#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:41:37 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180273 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/59/7115902.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_7115902
loop_
_publ_author_name
'Kosuke Ono'
'Ryo Aizawa'
'Taiki Yamano'
'Suguru Ito'
'Nobuhiro Yasuda'
'Kohei Johmoto'
'Hidehiro Uekusa'
'Nobuharu Iwasawa'
_publ_section_title
;
 Procedure-dependent construction of two isomers of trimeric
 self-assembled boronic esters
;
_journal_name_full               Chem.Commun.
_journal_page_first              13683
_journal_paper_doi               10.1039/C4cc05836D
_journal_volume                  50
_journal_year                    2014
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C156 H140 B12 N4 O32'
_chemical_formula_sum            'C156 H140 B12 N4 O32'
_chemical_formula_weight         2712.43
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9953(4)
_cell_length_b                   13.9953(4)
_cell_length_c                   104.431(3)
_cell_measurement_reflns_used    12918
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.04
_cell_measurement_theta_min      2.86
_cell_volume                     20454.7(10)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 2008)'
_computing_publication_material  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II IP Area Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       125
_diffrn_reflns_limit_l_min       -125
_diffrn_reflns_number            241990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         68.253
_diffrn_reflns_theta_min         3.186
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Absorption was corrected by ABSCOR'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5680
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.113
_exptl_transmission_factor_max   0.947
_exptl_transmission_factor_min   0.626
_platon_squeeze_details          ' '
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.035
_refine_ls_abs_structure_details
; 
 Flack x determined using 4071 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons and Flack (2004), Acta Cryst. A60, s61). 
;
_refine_ls_abs_structure_Flack   0.10(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     933
_refine_ls_number_reflns         18725
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0573
_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)+(0.1199P)²] 
 where P=(Fo²+2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1692
_refine_ls_wR_factor_ref         0.1794
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                11840
_reflns_number_total             18725
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc05836d2.cif
_cod_data_source_block           shelxl-sr
_cod_original_cell_volume        20454.6(13)
_cod_database_code               7115902
#BEGIN Tags that were not found in dictionaries:
_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_min   0.878
_shelx_estimated_absorpt_t_max   0.947
_shelxl_version_number           2012-9
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+3/4'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, -z+1/4'
'y, x, -z'
'y+1/2, -x+1/2, z+3/4'
'-y+1/2, x+1/2, z+1/4'
'-y, -x, -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
C1 C 0.4282(3) 1.2856(3) 0.58547(4) 0.1055(13) Uani 1 1 d . .
H1 H 0.3896 1.3114 0.5921 0.127 Uiso 1 1 calc R U
C2 C 0.4076(3) 1.3102(3) 0.57312(4) 0.0969(12) Uani 1 1 d . .
C3 C 0.4619(4) 1.2709(3) 0.56348(4) 0.1056(14) Uani 1 1 d . .
H3 H 0.4481 1.2854 0.5548 0.127 Uiso 1 1 calc R U
C4 C 0.5406(3) 1.2066(3) 0.56665(5) 0.1037(13) Uani 1 1 d . .
C5 C 0.5603(4) 1.1863(4) 0.57919(5) 0.1184(15) Uani 1 1 d . .
H5 H 0.6130 1.1463 0.5812 0.142 Uiso 1 1 calc R U
C6 C 0.5042(3) 1.2233(4) 0.58891(4) 0.1098(14) Uani 1 1 d . .
C7 C 0.0869(3) 0.8987(3) 0.58501(4) 0.0972(12) Uani 1 1 d . .
H7 H 0.0464 0.9422 0.5894 0.117 Uiso 1 1 calc R U
C8 C 0.1500(4) 0.8421(3) 0.59205(4) 0.1056(13) Uani 1 1 d . .
C9 C 0.2076(4) 0.7796(3) 0.58558(4) 0.1050(13) Uani 1 1 d . .
H9 H 0.2500 0.7401 0.5903 0.126 Uiso 1 1 calc R U
C10 C 0.2063(3) 0.7715(3) 0.57205(3) 0.0862(10) Uani 1 1 d . .
C11 C 0.1417(3) 0.8289(3) 0.56540(3) 0.0821(9) Uani 1 1 d . .
H11 H 0.1382 0.8243 0.5563 0.099 Uiso 1 1 calc R U
C12 C 0.0820(3) 0.8930(3) 0.57183(4) 0.0912(11) Uani 1 1 d . .
C13 C 0.1928(4) 1.4308(4) 0.55950(4) 0.1163(15) Uani 1 1 d . .
H13 H 0.1788 1.4854 0.5536 0.140 Uiso 1 1 calc R U
C14 C 0.1804(3) 1.4596(3) 0.57383(4) 0.1053(13) Uani 1 1 d . .
H14 H 0.1884 1.5299 0.5752 0.126 Uiso 1 1 calc R U
C15 C 0.0817(3) 1.4228(3) 0.57830(4) 0.0986(12) Uani 1 1 d . .
C16 C 0.0648(3) 1.3425(3) 0.56855(4) 0.0950(11) Uani 1 1 d . .
C17 C 0.0003(3) 1.2644(4) 0.57003(4) 0.1086(14) Uani 1 1 d . .
