#------------------------------------------------------------------------------
#$Date: 2025-07-06 17:10:42 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300589 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/41/1574182.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_1574182
loop_
_publ_author_name
'Wang, Xiaowei'
'Hua, Tao'
'Li, Nengquan'
'Chen, Guohao'
'Chen, Zhanxiang'
'Miao, Jingsheng'
'Cao, Xiaosong'
'Yang, Chuluo'
_publ_section_title
;
 Narrowband multi-resonance pure-red emitters via enhanced molecular
 orbital delocalization for high-performance organic light-emitting diodes
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              7495
_journal_page_last               7502
_journal_paper_doi               10.1039/D5SC01439E
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C66 H46 B2 N2 O2'
_chemical_formula_sum            'C66 H46 B2 N2 O2'
_chemical_formula_weight         920.67
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-03-13
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-07-26 deposited with the CCDC.	2025-03-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   41.575(3)
_cell_length_b                   41.575(3)
_cell_length_c                   17.6054(18)
_cell_measurement_reflns_used    5290
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      43.145
_cell_measurement_theta_min      3.054
_cell_volume                     26354(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1625
_diffrn_reflns_av_unetI/netI     0.1517
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            67582
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.028
_diffrn_reflns_theta_min         2.430
_diffrn_source_current           3.58
_diffrn_source_power             0.2502778
_diffrn_source_voltage           69.91
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.5826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0999 before and 0.0688 after correction.
The Ratio of minimum to maximum transmission is 0.7756.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_description       needle
_exptl_crystal_F_000             8676
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         11934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_gt           0.0881
_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)+(0.1514P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2167
_refine_ls_wR_factor_ref         0.2650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6005
_reflns_number_total             11934
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc01439e2.cif
_cod_data_source_block           230310_ht_28_0m
_cod_depositor_comments          'Adding full bibliography for 1574182.cif.'
_cod_original_cell_volume        26354(5)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1574182
_shelx_shelxl_version_number     2019/2
_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   0.994
_shelx_estimated_absorpt_t_min   0.901
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C14(H14), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C24(H24), C25(H25), C35(H35), C36(H36), C38(H38),
  C48(H48), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58), C59(H59),
 C63(H63), C64(H64), C65(H65), C66(H66)
2.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.46320(6) 0.43640(6) 0.26846(11) 0.0406(5) Uani 1 1 d . . . . .
O2 O 0.52135(6) 0.58460(6) 0.22358(11) 0.0434(6) Uani 1 1 d . . . . .
N1 N 0.46952(7) 0.48043(7) 0.39748(13) 0.0391(6) Uani 1 1 d . . . . .
N2 N 0.54643(7) 0.54757(7) 0.12851(13) 0.0365(6) Uani 1 1 d . . . . .
C1 C 0.42967(11) 0.34781(11) 0.5480(2) 0.0601(11) Uani 1 1 d . . . . .
H1 H 0.438356 0.331785 0.531222 0.072 Uiso 1 1 calc R U . . .
C2 C 0.40450(12) 0.33660(12) 0.6071(2) 0.0671(12) Uani 1 1 d . . . . .
H2 H 0.396722 0.313614 0.632075 0.081 Uiso 1 1 calc R U . . .
C3 C 0.39073(11) 0.35943(12) 0.6293(2) 0.0609(11) Uani 1 1 d . . . . .
H3 H 0.372655 0.351470 0.668508 0.073 Uiso 1 1 calc R U . . .
C4 C 0.40283(10) 0.39344(11) 0.59542(18) 0.0530(10) Uani 1 1 d . . . . .
H4 H 0.392377 0.408134 0.610954 0.064 Uiso 1 1 calc R U . . .
C5 C 0.43019(9) 0.40701(10) 0.53858(17) 0.0463(9) Uani 1 1 d . . . . .
C6 C 0.44284(10) 0.38255(10) 0.51192(18) 0.0499(9) Uani 1 1 d . . . . .
C7 C 0.46817(10) 0.39322(10) 0.45064(18) 0.0489(9) Uani 1 1 d . . . . .
H7 H 0.478147 0.377840 0.437214 0.059 Uiso 1 1 calc R U . . .
C8 C 0.47867(9) 0.42496(9) 0.41027(18) 0.0447(8) Uani 1 1 d . . . . .
H8 H 0.495347 0.431500 0.368675 0.054 Uiso 1 1 calc R U . . .
C9 C 0.46426(9) 0.44755(9) 0.43172(16) 0.0398(8) Uani 1 1 d . . . . .
C10 C 0.44429(9) 0.44198(9) 0.50029(17) 0.0424(8) Uani 1 1 d . . . . .
C11 C 0.44173(9) 0.47488(9) 0.51283(17) 0.0409(8) Uani 1 1 d . . . . .
C12 C 0.45699(8) 0.49740(9) 0.44792(16) 0.0400(8) Uani 1 1 d . . . . .
C13 C 0.45984(9) 0.53254(9) 0.43521(17) 0.0411(8) Uani 1 1 d . . . . .
C14 C 0.44373(9) 0.54319(10) 0.49064(18) 0.0466(9) Uani 1 1 d . . . . .
H14 H 0.442219 0.565002 0.482797 0.056 Uiso 1 1 calc R U . . .
C15 C 0.42924(10) 0.52288(11) 0.55929(19) 0.0513(9) Uani 1 1 d . . . . .
