#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:14:20 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268771 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/72/7707234.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_7707234
loop_
_publ_author_name
'Protchenko, Andrey V.'
'Fuentes, M Ángeles'
'Hicks, Jamie'
'McManus, Caitilín'
'Tirfoin, Rémi'
'Aldridge, Simon'
_publ_section_title
;
 Reactions of a diborylstannylene with CO₂ and N₂O:
 diboration of carbon dioxide by a main group bis(boryl) complex.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9059
_journal_page_last               9067
_journal_paper_doi               10.1039/d1dt01216a
_journal_volume                  50
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C106 H144.00 B4 N8 O4'
_chemical_formula_sum            'C106 H144 B4 N8 O4'
_chemical_formula_weight         1637.60
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2014-11-04
_audit_creation_method           CRYSTALS_ver_14.43
_audit_update_record
;
2021-04-13 deposited with the CCDC.	2021-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.4748(3)
_cell_length_b                   20.5322(4)
_cell_length_c                   39.6202(9)
_cell_measurement_reflns_used    14515
_cell_measurement_temperature    150
_cell_measurement_theta_max      76
_cell_measurement_theta_min      3
_cell_volume                     10148.1(4)
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20316
_diffrn_reflns_theta_full        75.037
_diffrn_reflns_theta_max         76.569
_diffrn_reflns_theta_min         3.100
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.83
_refine_diff_density_min         -0.44
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1228
_refine_ls_number_reflns         20233
_refine_ls_number_restraints     328
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.0004946
_refine_ls_shift/su_mean         0.0000304
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 7.36P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1889
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.1889
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              49
_reflns_limit_l_min              0
_reflns_number_gt                17328
_reflns_number_total             20316
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.51
_oxford_diffrn_Wilson_scale      0.62
_oxford_refine_ls_r_factor_ref   0.0811
_oxford_refine_ls_scale          1.452(6)
_oxford_reflns_number_all        20234
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_structure_analysis_title '318APRT14 in P 21 21 21'
_cod_data_source_file            d1dt01216a2.cif
_cod_data_source_block           318APRT14
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707232--7707239.cif.
;
_cod_original_sg_symbol_Hall     'P 2ac 2ab '
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C106 H144.00 B4 N8 O4'
_cod_database_code               7707234
_iucr_refine_instructions_details_constraints
;
#
# Punched on 04/11/14 at 12:43:22
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
EQUIV PART(1001,OCC) PART(1002,OCC) 
WEIGHT -1 PART(1002,OCC) 
EQUIV PART(2001,OCC) PART(2002,OCC) 
WEIGHT -1 PART(2002,OCC) 
EQUIV PART(3001,OCC) PART(3002,OCC) 
WEIGHT -1 PART(3002,OCC) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE C   (  19,X'S) H   ( 193,X'S) H   ( 191,X'S) H   ( 192,X'S) 
RIDE C   (  20,X'S) H   ( 201,X'S) H   ( 202,X'S) H   ( 203,X'S) 
RIDE C   (  21,X'S) H   ( 211,X'S) 
RIDE C   (  22,X'S) H   ( 222,X'S) H   ( 221,X'S) H   ( 223,X'S) 
RIDE C   (  23,X'S) H   ( 233,X'S) H   ( 231,X'S) H   ( 232,X'S) 
RIDE C   (  26,X'S) H   ( 261,X'S) 
RIDE C   (  27,X'S) H   ( 271,X'S) H   ( 273,X'S) H   ( 272,X'S) 
RIDE C   (  28,X'S) H   ( 282,X'S) H   ( 281,X'S) H   ( 283,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  31,X'S) H   ( 311,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) H   ( 343,X'S) H   ( 342,X'S) 
RIDE C   (  35,X'S) H   ( 352,X'S) H   ( 351,X'S) H   ( 353,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) 
RIDE C   (  41,X'S) H   ( 411,X'S) 
RIDE C   (  42,X'S) H   ( 421,X'S) 
RIDE C   (  44,X'S) H   ( 442,X'S) H   ( 441,X'S) 
RIDE C   (  45,X'S) H   ( 451,X'S) H   ( 452,X'S) H   ( 453,X'S) 
RIDE C   (  46,X'S) H   ( 463,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  47,X'S) H   ( 471,X'S) H   ( 472,X'S) H   ( 473,X'S) 
RIDE C   (  48,X'S) H   ( 482,X'S) H   ( 483,X'S) H   ( 481,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) 
RIDE C   (  50,X'S) H   ( 503,X'S) H   ( 501,X'S) H   ( 502,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) H   ( 513,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) 
RIDE C   (  53,X'S) H   ( 531,X'S) 
RIDE C   (  57,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) 
RIDE C   (  59,X'S) H   ( 591,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) 
RIDE C   (  62,X'S) H   ( 622,X'S) H   ( 621,X'S) H   ( 623,X'S) 
RIDE C   (  63,X'S) H   ( 633,X'S) H   ( 631,X'S) H   ( 632,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) 
RIDE C   (  65,X'S) H   ( 651,X'S) H   ( 653,X'S) H   ( 652,X'S) 
RIDE C   (  66,X'S) H   ( 662,X'S) H   ( 661,X'S) H   ( 663,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) 
RIDE C   (  78,X'S) H   ( 781,X'S) 
RIDE C   (  79,X'S) H   ( 791,X'S) 
RIDE C   (  81,X'S) H   ( 811,X'S) 
RIDE C   (  82,X'S) H   ( 821,X'S) H   ( 822,X'S) H   ( 823,X'S) 
RIDE C   (  83,X'S) H   ( 832,X'S) H   ( 833,X'S) H   ( 831,X'S) 
RIDE C   (  84,X'S) H   ( 841,X'S) H   ( 842,X'S) 
RIDE C   (  85,X'S) H   ( 851,X'S) H   ( 853,X'S) H   ( 852,X'S) 
RIDE C   (  86,X'S) H   ( 862,X'S) H   ( 861,X'S) H   ( 863,X'S) 
RIDE C   (  87,X'S) H   ( 873,X'S) H   ( 871,X'S) H   ( 872,X'S) 
RIDE C   (  88,X'S) H   ( 881,X'S) H   ( 882,X'S) H   ( 883,X'S) 
RIDE C   (  89,X'S) H   ( 891,X'S) 
RIDE C   (  90,X'S) H   ( 901,X'S) 
RIDE C   (  94,X'S) H   ( 941,X'S) 
RIDE C   (  95,X'S) H   ( 951,X'S) H   ( 953,X'S) H   ( 952,X'S) 
RIDE C   (  96,X'S) H   ( 962,X'S) H   ( 961,X'S) H   ( 963,X'S) 
RIDE C   (  97,X'S) H   ( 971,X'S) 
RIDE C   (  98,X'S) H   ( 981,X'S) 
RIDE C   (  99,X'S) H   ( 991,X'S) 
RIDE C   ( 101,X'S) H   (1011,X'S) H   (1012,X'S) 
RIDE C   ( 102,X'S) H   (1021,X'S) H   (1022,X'S) H   (1023,X'S) 
RIDE C   ( 103,X'S) H   (1032,X'S) H   (1033,X'S) H   (1031,X'S) 
RIDE C   ( 104,X'S) H   (1041,X'S) H   (1043,X'S) H   (1042,X'S) 
RIDE C   ( 105,X'S) H   (1052,X'S) H   (1051,X'S) H   (1053,X'S) 
RIDE C   ( 108,X'S) H   (1081,X'S) 
RIDE C   ( 109,X'S) H   (1091,X'S) 
RIDE C   ( 113,X'S) H   (1131,X'S) 
RIDE C   ( 114,X'S) H   (1142,X'S) H   (1141,X'S) H   (1143,X'S) 
RIDE C   ( 115,X'S) H   (1153,X'S) H   (1151,X'S) H   (1152,X'S) 
RIDE C   ( 116,X'S) H   (1161,X'S) 
RIDE C   ( 117,X'S) H   (1171,X'S) 
RIDE C   ( 118,X'S) H   (1181,X'S) 
RIDE C   ( 120,X'S) H   (1201,X'S) 
RIDE C   ( 121,X'S) H   (1212,X'S) H   (1211,X'S) H   (1213,X'S) 
RIDE C   ( 122,X'S) H   (1223,X'S) H   (1221,X'S) H   (1222,X'S) 
RIDE C   ( 125,X'S) H   (1251,X'S) 
RIDE C   ( 126,X'S) H   (1261,X'S) H   (1263,X'S) H   (1262,X'S) 
RIDE C   ( 127,X'S) H   (1272,X'S) H   (1271,X'S) H   (1273,X'S) 
RIDE C   ( 128,X'S) H   (1281,X'S) 
RIDE C   ( 129,X'S) H   (1291,X'S) 
RIDE C   ( 130,X'S) H   (1301,X'S) 
RIDE C   ( 132,X'S) H   (1321,X'S) H   (1322,X'S) 
RIDE C   ( 133,X'S) H   (1331,X'S) H   (1332,X'S) H   (1333,X'S) 
RIDE C   ( 134,X'S) H   (1342,X'S) H   (1343,X'S) H   (1341,X'S) 
RIDE C   ( 135,X'S) H   (1351,X'S) H   (1353,X'S) H   (1352,X'S) 
RIDE C   ( 136,X'S) H   (1362,X'S) H   (1361,X'S) H   (1363,X'S) 
END                                                                             
;
_iucr_refine_instructions_details_restraints
;
#
# Punched on 04/11/14 at 12:43:22
#
#LIST     16                                                                    
DELU 0.01  C(3)  O(6)  B(7) AND 
CONT  C(4)  O(5)  B(36) AND 
CONT  C(70)  O(68)  B(73) AND 
CONT  C(69)  O(67)  B(106) 
SIMU 0.001  C(3)  O(6)  B(7) AND 
CONT  C(4)  O(5)  B(36) AND 
CONT  C(70)  O(68)  B(73) AND 
CONT  C(69)  O(67)  B(106) 
SAME  C(132)  C(136)  C(133) AND 
CONT  C(132)  C(133)  C(136) AND 
CONT  C(132)  C(135)  C(134) AND 
CONT  C(132)  C(134)  C(135) AND 
CONT  C(44)  C(48)  C(45) AND 
CONT  C(44)  C(45)  C(48) AND 
CONT  C(44)  C(47)  C(46) AND 
CONT  C(44)  C(46)  C(47) AND 
CONT  C(101)  C(105)  C(102) AND 
CONT  C(101)  C(102)  C(105) AND 
CONT  C(101)  C(103)  C(104) AND 
CONT  C(101)  C(104)  C(103) AND 
CONT  C(84)  C(86)  C(87) AND 
CONT  C(84)  C(87)  C(86) AND 
CONT  C(84)  C(85)  C(88) AND 
CONT  C(84)  C(88)  C(85) 
DELU 0.01 C(132)  C(136)  C(133) AND 
CONT  C(132)  C(133)  C(136) AND 
CONT  C(132)  C(135)  C(134) AND 
CONT  C(132)  C(134)  C(135) AND 
CONT  C(44)  C(48)  C(45) AND 
CONT  C(44)  C(45)  C(48) AND 
CONT  C(44)  C(47)  C(46) AND 
CONT  C(44)  C(46)  C(47) AND 
CONT  C(101)  C(105)  C(102) AND 
CONT  C(101)  C(102)  C(105) AND 
CONT  C(101)  C(103)  C(104) AND 
CONT  C(101)  C(104)  C(103) AND 
CONT  C(84)  C(86)  C(87) AND 
CONT  C(84)  C(87)  C(86) AND 
CONT  C(84)  C(85)  C(88) AND 
CONT  C(84)  C(88)  C(85) 
SIMU 0.01 C(132)  C(136)  C(133) AND 
CONT  C(132)  C(133)  C(136) AND 
CONT  C(132)  C(135)  C(134) AND 
CONT  C(132)  C(134)  C(135) AND 
CONT  C(44)  C(48)  C(45) AND 
CONT  C(44)  C(45)  C(48) AND 
CONT  C(44)  C(47)  C(46) AND 
CONT  C(44)  C(46)  C(47) AND 
CONT  C(101)  C(105)  C(102) AND 
CONT  C(101)  C(102)  C(105) AND 
CONT  C(101)  C(103)  C(104) AND 
CONT  C(101)  C(104)  C(103) AND 
CONT  C(84)  C(86)  C(87) AND 
CONT  C(84)  C(87)  C(86) AND 
CONT  C(84)  C(85)  C(88) AND 
CONT  C(84)  C(88)  C(85) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O1 O 0.2407(2) 0.52453(12) 0.53258(7) 0.0331 0.708(4) Uani . . P 1 2 .