H17 H -0.0397 1.2585 0.5773 0.130 Uiso 1 1 calc R U
C18 C -0.0010(3) 1.1983(3) 0.56035(5) 0.1009(13) Uani 1 1 d . .
C19 C -0.0563(3) 1.1037(4) 0.56033(5) 0.1167(15) Uani 1 1 d . .
H19 H -0.1268 1.1144 0.5610 0.140 Uiso 1 1 calc R U
C20 C -0.0290(3) 1.0590(3) 0.54739(4) 0.1054(13) Uani 1 1 d . .
H20 H -0.0870 1.0469 0.5420 0.126 Uiso 1 1 calc R U
C21 C 0.0430(3) 1.1210(3) 0.54021(4) 0.0983(12) Uani 1 1 d . .
C22 C 0.0551(3) 1.2084(3) 0.54931(4) 0.0964(12) Uani 1 1 d . .
C23 C 0.1159(4) 1.2855(3) 0.54814(4) 0.1048(13) Uani 1 1 d . .
H23 H 0.1537 1.2937 0.5407 0.126 Uiso 1 1 calc R U
C24 C 0.1205(4) 1.3496(3) 0.55791(4) 0.1028(13) Uani 1 1 d . .
C25 C 0.5015(5) 1.1571(6) 0.62423(5) 0.155(2) Uani 1 1 d . U
H25 H 0.5153 1.1920 0.6324 0.186 Uiso 1 1 calc R U
C26 C 0.5906(5) 1.1023(6) 0.61913(6) 0.158(2) Uani 1 1 d . U
H26 H 0.6507 1.1252 0.6233 0.190 Uiso 1 1 calc R U
C27 C 0.5668(6) 1.0071(7) 0.62315(6) 0.169(3) Uani 1 1 d . U
C28 C 0.4639(4) 0.9942(6) 0.62432(5) 0.1292(18) Uani 1 1 d . U
C29 C 0.3999(5) 0.9161(4) 0.62454(4) 0.1249(17) Uani 1 1 d . U
H29 H 0.4230 0.8530 0.6232 0.150 Uiso 1 1 calc R U
C30 C 0.3068(4) 0.9311(3) 0.62667(4) 0.1058(14) Uani 1 1 d . U
C31 C 0.2266(5) 0.8603(3) 0.62594(4) 0.1176(16) Uani 1 1 d . U
H31 H 0.2296 0.8133 0.6331 0.141 Uiso 1 1 calc R U
C32 C 0.1396(4) 0.9232(3) 0.62699(4) 0.1126(15) Uani 1 1 d . U
H32 H 0.0903 0.8952 0.6328 0.135 Uiso 1 1 calc R U
C33 C 0.1684(4) 1.0243(3) 0.63107(4) 0.1076(14) Uani 1 1 d . U
C34 C 0.2704(4) 1.0234(3) 0.62870(3) 0.1006(13) Uani 1 1 d . U
C35 C 0.3296(4) 1.1020(4) 0.62847(4) 0.1065(13) Uani 1 1 d . U
H35 H 0.3056 1.1644 0.6301 0.128 Uiso 1 1 calc R U
C36 C 0.4264(6) 1.0865(4) 0.62580(4) 0.1306(18) Uani 1 1 d . U
C37 C 0.5998(4) 1.1651(3) 0.55650(5) 0.1100(14) Uani 1 1 d . .
C38 C 0.5783(5) 1.1322(4) 0.54467(4) 0.1266(18) Uani 1 1 d . .
H38 H 0.5159 1.1308 0.5411 0.152 Uiso 1 1 calc R U
C39 C 0.6601(4) 1.1010(4) 0.53855(5) 0.1161(14) Uani 1 1 d . .
C40 C 0.6930(3) 1.0654(3) 0.52658(4) 0.1030(12) Uani 1 1 d . .
H40A H 0.6399 1.0359 0.5217 0.124 Uiso 1 1 calc R U
H40B H 0.7210 1.1174 0.5214 0.124 Uiso 1 1 calc R U
C41 C 0.8122(3) 0.9506(3) 0.52004(3) 0.0858(10) Uani 1 1 d . .
C42 C 0.7967(3) 0.9705(3) 0.50738(3) 0.0855(10) Uani 1 1 d . .
H42 H 0.7519 1.0179 0.5049 0.103 Uiso 1 1 calc R U
C43 C 0.8502(2) 0.9177(2) 0.49797(3) 0.0752(8) Uani 1 1 d . .
C44 C 0.8328(2) 0.9340(2) 0.48447(3) 0.0746(8) Uani 1 1 d . .
C45 C 0.8839(3) 0.8798(3) 0.47579(3) 0.0812(9) Uani 1 1 d . .
H45 H 0.8737 0.8886 0.4669 0.097 Uiso 1 1 calc R U
C46 C 0.2734(3) 0.7099(3) 0.56549(3) 0.0854(10) Uani 1 1 d . .
C47 C 0.2885(3) 0.6992(3) 0.55195(3) 0.0794(9) Uani 1 1 d . .
H47 H 0.2573 0.7319 0.5452 0.095 Uiso 1 1 calc R U
C48 C 0.3575(3) 0.6319(3) 0.55112(3) 0.0843(9) Uani 1 1 d . .
