#------------------------------------------------------------------------------
#$Date: 2019-11-24 14:50:37 +0200 (Sun, 24 Nov 2019) $
#$Revision: 238234 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/49/1554950.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_1554950
loop_
_publ_author_name
'Danjo, Hiroshi'
'Hashimoto, Yuhki'
'Kidena, Yuki'
'Nogamine, Ayumi'
'Katagiri, Kosuke'
'Kawahata, Masatoshi'
'Miyazawa, Toshifumi'
'Yamaguchi, Kentaro'
_publ_section_title
;
 Nestable Tetrakis(spiroborate) Nanocycles.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2154
_journal_page_last               2157
_journal_paper_doi               10.1021/acs.orglett.5b00747
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C152.5 H199 B4 N7 O23'
_chemical_formula_weight         2541.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.94(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.705(2)
_cell_length_b                   28.512(6)
_cell_length_c                   22.406(5)
_cell_measurement_reflns_used    6555
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.528
_cell_measurement_theta_min      1.608
_cell_volume                     7387(3)
_computing_cell_refinement       HKL2000
_computing_data_collection       HKL2000
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Ortep-3 for Windows'
_computing_publication_material  Yadokari-XG
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.742
_diffrn_measured_fraction_theta_max 0.742
_diffrn_measurement_device_type  'MX225HE (Rayonix)'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.742
_diffrn_reflns_Laue_measured_fraction_max 0.742
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6555
_diffrn_reflns_point_group_measured_fraction_full 0.742
_diffrn_reflns_point_group_measured_fraction_max 0.742
_diffrn_reflns_theta_full        24.528
_diffrn_reflns_theta_max         24.528
_diffrn_reflns_theta_min         1.608
_diffrn_source                   'SPring-8 BL38B1 beamline'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_description       plate
_exptl_crystal_F_000             2734
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.044(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   2.579
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         6416
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      2.617
_refine_ls_R_factor_all          0.1905
_refine_ls_R_factor_gt           0.1828
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4757
_refine_ls_wR_factor_ref         0.5029
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5228
_reflns_number_total             6416
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ol5b00747_si_002.cif
_cod_data_source_block           14B02kdn_01
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C152.50 H199 B4 N7 O23'
_cod_database_code               1554950
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.6813(8) 0.1363(3) 0.1403(4) 0.233(3) Uani 1 1 d . . .
C2 C 0.6191(7) 0.1522(3) 0.1820(4) 0.225(2) Uani 1 1 d . . .
C3 C 0.5736(7) 0.1975(3) 0.1843(4) 0.226(2) Uani 1 1 d . . .
C4 C 0.5873(7) 0.2297(3) 0.1409(4) 0.231(2) Uani 1 1 d . . .
H1 H 0.5579 0.2600 0.1422 0.277 Uiso 1 1 calc R U .
C5 C 0.6478(7) 0.2157(3) 0.0938(4) 0.226(2) Uani 1 1 d . . .
C6 C 0.6628(8) 0.2472(3) 0.0461(4) 0.241(3) Uani 1 1 d . . .
H2 H 0.6334 0.2775 0.0467 0.289 Uiso 1 1 calc R U .
C7 C 0.7177(9) 0.2344(4) 0.0010(5) 0.253(3) Uani 1 1 d . . .
H3 H 0.7283 0.2562 -0.0286 0.303 Uiso 1 1 calc R U .
C8 C 0.7602(8) 0.1883(4) -0.0026(4) 0.242(3) Uani 1 1 d . . .
H4 H 0.7963 0.1794 -0.0350 0.291 Uiso 1 1 calc R U .
C9 C 0.7473(7) 0.1568(3) 0.0424(4) 0.235(3) Uani 1 1 d . . .
H5 H 0.7755 0.1265 0.0399 0.282 Uiso 1 1 calc R U .
C10 C 0.6942(7) 0.1686(3) 0.0910(4) 0.226(2) Uani 1 1 d . . .
C11 C 0.7319(7) 0.0884(3) 0.1422(3) 0.225(2) Uani 1 1 d . . .
C12 C 0.6615(7) 0.0498(3) 0.1511(3) 0.231(2) Uani 1 1 d . . .
H6 H 0.5846 0.0543 0.1556 0.277 Uiso 1 1 calc R U .
C13 C 0.7079(7) 0.0051(3) 0.1532(3) 0.230(2) Uani 1 1 d . . .
H7 H 0.6618 -0.0200 0.1611 0.276 Uiso 1 1 calc R U .
C14 C 0.8200(8) -0.0038(3) 0.1439(4) 0.235(3) Uani 1 1 d . . .
C15 C 0.8896(8) 0.0350(3) 0.1373(4) 0.235(3) Uani 1 1 d . . .
H8 H 0.9668 0.0306 0.1333 0.283 Uiso 1 1 calc R U .
C16 C 0.8452(8) 0.0794(3) 0.1367(4) 0.236(3) Uani 1 1 d . . .
H9 H 0.8937 0.1046 0.1323 0.283 Uiso 1 1 calc R U .
C17 C 0.8661(7) -0.0538(3) 0.1451(4) 0.234(3) Uani 1 1 d . . .
C18 C 0.8661(8) -0.0811(3) 0.1934(4) 0.231(3) Uani 1 1 d . . .
C19 C 0.9102(7) -0.1276(3) 0.1981(4) 0.230(2) Uani 1 1 d . . .
C20 C 0.9493(8) -0.1484(3) 0.1501(5) 0.242(3) Uani 1 1 d . . .
H10 H 0.9776 -0.1789 0.1523 0.291 Uiso 1 1 calc R U .
C21 C 0.9445(8) -0.1203(4) 0.0952(5) 0.244(3) Uani 1 1 d . . .
C22 C 0.9788(9) -0.1408(4) 0.0437(6) 0.258(3) Uani 1 1 d . . .
H11 H 1.0048 -0.1717 0.0452 0.310 Uiso 1 1 calc R U .
C23 C 0.9741(9) -0.1159(4) -0.0085(5) 0.257(3) Uani 1 1 d . . .
H12 H 0.9986 -0.1293 -0.0422 0.309 Uiso 1 1 calc R U .
C24 C 0.9319(9) -0.0697(4) -0.0109(5) 0.260(3) Uani 1 1 d . . .
H13 H 0.9278 -0.0527 -0.0466 0.312 Uiso 1 1 calc R U .
C25 C 0.8973(8) -0.0499(4) 0.0376(5) 0.246(3) Uani 1 1 d . . .
H14 H 0.8683 -0.0195 0.0345 0.295 Uiso 1 1 calc R U .
C26 C 0.9034(7) -0.0735(3) 0.0929(4) 0.235(3) Uani 1 1 d . . .
C27 C 0.4176(8) 0.1350(3) 0.3347(4) 0.227(2) Uani 1 1 d . . .
C28 C 0.5230(7) 0.1506(3) 0.3682(4) 0.220(2) Uani 1 1 d . . .
C29 C 0.5419(7) 0.1505(3) 0.4300(4) 0.224(2) Uani 1 1 d . . .
H15 H 0.6134 0.1590 0.4515 0.268 Uiso 1 1 calc R U .
C30 C 0.4510(7) 0.1372(3) 0.4600(4) 0.223(2) Uani 1 1 d . . .
