#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:33:06 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301052 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/37/7063710.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_7063710
loop_
_publ_author_name
'Rajput, Sagrika'
'M. T., Nithya'
'Dhala, Sasmita'
'Venkatasubbaiah, Krishnan'
'Nembenna, Sharanappa'
_publ_section_title
;
 Exploring tetra-coordinate bis-guanidinate-supported boron complexes:
 synthesis, characterization, and photophysical properties
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6731
_journal_page_last               6740
_journal_paper_doi               10.1039/D5NJ00446B
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C54 H62 B N5 O2'
_chemical_formula_sum            'C54 H62 B N5 O2'
_chemical_formula_weight         823.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-06
_audit_creation_method
;
Olex2 1.5-ac5-021
(compiled 2022.02.15 svn.rf212a0ae for Rigaku Oxford Diffraction, GUI svn.r6439)
;
_audit_update_record
;
2024-10-03 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                104.236(2)
_cell_angle_beta                 109.150(2)
_cell_angle_gamma                95.3780(18)
_cell_formula_units_Z            4
_cell_length_a                   14.8209(3)
_cell_length_b                   16.0372(4)
_cell_length_c                   20.9525(5)
_cell_measurement_reflns_used    26700
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      75.1700
_cell_measurement_theta_min      3.8990
_cell_volume                     4476.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.89a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-021 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-021 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -103.00 -17.00   0.50    1.00    --  -38.50 148.00 100.00  172
  2  ω    -86.00  -5.00   0.50    1.00    --  -38.50 124.00 -63.00  162
  3  ω     39.00 114.00   0.50    1.00    --   48.56-148.00  53.00  150
  4  ω     27.00  97.00   0.50    1.00    --   48.56-124.00-142.00  140
  5  ω     39.00 129.00   0.50    4.05    --  102.00-148.00  53.00  180
  6  ω     39.00 112.00   0.50    4.05    --  102.00-124.00-142.00  146
  7  ω     84.00 165.00   0.50    4.05    --  102.00 148.00 100.00  162
  8  ω     98.00 165.00   0.50    4.05    --  102.00 124.00 -63.00  134
  9  ω   -102.00 -21.00   0.50    1.00    --  -38.50 -70.00-102.40  162
 10  ω    -44.00  31.00   0.50    1.00    --  -38.50  19.00-120.00  150
 11  ω   -101.00 -25.00   0.50    1.00    --  -38.50 -62.00  89.82  152
 12  ω     45.00 115.00   0.50    1.00    --   48.56  38.00-150.00  140
 13  ω     37.00 112.00   0.50    1.00    --   48.56  57.00-120.00  150
 14  ω     45.00 115.00   0.50    1.00    --   48.56  38.00 -60.00  140
 15  ω     97.00 165.00   0.50    4.05    --  102.00 125.00-120.00  136
 16  ω    139.00 166.00   0.50    4.05    --  102.00  45.00-180.00   54
 17  ω     45.00 112.00   0.50    4.05    --  102.00 -61.00   0.00  134
 18  ω     34.00 106.00   0.50    4.05    --  102.00 -94.00-150.00  144
 19  ω     42.00 111.00   0.50    4.05    --  102.00-125.00 120.00  138
 20  ω    116.00 171.00   0.50    4.05    --  102.00  15.00   0.00  110
 21  ω     46.00  95.00   0.50    4.05    --  102.00 -15.00   0.00   98
 22  ω    100.00 166.00   0.50    4.05    --  102.00  41.00 -37.55  132
 23  ω     41.00 112.00   0.50    4.05    --  102.00 -61.00 -90.00  142
 24  ω    111.00 136.00   0.50    4.05    --  102.00  45.00-180.00   50
 25  ω     40.00 105.00   0.50    4.05    --  102.00-125.00 -30.00  130
 26  ω     34.00  69.00   0.50    4.05    --  102.00 -94.00   0.00   70
 27  ω     78.00 105.00   0.50    4.05    --  102.00 -94.00   0.00   54
 28  ω     43.00  85.00   0.50    4.05    --  102.00 -45.00-180.00   84
 29  ω    113.00 148.00   0.50    4.05    --  102.00  45.00  30.00   70
 30  ω    103.00 170.00   0.50    4.05    --  102.00  30.00 -90.00  134
 31  ω     59.00 106.00   0.50    4.05    --  102.00 -94.00  90.00   94
 32  ω     39.00  88.00   0.50    4.05    --  102.00 -45.00 -30.00   98
 33  ω     95.00 122.00   0.50    4.05    --  102.00 -88.00 106.06   54
 34  ω     74.00 106.00   0.50    4.05    --  102.00 -94.00 -90.00   64
 35  ω     36.00 103.00   0.50    4.05    --  102.00 -94.00-180.00  134
 36  ω     34.00  84.00   0.50    4.05    --  102.00 -94.00 150.00  100
 37  ω     47.00  97.00   0.50    4.05    --  102.00 -61.00 -60.00  100
 38  ω     43.00 113.00   0.50    4.05    --  102.00 -61.00-180.00  140
 39  ω     99.00 170.00   0.50    4.05    --  102.00  30.00 -60.00  142
 40  ω     94.00 170.00   0.50    4.05    --  102.00  15.00-120.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0883280000
_diffrn_orient_matrix_UB_12      -0.0727771000
_diffrn_orient_matrix_UB_13      -0.0193224000
_diffrn_orient_matrix_UB_21      -0.0264703000
_diffrn_orient_matrix_UB_22      -0.0063160000
_diffrn_orient_matrix_UB_23      -0.0787656000
_diffrn_orient_matrix_UB_31      0.0637243000
_diffrn_orient_matrix_UB_32      -0.0696791000
_diffrn_orient_matrix_UB_33      -0.0073875000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            63879
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.897
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.573
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.89a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic light colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         16306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0913
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1177P)²+5.8960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2486
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12406
_reflns_number_total             16306
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj00446b2.cif
_cod_data_source_block           sn-sr-c5-158_auto
_cod_depositor_comments
'Adding full bibliography for 7063704--7063710.cif.'
_cod_original_cell_volume        4476.57(19)
_cod_database_code               7063710
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N B O'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.909
_shelx_estimated_absorpt_t_min   0.894
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C101(H10A,H10B), C99(H99A,H99B), C110(H11A,H11B), C89(H89A,
 H89B), C50(H50A,H50B), C37(H37A,H37B), C91(H91A,H91B), C29(H29A,H29B),
 C59(H59A,H59B), C112(H11C,H11D), C123(H12A,H12B), C48(H48A,H48B), C61(H61A,
 H61B), C27(H27A,H27B), C121(H12C,H12D)
1.b Aromatic/amide H refined with riding coordinates:
 N103(H103), N114(H114), N4(H4), N5(H5), C46(H46), C4(H4A), C7(H7), C35(H35),
 C119(H119), C97(H97), C69(H69), C44(H44), C33(H33), C75(H75), C68(H68),
 C74(H74), C95(H95), C108(H108), C72(H72), C10(H10), C45(H45), C6(H6), C67(H67),
  C25(H25), C5(H5A), C57(H57), C66(H66), C12(H12), C11(H11), C96(H96), C87(H87),
  C85(H85), C34(H34), C73(H73), C117(H117), C118(H118), C55(H55), C13(H13),
 C23(H23), C24(H24), C106(H106), C86(H86), C107(H107), C56(H56)
1.c Idealised Me refined as rotating group:
 C92(H92A,H92B,H92C), C90(H90A,H90B,H90C), C40(H40A,H40B,H40C), C111(H11E,H11F,
 H11G), C30(H30A,H30B,H30C), C102(H10C,H10D,H10E), C100(H10F,H10G,H10H),
 C38(H38A,H38B,H38C), C62(H62A,H62B,H62C), C60(H60A,H60B,H60C), C122(H12E,H12F,
 H12G), C124(H12H,H12I,H12J), C51(H51A,H51B,H51C), C49(H49A,H49B,H49C),
 C113(H11H,H11I,H11J), C28(H28A,H28B,H28C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.098
_oxdiff_exptl_absorpt_empirical_full_min 0.392
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.62303(16) 0.29333(14) 0.70271(12) 0.0310(5) Uani 1 1 d . . . . .
O64 O 0.03144(16) 0.79425(14) 0.91552(12) 0.0313(5) Uani 1 1 d . . . . .
O77 O -0.10550(15) 0.74060(14) 0.80363(11) 0.0294(5) Uani 1 1 d . . . . .
O2 O 0.49145(16) 0.20219(14) 0.59515(12) 0.0310(5) Uani 1 1 d . . . . .
N79 N 0.03434(18) 0.67236(16) 0.81312(13) 0.0260(5) Uani 1 1 d . . . . .
N78 N 0.04820(18) 0.82899(16) 0.81450(13) 0.0261(5) Uani 1 1 d . . . . .
N103 N 0.12572(19) 0.59296(16) 0.75782(14) 0.0292(6) Uani 1 1 d . . . . .
H103 H 0.1074 0.5467 0.7693 0.035 Uiso 1 1 calc R U . . .
N114 N 0.1737(2) 0.88620(17) 0.78497(15) 0.0309(6) Uani 1 1 d . . . . .
H114 H 0.1526 0.9360 0.7915 0.037 Uiso 1 1 calc R U . . .
N2 N 0.49013(19) 0.18792(17) 0.70606(14) 0.0283(6) Uani 1 1 d . . . . .
N81 N 0.15139(19) 0.74116(17) 0.77812(15) 0.0291(6) Uani 1 1 d . . . . .
N1 N 0.46272(19) 0.32916(16) 0.68113(13) 0.0270(5) Uani 1 1 d . . . . .
