#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:59:14 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178763 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/17/4101789.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_4101789
loop_
_publ_author_name
'Naoki Nishimura'
'Kenji Yoza'
'Kenji Kobayashi'
_publ_section_title
;
 Guest-Encapsulation Properties of a Self-Assembled Capsule by Dynamic
 Boronic Ester Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              777
_journal_page_last               790
_journal_paper_doi               10.1021/ja9084918
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C136 H115 B4 O18'
_chemical_formula_weight         2080.52
_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                76.646(2)
_cell_angle_beta                 86.741(2)
_cell_angle_gamma                67.404(2)
_cell_formula_units_Z            2
_cell_length_a                   15.453(2)
_cell_length_b                   16.161(2)
_cell_length_c                   24.311(3)
_cell_measurement_reflns_used    4579
_cell_measurement_temperature    100
_cell_measurement_theta_max      19.57
_cell_measurement_theta_min      2.20
_cell_volume                     5450.3(12)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0769
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            42094
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9984
_exptl_absorpt_correction_T_min  0.9765
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2190
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       0.0040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1775
_refine_ls_number_reflns         14186
_refine_ls_number_restraints     2215
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0867
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1083P)²+13.2912P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2146
_refine_ls_wR_factor_ref         0.2622
_reflns_number_gt                8232
_reflns_number_total             14186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9084918_si_002.cif
_cod_data_source_block           p-1
_cod_original_cell_volume        5450.6(13)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4101789
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
B1 B 0.1863(4) -0.1679(3) 0.7976(2) 0.0374(15) Uani 1 1 d DU B .
B4A B -0.2248(9) 0.5558(8) 0.4564(4) 0.040(3) Uani 0.50 1 d PDU . 1
B4B B -0.2765(11) 0.5399(8) 0.4641(4) 0.043(3) Uani 0.50 1 d PDU . 2
B2J B -0.0613(5) -0.3912(6) 0.7306(6) 0.037(2) Uani 0.796(5) 1 d PDU A 3
B3J B -0.5054(8) 0.3219(4) 0.3890(4) 0.081(3) Uani 0.796(5) 1 d PDU . 3
B2K B -0.0550(19) -0.379(2) 0.732(3) 0.040(3) Uani 0.204(5) 1 d PDU A 4
B3K B -0.491(2) 0.344(2) 0.4073(15) 0.074(5) Uani 0.204(5) 1 d PDU . 4
C6 C 0.2436(3) -0.4256(3) 0.8600(2) 0.0268(11) Uani 1 1 d U . .
C10 C 0.1989(3) -0.3312(3) 0.8417(2) 0.0312(12) Uani 1 1 d U A .
C11 C 0.3392(3) -0.4627(3) 0.8519(2) 0.0272(12) Uani 1 1 d U . .
H11A H 0.3716 -0.5274 0.8639 0.033 Uiso 1 1 calc R . .
C12 C 0.1516(3) -0.5064(3) 0.8353(2) 0.0311(12) Uani 1 1 d U . .
C13 C 0.1877(3) -0.4840(3) 0.8845(2) 0.0284(12) Uani 1 1 d U . .
H13A H 0.1315 -0.4438 0.9016 0.034 Uiso 1 1 calc R . .
C14 C 0.1020(3) -0.0317(3) 0.7466(2) 0.0360(13) Uani 1 1 d DU B .
C15 C 0.2446(4) -0.2747(3) 0.8165(2) 0.0333(12) Uani 1 1 d U . .
C18 C 0.0535(4) 0.0421(3) 0.7041(2) 0.0375(13) Uani 1 1 d U B .
H18A H 0.0491 0.0349 0.6668 0.045 Uiso 1 1 calc R . .
C19 C 0.3410(4) -0.3155(3) 0.8100(2) 0.0387(13) Uani 1 1 d U . .
C20 C 0.4947(4) -0.4534(4) 0.8173(3) 0.0462(15) Uani 1 1 d U . .
H20A H 0.5217 -0.4066 0.8183 0.055 Uiso 1 1 calc R . .
C21 C 0.2389(4) -0.5678(4) 0.9317(2) 0.0342(13) Uani 1 1 d U . .
H21A H 0.2000 -0.6051 0.9424 0.041 Uiso 1 1 calc R . .
H21B H 0.2988 -0.6065 0.9177 0.041 Uiso 1 1 calc R . .
C22 C 0.0325(4) -0.4608(4) 0.7601(2) 0.0418(14) Uani 1 1 d U . .
C24 C 0.1668(4) -0.6051(4) 0.7699(2) 0.0483(15) Uani 1 1 d U . .
C26 C 0.3902(3) -0.4101(3) 0.8271(2) 0.0335(13) Uani 1 1 d U . .
C27 C 0.1090(4) -0.0236(3) 0.8004(2) 0.0411(14) Uani 1 1 d DU B .
C28 C 0.1985(4) -0.5854(3) 0.8157(2) 0.0350(13) Uani 1 1 d U A .
H28A H 0.2557 -0.6285 0.8345 0.042 Uiso 1 1 calc R . .
C29 C 0.0680(4) -0.4446(3) 0.8061(2) 0.0361(13) Uani 1 1 d U A .
C30 C 0.0412(4) -0.2889(3) 0.8071(2) 0.0357(13) Uani 1 1 d U A .
H30A H -0.0152 -0.2311 0.8008 0.043 Uiso 1 1 calc R . .
H30B H 0.0736 -0.2919 0.7709 0.043 Uiso 1 1 calc R . .
C32 C 0.5058(4) -0.4698(4) 0.7574(3) 0.0592(18) Uani 1 1 d U . .
C34 C 0.0108(4) 0.1284(3) 0.7175(2) 0.0385(13) Uani 1 1 d DU . .
C37 C 0.0675(4) 0.0591(4) 0.8155(3) 0.0479(15) Uani 1 1 d U . .
H37A H 0.0718 0.0648 0.8531 0.057 Uiso 1 1 calc R B .
C39 C 0.5494(4) -0.5400(4) 0.8618(3) 0.0460(15) Uani 1 1 d U . .
H39A H 0.5214 -0.5864 0.8639 0.055 Uiso 1 1 calc R . .
H39B H 0.6151 -0.5663 0.8502 0.055 Uiso 1 1 calc R . .
C40 C 0.2237(5) -0.6911(4) 0.7478(3) 0.0625(18) Uani 1 1 d U A .
H40A H 0.1774 -0.7077 0.7303 0.075 Uiso 1 1 calc R . .
C41 C 0.0185(4) 0.1344(4) 0.7727(2) 0.0435(14) Uani 1 1 d U B .
H41A H -0.0111 0.1928 0.7818 0.052 Uiso 1 1 calc R . .
C42 C 0.2587(4) -0.5389(4) 0.9835(2) 0.0478(15) Uani 1 1 d U . .
H42A H 0.3043 -0.5091 0.9731 0.057 Uiso 1 1 calc R . .
H42B H 0.1997 -0.4917 0.9925 0.057 Uiso 1 1 calc R . .
C45 C 0.5486(4) -0.5195(4) 0.9196(3) 0.0544(16) Uani 1 1 d U . .
H45A H 0.5748 -0.4717 0.9170 0.065 Uiso 1 1 calc R . .
H45B H 0.4828 -0.4942 0.9312 0.065 Uiso 1 1 calc R . .
C46 C 0.0826(5) -0.5414(4) 0.7435(3) 0.0536(16) Uani 1 1 d U A .
C48 C 0.4073(4) -0.2506(4) 0.7293(3) 0.0628(19) Uani 1 1 d U . .
H48A H 0.3597 -0.2620 0.7100 0.075 Uiso 1 1 calc R . .