C31 C 0.4677(9) 0.1380(3) 0.5269(4) 0.229(2) Uani 1 1 d . . .
C32 C 0.3680(7) 0.1279(3) 0.5575(4) 0.223(2) Uani 1 1 d . . .
C33 C 0.3804(8) 0.1345(3) 0.6206(4) 0.230(2) Uani 1 1 d . . .
H16 H 0.4506 0.1444 0.6421 0.276 Uiso 1 1 calc R U .
C34 C 0.2883(8) 0.1261(3) 0.6497(4) 0.227(2) Uani 1 1 d . . .
C35 C 0.1824(8) 0.1114(3) 0.6166(4) 0.231(2) Uani 1 1 d . . .
C36 C 0.1658(7) 0.1055(3) 0.5538(4) 0.228(2) Uani 1 1 d . . .
H17 H 0.0952 0.0959 0.5325 0.273 Uiso 1 1 calc R U .
C37 C 0.2611(7) 0.1148(3) 0.5246(4) 0.222(2) Uani 1 1 d . . .
C38 C 0.2454(7) 0.1105(3) 0.4591(4) 0.226(2) Uani 1 1 d . . .
C39 C 0.3431(7) 0.1231(3) 0.4256(4) 0.222(2) Uani 1 1 d . . .
C40 C 0.3255(7) 0.1218(3) 0.3639(4) 0.225(2) Uani 1 1 d . . .
H18 H 0.2550 0.1124 0.3421 0.270 Uiso 1 1 calc R U .
O1 O 0.5958(5) 0.12711(19) 0.2306(3) 0.2346(18) Uani 1 1 d . . .
O2 O 0.5211(5) 0.20276(19) 0.2325(3) 0.2390(18) Uani 1 1 d . . .
O3 O 0.8287(5) -0.06980(19) 0.2459(3) 0.2409(19) Uani 1 1 d . . .
O4 O 0.9000(5) -0.1462(2) 0.2520(3) 0.2433(19) Uani 1 1 d . . .
O5 O 0.4187(5) 0.13835(19) 0.2748(2) 0.2340(18) Uani 1 1 d . . .
O6 O 0.5950(5) 0.16386(18) 0.3304(2) 0.2304(17) Uani 1 1 d . . .
O7 O 0.5633(6) 0.1457(2) 0.5564(3) 0.2425(18) Uani 1 1 d . . .
O8 O 0.2798(5) 0.12884(18) 0.7083(3) 0.2335(18) Uani 1 1 d . . .
O9 O 0.1027(5) 0.10340(19) 0.6535(3) 0.2413(18) Uani 1 1 d . . .
O10 O 0.1537(6) 0.0971(2) 0.4296(3) 0.2475(19) Uani 1 1 d . . .
B1 B 0.5348(10) 0.1579(4) 0.2679(5) 0.232(3) Uani 1 1 d . . .
B2 B 0.1616(10) 0.1129(4) 0.7152(5) 0.236(3) Uani 1 1 d . . .
C1A C -0.1418(13) 0.3960(5) 0.8543(6) 0.343(9) Uani 1 1 d D . .
H37 H -0.2023 0.3819 0.8735 0.412 Uiso 1 1 calc R U .
H38 H -0.0731 0.3944 0.8847 0.412 Uiso 1 1 calc R U .
C2A C -0.1163(12) 0.3541(11) 0.8073(7) 0.48(2) Uani 1 1 d D . .
H39 H -0.1888 0.3465 0.7819 0.579 Uiso 1 1 calc R U .
H40 H -0.0652 0.3668 0.7811 0.579 Uiso 1 1 calc R U .
C3A C -0.061(4) 0.3068(9) 0.8356(17) 0.54(3) Uani 1 1 d . U .
H41 H -0.1063 0.2924 0.8635 0.647 Uiso 1 1 calc R U .
H42 H 0.0187 0.3105 0.8547 0.647 Uiso 1 1 calc R U .
C4A C -0.074(5) 0.2778(13) 0.768(2) 0.63(3) Uani 1 1 d D U .
H134 H -0.0438 0.2466 0.7743 0.946 Uiso 1 1 calc R U .
H135 H -0.1535 0.2764 0.7499 0.946 Uiso 1 1 calc R U .
H136 H -0.0305 0.2942 0.7412 0.946 Uiso 1 1 calc R U .
C11A C -0.1388(16) 0.4723(5) 0.9141(7) 0.374(12) Uani 1 1 d D . .
H19 H -0.1314 0.5059 0.9093 0.449 Uiso 1 1 calc R U .
H20 H -0.0661 0.4599 0.9348 0.449 Uiso 1 1 calc R U .
C12A C -0.2490(15) 0.4593(8) 0.9520(8) 0.387(12) Uani 1 1 d D . .
H21 H -0.3214 0.4734 0.9335 0.465 Uiso 1 1 calc R U .
H22 H -0.2590 0.4258 0.9564 0.465 Uiso 1 1 calc R U .
C13A C -0.1978(15) 0.4838(6) 1.0147(5) 0.313(5) Uani 1 1 d . . .
H23 H -0.1322 0.4671 1.0365 0.375 Uiso 1 1 calc R U .
H24 H -0.1779 0.5165 1.0098 0.375 Uiso 1 1 calc R U .
C14A C -0.307(2) 0.4778(9) 1.0427(12) 0.421(14) Uani 1 1 d . . .
H25 H -0.2949 0.4908 1.0827 0.632 Uiso 1 1 calc R U .
H26 H -0.3699 0.4938 1.0185 0.632 Uiso 1 1 calc R U .
H27 H -0.3248 0.4451 1.0447 0.632 Uiso 1 1 calc R U .
C21A C -0.2939(11) 0.4500(5) 0.8249(5) 0.289(4) Uani 1 1 d . . .
H28 H -0.2961 0.4360 0.7853 0.346 Uiso 1 1 calc R U .
H29 H -0.3394 0.4303 0.8475 0.346 Uiso 1 1 calc R U .
C22A C -0.347(2) 0.4935(4) 0.8174(5) 0.360(11) Uani 1 1 d . . .
H30 H -0.2991 0.5124 0.7951 0.432 Uiso 1 1 calc R U .
H31 H -0.3401 0.5071 0.8574 0.432 Uiso 1 1 calc R U .
C23A C -0.4718(10) 0.5019(7) 0.7876(5) 0.299(6) Uani 1 1 d . . .
H32 H -0.4776 0.4865 0.7487 0.359 Uiso 1 1 calc R U .
H33 H -0.5177 0.4831 0.8111 0.359 Uiso 1 1 calc R U .
C24A C -0.532(2) 0.5413(7) 0.7761(8) 0.357(9) Uani 1 1 d . . .
H34 H -0.6091 0.5338 0.7567 0.535 Uiso 1 1 calc R U .
H35 H -0.5361 0.5575 0.8132 0.535 Uiso 1 1 calc R U .
H36 H -0.4953 0.5609 0.7500 0.535 Uiso 1 1 calc R U .
C31A C -0.0922(12) 0.4730(5) 0.8115(7) 0.301(5) Uani 1 1 d . . .
H46 H -0.1019 0.4554 0.7740 0.362 Uiso 1 1 calc R U .
