#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:53:51 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253799 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126524.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_7126524
loop_
_publ_author_name
'Cui, Yunshu'
'Xiang, Libo'
'Wang, Junyi'
'Li, Chunlei'
'Hao, Wei'
'Ye, Qing'
_publ_section_title
;
 Storage and release of two electrons from an electron-rich carbon-carbon
 bond: boron mediated reversible coupling of DMAP and 9-azajulolidine.
;
_journal_issue                   50
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6794
_journal_page_last               6797
_journal_paper_doi               10.1039/d0cc01575j
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C86 H100 B2 N8'
_chemical_formula_sum            'C86 H100 B2 N8'
_chemical_formula_weight         1267.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-12-27
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2020-02-27 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.157(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.282(2)
_cell_length_b                   30.185(4)
_cell_length_c                   18.933(2)
_cell_measurement_reflns_used    9486
_cell_measurement_temperature    99.92
_cell_measurement_theta_max      24.70
_cell_measurement_theta_min      2.30
_cell_volume                     9210.8(19)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      99.92
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            88147
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.774
_diffrn_reflns_theta_max         24.774
_diffrn_reflns_theta_min         2.296
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.053
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0831 before and 0.0602 after correction.
The Ratio of minimum to maximum transmission is 0.8722.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    0.914
_exptl_crystal_description       prism
_exptl_crystal_F_000             2728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.154
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         15742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0731
_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)+(0.1138P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1981
_refine_ls_wR_factor_ref         0.2251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8095
_reflns_number_total             15742
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc01575j2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7126523--7126527.cif.'
_cod_original_cell_volume        9211(2)
_cod_database_code               7126524
_shelx_shelxl_version_number     2016/6
_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.
;
_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 Ternary CH refined with riding coordinates:
 C019(H019), C18(H18), C21(H21), C30(H30), C33(H33), C60(H60), C69(H69),
 C72(H72)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C6(H6), C00P(H00P), C15(H15), C14(H14),
 C16(H16), C26(H26), C27(H27), C28(H28), C36(H36), C37(H37), C39(H39), C40(H40),
  C46(H46), C47(H47), C49(H49), C50(H50), C53(H53), C54(H54), C55(H55),
 C65(H65), C66(H66), C67(H67), C78(H78), C79(H79), C80(H80), C83(H83), C84(H84),
  C85(H85)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C),
 C48(H48A,H48B,H48C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C61(H61A,H61B,
 H61C), C62(H62A,H62B,H62C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C)
;
_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.41565(15) 0.49396(7) 0.74710(13) 0.0396(6) Uani 1 1 d . . . . .
B1 B 0.4651(2) 0.45361(11) 0.76415(19) 0.0390(9) Uani 1 1 d . . . . .
C1 C 0.2348(2) 0.43481(12) 0.94336(18) 0.0535(9) Uani 1 1 d . . . . .
H1 H 0.222649 0.415643 0.977798 0.064 Uiso 1 1 calc R U . . .
N2 N 0.43711(14) 0.42873(7) 0.81651(12) 0.0372(6) Uani 1 1 d . . . . .
B2 B 0.9390(2) 0.33214(11) 0.6597(2) 0.0480(10) Uani 1 1 d . . . . .
C2 C 0.1898(2) 0.47282(13) 0.92092(19) 0.0573(9) Uani 1 1 d . . . . .
H2 H 0.146564 0.479254 0.939225 0.069 Uiso 1 1 calc R U . . .
C3 C 0.20659(19) 0.50278(11) 0.87074(18) 0.0471(8) Uani 1 1 d . . . . .
N3 N 0.52648(15) 0.44028(8) 0.73423(13) 0.0420(6) Uani 1 1 d . . . . .
C4 C 0.1638(2) 0.54287(11) 0.84206(19) 0.0549(9) Uani 1 1 d . . . . .
H4 H 0.119465 0.552175 0.857047 0.066 Uiso 1 1 calc R U . . .
N4 N 0.62532(16) 0.39162(8) 0.59029(15) 0.0506(7) Uani 1 1 d . . . . .
C5 C 0.1866(2) 0.56793(11) 0.79292(19) 0.0539(9) Uani 1 1 d . . . . .
H5 H 0.156808 0.594477 0.773946 0.065 Uiso 1 1 calc R U . . .
N5 N 0.77338(17) 0.45466(9) 0.75366(16) 0.0569(7) Uani 1 1 d . . . . .
N6 N 0.87691(16) 0.35846(8) 0.67352(16) 0.0508(7) Uani 1 1 d . . . . .
C6 C 0.25284(19) 0.55628(10) 0.76863(17) 0.0448(8) Uani 1 1 d . . . . .
H6 H 0.267796 0.574598 0.734790 0.054 Uiso 1 1 calc R U . . .
N7 N 0.97912(15) 0.34037(8) 0.60590(15) 0.0456(7) Uani 1 1 d . . . . .
C7 C 0.29454(18) 0.51720(10) 0.79633(16) 0.0397(7) Uani 1 1 d . . . . .
C8 C 0.26917(18) 0.49136(10) 0.84627(16) 0.0398(7) Uani 1 1 d . . . . .
N8 N 0.97584(16) 0.29115(8) 0.69907(16) 0.0536(7) Uani 1 1 d . . . . .
C9 C 0.31718(18) 0.45173(10) 0.86812(16) 0.0407(8) Uani 1 1 d . . . . .
C00P C 0.2985(2) 0.42311(10) 0.91720(17) 0.0476(8) Uani 1 1 d . . . . .
H00P H 0.328189 0.396165 0.932756 0.057 Uiso 1 1 calc R U . . .
C10 C 0.37456(18) 0.45373(10) 0.82756(16) 0.0398(7) Uani 1 1 d . . . . .
C11 C 0.36251(18) 0.49183(9) 0.78667(16) 0.0381(7) Uani 1 1 d . . . . .
C12 C 0.42277(18) 0.53520(9) 0.71000(17) 0.0396(7) Uani 1 1 d . . . . .
C13 C 0.47195(19) 0.56925(10) 0.75516(17) 0.0422(8) Uani 1 1 d . . . . .
C15 C 0.4378(2) 0.61406(11) 0.6433(2) 0.0562(9) Uani 1 1 d . . . . .
H15 H 0.442955 0.641317 0.620299 0.067 Uiso 1 1 calc R U . . .
C14 C 0.4787(2) 0.60803(10) 0.7194(2) 0.0520(9) Uani 1 1 d . . . . .
H14 H 0.512636 0.631214 0.748375 0.062 Uiso 1 1 calc R U . . .
C16 C 0.3889(2) 0.58048(11) 0.59985(19) 0.0538(9) Uani 1 1 d . . . . .
H16 H 0.361494 0.584706 0.546922 0.065 Uiso 1 1 calc R U . . .
C17 C 0.3794(2) 0.54012(10) 0.63315(18) 0.0470(8) Uani 1 1 d . . . . .
C019 C 1.0864(2) 0.41591(11) 0.65494(19) 0.0584(10) Uani 1 1 d . . . . .
