 H76 119.3 ?
C77 C76 H76 119.3 ?
C76 C77 C78 121.3(2) y
C76 C77 C72 119.7(2) y
C78 C77 C72 119.0(2) y
C79 C78 C77 120.8(2) y
C79 C78 H78 119.6 ?
C77 C78 H78 119.6 ?
C78 C79 C70 120.3(2) y
C78 C79 H79 119.9 ?
C70 C79 H79 119.9 ?
O8 C80 C81 120.9(2) y
O8 C80 C89 118.09(19) y
C81 C80 C89 121.0(2) y
C80 C81 C82 118.5(2) y
C80 C81 C71 119.0(2) y
C82 C81 C71 122.42(18) y
C83 C82 C87 117.4(2) y
C83 C82 C81 122.79(19) y
C87 C82 C81 119.7(2) y
C84 C83 C82 121.5(2) y
C84 C83 H83 119.2 ?
C82 C83 H83 119.2 ?
C83 C84 C85 121.0(2) y
C83 C84 H84 119.5 ?
C85 C84 H84 119.5 ?
C86 C85 C84 119.0(2) y
C86 C85 H85 120.5 ?
C84 C85 H85 120.5 ?
C85 C86 C87 121.8(2) y
C85 C86 H86 119.1 ?
C87 C86 H86 119.1 ?
C86 C87 C88 122.0(2) y
C86 C87 C82 119.2(2) y
C88 C87 C82 118.7(2) y
C89 C88 C87 120.6(2) y
C89 C88 H88 119.7 ?
C87 C88 H88 119.7 ?
C88 C89 C80 121.0(2) y
C88 C89 H89 119.5 ?
C80 C89 H89 119.5 ?
N90 C90 C91 111.52(19) y
N90 C90 H90A 109.3 ?
C91 C90 H90A 109.3 ?
N90 C90 H90B 109.3 ?
C91 C90 H90B 109.3 ?
H90A C90 H90B 108 ?
C90 N90 C97 113.77(17) y
C90 N90 H90C 108.8 ?
C97 N90 H90C 108.8 ?
C90 N90 H90D 108.8 ?
C97 N90 H90D 108.8 ?
H90C N90 H90D 107.7 ?
C96 C91 C92 119.5(2) y
C96 C91 C90 119.36(19) y
C92 C91 C90 121.14(19) y
C93 C92 C91 119.7(2) y
C93 C92 H92 120.1 ?
C91 C92 H92 120.1 ?
C94 C93 C92 120.5(2) y
C94 C93 H93 119.7 ?
C92 C93 H93 119.7 ?
C93 C94 C95 119.8(2) y
C93 C94 H94 120.1 ?
C95 C94 H94 120.1 ?
C96 C95 C94 120.2(2) y
C96 C95 H95 119.9 ?
C94 C95 H95 119.9 ?
C95 C96 C91 120.3(2) y
C95 C96 H96 119.9 ?
C91 C96 H96 119.9 ?
N90 C97 C98 112.11(16) y
N90 C97 H97A 109.2 ?
C98 C97 H97A 109.2 ?
N90 C97 H97B 109.2 ?
C98 C97 H97B 109.2 ?
H97A C97 H97B 107.9 ?
C99 C98 C103 119.3(2) y
C99 C98 C97 120.1(2) y
C103 C98 C97 120.7(2) y
C100 C99 C98 120.6(2) y
C100 C99 H99 119.7 ?
C98 C99 H99 119.7 ?
C101 C100 C99 120.1(2) y
C101 C100 H100 119.9 ?
C99 C100 H100 119.9 ?
C100 C101 C102 119.9(2) y
C100 C101 H101 120.1 ?
C102 C101 H101 120.1 ?
C101 C102 C103 120.2(2) y
C101 C102 H102 119.9 ?
C103 C102 H102 119.9 ?
C102 C103 C98 119.9(2) y
C102 C103 H103 120 ?
C98 C103 H103 120 ?
N110 C110 C111 111.9(2) y
N110 C110 H11A 109.2 ?
C111 C110 H11A 109.2 ?
N110 C110 H11B 109.2 ?
C111 C110 H11B 109.2 ?
H11A C110 H11B 107.9 ?
C117 N110 C110 114.3(2) y
C117 N110 H11C 108.7 ?
C110 N110 H11C 108.7 ?
C117 N110 H11D 108.7 ?
