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#$Date: 2025-08-21 03:19:08 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301842 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/50/00/4500055.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_4500055
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         'C54 H40 B N O4'
_chemical_formula_sum            'C54 H40 B N O4'
_chemical_formula_weight         777.68
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   24.969(1)
_cell_length_b                   24.969(1)
_cell_length_c                   16.924(1)
_cell_measurement_reflns_used    60120
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.32
_cell_measurement_theta_min      3.32
_cell_volume                     9137.7(7)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.036
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            122474
_diffrn_reflns_theta_full        68.90
_diffrn_reflns_theta_max         68.90
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0.41
_diffrn_standards_number         833
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), XXXX Friedel Pairs'
_refine_ls_abs_structure_Flack   0.0(5)
_refine_ls_extinction_coef       0.00087(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1077
_refine_ls_number_reflns         10581
_refine_ls_number_restraints     1138
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.1041
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0854P)²+42.6820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2708
_refine_ls_wR_factor_ref         0.2716
_reflns_number_gt                10385
_reflns_number_total             10581
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            deposit.cif
_cod_data_source_block           jiw958
_cod_original_sg_symbol_H-M      P65
_cod_database_code               4500055
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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 0.3911(3) 0.6224(3) 0.5882(5) 0.0322(15) Uani 1 1 d U A 1
O1 O 0.3723(2) 0.55815(19) 0.6019(3) 0.0331(10) Uani 1 1 d U A 1
O2 O 0.36072(19) 0.63271(19) 0.5206(3) 0.0315(9) Uani 1 1 d U A 1
O3 O 0.37386(19) 0.64027(19) 0.6644(3) 0.0323(10) Uani 1 1 d U A 1
O4 O 0.45654(19) 0.66212(19) 0.5702(3) 0.0326(10) Uani 1 1 d U A 1
C10 C 0.3758(3) 0.5280(3) 0.5369(3) 0.0318(13) Uani 1 1 d DU A 1
C11 C 0.3362(2) 0.5159(2) 0.4737(3) 0.0250(12) Uani 1 1 d DU A 1
C12 C 0.3476(2) 0.4931(2) 0.4017(3) 0.0298(13) Uani 1 1 d DU A 1
C13 C 0.3159(3) 0.4891(3) 0.3310(3) 0.0364(14) Uani 1 1 d DU A 1
H13 H 0.2843 0.4998 0.3313 0.044 Uiso 1 1 calc R A 1
C14 C 0.3299(3) 0.4701(3) 0.2616(3) 0.0382(15) Uani 1 1 d DU A 1
H14 H 0.3088 0.4686 0.2142 0.046 Uiso 1 1 calc R A 1
C15 C 0.3756(3) 0.4528(3) 0.2608(3) 0.0395(15) Uani 1 1 d DU A 1
H15 H 0.3853 0.4396 0.2129 0.047 Uiso 1 1 calc R A 1
C16 C 0.4057(3) 0.4550(3) 0.3284(3) 0.0354(14) Uani 1 1 d DU A 1
H16 H 0.4359 0.4424 0.3274 0.043 Uiso 1 1 calc R A 1
C17 C 0.3932(2) 0.4757(3) 0.4009(3) 0.0314(13) Uani 1 1 d DU A 1
C18 C 0.4281(3) 0.4824(3) 0.4691(3) 0.0357(15) Uani 1 1 d DU A 1
H18 H 0.4572 0.4685 0.4691 0.043 Uiso 1 1 calc R A 1
C19 C 0.4203(3) 0.5088(3) 0.5353(3) 0.0378(15) Uani 1 1 d DU A 1
H19 H 0.4450 0.5144 0.5807 0.045 Uiso 1 1 calc R A 1
C20 C 0.3004(3) 0.5891(3) 0.5085(4) 0.0305(13) Uani 1 1 d DU A 1
C21 C 0.2855(3) 0.5305(3) 0.4846(4) 0.0303(13) Uani 1 1 d DU A 1
C22 C 0.2218(3) 0.4842(3) 0.4779(4) 0.0400(16) Uani 1 1 d DU A 1
C23 C 0.2023(4) 0.4218(3) 0.4626(5) 0.057(2) Uani 1 1 d DU A 1
H23 H 0.2324 0.4093 0.4578 0.068 Uiso 1 1 calc R A 1
C24 C 0.1415(4) 0.3790(4) 0.4546(7) 0.076(3) Uani 1 1 d DU A 1
H24 H 0.1295 0.3377 0.4403 0.091 Uiso 1 1 calc R A 1
C25 C 0.0965(4) 0.3958(4) 0.4673(7) 0.079(3) Uani 1 1 d DU A 1
H25 H 0.0540 0.3652 0.4649 0.094 Uiso 1 1 calc R A 1
C26 C 0.1130(4) 0.4554(4) 0.4831(6) 0.067(2) Uani 1 1 d DU A 1
H26 H 0.0821 0.4669 0.4877 0.081 Uiso 1 1 calc R A 1
C27 C 0.1764(3) 0.5009(3) 0.4928(5) 0.0462(17) Uani 1 1 d DU A 1
C28 C 0.1934(3) 0.5611(3) 0.5141(5) 0.0430(16) Uani 1 1 d DU A 1
H28 H 0.1623 0.5718 0.5232 0.052 Uiso 1 1 calc R A 1
C29 C 0.2536(3) 0.6046(3) 0.5220(4) 0.0379(15) Uani 1 1 d DU A 1
H29 H 0.2647 0.6456 0.5366 0.046 Uiso 1 1 calc R A 1
C30 C 0.3985(2) 0.7019(3) 0.6744(4) 0.0272(12) Uani 1 1 d DU A 1
C31 C 0.4605(3) 0.7371(3) 0.6945(4) 0.0318(13) Uani 1 1 d DU A 1
C32 C 0.4879(3) 0.8036(3) 0.6982(4) 0.0326(13) Uani 1 1 d DU A 1
C33 C 0.5523(3) 0.8441(3) 0.7107(4) 0.0387(15) Uani 1 1 d DU A 1
H33 H 0.5787 0.8274 0.7194 0.046 Uiso 1 1 calc R A 1
C34 C 0.5765(3) 0.9070(3) 0.7102(5) 0.0449(17) Uani 1 1 d DU A 1
H34 H 0.6198 0.9335 0.7168 0.054 Uiso 1 1 calc R A 1
C35 C 0.5386(3) 0.9325(3) 0.7001(5) 0.0456(17) Uani 1 1 d DU A 1
H35 H 0.5560 0.9760 0.7029 0.055 Uiso 1 1 calc R A 1
C36 C 0.4777(3) 0.8965(3) 0.6865(5) 0.0435(16) Uani 1 1 d DU A 1
H36 H 0.4527 0.9147 0.6779 0.052 Uiso 1 1 calc R A 1
C37 C 0.4503(3) 0.8302(3) 0.6850(4) 0.0343(14) Uani 1 1 d DU A 1
C38 C 0.3869(3) 0.7926(3) 0.6649(4) 0.0393(15) Uani 1 1 d DU A 1
