#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/08/4310841.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_4310841
loop_
_publ_author_name
'T. Chivers'
'C. Fedorchuk'
'M. Parvez'
_publ_section_title
;
 Synthetic and Structural Investigations of Monomeric Dilithium
 Boraamidinates and Bidentate NBNCN Ligands with Bulky N-Bonded Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2643
_journal_page_last               2653
_journal_paper_doi               10.1021/ic0352755
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C62 H87 B2 N4 O0.5'
_chemical_formula_weight         917.98
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.634(6)
_cell_angle_beta                 88.134(6)
_cell_angle_gamma                82.276(9)
_cell_formula_units_Z            2
_cell_length_a                   11.092(2)
_cell_length_b                   15.078(2)
_cell_length_c                   19.185(3)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.00
_cell_volume                     2939.7(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics
'Cameron (WinGX v1.64-04), Ortep (SHELXTL-NT v5.1, Bruker)'
_computing_publication_material  'WinGX v1.64-05 (L.J. Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Kappa CCD (Nonius, FR540C)'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19623
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.9964
_exptl_absorpt_correction_T_min  0.9882
_exptl_absorpt_correction_type   'multi-scan method'
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         10278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0840P)²+0.8300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                6524
_reflns_number_total             10278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0352755si20040218_033734_1.cif
_cod_data_source_block           6a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C62 H87 B2 N4 O0.50'
_cod_database_code               4310841
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.67438(15) 0.29546(13) 0.35605(11) 0.0396(5) Uani 1 1 d . . .
H1 H 0.7089 0.3468 0.3508 0.048 Uiso 1 1 calc R . .
N2 N 0.48782(15) 0.22396(13) 0.36307(10) 0.0379(5) Uani 1 1 d . . .
H2 H 0.5357 0.1745 0.3593 0.045 Uiso 1 1 calc R . .
N3 N 0.64914(15) 0.64105(13) 0.21816(10) 0.0351(4) Uani 1 1 d . . .
H3 H 0.6086 0.6034 0.2554 0.042 Uiso 1 1 calc R . .
N4 N 0.84292(15) 0.69572(13) 0.16872(10) 0.0361(4) Uani 1 1 d . . .
H4 H 0.8002 0.7305 0.1272 0.043 Uiso 1 1 calc R . .
C1 C 0.75255(18) 0.20900(16) 0.36046(14) 0.0378(6) Uani 1 1 d . . .
C2 C 0.78195(18) 0.13600(16) 0.43187(14) 0.0385(6) Uani 1 1 d . . .
C3 C 0.8571(2) 0.05211(17) 0.43526(16) 0.0460(6) Uani 1 1 d . . .
H3A H 0.8785 0.0019 0.4828 0.055 Uiso 1 1 calc R . .
C4 C 0.9003(2) 0.04157(19) 0.37054(17) 0.0521(7) Uani 1 1 d . . .
H4A H 0.9516 -0.0157 0.3738 0.063 Uiso 1 1 calc R . .
C5 C 0.8700(2) 0.11300(19) 0.30117(16) 0.0520(7) Uani 1 1 d . . .
H5 H 0.9006 0.1043 0.2570 0.062 Uiso 1 1 calc R . .
C6 C 0.79494(19) 0.19811(18) 0.29434(14) 0.0432(6) Uani 1 1 d . . .
C7 C 0.7380(2) 0.14879(17) 0.50340(14) 0.0442(6) Uani 1 1 d . . .
H7 H 0.6553 0.1874 0.4921 0.053 Uiso 1 1 calc R . .
C8 C 0.8210(3) 0.2075(2) 0.52553(19) 0.0731(9) Uani 1 1 d . . .
H8A H 0.7916 0.2154 0.5718 0.110 Uiso 1 1 calc R . .
H8B H 0.8204 0.2712 0.4848 0.110 Uiso 1 1 calc R . .
H8C H 0.9041 0.1733 0.5341 0.110 Uiso 1 1 calc R . .
C9 C 0.7261(3) 0.0555(2) 0.56963(17) 0.0755(9) Uani 1 1 d . . .
H9A H 0.6973 0.0701 0.6134 0.113 Uiso 1 1 calc R . .
H9B H 0.8055 0.0152 0.5818 0.113 Uiso 1 1 calc R . .
H9C H 0.6677 0.0206 0.5566 0.113 Uiso 1 1 calc R . .
C10 C 0.7640(2) 0.2770(2) 0.21755(15) 0.0550(7) Uani 1 1 d . . .