O2 O 0.2862(5) 0.4731(3) 0.53431(16) 0.0282 0.292(4) Uani . . P 1 1 .
C3 C 0.2764(4) 0.4799(3) 0.50926(15) 0.0315 0.566(4) Uani D . P 1 2 .
C4 C 0.2642(6) 0.5075(4) 0.5068(2) 0.0385 0.434(4) Uani D . P 1 1 .
O5 O 0.2249(6) 0.5023(3) 0.48430(18) 0.0388 0.292(4) Uani D . P 1 1 .
O6 O 0.3197(2) 0.49817(13) 0.48465(7) 0.0372 0.708(4) Uani D . P 1 2 .
B7 B 0.2561(3) 0.40585(15) 0.51979(9) 0.0337 1.0000 Uani D . . . . .
N8 N 0.16438(18) 0.37322(10) 0.53267(6) 0.0308 1.0000 Uani . . . . . .
C9 C 0.1813(2) 0.30631(13) 0.52874(7) 0.0335 1.0000 Uani . . . . . .
C10 C 0.2782(2) 0.29657(13) 0.51544(7) 0.0314 1.0000 Uani . . . . . .
N11 N 0.32838(18) 0.35586(10) 0.50965(6) 0.0287 1.0000 Uani . . . . . .
C12 C 0.4337(2) 0.35836(12) 0.49485(7) 0.0303 1.0000 Uani . . . . . .
C13 C 0.4429(2) 0.36217(15) 0.45993(8) 0.0362 1.0000 Uani . . . . . .
C14 C 0.5461(2) 0.36377(15) 0.44607(9) 0.0404 1.0000 Uani . . . . . .
C15 C 0.6352(2) 0.36115(15) 0.46627(9) 0.0420 1.0000 Uani . . . . . .
C16 C 0.6247(2) 0.35600(14) 0.50066(9) 0.0416 1.0000 Uani . . . . . .
C17 C 0.5242(2) 0.35407(12) 0.51603(8) 0.0334 1.0000 Uani . . . . . .
C18 C 0.5115(3) 0.34783(15) 0.55377(8) 0.0428 1.0000 Uani . . . . . .
C19 C 0.5015(4) 0.4144(2) 0.57085(10) 0.0657 1.0000 Uani . . . . . .
C20 C 0.6035(3) 0.30838(19) 0.56997(10) 0.0574 1.0000 Uani . . . . . .
C21 C 0.3466(3) 0.3623(2) 0.43679(8) 0.0492 1.0000 Uani . . . . . .
C22 C 0.3478(4) 0.4205(2) 0.41219(10) 0.0674 1.0000 Uani . . . . . .
C23 C 0.3387(4) 0.2982(2) 0.41726(11) 0.0682 1.0000 Uani . . . . . .
C24 C 0.0634(2) 0.39539(14) 0.54588(9) 0.0416 1.0000 Uani . . . . . .
C25 C 0.0478(3) 0.39175(17) 0.58075(10) 0.0581 1.0000 Uani . . . . . .
C26 C 0.1356(4) 0.3710(2) 0.60453(10) 0.0674 1.0000 Uani . . . . . .
C27 C 0.1022(5) 0.3167(3) 0.62876(12) 0.0861 1.0000 Uani . . . . . .
C28 C 0.1787(7) 0.4297(3) 0.62388(15) 0.1191 1.0000 Uani . . . . . .
C29 C -0.0526(4) 0.4090(2) 0.59310(15) 0.0832 1.0000 Uani . . . . . .
C30 C -0.1322(4) 0.4290(2) 0.57188(18) 0.0937 1.0000 Uani . . . . . .
C31 C -0.1148(3) 0.43337(19) 0.53759(16) 0.0745 1.0000 Uani . . . . . .
C32 C -0.0159(2) 0.41638(14) 0.52341(11) 0.0503 1.0000 Uani . . . . . .
C33 C 0.0028(3) 0.41789(17) 0.48607(11) 0.0555 1.0000 Uani . . . . . .
C34 C -0.0607(5) 0.4695(2) 0.46697(16) 0.0915 1.0000 Uani . . . . . .
C35 C -0.0195(5) 0.3516(2) 0.46942(13) 0.0874 1.0000 Uani . . . . . .
B36 B 0.2705(3) 0.59206(17) 0.52468(9) 0.0388 1.0000 Uani D . . . . .
N37 N 0.3633(2) 0.62502(11) 0.53613(6) 0.0369 1.0000 Uani . . . . . .
C38 C 0.4600(3) 0.60400(14) 0.55233(8) 0.0442 1.0000 Uani . . . . . .
C39 C 0.5476(3) 0.58651(14) 0.53282(10) 0.0471 1.0000 Uani . . . . . .
C40 C 0.6441(3) 0.57133(19) 0.54962(14) 0.0690 1.0000 Uani . . . . . .
C41 C 0.6506(5) 0.5737(2) 0.58376(16) 0.0877 1.0000 Uani . . . . . .
C42 C 0.5653(6) 0.5899(2) 0.60259(13) 0.0895 1.0000 Uani . . . . . .
C43 C 0.4659(4) 0.6056(2) 0.58758(10) 0.0686 1.0000 Uani . . . . . .
C44 C 0.3702(6) 0.6255(2) 0.60854(10) 0.1005 1.0000 Uani D . . . . .
C45 C 0.348(2) 0.5650(5) 0.6306(3) 0.1012 0.385(9) Uani D . P 2 1 .
C46 C 0.3405(12) 0.5829(4) 0.63962(18) 0.1021 0.615(9) Uani D . P 2 2 .
C47 C 0.3719(13) 0.6979(3) 0.6194(3) 0.1198 0.615(9) Uani D . P 2 2 .
C48 C 0.4125(16) 0.6814(6) 0.6315(3) 0.0956 0.385(9) Uani D . P 2 1 .
C49 C 0.5408(3) 0.58695(17) 0.49506(10) 0.0500 1.0000 Uani . . . . . .
C50 C 0.6009(4) 0.5302(2) 0.47885(14) 0.0783 1.0000 Uani . . . . . .
C51 C 0.5819(4) 0.6512(2) 0.48066(14) 0.0789 1.0000 Uani . . . . . .
C52 C 0.3497(3) 0.69109(14) 0.52872(9) 0.0462 1.0000 Uani . . . . . .
C53 C 0.2557(3) 0.69976(14) 0.51403(9) 0.0453 1.0000 Uani . . . . . .
N54 N 0.2021(2) 0.64060(11) 0.51065(6) 0.0355 1.0000 Uani . . . . . .
C55 C 0.0968(2) 0.63881(14) 0.49632(8) 0.0370 1.0000 Uani . . . . . .
C56 C 0.0076(3) 0.64396(15) 0.51791(9) 0.0461 1.0000 Uani . . . . . .
C57 C -0.0939(3) 0.64404(17) 0.50276(12) 0.0553 1.0000 Uani . . . . . .
C58 C -0.1055(3) 0.64100(17) 0.46835(11) 0.0523 1.0000 Uani . . . . . .
C59 C -0.0178(3) 0.63794(18) 0.44802(10) 0.0538 1.0000 Uani . . . . . .
C60 C 0.0851(3) 0.63691(18) 0.46155(9) 0.0474 1.0000 Uani . . . . . .
C61 C 0.1802(3) 0.6346(3) 0.43800(10) 0.0763 1.0000 Uani . . . . . .
C62 C 0.1743(5) 0.5755(4) 0.41421(13) 0.1147 1.0000 Uani . . . . . .
C63 C 0.1896(5) 0.6981(4) 0.41846(15) 0.1221 1.0000 Uani . . . . . .
C64 C 0.0217(4) 0.6502(2) 0.55524(10) 0.0630 1.0000 Uani . . . . . .
C65 C 0.0091(5) 0.5860(2) 0.57307(13) 0.0849 1.0000 Uani . . . . . .
C66 C -0.0574(6) 0.7001(3) 0.57084(14) 0.1060 1.0000 Uani . . . . . .
O67 O 0.2069(5) 0.0553(3) 0.76685(15) 0.0391 0.344(4) Uani D . P 3 2 .
O68 O 0.2881(3) 0.05036(16) 0.76469(10) 0.0479 0.656(4) Uani D . P 3 1 .
C69 C 0.2393(6) 0.0606(4) 0.74275(18) 0.0371 0.457(4) Uani D . P 3 2 .
C70 C 0.2466(6) 0.0317(3) 0.74062(19) 0.0430 0.543(4) Uani D . P 3 1 .
O71 O 0.2154(2) 0.07694(15) 0.71735(9) 0.0381 0.656(4) Uani . . P 3 1 .
O72 O 0.2506(5) 0.0251(3) 0.71523(13) 0.0322 0.344(4) Uani . . P 3 2 .
B73 B 0.2227(3) -0.04129(16) 0.73044(11) 0.0437 1.0000 Uani D . . . . .
N74 N 0.12758(19) -0.07364(11) 0.71891(6) 0.0362 1.0000 Uani . . . . . .
C75 C 0.0250(2) -0.05108(14) 0.70746(8) 0.0397 1.0000 Uani . . . . . .
C76 C 0.0027(3) -0.05438(17) 0.67296(9) 0.0512 1.0000 Uani . . . . . .
C77 C -0.1009(4) -0.0368(2) 0.66264(12) 0.0668 1.0000 Uani . . . . . .
C78 C -0.1762(3) -0.0161(2) 0.68550(13) 0.0706 1.0000 Uani . . . . . .
C79 C -0.1515(3) -0.01275(19) 0.71925(12) 0.0603 1.0000 Uani . . . . . .
C80 C -0.0497(3) -0.02987(15) 0.73122(9) 0.0448 1.0000 Uani . . . . . .
C81 C -0.0233(3) -0.02791(17) 0.76844(9) 0.0508 1.0000 Uani . . . . . .
C82 C -0.0360(4) -0.0950(2) 0.78471(11) 0.0723 1.0000 Uani . . . . . .
C83 C -0.0897(5) 0.0208(2) 0.78854(14) 0.0880 1.0000 Uani . . . . . .
C84 C 0.0851(4) -0.0761(2) 0.64772(9) 0.0680 1.0000 Uani D . . . . .
C85 C 0.1033(9) -0.0270(4) 0.61857(19) 0.0820 0.615(9) Uani D . P 2 2 .