H38 H 0.3621 0.8106 0.6538 0.047 Uiso 1 1 calc R A 1
C39 C 0.3623(3) 0.7299(3) 0.6618(4) 0.0352(14) Uani 1 1 d DU A 1
H39 H 0.3194 0.7044 0.6508 0.042 Uiso 1 1 calc R A 1
C40 C 0.4990(3) 0.6749(3) 0.6294(4) 0.0311(13) Uani 1 1 d DU A 1
C41 C 0.4997(2) 0.7077(3) 0.6958(4) 0.0294(13) Uani 1 1 d DU A 1
C42 C 0.5378(3) 0.7108(3) 0.7615(4) 0.0312(13) Uani 1 1 d DU A 1
C43 C 0.5299(3) 0.7283(3) 0.8381(4) 0.0317(13) Uani 1 1 d DU A 1
H43 H 0.5000 0.7405 0.8468 0.038 Uiso 1 1 calc R A 1
C44 C 0.5644(3) 0.7279(3) 0.8989(4) 0.0321(13) Uani 1 1 d DU A 1
H44 H 0.5577 0.7388 0.9502 0.038 Uiso 1 1 calc R A 1
C45 C 0.6101(3) 0.7115(3) 0.8879(4) 0.0364(15) Uani 1 1 d DU A 1
H45 H 0.6346 0.7123 0.9313 0.044 Uiso 1 1 calc R A 1
C46 C 0.6193(3) 0.6944(3) 0.8148(4) 0.0347(14) Uani 1 1 d DU A 1
H46 H 0.6507 0.6839 0.8074 0.042 Uiso 1 1 calc R A 1
C47 C 0.5826(3) 0.6923(3) 0.7504(4) 0.0342(14) Uani 1 1 d DU A 1
C48 C 0.5870(3) 0.6688(3) 0.6766(4) 0.0354(14) Uani 1 1 d DU A 1
H48 H 0.6191 0.6596 0.6676 0.042 Uiso 1 1 calc R A 1
C49 C 0.5458(3) 0.6592(3) 0.6180(4) 0.0337(14) Uani 1 1 d DU A 1
H49 H 0.5483 0.6419 0.5691 0.040 Uiso 1 1 calc R A 1
N100 N 0.4522(2) 0.7319(2) 0.4265(3) 0.0374(13) Uani 1 1 d D B 1
H10A H 0.4346 0.6931 0.4486 0.045 Uiso 1 1 calc R B 1
H10B H 0.4206 0.7368 0.4065 0.045 Uiso 1 1 calc R B 1
C100 C 0.4843(3) 0.7795(3) 0.4916(4) 0.0369(15) Uani 1 1 d DU B 1
H10C H 0.4569 0.7676 0.5385 0.044 Uiso 1 1 calc R B 1
H10D H 0.5227 0.7800 0.5072 0.044 Uiso 1 1 calc R B 1
C101 C 0.4998(3) 0.8433(3) 0.4651(4) 0.0327(13) Uani 1 1 d DU B 1
C102 C 0.4533(3) 0.8567(3) 0.4539(4) 0.0368(15) Uani 1 1 d DU B 1
H102 H 0.4116 0.8256 0.4627 0.044 Uiso 1 1 calc R B 1
C103 C 0.4665(3) 0.9148(3) 0.4302(5) 0.0442(16) Uani 1 1 d DU B 1
H103 H 0.4339 0.9233 0.4222 0.053 Uiso 1 1 calc R B 1
C104 C 0.5267(3) 0.9604(3) 0.4182(5) 0.0470(17) Uani 1 1 d DU B 1
H104 H 0.5356 1.0006 0.4027 0.056 Uiso 1 1 calc R B 1
C105 C 0.5746(3) 0.9477(3) 0.4286(4) 0.0437(16) Uani 1 1 d DU B 1
H105 H 0.6163 0.9790 0.4203 0.052 Uiso 1 1 calc R B 1
C106 C 0.5607(3) 0.8890(3) 0.4513(4) 0.0418(16) Uani 1 1 d DU B 1
H106 H 0.5930 0.8797 0.4574 0.050 Uiso 1 1 calc R B 1
C107 C 0.4923(3) 0.7347(3) 0.3598(4) 0.0367(15) Uani 1 1 d DU B 1
H10E H 0.5156 0.7779 0.3404 0.044 Uiso 1 1 calc R B 1
H10F H 0.4655 0.7088 0.3161 0.044 Uiso 1 1 calc R B 1
C108 C 0.5377(3) 0.7136(3) 0.3799(4) 0.0338(14) Uani 1 1 d DU B 1
C109 C 0.5174(3) 0.6509(3) 0.3867(4) 0.0358(14) Uani 1 1 d DU B 1
H109 H 0.4747 0.6215 0.3812 0.043 Uiso 1 1 calc R B 1
C110 C 0.5587(3) 0.6311(3) 0.4012(4) 0.0395(15) Uani 1 1 d DU B 1
H110 H 0.5445 0.5881 0.4057 0.047 Uiso 1 1 calc R B 1
C111 C 0.6208(4) 0.6733(4) 0.4095(5) 0.055(2) Uani 1 1 d DU B 1
H111 H 0.6496 0.6596 0.4193 0.066 Uiso 1 1 calc R B 1
C112 C 0.6406(4) 0.7354(4) 0.4035(6) 0.070(3) Uani 1 1 d DU B 1
H112 H 0.6835 0.7647 0.4076 0.085 Uiso 1 1 calc R B 1
C113 C 0.5996(4) 0.7554(4) 0.3918(5) 0.057(2) Uani 1 1 d DU B 1
H113 H 0.6136 0.7984 0.3919 0.068 Uiso 1 1 calc R B 1
B2 B 0.9182(7) 1.0248(8) 1.0050(13) 0.008(4) Uiso 0.50 1 d P C -2
O5 O 0.9544(3) 1.0226(4) 0.9355(5) 0.0266(17) Uani 0.50 1 d PU C -2
O6 O 0.9262(4) 1.0860(4) 1.0190(6) 0.0324(19) Uani 0.50 1 d PU C -2
O7 O 0.8574(3) 0.9760(3) 0.9900(5) 0.0247(16) Uani 0.50 1 d PU C -2
O8 O 0.9460(4) 1.0148(3) 1.0805(5) 0.0271(17) Uani 0.50 1 d PU C -2
C50 C 1.0116(3) 1.0735(3) 0.9264(7) 0.026(2) Uani 0.50 1 d PDU C -2
C51 C 1.0169(3) 1.1292(3) 0.9040(7) 0.025(2) Uani 0.50 1 d PDU C -2
C52 C 1.0769(3) 1.1837(3) 0.9016(7) 0.027(2) Uani 0.50 1 d PDU C -2
C53 C 1.0855(4) 1.2431(3) 0.8871(7) 0.029(3) Uani 0.50 1 d PDU C -2
H53 H 1.0506 1.2475 0.8756 0.035 Uiso 0.50 1 calc PR C -2
C54 C 1.1436(4) 1.2948(3) 0.8893(8) 0.037(3) Uani 0.50 1 d PDU C -2
H54 H 1.1486 1.3345 0.8795 0.044 Uiso 0.50 1 calc PR C -2
C55 C 1.1956(4) 1.2888(4) 0.9060(10) 0.046(4) Uani 0.50 1 d PDU C -2
H55 H 1.2354 1.3246 0.9094 0.055 Uiso 0.50 1 calc PR C -2
C56 C 1.1888(3) 1.2320(4) 0.9174(8) 0.037(3) Uani 0.50 1 d PDU C -2
H56 H 1.2243 1.2283 0.9268 0.044 Uiso 0.50 1 calc PR C -2
C57 C 1.1293(3) 1.1777(3) 0.9154(7) 0.028(3) Uani 0.50 1 d PDU C -2
C58 C 1.1223(3) 1.1193(3) 0.9331(7) 0.030(3) Uani 0.50 1 d PDU C -2
H58 H 1.1579 1.1154 0.9408 0.036 Uiso 0.50 1 calc PR C -2
C59 C 1.0650(3) 1.0685(3) 0.9391(7) 0.026(2) Uani 0.50 1 d PDU C -2
H59 H 1.0608 1.0296 0.9519 0.031 Uiso 0.50 1 calc PR C -2
C60 C 0.9166(5) 1.1113(7) 0.9527(6) 0.021(3) Uani 0.50 1 d PDU C -2
C61 C 0.9589(4) 1.1321(5) 0.8912(4) 0.026(2) Uani 0.50 1 d PDU C -2
C62 C 0.9442(4) 1.1529(5) 0.8199(4) 0.030(3) Uani 0.50 1 d PDU C -2
C63 C 0.9797(4) 1.1652(6) 0.7504(4) 0.028(2) Uani 0.50 1 d PDU C -2
H63 H 1.0159 1.1617 0.7512 0.033 Uiso 0.50 1 calc PR C -2
C64 C 0.9627(5) 1.1820(6) 0.6813(5) 0.037(3) Uani 0.50 1 d PDU C -2
H64 H 0.9868 1.1898 0.6349 0.045 Uiso 0.50 1 calc PR C -2
C65 C 0.9094(5) 1.1877(6) 0.6800(5) 0.041(3) Uani 0.50 1 d PDU C -2
H65 H 0.8975 1.1992 0.6325 0.050 Uiso 0.50 1 calc PR C -2
C66 C 0.8748(5) 1.1768(7) 0.7463(5) 0.034(3) Uani 0.50 1 d PDU C -2