C110 N110 H11D 108.7 ?
H11C N110 H11D 107.6 ?
C112 C111 C116 119.5(2) y
C112 C111 C110 119.8(2) y
C116 C111 C110 120.7(2) y
C113 C112 C111 120.7(2) y
C113 C112 H112 119.6 ?
C111 C112 H112 119.6 ?
C112 C113 C114 119.9(3) y
C112 C113 H113 120.1 ?
C114 C113 H113 120.1 ?
C115 C114 C113 119.7(2) y
C115 C114 H114 120.1 ?
C113 C114 H114 120.1 ?
C114 C115 C116 120.5(3) y
C114 C115 H115 119.7 ?
C116 C115 H115 119.7 ?
C111 C116 C115 119.6(3) y
C111 C116 H116 120.2 ?
C115 C116 H116 120.2 ?
N110 C117 C118 113.1(2) y
N110 C117 H11E 109 ?
C118 C117 H11E 109 ?
N110 C117 H11F 109 ?
C118 C117 H11F 109 ?
H11E C117 H11F 107.8 ?
C123 C118 C119 118.7(2) y
C123 C118 C117 120.5(2) y
C119 C118 C117 120.8(2) y
C120 C119 C118 120.3(3) y
C120 C119 H119 119.8 ?
C118 C119 H119 119.8 ?
C119 C120 C121 120.8(3) y
C119 C120 H120 119.6 ?
C121 C120 H120 119.6 ?
C120 C121 C122 119.4(2) y
C120 C121 H121 120.3 ?
C122 C121 H121 120.3 ?
C123 C122 C121 119.7(3) y
C123 C122 H122 120.1 ?
C121 C122 H122 120.1 ?
C118 C123 C122 121.1(3) y
C118 C123 H123 119.5 ?
C122 C123 H123 119.5 ?
N130 C131 C132 179.7(4) y
C131 C132 H13A 109.5 ?
C131 C132 H13B 109.5 ?
H13A C132 H13B 109.5 ?
C131 C132 H13C 109.5 ?
H13A C132 H13C 109.5 ?
H13B C132 H13C 109.5 ?
H9A O9 H9B 106(4) ?
H10A O10 H10B 105(3) ?
H20A O20 H20B 103.2 ?
H20A O20 H21B 140.3 ?
H20B O20 H21B 101.9 ?
H20B O21 H21A 146.2 ?
H20B O21 H21B 104.9 ?
H21A O21 H21B 105.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O3 1.460(3) y
B1 O4 1.465(3) y
B1 O1 1.472(3) y
B1 O2 1.479(3) y
O1 C10 1.365(3) y
O2 C20 1.372(2) y
O3 C30 1.359(3) y
O4 C40 1.365(2) y
C10 C11 1.389(3) y
C10 C19 1.412(3) y
C11 C12 1.433(3) y
C11 C21 1.498(3) y
C12 C17 1.420(3) y
C12 C13 1.425(3) y
C13 C14 1.365(3) y
C13 H13 0.95 ?
C14 C15 1.411(3) y
C14 H14 0.95 ?
C15 C16 1.362(3) y
C15 H15 0.95 ?
C16 C17 1.417(3) y
C16 H16 0.95 ?
C17 C18 1.420(3) y
C18 C19 1.362(3) y
C18 H18 0.95 ?
C19 H19 0.95 ?
C20 C21 1.376(3) y
C20 C29 1.408(3) y
C21 C22 1.434(3) y
C22 C23 1.410(3) y
C22 C27 1.433(3) y
C23 C24 1.367(3) y
C23 H23 0.95 ?
C24 C25 1.410(3) y
C24 H24 0.95 ?
C25 C26 1.361(4) y
C25 H25 0.95 ?
C26 C27 1.415(3) y
C26 H26 0.95 ?
C27 C28 1.410(3) y
C28 C29 1.364(3) y
C28 H28 0.95 ?
C29 H29 0.95 ?
C30 C31 1.383(3) y
C30 C39 1.418(3) y
C31 C32 1.438(3) y
C31 C41 1.495(3) y
C32 C37 1.424(3) y
C32 C33 1.427(3) y
C33 C34 1.371(3) y
C33 H33 0.95 ?
C34 C35 1.405(4) y
C34 H34 0.95 ?
C35 C36 1.360(4) y
C35 H35 0.95 ?