N4 N 0.32367(19) 0.37463(17) 0.69469(15) 0.0297(6) Uani 1 1 d . . . . .
H4 H 0.3397 0.4224 0.6842 0.036 Uiso 1 1 calc R U . . .
N5 N 0.3587(2) 0.10329(17) 0.71264(15) 0.0320(6) Uani 1 1 d . . . . .
H5 H 0.3970 0.0687 0.7292 0.038 Uiso 1 1 calc R U . . .
N3 N 0.33950(19) 0.23356(17) 0.69057(15) 0.0300(6) Uani 1 1 d . . . . .
C82 C 0.1225(2) 0.81770(19) 0.79333(16) 0.0260(6) Uani 1 1 d . . . . .
C2 C 0.3980(2) 0.1761(2) 0.70214(17) 0.0279(6) Uani 1 1 d . . . . .
C1 C 0.3781(2) 0.3117(2) 0.68850(16) 0.0265(6) Uani 1 1 d . . . . .
C80 C 0.1020(2) 0.6704(2) 0.78418(16) 0.0266(6) Uani 1 1 d . . . . .
C42 C 0.2422(2) 0.36945(19) 0.71689(18) 0.0305(7) Uani 1 1 d . . . . .
C115 C 0.2586(2) 0.8856(2) 0.76663(19) 0.0315(7) Uani 1 1 d . . . . .
C47 C 0.2596(3) 0.3924(2) 0.78958(19) 0.0359(8) Uani 1 1 d . . . . .
C84 C -0.0600(2) 0.9174(2) 0.75953(18) 0.0300(7) Uani 1 1 d . . . . .
C21 C 0.5555(2) 0.1366(2) 0.74012(18) 0.0308(7) Uani 1 1 d . . . . .
C53 C 0.2564(2) 0.0810(2) 0.69747(19) 0.0321(7) Uani 1 1 d . . . . .
C76 C -0.1754(2) 0.7668(2) 0.82779(18) 0.0305(7) Uani 1 1 d . . . . .
C14 C 0.5193(2) 0.2263(2) 0.54560(17) 0.0303(7) Uani 1 1 d . . . . .
C70 C -0.1022(3) 0.7410(2) 0.94770(17) 0.0323(7) Uani 1 1 d . . . . .
C93 C -0.0080(2) 0.59409(19) 0.82367(17) 0.0283(7) Uani 1 1 d . . . . .
C31 C 0.4985(2) 0.4162(2) 0.68034(17) 0.0286(7) Uani 1 1 d . . . . .
C120 C 0.2497(3) 0.8480(2) 0.6967(2) 0.0353(8) Uani 1 1 d . . . . .
C83 C 0.0141(2) 0.9112(2) 0.81965(17) 0.0283(7) Uani 1 1 d . . . . .
C8 C 0.6983(2) 0.2467(2) 0.61657(18) 0.0317(7) Uani 1 1 d . . . . .
C36 C 0.4612(2) 0.4411(2) 0.61843(18) 0.0312(7) Uani 1 1 d . . . . .
C39 C 0.3733(3) 0.3845(2) 0.55654(18) 0.0348(7) Uani 1 1 d . . . . .
H39A H 0.3145 0.3925 0.5682 0.042 Uiso 1 1 calc R U . . .
H39B H 0.3792 0.3223 0.5509 0.042 Uiso 1 1 calc R U . . .
C9 C 0.6169(3) 0.2547(2) 0.55539(18) 0.0328(7) Uani 1 1 d . . . . .
C105 C 0.1278(3) 0.5530(2) 0.63839(19) 0.0370(8) Uani 1 1 d . . . . .
C46 C 0.1806(3) 0.3943(2) 0.8109(2) 0.0406(8) Uani 1 1 d . . . . .
H46 H 0.1914 0.4100 0.8599 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7721(2) 0.2453(2) 0.73829(19) 0.0348(7) Uani 1 1 d . . . . .
H4A H 0.7692 0.2538 0.7840 0.042 Uiso 1 1 calc R U . . .
C65 C -0.0030(2) 0.7604(2) 0.95868(17) 0.0309(7) Uani 1 1 d . . . . .
C101 C 0.1508(3) 0.6109(2) 0.92432(18) 0.0362(8) Uani 1 1 d . . . . .
H10A H 0.1568 0.6754 0.9378 0.043 Uiso 1 1 calc R U . . .
H10B H 0.1877 0.5955 0.8927 0.043 Uiso 1 1 calc R U . . .
C7 C 0.7797(3) 0.2187(2) 0.6055(2) 0.0370(8) Uani 1 1 d . . . . .
H7 H 0.7830 0.2089 0.5598 0.044 Uiso 1 1 calc R U . . .
C43 C 0.1474(2) 0.3480(2) 0.66670(19) 0.0333(7) Uani 1 1 d . . . . .
C109 C 0.2804(2) 0.6079(2) 0.7395(2) 0.0345(7) Uani 1 1 d . . . . .
C88 C 0.0538(2) 0.9807(2) 0.88250(18) 0.0314(7) Uani 1 1 d . . . . .
C35 C 0.5027(3) 0.5216(2) 0.6170(2) 0.0373(8) Uani 1 1 d . . . . .
H35 H 0.4801 0.5382 0.5749 0.045 Uiso 1 1 calc R U . . .
C3 C 0.6949(2) 0.2601(2) 0.68442(18) 0.0303(7) Uani 1 1 d . . . . .
C99 C -0.1549(3) 0.5646(2) 0.70897(19) 0.0363(8) Uani 1 1 d . . . . .
H99A H -0.1082 0.5990 0.6962 0.044 Uiso 1 1 calc R U . . .
H99B H -0.2044 0.6000 0.7149 0.044 Uiso 1 1 calc R U . . .
C119 C 0.3323(3) 0.8532(2) 0.6801(2) 0.0425(9) Uani 1 1 d . . . . .
H119 H 0.3272 0.8276 0.6328 0.051 Uiso 1 1 calc R U . . .
C97 C -0.0020(3) 0.5049(2) 0.9008(2) 0.0386(8) Uani 1 1 d . . . . .
H97 H 0.0314 0.4887 0.9417 0.046 Uiso 1 1 calc R U . . .
C69 C -0.1270(3) 0.7046(2) 0.99557(19) 0.0391(8) Uani 1 1 d . . . . .
H69 H -0.1938 0.6867 0.9872 0.047 Uiso 1 1 calc R U . . .
C26 C 0.5762(2) 0.0615(2) 0.7013(2) 0.0348(7) Uani 1 1 d . . . . .
C44 C 0.0704(3) 0.3507(2) 0.6910(2) 0.0387(8) Uani 1 1 d . . . . .
H44 H 0.0056 0.3364 0.6578 0.046 Uiso 1 1 calc R U . . .
C94 C -0.1016(2) 0.5485(2) 0.77843(18) 0.0320(7) Uani 1 1 d . . . . .
C58 C 0.1958(3) 0.0354(2) 0.6276(2) 0.0387(8) Uani 1 1 d . . . . .
C33 C 0.6082(3) 0.5552(2) 0.7388(2) 0.0395(8) Uani 1 1 d . . . . .
H33 H 0.6562 0.5954 0.7799 0.047 Uiso 1 1 calc R U . . .
C75 C -0.2527(3) 0.7899(2) 0.7794(2) 0.0381(8) Uani 1 1 d . . . . .
H75 H -0.2508 0.7897 0.7345 0.046 Uiso 1 1 calc R U . . .
C68 C -0.0580(3) 0.6938(2) 1.0544(2) 0.0432(9) Uani 1 1 d . . . . .
H68 H -0.0771 0.6686 1.0857 0.052 Uiso 1 1 calc R U . . .
C74 C -0.3312(3) 0.8127(2) 0.7962(2) 0.0448(9) Uani 1 1 d . . . . .
H74 H -0.3833 0.8272 0.7627 0.054 Uiso 1 1 calc R U . . .
C110 C 0.0182(3) 0.5286(2) 0.6077(2) 0.0421(8) Uani 1 1 d . . . . .
H11A H -0.0047 0.5069 0.6412 0.051 Uiso 1 1 calc R U . . .
H11B H -0.0019 0.4802 0.5632 0.051 Uiso 1 1 calc R U . . .
C71 C -0.1789(2) 0.7656(2) 0.89342(19) 0.0335(7) Uani 1 1 d . . . . .
C95 C -0.1451(3) 0.4829(2) 0.7981(2) 0.0386(8) Uani 1 1 d . . . . .
H95 H -0.2087 0.4514 0.7687 0.046 Uiso 1 1 calc R U . . .
C104 C 0.1796(3) 0.5845(2) 0.71190(19) 0.0333(7) Uani 1 1 d . . . . .
C32 C 0.5707(2) 0.4746(2) 0.74208(18) 0.0330(7) Uani 1 1 d . . . . .
C108 C 0.3306(3) 0.6011(2) 0.6938(2) 0.0405(8) Uani 1 1 d . . . . .
H108 H 0.3996 0.6168 0.7121 0.049 Uiso 1 1 calc R U . . .
C72 C -0.2589(3) 0.7910(2) 0.9090(2) 0.0406(8) Uani 1 1 d . . . . .
H72 H -0.2615 0.7921 0.9540 0.049 Uiso 1 1 calc R U . . .
C89 C -0.0916(2) 0.8437(2) 0.69064(17) 0.0323(7) Uani 1 1 d . . . . .
H89A H -0.1083 0.7879 0.7001 0.039 Uiso 1 1 calc R U . . .
H89B H -0.0356 0.8397 0.6750 0.039 Uiso 1 1 calc R U . . .
C92 C 0.1242(3) 0.9913(3) 1.0139(2) 0.0457(9) Uani 1 1 d . . . . .