H66 H 0.8400 1.1826 0.7452 0.041 Uiso 0.50 1 calc PR C -2
C67 C 0.8900(4) 1.1568(5) 0.8176(4) 0.030(3) Uani 0.50 1 d PDU C -2
C68 C 0.8515(4) 1.1416(5) 0.8845(5) 0.028(2) Uani 0.50 1 d PDU C -2
H68 H 0.8163 1.1468 0.8833 0.033 Uiso 0.50 1 calc PR C -2
C69 C 0.8645(4) 1.1195(5) 0.9509(5) 0.025(2) Uani 0.50 1 d PDU C -2
H69 H 0.8386 1.1095 0.9960 0.030 Uiso 0.50 1 calc PR C -2
C70 C 0.8176(6) 0.9605(7) 1.0522(6) 0.032(4) Uani 0.50 1 d PDU C -2
C71 C 0.8236(4) 0.9311(5) 1.1181(4) 0.023(2) Uani 0.50 1 d PDU C -2
C72 C 0.7860(4) 0.9228(5) 1.1862(4) 0.026(2) Uani 0.50 1 d PDU C -2
C73 C 0.7987(5) 0.9067(6) 1.2609(4) 0.028(3) Uani 0.50 1 d PDU C -2
H73 H 0.8328 0.9002 1.2669 0.034 Uiso 0.50 1 calc PR C -2
C74 C 0.7621(4) 0.9002(5) 1.3256(5) 0.031(3) Uani 0.50 1 d PDU C -2
H74 H 0.7690 0.8859 1.3745 0.037 Uiso 0.50 1 calc PR C -2
C75 C 0.7146(5) 0.9147(6) 1.3186(5) 0.036(3) Uani 0.50 1 d PDU C -2
H75 H 0.6914 0.9133 1.3638 0.043 Uiso 0.50 1 calc PR C -2
C76 C 0.7019(4) 0.9308(5) 1.2474(5) 0.032(3) Uani 0.50 1 d PDU C -2
H76 H 0.6685 0.9387 1.2429 0.038 Uiso 0.50 1 calc PR C -2
C77 C 0.7378(4) 0.9361(5) 1.1790(4) 0.031(3) Uani 0.50 1 d PDU C -2
C78 C 0.7272(4) 0.9574(5) 1.1067(5) 0.030(3) Uani 0.50 1 d PDU C -2
H78 H 0.6926 0.9632 1.1014 0.036 Uiso 0.50 1 calc PR C -2
C79 C 0.7663(6) 0.9697(7) 1.0445(6) 0.035(4) Uani 0.50 1 d PDU C -2
H79 H 0.7593 0.9845 0.9961 0.043 Uiso 0.50 1 calc PR C -2
C80 C 0.9303(3) 0.9546(3) 1.0929(7) 0.025(2) Uani 0.50 1 d PDU C -2
C81 C 0.8708(3) 0.9104(3) 1.1145(7) 0.022(2) Uani 0.50 1 d PDU C -2
C82 C 0.8557(3) 0.8471(3) 1.1212(6) 0.024(2) Uani 0.50 1 d PDU C -2
C83 C 0.7944(3) 0.7986(3) 1.1326(7) 0.032(3) Uani 0.50 1 d PDU C -2
H83 H 0.7625 0.8082 1.1414 0.038 Uiso 0.50 1 calc PR C -2
C84 C 0.7799(4) 0.7376(3) 1.1313(7) 0.027(2) Uani 0.50 1 d PDU C -2
H84 H 0.7385 0.7056 1.1397 0.032 Uiso 0.50 1 calc PR C -2
C85 C 0.8266(4) 0.7227(4) 1.1175(9) 0.042(3) Uani 0.50 1 d PDU C -2
H85 H 0.8168 0.6807 1.1174 0.050 Uiso 0.50 1 calc PR C -2
C86 C 0.8856(4) 0.7685(4) 1.1043(9) 0.034(3) Uani 0.50 1 d PDU C -2
H86 H 0.9169 0.7581 1.0961 0.041 Uiso 0.50 1 calc PR C -2
C87 C 0.9013(3) 0.8318(3) 1.1023(7) 0.026(2) Uani 0.50 1 d PDU C -2
C88 C 0.9622(3) 0.8784(3) 1.0846(7) 0.030(3) Uani 0.50 1 d PDU C -2
H88 H 0.9933 0.8678 1.0754 0.036 Uiso 0.50 1 calc PR C -2
C89 C 0.9765(3) 0.9386(3) 1.0805(7) 0.028(2) Uani 0.50 1 d PDU C -2
H89 H 1.0177 0.9700 1.0692 0.034 Uiso 0.50 1 calc PR C -2
N200 N 0.8862(5) 0.9151(6) 0.8483(8) 0.049(8) Uani 0.50 1 d PD D -3
H20A H 0.9221 0.9186 0.8285 0.059 Uiso 0.50 1 calc PR D -3
H20B H 0.8961 0.9526 0.8704 0.059 Uiso 0.50 1 calc PR D -3
C200 C 0.8419(4) 0.9026(5) 0.7798(6) 0.028(3) Uani 0.50 1 d PDU D -3
H20C H 0.8652 0.9288 0.7343 0.034 Uiso 0.50 1 calc PR D -3
H20D H 0.8232 0.8588 0.7635 0.034 Uiso 0.50 1 calc PR D -3
C201 C 0.7913(4) 0.9160(4) 0.8024(9) 0.030(4) Uani 0.50 1 d PDU D -3
C202 C 0.8026(4) 0.9757(4) 0.8026(7) 0.029(2) Uani 0.50 1 d PDU D -3
H202 H 0.8425 1.0086 0.7889 0.034 Uiso 0.50 1 calc PR D -3
C203 C 0.7568(4) 0.9887(4) 0.8224(7) 0.032(3) Uani 0.50 1 d PDU D -3
H203 H 0.7654 1.0303 0.8224 0.038 Uiso 0.50 1 calc PR D -3
C204 C 0.6986(4) 0.9419(5) 0.8421(8) 0.037(3) Uani 0.50 1 d PDU D -3
H204 H 0.6667 0.9508 0.8539 0.044 Uiso 0.50 1 calc PR D -3
C205 C 0.6868(5) 0.8811(4) 0.8447(9) 0.045(3) Uani 0.50 1 d PDU D -3
H205 H 0.6479 0.8487 0.8627 0.054 Uiso 0.50 1 calc PR D -3
C206 C 0.7322(4) 0.8683(4) 0.8209(10) 0.042(3) Uani 0.50 1 d PDU D -3
H206 H 0.7230 0.8266 0.8171 0.050 Uiso 0.50 1 calc PR D -3
C207 C 0.8629(5) 0.8676(4) 0.9120(6) 0.033(3) Uani 0.50 1 d PDU D -3
H20E H 0.8259 0.8658 0.9361 0.040 Uiso 0.50 1 calc PR D -3
H20F H 0.8950 0.8810 0.9537 0.040 Uiso 0.50 1 calc PR D -3
C208 C 0.8463(5) 0.8036(4) 0.8850(8) 0.023(4) Uani 0.50 1 d PDU D -3
C209 C 0.7856(5) 0.7555(5) 0.8904(10) 0.033(4) Uani 0.50 1 d PDU D -3
H209 H 0.7545 0.7632 0.9101 0.040 Uiso 0.50 1 calc PR D -3
C210 C 0.7705(5) 0.6970(4) 0.8674(9) 0.046(3) Uani 0.50 1 d PDU D -3
H210 H 0.7290 0.6642 0.8723 0.055 Uiso 0.50 1 calc PR D -3
C211 C 0.8149(5) 0.6853(5) 0.8372(9) 0.044(3) Uani 0.50 1 d PDU D -3
H211 H 0.8044 0.6448 0.8213 0.053 Uiso 0.50 1 calc PR D -3
C212 C 0.8747(5) 0.7336(5) 0.8305(9) 0.044(3) Uani 0.50 1 d PDU D -3
H212 H 0.9053 0.7264 0.8074 0.053 Uiso 0.50 1 calc PR D -3
C213 C 0.8908(5) 0.7912(5) 0.8564(9) 0.040(3) Uani 0.50 1 d PDU D -3
H213 H 0.9329 0.8231 0.8547 0.048 Uiso 0.50 1 calc PR D -3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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
O1 B1 O4 114.8(5) y
O1 B1 O2 114.3(6) y
O4 B1 O2 102.6(5) y
O1 B1 O3 102.2(5) y
O4 B1 O3 111.6(6) y
O2 B1 O3 111.7(5) y
C10 O1 B1 114.1(5) y
C20 O2 B1 116.0(5) y
C30 O3 B1 114.4(5) y
C40 O4 B1 118.5(5) y
O1 C10 C11 120.7(4) y
O1 C10 C19 118.7(5) y
C11 C10 C19 120.6(5) y
C10 C11 C12 118.9(4) y
C10 C11 C21 116.9(4) y
C12 C11 C21 124.2(4) y
C17 C12 C13 118.8(4) y
C17 C12 C11 118.9(4) y
C13 C12 C11 122.3(4) y
C14 C13 C12 121.1(4) y
C14 C13 H13 119.4 ?
