#------------------------------------------------------------------------------
#$Date: 2026-06-05 20:50:45 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306376 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/19/7251966.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_7251966
loop_
_publ_author_name
'He, Xinpeng'
'Li, Linkuo'
'Zhang, Qichun'
_publ_section_title
;
 Single-crystals of B ← N based covalent organic polymers with
 dual photosensitive motifs for photocatalytic dye degradation
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3293
_journal_page_last               3297
_journal_paper_doi               10.1039/D6CE00276E
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C42 H22 B2 N6 O8 S, C6 H5 Cl'
_chemical_formula_sum            'C48 H27 B2 Cl N6 O8 S'
_chemical_formula_weight         904.88
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2026-03-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2026-03-02 deposited with the CCDC.	2026-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.1673(15)
_cell_length_b                   22.553(3)
_cell_length_c                   24.122(3)
_cell_measurement_reflns_used    1038
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      39.9910
_cell_measurement_theta_min      3.6580
_cell_volume                     8251.4(17)
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    106.00 131.00   0.50   20.00    --   42.50 -22.00  94.00   50
  2  ω     13.00  43.00   0.50   20.00    --   42.50 -22.00  94.00   60
  3  ω     76.00 109.00   0.50   40.00    --   94.00  22.00 -99.00   66
  4  ω    -46.00  28.00   0.50   20.00    --   42.50 -65.00   0.00  148
  5  ω     14.00  66.00   0.50   20.00    --   42.50 -77.00-150.00  104
  6  ω     11.00  47.00   0.50   20.00    --   42.50 -65.00  90.00   72
  7  ω    -37.00 -12.00   0.50   20.00    --   42.50 -65.00  90.00   50
  8  ω    -46.00  66.00   0.50   20.00    --   42.50 -65.00 -90.00  224
  9  ω    -45.00 -19.00   0.50   20.00    --   42.50 -65.00 -30.00   52
 10  ω     34.00  76.00   0.50   20.00    --   42.50  22.00 -99.00   84
 11  ω     40.00  65.00   0.50   20.00    --   42.50 -65.00   0.00   50
 12  ω    -36.00  -7.00   0.50   20.00    --   42.50 -77.00-150.00   58
 13  ω      5.00 120.00   0.50   40.00    --   94.00 -82.00 -30.00  230
 14  ω     65.00 175.00   0.50   40.00    --   94.00  42.00 120.00  220
 15  ω     84.00 110.00   0.50   40.00    --   94.00 -50.00  60.00   52
 16  ω      8.00  38.00   0.50   40.00    --   94.00 -68.00   0.00   60
 17  ω     72.00 105.00   0.50   40.00    --   94.00  82.00   0.00   66
 18  ω     37.00  63.00   0.50   40.00    --   94.00 -50.00  60.00   52
 19  ω     84.00 133.00   0.50   40.00    --   94.00  68.00-180.00   98
 20  ω      5.00  93.00   0.50   40.00    --   94.00 -82.00 -60.00  176
 21  ω     69.00  94.00   0.50   40.00    --   94.00 -68.00   0.00   50
 22  ω    118.00 146.00   0.50   40.00    --   94.00  22.00 -99.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0031398000
_diffrn_orient_matrix_UB_12      -0.0198109000
_diffrn_orient_matrix_UB_13      -0.0610223000
_diffrn_orient_matrix_UB_21      0.1014411000
_diffrn_orient_matrix_UB_22      0.0005666000
_diffrn_orient_matrix_UB_23      0.0018886000
_diffrn_orient_matrix_UB_31      0.0000235000
_diffrn_orient_matrix_UB_32      -0.0654794000
_diffrn_orient_matrix_UB_33      0.0185954000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1503
_diffrn_reflns_av_unetI/netI     0.1408
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28897
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        58.934
_diffrn_reflns_theta_max         58.934
_diffrn_reflns_theta_min         3.665
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_description       needle
_exptl_crystal_F_000             3712
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.00054(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         5930
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.0864
_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)+(0.1250P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2076
_refine_ls_wR_factor_ref         0.2651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2622
_reflns_number_total             5930
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6ce00276e2.cif
_cod_data_source_block           CityU_69
_cod_depositor_comments          'Adding full bibliography for 7251966.cif.'
