#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:06:12 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179093 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/55/4305561.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_4305561
loop_
_publ_author_name
'Brendan F. Abrahams'
'Berin A. Boughton'
'Haozhen Choy'
'Oliver Clarke'
'Martin J. Grannas'
'David J. Price'
'Richard Robson'
_publ_section_title
;
Trianionic Organoborate Triangles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9797
_journal_page_last               9803
_journal_paper_doi               10.1021/ic800544j
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C93 H133 B3 N6 O17'
_chemical_formula_weight         1639.48
_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                111.261(2)
_cell_angle_beta                 100.393(2)
_cell_angle_gamma                93.644(2)
_cell_formula_units_Z            2
_cell_length_a                   15.7426(16)
_cell_length_b                   17.3848(18)
_cell_length_c                   18.338(2)
_cell_measurement_reflns_used    2354
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20.99
_cell_measurement_theta_min      2.36
_cell_volume                     4554.7(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_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  0.0655
_diffrn_reflns_av_sigmaI/netI    0.2155
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28560
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelapiped
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         19820
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.2254
_refine_ls_R_factor_gt           0.0891
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0954P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2553
_reflns_number_gt                6744
_reflns_number_total             19820
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800544j_si_002_4.cif
_cod_data_source_block           dp691m
_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_cell_volume        4554.8(8)
_cod_database_code               4305561
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
O1 O 0.26386(18) 0.43827(17) 0.02359(16) 0.0343(8) Uani 1 1 d . . .
O2 O 0.17619(19) 0.39586(18) 0.09735(16) 0.0378(8) Uani 1 1 d . . .
O3 O 0.32198(19) 0.47679(18) 0.16805(16) 0.0365(8) Uani 1 1 d . . .
O4 O 0.21008(19) 0.54543(18) 0.12742(17) 0.0405(8) Uani 1 1 d . . .
O5 O 0.3636(2) 0.86974(19) 0.07844(18) 0.0480(9) Uani 1 1 d . . .
O6 O 0.3026(2) 0.9932(2) 0.1255(2) 0.0537(10) Uani 1 1 d . . .
O7 O 0.3896(2) 0.9733(2) 0.02171(19) 0.0531(10) Uani 1 1 d . . .
O8 O 0.2485(2) 0.89933(19) -0.01497(19) 0.0491(9) Uani 1 1 d . . .
O9 O 0.18958(19) 0.55108(17) -0.32605(17) 0.0398(8) Uani 1 1 d . . .
O10 O 0.05425(19) 0.52388(18) -0.41531(17) 0.0412(9) Uani 1 1 d . . .
O11 O 0.13761(19) 0.40662(17) -0.41874(16) 0.0369(8) Uani 1 1 d . . .
O12 O 0.0680(2) 0.46514(17) -0.31175(16) 0.0370(8) Uani 1 1 d . . .
O13 O -0.0440(3) 0.5821(4) -0.1933(3) 0.0948(16) Uani 1 1 d D . .
N1 N 0.2825(3) 0.6618(3) -0.0286(3) 0.0625(13) Uani 1 1 d . . .
H1 H 0.3396 0.6814 0.0005 0.075 Uiso 1 1 calc R . .
N2 N 0.1288(3) 0.6096(3) -0.1066(3) 0.0674(14) Uani 1 1 d . . .
N3 N 0.3408(3) 0.1999(3) 0.0926(3) 0.0721(15) Uani 1 1 d . . .
N4 N 0.4369(3) 0.2467(3) 0.0162(3) 0.0717(15) Uani 1 1 d . . .
H4 H 0.4718 0.2634 -0.0127 0.086 Uiso 1 1 calc R . .
N5 N 0.1389(3) 0.4977(3) 0.3483(3) 0.0665(14) Uani 1 1 d . . .
H5 H 0.0883 0.4777 0.3082 0.080 Uiso 1 1 calc R . .
N6 N 0.2772(3) 0.5504(3) 0.4574(3) 0.0706(15) Uani 1 1 d . . .
C1 C 0.2711(3) 0.6009(3) 0.1914(2) 0.0359(12) Uani 1 1 d . . .
C2 C 0.3369(3) 0.5606(3) 0.2151(3) 0.0371(12) Uani 1 1 d . . .
C3 C 0.4071(3) 0.6027(3) 0.2794(3) 0.0373(12) Uani 1 1 d . . .
H3 H 0.4515 0.5746 0.2966 0.045 Uiso 1 1 calc R . .
C4 C 0.4081(3) 0.6887(3) 0.3172(2) 0.0368(12) Uani 1 1 d . . .
C5 C 0.3426(3) 0.7289(3) 0.2924(2) 0.0369(12) Uani 1 1 d . . .
C6 C 0.2713(3) 0.6859(3) 0.2295(2) 0.0357(12) Uani 1 1 d . . .
H6 H 0.2255 0.7134 0.2137 0.043 Uiso 1 1 calc R . .
C7 C 0.4747(3) 0.7490(3) 0.3887(3) 0.0446(14) Uani 1 1 d . . .
C8 C 0.5685(3) 0.7314(3) 0.3882(3) 0.0580(16) Uani 1 1 d . . .
H8A H 0.5757 0.6796 0.3970 0.087 Uiso 1 1 calc R . .
H8B H 0.6087 0.7776 0.4310 0.087 Uiso 1 1 calc R . .
H8C H 0.5813 0.7257 0.3363 0.087 Uiso 1 1 calc R . .
C9 C 0.4517(4) 0.7496(3) 0.4672(3) 0.0600(17) Uani 1 1 d . . .
H9A H 0.4542 0.6942 0.4693 0.090 Uiso 1 1 calc R . .
H9B H 0.3928 0.7641 0.4690 0.090 Uiso 1 1 calc R . .
H9C H 0.4936 0.7909 0.5131 0.090 Uiso 1 1 calc R . .
C10 C 0.4610(3) 0.8323(3) 0.3776(3) 0.0411(13) Uani 1 1 d . . .
H10A H 0.4735 0.8793 0.4303 0.049 Uiso 1 1 calc R . .
H10B H 0.5004 0.8431 0.3450 0.049 Uiso 1 1 calc R . .
C11 C 0.3649(3) 0.8228(3) 0.3347(3) 0.0393(12) Uani 1 1 d . . .
C12 C 0.3026(3) 0.8660(3) 0.3892(3) 0.0485(14) Uani 1 1 d . . .
H12A H 0.2444 0.8318 0.3703 0.058 Uiso 1 1 calc R . .
H12B H 0.3261 0.8718 0.4451 0.058 Uiso 1 1 calc R . .
C13 C 0.2951(3) 0.9522(3) 0.3858(3) 0.0494(14) Uani 1 1 d . . .
C14 C 0.3663(3) 1.0205(3) 0.4506(3) 0.0521(15) Uani 1 1 d . . .
H14A H 0.4240 1.0037 0.4459 0.078 Uiso 1 1 calc R . .
H14B H 0.3569 1.0277 0.5039 0.078 Uiso 1 1 calc R . .