C12 C13 H13 119.4 ?
C13 C14 C15 119.9(5) y
C13 C14 H14 120 ?
C15 C14 H14 120 ?
C16 C15 C14 120.0(5) y
C16 C15 H15 120 ?
C14 C15 H15 120 ?
C15 C16 C17 121.4(4) y
C15 C16 H16 119.3 ?
C17 C16 H16 119.3 ?
C18 C17 C12 120.3(4) y
C18 C17 C16 120.9(4) y
C12 C17 C16 118.6(4) y
C19 C18 C17 120.2(4) y
C19 C18 H18 119.9 ?
C17 C18 H18 119.9 ?
C18 C19 C10 120.4(5) y
C18 C19 H19 119.8 ?
C10 C19 H19 119.8 ?
O2 C20 C21 119.8(5) y
O2 C20 C29 119.3(5) y
C21 C20 C29 120.9(6) y
C20 C21 C22 118.9(5) y
C20 C21 C11 118.9(5) y
C22 C21 C11 122.0(5) y
C23 C22 C27 118.4(6) y
C23 C22 C21 122.7(6) y
C27 C22 C21 118.8(6) y
C24 C23 C22 121.5(7) y
C24 C23 H23 119.3 ?
C22 C23 H23 119.3 ?
C23 C24 C25 119.9(9) y
C23 C24 H24 120 ?
C25 C24 H24 120 ?
C26 C25 C24 120.7(9) y
C26 C25 H25 119.6 ?
C24 C25 H25 119.6 ?
C25 C26 C27 120.2(8) y
C25 C26 H26 119.9 ?
C27 C26 H26 119.9 ?
C28 C27 C22 120.6(6) y
C28 C27 C26 120.5(6) y
C22 C27 C26 118.9(6) y
C29 C28 C27 120.6(6) y
C29 C28 H28 119.7 ?
C27 C28 H28 119.7 ?
C28 C29 C20 120.2(6) y
C28 C29 H29 119.9 ?
C20 C29 H29 119.9 ?
O3 C30 C31 118.7(5) y
O3 C30 C39 120.3(5) y
C31 C30 C39 120.9(5) y
C30 C31 C32 118.4(5) y
C30 C31 C41 119.4(5) y
C32 C31 C41 121.1(5) y
C37 C32 C33 118.0(5) y
C37 C32 C31 119.3(5) y
C33 C32 C31 122.6(5) y
C34 C33 C32 120.4(6) y
C34 C33 H33 119.8 ?
C32 C33 H33 119.8 ?
C33 C34 C35 120.9(6) y
C33 C34 H34 119.6 ?
C35 C34 H34 119.6 ?
C36 C35 C34 121.2(6) y
C36 C35 H35 119.4 ?
C34 C35 H35 119.4 ?
C35 C36 C37 119.9(6) y
C35 C36 H36 120.1 ?
C37 C36 H36 120.1 ?
C32 C37 C38 120.7(5) y
C32 C37 C36 119.5(5) y
C38 C37 C36 119.6(5) y
C39 C38 C37 118.8(6) y
C39 C38 H38 120.6 ?
C37 C38 H38 120.6 ?
C38 C39 C30 121.9(6) y
C38 C39 H39 119.1 ?
C30 C39 H39 119.1 ?
O4 C40 C41 120.6(5) y
O4 C40 C49 118.8(5) y
C41 C40 C49 120.3(6) y
C40 C41 C42 118.1(5) y
C40 C41 C31 117.5(5) y
C42 C41 C31 124.3(5) y
C43 C42 C47 118.3(5) y
C43 C42 C41 122.4(5) y
C47 C42 C41 119.2(5) y
C44 C43 C42 120.7(5) y
C44 C43 H43 119.6 ?
C42 C43 H43 119.6 ?
C43 C44 C45 121.1(6) y
C43 C44 H44 119.4 ?
C45 C44 H44 119.4 ?
C46 C45 C44 120.1(6) y
C46 C45 H45 120 ?
C44 C45 H45 120 ?
C45 C46 C47 120.3(5) y
C45 C46 H46 119.8 ?
C47 C46 H46 119.8 ?
C46 C47 C48 121.3(5) y
C46 C47 C42 119.3(5) y
C48 C47 C42 119.3(5) y
C49 C48 C47 120.7(5) y
C49 C48 H48 119.7 ?
C47 C48 H48 119.7 ?
C48 C49 C40 120.4(6) y
C48 C49 H49 119.8 ?
C40 C49 H49 119.8 ?
C107 N100 C100 115.7(5) y
C107 N100 H10A 108.3 ?
C100 N100 H10A 108.3 ?
C107 N100 H10B 108.3 ?
C100 N100 H10B 108.3 ?
H10A N100 H10B 107.4 ?
C101 C100 N100 111.5(5) y
C101 C100 H10C 109.3 ?
N100 C100 H10C 109.3 ?
C101 C100 H10D 109.3 ?
N100 C100 H10D 109.3 ?
H10C C100 H10D 108 ?
C102 C101 C106 119.3(6) y
C102 C101 C100 119.8(5) y
C106 C101 C100 120.9(5) y
C101 C102 C103 120.7(6) y
C101 C102 H102 119.7 ?
C103 C102 H102 119.7 ?
C104 C103 C102 120.3(6) y
C104 C103 H103 119.8 ?
C102 C103 H103 119.8 ?
C103 C104 C105 119.9(6) y
C103 C104 H104 120 ?
C105 C104 H104 120 ?
C106 C105 C104 119.3(6) y
C106 C105 H105 120.4 ?
C104 C105 H105 120.4 ?