H10 H 0.6914 0.3204 0.2234 0.066 Uiso 1 1 calc R . .
C11 C 0.8685(3) 0.3381(2) 0.19090(18) 0.0787(9) Uani 1 1 d . . .
H11A H 0.8471 0.3895 0.1416 0.118 Uiso 1 1 calc R . .
H11B H 0.9424 0.2969 0.1867 0.118 Uiso 1 1 calc R . .
H11C H 0.8830 0.3669 0.2273 0.118 Uiso 1 1 calc R . .
C12 C 0.7310(3) 0.2392(3) 0.15862(18) 0.0827(10) Uani 1 1 d . . .
H12A H 0.7112 0.2936 0.1106 0.124 Uiso 1 1 calc R . .
H12B H 0.6604 0.2042 0.1752 0.124 Uiso 1 1 calc R . .
H12C H 0.8001 0.1954 0.1521 0.124 Uiso 1 1 calc R . .
C13 C 0.36099(18) 0.21384(15) 0.37191(13) 0.0374(5) Uani 1 1 d . . .
C14 C 0.30449(19) 0.20625(16) 0.43995(14) 0.0407(6) Uani 1 1 d . . .
C15 C 0.1796(2) 0.20076(17) 0.44468(15) 0.0463(6) Uani 1 1 d . . .
H15 H 0.1391 0.1975 0.4898 0.056 Uiso 1 1 calc R . .
C16 C 0.1139(2) 0.19994(17) 0.38547(16) 0.0500(7) Uani 1 1 d . . .
H16 H 0.0291 0.1958 0.3900 0.060 Uiso 1 1 calc R . .
C17 C 0.1710(2) 0.20510(17) 0.31977(15) 0.0482(6) Uani 1 1 d . . .
H17 H 0.1251 0.2036 0.2794 0.058 Uiso 1 1 calc R . .
C18 C 0.2951(2) 0.21252(16) 0.31113(14) 0.0423(6) Uani 1 1 d . . .
C19 C 0.3747(2) 0.20112(19) 0.50825(15) 0.0497(6) Uani 1 1 d . . .
H19 H 0.4597 0.2126 0.4921 0.060 Uiso 1 1 calc R . .
C20 C 0.3819(3) 0.1013(3) 0.56948(19) 0.0860(10) Uani 1 1 d . . .
H20A H 0.4283 0.0992 0.6128 0.129 Uiso 1 1 calc R . .
H20B H 0.4225 0.0536 0.5503 0.129 Uiso 1 1 calc R . .
H20C H 0.2996 0.0864 0.5851 0.129 Uiso 1 1 calc R . .
C21 C 0.3237(3) 0.2783(3) 0.5379(2) 0.0830(10) Uani 1 1 d . . .
H21A H 0.3729 0.2721 0.5815 0.125 Uiso 1 1 calc R . .
H21B H 0.2395 0.2700 0.5533 0.125 Uiso 1 1 calc R . .
H21C H 0.3258 0.3424 0.4983 0.125 Uiso 1 1 calc R . .
C22 C 0.3575(2) 0.2184(2) 0.23790(15) 0.0550(7) Uani 1 1 d . . .
H22 H 0.4271 0.2561 0.2330 0.066 Uiso 1 1 calc R . .
C23 C 0.2779(3) 0.2718(3) 0.16795(19) 0.1032(13) Uani 1 1 d . . .
H23A H 0.3242 0.2729 0.1233 0.155 Uiso 1 1 calc R . .
H23B H 0.2516 0.3383 0.1640 0.155 Uiso 1 1 calc R . .
H23C H 0.2063 0.2388 0.1713 0.155 Uiso 1 1 calc R . .
C24 C 0.4116(4) 0.1194(2) 0.2416(2) 0.0903(11) Uani 1 1 d . . .
H24A H 0.4513 0.1252 0.1940 0.135 Uiso 1 1 calc R . .
H24B H 0.3470 0.0783 0.2502 0.135 Uiso 1 1 calc R . .
H24C H 0.4717 0.0905 0.2831 0.135 Uiso 1 1 calc R . .
C25 C 0.47269(18) 0.40100(16) 0.35935(13) 0.0373(5) Uani 1 1 d . . .
C26 C 0.3615(2) 0.44172(17) 0.32051(14) 0.0456(6) Uani 1 1 d . . .
H26 H 0.3279 0.4092 0.2935 0.055 Uiso 1 1 calc R . .