_cod_original_cell_volume        8251.2(16)
_cod_database_code               7251966
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C N O B S'
_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   0.836
_shelx_estimated_absorpt_t_min   0.607
_diffrn_oxdiff_digest_frames
;
01bd59bc561e733786f582858faddb85640002597e3
;
_diffrn_oxdiff_digest_hkl
;
01a3fe3bd1422f12cba50515787d580e9824aa
;
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C46 \\sim Cl1 \\sim C48 \\sim C41 \\sim H41 \\sim C44 \\sim H46 \\sim C47 \\sim
H44 \\sim C45 \\sim H47 \\sim H45: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C13(H13), C18(H18), C19(H19), C23(H23), C27(H27),
 C28(H28), C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43),
 C44(H44), C45(H45), C46(H46), C47(H47)
;
_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 1.903
_oxdiff_exptl_absorpt_empirical_full_min 0.636
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
S1 S 0.3114(2) 0.33870(11) 0.41946(11) 0.1013(9) Uani 1 1 d . . . . .
Cl1 Cl 1.0337(2) 0.46544(18) 0.73886(15) 0.1578(14) Uani 1 1 d . U . . .
O1 O 0.4444(3) 0.1009(2) 0.49896(19) 0.0567(13) Uani 1 1 d . . . . .
O2 O 0.3218(3) 0.1584(2) 0.52514(19) 0.0594(13) Uani 1 1 d . . . . .
O3 O 0.3631(3) 0.1893(2) 0.21333(19) 0.0622(14) Uani 1 1 d . . . . .
O4 O 0.2698(3) 0.2677(2) 0.2420(2) 0.0661(14) Uani 1 1 d . . . . .
O5 O 0.6140(4) 0.3875(2) 0.5002(2) 0.0744(16) Uani 1 1 d . . . . .
N1 N 0.4687(4) 0.2078(2) 0.5259(2) 0.0491(15) Uani 1 1 d . . . . .
O6 O 0.9020(4) 0.6170(2) 0.5856(2) 0.0760(16) Uani 1 1 d . . . . .
N2 N 1.0705(4) 0.7111(3) 0.7292(2) 0.0534(15) Uani 1 1 d . . . . .
N3 N 0.6286(4) 0.3451(3) 0.5854(2) 0.0542(15) Uani 1 1 d . . . . .
O7 O 0.8613(4) 0.5622(3) 0.7641(2) 0.0850(18) Uani 1 1 d . . . . .
O8 O 0.6292(4) 0.3079(3) 0.6730(2) 0.0849(18) Uani 1 1 d . . . . .
N4 N 0.8879(4) 0.5861(3) 0.6735(2) 0.0579(16) Uani 1 1 d . . . . .
C1 C 0.7802(4) 0.4915(3) 0.6385(3) 0.0480(18) Uani 1 1 d . . . . .
N5 N 0.3405(4) 0.2813(3) 0.4543(3) 0.0747(19) Uani 1 1 d . . . . .
C2 C 0.5519(5) 0.2133(3) 0.5094(3) 0.0539(19) Uani 1 1 d . . . . .
H2 H 0.5740 0.1863 0.4838 0.065 Uiso 1 1 calc R . . . .
C3 C 0.7290(4) 0.4435(3) 0.6207(3) 0.0470(17) Uani 1 1 d . . . . .
C4 C 0.4166(4) 0.1476(3) 0.3862(3) 0.0525(19) Uani 1 1 d . . . . .
H4 H 0.4385 0.1097 0.3925 0.063 Uiso 1 1 calc R . . . .
C5 C 0.3280(6) 0.1085(4) 0.5571(3) 0.062(2) Uani 1 1 d . . . . .
C6 C 0.4390(5) 0.2454(3) 0.5653(3) 0.058(2) Uani 1 1 d . . . . .
H6 H 0.3813 0.2416 0.5777 0.069 Uiso 1 1 calc R . . . .
C7 C 0.5751(5) 0.2964(3) 0.5673(3) 0.0553(19) Uani 1 1 d . . . . .
C8 C 0.3949(4) 0.1815(3) 0.4301(3) 0.0491(18) Uani 1 1 d . . . . .
C9 C 0.8109(5) 0.5323(3) 0.5994(3) 0.0518(18) Uani 1 1 d . . . . .