C49 C 0.4097(3) 0.5861(3) 0.54025(3) 0.0873(10) Uani 1 1 d . .
H49A H 0.4792 0.5977 0.5411 0.105 Uiso 1 1 calc R U
H49B H 0.3987 0.5162 0.5403 0.105 Uiso 1 1 calc R U
C50 C 0.4181(2) 0.5925(2) 0.51766(3) 0.0754(8) Uani 1 1 d . .
C51 C 0.4905(2) 0.5240(2) 0.51770(3) 0.0718(8) Uani 1 1 d . .
H51 H 0.5138 0.4993 0.5256 0.086 Uiso 1 1 calc R U
C52 C 0.5292(2) 0.4912(2) 0.50596(3) 0.0717(8) Uani 1 1 d . .
C53 C 0.4207(2) 0.6042(2) 0.49441(3) 0.0716(8) Uani 1 1 d . .
C54 C 0.3857(2) 0.6335(2) 0.50611(3) 0.0761(8) Uani 1 1 d . .
H54 H 0.3388 0.6825 0.5064 0.091 Uiso 1 1 calc R U
C55 C 0.6403(2) 1.0466(3) 0.46478(3) 0.0758(8) Uani 1 1 d . .
H55 H 0.6396 1.0893 0.4571 0.091 Uiso 1 1 calc R U
C56 C 0.6283(2) 1.1050(3) 0.47756(3) 0.0799(9) Uani 1 1 d . .
H56 H 0.6437 1.1742 0.4763 0.096 Uiso 1 1 calc R U
C57 C 0.5241(2) 1.0900(3) 0.48193(3) 0.0789(9) Uani 1 1 d . .
C58 C 0.4946(2) 0.9995(2) 0.47483(3) 0.0724(8) Uani 1 1 d . .
C59 C 0.4167(2) 0.9410(2) 0.47712(3) 0.0725(8) Uani 1 1 d . .
H59 H 0.3725 0.9549 0.4838 0.087 Uiso 1 1 calc R U
C60 C 0.4052(2) 0.8606(2) 0.46929(3) 0.0746(8) Uani 1 1 d . .
C61 C 0.3312(3) 0.7833(2) 0.47051(3) 0.0820(9) Uani 1 1 d . .
H61 H 0.2660 0.8065 0.4681 0.098 Uiso 1 1 calc R U
C62 C 0.3682(3) 0.7036(3) 0.46115(4) 0.0859(10) Uani 1 1 d . .
H62 H 0.3145 0.6742 0.4562 0.103 Uiso 1 1 calc R U
C63 C 0.4425(3) 0.7506(3) 0.45217(3) 0.0838(10) Uani 1 1 d . .
C64 C 0.4689(3) 0.8401(2) 0.45931(3) 0.0747(8) Uani 1 1 d . .
C65 C 0.5474(3) 0.9002(3) 0.45707(3) 0.0773(9) Uani 1 1 d . .
H65 H 0.5918 0.8866 0.4504 0.093 Uiso 1 1 calc R U
C66 C 0.5582(2) 0.9793(3) 0.46478(3) 0.0748(8) Uani 1 1 d . .
C67 C 0.5144(3) 1.0830(3) 0.49663(3) 0.0896(10) Uani 1 1 d . .
H67A H 0.5356 1.1430 0.5005 0.134 Uiso 1 1 calc R U
H67B H 0.5540 1.0303 0.4998 0.134 Uiso 1 1 calc R U
H67C H 0.4475 1.0712 0.4989 0.134 Uiso 1 1 calc R U
C68 C 0.4647(3) 1.1755(2) 0.47738(4) 0.0841(9) Uani 1 1 d . .
H68A H 0.4733 1.1839 0.4681 0.126 Uiso 1 1 calc R U
H68B H 0.4858 1.2333 0.4819 0.126 Uiso 1 1 calc R U
H68C H 0.3971 1.1638 0.4792 0.126 Uiso 1 1 calc R U
C69 C 0.5270(3) 0.6834(3) 0.44927(4) 0.1031(12) Uani 1 1 d . .
H69A H 0.5736 0.7167 0.4439 0.155 Uiso 1 1 calc R U
H69B H 0.5037 0.6265 0.4448 0.155 Uiso 1 1 calc R U
H69C H 0.5576 0.6643 0.4573 0.155 Uiso 1 1 calc R U
C70 C 0.3908(4) 0.7774(3) 0.43958(4) 0.1020(13) Uani 1 1 d . .
H70A H 0.3314 0.8115 0.4416 0.153 Uiso 1 1 calc R U
H70B H 0.3758 0.7191 0.4348 0.153 Uiso 1 1 calc R U
H70C H 0.4323 0.8185 0.4344 0.153 Uiso 1 1 calc R U
C71 C 0.0831(3) 1.3919(3) 0.59189(4) 0.1060(13) Uani 1 1 d . .