H47 H -0.1202 0.5045 0.8020 0.362 Uiso 1 1 calc R U .
C32A C 0.0211(16) 0.4754(7) 0.8331(8) 0.376(10) Uani 1 1 d . . .
H48 H 0.0461 0.4450 0.8496 0.451 Uiso 1 1 calc R U .
H49 H 0.0322 0.4977 0.8661 0.451 Uiso 1 1 calc R U .
C33A C 0.106(2) 0.4906(7) 0.7838(7) 0.351(7) Uani 1 1 d . . .
H50 H 0.1670 0.4679 0.7825 0.422 Uiso 1 1 calc R U .
H51 H 0.0621 0.4944 0.7435 0.422 Uiso 1 1 calc R U .
C34A C 0.154(3) 0.5384(9) 0.811(2) 0.55(3) Uani 1 1 d . . .
H131 H 0.2054 0.5514 0.7857 0.831 Uiso 1 1 calc R U .
H132 H 0.0908 0.5597 0.8122 0.831 Uiso 1 1 calc R U .
H133 H 0.1947 0.5336 0.8508 0.831 Uiso 1 1 calc R U .
N1A N -0.1731(9) 0.4492(3) 0.8559(4) 0.292(4) Uani 1 1 d D . .
C1B C 0.3994(13) 0.3551(4) 1.3850(5) 0.287(5) Uani 1 1 d . . .
H55 H 0.4098 0.3731 1.3495 0.344 Uiso 1 1 calc R U .
H56 H 0.3224 0.3618 1.3937 0.344 Uiso 1 1 calc R U .
C2B C 0.4860(18) 0.3716(6) 1.4372(6) 0.351(8) Uani 1 1 d . . .
H57 H 0.5634 0.3702 1.4268 0.422 Uiso 1 1 calc R U .
H58 H 0.4835 0.3516 1.4720 0.422 Uiso 1 1 calc R U .
C3B C 0.456(3) 0.4219(8) 1.4516(12) 0.56(2) Uani 1 1 d . U .
H59 H 0.4540 0.4411 1.4158 0.667 Uiso 1 1 calc R U .
H60 H 0.3798 0.4227 1.4636 0.667 Uiso 1 1 calc R U .
C4B C 0.543(4) 0.4410(12) 1.5011(15) 0.64(3) Uani 1 1 d . U .
H128 H 0.5223 0.4727 1.5096 0.959 Uiso 1 1 calc R U .
H129 H 0.5437 0.4222 1.5367 0.959 Uiso 1 1 calc R U .
H130 H 0.6177 0.4406 1.4890 0.959 Uiso 1 1 calc R U .
C11B C 0.3908(16) 0.2718(5) 1.4224(6) 0.329(7) Uani 1 1 d . . .
H64 H 0.4543 0.2780 1.4548 0.395 Uiso 1 1 calc R U .
H65 H 0.3976 0.2394 1.4103 0.395 Uiso 1 1 calc R U .
C12B C 0.2796(19) 0.2768(6) 1.4478(8) 0.367(10) Uani 1 1 d . . .
H66 H 0.2157 0.2638 1.4198 0.441 Uiso 1 1 calc R U .
H67 H 0.2637 0.3096 1.4544 0.441 Uiso 1 1 calc R U .
C13B C 0.295(3) 0.2492(6) 1.5091(11) 0.47(2) Uani 1 1 d . . .
H68 H 0.3006 0.2160 1.5001 0.567 Uiso 1 1 calc R U .
H69 H 0.3683 0.2584 1.5325 0.567 Uiso 1 1 calc R U .
C14B C 0.217(4) 0.2541(9) 1.5426(13) 0.52(3) Uani 1 1 d . . .
H88 H 0.2363 0.2355 1.5785 0.774 Uiso 1 1 calc R U .
H89 H 0.2118 0.2865 1.5535 0.774 Uiso 1 1 calc R U .
H90 H 0.1438 0.2439 1.5210 0.774 Uiso 1 1 calc R U .
C21B C 0.3094(10) 0.2934(3) 1.3180(5) 0.255(3) Uani 1 1 d . . .
H73 H 0.3249 0.3124 1.2842 0.306 Uiso 1 1 calc R U .
H74 H 0.2389 0.3054 1.3300 0.306 Uiso 1 1 calc R U .
C22B C 0.2828(16) 0.2409(4) 1.2930(8) 0.327(8) Uani 1 1 d . . .
H75 H 0.2421 0.2237 1.3206 0.392 Uiso 1 1 calc R U .
H76 H 0.3551 0.2247 1.2909 0.392 Uiso 1 1 calc R U .
C23B C 0.2044(12) 0.2420(4) 1.2260(9) 0.338(8) Uani 1 1 d . . .
H77 H 0.1383 0.2625 1.2261 0.406 Uiso 1 1 calc R U .
H78 H 0.2498 0.2537 1.1965 0.406 Uiso 1 1 calc R U .
C24B C 0.164(2) 0.1918(7) 1.2103(8) 0.377(9) Uani 1 1 d . . .
H91 H 0.1174 0.1914 1.1710 0.565 Uiso 1 1 calc R U .
H92 H 0.2300 0.1719 1.2102 0.565 Uiso 1 1 calc R U .
H93 H 0.1189 0.1807 1.2398 0.565 Uiso 1 1 calc R U .
C31B C 0.5241(10) 0.2923(4) 1.3527(5) 0.261(3) Uani 1 1 d . . .
H79 H 0.5822 0.2989 1.3875 0.313 Uiso 1 1 calc R U .
H80 H 0.5283 0.2590 1.3443 0.313 Uiso 1 1 calc R U .
C32B C 0.5556(11) 0.3187(5) 1.2995(6) 0.286(4) Uani 1 1 d . . .
H81 H 0.5511 0.3522 1.3064 0.344 Uiso 1 1 calc R U .
H82 H 0.5022 0.3109 1.2633 0.344 Uiso 1 1 calc R U .
C33B C 0.6785(15) 0.3054(7) 1.2915(10) 0.348(8) Uani 1 1 d . . .
H83 H 0.7253 0.3038 1.3311 0.417 Uiso 1 1 calc R U .
H84 H 0.6764 0.2741 1.2743 0.417 Uiso 1 1 calc R U .
C34B C 0.7336(19) 0.3345(9) 1.2559(17) 0.469(18) Uani 1 1 d . . .
H94 H 0.8098 0.3227 1.2541 0.704 Uiso 1 1 calc R U .
H95 H 0.6901 0.3357 1.2159 0.704 Uiso 1 1 calc R U .
H96 H 0.7391 0.3655 1.2730 0.704 Uiso 1 1 calc R U .
N1B N 0.4065(10) 0.3023(3) 1.3699(4) 0.276(3) Uani 1 1 d . . .