H14C H 0.3630 1.0732 0.4429 0.078 Uiso 1 1 calc R . .
C15 C 0.2050(3) 0.9783(4) 0.3951(3) 0.0671(18) Uani 1 1 d . . .
H15A H 0.2015 1.0319 0.3891 0.101 Uiso 1 1 calc R . .
H15B H 0.1964 0.9839 0.4483 0.101 Uiso 1 1 calc R . .
H15C H 0.1596 0.9359 0.3538 0.101 Uiso 1 1 calc R . .
C16 C 0.3126(3) 0.9364(3) 0.3032(3) 0.0402(12) Uani 1 1 d . . .
C17 C 0.2939(3) 0.9857(3) 0.2573(3) 0.0488(14) Uani 1 1 d . . .
H17 H 0.2680 1.0350 0.2764 0.059 Uiso 1 1 calc R . .
C18 C 0.3156(3) 0.9577(3) 0.1824(3) 0.0430(13) Uani 1 1 d . . .
C19 C 0.3526(3) 0.8864(3) 0.1540(3) 0.0411(13) Uani 1 1 d . . .
C20 C 0.3742(3) 0.8395(3) 0.2004(3) 0.0384(12) Uani 1 1 d . . .
H20 H 0.4025 0.7917 0.1822 0.046 Uiso 1 1 calc R . .
C21 C 0.3518(3) 0.8669(3) 0.2757(3) 0.0374(12) Uani 1 1 d . . .
C22 C 0.3575(3) 0.9491(3) -0.0592(3) 0.0461(14) Uani 1 1 d . . .
C23 C 0.3994(3) 0.9607(3) -0.1145(3) 0.0440(14) Uani 1 1 d . . .
H23 H 0.4564 0.9908 -0.0991 0.053 Uiso 1 1 calc R . .
C24 C 0.3538(3) 0.9258(3) -0.1956(3) 0.0404(13) Uani 1 1 d . . .
C25 C 0.2685(3) 0.8848(3) -0.2162(3) 0.0400(13) Uani 1 1 d . . .
C26 C 0.2262(3) 0.8737(3) -0.1592(3) 0.0418(13) Uani 1 1 d . . .
H26 H 0.1686 0.8449 -0.1739 0.050 Uiso 1 1 calc R . .
C27 C 0.2728(3) 0.9069(3) -0.0795(3) 0.0416(13) Uani 1 1 d . . .
C28 C 0.3844(3) 0.9274(3) -0.2689(3) 0.0457(14) Uani 1 1 d . . .
C29 C 0.4751(3) 0.9063(4) -0.2698(3) 0.0631(17) Uani 1 1 d . . .
H29A H 0.5164 0.9497 -0.2253 0.095 Uiso 1 1 calc R . .
H29B H 0.4895 0.9027 -0.3207 0.095 Uiso 1 1 calc R . .
H29C H 0.4786 0.8526 -0.2642 0.095 Uiso 1 1 calc R . .
C30 C 0.3798(4) 1.0154(3) -0.2725(3) 0.0616(17) Uani 1 1 d . . .
H30A H 0.3204 1.0290 -0.2718 0.092 Uiso 1 1 calc R . .
H30B H 0.3954 1.0153 -0.3218 0.092 Uiso 1 1 calc R . .
H30C H 0.4206 1.0570 -0.2260 0.092 Uiso 1 1 calc R . .
C31 C 0.3162(3) 0.8598(3) -0.3386(3) 0.0493(14) Uani 1 1 d . . .
H31A H 0.3400 0.8063 -0.3567 0.059 Uiso 1 1 calc R . .
H31B H 0.3021 0.8773 -0.3846 0.059 Uiso 1 1 calc R . .
C32 C 0.2317(3) 0.8487(3) -0.3068(3) 0.0404(13) Uani 1 1 d . . .
C33 C 0.1548(3) 0.8904(3) -0.3338(3) 0.0450(14) Uani 1 1 d . . .
H33A H 0.1760 0.9329 -0.3530 0.054 Uiso 1 1 calc R . .
H33B H 0.1276 0.9183 -0.2882 0.054 Uiso 1 1 calc R . .
C34 C 0.0867(3) 0.8215(3) -0.4027(3) 0.0413(13) Uani 1 1 d . . .
C35 C -0.0064(3) 0.8375(3) -0.3964(3) 0.0527(15) Uani 1 1 d . . .
H35A H -0.0476 0.7939 -0.4410 0.079 Uiso 1 1 calc R . .
H35B H -0.0148 0.8920 -0.3986 0.079 Uiso 1 1 calc R . .
H35C H -0.0166 0.8367 -0.3455 0.079 Uiso 1 1 calc R . .
C36 C 0.1013(3) 0.8137(3) -0.4859(3) 0.0474(14) Uani 1 1 d . . .
H36A H 0.1610 0.8027 -0.4894 0.071 Uiso 1 1 calc R . .
H36B H 0.0924 0.8658 -0.4934 0.071 Uiso 1 1 calc R . .
H36C H 0.0599 0.7677 -0.5276 0.071 Uiso 1 1 calc R . .
C37 C 0.1087(3) 0.7433(3) -0.3871(3) 0.0352(12) Uani 1 1 d . . .
C38 C 0.0581(3) 0.6639(3) -0.4191(3) 0.0372(12) Uani 1 1 d . . .
H38 H 0.0036 0.6523 -0.4558 0.045 Uiso 1 1 calc R . .
C39 C 0.0914(3) 0.6044(3) -0.3948(2) 0.0327(11) Uani 1 1 d . . .
C40 C 0.1728(3) 0.6203(3) -0.3421(3) 0.0330(11) Uani 1 1 d . . .
C41 C 0.2235(3) 0.6962(3) -0.3126(3) 0.0365(12) Uani 1 1 d . . .
H41 H 0.2792 0.7065 -0.2778 0.044 Uiso 1 1 calc R . .
C42 C 0.1893(3) 0.7582(3) -0.3361(2) 0.0353(12) Uani 1 1 d . . .
C43 C 0.0852(3) 0.3863(2) -0.3181(2) 0.0302(11) Uani 1 1 d . . .
C44 C 0.1266(3) 0.3520(3) -0.3815(2) 0.0301(11) Uani 1 1 d . . .
C45 C 0.1533(3) 0.2751(3) -0.3991(2) 0.0328(11) Uani 1 1 d . . .
H45 H 0.1801 0.2513 -0.4431 0.039 Uiso 1 1 calc R . .
C46 C 0.1389(3) 0.2328(3) -0.3485(2) 0.0281(11) Uani 1 1 d . . .
C47 C 0.0984(3) 0.2675(3) -0.2852(2) 0.0277(10) Uani 1 1 d . . .
C48 C 0.0696(3) 0.3456(3) -0.2687(2) 0.0285(10) Uani 1 1 d . . .
H48 H 0.0410 0.3691 -0.2260 0.034 Uiso 1 1 calc R . .