H92A H 0.0756 0.9420 1.0091 0.068 Uiso 1 1 calc R U . . .
H92B H 0.1009 1.0462 1.0256 0.068 Uiso 1 1 calc R U . . .
H92C H 0.1855 0.9934 1.0516 0.068 Uiso 1 1 calc R U . . .
C10 C 0.6359(3) 0.2802(2) 0.50117(19) 0.0374(8) Uani 1 1 d . . . . .
H10 H 0.7010 0.3036 0.5083 0.045 Uiso 1 1 calc R U . . .
C54 C 0.2196(3) 0.1060(2) 0.7509(2) 0.0372(8) Uani 1 1 d . . . . .
C45 C 0.0862(3) 0.3737(2) 0.7623(2) 0.0422(9) Uani 1 1 d . . . . .
H45 H 0.0329 0.3753 0.7779 0.051 Uiso 1 1 calc R U . . .
C6 C 0.8556(3) 0.2048(2) 0.6587(2) 0.0400(8) Uani 1 1 d . . . . .
H6 H 0.9100 0.1856 0.6495 0.048 Uiso 1 1 calc R U . . .
C67 C 0.0396(3) 0.7202(2) 1.06705(19) 0.0403(8) Uani 1 1 d . . . . .
H67 H 0.0880 0.7156 1.1084 0.048 Uiso 1 1 calc R U . . .
C98 C 0.0451(2) 0.5699(2) 0.88310(18) 0.0316(7) Uani 1 1 d . . . . .
C25 C 0.6429(3) 0.0183(2) 0.7382(2) 0.0419(9) Uani 1 1 d . . . . .
H25 H 0.6595 -0.0316 0.7125 0.050 Uiso 1 1 calc R U . . .
C5 C 0.8516(3) 0.2190(2) 0.7256(2) 0.0395(8) Uani 1 1 d . . . . .
H5A H 0.9040 0.2104 0.7627 0.047 Uiso 1 1 calc R U . . .
C57 C 0.0975(3) 0.0135(3) 0.6143(2) 0.0465(9) Uani 1 1 d . . . . .
H57 H 0.0549 -0.0181 0.5676 0.056 Uiso 1 1 calc R U . . .
C90 C -0.1777(3) 0.8528(3) 0.6302(2) 0.0440(9) Uani 1 1 d . . . . .
H90A H -0.1926 0.8022 0.5885 0.066 Uiso 1 1 calc R U . . .
H90B H -0.1614 0.9067 0.6189 0.066 Uiso 1 1 calc R U . . .
H90C H -0.2344 0.8553 0.6443 0.066 Uiso 1 1 calc R U . . .
C66 C 0.0665(3) 0.7530(2) 1.02000(18) 0.0357(7) Uani 1 1 d . . . . .
H66 H 0.1336 0.7711 1.0293 0.043 Uiso 1 1 calc R U . . .
C22 C 0.5964(3) 0.1648(2) 0.81472(19) 0.0373(8) Uani 1 1 d . . . . .
C116 C 0.3491(3) 0.9289(2) 0.8193(2) 0.0386(8) Uani 1 1 d . . . . .
C12 C 0.4684(3) 0.2359(2) 0.42611(19) 0.0400(8) Uani 1 1 d . . . . .
H12 H 0.4183 0.2262 0.3815 0.048 Uiso 1 1 calc R U . . .
C11 C 0.5628(3) 0.2722(2) 0.4372(2) 0.0421(9) Uani 1 1 d . . . . .
H11 H 0.5773 0.2912 0.4016 0.050 Uiso 1 1 calc R U . . .
C50 C 0.3630(3) 0.4138(3) 0.8413(2) 0.0438(9) Uani 1 1 d . . . . .
H50A H 0.3986 0.4633 0.8334 0.053 Uiso 1 1 calc R U . . .
H50B H 0.3938 0.3626 0.8306 0.053 Uiso 1 1 calc R U . . .
C96 C -0.0974(3) 0.4634(2) 0.8593(2) 0.0428(9) Uani 1 1 d . . . . .
H96 H -0.1298 0.4213 0.8733 0.051 Uiso 1 1 calc R U . . .
C87 C 0.0124(3) 1.0554(2) 0.88491(19) 0.0357(8) Uani 1 1 d . . . . .
H87 H 0.0376 1.1036 0.9267 0.043 Uiso 1 1 calc R U . . .
C37 C 0.6040(3) 0.4501(2) 0.80998(18) 0.0357(7) Uani 1 1 d . . . . .
H37A H 0.6493 0.4091 0.8068 0.043 Uiso 1 1 calc R U . . .
H37B H 0.5467 0.4184 0.8143 0.043 Uiso 1 1 calc R U . . .
C85 C -0.0998(2) 0.9928(2) 0.7650(2) 0.0360(8) Uani 1 1 d . . . . .
H85 H -0.1515 0.9979 0.7257 0.043 Uiso 1 1 calc R U . . .
C34 C 0.5763(3) 0.5783(2) 0.6760(2) 0.0428(9) Uani 1 1 d . . . . .
H34 H 0.6051 0.6324 0.6738 0.051 Uiso 1 1 calc R U . . .
C73 C -0.3345(3) 0.8145(2) 0.8617(2) 0.0450(9) Uani 1 1 d . . . . .
H73 H -0.3877 0.8317 0.8740 0.054 Uiso 1 1 calc R U . . .
C91 C 0.1408(3) 0.9793(2) 0.94436(18) 0.0364(8) Uani 1 1 d . . . . .
H91A H 0.1945 1.0263 0.9514 0.044 Uiso 1 1 calc R U . . .
H91B H 0.1621 0.9227 0.9324 0.044 Uiso 1 1 calc R U . . .
C117 C 0.4305(3) 0.9325(3) 0.7997(2) 0.0468(10) Uani 1 1 d . . . . .
H117 H 0.4925 0.9615 0.8343 0.056 Uiso 1 1 calc R U . . .
C40 C 0.3579(3) 0.4024(3) 0.4858(2) 0.0465(9) Uani 1 1 d . . . . .
H40A H 0.3034 0.3589 0.4485 0.070 Uiso 1 1 calc R U . . .
H40B H 0.4171 0.3984 0.4748 0.070 Uiso 1 1 calc R U . . .
H40C H 0.3434 0.4612 0.4886 0.070 Uiso 1 1 calc R U . . .
C118 C 0.4224(3) 0.8948(3) 0.7309(2) 0.0472(10) Uani 1 1 d . . . . .
H118 H 0.4785 0.8974 0.7184 0.057 Uiso 1 1 calc R U . . .
C29 C 0.5299(3) 0.0230(2) 0.62182(19) 0.0385(8) Uani 1 1 d . . . . .
H29A H 0.4838 0.0595 0.6027 0.046 Uiso 1 1 calc R U . . .
H29B H 0.4923 -0.0365 0.6105 0.046 Uiso 1 1 calc R U . . .
C55 C 0.1209(3) 0.0823(2) 0.7353(2) 0.0432(9) Uani 1 1 d . . . . .
H55 H 0.0946 0.0974 0.7713 0.052 Uiso 1 1 calc R U . . .
C13 C 0.4471(3) 0.2139(2) 0.47993(18) 0.0354(7) Uani 1 1 d . . . . .
H13 H 0.3820 0.1897 0.4720 0.042 Uiso 1 1 calc R U . . .
C59 C 0.2898(3) 0.1590(3) 0.8246(2) 0.0450(9) Uani 1 1 d . . . . .
H59A H 0.3396 0.1242 0.8412 0.054 Uiso 1 1 calc R U . . .
H59B H 0.3237 0.2128 0.8210 0.054 Uiso 1 1 calc R U . . .
C112 C 0.3329(3) 0.6409(2) 0.8193(2) 0.0412(8) Uani 1 1 d . . . . .
H11C H 0.3025 0.6885 0.8386 0.049 Uiso 1 1 calc R U . . .
H11D H 0.3222 0.5925 0.8392 0.049 Uiso 1 1 calc R U . . .
C23 C 0.6619(3) 0.1182(3) 0.8487(2) 0.0453(9) Uani 1 1 d . . . . .
H23 H 0.6908 0.1365 0.8988 0.054 Uiso 1 1 calc R U . . .
C24 C 0.6853(3) 0.0457(3) 0.8106(2) 0.0466(9) Uani 1 1 d . . . . .
H24 H 0.7305 0.0151 0.8343 0.056 Uiso 1 1 calc R U . . .
C123 C 0.1511(3) 0.8037(3) 0.6411(2) 0.0433(8) Uani 1 1 d . . . . .
H12A H 0.1061 0.8453 0.6427 0.052 Uiso 1 1 calc R U . . .
H12B H 0.1265 0.7530 0.6540 0.052 Uiso 1 1 calc R U . . .
C111 C -0.0310(3) 0.6052(3) 0.5926(2) 0.0447(9) Uani 1 1 d . . . . .
H11E H -0.0118 0.6246 0.5573 0.067 Uiso 1 1 calc R U . . .
H11F H -0.0108 0.6537 0.6363 0.067 Uiso 1 1 calc R U . . .
H11G H -0.1018 0.5861 0.5745 0.067 Uiso 1 1 calc R U . . .
C30 C 0.6042(3) 0.0176(3) 0.5858(2) 0.0491(10) Uani 1 1 d . . . . .
H30A H 0.5712 -0.0127 0.5353 0.074 Uiso 1 1 calc R U . . .
H30B H 0.6528 -0.0148 0.6069 0.074 Uiso 1 1 calc R U . . .
H30C H 0.6364 0.0769 0.5922 0.074 Uiso 1 1 calc R U . . .
C106 C 0.1806(3) 0.5468(2) 0.5944(2) 0.0447(9) Uani 1 1 d . . . . .
