#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/77/7127711.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_7127711
loop_
_publ_author_name
'Guo, Rui'
'Jiang, Jingxing'
'Ke, Zhuofeng'
'Tung, Chen-Ho'
'Kong, Lingbing'
_publ_section_title
;
 Incorporation of H₂O and CO₂ into a BN-embedded
 3aH-3a¹H-acephenanthrylene derivative.
;
_journal_issue                   10
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1226
_journal_page_last               1229
_journal_paper_doi               10.1039/d0cc07276a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C48 H52 B2 N2 O, C7 H8'
_chemical_formula_sum            'C55 H60 B2 N2 O'
_chemical_formula_weight         786.67
_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
_audit_creation_date             2020-11-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-02 deposited with the CCDC.	2020-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                111.154(3)
_cell_angle_beta                 91.945(3)
_cell_angle_gamma                97.305(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6024(4)
_cell_length_b                   12.4641(4)
_cell_length_c                   17.0448(5)
_cell_measurement_reflns_used    7301
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      72.1650
_cell_measurement_theta_min      3.7880
_cell_volume                     2271.64(14)
_computing_cell_refinement       'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.19a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     54.00  80.00   1.00    5.50    --   98.46 -29.00 -17.00   26
  2  ω     28.00 112.00   1.00    5.50    --   98.46 -57.00   0.00   84
  3  ω     58.00 118.00   1.00    0.80    --   48.45  29.00 144.00   60
  4  ω     87.00 173.00   1.00    5.50    --   98.46  29.00 144.00   86
  5  ω     26.00 106.00   1.00    5.50    --   98.46 -99.00  30.00   80
  6  ω     23.00 111.00   1.00    5.50    --   98.46 -19.00 150.00   88
  7  ω    -24.00   4.00   1.00    0.80    --   48.45 -29.00 -17.00   28
  8  ω     37.00 114.00   1.00    5.50    --   98.46-125.00-150.00   77
  9  ω     26.00 109.00   1.00    5.50    --   98.46 -99.00-150.00   83
 10  ω    -60.00  22.00   1.00    0.80    --  -48.45  29.00 144.00   82
 11  ω    -94.00 -14.00   1.00    5.50    --  -86.25  29.00 144.00   80
 12  ω   -100.00 -21.00   1.00    5.50    --  -86.25  77.00 -30.00   79
 13  ω   -101.00 -15.00   1.00    5.50    --  -86.25  57.00 -30.00   86
 14  ω    -98.00 -13.00   1.00    5.50    --  -86.25  37.00 -60.00   85
 15  ω   -121.00 -42.00   1.00    0.80    --  -48.45 -29.00 -17.00   79
 16  ω   -103.00 -72.00   1.00    0.80    --  -48.45-125.00 -60.00   31
 17  ω   -161.00 -74.00   1.00    5.50    --  -86.25 -29.00 -17.00   87
 18  ω   -109.00 -13.00   1.00    5.50    --  -86.25  77.00 120.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0753968000
_diffrn_orient_matrix_UB_12      -0.1181053000
_diffrn_orient_matrix_UB_13      -0.0159891000
_diffrn_orient_matrix_UB_21      0.1048334000
_diffrn_orient_matrix_UB_22      -0.0626509000
_diffrn_orient_matrix_UB_23      -0.0327039000
_diffrn_orient_matrix_UB_31      0.0371458000
_diffrn_orient_matrix_UB_32      0.0096002000
_diffrn_orient_matrix_UB_33      0.0902080000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5478
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22282
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.604
_diffrn_reflns_theta_max         67.604
_diffrn_reflns_theta_min         3.845
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.19a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       block
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         7966
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0618
_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)+(0.0576P)²+1.6219P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6409
_reflns_number_total             7966
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07276a2.cif
_cod_data_source_block           klb-gr-2
_cod_depositor_comments
'Adding full bibliography for 7127711--7127713.cif.'
_cod_original_cell_volume        2271.64(13)
_cod_database_code               7127711
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CNBHBr
_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   0.951
_shelx_estimated_absorpt_t_min   0.785
_reflns_odcompleteness_completeness 99.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N1-H1A
 0.9 with sigma of 0.02
3.a Ternary CH refined with riding coordinates:
 C20(H20)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1A), C3(H3), C4(H4), C5(H5), C9(H9), C11(H11), C18(H18), C27(H27),
 C28(H28), C29(H29), C33(H33), C35(H35), C42(H42), C44(H44), C50(H50), C51(H51),
  C52(H52), C53(H53), C54(H54)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C37(H37A,H37B,H37C), C38(H38A,
 H38B,H38C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C48(H48A,H48B,H48C), C55(H55A,H55B,H55C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_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 1.491
_oxdiff_exptl_absorpt_empirical_full_min 0.680
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 0.48380(14) 0.62803(13) 0.73079(11) 0.0345(4) Uani 1 1 d . . . . .