C86 C 0.1294(12) -0.0146(5) 0.6311(3) 0.0730 0.385(9) Uani D . P 2 1 .
C87 C 0.0275(13) -0.1177(7) 0.6205(2) 0.0835 0.385(9) Uani D . P 2 1 .
C88 C 0.0652(8) -0.1439(3) 0.6326(2) 0.0805 0.615(9) Uani D . P 2 2 .
C89 C 0.1455(2) -0.14078(14) 0.72207(8) 0.0382 1.0000 Uani . . . . . .
C90 C 0.2449(2) -0.15082(14) 0.73352(8) 0.0392 1.0000 Uani . . . . . .
N91 N 0.29529(19) -0.09142(11) 0.73891(7) 0.0356 1.0000 Uani . . . . . .
C92 C 0.4064(2) -0.08985(15) 0.74922(10) 0.0440 1.0000 Uani . . . . . .
C93 C 0.4301(3) -0.09004(18) 0.78345(11) 0.0564 1.0000 Uani . . . . . .
C94 C 0.3466(4) -0.0941(3) 0.81047(11) 0.0770 1.0000 Uani . . . . . .
C95 C 0.3524(6) -0.1583(3) 0.82986(15) 0.1101 1.0000 Uani . . . . . .
C96 C 0.3531(6) -0.0359(4) 0.83509(15) 0.1094 1.0000 Uani . . . . . .
C97 C 0.5389(3) -0.0902(2) 0.79216(16) 0.0837 1.0000 Uani . . . . . .
C98 C 0.6171(3) -0.0904(2) 0.7675(2) 0.1033 1.0000 Uani . . . . . .
C99 C 0.5904(3) -0.0918(2) 0.7341(2) 0.0924 1.0000 Uani . . . . . .
C100 C 0.4841(3) -0.09121(17) 0.72431(13) 0.0646 1.0000 Uani . . . . . .
C101 C 0.4572(4) -0.0945(2) 0.68725(13) 0.0872 1.0000 Uani D . . . . .
C102 C 0.4620(15) -0.1522(5) 0.6632(3) 0.0884 0.385(9) Uani D . P 2 1 .
C103 C 0.5387(8) -0.1446(3) 0.6718(2) 0.0900 0.615(9) Uani D . P 2 2 .
C104 C 0.4737(15) -0.0286(4) 0.6703(3) 0.0884 0.615(9) Uani D . P 2 2 .
C105 C 0.479(3) -0.0318(5) 0.6672(5) 0.0925 0.385(9) Uani D . P 2 1 .
B106 B 0.2423(3) 0.14494(17) 0.72516(9) 0.0365 1.0000 Uani D . . . . .
N107 N 0.17375(19) 0.19356(12) 0.73869(6) 0.0338 1.0000 Uani . . . . . .
C108 C 0.2237(2) 0.25327(14) 0.73368(10) 0.0446 1.0000 Uani . . . . . .
C109 C 0.3167(2) 0.24477(14) 0.71798(10) 0.0455 1.0000 Uani . . . . . .
N110 N 0.33211(18) 0.17849(11) 0.71184(6) 0.0319 1.0000 Uani . . . . . .
C111 C 0.4295(2) 0.15803(14) 0.69574(7) 0.0322 1.0000 Uani . . . . . .
C112 C 0.5175(2) 0.14077(14) 0.71606(7) 0.0347 1.0000 Uani . . . . . .
C113 C 0.5103(2) 0.14042(17) 0.75409(8) 0.0419 1.0000 Uani . . . . . .
C114 C 0.5554(4) 0.2037(2) 0.76851(11) 0.0663 1.0000 Uani . . . . . .
C115 C 0.5666(5) 0.0817(2) 0.76968(11) 0.0786 1.0000 Uani . . . . . .
C116 C 0.6135(3) 0.12593(17) 0.69973(9) 0.0452 1.0000 Uani . . . . . .
C117 C 0.6222(3) 0.1285(2) 0.66517(10) 0.0535 1.0000 Uani . . . . . .
C118 C 0.5339(3) 0.1448(2) 0.64571(9) 0.0564 1.0000 Uani . . . . . .
C119 C 0.4364(3) 0.16017(18) 0.66067(8) 0.0463 1.0000 Uani . . . . . .
C120 C 0.3416(3) 0.1768(3) 0.63925(9) 0.0681 1.0000 Uani . . . . . .
C121 C 0.3019(5) 0.1161(4) 0.62031(16) 0.1198 1.0000 Uani . . . . . .
C122 C 0.3628(5) 0.2313(3) 0.61422(12) 0.0888 1.0000 Uani . . . . . .
C123 C 0.0723(2) 0.19055(14) 0.75580(7) 0.0349 1.0000 Uani . . . . . .
C124 C -0.0222(2) 0.19565(13) 0.73706(7) 0.0323 1.0000 Uani . . . . . .
C125 C -0.0188(2) 0.20284(15) 0.69888(8) 0.0392 1.0000 Uani . . . . . .
C126 C -0.1130(3) 0.24247(17) 0.68496(9) 0.0485 1.0000 Uani . . . . . .
C127 C -0.0139(4) 0.13606(19) 0.68147(9) 0.0609 1.0000 Uani . . . . . .
C128 C -0.1192(2) 0.19428(14) 0.75458(8) 0.0387 1.0000 Uani . . . . . .
C129 C -0.1219(3) 0.19090(15) 0.78934(9) 0.0425 1.0000 Uani . . . . . .
C130 C -0.0281(3) 0.18773(17) 0.80750(8) 0.0450 1.0000 Uani . . . . . .
C131 C 0.0710(3) 0.18695(17) 0.79110(8) 0.0428 1.0000 Uani . . . . . .
C132 C 0.1734(3) 0.1838(2) 0.81129(8) 0.0783 1.0000 Uani D . . . . .
C133 C 0.1964(15) 0.2555(4) 0.8220(3) 0.0832 0.385(9) Uani D . P 2 1 .
C134 C 0.1917(10) 0.2432(4) 0.83387(19) 0.0871 0.615(9) Uani D . P 2 2 .
C135 C 0.1669(9) 0.1218(4) 0.83386(19) 0.0861 0.615(9) Uani D . P 2 2 .
C136 C 0.1856(16) 0.1396(6) 0.8424(2) 0.0914 0.385(9) Uani D . P 2 1 .
H91 H 0.1286 0.2746 0.5349 0.0437 1.0000 Uiso R . . . . .
H101 H 0.3102 0.2551 0.5098 0.0414 1.0000 Uiso R . . . . .
H141 H 0.5531 0.3675 0.4214 0.0533 1.0000 Uiso R . . . . .
H151 H 0.7065 0.3616 0.4562 0.0522 1.0000 Uiso R . . . . .
H161 H 0.6868 0.3542 0.5148 0.0529 1.0000 Uiso R . . . . .
H181 H 0.4438 0.3226 0.5580 0.0573 1.0000 Uiso R . . . . .
H193 H 0.4953 0.4088 0.5954 0.1002 1.0000 Uiso R . . . . .
H191 H 0.5682 0.4394 0.5655 0.0997 1.0000 Uiso R . . . . .
H192 H 0.4396 0.4378 0.5619 0.1000 1.0000 Uiso R . . . . .
H201 H 0.5789 0.2965 0.5925 0.0935 1.0000 Uiso R . . . . .
H202 H 0.6679 0.3373 0.5712 0.0941 1.0000 Uiso R . . . . .
H203 H 0.6158 0.2684 0.5562 0.0945 1.0000 Uiso R . . . . .
H211 H 0.2812 0.3669 0.4511 0.0615 1.0000 Uiso R . . . . .
H222 H 0.2813 0.4177 0.3994 0.1102 1.0000 Uiso R . . . . .
H221 H 0.3511 0.4611 0.4259 0.1106 1.0000 Uiso R . . . . .
H223 H 0.4090 0.4159 0.3964 0.1102 1.0000 Uiso R . . . . .
H233 H 0.2732 0.2988 0.4033 0.1116 1.0000 Uiso R . . . . .
H231 H 0.3363 0.2621 0.4336 0.1120 1.0000 Uiso R . . . . .
H232 H 0.4013 0.2934 0.4024 0.1123 1.0000 Uiso R . . . . .
H261 H 0.1966 0.3544 0.5903 0.0865 1.0000 Uiso R . . . . .
H271 H 0.1613 0.3115 0.6455 0.1367 1.0000 Uiso R . . . . .
H273 H 0.0355 0.3297 0.6401 0.1362 1.0000 Uiso R . . . . .
H272 H 0.0904 0.2774 0.6152 0.1363 1.0000 Uiso R . . . . .
H282 H 0.2289 0.4153 0.6412 0.1821 1.0000 Uiso R . . . . .
H281 H 0.1161 0.4498 0.6346 0.1822 1.0000 Uiso R . . . . .
H283 H 0.2118 0.4601 0.6080 0.1823 1.0000 Uiso R . . . . .
H291 H -0.0649 0.4072 0.6169 0.1006 1.0000 Uiso R . . . . .
H301 H -0.2006 0.4387 0.5811 0.1187 1.0000 Uiso R . . . . .
H311 H -0.1685 0.4478 0.5232 0.0959 1.0000 Uiso R . . . . .
H331 H 0.0829 0.4272 0.4828 0.0701 1.0000 Uiso R . . . . .
H341 H -0.0376 0.4696 0.4430 0.1322 1.0000 Uiso R . . . . .
H343 H -0.0424 0.5113 0.4780 0.1322 1.0000 Uiso R . . . . .
H342 H -0.1382 0.4595 0.4698 0.1325 1.0000 Uiso R . . . . .
H352 H -0.0091 0.3521 0.4442 0.1345 1.0000 Uiso R . . . . .
H351 H 0.0281 0.3195 0.4800 0.1342 1.0000 Uiso R . . . . .
H353 H -0.0949 0.3402 0.4752 0.1347 1.0000 Uiso R . . . . .
H401 H 0.7032 0.5604 0.5362 0.0907 1.0000 Uiso R . . . . .
H411 H 0.7172 0.5635 0.5949 0.1046 1.0000 Uiso R . . . . .
H421 H 0.5700 0.5910 0.6263 0.1076 1.0000 Uiso R . . . . .
H451 H 0.3158 0.5785 0.6515 0.1522 0.385(9) Uiso R . P 2 1 .
H452 H 0.4157 0.5434 0.6354 0.1522 0.385(9) Uiso R . P 2 1 .
H453 H 0.3013 0.5358 0.6187 0.1521 0.385(9) Uiso R . P 2 1 .
H463 H 0.2645 0.5871 0.6437 0.1533 0.615(9) Uiso R . P 2 2 .
H461 H 0.3796 0.5997 0.6589 0.1531 0.615(9) Uiso R . P 2 2 .
H462 H 0.3602 0.5379 0.6361 0.1530 0.615(9) Uiso R . P 2 2 .
H471 H 0.3007 0.7086 0.6280 0.1762 0.615(9) Uiso R . P 2 2 .
H472 H 0.4258 0.7029 0.6372 0.1761 0.615(9) Uiso R . P 2 2 .
H473 H 0.3890 0.7236 0.5994 0.1761 0.615(9) Uiso R . P 2 2 .
H482 H 0.3552 0.6992 0.6457 0.1548 0.385(9) Uiso R . P 2 1 .
H483 H 0.4700 0.6659 0.6460 0.1550 0.385(9) Uiso R . P 2 1 .