H019 H 1.096010 0.385677 0.678093 0.070 Uiso 1 1 calc R U . . .
C19 C 0.3576(2) 0.48923(14) 0.5238(2) 0.0865(14) Uani 1 1 d . . . . .
H19A H 0.322143 0.465615 0.493368 0.130 Uiso 1 1 calc R U . . .
H19B H 0.414323 0.478067 0.548090 0.130 Uiso 1 1 calc R U . . .
H19C H 0.357697 0.514318 0.490956 0.130 Uiso 1 1 calc R U . . .
C18 C 0.3244(2) 0.50430(11) 0.58434(19) 0.0586(10) Uani 1 1 d . . . . .
H18 H 0.325611 0.478330 0.617518 0.070 Uiso 1 1 calc R U . . .
C20 C 0.2346(2) 0.52060(12) 0.5496(2) 0.0646(10) Uani 1 1 d . . . . .
H20A H 0.232164 0.546562 0.517748 0.097 Uiso 1 1 calc R U . . .
H20B H 0.214542 0.528683 0.590089 0.097 Uiso 1 1 calc R U . . .
H20C H 0.199670 0.496993 0.518621 0.097 Uiso 1 1 calc R U . . .
C21 C 0.5197(2) 0.56313(11) 0.83909(18) 0.0520(9) Uani 1 1 d . . . . .
H21 H 0.498640 0.535516 0.855202 0.062 Uiso 1 1 calc R U . . .
C22 C 0.6118(2) 0.55631(13) 0.8539(2) 0.0728(11) Uani 1 1 d . . . . .
H22A H 0.619050 0.529582 0.827501 0.109 Uiso 1 1 calc R U . . .
H22B H 0.642213 0.552960 0.908387 0.109 Uiso 1 1 calc R U . . .
H22C H 0.633345 0.582015 0.835168 0.109 Uiso 1 1 calc R U . . .
C24 C 0.46398(18) 0.38803(9) 0.85942(16) 0.0388(7) Uani 1 1 d . . . . .
C23 C 0.5061(2) 0.60132(11) 0.8862(2) 0.0640(10) Uani 1 1 d . . . . .
H23A H 0.528529 0.628698 0.873327 0.096 Uiso 1 1 calc R U . . .
H23B H 0.534601 0.594843 0.940169 0.096 Uiso 1 1 calc R U . . .
H23C H 0.446617 0.604942 0.875465 0.096 Uiso 1 1 calc R U . . .
C025 C 0.8929(2) 0.23848(12) 0.7382(3) 0.0732(12) Uani 1 1 d . . . . .
C25 C 0.53996(19) 0.38802(9) 0.92033(16) 0.0426(8) Uani 1 1 d . . . . .
C26 C 0.5608(2) 0.34982(11) 0.96398(18) 0.0546(9) Uani 1 1 d . . . . .
H26 H 0.611785 0.348561 1.005845 0.065 Uiso 1 1 calc R U . . .
C27 C 0.5084(2) 0.31363(11) 0.9474(2) 0.0628(10) Uani 1 1 d . . . . .
H27 H 0.522605 0.288299 0.979319 0.075 Uiso 1 1 calc R U . . .
C28 C 0.4362(2) 0.31385(11) 0.88553(19) 0.0590(10) Uani 1 1 d . . . . .
H28 H 0.402011 0.288230 0.873630 0.071 Uiso 1 1 calc R U . . .
C29 C 0.4126(2) 0.35133(10) 0.83986(17) 0.0462(8) Uani 1 1 d . . . . .
C30 C 0.3352(2) 0.35036(11) 0.76874(19) 0.0601(10) Uani 1 1 d . . . . .
H30 H 0.317317 0.381713 0.755166 0.072 Uiso 1 1 calc R U . . .
C31 C 0.3540(3) 0.33071(18) 0.7038(2) 0.1085(17) Uani 1 1 d . . . . .
H31A H 0.304332 0.332075 0.657708 0.163 Uiso 1 1 calc R U . . .
H31B H 0.371111 0.299763 0.715196 0.163 Uiso 1 1 calc R U . . .
H31C H 0.398949 0.347488 0.696193 0.163 Uiso 1 1 calc R U . . .
C32 C 0.2630(2) 0.32578(13) 0.7784(2) 0.0786(12) Uani 1 1 d . . . . .
H32A H 0.212624 0.330978 0.734046 0.118 Uiso 1 1 calc R U . . .
H32B H 0.254634 0.336533 0.823959 0.118 Uiso 1 1 calc R U . . .
H32C H 0.275196 0.293982 0.783445 0.118 Uiso 1 1 calc R U . . .
C33 C 0.59799(19) 0.42777(10) 0.93785(18) 0.0491(8) Uani 1 1 d . . . . .
H33 H 0.591907 0.442051 0.888467 0.059 Uiso 1 1 calc R U . . .
C34 C 0.6889(2) 0.41619(13) 0.9770(2) 0.0695(11) Uani 1 1 d . . . . .
H34A H 0.703983 0.392673 0.948715 0.104 Uiso 1 1 calc R U . . .
H34B H 0.698453 0.405928 1.028598 0.104 Uiso 1 1 calc R U . . .
H34C H 0.722870 0.442477 0.979049 0.104 Uiso 1 1 calc R U . . .
C35 C 0.5725(2) 0.46211(11) 0.98498(19) 0.0608(10) Uani 1 1 d . . . . .
H35A H 0.606819 0.488704 0.991098 0.091 Uiso 1 1 calc R U . . .
H35B H 0.580295 0.449658 1.034892 0.091 Uiso 1 1 calc R U . . .
H35C H 0.513967 0.469938 0.959085 0.091 Uiso 1 1 calc R U . . .
C36 C 0.5586(2) 0.39743(10) 0.74368(17) 0.0457(8) Uani 1 1 d . . . . .
H36 H 0.538111 0.376818 0.770572 0.055 Uiso 1 1 calc R U . . .
C37 C 0.6161(2) 0.38357(10) 0.71753(18) 0.0497(9) Uani 1 1 d . . . . .
H37 H 0.636671 0.354290 0.730038 0.060 Uiso 1 1 calc R U . . .
C38 C 0.6509(2) 0.41065(10) 0.66981(18) 0.0480(8) Uani 1 1 d . . . . .
C39 C 0.61396(19) 0.45666(10) 0.66316(17) 0.0468(8) Uani 1 1 d . . . . .
H39 H 0.632123 0.478350 0.636235 0.056 Uiso 1 1 calc R U . . .
C40 C 0.55890(19) 0.46856(10) 0.69185(17) 0.0449(8) Uani 1 1 d . . . . .
H40 H 0.539185 0.498200 0.683805 0.054 Uiso 1 1 calc R U . . .
C41 C 0.6477(2) 0.34559(11) 0.5864(2) 0.0625(10) Uani 1 1 d . . . . .
H41A H 0.635998 0.337385 0.533471 0.094 Uiso 1 1 calc R U . . .
H41B H 0.615285 0.326725 0.607546 0.094 Uiso 1 1 calc R U . . .
H41C H 0.706977 0.341577 0.615583 0.094 Uiso 1 1 calc R U . . .