C16 C 0.43030(9) 0.48992(10) 0.57357(17) 0.0453(9) Uani 1 1 d . . . . .
C17 C 0.42225(10) 0.47531(11) 0.64938(18) 0.0516(9) Uani 1 1 d . . . . .
H17 H 0.424928 0.454531 0.661807 0.062 Uiso 1 1 calc R U . . .
C18 C 0.41089(12) 0.49062(13) 0.7037(2) 0.0671(12) Uani 1 1 d . . . . .
H18 H 0.405760 0.480440 0.753463 0.080 Uiso 1 1 calc R U . . .
C19 C 0.40666(14) 0.52108(14) 0.6873(2) 0.0774(13) Uani 1 1 d . . . . .
H19 H 0.397470 0.530680 0.725148 0.093 Uiso 1 1 calc R U . . .
C20 C 0.41568(12) 0.53731(13) 0.6168(2) 0.0668(12) Uani 1 1 d . . . . .
H20 H 0.412901 0.558199 0.606224 0.080 Uiso 1 1 calc R U . . .
C21 C 0.49386(9) 0.59416(10) 0.33799(18) 0.0438(8) Uani 1 1 d . . . . .
C22 C 0.48756(11) 0.62061(11) 0.3764(2) 0.0537(9) Uani 1 1 d . . . . .
H22 H 0.474435 0.613523 0.423177 0.064 Uiso 1 1 calc R U . . .
C23 C 0.49957(11) 0.65638(11) 0.3492(2) 0.0572(10) Uani 1 1 d . . . . .
C24 C 0.51873(12) 0.66576(11) 0.2794(2) 0.0616(11) Uani 1 1 d . . . . .
H24 H 0.527438 0.689919 0.259230 0.074 Uiso 1 1 calc R U . . .
C25 C 0.52516(11) 0.64154(10) 0.2401(2) 0.0554(10) Uani 1 1 d . . . . .
H25 H 0.537940 0.648700 0.192933 0.067 Uiso 1 1 calc R U . . .
C26 C 0.51306(10) 0.60633(10) 0.26884(18) 0.0446(8) Uani 1 1 d . . . . .
C27 C 0.51394(9) 0.54966(9) 0.24518(16) 0.0385(8) Uani 1 1 d . . . . .
C28 C 0.49524(9) 0.53313(9) 0.31232(16) 0.0388(8) Uani 1 1 d . . . . .
C29 C 0.48395(9) 0.49525(9) 0.32532(16) 0.0381(7) Uani 1 1 d . . . . .
C30 C 0.48520(9) 0.47457(9) 0.26400(17) 0.0394(8) Uani 1 1 d . . . . .
C31 C 0.50614(9) 0.49150(9) 0.19895(16) 0.0366(7) Uani 1 1 d . . . . .
C32 C 0.52371(9) 0.53084(9) 0.19263(16) 0.0373(7) Uani 1 1 d . . . . .
C33 C 0.48758(9) 0.42617(9) 0.15051(17) 0.0407(8) Uani 1 1 d . . . . .
C34 C 0.46687(9) 0.41335(9) 0.21784(17) 0.0399(8) Uani 1 1 d . . . . .
C35 C 0.44858(9) 0.37582(9) 0.23734(18) 0.0438(8) Uani 1 1 d . . . . .
H35 H 0.434565 0.367572 0.282966 0.053 Uiso 1 1 calc R U . . .
C36 C 0.45100(10) 0.35106(10) 0.19028(19) 0.0500(9) Uani 1 1 d . . . . .
H36 H 0.438568 0.325580 0.204290 0.060 Uiso 1 1 calc R U . . .
C37 C 0.47122(10) 0.36174(9) 0.12158(19) 0.0488(9) Uani 1 1 d . . . . .
C38 C 0.48888(10) 0.39896(9) 0.10462(18) 0.0459(8) Uani 1 1 d . . . . .
H38 H 0.502907 0.406944 0.058975 0.055 Uiso 1 1 calc R U . . .
C39 C 0.49292(14) 0.68453(13) 0.3917(2) 0.0727(13) Uani 1 1 d . . . . .
C40 C 0.53051(17) 0.72029(14) 0.4059(3) 0.107(2) Uani 1 1 d . . . . .
H40A H 0.547599 0.713895 0.431084 0.161 Uiso 1 1 calc R U . . .
H40B H 0.526609 0.737190 0.438376 0.161 Uiso 1 1 calc R U . . .
H40C H 0.541151 0.732448 0.357298 0.161 Uiso 1 1 calc R U . . .
C41 C 0.4689(3) 0.6941(2) 0.3461(4) 0.154(3) Uani 1 1 d . . . . .
H41A H 0.480337 0.703630 0.296417 0.232 Uiso 1 1 calc R U . . .
H41B H 0.465904 0.713216 0.372687 0.232 Uiso 1 1 calc R U . . .
H41C H 0.444463 0.671922 0.339111 0.232 Uiso 1 1 calc R U . . .
C42 C 0.47572(17) 0.67051(15) 0.4705(3) 0.1007(18) Uani 1 1 d . . . . .
H42A H 0.452534 0.646777 0.465212 0.151 Uiso 1 1 calc R U . . .
H42B H 0.470519 0.688747 0.494287 0.151 Uiso 1 1 calc R U . . .