H106 H 0.1473 0.5251 0.5447 0.054 Uiso 1 1 calc R U . . .
C48 C 0.1264(3) 0.3193(3) 0.5886(2) 0.0428(8) Uani 1 1 d . . . . .
H48A H 0.1814 0.3470 0.5792 0.051 Uiso 1 1 calc R U . . .
H48B H 0.0675 0.3399 0.5641 0.051 Uiso 1 1 calc R U . . .
C86 C -0.0643(3) 1.0609(2) 0.8279(2) 0.0381(8) Uani 1 1 d . . . . .
H86 H -0.0930 1.1115 0.8317 0.046 Uiso 1 1 calc R U . . .
C61 C 0.2395(3) 0.0145(3) 0.5713(2) 0.0469(9) Uani 1 1 d . . . . .
H61A H 0.2764 -0.0329 0.5783 0.056 Uiso 1 1 calc R U . . .
H61B H 0.2866 0.0669 0.5781 0.056 Uiso 1 1 calc R U . . .
B63 B -0.0011(3) 0.7589(2) 0.83916(19) 0.0272(7) Uani 1 1 d . . . . .
C107 C 0.2802(3) 0.5714(2) 0.6210(2) 0.0455(9) Uani 1 1 d . . . . .
H107 H 0.3147 0.5680 0.5897 0.055 Uiso 1 1 calc R U . . .
C102 C 0.1990(3) 0.5847(3) 0.9911(2) 0.0480(9) Uani 1 1 d . . . . .
H10C H 0.1960 0.5212 0.9785 0.072 Uiso 1 1 calc R U . . .
H10D H 0.1647 0.6012 1.0238 0.072 Uiso 1 1 calc R U . . .
H10E H 0.2671 0.6149 1.0139 0.072 Uiso 1 1 calc R U . . .
C56 C 0.0600(3) 0.0360(3) 0.6661(2) 0.0483(10) Uani 1 1 d . . . . .
H56 H -0.0080 0.0202 0.6551 0.058 Uiso 1 1 calc R U . . .
C100 C -0.2051(3) 0.4800(2) 0.6484(2) 0.0468(9) Uani 1 1 d . . . . .
H10F H -0.2274 0.4940 0.6034 0.070 Uiso 1 1 calc R U . . .
H10G H -0.2611 0.4519 0.6557 0.070 Uiso 1 1 calc R U . . .
H10H H -0.1591 0.4402 0.6473 0.070 Uiso 1 1 calc R U . . .
C27 C 0.5718(3) 0.2437(3) 0.8575(2) 0.0463(9) Uani 1 1 d . . . . .
H27A H 0.5081 0.2533 0.8287 0.056 Uiso 1 1 calc R U . . .
H27B H 0.6211 0.2958 0.8670 0.056 Uiso 1 1 calc R U . . .
B1 B 0.5219(3) 0.2531(2) 0.66961(19) 0.0283(7) Uani 1 1 d . . . . .
C121 C 0.3604(3) 0.9678(3) 0.8952(2) 0.0487(9) Uani 1 1 d . . . . .
H12C H 0.3034 0.9947 0.8966 0.058 Uiso 1 1 calc R U . . .
H12D H 0.4190 1.0148 0.9186 0.058 Uiso 1 1 calc R U . . .
C38 C 0.6540(4) 0.5261(3) 0.8770(2) 0.0586(12) Uani 1 1 d . . . . .
H38A H 0.7151 0.5541 0.8761 0.088 Uiso 1 1 calc R U . . .
H38B H 0.6678 0.5043 0.9183 0.088 Uiso 1 1 calc R U . . .
H38C H 0.6114 0.5690 0.8797 0.088 Uiso 1 1 calc R U . . .
C62 C 0.1681(4) -0.0133(3) 0.4955(2) 0.0587(11) Uani 1 1 d . . . . .
H62A H 0.2038 -0.0232 0.4632 0.088 Uiso 1 1 calc R U . . .
H62B H 0.1307 0.0328 0.4875 0.088 Uiso 1 1 calc R U . . .
H62C H 0.1237 -0.0676 0.4868 0.088 Uiso 1 1 calc R U . . .
C60 C 0.2447(4) 0.1852(3) 0.8797(3) 0.0592(11) Uani 1 1 d . . . . .
H60A H 0.1977 0.2224 0.8654 0.089 Uiso 1 1 calc R U . . .
H60B H 0.2957 0.2176 0.9252 0.089 Uiso 1 1 calc R U . . .
H60C H 0.2113 0.1326 0.8844 0.089 Uiso 1 1 calc R U . . .
C122 C 0.3694(4) 0.9008(3) 0.9363(3) 0.0624(12) Uani 1 1 d . . . . .
H12E H 0.3117 0.8538 0.9134 0.094 Uiso 1 1 calc R U . . .
H12F H 0.3748 0.9295 0.9848 0.094 Uiso 1 1 calc R U . . .
H12G H 0.4276 0.8759 0.9373 0.094 Uiso 1 1 calc R U . . .
C124 C 0.1472(3) 0.7711(3) 0.5653(2) 0.0557(11) Uani 1 1 d . . . . .
H12H H 0.0798 0.7463 0.5335 0.083 Uiso 1 1 calc R U . . .
H12I H 0.1871 0.7260 0.5618 0.083 Uiso 1 1 calc R U . . .
H12J H 0.1724 0.8202 0.5519 0.083 Uiso 1 1 calc R U . . .
C51 C 0.3761(4) 0.4376(4) 0.9190(2) 0.0706(14) Uani 1 1 d . . . . .
H51A H 0.3417 0.3891 0.9280 0.106 Uiso 1 1 calc R U . . .
H51B H 0.3495 0.4904 0.9313 0.106 Uiso 1 1 calc R U . . .
H51C H 0.4455 0.4487 0.9479 0.106 Uiso 1 1 calc R U . . .
C49 C 0.1109(4) 0.2209(3) 0.5587(2) 0.0699(14) Uani 1 1 d . . . . .
H49A H 0.0973 0.2056 0.5078 0.105 Uiso 1 1 calc R U . . .
H49B H 0.0558 0.1932 0.5671 0.105 Uiso 1 1 calc R U . . .
H49C H 0.1697 0.2003 0.5820 0.105 Uiso 1 1 calc R U . . .
C113 C 0.4409(3) 0.6747(4) 0.8451(3) 0.0790(16) Uani 1 1 d . . . . .
H11H H 0.4530 0.7215 0.8247 0.119 Uiso 1 1 calc R U . . .
H11I H 0.4731 0.6268 0.8306 0.119 Uiso 1 1 calc R U . . .
H11J H 0.4667 0.6978 0.8968 0.119 Uiso 1 1 calc R U . . .
C28 C 0.5673(4) 0.2370(3) 0.9281(2) 0.0605(11) Uani 1 1 d . . . . .
H28A H 0.5238 0.1825 0.9201 0.091 Uiso 1 1 calc R U . . .
H28B H 0.5426 0.2871 0.9492 0.091 Uiso 1 1 calc R U . . .
H28C H 0.6326 0.2372 0.9602 0.091 Uiso 1 1 calc R U . . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 O1 B1 124.2(3) . . ?
C65 O64 B63 125.7(3) . . ?
C76 O77 B63 129.9(3) . . ?
C14 O2 B1 125.7(3) . . ?
C80 N79 C93 120.9(2) . . ?
C80 N79 B63 122.1(3) . . ?
C93 N79 B63 117.0(2) . . ?
C82 N78 C83 119.7(3) . . ?
C82 N78 B63 122.6(2) . . ?
C83 N78 B63 117.5(2) . . ?
C80 N103 H103 119.1 . . ?
C80 N103 C104 121.7(3) . . ?
C104 N103 H103 119.1 . . ?
C82 N114 H114 116.8 . . ?
C82 N114 C115 126.4(3) . . ?
C115 N114 H114 116.8 . . ?
C2 N2 C21 119.4(3) . . ?
C2 N2 B1 118.1(3) . . ?
C21 N2 B1 122.4(2) . . ?
C82 N81 C80 118.4(3) . . ?
C1 N1 C31 120.2(2) . . ?
C1 N1 B1 119.4(2) . . ?
C31 N1 B1 120.4(2) . . ?
C1 N4 H4 117.4 . . ?
C1 N4 C42 125.2(3) . . ?
C42 N4 H4 117.4 . . ?
C2 N5 H5 119.1 . . ?
C2 N5 C53 121.8(3) . . ?
C53 N5 H5 119.1 . . ?
C2 N3 C1 117.9(3) . . ?
N78 C82 N114 120.0(3) . . ?
N78 C82 N81 124.2(3) . . ?
N81 C82 N114 115.8(3) . . ?
N2 C2 N5 120.2(3) . . ?
N2 C2 N3 124.5(3) . . ?
N3 C2 N5 115.2(3) . . ?
N1 C1 N4 120.5(3) . . ?
N1 C1 N3 124.5(3) . . ?
N3 C1 N4 115.0(3) . . ?
N79 C80 N103 120.1(3) . . ?
N79 C80 N81 124.9(3) . . ?
N81 C80 N103 115.0(3) . . ?
C47 C42 N4 118.6(3) . . ?
C43 C42 N4 120.0(3) . . ?
C43 C42 C47 121.2(3) . . ?
C120 C115 N114 120.1(3) . . ?
C120 C115 C116 121.4(3) . . ?
C116 C115 N114 118.4(3) . . ?
C42 C47 C50 119.1(3) . . ?
C46 C47 C42 118.4(3) . . ?
C46 C47 C50 122.5(3) . . ?
C83 C84 C89 119.6(3) . . ?
C85 C84 C83 118.1(3) . . ?