C49 C 0.1597(3) 0.1469(2) -0.3555(2) 0.0280(10) Uani 1 1 d . . .
C50 C 0.2475(3) 0.1288(3) -0.3785(3) 0.0413(13) Uani 1 1 d . . .
H50A H 0.2468 0.1325 -0.4307 0.062 Uiso 1 1 calc R . .
H50B H 0.2572 0.0727 -0.3816 0.062 Uiso 1 1 calc R . .
H50C H 0.2945 0.1698 -0.3378 0.062 Uiso 1 1 calc R . .
C51 C 0.0867(3) 0.0800(3) -0.4189(2) 0.0363(12) Uani 1 1 d . . .
H51A H 0.0300 0.0925 -0.4064 0.054 Uiso 1 1 calc R . .
H51B H 0.0962 0.0250 -0.4183 0.054 Uiso 1 1 calc R . .
H51C H 0.0878 0.0800 -0.4722 0.054 Uiso 1 1 calc R . .
C52 C 0.1595(3) 0.1521(3) -0.2693(2) 0.0309(11) Uani 1 1 d . . .
H52A H 0.1403 0.0963 -0.2704 0.037 Uiso 1 1 calc R . .
H52B H 0.2190 0.1723 -0.2352 0.037 Uiso 1 1 calc R . .
C53 C 0.0964(3) 0.2131(3) -0.2354(2) 0.0267(10) Uani 1 1 d . . .
C54 C 0.0042(3) 0.1717(3) -0.2409(2) 0.0321(11) Uani 1 1 d . . .
H54A H -0.0089 0.1156 -0.2842 0.039 Uiso 1 1 calc R . .
H54B H -0.0402 0.2058 -0.2528 0.039 Uiso 1 1 calc R . .
C55 C 0.0032(3) 0.1653(3) -0.1590(2) 0.0343(12) Uani 1 1 d . . .
C56 C 0.0302(3) 0.0821(3) -0.1565(3) 0.0539(16) Uani 1 1 d . . .
H56A H 0.0900 0.0783 -0.1644 0.081 Uiso 1 1 calc R . .
H56B H -0.0095 0.0354 -0.1992 0.081 Uiso 1 1 calc R . .
H56C H 0.0272 0.0798 -0.1044 0.081 Uiso 1 1 calc R . .
C57 C -0.0866(3) 0.1751(3) -0.1385(3) 0.0515(15) Uani 1 1 d . . .
H57A H -0.0861 0.1679 -0.0879 0.077 Uiso 1 1 calc R . .
H57B H -0.1308 0.1329 -0.1814 0.077 Uiso 1 1 calc R . .
H57C H -0.1004 0.2308 -0.1332 0.077 Uiso 1 1 calc R . .
C58 C 0.0729(3) 0.2376(3) -0.1030(2) 0.0299(11) Uani 1 1 d . . .
C59 C 0.0875(3) 0.2779(3) -0.0190(2) 0.0338(11) Uani 1 1 d . . .
H59 H 0.0536 0.2598 0.0112 0.041 Uiso 1 1 calc R . .
C60 C 0.1530(3) 0.3442(3) 0.0173(2) 0.0302(11) Uani 1 1 d . . .
C61 C 0.2055(3) 0.3698(3) -0.0255(2) 0.0283(11) Uani 1 1 d . . .
C62 C 0.1935(3) 0.3305(2) -0.1079(2) 0.0247(10) Uani 1 1 d . . .
H62 H 0.2291 0.3480 -0.1372 0.030 Uiso 1 1 calc R . .
C63 C 0.1259(3) 0.2637(2) -0.1454(2) 0.0264(10) Uani 1 1 d . . .
C70 C 0.2228(4) 0.6873(5) 0.0261(3) 0.089(2) Uani 1 1 d . . .
H70A H 0.2271 0.7488 0.0496 0.107 Uiso 1 1 calc R . .
H70B H 0.2373 0.6671 0.0702 0.107 Uiso 1 1 calc R . .
C71 C 0.1335(4) 0.6497(6) -0.0223(4) 0.154(4) Uani 1 1 d . . .
H71A H 0.1103 0.6083 -0.0028 0.185 Uiso 1 1 calc R . .
H71B H 0.0954 0.6939 -0.0136 0.185 Uiso 1 1 calc R . .
C72 C 0.2721(5) 0.5687(4) -0.0676(4) 0.099(3) Uani 1 1 d . . .
H72A H 0.3158 0.5514 -0.1009 0.119 Uiso 1 1 calc R . .
H72B H 0.2804 0.5440 -0.0264 0.119 Uiso 1 1 calc R . .
C73 C 0.1818(5) 0.5404(4) -0.1188(4) 0.097(3) Uani 1 1 d . . .
H73A H 0.1853 0.5161 -0.1759 0.116 Uiso 1 1 calc R . .
H73B H 0.1528 0.4962 -0.1059 0.116 Uiso 1 1 calc R . .
C74 C 0.2652(4) 0.6956(3) -0.0936(3) 0.0608(16) Uani 1 1 d . . .
H74A H 0.3011 0.6724 -0.1334 0.073 Uiso 1 1 calc R . .
H74B H 0.2794 0.7571 -0.0707 0.073 Uiso 1 1 calc R . .
C75 C 0.1699(4) 0.6698(4) -0.1323(4) 0.084(2) Uani 1 1 d . . .
H75A H 0.1398 0.7198 -0.1189 0.101 Uiso 1 1 calc R . .
H75B H 0.1630 0.6452 -0.1912 0.101 Uiso 1 1 calc R . .
C80 C 0.4109(4) 0.3203(3) 0.0739(4) 0.0647(17) Uani 1 1 d . . .
H80A H 0.3806 0.3526 0.0451 0.078 Uiso 1 1 calc R . .
H80B H 0.4635 0.3567 0.1122 0.078 Uiso 1 1 calc R . .
C81 C 0.3509(4) 0.2940(3) 0.1195(4) 0.0626(17) Uani 1 1 d . . .
H81A H 0.3759 0.3204 0.1779 0.075 Uiso 1 1 calc R . .
H81B H 0.2932 0.3121 0.1086 0.075 Uiso 1 1 calc R . .
C82 C 0.3575(5) 0.1918(4) -0.0392(4) 0.093(2) Uani 1 1 d . . .
H82A H 0.3746 0.1434 -0.0797 0.112 Uiso 1 1 calc R . .
H82B H 0.3241 0.2228 -0.0677 0.112 Uiso 1 1 calc R . .
C83 C 0.3009(4) 0.1617(4) 0.0057(4) 0.088(2) Uani 1 1 d . . .
H83A H 0.2418 0.1773 -0.0046 0.105 Uiso 1 1 calc R . .
H83B H 0.2954 0.1002 -0.0129 0.105 Uiso 1 1 calc R . .
C84 C 0.4855(4) 0.1994(4) 0.0592(4) 0.081(2) Uani 1 1 d . . .
H84A H 0.5400 0.2345 0.0949 0.097 Uiso 1 1 calc R . .