H42C H 0.493115 0.667071 0.502291 0.151 Uiso 1 1 calc R U . . .
C43 C 0.47376(12) 0.33379(11) 0.0693(2) 0.0606(11) Uani 1 1 d . . . . .
C44 C 0.49717(14) 0.31916(14) 0.1079(3) 0.0933(16) Uani 1 1 d . . . . .
H44A H 0.486752 0.309130 0.158030 0.140 Uiso 1 1 calc R U . . .
H44B H 0.522803 0.339517 0.113593 0.140 Uiso 1 1 calc R U . . .
H44C H 0.496849 0.299510 0.076566 0.140 Uiso 1 1 calc R U . . .
C45 C 0.49163(18) 0.35101(13) -0.0079(3) 0.105(2) Uani 1 1 d . . . . .
H45A H 0.491490 0.331846 -0.040570 0.158 Uiso 1 1 calc R U . . .
H45B H 0.517284 0.370943 0.000074 0.158 Uiso 1 1 calc R U . . .
H45C H 0.477458 0.361189 -0.032384 0.158 Uiso 1 1 calc R U . . .
C46 C 0.43505(13) 0.30138(11) 0.0541(2) 0.0670(12) Uani 1 1 d . . . . .
H46A H 0.419813 0.310569 0.030604 0.101 Uiso 1 1 calc R U . . .
H46B H 0.423678 0.288973 0.102111 0.101 Uiso 1 1 calc R U . . .
H46C H 0.436705 0.283707 0.019775 0.101 Uiso 1 1 calc R U . . .
C47 C 0.52608(8) 0.48869(9) 0.05999(16) 0.0370(7) Uani 1 1 d . . . . .
C48 C 0.52910(9) 0.47450(9) -0.00900(17) 0.0387(8) Uani 1 1 d . . . . .
H48 H 0.514756 0.448451 -0.017042 0.046 Uiso 1 1 calc R U . . .
C49 C 0.55252(9) 0.49697(9) -0.06788(16) 0.0368(7) Uani 1 1 d . . . . .
C50 C 0.57285(9) 0.53634(9) -0.06070(17) 0.0388(7) Uani 1 1 d . . . . .
C51 C 0.56721(8) 0.55252(8) 0.00678(16) 0.0350(7) Uani 1 1 d . . . . .
C52 C 0.54519(9) 0.52798(9) 0.06382(16) 0.0369(7) Uani 1 1 d . . . . .
C53 C 0.55772(10) 0.47990(10) -0.13317(17) 0.0444(8) Uani 1 1 d . . . . .
H53 H 0.543884 0.453634 -0.138135 0.053 Uiso 1 1 calc R U . . .
C54 C 0.58219(10) 0.50059(10) -0.18866(18) 0.0465(9) Uani 1 1 d . . . . .
H54 H 0.584641 0.488901 -0.232891 0.056 Uiso 1 1 calc R U . . .
C55 C 0.60388(10) 0.53943(10) -0.18020(18) 0.0455(8) Uani 1 1 d . . . . .
H55 H 0.621813 0.553820 -0.217647 0.055 Uiso 1 1 calc R U . . .
C56 C 0.59916(9) 0.55636(9) -0.11837(17) 0.0413(8) Uani 1 1 d . . . . .
H56 H 0.614068 0.582563 -0.113733 0.050 Uiso 1 1 calc R U . . .
C57 C 0.57239(9) 0.58514(9) 0.11504(17) 0.0383(8) Uani 1 1 d . . . . .
C58 C 0.59102(9) 0.61335(9) 0.16928(18) 0.0412(8) Uani 1 1 d . . . . .
H58 H 0.585200 0.608835 0.221780 0.049 Uiso 1 1 calc R U . . .
C59 C 0.61751(9) 0.64718(9) 0.14428(18) 0.0414(8) Uani 1 1 d . . . . .
H59 H 0.631757 0.665874 0.180556 0.050 Uiso 1 1 calc R U . . .
C60 C 0.62475(9) 0.65569(9) 0.06610(17) 0.0394(8) Uani 1 1 d . . . . .
C61 C 0.60605(9) 0.62679(9) 0.01018(16) 0.0378(7) Uani 1 1 d . . . . .
C62 C 0.58273(9) 0.58975(9) 0.03835(16) 0.0372(7) Uani 1 1 d . . . . .
C63 C 0.61084(9) 0.63743(9) -0.06672(18) 0.0412(8) Uani 1 1 d . . . . .
H63 H 0.596840 0.619438 -0.104373 0.049 Uiso 1 1 calc R U . . .
C64 C 0.63524(10) 0.67315(10) -0.08844(19) 0.0479(9) Uani 1 1 d . . . . .
H64 H 0.638301 0.679344 -0.140890 0.057 Uiso 1 1 calc R U . . .
C65 C 0.65577(10) 0.70073(10) -0.0346(2) 0.0520(9) Uani 1 1 d . . . . .
H65 H 0.673420 0.725175 -0.050330 0.062 Uiso 1 1 calc R U . . .
C66 C 0.65009(10) 0.69201(9) 0.04099(19) 0.0467(9) Uani 1 1 d . . . . .
H66 H 0.663543 0.710875 0.077512 0.056 Uiso 1 1 calc R U . . .
B1 B 0.48257(11) 0.55456(11) 0.3651(2) 0.0415(9) Uani 1 1 d . . . . .