C42 C 0.5357(2) 0.39542(12) 0.5494(2) 0.0654(10) Uani 1 1 d . . . . .
H42A H 0.519904 0.426773 0.543840 0.098 Uiso 1 1 calc R U . . .
H42B H 0.506227 0.380163 0.577895 0.098 Uiso 1 1 calc R U . . .
H42C H 0.521061 0.381886 0.499252 0.098 Uiso 1 1 calc R U . . .
C43 C 0.7504(2) 0.41415(10) 0.70316(18) 0.0500(8) Uani 1 1 d . . . . .
C44 C 0.7546(2) 0.45208(13) 0.8235(2) 0.0672(10) Uani 1 1 d . . . . .
H44A H 0.697001 0.442451 0.811009 0.101 Uiso 1 1 calc R U . . .
H44B H 0.762170 0.481324 0.847516 0.101 Uiso 1 1 calc R U . . .
H44C H 0.792003 0.430760 0.858337 0.101 Uiso 1 1 calc R U . . .
C46 C 0.78230(19) 0.42047(10) 0.64027(18) 0.0485(8) Uani 1 1 d . . . . .
H46 H 0.759450 0.444135 0.605986 0.058 Uiso 1 1 calc R U . . .
C47 C 0.7911(2) 0.37373(11) 0.74685(19) 0.0556(9) Uani 1 1 d . . . . .
H47 H 0.773848 0.364010 0.786546 0.067 Uiso 1 1 calc R U . . .
C48 C 0.8620(2) 0.46635(13) 0.7745(2) 0.0777(12) Uani 1 1 d . . . . .
H48A H 0.873624 0.472611 0.728494 0.116 Uiso 1 1 calc R U . . .
H48B H 0.896554 0.441546 0.801703 0.116 Uiso 1 1 calc R U . . .
H48C H 0.874559 0.492639 0.807060 0.116 Uiso 1 1 calc R U . . .
C49 C 0.8395(2) 0.39596(10) 0.62841(18) 0.0471(8) Uani 1 1 d . . . . .
H49 H 0.856695 0.403682 0.587687 0.057 Uiso 1 1 calc R U . . .
C50 C 0.8501(2) 0.35059(11) 0.7335(2) 0.0564(9) Uani 1 1 d . . . . .
H50 H 0.875617 0.327088 0.767275 0.068 Uiso 1 1 calc R U . . .
C51 C 0.97431(18) 0.37486(9) 0.55106(17) 0.0396(7) Uani 1 1 d . . . . .
C52 C 0.9206(2) 0.36916(11) 0.4770(2) 0.0596(10) Uani 1 1 d . . . . .
C53 C 0.9205(3) 0.40159(14) 0.4249(2) 0.0714(12) Uani 1 1 d . . . . .
H53 H 0.883737 0.398703 0.373822 0.086 Uiso 1 1 calc R U . . .
C54 C 0.9717(3) 0.43741(14) 0.4451(2) 0.0728(11) Uani 1 1 d . . . . .
H54 H 0.970778 0.459010 0.408348 0.087 Uiso 1 1 calc R U . . .
C55 C 1.0248(2) 0.44224(12) 0.5190(2) 0.0679(11) Uani 1 1 d . . . . .
H55 H 1.060538 0.467253 0.532963 0.081 Uiso 1 1 calc R U . . .
C56 C 1.02686(19) 0.41075(10) 0.57383(17) 0.0456(8) Uani 1 1 d . . . . .
C58 C 1.0511(3) 0.44369(14) 0.7011(2) 0.0805(12) Uani 1 1 d . . . . .
H58A H 1.040415 0.473632 0.679722 0.121 Uiso 1 1 calc R U . . .
H58B H 1.090712 0.445186 0.753341 0.121 Uiso 1 1 calc R U . . .
H58C H 0.999079 0.430522 0.700493 0.121 Uiso 1 1 calc R U . . .
C59 C 1.1703(2) 0.43391(14) 0.6605(2) 0.0857(13) Uani 1 1 d . . . . .
H59A H 1.191600 0.416554 0.627674 0.129 Uiso 1 1 calc R U . . .
H59B H 1.209036 0.431845 0.712978 0.129 Uiso 1 1 calc R U . . .
H59C H 1.164451 0.464965 0.644292 0.129 Uiso 1 1 calc R U . . .
C60 C 0.8628(3) 0.32927(12) 0.4527(3) 0.0999(17) Uani 1 1 d . . . . .
H60 H 0.876805 0.308467 0.496672 0.120 Uiso 1 1 calc R U . . .
C61 C 0.7721(3) 0.34270(13) 0.4310(3) 0.0941(15) Uani 1 1 d . . . . .
H61A H 0.758122 0.365024 0.390721 0.141 Uiso 1 1 calc R U . . .
H61B H 0.763213 0.355078 0.475308 0.141 Uiso 1 1 calc R U . . .
H61C H 0.736606 0.316636 0.412920 0.141 Uiso 1 1 calc R U . . .
C62 C 0.8757(3) 0.30482(19) 0.3873(4) 0.183(4) Uani 1 1 d . . . . .
H62A H 0.836879 0.279900 0.371603 0.275 Uiso 1 1 calc R U . . .
H62B H 0.932749 0.293702 0.403776 0.275 Uiso 1 1 calc R U . . .
H62C H 0.865753 0.325167 0.344616 0.275 Uiso 1 1 calc R U . . .
C63 C 0.9619(2) 0.26485(11) 0.7575(2) 0.0620(10) Uani 1 1 d . . . . .
C64 C 1.0213(3) 0.26765(12) 0.8319(2) 0.0700(11) Uani 1 1 d . . . . .
C65 C 1.0078(3) 0.24139(15) 0.8871(3) 0.0878(14) Uani 1 1 d . . . . .
H65 H 1.045735 0.242604 0.937935 0.105 Uiso 1 1 calc R U . . .
C66 C 0.9409(4) 0.21415(16) 0.8687(4) 0.1014(17) Uani 1 1 d . . . . .
H66 H 0.934282 0.195805 0.906903 0.122 Uiso 1 1 calc R U . . .
C67 C 0.8825(3) 0.21223(13) 0.7965(4) 0.0911(15) Uani 1 1 d . . . . .
H67 H 0.835431 0.193497 0.785747 0.109 Uiso 1 1 calc R U . . .
C69 C 0.8301(2) 0.23713(12) 0.6588(3) 0.0811(13) Uani 1 1 d . . . . .
H69 H 0.832449 0.266863 0.636347 0.097 Uiso 1 1 calc R U . . .
C70 C 0.8542(3) 0.20397(16) 0.6106(3) 0.1137(18) Uani 1 1 d . . . . .
H70A H 0.819929 0.208570 0.557168 0.171 Uiso 1 1 calc R U . . .
H70B H 0.845568 0.173870 0.625678 0.171 Uiso 1 1 calc R U . . .
H70C H 0.912822 0.207960 0.617616 0.171 Uiso 1 1 calc R U . . .
C71 C 0.7398(3) 0.23075(16) 0.6522(3) 0.1165(19) Uani 1 1 d . . . . .