H71A H 0.0205 1.3656 0.5942 0.159 Uiso 1 1 calc R U
H71B H 0.0974 1.4469 0.5974 0.159 Uiso 1 1 calc R U
H71C H 0.1323 1.3429 0.5931 0.159 Uiso 1 1 calc R U
C72 C 0.0106(4) 1.5011(4) 0.57643(5) 0.1374(19) Uani 1 1 d . U
H72A H 0.0033 1.5141 0.5673 0.206 Uiso 1 1 calc R U
H72B H 0.0329 1.5590 0.5808 0.206 Uiso 1 1 calc R U
H72C H -0.0511 1.4816 0.5800 0.206 Uiso 1 1 calc R U
C73 C 0.1381(4) 1.0735(3) 0.53766(5) 0.1248(16) Uani 1 1 d . .
H73A H 0.1276 1.0128 0.5332 0.187 Uiso 1 1 calc R U
H73B H 0.1708 1.0614 0.5458 0.187 Uiso 1 1 calc R U
H73C H 0.1776 1.1155 0.5323 0.187 Uiso 1 1 calc R U
C74 C 0.0018(4) 1.1562(4) 0.52734(4) 0.1248(17) Uani 1 1 d . U
H74A H 0.0438 1.2055 0.5238 0.187 Uiso 1 1 calc R U
H74B H -0.0620 1.1830 0.5287 0.187 Uiso 1 1 calc R U
H74C H -0.0025 1.1024 0.5214 0.187 Uiso 1 1 calc R U
C75 C 0.6104(6) 0.9314(7) 0.61264(8) 0.217(4) Uani 1 1 d . .
H75A H 0.5623 0.9182 0.6061 0.325 Uiso 1 1 calc R U
H75B H 0.6277 0.8717 0.6170 0.325 Uiso 1 1 calc R U
H75C H 0.6674 0.9590 0.6086 0.325 Uiso 1 1 calc R U
C76 C 0.6170(5) 0.9822(7) 0.63650(6) 0.199(3) Uani 1 1 d . U
H76A H 0.6725 1.0239 0.6377 0.299 Uiso 1 1 calc R U
H76B H 0.6378 0.9154 0.6364 0.299 Uiso 1 1 calc R U
H76C H 0.5714 0.9921 0.6435 0.299 Uiso 1 1 calc R U
C77 C 0.1087(5) 1.1052(3) 0.62468(4) 0.1266(17) Uani 1 1 d . .
H77A H 0.1420 1.1663 0.6257 0.190 Uiso 1 1 calc R U
H77B H 0.0458 1.1089 0.6288 0.190 Uiso 1 1 calc R U
H77C H 0.1006 1.0912 0.6155 0.190 Uiso 1 1 calc R U
C78 C 0.1482(4) 1.0311(4) 0.64602(4) 0.1240(16) Uani 1 1 d . .
H78A H 0.1810 0.9787 0.6504 0.186 Uiso 1 1 calc R U
H78B H 0.0793 1.0263 0.6476 0.186 Uiso 1 1 calc R U
H78C H 0.1718 1.0923 0.6493 0.186 Uiso 1 1 calc R U
B1 B 0.3184(4) 1.3741(4) 0.56987(5) 0.1011(15) Uani 1 1 d . .
B2 B 0.0241(3) 0.9651(4) 0.56445(5) 0.0971(14) Uani 1 1 d . .
B3 B 0.5199(6) 1.1879(5) 0.60285(7) 0.132(2) Uani 1 1 d . .
B4 B 0.1613(6) 0.8572(4) 0.60691(5) 0.123(2) Uani 1 1 d . .
B5 B 0.7534(3) 1.0001(3) 0.47891(4) 0.0774(10) Uani 1 1 d . .
B6 B 0.3880(3) 0.6587(3) 0.48253(4) 0.0730(9) Uani 1 1 d . .
N1 N 0.6977(4) 1.1633(3) 0.55880(4) 0.1265(13) Uani 1 1 d . .
N2 N 0.3305(3) 0.6521(3) 0.57186(3) 0.1145(12) Uani 1 1 d . .
O1 O 0.2893(3) 1.3969(2) 0.55805(3) 0.1138(9) Uani 1 1 d . .
O2 O 0.2577(2) 1.4043(2) 0.57939(2) 0.0977(8) Uani 1 1 d . .
O3 O -0.0215(2) 1.0424(2) 0.57040(3) 0.1050(8) Uani 1 1 d . .
O4 O 0.0170(2) 0.96823(18) 0.55118(3) 0.0990(8) Uani 1 1 d . .
O5 O 0.4770(3) 1.2245(3) 0.61342(3) 0.1382(12) Uani 1 1 d . .
O6 O 0.5913(3) 1.1198(4) 0.60573(4) 0.1683(17) Uani 1 1 d . .
O7 O 0.2284(3) 0.8144(2) 0.61409(3) 0.1227(10) Uani 1 1 d . U
O8 O 0.1065(3) 0.9247(2) 0.61335(2) 0.1176(10) Uani 1 1 d . .
O9 O 0.73055(16) 0.99694(19) 0.46605(2) 0.0860(7) Uani 1 1 d . .
O10 O 0.69608(15) 1.05855(17) 0.48591(2) 0.0789(6) Uani 1 1 d . .
O11 O 0.33227(16) 0.73975(15) 0.48326(2) 0.0791(6) Uani 1 1 d . .
O12 O 0.41033(17) 0.63603(16) 0.47001(2) 0.0809(6) Uani 1 1 d . .