C105 C106 C101 120.5(6) y
C105 C106 H106 119.8 ?
C101 C106 H106 119.8 ?
N100 C107 C108 114.7(5) y
N100 C107 H10E 108.6 ?
C108 C107 H10E 108.6 ?
N100 C107 H10F 108.6 ?
C108 C107 H10F 108.6 ?
H10E C107 H10F 107.6 ?
C113 C108 C109 118.6(6) y
C113 C108 C107 121.4(6) y
C109 C108 C107 119.9(5) y
C110 C109 C108 120.3(6) y
C110 C109 H109 119.8 ?
C108 C109 H109 119.8 ?
C109 C110 C111 120.4(6) y
C109 C110 H110 119.8 ?
C111 C110 H110 119.8 ?
C112 C111 C110 119.0(7) y
C112 C111 H111 120.5 ?
C110 C111 H111 120.5 ?
C113 C112 C111 120.9(7) y
C113 C112 H112 119.6 ?
C111 C112 H112 119.6 ?
C112 C113 C108 120.5(7) y
C112 C113 H113 119.7 ?
C108 C113 H113 119.7 ?
O7 B2 O6 117.30(12) y
O7 B2 O5 103.60(16) y
O6 B2 O5 113.4(1) y
O7 B2 O8 112.7(1) y
O6 B2 O8 101.50(15) y
O5 B2 O8 108.50(11) y
C50 O5 B2 115.1(1) y
C60 O6 B2 112.70(12) y
C70 O7 B2 114.90(13) y
C80 O8 B2 113.8(1) y
O5 C50 C51 119.7(6) y
O5 C50 C59 119.7(6) y
C51 C50 C59 120.6(6) y
C50 C51 C52 119.3(5) y
C50 C51 C61 118.6(6) y
C52 C51 C61 121.7(6) y
C57 C52 C53 118.7(5) y
C57 C52 C51 118.7(5) y
C53 C52 C51 122.6(5) y
C54 C53 C52 121.0(6) y
C54 C53 H53 119.5 ?
C52 C53 H53 119.5 ?
C53 C54 C55 120.0(6) y
C53 C54 H54 120 ?
C55 C54 H54 120 ?
C56 C55 C54 120.0(6) y
C56 C55 H55 120 ?
C54 C55 H55 120 ?
C55 C56 C57 121.1(6) y
C55 C56 H56 119.4 ?
C57 C56 H56 119.4 ?
C52 C57 C58 120.2(5) y
C52 C57 C56 119.0(5) y
C58 C57 C56 120.6(5) y
C59 C58 C57 120.5(5) y
C59 C58 H58 119.7 ?
C57 C58 H58 119.7 ?
C58 C59 C50 120.4(6) y
C58 C59 H59 119.8 ?
C50 C59 H59 119.8 ?
O6 C60 C61 120.9(7) y
O6 C60 C69 118.1(7) y
C61 C60 C69 120.8(6) y
C60 C61 C62 119.0(5) y
C60 C61 C51 116.5(6) y
C62 C61 C51 124.4(6) y
C67 C62 C63 119.0(5) y
C67 C62 C61 118.5(5) y
C63 C62 C61 122.4(5) y
C64 C63 C62 121.1(6) y
C64 C63 H63 119.4 ?
C62 C63 H63 119.4 ?
C63 C64 C65 119.7(6) y
C63 C64 H64 120.2 ?
C65 C64 H64 120.2 ?
C66 C65 C64 120.3(6) y
C66 C65 H65 119.8 ?
C64 C65 H65 119.8 ?
C65 C66 C67 121.1(6) y
C65 C66 H66 119.5 ?
C67 C66 H66 119.5 ?
C62 C67 C68 120.7(5) y
C62 C67 C66 118.6(5) y
C68 C67 C66 120.7(5) y
C69 C68 C67 120.2(6) y
C69 C68 H68 119.9 ?
C67 C68 H68 119.9 ?
C68 C69 C60 120.0(6) y
C68 C69 H69 120 ?
C60 C69 H69 120 ?
O7 C70 C71 121.0(8) y
O7 C70 C79 118.2(8) y
C71 C70 C79 120.6(6) y
C70 C71 C72 119.1(5) y
C70 C71 C81 117.5(7) y
C72 C71 C81 123.4(6) y
C77 C72 C73 119.0(5) y
C77 C72 C71 118.2(5) y
C73 C72 C71 122.6(5) y
C74 C73 C72 121.0(6) y
C74 C73 H73 119.5 ?
C72 C73 H73 119.5 ?
C73 C74 C75 119.7(6) y
C73 C74 H74 120.2 ?
C75 C74 H74 120.2 ?
C76 C75 C74 120.2(6) y
C76 C75 H75 119.9 ?
C74 C75 H75 119.9 ?
C75 C76 C77 121.2(6) y
C75 C76 H76 119.4 ?
C77 C76 H76 119.4 ?
C72 C77 C78 120.5(5) y
C72 C77 C76 118.7(5) y
C78 C77 C76 120.8(5) y
C79 C78 C77 120.5(6) y
C79 C78 H78 119.8 ?
C77 C78 H78 119.8 ?
C78 C79 C70 119.8(6) y
C78 C79 H79 120.1 ?
C70 C79 H79 120.1 ?
O8 C80 C81 121.3(6) y
O8 C80 C89 117.5(7) y
C81 C80 C89 121.1(6) y
C80 C81 C82 119.0(5) y
C80 C81 C71 116.7(6) y
C82 C81 C71 123.7(6) y
C87 C82 C83 118.4(5) y
C87 C82 C81 118.6(5) y
C83 C82 C81 122.1(5) y
C84 C83 C82 121.2(6) y
C84 C83 H83 119.4 ?
C82 C83 H83 119.4 ?
C83 C84 C85 120.0(6) y
C83 C84 H84 120 ?
C85 C84 H84 120 ?
C86 C85 C84 119.9(6) y
C86 C85 H85 120 ?
C84 C85 H85 120 ?
C85 C86 C87 121.3(6) y
C85 C86 H86 119.4 ?
C87 C86 H86 119.4 ?
C82 C87 C88 120.7(5) y
C82 C87 C86 118.9(5) y
C88 C87 C86 120.4(5) y
C89 C88 C87 120.1(6) y
C89 C88 H88 120 ?
C87 C88 H88 120 ?
C88 C89 C80 120.2(6) y
C88 C89 H89 119.9 ?
C80 C89 H89 119.9 ?
C207 N200 C200 115.7(7) y
C207 N200 H20A 108.4 ?
C200 N200 H20A 108.3 ?
C207 N200 H20B 108.4 ?
C200 N200 H20B 108.4 ?
H20A N200 H20B 107.4 ?
C201 C200 N200 111.4(7) y
C201 C200 H20C 109.3 ?
N200 C200 H20C 109.4 ?
C201 C200 H20D 109.3 ?
N200 C200 H20D 109.4 ?
H20C C200 H20D 108 ?
C202 C201 C206 118.9(7) y
C202 C201 C200 120.1(7) y
C206 C201 C200 121.0(7) y
C201 C202 C203 120.9(7) y
C201 C202 H202 119.6 ?
C203 C202 H202 119.6 ?
C204 C203 C202 120.5(7) y
C204 C203 H203 119.7 ?
C202 C203 H203 119.7 ?
C203 C204 C205 119.4(7) y
C203 C204 H204 120.3 ?
C205 C204 H204 120.3 ?
C206 C205 C204 119.3(7) y
C206 C205 H205 120.3 ?
C204 C205 H205 120.3 ?
C205 C206 C201 120.7(8) y
C205 C206 H206 119.7 ?
C201 C206 H206 119.7 ?
N200 C207 C208 114.5(8) y
N200 C207 H20E 108.6 ?
C208 C207 H20E 108.6 ?
N200 C207 H20F 108.6 ?