C1SA C -0.0990(17) 0.3260(7) 1.0301(8) 0.395(10) Uani 0.86(2) 1 d D U P
H111 H -0.0628 0.3019 1.0121 0.474 Uiso 0.86(2) 1 calc R U P
C2SA C -0.1598(18) 0.3540(10) 1.1216(14) 0.468(15) Uani 0.86(2) 1 d D U P
H112 H -0.1528 0.3443 1.1631 0.701 Uiso 0.86(2) 1 calc R U P
H113 H -0.1250 0.3843 1.1195 0.701 Uiso 0.86(2) 1 calc R U P
H114 H -0.2401 0.3556 1.1044 0.701 Uiso 0.86(2) 1 calc R U P
C3SA C -0.051(2) 0.2799(6) 1.1160(9) 0.395(12) Uani 0.86(2) 1 d D U P
H115 H -0.0578 0.2795 1.1582 0.592 Uiso 0.86(2) 1 calc R U P
H116 H -0.0889 0.2529 1.0965 0.592 Uiso 0.86(2) 1 calc R U P
H117 H 0.0294 0.2794 1.1117 0.592 Uiso 0.86(2) 1 calc R U P
N1SA N -0.1030(10) 0.3212(4) 1.0890(6) 0.307(6) Uani 0.86(2) 1 d D U P
O1SA O -0.1349(9) 0.3561(5) 0.9994(6) 0.346(7) Uani 0.86(2) 1 d D U P
C1SB C 0.2155(15) 0.4697(6) 0.6461(10) 0.245(7) Uani 0.478(18) 1 d D U P
H121 H 0.1493 0.4816 0.6586 0.294 Uiso 0.478(18) 1 calc R U P
C2SB C 0.337(3) 0.4063(10) 0.6202(14) 0.40(2) Uani 0.478(18) 1 d D U P
H122 H 0.3559 0.3745 0.6319 0.607 Uiso 0.478(18) 1 calc R U P
H123 H 0.3050 0.4073 0.5781 0.607 Uiso 0.478(18) 1 calc R U P
H124 H 0.4062 0.4251 0.6271 0.607 Uiso 0.478(18) 1 calc R U P
C3SB C 0.176(2) 0.3919(8) 0.6740(14) 0.303(11) Uani 0.478(18) 1 d D U P
H125 H 0.2115 0.3615 0.6791 0.454 Uiso 0.478(18) 1 calc R U P
H126 H 0.1549 0.4021 0.7117 0.454 Uiso 0.478(18) 1 calc R U P
H127 H 0.1081 0.3902 0.6440 0.454 Uiso 0.478(18) 1 calc R U P
N1SB N 0.255(2) 0.4243(8) 0.6552(13) 0.338(12) Uani 0.478(18) 1 d D U P
O1SB O 0.278(2) 0.4907(12) 0.6202(9) 0.440(18) Uani 0.478(18) 1 d D U P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0043 0.0021 '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 0.0022 0.0009 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0082 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0142 0.0079 '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 C10 116.3(8) . .
C2 C1 C11 122.9(7) . .
C10 C1 C11 120.8(8) . .
C1 C2 O1 125.1(8) . .
C1 C2 C3 125.7(8) . .
O1 C2 C3 109.2(7) . .
O2 C3 C4 128.4(8) . .
O2 C3 C2 111.1(8) . .
C4 C3 C2 120.5(8) . .
C3 C4 C5 117.8(8) . .
C3 C4 H1 121.1 . .
C5 C4 H1 121.1 . .
C4 C5 C6 120.8(8) . .
C4 C5 C10 121.8(7) . .
C6 C5 C10 117.3(8) . .
C7 C6 C5 121.7(9) . .
C7 C6 H2 119.1 . .
C5 C6 H2 119.1 . .
C6 C7 C8 120.9(8) . .
C6 C7 H3 119.5 . .
C8 C7 H3 119.5 . .
C9 C8 C7 119.1(8) . .
C9 C8 H4 120.5 . .
C7 C8 H4 120.5 . .
C8 C9 C10 122.2(9) . .
C8 C9 H5 118.9 . .
C10 C9 H5 118.9 . .
C9 C10 C5 118.6(7) . .
C9 C10 C1 123.7(8) . .
C5 C10 C1 117.7(8) . .
C16 C11 C12 117.5(7) . .
C16 C11 C1 123.6(8) . .
C12 C11 C1 118.9(8) . .
C13 C12 C11 119.3(7) . .
C13 C12 H6 120.4 . .
C11 C12 H6 120.4 . .
C14 C13 C12 122.7(8) . .
C14 C13 H7 118.6 . .
C12 C13 H7 118.6 . .
C13 C14 C15 117.0(8) . .
C13 C14 C17 120.7(8) . .
C15 C14 C17 122.1(8) . .
C16 C15 C14 120.5(8) . .
C16 C15 H8 119.8 . .
C14 C15 H8 119.8 . .
C15 C16 C11 122.8(8) . .
C15 C16 H9 118.6 . .
C11 C16 H9 118.6 . .
C18 C17 C26 118.3(8) . .
C18 C17 C14 121.0(8) . .
C26 C17 C14 120.6(8) . .
C17 C18 O3 127.4(8) . .
C17 C18 C19 124.0(8) . .
O3 C18 C19 108.6(7) . .
O4 C19 C20 128.6(8) . .
O4 C19 C18 110.7(7) . .
C20 C19 C18 120.5(8) . .
C19 C20 C21 116.8(8) . .
C19 C20 H10 121.6 . .
C21 C20 H10 121.6 . .
C22 C21 C26 120.0(9) . .
C22 C21 C20 119.0(10) . .
C26 C21 C20 121.0(9) . .
C23 C22 C21 120.5(10) . .
C23 C22 H11 119.7 . .
C21 C22 H11 119.7 . .
C22 C23 C24 119.3(9) . .
C22 C23 H12 120.3 . .
C24 C23 H12 120.3 . .
C25 C24 C23 120.8(9) . .
C25 C24 H13 119.6 . .
C23 C24 H13 119.6 . .
C24 C25 C26 122.1(9) . .
C24 C25 H14 118.9 . .
C26 C25 H14 118.9 . .
C25 C26 C21 117.2(8) . .
C25 C26 C17 123.6(9) . .
C21 C26 C17 119.2(9) . .
O5 C27 C40 127.8(8) . .
O5 C27 C28 111.3(7) . .
C40 C27 C28 120.8(8) . .
O6 C28 C29 128.6(8) . .
O6 C28 C27 109.7(7) . .
C29 C28 C27 121.7(8) . .
C28 C29 C30 118.2(7) . .
C28 C29 H15 120.9 . .
C30 C29 H15 120.9 . .
C29 C30 C39 119.5(7) . .
C29 C30 C31 119.5(8) . .
C39 C30 C31 121.0(8) . .
O7 C31 C32 120.5(8) . .
O7 C31 C30 120.9(8) . .
C32 C31 C30 118.6(8) . .
C37 C32 C33 120.5(8) . .
C37 C32 C31 121.0(8) . .
C33 C32 C31 118.4(8) . .
C34 C33 C32 119.4(8) . .
C34 C33 H16 120.3 . .
C32 C33 H16 120.3 . .
O8 C34 C33 130.2(8) . .
O8 C34 C35 110.1(8) . .
C33 C34 C35 119.7(9) . .
O9 C35 C36 126.3(9) . .
O9 C35 C34 111.1(8) . .
C36 C35 C34 122.6(9) . .
C35 C36 C37 116.8(8) . .
C35 C36 H17 121.6 . .
C37 C36 H17 121.6 . .
C32 C37 C36 120.9(7) . .