H71A H 0.703308 0.232899 0.598965 0.175 Uiso 1 1 calc R U . . .
H71B H 0.724907 0.253746 0.681590 0.175 Uiso 1 1 calc R U . . .
H71C H 0.733471 0.201504 0.671989 0.175 Uiso 1 1 calc R U . . .
C72 C 1.0935(2) 0.29900(14) 0.8522(2) 0.0747(11) Uani 1 1 d . . . . .
H72 H 1.110673 0.300024 0.807144 0.090 Uiso 1 1 calc R U . . .
C73 C 1.1679(3) 0.2842(2) 0.9169(3) 0.130(2) Uani 1 1 d . . . . .
H73A H 1.182053 0.253789 0.907799 0.195 Uiso 1 1 calc R U . . .
H73B H 1.156018 0.285151 0.963668 0.195 Uiso 1 1 calc R U . . .
H73C H 1.214701 0.303821 0.921657 0.195 Uiso 1 1 calc R U . . .
C74 C 1.0664(3) 0.34610(16) 0.8623(3) 0.1194(18) Uani 1 1 d . . . . .
H74A H 1.110820 0.366950 0.864952 0.179 Uiso 1 1 calc R U . . .
H74B H 1.054788 0.347784 0.909228 0.179 Uiso 1 1 calc R U . . .
H74C H 1.016191 0.353737 0.819216 0.179 Uiso 1 1 calc R U . . .
C75 C 1.03652(19) 0.30601(10) 0.61394(18) 0.0449(8) Uani 1 1 d . . . . .
C76 C 1.0342(2) 0.27726(10) 0.6685(2) 0.0504(9) Uani 1 1 d . . . . .
C77 C 1.09502(19) 0.24235(10) 0.6765(2) 0.0496(9) Uani 1 1 d . . . . .
C78 C 1.1216(2) 0.20484(10) 0.7202(2) 0.0593(10) Uani 1 1 d . . . . .
H78 H 1.098529 0.196342 0.756751 0.071 Uiso 1 1 calc R U . . .
C79 C 1.1854(2) 0.17931(11) 0.7081(2) 0.0651(11) Uani 1 1 d . . . . .
H79 H 1.203686 0.153100 0.737184 0.078 Uiso 1 1 calc R U . . .
C80 C 1.2212(2) 0.19020(12) 0.6581(2) 0.0659(11) Uani 1 1 d . . . . .
H80 H 1.264161 0.172238 0.653166 0.079 Uiso 1 1 calc R U . . .
C81 C 1.1943(2) 0.22889(11) 0.6123(2) 0.0535(9) Uani 1 1 d . . . . .
C82 C 1.13183(19) 0.25286(10) 0.62290(19) 0.0459(8) Uani 1 1 d . . . . .
C83 C 1.2242(2) 0.24491(14) 0.5570(2) 0.0701(11) Uani 1 1 d . . . . .
H83 H 1.266942 0.229286 0.547132 0.084 Uiso 1 1 calc R U . . .
C84 C 1.1916(2) 0.28347(13) 0.5167(2) 0.0683(10) Uani 1 1 d . . . . .
H84 H 1.212618 0.293622 0.479550 0.082 Uiso 1 1 calc R U . . .
C85 C 1.1283(2) 0.30778(11) 0.52963(19) 0.0551(9) Uani 1 1 d . . . . .
H85 H 1.107413 0.334197 0.502061 0.066 Uiso 1 1 calc R U . . .
C86 C 1.09715(19) 0.29289(10) 0.58240(19) 0.0460(8) 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 0.0033 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'
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 C12 132.6(3) . . ?
C11 N1 B1 107.1(2) . . ?
C11 N1 C12 119.4(2) . . ?
N1 B1 N2 105.6(3) . . ?
N3 B1 N1 127.5(3) . . ?
N3 B1 N2 126.9(3) . . ?
C2 C1 H1 118.9 . . ?
C2 C1 C00P 122.2(3) . . ?
C00P C1 H1 118.9 . . ?
C10 N2 B1 106.8(2) . . ?
C10 N2 C24 118.8(2) . . ?
C24 N2 B1 134.2(2) . . ?
N6 B2 N7 127.9(3) . . ?
N6 B2 N8 126.2(3) . . ?
N7 B2 N8 105.8(3) . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 126.6(3) . . ?
C8 C3 C2 116.5(3) . . ?
C8 C3 C4 116.9(3) . . ?
C36 N3 B1 122.0(3) . . ?
C36 N3 C40 114.2(3) . . ?
C40 N3 B1 123.8(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C41 N4 C38 115.1(2) . . ?
C41 N4 C42 107.4(3) . . ?
C42 N4 C38 111.6(2) . . ?
C4 C5 H5 118.4 . . ?
C4 C5 C6 123.2(3) . . ?
C6 C5 H5 118.4 . . ?
C44 N5 C43 115.5(3) . . ?
C44 N5 C48 108.4(3) . . ?
C48 N5 C43 111.8(3) . . ?
C49 N6 B2 122.6(3) . . ?
C50 N6 B2 123.1(3) . . ?
C50 N6 C49 114.3(3) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 C5 117.3(3) . . ?
C7 C6 H6 121.4 . . ?
B2 N7 C51 135.2(3) . . ?
C75 N7 B2 107.2(2) . . ?
C75 N7 C51 117.6(3) . . ?
C6 C7 C8 118.7(3) . . ?
C6 C7 C11 136.8(3) . . ?
C8 C7 C11 104.5(3) . . ?
C3 C8 C7 124.3(3) . . ?
C3 C8 C9 124.1(3) . . ?
C7 C8 C9 111.6(3) . . ?
C63 N8 B2 133.5(3) . . ?
C76 N8 B2 106.8(3) . . ?
C76 N8 C63 119.7(3) . . ?
C8 C9 C10 104.3(3) . . ?
C00P C9 C8 117.6(3) . . ?
C00P C9 C10 138.1(3) . . ?
C1 C00P H00P 120.7 . . ?
C9 C00P C1 118.7(3) . . ?
C9 C00P H00P 120.7 . . ?
N2 C10 C9 140.2(3) . . ?
C11 C10 N2 109.9(3) . . ?
C11 C10 C9 109.9(3) . . ?
N1 C11 C7 139.7(3) . . ?
C10 C11 N1 110.7(3) . . ?
C10 C11 C7 109.6(3) . . ?
C13 C12 N1 117.9(3) . . ?
C17 C12 N1 119.4(3) . . ?
C17 C12 C13 122.6(3) . . ?
C12 C13 C21 121.9(3) . . ?
C14 C13 C12 117.4(3) . . ?
C14 C13 C21 120.6(3) . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.8(3) . . ?
C15 C14 H14 119.1 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C12 C17 C16 117.2(3) . . ?
C12 C17 C18 123.2(3) . . ?
C16 C17 C18 119.6(3) . . ?
C56 C019 H019 107.1 . . ?
C58 C019 H019 107.1 . . ?
C58 C019 C56 112.3(3) . . ?
C58 C019 C59 110.0(3) . . ?