C27 C 0.2991(2) 0.52768(18) 0.32010(17) 0.0567(7) Uani 1 1 d . . .
H27 H 0.2249 0.5542 0.2922 0.068 Uiso 1 1 calc R . .
C28 C 0.3448(2) 0.57449(19) 0.36023(17) 0.0585(7) Uani 1 1 d . . .
H28 H 0.3013 0.6327 0.3612 0.070 Uiso 1 1 calc R . .
C29 C 0.4540(2) 0.53675(19) 0.39918(17) 0.0584(7) Uani 1 1 d . . .
H29 H 0.4864 0.5693 0.4266 0.070 Uiso 1 1 calc R . .
C30 C 0.5166(2) 0.45133(17) 0.39828(15) 0.0476(6) Uani 1 1 d . . .
H30 H 0.5919 0.4264 0.4252 0.057 Uiso 1 1 calc R . .
C31 C 0.58211(18) 0.70486(16) 0.15117(12) 0.0362(5) Uani 1 1 d . . .
C32 C 0.54716(19) 0.80215(17) 0.14093(14) 0.0444(6) Uani 1 1 d . . .
C33 C 0.4872(2) 0.8636(2) 0.07386(16) 0.0589(7) Uani 1 1 d . . .
H33 H 0.4637 0.9299 0.0655 0.071 Uiso 1 1 calc R . .
C34 C 0.4613(2) 0.8297(2) 0.01933(16) 0.0651(8) Uani 1 1 d . . .
H34 H 0.4200 0.8726 -0.0260 0.078 Uiso 1 1 calc R . .
C35 C 0.4948(2) 0.7342(2) 0.03028(15) 0.0584(7) Uani 1 1 d . . .
H35 H 0.4756 0.7118 -0.0075 0.070 Uiso 1 1 calc R . .
C36 C 0.5564(2) 0.66963(18) 0.09602(13) 0.0453(6) Uani 1 1 d . . .
C37 C 0.5671(2) 0.83838(18) 0.20267(16) 0.0530(7) Uani 1 1 d . . .
H37 H 0.6362 0.7945 0.2356 0.064 Uiso 1 1 calc R . .
C38 C 0.6004(3) 0.9414(2) 0.1732(2) 0.0870(10) Uani 1 1 d . . .
H38A H 0.6119 0.9604 0.2158 0.131 Uiso 1 1 calc R . .
H38B H 0.5347 0.9859 0.1400 0.131 Uiso 1 1 calc R . .
H38C H 0.6759 0.9439 0.1449 0.131 Uiso 1 1 calc R . .
C39 C 0.4548(3) 0.8319(3) 0.25112(18) 0.0744(9) Uani 1 1 d . . .
H39A H 0.4685 0.8553 0.2910 0.112 Uiso 1 1 calc R . .
H39B H 0.4390 0.7645 0.2739 0.112 Uiso 1 1 calc R . .
H39C H 0.3846 0.8718 0.2197 0.112 Uiso 1 1 calc R . .
C40 C 0.5913(2) 0.5644(2) 0.10687(14) 0.0534(7) Uani 1 1 d . . .
H40 H 0.6503 0.5345 0.1504 0.064 Uiso 1 1 calc R . .
C41 C 0.6533(3) 0.5517(3) 0.03919(19) 0.0773(9) Uani 1 1 d . . .
H41A H 0.6746 0.4825 0.0497 0.116 Uiso 1 1 calc R . .
H41B H 0.7274 0.5830 0.0289 0.116 Uiso 1 1 calc R . .
H41C H 0.5981 0.5812 -0.0048 0.116 Uiso 1 1 calc R . .
C42 C 0.4808(3) 0.5104(2) 0.1273(2) 0.0857(10) Uani 1 1 d . . .
H42A H 0.5052 0.4426 0.1342 0.129 Uiso 1 1 calc R . .
H42B H 0.4193 0.5401 0.0867 0.129 Uiso 1 1 calc R . .
H42C H 0.4468 0.5136 0.1742 0.129 Uiso 1 1 calc R . .
C43 C 0.96874(18) 0.70933(16) 0.16592(12) 0.0346(5) Uani 1 1 d . . .
C44 C 1.01438(19) 0.75349(16) 0.20996(12) 0.0361(5) Uani 1 1 d . . .
C45 C 1.1358(2) 0.76904(17) 0.20213(14) 0.0444(6) Uani 1 1 d . . .
H45 H 1.1680 0.7988 0.2318 0.053 Uiso 1 1 calc R . .
