#------------------------------------------------------------------------------
#$Date: 2025-07-06 19:33:06 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 301052 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/37/7063707.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_7063707
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         'C48 H58 B N5 O2'
_chemical_formula_sum            'C48 H58 B N5 O2'
_chemical_formula_weight         747.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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                90
_cell_angle_beta                 103.435(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4681(3)
_cell_length_b                   16.5069(4)
_cell_length_c                   17.7735(4)
_cell_measurement_reflns_used    20851
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      77.8110
_cell_measurement_theta_min      3.6040
_cell_volume                     4128.57(16)
_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
'olex2.solve 1.5-ac5-021 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -35.00   0.50    2.79    --  -38.50 -39.00-129.00  138
  2  ω    -42.00  28.00   0.50    2.79    --  -38.50  39.00  24.00  140
  3  ω    -17.00  53.00   0.50    2.79    --   49.06 -39.00-129.00  140
  4  ω     46.00 115.00   0.50    2.79    --   49.06  39.00  24.00  138
  5  ω     42.00 111.00   0.50    9.81    --  107.46 -39.00-129.00  138
  6  ω    104.00 173.00   0.50    9.81    --  107.46  39.00  24.00  138
  7  ω   -108.00 -33.00   0.50    2.79    --  -38.50 -19.00 -90.00  150
  8  ω    -14.00  61.00   0.50    2.79    --   49.06 -57.00  60.00  150
  9  ω     28.00  98.00   0.50    2.79    --   49.06-125.00 120.00  140
 10  ω     43.00 112.00   0.50    9.81    --  107.46 -45.00  30.00  138
 11  ω     45.00 113.00   0.50    9.81    --  107.46-125.00   0.00  136
 12  ω     39.00 107.00   0.50    9.81    --  107.46 -94.00  30.00  136
 13  ω    103.00 172.00   0.50    9.81    --  107.46  77.00 120.00  138
 14  ω     45.00 121.00   0.50    9.81    --  107.46 -61.00-180.00  152
 15  ω     39.00 107.00   0.50    9.81    --  107.46 -94.00 150.00  136
 16  ω     58.00 113.00   0.50    9.81    --  107.46-125.00  90.00  110
 17  ω    105.00 175.00   0.50    9.81    --  107.46  15.00  90.00  140
 18  ω    117.00 157.00   0.50    9.81    --  107.46  77.00 -60.00   80
 19  ω    104.00 141.00   0.50    9.81    --  107.46  77.00  90.00   74
 20  ω     44.00  71.00   0.50    9.81    --  107.46 -77.00  30.00   54
 21  ω     83.00 111.00   0.50    9.81    --  107.46 -77.00  30.00   56
 22  ω     53.00  89.00   0.50    9.81    --  107.46 -61.00   0.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Dual, Cu at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33423
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.228
_diffrn_reflns_theta_min         3.560
_exptl_absorpt_coefficient_mu    0.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64659
_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    1.203
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.363
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         8637
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0870P)²+1.1910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1448
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7407
_reflns_number_total             8637
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj00446b2.cif
_cod_data_source_block           sr-c3-211_auto
_cod_depositor_comments
'Adding full bibliography for 7063704--7063710.cif.'
_cod_database_code               7063707
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.895
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C31(H31a,H31b), C21(H21a,H21b), C33(H33a,H33b), C23(H23a,H23b), C55(H55a,
 H55b), C53(H53a,H53b), C42(H42a,H42b), C44(H44a,H44b)
2.b Aromatic/amide H refined with riding coordinates:
 N5(H5), N4(H4), C51(H51), C4(H4a), C49(H49), C7(H7), C50(H50), C28(H28),
 C29(H29), C40(H40), C27(H27), C6(H6), C19(H19), C18(H18), C38(H38), C17(H17),
 C5(H5a), C39(H39)
2.c Idealised Me refined as rotating group:
 C56(H56a,H56b,H56c), C22(H22a,H22b,H22c), C32(H32a,H32b,H32c), C24(H24a,H24b,
 H24c), C45(H45a,H45b,H45c), C34(H34a,H34b,H34c), C54(H54a,H54b,H54c), C43(H43a,
 H43b,H43c)
;
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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
O2 O 0.87856(7) 0.74744(6) 0.42340(5) 0.0257(2) Uani 1 1 d . . . . .
O1 O 0.91244(6) 0.75900(6) 0.55876(5) 0.0247(2) Uani 1 1 d . . . . .