O13 O 0.7377(3) 1.1247(3) 0.54739(3) 0.1268(11) Uani 1 1 d . .
O14 O 0.7626(2) 0.9968(2) 0.52970(2) 0.1087(9) Uani 1 1 d . .
O15 O 0.3846(2) 0.6021(2) 0.56271(2) 0.1076(9) Uani 1 1 d . .
O16 O 0.37587(15) 0.62556(16) 0.52879(2) 0.0758(6) 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 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 C6 123.5(4) . .
C2 C1 H1 118.2 . .
C6 C1 H1 118.2 . .
C1 C2 C3 118.2(5) . .
C1 C2 B1 121.0(4) . .
C3 C2 B1 120.5(4) . .
C2 C3 C4 119.8(4) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 119.7(4) . .
C5 C4 C37 119.8(5) . .
C3 C4 C37 120.5(5) . .
C4 C5 C6 120.7(5) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C1 117.9(5) . .
C5 C6 B3 119.2(5) . .
C1 C6 B3 122.6(5) . .
C12 C7 C8 121.6(4) . .
C12 C7 H7 119.2 . .
C8 C7 H7 119.2 . .
C9 C8 C7 118.4(4) . .
C9 C8 B4 120.8(5) . .
C7 C8 B4 120.5(5) . .
C8 C9 C10 122.3(4) . .
C8 C9 H9 118.8 . .
C10 C9 H9 118.8 . .
C11 C10 C9 117.3(4) . .
C11 C10 C46 121.9(3) . .
C9 C10 C46 120.7(4) . .
C10 C11 C12 121.2(3) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
C7 C12 C11 119.1(4) . .
C7 C12 B2 119.9(4) . .
C11 C12 B2 120.3(4) . .
O1 C13 C24 111.4(4) . .
O1 C13 C14 106.8(4) . .
C24 C13 C14 102.9(4) . .
O1 C13 H13 111.8 . .
C24 C13 H13 111.8 . .
C14 C13 H13 111.8 . .
O2 C14 C15 111.5(4) . .
O2 C14 C13 99.4(4) . .
C15 C14 C13 107.6(4) . .
O2 C14 H14 112.5 . .
C15 C14 H14 112.5 . .
C13 C14 H14 112.5 . .
C71 C15 C72 110.3(4) . .
C71 C15 C16 115.0(4) . .
C72 C15 C16 110.3(3) . .
C71 C15 C14 112.0(3) . .
C72 C15 C14 108.1(4) . .
C16 C15 C14 100.5(3) . .
C24 C16 C17 120.5(4) . .
C24 C16 C15 113.5(4) . .
C17 C16 C15 126.0(4) . .
C18 C17 C16 116.5(4) . .
C18 C17 H17 121.7 . .
C16 C17 H17 121.7 . .
C17 C18 C22 122.0(5) . .
C17 C18 C19 126.2(5) . .
C22 C18 C19 111.6(4) . .
O3 C19 C18 110.0(4) . .
O3 C19 C20 108.4(4) . .
C18 C19 C20 103.1(4) . .
O3 C19 H19 111.7 . .
C18 C19 H19 111.7 . .
C20 C19 H19 111.7 . .
O4 C20 C21 109.4(3) . .
O4 C20 C19 102.8(4) . .
C21 C20 C19 111.4(4) . .
O4 C20 H20 111.0 . .
C21 C20 H20 111.0 . .
C19 C20 H20 111.0 . .
C73 C21 C20 114.8(4) . .
C73 C21 C74 108.4(4) . .
C20 C21 C74 111.2(4) . .
C73 C21 C22 110.9(4) . .
C20 C21 C22 102.6(4) . .
C74 C21 C22 108.7(3) . .
C23 C22 C18 119.8(4) . .
C23 C22 C21 128.9(4) . .
C18 C22 C21 111.2(4) . .
C24 C23 C22 118.6(5) . .
C24 C23 H23 120.7 . .
C22 C23 H23 120.7 . .
C23 C24 C16 122.5(5) . .
C23 C24 C13 127.0(5) . .
C16 C24 C13 110.2(4) . .
C36 C25 O5 110.2(5) . .
C36 C25 C26 106.4(7) . .
O5 C25 C26 103.5(5) . .
C36 C25 H25 112.1 . .
O5 C25 H25 112.1 . .
C26 C25 H25 112.1 . .
O6 C26 C27 116.7(7) . .
O6 C26 C25 104.9(5) . .
C27 C26 C25 99.9(6) . .
O6 C26 H26 111.5 . .
C27 C26 H26 111.5 . .
C25 C26 H26 111.5 . .
C26 C27 C28 111.7(7) . .
C26 C27 C76 110.8(7) . .
C28 C27 C76 109.5(5) . .
C26 C27 C75 108.5(6) . .
C28 C27 C75 110.1(7) . .
C76 C27 C75 106.1(6) . .
C36 C28 C29 118.2(6) . .
C36 C28 C27 105.3(8) . .
C29 C28 C27 136.4(7) . .
C30 C29 C28 119.9(5) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
C29 C30 C34 121.5(6) . .
C29 C30 C31 128.1(5) . .
C34 C30 C31 110.1(5) . .
O7 C31 C30 109.6(4) . .
O7 C31 C32 110.4(4) . .