C36 C37 1.421(3) y
C36 H36 0.95 ?
C37 C38 1.414(3) y
C38 C39 1.360(3) y
C38 H38 0.95 ?
C39 H39 0.95 ?
C40 C41 1.381(3) y
C40 C49 1.415(3) y
C41 C42 1.443(3) y
C42 C43 1.422(3) y
C42 C47 1.423(3) y
C43 C44 1.369(3) y
C43 H43 0.95 ?
C44 C45 1.406(4) y
C44 H44 0.95 ?
C45 C46 1.363(4) y
C45 H45 0.95 ?
C46 C47 1.428(3) y
C46 H46 0.95 ?
C47 C48 1.413(3) y
C48 C49 1.362(3) y
C48 H48 0.95 ?
C49 H49 0.95 ?
B2 O5 1.456(3) y
B2 O6 1.470(3) y
B2 O8 1.474(3) y
B2 O7 1.477(3) y
O5 C50 1.365(3) y
O6 C60 1.367(3) y
O7 C70 1.362(3) y
O8 C80 1.361(3) y
C50 C51 1.379(3) y
C50 C59 1.414(3) y
C51 C52 1.441(3) y
C51 C61 1.494(3) y
C52 C53 1.416(3) y
C52 C57 1.429(3) y
C53 C54 1.364(3) y
C53 H53 0.95 ?
C54 C55 1.411(4) y
C54 H54 0.95 ?
C55 C56 1.366(4) y
C55 H55 0.95 ?
C56 C57 1.420(3) y
C56 H56 0.95 ?
C57 C58 1.415(3) y
C58 C59 1.364(3) y
C58 H58 0.95 ?
C59 H59 0.95 ?
C60 C61 1.384(3) y
C60 C69 1.412(3) y
C61 C62 1.436(3) y
C62 C63 1.426(3) y
C62 C67 1.427(3) y
C63 C64 1.364(3) y
C63 H63 0.95 ?
C64 C65 1.411(3) y
C64 H64 0.95 ?
C65 C66 1.366(3) y
C65 H65 0.95 ?
C66 C67 1.417(3) y
C66 H66 0.95 ?
C67 C68 1.419(3) y
C68 C69 1.360(3) y
C68 H68 0.95 ?
C69 H69 0.95 ?
C70 C71 1.382(3) y
C70 C79 1.420(3) y
C71 C72 1.441(3) y
C71 C81 1.484(3) y
C72 C73 1.419(3) y
C72 C77 1.425(3) y
C73 C74 1.368(3) y
C73 H73 0.95 ?
C74 C75 1.406(4) y
C74 H74 0.95 ?
C75 C76 1.368(4) y
C75 H75 0.95 ?
C76 C77 1.411(3) y
C76 H76 0.95 ?
C77 C78 1.422(3) y
C78 C79 1.366(3) y
C78 H78 0.95 ?
C79 H79 0.95 ?
C80 C81 1.382(3) y
C80 C89 1.415(3) y
C81 C82 1.437(3) y
C82 C83 1.418(3) y
C82 C87 1.434(3) y
C83 C84 1.370(3) y
C83 H83 0.95 ?
C84 C85 1.406(3) y
C84 H84 0.95 ?
C85 C86 1.369(4) y
C85 H85 0.95 ?
C86 C87 1.412(4) y
C86 H86 0.95 ?
C87 C88 1.420(3) y
C88 C89 1.358(4) y
C88 H88 0.95 ?
C89 H89 0.95 ?
C90 N90 1.501(3) y
C90 C91 1.504(3) y
C90 H90a 0.99 ?
C90 H90b 0.99 ?
N90 C97 1.504(3) y
N90 H90c 0.92 ?
N90 H90d 0.92 ?
C91 C96 1.387(3) y
C91 C92 1.389(3) y
C92 C93 1.386(3) y
C92 H92 0.95 ?
C93 C94 1.378(4) y
C93 H93 0.95 ?
C94 C95 1.381(4) y
C94 H94 0.95 ?
C95 C96 1.381(4) y
C95 H95 0.95 ?
C96 H96 0.95 ?
C97 C98 1.512(3) y
C97 H97a 0.99 ?
C97 H97b 0.99 ?
C98 C99 1.383(3) y
C98 C103 1.396(3) y
C99 C100 1.383(3) y
C99 H99 0.95 ?