N5 N 0.62816(8) 0.88992(7) 0.49694(7) 0.0251(2) Uani 1 1 d . . . . .
H5 H 0.6493 0.9349 0.4803 0.030 Uiso 1 1 calc R U . . .
N4 N 0.63214(8) 0.61350(7) 0.50460(7) 0.0260(2) Uani 1 1 d . . . . .
H4 H 0.6628 0.5670 0.5098 0.031 Uiso 1 1 calc R U . . .
N2 N 0.76516(7) 0.82586(7) 0.48007(6) 0.0229(2) Uani 1 1 d . . . . .
N3 N 0.63665(8) 0.75194(7) 0.50681(7) 0.0247(2) Uani 1 1 d . . . . .
N1 N 0.77198(7) 0.67675(7) 0.49388(6) 0.0233(2) Uani 1 1 d . . . . .
C1 C 0.68207(9) 0.68226(8) 0.50146(7) 0.0234(3) Uani 1 1 d . . . . .
C3 C 0.97396(10) 0.75246(8) 0.45268(8) 0.0268(3) Uani 1 1 d . . . . .
C47 C 0.54222(9) 0.89438(8) 0.52470(8) 0.0255(3) Uani 1 1 d . . . . .
C25 C 0.79735(9) 0.89996(8) 0.45126(8) 0.0248(3) Uani 1 1 d . . . . .
C2 C 0.67853(9) 0.82115(8) 0.49482(7) 0.0229(3) Uani 1 1 d . . . . .
C36 C 0.53178(10) 0.61248(8) 0.49994(8) 0.0276(3) Uani 1 1 d . . . . .
C8 C 0.99385(10) 0.75868(8) 0.53336(8) 0.0262(3) Uani 1 1 d . . . . .
C15 C 0.81530(9) 0.59787(8) 0.49363(8) 0.0258(3) Uani 1 1 d . . . . .
C20 C 0.81465(9) 0.56019(9) 0.42259(9) 0.0298(3) Uani 1 1 d . . . . .
C52 C 0.45488(10) 0.87180(8) 0.47599(8) 0.0272(3) Uani 1 1 d . . . . .
C51 C 0.37304(10) 0.88057(9) 0.50418(9) 0.0302(3) Uani 1 1 d . . . . .
H51 H 0.3133 0.8652 0.4725 0.036 Uiso 1 1 calc R U . . .
C48 C 0.54789(10) 0.92544(8) 0.59882(8) 0.0288(3) Uani 1 1 d . . . . .
C4 C 1.04508(11) 0.75106(9) 0.41337(10) 0.0329(3) Uani 1 1 d . . . . .
H4A H 1.0313 0.7473 0.3586 0.039 Uiso 1 1 calc R U . . .
C30 C 0.77743(9) 0.91077(9) 0.37095(8) 0.0280(3) Uani 1 1 d . . . . .
C49 C 0.46400(11) 0.93336(9) 0.62409(9) 0.0329(3) Uani 1 1 d . . . . .
H49 H 0.4665 0.9543 0.6743 0.040 Uiso 1 1 calc R U . . .
C37 C 0.49858(10) 0.63327(9) 0.56534(9) 0.0319(3) Uani 1 1 d . . . . .
C26 C 0.85088(9) 0.95650(8) 0.50276(8) 0.0272(3) Uani 1 1 d . . . . .
C41 C 0.47114(10) 0.58731(9) 0.43060(9) 0.0317(3) Uani 1 1 d . . . . .
C7 C 1.08614(10) 0.76231(9) 0.57662(9) 0.0316(3) Uani 1 1 d . . . . .
H7 H 1.0997 0.7658 0.6314 0.038 Uiso 1 1 calc R U . . .
C16 C 0.85675(9) 0.56069(9) 0.56450(9) 0.0286(3) Uani 1 1 d . . . . .
C50 C 0.37730(10) 0.91133(9) 0.57742(9) 0.0329(3) Uani 1 1 d . . . . .
H50 H 0.3208 0.9173 0.5955 0.039 Uiso 1 1 calc R U . . .
C31 C 0.87336(10) 0.94275(9) 0.58922(8) 0.0305(3) Uani 1 1 d . . . . .
H31A H 0.9308 0.9084 0.6036 0.037 Uiso 1 1 calc R U . . .
H31B H 0.8202 0.9123 0.6022 0.037 Uiso 1 1 calc R U . . .