H1 H 0.517630 0.696954 0.746096 0.052 Uiso 1 1 calc GR . . . .
N1 N 0.33818(16) 0.41030(15) 0.70215(11) 0.0277(4) Uani 1 1 d D . . . .
H1A H 0.411692 0.401625 0.695159 0.033 Uiso 1 1 calc DR . . . .
N2 N 0.30166(15) 0.52078(15) 0.73457(11) 0.0259(4) Uani 1 1 d . . . . .
C1 C 0.3030(2) 0.73623(18) 0.78352(14) 0.0278(5) Uani 1 1 d . . . . .
C2 C 0.1802(2) 0.71455(19) 0.77004(14) 0.0301(5) Uani 1 1 d . . . . .
C3 C 0.1163(2) 0.8073(2) 0.79989(16) 0.0358(5) Uani 1 1 d . . . . .
H3 H 0.033522 0.792635 0.792734 0.043 Uiso 1 1 calc R . . . .
C4 C 0.1730(2) 0.9200(2) 0.83970(17) 0.0404(6) Uani 1 1 d . . . . .
H4 H 0.129079 0.982567 0.858480 0.048 Uiso 1 1 calc R . . . .
C5 C 0.2927(2) 0.9417(2) 0.85219(16) 0.0383(6) Uani 1 1 d . . . . .
H5 H 0.330820 1.019585 0.878822 0.046 Uiso 1 1 calc R . . . .
C6 C 0.3588(2) 0.85110(19) 0.82628(14) 0.0310(5) Uani 1 1 d . . . . .
C7 C 0.4875(2) 0.87530(18) 0.84917(15) 0.0324(5) Uani 1 1 d . . . . .
C8 C 0.5311(2) 0.85180(19) 0.91847(15) 0.0344(5) Uani 1 1 d . . . . .
C9 C 0.6506(2) 0.8678(2) 0.93708(17) 0.0394(6) Uani 1 1 d . . . . .
H9 H 0.679981 0.850199 0.983016 0.047 Uiso 1 1 calc R . . . .
C10 C 0.7288(2) 0.9087(2) 0.89104(18) 0.0435(6) Uani 1 1 d . . . . .
C11 C 0.6845(2) 0.9329(2) 0.82395(18) 0.0435(6) Uani 1 1 d . . . . .
H11 H 0.737132 0.961206 0.791924 0.052 Uiso 1 1 calc R . . . .
C12 C 0.5649(2) 0.9170(2) 0.80177(16) 0.0374(6) Uani 1 1 d . . . . .
C13 C 0.4497(3) 0.8096(2) 0.97189(18) 0.0459(6) Uani 1 1 d . . . . .
H13A H 0.390125 0.860768 0.989143 0.069 Uiso 1 1 calc GR . . . .
H13B H 0.494056 0.810617 1.022162 0.069 Uiso 1 1 calc GR . . . .
H13C H 0.411884 0.730085 0.939076 0.069 Uiso 1 1 calc GR . . . .
C14 C 0.5208(3) 0.9428(3) 0.72727(19) 0.0497(7) Uani 1 1 d . . . . .
H14A H 0.469277 0.874424 0.688335 0.074 Uiso 1 1 calc GR . . . .
H14B H 0.587042 0.962019 0.698057 0.074 Uiso 1 1 calc GR . . . .
H14C H 0.477502 1.008894 0.746978 0.074 Uiso 1 1 calc GR . . . .
C15 C 0.8583(3) 0.9257(3) 0.9146(2) 0.0640(9) Uani 1 1 d . . . . .
H15A H 0.879362 0.994342 0.966475 0.096 Uiso 1 1 calc GR . . . .
H15B H 0.900987 0.936839 0.868804 0.096 Uiso 1 1 calc GR . . . .
H15C H 0.878604 0.856884 0.923728 0.096 Uiso 1 1 calc GR . . . .