C100 C101 1.379(4) y
C100 H100 0.95 ?
C101 C102 1.385(4) y
C101 H101 0.95 ?
C102 C103 1.386(3) y
C102 H102 0.95 ?
C103 H103 0.95 ?
C110 N110 1.500(3) y
C110 C111 1.511(3) y
C110 H11a 0.99 ?
C110 H11b 0.99 ?
N110 C117 1.494(3) y
N110 H11c 0.92 ?
N110 H11d 0.92 ?
C111 C112 1.388(4) y
C111 C116 1.391(4) y
C112 C113 1.383(4) y
C112 H112 0.95 ?
C113 C114 1.386(4) y
C113 H113 0.95 ?
C114 C115 1.385(4) y
C114 H114 0.95 ?
C115 C116 1.393(4) y
C115 H115 0.95 ?
C116 H116 0.95 ?
C117 C118 1.506(3) y
C117 H11e 0.99 ?
C117 H11f 0.99 ?
C118 C123 1.380(4) y
C118 C119 1.396(4) y
C119 C120 1.374(4) y
C119 H119 0.95 ?
C120 C121 1.379(4) y
C120 H120 0.95 ?
C121 C122 1.393(4) y
C121 H121 0.95 ?
C122 C123 1.381(4) y
C122 H122 0.95 ?
C123 H123 0.95 ?
N130 C131 1.132(6) y
C131 C132 1.450(6) y
C132 H13a 0.98 ?
C132 H13b 0.98 ?
C132 H13c 0.98 ?
O9 H9a 0.90(3) ?
O9 H9b 0.90(2) ?
O10 H10a 0.91(2) ?
O10 H10b 0.91(2) ?
O20 H20a 0.9161 ?
O20 H20b 0.8901 ?
O21 H21a 0.9205 ?
O21 H21b 0.8538 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N90 H90C O2 0.92 1.93 2.816(2) 161.1 2_454
N90 H90D O9 0.92 1.94 2.779(2) 150 .
N110 H11C O7 0.92 2.12 2.982(3) 156.3 1_556
N110 H11D O10 0.92 1.85 2.732(3) 159.2 2
O9 H9B O1 0.90(2) 1.89(2) 2.779(2) 174(4) 1_565
O10 H10B O6 0.91(2) 1.84(2) 2.730(3) 165(3) 1_556
O20 H20B O10 0.89 2.07 2.678(19) 124.3 .
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_publ_flag
O3 B1 O1 C10 158.84(16) y
O4 B1 O1 C10 -77.5(2) y
O2 B1 O1 C10 36.9(2) y
O3 B1 O2 C20 -63.6(2) y
O4 B1 O2 C20 173.32(15) y
O1 B1 O2 C20 51.5(2) y
O4 B1 O3 C30 40.4(3) y
O1 B1 O3 C30 164.12(15) y
O2 B1 O3 C30 -75.7(2) y
O3 B1 O4 C40 44.3(3) y
O1 B1 O4 C40 -72.9(2) y
O2 B1 O4 C40 167.18(16) y
B1 O1 C10 C11 -68.5(3) y
B1 O1 C10 C19 113.9(2) y
O1 C10 C11 C12 178.33(19) y
C19 C10 C11 C12 -4.2(3) y
O1 C10 C11 C21 1.6(3) y
C19 C10 C11 C21 179.1(2) y
C10 C11 C12 C17 4.5(3) y
C21 C11 C12 C17 -178.9(2) y
C10 C11 C12 C13 -172.4(2) y
C21 C11 C12 C13 4.2(3) y
C17 C12 C13 C14 1.2(3) y
C11 C12 C13 C14 178.1(2) y
C12 C13 C14 C15 1.1(4) y
C13 C14 C15 C16 -1.3(4) y
C14 C15 C16 C17 -0.7(4) y
C15 C16 C17 C12 3.0(4) y
C15 C16 C17 C18 -175.2(2) y
C13 C12 C17 C16 -3.2(3) y
C11 C12 C17 C16 179.8(2) y
C13 C12 C17 C18 175.0(2) y
C11 C12 C17 C18 -2.0(3) y
C16 C17 C18 C19 177.1(2) y
C12 C17 C18 C19 -1.1(4) y