C208 C207 H20F 108.6 ?
H20E C207 H20F 107.6 ?
C213 C208 C209 118.8(8) y
C213 C208 C207 121.2(8) y
C209 C208 C207 119.9(7) y
C210 C209 C208 120.2(8) y
C210 C209 H209 119.9 ?
C208 C209 H209 119.9 ?
C209 C210 C211 120.6(8) y
C209 C210 H210 119.7 ?
C211 C210 H210 119.7 ?
C212 C211 C210 118.8(8) y
C212 C211 H211 120.6 ?
C210 C211 H211 120.6 ?
C213 C212 C211 121.1(8) y
C213 C212 H212 119.5 ?
C211 C212 H212 119.5 ?
C212 C213 C208 120.4(8) y
C212 C213 H213 119.8 ?
C208 C213 H213 119.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O1 1.447(8) y
B1 O4 1.459(8) y
B1 O2 1.466(8) y
B1 O3 1.496(9) y
O1 C10 1.361(7) y
O2 C20 1.363(7) y
O3 C30 1.353(7) y
O4 C40 1.375(7) y
C10 C11 1.383(6) y
C10 C19 1.413(6) y
C11 C12 1.432(6) y
C11 C21 1.494(7) y
C12 C17 1.407(5) y
C12 C13 1.410(6) y
C13 C14 1.378(6) y
C13 H13 0.95 ?
C14 C15 1.407(6) y
C14 H14 0.95 ?
C15 C16 1.356(7) y
C15 H15 0.95 ?
C16 C17 1.427(6) y
C16 H16 0.95 ?
C17 C18 1.406(6) y
C18 C19 1.362(6) y
C18 H18 0.95 ?
C19 H19 0.95 ?
C20 C21 1.378(8) y
C20 C29 1.420(8) y
C21 C22 1.427(7) y
C22 C23 1.404(9) y
C22 C27 1.413(8) y
C23 C24 1.359(10) y
C23 H23 0.95 ?
C24 C25 1.398(11) y
C24 H24 0.95 ?
C25 C26 1.358(11) y
C25 H25 0.95 ?
C26 C27 1.423(9) y
C26 H26 0.95 ?
C27 C28 1.392(9) y
C28 C29 1.351(8) y
C28 H28 0.95 ?
C29 H29 0.95 ?
C30 C31 1.387(7) y
C30 C39 1.408(7) y
C31 C32 1.445(7) y
C31 C41 1.490(8) y
C32 C37 1.411(7) y
C32 C33 1.424(8) y
C33 C34 1.373(8) y
C33 H33 0.95 ?
C34 C35 1.390(9) y
C34 H34 0.95 ?
C35 C36 1.344(9) y
C35 H35 0.95 ?
C36 C37 1.442(8) y
C36 H36 0.95 ?
C37 C38 1.420(8) y
C38 C39 1.367(8) y
C38 H38 0.95 ?
C39 H39 0.95 ?
C40 C41 1.384(8) y
C40 C49 1.418(7) y
C41 C42 1.439(8) y
C42 C43 1.414(8) y
C42 C47 1.422(7) y
C43 C44 1.346(8) y
C43 H43 0.95 ?
C44 C45 1.403(8) y
C44 H44 0.95 ?
C45 C46 1.364(8) y
C45 H45 0.95 ?
C46 C47 1.407(8) y
C46 H46 0.95 ?
C47 C48 1.407(8) y
C48 C49 1.363(8) y
C48 H48 0.95 ?
C49 H49 0.95 ?
N100 C107 1.486(9) y
N100 C100 1.522(8) y
N100 H10a 0.92 ?
N100 H10b 0.92 ?
C100 C101 1.508(8) y
C100 H10c 0.99 ?
C100 H10d 0.99 ?
C101 C102 1.372(8) y
C101 C106 1.390(9) y
C102 C103 1.376(9) y
C102 H102 0.95 ?
C103 C104 1.373(9) y
C103 H103 0.95 ?
C104 C105 1.394(9) y
C104 H104 0.95 ?
C105 C106 1.382(9) y
C105 H105 0.95 ?
C106 H106 0.95 ?
C107 C108 1.509(8) y
C107 H10e 0.99 ?
C107 H10f 0.99 ?
C108 C113 1.380(9) y
C108 C109 1.389(9) y
C109 C110 1.370(9) y
C109 H109 0.95 ?
C110 C111 1.378(9) y
C110 H110 0.95 ?
C111 C112 1.377(11) y
C111 H111 0.95 ?
C112 C113 1.36(1) y
C112 H112 0.95 ?
C113 H113 0.95 ?
B2 O7 1.416(17) y
B2 O6 1.46(2) y
B2 O5 1.50(2) y
B2 O8 1.534(18) y
O5 C50 1.365(10) y
O6 C60 1.366(12) y
O7 C70 1.365(11) y
O8 C80 1.367(10) y
C50 C51 1.384(7) y
C50 C59 1.413(7) y
C51 C52 1.434(6) y
C51 C61 1.502(10) y
C52 C57 1.407(6) y
C52 C53 1.411(7) y
C53 C54 1.380(7) y
C53 H53 0.95 ?
C54 C55 1.407(7) y
C54 H54 0.95 ?
C55 C56 1.357(8) y
C55 H55 0.95 ?
C56 C57 1.426(7) y
C56 H56 0.95 ?
C57 C58 1.410(7) y
C58 C59 1.361(7) y
C58 H58 0.95 ?
C59 H59 0.95 ?
C60 C61 1.385(7) y
C60 C69 1.414(7) y
C61 C62 1.432(6) y
C62 C67 1.407(6) y
C62 C63 1.410(7) y
C63 C64 1.379(7) y
C63 H63 0.95 ?
C64 C65 1.407(7) y
C64 H64 0.95 ?
C65 C66 1.357(8) y
C65 H65 0.95 ?
C66 C67 1.427(7) y
C66 H66 0.95 ?
C67 C68 1.409(7) y
C68 C69 1.361(7) y
C68 H68 0.95 ?
C69 H69 0.95 ?
C70 C71 1.384(7) y
C70 C79 1.414(7) y
C71 C72 1.434(6) y
C71 C81 1.505(10) y
C72 C77 1.407(6) y
C72 C73 1.410(7) y
C73 C74 1.381(7) y
C73 H73 0.95 ?
C74 C75 1.408(7) y
C74 H74 0.95 ?
C75 C76 1.357(8) y
C75 H75 0.95 ?
C76 C77 1.427(7) y
C76 H76 0.95 ?
C77 C78 1.410(7) y
C78 C79 1.363(7) y
C78 H78 0.95 ?
C79 H79 0.95 ?
C80 C81 1.385(7) y
C80 C89 1.413(7) y
C81 C82 1.434(6) y
C82 C87 1.408(6) y
C82 C83 1.412(7) y
C83 C84 1.379(7) y
C83 H83 0.95 ?
C84 C85 1.408(7) y
C84 H84 0.95 ?
C85 C86 1.357(8) y
C85 H85 0.95 ?
C86 C87 1.427(7) y
C86 H86 0.95 ?
C87 C88 1.409(7) y
C88 C89 1.362(7) y
C88 H88 0.95 ?
C89 H89 0.95 ?
N200 C207 1.489(10) y
N200 C200 1.523(9) y
N200 H20a 0.92 ?
N200 H20b 0.92 ?
C200 C201 1.509(9) y
C200 H20c 0.99 ?
C200 H20d 0.99 ?
C201 C202 1.372(9) y
C201 C206 1.391(9) y
C202 C203 1.377(9) y
C202 H202 0.95 ?
C203 C204 1.376(9) y
C203 H203 0.95 ?
C204 C205 1.395(10) y
C204 H204 0.95 ?
C205 C206 1.383(10) y
C205 H205 0.95 ?
C206 H206 0.95 ?
