#------------------------------------------------------------------------------
#$Date: 2019-11-26 06:48:55 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242865 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/30/4133012.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_4133012
loop_
_publ_author_name
'Lin, Furong'
'Yu, Jing-Lu'
'Shen, Yunjun'
'Zhang, Shuo-Qing'
'Spingler, Bernhard'
'Liu, Jiyong'
'Hong, Xin'
'Duttwyler, Simon'
_publ_section_title
;
 Palladium-Catalyzed Selective Five-Fold Cascade Arylation of the
 12-Vertex Monocarborane Anion by B-H Activation.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13798
_journal_page_last               13807
_journal_paper_doi               10.1021/jacs.8b07872
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C38 H44 B11 O7, 2(C4 H10 N0.5)'
_chemical_formula_sum            'C46 H64 B11 N O7'
_chemical_formula_weight         861.89
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-06-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.6242(15)
_cell_length_b                   19.1081(9)
_cell_length_c                   22.3852(10)
_cell_measurement_reflns_used    5499
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3276
_cell_measurement_theta_min      3.1567
_cell_volume                     10105.0(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -48.00    0.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   97.0000 -140.0000 48

#__ type_ start__ end____ width___ exp.time_
  2 omega  -41.00   47.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.4683   77.0000  -30.0000 88
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0273662000
_diffrn_orient_matrix_UB_12      0.0103711000
_diffrn_orient_matrix_UB_13      -0.0095875000
_diffrn_orient_matrix_UB_21      0.0068991000
_diffrn_orient_matrix_UB_22      -0.0354472000
_diffrn_orient_matrix_UB_23      -0.0059240000
_diffrn_orient_matrix_UB_31      -0.0102753000
_diffrn_orient_matrix_UB_32      0.0037253000
_diffrn_orient_matrix_UB_33      -0.0296019000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            29413
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.163
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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    1.133
_exptl_crystal_description       block
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         9195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0796
_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)+(0.1493P)²+0.5156P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5310
_reflns_number_total             9195
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja8b07872_si_004.cif
_cod_data_source_block           170612_lfr_0409
_cod_database_code               4133012
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'c10 h10 n2 o8 b1'
_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   0.981
_shelx_estimated_absorpt_t_min   0.967
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: H44D(0.5) H44E(0.5) H44F(0.5) H44A(0.5) H44B(0.5) H44C(0.5)
 H46D(0.5) H46E(0.5) H46F(0.5) H46A(0.5) H46B(0.5) H46C(0.5) C47(0.5) H47A(0.5)
 H47B(0.5) C48(0.5) H48A(0.5) H48B(0.5) C43(0.5) H43A(0.5) H43B(0.5) C45(0.5)
 H45A(0.5) H45B(0.5)
3.a Riding coordinates:
 C48(H48A,H48B)
3.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C41(H41A,H41B), C47(H47A,H47B), C43(H43A,H43B), C45(H45A,H45B)
3.c Me refined with riding coordinates:
 C44(H44D,H44E,H44F), C44(H44A,H44B,H44C), C46(H46D,H46E,H46F), C46(H46A,H46B,
 H46C)
3.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16),
 C19(H19), C20(H20), C22(H22), C23(H23), C26(H26), C27(H27), C29(H29), C30(H30),
  C33(H33), C34(H34), C36(H36), C37(H37)
3.e Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C10(H10A,H10B,H10C), C17(H17A,H17B,H17C), C24(H24A,H24B,
 H24C), C31(H31A,H31B,H31C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,
 H42B,H42C)
3.f Boron cage BH refined with riding coordinates:
 B6(H6A), B7(H7), B8(H8A), B9(H9A), B10(H10), B11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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
O1 O 0.65249(9) 0.44273(11) 0.06871(11) 0.0677(6) Uani 1 1 d . . . . .
O2 O 0.72139(9) 0.50761(9) 0.10450(9) 0.0543(5) Uani 1 1 d . . . . .
O3 O 0.63975(15) 0.37146(17) -0.20140(11) 0.1075(10) Uani 1 1 d . . . . .
O4 O 0.48416(11) 0.20704(15) 0.09809(14) 0.0993(9) Uani 1 1 d . . . . .
O5 O 0.64530(13) 0.38374(14) 0.38670(10) 0.0899(9) Uani 1 1 d . . . . .
O6 O 0.88002(13) 0.62580(13) 0.28685(11) 0.0873(8) Uani 1 1 d . . . . .
O7 O 0.86918(12) 0.63035(12) -0.10097(11) 0.0795(7) Uani 1 1 d . . . . .
C1 C 0.74199(12) 0.38912(14) 0.09074(11) 0.0437(6) Uani 1 1 d . . . . .
C2 C 0.69976(13) 0.44806(14) 0.08670(11) 0.0448(6) Uani 1 1 d . . . . .
C3 C 0.68762(16) 0.56956(16) 0.09575(16) 0.0695(9) Uani 1 1 d . . . . .
H3A H 0.6817 0.5769 0.0538 0.104 Uiso 1 1 calc GR . . . .
H3B H 0.7069 0.6093 0.1124 0.104 Uiso 1 1 calc GR . . . .