C85 C84 C89 122.3(3) . . ?
C26 C21 N2 121.9(3) . . ?
C26 C21 C22 121.0(3) . . ?
C22 C21 N2 117.1(3) . . ?
C58 C53 N5 118.0(3) . . ?
C54 C53 N5 120.0(3) . . ?
C54 C53 C58 122.0(3) . . ?
O77 C76 C75 115.4(3) . . ?
O77 C76 C71 124.8(3) . . ?
C71 C76 C75 119.7(3) . . ?
O2 C14 C9 123.4(3) . . ?
O2 C14 C13 117.0(3) . . ?
C13 C14 C9 119.3(3) . . ?
C65 C70 C69 117.2(3) . . ?
C65 C70 C71 123.0(3) . . ?
C69 C70 C71 119.5(3) . . ?
C94 C93 N79 120.3(3) . . ?
C94 C93 C98 121.9(3) . . ?
C98 C93 N79 117.6(3) . . ?
C36 C31 N1 119.6(3) . . ?
C36 C31 C32 121.0(3) . . ?
C32 C31 N1 119.3(3) . . ?
C115 C120 C123 120.0(3) . . ?
C119 C120 C115 118.5(4) . . ?
C119 C120 C123 121.5(3) . . ?
C84 C83 N78 117.1(3) . . ?
C88 C83 N78 120.7(3) . . ?
C88 C83 C84 122.3(3) . . ?
C7 C8 C9 118.8(3) . . ?
C7 C8 C3 117.7(3) . . ?
C3 C8 C9 123.3(3) . . ?
C31 C36 C39 120.8(3) . . ?
C35 C36 C31 118.5(3) . . ?
C35 C36 C39 120.6(3) . . ?
C36 C39 H39A 108.4 . . ?
C36 C39 H39B 108.4 . . ?
C36 C39 C40 115.7(3) . . ?
H39A C39 H39B 107.4 . . ?
C40 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
C14 C9 C8 121.4(3) . . ?
C10 C9 C14 117.9(3) . . ?
C10 C9 C8 120.2(3) . . ?
C104 C105 C110 121.8(3) . . ?
C106 C105 C110 120.4(3) . . ?
C106 C105 C104 117.8(3) . . ?
C47 C46 H46 119.3 . . ?
C47 C46 C45 121.4(4) . . ?
C45 C46 H46 119.3 . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C5 C4 C3 120.7(3) . . ?
O64 C65 C70 123.5(3) . . ?
O64 C65 C66 116.6(3) . . ?
C66 C65 C70 119.6(3) . . ?
H10A C101 H10B 107.4 . . ?
C98 C101 H10A 108.3 . . ?
C98 C101 H10B 108.3 . . ?
C98 C101 C102 116.0(3) . . ?
C102 C101 H10A 108.3 . . ?
C102 C101 H10B 108.3 . . ?
C8 C7 H7 118.9 . . ?
C6 C7 C8 122.2(3) . . ?
C6 C7 H7 118.9 . . ?
C42 C43 C48 122.4(3) . . ?
C44 C43 C42 118.0(3) . . ?
C44 C43 C48 119.5(3) . . ?
C104 C109 C112 119.2(3) . . ?
C108 C109 C104 119.2(4) . . ?
C108 C109 C112 121.6(3) . . ?
C83 C88 C91 123.0(3) . . ?
C87 C88 C83 117.2(3) . . ?
C87 C88 C91 119.7(3) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 C36 121.3(3) . . ?
C34 C35 H35 119.4 . . ?
O1 C3 C8 122.9(3) . . ?
O1 C3 C4 117.1(3) . . ?
C8 C3 C4 119.9(3) . . ?
H99A C99 H99B 107.7 . . ?
C94 C99 H99A 108.9 . . ?
C94 C99 H99B 108.9 . . ?
C94 C99 C100 113.3(3) . . ?
C100 C99 H99A 108.9 . . ?
C100 C99 H99B 108.9 . . ?
C120 C119 H119 119.3 . . ?
C120 C119 C118 121.5(4) . . ?
C118 C119 H119 119.3 . . ?
C98 C97 H97 119.6 . . ?
C96 C97 H97 119.6 . . ?
C96 C97 C98 120.7(3) . . ?
C70 C69 H69 118.7 . . ?
C68 C69 C70 122.6(4) . . ?
C68 C69 H69 118.7 . . ?
C21 C26 C29 124.3(3) . . ?
C25 C26 C21 118.0(3) . . ?
C25 C26 C29 117.7(3) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 C43 121.5(3) . . ?
C45 C44 H44 119.2 . . ?
C93 C94 C99 123.2(3) . . ?
C95 C94 C93 117.6(3) . . ?
C95 C94 C99 119.2(3) . . ?
C53 C58 C61 119.4(3) . . ?
C57 C58 C53 117.1(3) . . ?
C57 C58 C61 123.5(4) . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.0(3) . . ?
C34 C33 H33 119.5 . . ?
C76 C75 H75 119.5 . . ?
C74 C75 C76 120.9(4) . . ?
C74 C75 H75 119.5 . . ?
C69 C68 H68 120.6 . . ?
C69 C68 C67 118.8(3) . . ?
C67 C68 H68 120.6 . . ?
C75 C74 H74 119.9 . . ?
C75 C74 C73 120.2(4) . . ?
C73 C74 H74 119.9 . . ?
C105 C110 H11A 109.0 . . ?
C105 C110 H11B 109.0 . . ?
C105 C110 C111 113.1(3) . . ?
H11A C110 H11B 107.8 . . ?
C111 C110 H11A 109.0 . . ?
C111 C110 H11B 109.0 . . ?
C76 C71 C70 124.0(3) . . ?
C76 C71 C72 117.6(3) . . ?
C72 C71 C70 118.4(3) . . ?
C94 C95 H95 119.4 . . ?
C96 C95 C94 121.1(3) . . ?
C96 C95 H95 119.4 . . ?
C105 C104 N103 118.3(3) . . ?
C109 C104 N103 120.4(3) . . ?
C109 C104 C105 121.3(3) . . ?
C31 C32 C37 120.6(3) . . ?
C33 C32 C31 118.4(3) . . ?
C33 C32 C37 121.0(3) . . ?
C109 C108 H108 119.9 . . ?
C109 C108 C107 120.1(3) . . ?
C107 C108 H108 119.9 . . ?
C71 C72 H72 118.7 . . ?
C73 C72 C71 122.7(4) . . ?
C73 C72 H72 118.7 . . ?
C84 C89 H89A 108.3 . . ?
C84 C89 H89B 108.3 . . ?
C84 C89 C90 115.7(3) . . ?
H89A C89 H89B 107.4 . . ?
C90 C89 H89A 108.3 . . ?
C90 C89 H89B 108.3 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.0(3) . . ?
C11 C10 H10 119.0 . . ?
C53 C54 C59 118.6(3) . . ?
C55 C54 C53 118.9(4) . . ?
C55 C54 C59 122.6(3) . . ?
C46 C45 H45 120.3 . . ?
C44 C45 C46 119.4(3) . . ?
C44 C45 H45 120.3 . . ?
C7 C6 H6 120.3 . . ?
C7 C6 C5 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 C68 120.1(4) . . ?
C66 C67 H67 120.0 . . ?
C93 C98 C101 120.7(3) . . ?
C97 C98 C93 117.8(3) . . ?
C97 C98 C101 121.5(3) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 C26 122.0(4) . . ?
C24 C25 H25 119.0 . . ?
C4 C5 C6 120.1(3) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C58 C57 H57 119.0 . . ?
C56 C57 C58 122.0(4) . . ?
C56 C57 H57 119.0 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C65 C66 H66 119.4 . . ?
C67 C66 C65 121.3(4) . . ?
C67 C66 H66 119.4 . . ?
C21 C22 C27 121.7(3) . . ?
C23 C22 C21 118.2(3) . . ?
C23 C22 C27 120.2(3) . . ?
C115 C116 C121 122.1(3) . . ?
C117 C116 C115 117.8(4) . . ?
C117 C116 C121 120.1(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(3) . . ?
C12 C11 H11 120.5 . . ?
C47 C50 H50A 108.3 . . ?
C47 C50 H50B 108.3 . . ?
C47 C50 C51 116.1(4) . . ?
H50A C50 H50B 107.4 . . ?
C51 C50 H50A 108.3 . . ?
C51 C50 H50B 108.3 . . ?
C97 C96 H96 119.8 . . ?
C95 C96 C97 120.4(3) . . ?
C95 C96 H96 119.8 . . ?
C88 C87 H87 119.3 . . ?
C86 C87 C88 121.5(3) . . ?
C86 C87 H87 119.3 . . ?
C32 C37 H37A 108.4 . . ?
C32 C37 H37B 108.4 . . ?
C32 C37 C38 115.6(3) . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
C84 C85 H85 119.9 . . ?
C86 C85 C84 120.2(3) . . ?
C86 C85 H85 119.9 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C74 C73 C72 118.9(3) . . ?
C74 C73 H73 120.6 . . ?
C72 C73 H73 120.6 . . ?
C88 C91 C92 115.3(3) . . ?
C88 C91 H91A 108.5 . . ?
C88 C91 H91B 108.5 . . ?
C92 C91 H91A 108.5 . . ?
C92 C91 H91B 108.5 . . ?
H91A C91 H91B 107.5 . . ?
C116 C117 H117 119.4 . . ?
C118 C117 C116 121.2(4) . . ?
C118 C117 H117 119.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C119 C118 H118 120.2 . . ?
C117 C118 C119 119.7(3) . . ?
C117 C118 H118 120.2 . . ?
C26 C29 H29A 109.0 . . ?
C26 C29 H29B 109.0 . . ?