H48B H 0.4037 -0.1876 0.7116 0.075 Uiso 1 1 calc R . .
C49 C 0.7009(5) -0.6383(4) 0.9657(3) 0.0690(19) Uani 1 1 d U . .
H49A H 0.7330 -0.6111 0.9373 0.083 Uiso 1 1 calc R . .
C51 C 0.3753(6) -0.6757(4) 0.7088(3) 0.068(2) Uani 1 1 d U A .
H51A H 0.4038 -0.7045 0.7455 0.082 Uiso 1 1 calc R . .
C52 C 0.6035(4) -0.6023(4) 0.9645(3) 0.0531(16) Uani 1 1 d U . .
C54 C 0.2825(6) -0.6647(4) 0.7005(3) 0.073(2) Uani 1 1 d U . .
C56 C 0.2960(4) -0.6134(5) 1.0365(3) 0.0615(18) Uani 1 1 d U . .
C57 C 0.5209(5) -0.5659(4) 0.6895(3) 0.077(2) Uani 1 1 d DU . .
C59 C 0.9126(5) 0.0338(4) 0.0222(3) 0.0555(17) Uani 1 1 d U . .
H59A H 0.8522 0.0571 0.0373 0.067 Uiso 1 1 calc R . .
C60 C 0.2504(4) -0.8665(4) 0.8899(3) 0.0627(18) Uani 1 1 d U . .
C61 C 0.2768(5) -0.7741(4) 0.7948(3) 0.0580(17) Uani 1 1 d U . .
H61A H 0.3166 -0.7576 0.8173 0.070 Uiso 1 1 calc R A .
H61B H 0.3182 -0.8253 0.7780 0.070 Uiso 1 1 calc R . .
C62 C 0.4379(9) -0.4894(7) 0.5633(4) 0.154(4) Uani 1 1 d U A .
H62A H 0.3827 -0.4507 0.5811 0.185 Uiso 1 1 calc R . .
H62B H 0.4358 -0.4587 0.5228 0.185 Uiso 1 1 calc R . .
C63 C 0.5157(4) -0.5525(4) 0.7446(3) 0.0596(19) Uani 1 1 d U . .
H63A H 0.5190 -0.6026 0.7750 0.072 Uiso 1 1 calc R . .
C68 C 0.9798(5) 0.0660(4) 0.0310(3) 0.0583(18) Uani 1 1 d U . .
H68A H 0.9661 0.1114 0.0525 0.070 Uiso 1 1 calc R . .
C69 C 0.3010(5) -0.9598(5) 0.8957(4) 0.081(2) Uani 1 1 d U . .
H69A H 0.3060 -0.9862 0.8640 0.097 Uiso 1 1 calc R . .
C70 C 0.2071(5) -0.8051(4) 0.8336(3) 0.073(2) Uani 1 1 d U A .
H70A H 0.1542 -0.7499 0.8402 0.087 Uiso 1 1 calc R . .
H70B H 0.1813 -0.8384 0.8140 0.087 Uiso 1 1 calc R . .
C71 C 0.5013(4) -0.3976(5) 0.7117(4) 0.077(2) Uani 1 1 d U . .
C72 C 0.9335(5) -0.0326(4) -0.0088(3) 0.0589(18) Uani 1 1 d U . .
H72A H 0.8874 -0.0553 -0.0149 0.071 Uiso 1 1 calc R . .
C73 C 0.4281(6) -0.6467(4) 0.6661(3) 0.083(2) Uani 1 1 d DU . .
C77 C 0.0286(5) 0.4937(6) 0.0539(3) 0.074(2) Uani 1 1 d U . .
H77A H 0.0488 0.4891 0.0911 0.089 Uiso 1 1 calc R . .
C81 C -0.0038(5) 0.5775(6) 0.0164(3) 0.077(2) Uani 1 1 d U . .
H81A H -0.0068 0.6311 0.0276 0.092 Uiso 1 1 calc R . .
C83 C 0.5611(5) -0.6433(5) 1.0055(3) 0.070(2) Uani 1 1 d U . .
H83A H 0.4946 -0.6196 1.0053 0.084 Uiso 1 1 calc R . .
C84 C 0.3532(5) -0.7026(6) 1.0346(3) 0.103(3) Uani 1 1 d U . .
H84A H 0.3659 -0.7197 0.9993 0.123 Uiso 1 1 calc R . .
C87 C 0.7520(6) -0.7137(5) 1.0078(4) 0.085(2) Uani 1 1 d U . .
H87A H 0.8186 -0.7379 1.0081 0.101 Uiso 1 1 calc R . .
C89 C 0.5167(6) -0.4908(5) 0.6464(3) 0.103(3) Uani 1 1 d U A .
C90 C 0.2435(7) -0.6247(5) 0.6460(3) 0.090(2) Uani 1 1 d U A .
C92 C 0.3837(8) -0.6063(5) 0.6129(3) 0.106(3) Uani 1 1 d U A .
C93 C 0.3446(6) -1.0156(6) 0.9468(4) 0.097(3) Uani 1 1 d U . .
H93A H 0.3780 -1.0799 0.9510 0.116 Uiso 1 1 calc R . .
C94 C 0.3694(6) -0.7355(7) 1.1364(4) 0.098(3) Uani 1 1 d U . .
H94A H 0.3977 -0.7763 1.1711 0.117 Uiso 1 1 calc R . .
C95 C 0.3107(6) -0.6515(7) 1.1381(3) 0.095(3) Uani 1 1 d U . .
H95A H 0.2933 -0.6342 1.1731 0.114 Uiso 1 1 calc R . .
C96 C 0.0785(6) -0.5400(5) 0.6448(3) 0.089(2) Uani 1 1 d U A .
H96A H 0.0277 -0.5203 0.6159 0.107 Uiso 1 1 calc R . .
H96B H 0.1003 -0.4890 0.6414 0.107 Uiso 1 1 calc R . .
C97 C 0.2759(5) -0.5905(6) 1.0883(3) 0.072(2) Uani 1 1 d U . .
H97A H 0.2357 -0.5292 1.0891 0.086 Uiso 1 1 calc R . .
C100 C 0.2936(8) -0.5936(5) 0.6013(3) 0.103(3) Uani 1 1 d U . .
C102 C 0.7065(6) -0.7525(6) 1.0484(4) 0.089(3) Uani 1 1 d U . .
H10B H 0.7415 -0.8035 1.0774 0.107 Uiso 1 1 calc R . .
C105 C 0.0321(5) 0.4161(6) 0.0381(3) 0.076(2) Uani 1 1 d U . .
H10C H 0.0538 0.3583 0.0644 0.091 Uiso 1 1 calc R . .
C106 C 0.2434(5) -0.8290(6) 0.9358(4) 0.080(2) Uani 1 1 d U . .
H10F H 0.2082 -0.7650 0.9322 0.096 Uiso 1 1 calc R . .
C107 C 0.5072(5) -0.4060(5) 0.6561(4) 0.097(3) Uani 1 1 d U . .
C116 C 0.3936(5) -0.7693(7) 1.0858(4) 0.122(3) Uani 1 1 d U . .
H11B H 0.4333 -0.8312 1.0862 0.147 Uiso 1 1 calc R . .
C117 C 0.6103(6) -0.7186(5) 1.0479(3) 0.088(2) Uani 1 1 d U . .
H11D H 0.5781 -0.7461 1.0760 0.105 Uiso 1 1 calc R . .
C121 C 0.3375(7) -0.9742(7) 0.9910(4) 0.108(3) Uani 1 1 d U . .
H12A H 0.3693 -1.0109 1.0258 0.129 Uiso 1 1 calc R . .