C21 C 0.86041(10) 0.60011(9) 0.64180(8) 0.0325(3) Uani 1 1 d . . . . .
H21A H 0.8259 0.5659 0.6719 0.039 Uiso 1 1 calc R U . . .
H21B H 0.8282 0.6534 0.6335 0.039 Uiso 1 1 calc R U . . .
C33 C 0.71909(10) 0.85180(10) 0.31431(8) 0.0336(3) Uani 1 1 d . . . . .
H33A H 0.6586 0.8781 0.2883 0.040 Uiso 1 1 calc R U . . .
H33B H 0.7035 0.8043 0.3431 0.040 Uiso 1 1 calc R U . . .
C28 C 0.86671(10) 1.03579(9) 0.39208(10) 0.0348(3) Uani 1 1 d . . . . .
H28 H 0.8909 1.0822 0.3716 0.042 Uiso 1 1 calc R U . . .
C29 C 0.81437(10) 0.97933(9) 0.34261(9) 0.0332(3) Uani 1 1 d . . . . .
H29 H 0.8033 0.9873 0.2883 0.040 Uiso 1 1 calc R U . . .
C23 C 0.77041(10) 0.59834(10) 0.34545(9) 0.0343(3) Uani 1 1 d . . . . .
H23A H 0.7475 0.6532 0.3543 0.041 Uiso 1 1 calc R U . . .
H23B H 0.7147 0.5657 0.3194 0.041 Uiso 1 1 calc R U . . .
C40 C 0.37399(11) 0.58449(10) 0.42783(10) 0.0389(4) Uani 1 1 d . . . . .
H40 H 0.3311 0.5671 0.3817 0.047 Uiso 1 1 calc R U . . .
C55 C 0.45149(10) 0.83995(10) 0.39600(8) 0.0316(3) Uani 1 1 d . . . . .
H55A H 0.4950 0.7930 0.4006 0.038 Uiso 1 1 calc R U . . .
H55B H 0.4761 0.8825 0.3666 0.038 Uiso 1 1 calc R U . . .
C53 C 0.64130(10) 0.94767(10) 0.65308(9) 0.0336(3) Uani 1 1 d . . . . .
H53A H 0.6296 0.9888 0.6903 0.040 Uiso 1 1 calc R U . . .
H53B H 0.6835 0.9723 0.6228 0.040 Uiso 1 1 calc R U . . .
C56 C 0.35400(10) 0.81380(10) 0.34918(9) 0.0356(3) Uani 1 1 d . . . . .
H56A H 0.3593 0.7950 0.2981 0.053 Uiso 1 1 calc R U . . .
H56B H 0.3101 0.8598 0.3432 0.053 Uiso 1 1 calc R U . . .
H56C H 0.3298 0.7697 0.3762 0.053 Uiso 1 1 calc R U . . .
C27 C 0.88413(10) 1.02506(9) 0.47135(9) 0.0324(3) Uani 1 1 d . . . . .
H27 H 0.9192 1.0649 0.5048 0.039 Uiso 1 1 calc R U . . .
C6 C 1.15923(10) 0.76066(9) 0.53694(11) 0.0367(4) Uani 1 1 d . . . . .
H6 H 1.2235 0.7632 0.5653 0.044 Uiso 1 1 calc R U . . .
C19 C 0.85703(10) 0.48386(9) 0.42453(10) 0.0352(3) Uani 1 1 d . . . . .
H19 H 0.8570 0.4570 0.3772 0.042 Uiso 1 1 calc R U . . .
C18 C 0.89886(10) 0.44672(9) 0.49335(11) 0.0367(3) Uani 1 1 d . . . . .
H18 H 0.9282 0.3952 0.4932 0.044 Uiso 1 1 calc R U . . .
C42 C 0.56847(12) 0.65559(10) 0.63933(9) 0.0371(3) Uani 1 1 d . . . . .
H42A H 0.6053 0.7031 0.6290 0.044 Uiso 1 1 calc R U . . .
H42B H 0.6137 0.6101 0.6540 0.044 Uiso 1 1 calc R U . . .
C38 C 0.40083(11) 0.63068(10) 0.55878(11) 0.0390(4) Uani 1 1 d . . . . .
H38 H 0.3760 0.6458 0.6017 0.047 Uiso 1 1 calc R U . . .
C17 C 0.89815(10) 0.48440(9) 0.56258(10) 0.0339(3) Uani 1 1 d . . . . .