C17 C18 C19 C10 1.5(4) y
O1 C10 C19 C18 178.8(2) y
C11 C10 C19 C18 1.2(4) y
B1 O2 C20 C21 -72.7(2) y
B1 O2 C20 C29 106.8(2) y
O2 C20 C21 C22 175.26(18) y
C29 C20 C21 C22 -4.2(3) y
O2 C20 C21 C11 -1.4(3) y
C29 C20 C21 C11 179.09(19) y
C10 C11 C21 C20 48.7(3) y
C12 C11 C21 C20 -127.8(2) y
C10 C11 C21 C22 -127.8(2) y
C12 C11 C21 C22 55.7(3) y
C20 C21 C22 C23 -174.4(2) y
C11 C21 C22 C23 2.1(3) y
C20 C21 C22 C27 3.8(3) y
C11 C21 C22 C27 -179.63(19) y
C27 C22 C23 C24 1.9(3) y
C21 C22 C23 C24 -179.9(2) y
C22 C23 C24 C25 0.3(4) y
C23 C24 C25 C26 -1.7(4) y
C24 C25 C26 C27 0.8(4) y
C25 C26 C27 C28 -178.0(2) y
C25 C26 C27 C22 1.3(3) y
C23 C22 C27 C28 176.7(2) y
C21 C22 C27 C28 -1.6(3) y
C23 C22 C27 C26 -2.6(3) y
C21 C22 C27 C26 179.0(2) y
C26 C27 C28 C29 179.0(2) y
C22 C27 C28 C29 -0.4(3) y
C27 C28 C29 C20 0.1(3) y
O2 C20 C29 C28 -177.20(19) y
C21 C20 C29 C28 2.3(3) y
B1 O3 C30 C31 -66.8(3) y
B1 O3 C30 C39 117.8(2) y
O3 C30 C31 C32 177.91(19) y
C39 C30 C31 C32 -6.9(3) y
O3 C30 C31 C41 0.2(3) y
C39 C30 C31 C41 175.3(2) y
C30 C31 C32 C37 5.7(3) y
C41 C31 C32 C37 -176.63(19) y
C30 C31 C32 C33 -173.7(2) y
C41 C31 C32 C33 3.9(3) y
C37 C32 C33 C34 1.3(3) y
C31 C32 C33 C34 -179.3(2) y
C32 C33 C34 C35 -1.0(4) y
C33 C34 C35 C36 0.0(4) y
C34 C35 C36 C37 0.6(4) y
C35 C36 C37 C38 -179.6(2) y
C35 C36 C37 C32 -0.3(4) y
C33 C32 C37 C38 178.6(2) y
C31 C32 C37 C38 -0.8(3) y
C33 C32 C37 C36 -0.7(3) y
C31 C32 C37 C36 179.9(2) y
C36 C37 C38 C39 176.2(2) y
C32 C37 C38 C39 -3.1(3) y
C37 C38 C39 C30 2.0(3) y
O3 C30 C39 C38 178.5(2) y
C31 C30 C39 C38 3.2(3) y
B1 O4 C40 C41 -65.8(3) y
B1 O4 C40 C49 116.6(2) y
O4 C40 C41 C42 175.1(2) y
C49 C40 C41 C42 -7.4(3) y
O4 C40 C41 C31 -3.3(3) y
C49 C40 C41 C31 174.2(2) y
C30 C31 C41 C40 49.0(3) y
C32 C31 C41 C40 -128.6(2) y
C30 C31 C41 C42 -129.3(2) y
C32 C31 C41 C42 53.1(3) y
C40 C41 C42 C43 -167.5(2) y
C31 C41 C42 C43 10.8(3) y
C40 C41 C42 C47 9.8(3) y
C31 C41 C42 C47 -171.9(2) y
C47 C42 C43 C44 3.8(3) y
C41 C42 C43 C44 -178.9(2) y
C42 C43 C44 C45 1.2(4) y
C43 C44 C45 C46 -4.3(4) y
C44 C45 C46 C47 2.4(4) y
C43 C42 C47 C48 171.8(2) y
C41 C42 C47 C48 -5.6(3) y
C43 C42 C47 C46 -5.6(3) y
C41 C42 C47 C46 177.0(2) y
C45 C46 C47 C48 -174.7(3) y
C45 C46 C47 C42 2.6(4) y
C42 C47 C48 C49 -1.3(4) y
C46 C47 C48 C49 176.0(2) y