H481 H 0.4416 0.7152 0.6167 0.1552 0.385(9) Uiso R . P 2 1 .
H491 H 0.4628 0.5824 0.4883 0.0627 1.0000 Uiso R . . . . .
H503 H 0.5838 0.5273 0.4544 0.1200 1.0000 Uiso R . . . . .
H501 H 0.6783 0.5361 0.4819 0.1198 1.0000 Uiso R . . . . .
H502 H 0.5789 0.4897 0.4903 0.1204 1.0000 Uiso R . . . . .
H511 H 0.5688 0.6528 0.4563 0.1254 1.0000 Uiso R . . . . .
H512 H 0.6590 0.6557 0.4853 0.1258 1.0000 Uiso R . . . . .
H513 H 0.5415 0.6878 0.4916 0.1247 1.0000 Uiso R . . . . .
H521 H 0.4009 0.7245 0.5338 0.0608 1.0000 Uiso R . . . . .
H531 H 0.2267 0.7400 0.5069 0.0578 1.0000 Uiso R . . . . .
H571 H -0.1545 0.6474 0.5169 0.0727 1.0000 Uiso R . . . . .
H581 H -0.1765 0.6404 0.4584 0.0674 1.0000 Uiso R . . . . .
H591 H -0.0261 0.6371 0.4235 0.0678 1.0000 Uiso R . . . . .
H611 H 0.2475 0.6292 0.4523 0.0967 1.0000 Uiso R . . . . .
H622 H 0.2331 0.5786 0.3975 0.1731 1.0000 Uiso R . . . . .
H621 H 0.1824 0.5356 0.4277 0.1736 1.0000 Uiso R . . . . .
H623 H 0.1053 0.5758 0.4021 0.1730 1.0000 Uiso R . . . . .
H633 H 0.2465 0.6956 0.4017 0.1981 1.0000 Uiso R . . . . .
H631 H 0.2061 0.7333 0.4350 0.1983 1.0000 Uiso R . . . . .
H632 H 0.1206 0.7059 0.4073 0.1979 1.0000 Uiso R . . . . .
H641 H 0.0957 0.6678 0.5600 0.0822 1.0000 Uiso R . . . . .
H651 H 0.0192 0.5919 0.5978 0.1419 1.0000 Uiso R . . . . .
H653 H -0.0676 0.5736 0.5691 0.1422 1.0000 Uiso R . . . . .
H652 H 0.0579 0.5527 0.5628 0.1421 1.0000 Uiso R . . . . .
H662 H -0.0312 0.7123 0.5938 0.1640 1.0000 Uiso R . . . . .
H661 H -0.0603 0.7388 0.5560 0.1639 1.0000 Uiso R . . . . .
H663 H -0.1288 0.6781 0.5726 0.1647 1.0000 Uiso R . . . . .
H771 H -0.1186 -0.0384 0.6388 0.0867 1.0000 Uiso R . . . . .
H781 H -0.2483 -0.0048 0.6780 0.0889 1.0000 Uiso R . . . . .
H791 H -0.2067 0.0017 0.7355 0.0814 1.0000 Uiso R . . . . .
H811 H 0.0551 -0.0162 0.7700 0.0694 1.0000 Uiso R . . . . .
H821 H -0.0065 -0.0951 0.8080 0.1164 1.0000 Uiso R . . . . .
H822 H -0.1142 -0.1066 0.7848 0.1167 1.0000 Uiso R . . . . .
H823 H 0.0030 -0.1272 0.7698 0.1167 1.0000 Uiso R . . . . .
H832 H -0.0572 0.0253 0.8116 0.1366 1.0000 Uiso R . . . . .
H833 H -0.1671 0.0063 0.7912 0.1366 1.0000 Uiso R . . . . .
H831 H -0.0859 0.0652 0.7766 0.1359 1.0000 Uiso R . . . . .
H851 H 0.1637 -0.0422 0.6042 0.1292 0.615(9) Uiso R . P 2 2 .
H853 H 0.1153 0.0170 0.6271 0.1297 0.615(9) Uiso R . P 2 2 .
H852 H 0.0373 -0.0269 0.6046 0.1289 0.615(9) Uiso R . P 2 2 .
H862 H 0.1848 -0.0250 0.6143 0.1163 0.385(9) Uiso R . P 2 1 .
H861 H 0.1581 0.0127 0.6490 0.1160 0.385(9) Uiso R . P 2 1 .
H863 H 0.0669 0.0063 0.6205 0.1162 0.385(9) Uiso R . P 2 1 .
H873 H 0.0797 -0.1404 0.6065 0.1282 0.385(9) Uiso R . P 2 1 .
H871 H -0.0191 -0.1482 0.6327 0.1285 0.385(9) Uiso R . P 2 1 .
H872 H -0.0162 -0.0891 0.6063 0.1280 0.385(9) Uiso R . P 2 1 .
H881 H 0.1256 -0.1541 0.6178 0.1243 0.615(9) Uiso R . P 2 2 .
H882 H 0.0649 -0.1727 0.6522 0.1240 0.615(9) Uiso R . P 2 2 .
H883 H -0.0035 -0.1452 0.6205 0.1249 0.615(9) Uiso R . P 2 2 .
H891 H 0.0922 -0.1733 0.7152 0.0527 1.0000 Uiso R . . . . .
H901 H 0.2803 -0.1934 0.7381 0.0508 1.0000 Uiso R . . . . .
H941 H 0.2738 -0.0905 0.7984 0.0941 1.0000 Uiso R . . . . .
H951 H 0.2948 -0.1597 0.8470 0.1681 1.0000 Uiso R . . . . .
H953 H 0.4222 -0.1602 0.8408 0.1682 1.0000 Uiso R . . . . .
H952 H 0.3444 -0.1946 0.8137 0.1681 1.0000 Uiso R . . . . .
H962 H 0.2930 -0.0389 0.8514 0.1713 1.0000 Uiso R . . . . .
H961 H 0.4249 -0.0400 0.8470 0.1711 1.0000 Uiso R . . . . .
H963 H 0.3490 0.0037 0.8212 0.1712 1.0000 Uiso R . . . . .
H971 H 0.5576 -0.0883 0.8157 0.1031 1.0000 Uiso R . . . . .
H981 H 0.6923 -0.0890 0.7744 0.1272 1.0000 Uiso R . . . . .
H991 H 0.6461 -0.0944 0.7176 0.1177 1.0000 Uiso R . . . . .
H1021 H 0.4252 -0.1404 0.6424 0.1401 0.385(9) Uiso R . P 2 1 .
H1022 H 0.4273 -0.1881 0.6749 0.1401 0.385(9) Uiso R . P 2 1 .
H1023 H 0.5362 -0.1629 0.6589 0.1401 0.385(9) Uiso R . P 2 1 .
H1032 H 0.5272 -0.1504 0.6479 0.1312 0.615(9) Uiso R . P 2 2 .
H1033 H 0.5326 -0.1860 0.6839 0.1307 0.615(9) Uiso R . P 2 2 .
H1031 H 0.6093 -0.1270 0.6756 0.1306 0.615(9) Uiso R . P 2 2 .
H1041 H 0.4798 -0.0339 0.6454 0.1392 0.615(9) Uiso R . P 2 2 .
H1043 H 0.4110 -0.0015 0.6767 0.1394 0.615(9) Uiso R . P 2 2 .
H1042 H 0.5404 -0.0075 0.6798 0.1393 0.615(9) Uiso R . P 2 2 .
H1052 H 0.4357 -0.0348 0.6440 0.1363 0.385(9) Uiso R . P 2 1 .
H1051 H 0.5628 -0.0324 0.6630 0.1359 0.385(9) Uiso R . P 2 1 .
H1053 H 0.4543 0.0096 0.6824 0.1361 0.385(9) Uiso R . P 2 1 .
H1081 H 0.1912 0.2938 0.7412 0.0562 1.0000 Uiso R . . . . .
H1091 H 0.3674 0.2793 0.7110 0.0598 1.0000 Uiso R . . . . .
H1131 H 0.4296 0.1389 0.7600 0.0556 1.0000 Uiso R . . . . .
H1142 H 0.5526 0.2024 0.7939 0.1112 1.0000 Uiso R . . . . .
H1141 H 0.6329 0.2064 0.7600 0.1121 1.0000 Uiso R . . . . .
H1143 H 0.5123 0.2416 0.7593 0.1111 1.0000 Uiso R . . . . .
H1153 H 0.5501 0.0818 0.7943 0.1229 1.0000 Uiso R . . . . .
H1151 H 0.6455 0.0892 0.7656 0.1241 1.0000 Uiso R . . . . .
H1152 H 0.5373 0.0401 0.7589 0.1237 1.0000 Uiso R . . . . .
H1161 H 0.6777 0.1144 0.7136 0.0605 1.0000 Uiso R . . . . .
H1171 H 0.6900 0.1196 0.6543 0.0674 1.0000 Uiso R . . . . .
H1181 H 0.5384 0.1453 0.6212 0.0719 1.0000 Uiso R . . . . .
H1201 H 0.2819 0.1917 0.6555 0.0958 1.0000 Uiso R . . . . .
H1212 H 0.2387 0.1292 0.6064 0.1752 1.0000 Uiso R . . . . .
H1211 H 0.2855 0.0820 0.6374 0.1754 1.0000 Uiso R . . . . .
H1213 H 0.3629 0.1029 0.6055 0.1752 1.0000 Uiso R . . . . .
H1223 H 0.2967 0.2382 0.6000 0.1435 1.0000 Uiso R . . . . .
H1221 H 0.3818 0.2711 0.6271 0.1437 1.0000 Uiso R . . . . .
H1222 H 0.4239 0.2183 0.5988 0.1430 1.0000 Uiso R . . . . .
H1251 H 0.0516 0.2278 0.6926 0.0498 1.0000 Uiso R . . . . .
H1261 H -0.0991 0.2488 0.6598 0.0807 1.0000 Uiso R . . . . .
H1263 H -0.1170 0.2856 0.6974 0.0816 1.0000 Uiso R . . . . .
H1262 H -0.1829 0.2169 0.6887 0.0814 1.0000 Uiso R . . . . .
H1272 H -0.0041 0.1420 0.6571 0.0999 1.0000 Uiso R . . . . .
H1271 H 0.0447 0.1085 0.6910 0.1001 1.0000 Uiso R . . . . .
H1273 H -0.0816 0.1138 0.6861 0.1000 1.0000 Uiso R . . . . .
H1281 H -0.1877 0.1957 0.7415 0.0541 1.0000 Uiso R . . . . .
H1291 H -0.1923 0.1894 0.8017 0.0568 1.0000 Uiso R . . . . .
H1301 H -0.0292 0.1852 0.8325 0.0562 1.0000 Uiso R . . . . .
H1331 H 0.2658 0.2574 0.8332 0.1273 0.385(9) Uiso R . P 2 1 .
H1332 H 0.1403 0.2711 0.8372 0.1272 0.385(9) Uiso R . P 2 1 .
H1333 H 0.1988 0.2828 0.8018 0.1270 0.385(9) Uiso R . P 2 1 .
H1342 H 0.2571 0.2342 0.8469 0.1320 0.615(9) Uiso R . P 2 2 .
H1343 H 0.1304 0.2450 0.8495 0.1319 0.615(9) Uiso R . P 2 2 .
H1341 H 0.1984 0.2833 0.8201 0.1324 0.615(9) Uiso R . P 2 2 .
H1351 H 0.2362 0.1136 0.8448 0.1264 0.615(9) Uiso R . P 2 2 .