C207 C208 1.509(9) y
C207 H20e 0.99 ?
C207 H20f 0.99 ?
C208 C213 1.381(10) y
C208 C209 1.388(10) y
C209 C210 1.37(1) y
C209 H209 0.95 ?
C210 C211 1.378(10) y
C210 H210 0.95 ?
C211 C212 1.377(11) y
C211 H211 0.95 ?
C212 C213 1.359(11) y
C212 H212 0.95 ?
C213 H213 0.95 ?
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
N100 H10A O2 0.92 2.09 2.869(7) 141.3 .
N100 H10A O4 0.92 2.36 3.026(7) 129.4 .
N100 H10B O3 0.92 1.96 2.835(7) 159.2 2_664
N200 H20A O8 0.92 1.99 2.865(18) 157.3 2_764
N200 H20B O5 0.92 1.96 2.777(16) 146.8 .
N200 H20B O7 0.92 2.44 3.110(19) 130.2 .
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
O4 B1 O1 C10 -67.0(7) y
O2 B1 O1 C10 51.2(7) y
O3 B1 O1 C10 172.0(4) y
O1 B1 O2 C20 36.6(7) y
O4 B1 O2 C20 161.5(5) y
O3 B1 O2 C20 -78.8(6) y
O1 B1 O3 C30 166.3(5) y
O4 B1 O3 C30 43.1(6) y
O2 B1 O3 C30 -71.1(6) y
O1 B1 O4 C40 -69.9(7) y
O2 B1 O4 C40 165.5(5) y
O3 B1 O4 C40 45.8(7) y
B1 O1 C10 C11 -68.3(7) y
B1 O1 C10 C19 112.2(6) y
O1 C10 C11 C12 170.2(5) y
C19 C10 C11 C12 -10.3(8) y
O1 C10 C11 C21 -7.2(8) y
C19 C10 C11 C21 172.3(5) y
C10 C11 C12 C17 8.6(8) y
C21 C11 C12 C17 -174.2(5) y
C10 C11 C12 C13 -169.5(6) y
C21 C11 C12 C13 7.7(9) y
C17 C12 C13 C14 -1.5(9) y
C11 C12 C13 C14 176.6(6) y
C12 C13 C14 C15 1.5(1) y
C13 C14 C15 C16 -0.1(1) y
C14 C15 C16 C17 -1.3(1) y
C13 C12 C17 C18 176.4(6) y
C11 C12 C17 C18 -1.8(9) y
C13 C12 C17 C16 0.2(9) y
C11 C12 C17 C16 -177.9(5) y
C15 C16 C17 C18 -174.9(6) y
C15 C16 C17 C12 1.2(9) y
C12 C17 C18 C19 -3.5(1) y
C16 C17 C18 C19 172.6(6) y
C17 C18 C19 C10 2.0(1) y
O1 C10 C19 C18 -175.4(6) y
C11 C10 C19 C18 5.1(9) y
B1 O2 C20 C21 -68.4(8) y
B1 O2 C20 C29 110.6(6) y
O2 C20 C21 C22 175.4(6) y
C29 C20 C21 C22 -3.6(9) y
O2 C20 C21 C11 0.9(9) y
C29 C20 C21 C11 -178.1(6) y
C10 C11 C21 C20 53.9(8) y
C12 C11 C21 C20 -123.4(6) y
C10 C11 C21 C22 -120.4(7) y
C12 C11 C21 C22 62.3(8) y
C20 C21 C22 C23 -172.7(7) y
C11 C21 C22 C23 1.50(11) y
C20 C21 C22 C27 2.7(1) y
C11 C21 C22 C27 177.0(6) y
C27 C22 C23 C24 6.30(13) y
C21 C22 C23 C24 -178.3(8) y
C22 C23 C24 C25 -4.70(15) y
C23 C24 C25 C26 3.90(17) y
C24 C25 C26 C27 -4.70(16) y
C23 C22 C27 C28 175.1(7) y
C21 C22 C27 C28 -0.50(11) y
C23 C22 C27 C26 -6.90(12) y
C21 C22 C27 C26 177.5(7) y
C25 C26 C27 C28 -175.7(9) y
C25 C26 C27 C22 6.30(14) y
C22 C27 C28 C29 -0.90(11) y
C26 C27 C28 C29 -178.8(8) y
C27 C28 C29 C20 0.00(11) y
O2 C20 C29 C28 -176.7(6) y
C21 C20 C29 C28 2.3(1) y
B1 O3 C30 C31 -75.9(7) y
B1 O3 C30 C39 101.8(6) y
O3 C30 C31 C32 174.5(6) y
C39 C30 C31 C32 -3.1(1) y
O3 C30 C31 C41 6.7(9) y
C39 C30 C31 C41 -171.0(6) y
C30 C31 C32 C37 2.9(1) y
C41 C31 C32 C37 170.6(6) y
C30 C31 C32 C33 -173.8(6) y
C41 C31 C32 C33 -6.1(1) y
C37 C32 C33 C34 0.3(1) y
C31 C32 C33 C34 177.1(7) y
C32 C33 C34 C35 2.20(11) y
C33 C34 C35 C36 -3.50(12) y
C34 C35 C36 C37 2.20(12) y
C33 C32 C37 C38 174.1(6) y
C31 C32 C37 C38 -2.7(1) y
C33 C32 C37 C36 -1.5(1) y
C31 C32 C37 C36 -178.4(6) y
C35 C36 C37 C32 0.30(11) y
C35 C36 C37 C38 -175.4(7) y
C32 C37 C38 C39 2.7(1) y
C36 C37 C38 C39 178.3(7) y
C37 C38 C39 C30 -2.9(1) y
O3 C30 C39 C38 -174.4(6) y
C31 C30 C39 C38 3.2(1) y
B1 O4 C40 C41 -64.0(7) y
B1 O4 C40 C49 121.9(6) y
O4 C40 C41 C42 169.7(5) y
C49 C40 C41 C42 -16.3(8) y
O4 C40 C41 C31 -10.0(8) y
C49 C40 C41 C31 164.0(5) y
C30 C31 C41 C40 51.5(8) y
C32 C31 C41 C40 -116.0(7) y
C30 C31 C41 C42 -128.1(7) y
C32 C31 C41 C42 64.4(8) y
C40 C41 C42 C43 -163.0(6) y
C31 C41 C42 C43 16.6(9) y
C40 C41 C42 C47 13.4(8) y
C31 C41 C42 C47 -167.0(5) y
C47 C42 C43 C44 0.4(9) y
C41 C42 C43 C44 176.9(6) y
C42 C43 C44 C45 1.5(9) y
C43 C44 C45 C46 -1.3(9) y
C44 C45 C46 C47 -0.9(9) y
C45 C46 C47 C48 -173.4(6) y
C45 C46 C47 C42 2.8(9) y
C43 C42 C47 C46 -2.6(9) y
C41 C42 C47 C46 -179.1(6) y
C43 C42 C47 C48 173.8(6) y
C41 C42 C47 C48 -2.8(9) y
C46 C47 C48 C49 171.1(6) y
C42 C47 C48 C49 -5.1(9) y
C47 C48 C49 C40 2.4(9) y
O4 C40 C49 C48 -177.2(6) y
C41 C40 C49 C48 8.7(9) y
C107 N100 C100 C101 72.9(6) y
N100 C100 C101 C102 70.4(8) y
N100 C100 C101 C106 -109.2(7) y
C106 C101 C102 C103 -0.8(1) y
C100 C101 C102 C103 179.6(6) y
C101 C102 C103 C104 -0.70(11) y
C102 C103 C104 C105 1.10(11) y
C103 C104 C105 C106 -0.10(11) y
C104 C105 C106 C101 -1.30(11) y
C102 C101 C106 C105 1.80(11) y
C100 C101 C106 C105 -178.6(6) y
C100 N100 C107 C108 71.1(7) y
N100 C107 C108 C113 -103.4(8) y
N100 C107 C108 C109 76.7(8) y