C16 C 0.12326(19) 0.59256(19) 0.72503(14) 0.0284(5) Uani 1 1 d . . . . .
C17 C 0.0437(2) 0.5581(2) 0.65854(15) 0.0325(5) Uani 1 1 d . . . . .
C18 C 0.0034(2) 0.4342(2) 0.61181(15) 0.0376(6) Uani 1 1 d . . . . .
H18 H -0.055233 0.413613 0.566468 0.045 Uiso 1 1 calc R . . . .
C19 C 0.0433(2) 0.3482(2) 0.62848(15) 0.0346(5) Uani 1 1 d . . . . .
C20 C 0.13105(19) 0.37340(18) 0.70231(14) 0.0282(5) Uani 1 1 d . . . . .
H20 H 0.091814 0.342354 0.742713 0.034 Uiso 1 1 calc R . . . .
C21 C 0.17722(19) 0.50439(18) 0.75204(13) 0.0259(5) Uani 1 1 d . . . . .
C22 C -0.0043(3) 0.6404(3) 0.62315(18) 0.0472(7) Uani 1 1 d . . . . .
H22A H -0.076044 0.662516 0.649091 0.071 Uiso 1 1 calc GR . . . .
H22B H -0.021274 0.601776 0.561875 0.071 Uiso 1 1 calc GR . . . .
H22C H 0.053495 0.710268 0.635584 0.071 Uiso 1 1 calc GR . . . .
C23 C -0.0057(3) 0.2232(2) 0.57883(19) 0.0511(7) Uani 1 1 d . . . . .
H23A H 0.058401 0.178039 0.561166 0.077 Uiso 1 1 calc GR . . . .
H23B H -0.053694 0.218152 0.528821 0.077 Uiso 1 1 calc GR . . . .
H23C H -0.053743 0.191985 0.614094 0.077 Uiso 1 1 calc GR . . . .
C24 C 0.1719(2) 0.5303(2) 0.84664(14) 0.0321(5) Uani 1 1 d . . . . .
H24A H 0.215932 0.478577 0.863062 0.048 Uiso 1 1 calc GR . . . .
H24B H 0.090417 0.517613 0.858832 0.048 Uiso 1 1 calc GR . . . .
H24C H 0.205834 0.611435 0.878593 0.048 Uiso 1 1 calc GR . . . .
C25 C 0.27040(19) 0.18573(18) 0.64877(14) 0.0283(5) Uani 1 1 d . . . . .
C26 C 0.3427(2) 0.14348(19) 0.58260(14) 0.0313(5) Uani 1 1 d . . . . .
C27 C 0.3470(2) 0.0240(2) 0.54610(16) 0.0374(6) Uani 1 1 d . . . . .
H27 H 0.392082 -0.004378 0.499500 0.045 Uiso 1 1 calc R . . . .
C28 C 0.2867(2) -0.0531(2) 0.57670(16) 0.0399(6) Uani 1 1 d . . . . .
H28 H 0.288344 -0.134195 0.550099 0.048 Uiso 1 1 calc R . . . .
C29 C 0.2240(2) -0.0122(2) 0.64607(16) 0.0370(6) Uani 1 1 d . . . . .
H29 H 0.186900 -0.064871 0.669385 0.044 Uiso 1 1 calc R . . . .
C30 C 0.2147(2) 0.10599(19) 0.68230(14) 0.0303(5) Uani 1 1 d . . . . .
C31 C 0.1530(2) 0.14721(18) 0.76143(15) 0.0314(5) Uani 1 1 d . . . . .
C32 C 0.0337(2) 0.1104(2) 0.76172(16) 0.0362(5) Uani 1 1 d . . . . .
C33 C -0.0196(2) 0.1546(2) 0.83700(18) 0.0430(6) Uani 1 1 d . . . . .
H33 H -0.101123 0.132328 0.836574 0.052 Uiso 1 1 calc R . . . .
C34 C 0.0414(3) 0.2292(2) 0.91175(17) 0.0442(6) Uani 1 1 d . . . . .
C35 C 0.1600(2) 0.2595(2) 0.91115(16) 0.0405(6) Uani 1 1 d . . . . .
H35 H 0.203910 0.308789 0.962409 0.049 Uiso 1 1 calc R . . . .
C36 C 0.2175(2) 0.22025(18) 0.83799(15) 0.0330(5) Uani 1 1 d . . . . .
C37 C 0.3476(2) 0.2545(2) 0.84454(16) 0.0397(6) Uani 1 1 d . . . . .