C10 C 0.3637(4) 0.2397(3) 0.4161(3) 0.0551(19) Uani 1 1 d . . . . .
C11 C 0.7015(4) 0.4002(3) 0.6608(3) 0.0526(19) Uani 1 1 d . . . . .
C12 C 0.9495(5) 0.6310(3) 0.6907(3) 0.0519(19) Uani 1 1 d . . . . .
N6 N 0.3238(5) 0.3157(3) 0.3569(3) 0.083(2) Uani 1 1 d . . . . .
C13 C 0.6067(5) 0.2573(3) 0.5286(3) 0.0545(19) Uani 1 1 d . . . . .
H13 H 0.6642 0.2604 0.5155 0.065 Uiso 1 1 calc R . . . .
C14 C 0.3756(4) 0.2221(3) 0.3150(3) 0.0538(19) Uani 1 1 d . . . . .
C15 C 0.7038(5) 0.4391(3) 0.5650(3) 0.0538(19) Uani 1 1 d . . . . .
C16 C 0.3984(6) 0.0744(4) 0.5413(3) 0.061(2) Uani 1 1 d . . . . .
C17 C 0.2906(5) 0.1951(4) 0.1797(3) 0.060(2) Uani 1 1 d . . . . .
C18 C 0.9853(5) 0.7238(3) 0.7286(3) 0.066(2) Uani 1 1 d . . . . .
H18 H 0.9670 0.7608 0.7412 0.080 Uiso 1 1 calc R . . . .
C19 C 0.7855(5) 0.5263(3) 0.5443(3) 0.0549(19) Uani 1 1 d . . . . .
H19 H 0.8061 0.5532 0.5182 0.066 Uiso 1 1 calc R . . . .
C20 C 0.8000(4) 0.4976(3) 0.6958(3) 0.0534(19) Uani 1 1 d . . . . .
C21 C 0.8697(5) 0.5808(4) 0.6180(3) 0.060(2) Uani 1 1 d . . . . .
C22 C 0.3538(5) 0.2594(4) 0.3599(3) 0.058(2) Uani 1 1 d . . . . .
C23 C 0.4075(5) 0.1674(4) 0.3299(3) 0.061(2) Uani 1 1 d . . . . .
H23 H 0.4244 0.1416 0.3018 0.074 Uiso 1 1 calc R . . . .
C24 C 0.6462(5) 0.3906(3) 0.5464(3) 0.059(2) Uani 1 1 d . . . . .
C25 C 0.6513(5) 0.3475(4) 0.6419(3) 0.062(2) Uani 1 1 d . . . . .
C26 C 0.2382(5) 0.2418(4) 0.1956(3) 0.066(2) Uani 1 1 d . . . . .
C27 C 0.7234(5) 0.4067(4) 0.7151(3) 0.064(2) Uani 1 1 d . . . . .
H27 H 0.7058 0.3783 0.7407 0.077 Uiso 1 1 calc R . . . .
C28 C 0.9229(5) 0.6843(3) 0.7102(3) 0.065(2) Uani 1 1 d . . . . .
H28 H 0.8634 0.6941 0.7110 0.078 Uiso 1 1 calc R . . . .
C29 C 0.4908(5) 0.2888(3) 0.5873(3) 0.066(2) Uani 1 1 d . . . . .
H29 H 0.4695 0.3130 0.6155 0.079 Uiso 1 1 calc R . . . .
C30 C 0.8505(5) 0.5496(4) 0.7157(4) 0.064(2) Uani 1 1 d . . . . .
C31 C 0.7311(5) 0.4818(3) 0.5280(3) 0.061(2) Uani 1 1 d . . . . .
H31 H 0.7121 0.4801 0.4914 0.073 Uiso 1 1 calc R . . . .
C32 C 0.7721(5) 0.4559(3) 0.7326(3) 0.062(2) Uani 1 1 d . . . . .
H32 H 0.7856 0.4602 0.7700 0.074 Uiso 1 1 calc R . . . .
C33 C 1.0968(6) 0.6590(4) 0.7089(4) 0.080(3) Uani 1 1 d . . . . .
H33 H 1.1566 0.6501 0.7080 0.096 Uiso 1 1 calc R . . . .
C34 C 0.4166(6) 0.0208(4) 0.5653(3) 0.074(2) Uani 1 1 d . . . . .