H84B H 0.5013 0.1492 0.0198 0.097 Uiso 1 1 calc R . .
C85 C 0.4300(4) 0.1735(3) 0.1083(4) 0.0669(18) Uani 1 1 d . . .
H85A H 0.4243 0.1123 0.0930 0.080 Uiso 1 1 calc R . .
H85B H 0.4579 0.2005 0.1661 0.080 Uiso 1 1 calc R . .
C86 C 0.2220(4) 0.4861(4) 0.4692(3) 0.0671(17) Uani 1 1 d . . .
H86A H 0.2051 0.5106 0.5214 0.080 Uiso 1 1 calc R . .
H86B H 0.2558 0.4404 0.4706 0.080 Uiso 1 1 calc R . .
C87 C 0.1414(4) 0.4513(4) 0.4037(4) 0.0729(18) Uani 1 1 d . . .
H87A H 0.0890 0.4575 0.4270 0.088 Uiso 1 1 calc R . .
H87B H 0.1417 0.3912 0.3735 0.088 Uiso 1 1 calc R . .
C88 C 0.2994(4) 0.5111(5) 0.3794(4) 0.101(3) Uani 1 1 d . . .
H88A H 0.3286 0.4621 0.3784 0.121 Uiso 1 1 calc R . .
H88B H 0.3405 0.5511 0.3711 0.121 Uiso 1 1 calc R . .
C89 C 0.2172(4) 0.4835(6) 0.3116(4) 0.113(3) Uani 1 1 d . . .
H89A H 0.2193 0.5161 0.2773 0.136 Uiso 1 1 calc R . .
H89B H 0.2137 0.4237 0.2778 0.136 Uiso 1 1 calc R . .
C90 C 0.2284(4) 0.6178(4) 0.4581(4) 0.089(2) Uani 1 1 d . . .
H90A H 0.2635 0.6591 0.4460 0.106 Uiso 1 1 calc R . .
H90B H 0.2174 0.6459 0.5124 0.106 Uiso 1 1 calc R . .
C91 C 0.1401(4) 0.5872(4) 0.3962(4) 0.084(2) Uani 1 1 d . . .
H91A H 0.0911 0.5949 0.4240 0.100 Uiso 1 1 calc R . .
H91B H 0.1345 0.6192 0.3609 0.100 Uiso 1 1 calc R . .
B1 B 0.2442(4) 0.4650(3) 0.1048(3) 0.0351(14) Uani 1 1 d . . .
B2 B 0.3263(4) 0.9334(4) 0.0524(4) 0.0519(18) Uani 1 1 d . . .
B3 B 0.1114(4) 0.4868(4) -0.3692(3) 0.0386(14) Uani 1 1 d . . .
O14 O 0.4518(3) 0.6879(3) 0.0503(2) 0.0815(13) Uiso 1 1 d . . .
O16 O 0.2253(5) 0.1292(4) 0.1421(4) 0.120 Uiso 0.827(8) 1 d P . .
O15 O 0.4460(5) 0.5864(6) 0.5706(6) 0.120 Uiso 0.702(10) 1 d P . .
C93 C 0.5651(7) 0.6828(9) 0.1630(8) 0.120 Uiso 0.785(16) 1 d P . .
C92 C 0.4792(7) 0.6211(6) 0.0760(6) 0.120 Uiso 0.870(13) 1 d P . .
C96 C 0.4466(7) 0.5120(7) 0.5876(7) 0.120 Uiso 0.783(13) 1 d P . .
C99 C 0.4571(7) 0.6554(8) 0.7266(7) 0.120 Uiso 0.716(12) 1 d P . .
O17 O 0.3483(5) 0.5501(5) 0.7589(4) 0.120 Uiso 0.722(8) 1 d P . .
C117 C 0.0136(9) 0.5441(9) 0.0686(8) 0.120 Uiso 0.663(13) 1 d P . .
C98 C 0.4159(11) 0.5759(11) 0.7312(11) 0.120 Uiso 0.531(13) 1 d P . .
C95 C 0.5961(9) 0.5917(9) 0.1704(9) 0.120 Uiso 0.591(12) 1 d P . .
C102 C 0.1051(13) 0.0939(14) 0.0867(14) 0.120 Uiso 0.492(17) 1 d P . .
C97 C 0.3898(12) 0.5139(13) 0.6529(12) 0.120 Uiso 0.447(13) 1 d P . .
C116 C 0.3475(10) 0.4511(10) -0.2614(9) 0.120 Uiso 0.529(12) 1 d P . .
C101 C 0.1439(18) 0.1246(16) 0.1477(17) 0.120 Uiso 0.392(16) 1 d P . .
O20 O 0.0650(16) 0.6099(17) 0.1042(15) 0.120 Uiso 0.221(9) 1 d P . .
C105 C 0.051(2) 0.132(2) 0.159(2) 0.120 Uiso 0.273(14) 1 d P . .
C100 C 0.4308(10) 0.6304(11) 0.6275(12) 0.120 Uiso 0.567(16) 1 d P . .
C106 C 0.0264(13) 0.2089(15) 0.1715(15) 0.120 Uiso 0.525(19) 1 d P . .
C107 C 0.001(2) 0.115(2) 0.093(2) 0.120 Uiso 0.271(13) 1 d P . .
C104 C 0.061(2) -0.033(2) -0.004(2) 0.120 Uiso 0.279(13) 1 d P . .
C108 C -0.072(2) 0.125(2) 0.042(2) 0.120 Uiso 0.258(13) 1 d P . .
C112 C 0.0196(13) 0.2417(15) 0.2304(17) 0.120 Uiso 0.420(18) 1 d P . .
C113 C 0.1170(17) 0.2119(19) 0.1839(14) 0.120 Uiso 0.378(16) 1 d P . .
C114 C 0.0786(18) 0.2663(19) 0.1975(15) 0.120 Uiso 0.382(18) 1 d P . .
C110 C 0.3168(8) 0.2732(8) 0.3721(8) 0.120 Uiso 0.771(15) 1 d P . .
C109 C 0.3690(9) 0.2366(8) 0.3324(8) 0.120 Uiso 0.718(14) 1 d P . .
O18 O 0.4332(5) 0.2912(5) 0.3075(5) 0.120 Uiso 0.627(8) 1 d P . .
O19 O 0.386(2) 0.342(2) 0.4003(19) 0.120 Uiso 0.166(8) 1 d P . .
C115 C 0.2520(5) 0.2336(5) 0.3959(5) 0.120 Uiso 1 1 d . . .
C103 C 0.117(2) 0.018(3) 0.056(2) 0.120 Uiso 0.253(15) 1 d P . .
C111 C 0.7062(17) 0.7513(16) -0.2888(17) 0.120 Uiso 0.327(13) 1 d P . .
C94 C 0.5533(12) 0.6251(12) 0.1084(12) 0.120 Uiso 0.570(17) 1 d P . .