H1353 H 0.1094 0.1292 0.8506 0.1261 0.615(9) Uiso R . P 2 2 .
H1352 H 0.1472 0.0856 0.8188 0.1256 0.615(9) Uiso R . P 2 2 .
H1362 H 0.2529 0.1507 0.8535 0.1350 0.385(9) Uiso R . P 2 1 .
H1361 H 0.1258 0.1491 0.8576 0.1350 0.385(9) Uiso R . P 2 1 .
H1363 H 0.1839 0.0944 0.8349 0.1354 0.385(9) Uiso R . P 2 1 .
H1321 H 0.2285 0.1717 0.7960 0.0986 0.385(9) Uiso R . P 2 1 .
H1322 H 0.2327 0.1799 0.7964 0.0986 0.615(9) Uiso R . P 2 2 .
H1011 H 0.3819 -0.0888 0.6891 0.1077 0.385(9) Uiso R . P 2 1 .
H1012 H 0.3857 -0.1092 0.6843 0.1077 0.615(9) Uiso R . P 2 2 .
H841 H 0.1429 -0.0986 0.6581 0.0916 0.385(9) Uiso R . P 2 1 .
H842 H 0.1513 -0.0787 0.6595 0.0916 0.615(9) Uiso R . P 2 2 .
H441 H 0.3107 0.6217 0.5937 0.1256 0.615(9) Uiso R . P 2 2 .
H442 H 0.3095 0.6370 0.5953 0.1256 0.385(9) Uiso R . P 2 1 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 . O1 . B36 . 113.8(3) yes
C4 . O2 . B7 . 96.9(5) yes
O1 . C3 . O6 . 119.5(5) yes
O1 . C3 . B7 . 114.0(4) yes
O6 . C3 . B7 . 126.4(4) yes
O2 . C4 . O5 . 139.3(9) yes
O2 . C4 . B36 . 100.0(5) yes
O5 . C4 . B36 . 116.6(8) yes
O2 . B7 . N8 . 119.0(3) yes
O2 . B7 . N11 . 126.6(3) yes
N8 . B7 . N11 . 105.7(2) yes
C3 . B7 . N8 . 132.1(3) yes
C3 . B7 . N11 . 120.8(3) yes
N8 . B7 . N11 . 105.7(2) yes
B7 . N8 . C9 . 107.6(2) yes
B7 . N8 . C24 . 133.4(2) yes
C9 . N8 . C24 . 118.9(2) yes
N8 . C9 . C10 . 109.2(2) yes
N8 . C9 . H91 . 122.4 no
C10 . C9 . H91 . 128.5 no
C9 . C10 . N11 . 110.0(2) yes
C9 . C10 . H101 . 126.7 no
N11 . C10 . H101 . 123.2 no
C10 . N11 . B7 . 107.4(2) yes
C10 . N11 . C12 . 120.7(2) yes
B7 . N11 . C12 . 131.9(2) yes
N11 . C12 . C13 . 118.9(2) yes
N11 . C12 . C17 . 119.1(2) yes
C13 . C12 . C17 . 122.0(3) yes
C12 . C13 . C14 . 117.9(3) yes
C12 . C13 . C21 . 122.5(3) yes
C14 . C13 . C21 . 119.5(3) yes
C13 . C14 . C15 . 121.1(3) yes
C13 . C14 . H141 . 118.3 no
C15 . C14 . H141 . 120.7 no
C14 . C15 . C16 . 120.4(3) yes
C14 . C15 . H151 . 120.0 no
C16 . C15 . H151 . 119.6 no
C15 . C16 . C17 . 121.4(3) yes
C15 . C16 . H161 . 120.6 no
C17 . C16 . H161 . 118.0 no
C12 . C17 . C16 . 117.3(3) yes
C12 . C17 . C18 . 120.8(3) yes
C16 . C17 . C18 . 121.9(3) yes
C17 . C18 . C19 . 111.8(3) yes
C17 . C18 . C20 . 112.2(3) yes
C19 . C18 . C20 . 110.2(3) yes
C17 . C18 . H181 . 107.2 no
C19 . C18 . H181 . 108.6 no
C20 . C18 . H181 . 106.6 no
C18 . C19 . H193 . 110.0 no
C18 . C19 . H191 . 107.3 no
H193 . C19 . H191 . 109.5 no
C18 . C19 . H192 . 110.1 no
H193 . C19 . H192 . 110.8 no
H191 . C19 . H192 . 109.1 no
C18 . C20 . H201 . 106.1 no
C18 . C20 . H202 . 107.8 no
H201 . C20 . H202 . 111.0 no
C18 . C20 . H203 . 108.6 no
H201 . C20 . H203 . 110.1 no
H202 . C20 . H203 . 113.0 no
C13 . C21 . C22 . 112.2(3) yes
C13 . C21 . C23 . 110.9(3) yes
C22 . C21 . C23 . 110.3(3) yes
C13 . C21 . H211 . 107.7 no
C22 . C21 . H211 . 107.1 no
C23 . C21 . H211 . 108.4 no
C21 . C22 . H222 . 106.0 no
C21 . C22 . H221 . 107.7 no
H222 . C22 . H221 . 111.7 no
C21 . C22 . H223 . 109.3 no
H222 . C22 . H223 . 108.8 no
H221 . C22 . H223 . 113.0 no
C21 . C23 . H233 . 109.0 no
C21 . C23 . H231 . 108.5 no
H233 . C23 . H231 . 110.8 no
C21 . C23 . H232 . 109.8 no
H233 . C23 . H232 . 108.8 no
H231 . C23 . H232 . 110.0 no
N8 . C24 . C25 . 117.7(3) yes
N8 . C24 . C32 . 119.0(3) yes
C25 . C24 . C32 . 123.2(3) yes
C24 . C25 . C26 . 122.2(3) yes
C24 . C25 . C29 . 117.3(5) yes
C26 . C25 . C29 . 120.4(4) yes
C25 . C26 . C27 . 113.6(4) yes
C25 . C26 . C28 . 110.3(5) yes
C27 . C26 . C28 . 110.9(4) yes
C25 . C26 . H261 . 107.1 no
C27 . C26 . H261 . 108.1 no
C28 . C26 . H261 . 106.4 no
C26 . C27 . H271 . 107.1 no
C26 . C27 . H273 . 108.6 no
H271 . C27 . H273 . 110.6 no
C26 . C27 . H272 . 107.3 no
H271 . C27 . H272 . 112.8 no
H273 . C27 . H272 . 110.3 no
C26 . C28 . H282 . 109.9 no
C26 . C28 . H281 . 105.6 no
H282 . C28 . H281 . 109.5 no
C26 . C28 . H283 . 109.3 no
H282 . C28 . H283 . 112.0 no
H281 . C28 . H283 . 110.3 no
C25 . C29 . C30 . 121.0(5) yes
C25 . C29 . H291 . 118.8 no
C30 . C29 . H291 . 120.2 no
C29 . C30 . C31 . 120.8(4) yes
C29 . C30 . H301 . 118.8 no
C31 . C30 . H301 . 120.3 no
C30 . C31 . C32 . 121.2(5) yes
C30 . C31 . H311 . 120.9 no
C32 . C31 . H311 . 117.9 no
C31 . C32 . C24 . 116.4(4) yes
C31 . C32 . C33 . 121.9(4) yes
C24 . C32 . C33 . 121.7(3) yes
C32 . C33 . C34 . 115.0(4) yes
C32 . C33 . C35 . 112.2(4) yes
C34 . C33 . C35 . 107.9(3) yes
C32 . C33 . H331 . 106.2 no
C34 . C33 . H331 . 108.4 no
C35 . C33 . H331 . 106.7 no
C33 . C34 . H341 . 109.0 no
C33 . C34 . H343 . 105.2 no
H341 . C34 . H343 . 110.7 no
C33 . C34 . H342 . 107.9 no
H341 . C34 . H342 . 112.9 no
H343 . C34 . H342 . 110.8 no
C33 . C35 . H352 . 113.1 no
C33 . C35 . H351 . 107.5 no
H352 . C35 . H351 . 110.7 no
C33 . C35 . H353 . 106.3 no
H352 . C35 . H353 . 110.7 no
H351 . C35 . H353 . 108.4 no
C4 . B36 . N37 . 126.7(4) yes
C4 . B36 . N54 . 118.3(3) yes
N37 . B36 . N54 . 106.3(3) yes
O1 . B36 . N37 . 126.2(3) yes
O1 . B36 . N54 . 126.2(3) yes
N37 . B36 . N54 . 106.3(3) yes
B36 . N37 . C38 . 133.5(2) yes
B36 . N37 . C52 . 107.3(3) yes
C38 . N37 . C52 . 119.2(3) yes
N37 . C38 . C39 . 119.5(3) yes
N37 . C38 . C43 . 119.0(4) yes
C39 . C38 . C43 . 121.4(4) yes
C38 . C39 . C40 . 117.9(4) yes
C38 . C39 . C49 . 120.7(3) yes
C40 . C39 . C49 . 121.4(4) yes
C39 . C40 . C41 . 120.9(5) yes
C39 . C40 . H401 . 117.2 no
C41 . C40 . H401 . 121.9 no
C40 . C41 . C42 . 121.1(4) yes
C40 . C41 . H411 . 120.0 no
C42 . C41 . H411 . 118.9 no
C41 . C42 . C43 . 121.3(4) yes
C41 . C42 . H421 . 120.8 no
C43 . C42 . H421 . 117.9 no
C42 . C43 . C38 . 117.5(5) yes
C42 . C43 . C44 . 121.6(4) yes
C38 . C43 . C44 . 120.9(4) yes
C43 . C44 . C45 . 103.5(9) yes
C43 . C44 . C48 . 104.6(9) yes
C45 . C44 . C48 . 108.84(7) yes
C43 . C44 . H442 . 113.2 no
C45 . C44 . H442 . 111.7 no
C48 . C44 . H442 . 114.2 no
C43 . C44 . C46 . 118.1(7) yes
C43 . C44 . C47 . 113.7(6) yes
C46 . C44 . C47 . 108.83(7) yes
C43 . C44 . H441 . 104.7 no
C46 . C44 . H441 . 104.9 no
C47 . C44 . H441 . 105.3 no
C44 . C45 . H451 . 109.3 no
C44 . C45 . H452 . 109.0 no
H451 . C45 . H452 . 109.3 no
C44 . C45 . H453 . 109.4 no
H451 . C45 . H453 . 110.0 no
H452 . C45 . H453 . 109.9 no
C44 . C46 . H463 . 108.4 no
C44 . C46 . H461 . 107.6 no
H463 . C46 . H461 . 109.3 no
C44 . C46 . H462 . 111.3 no
H463 . C46 . H462 . 111.1 no
H461 . C46 . H462 . 109.0 no
C44 . C47 . H471 . 107.5 no
C44 . C47 . H472 . 108.1 no
H471 . C47 . H472 . 110.6 no
C44 . C47 . H473 . 107.1 no
H471 . C47 . H473 . 111.1 no
H472 . C47 . H473 . 112.2 no
C44 . C48 . H482 . 111.2 no
C44 . C48 . H483 . 110.7 no
H482 . C48 . H483 . 108.6 no
C44 . C48 . H481 . 107.3 no
H482 . C48 . H481 . 110.6 no
H483 . C48 . H481 . 108.4 no
C39 . C49 . C50 . 112.8(3) yes
C39 . C49 . C51 . 111.1(3) yes
C50 . C49 . C51 . 109.7(3) yes
C39 . C49 . H491 . 108.6 no
C50 . C49 . H491 . 106.8 no
C51 . C49 . H491 . 107.6 no
C49 . C50 . H503 . 110.5 no
C49 . C50 . H501 . 109.7 no