H17 H 0.9263 0.4580 0.6098 0.041 Uiso 1 1 calc R U . . .
C44 C 0.50714(12) 0.56554(10) 0.36005(9) 0.0367(3) Uani 1 1 d . . . . .
H44A H 0.4647 0.5240 0.3299 0.044 Uiso 1 1 calc R U . . .
H44B H 0.5713 0.5414 0.3769 0.044 Uiso 1 1 calc R U . . .
C22 C 0.96277(11) 0.61189(11) 0.68788(9) 0.0379(3) Uani 1 1 d . . . . .
H22A H 0.9979 0.6439 0.6573 0.057 Uiso 1 1 calc R U . . .
H22B H 0.9933 0.5589 0.6997 0.057 Uiso 1 1 calc R U . . .
H22C H 0.9628 0.6405 0.7362 0.057 Uiso 1 1 calc R U . . .
C5 C 1.13920(11) 0.75544(9) 0.45753(11) 0.0374(4) Uani 1 1 d . . . . .
H5A H 1.1900 0.7548 0.4320 0.045 Uiso 1 1 calc R U . . .
C32 C 0.89006(12) 1.01960(10) 0.63815(10) 0.0387(4) Uani 1 1 d . . . . .
H32A H 0.8369 1.0570 0.6205 0.058 Uiso 1 1 calc R U . . .
H32B H 0.9492 1.0454 0.6329 0.058 Uiso 1 1 calc R U . . .
H32C H 0.8948 1.0057 0.6925 0.058 Uiso 1 1 calc R U . . .
C24 C 0.83940(12) 0.60480(11) 0.29210(10) 0.0412(4) Uani 1 1 d . . . . .
H24A H 0.8070 0.6299 0.2431 0.062 Uiso 1 1 calc R U . . .
H24B H 0.8613 0.5505 0.2821 0.062 Uiso 1 1 calc R U . . .
H24C H 0.8941 0.6381 0.3170 0.062 Uiso 1 1 calc R U . . .
C45 C 0.51236(12) 0.63792(11) 0.30763(10) 0.0410(4) Uani 1 1 d . . . . .
H45A H 0.5355 0.6199 0.2628 0.061 Uiso 1 1 calc R U . . .
H45B H 0.5559 0.6786 0.3365 0.061 Uiso 1 1 calc R U . . .
H45C H 0.4490 0.6617 0.2900 0.061 Uiso 1 1 calc R U . . .
B1 B 0.83238(10) 0.75224(9) 0.48906(9) 0.0238(3) Uani 1 1 d . . . . .
C39 C 0.33922(11) 0.60641(10) 0.49075(11) 0.0425(4) Uani 1 1 d . . . . .
H39 H 0.2728 0.6049 0.4875 0.051 Uiso 1 1 calc R U . . .
C34 C 0.76999(12) 0.82280(12) 0.25304(9) 0.0432(4) Uani 1 1 d . . . . .
H34A H 0.7796 0.8687 0.2207 0.065 Uiso 1 1 calc R U . . .
H34B H 0.7313 0.7815 0.2206 0.065 Uiso 1 1 calc R U . . .
H34C H 0.8317 0.7996 0.2784 0.065 Uiso 1 1 calc R U . . .
C54 C 0.69131(12) 0.87499(11) 0.69762(10) 0.0433(4) Uani 1 1 d . . . . .
H54A H 0.7028 0.8339 0.6610 0.065 Uiso 1 1 calc R U . . .
H54B H 0.6512 0.8520 0.7297 0.065 Uiso 1 1 calc R U . . .
H54C H 0.7521 0.8923 0.7307 0.065 Uiso 1 1 calc R U . . .
C43 C 0.52675(15) 0.67523(12) 0.70794(11) 0.0499(4) Uani 1 1 d . . . . .
H43A H 0.4845 0.7222 0.6956 0.075 Uiso 1 1 calc R U . . .
H43B H 0.5782 0.6876 0.7530 0.075 Uiso 1 1 calc R U . . .
H43C H 0.4906 0.6286 0.7196 0.075 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 O2 B1 107.46(10) . . ?
C8 O1 B1 106.88(10) . . ?
C47 N5 H5 117.8 . . ?
C2 N5 H5 117.8 . . ?
C2 N5 C47 124.37(11) . . ?
C1 N4 H4 118.3 . . ?
C1 N4 C36 123.37(11) . . ?