H3C H 0.6517 0.5638 0.1153 0.104 Uiso 1 1 calc GR . . . .
C4 C 0.71915(14) 0.35138(13) -0.03704(13) 0.0526(7) Uani 1 1 d . . . . .
C5 C 0.75137(16) 0.35908(18) -0.08816(14) 0.0659(9) Uani 1 1 d . . . . .
H5 H 0.7906 0.3597 -0.0850 0.079 Uiso 1 1 calc R . . . .
C6 C 0.72668(19) 0.36591(18) -0.14409(15) 0.0729(10) Uani 1 1 d . . . . .
H6 H 0.7492 0.3706 -0.1779 0.088 Uiso 1 1 calc R . . . .
C7 C 0.66846(19) 0.36562(17) -0.14903(15) 0.0707(10) Uani 1 1 d . . . . .
C8 C 0.63664(18) 0.3581(2) -0.09837(15) 0.0745(10) Uani 1 1 d . . . . .
H8 H 0.5974 0.3577 -0.1012 0.089 Uiso 1 1 calc R . . . .
C9 C 0.66168(15) 0.35127(16) -0.04373(14) 0.0634(8) Uani 1 1 d . . . . .
H9 H 0.6389 0.3464 -0.0101 0.076 Uiso 1 1 calc R . . . .
C10 C 0.6693(3) 0.3685(3) -0.25403(18) 0.1200(18) Uani 1 1 d . . . . .
H10A H 0.6436 0.3737 -0.2869 0.180 Uiso 1 1 calc GR . . . .
H10B H 0.6882 0.3241 -0.2570 0.180 Uiso 1 1 calc GR . . . .
H10C H 0.6968 0.4055 -0.2550 0.180 Uiso 1 1 calc GR . . . .
C11 C 0.65104(13) 0.27897(14) 0.09221(12) 0.0498(7) Uani 1 1 d . . . . .
C12 C 0.63454(15) 0.22183(16) 0.05795(14) 0.0620(8) Uani 1 1 d . . . . .
H12 H 0.6611 0.1999 0.0338 0.074 Uiso 1 1 calc R . . . .
C13 C 0.57958(16) 0.19674(18) 0.05886(17) 0.0733(10) Uani 1 1 d . . . . .
H13 H 0.5700 0.1583 0.0354 0.088 Uiso 1 1 calc R . . . .
C14 C 0.53927(15) 0.22768(18) 0.09370(15) 0.0675(9) Uani 1 1 d . . . . .
C15 C 0.55500(15) 0.28469(18) 0.12806(16) 0.0705(9) Uani 1 1 d . . . . .
H15 H 0.5282 0.3066 0.1521 0.085 Uiso 1 1 calc R . . . .
C16 C 0.60938(14) 0.30934(16) 0.12719(14) 0.0620(8) Uani 1 1 d . . . . .
H16 H 0.6187 0.3477 0.1508 0.074 Uiso 1 1 calc R . . . .
C17 C 0.4674(2) 0.1461(3) 0.0674(3) 0.1252(18) Uani 1 1 d . . . . .
H17A H 0.4719 0.1532 0.0252 0.188 Uiso 1 1 calc GR . . . .
H17B H 0.4284 0.1363 0.0760 0.188 Uiso 1 1 calc GR . . . .
H17C H 0.4904 0.1074 0.0800 0.188 Uiso 1 1 calc GR . . . .
C18 C 0.71474(13) 0.35460(14) 0.21628(12) 0.0491(7) Uani 1 1 d . . . . .
C19 C 0.70871(15) 0.29988(15) 0.25588(14) 0.0633(9) Uani 1 1 d . . . . .
H19 H 0.7207 0.2557 0.2439 0.076 Uiso 1 1 calc R . . . .
C20 C 0.68590(17) 0.30697(18) 0.31233(15) 0.0729(10) Uani 1 1 d . . . . .
H20 H 0.6833 0.2684 0.3375 0.088 Uiso 1 1 calc R . . . .
C21 C 0.66728(16) 0.37051(17) 0.33076(13) 0.0632(9) Uani 1 1 d . . . . .
C22 C 0.67051(17) 0.42690(17) 0.29202(15) 0.0710(9) Uani 1 1 d . . . . .
H22 H 0.6569 0.4705 0.3037 0.085 Uiso 1 1 calc R . . . .
C23 C 0.69386(14) 0.41826(15) 0.23639(13) 0.0598(8) Uani 1 1 d . . . . .
H23 H 0.6958 0.4568 0.2111 0.072 Uiso 1 1 calc R . . . .
C24 C 0.6444(2) 0.3262(2) 0.42717(17) 0.0995(14) Uani 1 1 d . . . . .
H24A H 0.6169 0.2926 0.4141 0.149 Uiso 1 1 calc GR . . . .
H24B H 0.6346 0.3426 0.4664 0.149 Uiso 1 1 calc GR . . . .
H24C H 0.6811 0.3047 0.4283 0.149 Uiso 1 1 calc GR . . . .
C25 C 0.82119(12) 0.46676(14) 0.17321(12) 0.0483(7) Uani 1 1 d . . . . .