B2 B 0.50633(10) 0.46772(11) 0.1337(2) 0.0393(9) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0070 0.0029 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
C34 O1 C30 121.6(2) . . ?
C26 O2 C27 122.4(2) . . ?
C9 N1 C29 129.5(3) . . ?
C12 N1 C9 107.7(2) . . ?
C12 N1 C29 122.8(3) . . ?
C52 N2 C32 123.3(2) . . ?
C52 N2 C57 107.3(2) . . ?
C57 N2 C32 129.4(2) . . ?
C2 C1 H1 119.2 . . ?
C2 C1 C6 121.6(4) . . ?
C6 C1 H1 119.2 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 118.9(4) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.9(4) . . ?
C5 C4 H4 119.1 . . ?
C4 C5 C6 117.2(3) . . ?
C4 C5 C10 125.5(4) . . ?
C10 C5 C6 117.0(3) . . ?
C1 C6 C5 118.9(3) . . ?
C1 C6 C7 120.7(4) . . ?
C7 C6 C5 120.3(3) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 121.9(4) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 120.9 . . ?
C7 C8 C9 118.2(3) . . ?
C9 C8 H8 120.9 . . ?
N1 C9 C10 108.5(3) . . ?
C8 C9 N1 128.9(3) . . ?
C8 C9 C10 122.3(3) . . ?
C5 C10 C11 134.7(3) . . ?
C9 C10 C5 118.4(3) . . ?
C9 C10 C11 106.9(3) . . ?
C12 C11 C10 106.5(3) . . ?
C12 C11 C16 116.8(3) . . ?
C16 C11 C10 136.5(3) . . ?
N1 C12 C11 109.9(3) . . ?
N1 C12 C13 124.2(3) . . ?
C11 C12 C13 126.0(3) . . ?
C12 C13 B1 116.5(3) . . ?
C14 C13 C12 114.5(3) . . ?
C14 C13 B1 128.9(3) . . ?
C13 C14 H14 118.6 . . ?
C13 C14 C15 122.7(3) . . ?
C15 C14 H14 118.6 . . ?
C14 C15 C20 119.4(4) . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 C20 119.4(3) . . ?
C11 C16 C17 124.5(3) . . ?
C15 C16 C11 117.8(3) . . ?
C15 C16 C17 117.5(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.2(4) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.8(4) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.9 . . ?
C19 C20 C15 120.2(4) . . ?
C19 C20 H20 119.9 . . ?
C22 C21 B1 127.0(3) . . ?
C26 C21 C22 115.1(3) . . ?
C26 C21 B1 117.8(3) . . ?
C21 C22 H22 118.1 . . ?
C23 C22 C21 123.7(3) . . ?
C23 C22 H22 118.1 . . ?
C22 C23 C24 116.4(3) . . ?
C22 C23 C39 122.9(3) . . ?
C24 C23 C39 120.6(4) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 C23 122.3(4) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
O2 C26 C21 123.4(3) . . ?
O2 C26 C25 114.0(3) . . ?
C25 C26 C21 122.6(3) . . ?
O2 C27 C28 122.0(3) . . ?
O2 C27 C32 115.7(3) . . ?
C28 C27 C32 122.2(3) . . ?
C27 C28 C29 118.5(3) . . ?
C27 C28 B1 119.4(3) . . ?
C29 C28 B1 121.5(3) . . ?
N1 C29 C28 117.6(3) . . ?
C30 C29 N1 124.5(3) . . ?
C30 C29 C28 117.7(3) . . ?
O1 C30 C29 117.1(3) . . ?
O1 C30 C31 120.9(3) . . ?
C29 C30 C31 121.9(3) . . ?
C30 C31 C32 118.4(3) . . ?
C30 C31 B2 119.8(3) . . ?
C32 C31 B2 121.5(3) . . ?
N2 C32 C31 117.5(3) . . ?
C27 C32 N2 124.3(3) . . ?
C27 C32 C31 117.8(3) . . ?
C34 C33 C38 116.1(3) . . ?
C34 C33 B2 117.5(3) . . ?
C38 C33 B2 126.3(3) . . ?
O1 C34 C33 123.0(3) . . ?
O1 C34 C35 115.6(3) . . ?
C35 C34 C33 121.4(3) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.4(3) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 118.7 . . ?
C35 C36 C37 122.7(3) . . ?
C37 C36 H36 118.7 . . ?
C36 C37 C43 122.3(3) . . ?
C38 C37 C36 116.1(3) . . ?
C38 C37 C43 121.7(3) . . ?
C33 C38 H38 117.8 . . ?
C37 C38 C33 124.4(3) . . ?
C37 C38 H38 117.8 . . ?
C23 C39 C40 109.5(4) . . ?
C23 C39 C42 112.4(4) . . ?
C41 C39 C23 110.2(4) . . ?
C41 C39 C40 108.8(5) . . ?
C41 C39 C42 110.0(5) . . ?
C42 C39 C40 105.9(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 C44 109.4(4) . . ?
C37 C43 C45 112.2(3) . . ?
C44 C43 C45 108.6(4) . . ?
C46 C43 C37 109.6(3) . . ?
C46 C43 C44 109.0(4) . . ?
C46 C43 C45 107.9(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 114.6(3) . . ?
C48 C47 B2 129.1(3) . . ?
C52 C47 B2 116.3(3) . . ?