H13A H 0.0144(16) 0.594(4) -0.168(3) 0.10(2) Uiso 1 1 d D . .
H13B H -0.077(5) 0.585(6) -0.156(4) 0.19(4) Uiso 1 1 d 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'
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
C61 O1 B1 107.7(3) . . ?
C61 O1 C72 108.4(2) . . ?
B1 O1 C72 120.9(3) . . ?
C60 O2 B1 106.8(3) . . ?
C2 O3 B1 105.9(3) . . ?
C1 O4 B1 106.4(4) . . ?
C19 O5 B2 107.2(4) . . ?
C18 O6 B2 106.2(4) . . ?
C22 O7 B2 106.9(4) . . ?
C27 O8 B2 106.5(4) . . ?
C27 O8 C74 88.4(3) . . ?
B2 O8 C74 103.2(3) . . ?
C40 O9 B3 106.7(3) . . ?
C39 O10 B3 107.6(3) . . ?
C44 O11 B3 106.8(3) . . ?
C43 O12 B3 106.9(4) . . ?
C43 O12 C73 88.9(2) . . ?
B3 O12 C73 115.6(3) . . ?
H13A O13 H13B 109(7) . . ?
C70 N1 C72 110.3(5) . . ?
C70 N1 C74 111.6(5) . . ?
C72 N1 C74 108.0(4) . . ?
C70 N1 H1 109.0 . . ?
C72 N1 H1 109.0 . . ?
C74 N1 H1 109.0 . . ?
C71 N2 C75 107.5(6) . . ?
C71 N2 C73 107.9(6) . . ?
C75 N2 C73 107.4(5) . . ?
C83 N3 C81 109.1(5) . . ?
C83 N3 C85 109.6(5) . . ?
C81 N3 C85 109.0(4) . . ?
C80 N4 C82 109.0(5) . . ?
C80 N4 C84 110.2(5) . . ?
C82 N4 C84 108.6(5) . . ?
C80 N4 H4 109.7 . . ?
C82 N4 H4 109.7 . . ?
C84 N4 H4 109.7 . . ?
C91 N5 C89 111.3(5) . . ?
C91 N5 C87 108.1(5) . . ?
C89 N5 C87 108.1(5) . . ?
C91 N5 H5 109.8 . . ?
C89 N5 H5 109.8 . . ?
C87 N5 H5 109.8 . . ?
C90 N6 C88 110.4(5) . . ?
C90 N6 C86 108.9(5) . . ?
C88 N6 C86 106.9(5) . . ?
O4 C1 C2 110.4(4) . . ?
O4 C1 C6 127.7(4) . . ?
C2 C1 C6 121.9(4) . . ?
O3 C2 C1 110.9(4) . . ?
O3 C2 C3 127.1(5) . . ?
C1 C2 C3 122.0(5) . . ?
C2 C3 C4 116.1(4) . . ?
C2 C3 H3 121.9 . . ?
C4 C3 H3 121.9 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 C7 111.1(4) . . ?
C3 C4 C7 127.3(5) . . ?
C4 C5 C6 122.0(4) . . ?
C4 C5 C11 111.4(4) . . ?
C6 C5 C11 126.2(4) . . ?
C1 C6 C5 116.3(4) . . ?
C1 C6 H6 121.8 . . ?
C5 C6 H6 121.8 . . ?
C4 C7 C8 114.0(4) . . ?
C4 C7 C9 110.2(4) . . ?
C8 C7 C9 109.5(4) . . ?
C4 C7 C10 100.3(4) . . ?
C8 C7 C10 111.3(4) . . ?
C9 C7 C10 111.5(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C7 107.0(4) . . ?
C11 C10 H10A 110.3 . . ?
C7 C10 H10A 110.3 . . ?
C11 C10 H10B 110.3 . . ?
C7 C10 H10B 110.3 . . ?
H10A C10 H10B 108.6 . . ?
C5 C11 C21 111.9(4) . . ?
C5 C11 C10 101.7(4) . . ?
C21 C11 C10 113.5(4) . . ?
C5 C11 C12 115.4(4) . . ?
C21 C11 C12 99.3(4) . . ?
C10 C11 C12 115.7(4) . . ?
C5 C11 B1 12.2(2) . . ?
C21 C11 B1 99.9(2) . . ?
C10 C11 B1 109.7(3) . . ?
C12 C11 B1 117.2(3) . . ?
C5 C11 B2 101.7(2) . . ?
C21 C11 B2 11.4(2) . . ?
C10 C11 B2 112.5(3) . . ?
C12 C11 B2 109.0(3) . . ?
B1 C11 B2 89.94(9) . . ?
C13 C12 C11 108.5(4) . . ?
C13 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C16 C13 C12 100.2(4) . . ?
C16 C13 C15 113.7(4) . . ?
C12 C13 C15 111.9(4) . . ?
C16 C13 C14 109.9(4) . . ?
C12 C13 C14 112.1(4) . . ?
C15 C13 C14 108.9(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 121.1(5) . . ?
C21 C16 C13 112.0(5) . . ?
C17 C16 C13 126.9(5) . . ?
C18 C17 C16 116.2(5) . . ?
C18 C17 H17 121.9 . . ?
C16 C17 H17 121.9 . . ?
C19 C18 O6 109.7(5) . . ?
C19 C18 C17 122.5(5) . . ?
O6 C18 C17 127.7(5) . . ?
O5 C19 C18 111.9(4) . . ?
O5 C19 C20 126.8(5) . . ?
C18 C19 C20 121.4(5) . . ?
C19 C20 C21 116.4(5) . . ?
C19 C20 H20 121.8 . . ?
C21 C20 H20 121.8 . . ?
C16 C21 C20 122.4(5) . . ?
C16 C21 C11 112.2(4) . . ?
C20 C21 C11 125.4(4) . . ?
C23 C22 O7 127.6(4) . . ?
C23 C22 C27 123.0(4) . . ?
O7 C22 C27 109.3(5) . . ?
C22 C23 C24 117.0(4) . . ?
C22 C23 H23 121.5 . . ?
C24 C23 H23 121.5 . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 C28 111.4(4) . . ?
C23 C24 C28 128.4(4) . . ?
C26 C25 C24 122.3(4) . . ?
C26 C25 C32 125.2(4) . . ?
C24 C25 C32 112.4(4) . . ?
C27 C26 C25 116.8(4) . . ?
C27 C26 H26 121.6 . . ?
C25 C26 H26 121.6 . . ?
O8 C27 C26 127.8(4) . . ?
O8 C27 C22 111.4(4) . . ?
C26 C27 C22 120.7(5) . . ?
C29 C28 C24 112.7(4) . . ?
C29 C28 C31 111.4(4) . . ?
C24 C28 C31 102.1(4) . . ?
C29 C28 C30 109.7(4) . . ?
C24 C28 C30 109.3(4) . . ?
C31 C28 C30 111.4(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 C32 108.1(4) . . ?
C28 C31 H31A 110.1 . . ?
C32 C31 H31A 110.1 . . ?