C46 C 1.2104(2) 0.74265(19) 0.15277(15) 0.0515(7) Uani 1 1 d . . .
H46 H 1.2927 0.7550 0.1479 0.062 Uiso 1 1 calc R . .
C47 C 1.1651(2) 0.6982(2) 0.11054(15) 0.0515(7) Uani 1 1 d . . .
H47 H 1.2167 0.6799 0.0764 0.062 Uiso 1 1 calc R . .
C48 C 1.0449(2) 0.67942(18) 0.11684(13) 0.0431(6) Uani 1 1 d . . .
C49 C 0.9383(2) 0.78611(18) 0.26494(14) 0.0472(6) Uani 1 1 d . . .
H49 H 0.8554 0.7670 0.2649 0.057 Uiso 1 1 calc R . .
C50 C 0.9239(3) 0.8962(2) 0.2407(2) 0.0815(10) Uani 1 1 d . . .
H50A H 0.8746 0.9149 0.2774 0.122 Uiso 1 1 calc R . .
H50B H 0.8836 0.9269 0.1910 0.122 Uiso 1 1 calc R . .
H50C H 1.0043 0.9173 0.2382 0.122 Uiso 1 1 calc R . .
C51 C 0.9913(3) 0.7355(2) 0.34510(15) 0.0676(8) Uani 1 1 d . . .
H51A H 0.9402 0.7577 0.3795 0.101 Uiso 1 1 calc R . .
H51B H 1.0740 0.7510 0.3464 0.101 Uiso 1 1 calc R . .
H51C H 0.9936 0.6654 0.3608 0.101 Uiso 1 1 calc R . .
C52 C 0.9991(2) 0.6251(2) 0.07235(16) 0.0606(8) Uani 1 1 d . . .
H52 H 0.9248 0.5980 0.0980 0.073 Uiso 1 1 calc R . .
C53 C 1.0916(4) 0.5395(3) 0.0742(3) 0.1266(18) Uani 1 1 d . . .
H53A H 1.1128 0.4974 0.1266 0.190 Uiso 1 1 calc R . .
H53B H 1.1650 0.5634 0.0479 0.190 Uiso 1 1 calc R . .
H53C H 1.0563 0.5029 0.0492 0.190 Uiso 1 1 calc R . .
C54 C 0.9606(4) 0.6930(3) -0.0058(2) 0.1109(14) Uani 1 1 d . . .
H54A H 0.9305 0.6570 -0.0332 0.166 Uiso 1 1 calc R . .
H54B H 1.0303 0.7239 -0.0321 0.166 Uiso 1 1 calc R . .
H54C H 0.8957 0.7427 -0.0035 0.166 Uiso 1 1 calc R . .
C55 C 0.84071(18) 0.56218(15) 0.30367(12) 0.0339(5) Uani 1 1 d . . .
C56 C 0.9518(2) 0.50528(16) 0.30548(14) 0.0432(6) Uani 1 1 d . . .
H56 H 0.9893 0.5097 0.2593 0.052 Uiso 1 1 calc R . .
C57 C 1.0087(2) 0.44286(18) 0.37228(16) 0.0551(7) Uani 1 1 d . . .
H57 H 1.0837 0.4046 0.3716 0.066 Uiso 1 1 calc R . .
C58 C 0.9567(3) 0.43609(19) 0.43978(16) 0.0597(8) Uani 1 1 d . . .
H58 H 0.9963 0.3936 0.4858 0.072 Uiso 1 1 calc R . .
C59 C 0.8478(2) 0.49047(19) 0.44082(14) 0.0542(7) Uani 1 1 d . . .
H59 H 0.8119 0.4859 0.4875 0.065 Uiso 1 1 calc R . .
C60 C 0.7899(2) 0.55224(17) 0.37343(13) 0.0423(6) Uani 1 1 d . . .
H60 H 0.7137 0.5887 0.3748 0.051 Uiso 1 1 calc R . .
B1 B 0.5455(2) 0.30364(19) 0.35961(14) 0.0363(6) Uani 1 1 d . . .
B2 B 0.7769(2) 0.63479(18) 0.22814(14) 0.0323(6) Uani 1 1 d . . .
C61 C 0.0282(4) 0.0145(3) 0.0259(2) 0.150 Uiso 0.50 1 d P . .
C62 C 0.1642(6) 0.0334(4) 0.0119(4) 0.157(2) Uiso 1 1 d . . .
C63 C 0.2064(12) 0.0578(10) 0.0644(8) 0.173(5) Uiso 0.50 1 d P . .