C26 C 0.82378(13) 0.46069(15) 0.23534(13) 0.0547(7) Uani 1 1 d . . . . .
H26 H 0.8123 0.4189 0.2528 0.066 Uiso 1 1 calc R . . . .
C27 C 0.84251(14) 0.51347(16) 0.27175(14) 0.0599(8) Uani 1 1 d . . . . .
H27 H 0.8431 0.5071 0.3129 0.072 Uiso 1 1 calc R . . . .
C28 C 0.86033(14) 0.57557(16) 0.24770(13) 0.0599(8) Uani 1 1 d . . . . .
C29 C 0.85813(15) 0.58467(16) 0.18662(14) 0.0617(8) Uani 1 1 d . . . . .
H29 H 0.8698 0.6267 0.1697 0.074 Uiso 1 1 calc R . . . .
C30 C 0.83869(14) 0.53144(15) 0.15086(13) 0.0574(8) Uani 1 1 d . . . . .
H30 H 0.8371 0.5388 0.1098 0.069 Uiso 1 1 calc R . . . .
C31 C 0.9133(2) 0.6797(2) 0.2630(2) 0.0957(13) Uani 1 1 d . . . . .
H31A H 0.8903 0.7091 0.2381 0.144 Uiso 1 1 calc GR . . . .
H31B H 0.9434 0.6600 0.2397 0.144 Uiso 1 1 calc GR . . . .
H31C H 0.9290 0.7071 0.2949 0.144 Uiso 1 1 calc GR . . . .
C32 C 0.81909(12) 0.46534(14) 0.01094(12) 0.0467(7) Uani 1 1 d . . . . .
C33 C 0.87569(13) 0.48366(15) 0.00097(13) 0.0546(7) Uani 1 1 d . . . . .
H33 H 0.9041 0.4583 0.0200 0.066 Uiso 1 1 calc R . . . .
C34 C 0.89059(14) 0.53797(16) -0.03606(14) 0.0613(8) Uani 1 1 d . . . . .
H34 H 0.9286 0.5484 -0.0420 0.074 Uiso 1 1 calc R . . . .
C35 C 0.84979(15) 0.57707(15) -0.06443(13) 0.0579(8) Uani 1 1 d . . . . .
C36 C 0.79415(15) 0.56029(16) -0.05651(14) 0.0596(8) Uani 1 1 d . . . . .
H36 H 0.7661 0.5857 -0.0760 0.072 Uiso 1 1 calc R . . . .
C37 C 0.77953(13) 0.50527(15) -0.01932(13) 0.0535(7) Uani 1 1 d . . . . .
H37 H 0.7414 0.4947 -0.0145 0.064 Uiso 1 1 calc R . . . .
C38 C 0.8274(2) 0.6749(2) -0.12640(18) 0.0907(13) Uani 1 1 d . . . . .
H38A H 0.8025 0.6477 -0.1511 0.136 Uiso 1 1 calc GR . . . .
H38B H 0.8455 0.7102 -0.1502 0.136 Uiso 1 1 calc GR . . . .
H38C H 0.8061 0.6968 -0.0951 0.136 Uiso 1 1 calc GR . . . .
B1 B 0.75088(15) 0.33837(17) 0.02550(14) 0.0487(8) Uani 1 1 d . . . . .
B2 B 0.71603(15) 0.30231(16) 0.09104(14) 0.0483(8) Uani 1 1 d . . . . .
B3 B 0.74859(14) 0.34177(15) 0.15665(14) 0.0459(8) Uani 1 1 d . . . . .
B4 B 0.80500(14) 0.40144(17) 0.13294(15) 0.0474(7) Uani 1 1 d . . . . .
B5 B 0.80488(14) 0.40043(16) 0.05179(14) 0.0466(7) Uani 1 1 d . . . . .
B6 B 0.82358(15) 0.31327(17) 0.02972(16) 0.0536(8) Uani 1 1 d . . . . .
H6A H 0.8483 0.3042 -0.0112 0.064 Uiso 1 1 calc R . . . .
B7 B 0.76977(15) 0.25447(17) 0.05308(16) 0.0551(9) Uani 1 1 d . . . . .
H7 H 0.7593 0.2071 0.0275 0.066 Uiso 1 1 calc R . . . .
B8 B 0.76811(15) 0.25580(17) 0.13197(16) 0.0544(9) Uani 1 1 d . . . . .
H8A H 0.7563 0.2093 0.1581 0.065 Uiso 1 1 calc R . . . .
B9 B 0.82153(15) 0.31417(16) 0.15699(16) 0.0535(8) Uani 1 1 d . . . . .
H9A H 0.8444 0.3051 0.1991 0.064 Uiso 1 1 calc R . . . .
B10 B 0.85523(15) 0.35050(18) 0.09320(15) 0.0539(8) Uani 1 1 d . . . . .
H10 H 0.9002 0.3654 0.0935 0.065 Uiso 1 1 calc R . . . .
B11 B 0.83354(17) 0.26108(18) 0.09375(16) 0.0580(9) Uani 1 1 d . . . . .
H11 H 0.8643 0.2179 0.0947 0.070 Uiso 1 1 calc R . . . .