C36 N4 H4 118.3 . . ?
C25 N2 B1 117.18(10) . . ?
C2 N2 C25 120.76(11) . . ?
C2 N2 B1 122.00(11) . . ?
C2 N3 C1 118.42(11) . . ?
C1 N1 C15 119.51(11) . . ?
C1 N1 B1 121.88(11) . . ?
C15 N1 B1 118.55(10) . . ?
N3 C1 N4 116.23(11) . . ?
N3 C1 N1 124.65(12) . . ?
N1 C1 N4 119.12(12) . . ?
O2 C3 C8 110.21(12) . . ?
O2 C3 C4 128.24(14) . . ?
C4 C3 C8 121.55(14) . . ?
C52 C47 N5 119.91(12) . . ?
C48 C47 N5 118.33(12) . . ?
C48 C47 C52 121.67(12) . . ?
C30 C25 N2 117.54(12) . . ?
C30 C25 C26 122.04(13) . . ?
C26 C25 N2 120.35(12) . . ?
N2 C2 N5 119.36(12) . . ?
N3 C2 N5 116.51(11) . . ?
N3 C2 N2 124.12(12) . . ?
C37 C36 N4 119.15(13) . . ?
C41 C36 N4 118.23(13) . . ?
C41 C36 C37 122.57(13) . . ?
O1 C8 C3 110.72(12) . . ?
O1 C8 C7 128.17(14) . . ?
C7 C8 C3 121.10(13) . . ?
C20 C15 N1 119.27(12) . . ?
C16 C15 N1 119.09(12) . . ?
C16 C15 C20 121.65(13) . . ?
C15 C20 C23 122.97(13) . . ?
C19 C20 C15 117.73(14) . . ?
C19 C20 C23 119.30(13) . . ?
C47 C52 C55 120.09(12) . . ?
C51 C52 C47 117.86(13) . . ?
C51 C52 C55 122.05(13) . . ?
C52 C51 H51 119.4 . . ?
C50 C51 C52 121.26(13) . . ?
C50 C51 H51 119.4 . . ?
C47 C48 C53 122.55(13) . . ?
C49 C48 C47 118.22(13) . . ?
C49 C48 C53 119.19(13) . . ?
C3 C4 H4A 121.4 . . ?
C3 C4 C5 117.29(15) . . ?
C5 C4 H4A 121.4 . . ?
C25 C30 C33 123.25(13) . . ?
C29 C30 C25 117.78(13) . . ?
C29 C30 C33 118.97(13) . . ?
C48 C49 H49 119.4 . . ?
C50 C49 C48 121.22(14) . . ?
C50 C49 H49 119.4 . . ?
C36 C37 C42 119.65(13) . . ?
C38 C37 C36 117.44(15) . . ?
C38 C37 C42 122.91(14) . . ?
C25 C26 C31 121.17(12) . . ?
C27 C26 C25 117.80(13) . . ?
C27 C26 C31 121.02(13) . . ?
C36 C41 C44 122.40(13) . . ?
C40 C41 C36 117.45(14) . . ?
C40 C41 C44 120.14(14) . . ?
C8 C7 H7 121.1 . . ?
C8 C7 C6 117.71(15) . . ?
C6 C7 H7 121.1 . . ?
C15 C16 C21 123.04(13) . . ?
C17 C16 C15 117.90(14) . . ?
C17 C16 C21 119.05(13) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 C51 119.77(13) . . ?
C49 C50 H50 120.1 . . ?
C26 C31 H31A 108.5 . . ?
C26 C31 H31B 108.5 . . ?
C26 C31 C32 115.01(13) . . ?
H31A C31 H31B 107.5 . . ?
C32 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C16 C21 H21A 109.3 . . ?
C16 C21 H21B 109.3 . . ?
C16 C21 C22 111.53(12) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C30 C33 H33A 109.0 . . ?
C30 C33 H33B 109.0 . . ?
C30 C33 C34 112.97(13) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C29 C28 H28 119.8 . . ?
C29 C28 C27 120.35(14) . . ?
C27 C28 H28 119.8 . . ?
C30 C29 H29 119.4 . . ?
C28 C29 C30 121.15(14) . . ?
C28 C29 H29 119.4 . . ?
C20 C23 H23A 109.0 . . ?
C20 C23 H23B 109.0 . . ?
C20 C23 C24 113.05(13) . . ?
H23A C23 H23B 107.8 . . ?