H503 . C50 . H501 . 109.9 no
C49 . C50 . H502 . 108.2 no
H503 . C50 . H502 . 109.8 no
H501 . C50 . H502 . 108.7 no
C49 . C51 . H511 . 110.0 no
C49 . C51 . H512 . 109.9 no
H511 . C51 . H512 . 110.2 no
C49 . C51 . H513 . 108.5 no
H511 . C51 . H513 . 108.5 no
H512 . C51 . H513 . 109.8 no
N37 . C52 . C53 . 109.3(3) yes
N37 . C52 . H521 . 124.7 no
C53 . C52 . H521 . 126.0 no
C52 . C53 . N54 . 110.6(3) yes
C52 . C53 . H531 . 126.1 no
N54 . C53 . H531 . 123.3 no
C53 . N54 . B36 . 106.5(3) yes
C53 . N54 . C55 . 120.1(2) yes
B36 . N54 . C55 . 133.3(3) yes
N54 . C55 . C56 . 118.9(3) yes
N54 . C55 . C60 . 119.4(3) yes
C56 . C55 . C60 . 121.5(3) yes
C55 . C56 . C57 . 117.0(3) yes
C55 . C56 . C64 . 121.0(3) yes
C57 . C56 . C64 . 122.0(3) yes
C56 . C57 . C58 . 121.4(3) yes
C56 . C57 . H571 . 117.9 no
C58 . C57 . H571 . 120.7 no
C57 . C58 . C59 . 120.4(3) yes
C57 . C58 . H581 . 120.0 no
C59 . C58 . H581 . 119.6 no
C58 . C59 . C60 . 121.0(4) yes
C58 . C59 . H591 . 120.3 no
C60 . C59 . H591 . 118.7 no
C59 . C60 . C55 . 118.7(3) yes
C59 . C60 . C61 . 119.2(3) yes
C55 . C60 . C61 . 122.2(3) yes
C60 . C61 . C62 . 111.5(4) yes
C60 . C61 . C63 . 110.3(5) yes
C62 . C61 . C63 . 111.6(5) yes
C60 . C61 . H611 . 107.9 no
C62 . C61 . H611 . 107.2 no
C63 . C61 . H611 . 108.2 no
C61 . C62 . H622 . 108.9 no
C61 . C62 . H621 . 108.7 no
H622 . C62 . H621 . 109.9 no
C61 . C62 . H623 . 109.6 no
H622 . C62 . H623 . 108.8 no
H621 . C62 . H623 . 111.0 no
C61 . C63 . H633 . 110.9 no
C61 . C63 . H631 . 107.6 no
H633 . C63 . H631 . 109.7 no
C61 . C63 . H632 . 107.6 no
H633 . C63 . H632 . 109.8 no
H631 . C63 . H632 . 111.2 no
C56 . C64 . C65 . 112.2(3) yes
C56 . C64 . C66 . 112.1(4) yes
C65 . C64 . C66 . 109.0(4) yes
C56 . C64 . H641 . 108.8 no
C65 . C64 . H641 . 108.8 no
C66 . C64 . H641 . 105.7 no
C64 . C65 . H651 . 110.0 no
C64 . C65 . H653 . 104.3 no
H651 . C65 . H653 . 108.0 no
C64 . C65 . H652 . 110.0 no
H651 . C65 . H652 . 114.0 no
H653 . C65 . H652 . 110.1 no
C64 . C66 . H662 . 108.6 no
C64 . C66 . H661 . 108.4 no
H662 . C66 . H661 . 110.7 no
C64 . C66 . H663 . 107.1 no
H662 . C66 . H663 . 109.8 no
H661 . C66 . H663 . 112.0 no
O67 . C69 . O72 . 137.8(8) yes
O67 . C69 . B106 . 116.5(7) yes
O72 . C69 . B106 . 101.7(5) yes
O68 . C70 . O71 . 117.4(6) yes
O68 . C70 . B73 . 127.8(5) yes
O71 . C70 . B73 . 114.8(5) yes
C70 . O71 . B106 . 116.1(4) yes
C69 . O72 . B73 . 98.2(5) yes
C70 . B73 . N74 . 132.6(4) yes
C70 . B73 . N91 . 120.7(4) yes
N74 . B73 . N91 . 105.6(3) yes
O72 . B73 . N74 . 118.3(4) yes
O72 . B73 . N91 . 126.7(4) yes
N74 . B73 . N91 . 105.6(3) yes
B73 . N74 . C75 . 133.6(2) yes
B73 . N74 . C89 . 107.2(2) yes
C75 . N74 . C89 . 119.2(2) yes
N74 . C75 . C76 . 118.1(3) yes
N74 . C75 . C80 . 118.9(3) yes
C76 . C75 . C80 . 122.9(3) yes
C75 . C76 . C77 . 117.2(4) yes
C75 . C76 . C84 . 122.0(3) yes
C77 . C76 . C84 . 120.8(4) yes
C76 . C77 . C78 . 121.2(4) yes
C76 . C77 . H771 . 119.0 no
C78 . C77 . H771 . 119.8 no
C77 . C78 . C79 . 120.3(4) yes
C77 . C78 . H781 . 120.3 no
C79 . C78 . H781 . 119.5 no
C78 . C79 . C80 . 121.4(4) yes
C78 . C79 . H791 . 119.5 no
C80 . C79 . H791 . 119.1 no
C79 . C80 . C75 . 117.1(3) yes
C79 . C80 . C81 . 121.4(4) yes
C75 . C80 . C81 . 121.4(3) yes
C80 . C81 . C82 . 111.4(3) yes
C80 . C81 . C83 . 114.1(4) yes
C82 . C81 . C83 . 108.4(3) yes
C80 . C81 . H811 . 106.0 no
C82 . C81 . H811 . 106.8 no
C83 . C81 . H811 . 109.9 no
C81 . C82 . H821 . 110.7 no
C81 . C82 . H822 . 108.4 no
H821 . C82 . H822 . 110.8 no
C81 . C82 . H823 . 107.0 no
H821 . C82 . H823 . 111.3 no
H822 . C82 . H823 . 108.4 no
C81 . C83 . H832 . 108.4 no
C81 . C83 . H833 . 112.2 no
H832 . C83 . H833 . 108.4 no
C81 . C83 . H831 . 108.5 no
H832 . C83 . H831 . 108.6 no
H833 . C83 . H831 . 110.7 no
C76 . C84 . C86 . 106.8(7) yes
C76 . C84 . C87 . 108.1(7) yes
C86 . C84 . C87 . 108.85(7) yes
C76 . C84 . H841 . 112.1 no
C86 . C84 . H841 . 108.3 no
C87 . C84 . H841 . 112.6 no
C76 . C84 . C85 . 113.9(5) yes
C76 . C84 . C88 . 114.7(4) yes
C85 . C84 . C88 . 108.84(7) yes
C76 . C84 . H842 . 106.7 no
C85 . C84 . H842 . 105.8 no
C88 . C84 . H842 . 106.3 no
C84 . C85 . H851 . 109.4 no
C84 . C85 . H853 . 111.4 no
H851 . C85 . H853 . 112.0 no
C84 . C85 . H852 . 107.1 no
H851 . C85 . H852 . 108.2 no
H853 . C85 . H852 . 108.5 no
C84 . C86 . H862 . 111.5 no
C84 . C86 . H861 . 107.2 no
H862 . C86 . H861 . 111.1 no
C84 . C86 . H863 . 105.0 no
H862 . C86 . H863 . 111.1 no
H861 . C86 . H863 . 110.7 no
C84 . C87 . H873 . 110.5 no
C84 . C87 . H871 . 106.4 no
H873 . C87 . H871 . 111.8 no
C84 . C87 . H872 . 109.0 no
H873 . C87 . H872 . 109.4 no
H871 . C87 . H872 . 109.6 no
C84 . C88 . H881 . 107.7 no
C84 . C88 . H882 . 103.9 no
H881 . C88 . H882 . 110.5 no
C84 . C88 . H883 . 110.9 no
H881 . C88 . H883 . 111.9 no
H882 . C88 . H883 . 111.7 no
N74 . C89 . C90 . 109.3(3) yes
N74 . C89 . H891 . 122.4 no
C90 . C89 . H891 . 128.2 no
C89 . C90 . N91 . 109.7(3) yes
C89 . C90 . H901 . 127.5 no
N91 . C90 . H901 . 122.8 no
C90 . N91 . B73 . 108.3(3) yes
C90 . N91 . C92 . 119.8(2) yes
B73 . N91 . C92 . 131.8(3) yes
N91 . C92 . C93 . 118.7(3) yes
N91 . C92 . C100 . 118.0(3) yes
C93 . C92 . C100 . 123.2(3) yes
C92 . C93 . C94 . 123.4(3) yes
C92 . C93 . C97 . 116.6(4) yes
C94 . C93 . C97 . 119.9(4) yes
C93 . C94 . C95 . 112.1(5) yes
C93 . C94 . C96 . 111.8(4) yes
C95 . C94 . C96 . 110.3(4) yes
C93 . C94 . H941 . 106.2 no
C95 . C94 . H941 . 109.6 no
C96 . C94 . H941 . 106.5 no
C94 . C95 . H951 . 109.7 no
C94 . C95 . H953 . 107.5 no
H951 . C95 . H953 . 110.1 no
C94 . C95 . H952 . 108.6 no
H951 . C95 . H952 . 110.6 no
H953 . C95 . H952 . 110.4 no
C94 . C96 . H962 . 108.7 no
C94 . C96 . H961 . 105.9 no
H962 . C96 . H961 . 111.2 no
C94 . C96 . H963 . 106.4 no
H962 . C96 . H963 . 112.2 no
H961 . C96 . H963 . 112.1 no
C93 . C97 . C98 . 120.7(5) yes
C93 . C97 . H971 . 118.3 no
C98 . C97 . H971 . 121.0 no
C97 . C98 . C99 . 120.9(4) yes
C97 . C98 . H981 . 118.7 no
C99 . C98 . H981 . 120.4 no
C98 . C99 . C100 . 120.5(5) yes
C98 . C99 . H991 . 119.2 no
C100 . C99 . H991 . 120.3 no
C92 . C100 . C99 . 118.1(5) yes
C92 . C100 . C101 . 122.6(4) yes
C99 . C100 . C101 . 119.2(5) yes
C100 . C101 . C102 . 129.4(7) yes
C100 . C101 . C105 . 115.4(10) yes
C102 . C101 . C105 . 108.83(7) yes
C100 . C101 . H1011 . 98.0 no
C102 . C101 . H1011 . 100.6 no
C105 . C101 . H1011 . 96.3 no
C100 . C101 . C103 . 105.3(6) yes
C100 . C101 . C104 . 111.1(8) yes
C103 . C101 . C104 . 108.85(7) yes
C100 . C101 . H1012 . 110.2 no
C103 . C101 . H1012 . 110.5 no
C104 . C101 . H1012 . 110.8 no
C101 . C102 . H1021 . 108.5 no
C101 . C102 . H1022 . 106.1 no
H1021 . C102 . H1022 . 112.4 no
C101 . C102 . H1023 . 109.0 no
H1021 . C102 . H1023 . 110.8 no
H1022 . C102 . H1023 . 109.9 no
C101 . C103 . H1032 . 111.4 no
C101 . C103 . H1033 . 109.2 no
H1032 . C103 . H1033 . 111.3 no
C101 . C103 . H1031 . 106.6 no
H1032 . C103 . H1031 . 109.5 no
H1033 . C103 . H1031 . 108.7 no