N1 N 1.0000 0.3781(3) 0.2500 0.0881(14) Uani 1 2 d S T P . .
C39 C 1.0406(2) 0.3347(4) 0.2145(3) 0.137(2) Uani 1 1 d . . . . .
H39A H 1.0628 0.3064 0.2417 0.164 Uiso 1 1 calc R . . . .
H39B H 1.0665 0.3657 0.1936 0.164 Uiso 1 1 calc R . . . .
C40 C 1.0117(3) 0.2860(5) 0.1683(4) 0.185(3) Uani 1 1 d . . . . .
H40A H 0.9962 0.3136 0.1364 0.277 Uiso 1 1 calc GR . . . .
H40B H 0.9819 0.2603 0.1874 0.277 Uiso 1 1 calc GR . . . .
H40C H 1.0391 0.2539 0.1524 0.277 Uiso 1 1 calc GR . . . .
C41 C 0.9647(2) 0.4242(3) 0.2091(2) 0.1197(18) Uani 1 1 d . . . . .
H41A H 0.9413 0.3942 0.1843 0.144 Uiso 1 1 calc R . . . .
H41B H 0.9394 0.4521 0.2337 0.144 Uiso 1 1 calc R . . . .
C42 C 0.9974(3) 0.4728(4) 0.1690(3) 0.148(2) Uani 1 1 d . . . . .
H42A H 0.9752 0.4835 0.1343 0.222 Uiso 1 1 calc GR . . . .
H42B H 1.0321 0.4506 0.1570 0.222 Uiso 1 1 calc GR . . . .
H42C H 1.0059 0.5152 0.1902 0.222 Uiso 1 1 calc GR . . . .
N2 N 0.5000 0.5000 0.0000 0.135(3) Uani 1 2 d S T P . .
C44 C 0.5105(3) 0.6304(3) 0.0209(4) 0.188(3) Uani 1 1 d . . . . .
H44D H 0.5370 0.6655 0.0333 0.282 Uiso 0.5 1 calc R . . A 2
H44E H 0.4964 0.6415 -0.0182 0.282 Uiso 0.5 1 calc R . . A 2
H44F H 0.4795 0.6289 0.0487 0.282 Uiso 0.5 1 calc R . . A 2
H44A H 0.4898 0.6736 0.0204 0.282 Uiso 0.5 1 calc R . . B 1
H44B H 0.5237 0.6212 0.0607 0.282 Uiso 0.5 1 calc R . . B 1
H44C H 0.5422 0.6336 -0.0057 0.282 Uiso 0.5 1 calc R . . B 1
C46 C 0.4649(5) 0.4803(6) 0.1003(6) 0.235(5) Uani 1 1 d . . . . .
H46D H 0.4306 0.4801 0.1234 0.352 Uiso 0.5 1 calc R . . C 2
H46E H 0.4820 0.4347 0.1018 0.352 Uiso 0.5 1 calc R . . C 2
H46F H 0.4906 0.5142 0.1165 0.352 Uiso 0.5 1 calc R . . C 2
H46A H 0.4718 0.4678 0.1412 0.352 Uiso 0.5 1 calc R . . D 1
H46B H 0.4493 0.5266 0.0985 0.352 Uiso 0.5 1 calc R . . D 1
H46C H 0.4387 0.4477 0.0830 0.352 Uiso 0.5 1 calc R . . D 1
C47 C 0.5180(6) 0.4782(7) 0.0672(9) 0.158(5) Uani 0.5 1 d . . . E 1
H47A H 0.5343 0.4316 0.0680 0.189 Uiso 0.5 1 calc R . . E 1
H47B H 0.5451 0.5111 0.0836 0.189 Uiso 0.5 1 calc R . . E 1
C48 C 0.4696(4) 0.5676(6) -0.0003(6) 0.119(3) Uani 0.5 1 d . . . E 1
H48A H 0.4565 0.5775 -0.0405 0.143 Uiso 0.5 1 d R . . E 1
H48B H 0.4373 0.5650 0.0265 0.143 Uiso 0.5 1 d R . . E 1
C43 C 0.5418(5) 0.5540(6) 0.0193(8) 0.151(5) Uani 0.5 1 d . . . E 2
H43A H 0.5734 0.5553 -0.0085 0.181 Uiso 0.5 1 calc R . . E 2
H43B H 0.5564 0.5426 0.0586 0.181 Uiso 0.5 1 calc R . . E 2
C45 C 0.4492(6) 0.5019(9) 0.0258(9) 0.157(5) Uani 0.5 1 d . . . E 2
H45A H 0.4238 0.4680 0.0080 0.189 Uiso 0.5 1 calc R . . E 2
H45B H 0.4325 0.5481 0.0229 0.189 Uiso 0.5 1 calc R . . E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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
C2 O2 C3 117.2(2) . .
C7 O3 C10 118.9(4) . .
C14 O4 C17 118.2(3) . .
C21 O5 C24 116.2(3) . .
C28 O6 C31 117.3(3) . .
C35 O7 C38 116.6(3) . .
C2 C1 B1 116.1(2) . .
C2 C1 B2 118.1(2) . .