C26 C29 C30 112.8(3) . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C54 C55 H55 120.2 . . ?
C54 C55 C56 119.7(4) . . ?
C56 C55 H55 120.2 . . ?
C14 C13 H13 119.4 . . ?
C12 C13 C14 121.2(3) . . ?
C12 C13 H13 119.4 . . ?
C54 C59 H59A 108.3 . . ?
C54 C59 H59B 108.3 . . ?
H59A C59 H59B 107.4 . . ?
C60 C59 C54 115.7(3) . . ?
C60 C59 H59A 108.3 . . ?
C60 C59 H59B 108.3 . . ?
C109 C112 H11C 108.3 . . ?
C109 C112 H11D 108.3 . . ?
H11C C112 H11D 107.4 . . ?
C113 C112 C109 116.1(4) . . ?
C113 C112 H11C 108.3 . . ?
C113 C112 H11D 108.3 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.1(4) . . ?
C24 C23 H23 119.4 . . ?
C25 C24 C23 119.7(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C120 C123 H12A 108.2 . . ?
C120 C123 H12B 108.2 . . ?
C120 C123 C124 116.2(3) . . ?
H12A C123 H12B 107.4 . . ?
C124 C123 H12A 108.2 . . ?
C124 C123 H12B 108.2 . . ?
C110 C111 H11E 109.5 . . ?
C110 C111 H11F 109.5 . . ?
C110 C111 H11G 109.5 . . ?
H11E C111 H11F 109.5 . . ?
H11E C111 H11G 109.5 . . ?
H11F C111 H11G 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C105 C106 H106 119.3 . . ?
C107 C106 C105 121.5(4) . . ?
C107 C106 H106 119.3 . . ?
C43 C48 H48A 109.1 . . ?
C43 C48 H48B 109.1 . . ?
C43 C48 C49 112.6(3) . . ?
H48A C48 H48B 107.8 . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
C87 C86 C85 120.5(3) . . ?
C87 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C58 C61 H61A 108.3 . . ?
C58 C61 H61B 108.3 . . ?
C58 C61 C62 115.9(4) . . ?
H61A C61 H61B 107.4 . . ?
C62 C61 H61A 108.3 . . ?
C62 C61 H61B 108.3 . . ?
O64 B63 N79 114.4(3) . . ?
O64 B63 N78 105.3(2) . . ?
O77 B63 O64 114.1(3) . . ?
O77 B63 N79 106.1(2) . . ?
O77 B63 N78 111.0(3) . . ?
N78 B63 N79 105.7(2) . . ?
C108 C107 H107 120.0 . . ?
C106 C107 C108 120.1(4) . . ?
C106 C107 H107 120.0 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10D 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C57 C56 C55 120.3(4) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C99 C100 H10F 109.5 . . ?
C99 C100 H10G 109.5 . . ?
C99 C100 H10H 109.5 . . ?
H10F C100 H10G 109.5 . . ?
H10F C100 H10H 109.5 . . ?
H10G C100 H10H 109.5 . . ?
C22 C27 H27A 108.5 . . ?
C22 C27 H27B 108.5 . . ?
C22 C27 C28 115.1(3) . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
O1 B1 O2 114.9(3) . . ?
O1 B1 N2 113.3(3) . . ?
O1 B1 N1 106.5(3) . . ?
O2 B1 N2 104.7(2) . . ?
O2 B1 N1 112.5(3) . . ?
N2 B1 N1 104.6(2) . . ?
C116 C121 H12C 108.9 . . ?
C116 C121 H12D 108.9 . . ?
C116 C121 C122 113.2(3) . . ?
H12C C121 H12D 107.7 . . ?
C122 C121 H12C 108.9 . . ?
C122 C121 H12D 108.9 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C121 C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
C121 C122 H12G 109.5 . . ?
H12E C122 H12F 109.5 . . ?
H12E C122 H12G 109.5 . . ?
H12F C122 H12G 109.5 . . ?
C123 C124 H12H 109.5 . . ?
C123 C124 H12I 109.5 . . ?
C123 C124 H12J 109.5 . . ?
H12H C124 H12I 109.5 . . ?
H12H C124 H12J 109.5 . . ?
H12I C124 H12J 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C112 C113 H11H 109.5 . . ?
C112 C113 H11I 109.5 . . ?
C112 C113 H11J 109.5 . . ?
H11H C113 H11I 109.5 . . ?
H11H C113 H11J 109.5 . . ?
H11I C113 H11J 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C3 1.357(4) . ?
O1 B1 1.436(4) . ?
O64 C65 1.365(4) . ?
O64 B63 1.453(4) . ?
O77 C76 1.352(4) . ?
O77 B63 1.445(4) . ?
O2 C14 1.359(4) . ?
O2 B1 1.465(4) . ?
N79 C80 1.331(4) . ?
N79 C93 1.448(4) . ?
N79 B63 1.566(4) . ?
N78 C82 1.327(4) . ?
N78 C83 1.447(4) . ?
N78 B63 1.563(4) . ?
N103 H103 0.8800 . ?
N103 C80 1.357(4) . ?
N103 C104 1.429(4) . ?
N114 H114 0.8800 . ?
N114 C82 1.356(4) . ?
N114 C115 1.432(4) . ?
N2 C2 1.333(4) . ?
N2 C21 1.453(4) . ?
N2 B1 1.560(4) . ?
N81 C82 1.337(4) . ?
N81 C80 1.347(4) . ?
N1 C1 1.325(4) . ?
N1 C31 1.452(4) . ?
N1 B1 1.584(4) . ?
N4 H4 0.8800 . ?
N4 C1 1.357(4) . ?
N4 C42 1.432(4) . ?
N5 H5 0.8800 . ?
N5 C2 1.355(4) . ?
N5 C53 1.433(4) . ?
N3 C2 1.335(4) . ?
N3 C1 1.345(4) . ?
C42 C47 1.404(5) . ?
C42 C43 1.400(5) . ?
C115 C120 1.398(5) . ?
C115 C116 1.406(5) . ?
C47 C46 1.383(5) . ?
C47 C50 1.507(5) . ?
C84 C83 1.406(5) . ?
C84 C89 1.520(5) . ?
C84 C85 1.392(5) . ?
C21 C26 1.400(5) . ?
C21 C22 1.412(5) . ?
C53 C58 1.405(5) . ?
C53 C54 1.391(5) . ?
C76 C75 1.407(5) . ?
C76 C71 1.398(5) . ?
C14 C9 1.407(5) . ?
C14 C13 1.392(5) . ?
C70 C65 1.404(5) . ?
C70 C69 1.404(5) . ?
C70 C71 1.483(5) . ?
C93 C94 1.401(5) . ?
C93 C98 1.404(5) . ?
C31 C36 1.405(5) . ?
C31 C32 1.416(5) . ?
C120 C119 1.379(5) . ?
C120 C123 1.509(5) . ?
C83 C88 1.404(5) . ?
C8 C9 1.487(5) . ?
C8 C7 1.395(5) . ?
C8 C3 1.403(5) . ?
C36 C39 1.515(5) . ?
C36 C35 1.388(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.527(5) . ?
C9 C10 1.398(5) . ?
C105 C110 1.509(5) . ?
C105 C104 1.409(5) . ?
C105 C106 1.384(5) . ?
C46 H46 0.9500 . ?
C46 C45 1.384(6) . ?
C4 H4A 0.9500 . ?
C4 C3 1.404(5) . ?
C4 C5 1.372(5) . ?
C65 C66 1.398(5) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C101 C98 1.508(5) . ?
C101 C102 1.528(5) . ?
C7 H7 0.9500 . ?
C7 C6 1.380(5) . ?
C43 C44 1.394(5) . ?
C43 C48 1.502(5) . ?
C109 C104 1.388(5) . ?
C109 C108 1.384(5) . ?
C109 C112 1.521(5) . ?
C88 C87 1.393(5) . ?
C88 C91 1.505(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.386(6) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C94 1.509(5) . ?
C99 C100 1.532(5) . ?
C119 H119 0.9500 . ?
C119 C118 1.383(6) . ?
C97 H97 0.9500 . ?
C97 C98 1.391(5) . ?
C97 C96 1.390(6) . ?
C69 H69 0.9500 . ?
C69 C68 1.381(6) . ?
C26 C25 1.394(5) . ?
C26 C29 1.513(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.380(6) . ?
C94 C95 1.397(5) . ?
C58 C57 1.383(5) . ?
C58 C61 1.507(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.385(5) . ?
C33 C34 1.399(6) . ?
C75 H75 0.9500 . ?
C75 C74 1.377(5) . ?
C68 H68 0.9500 . ?
C68 C67 1.387(6) . ?
C74 H74 0.9500 . ?
C74 C73 1.382(6) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.531(5) . ?
C71 C72 1.400(5) . ?
C95 H95 0.9500 . ?
C95 C96 1.372(5) . ?
C32 C37 1.507(5) . ?
C108 H108 0.9500 . ?
C108 C107 1.393(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.384(6) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.522(5) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 C91 1.524(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(5) . ?
C54 C55 1.383(5) . ?
C54 C59 1.523(6) . ?
C45 H45 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.385(5) . ?
C67 H67 0.9500 . ?
C67 C66 1.372(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.372(6) . ?
C5 H5A 0.9500 . ?
C57 H57 0.9500 . ?
C57 C56 1.364(6) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C66 H66 0.9500 . ?
C22 C23 1.398(5) . ?
C22 C27 1.509(5) . ?
C116 C117 1.398(5) . ?
C116 C121 1.503(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.385(6) . ?
C12 C13 1.380(5) . ?
C11 H11 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.519(6) . ?
C96 H96 0.9500 . ?
C87 H87 0.9500 . ?