H37A H 0.383077 0.187935 0.809549 0.060 Uiso 1 1 calc GR . . . .
H37B H 0.378867 0.278926 0.903487 0.060 Uiso 1 1 calc GR . . . .
H37C H 0.365598 0.319070 0.824834 0.060 Uiso 1 1 calc GR . . . .
C38 C -0.0390(2) 0.0217(2) 0.68549(18) 0.0487(7) Uani 1 1 d . . . . .
H38A H -0.003265 0.021215 0.634124 0.073 Uiso 1 1 calc GR . . . .
H38B H -0.117824 0.041815 0.683993 0.073 Uiso 1 1 calc GR . . . .
H38C H -0.043310 -0.055546 0.688832 0.073 Uiso 1 1 calc GR . . . .
C39 C -0.0189(3) 0.2771(3) 0.9915(2) 0.0658(9) Uani 1 1 d . . . . .
H39A H 0.035777 0.291953 1.040602 0.099 Uiso 1 1 calc GR . . . .
H39B H -0.086011 0.220418 0.990988 0.099 Uiso 1 1 calc GR . . . .
H39C H -0.045629 0.349849 0.994542 0.099 Uiso 1 1 calc GR . . . .
C40 C 0.4257(2) 0.22287(19) 0.55517(14) 0.0308(5) Uani 1 1 d . . . . .
C41 C 0.3947(2) 0.2608(2) 0.49048(15) 0.0366(6) Uani 1 1 d . . . . .
C42 C 0.4782(2) 0.3292(2) 0.46507(16) 0.0399(6) Uani 1 1 d . . . . .
H42 H 0.456629 0.354469 0.421044 0.048 Uiso 1 1 calc R . . . .
C43 C 0.5924(2) 0.3618(2) 0.50222(15) 0.0370(6) Uani 1 1 d . . . . .
C44 C 0.6209(2) 0.3251(2) 0.56732(15) 0.0349(5) Uani 1 1 d . . . . .
H44 H 0.697917 0.347847 0.594243 0.042 Uiso 1 1 calc R . . . .
C45 C 0.5404(2) 0.25604(19) 0.59438(14) 0.0317(5) Uani 1 1 d . . . . .
C46 C 0.2721(2) 0.2295(3) 0.44922(19) 0.0522(7) Uani 1 1 d . . . . .
H46A H 0.270659 0.244859 0.396734 0.078 Uiso 1 1 calc GR . . . .
H46B H 0.220940 0.276476 0.487524 0.078 Uiso 1 1 calc GR . . . .
H46C H 0.244913 0.146831 0.436523 0.078 Uiso 1 1 calc GR . . . .
C47 C 0.5780(2) 0.2186(2) 0.66501(17) 0.0425(6) Uani 1 1 d . . . . .
H47A H 0.662755 0.239031 0.677546 0.064 Uiso 1 1 calc GR . . . .
H47B H 0.556186 0.134223 0.647821 0.064 Uiso 1 1 calc GR . . . .
H47C H 0.539442 0.258180 0.715518 0.064 Uiso 1 1 calc GR . . . .
C48 C 0.6835(3) 0.4311(3) 0.47122(19) 0.0501(7) Uani 1 1 d . . . . .
H48A H 0.735567 0.485862 0.519299 0.075 Uiso 1 1 calc GR . . . .
H48B H 0.645146 0.474326 0.442652 0.075 Uiso 1 1 calc GR . . . .
H48C H 0.728874 0.378164 0.431563 0.075 Uiso 1 1 calc GR . . . .
B1 B 0.2502(2) 0.3173(2) 0.68234(15) 0.0273(5) Uani 1 1 d . . . . .
B2 B 0.3697(2) 0.6279(2) 0.74902(15) 0.0268(5) Uani 1 1 d . . . . .
C49 C 0.7425(3) 0.5291(3) 0.8119(2) 0.0667(9) Uani 1 1 d . . . . .
C50 C 0.6477(3) 0.5366(3) 0.8587(2) 0.0609(8) Uani 1 1 d . . . . .
H50 H 0.594322 0.588332 0.858290 0.073 Uiso 1 1 calc R . . . .
C51 C 0.6312(5) 0.4671(5) 0.9069(3) 0.1092(18) Uani 1 1 d . . . . .
H51 H 0.565180 0.469064 0.938556 0.131 Uiso 1 1 calc R . . . .