C32 C37 C38 121.1(8) . .
C36 C37 C38 117.9(8) . .
O10 C38 C37 122.1(7) . .
O10 C38 C39 118.3(8) . .
C37 C38 C39 119.6(8) . .
C40 C39 C30 122.3(7) . .
C40 C39 C38 119.4(7) . .
C30 C39 C38 118.3(7) . .
C39 C40 C27 117.4(8) . .
C39 C40 H18 121.3 . .
C27 C40 H18 121.3 . .
C2 O1 B1 108.4(6) . .
C3 O2 B1 107.9(6) . .
C18 O3 B2 107.7(6) . 3_656
C19 O4 B2 108.5(6) . 3_656
C27 O5 B1 106.2(6) . .
C28 O6 B1 108.3(6) . .
C34 O8 B2 107.3(7) . .
C35 O9 B2 106.0(7) . .
O1 B1 O6 113.9(8) . .
O1 B1 O5 111.5(7) . .
O6 B1 O5 104.5(7) . .
O1 B1 O2 103.4(7) . .
O6 B1 O2 113.4(7) . .
O5 B1 O2 110.3(7) . .
O4 B2 O9 113.4(8) 3_656 .
O4 B2 O8 113.3(8) 3_656 .
O9 B2 O8 105.4(7) . .
O4 B2 O3 103.8(6) 3_656 3_656
O9 B2 O3 112.1(8) . 3_656
O8 B2 O3 108.8(8) . 3_656
N1A C1A C2A 141.5(15) . .
N1A C1A H37 101.6 . .
C2A C1A H37 101.6 . .
N1A C1A H38 101.6 . .
C2A C1A H38 101.6 . .
H37 C1A H38 104.6 . .
C3A C2A C1A 117.5(16) . .
C3A C2A H39 107.9 . .
C1A C2A H39 107.9 . .
C3A C2A H40 107.9 . .
C1A C2A H40 107.9 . .
H39 C2A H40 107.2 . .
C2A C3A C4A 95(3) . .
C2A C3A H41 112.8 . .
C4A C3A H41 112.8 . .
C2A C3A H42 112.8 . .
C4A C3A H42 112.8 . .
H41 C3A H42 110.2 . .
C3A C4A H134 109.5 . .
C3A C4A H135 109.5 . .
H134 C4A H135 109.5 . .
C3A C4A H136 109.5 . .
H134 C4A H136 109.5 . .
H135 C4A H136 109.5 . .
N1A C11A C12A 103.0(13) . .
N1A C11A H19 111.2 . .
C12A C11A H19 111.2 . .
N1A C11A H20 111.2 . .
C12A C11A H20 111.2 . .
H19 C11A H20 109.1 . .
C13A C12A C11A 97.7(11) . .
C13A C12A H21 112.2 . .
C11A C12A H21 112.2 . .
C13A C12A H22 112.2 . .
C11A C12A H22 112.2 . .
H21 C12A H22 109.8 . .
C14A C13A C12A 95.1(17) . .
C14A C13A H23 112.7 . .
C12A C13A H23 112.7 . .
C14A C13A H24 112.7 . .
C12A C13A H24 112.7 . .
H23 C13A H24 110.2 . .
C13A C14A H25 109.5 . .
C13A C14A H26 109.5 . .
H25 C14A H26 109.5 . .
C13A C14A H27 109.5 . .
H25 C14A H27 109.5 . .
H26 C14A H27 109.5 . .
C22A C21A N1A 116.8(16) . .
C22A C21A H28 108.1 . .
N1A C21A H28 108.1 . .
C22A C21A H29 108.1 . .
N1A C21A H29 108.1 . .
H28 C21A H29 107.3 . .
C21A C22A C23A 125.1(19) . .
C21A C22A H30 106.0 . .
C23A C22A H30 106.0 . .
C21A C22A H31 106.0 . .
C23A C22A H31 106.0 . .
H30 C22A H31 106.3 . .
C24A C23A C22A 131.5(18) . .
C24A C23A H32 104.4 . .
C22A C23A H32 104.4 . .
C24A C23A H33 104.4 . .
C22A C23A H33 104.4 . .
H32 C23A H33 105.6 . .
C23A C24A H34 109.5 . .
C23A C24A H35 109.5 . .
H34 C24A H35 109.5 . .
C23A C24A H36 109.5 . .
H34 C24A H36 109.5 . .
H35 C24A H36 109.5 . .
C32A C31A N1A 116.1(12) . .
C32A C31A H46 108.3 . .
N1A C31A H46 108.3 . .
C32A C31A H47 108.3 . .
N1A C31A H47 108.3 . .
H46 C31A H47 107.4 . .
C31A C32A C33A 115.7(15) . .
C31A C32A H48 108.3 . .
C33A C32A H48 108.3 . .
C31A C32A H49 108.3 . .
C33A C32A H49 108.3 . .
H48 C32A H49 107.4 . .
C34A C33A C32A 100.9(14) . .
C34A C33A H50 111.6 . .
C32A C33A H50 111.6 . .
C34A C33A H51 111.6 . .
C32A C33A H51 111.6 . .
H50 C33A H51 109.4 . .
C33A C34A H131 109.5 . .
C33A C34A H132 109.5 . .
H131 C34A H132 109.5 . .
C33A C34A H133 109.5 . .
H131 C34A H133 109.5 . .
H132 C34A H133 109.5 . .
C11A N1A C21A 121.5(12) . .
C11A N1A C1A 115.1(9) . .
C21A N1A C1A 102.5(10) . .
C11A N1A C31A 104.7(11) . .
C21A N1A C31A 108.3(9) . .
C1A N1A C31A 103.3(9) . .
C2B C1B N1B 114.9(10) . .
C2B C1B H55 108.5 . .
N1B C1B H55 108.5 . .
C2B C1B H56 108.5 . .
N1B C1B H56 108.5 . .
H55 C1B H56 107.5 . .
C1B C2B C3B 108.0(12) . .
C1B C2B H57 110.1 . .
C3B C2B H57 110.1 . .
C1B C2B H58 110.1 . .
C3B C2B H58 110.1 . .
H57 C2B H58 108.4 . .
C4B C3B C2B 110.6(16) . .
C4B C3B H59 109.5 . .
C2B C3B H59 109.5 . .
C4B C3B H60 109.5 . .
C2B C3B H60 109.5 . .
H59 C3B H60 108.1 . .
C3B C4B H128 109.5 . .
C3B C4B H129 109.5 . .
H128 C4B H129 109.5 . .
C3B C4B H130 109.5 . .
H128 C4B H130 109.5 . .
H129 C4B H130 109.5 . .
N1B C11B C12B 117.4(10) . .
N1B C11B H64 107.9 . .
C12B C11B H64 107.9 . .
N1B C11B H65 107.9 . .
C12B C11B H65 107.9 . .
H64 C11B H65 107.2 . .
C11B C12B C13B 107.2(15) . .
C11B C12B H66 110.3 . .
C13B C12B H66 110.3 . .
C11B C12B H67 110.3 . .
C13B C12B H67 110.3 . .
H66 C12B H67 108.5 . .
C14B C13B C12B 118(2) . .
C14B C13B H68 107.9 . .
C12B C13B H68 107.9 . .