C47 C48 C49 C40 3.9(4) y
O4 C40 C49 C48 178.2(2) y
C41 C40 C49 C48 0.6(4) y
O6 B2 O5 C50 43.2(3) y
O8 B2 O5 C50 -72.3(3) y
O7 B2 O5 C50 165.62(17) y
O5 B2 O6 C60 42.8(3) y
O8 B2 O6 C60 165.74(17) y
O7 B2 O6 C60 -73.3(2) y
O5 B2 O7 C70 165.97(16) y
O6 B2 O7 C70 -72.4(2) y
O8 B2 O7 C70 42.5(3) y
O5 B2 O8 C80 -72.4(2) y
O6 B2 O8 C80 166.07(17) y
O7 B2 O8 C80 44.2(3) y
B2 O5 C50 C51 -67.7(3) y
B2 O5 C50 C59 114.4(2) y
O5 C50 C51 C52 176.4(2) y
C59 C50 C51 C52 -5.8(3) y
O5 C50 C51 C61 -1.7(3) y
C59 C50 C51 C61 176.1(2) y
C50 C51 C52 C53 -171.6(2) y
C61 C51 C52 C53 6.4(3) y
C50 C51 C52 C57 5.9(3) y
C61 C51 C52 C57 -176.1(2) y
C57 C52 C53 C54 3.0(3) y
C51 C52 C53 C54 -179.4(2) y
C52 C53 C54 C55 0.2(4) y
C53 C54 C55 C56 -2.6(4) y
C54 C55 C56 C57 1.7(4) y
C55 C56 C57 C58 -177.6(2) y
C55 C56 C57 C52 1.5(4) y
C53 C52 C57 C58 175.3(2) y
C51 C52 C57 C58 -2.4(3) y
C53 C52 C57 C56 -3.8(3) y
C51 C52 C57 C56 178.5(2) y
C56 C57 C58 C59 177.7(2) y
C52 C57 C58 C59 -1.4(4) y
C57 C58 C59 C50 1.6(4) y
O5 C50 C59 C58 180.0(2) y
C51 C50 C59 C58 2.1(4) y
B2 O6 C60 C61 -67.7(3) y
B2 O6 C60 C69 114.3(2) y
O6 C60 C61 C62 175.8(2) y
C69 C60 C61 C62 -6.2(3) y
O6 C60 C61 C51 -1.3(3) y
C69 C60 C61 C51 176.7(2) y
C50 C51 C61 C60 49.0(3) y
C52 C51 C61 C60 -129.1(2) y
C50 C51 C61 C62 -128.0(2) y
C52 C51 C61 C62 54.0(3) y
C60 C61 C62 C63 -170.6(2) y
C51 C61 C62 C63 6.3(3) y
C60 C61 C62 C67 5.5(3) y
C51 C61 C62 C67 -177.6(2) y
C67 C62 C63 C64 -0.2(3) y
C61 C62 C63 C64 175.9(2) y
C62 C63 C64 C65 0.8(4) y
C63 C64 C65 C66 -0.1(4) y
C64 C65 C66 C67 -1.3(4) y
C65 C66 C67 C68 -174.6(2) y
C65 C66 C67 C62 1.9(4) y
C63 C62 C67 C66 -1.1(3) y
C61 C62 C67 C66 -177.4(2) y
C63 C62 C67 C68 175.4(2) y
C61 C62 C67 C68 -0.9(3) y
C66 C67 C68 C69 173.3(2) y
C62 C67 C68 C69 -3.1(3) y
C67 C68 C69 C60 2.5(4) y
O6 C60 C69 C68 -179.7(2) y
C61 C60 C69 C68 2.3(4) y
B2 O7 C70 C71 -69.4(3) y
B2 O7 C70 C79 113.8(2) y
O7 C70 C71 C72 177.8(2) y
C79 C70 C71 C72 -5.5(3) y
O7 C70 C71 C81 0.2(3) y
C79 C70 C71 C81 176.9(2) y
C70 C71 C72 C73 -171.3(2) y
C81 C71 C72 C73 6.2(3) y
C70 C71 C72 C77 5.9(3) y
C81 C71 C72 C77 -176.6(2) y
C77 C72 C73 C74 0.6(3) y
C71 C72 C73 C74 177.9(2) y
C72 C73 C74 C75 2.3(4) y
C73 C74 C75 C76 -2.5(4) y
C74 C75 C76 C77 -0.4(4) y
C75 C76 C77 C78 -175.4(3) y
C75 C76 C77 C72 3.3(4) y