H34 H 0.4656 -0.0016 0.5555 0.088 Uiso 1 1 calc R . . . .
C35 C 0.2711(6) 0.0902(4) 0.5981(3) 0.079(3) Uani 1 1 d . . . . .
H35 H 0.2239 0.1137 0.6090 0.095 Uiso 1 1 calc R . . . .
C36 C 0.1626(5) 0.2566(5) 0.1671(3) 0.085(3) Uani 1 1 d . . . . .
H36 H 0.1287 0.2894 0.1767 0.102 Uiso 1 1 calc R . . . .
C37 C 1.0371(5) 0.6184(4) 0.6891(4) 0.079(3) Uani 1 1 d . . . . .
H37 H 1.0566 0.5824 0.6747 0.095 Uiso 1 1 calc R . . . .
B1 B 0.4036(6) 0.1596(4) 0.4932(3) 0.052(2) Uani 1 1 d . . . . .
C38 C 0.3560(9) 0.0021(5) 0.6059(4) 0.097(3) Uani 1 1 d . . . . .
H38 H 0.3639 -0.0350 0.6221 0.117 Uiso 1 1 calc R . . . .
C39 C 0.2861(8) 0.0358(5) 0.6226(4) 0.095(3) Uani 1 1 d . . . . .
H39 H 0.2488 0.0222 0.6505 0.114 Uiso 1 1 calc R . . . .
C40 C 0.2667(7) 0.1583(4) 0.1362(4) 0.086(3) Uani 1 1 d . . . . .
H40 H 0.3016 0.1261 0.1262 0.103 Uiso 1 1 calc R . . . .
B2 B 0.3543(6) 0.2398(4) 0.2525(4) 0.060(2) Uani 1 1 d . . . . .
C41 C 0.9724(7) 0.4405(5) 0.8395(5) 0.102(3) Uani 1 1 d . U . . .
H41 H 0.9571 0.4043 0.8239 0.122 Uiso 1 1 calc R U . . .
C42 C 0.1891(8) 0.1709(5) 0.1083(4) 0.106(3) Uani 1 1 d . . . . .
H42 H 0.1703 0.1465 0.0795 0.127 Uiso 1 1 calc R . . . .
C43 C 0.1400(7) 0.2197(6) 0.1231(4) 0.114(4) Uani 1 1 d . . . . .
H43 H 0.0895 0.2284 0.1028 0.137 Uiso 1 1 calc R . . . .
C44 C 0.9528(9) 0.4539(6) 0.8984(7) 0.140(4) Uani 1 1 d . U . . .
H44 H 0.9264 0.4255 0.9209 0.168 Uiso 1 1 calc R U . . .
C45 C 0.9731(10) 0.5063(8) 0.9188(7) 0.163(5) Uani 1 1 d . U . . .
H45 H 0.9608 0.5147 0.9557 0.196 Uiso 1 1 calc R U . . .
C46 C 1.0396(10) 0.5387(7) 0.8316(8) 0.161(5) Uani 1 1 d . U . . .
H46 H 1.0720 0.5661 0.8112 0.194 Uiso 1 1 calc R U . . .
C47 C 1.0120(11) 0.5486(8) 0.8865(7) 0.171(6) Uani 1 1 d . U . . .
H47 H 1.0208 0.5861 0.9016 0.206 Uiso 1 1 calc R U . . .
C48 C 1.0126(8) 0.4821(7) 0.8101(5) 0.119(4) Uani 1 1 d . 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'
Cl Cl 0.3639 0.7018 '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'
S S 0.3331 0.5567 '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
N5 S1 N6 101.5(4) . . ?
C16 O1 B1 104.3(6) . . ?
C5 O2 B1 104.8(6) . . ?
C17 O3 B2 103.4(6) . . ?
C26 O4 B2 105.7(6) . . ?
C2 N1 C6 117.8(6) . . ?
C2 N1 B1 118.9(6) . . ?
C6 N1 B1 123.0(6) . . ?
C18 N2 C33 118.6(7) . . ?
C18 N2 B2 121.4(6) . 2_665 ?
C33 N2 B2 120.0(6) . 2_665 ?
C24 N3 C7 117.3(6) . . ?
C25 N3 C7 117.6(6) . . ?
C25 N3 C24 124.7(7) . . ?
C21 N4 C12 118.2(6) . . ?