O1 O -0.0282(4) -0.0145(3) -0.0259(2) 0.150 Uiso 0.50 1 d P . .
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'
N N 0.0061 0.0033 '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'
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
_geom_angle_publ_flag
B1 N1 C1 124.59(18) . . ?
B1 N2 C13 127.95(18) . . ?
B2 N3 C31 124.16(18) . . ?
B2 N4 C43 129.89(18) . . ?
C6 C1 C2 121.5(2) . . ?
C6 C1 N1 119.8(2) . . ?
C2 C1 N1 118.7(2) . . ?
C3 C2 C1 118.1(2) . . ?
C3 C2 C7 120.6(2) . . ?
C1 C2 C7 121.3(2) . . ?
C4 C3 C2 120.7(2) . . ?
C5 C4 C3 120.6(2) . . ?
C4 C5 C6 121.2(2) . . ?
C5 C6 C1 118.0(2) . . ?
C5 C6 C10 120.6(2) . . ?
C1 C6 C10 121.4(2) . . ?
C2 C7 C9 114.7(2) . . ?
C2 C7 C8 110.1(2) . . ?
C9 C7 C8 109.7(2) . . ?
C6 C10 C12 113.5(2) . . ?
C6 C10 C11 110.1(2) . . ?
C12 C10 C11 110.8(2) . . ?
C14 C13 C18 121.1(2) . . ?
C14 C13 N2 120.16(19) . . ?
C18 C13 N2 118.8(2) . . ?
C15 C14 C13 118.0(2) . . ?
C15 C14 C19 119.7(2) . . ?
C13 C14 C19 122.32(19) . . ?
C16 C15 C14 121.5(2) . . ?
C15 C16 C17 119.9(2) . . ?
C16 C17 C18 121.3(2) . . ?
C17 C18 C13 118.2(2) . . ?
C17 C18 C22 120.9(2) . . ?
C13 C18 C22 120.9(2) . . ?
C20 C19 C14 110.7(2) . . ?
C20 C19 C21 111.1(3) . . ?
C14 C19 C21 112.9(2) . . ?
C24 C22 C23 111.3(3) . . ?
C24 C22 C18 111.1(2) . . ?
C23 C22 C18 114.2(2) . . ?
C30 C25 C26 116.2(2) . . ?
C30 C25 B1 121.0(2) . . ?
C26 C25 B1 122.7(2) . . ?
C27 C26 C25 122.2(2) . . ?
C28 C27 C26 119.7(2) . . ?
C27 C28 C29 119.8(2) . . ?
C28 C29 C30 119.9(3) . . ?
C29 C30 C25 122.1(2) . . ?
C36 C31 C32 121.3(2) . . ?
C36 C31 N3 119.3(2) . . ?
C32 C31 N3 119.3(2) . . ?
C33 C32 C31 118.2(2) . . ?
C33 C32 C37 120.5(2) . . ?
C31 C32 C37 121.2(2) . . ?
C34 C33 C32 121.0(3) . . ?
C35 C34 C33 120.3(2) . . ?
C34 C35 C36 121.2(3) . . ?
C35 C36 C31 118.0(2) . . ?
C35 C36 C40 120.0(2) . . ?
C31 C36 C40 122.0(2) . . ?
C32 C37 C39 110.0(2) . . ?
C32 C37 C38 113.6(2) . . ?
C39 C37 C38 110.0(2) . . ?
C41 C40 C36 113.1(2) . . ?
C41 C40 C42 110.4(2) . . ?
C36 C40 C42 110.7(2) . . ?
C44 C43 C48 120.54(19) . . ?
C44 C43 N4 120.74(19) . . ?
C48 C43 N4 118.70(19) . . ?
C45 C44 C43 118.2(2) . . ?
C45 C44 C49 118.3(2) . . ?
C43 C44 C49 123.49(19) . . ?
C46 C45 C44 121.9(2) . . ?
C45 C46 C47 119.4(2) . . ?
C46 C47 C48 121.2(2) . . ?
C47 C48 C43 118.7(2) . . ?
C47 C48 C52 120.0(2) . . ?
C43 C48 C52 121.3(2) . . ?
C44 C49 C51 111.2(2) . . ?
C44 C49 C50 111.5(2) . . ?
C51 C49 C50 111.0(2) . . ?
C54 C52 C53 113.1(3) . . ?
C54 C52 C48 110.7(3) . . ?
C53 C52 C48 111.7(2) . . ?
C56 C55 C60 116.3(2) . . ?