C47 C48 H48 118.6 . . ?
C47 C48 C49 122.9(3) . . ?
C49 C48 H48 118.6 . . ?
C48 C49 C50 120.9(3) . . ?
C48 C49 C53 119.4(3) . . ?
C53 C49 C50 119.6(3) . . ?
C49 C50 C51 117.9(3) . . ?
C56 C50 C49 116.8(3) . . ?
C56 C50 C51 125.1(3) . . ?
C50 C51 C62 136.2(3) . . ?
C52 C51 C50 116.9(3) . . ?
C52 C51 C62 106.4(3) . . ?
N2 C52 C47 123.5(3) . . ?
N2 C52 C51 110.1(3) . . ?
C51 C52 C47 126.3(3) . . ?
C49 C53 H53 119.5 . . ?
C54 C53 C49 121.1(3) . . ?
C54 C53 H53 119.5 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.7(3) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.1(3) . . ?
C56 C55 H55 120.0 . . ?
C50 C56 H56 118.8 . . ?
C55 C56 C50 122.5(3) . . ?
C55 C56 H56 118.8 . . ?
N2 C57 C58 127.5(3) . . ?
C62 C57 N2 109.1(3) . . ?
C62 C57 C58 122.5(3) . . ?
C57 C58 H58 121.1 . . ?
C59 C58 C57 117.9(3) . . ?
C59 C58 H58 121.1 . . ?
C58 C59 H59 118.8 . . ?
C58 C59 C60 122.4(3) . . ?
C60 C59 H59 118.8 . . ?
C59 C60 C61 119.8(3) . . ?
C66 C60 C59 121.6(3) . . ?
C66 C60 C61 118.7(3) . . ?
C62 C61 C60 116.8(3) . . ?
C63 C61 C60 117.5(3) . . ?
C63 C61 C62 125.6(3) . . ?
C57 C62 C51 106.2(3) . . ?
C57 C62 C61 118.4(3) . . ?
C61 C62 C51 135.2(3) . . ?
C61 C63 H63 119.3 . . ?
C64 C63 C61 121.4(3) . . ?
C64 C63 H63 119.3 . . ?
C63 C64 H64 119.5 . . ?
C63 C64 C65 121.1(3) . . ?
C65 C64 H64 119.5 . . ?
C64 C65 H65 120.4 . . ?
C66 C65 C64 119.2(3) . . ?
C66 C65 H65 120.4 . . ?
C60 C66 H66 119.2 . . ?
C65 C66 C60 121.7(3) . . ?
C65 C66 H66 119.2 . . ?
C13 B1 C28 114.9(3) . . ?
C21 B1 C13 130.4(3) . . ?
C21 B1 C28 114.7(3) . . ?
C31 B2 C33 115.1(3) . . ?
C31 B2 C47 116.2(3) . . ?
C33 B2 C47 128.8(3) . . ?
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 C30 1.382(4) . ?
O1 C34 1.372(4) . ?
O2 C26 1.371(4) . ?
O2 C27 1.379(4) . ?
N1 C9 1.408(4) . ?
N1 C12 1.387(4) . ?
N1 C29 1.408(4) . ?
N2 C32 1.412(4) . ?
N2 C52 1.386(4) . ?
N2 C57 1.405(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.380(5) . ?
C1 C6 1.414(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.404(5) . ?
C5 C6 1.438(5) . ?
C5 C10 1.435(5) . ?
C6 C7 1.415(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.364(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(5) . ?
C9 C10 1.417(4) . ?
C10 C11 1.441(5) . ?
C11 C12 1.411(4) . ?
C11 C16 1.434(5) . ?
C12 C13 1.423(5) . ?
C13 C14 1.376(4) . ?
C13 B1 1.546(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.424(5) . ?
C15 C16 1.415(5) . ?
C15 C20 1.429(5) . ?
C16 C17 1.435(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.358(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.372(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.422(5) . ?
C21 C26 1.404(4) . ?
C21 B1 1.544(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(5) . ?
C23 C24 1.410(5) . ?
C23 C39 1.526(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.354(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(5) . ?
C27 C28 1.393(4) . ?
C27 C32 1.397(4) . ?
C28 C29 1.419(4) . ?
C28 B1 1.550(5) . ?
C29 C30 1.397(4) . ?
C30 C31 1.397(4) . ?
C31 C32 1.424(4) . ?
C31 B2 1.519(5) . ?
C33 C34 1.404(4) . ?
C33 C38 1.413(5) . ?
C33 B2 1.528(5) . ?
C34 C35 1.395(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.364(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.412(5) . ?
C37 C38 1.373(5) . ?
C37 C43 1.527(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.546(7) . ?
C39 C41 1.485(7) . ?
C39 C42 1.535(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.540(6) . ?
C43 C45 1.543(6) . ?
C43 C46 1.519(6) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.383(4) . ?
C47 C52 1.416(4) . ?
C47 B2 1.549(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.409(4) . ?
C49 C50 1.424(5) . ?
C49 C53 1.423(4) . ?
C50 C51 1.441(4) . ?
C50 C56 1.418(4) . ?
C51 C52 1.397(4) . ?
C51 C62 1.457(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.362(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.409(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.363(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.407(4) . ?
C57 C62 1.401(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.355(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.415(4) . ?
C60 C61 1.443(4) . ?
C60 C66 1.413(4) . ?