C2 C1 B3 120.0(2) . .
C2 C1 B4 119.1(2) . .
C2 C1 B5 116.3(2) . .
B1 C1 B2 61.91(17) . .
B1 C1 B4 114.4(2) . .
B2 C1 B4 114.4(2) . .
B3 C1 B1 113.9(2) . .
B3 C1 B2 62.58(17) . .
B3 C1 B4 62.80(17) . .
B5 C1 B1 63.34(17) . .
B5 C1 B2 114.5(2) . .
B5 C1 B3 114.5(2) . .
B5 C1 B4 62.23(18) . .
O1 C2 O2 122.9(3) . .
O1 C2 C1 125.2(2) . .
O2 C2 C1 111.9(2) . .
O2 C3 H3A 109.5 . .
O2 C3 H3B 109.5 . .
O2 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C5 C4 B1 118.7(3) . .
C9 C4 C5 117.2(3) . .
C9 C4 B1 124.0(3) . .
C4 C5 H5 119.1 . .
C4 C5 C6 121.7(4) . .
C6 C5 H5 119.1 . .
C5 C6 H6 120.3 . .
C7 C6 C5 119.4(3) . .
C7 C6 H6 120.3 . .
O3 C7 C6 124.5(4) . .
O3 C7 C8 116.7(4) . .
C8 C7 C6 118.8(3) . .
C7 C8 H8 119.5 . .
C9 C8 C7 121.0(4) . .
C9 C8 H8 119.5 . .
C4 C9 H9 119.0 . .
C8 C9 C4 121.9(3) . .
C8 C9 H9 119.0 . .
O3 C10 H10A 109.5 . .
O3 C10 H10B 109.5 . .
O3 C10 H10C 109.5 . .
H10A C10 H10B 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 B2 118.6(3) . .
C16 C11 C12 116.2(3) . .
C16 C11 B2 125.1(2) . .
C11 C12 H12 119.1 . .
C13 C12 C11 121.8(3) . .
C13 C12 H12 119.1 . .
C12 C13 H13 119.6 . .
C14 C13 C12 120.8(3) . .
C14 C13 H13 119.6 . .
O4 C14 C13 125.6(3) . .
O4 C14 C15 116.3(3) . .
C13 C14 C15 118.1(3) . .
C14 C15 H15 119.5 . .
C16 C15 C14 121.0(3) . .
C16 C15 H15 119.5 . .
C11 C16 H16 119.0 . .
C15 C16 C11 122.1(3) . .
C15 C16 H16 119.0 . .
O4 C17 H17A 109.5 . .
O4 C17 H17B 109.5 . .
O4 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C23 114.8(3) . .
C19 C18 B3 118.6(2) . .
C23 C18 B3 126.3(2) . .
C18 C19 H19 118.2 . .
C18 C19 C20 123.7(3) . .
C20 C19 H19 118.2 . .
C19 C20 H20 120.2 . .
C21 C20 C19 119.6(3) . .
C21 C20 H20 120.2 . .
O5 C21 C22 116.5(3) . .
C20 C21 O5 124.2(3) . .
C20 C21 C22 119.2(3) . .
C21 C22 H22 120.1 . .
C23 C22 C21 119.8(3) . .
C23 C22 H22 120.1 . .
C18 C23 H23 118.6 . .
C22 C23 C18 122.9(3) . .
C22 C23 H23 118.6 . .
O5 C24 H24A 109.5 . .
O5 C24 H24B 109.5 . .
O5 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C26 C25 B4 120.7(2) . .
C30 C25 C26 114.7(3) . .
C30 C25 B4 124.4(3) . .
C25 C26 H26 118.5 . .
C27 C26 C25 123.0(3) . .
C27 C26 H26 118.5 . .
C26 C27 H27 119.9 . .
C28 C27 C26 120.2(3) . .
C28 C27 H27 119.9 . .
C27 C28 O6 117.2(3) . .
C27 C28 C29 119.2(3) . .
C29 C28 O6 123.7(3) . .
C28 C29 H29 120.1 . .
C30 C29 C28 119.8(3) . .
C30 C29 H29 120.1 . .
C25 C30 H30 118.5 . .
C29 C30 C25 123.1(3) . .
C29 C30 H30 118.5 . .
O6 C31 H31A 109.5 . .
O6 C31 H31B 109.5 . .
O6 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C32 B5 119.5(3) . .
C37 C32 C33 115.4(3) . .
C37 C32 B5 125.0(3) . .
C32 C33 H33 119.0 . .
C34 C33 C32 122.0(3) . .
C34 C33 H33 119.0 . .
C33 C34 H34 119.7 . .
C33 C34 C35 120.6(3) . .
C35 C34 H34 119.7 . .
C34 C35 O7 116.2(3) . .
C36 C35 O7 124.6(3) . .
C36 C35 C34 119.2(3) . .
C35 C36 H36 120.1 . .
C35 C36 C37 119.8(3) . .
C37 C36 H36 120.1 . .
C32 C37 C36 123.0(3) . .
C32 C37 H37 118.5 . .
C36 C37 H37 118.5 . .
O7 C38 H38A 109.5 . .
O7 C38 H38B 109.5 . .