C21 N4 C30 124.4(7) . . ?
C30 N4 C12 117.3(6) . . ?
C3 C1 C20 119.4(6) . . ?
C9 C1 C3 119.2(6) . . ?
C9 C1 C20 121.4(7) . . ?
C10 N5 S1 105.8(5) . . ?
N1 C2 C13 122.9(7) . . ?
C1 C3 C11 118.8(6) . . ?
C1 C3 C15 120.0(6) . . ?
C15 C3 C11 121.2(7) . . ?
C8 C4 C23 122.9(7) . . ?
O2 C5 C16 111.0(6) . . ?
O2 C5 C35 127.5(9) . . ?
C16 C5 C35 121.4(8) . . ?
N1 C6 C29 122.2(7) . . ?
C13 C7 N3 120.2(7) . . ?
C13 C7 C29 118.9(7) . . ?
C29 C7 N3 120.9(7) . . ?
C4 C8 C10 114.4(6) . . ?
C4 C8 B1 123.5(7) . . ?
C10 C8 B1 122.1(6) . . ?
C1 C9 C21 118.9(7) . . ?
C19 C9 C1 119.2(6) . . ?
C19 C9 C21 121.9(7) . . ?
N5 C10 C8 123.7(7) . . ?
N5 C10 C22 113.5(7) . . ?
C22 C10 C8 122.8(7) . . ?
C3 C11 C25 119.2(6) . . ?
C27 C11 C3 120.3(7) . . ?
C27 C11 C25 120.5(7) . . ?
C28 C12 N4 122.2(7) . . ?
C28 C12 C37 119.2(7) . . ?
C37 C12 N4 118.6(7) . . ?
C22 N6 S1 107.0(5) . . ?
C7 C13 C2 118.8(6) . . ?
C22 C14 B2 122.0(7) . . ?
C23 C14 C22 114.6(6) . . ?
C23 C14 B2 123.0(7) . . ?
C3 C15 C24 120.5(7) . . ?
C31 C15 C3 119.4(7) . . ?
C31 C15 C24 120.1(7) . . ?
C5 C16 O1 111.1(7) . . ?
C34 C16 O1 126.6(8) . . ?
C34 C16 C5 122.3(8) . . ?
O3 C17 C26 111.7(7) . . ?
O3 C17 C40 126.9(9) . . ?
C26 C17 C40 121.3(8) . . ?
N2 C18 C28 122.4(7) . . ?
C31 C19 C9 121.2(7) . . ?
C1 C20 C30 120.2(6) . . ?
C32 C20 C1 120.1(7) . . ?
C32 C20 C30 119.8(7) . . ?
O6 C21 N4 118.8(7) . . ?
O6 C21 C9 122.5(7) . . ?
N4 C21 C9 118.7(7) . . ?
N6 C22 C10 112.2(7) . . ?
N6 C22 C14 126.8(7) . . ?
C14 C22 C10 121.0(7) . . ?
C14 C23 C4 124.2(7) . . ?
O5 C24 N3 119.3(7) . . ?
O5 C24 C15 124.1(7) . . ?
N3 C24 C15 116.6(7) . . ?
N3 C25 C11 117.0(7) . . ?
O8 C25 N3 120.3(7) . . ?
O8 C25 C11 122.7(7) . . ?
O4 C26 C17 111.0(7) . . ?
O4 C26 C36 127.2(9) . . ?
C17 C26 C36 121.8(8) . . ?
C11 C27 C32 120.4(7) . . ?
C12 C28 C18 118.9(7) . . ?
C6 C29 C7 119.1(7) . . ?
O7 C30 N4 119.8(7) . . ?
O7 C30 C20 124.7(7) . . ?
N4 C30 C20 115.6(7) . . ?
C19 C31 C15 120.8(7) . . ?
C20 C32 C27 121.0(7) . . ?
N2 C33 C37 121.2(7) . . ?
C16 C34 C38 115.4(9) . . ?
C5 C35 C39 118.1(10) . . ?
C26 C36 C43 116.2(9) . . ?
C12 C37 C33 119.6(8) . . ?
O1 B1 N1 107.0(6) . . ?
O1 B1 C8 113.7(6) . . ?
O2 B1 O1 106.9(6) . . ?
O2 B1 N1 105.5(5) . . ?