C129 C 0.2869(7) -0.8828(7) 0.9874(4) 0.104(3) Uani 1 1 d U . .
H12B H 0.2816 -0.8567 1.0193 0.125 Uiso 1 1 calc R . .
C1A C -0.0440(12) 0.2125(9) 0.6741(8) 0.047(3) Uani 0.50 1 d PDU B 1
H1AA H -0.0474 0.1933 0.6387 0.057 Uiso 0.50 1 calc PR B 1
H1AB H -0.1089 0.2376 0.6871 0.057 Uiso 0.50 1 calc PR B 1
C2A C -0.0090(7) 0.2887(6) 0.6601(4) 0.038(2) Uani 0.50 1 d PDU B 1
H2AA H 0.0534 0.2667 0.6433 0.046 Uiso 0.50 1 calc PR B 1
H2AB H -0.0013 0.3064 0.6954 0.046 Uiso 0.50 1 calc PR B 1
C3A C -0.0740(7) 0.3714(6) 0.6197(4) 0.039(2) Uani 0.50 1 d PDU B 1
C4A C -0.0665(9) 0.3848(8) 0.5617(5) 0.053(3) Uani 0.50 1 d PU B 1
H4AA H -0.0142 0.3441 0.5460 0.063 Uiso 0.50 1 calc PR B 1
C5A C -0.1333(8) 0.4558(6) 0.5270(4) 0.041(2) Uani 0.50 1 d PDU B 1
C6A C -0.2084(16) 0.515(2) 0.5487(4) 0.041(3) Uani 0.50 1 d PDU B 1
C7A C -0.2222(14) 0.5092(13) 0.6063(9) 0.044(3) Uani 0.50 1 d PU B 1
H7AA H -0.2744 0.5503 0.6218 0.053 Uiso 0.50 1 calc PR B 1
C8A C -0.1472(13) 0.4321(14) 0.6395(10) 0.045(3) Uani 0.50 1 d PU B 1
H8AA H -0.1502 0.4237 0.6794 0.054 Uiso 0.50 1 calc PR B 1
C1B C -0.0406(10) 0.2140(9) 0.6741(7) 0.048(3) Uani 0.50 1 d PDU B 2
H1BA H -0.0011 0.2510 0.6669 0.057 Uiso 0.50 1 calc PR B 2
H1BF H -0.0441 0.1952 0.6386 0.057 Uiso 0.50 1 calc PR B 2
C2B C -0.1368(8) 0.2763(7) 0.6844(5) 0.052(3) Uani 0.50 1 d PDU B 2
H2BA H -0.1360 0.2941 0.7207 0.063 Uiso 0.50 1 calc PR B 2
H2BB H -0.1794 0.2427 0.6880 0.063 Uiso 0.50 1 calc PR B 2
C3B C -0.1742(9) 0.3613(7) 0.6383(4) 0.051(2) Uani 0.50 1 d PDU B 2
C4B C -0.2084(9) 0.3588(9) 0.5867(5) 0.057(3) Uani 0.50 1 d PU B 2
H4BA H -0.2145 0.3049 0.5813 0.068 Uiso 0.50 1 calc PR B 2
C5B C -0.2326(9) 0.4372(7) 0.5441(4) 0.051(2) Uani 0.50 1 d PDU B 2
C6B C -0.2257(16) 0.517(2) 0.5508(5) 0.041(3) Uani 0.50 1 d PDU B 2
C7B C -0.1993(13) 0.5227(14) 0.6010(8) 0.043(3) Uani 0.50 1 d PU B 2
H7BA H -0.2000 0.5797 0.6058 0.052 Uiso 0.50 1 calc PR B 2
C8B C -0.1715(13) 0.4473(14) 0.6451(10) 0.043(3) Uani 0.50 1 d PU B 2
H8BA H -0.1504 0.4510 0.6800 0.051 Uiso 0.50 1 calc PR B 2
C1BA C 0.1857(3) 0.0774(3) 0.23541(13) 0.0554(17) Uani 1 1 d GU . .
H1BB H 0.2019 0.0586 0.2747 0.066 Uiso 1 1 calc R . .
C2BA C 0.1339(3) 0.0390(2) 0.21243(17) 0.0540(16) Uani 1 1 d GU . .
H2BC H 0.1146 -0.0060 0.2360 0.065 Uiso 1 1 calc R . .
C3BA C 0.1102(3) 0.0666(3) 0.15492(18) 0.0572(16) Uani 1 1 d GU . .
H3BA H 0.0748 0.0403 0.1392 0.069 Uiso 1 1 calc R . .
C4BA C 0.1385(3) 0.1325(3) 0.12039(13) 0.0579(17) Uani 1 1 d GU . .
H4BB H 0.1223 0.1513 0.0811 0.070 Uiso 1 1 calc R . .
C5BA C 0.1903(3) 0.1708(2) 0.14337(16) 0.0533(16) Uani 1 1 d GU . .
H5BA H 0.2096 0.2159 0.1198 0.064 Uiso 1 1 calc R . .
C6BA C 0.2140(3) 0.1433(3) 0.20088(17) 0.0521(16) Uani 1 1 d GU . .
H6BA H 0.2494 0.1695 0.2166 0.063 Uiso 1 1 calc R . .
C1BB C 0.1901(3) 0.6386(3) 0.19239(19) 0.080(2) Uani 1 1 d GU . .
H1BC H 0.2380 0.6030 0.2208 0.097 Uiso 1 1 calc R . .
C2BB C 0.1203(3) 0.6081(3) 0.18392(19) 0.075(2) Uani 1 1 d GU . .
H2BD H 0.1204 0.5516 0.2065 0.089 Uiso 1 1 calc R . .
C3BB C 0.0502(3) 0.6603(3) 0.1424(2) 0.0665(18) Uani 1 1 d GU . .
H3BB H 0.0025 0.6394 0.1366 0.080 Uiso 1 1 calc R . .
C4BB C 0.0500(3) 0.7429(3) 0.10931(17) 0.0693(19) Uani 1 1 d GU . .
H4BC H 0.0022 0.7786 0.0809 0.083 Uiso 1 1 calc R . .
C5BB C 0.1199(4) 0.7734(3) 0.11778(19) 0.076(2) Uani 1 1 d GU . .
H5BB H 0.1198 0.8299 0.0952 0.091 Uiso 1 1 calc R . .
C6BB C 0.1899(3) 0.7213(3) 0.1593(2) 0.082(2) Uani 1 1 d GU . .
H6BB H 0.2377 0.7421 0.1651 0.098 Uiso 1 1 calc R . .
C1BC C 0.5153(2) 0.8314(3) 0.10457(18) 0.0571(17) Uani 1 1 d GU . .
H1BD H 0.5799 0.8160 0.0968 0.069 Uiso 1 1 calc R . .
C2BC C 0.4654(3) 0.7878(2) 0.08500(16) 0.0540(16) Uani 1 1 d GU . .
H2BE H 0.4959 0.7426 0.0638 0.065 Uiso 1 1 calc R . .
C3BC C 0.3710(3) 0.8104(3) 0.09641(17) 0.0502(15) Uani 1 1 d GU . .
H3BC H 0.3369 0.7806 0.0830 0.060 Uiso 1 1 calc R . .
C4BC C 0.3264(2) 0.8765(3) 0.12740(17) 0.0523(16) Uani 1 1 d GU . .
H4BD H 0.2619 0.8919 0.1352 0.063 Uiso 1 1 calc R . .
C5BC C 0.3763(3) 0.9201(2) 0.14698(16) 0.0560(17) Uani 1 1 d GU . .
H5BC H 0.3459 0.9653 0.1682 0.067 Uiso 1 1 calc R . .