C28 C31 H31B 110.1 . . ?
C32 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
C42 C32 C25 111.4(3) . . ?
C42 C32 C33 101.6(3) . . ?
C25 C32 C33 113.9(4) . . ?
C42 C32 C31 113.8(4) . . ?
C25 C32 C31 101.0(4) . . ?
C33 C32 C31 115.5(4) . . ?
C42 C32 B2 100.3(2) . . ?
C25 C32 B2 11.8(2) . . ?
C33 C32 B2 114.2(3) . . ?
C31 C32 B2 110.2(2) . . ?
C42 C32 B3 10.83(19) . . ?
C25 C32 B3 101.8(2) . . ?
C33 C32 B3 110.8(2) . . ?
C31 C32 B3 112.6(3) . . ?
B2 C32 B3 91.02(9) . . ?
C32 C33 C34 108.3(4) . . ?
C32 C33 H33A 110.0 . . ?
C34 C33 H33A 110.0 . . ?
C32 C33 H33B 110.0 . . ?
C34 C33 H33B 110.0 . . ?
H33A C33 H33B 108.4 . . ?
C35 C34 C37 112.3(4) . . ?
C35 C34 C36 110.3(4) . . ?
C37 C34 C36 109.9(4) . . ?
C35 C34 C33 111.3(4) . . ?
C37 C34 C33 101.2(3) . . ?
C36 C34 C33 111.5(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 120.8(4) . . ?
C42 C37 C34 111.3(4) . . ?
C38 C37 C34 127.8(4) . . ?
C39 C38 C37 116.7(4) . . ?
C39 C38 H38 121.6 . . ?
C37 C38 H38 121.6 . . ?
C38 C39 O10 128.0(4) . . ?
C38 C39 C40 122.1(4) . . ?
O10 C39 C40 110.0(3) . . ?
C41 C40 O9 128.0(4) . . ?
C41 C40 C39 121.7(4) . . ?
O9 C40 C39 110.2(4) . . ?
C40 C41 C42 116.7(4) . . ?
C40 C41 H41 121.7 . . ?
C42 C41 H41 121.7 . . ?
C37 C42 C41 121.9(4) . . ?
C37 C42 C32 112.2(4) . . ?
C41 C42 C32 125.8(4) . . ?
C48 C43 O12 127.5(4) . . ?
C48 C43 C44 122.4(4) . . ?
O12 C43 C44 110.1(4) . . ?
C45 C44 O11 127.5(4) . . ?
C45 C44 C43 121.8(4) . . ?
O11 C44 C43 110.7(4) . . ?
C44 C45 C46 116.7(4) . . ?
C44 C45 H45 121.7 . . ?
C46 C45 H45 121.7 . . ?
C47 C46 C45 121.3(4) . . ?
C47 C46 C49 111.1(4) . . ?
C45 C46 C49 127.6(4) . . ?
C46 C47 C48 121.6(4) . . ?
C46 C47 C53 111.6(4) . . ?
C48 C47 C53 126.6(4) . . ?
C43 C48 C47 116.2(4) . . ?
C43 C48 H48 121.9 . . ?
C47 C48 H48 121.9 . . ?
C46 C49 C50 113.5(4) . . ?
C46 C49 C51 109.6(3) . . ?
C50 C49 C51 108.7(4) . . ?
C46 C49 C52 100.4(3) . . ?
C50 C49 C52 112.4(3) . . ?
C51 C49 C52 112.1(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 C49 108.1(3) . . ?
C53 C52 H52A 110.1 . . ?
C49 C52 H52A 110.1 . . ?
C53 C52 H52B 110.1 . . ?
C49 C52 H52B 110.1 . . ?
H52A C52 H52B 108.4 . . ?
C63 C53 C47 112.5(3) . . ?
C63 C53 C52 113.3(3) . . ?
C47 C53 C52 100.5(3) . . ?
C63 C53 C54 101.4(3) . . ?
C47 C53 C54 114.5(3) . . ?
C52 C53 C54 115.2(3) . . ?
C63 C53 B1 10.84(19) . . ?
C47 C53 B1 102.1(2) . . ?
C52 C53 B1 113.9(2) . . ?
C54 C53 B1 109.7(2) . . ?
C63 C53 B3 101.4(2) . . ?
C47 C53 B3 11.5(2) . . ?
C52 C53 B3 108.4(2) . . ?
C54 C53 B3 116.2(2) . . ?
B1 C53 B3 91.21(9) . . ?
C53 C54 C55 107.6(3) . . ?
C53 C54 H54A 110.2 . . ?
C55 C54 H54A 110.2 . . ?
C53 C54 H54B 110.2 . . ?
C55 C54 H54B 110.2 . . ?
H54A C54 H54B 108.5 . . ?
C58 C55 C57 112.6(4) . . ?
C58 C55 C56 110.0(4) . . ?
C57 C55 C56 109.5(4) . . ?
C58 C55 C54 101.1(3) . . ?
C57 C55 C54 111.4(4) . . ?
C56 C55 C54 112.0(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C63 C58 C59 120.2(4) . . ?
C63 C58 C55 111.3(4) . . ?
C59 C58 C55 128.5(4) . . ?
C60 C59 C58 117.1(4) . . ?
C60 C59 H59 121.5 . . ?
C58 C59 H59 121.5 . . ?
C59 C60 O2 127.6(4) . . ?
C59 C60 C61 122.4(4) . . ?
O2 C60 C61 110.0(3) . . ?
O1 C61 C62 127.1(4) . . ?
O1 C61 C60 111.1(4) . . ?
C62 C61 C60 121.7(4) . . ?
C61 C62 C63 116.2(4) . . ?
C61 C62 H62 121.9 . . ?
C63 C62 H62 121.9 . . ?
C58 C63 C62 122.4(4) . . ?
C58 C63 C53 111.0(3) . . ?
C62 C63 C53 126.5(4) . . ?
N1 C70 C71 106.7(5) . . ?
N1 C70 H70A 110.4 . . ?
C71 C70 H70A 110.4 . . ?
N1 C70 H70B 110.4 . . ?
C71 C70 H70B 110.4 . . ?
H70A C70 H70B 108.6 . . ?
N2 C71 C70 114.2(6) . . ?
N2 C71 H71A 108.7 . . ?
C70 C71 H71A 108.7 . . ?
N2 C71 H71B 108.7 . . ?
C70 C71 H71B 108.7 . . ?
H71A C71 H71B 107.6 . . ?
C73 C72 N1 107.2(5) . . ?
C73 C72 O1 96.4(4) . . ?
N1 C72 O1 126.0(4) . . ?
C73 C72 H72A 110.3 . . ?
N1 C72 H72A 110.3 . . ?
O1 C72 H72A 105.5 . . ?
C73 C72 H72B 110.3 . . ?
N1 C72 H72B 110.3 . . ?
O1 C72 H72B 17.4 . . ?
H72A C72 H72B 108.5 . . ?
N2 C73 C72 112.1(5) . . ?