C59 C019 H019 107.1 . . ?
C59 C019 C56 112.9(3) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
C17 C18 C19 110.3(3) . . ?
C17 C18 H18 108.1 . . ?
C17 C18 C20 110.4(3) . . ?
C19 C18 H18 108.1 . . ?
C19 C18 C20 111.7(3) . . ?
C20 C18 H18 108.1 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 C21 H21 107.6 . . ?
C13 C21 C22 110.2(3) . . ?
C13 C21 C23 112.4(3) . . ?
C22 C21 H21 107.6 . . ?
C22 C21 C23 111.4(3) . . ?
C23 C21 H21 107.6 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C24 N2 118.4(2) . . ?
C29 C24 N2 118.8(3) . . ?
C29 C24 C25 122.7(3) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C63 C025 C67 117.4(4) . . ?
C63 C025 C69 121.8(4) . . ?
C67 C025 C69 120.9(4) . . ?
C24 C25 C33 121.9(3) . . ?
C26 C25 C24 117.0(3) . . ?
C26 C25 C33 121.1(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.7(3) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.7 . . ?
C27 C28 C29 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C28 117.9(3) . . ?
C24 C29 C30 121.9(3) . . ?
C28 C29 C30 120.1(3) . . ?
C29 C30 H30 107.6 . . ?
C29 C30 C32 113.7(3) . . ?
C31 C30 C29 110.6(3) . . ?
C31 C30 H30 107.6 . . ?
C31 C30 C32 109.6(3) . . ?
C32 C30 H30 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C25 C33 H33 107.3 . . ?
C25 C33 C35 110.8(3) . . ?
C34 C33 C25 114.2(3) . . ?
C34 C33 H33 107.3 . . ?
C34 C33 C35 109.6(3) . . ?
C35 C33 H33 107.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 H36 117.9 . . ?
C37 C36 N3 124.2(3) . . ?
C37 C36 H36 117.9 . . ?
C36 C37 H37 117.6 . . ?
C36 C37 C38 124.8(3) . . ?
C38 C37 H37 117.6 . . ?
N4 C38 C43 107.5(2) . . ?
C37 C38 N4 110.8(3) . . ?
C37 C38 C39 107.6(3) . . ?
C37 C38 C43 113.9(3) . . ?
C39 C38 N4 107.5(2) . . ?
C39 C38 C43 109.4(3) . . ?
C38 C39 H39 117.7 . . ?
C40 C39 C38 124.5(3) . . ?
C40 C39 H39 117.7 . . ?
N3 C40 H40 117.8 . . ?
C39 C40 N3 124.5(3) . . ?
C39 C40 H40 117.8 . . ?
N4 C41 H41A 109.5 . . ?
N4 C41 H41B 109.5 . . ?
N4 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 C38 107.5(2) . . ?
C46 C43 N5 108.2(3) . . ?
C46 C43 C38 110.2(3) . . ?
C47 C43 N5 110.2(3) . . ?
C47 C43 C38 112.7(3) . . ?
C47 C43 C46 107.9(3) . . ?
N5 C44 H44A 109.5 . . ?
N5 C44 H44B 109.5 . . ?
N5 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C46 H46 117.3 . . ?
C49 C46 C43 125.4(3) . . ?
C49 C46 H46 117.3 . . ?
C43 C47 H47 117.9 . . ?
C50 C47 C43 124.2(3) . . ?
C50 C47 H47 117.9 . . ?
N5 C48 H48A 109.5 . . ?
N5 C48 H48B 109.5 . . ?
N5 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 C49 H49 118.3 . . ?
C46 C49 N6 123.4(3) . . ?
C46 C49 H49 118.3 . . ?
N6 C50 H50 117.7 . . ?
C47 C50 N6 124.5(3) . . ?
C47 C50 H50 117.7 . . ?
C52 C51 N7 118.7(3) . . ?
C56 C51 N7 118.6(3) . . ?
C56 C51 C52 122.6(3) . . ?
C51 C52 C53 117.4(3) . . ?
C51 C52 C60 122.0(3) . . ?
C53 C52 C60 120.6(3) . . ?
C52 C53 H53 119.2 . . ?
C54 C53 C52 121.7(3) . . ?
C54 C53 H53 119.2 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.8(3) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.7(3) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C019 121.8(3) . . ?
C51 C56 C55 117.7(3) . . ?
C55 C56 C019 120.5(3) . . ?
C019 C58 H58A 109.5 . . ?
C019 C58 H58B 109.5 . . ?
C019 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C019 C59 H59A 109.5 . . ?
C019 C59 H59B 109.5 . . ?
C019 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C52 C60 H60 108.0 . . ?
C52 C60 C62 110.8(5) . . ?
C61 C60 C52 111.7(3) . . ?
C61 C60 H60 108.0 . . ?
C61 C60 C62 110.3(3) . . ?
C62 C60 H60 108.0 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C62 H62A 109.5 . . ?
C60 C62 H62B 109.5 . . ?
C60 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C025 C63 N8 118.9(4) . . ?
C025 C63 C64 123.3(4) . . ?
C64 C63 N8 117.8(3) . . ?
C63 C64 C72 122.0(3) . . ?
C65 C64 C63 117.0(4) . . ?
C65 C64 C72 121.0(4) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 C64 120.6(5) . . ?
C66 C65 H65 119.7 . . ?
C65 C66 H66 118.9 . . ?
C65 C66 C67 122.1(4) . . ?
C67 C66 H66 118.9 . . ?
C025 C67 H67 120.2 . . ?
C66 C67 C025 119.6(4) . . ?
C66 C67 H67 120.2 . . ?
C025 C69 H69 106.0 . . ?
C025 C69 C70 111.4(3) . . ?
C025 C69 C71 115.5(4) . . ?
C70 C69 H69 106.0 . . ?
C70 C69 C71 111.3(4) . . ?
C71 C69 H69 106.0 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C64 C72 H72 106.0 . . ?
C64 C72 C74 110.7(3) . . ?
C73 C72 C64 114.4(4) . . ?
C73 C72 H72 106.0 . . ?
C73 C72 C74 112.9(4) . . ?
C74 C72 H72 106.0 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C72 C74 H74A 109.5 . . ?
C72 C74 H74B 109.5 . . ?
C72 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N7 C75 C86 138.7(3) . . ?
C76 C75 N7 109.9(3) . . ?
C76 C75 C86 111.4(3) . . ?
N8 C76 C77 140.8(3) . . ?
C75 C76 N8 110.3(3) . . ?
C75 C76 C77 108.8(3) . . ?
C78 C77 C76 136.7(4) . . ?
C78 C77 C82 118.4(3) . . ?
C82 C77 C76 104.9(3) . . ?
C77 C78 H78 121.4 . . ?
C77 C78 C79 117.1(4) . . ?
C79 C78 H78 121.4 . . ?
C78 C79 H79 118.0 . . ?
C80 C79 C78 123.9(3) . . ?
C80 C79 H79 118.0 . . ?
C79 C80 H80 120.2 . . ?
C79 C80 C81 119.7(4) . . ?
C81 C80 H80 120.2 . . ?