C61 C62 1.437(4) . ?
C61 C63 1.407(4) . ?
C63 H63 0.9500 . ?
C63 C64 1.369(5) . ?
C64 H64 0.9500 . ?
C64 C65 1.402(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.368(5) . ?
C66 H66 0.9500 . ?
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
O1 C30 C31 C32 170.5(3) . . . . ?
O1 C30 C31 B2 -3.0(5) . . . . ?
O1 C34 C35 C36 -179.6(3) . . . . ?
O2 C27 C28 C29 171.0(3) . . . . ?
O2 C27 C28 B1 -0.6(4) . . . . ?
O2 C27 C32 N2 12.9(4) . . . . ?
O2 C27 C32 C31 -159.3(3) . . . . ?
N1 C9 C10 C5 169.6(3) . . . . ?
N1 C9 C10 C11 -7.7(3) . . . . ?
N1 C12 C13 C14 176.5(3) . . . . ?
N1 C12 C13 B1 -7.5(4) . . . . ?
N1 C29 C30 O1 16.1(5) . . . . ?
N1 C29 C30 C31 -167.2(3) . . . . ?
N2 C57 C58 C59 174.3(3) . . . . ?
N2 C57 C62 C51 -9.8(4) . . . . ?
N2 C57 C62 C61 173.3(3) . . . . ?
C1 C2 C3 C4 -2.5(6) . . . . ?
C1 C6 C7 C8 173.8(3) . . . . ?
C2 C1 C6 C5 1.3(5) . . . . ?
C2 C1 C6 C7 -178.9(3) . . . . ?
C2 C3 C4 C5 -1.7(5) . . . . ?
C3 C4 C5 C6 5.5(5) . . . . ?
C3 C4 C5 C10 179.8(3) . . . . ?
C4 C5 C6 C1 -5.2(5) . . . . ?
C4 C5 C6 C7 175.0(3) . . . . ?
C4 C5 C10 C9 -163.7(3) . . . . ?
C4 C5 C10 C11 12.6(6) . . . . ?
C5 C6 C7 C8 -6.4(5) . . . . ?
C5 C10 C11 C12 -171.0(3) . . . . ?
C5 C10 C11 C16 13.7(6) . . . . ?
C6 C1 C2 C3 2.6(6) . . . . ?
C6 C5 C10 C9 10.6(4) . . . . ?
C6 C5 C10 C11 -173.0(3) . . . . ?
C6 C7 C8 C9 1.2(5) . . . . ?
C7 C8 C9 N1 -177.0(3) . . . . ?
C7 C8 C9 C10 10.5(5) . . . . ?
C8 C9 C10 C5 -16.5(5) . . . . ?
C8 C9 C10 C11 166.2(3) . . . . ?
C9 N1 C12 C11 -3.3(3) . . . . ?
C9 N1 C12 C13 176.0(3) . . . . ?
C9 N1 C29 C28 -163.9(3) . . . . ?
C9 N1 C29 C30 21.4(5) . . . . ?
C9 C10 C11 C12 5.6(3) . . . . ?
C9 C10 C11 C16 -169.7(4) . . . . ?
C10 C5 C6 C1 180.0(3) . . . . ?
C10 C5 C6 C7 0.2(5) . . . . ?
C10 C11 C12 N1 -1.5(3) . . . . ?
C10 C11 C12 C13 179.3(3) . . . . ?
C10 C11 C16 C15 -174.6(4) . . . . ?
C10 C11 C16 C17 9.8(6) . . . . ?
C11 C12 C13 C14 -4.4(5) . . . . ?
C11 C12 C13 B1 171.6(3) . . . . ?
C11 C16 C17 C18 -178.8(3) . . . . ?
C12 N1 C9 C8 -166.6(3) . . . . ?
C12 N1 C9 C10 6.8(3) . . . . ?
C12 N1 C29 C28 17.3(4) . . . . ?
C12 N1 C29 C30 -157.4(3) . . . . ?
C12 C11 C16 C15 10.4(4) . . . . ?
C12 C11 C16 C17 -165.2(3) . . . . ?
C12 C13 C14 C15 6.9(5) . . . . ?
C12 C13 B1 C21 -174.6(3) . . . . ?
C12 C13 B1 C28 7.1(4) . . . . ?
C13 C14 C15 C16 -0.8(5) . . . . ?
C13 C14 C15 C20 174.9(3) . . . . ?
C14 C13 B1 C21 0.7(6) . . . . ?
C14 C13 B1 C28 -177.6(3) . . . . ?
C14 C15 C16 C11 -8.3(5) . . . . ?
C14 C15 C16 C17 167.6(3) . . . . ?
C14 C15 C20 C19 -170.5(4) . . . . ?
C15 C16 C17 C18 5.6(5) . . . . ?
C16 C11 C12 N1 174.9(3) . . . . ?
C16 C11 C12 C13 -4.4(5) . . . . ?
C16 C15 C20 C19 5.3(6) . . . . ?
C16 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 C20 -3.2(7) . . . . ?
C18 C19 C20 C15 0.5(7) . . . . ?
C20 C15 C16 C11 175.9(3) . . . . ?
C20 C15 C16 C17 -8.2(5) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C21 C22 C23 C39 -179.3(4) . . . . ?
C22 C21 C26 O2 -179.4(3) . . . . ?
C22 C21 C26 C25 0.3(5) . . . . ?