C30 C31 C32 102.4(4) . .
O7 C31 H31 111.4 . .
C30 C31 H31 111.4 . .
C32 C31 H31 111.4 . .
O8 C32 C31 100.9(3) . .
O8 C32 C33 109.4(3) . .
C31 C32 C33 110.3(5) . .
O8 C32 H32 111.9 . .
C31 C32 H32 111.9 . .
C33 C32 H32 111.9 . .
C34 C33 C32 101.8(4) . .
C34 C33 C77 117.5(4) . .
C32 C33 C77 114.3(4) . .
C34 C33 C78 110.1(4) . .
C32 C33 C78 106.3(4) . .
C77 C33 C78 106.4(4) . .
C35 C34 C30 120.9(5) . .
C35 C34 C33 126.0(4) . .
C30 C34 C33 113.1(5) . .
C34 C35 C36 117.5(5) . .
C34 C35 H35 121.3 . .
C36 C35 H35 121.3 . .
C35 C36 C28 121.8(6) . .
C35 C36 C25 128.1(6) . .
C28 C36 C25 110.1(7) . .
C38 C37 N1 111.8(5) . .
C38 C37 C4 132.0(6) . .
N1 C37 C4 116.1(5) . .
C37 C38 C39 110.2(6) . .
C37 C38 H38 124.9 . .
C39 C38 H38 124.9 . .
C38 C39 C40 141.7(5) . .
C38 C39 O13 104.5(4) . .
C40 C39 O13 113.2(4) . .
O14 C40 C39 105.1(4) . .
O14 C40 H40A 110.7 . .
C39 C40 H40A 110.7 . .
O14 C40 H40B 110.7 . .
C39 C40 H40B 110.7 . .
H40A C40 H40B 108.8 . .
C42 C41 O14 122.0(3) . .
C42 C41 C45 122.9(3) . 5_556
O14 C41 C45 115.1(3) . 5_556
C41 C42 C43 118.2(3) . .
C41 C42 H42 120.9 . .
C43 C42 H42 120.9 . .
C43 C43 C42 119.3(4) 5_556 .
C43 C43 C44 121.0(4) 5_556 .
C42 C43 C44 119.7(3) . .
C45 C44 C43 117.7(3) . .
C45 C44 B5 116.8(3) . .
C43 C44 B5 125.2(3) . .
C44 C45 C41 120.9(3) . 5_556
C44 C45 H45 119.6 . .
C41 C45 H45 119.6 5_556 .
N2 C46 C47 110.1(3) . .
N2 C46 C10 121.3(3) . .
C47 C46 C10 128.5(3) . .
C48 C47 C46 103.9(3) . .
C48 C47 H47 128.0 . .
C46 C47 H47 128.0 . .
O15 C48 C47 111.3(3) . .
O15 C48 C49 114.5(3) . .
C47 C48 C49 134.2(3) . .
O16 C49 C48 108.3(3) . .
O16 C49 H49A 110.0 . .
C48 C49 H49A 110.0 . .
O16 C49 H49B 110.0 . .
C48 C49 H49B 110.0 . .
H49A C49 H49B 108.4 . .
O16 C50 C51 122.5(3) . .
O16 C50 C54 116.5(3) . .
C51 C50 C54 121.0(3) . .
C50 C51 C52 119.9(3) . .
C50 C51 H51 120.1 . .
C52 C51 H51 120.1 . .
C51 C52 C53 121.5(3) . 5_556
C51 C52 C52 118.9(4) . 5_556
C53 C52 C52 119.6(4) 5_556 5_556
C54 C53 C52 118.9(3) . 5_556
C54 C53 B6 117.7(3) . .
C52 C53 B6 123.2(3) 5_556 .
C53 C54 C50 121.6(3) . .
C53 C54 H54 119.2 . .
C50 C54 H54 119.2 . .
O9 C55 C66 111.7(3) . .
O9 C55 C56 105.3(2) . .
C66 C55 C56 104.2(3) . .
O9 C55 H55 111.7 . .
C66 C55 H55 111.7 . .
C56 C55 H55 111.7 . .
O10 C56 C57 112.4(3) . .
O10 C56 C55 102.1(3) . .
C57 C56 C55 106.3(3) . .
O10 C56 H56 111.8 . .
C57 C56 H56 111.8 . .
C55 C56 H56 111.8 . .
C58 C57 C68 110.5(3) . .
C58 C57 C56 103.0(3) . .
C68 C57 C56 108.4(3) . .
C58 C57 C67 114.0(3) . .
C68 C57 C67 108.1(3) . .
C56 C57 C67 112.7(3) . .
C59 C58 C66 120.6(3) . .
C59 C58 C57 128.4(3) . .
C66 C58 C57 111.0(3) . .
C58 C59 C60 117.7(3) . .
C58 C59 H59 121.1 . .
C60 C59 H59 121.1 . .
C59 C60 C64 121.7(3) . .
C59 C60 C61 127.5(3) . .
C64 C60 C61 110.7(3) . .
O11 C61 C60 111.7(3) . .
O11 C61 C62 105.5(3) . .
C60 C61 C62 103.4(3) . .
O11 C61 H61 111.9 . .
C60 C61 H61 111.9 . .