C82 C81 C80 116.3(4) . . ?
C82 C81 C83 116.5(3) . . ?
C83 C81 C80 127.2(4) . . ?
C77 C82 C86 111.2(3) . . ?
C81 C82 C77 124.6(3) . . ?
C81 C82 C86 124.2(3) . . ?
C81 C83 H83 119.7 . . ?
C84 C83 C81 120.6(3) . . ?
C84 C83 H83 119.7 . . ?
C83 C84 H84 119.2 . . ?
C83 C84 C85 121.6(4) . . ?
C85 C84 H84 119.2 . . ?
C84 C85 H85 120.3 . . ?
C86 C85 C84 119.3(3) . . ?
C86 C85 H85 120.3 . . ?
C82 C86 C75 103.6(3) . . ?
C85 C86 C75 138.6(3) . . ?
C85 C86 C82 117.8(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
N1 B1 1.456(4) . ?
N1 C11 1.380(4) . ?
N1 C12 1.456(4) . ?
B1 N2 1.459(4) . ?
B1 N3 1.429(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.365(5) . ?
C1 C00P 1.406(4) . ?
N2 C10 1.395(4) . ?
N2 C24 1.454(3) . ?
B2 N6 1.434(4) . ?
B2 N7 1.445(5) . ?
B2 N8 1.466(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.416(5) . ?
C3 C4 1.420(4) . ?
C3 C8 1.366(4) . ?
N3 C36 1.393(4) . ?
N3 C40 1.418(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(5) . ?
N4 C38 1.520(4) . ?
N4 C41 1.451(4) . ?
N4 C42 1.464(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.423(4) . ?
N5 C43 1.514(4) . ?
N5 C44 1.473(4) . ?
N5 C48 1.480(4) . ?
N6 C49 1.425(4) . ?
N6 C50 1.394(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.383(4) . ?
N7 C51 1.452(4) . ?
N7 C75 1.405(4) . ?
C7 C8 1.412(4) . ?
C7 C11 1.468(4) . ?
C8 C9 1.429(4) . ?
N8 C63 1.450(4) . ?
N8 C76 1.396(4) . ?
C9 C00P 1.389(4) . ?
C9 C10 1.458(4) . ?
C00P H00P 0.9500 . ?
C10 C11 1.360(4) . ?
C12 C13 1.409(4) . ?
C12 C17 1.383(4) . ?
C13 C14 1.378(4) . ?
C13 C21 1.514(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.369(4) . ?
C15 C16 1.384(4) . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.408(4) . ?
C17 C18 1.514(4) . ?
C019 H019 1.0000 . ?
C019 C56 1.517(4) . ?
C019 C58 1.491(5) . ?
C019 C59 1.515(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C18 1.525(5) . ?
C18 H18 1.0000 . ?
C18 C20 1.532(5) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 1.0000 . ?
C21 C22 1.528(5) . ?
C21 C23 1.527(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C25 1.400(4) . ?
C24 C29 1.384(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C025 C63 1.369(5) . ?
C025 C67 1.422(6) . ?
C025 C69 1.505(6) . ?
C25 C26 1.388(4) . ?
C25 C33 1.522(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.369(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(4) . ?
C29 C30 1.518(4) . ?
C30 H30 1.0000 . ?
C30 C31 1.502(5) . ?
C30 C32 1.519(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C34 1.516(5) . ?
C33 C35 1.533(4) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.327(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.496(4) . ?
C38 C39 1.515(4) . ?
C38 C43 1.607(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.305(4) . ?
C40 H40 0.9500 . ?
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 C46 1.495(4) . ?
C43 C47 1.500(4) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C49 1.317(4) . ?
C47 H47 0.9500 . ?
C47 C50 1.332(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.385(4) . ?
C51 C56 1.379(4) . ?
C52 C53 1.389(5) . ?
C52 C60 1.526(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.362(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.376(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.398(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60 1.0000 . ?
C60 C61 1.524(6) . ?
C60 C62 1.525(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.416(5) . ?
C64 C65 1.396(5) . ?
C64 C72 1.501(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.357(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.377(7) . ?
C67 H67 0.9500 . ?
C69 H69 1.0000 . ?
C69 C70 1.511(6) . ?
C69 C71 1.532(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72 1.0000 . ?
C72 C73 1.489(5) . ?
C72 C74 1.530(6) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.360(4) . ?
C75 C86 1.436(4) . ?
C76 C77 1.457(4) . ?
C77 C78 1.379(4) . ?
C77 C82 1.415(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.430(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.347(5) . ?
C80 H80 0.9500 . ?
C80 C81 1.428(5) . ?
C81 C82 1.373(4) . ?
C81 C83 1.410(5) . ?
C82 C86 1.441(4) . ?
C83 H83 0.9500 . ?
C83 C84 1.395(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.412(5) . ?
C85 H85 0.9500 . ?
C85 C86 1.370(4) . ?
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
N1 B1 N2 C10 0.6(3) . . . . ?
N1 B1 N2 C24 -174.6(3) . . . . ?
N1 B1 N3 C36 -167.8(3) . . . . ?
N1 B1 N3 C40 11.2(5) . . . . ?
N1 C12 C13 C14 179.6(3) . . . . ?
N1 C12 C13 C21 2.8(4) . . . . ?
N1 C12 C17 C16 -179.5(3) . . . . ?
N1 C12 C17 C18 -0.4(5) . . . . ?
B1 N1 C11 C7 -176.6(3) . . . . ?
B1 N1 C11 C10 0.4(3) . . . . ?
B1 N1 C12 C13 -88.4(4) . . . . ?
B1 N1 C12 C17 93.8(4) . . . . ?
B1 N2 C10 C9 178.5(3) . . . . ?
B1 N2 C10 C11 -0.4(3) . . . . ?
B1 N2 C24 C25 70.1(4) . . . . ?
B1 N2 C24 C29 -111.7(4) . . . . ?
B1 N3 C36 C37 -179.4(3) . . . . ?
B1 N3 C40 C39 -178.9(3) . . . . ?
C1 C2 C3 C4 178.8(3) . . . . ?
C1 C2 C3 C8 0.4(5) . . . . ?
N2 B1 N3 C36 10.1(5) . . . . ?
N2 B1 N3 C40 -171.0(3) . . . . ?
N2 C10 C11 N1 0.0(3) . . . . ?
N2 C10 C11 C7 177.9(2) . . . . ?
N2 C24 C25 C26 174.9(3) . . . . ?
N2 C24 C25 C33 -5.7(4) . . . . ?
N2 C24 C29 C28 -174.7(3) . . . . ?
N2 C24 C29 C30 8.6(4) . . . . ?
B2 N6 C49 C46 179.9(3) . . . . ?
B2 N6 C50 C47 -178.3(3) . . . . ?
B2 N7 C51 C52 -93.3(4) . . . . ?
B2 N7 C51 C56 90.4(4) . . . . ?
B2 N7 C75 C76 0.3(3) . . . . ?
B2 N7 C75 C86 -178.6(4) . . . . ?
B2 N8 C63 C025 76.0(5) . . . . ?