C113 C108 C109 C110 -3.00(11) y
C107 C108 C109 C110 177.0(6) y
C108 C109 C110 C111 0.20(11) y
C109 C110 C111 C112 0.50(12) y
C110 C111 C112 C113 1.90(15) y
C111 C112 C113 C108 -4.90(15) y
C109 C108 C113 C112 5.40(13) y
C107 C108 C113 C112 -174.6(8) y
O7 B2 O5 C50 166.0(8) y
O6 B2 O5 C50 37.90(14) y
O8 B2 O5 C50 -74.00(12) y
O7 B2 O6 C60 -69.50(17) y
O5 B2 O6 C60 51.10(13) y
O8 B2 O6 C60 167.2(9) y
O6 B2 O7 C70 -66.40(16) y
O5 B2 O7 C70 167.9(8) y
O8 B2 O7 C70 50.90(18) y
O7 B2 O8 C80 37.50(19) y
O6 B2 O8 C80 163.8(8) y
O5 B2 O8 C80 -76.50(12) y
B2 O5 C50 C51 -69.40(14) y
B2 O5 C50 C59 111.20(12) y
O5 C50 C51 C52 174.20(11) y
C59 C50 C51 C52 -6.40(17) y
O5 C50 C51 C61 0.70(16) y
C59 C50 C51 C61 -179.9(1) y
C50 C51 C52 C57 5.60(18) y
C61 C51 C52 C57 178.9(1) y
C50 C51 C52 C53 -173.60(12) y
C61 C51 C52 C53 -0.30(18) y
C57 C52 C53 C54 -2.50(19) y
C51 C52 C53 C54 176.60(12) y
C52 C53 C54 C55 0(2) y
C53 C54 C55 C56 2(2) y
C54 C55 C56 C57 -2(2) y
C53 C52 C57 C58 177.70(12) y
C51 C52 C57 C58 -1.50(18) y
C53 C52 C57 C56 2.50(18) y
C51 C52 C57 C56 -176.70(11) y
C55 C56 C57 C52 0(2) y
C55 C56 C57 C58 -175.30(14) y
C52 C57 C58 C59 -1.80(19) y
C56 C57 C58 C59 173.30(12) y
C57 C58 C59 C50 1.10(18) y
O5 C50 C59 C58 -177.50(11) y
C51 C50 C59 C58 3.10(18) y
B2 O6 C60 C61 -71.90(16) y
B2 O6 C60 C69 112.60(14) y
O6 C60 C61 C62 174.30(12) y
C69 C60 C61 C62 -10(2) y
O6 C60 C61 C51 -3.80(19) y
C69 C60 C61 C51 171.70(11) y
C50 C51 C61 C60 53.30(16) y
C52 C51 C61 C60 -120.00(13) y
C50 C51 C61 C62 -124.70(12) y
C52 C51 C61 C62 62.00(16) y
C60 C61 C62 C67 5.90(17) y
C51 C61 C62 C67 -176.2(1) y
C60 C61 C62 C63 -169.30(12) y
C51 C61 C62 C63 8.60(18) y
C67 C62 C63 C64 1.40(19) y
C61 C62 C63 C64 176.60(11) y
C62 C63 C64 C65 1(2) y
C63 C64 C65 C66 0(2) y
C64 C65 C66 C67 -3(2) y
C63 C62 C67 C68 176.40(11) y
C61 C62 C67 C68 1.10(17) y
C63 C62 C67 C66 -3.90(18) y
C61 C62 C67 C66 -179.20(11) y
C65 C66 C67 C62 5(2) y
C65 C66 C67 C68 -175.60(13) y
C62 C67 C68 C69 -3.80(18) y
C66 C67 C68 C69 176.50(12) y
C67 C68 C69 C60 -0.50(18) y
O6 C60 C69 C68 -176.80(12) y
C61 C60 C69 C68 8(2) y
B2 O7 C70 C71 -70.60(17) y
B2 O7 C70 C79 115.50(15) y
O7 C70 C71 C72 172.00(12) y
C79 C70 C71 C72 -14(2) y
O7 C70 C71 C81 -7(2) y
C79 C70 C71 C81 166.90(13) y
C70 C71 C72 C77 9.80(17) y
C81 C71 C72 C77 -171.4(1) y
C70 C71 C72 C73 -165.00(13) y
C81 C71 C72 C73 13.80(17) y
C77 C72 C73 C74 4.10(18) y
C71 C72 C73 C74 178.80(11) y
C72 C73 C74 C75 -5.30(19) y
C73 C74 C75 C76 4.70(19) y
C74 C75 C76 C77 -3(2) y
C73 C72 C77 C78 174.60(11) y
C71 C72 C77 C78 -0.30(16) y
C73 C72 C77 C76 -2.10(17) y
C71 C72 C77 C76 -177.1(1) y
C75 C76 C77 C72 1.60(18) y
C75 C76 C77 C78 -175.10(12) y
C72 C77 C78 C79 -4.90(19) y
C76 C77 C78 C79 171.80(13) y
C77 C78 C79 C70 1(2) y
O7 C70 C79 C78 -177.00(14) y
C71 C70 C79 C78 9(2) y
B2 O8 C80 C81 -71.20(15) y
B2 O8 C80 C89 106.90(13) y
O8 C80 C81 C82 175.5(1) y
C89 C80 C81 C82 -2.40(18) y
O8 C80 C81 C71 4.00(16) y
C89 C80 C81 C71 -173.9(1) y
C70 C71 C81 C80 52.40(16) y
C72 C71 C81 C80 -126.40(12) y
C70 C71 C81 C82 -118.70(13) y
C72 C71 C81 C82 62.50(15) y
C80 C81 C82 C87 -2.60(16) y
C71 C81 C82 C87 168.3(1) y
C80 C81 C82 C83 -171.50(11) y
C71 C81 C82 C83 -0.60(17) y
C87 C82 C83 C84 4.70(18) y
C81 C82 C83 C84 173.70(11) y
C82 C83 C84 C85 -0.70(19) y
C83 C84 C85 C86 -1(2) y
C84 C85 C86 C87 -1(2) y
C83 C82 C87 C88 175.30(11) y
C81 C82 C87 C88 5.90(17) y
C83 C82 C87 C86 -6.90(18) y
C81 C82 C87 C86 -176.30(12) y
C85 C86 C87 C82 5(2) y
C85 C86 C87 C88 -176.80(13) y
C82 C87 C88 C89 -4.20(18) y
C86 C87 C88 C89 178.00(12) y
C87 C88 C89 C80 -0.90(18) y
O8 C80 C89 C88 -173.80(11) y
C81 C80 C89 C88 4.20(18) y
C207 N200 C200 C201 76.10(13) y
N200 C200 C201 C202 80.00(14) y
N200 C200 C201 C206 -102.10(14) y
C206 C201 C202 C203 1(2) y
C200 C201 C202 C203 179.40(11) y
C201 C202 C203 C204 0(2) y
C202 C203 C204 C205 2(2) y
C203 C204 C205 C206 -5(2) y
C204 C205 C206 C201 7(2) y
C202 C201 C206 C205 -5(2) y
C200 C201 C206 C205 177.30(13) y
C200 N200 C207 C208 59.60(14) y
N200 C207 C208 C213 65.00(16) y
N200 C207 C208 C209 -116.50(13) y
C213 C208 C209 C210 0(2) y
C207 C208 C209 C210 -178.70(13) y
C208 C209 C210 C211 -1(2) y
C209 C210 C211 C212 0(2) y
C210 C211 C212 C213 3(2) y
C211 C212 C213 C208 -5(2) y
C209 C208 C213 C212 3(2) y
C207 C208 C213 C212 -178.40(13) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139144295