O7 C38 H38C 109.5 . .
H38A C38 H38B 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C1 B1 B2 59.13(16) . .
C1 B1 B5 57.55(16) . .
C1 B1 B6 102.6(2) . .
C1 B1 B7 103.8(2) . .
C4 B1 C1 125.5(2) . .
C4 B1 B2 123.4(3) . .
C4 B1 B5 120.2(2) . .
C4 B1 B6 122.4(2) . .
C4 B1 B7 124.0(2) . .
B2 B1 B5 107.5(2) . .
B6 B1 B2 106.9(2) . .
B6 B1 B5 59.26(18) . .
B7 B1 B2 59.39(18) . .
B7 B1 B5 107.3(2) . .
B7 B1 B6 59.81(19) . .
C1 B2 B1 58.96(16) . .
C1 B2 B3 57.88(16) . .
C1 B2 B7 103.4(2) . .
C1 B2 B8 103.4(2) . .
C11 B2 C1 126.5(2) . .
C11 B2 B1 123.6(2) . .
C11 B2 B3 120.5(2) . .
C11 B2 B7 123.3(2) . .
C11 B2 B8 121.2(2) . .
B1 B2 B3 107.6(2) . .
B7 B2 B1 59.10(18) . .
B7 B2 B3 107.2(2) . .
B8 B2 B1 107.0(2) . .
B8 B2 B3 59.85(18) . .
B8 B2 B7 59.6(2) . .
C1 B3 B2 59.54(16) . .
C1 B3 B4 59.69(17) . .
C1 B3 B8 103.8(2) . .
C1 B3 B9 104.0(2) . .
C18 B3 C1 126.4(2) . .
C18 B3 B2 122.2(2) . .
C18 B3 B4 121.2(2) . .
C18 B3 B8 122.3(2) . .
C18 B3 B9 121.8(2) . .
B2 B3 B4 109.3(2) . .
B8 B3 B2 58.73(18) . .
B8 B3 B4 107.1(2) . .
B8 B3 B9 59.16(19) . .
B9 B3 B2 106.6(2) . .
B9 B3 B4 59.20(18) . .
C1 B4 B3 57.51(16) . .
C1 B4 B5 57.74(16) . .
C1 B4 B9 102.6(2) . .
C25 B4 C1 127.4(2) . .
C25 B4 B3 120.0(2) . .
C25 B4 B5 125.2(2) . .
C25 B4 B9 120.5(2) . .
C25 B4 B10 123.7(3) . .
B5 B4 B3 106.4(2) . .
B9 B4 B3 59.56(18) . .
B9 B4 B5 106.9(2) . .
B10 B4 C1 102.8(2) . .
B10 B4 B3 106.9(2) . .
B10 B4 B5 59.59(18) . .
B10 B4 B9 59.68(19) . .
C1 B5 B1 59.11(17) . .
C1 B5 B4 60.03(17) . .
C1 B5 B6 103.5(2) . .
C1 B5 B10 104.1(2) . .
C32 B5 C1 124.8(2) . .
C32 B5 B1 118.0(2) . .
C32 B5 B4 124.8(2) . .
C32 B5 B6 121.2(2) . .
C32 B5 B10 125.4(3) . .
B4 B5 B1 109.1(2) . .
B6 B5 B1 58.90(18) . .
B6 B5 B4 106.6(2) . .
B10 B5 B1 106.5(2) . .
B10 B5 B4 59.02(18) . .
B10 B5 B6 58.81(19) . .
B1 B6 B5 61.84(18) . .
B1 B6 H6A 120.6 . .
B5 B6 H6A 120.4 . .
B7 B6 B1 59.79(19) . .
B7 B6 B5 109.3(2) . .
B7 B6 H6A 121.7 . .
B10 B6 B1 110.1(2) . .
B10 B6 B5 60.37(19) . .
B10 B6 H6A 120.7 . .
B10 B6 B7 108.8(2) . .
B10 B6 B11 60.9(2) . .
B11 B6 B1 108.9(2) . .
B11 B6 B5 109.5(2) . .
B11 B6 H6A 121.2 . .
B11 B6 B7 59.9(2) . .
B1 B7 B2 61.50(18) . .
B1 B7 B6 60.40(19) . .
B1 B7 H7 120.4 . .
B2 B7 H7 120.7 . .
B6 B7 B2 109.0(2) . .
B6 B7 H7 121.9 . .
B8 B7 B1 109.2(2) . .
B8 B7 B2 59.98(19) . .
B8 B7 B6 107.5(2) . .
B8 B7 H7 121.8 . .
B11 B7 B1 109.2(2) . .
B11 B7 B2 109.0(2) . .
B11 B7 B6 59.7(2) . .
B11 B7 H7 121.3 . .
B11 B7 B8 60.1(2) . .
B2 B8 B3 61.42(18) . .
B2 B8 H8A 120.3 . .
B2 B8 B9 110.0(2) . .
B3 B8 H8A 120.7 . .
B7 B8 B2 60.39(19) . .
B7 B8 B3 109.1(2) . .
B7 B8 H8A 121.7 . .
B7 B8 B9 108.0(2) . .