C52 C 0.7160(5) 0.3916(4) 0.9079(3) 0.0990(15) Uani 1 1 d . . . . .
H52 H 0.709591 0.344381 0.941022 0.119 Uiso 1 1 calc R . . . .
C53 C 0.8059(5) 0.3927(5) 0.8584(4) 0.1083(16) Uani 1 1 d . . . . .
H53 H 0.862362 0.343820 0.858224 0.130 Uiso 1 1 calc R . . . .
C54 C 0.8215(4) 0.4563(4) 0.8101(3) 0.0852(12) Uani 1 1 d . . . . .
H54 H 0.885100 0.451055 0.775892 0.102 Uiso 1 1 calc R . . . .
C55 C 0.7606(4) 0.6028(4) 0.7573(3) 0.0931(13) Uani 1 1 d . . . . .
H55A H 0.715743 0.562131 0.702423 0.140 Uiso 1 1 calc GR . . . .
H55B H 0.843606 0.615718 0.748914 0.140 Uiso 1 1 calc GR . . . .
H55C H 0.734066 0.677903 0.785557 0.140 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0193 0.0097 '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 0.0097 0.0041 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0328 0.0186 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0527 0.0340 '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
B1 N1 N2 114.98(18) . . ?
N1 N2 C21 108.33(16) . . ?
B2 N2 N1 126.56(18) . . ?
B2 N2 C21 125.11(17) . . ?
C2 C1 B2 117.03(19) . . ?
C6 C1 C2 119.11(19) . . ?
C6 C1 B2 123.9(2) . . ?
C1 C2 C16 118.13(19) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 C16 122.3(2) . . ?
C4 C3 C2 120.4(2) . . ?
C5 C4 C3 120.2(2) . . ?
C4 C5 C6 120.9(2) . . ?
C1 C6 C7 120.29(19) . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C7 119.9(2) . . ?
C8 C7 C6 118.7(2) . . ?
C12 C7 C6 121.5(2) . . ?
C12 C7 C8 119.8(2) . . ?
C7 C8 C13 120.9(2) . . ?
C9 C8 C7 119.0(2) . . ?
C9 C8 C13 120.1(2) . . ?
C10 C9 C8 122.3(2) . . ?
C9 C10 C15 120.1(3) . . ?
C11 C10 C9 118.1(2) . . ?
C11 C10 C15 121.8(3) . . ?
C10 C11 C12 122.1(3) . . ?
C7 C12 C14 121.0(2) . . ?
C11 C12 C7 118.8(2) . . ?
C11 C12 C14 120.2(2) . . ?
C2 C16 C21 113.58(18) . . ?
C17 C16 C2 124.5(2) . . ?
C17 C16 C21 121.2(2) . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 C22 123.9(2) . . ?
C18 C17 C22 115.6(2) . . ?
C19 C18 C17 124.5(2) . . ?
C18 C19 C20 121.1(2) . . ?
C18 C19 C23 121.0(2) . . ?
C23 C19 C20 117.7(2) . . ?
C19 C20 C21 115.35(18) . . ?
C19 C20 B1 116.94(18) . . ?
C21 C20 B1 102.58(17) . . ?
N2 C21 C16 104.26(17) . . ?
N2 C21 C20 105.48(16) . . ?
N2 C21 C24 108.57(17) . . ?
C16 C21 C20 117.19(18) . . ?
C16 C21 C24 111.74(17) . . ?
C24 C21 C20 109.02(18) . . ?
C26 C25 C30 117.9(2) . . ?
C26 C25 B1 120.8(2) . . ?
C30 C25 B1 121.3(2) . . ?
C25 C26 C40 122.43(19) . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 C40 117.4(2) . . ?
C28 C27 C26 121.0(2) . . ?
C27 C28 C29 119.9(2) . . ?
C28 C29 C30 120.6(2) . . ?
C25 C30 C31 121.03(19) . . ?
C29 C30 C25 120.4(2) . . ?
C29 C30 C31 118.4(2) . . ?
C32 C31 C30 121.4(2) . . ?
C32 C31 C36 119.2(2) . . ?
C36 C31 C30 119.3(2) . . ?
C31 C32 C38 123.0(2) . . ?
C33 C32 C31 118.7(2) . . ?
C33 C32 C38 118.3(2) . . ?
C34 C33 C32 122.7(3) . . ?
C33 C34 C35 117.7(2) . . ?