C22 C21 B1 C13 4.8(6) . . . . ?
C22 C21 B1 C28 -176.9(3) . . . . ?
C22 C23 C24 C25 0.3(6) . . . . ?
C22 C23 C39 C40 123.7(5) . . . . ?
C22 C23 C39 C41 -116.7(6) . . . . ?
C22 C23 C39 C42 6.3(6) . . . . ?
C23 C24 C25 C26 -0.7(6) . . . . ?
C24 C23 C39 C40 -55.9(5) . . . . ?
C24 C23 C39 C41 63.6(6) . . . . ?
C24 C23 C39 C42 -173.3(4) . . . . ?
C24 C25 C26 O2 -180.0(4) . . . . ?
C24 C25 C26 C21 0.4(6) . . . . ?
C26 O2 C27 C28 4.4(4) . . . . ?
C26 O2 C27 C32 179.5(3) . . . . ?
C26 C21 C22 C23 -0.6(5) . . . . ?
C26 C21 B1 C13 -176.5(3) . . . . ?
C26 C21 B1 C28 1.8(4) . . . . ?
C27 O2 C26 C21 -5.1(5) . . . . ?
C27 O2 C26 C25 175.2(3) . . . . ?
C27 C28 C29 N1 171.8(3) . . . . ?
C27 C28 C29 C30 -13.1(4) . . . . ?
C27 C28 B1 C13 176.1(3) . . . . ?
C27 C28 B1 C21 -2.4(4) . . . . ?
C28 C27 C32 N2 -172.1(3) . . . . ?
C28 C27 C32 C31 15.8(5) . . . . ?
C28 C29 C30 O1 -158.5(3) . . . . ?
C28 C29 C30 C31 18.1(5) . . . . ?
C29 N1 C9 C8 14.5(5) . . . . ?
C29 N1 C9 C10 -172.1(3) . . . . ?
C29 N1 C12 C11 175.8(3) . . . . ?
C29 N1 C12 C13 -4.9(5) . . . . ?
C29 C28 B1 C13 4.8(4) . . . . ?
C29 C28 B1 C21 -173.7(3) . . . . ?
C29 C30 C31 C32 -6.1(5) . . . . ?
C29 C30 C31 B2 -179.6(3) . . . . ?
C30 O1 C34 C33 -12.4(4) . . . . ?
C30 O1 C34 C35 167.6(3) . . . . ?
C30 C31 C32 N2 176.5(3) . . . . ?
C30 C31 C32 C27 -10.8(4) . . . . ?
C30 C31 B2 C33 -8.9(5) . . . . ?
C30 C31 B2 C47 172.3(3) . . . . ?
C32 N2 C52 C47 -11.4(5) . . . . ?
C32 N2 C52 C51 172.4(3) . . . . ?
C32 N2 C57 C58 22.7(5) . . . . ?
C32 N2 C57 C62 -168.1(3) . . . . ?
C32 C27 C28 C29 -3.7(5) . . . . ?
C32 C27 C28 B1 -175.3(3) . . . . ?
C32 C31 B2 C33 177.8(3) . . . . ?
C32 C31 B2 C47 -1.0(5) . . . . ?
C33 C34 C35 C36 0.3(5) . . . . ?
C34 O1 C30 C29 -169.1(3) . . . . ?
C34 O1 C30 C31 14.2(4) . . . . ?
C34 C33 C38 C37 0.6(5) . . . . ?
C34 C33 B2 C31 10.6(5) . . . . ?
C34 C33 B2 C47 -170.8(3) . . . . ?
C34 C35 C36 C37 -0.4(5) . . . . ?
C35 C36 C37 C38 0.6(5) . . . . ?
C35 C36 C37 C43 180.0(4) . . . . ?
C36 C37 C38 C33 -0.7(5) . . . . ?
C36 C37 C43 C44 -69.0(5) . . . . ?
C36 C37 C43 C45 170.3(4) . . . . ?
C36 C37 C43 C46 50.5(5) . . . . ?
C38 C33 C34 O1 179.6(3) . . . . ?
C38 C33 C34 C35 -0.4(5) . . . . ?
C38 C33 B2 C31 -169.6(3) . . . . ?
C38 C33 B2 C47 9.0(6) . . . . ?
C38 C37 C43 C44 110.3(4) . . . . ?
C38 C37 C43 C45 -10.3(6) . . . . ?
C38 C37 C43 C46 -130.2(4) . . . . ?
C39 C23 C24 C25 180.0(4) . . . . ?
C43 C37 C38 C33 179.9(4) . . . . ?
C47 C48 C49 C50 -4.0(5) . . . . ?
C47 C48 C49 C53 171.9(3) . . . . ?
C48 C47 C52 N2 -178.2(3) . . . . ?
C48 C47 C52 C51 -2.7(5) . . . . ?
C48 C47 B2 C31 -176.6(3) . . . . ?
C48 C47 B2 C33 4.9(6) . . . . ?
C48 C49 C50 C51 -3.2(5) . . . . ?
C48 C49 C50 C56 172.3(3) . . . . ?
C48 C49 C53 C54 -175.2(3) . . . . ?
C49 C50 C51 C52 6.8(4) . . . . ?
C49 C50 C51 C62 176.5(3) . . . . ?
C49 C50 C56 C55 3.3(5) . . . . ?