B2 N8 C63 C64 -104.5(4) . . . . ?
B2 N8 C76 C75 0.0(4) . . . . ?
B2 N8 C76 C77 178.4(4) . . . . ?
C2 C1 C00P C9 1.4(5) . . . . ?
C2 C3 C4 C5 -178.9(3) . . . . ?
C2 C3 C8 C7 -179.9(3) . . . . ?
C2 C3 C8 C9 0.1(4) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C3 C8 C9 C00P 0.2(4) . . . . ?
C3 C8 C9 C10 179.2(3) . . . . ?
N3 B1 N2 C10 -177.7(3) . . . . ?
N3 B1 N2 C24 7.2(5) . . . . ?
N3 C36 C37 C38 -4.3(5) . . . . ?
C4 C3 C8 C7 1.5(4) . . . . ?
C4 C3 C8 C9 -178.5(3) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
N4 C38 C39 C40 116.5(3) . . . . ?
N4 C38 C43 N5 146.2(2) . . . . ?
N4 C38 C43 C46 28.5(3) . . . . ?
N4 C38 C43 C47 -92.2(3) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C5 C6 C7 C11 178.2(3) . . . . ?
N5 C43 C46 C49 115.9(3) . . . . ?
N5 C43 C47 C50 -113.1(4) . . . . ?
N6 B2 N7 C51 1.0(6) . . . . ?
N6 B2 N7 C75 178.9(3) . . . . ?
N6 B2 N8 C63 2.3(6) . . . . ?
N6 B2 N8 C76 -179.1(3) . . . . ?
C6 C7 C8 C3 -1.4(4) . . . . ?
C6 C7 C8 C9 178.7(2) . . . . ?
C6 C7 C11 N1 -0.4(6) . . . . ?
C6 C7 C11 C10 -177.4(3) . . . . ?
N7 B2 N6 C49 6.3(5) . . . . ?
N7 B2 N6 C50 -171.4(3) . . . . ?
N7 B2 N8 C63 -178.5(3) . . . . ?
N7 B2 N8 C76 0.2(3) . . . . ?
N7 C51 C52 C53 -176.7(3) . . . . ?
N7 C51 C52 C60 3.9(5) . . . . ?
N7 C51 C56 C019 -2.6(5) . . . . ?
N7 C51 C56 C55 176.1(3) . . . . ?
N7 C75 C76 N8 -0.2(4) . . . . ?
N7 C75 C76 C77 -179.2(2) . . . . ?
N7 C75 C86 C82 179.1(3) . . . . ?
N7 C75 C86 C85 0.5(7) . . . . ?
C7 C8 C9 C00P -179.8(3) . . . . ?
C7 C8 C9 C10 -0.8(3) . . . . ?
C8 C3 C4 C5 -0.5(4) . . . . ?
C8 C7 C11 N1 177.7(3) . . . . ?
C8 C7 C11 C10 0.7(3) . . . . ?
C8 C9 C00P C1 -0.9(4) . . . . ?
C8 C9 C10 N2 -177.5(3) . . . . ?
C8 C9 C10 C11 1.3(3) . . . . ?
N8 B2 N6 C49 -174.7(3) . . . . ?
N8 B2 N6 C50 7.6(5) . . . . ?
N8 B2 N7 C51 -178.2(3) . . . . ?
N8 B2 N7 C75 -0.3(3) . . . . ?
N8 C63 C64 C65 -178.7(3) . . . . ?
N8 C63 C64 C72 4.4(5) . . . . ?
N8 C76 C77 C78 1.8(7) . . . . ?
N8 C76 C77 C82 -178.8(4) . . . . ?
C9 C10 C11 N1 -179.2(2) . . . . ?
C9 C10 C11 C7 -1.3(3) . . . . ?
C00P C1 C2 C3 -1.1(5) . . . . ?
C00P C9 C10 N2 1.2(6) . . . . ?
C00P C9 C10 C11 180.0(3) . . . . ?
C10 N2 C24 C25 -104.6(3) . . . . ?
C10 N2 C24 C29 73.6(3) . . . . ?
C10 C9 C00P C1 -179.5(3) . . . . ?
C11 N1 B1 N2 -0.6(3) . . . . ?
C11 N1 B1 N3 177.6(3) . . . . ?
C11 N1 C12 C13 78.7(3) . . . . ?
C11 N1 C12 C17 -99.2(3) . . . . ?
C11 C7 C8 C3 -180.0(3) . . . . ?
C11 C7 C8 C9 0.1(3) . . . . ?
C12 N1 B1 N2 167.6(3) . . . . ?
C12 N1 B1 N3 -14.2(5) . . . . ?
C12 N1 C11 C7 13.3(5) . . . . ?
C12 N1 C11 C10 -169.7(2) . . . . ?
C12 C13 C14 C15 1.6(5) . . . . ?
C12 C13 C21 C22 103.9(3) . . . . ?
C12 C13 C21 C23 -131.3(3) . . . . ?
C12 C17 C18 C19 -117.4(3) . . . . ?
C12 C17 C18 C20 118.6(3) . . . . ?
C13 C12 C17 C16 2.7(5) . . . . ?
C13 C12 C17 C18 -178.2(3) . . . . ?
C15 C16 C17 C12 -1.9(5) . . . . ?
C15 C16 C17 C18 178.9(3) . . . . ?
C14 C13 C21 C22 -72.8(4) . . . . ?
C14 C13 C21 C23 52.0(4) . . . . ?
C14 C15 C16 C17 1.1(5) . . . . ?
C16 C15 C14 C13 -0.9(5) . . . . ?
C16 C17 C18 C19 61.7(4) . . . . ?
C16 C17 C18 C20 -62.3(4) . . . . ?
C17 C12 C13 C14 -2.6(5) . . . . ?
C17 C12 C13 C21 -179.4(3) . . . . ?
C21 C13 C14 C15 178.4(3) . . . . ?
C24 N2 C10 C9 -5.5(5) . . . . ?
C24 N2 C10 C11 175.7(2) . . . . ?
C24 C25 C26 C27 0.1(5) . . . . ?
C24 C25 C33 C34 -152.1(3) . . . . ?
C24 C25 C33 C35 83.6(4) . . . . ?
C24 C29 C30 C31 93.0(4) . . . . ?
C24 C29 C30 C32 -143.1(3) . . . . ?
C025 C63 C64 C65 0.8(5) . . . . ?
C025 C63 C64 C72 -176.1(3) . . . . ?
C25 C24 C29 C28 3.4(5) . . . . ?
C25 C24 C29 C30 -173.2(3) . . . . ?
C25 C26 C27 C28 2.8(5) . . . . ?
C26 C25 C33 C34 27.2(4) . . . . ?
C26 C25 C33 C35 -97.1(3) . . . . ?
C26 C27 C28 C29 -2.7(5) . . . . ?
C27 C28 C29 C24 -0.4(5) . . . . ?
C27 C28 C29 C30 176.3(3) . . . . ?
C28 C29 C30 C31 -83.5(4) . . . . ?
C28 C29 C30 C32 40.3(5) . . . . ?