C33 C34 C39 121.4(3) . . ?
C35 C34 C39 120.9(3) . . ?
C34 C35 C36 122.2(2) . . ?
C31 C36 C37 122.5(2) . . ?
C35 C36 C31 119.3(2) . . ?
C35 C36 C37 118.2(2) . . ?
C41 C40 C26 122.5(2) . . ?
C41 C40 C45 119.5(2) . . ?
C45 C40 C26 117.9(2) . . ?
C40 C41 C46 120.6(2) . . ?
C42 C41 C40 119.4(2) . . ?
C42 C41 C46 120.0(2) . . ?
C41 C42 C43 122.0(2) . . ?
C42 C43 C48 121.5(2) . . ?
C44 C43 C42 117.7(2) . . ?
C44 C43 C48 120.8(2) . . ?
C43 C44 C45 122.1(2) . . ?
C40 C45 C47 121.6(2) . . ?
C44 C45 C40 119.2(2) . . ?
C44 C45 C47 119.2(2) . . ?
N1 B1 C20 105.51(18) . . ?
N1 B1 C25 124.1(2) . . ?
C25 B1 C20 130.4(2) . . ?
O1 B2 N2 117.8(2) . . ?
O1 B2 C1 127.5(2) . . ?
N2 B2 C1 114.7(2) . . ?
C50 C49 C55 119.5(3) . . ?
C54 C49 C50 123.1(4) . . ?
C54 C49 C55 117.4(4) . . ?
C49 C50 C51 118.7(4) . . ?
C50 C51 C52 119.2(5) . . ?
C53 C52 C51 115.8(4) . . ?
C54 C53 C52 125.9(5) . . ?
C53 C54 C49 117.2(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 B2 1.370(3) . ?
N1 N2 1.413(2) . ?
N1 B1 1.376(3) . ?
N2 C21 1.488(3) . ?
N2 B2 1.396(3) . ?
C1 C2 1.410(3) . ?
C1 C6 1.407(3) . ?
C1 B2 1.578(3) . ?
C2 C3 1.401(3) . ?
C2 C16 1.485(3) . ?
C3 C4 1.383(4) . ?
C4 C5 1.374(4) . ?
C5 C6 1.394(3) . ?
C6 C7 1.494(3) . ?
C7 C8 1.409(3) . ?
C7 C12 1.401(3) . ?
C8 C9 1.385(4) . ?
C8 C13 1.509(4) . ?
C9 C10 1.384(4) . ?
C10 C11 1.383(4) . ?
C10 C15 1.510(4) . ?
C11 C12 1.395(4) . ?
C12 C14 1.507(4) . ?
C16 C17 1.341(3) . ?
C16 C21 1.527(3) . ?
C17 C18 1.463(3) . ?
C17 C22 1.516(3) . ?
C18 C19 1.335(3) . ?
C19 C20 1.505(3) . ?
C19 C23 1.502(3) . ?
C20 C21 1.555(3) . ?
C20 B1 1.619(3) . ?
C21 C24 1.531(3) . ?
C25 C26 1.415(3) . ?
C25 C30 1.416(3) . ?
C25 B1 1.581(3) . ?
C26 C27 1.400(3) . ?
C26 C40 1.499(3) . ?
C27 C28 1.378(4) . ?
C28 C29 1.380(4) . ?
C29 C30 1.397(3) . ?
C30 C31 1.502(3) . ?
C31 C32 1.402(3) . ?
C31 C36 1.412(3) . ?
C32 C33 1.401(4) . ?
C32 C38 1.508(4) . ?
C33 C34 1.380(4) . ?
C34 C35 1.382(4) . ?
C34 C39 1.509(4) . ?
C35 C36 1.392(4) . ?
C36 C37 1.505(4) . ?
C40 C41 1.401(3) . ?
C40 C45 1.410(3) . ?
C41 C42 1.392(4) . ?
C41 C46 1.504(4) . ?
C42 C43 1.394(4) . ?
C43 C44 1.389(4) . ?
C43 C48 1.509(4) . ?
C44 C45 1.392(3) . ?
C45 C47 1.510(3) . ?
C49 C50 1.373(5) . ?
C49 C54 1.363(5) . ?
C49 C55 1.529(6) . ?
C50 C51 1.394(6) . ?
C51 C52 1.449(8) . ?
C52 C53 1.365(7) . ?
C53 C54 1.335(7) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352461