C24 C23 H23A 109.0 . . ?
C24 C23 H23B 109.0 . . ?
C41 C40 H40 119.4 . . ?
C39 C40 C41 121.17(15) . . ?
C39 C40 H40 119.4 . . ?
C52 C55 H55A 108.3 . . ?
C52 C55 H55B 108.3 . . ?
C52 C55 C56 115.93(12) . . ?
H55A C55 H55B 107.4 . . ?
C56 C55 H55A 108.3 . . ?
C56 C55 H55B 108.3 . . ?
C48 C53 H53A 109.0 . . ?
C48 C53 H53B 109.0 . . ?
C48 C53 C54 112.73(13) . . ?
H53A C53 H53B 107.8 . . ?
C54 C53 H53A 109.0 . . ?
C54 C53 H53B 109.0 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.84(14) . . ?
C28 C27 H27 119.6 . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 120.91(14) . . ?
C5 C6 H6 119.5 . . ?
C20 C19 H19 119.2 . . ?
C18 C19 C20 121.54(14) . . ?
C18 C19 H19 119.2 . . ?
C19 C18 H18 120.1 . . ?
C19 C18 C17 119.90(14) . . ?
C17 C18 H18 120.1 . . ?
C37 C42 H42A 108.2 . . ?
C37 C42 H42B 108.2 . . ?
C37 C42 C43 116.27(15) . . ?
H42A C42 H42B 107.4 . . ?
C43 C42 H42A 108.2 . . ?
C43 C42 H42B 108.2 . . ?
C37 C38 H38 119.4 . . ?
C39 C38 C37 121.16(16) . . ?
C39 C38 H38 119.4 . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.28(15) . . ?
C18 C17 H17 119.4 . . ?
C41 C44 H44A 108.9 . . ?
C41 C44 H44B 108.9 . . ?
C41 C44 C45 113.34(13) . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 H44A 108.9 . . ?
C45 C44 H44B 108.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 C4 121.42(14) . . ?
C6 C5 H5A 119.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O2 B1 O1 104.72(10) . . ?
O2 B1 N2 110.56(11) . . ?
O2 B1 N1 111.64(11) . . ?
O1 B1 N2 112.14(11) . . ?
O1 B1 N1 110.90(11) . . ?
N1 B1 N2 106.98(11) . . ?
C40 C39 C38 120.18(14) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
O2 C3 1.3597(17) . ?
O2 B1 1.4755(17) . ?
O1 C8 1.3558(16) . ?
O1 B1 1.4907(17) . ?
N5 H5 0.8800 . ?
N5 C47 1.4423(17) . ?
N5 C2 1.3541(17) . ?
N4 H4 0.8800 . ?
N4 C1 1.3535(17) . ?
N4 C36 1.4352(17) . ?
N2 C25 1.4443(17) . ?
N2 C2 1.3411(16) . ?
N2 B1 1.5413(18) . ?
N3 C1 1.3390(17) . ?
N3 C2 1.3333(17) . ?
N1 C1 1.3416(16) . ?
N1 C15 1.4456(17) . ?
N1 B1 1.5357(18) . ?
C3 C8 1.399(2) . ?
C3 C4 1.372(2) . ?
C47 C52 1.4060(19) . ?
C47 C48 1.398(2) . ?
C25 C30 1.4005(19) . ?
C25 C26 1.4069(19) . ?
C36 C37 1.400(2) . ?
C36 C41 1.400(2) . ?
C8 C7 1.3786(19) . ?
C15 C20 1.4056(19) . ?
C15 C16 1.404(2) . ?
C20 C23 1.509(2) . ?
C20 C19 1.398(2) . ?
C52 C51 1.3962(19) . ?
C52 C55 1.506(2) . ?
C51 H51 0.9500 . ?
C51 C50 1.385(2) . ?
C48 C49 1.395(2) . ?
C48 C53 1.512(2) . ?
C4 H4A 0.9500 . ?
C4 C5 1.407(2) . ?
C30 C33 1.509(2) . ?
C30 C29 1.395(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.382(2) . ?
C37 C42 1.507(2) . ?
C37 C38 1.392(2) . ?
C26 C31 1.512(2) . ?
C26 C27 1.396(2) . ?
C41 C40 1.396(2) . ?
C41 C44 1.509(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.401(2) . ?
C16 C21 1.510(2) . ?
C16 C17 1.398(2) . ?