C14B C13B H69 107.9 . .
C12B C13B H69 107.9 . .
H68 C13B H69 107.2 . .
C13B C14B H88 109.5 . .
C13B C14B H89 109.5 . .
H88 C14B H89 109.5 . .
C13B C14B H90 109.5 . .
H88 C14B H90 109.5 . .
H89 C14B H90 109.5 . .
N1B C21B C22B 120.2(10) . .
N1B C21B H73 107.3 . .
C22B C21B H73 107.3 . .
N1B C21B H74 107.3 . .
C22B C21B H74 107.3 . .
H73 C21B H74 106.9 . .
C21B C22B C23B 110.5(9) . .
C21B C22B H75 109.5 . .
C23B C22B H75 109.5 . .
C21B C22B H76 109.5 . .
C23B C22B H76 109.5 . .
H75 C22B H76 108.1 . .
C24B C23B C22B 107.6(13) . .
C24B C23B H77 110.2 . .
C22B C23B H77 110.2 . .
C24B C23B H78 110.2 . .
C22B C23B H78 110.2 . .
H77 C23B H78 108.5 . .
C23B C24B H91 109.5 . .
C23B C24B H92 109.5 . .
H91 C24B H92 109.5 . .
C23B C24B H93 109.5 . .
H91 C24B H93 109.5 . .
H92 C24B H93 109.5 . .
C32B C31B N1B 116.8(9) . .
C32B C31B H79 108.1 . .
N1B C31B H79 108.1 . .
C32B C31B H80 108.1 . .
N1B C31B H80 108.1 . .
H79 C31B H80 107.3 . .
C31B C32B C33B 108.7(13) . .
C31B C32B H81 110.0 . .
C33B C32B H81 110.0 . .
C31B C32B H82 110.0 . .
C33B C32B H82 110.0 . .
H81 C32B H82 108.3 . .
C34B C33B C32B 116.8(19) . .
C34B C33B H83 108.1 . .
C32B C33B H83 108.1 . .
C34B C33B H84 108.1 . .
C32B C33B H84 108.1 . .
H83 C33B H84 107.3 . .
C33B C34B H94 109.5 . .
C33B C34B H95 109.5 . .
H94 C34B H95 109.5 . .
C33B C34B H96 109.5 . .
H94 C34B H96 109.5 . .
H95 C34B H96 109.5 . .
C11B N1B C31B 108.5(9) . .
C11B N1B C21B 109.7(12) . .
C31B N1B C21B 112.1(8) . .
C11B N1B C1B 112.1(8) . .
C31B N1B C1B 108.8(10) . .
C21B N1B C1B 105.7(8) . .
O1SA C1SA N1SA 127(2) . .
O1SA C1SA H111 116.3 . .
N1SA C1SA H111 116.3 . .
N1SA C2SA H112 109.5 . .
N1SA C2SA H113 109.5 . .
H112 C2SA H113 109.5 . .
N1SA C2SA H114 109.5 . .
H112 C2SA H114 109.5 . .
H113 C2SA H114 109.5 . .
N1SA C3SA H115 109.5 . .
N1SA C3SA H116 109.5 . .
H115 C3SA H116 109.5 . .
N1SA C3SA H117 109.5 . .
H115 C3SA H117 109.5 . .
H116 C3SA H117 109.5 . .
C1SA N1SA C2SA 122.3(16) . .
C1SA N1SA C3SA 115.3(15) . .
C2SA N1SA C3SA 122.3(17) . .
O1SB C1SB N1SB 110(2) . .
O1SB C1SB H121 125.2 . .
N1SB C1SB H121 125.2 . .
N1SB C2SB H122 109.5 . .
N1SB C2SB H123 109.5 . .
H122 C2SB H123 109.5 . .
N1SB C2SB H124 109.5 . .
H122 C2SB H124 109.5 . .
H123 C2SB H124 109.5 . .
N1SB C3SB H125 109.5 . .
N1SB C3SB H126 109.5 . .
H125 C3SB H126 109.5 . .
N1SB C3SB H127 109.5 . .
H125 C3SB H127 109.5 . .
H126 C3SB H127 109.5 . .
C1SB N1SB C3SB 116(2) . .
C1SB N1SB C2SB 120(2) . .
C3SB N1SB C2SB 117(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.348(11) .
C1 C10 1.465(12) .
C1 C11 1.489(12) .
C2 O1 1.366(9) .
C2 C3 1.402(12) .
C3 O2 1.333(9) .
C3 C4 1.365(12) .
C4 C5 1.418(11) .
C4 H1 0.9300 .
C5 C6 1.427(12) .
C5 C10 1.451(12) .
C6 C7 1.331(12) .
C6 H2 0.9300 .
C7 C8 1.413(13) .
C7 H3 0.9300 .
C8 C9 1.376(12) .
C8 H4 0.9300 .
C9 C10 1.378(11) .
C9 H5 0.9300 .
C11 C16 1.375(11) .
C11 C12 1.406(11) .
C12 C13 1.383(11) .
C12 H6 0.9300 .
C13 C14 1.383(12) .
C13 H7 0.9300 .
C14 C15 1.394(12) .
C14 C17 1.523(12) .
C15 C16 1.368(12) .
C15 H8 0.9300 .
C16 H9 0.9300 .
C17 C18 1.333(12) .
C17 C26 1.427(12) .
C18 O3 1.357(10) .
C18 C19 1.422(12) .
C19 O4 1.340(10) .
C19 C20 1.368(12) .
C20 C21 1.461(13) .
C20 H10 0.9300 .
C21 C22 1.407(13) .
C21 C26 1.416(13) .
C22 C23 1.363(14) .
C22 H11 0.9300 .
C23 C24 1.404(14) .
C23 H12 0.9300 .
C24 C25 1.343(13) .
C24 H13 0.9300 .
C25 C26 1.402(13) .
C25 H14 0.9300 .
C27 O5 1.348(9) .
C27 C40 1.396(12) .
C27 C28 1.413(11) .
C28 O6 1.338(9) .
C28 C29 1.369(11) .
C29 C30 1.396(11) .
C29 H15 0.9300 .
C30 C39 1.431(11) .
C30 C31 1.481(12) .
C31 O7 1.227(9) .
C31 C32 1.471(12) .
C32 C37 1.400(11) .
C32 C33 1.410(11) .
C33 C34 1.365(12) .
C33 H16 0.9300 .
C34 O8 1.333(10) .
C34 C35 1.406(12) .
C35 O9 1.359(10) .
C35 C36 1.399(12) .
C36 C37 1.404(11) .
C36 H17 0.9300 .
C37 C38 1.456(11) .
C38 O10 1.230(9) .
C38 C39 1.505(11) .
C39 C40 1.368(10) .
C40 H18 0.9300 .
O1 B1 1.469(12) .
O2 B1 1.501(12) .
O3 B2 1.501(12) 3_656
O4 B2 1.458(12) 3_656
O5 B1 1.499(12) .
O6 B1 1.477(12) .
O8 B2 1.487(12) .
O9 B2 1.471(12) .
B2 O4 1.458(12) 3_656
B2 O3 1.501(12) 3_656
C1A N1A 1.564(15) .
C1A C2A 1.65(2) .
C1A H37 0.9700 .