N2 C73 O12 85.6(3) . . ?
C72 C73 O12 143.0(6) . . ?
N2 C73 H73A 109.2 . . ?
C72 C73 H73A 109.2 . . ?
O12 C73 H73A 34.3 . . ?
N2 C73 H73B 109.2 . . ?
C72 C73 H73B 109.2 . . ?
O12 C73 H73B 93.8 . . ?
H73A C73 H73B 107.9 . . ?
N1 C74 C75 106.4(5) . . ?
N1 C74 O8 110.3(3) . . ?
C75 C74 O8 94.4(4) . . ?
N1 C74 H74A 110.4 . . ?
C75 C74 H74A 110.4 . . ?
O8 C74 H74A 122.8 . . ?
N1 C74 H74B 110.4 . . ?
C75 C74 H74B 110.4 . . ?
O8 C74 H74B 17.5 . . ?
H74A C74 H74B 108.6 . . ?
N2 C75 C74 112.6(5) . . ?
N2 C75 H75A 109.1 . . ?
C74 C75 H75A 109.1 . . ?
N2 C75 H75B 109.1 . . ?
C74 C75 H75B 109.1 . . ?
H75A C75 H75B 107.8 . . ?
N4 C80 C81 110.4(5) . . ?
N4 C80 H80A 109.6 . . ?
C81 C80 H80A 109.6 . . ?
N4 C80 H80B 109.6 . . ?
C81 C80 H80B 109.6 . . ?
H80A C80 H80B 108.1 . . ?
N3 C81 C80 108.7(5) . . ?
N3 C81 H81A 109.9 . . ?
C80 C81 H81A 109.9 . . ?
N3 C81 H81B 109.9 . . ?
C80 C81 H81B 109.9 . . ?
H81A C81 H81B 108.3 . . ?
N4 C82 C83 110.9(5) . . ?
N4 C82 H82A 109.5 . . ?
C83 C82 H82A 109.5 . . ?
N4 C82 H82B 109.5 . . ?
C83 C82 H82B 109.5 . . ?
H82A C82 H82B 108.1 . . ?
N3 C83 C82 109.2(5) . . ?
N3 C83 H83A 109.8 . . ?
C82 C83 H83A 109.8 . . ?
N3 C83 H83B 109.8 . . ?
C82 C83 H83B 109.8 . . ?
H83A C83 H83B 108.3 . . ?
N4 C84 C85 110.3(5) . . ?
N4 C84 H84A 109.6 . . ?
C85 C84 H84A 109.6 . . ?
N4 C84 H84B 109.6 . . ?
C85 C84 H84B 109.6 . . ?
H84A C84 H84B 108.1 . . ?
N3 C85 C84 108.6(5) . . ?
N3 C85 H85A 110.0 . . ?
C84 C85 H85A 110.0 . . ?
N3 C85 H85B 110.0 . . ?
C84 C85 H85B 110.0 . . ?
H85A C85 H85B 108.3 . . ?
N6 C86 C87 111.8(4) . . ?
N6 C86 H86A 109.3 . . ?
C87 C86 H86A 109.3 . . ?
N6 C86 H86B 109.3 . . ?
C87 C86 H86B 109.3 . . ?
H86A C86 H86B 107.9 . . ?
C86 C87 N5 109.0(4) . . ?
C86 C87 H87A 109.9 . . ?
N5 C87 H87A 109.9 . . ?
C86 C87 H87B 109.9 . . ?
N5 C87 H87B 109.9 . . ?
H87A C87 H87B 108.3 . . ?
N6 C88 C89 110.8(5) . . ?
N6 C88 H88A 109.5 . . ?
C89 C88 H88A 109.5 . . ?
N6 C88 H88B 109.5 . . ?
C89 C88 H88B 109.5 . . ?
H88A C88 H88B 108.1 . . ?
N5 C89 C88 108.5(5) . . ?
N5 C89 H89A 110.0 . . ?
C88 C89 H89A 110.0 . . ?
N5 C89 H89B 110.0 . . ?
C88 C89 H89B 110.0 . . ?
H89A C89 H89B 108.4 . . ?
N6 C90 C91 112.1(5) . . ?
N6 C90 H90A 109.2 . . ?
C91 C90 H90A 109.2 . . ?
N6 C90 H90B 109.2 . . ?
C91 C90 H90B 109.2 . . ?
H90A C90 H90B 107.9 . . ?
N5 C91 C90 107.2(5) . . ?
N5 C91 H91A 110.3 . . ?
C90 C91 H91A 110.3 . . ?
N5 C91 H91B 110.3 . . ?
C90 C91 H91B 110.3 . . ?
H91A C91 H91B 108.5 . . ?
O4 B1 O3 105.8(4) . . ?
O4 B1 O1 112.0(4) . . ?
O3 B1 O1 112.6(4) . . ?
O4 B1 O2 110.9(4) . . ?
O3 B1 O2 112.1(4) . . ?
O1 B1 O2 103.6(3) . . ?
O5 B2 O7 110.9(5) . . ?
O5 B2 O8 113.6(4) . . ?
O7 B2 O8 104.6(4) . . ?
O5 B2 O6 104.5(4) . . ?
O7 B2 O6 112.9(4) . . ?
O8 B2 O6 110.6(5) . . ?
O10 B3 O9 105.2(4) . . ?
O10 B3 O11 114.3(4) . . ?
O9 B3 O11 110.4(4) . . ?
O10 B3 O12 111.7(4) . . ?
O9 B3 O12 111.2(4) . . ?
O11 B3 O12 104.2(4) . . ?
C100 O15 C96 99.7(12) . . ?
C94 C92 O14 120.2(12) . . ?
O14 C92 C93 98.8(7) . . ?
O15 C96 C97 111.7(11) . . ?
C98 C99 C100 100.0(11) . . ?
C98 O17 C116 107.3(11) . 1_556 ?
O17 C98 C97 94.9(14) . . ?
O17 C98 C99 139.0(15) . . ?
C97 C98 C99 109.1(15) . . ?
C101 C102 C103 111(3) . . ?
C103 C102 C105 125(2) . . ?
C101 C102 C107 105(3) . . ?
C103 C102 C107 118(2) . . ?
C105 C102 O16 103.2(17) . . ?
C107 C102 O16 143.2(19) . . ?
C98 C97 C96 119.0(15) . . ?
C102 C101 O16 106(3) . . ?
C102 C101 C113 108(3) . . ?
O16 C101 C113 111(2) . . ?
C105 C101 C103 97(2) . . ?
C107 C105 C101 109(3) . . ?
C106 C105 C101 115(3) . . ?
C107 C105 C113 112(3) . . ?
C106 C105 C102 117(3) . . ?
C99 C100 C96 101.1(9) . . ?
C112 C106 C105 114(3) . . ?
C114 C106 C105 119(3) . . ?
C112 C106 C113 101(2) . . ?
C113 C106 C107 97(2) . . ?
C108 C107 C106 104(3) . . ?
C106 C107 C102 98(2) . . ?