C101 . C104 . H1041 . 110.5 no
C101 . C104 . H1043 . 106.1 no
H1041 . C104 . H1043 . 112.0 no
C101 . C104 . H1042 . 109.0 no
H1041 . C104 . H1042 . 110.8 no
H1043 . C104 . H1042 . 108.3 no
C101 . C105 . H1052 . 108.1 no
C101 . C105 . H1051 . 104.0 no
H1052 . C105 . H1051 . 111.2 no
C101 . C105 . H1053 . 108.8 no
H1052 . C105 . H1053 . 112.6 no
H1051 . C105 . H1053 . 111.8 no
O71 . B106 . N107 . 127.6(3) yes
O71 . B106 . N110 . 124.3(3) yes
N107 . B106 . N110 . 106.0(3) yes
C69 . B106 . N107 . 119.9(3) yes
C69 . B106 . N110 . 127.3(3) yes
N107 . B106 . N110 . 106.0(3) yes
B106 . N107 . C108 . 107.2(2) yes
B106 . N107 . C123 . 132.7(3) yes
C108 . N107 . C123 . 120.0(2) yes
N107 . C108 . C109 . 110.0(3) yes
N107 . C108 . H1081 . 121.6 no
C109 . C108 . H1081 . 128.3 no
C108 . C109 . N110 . 109.3(3) yes
C108 . C109 . H1091 . 126.5 no
N110 . C109 . H1091 . 124.2 no
C109 . N110 . B106 . 107.5(2) yes
C109 . N110 . C111 . 118.6(2) yes
B106 . N110 . C111 . 133.8(2) yes
N110 . C111 . C112 . 118.7(2) yes
N110 . C111 . C119 . 119.1(3) yes
C112 . C111 . C119 . 122.0(3) yes
C111 . C112 . C113 . 121.8(3) yes
C111 . C112 . C116 . 117.4(3) yes
C113 . C112 . C116 . 120.8(3) yes
C112 . C113 . C114 . 110.3(3) yes
C112 . C113 . C115 . 112.4(3) yes
C114 . C113 . C115 . 110.6(3) yes
C112 . C113 . H1131 . 106.5 no
C114 . C113 . H1131 . 107.4 no
C115 . C113 . H1131 . 109.4 no
C113 . C114 . H1142 . 109.7 no
C113 . C114 . H1141 . 105.6 no
H1142 . C114 . H1141 . 111.4 no
C113 . C114 . H1143 . 108.8 no
H1142 . C114 . H1143 . 111.2 no
H1141 . C114 . H1143 . 109.9 no
C113 . C115 . H1153 . 107.5 no
C113 . C115 . H1151 . 105.2 no
H1153 . C115 . H1151 . 110.9 no
C113 . C115 . H1152 . 109.0 no
H1153 . C115 . H1152 . 109.7 no
H1151 . C115 . H1152 . 114.2 no
C112 . C116 . C117 . 121.4(3) yes
C112 . C116 . H1161 . 118.9 no
C117 . C116 . H1161 . 119.6 no
C116 . C117 . C118 . 120.0(3) yes
C116 . C117 . H1171 . 120.5 no
C118 . C117 . H1171 . 119.5 no
C117 . C118 . C119 . 120.9(3) yes
C117 . C118 . H1181 . 120.8 no
C119 . C118 . H1181 . 118.3 no
C111 . C119 . C118 . 118.2(3) yes
C111 . C119 . C120 . 121.6(3) yes
C118 . C119 . C120 . 120.1(3) yes
C119 . C120 . C121 . 110.2(4) yes
C119 . C120 . C122 . 113.6(4) yes
C121 . C120 . C122 . 109.6(4) yes
C119 . C120 . H1201 . 106.6 no
C121 . C120 . H1201 . 108.3 no
C122 . C120 . H1201 . 108.4 no
C120 . C121 . H1212 . 107.7 no
C120 . C121 . H1211 . 107.7 no
H1212 . C121 . H1211 . 113.7 no
C120 . C121 . H1213 . 105.2 no
H1212 . C121 . H1213 . 110.6 no
H1211 . C121 . H1213 . 111.4 no
C120 . C122 . H1223 . 108.9 no
C120 . C122 . H1221 . 108.1 no
H1223 . C122 . H1221 . 111.5 no
C120 . C122 . H1222 . 109.3 no
H1223 . C122 . H1222 . 108.4 no
H1221 . C122 . H1222 . 110.5 no
N107 . C123 . C124 . 119.3(2) yes
N107 . C123 . C131 . 118.9(3) yes
C124 . C123 . C131 . 121.7(3) yes
C123 . C124 . C125 . 120.9(3) yes
C123 . C124 . C128 . 117.7(3) yes
C125 . C124 . C128 . 121.4(3) yes
C124 . C125 . C126 . 112.9(3) yes
C124 . C125 . C127 . 111.2(3) yes
C126 . C125 . C127 . 110.0(3) yes
C124 . C125 . H1251 . 107.9 no
C126 . C125 . H1251 . 107.3 no
C127 . C125 . H1251 . 107.3 no
C125 . C126 . H1261 . 106.8 no
C125 . C126 . H1263 . 109.0 no
H1261 . C126 . H1263 . 111.9 no
C125 . C126 . H1262 . 109.1 no
H1261 . C126 . H1262 . 110.3 no
H1263 . C126 . H1262 . 109.6 no
C125 . C127 . H1272 . 109.6 no
C125 . C127 . H1271 . 111.4 no
H1272 . C127 . H1271 . 110.5 no
C125 . C127 . H1273 . 107.4 no
H1272 . C127 . H1273 . 110.6 no
H1271 . C127 . H1273 . 107.3 no
C124 . C128 . C129 . 121.3(3) yes
C124 . C128 . H1281 . 119.0 no
C129 . C128 . H1281 . 119.8 no
C128 . C129 . C130 . 120.2(3) yes
C128 . C129 . H1291 . 120.6 no
C130 . C129 . H1291 . 119.2 no
C129 . C130 . C131 . 120.7(3) yes
C129 . C130 . H1301 . 120.9 no
C131 . C130 . H1301 . 118.4 no
C123 . C131 . C130 . 118.3(3) yes
C123 . C131 . C132 . 121.4(3) yes
C130 . C131 . C132 . 120.2(3) yes
C131 . C132 . C133 . 105.1(7) yes
C131 . C132 . C136 . 122.2(8) yes
C133 . C132 . C136 . 108.83(7) yes
C131 . C132 . H1321 . 106.6 no
C133 . C132 . H1321 . 106.7 no
C136 . C132 . H1321 . 106.5 no
C131 . C132 . C134 . 113.8(5) yes
C131 . C132 . C135 . 107.1(5) yes
C134 . C132 . C135 . 108.88(7) yes
C131 . C132 . H1322 . 109.5 no
C134 . C132 . H1322 . 108.4 no
C135 . C132 . H1322 . 109.1 no
C132 . C133 . H1331 . 109.0 no
C132 . C133 . H1332 . 110.1 no
H1331 . C133 . H1332 . 109.9 no
C132 . C133 . H1333 . 109.0 no
H1331 . C133 . H1333 . 108.9 no
H1332 . C133 . H1333 . 109.9 no
C132 . C134 . H1342 . 106.4 no
C132 . C134 . H1343 . 106.4 no
H1342 . C134 . H1343 . 108.8 no
C132 . C134 . H1341 . 110.7 no
H1342 . C134 . H1341 . 112.0 no
H1343 . C134 . H1341 . 112.3 no
C132 . C135 . H1351 . 110.3 no
C132 . C135 . H1353 . 107.3 no
H1351 . C135 . H1353 . 111.6 no
C132 . C135 . H1352 . 106.4 no
H1351 . C135 . H1352 . 111.1 no
H1353 . C135 . H1352 . 109.9 no
C132 . C136 . H1362 . 108.1 no
C132 . C136 . H1361 . 107.5 no
H1362 . C136 . H1361 . 109.3 no
C132 . C136 . H1363 . 108.5 no
H1362 . C136 . H1363 . 112.2 no
H1361 . C136 . H1363 . 111.1 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C3 . 1.375(6) yes
O1 . B36 . 1.469(4) yes
O2 . C4 . 1.328(10) yes
O2 . B7 . 1.542(6) yes
C3 . O6 . 1.177(6) yes
C3 . B7 . 1.597(6) yes
C4 . O5 . 1.023(10) yes
C4 . B36 . 1.876(9) yes
B7 . N8 . 1.420(4) yes
B7 . N11 . 1.424(4) yes
B7 . N8 . 1.420(4) yes
B7 . N11 . 1.424(4) yes
N8 . C9 . 1.399(3) yes
N8 . C24 . 1.439(4) yes
C9 . C10 . 1.333(4) yes
C9 . H91 . 0.957 no
C10 . N11 . 1.388(3) yes
C10 . H101 . 0.966 no
N11 . C12 . 1.439(3) yes
C12 . C13 . 1.391(4) yes
C12 . C17 . 1.409(4) yes
C13 . C14 . 1.399(4) yes
C13 . C21 . 1.510(4) yes
C14 . C15 . 1.371(5) yes
C14 . H141 . 0.986 no
C15 . C16 . 1.373(5) yes
C15 . H151 . 0.976 no
C16 . C17 . 1.395(4) yes
C16 . H161 . 0.956 no
C17 . C18 . 1.509(4) yes
C18 . C19 . 1.529(5) yes
C18 . C20 . 1.544(5) yes
C18 . H181 . 1.005 no
C19 . H193 . 0.984 no
C19 . H191 . 1.000 no
C19 . H192 . 0.977 no
C20 . H201 . 0.975 no
C20 . H202 . 0.999 no
C20 . H203 . 0.998 no
C21 . C22 . 1.543(5) yes
C21 . C23 . 1.530(6) yes
C21 . H211 . 0.999 no
C22 . H222 . 0.975 no
C22 . H221 . 0.994 no
C22 . H223 . 0.990 no
C23 . H233 . 0.987 no
C23 . H231 . 0.984 no
C23 . H232 . 0.983 no
C24 . C25 . 1.397(5) yes
C24 . C32 . 1.398(5) yes
C25 . C26 . 1.506(7) yes
C25 . C29 . 1.390(5) yes
C26 . C27 . 1.529(6) yes
C26 . C28 . 1.526(7) yes
C26 . H261 . 1.008 no
C27 . H271 . 0.997 no
C27 . H273 . 0.982 no
C27 . H272 . 0.981 no
C28 . H282 . 0.975 no
C28 . H281 . 0.980 no
C28 . H283 . 0.978 no
C29 . C30 . 1.364(9) yes
C29 . H291 . 0.958 no
C30 . C31 . 1.379(8) yes
C30 . H301 . 0.949 no
C31 . C32 . 1.400(5) yes
C31 . H311 . 0.929 no
C32 . C33 . 1.498(6) yes
C33 . C34 . 1.525(6) yes
C33 . C35 . 1.538(5) yes
C33 . H331 . 1.025 no
C34 . H341 . 0.994 no
C34 . H343 . 0.988 no
C34 . H342 . 0.994 no
C35 . H352 . 1.010 no
C35 . H351 . 0.981 no