C6BC C 0.4708(3) 0.8976(3) 0.13556(17) 0.0565(16) Uani 1 1 d GU . .
H6BC H 0.5049 0.9274 0.1489 0.068 Uiso 1 1 calc R . .
C1BD C 0.5744(4) 0.9057(4) 0.3089(3) 0.099(2) Uani 1 1 d GU . .
H1BE H 0.5421 0.8682 0.3277 0.119 Uiso 1 1 calc R . .
C2BD C 0.5285(3) 0.9830(5) 0.2666(3) 0.111(3) Uani 1 1 d GU . .
H2BF H 0.4648 0.9984 0.2565 0.133 Uiso 1 1 calc R . .
C3BD C 0.5757(4) 1.0378(4) 0.2391(3) 0.117(3) Uani 1 1 d GU . .
H3BD H 0.5443 1.0907 0.2102 0.140 Uiso 1 1 calc R . .
C4BD C 0.6689(4) 1.0152(4) 0.2539(3) 0.098(2) Uani 1 1 d GU . .
H4BE H 0.7012 1.0527 0.2351 0.117 Uiso 1 1 calc R . .
C5BD C 0.7149(3) 0.9379(4) 0.2962(3) 0.091(2) Uani 1 1 d GU . .
H5BD H 0.7786 0.9224 0.3063 0.109 Uiso 1 1 calc R . .
C6BD C 0.6677(4) 0.8831(3) 0.3237(2) 0.093(2) Uani 1 1 d GU . .
H6BD H 0.6991 0.8302 0.3526 0.112 Uiso 1 1 calc R . .
C1C C 0.0441(6) -0.1486(6) 0.6070(4) 0.070(3) Uani 0.50 1 d PGU C -1
H1CA H 0.0123 -0.1866 0.6255 0.084 Uiso 0.50 1 calc PR C -1
C2C C -0.0027(5) -0.0705(6) 0.5653(4) 0.071(3) Uani 0.50 1 d PGU C -1
H2CA H -0.0664 -0.0552 0.5554 0.086 Uiso 0.50 1 calc PR C -1
C3C C 0.0439(6) -0.0148(5) 0.5382(4) 0.069(3) Uani 0.50 1 d PGU C -1
C4C C 0.1372(6) -0.0372(6) 0.5527(4) 0.069(3) Uani 0.50 1 d PGU C -1
H4CA H 0.1690 0.0009 0.5341 0.082 Uiso 0.50 1 calc PR C -1
C5C C 0.1840(4) -0.1153(6) 0.5943(4) 0.071(3) Uani 0.50 1 d PGU C -1
H5CA H 0.2477 -0.1306 0.6042 0.085 Uiso 0.50 1 calc PR C -1
C6C C 0.1374(5) -0.1710(5) 0.6215(4) 0.055(3) Uani 0.50 1 d PGU C -1
C7C C 0.261(2) -0.410(2) 0.6957(17) 0.043(7) Uani 0.50 1 d PU C -1
H7CA H 0.2805 -0.4659 0.6809 0.065 Uiso 0.50 1 calc PR C -1
H7CB H 0.2145 -0.4117 0.7247 0.065 Uiso 0.50 1 calc PR C -1
H7CC H 0.3156 -0.4070 0.7123 0.065 Uiso 0.50 1 calc PR C -1
C8C C 0.222(3) -0.333(2) 0.6521(13) 0.053(5) Uani 0.50 1 d PU C -1
C1D C 0.6239(5) -0.7891(6) 0.5948(4) 0.050(3) Uani 0.452(5) 1 d PGU A 5
H1DA H 0.5578 -0.7577 0.5949 0.060 Uiso 0.452(5) 1 calc PR A 5
C2D C 0.6688(6) -0.7941(6) 0.5437(3) 0.059(3) Uani 0.452(5) 1 d PGU A 5
H2DA H 0.6335 -0.7661 0.5090 0.071 Uiso 0.452(5) 1 calc PR A 5
C3D C 0.7655(6) -0.8400(7) 0.5435(3) 0.062(3) Uani 0.452(5) 1 d PGU A 5
H3DA H 0.7962 -0.8434 0.5087 0.074 Uiso 0.452(5) 1 calc PR A 5
C4D C 0.8173(5) -0.8809(7) 0.5944(4) 0.058(3) Uani 0.452(5) 1 d PGU A 5
H4DA H 0.8834 -0.9123 0.5942 0.069 Uiso 0.452(5) 1 calc PR A 5
C5D C 0.7723(6) -0.8760(6) 0.6454(3) 0.055(3) Uani 0.452(5) 1 d PGU A 5
H5DA H 0.8077 -0.9040 0.6801 0.065 Uiso 0.452(5) 1 calc PR A 5
C6D C 0.6757(6) -0.8301(6) 0.6456(3) 0.041(2) Uani 0.452(5) 1 d PGU A 5
C7D C 0.6227(9) -0.8229(8) 0.7010(5) 0.044(3) Uani 0.452(5) 1 d PU A 5
H7DA H 0.5636 -0.8313 0.6962 0.052 Uiso 0.452(5) 1 calc PR A 5
H7DB H 0.6610 -0.8752 0.7312 0.052 Uiso 0.452(5) 1 calc PR A 5
C8D C 0.599(2) -0.739(2) 0.7210(13) 0.061(4) Uani 0.452(5) 1 d PU A 5
H8DA H 0.6566 -0.7270 0.7246 0.073 Uiso 0.452(5) 1 calc PR A 5
H8DB H 0.5716 -0.7458 0.7587 0.073 Uiso 0.452(5) 1 calc PR A 5
C9D C 0.5266(5) -0.6556(18) 0.678(3) 0.081(3) Uani 0.452(5) 1 d PDU A 5
H9D H 0.5571 -0.6576 0.6404 0.097 Uiso 0.452(5) 1 calc PR A 5
C1E C 0.7187(5) -0.6971(4) 0.6101(3) 0.048(3) Uani 0.548(5) 1 d PGU A 6
H1EA H 0.6987 -0.6384 0.6189 0.057 Uiso 0.548(5) 1 calc PR A 6
C2E C 0.7490(6) -0.7076(5) 0.5563(3) 0.069(3) Uani 0.548(5) 1 d PGU A 6
H2EA H 0.7498 -0.6560 0.5283 0.082 Uiso 0.548(5) 1 calc PR A 6
C3E C 0.7783(7) -0.7935(6) 0.5434(3) 0.082(3) Uani 0.548(5) 1 d PGU A 6
H3EA H 0.7990 -0.8006 0.5066 0.099 Uiso 0.548(5) 1 calc PR A 6
C4E C 0.7772(7) -0.8689(5) 0.5843(4) 0.081(3) Uani 0.548(5) 1 d PGU A 6
H4EA H 0.7972 -0.9276 0.5755 0.097 Uiso 0.548(5) 1 calc PR A 6
C5E C 0.7469(6) -0.8585(4) 0.6382(3) 0.061(3) Uani 0.548(5) 1 d PGU A 6
H5EA H 0.7462 -0.9101 0.6662 0.073 Uiso 0.548(5) 1 calc PR A 6
C6E C 0.7176(5) -0.7726(5) 0.6510(2) 0.038(2) Uani 0.548(5) 1 d PGU A 6
C7E C 0.6799(7) -0.7609(7) 0.7096(4) 0.037(2) Uani 0.548(5) 1 d PU A 6
H7EA H 0.7168 -0.8166 0.7381 0.045 Uiso 0.548(5) 1 calc PR A 6
H7EB H 0.6895 -0.7080 0.7182 0.045 Uiso 0.548(5) 1 calc PR A 6
C8E C 0.5793(14) -0.7456(17) 0.7150(10) 0.059(4) Uani 0.548(5) 1 d PU A 6
H8EA H 0.5601 -0.7435 0.7544 0.071 Uiso 0.548(5) 1 calc PR A 6
H8EB H 0.5667 -0.7956 0.7043 0.071 Uiso 0.548(5) 1 calc PR A 6
C9E C 0.5269(5) -0.6538(15) 0.675(2) 0.083(3) Uani 0.548(5) 1 d PDU A 6
H9E H 0.5574 -0.6559 0.6375 0.099 Uiso 0.548(5) 1 calc PR A 6