C1A H38 0.9700 .
C2A C3A 1.59(4) .
C2A H39 0.9700 .
C2A H40 0.9700 .
C3A C4A 1.72(4) .
C3A H41 0.9700 .
C3A H42 0.9700 .
C4A H134 0.9600 .
C4A H135 0.9600 .
C4A H136 0.9600 .
C11A N1A 1.461(14) .
C11A C12A 1.69(2) .
C11A H19 0.9700 .
C11A H20 0.9700 .
C12A C13A 1.60(2) .
C12A H21 0.9700 .
C12A H22 0.9700 .
C13A C14A 1.52(2) .
C13A H23 0.9700 .
C13A H24 0.9700 .
C14A H25 0.9600 .
C14A H26 0.9600 .
C14A H27 0.9600 .
C21A C22A 1.383(16) .
C21A N1A 1.475(15) .
C21A H28 0.9700 .
C21A H29 0.9700 .
C22A C23A 1.53(2) .
C22A H30 0.9700 .
C22A H31 0.9700 .
C23A C24A 1.33(2) .
C23A H32 0.9700 .
C23A H33 0.9700 .
C24A H34 0.9600 .
C24A H35 0.9600 .
C24A H36 0.9600 .
C31A C32A 1.341(19) .
C31A N1A 1.623(17) .
C31A H46 0.9700 .
C31A H47 0.9700 .
C32A C33A 1.65(2) .
C32A H48 0.9700 .
C32A H49 0.9700 .
C33A C34A 1.56(3) .
C33A H50 0.9700 .
C33A H51 0.9700 .
C34A H131 0.9600 .
C34A H132 0.9600 .
C34A H133 0.9600 .
C1B C2B 1.50(2) .
C1B N1B 1.548(15) .
C1B H55 0.9700 .
C1B H56 0.9700 .
C2B C3B 1.52(2) .
C2B H57 0.9700 .
C2B H58 0.9700 .
C3B C4B 1.49(3) .
C3B H59 0.9700 .
C3B H60 0.9700 .
C4B H128 0.9600 .
C4B H129 0.9600 .
C4B H130 0.9600 .
C11B N1B 1.497(13) .
C11B C12B 1.50(2) .
C11B H64 0.9700 .
C11B H65 0.9700 .
C12B C13B 1.57(2) .
C12B H66 0.9700 .
C12B H67 0.9700 .
C13B C14B 1.28(3) .
C13B H68 0.9700 .
C13B H69 0.9700 .
C14B H88 0.9600 .
C14B H89 0.9600 .
C14B H90 0.9600 .
C21B N1B 1.516(15) .
C21B C22B 1.613(18) .
C21B H73 0.9700 .
C21B H74 0.9700 .
C22B C23B 1.63(2) .
C22B H75 0.9700 .
C22B H76 0.9700 .
C23B C24B 1.53(2) .
C23B H77 0.9700 .
C23B H78 0.9700 .
C24B H91 0.9600 .
C24B H92 0.9600 .
C24B H93 0.9600 .
C31B C32B 1.505(15) .
C31B N1B 1.513(13) .
C31B H79 0.9700 .
C31B H80 0.9700 .
C32B C33B 1.526(19) .
C32B H81 0.9700 .
C32B H82 0.9700 .
C33B C34B 1.38(3) .
C33B H83 0.9700 .
C33B H84 0.9700 .
C34B H94 0.9600 .
C34B H95 0.9600 .
C34B H96 0.9600 .
C1SA O1SA 1.139(14) .
C1SA N1SA 1.335(14) .
C1SA H111 0.9300 .
C2SA N1SA 1.415(14) .
C2SA H112 0.9600 .
C2SA H113 0.9600 .
C2SA H114 0.9600 .
C3SA N1SA 1.417(14) .
C3SA H115 0.9600 .
C3SA H116 0.9600 .
C3SA H117 0.9600 .
C1SB O1SB 1.167(19) .
C1SB N1SB 1.38(2) .
C1SB H121 0.9300 .
C2SB N1SB 1.429(16) .
C2SB H122 0.9600 .
C2SB H123 0.9600 .
C2SB H124 0.9600 .
C3SB N1SB 1.42(2) .
C3SB H125 0.9600 .
C3SB H126 0.9600 .
C3SB H127 0.9600 .
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_4
C10 C1 C2 O1 178.8(7) .
C11 C1 C2 O1 0.7(13) .
C10 C1 C2 C3 -4.8(12) .
C11 C1 C2 C3 177.0(7) .
C1 C2 C3 O2 -177.1(8) .
O1 C2 C3 O2 -0.3(9) .
C1 C2 C3 C4 2.1(13) .
O1 C2 C3 C4 178.9(7) .
O2 C3 C4 C5 179.5(7) .
C2 C3 C4 C5 0.5(12) .
C3 C4 C5 C6 178.4(7) .
C3 C4 C5 C10 0.1(12) .
C4 C5 C6 C7 -178.9(8) .
C10 C5 C6 C7 -0.5(13) .
C5 C6 C7 C8 2.2(15) .
C6 C7 C8 C9 -2.0(14) .
C7 C8 C9 C10 0.1(14) .
C8 C9 C10 C5 1.6(13) .
C8 C9 C10 C1 -178.6(8) .
C4 C5 C10 C9 177.0(7) .
C6 C5 C10 C9 -1.4(11) .
C4 C5 C10 C1 -2.8(11) .
C6 C5 C10 C1 178.8(7) .
C2 C1 C10 C9 -174.9(8) .
C11 C1 C10 C9 3.3(12) .
C2 C1 C10 C5 5.0(11) .
C11 C1 C10 C5 -176.8(7) .
C2 C1 C11 C16 -130.7(9) .
C10 C1 C11 C16 51.2(11) .
C2 C1 C11 C12 48.2(11) .
C10 C1 C11 C12 -129.9(8) .
C16 C11 C12 C13 -0.8(11) .
C1 C11 C12 C13 -179.8(7) .
C11 C12 C13 C14 -3.2(12) .
C12 C13 C14 C15 5.3(12) .
C12 C13 C14 C17 -178.5(8) .
C13 C14 C15 C16 -3.7(12) .
C17 C14 C15 C16 -179.8(8) .
C14 C15 C16 C11 -0.2(13) .
C12 C11 C16 C15 2.4(12) .
C1 C11 C16 C15 -178.6(8) .
C13 C14 C17 C18 -57.3(12) .
C15 C14 C17 C18 118.7(9) .
C13 C14 C17 C26 118.6(9) .
C15 C14 C17 C26 -65.4(11) .
C26 C17 C18 O3 -176.5(8) .
C14 C17 C18 O3 -0.5(14) .
C26 C17 C18 C19 5.6(13) .
C14 C17 C18 C19 -178.4(8) .
C17 C18 C19 O4 179.2(8) .
O3 C18 C19 O4 0.9(10) .
C17 C18 C19 C20 -4.4(14) .
O3 C18 C19 C20 177.3(8) .
O4 C19 C20 C21 176.4(8) .
C18 C19 C20 C21 0.8(13) .
C19 C20 C21 C22 -177.1(8) .
C19 C20 C21 C26 1.3(13) .
C26 C21 C22 C23 0.8(15) .