C62 C61 H61 111.9 . .
O12 C62 C63 113.0(3) . .
O12 C62 C61 101.5(3) . .
C63 C62 C61 107.3(3) . .
O12 C62 H62 111.5 . .
C63 C62 H62 111.5 . .
C61 C62 H62 111.5 . .
C64 C63 C69 114.6(3) . .
C64 C63 C70 109.6(3) . .
C69 C63 C70 109.9(3) . .
C64 C63 C62 102.7(3) . .
C69 C63 C62 112.0(3) . .
C70 C63 C62 107.7(3) . .
C60 C64 C65 120.0(3) . .
C60 C64 C63 112.5(3) . .
C65 C64 C63 127.5(3) . .
C66 C65 C64 118.0(3) . .
C66 C65 H65 121.0 . .
C64 C65 H65 121.0 . .
C65 C66 C58 122.0(3) . .
C65 C66 C55 126.4(3) . .
C58 C66 C55 111.2(3) . .
C57 C67 H67A 109.5 . .
C57 C67 H67B 109.5 . .
H67A C67 H67B 109.5 . .
C57 C67 H67C 109.5 . .
H67A C67 H67C 109.5 . .
H67B C67 H67C 109.5 . .
C57 C68 H68A 109.5 . .
C57 C68 H68B 109.5 . .
H68A C68 H68B 109.5 . .
C57 C68 H68C 109.5 . .
H68A C68 H68C 109.5 . .
H68B C68 H68C 109.5 . .
C63 C69 H69A 109.5 . .
C63 C69 H69B 109.5 . .
H69A C69 H69B 109.5 . .
C63 C69 H69C 109.5 . .
H69A C69 H69C 109.5 . .
H69B C69 H69C 109.5 . .
C63 C70 H70A 109.5 . .
C63 C70 H70B 109.5 . .
H70A C70 H70B 109.5 . .
C63 C70 H70C 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
C15 C71 H71A 109.5 . .
C15 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C15 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C15 C72 H72A 109.5 . .
C15 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C15 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C21 C73 H73A 109.5 . .
C21 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C21 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C21 C74 H74A 109.5 . .
C21 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C21 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C27 C75 H75A 109.5 . .
C27 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C27 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
C27 C76 H76A 109.5 . .
C27 C76 H76B 109.5 . .
H76A C76 H76B 109.5 . .
C27 C76 H76C 109.5 . .
H76A C76 H76C 109.5 . .
H76B C76 H76C 109.5 . .
C33 C77 H77A 109.5 . .
C33 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C33 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C33 C78 H78A 109.5 . .
C33 C78 H78B 109.5 . .
H78A C78 H78B 109.5 . .
C33 C78 H78C 109.5 . .
H78A C78 H78C 109.5 . .
H78B C78 H78C 109.5 . .
O1 B1 O2 113.9(5) . .
O1 B1 C2 125.2(4) . .
O2 B1 C2 120.6(4) . .
O4 B2 O3 112.6(4) . .
O4 B2 C12 124.7(4) . .
O3 B2 C12 122.4(4) . .
O5 B3 O6 113.2(6) . .
O5 B3 C6 125.4(6) . .
O6 B3 C6 121.0(6) . .
O7 B4 O8 114.7(4) . .
O7 B4 C8 124.2(5) . .
O8 B4 C8 120.8(6) . .
O10 B5 O9 113.9(3) . .
O10 B5 C44 125.3(3) . .
O9 B5 C44 120.6(3) . .
O11 B6 O12 111.7(3) . .
O11 B6 C53 122.4(3) . .
O12 B6 C53 125.9(3) . .
C37 N1 O13 104.5(4) . .
C46 N2 O15 106.8(3) . .
B1 O1 C13 105.5(4) . .
B1 O2 C14 109.6(4) . .
B2 O3 C19 106.8(3) . .
B2 O4 C20 109.0(3) . .
B3 O5 C25 105.8(5) . .
B3 O6 C26 108.8(5) . .
B4 O7 C31 106.1(4) . .
B4 O8 C32 106.3(4) . .
B5 O9 C55 106.0(3) . .
B5 O10 C56 109.5(3) . .
B6 O11 C61 107.3(3) . .
B6 O12 C62 111.2(3) . .
N1 O13 C39 108.8(4) . .
C41 O14 C40 119.9(3) . .
C48 O15 N2 107.9(3) . .
C50 O16 C49 116.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.365(6) .
C1 C6 1.422(7) .
C1 H1 0.9500 .
C2 C3 1.376(5) .
C2 B1 1.573(7) .
C3 C4 1.461(7) .
C3 H3 0.9500 .
C4 C5 1.368(6) .
C4 C37 1.465(6) .
C5 C6 1.384(6) .
C5 H5 0.9500 .
C6 B3 1.553(8) .
C7 C12 1.380(5) .
C7 C8 1.394(6) .
C7 H7 0.9500 .
C8 C9 1.370(6) .
C8 B4 1.574(7) .
C9 C10 1.417(5) .
C9 H9 0.9500 .
C10 C11 1.394(5) .
C10 C46 1.448(5) .
C11 C12 1.398(5) .
C11 H11 0.9500 .
C12 B2 1.507(7) .