C1F C -0.0409(7) 0.2233(5) 0.4379(4) 0.080(3) Uani 0.50 1 d PGU C -1
H1FA H -0.0340 0.2802 0.4342 0.096 Uiso 0.50 1 calc PR C -1
C2F C 0.0049(7) 0.1495(6) 0.4823(4) 0.076(3) Uani 0.50 1 d PGU C -1
H2FA H 0.0431 0.1560 0.5089 0.092 Uiso 0.50 1 calc PR C -1
C3F C -0.0053(7) 0.0662(5) 0.4878(3) 0.065(3) Uani 0.50 1 d PGU C -1
C4F C -0.0612(8) 0.0567(5) 0.4488(4) 0.087(4) Uani 0.50 1 d PGU C -1
H4FA H -0.0681 -0.0003 0.4525 0.104 Uiso 0.50 1 calc PR C -1
C5F C -0.1070(7) 0.1304(6) 0.4044(4) 0.083(4) Uani 0.50 1 d PGU C -1
H5FA H -0.1453 0.1239 0.3778 0.100 Uiso 0.50 1 calc PR C -1
C6F C -0.0969(7) 0.2137(5) 0.3989(3) 0.066(3) Uani 0.50 1 d PGU C -1
C7F C -0.253(2) 0.411(3) 0.301(2) 0.064(9) Uani 0.50 1 d PU C -1
H7FA H -0.3206 0.4423 0.3030 0.096 Uiso 0.50 1 calc PR C -1
H7FB H -0.2393 0.3823 0.2681 0.096 Uiso 0.50 1 calc PR C -1
H7FC H -0.2229 0.4557 0.2962 0.096 Uiso 0.50 1 calc PR C -1
C8F C -0.212(3) 0.333(3) 0.3575(15) 0.071(6) Uani 0.50 1 d PU C -1
C1J C -0.3562(6) -0.0415(5) 0.6107(4) 0.070(2) Uani 0.796(5) 1 d PDU A 3
H1JA H -0.4122 -0.0130 0.6320 0.084 Uiso 0.796(5) 1 calc PR A 3
H1JB H -0.3156 -0.0061 0.6080 0.084 Uiso 0.796(5) 1 calc PR A 3
C2J C -0.3847(5) -0.0403(4) 0.5540(3) 0.056(2) Uani 0.796(5) 1 d PDU A 3
H2JA H -0.4230 -0.0781 0.5572 0.067 Uiso 0.796(5) 1 calc PR A 3
H2JB H -0.3282 -0.0679 0.5329 0.067 Uiso 0.796(5) 1 calc PR A 3
C3J C -0.4403(4) 0.0556(2) 0.5218(2) 0.060(2) Uani 0.796(5) 1 d PGDU A 3
C4J C -0.4074(4) 0.0921(3) 0.4715(2) 0.072(3) Uani 0.796(5) 1 d PGU A 3
H4JA H -0.3523 0.0548 0.4561 0.086 Uiso 0.796(5) 1 calc PR A 3
C5J C -0.4552(4) 0.1832(3) 0.4436(2) 0.077(3) Uani 0.796(5) 1 d PGDU A 3
C6J C -0.5358(4) 0.2378(3) 0.4661(2) 0.073(2) Uani 0.796(5) 1 d PGDU A 3
C7J C -0.5687(4) 0.2013(3) 0.5165(3) 0.073(2) Uani 0.796(5) 1 d PGU A 3
H7JA H -0.6239 0.2386 0.5318 0.087 Uiso 0.796(5) 1 calc PR A 3
C8J C -0.5210(4) 0.1102(3) 0.5443(2) 0.064(2) Uani 0.796(5) 1 d PGU A 3
H8JA H -0.5435 0.0853 0.5788 0.077 Uiso 0.796(5) 1 calc PR A 3
C9J C -0.2102(3) -0.3137(3) 0.7071(4) 0.0376(18) Uani 0.796(5) 1 d PGDU A 3
C10J C -0.3069(3) -0.2801(3) 0.6986(3) 0.046(2) Uani 0.796(5) 1 d PGU A 3
H10A H -0.3409 -0.3169 0.7157 0.055 Uiso 0.796(5) 1 calc PR A 3
C11J C -0.3540(3) -0.1926(4) 0.6653(3) 0.051(2) Uani 0.796(5) 1 d PGU A 3
H11C H -0.4201 -0.1696 0.6595 0.061 Uiso 0.796(5) 1 calc PR A 3
C12J C -0.3042(4) -0.1387(4) 0.6404(3) 0.057(2) Uani 0.796(5) 1 d PGDU A 3
C13J C -0.2075(4) -0.1723(4) 0.6488(4) 0.055(2) Uani 0.796(5) 1 d PGU A 3
H13B H -0.1735 -0.1355 0.6318 0.065 Uiso 0.796(5) 1 calc PR A 3
C14J C -0.1604(3) -0.2598(4) 0.6822(4) 0.0440(17) Uani 0.796(5) 1 d PGDU A 3
C1K C -0.392(2) -0.0643(13) 0.6206(15) 0.056(4) Uani 0.204(5) 1 d PDU A 4
H1KA H -0.4029 -0.0776 0.5845 0.067 Uiso 0.204(5) 1 calc PR A 4
H1KB H -0.4512 -0.0531 0.6408 0.067 Uiso 0.204(5) 1 calc PR A 4
C2K C -0.384(2) 0.0266(15) 0.6044(12) 0.062(4) Uani 0.204(5) 1 d PDU A 4
H2KA H -0.3171 0.0143 0.5954 0.074 Uiso 0.204(5) 1 calc PR A 4
H2KB H -0.3948 0.0513 0.6389 0.074 Uiso 0.204(5) 1 calc PR A 4
C3K C -0.4406(15) 0.1029(13) 0.5579(8) 0.062(4) Uani 0.204(5) 1 d PGDU A 4
C4K C -0.3924(12) 0.1462(13) 0.5197(9) 0.071(5) Uani 0.204(5) 1 d PGU A 4
H4KA H -0.3258 0.1231 0.5219 0.085 Uiso 0.204(5) 1 calc PR A 4
C5K C -0.4416(13) 0.2234(13) 0.4781(9) 0.070(4) Uani 0.204(5) 1 d PGDU A 4
C6K C -0.5390(13) 0.2573(15) 0.4748(10) 0.073(3) Uani 0.204(5) 1 d PGDU A 4
C7K C -0.5872(11) 0.2140(17) 0.5131(12) 0.068(4) Uani 0.204(5) 1 d PGU A 4
H7KA H -0.6538 0.2371 0.5108 0.082 Uiso 0.204(5) 1 calc PR A 4
C8K C -0.5380(15) 0.1367(15) 0.5546(10) 0.068(4) Uani 0.204(5) 1 d PGU A 4
H8KA H -0.5710 0.1071 0.5808 0.082 Uiso 0.204(5) 1 calc PR A 4
C9K C -0.2001(14) -0.3307(14) 0.7005(17) 0.043(3) Uani 0.204(5) 1 d PGDU A 4
C10K C -0.2955(15) -0.3119(14) 0.6966(14) 0.043(4) Uani 0.204(5) 1 d PGU A 4
H10D H -0.3181 -0.3596 0.7100 0.052 Uiso 0.204(5) 1 calc PR A 4
C11K C -0.3578(13) -0.2231(16) 0.6733(14) 0.045(4) Uani 0.204(5) 1 d PGU A 4
H11E H -0.4230 -0.2101 0.6707 0.054 Uiso 0.204(5) 1 calc PR A 4
C12K C -0.3247(16) -0.1531(14) 0.6539(14) 0.052(4) Uani 0.204(5) 1 d PGDU A 4
C13K C -0.2293(17) -0.1720(16) 0.6577(17) 0.053(4) Uani 0.204(5) 1 d PGU A 4
H13C H -0.2066 -0.1243 0.6443 0.063 Uiso 0.204(5) 1 calc PR A 4
C14K C -0.1669(13) -0.2608(18) 0.6810(18) 0.042(3) Uani 0.204(5) 1 d PGDU A 4
O1 O 0.1629(3) -0.1089(2) 0.83376(16) 0.0458(10) Uani 1 1 d U . .