C50 H50 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.525(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.529(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.527(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(2) . ?
C28 C27 1.384(2) . ?
C29 H29 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.532(2) . ?
C40 H40 0.9500 . ?
C40 C39 1.377(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.524(2) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.524(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C27 H27 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.376(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.376(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.381(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.516(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.384(3) . ?
C17 H17 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.528(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C5 H5A 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C39 H39 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 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
O2 C3 C8 O1 -0.82(15) . . . . ?
O2 C3 C8 C7 178.19(12) . . . . ?
O2 C3 C4 C5 -178.60(13) . . . . ?
O1 C8 C7 C6 179.68(13) . . . . ?
N5 C47 C52 C51 -177.18(12) . . . . ?
N5 C47 C52 C55 2.4(2) . . . . ?
N5 C47 C48 C49 176.94(12) . . . . ?
N5 C47 C48 C53 -5.3(2) . . . . ?
N4 C36 C37 C42 -0.5(2) . . . . ?
N4 C36 C37 C38 -179.30(13) . . . . ?
N4 C36 C41 C40 178.22(13) . . . . ?
N4 C36 C41 C44 -3.2(2) . . . . ?
N2 C25 C30 C33 4.13(19) . . . . ?
N2 C25 C30 C29 -175.36(12) . . . . ?
N2 C25 C26 C31 -1.99(19) . . . . ?
N2 C25 C26 C27 176.82(12) . . . . ?
N1 C15 C20 C23 -0.02(19) . . . . ?
N1 C15 C20 C19 -179.88(12) . . . . ?
N1 C15 C16 C21 -1.45(19) . . . . ?
N1 C15 C16 C17 179.99(11) . . . . ?
C1 N4 C36 C37 -78.15(17) . . . . ?
C1 N4 C36 C41 104.46(15) . . . . ?
C1 N3 C2 N5 176.78(11) . . . . ?
C1 N3 C2 N2 -2.24(19) . . . . ?
C1 N1 C15 C20 95.67(15) . . . . ?
C1 N1 C15 C16 -84.11(15) . . . . ?
C1 N1 B1 O2 -130.84(12) . . . . ?
C1 N1 B1 O1 112.80(13) . . . . ?
C1 N1 B1 N2 -9.77(16) . . . . ?
C3 O2 B1 O1 -1.01(13) . . . . ?
C3 O2 B1 N2 119.97(11) . . . . ?
C3 O2 B1 N1 -121.07(11) . . . . ?
C3 C8 C7 C6 0.9(2) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C47 N5 C2 N2 -169.08(12) . . . . ?
C47 N5 C2 N3 11.85(18) . . . . ?
C47 C52 C51 C50 0.7(2) . . . . ?
C47 C52 C55 C56 177.46(13) . . . . ?
C47 C48 C49 C50 -0.1(2) . . . . ?
C47 C48 C53 C54 -83.33(18) . . . . ?
C25 N2 C2 N5 -12.62(18) . . . . ?
C25 N2 C2 N3 166.37(12) . . . . ?
C25 N2 B1 O2 -40.01(15) . . . . ?
C25 N2 B1 O1 76.44(14) . . . . ?
C25 N2 B1 N1 -161.77(11) . . . . ?
C25 C30 C33 C34 -126.14(15) . . . . ?
C25 C30 C29 C28 -1.7(2) . . . . ?
C25 C26 C31 C32 -153.56(13) . . . . ?
C25 C26 C27 C28 -1.5(2) . . . . ?
C2 N5 C47 C52 -81.29(17) . . . . ?
C2 N5 C47 C48 102.04(15) . . . . ?
C2 N2 C25 C30 -89.24(15) . . . . ?
C2 N2 C25 C26 93.94(15) . . . . ?
C2 N2 B1 O2 137.03(12) . . . . ?
C2 N2 B1 O1 -106.51(13) . . . . ?
C2 N2 B1 N1 15.28(16) . . . . ?
C2 N3 C1 N4 -172.14(11) . . . . ?
C2 N3 C1 N1 8.31(19) . . . . ?
C36 N4 C1 N3 10.93(19) . . . . ?
C36 N4 C1 N1 -169.49(12) . . . . ?
C36 C37 C42 C43 -178.50(14) . . . . ?
C36 C37 C38 C39 1.6(2) . . . . ?
C36 C41 C40 C39 0.6(2) . . . . ?
C36 C41 C44 C45 -88.73(17) . . . . ?