C56 C55 B2 122.3(2) . . ?
C60 C55 B2 121.34(19) . . ?
C57 C56 C55 122.0(2) . . ?
C58 C57 C56 119.9(2) . . ?
C57 C58 C59 120.1(2) . . ?
C58 C59 C60 119.8(3) . . ?
C59 C60 C55 121.8(2) . . ?
N2 B1 N1 118.5(2) . . ?
N2 B1 C25 122.78(19) . . ?
N1 B1 C25 118.7(2) . . ?
N4 B2 N3 118.4(2) . . ?
N4 B2 C55 121.81(19) . . ?
N3 B2 C55 119.8(2) . . ?
O1 C61 O1 70(10) 2 . ?
O1 C61 C61 70(10) 2 2 ?
O1 C61 C61 0.0(4) . 2 ?
O1 C61 C62 81(10) 2 . ?
O1 C61 C62 117.3(5) . . ?
C61 C61 C62 117.3(5) 2 . ?
C63 C62 O1 111.4(8) . 2 ?
C63 C62 C61 111.4(8) . . ?
O1 C62 C61 0.0(4) 2 . ?
C61 O1 O1 108(10) 2 2 ?
C61 O1 C61 108(10) 2 . ?
O1 O1 C61 0.0(4) 2 . ?
C61 O1 C62 113(10) 2 2 ?
O1 O1 C62 117.3(5) 2 2 ?
C61 O1 C62 117.3(5) . 2 ?
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 1.420(3) . ?
N1 C1 1.441(3) . ?
N2 B1 1.414(3) . ?
N2 C13 1.433(3) . ?
N3 B2 1.422(3) . ?
N3 C31 1.435(3) . ?
N4 B2 1.417(3) . ?
N4 C43 1.434(3) . ?
C1 C6 1.399(3) . ?
C1 C2 1.407(3) . ?
C2 C3 1.399(3) . ?
C2 C7 1.514(3) . ?
C3 C4 1.374(4) . ?
C4 C5 1.373(4) . ?
C5 C6 1.396(3) . ?
C6 C10 1.514(4) . ?
C7 C9 1.513(4) . ?
C7 C8 1.530(4) . ?
C10 C12 1.520(4) . ?
C10 C11 1.531(4) . ?
C13 C14 1.401(3) . ?
C13 C18 1.404(3) . ?
C14 C15 1.397(3) . ?
C14 C19 1.518(3) . ?
C15 C16 1.374(3) . ?
C16 C17 1.372(4) . ?
C17 C18 1.395(3) . ?
C18 C22 1.523(4) . ?
C19 C20 1.509(4) . ?
C19 C21 1.518(4) . ?
C22 C24 1.508(4) . ?
C22 C23 1.514(4) . ?
C25 C30 1.387(3) . ?
C25 C26 1.400(3) . ?
C25 B1 1.576(3) . ?
C26 C27 1.382(3) . ?
C27 C28 1.372(4) . ?
C28 C29 1.378(4) . ?
C29 C30 1.384(3) . ?
C31 C36 1.404(3) . ?
C31 C32 1.405(3) . ?
C32 C33 1.393(3) . ?
C32 C37 1.514(4) . ?
C33 C34 1.381(4) . ?
C34 C35 1.373(4) . ?
C35 C36 1.396(3) . ?
C36 C40 1.516(4) . ?
C37 C39 1.521(4) . ?
C37 C38 1.530(4) . ?
C40 C41 1.514(4) . ?
C40 C42 1.520(4) . ?
C43 C44 1.400(3) . ?
C43 C48 1.404(3) . ?
C44 C45 1.392(3) . ?
C44 C49 1.514(3) . ?
C45 C46 1.374(3) . ?
C46 C47 1.375(4) . ?
C47 C48 1.392(3) . ?
C48 C52 1.526(3) . ?
C49 C51 1.529(4) . ?
C49 C50 1.531(4) . ?
C52 C54 1.495(5) . ?
C52 C53 1.527(4) . ?
C55 C56 1.397(3) . ?
C55 C60 1.397(3) . ?
C55 B2 1.566(3) . ?
C56 C57 1.379(3) . ?
C57 C58 1.373(4) . ?
C58 C59 1.370(4) . ?
C59 C60 1.388(3) . ?
C61 O1 0.000(9) 2 ?
C61 O1 1.420(8) . ?
C61 C61 1.420(8) 2 ?
C61 C62 1.568(7) . ?
C62 C63 1.314(13) . ?