C49 C53 C54 C55 2.5(5) . . . . ?
C50 C49 C53 C54 0.8(5) . . . . ?
C50 C51 C52 N2 172.0(3) . . . . ?
C50 C51 C52 C47 -4.0(5) . . . . ?
C50 C51 C62 C57 -164.1(3) . . . . ?
C50 C51 C62 C61 12.1(7) . . . . ?
C51 C50 C56 C55 178.4(3) . . . . ?
C52 N2 C32 C27 -155.5(3) . . . . ?
C52 N2 C32 C31 16.7(4) . . . . ?
C52 N2 C57 C58 -159.7(3) . . . . ?
C52 N2 C57 C62 9.5(3) . . . . ?
C52 C47 C48 C49 6.7(5) . . . . ?
C52 C47 B2 C31 6.4(4) . . . . ?
C52 C47 B2 C33 -172.1(3) . . . . ?
C52 C51 C62 C57 6.3(4) . . . . ?
C52 C51 C62 C61 -177.5(3) . . . . ?
C53 C49 C50 C51 -179.1(3) . . . . ?
C53 C49 C50 C56 -3.6(4) . . . . ?
C53 C54 C55 C56 -3.0(5) . . . . ?
C54 C55 C56 C50 0.0(5) . . . . ?
C56 C50 C51 C52 -168.3(3) . . . . ?
C56 C50 C51 C62 1.4(6) . . . . ?
C57 N2 C32 C27 21.8(5) . . . . ?
C57 N2 C32 C31 -166.0(3) . . . . ?
C57 N2 C52 C47 170.8(3) . . . . ?
C57 N2 C52 C51 -5.4(3) . . . . ?
C57 C58 C59 C60 5.3(5) . . . . ?
C58 C57 C62 C51 160.1(3) . . . . ?
C58 C57 C62 C61 -16.9(5) . . . . ?
C58 C59 C60 C61 -6.0(5) . . . . ?
C58 C59 C60 C66 174.2(3) . . . . ?
C59 C60 C61 C62 -4.5(5) . . . . ?
C59 C60 C61 C63 172.7(3) . . . . ?
C59 C60 C66 C65 -176.7(3) . . . . ?
C60 C61 C62 C51 -160.6(3) . . . . ?
C60 C61 C62 C57 15.3(4) . . . . ?
C60 C61 C63 C64 6.6(5) . . . . ?
C61 C60 C66 C65 3.5(5) . . . . ?
C61 C63 C64 C65 -1.5(5) . . . . ?
C62 C51 C52 N2 -0.6(4) . . . . ?
C62 C51 C52 C47 -176.6(3) . . . . ?
C62 C57 C58 C59 6.4(5) . . . . ?
C62 C61 C63 C64 -176.5(3) . . . . ?
C63 C61 C62 C51 22.5(6) . . . . ?
C63 C61 C62 C57 -161.7(3) . . . . ?
C63 C64 C65 C66 -2.7(6) . . . . ?
C64 C65 C66 C60 1.6(6) . . . . ?
C66 C60 C61 C62 175.3(3) . . . . ?
C66 C60 C61 C63 -7.5(5) . . . . ?
B1 C13 C14 C15 -168.4(3) . . . . ?
B1 C21 C22 C23 178.1(4) . . . . ?
B1 C21 C26 O2 1.8(5) . . . . ?
B1 C21 C26 C25 -178.6(3) . . . . ?
B1 C28 C29 N1 -16.7(4) . . . . ?
B1 C28 C29 C30 158.3(3) . . . . ?
B2 C31 C32 N2 -10.1(4) . . . . ?
B2 C31 C32 C27 162.7(3) . . . . ?
B2 C33 C34 O1 -0.6(5) . . . . ?
B2 C33 C34 C35 179.4(3) . . . . ?
B2 C33 C38 C37 -179.2(3) . . . . ?
B2 C47 C48 C49 -170.3(3) . . . . ?
B2 C47 C52 N2 -0.8(5) . . . . ?
B2 C47 C52 C51 174.7(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.793 2370.4 758.6 '18 CH2Cl2'
2 -0.018 0.261 0.942 19.9 0.0 ?
3 0.018 0.739 0.058 19.9 0.0 ?
4 0.055 0.649 0.724 19.9 0.0 ?
5 0.073 0.388 0.609 19.9 0.0 ?
6 0.333 0.667 -0.482 2370.4 757.9 '18 CH2Cl2'
7 0.261 0.278 0.058 19.9 0.0 ?
8 0.278 0.018 0.942 19.9 0.0 ?
9 0.316 0.927 0.609 19.9 0.0 ?
10 0.351 0.406 0.724 19.9 0.0 ?
11 0.388 0.316 0.391 19.9 0.0 ?
12 0.406 0.055 0.276 19.9 0.0 ?
13 0.667 0.333 -0.815 2370.4 757.9 '18 CH2Cl2'
14 0.594 0.945 0.724 19.9 0.0 ?
15 0.612 0.684 0.609 19.9 0.0 ?
16 0.649 0.594 0.276 19.9 0.0 ?
17 0.684 0.073 0.391 19.9 0.0 ?
18 0.722 0.982 0.058 19.9 0.0 ?
19 0.739 0.722 0.942 19.9 0.0 ?
20 0.927 0.612 0.391 19.9 0.0 ?
21 0.945 0.351 0.276 19.9 0.0 ?