C20 C21 C22 C23 179.2(9) .
C21 C22 C23 C24 -1.6(16) .
C22 C23 C24 C25 0.6(16) .
C23 C24 C25 C26 1.2(15) .
C24 C25 C26 C21 -2.0(14) .
C24 C25 C26 C17 -179.1(9) .
C22 C21 C26 C25 1.0(13) .
C20 C21 C26 C25 -177.4(8) .
C22 C21 C26 C17 178.3(8) .
C20 C21 C26 C17 -0.1(13) .
C18 C17 C26 C25 173.9(8) .
C14 C17 C26 C25 -2.1(13) .
C18 C17 C26 C21 -3.2(13) .
C14 C17 C26 C21 -179.2(8) .
O5 C27 C28 O6 -0.9(9) .
C40 C27 C28 O6 -176.3(7) .
O5 C27 C28 C29 180.0(7) .
C40 C27 C28 C29 4.5(11) .
O6 C28 C29 C30 176.9(7) .
C27 C28 C29 C30 -4.1(11) .
C28 C29 C30 C39 1.6(11) .
C28 C29 C30 C31 -178.2(7) .
C29 C30 C31 O7 -7.2(12) .
C39 C30 C31 O7 173.1(7) .
C29 C30 C31 C32 174.6(7) .
C39 C30 C31 C32 -5.2(11) .
O7 C31 C32 C37 -174.1(7) .
C30 C31 C32 C37 4.2(11) .
O7 C31 C32 C33 9.5(12) .
C30 C31 C32 C33 -172.2(7) .
C37 C32 C33 C34 2.6(11) .
C31 C32 C33 C34 179.0(7) .
C32 C33 C34 O8 178.5(7) .
C32 C33 C34 C35 -0.4(12) .
O8 C34 C35 O9 -1.1(9) .
C33 C34 C35 O9 178.0(7) .
O8 C34 C35 C36 179.8(7) .
C33 C34 C35 C36 -1.0(12) .
O9 C35 C36 C37 -178.6(7) .
C34 C35 C36 C37 0.3(11) .
C33 C32 C37 C36 -3.4(11) .
C31 C32 C37 C36 -179.7(7) .
C33 C32 C37 C38 176.6(7) .
C31 C32 C37 C38 0.3(11) .
C35 C36 C37 C32 1.9(11) .
C35 C36 C37 C38 -178.1(6) .
C32 C37 C38 O10 176.9(7) .
C36 C37 C38 O10 -3.1(12) .
C32 C37 C38 C39 -3.8(11) .
C36 C37 C38 C39 176.2(6) .
C29 C30 C39 C40 0.6(11) .
C31 C30 C39 C40 -179.6(7) .
C29 C30 C39 C38 -178.0(7) .
C31 C30 C39 C38 1.8(10) .
O10 C38 C39 C40 3.5(11) .
C37 C38 C39 C40 -175.9(7) .
O10 C38 C39 C30 -177.9(7) .
C37 C38 C39 C30 2.7(10) .
C30 C39 C40 C27 -0.2(11) .
C38 C39 C40 C27 178.3(7) .
O5 C27 C40 C39 -176.9(7) .
C28 C27 C40 C39 -2.2(11) .
C1 C2 O1 B1 175.1(8) .
C3 C2 O1 B1 -1.7(9) .
C4 C3 O2 B1 -177.1(9) .
C2 C3 O2 B1 2.1(9) .
C17 C18 O3 B2 176.1(9) 3_656
C19 C18 O3 B2 -5.7(9) 3_656
C20 C19 O4 B2 -171.5(9) 3_656
C18 C19 O4 B2 4.4(10) 3_656
C40 C27 O5 B1 175.2(8) .
C28 C27 O5 B1 0.1(8) .
C29 C28 O6 B1 -179.7(8) .
C27 C28 O6 B1 1.2(8) .
C33 C34 O8 B2 -176.5(9) .
C35 C34 O8 B2 2.6(9) .
C36 C35 O9 B2 178.1(8) .
C34 C35 O9 B2 -0.8(9) .
C2 O1 B1 O6 -120.7(7) .
C2 O1 B1 O5 121.3(7) .
C2 O1 B1 O2 2.8(9) .
C28 O6 B1 O1 -123.0(7) .
C28 O6 B1 O5 -1.1(8) .
C28 O6 B1 O2 119.1(8) .
C27 O5 B1 O1 124.1(7) .
C27 O5 B1 O6 0.6(8) .
C27 O5 B1 O2 -121.6(7) .
C3 O2 B1 O1 -2.9(9) .
C3 O2 B1 O6 120.9(8) .
C3 O2 B1 O5 -122.2(7) .
C35 O9 B2 O4 126.9(7) 3_656
C35 O9 B2 O8 2.3(9) .
C35 O9 B2 O3 -116.0(7) 3_656
C34 O8 B2 O4 -127.6(7) 3_656
C34 O8 B2 O9 -3.0(9) .
C34 O8 B2 O3 117.4(7) 3_656
N1A C1A C2A C3A 167(2) .
C1A C2A C3A C4A 173.1(19) .
N1A C11A C12A C13A 177.2(11) .
C11A C12A C13A C14A 171.7(13) .
N1A C21A C22A C23A -178.9(11) .
C21A C22A C23A C24A -178.0(16) .
N1A C31A C32A C33A 169.4(14) .
C31A C32A C33A C34A 115(3) .
C12A C11A N1A C21A 40.8(15) .
C12A C11A N1A C1A -83.7(13) .
C12A C11A N1A C31A 163.6(10) .
C22A C21A N1A C11A 51.5(16) .
C22A C21A N1A C1A -178.4(10) .
C22A C21A N1A C31A -69.6(14) .
C2A C1A N1A C11A -155.4(18) .
C2A C1A N1A C21A 70.6(18) .
C2A C1A N1A C31A -41.9(19) .
C32A C31A N1A C11A 48.6(18) .
C32A C31A N1A C21A 179.6(16) .
C32A C31A N1A C1A -72.3(18) .
N1B C1B C2B C3B -172(2) .
C1B C2B C3B C4B -177(3) .
N1B C11B C12B C13B -168.8(17) .
C11B C12B C13B C14B 170(3) .
N1B C21B C22B C23B -162.7(12) .
C21B C22B C23B C24B -169.7(13) .
N1B C31B C32B C33B 177.5(12) .
C31B C32B C33B C34B -163(2) .
C12B C11B N1B C31B 179.0(15) .
C12B C11B N1B C21B -58.3(17) .
C12B C11B N1B C1B 59(2) .
C32B C31B N1B C11B 178.6(12) .
C32B C31B N1B C21B 57.3(12) .
C32B C31B N1B C1B -59.2(12) .
C22B C21B N1B C11B -54.1(11) .
C22B C21B N1B C31B 66.5(11) .
C22B C21B N1B C1B -175.2(9) .
C2B C1B N1B C11B 58.5(18) .
C2B C1B N1B C31B -61.5(15) .
C2B C1B N1B C21B 178.0(13) .
O1SA C1SA N1SA C2SA 3(3) .
O1SA C1SA N1SA C3SA -179.9(19) .
O1SB C1SB N1SB C3SB -167(2) .
O1SB C1SB N1SB C2SB -17(4) .