C62 O1 1.568(7) 2 ?
O1 C61 0.000(9) 2 ?
O1 O1 1.420(8) 2 ?
O1 C62 1.568(7) 2 ?
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
B1 N1 C1 C6 97.4(3) . . . . ?
B1 N1 C1 C2 -81.0(3) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
N1 C1 C2 C3 179.48(18) . . . . ?
C6 C1 C2 C7 178.79(19) . . . . ?
N1 C1 C2 C7 -2.8(3) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C7 C2 C3 C4 -177.9(2) . . . . ?
C2 C3 C4 C5 -0.4(3) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C4 C5 C6 C1 0.7(3) . . . . ?
C4 C5 C6 C10 178.9(2) . . . . ?
C2 C1 C6 C5 -1.3(3) . . . . ?
N1 C1 C6 C5 -179.7(2) . . . . ?
C2 C1 C6 C10 -179.5(2) . . . . ?
N1 C1 C6 C10 2.1(3) . . . . ?
C3 C2 C7 C9 -28.5(3) . . . . ?
C1 C2 C7 C9 153.9(2) . . . . ?
C3 C2 C7 C8 95.8(3) . . . . ?
C1 C2 C7 C8 -81.8(3) . . . . ?
C5 C6 C10 C12 44.2(3) . . . . ?
C1 C6 C10 C12 -137.6(2) . . . . ?
C5 C6 C10 C11 -80.7(3) . . . . ?
C1 C6 C10 C11 97.5(3) . . . . ?
B1 N2 C13 C14 -68.1(3) . . . . ?
B1 N2 C13 C18 111.4(3) . . . . ?
C18 C13 C14 C15 -2.2(3) . . . . ?
N2 C13 C14 C15 177.26(19) . . . . ?
C18 C13 C14 C19 176.1(2) . . . . ?
N2 C13 C14 C19 -4.4(3) . . . . ?
C13 C14 C15 C16 1.9(3) . . . . ?
C19 C14 C15 C16 -176.5(2) . . . . ?
C14 C15 C16 C17 -0.3(4) . . . . ?
C15 C16 C17 C18 -0.9(4) . . . . ?
C16 C17 C18 C13 0.5(4) . . . . ?
C16 C17 C18 C22 -179.9(2) . . . . ?
C14 C13 C18 C17 1.1(3) . . . . ?
N2 C13 C18 C17 -178.4(2) . . . . ?
C14 C13 C18 C22 -178.6(2) . . . . ?
N2 C13 C18 C22 2.0(3) . . . . ?
C15 C14 C19 C20 68.6(3) . . . . ?
C13 C14 C19 C20 -109.7(3) . . . . ?
C15 C14 C19 C21 -56.7(3) . . . . ?
C13 C14 C19 C21 125.1(3) . . . . ?
C17 C18 C22 C24 -93.1(3) . . . . ?
C13 C18 C22 C24 86.6(3) . . . . ?
C17 C18 C22 C23 33.8(4) . . . . ?
C13 C18 C22 C23 -146.6(3) . . . . ?
C30 C25 C26 C27 0.6(3) . . . . ?
B1 C25 C26 C27 -179.4(2) . . . . ?
C25 C26 C27 C28 -1.6(4) . . . . ?
C26 C27 C28 C29 1.6(4) . . . . ?
C27 C28 C29 C30 -0.6(4) . . . . ?
C28 C29 C30 C25 -0.3(4) . . . . ?
C26 C25 C30 C29 0.3(4) . . . . ?
B1 C25 C30 C29 -179.7(2) . . . . ?
B2 N3 C31 C36 96.2(3) . . . . ?
B2 N3 C31 C32 -81.6(3) . . . . ?
C36 C31 C32 C33 -0.7(3) . . . . ?
N3 C31 C32 C33 177.05(19) . . . . ?
C36 C31 C32 C37 175.7(2) . . . . ?
N3 C31 C32 C37 -6.5(3) . . . . ?
C31 C32 C33 C34 0.8(4) . . . . ?
C37 C32 C33 C34 -175.6(2) . . . . ?
C32 C33 C34 C35 -0.2(4) . . . . ?
C33 C34 C35 C36 -0.6(4) . . . . ?
C34 C35 C36 C31 0.7(4) . . . . ?
C34 C35 C36 C40 179.4(2) . . . . ?
C32 C31 C36 C35 0.0(3) . . . . ?
N3 C31 C36 C35 -177.8(2) . . . . ?
C32 C31 C36 C40 -178.7(2) . . . . ?