C102 C107 C104 101(2) . 2 ?
C103 C104 C108 122(4) . 2 ?
C106 C113 C101 112(2) . . ?
C114 C113 C105 107(3) . . ?
C101 C113 C112 128.4(19) . . ?
C113 C114 C112 101(3) . . ?
C109 C110 C115 124.7(12) . . ?
C111 C110 C115 108.1(14) 2_665 . ?
C111 C110 O19 106.2(18) 2_665 . ?
C110 C109 O18 117.1(12) . . ?
C111 C109 O18 95.7(13) 2_665 . ?
C111 C109 O19 91.3(17) 2_665 . ?
C104 C103 C102 120(4) . . ?
C93 C94 C92 104.6(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C61 1.362(4) . ?
O1 B1 1.487(6) . ?
O1 C72 3.279(7) . ?
O2 C60 1.380(5) . ?
O2 B1 1.509(5) . ?
O3 C2 1.376(5) . ?
O3 B1 1.474(6) . ?
O4 C1 1.373(5) . ?
O4 B1 1.473(6) . ?
O5 C19 1.355(5) . ?
O5 B2 1.471(6) . ?
O6 C18 1.386(5) . ?
O6 B2 1.495(7) . ?
O7 C22 1.372(5) . ?
O7 B2 1.480(7) . ?
O8 C27 1.354(6) . ?
O8 B2 1.486(6) . ?
O8 C74 3.353(6) . ?
O9 C40 1.368(5) . ?
O9 B3 1.491(6) . ?
O10 C39 1.370(5) . ?
O10 B3 1.460(6) . ?
O11 C44 1.374(4) . ?
O11 B3 1.493(6) . ?
O12 C43 1.381(5) . ?
O12 B3 1.494(6) . ?
O12 C73 3.391(7) . ?
O13 H13A 0.92(2) . ?
O13 H13B 0.92(2) . ?
N1 C70 1.470(7) . ?
N1 C72 1.497(7) . ?
N1 C74 1.501(6) . ?
N1 H1 0.9300 . ?
N2 C71 1.433(7) . ?
N2 C75 1.454(7) . ?
N2 C73 1.481(8) . ?
N3 C83 1.482(7) . ?
N3 C81 1.516(6) . ?
N3 C85 1.516(7) . ?
N4 C80 1.471(7) . ?
N4 C82 1.480(7) . ?
N4 C84 1.489(6) . ?
N4 H4 0.9300 . ?
N5 C91 1.481(7) . ?
N5 C89 1.500(7) . ?
N5 C87 1.506(6) . ?
N5 H5 0.9300 . ?
N6 C90 1.439(8) . ?
N6 C88 1.461(8) . ?
N6 C86 1.473(6) . ?
C1 C2 1.382(6) . ?
C1 C6 1.386(6) . ?
C2 C3 1.395(6) . ?
C3 C4 1.399(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(6) . ?
C4 C7 1.512(6) . ?
C5 C6 1.397(6) . ?
C5 C11 1.517(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.528(7) . ?
C7 C9 1.542(6) . ?
C7 C10 1.557(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.543(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C21 1.529(6) . ?
C11 C12 1.558(7) . ?
C11 B1 6.055(7) . ?
C11 B2 6.090(8) . ?
C12 C13 1.534(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C16 1.517(7) . ?
C13 C15 1.538(7) . ?
C13 C14 1.551(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.363(6) . ?
C16 C17 1.412(6) . ?
C17 C18 1.395(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.371(6) . ?
C19 C20 1.392(6) . ?
C20 C21 1.407(6) . ?
C20 H20 0.9500 . ?
C22 C23 1.371(7) . ?
C22 C27 1.398(6) . ?
C23 C24 1.414(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(6) . ?
C24 C28 1.516(7) . ?
C25 C26 1.398(6) . ?
C25 C32 1.530(6) . ?
C26 C27 1.397(6) . ?
C26 H26 0.9500 . ?
C28 C29 1.498(7) . ?
C28 C31 1.557(6) . ?
C28 C30 1.559(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.573(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C42 1.529(6) . ?
C32 C33 1.547(6) . ?
C32 B2 6.077(7) . ?
C32 B3 6.080(7) . ?
C33 C34 1.559(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.526(7) . ?
C34 C37 1.534(6) . ?
C34 C36 1.542(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.381(6) . ?
C37 C38 1.411(5) . ?
C38 C39 1.364(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.403(6) . ?
C40 C41 1.366(5) . ?
C41 C42 1.401(6) . ?
C41 H41 0.9500 . ?
C43 C48 1.379(5) . ?
C43 C44 1.397(6) . ?
C44 C45 1.370(6) . ?
C45 C46 1.414(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.388(6) . ?
C46 C49 1.514(6) . ?
C47 C48 1.404(6) . ?
C47 C53 1.537(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.535(6) . ?
C49 C51 1.547(5) . ?
C49 C52 1.550(5) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.541(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C63 1.527(5) . ?
C53 C54 1.546(5) . ?
C53 B1 6.097(6) . ?
C53 B3 6.104(6) . ?
C54 C55 1.549(5) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C58 1.524(5) . ?
C55 C57 1.531(6) . ?
C55 C56 1.548(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C63 1.396(6) . ?
C58 C59 1.408(5) . ?
C59 C60 1.372(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.391(6) . ?
C61 C62 1.384(5) . ?
C62 C63 1.398(5) . ?
C62 H62 0.9500 . ?
C70 C71 1.485(8) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.496(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.502(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C80 C81 1.519(7) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.506(9) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 C85 1.518(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.498(7) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 C89 1.536(8) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.550(7) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
O14 C92 1.463(10) . ?
O16 C101 1.30(2) . ?
O15 C100 1.125(18) . ?
O15 C96 1.436(12) . ?
C96 C97 1.61(2) . ?
C99 C98 1.524(18) . ?
C99 C100 1.67(2) . ?
O17 C98 1.376(16) . ?
O17 C116 1.622(16) 1_556 ?
C117 O20 1.24(2) . ?
C98 C97 1.41(2) . ?
C95 C94 1.528(19) . ?
C102 C101 1.09(3) . ?
C102 C103 1.27(4) . ?
C102 C105 1.66(4) . ?
C101 C105 1.51(4) . ?
C101 C113 1.54(4) . ?
C105 C107 1.25(4) . ?
C105 C106 1.38(4) . ?
C105 C113 1.55(4) . ?
C106 C113 1.40(3) . ?
C107 C108 1.40(4) . ?
C104 C103 1.27(4) . ?
C104 C108 1.53(4) 2 ?
C108 C104 1.53(4) 2 ?
C112 C114 1.32(3) . ?
C110 C109 1.246(15) . ?
C110 C111 1.40(3) 2_665 ?
C110 C115 1.413(13) . ?
C110 O19 1.44(3) . ?
C109 C111 1.38(3) 2_665 ?
C111 C109 1.38(3) 2_665 ?
C111 C110 1.40(3) 2_665 ?