O2 O 0.1513(2) -0.1229(2) 0.74351(15) 0.0404(9) Uani 1 1 d U . .
O7 O 0.0133(2) -0.3647(2) 0.82371(15) 0.0380(9) Uani 1 1 d U . .
O8 O 0.1021(2) -0.2870(2) 0.84827(15) 0.0367(9) Uani 1 1 d U . .
O9 O 0.3862(3) -0.2560(2) 0.78751(19) 0.0522(11) Uani 1 1 d U . .
O10 O 0.4972(3) -0.3146(3) 0.7216(2) 0.0781(16) Uani 1 1 d U . .
O15 O 0.0423(4) -0.5575(3) 0.6994(2) 0.0779(15) Uani 1 1 d U . .
O16 O 0.1530(5) -0.6171(3) 0.6340(2) 0.103(2) Uani 1 1 d U . .
O17 O 0.4344(5) -0.5774(4) 0.56808(19) 0.136(3) Uani 1 1 d U . .
O18 O 0.5220(5) -0.4986(3) 0.5902(2) 0.129(3) Uani 1 1 d U . .
O5A O -0.257(2) 0.586(2) 0.5016(16) 0.037(3) Uani 0.50 1 d PU B 1
O6A O -0.1419(5) 0.4808(5) 0.4683(3) 0.046(2) Uani 0.50 1 d PU B 1
O5B O -0.269(2) 0.577(2) 0.5039(16) 0.042(4) Uani 0.50 1 d PU B 2
O6B O -0.2647(6) 0.4490(5) 0.4895(3) 0.060(2) Uani 0.50 1 d PU B 2
O1C O 0.1816(6) -0.2499(5) 0.6615(3) 0.048(2) Uani 0.50 1 d PU C -1
O2C O 0.2047(9) -0.3425(7) 0.5995(5) 0.080(3) Uani 0.50 1 d PU C -1
O1F O -0.1340(6) 0.2889(7) 0.3517(4) 0.063(2) Uani 0.50 1 d PU C -1
O2F O -0.2733(8) 0.3079(9) 0.3880(5) 0.110(5) Uani 0.50 1 d PU C -1
O3J O -0.0680(9) -0.3079(8) 0.6943(4) 0.041(2) Uani 0.796(5) 1 d PU A 3
O4J O -0.1492(6) -0.3939(6) 0.7386(4) 0.044(2) Uani 0.796(5) 1 d PU A 3
O5J O -0.5668(15) 0.3270(12) 0.4332(8) 0.080(4) Uani 0.796(5) 1 d PU A 3
O6J O -0.4374(4) 0.2321(4) 0.3939(3) 0.084(2) Uani 0.796(5) 1 d PU A 3
O3K O -0.074(4) -0.295(3) 0.7050(19) 0.039(3) Uani 0.204(5) 1 d PU A 4
O4K O -0.134(3) -0.413(3) 0.7274(16) 0.038(3) Uani 0.204(5) 1 d PU A 4
O5K O -0.575(6) 0.316(5) 0.426(3) 0.074(4) Uani 0.204(5) 1 d PU A 4
O6K O -0.4150(16) 0.2745(15) 0.4326(11) 0.074(4) Uani 0.204(5) 1 d PU A 4
C1M C 0.0437(8) 0.3232(8) 0.5471(4) 0.088(4) Uani 0.50 1 d PGU D 7
H1MA H -0.0034 0.3410 0.5737 0.106 Uiso 0.50 1 calc PR D 7
C2M C 0.0311(7) 0.3747(7) 0.4917(5) 0.095(4) Uani 0.50 1 d PGU D 7
H2MA H -0.0247 0.4276 0.4805 0.114 Uiso 0.50 1 calc PR D 7
C3M C 0.1000(10) 0.3486(9) 0.4528(4) 0.099(4) Uani 0.50 1 d PGU D 7
H3MA H 0.0913 0.3838 0.4149 0.119 Uiso 0.50 1 calc PR D 7
C4M C 0.1816(9) 0.2711(10) 0.4693(5) 0.103(4) Uani 0.50 1 d PGU D 7
H4MA H 0.2287 0.2534 0.4427 0.123 Uiso 0.50 1 calc PR D 7
C5M C 0.1943(8) 0.2197(8) 0.5247(6) 0.098(4) Uani 0.50 1 d PGU D 7
H5MA H 0.2501 0.1667 0.5360 0.118 Uiso 0.50 1 calc PR D 7
C6M C 0.1254(9) 0.2457(7) 0.5636(4) 0.098(4) Uani 0.50 1 d PGU D 7
H6MA H 0.1340 0.2105 0.6015 0.118 Uiso 0.50 1 calc PR D 7
C1N C 0.0432(15) 0.1846(13) 0.5210(8) 0.109(4) Uani 0.50 1 d PU E 8
H1NA H -0.0049 0.1630 0.5347 0.130 Uiso 0.50 1 calc PR E 8
C2N C 0.0268(15) 0.2524(13) 0.4740(8) 0.108(4) Uani 0.50 1 d PU E 8
H2NA H -0.0338 0.2778 0.4561 0.130 Uiso 0.50 1 calc PR E 8
C3N C 0.0914(15) 0.2869(15) 0.4506(8) 0.110(4) Uani 0.50 1 d PU E 8
H3NA H 0.0796 0.3327 0.4164 0.132 Uiso 0.50 1 calc PR E 8
C4N C 0.1752(17) 0.2499(16) 0.4807(9) 0.107(4) Uani 0.50 1 d PU E 8
H4NA H 0.2229 0.2719 0.4668 0.129 Uiso 0.50 1 calc PR E 8
C5N C 0.1947(17) 0.1805(14) 0.5318(9) 0.104(4) Uani 0.50 1 d PU E 8
H5NA H 0.2527 0.1606 0.5519 0.125 Uiso 0.50 1 calc PR E 8
C6N C 0.1345(14) 0.1438(13) 0.5513(8) 0.106(4) Uani 0.50 1 d PU E 8
H6NA H 0.1487 0.0936 0.5833 0.127 Uiso 0.50 1 calc PR E 8
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'
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
O2 B1 O1 112.0(3) . . ?
O2 B1 C15 124.2(5) . . ?
O1 B1 C15 123.8(4) . . ?
O5A B4A O6A 110.9(14) . . ?
O5A B4A C100 119.5(16) . 2_556 ?
O6A B4A C100 128.2(10) . 2_556 ?
O5B B4B O6B 106.8(14) . . ?
O5B B4B C100 122.7(16) . 2_556 ?
O6B B4B C100 130.4(10) . 2_556 ?
O4J B2J O3J 109.9(7) . . ?