N3 C31 C36 C40 3.5(3) . . . . ?
C33 C32 C37 C39 84.3(3) . . . . ?
C31 C32 C37 C39 -92.1(3) . . . . ?
C33 C32 C37 C38 -39.5(3) . . . . ?
C31 C32 C37 C38 144.2(2) . . . . ?
C35 C36 C40 C41 48.6(3) . . . . ?
C31 C36 C40 C41 -132.7(2) . . . . ?
C35 C36 C40 C42 -76.0(3) . . . . ?
C31 C36 C40 C42 102.7(3) . . . . ?
B2 N4 C43 C44 -67.8(3) . . . . ?
B2 N4 C43 C48 113.6(3) . . . . ?
C48 C43 C44 C45 1.7(3) . . . . ?
N4 C43 C44 C45 -176.9(2) . . . . ?
C48 C43 C44 C49 -179.0(2) . . . . ?
N4 C43 C44 C49 2.4(3) . . . . ?
C43 C44 C45 C46 0.2(4) . . . . ?
C49 C44 C45 C46 -179.2(2) . . . . ?
C44 C45 C46 C47 -1.0(4) . . . . ?
C45 C46 C47 C48 0.0(4) . . . . ?
C46 C47 C48 C43 1.8(4) . . . . ?
C46 C47 C48 C52 -176.7(3) . . . . ?
C44 C43 C48 C47 -2.7(3) . . . . ?
N4 C43 C48 C47 176.0(2) . . . . ?
C44 C43 C48 C52 175.8(2) . . . . ?
N4 C43 C48 C52 -5.5(3) . . . . ?
C45 C44 C49 C51 -60.0(3) . . . . ?
C43 C44 C49 C51 120.6(2) . . . . ?
C45 C44 C49 C50 64.4(3) . . . . ?
C43 C44 C49 C50 -114.9(3) . . . . ?
C47 C48 C52 C54 -84.4(3) . . . . ?
C43 C48 C52 C54 97.1(3) . . . . ?
C47 C48 C52 C53 42.6(4) . . . . ?
C43 C48 C52 C53 -135.8(3) . . . . ?
C60 C55 C56 C57 -0.2(3) . . . . ?
B2 C55 C56 C57 178.7(2) . . . . ?
C55 C56 C57 C58 -0.7(4) . . . . ?
C56 C57 C58 C59 0.7(4) . . . . ?
C57 C58 C59 C60 0.2(4) . . . . ?
C58 C59 C60 C55 -1.1(4) . . . . ?
C56 C55 C60 C59 1.1(3) . . . . ?
B2 C55 C60 C59 -177.8(2) . . . . ?
C13 N2 B1 N1 175.5(2) . . . . ?
C13 N2 B1 C25 -4.6(4) . . . . ?
C1 N1 B1 N2 -4.1(3) . . . . ?
C1 N1 B1 C25 176.0(2) . . . . ?
C30 C25 B1 N2 141.5(2) . . . . ?
C26 C25 B1 N2 -38.5(3) . . . . ?
C30 C25 B1 N1 -38.6(3) . . . . ?
C26 C25 B1 N1 141.3(2) . . . . ?
C43 N4 B2 N3 174.9(2) . . . . ?
C43 N4 B2 C55 -4.8(3) . . . . ?
C31 N3 B2 N4 0.6(3) . . . . ?
C31 N3 B2 C55 -179.80(19) . . . . ?
C56 C55 B2 N4 -43.0(3) . . . . ?
C60 C55 B2 N4 135.9(2) . . . . ?
C56 C55 B2 N3 137.4(2) . . . . ?
C60 C55 B2 N3 -43.8(3) . . . . ?
O1 C61 C62 C63 120(10) 2 . . . ?
O1 C61 C62 C63 -178.8(8) . . . . ?
C61 C61 C62 C63 -178.8(8) 2 . . . ?
O1 C61 C62 O1 61(13) . . . 2 ?
C61 C61 C62 O1 61(13) 2 . . 2 ?
O1 C61 O1 C61 0(2) 2 . . 2 ?
C62 C61 O1 C61 -51(17) . . . 2 ?
C61 C61 O1 O1 0(43) 2 . . 2 ?
C62 C61 O1 O1 -68(33) . . . 2 ?
O1 C61 O1 C62 -112(23) 2 . . 2 ?
C61 C61 O1 C62 -129(28) 2 . . 2 ?
C62 C61 O1 C62 180.0 . . . 2 ?