C87 C86 1.380(5) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.520(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.391(5) . ?
C34 H34 0.9500 . ?
C73 H73 0.9500 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C117 H117 0.9500 . ?
C117 C118 1.380(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C118 H118 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.523(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.397(6) . ?
C13 H13 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.510(6) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C112 C113 1.508(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(6) . ?
C24 H24 0.9500 . ?
C123 H12A 0.9900 . ?
C123 H12B 0.9900 . ?
C123 C124 1.526(6) . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C111 H11G 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C106 H106 0.9500 . ?
C106 C107 1.374(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.512(6) . ?
C86 H86 0.9500 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.516(6) . ?
C107 H107 0.9500 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C56 H56 0.9500 . ?
C100 H10F 0.9800 . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.531(6) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C121 C122 1.524(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C122 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C124 H12J 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C113 H11J 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O64 C65 C66 C67 179.7(3) . . . . ?
O77 C76 C75 C74 176.1(3) . . . . ?
O77 C76 C71 C70 4.5(5) . . . . ?
O77 C76 C71 C72 -176.9(3) . . . . ?
O2 C14 C9 C8 10.1(5) . . . . ?
O2 C14 C9 C10 -178.2(3) . . . . ?
O2 C14 C13 C12 -179.6(3) . . . . ?
N79 C93 C94 C99 13.2(5) . . . . ?
N79 C93 C94 C95 -169.2(3) . . . . ?
N79 C93 C98 C101 -13.9(4) . . . . ?
N79 C93 C98 C97 168.5(3) . . . . ?
N78 C83 C88 C87 -175.6(3) . . . . ?
N78 C83 C88 C91 7.7(5) . . . . ?
N114 C115 C120 C119 176.2(3) . . . . ?
N114 C115 C120 C123 -3.4(4) . . . . ?
N114 C115 C116 C117 -176.0(3) . . . . ?
N114 C115 C116 C121 6.1(5) . . . . ?
N2 C21 C26 C25 177.4(3) . . . . ?
N2 C21 C26 C29 -3.6(5) . . . . ?
N2 C21 C22 C23 -178.0(3) . . . . ?
N2 C21 C22 C27 1.3(5) . . . . ?
N1 C31 C36 C39 10.0(4) . . . . ?
N1 C31 C36 C35 -174.4(3) . . . . ?
N1 C31 C32 C33 176.0(3) . . . . ?
N1 C31 C32 C37 -5.5(4) . . . . ?
N4 C42 C47 C46 174.8(3) . . . . ?
N4 C42 C47 C50 -5.4(4) . . . . ?
N4 C42 C43 C44 -174.9(3) . . . . ?
N4 C42 C43 C48 7.5(5) . . . . ?
N5 C53 C58 C57 179.2(3) . . . . ?
N5 C53 C58 C61 -2.1(5) . . . . ?
N5 C53 C54 C55 -178.8(3) . . . . ?
N5 C53 C54 C59 1.5(5) . . . . ?
C82 N78 C83 C84 91.1(4) . . . . ?
C82 N78 C83 C88 -89.3(4) . . . . ?
C82 N78 B63 O64 106.0(3) . . . . ?
C82 N78 B63 O77 -130.0(3) . . . . ?
C82 N78 B63 N79 -15.4(4) . . . . ?
C82 N114 C115 C120 77.5(4) . . . . ?
C82 N114 C115 C116 -107.0(4) . . . . ?
C82 N81 C80 N79 -9.4(5) . . . . ?
C82 N81 C80 N103 170.4(3) . . . . ?
C2 N2 C21 C26 98.7(4) . . . . ?
C2 N2 C21 C22 -80.3(4) . . . . ?
C2 N2 B1 O1 151.6(3) . . . . ?
C2 N2 B1 O2 -82.4(3) . . . . ?
C2 N2 B1 N1 36.1(4) . . . . ?
C2 N5 C53 C58 84.0(4) . . . . ?
C2 N5 C53 C54 -94.8(4) . . . . ?
C2 N3 C1 N1 16.0(5) . . . . ?
C2 N3 C1 N4 -164.0(3) . . . . ?
C1 N1 C31 C36 -79.1(4) . . . . ?
C1 N1 C31 C32 101.1(3) . . . . ?
C1 N1 B1 O1 -147.5(3) . . . . ?
C1 N1 B1 O2 85.8(3) . . . . ?
C1 N1 B1 N2 -27.3(4) . . . . ?
C1 N4 C42 C47 83.3(4) . . . . ?
C1 N4 C42 C43 -101.3(4) . . . . ?
C1 N3 C2 N2 -5.7(5) . . . . ?
C1 N3 C2 N5 171.9(3) . . . . ?
C80 N79 C93 C94 -103.6(3) . . . . ?
C80 N79 C93 C98 80.7(4) . . . . ?
C80 N79 B63 O64 -108.2(3) . . . . ?
C80 N79 B63 O77 125.0(3) . . . . ?
C80 N79 B63 N78 7.1(4) . . . . ?
C80 N103 C104 C105 -96.3(4) . . . . ?
C80 N103 C104 C109 83.0(4) . . . . ?
C80 N81 C82 N78 0.3(5) . . . . ?
C80 N81 C82 N114 -178.8(3) . . . . ?
C42 N4 C1 N1 -166.7(3) . . . . ?
C42 N4 C1 N3 13.2(5) . . . . ?
C42 C47 C46 C45 0.3(5) . . . . ?
C42 C47 C50 C51 -179.7(4) . . . . ?
C42 C43 C44 C45 0.0(5) . . . . ?
C42 C43 C48 C49 91.5(4) . . . . ?
C115 N114 C82 N78 176.1(3) . . . . ?
C115 N114 C82 N81 -4.8(5) . . . . ?
C115 C120 C119 C118 -0.4(5) . . . . ?
C115 C120 C123 C124 175.2(3) . . . . ?
C115 C116 C117 C118 -0.1(5) . . . . ?
C115 C116 C121 C122 82.4(5) . . . . ?
C47 C42 C43 C44 0.5(5) . . . . ?
C47 C42 C43 C48 -177.2(3) . . . . ?
C47 C46 C45 C44 0.1(5) . . . . ?
C84 C83 C88 C87 4.1(5) . . . . ?
C84 C83 C88 C91 -172.6(3) . . . . ?
C84 C85 C86 C87 1.7(5) . . . . ?
C21 N2 C2 N5 -16.9(4) . . . . ?
C21 N2 C2 N3 160.7(3) . . . . ?
C21 N2 B1 O1 -32.0(4) . . . . ?
C21 N2 B1 O2 93.9(3) . . . . ?
C21 N2 B1 N1 -147.5(3) . . . . ?
C21 C26 C25 C24 2.2(5) . . . . ?
C21 C26 C29 C30 121.5(4) . . . . ?
C21 C22 C23 C24 -0.7(5) . . . . ?
C21 C22 C27 C28 145.1(4) . . . . ?
C53 N5 C2 N2 -169.5(3) . . . . ?
C53 N5 C2 N3 12.8(4) . . . . ?
C53 C58 C57 C56 0.9(5) . . . . ?
C53 C58 C61 C62 -164.9(3) . . . . ?
C53 C54 C55 C56 -1.7(5) . . . . ?
C53 C54 C59 C60 179.0(3) . . . . ?
C76 O77 B63 O64 14.9(4) . . . . ?
C76 O77 B63 N79 141.8(3) . . . . ?
C76 O77 B63 N78 -103.9(3) . . . . ?
C76 C75 C74 C73 1.0(5) . . . . ?
C76 C71 C72 C73 1.8(5) . . . . ?
C14 O2 B1 O1 -42.2(4) . . . . ?
C14 O2 B1 N2 -167.1(3) . . . . ?
C14 O2 B1 N1 79.9(4) . . . . ?
C14 C9 C10 C11 -4.6(5) . . . . ?
C70 C65 C66 C67 5.4(5) . . . . ?
C70 C69 C68 C67 0.4(5) . . . . ?
C70 C71 C72 C73 -179.6(3) . . . . ?
C93 N79 C80 N103 6.4(4) . . . . ?
C93 N79 C80 N81 -173.8(3) . . . . ?
C93 N79 B63 O64 70.1(4) . . . . ?
C93 N79 B63 O77 -56.7(3) . . . . ?
C93 N79 B63 N78 -174.6(2) . . . . ?
C93 C94 C95 C96 -0.7(5) . . . . ?
C31 N1 C1 N4 0.6(4) . . . . ?
C31 N1 C1 N3 -179.3(3) . . . . ?
C31 N1 B1 O1 35.4(4) . . . . ?
C31 N1 B1 O2 -91.3(3) . . . . ?
C31 N1 B1 N2 155.6(3) . . . . ?
C31 C36 C39 C40 -162.3(3) . . . . ?
C31 C36 C35 C34 -2.7(5) . . . . ?
C31 C32 C37 C38 -160.1(3) . . . . ?
C120 C115 C116 C117 -0.6(5) . . . . ?
C120 C115 C116 C121 -178.5(3) . . . . ?
C120 C119 C118 C117 -0.3(5) . . . . ?
C83 N78 C82 N114 8.1(4) . . . . ?
C83 N78 C82 N81 -171.0(3) . . . . ?
C83 N78 B63 O64 -70.0(3) . . . . ?
C83 N78 B63 O77 54.0(3) . . . . ?
C83 N78 B63 N79 168.6(2) . . . . ?
C83 C84 C89 C90 175.2(3) . . . . ?
C83 C84 C85 C86 2.1(5) . . . . ?
C83 C88 C87 C86 -0.1(5) . . . . ?
C83 C88 C91 C92 -122.4(3) . . . . ?
C8 C9 C10 C11 167.2(3) . . . . ?