B7 B8 B11 59.9(2) . .
B9 B8 B3 60.66(18) . .
B9 B8 H8A 121.3 . .
B11 B8 B2 109.1(2) . .
B11 B8 B3 108.7(2) . .
B11 B8 H8A 121.7 . .
B11 B8 B9 59.7(2) . .
B3 B9 H9A 121.3 . .
B4 B9 B3 61.24(18) . .
B4 B9 H9A 120.7 . .
B8 B9 B3 60.18(18) . .
B8 B9 B4 109.5(2) . .
B8 B9 H9A 121.4 . .
B8 B9 B10 108.1(3) . .
B10 B9 B3 108.1(2) . .
B10 B9 B4 59.56(18) . .
B10 B9 H9A 122.0 . .
B11 B9 B3 108.6(2) . .
B11 B9 B4 109.2(2) . .
B11 B9 B8 60.0(2) . .
B11 B9 H9A 121.2 . .
B11 B9 B10 60.5(2) . .
B4 B10 B5 61.39(19) . .
B4 B10 B9 60.76(18) . .
B4 B10 H10 120.0 . .
B4 B10 B11 109.3(2) . .
B5 B10 H10 120.6 . .
B6 B10 B4 110.1(2) . .
B6 B10 B5 60.82(18) . .
B6 B10 B9 107.5(2) . .
B6 B10 H10 121.4 . .
B6 B10 B11 59.7(2) . .
B9 B10 B5 109.1(2) . .
B9 B10 H10 122.0 . .
B9 B10 B11 59.42(19) . .
B11 B10 B5 108.9(2) . .
B11 B10 H10 121.7 . .
B6 B11 B7 60.4(2) . .
B6 B11 B8 108.0(3) . .
B6 B11 B9 107.8(2) . .
B6 B11 B10 59.38(19) . .
B6 B11 H11 121.9 . .
B7 B11 B8 60.0(2) . .
B7 B11 B10 108.1(2) . .
B7 B11 H11 121.3 . .
B8 B11 B10 108.0(2) . .
B8 B11 H11 121.7 . .
B9 B11 B7 108.5(3) . .
B9 B11 B8 60.3(2) . .
B9 B11 B10 60.07(19) . .
B9 B11 H11 121.5 . .
B10 B11 H11 121.9 . .
C39 N1 C39 112.7(6) . 4_755
C39 N1 C41 110.7(3) . .
C39 N1 C41 106.8(3) 4_755 .
C39 N1 C41 110.7(3) 4_755 4_755
C39 N1 C41 106.8(3) . 4_755
C41 N1 C41 109.2(6) 4_755 .
N1 C39 H39A 108.8 . .
N1 C39 H39B 108.8 . .
N1 C39 C40 113.9(4) . .
H39A C39 H39B 107.7 . .
C40 C39 H39A 108.8 . .
C40 C39 H39B 108.8 . .
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 . .
N1 C41 H41A 108.3 . .
N1 C41 H41B 108.3 . .
H41A C41 H41B 107.4 . .
C42 C41 N1 115.7(4) . .
C42 C41 H41A 108.3 . .
C42 C41 H41B 108.3 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C47 N2 C47 180.0(10) 5_665 .
C48 N2 C47 69.1(7) . 5_665
C48 N2 C47 110.9(7) . .
C48 N2 C47 110.9(7) 5_665 5_665
C48 N2 C47 69.1(7) 5_665 .
C48 N2 C48 180.0(7) 5_665 .
C43 N2 C43 180.0(15) 5_665 .
C45 N2 C43 116.9(8) . .
C45 N2 C43 63.1(8) . 5_665
C45 N2 C43 63.1(8) 5_665 .
C45 N2 C43 116.9(8) 5_665 5_665
C45 N2 C45 180.0(16) 5_665 .
H44D C44 H44E 109.5 . .
H44D C44 H44F 109.5 . .
H44E C44 H44F 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C48 C44 H44A 109.5 . .
C48 C44 H44B 109.5 . .
C48 C44 H44C 109.5 . .
C43 C44 H44D 109.5 . .
C43 C44 H44E 109.5 . .
C43 C44 H44F 109.5 . .
H46D C46 H46E 109.5 . .
H46D C46 H46F 109.5 . .
H46E C46 H46F 109.5 . .
H46A C46 H46B 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C47 C46 H46A 109.5 . .
C47 C46 H46B 109.5 . .
C47 C46 H46C 109.5 . .
C45 C46 H46D 109.5 . .
C45 C46 H46E 109.5 . .
C45 C46 H46F 109.5 . .
N2 C47 H47A 111.0 . .
N2 C47 H47B 111.0 . .
C46 C47 N2 103.9(11) . .
C46 C47 H47A 111.0 . .
C46 C47 H47B 111.0 . .
H47A C47 H47B 109.0 . .
N2 C48 C44 110.9(7) . .
N2 C48 H48A 109.2 . .
N2 C48 H48B 109.5 . .
C44 C48 H48A 108.6 . .
C44 C48 H48B 109.1 . .
H48A C48 H48B 109.5 . .
N2 C43 C44 108.9(8) . .
N2 C43 H43A 109.9 . .