O2 B1 C8 115.9(6) . . ?
C8 B1 N1 107.2(6) . . ?
C39 C38 C34 123.0(9) . . ?
C38 C39 C35 119.8(9) . . ?
C17 C40 C42 117.9(10) . . ?
O3 B2 N2 103.4(6) . 2_664 ?
O3 B2 C14 113.0(7) . . ?
O4 B2 O3 107.5(6) . . ?
O4 B2 N2 104.7(6) . 2_664 ?
O4 B2 C14 117.0(7) . . ?
C14 B2 N2 110.0(6) . 2_664 ?
C48 C41 C44 117.5(12) . . ?
C43 C42 C40 119.9(10) . . ?
C42 C43 C36 122.8(9) . . ?
C45 C44 C41 119.6(16) . . ?
C44 C45 C47 121.1(18) . . ?
C47 C46 C48 113.3(16) . . ?
C45 C47 C46 123.6(18) . . ?
C41 C48 Cl1 116.7(12) . . ?
C41 C48 C46 124.6(13) . . ?
C46 C48 Cl1 118.8(13) . . ?
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
S1 N5 1.605(7) . ?
S1 N6 1.606(7) . ?
Cl1 C48 1.789(12) . ?
O1 C16 1.373(8) . ?
O1 B1 1.469(9) . ?
O2 C5 1.366(8) . ?
O2 B1 1.460(9) . ?
O3 C17 1.372(8) . ?
O3 B2 1.486(10) . ?
O4 C26 1.349(9) . ?
O4 B2 1.450(10) . ?
O5 C24 1.218(8) . ?
N1 C2 1.329(8) . ?
N1 C6 1.352(8) . ?
N1 B1 1.666(10) . ?
O6 C21 1.231(8) . ?
N2 C18 1.324(9) . ?
N2 C33 1.333(9) . ?
N2 B2 1.685(11) 2_665 ?
N3 C7 1.435(9) . ?
N3 C24 1.418(9) . ?
N3 C25 1.405(9) . ?
O7 C30 1.213(8) . ?
O8 C25 1.213(8) . ?
N4 C12 1.439(9) . ?
N4 C21 1.372(9) . ?
N4 C30 1.427(9) . ?
C1 C3 1.400(9) . ?
C1 C9 1.397(9) . ?
C1 C20 1.421(9) . ?
N5 C10 1.362(9) . ?
C2 C13 1.373(9) . ?
C3 C11 1.435(9) . ?
C3 C15 1.401(9) . ?
C4 C8 1.349(9) . ?
C4 C23 1.435(9) . ?
C5 C16 1.370(11) . ?
C5 C35 1.377(10) . ?
C6 C29 1.362(9) . ?
C7 C13 1.371(9) . ?
C7 C29 1.377(10) . ?
C8 C10 1.436(9) . ?
C8 B1 1.604(10) . ?
C9 C19 1.391(9) . ?
C9 C21 1.481(10) . ?
C10 C22 1.434(10) . ?
C11 C25 1.484(10) . ?
C11 C27 1.359(9) . ?
C12 C28 1.351(9) . ?
C12 C37 1.360(10) . ?
N6 C22 1.351(9) . ?
C14 C22 1.412(10) . ?
C14 C23 1.373(10) . ?
C14 B2 1.592(11) . ?
C15 C24 1.470(10) . ?
C15 C31 1.376(10) . ?
C16 C34 1.368(10) . ?
C17 C26 1.376(11) . ?
C17 C40 1.385(11) . ?
C18 C28 1.374(10) . ?
C19 C31 1.357(9) . ?
C20 C30 1.479(10) . ?
C20 C32 1.362(9) . ?
C26 C36 1.378(11) . ?
C27 C32 1.399(10) . ?
C33 C37 1.374(11) . ?
C34 C38 1.409(13) . ?
C35 C39 1.380(12) . ?
C36 C43 1.391(12) . ?
C38 C39 1.366(13) . ?
C40 C42 1.386(13) . ?
B2 N2 1.685(10) 2_664 ?
C41 C44 1.483(16) . ?
C41 C48 1.324(15) . ?
C42 C43 1.377(13) . ?
C44 C45 1.316(18) . ?
C45 C47 1.37(2) . ?
C46 C47 1.41(2) . ?
C46 C48 1.438(17) . ?