C8 O1 B1 O2 0.52(13) . . . . ?
C8 O1 B1 N2 -119.40(11) . . . . ?
C8 O1 B1 N1 121.08(11) . . . . ?
C8 C3 C4 C5 0.5(2) . . . . ?
C8 C7 C6 C5 -0.1(2) . . . . ?
C15 N1 C1 N4 -3.48(18) . . . . ?
C15 N1 C1 N3 176.06(12) . . . . ?
C15 N1 B1 O2 51.94(15) . . . . ?
C15 N1 B1 O1 -64.42(15) . . . . ?
C15 N1 B1 N2 173.01(10) . . . . ?
C15 C20 C23 C24 125.00(15) . . . . ?
C15 C20 C19 C18 -0.6(2) . . . . ?
C15 C16 C21 C22 -119.44(15) . . . . ?
C15 C16 C17 C18 0.3(2) . . . . ?
C20 C15 C16 C21 178.77(12) . . . . ?
C20 C15 C16 C17 0.21(19) . . . . ?
C20 C19 C18 C17 1.1(2) . . . . ?
C52 C47 C48 C49 0.3(2) . . . . ?
C52 C47 C48 C53 178.06(13) . . . . ?
C52 C51 C50 C49 -0.5(2) . . . . ?
C51 C52 C55 C56 -3.0(2) . . . . ?
C48 C47 C52 C51 -0.6(2) . . . . ?
C48 C47 C52 C55 178.91(13) . . . . ?
C48 C49 C50 C51 0.2(2) . . . . ?
C4 C3 C8 O1 179.91(12) . . . . ?
C4 C3 C8 C7 -1.1(2) . . . . ?
C30 C25 C26 C31 -178.66(12) . . . . ?
C30 C25 C26 C27 0.15(19) . . . . ?
C49 C48 C53 C54 94.39(17) . . . . ?
C37 C36 C41 C40 0.9(2) . . . . ?
C37 C36 C41 C44 179.54(14) . . . . ?
C37 C38 C39 C40 -0.2(2) . . . . ?
C26 C25 C30 C33 -179.11(13) . . . . ?
C26 C25 C30 C29 1.41(19) . . . . ?
C41 C36 C37 C42 176.77(14) . . . . ?
C41 C36 C37 C38 -2.0(2) . . . . ?
C41 C40 C39 C38 -1.0(2) . . . . ?
C7 C6 C5 C4 -0.4(2) . . . . ?
C16 C15 C20 C23 179.77(13) . . . . ?
C16 C15 C20 C19 -0.10(19) . . . . ?
C31 C26 C27 C28 177.33(13) . . . . ?
C21 C16 C17 C18 -178.31(13) . . . . ?
C33 C30 C29 C28 178.81(13) . . . . ?
C29 C30 C33 C34 53.34(18) . . . . ?
C29 C28 C27 C26 1.2(2) . . . . ?
C23 C20 C19 C18 179.58(13) . . . . ?
C40 C41 C44 C45 89.84(17) . . . . ?
C55 C52 C51 C50 -178.83(14) . . . . ?
C53 C48 C49 C50 -177.91(14) . . . . ?
C27 C26 C31 C32 27.67(19) . . . . ?
C27 C28 C29 C30 0.4(2) . . . . ?
C19 C20 C23 C24 -55.13(18) . . . . ?
C19 C18 C17 C16 -0.9(2) . . . . ?
C42 C37 C38 C39 -177.11(15) . . . . ?
C38 C37 C42 C43 0.2(2) . . . . ?
C17 C16 C21 C22 59.10(17) . . . . ?
C44 C41 C40 C39 -178.03(15) . . . . ?
B1 O2 C3 C8 1.14(14) . . . . ?
B1 O2 C3 C4 -179.66(14) . . . . ?
B1 O1 C8 C3 0.14(14) . . . . ?
B1 O1 C8 C7 -178.78(13) . . . . ?
B1 N2 C25 C30 87.85(14) . . . . ?
B1 N2 C25 C26 -88.97(15) . . . . ?
B1 N2 C2 N5 170.43(11) . . . . ?
B1 N2 C2 N3 -10.57(19) . . . . ?
B1 N1 C1 N4 179.33(11) . . . . ?
B1 N1 C1 N3 -1.13(19) . . . . ?
B1 N1 C15 C20 -87.04(15) . . . . ?
B1 N1 C15 C16 93.17(15) . . . . ?