N2 C43 H43B 109.9 . .
C44 C43 H43A 109.9 . .
C44 C43 H43B 109.9 . .
H43A C43 H43B 108.3 . .
N2 C45 C46 102.4(10) . .
N2 C45 H45A 111.3 . .
N2 C45 H45B 111.3 . .
C46 C45 H45A 111.3 . .
C46 C45 H45B 111.3 . .
H45A C45 H45B 109.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C2 1.192(3) .
O2 C2 1.310(3) .
O2 C3 1.441(4) .
O3 C7 1.359(4) .
O3 C10 1.371(5) .
O4 C14 1.364(4) .
O4 C17 1.409(5) .
O5 C21 1.379(4) .
O5 C24 1.424(4) .
O6 C28 1.380(4) .
O6 C31 1.402(5) .
O7 C35 1.384(4) .
O7 C38 1.422(5) .
C1 C2 1.507(4) .
C1 B1 1.766(4) .
C1 B2 1.769(4) .
C1 B3 1.738(4) .
C1 B4 1.779(4) .
C1 B5 1.736(4) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
C4 C5 1.382(4) .
C4 C9 1.366(5) .
C4 B1 1.608(5) .
C5 H5 0.9300 .
C5 C6 1.387(5) .
C6 H6 0.9300 .
C6 C7 1.380(6) .
C7 C8 1.368(5) .
C8 H8 0.9300 .
C8 C9 1.365(4) .
C9 H9 0.9300 .
C10 H10A 0.9600 .
C10 H10B 0.9600 .
C10 H10C 0.9600 .
C11 C12 1.390(4) .
C11 C16 1.385(4) .
C11 B2 1.599(5) .
C12 H12 0.9300 .
C12 C13 1.384(5) .
C13 H13 0.9300 .
C13 C14 1.366(5) .
C14 C15 1.384(5) .
C15 H15 0.9300 .
C15 C16 1.369(5) .
C16 H16 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 C19 1.378(4) .
C18 C23 1.388(4) .
C18 B3 1.575(4) .
C19 H19 0.9300 .
C19 C20 1.380(5) .
C20 H20 0.9300 .
C20 C21 1.355(5) .
C21 C22 1.385(4) .
C22 H22 0.9300 .
C22 C23 1.372(4) .
C23 H23 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.397(4) .
C25 C30 1.396(4) .
C25 B4 1.586(4) .
C26 H26 0.9300 .
C26 C27 1.370(4) .
C27 H27 0.9300 .
C27 C28 1.369(4) .
C28 C29 1.379(4) .
C29 H29 0.9300 .
C29 C30 1.373(4) .
C30 H30 0.9300 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 C33 1.400(4) .
C32 C37 1.384(4) .
C32 B5 1.577(4) .
C33 H33 0.9300 .
C33 C34 1.374(4) .
C34 H34 0.9300 .
C34 C35 1.375(5) .
C35 C36 1.365(5) .
C36 H36 0.9300 .
C36 C37 1.385(4) .
C37 H37 0.9300 .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
B1 B2 1.818(4) .
B1 B5 1.839(5) .
B1 B6 1.786(5) .
B1 B7 1.775(5) .
B2 B3 1.821(5) .
B2 B7 1.780(5) .
B2 B8 1.773(5) .
B3 B4 1.832(4) .
B3 B8 1.794(4) .
B3 B9 1.802(5) .
B4 B5 1.817(5) .
B4 B9 1.795(4) .
B4 B10 1.774(5) .
B5 B6 1.792(4) .
B5 B10 1.785(5) .
B6 H6A 1.1000 .
B6 B7 1.775(5) .
B6 B10 1.756(5) .
B6 B11 1.762(5) .
B7 H7 1.1000 .
B7 B8 1.767(5) .
B7 B11 1.765(6) .
B8 H8A 1.1000 .
B8 B9 1.775(5) .
B8 B11 1.770(5) .
B9 H9A 1.1000 .
B9 B10 1.776(5) .
B9 B11 1.764(5) .
B10 H10 1.1000 .
B10 B11 1.784(5) .
B11 H11 1.1000 .
N1 C39 1.496(6) .
N1 C39 1.497(6) 4_755
N1 C41 1.520(6) 4_755
N1 C41 1.520(6) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C39 C40 1.551(8) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C41 C42 1.506(8) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
N2 C47 1.618(19) .
N2 C47 1.618(19) 5_665
N2 C48 1.478(10) 5_665
N2 C48 1.478(10) .
N2 C43 1.493(12) .
N2 C43 1.493(12) 5_665
N2 C45 1.331(15) .
N2 C45 1.331(15) 5_665
C44 H44D 0.9600 .
C44 H44E 0.9600 .
C44 H44F 0.9600 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
C44 C48 1.612(13) .
C44 C43 1.636(13) .
C46 H46D 0.9600 .
C46 H46E 0.9600 .
C46 H46F 0.9600 .
C46 H46A 0.9600 .
C46 H46B 0.9600 .
C46 H46C 0.9600 .
C46 C47 1.457(17) .
C46 C45 1.759(19) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9701 .
C48 H48B 0.9700 .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