O4J B2J C22 128.2(8) . . ?
O3J B2J C22 121.6(8) . . ?
O5J B3J O6J 111.9(8) . . ?
O5J B3J C107 123.2(9) . 2_556 ?
O6J B3J C107 124.7(6) . 2_556 ?
O3K B2K C22 136(4) . . ?
O3K B2K O4K 113(3) . . ?
C22 B2K O4K 110(3) . . ?
O6K B3K O5K 106(3) . . ?
O6K B3K C107 130(3) . 2_556 ?
O5K B3K C107 112(4) . 2_556 ?
C10 C6 C11 116.6(4) . . ?
C10 C6 C13 120.3(4) . . ?
C11 C6 C13 123.0(4) . . ?
C15 C10 C6 123.2(5) . . ?
C15 C10 O8 115.8(4) . . ?
C6 C10 O8 120.9(4) . . ?
C6 C11 C26 123.4(5) . . ?
C6 C11 H11A 118.3 . . ?
C26 C11 H11A 118.3 . . ?
C28 C12 C29 116.3(5) . . ?
C28 C12 C13 123.5(4) . . ?
C29 C12 C13 120.2(5) . . ?
C6 C13 C12 107.4(4) . . ?
C6 C13 C21 114.9(4) . . ?
C12 C13 C21 114.3(4) . . ?
C6 C13 H13A 106.6 . . ?
C12 C13 H13A 106.6 . . ?
C21 C13 H13A 106.6 . . ?
C27 C14 C18 122.3(4) . . ?
C27 C14 O2 109.3(3) . . ?
C18 C14 O2 128.4(5) . . ?
C10 C15 C19 117.8(5) . . ?
C10 C15 B1 118.7(5) . . ?
C19 C15 B1 123.5(5) . . ?
C14 C18 C34 117.8(5) . . ?
C14 C18 H18A 121.1 . . ?
C34 C18 H18A 121.1 . . ?
C26 C19 O9 121.6(5) . . ?
C26 C19 C15 122.0(5) . . ?
O9 C19 C15 116.4(4) . . ?
C26 C20 C32 107.9(5) . . ?
C26 C20 C39 114.9(5) . . ?
C32 C20 C39 112.4(5) . . ?
C26 C20 H20A 107.1 . . ?
C32 C20 H20A 107.1 . . ?
C39 C20 H20A 107.1 . . ?
C42 C21 C13 111.2(4) . . ?
C42 C21 H21A 109.4 . . ?
C13 C21 H21A 109.4 . . ?
C42 C21 H21B 109.4 . . ?
C13 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C46 C22 C29 117.7(5) . . ?
C46 C22 B2J 122.1(7) . . ?
C29 C22 B2J 120.2(8) . . ?
C46 C22 B2K 129(3) . . ?
C29 C22 B2K 113(2) . . ?
B2J C22 B2K 10(2) . . ?
C46 C24 C28 116.9(6) . . ?
C46 C24 C40 121.2(5) . . ?
C28 C24 C40 121.9(5) . . ?
C11 C26 C19 117.0(5) . . ?
C11 C26 C20 122.0(4) . . ?
C19 C26 C20 121.0(4) . . ?
C14 C27 C37 121.7(4) . . ?
C14 C27 O1 109.4(3) . . ?
C37 C27 O1 128.8(5) . . ?
C12 C28 C24 123.7(5) . . ?
C12 C28 H28A 118.1 . . ?
C24 C28 H28A 118.1 . . ?
C22 C29 O7 116.3(4) . . ?
C22 C29 C12 122.6(5) . . ?
O7 C29 C12 121.0(5) . . ?
O7 C30 O8 112.4(4) . . ?
O7 C30 H30A 109.1 . . ?
O8 C30 H30A 109.1 . . ?
O7 C30 H30B 109.1 . . ?
O8 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C63 C32 C71 116.6(7) . . ?
C63 C32 C20 123.8(5) . . ?
C71 C32 C20 119.5(7) . . ?
C41 C34 C18 118.5(4) . . ?
C41 C34 C1B 119.1(10) . . ?
C18 C34 C1B 122.4(10) . . ?
C41 C34 C1A 119.9(10) . . ?
C18 C34 C1A 121.6(10) . . ?
C1B C34 C1A 2.5(13) . . ?
C27 C37 C41 116.4(6) . . ?
C27 C37 H37A 121.8 . . ?
C41 C37 H37A 121.8 . . ?
C45 C39 C20 111.7(5) . . ?
C45 C39 H39A 109.3 . . ?
C20 C39 H39A 109.3 . . ?
C45 C39 H39B 109.3 . . ?
C20 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C54 C40 C61 115.7(6) . . ?
C54 C40 C24 108.0(5) . . ?
C61 C40 C24 112.9(5) . . ?
C54 C40 H40A 106.6 . . ?
C61 C40 H40A 106.6 . . ?
C24 C40 H40A 106.6 . . ?
C34 C41 C37 123.2(5) . . ?
C34 C41 H41A 118.4 . . ?
C37 C41 H41A 118.4 . . ?
C56 C42 C21 117.2(6) . . ?
C56 C42 H42A 108.0 . . ?
C21 C42 H42A 108.0 . . ?
C56 C42 H42B 108.0 . . ?
C21 C42 H42B 108.0 . . ?
H42A C42 H42B 107.2 . . ?
C52 C45 C39 113.6(5) . . ?
C52 C45 H45A 108.8 . . ?
C39 C45 H45A 108.8 . . ?
C52 C45 H45B 108.8 . . ?
C39 C45 H45B 108.8 . . ?
H45A C45 H45B 107.7 . . ?
C22 C46 C24 122.8(5) . . ?
C22 C46 O15 116.0(5) . . ?
C24 C46 O15 121.2(6) . . ?
O10 C48 O9 112.3(5) . . ?
O10 C48 H48A 109.1 . . ?
O9 C48 H48A 109.1 . . ?
O10 C48 H48B 109.1 . . ?
O9 C48 H48B 109.1 . . ?
H48A C48 H48B 107.9 . . ?
C52 C49 C87 120.8(8) . . ?
C52 C49 H49A 119.6 . . ?
C87 C49 H49A 119.6 . . ?
C73 C51 C54 123.4(6) . . ?
C73 C51 H51A 118.3 . . ?
C54 C51 H51A 118.3 . . ?
C83 C52 C49 117.4(6) . . ?
C83 C52 C45 122.0(6) . . ?
C49 C52 C45 120.6(7) . . ?
C90 C54 C51 116.9(9) . . ?
C90 C54 C40 120.0(8) . . ?
C51 C54 C40 123.1(6) . . ?
C97 C56 C84 119.2(7) . . ?
C97 C56 C42 118.8(7) . . ?
C84 C56 C42 121.9(6) . . ?
C89 C57 C63 116.0(7) . . ?
C89 C57 C9D 122(3) . . ?
C63 C57 C9D 122(3) . . ?
C89 C57 C9E 120(2) . . ?
C63 C57 C9E 124(2) . . ?
C9D C57 C9E 3(5) . . ?
C68 C59 C72 119.4(6) . . ?
C68 C59 H59A 120.3 . . ?
C72 C59 H59A 120.3 . . ?
C106 C60 C69 119.0(7) . . ?
C106 C60 C70 119.7(7) . . ?
C69 C60 C70 121.3(8) . . ?
C40 C61 C70 110.2(6) . . ?
C40 C61 H61A 109.6 . . ?
C70 C61 H61A 109.6 . . ?
C40 C61 H61B 109.6 . . ?
C70 C61 H61B 109.6 . . ?
H61A C61 H61B 108.1 . . ?
O17 C62 O18 110.2(7) . . ?