C29 C24 C25 C26 -3.3(5) . . . . ?
C29 C24 C25 C33 176.1(3) . . . . ?
C33 C25 C26 C27 -179.3(3) . . . . ?
C36 N3 C40 C39 0.2(4) . . . . ?
C36 C37 C38 N4 -112.7(3) . . . . ?
C36 C37 C38 C39 4.5(4) . . . . ?
C36 C37 C38 C43 125.9(3) . . . . ?
C37 C38 C39 C40 -2.9(4) . . . . ?
C37 C38 C43 N5 -90.6(3) . . . . ?
C37 C38 C43 C46 151.7(3) . . . . ?
C37 C38 C43 C47 31.0(4) . . . . ?
C38 C39 C40 N3 0.8(5) . . . . ?
C38 C43 C46 C49 -126.8(3) . . . . ?
C38 C43 C47 C50 126.8(4) . . . . ?
C39 C38 C43 N5 29.8(3) . . . . ?
C39 C38 C43 C46 -87.9(3) . . . . ?
C39 C38 C43 C47 151.4(3) . . . . ?
C40 N3 C36 C37 1.5(4) . . . . ?
C41 N4 C38 C37 -56.2(3) . . . . ?
C41 N4 C38 C39 -173.5(3) . . . . ?
C41 N4 C38 C43 68.8(3) . . . . ?
C42 N4 C38 C37 66.5(3) . . . . ?
C42 N4 C38 C39 -50.9(3) . . . . ?
C42 N4 C38 C43 -168.5(3) . . . . ?
C43 C38 C39 C40 -127.0(3) . . . . ?
C43 C46 C49 N6 2.4(5) . . . . ?
C43 C47 C50 N6 -5.6(6) . . . . ?
C44 N5 C43 C38 67.3(3) . . . . ?
C44 N5 C43 C46 -173.7(3) . . . . ?
C44 N5 C43 C47 -55.9(4) . . . . ?
C46 C43 C47 C50 4.8(5) . . . . ?
C47 C43 C46 C49 -3.3(4) . . . . ?
C48 N5 C43 C38 -168.1(3) . . . . ?
C48 N5 C43 C46 -49.0(3) . . . . ?
C48 N5 C43 C47 68.7(4) . . . . ?
C49 N6 C50 C47 3.8(5) . . . . ?
C50 N6 C49 C46 -2.2(4) . . . . ?
C51 N7 C75 C76 178.7(3) . . . . ?
C51 N7 C75 C86 -0.2(5) . . . . ?
C51 C52 C53 C54 0.8(6) . . . . ?
C51 C52 C60 C61 111.8(4) . . . . ?
C51 C52 C60 C62 -124.8(4) . . . . ?
C52 C51 C56 C019 -178.8(3) . . . . ?
C52 C51 C56 C55 0.0(5) . . . . ?
C52 C53 C54 C55 -0.5(6) . . . . ?
C53 C52 C60 C61 -67.6(5) . . . . ?
C53 C52 C60 C62 55.7(5) . . . . ?
C53 C54 C55 C56 -0.1(6) . . . . ?
C54 C55 C56 C019 179.1(3) . . . . ?
C54 C55 C56 C51 0.3(5) . . . . ?
C56 C51 C52 C53 -0.5(5) . . . . ?
C56 C51 C52 C60 -179.9(3) . . . . ?
C58 C019 C56 C51 -94.6(4) . . . . ?
C58 C019 C56 C55 86.7(4) . . . . ?
C59 C019 C56 C51 140.4(3) . . . . ?
C59 C019 C56 C55 -38.3(4) . . . . ?
C60 C52 C53 C54 -179.8(4) . . . . ?
C63 N8 C76 C75 178.9(3) . . . . ?
C63 N8 C76 C77 -2.7(6) . . . . ?
C63 C025 C67 C66 -0.1(6) . . . . ?
C63 C025 C69 C70 86.4(5) . . . . ?
C63 C025 C69 C71 -145.4(4) . . . . ?
C63 C64 C65 C66 1.0(6) . . . . ?
C63 C64 C72 C73 -152.2(4) . . . . ?
C63 C64 C72 C74 78.9(5) . . . . ?
C64 C65 C66 C67 -2.3(7) . . . . ?
C65 C64 C72 C73 31.0(6) . . . . ?
C65 C64 C72 C74 -97.9(4) . . . . ?
C65 C66 C67 C025 1.9(7) . . . . ?
C67 C025 C63 N8 178.3(3) . . . . ?
C67 C025 C63 C64 -1.2(5) . . . . ?
C67 C025 C69 C70 -93.8(5) . . . . ?
C67 C025 C69 C71 34.4(5) . . . . ?
C69 C025 C63 N8 -1.9(5) . . . . ?
C69 C025 C63 C64 178.6(3) . . . . ?
C69 C025 C67 C66 -180.0(4) . . . . ?
C72 C64 C65 C66 177.9(4) . . . . ?
C75 N7 C51 C52 88.9(3) . . . . ?
C75 N7 C51 C56 -87.4(3) . . . . ?
C75 C76 C77 C78 -179.8(4) . . . . ?
C75 C76 C77 C82 -0.3(3) . . . . ?
C76 N8 C63 C025 -102.5(4) . . . . ?
C76 N8 C63 C64 77.0(4) . . . . ?
C76 C75 C86 C82 0.3(3) . . . . ?
C76 C75 C86 C85 -178.4(4) . . . . ?
C76 C77 C78 C79 179.8(3) . . . . ?
C76 C77 C82 C81 178.6(3) . . . . ?
C76 C77 C82 C86 0.5(3) . . . . ?
C77 C78 C79 C80 1.1(5) . . . . ?
C77 C82 C86 C75 -0.5(3) . . . . ?
C77 C82 C86 C85 178.5(3) . . . . ?
C78 C77 C82 C81 -1.8(5) . . . . ?
C78 C77 C82 C86 -179.9(3) . . . . ?
C78 C79 C80 C81 -1.2(5) . . . . ?
C79 C80 C81 C82 -0.2(5) . . . . ?
C79 C80 C81 C83 -179.5(3) . . . . ?
C80 C81 C82 C77 1.7(5) . . . . ?
C80 C81 C82 C86 179.5(3) . . . . ?
C80 C81 C83 C84 -179.9(3) . . . . ?
C81 C82 C86 C75 -178.6(3) . . . . ?
C81 C82 C86 C85 0.4(4) . . . . ?
C81 C83 C84 C85 0.2(6) . . . . ?
C82 C77 C78 C79 0.4(4) . . . . ?
C82 C81 C83 C84 0.8(5) . . . . ?
C83 C81 C82 C77 -178.9(3) . . . . ?
C83 C81 C82 C86 -1.1(5) . . . . ?
C83 C84 C85 C86 -0.9(5) . . . . ?
C84 C85 C86 C75 179.1(3) . . . . ?
C84 C85 C86 C82 0.6(4) . . . . ?
C86 C75 C76 N8 179.0(3) . . . . ?
C86 C75 C76 C77 0.0(4) . . . . ?
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 -0.177 -0.434 -0.177 2820.4 443.6 ?