C73 C72 C77 C76 -3.3(3) y
C71 C72 C77 C76 179.3(2) y
C73 C72 C77 C78 175.4(2) y
C71 C72 C77 C78 -2.0(3) y
C76 C77 C78 C79 176.3(2) y
C72 C77 C78 C79 -2.4(4) y
C77 C78 C79 C70 2.8(4) y
O7 C70 C79 C78 178.0(2) y
C71 C70 C79 C78 1.2(4) y
B2 O8 C80 C81 -67.6(3) y
B2 O8 C80 C89 114.3(2) y
O8 C80 C81 C82 173.4(2) y
C89 C80 C81 C82 -8.6(3) y
O8 C80 C81 C71 -3.1(3) y
C89 C80 C81 C71 174.9(2) y
C70 C71 C81 C80 50.3(3) y
C72 C71 C81 C80 -127.2(2) y
C70 C71 C81 C82 -126.1(2) y
C72 C71 C81 C82 56.5(3) y
C80 C81 C82 C83 -167.4(2) y
C71 C81 C82 C83 9.0(3) y
C80 C81 C82 C87 7.6(3) y
C71 C81 C82 C87 -176.0(2) y
C87 C82 C83 C84 0.0(3) y
C81 C82 C83 C84 175.1(2) y
C82 C83 C84 C85 1.6(4) y
C83 C84 C85 C86 -1.3(4) y
C84 C85 C86 C87 -0.7(4) y
C85 C86 C87 C88 -173.1(2) y
C85 C86 C87 C82 2.3(4) y
C83 C82 C87 C86 -1.9(3) y
C81 C82 C87 C86 -177.2(2) y
C83 C82 C87 C88 173.6(2) y
C81 C82 C87 C88 -1.7(3) y
C86 C87 C88 C89 171.9(2) y
C82 C87 C88 C89 -3.5(3) y
C87 C88 C89 C80 2.7(4) y
O8 C80 C89 C88 -178.4(2) y
C81 C80 C89 C88 3.5(4) y
C91 C90 N90 C97 172.55(17) y
N90 C90 C91 C96 -116.7(2) y
N90 C90 C91 C92 63.6(3) y
C96 C91 C92 C93 0.8(4) y
C90 C91 C92 C93 -179.6(2) y
C91 C92 C93 C94 -0.4(4) y
C92 C93 C94 C95 0.1(4) y
C93 C94 C95 C96 -0.1(4) y
C94 C95 C96 C91 0.4(4) y
C92 C91 C96 C95 -0.7(4) y
C90 C91 C96 C95 179.6(2) y
C90 N90 C97 C98 -58.7(2) y
N90 C97 C98 C99 108.2(2) y
N90 C97 C98 C103 -71.3(3) y
C103 C98 C99 C100 0.9(3) y
C97 C98 C99 C100 -178.6(2) y
C98 C99 C100 C101 -0.4(4) y
C99 C100 C101 C102 -0.1(4) y
C100 C101 C102 C103 0.1(4) y
C101 C102 C103 C98 0.4(4) y
C99 C98 C103 C102 -0.9(3) y
C97 C98 C103 C102 178.6(2) y
C111 C110 N110 C117 167.4(2) y
N110 C110 C111 C112 78.9(3) y
N110 C110 C111 C116 -101.1(3) y
C116 C111 C112 C113 0.9(4) y
C110 C111 C112 C113 -179.1(2) y
C111 C112 C113 C114 -1.5(4) y
C112 C113 C114 C115 0.7(4) y
C113 C114 C115 C116 0.6(4) y
C112 C111 C116 C115 0.5(4) y
C110 C111 C116 C115 -179.6(2) y
C114 C115 C116 C111 -1.2(4) y
C110 N110 C117 C118 56.7(3) y
N110 C117 C118 C123 -107.1(3) y
N110 C117 C118 C119 74.6(3) y
C123 C118 C119 C120 -1.9(4) y
C117 C118 C119 C120 176.5(2) y
C118 C119 C120 C121 -0.5(4) y
C119 C120 C121 C122 2.1(4) y
C120 C121 C122 C123 -1.2(4) y
C119 C118 C123 C122 2.8(4) y
C117 C118 C123 C122 -175.6(2) y
C121 C122 C123 C118 -1.3(4) y