C13 O1 1.439(6) .
C13 C24 1.530(7) .
C13 C14 1.560(6) .
C13 H13 1.0000 .
C14 O2 1.451(5) .
C14 C15 1.547(7) .
C14 H14 1.0000 .
C15 C71 1.484(6) .
C15 C72 1.494(6) .
C15 C16 1.535(5) .
C16 C24 1.361(6) .
C16 C17 1.426(6) .
C17 C18 1.371(6) .
C17 H17 0.9500 .
C18 C22 1.403(6) .
C18 C19 1.533(7) .
C19 O3 1.443(6) .
C19 C20 1.538(6) .
C19 H19 1.0000 .
C20 O4 1.479(5) .
C20 C21 1.526(7) .
C20 H20 1.0000 .
C21 C73 1.511(6) .
C21 C74 1.543(6) .
C21 C22 1.558(6) .
C22 C23 1.379(6) .
C23 C24 1.360(5) .
C23 H23 0.9500 .
C25 C36 1.452(9) .
C25 O5 1.510(7) .
C25 C26 1.559(9) .
C25 H25 1.0000 .
C26 O6 1.421(6) .
C26 C27 1.435(10) .
C26 H26 1.0000 .
C27 C28 1.456(9) .
C27 C76 1.600(8) .
C27 C75 1.644(10) .
C28 C36 1.403(8) .
C28 C29 1.414(9) .
C29 C30 1.339(7) .
C29 H29 0.9500 .
C30 C34 1.404(6) .
C30 C31 1.500(7) .
C31 O7 1.395(5) .
C31 C32 1.506(7) .
C31 H31 1.0000 .
C32 O8 1.497(5) .
C32 C33 1.532(6) .
C32 H32 1.0000 .
C33 C34 1.448(7) .
C33 C77 1.558(6) .
C33 C78 1.590(6) .
C34 C35 1.378(7) .
C35 C36 1.401(8) .
C35 H35 0.9500 .
C37 C38 1.353(6) .
C37 N1 1.390(7) .
C38 C39 1.383(7) .
C38 H38 0.9500 .
C39 C40 1.422(6) .
C39 O13 1.463(6) .
C40 O14 1.407(5) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.369(5) .
C41 O14 1.384(4) .
C41 C45 1.398(5) 5_556
C42 C43 1.440(5) .
C42 H42 0.9500 .
C43 C43 1.403(7) 5_556
C43 C44 1.449(4) .
C44 C45 1.382(5) .
C44 B5 1.557(5) .
C45 C41 1.399(5) 5_556
C45 H45 0.9500 .
C46 N2 1.317(5) .
C46 C47 1.437(5) .
C47 C48 1.352(5) .
C47 H47 0.9500 .
C48 O15 1.336(4) .
C48 C49 1.495(5) .
C49 O16 1.401(4) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 O16 1.383(4) .
C50 C51 1.396(5) .
C50 C54 1.410(5) .
C51 C52 1.417(4) .
C51 H51 0.9500 .
C52 C53 1.442(4) 5_556
C52 C52 1.454(6) 5_556
C53 C54 1.379(4) .
C53 C52 1.442(4) 5_556
C53 B6 1.526(5) .
C54 H54 0.9500 .
C55 O9 1.448(4) .
C55 C66 1.487(5) .
C55 C56 1.574(5) .
C55 H55 1.0000 .
C56 O10 1.443(4) .
C56 C57 1.543(5) .
C56 H56 1.0000 .
C57 C58 1.524(5) .
C57 C68 1.532(5) .
C57 C67 1.544(5) .
C58 C59 1.385(5) .
C58 C66 1.405(5) .
C59 C60 1.399(5) .
C59 H59 0.9500 .
C60 C64 1.402(5) .
C60 C61 1.503(5) .
C61 O11 1.465(4) .
C61 C62 1.571(5) .
C61 H61 1.0000 .
C62 O12 1.449(4) .
C62 C63 1.547(5) .
C62 H62 1.0000 .
C63 C64 1.504(5) .
C63 C69 1.542(6) .
C63 C70 1.547(5) .
C64 C65 1.403(5) .
C65 C66 1.378(5) .
C65 H65 0.9500 .
C67 H67A 0.9800 .
C67 H67B 0.9800 .
C67 H67C 0.9800 .
C68 H68A 0.9800 .
C68 H68B 0.9800 .
C68 H68C 0.9800 .
C69 H69A 0.9800 .
C69 H69B 0.9800 .
C69 H69C 0.9800 .
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 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
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 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 H76A 0.9800 .
C76 H76B 0.9800 .
C76 H76C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 H78A 0.9800 .
C78 H78B 0.9800 .
C78 H78C 0.9800 .
B1 O1 1.338(6) .
B1 O2 1.374(5) .
B2 O4 1.390(6) .
B2 O3 1.402(5) .
B3 O5 1.357(8) .
B3 O6 1.413(8) .
B4 O7 1.342(8) .
B4 O8 1.390(7) .
B5 O10 1.359(5) .
B5 O9 1.382(4) .
B6 O11 1.379(4) .
B6 O12 1.381(5) .
N1 O13 1.423(5) .
N2 O15 1.405(4) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.054 0.149 0.010 8861 2305 ' '