C8 C7 C6 C5 -0.1(5) . . . . ?
C36 C31 C32 C33 -3.8(5) . . . . ?
C36 C31 C32 C37 174.7(3) . . . . ?
C36 C35 C34 C33 -1.7(5) . . . . ?
C39 C36 C35 C34 173.0(3) . . . . ?
C9 C14 C13 C12 -5.6(5) . . . . ?
C9 C8 C7 C6 -176.2(3) . . . . ?
C9 C8 C3 O1 -9.5(5) . . . . ?
C9 C8 C3 C4 175.6(3) . . . . ?
C9 C10 C11 C12 -1.6(5) . . . . ?
C105 C106 C107 C108 1.8(6) . . . . ?
C46 C47 C50 C51 0.1(5) . . . . ?
C65 O64 B63 O77 49.3(4) . . . . ?
C65 O64 B63 N79 -73.2(4) . . . . ?
C65 O64 B63 N78 171.2(3) . . . . ?
C65 C70 C69 C68 4.8(5) . . . . ?
C65 C70 C71 C76 34.6(5) . . . . ?
C65 C70 C71 C72 -143.9(3) . . . . ?
C7 C8 C9 C14 137.8(3) . . . . ?
C7 C8 C9 C10 -33.7(5) . . . . ?
C7 C8 C3 O1 175.0(3) . . . . ?
C7 C8 C3 C4 0.1(5) . . . . ?
C7 C6 C5 C4 1.0(5) . . . . ?
C43 C42 C47 C46 -0.6(5) . . . . ?
C43 C42 C47 C50 179.2(3) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C109 C108 C107 C106 -1.4(5) . . . . ?
C88 C87 C86 C85 -2.8(5) . . . . ?
C35 C36 C39 C40 22.1(5) . . . . ?
C3 O1 B1 O2 -30.0(4) . . . . ?
C3 O1 B1 N2 90.3(4) . . . . ?
C3 O1 B1 N1 -155.3(3) . . . . ?
C3 C8 C9 C14 -37.6(5) . . . . ?
C3 C8 C9 C10 150.9(3) . . . . ?
C3 C8 C7 C6 -0.4(5) . . . . ?
C3 C4 C5 C6 -1.4(5) . . . . ?
C99 C94 C95 C96 177.1(3) . . . . ?
C119 C120 C123 C124 -4.3(5) . . . . ?
C69 C70 C65 O64 178.6(3) . . . . ?
C69 C70 C65 C66 -7.5(4) . . . . ?
C69 C70 C71 C76 -152.1(3) . . . . ?
C69 C70 C71 C72 29.4(4) . . . . ?
C69 C68 C67 C66 -2.7(5) . . . . ?
C26 C21 C22 C23 3.0(5) . . . . ?
C26 C21 C22 C27 -177.7(3) . . . . ?
C26 C25 C24 C23 0.0(6) . . . . ?
C44 C43 C48 C49 -86.1(4) . . . . ?
C94 C93 C98 C101 170.5(3) . . . . ?
C94 C93 C98 C97 -7.1(5) . . . . ?
C94 C95 C96 C97 -4.1(5) . . . . ?
C58 C53 C54 C55 2.4(5) . . . . ?
C58 C53 C54 C59 -177.3(3) . . . . ?
C58 C57 C56 C55 -0.2(6) . . . . ?
C33 C32 C37 C38 18.4(5) . . . . ?
C75 C76 C71 C70 179.0(3) . . . . ?
C75 C76 C71 C72 -2.4(5) . . . . ?
C75 C74 C73 C72 -1.6(6) . . . . ?
C68 C67 C66 C65 -0.1(5) . . . . ?
C110 C105 C104 N103 0.1(5) . . . . ?
C110 C105 C104 C109 -179.2(3) . . . . ?
C110 C105 C106 C107 177.9(3) . . . . ?
C71 C76 C75 C74 1.1(5) . . . . ?
C71 C70 C65 O64 -8.0(5) . . . . ?
C71 C70 C65 C66 165.9(3) . . . . ?
C71 C70 C69 C68 -168.9(3) . . . . ?
C71 C72 C73 C74 0.2(6) . . . . ?
C104 N103 C80 N79 164.8(3) . . . . ?
C104 N103 C80 N81 -15.1(4) . . . . ?
C104 C105 C110 C111 90.4(4) . . . . ?
C104 C105 C106 C107 -0.8(5) . . . . ?
C104 C109 C108 C107 0.1(5) . . . . ?
C104 C109 C112 C113 -173.2(4) . . . . ?
C32 C31 C36 C39 -170.2(3) . . . . ?
C32 C31 C36 C35 5.4(5) . . . . ?
C32 C33 C34 C35 3.4(5) . . . . ?
C108 C109 C104 N103 -178.4(3) . . . . ?
C108 C109 C104 C105 0.9(5) . . . . ?
C108 C109 C112 C113 6.3(5) . . . . ?
C89 C84 C83 N78 -7.3(4) . . . . ?
C89 C84 C83 C88 173.0(3) . . . . ?
C89 C84 C85 C86 -175.9(3) . . . . ?
C54 C53 C58 C57 -2.0(5) . . . . ?
C54 C53 C58 C61 176.7(3) . . . . ?
C54 C55 C56 C57 0.6(6) . . . . ?
C98 C93 C94 C99 -171.3(3) . . . . ?
C98 C93 C94 C95 6.3(5) . . . . ?
C98 C97 C96 C95 3.2(5) . . . . ?
C25 C26 C29 C30 -59.5(4) . . . . ?
C5 C4 C3 O1 -174.4(3) . . . . ?
C5 C4 C3 C8 0.8(5) . . . . ?
C57 C58 C61 C62 13.7(6) . . . . ?
C22 C21 C26 C25 -3.7(5) . . . . ?
C22 C21 C26 C29 175.3(3) . . . . ?
C22 C23 C24 C25 -0.7(6) . . . . ?
C116 C115 C120 C119 0.8(5) . . . . ?
C116 C115 C120 C123 -178.7(3) . . . . ?
C116 C117 C118 C119 0.5(5) . . . . ?
C11 C12 C13 C14 -0.8(5) . . . . ?
C50 C47 C46 C45 -179.5(3) . . . . ?
C96 C97 C98 C93 2.2(5) . . . . ?
C96 C97 C98 C101 -175.4(3) . . . . ?
C87 C88 C91 C92 61.1(4) . . . . ?
C85 C84 C83 N78 174.5(3) . . . . ?
C85 C84 C83 C88 -5.1(5) . . . . ?
C85 C84 C89 C90 -6.7(5) . . . . ?
C34 C33 C32 C31 -0.6(5) . . . . ?
C34 C33 C32 C37 -179.2(3) . . . . ?
C91 C88 C87 C86 176.7(3) . . . . ?
C117 C116 C121 C122 -95.4(4) . . . . ?
C29 C26 C25 C24 -176.9(3) . . . . ?
C55 C54 C59 C60 -0.7(5) . . . . ?
C13 C14 C9 C8 -163.6(3) . . . . ?
C13 C14 C9 C10 8.1(5) . . . . ?
C13 C12 C11 C10 4.4(5) . . . . ?
C59 C54 C55 C56 178.0(3) . . . . ?
C112 C109 C104 N103 1.1(4) . . . . ?
C112 C109 C104 C105 -179.6(3) . . . . ?
C112 C109 C108 C107 -179.4(3) . . . . ?
C23 C22 C27 C28 -35.6(5) . . . . ?
C123 C120 C119 C118 179.2(3) . . . . ?
C106 C105 C110 C111 -88.1(4) . . . . ?
C106 C105 C104 N103 178.7(3) . . . . ?
C106 C105 C104 C109 -0.5(5) . . . . ?
C48 C43 C44 C45 177.7(3) . . . . ?
C61 C58 C57 C56 -177.7(4) . . . . ?
B63 O64 C65 C70 -51.8(4) . . . . ?
B63 O64 C65 C66 134.2(3) . . . . ?
B63 O77 C76 C75 140.2(3) . . . . ?
B63 O77 C76 C71 -45.0(5) . . . . ?
B63 N79 C80 N103 -175.4(3) . . . . ?
B63 N79 C80 N81 4.4(5) . . . . ?
B63 N79 C93 C94 78.1(4) . . . . ?
B63 N79 C93 C98 -97.6(3) . . . . ?
B63 N78 C82 N114 -167.9(3) . . . . ?
B63 N78 C82 N81 13.0(5) . . . . ?
B63 N78 C83 C84 -92.8(3) . . . . ?
B63 N78 C83 C88 86.9(4) . . . . ?
C102 C101 C98 C93 175.5(3) . . . . ?
C102 C101 C98 C97 -6.9(5) . . . . ?
C100 C99 C94 C93 135.7(3) . . . . ?
C100 C99 C94 C95 -41.8(4) . . . . ?
C27 C22 C23 C24 179.9(4) . . . . ?
B1 O1 C3 C8 60.6(4) . . . . ?
B1 O1 C3 C4 -124.4(3) . . . . ?
B1 O2 C14 C9 50.4(4) . . . . ?
B1 O2 C14 C13 -135.8(3) . . . . ?
B1 N2 C2 N5 159.6(3) . . . . ?
B1 N2 C2 N3 -22.8(5) . . . . ?
B1 N2 C21 C26 -77.7(4) . . . . ?
B1 N2 C21 C22 103.3(3) . . . . ?
B1 N1 C1 N4 -176.5(3) . . . . ?
B1 N1 C1 N3 3.6(4) . . . . ?
B1 N1 C31 C36 98.0(3) . . . . ?
B1 N1 C31 C32 -81.8(4) . . . . ?
C121 C116 C117 C118 177.8(3) . . . . ?