C35 . H353 . 0.996 no
B36 . N37 . 1.415(4) yes
B36 . N54 . 1.425(4) yes
B36 . N37 . 1.415(4) yes
B36 . N54 . 1.425(4) yes
N37 . C38 . 1.433(4) yes
N37 . C52 . 1.398(4) yes
C38 . C39 . 1.387(5) yes
C38 . C43 . 1.399(5) yes
C39 . C40 . 1.410(5) yes
C39 . C49 . 1.499(5) yes
C40 . C41 . 1.356(7) yes
C40 . H401 . 0.936 no
C41 . C42 . 1.341(8) yes
C41 . H411 . 0.964 no
C42 . C43 . 1.413(7) yes
C42 . H421 . 0.941 no
C43 . C44 . 1.510(8) yes
C44 . C45 . 1.544(7) yes
C44 . C48 . 1.556(6) yes
C44 . H442 . 0.950 no
C44 . C46 . 1.556(6) yes
C44 . C47 . 1.548(6) yes
C44 . H441 . 0.950 no
C45 . H451 . 0.964 no
C45 . H452 . 0.968 no
C45 . H453 . 0.962 no
C46 . H463 . 0.965 no
C46 . H461 . 0.968 no
C46 . H462 . 0.966 no
C47 . H471 . 0.975 no
C47 . H472 . 0.980 no
C47 . H473 . 0.979 no
C48 . H482 . 0.980 no
C48 . H483 . 0.973 no
C48 . H481 . 0.977 no
C49 . C50 . 1.527(6) yes
C49 . C51 . 1.526(5) yes
C49 . H491 . 1.015 no
C50 . H503 . 0.994 no
C50 . H501 . 0.981 no
C50 . H502 . 0.987 no
C51 . H511 . 0.979 no
C51 . H512 . 0.983 no
C51 . H513 . 1.005 no
C52 . C53 . 1.321(5) yes
C52 . H521 . 0.958 no
C53 . N54 . 1.393(4) yes
C53 . H531 . 0.944 no
N54 . C55 . 1.432(4) yes
C55 . C56 . 1.408(4) yes
C55 . C60 . 1.386(5) yes
C56 . C57 . 1.401(5) yes
C56 . C64 . 1.495(6) yes
C57 . C58 . 1.373(6) yes
C57 . H571 . 0.945 no
C58 . C59 . 1.360(5) yes
C58 . H581 . 0.970 no
C59 . C60 . 1.391(5) yes
C59 . H591 . 0.977 no
C60 . C61 . 1.510(5) yes
C61 . C62 . 1.538(8) yes
C61 . C63 . 1.522(8) yes
C61 . H611 . 1.019 no
C62 . H622 . 0.991 no
C62 . H621 . 0.983 no
C62 . H623 . 0.984 no
C63 . H633 . 0.975 no
C63 . H631 . 0.997 no
C63 . H632 . 0.980 no
C64 . C65 . 1.505(6) yes
C64 . C66 . 1.551(6) yes
C64 . H641 . 1.010 no
C65 . H651 . 0.995 no
C65 . H653 . 1.003 no
C65 . H652 . 1.001 no
C66 . H662 . 0.998 no
C66 . H661 . 0.988 no
C66 . H663 . 1.002 no
O67 . C69 . 1.042(9) yes
O68 . C70 . 1.152(8) yes
C69 . O72 . 1.320(9) yes
C69 . B106 . 1.867(9) yes
C70 . O71 . 1.366(7) yes
C70 . B73 . 1.580(7) yes
O71 . B106 . 1.469(5) yes
O72 . B73 . 1.530(6) yes
B73 . N74 . 1.435(4) yes
B73 . N91 . 1.411(4) yes
B73 . N74 . 1.435(4) yes
B73 . N91 . 1.411(4) yes
N74 . C75 . 1.434(4) yes
N74 . C89 . 1.402(4) yes
C75 . C76 . 1.397(5) yes
C75 . C80 . 1.394(5) yes
C76 . C77 . 1.402(5) yes
C76 . C84 . 1.501(6) yes
C77 . C78 . 1.373(7) yes
C77 . H771 . 0.972 no
C78 . C79 . 1.374(7) yes
C78 . H781 . 0.976 no
C79 . C80 . 1.400(5) yes
C79 . H791 . 0.989 no
C80 . C81 . 1.512(5) yes
C81 . C82 . 1.529(5) yes
C81 . C83 . 1.524(6) yes
C81 . H811 . 1.008 no
C82 . H821 . 0.993 no
C82 . H822 . 1.004 no
C82 . H823 . 1.011 no
C83 . H832 . 1.003 no
C83 . H833 . 1.016 no
C83 . H831 . 1.028 no
C84 . C86 . 1.527(6) yes
C84 . C87 . 1.553(6) yes
C84 . H841 . 0.950 no
C84 . C85 . 1.550(6) yes
C84 . C88 . 1.536(6) yes
C84 . H842 . 0.950 no
C85 . H851 . 0.993 no
C85 . H853 . 0.976 no
C85 . H852 . 0.992 no
C86 . H862 . 0.983 no
C86 . H861 . 0.972 no
C86 . H863 . 0.984 no
C87 . H873 . 0.973 no
C87 . H871 . 0.981 no
C87 . H872 . 0.980 no
C88 . H881 . 0.978 no
C88 . H882 . 0.976 no
C88 . H883 . 0.982 no
C89 . C90 . 1.336(4) yes
C89 . H891 . 0.981 no
C90 . N91 . 1.389(4) yes
C90 . H901 . 0.996 no
N91 . C92 . 1.445(4) yes
C92 . C93 . 1.388(6) yes
C92 . C100 . 1.384(5) yes
C93 . C94 . 1.496(6) yes
C93 . C97 . 1.401(5) yes
C94 . C95 . 1.527(7) yes
C94 . C96 . 1.546(7) yes
C94 . H941 . 1.029 no
C95 . H951 . 0.989 no
C95 . H953 . 0.974 no
C95 . H952 . 0.989 no
C96 . H962 . 0.991 no
C96 . H961 . 1.015 no
C96 . H963 . 0.984 no
C97 . C98 . 1.380(9) yes
C97 . H971 . 0.964 no
C98 . C99 . 1.364(9) yes
C98 . H981 . 0.978 no
C99 . C100 . 1.382(7) yes
C99 . H991 . 0.956 no
C100 . C101 . 1.508(7) yes
C101 . C102 . 1.522(6) yes
C101 . C105 . 1.536(7) yes
C101 . H1011 . 0.950 no
C101 . C103 . 1.571(6) yes
C101 . C104 . 1.525(6) yes
C101 . H1012 . 0.950 no
C102 . H1021 . 0.976 no
C102 . H1022 . 0.971 no
C102 . H1023 . 0.967 no
C103 . H1032 . 0.965 no
C103 . H1033 . 0.978 no
C103 . H1031 . 0.964 no
C104 . H1041 . 0.996 no
C104 . H1043 . 0.992 no
C104 . H1042 . 1.011 no
C105 . H1052 . 1.063 no
C105 . H1051 . 1.064 no
C105 . H1053 . 1.085 no
B106 . N107 . 1.420(4) yes
B106 . N110 . 1.417(4) yes
B106 . N107 . 1.420(4) yes
B106 . N110 . 1.417(4) yes
N107 . C108 . 1.389(4) yes
N107 . C123 . 1.437(4) yes
C108 . C109 . 1.328(5) yes
C108 . H1081 . 0.973 no
C109 . N110 . 1.396(4) yes
C109 . H1091 . 0.990 no
N110 . C111 . 1.435(3) yes
C111 . C112 . 1.407(4) yes
C111 . C119 . 1.393(4) yes
C112 . C113 . 1.509(4) yes
C112 . C116 . 1.395(4) yes
C113 . C114 . 1.527(5) yes
C113 . C115 . 1.526(5) yes
C113 . H1131 . 1.034 no
C114 . H1142 . 1.008 no
C114 . H1141 . 1.026 no
C114 . H1143 . 1.014 no
C115 . H1153 . 0.996 no
C115 . H1151 . 1.009 no
C115 . H1152 . 1.023 no
C116 . C117 . 1.375(5) yes
C116 . H1161 . 1.000 no
C117 . C118 . 1.386(5) yes
C117 . H1171 . 0.967 no
C118 . C119 . 1.389(5) yes
C118 . H1181 . 0.973 no
C119 . C120 . 1.496(5) yes
C120 . C121 . 1.537(8) yes
C120 . C122 . 1.519(6) yes
C120 . H1201 . 1.030 no
C121 . H1212 . 0.998 no
C121 . H1211 . 0.995 no
C121 . H1213 . 0.998 no
C122 . H1223 . 1.009 no
C122 . H1221 . 0.993 no
C122 . H1222 . 1.013 no
C123 . C124 . 1.397(4) yes
C123 . C131 . 1.400(4) yes
C124 . C125 . 1.520(4) yes
C124 . C128 . 1.396(4) yes
C125 . C126 . 1.532(4) yes
C125 . C127 . 1.536(5) yes
C125 . H1251 . 1.047 no
C126 . H1261 . 1.021 no
C126 . H1263 . 1.015 no
C126 . H1262 . 1.028 no
C127 . H1272 . 0.982 no
C127 . H1271 . 0.999 no
C127 . H1273 . 0.978 no
C128 . C129 . 1.379(5) yes
C128 . H1281 . 1.000 no
C129 . C130 . 1.376(5) yes
C129 . H1291 . 1.004 no
C130 . C131 . 1.396(4) yes
C130 . H1301 . 0.991 no
C131 . C132 . 1.509(5) yes
C132 . C133 . 1.558(7) yes
C132 . C136 . 1.538(7) yes
C132 . H1321 . 0.950 no
C132 . C134 . 1.529(6) yes
C132 . C135 . 1.558(6) yes
C132 . H1322 . 0.950 no
C133 . H1331 . 0.974 no
C133 . H1332 . 0.978 no
C133 . H1333 . 0.977 no
C134 . H1342 . 0.983 no
C134 . H1343 . 0.984 no
C134 . H1341 . 0.992 no
C135 . H1351 . 0.983 no
C135 . H1353 . 0.988 no
C135 . H1352 . 0.984 no
C136 . H1362 . 0.976 no
C136 . H1361 . 0.978 no
C136 . H1363 . 0.974 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
C19 . H192 . O2 . 167.83(17) 0.977 2.319 3.281(8) yes
C22 . H221 . O6 . 139.65(12) 0.994 2.482 3.302(8) yes
C33 . H331 . O5 . 148.6(2) 1.025 2.349 3.268(8) yes
C49 . H491 . O6 . 140.10(11) 1.015 2.489 3.331(8) yes
C62 . H621 . O5 . 140.0(3) 0.983 2.405 3.221(8) yes
C81 . H811 . O67 . 155.18(18) 1.008 2.400 3.342(8) yes
C96 . H963 . O68 . 144.92(17) 0.984 2.549 3.402(8) yes
C104 . H1043 . O72 . 151.9(2) 0.992 2.576 3.483(8) yes
C105 . H1043 . O72 . 155.1(7) 1.111 2.576 3.615(8) yes
C113 . H1131 . O68 . 135.55(11) 1.034 2.541 3.358(8) yes
C127 . H1271 . O71 . 160.82(12) 0.999 2.459 3.418(8) yes
C135 . H1352 . O67 . 132.3(3) 0.984 2.277 3.027(8) yes
C101 . H1011 . N91 . 122.76(17) 0.950 2.249 2.876(8) yes