O17 C62 H62A 109.6 . . ?
O18 C62 H62A 109.6 . . ?
O17 C62 H62B 109.6 . . ?
O18 C62 H62B 109.6 . . ?
H62A C62 H62B 108.1 . . ?
C32 C63 C57 123.8(6) . . ?
C32 C63 H63A 118.1 . . ?
C57 C63 H63A 118.1 . . ?
C72 C68 C59 120.1(6) 2_755 . ?
C72 C68 H68A 120.0 2_755 . ?
C59 C68 H68A 120.0 . . ?
C60 C69 C93 121.4(9) . . ?
C60 C69 H69A 119.3 . . ?
C93 C69 H69A 119.3 . . ?
C60 C70 C61 113.5(5) . . ?
C60 C70 H70A 108.9 . . ?
C61 C70 H70A 108.9 . . ?
C60 C70 H70B 108.9 . . ?
C61 C70 H70B 108.9 . . ?
H70A C70 H70B 107.7 . . ?
C107 C71 C32 123.0(8) . . ?
C107 C71 O10 117.2(6) . . ?
C32 C71 O10 119.6(8) . . ?
C68 C72 C59 120.5(6) 2_755 . ?
C68 C72 H72A 119.7 2_755 . ?
C59 C72 H72A 119.7 . . ?
C51 C73 C92 116.2(9) . . ?
C51 C73 C9E 124(2) . . ?
C92 C73 C9E 120(2) . . ?
C51 C73 C9D 122(3) . . ?
C92 C73 C9D 122(3) . . ?
C9E C73 C9D 3(5) . . ?
C81 C77 C105 120.4(8) . . ?
C81 C77 H77A 119.8 . . ?
C105 C77 H77A 119.8 . . ?
C77 C81 C105 119.7(8) . 2_565 ?
C77 C81 H81A 120.1 . . ?
C105 C81 H81A 120.1 2_565 . ?
C52 C83 C117 123.0(8) . . ?
C52 C83 H83A 118.5 . . ?
C117 C83 H83A 118.5 . . ?
C56 C84 C116 120.1(9) . . ?
C56 C84 H84A 119.9 . . ?
C116 C84 H84A 119.9 . . ?
C102 C87 C49 119.8(8) . . ?
C102 C87 H87A 120.1 . . ?
C49 C87 H87A 120.1 . . ?
C57 C89 C107 123.4(8) . . ?
C57 C89 O18 119.6(8) . . ?
C107 C89 O18 117.0(6) . . ?
C54 C90 O16 119.7(9) . . ?
C54 C90 C100 122.1(10) . . ?
O16 C90 C100 118.2(7) . . ?
C100 C92 C73 124.0(9) . . ?
C100 C92 O17 117.5(7) . . ?
C73 C92 O17 118.5(10) . . ?
C121 C93 C69 117.3(9) . . ?
C121 C93 H93A 121.4 . . ?
C69 C93 H93A 121.4 . . ?
C95 C94 C116 124.5(8) . . ?
C95 C94 H94A 117.7 . . ?
C116 C94 H94A 117.7 . . ?
C94 C95 C97 118.1(9) . . ?
C94 C95 H95A 121.0 . . ?
C97 C95 H95A 121.0 . . ?
O16 C96 O15 112.7(6) . . ?
O16 C96 H96A 109.1 . . ?
O15 C96 H96A 109.1 . . ?
O16 C96 H96B 109.1 . . ?
O15 C96 H96B 109.1 . . ?
H96A C96 H96B 107.8 . . ?
C95 C97 C56 123.1(9) . . ?
C95 C97 H97A 118.5 . . ?
C56 C97 H97A 118.5 . . ?
C92 C100 C90 117.4(7) . . ?
C92 C100 B4B 103.4(10) . 2_556 ?
C90 C100 B4B 139.1(11) . 2_556 ?
C92 C100 B4A 135.6(10) . 2_556 ?
C90 C100 B4A 106.8(10) . 2_556 ?
B4B C100 B4A 32.9(6) 2_556 2_556 ?
C87 C102 C117 120.4(8) . . ?
C87 C102 H10B 119.8 . . ?
C117 C102 H10B 119.8 . . ?
C77 C105 C81 119.9(7) . 2_565 ?
C77 C105 H10C 120.1 . . ?
C81 C105 H10C 120.1 2_565 . ?
C60 C106 C129 121.0(8) . . ?
C60 C106 H10F 119.5 . . ?
C129 C106 H10F 119.5 . . ?
C71 C107 C89 117.3(6) . . ?
C71 C107 B3J 116.8(9) . 2_556 ?
C89 C107 B3J 126.0(9) . 2_556 ?
C71 C107 B3K 141(2) . 2_556 ?
C89 C107 B3K 101(2) . 2_556 ?
B3J C107 B3K 26.3(19) 2_556 2_556 ?
C94 C116 C84 114.9(9) . . ?
C94 C116 H11B 122.6 . . ?
C84 C116 H11B 122.6 . . ?
C102 C117 C83 118.5(9) . . ?
C102 C117 H11D 120.7 . . ?
C83 C117 H11D 120.7 . . ?
C129 C121 C93 123.2(10) . . ?
C129 C121 H12A 118.4 . . ?
C93 C121 H12A 118.4 . . ?
C121 C129 C106 118.1(10) . . ?
C121 C129 H12B 121.0 . . ?
C106 C129 H12B 121.0 . . ?
C2A C1A C34 117.6(10) . . ?
C2A C1A H1AA 107.9 . . ?
C34 C1A H1AA 107.9 . . ?
C2A C1A H1AB 107.9 . . ?
C34 C1A H1AB 107.9 . . ?
H1AA C1A H1AB 107.2 . . ?
C1A C2A C3A 112.2(8) . . ?
C1A C2A H2AA 109.2 . . ?
C3A C2A H2AA 109.2 . . ?
C1A C2A H2AB 109.2 . . ?
C3A C2A H2AB 109.2 . . ?
H2AA C2A H2AB 107.9 . . ?
C8A C3A C4A 117.5(13) . . ?
C8A C3A C2A 119.3(14) . . ?
C4A C3A C2A 123.0(11) . . ?
C5A C4A C3A 120.3(11) . . ?
C5A C4A H4AA 119.8 . . ?
C3A C4A H4AA 119.8 . . ?
C4A C5A C6A 120.6(10) . . ?
C4A C5A O6A 130.3(10) . . ?
C6A C5A O6A 109.1(6) . . ?
C5A C6A C7A 123.9(19) . . ?
C5A C6A O5A 105.4(14) . . ?
C7A C6A O5A 130(3) . . ?
C6A C7A C8A 111(2) . . ?
C6A C7A H7AA 124.4 . . ?
C8A C7A H7AA 124.4 . . ?
C3A C8A C7A 126(2) . . ?
C3A C8A H8AA 116.8 . . ?
C7A C8A H8AA 116.8 . . ?
C2B C1B C34 120.4(11) . . ?
C2B C1B H1BA 107.2 . . ?
C34 C1B H1BA 107.2 . . ?
C2B C1B H1BF 107.2 . . ?
C34 C1B H1BF 107.2 . . ?
H1BA C1B H1BF 106.9 . . ?
C1B C2B C3B 112.7(9) . . ?
C1B C2B H2BA 109.0 . . ?
C3B C2B H2BA 109.0 . . ?
C1B C2B H2BB 109.0 . . ?
C3B C2B H2BB 109.0 . . ?
H2BA C2B H2BB 107.8 . . ?
C4B C3B C8B 118.7(12) . . ?
C4B C3B C2B 120.8(11) . . ?
C8B C3B C2B 120.4(13) . . ?
C5B C4B C3B 117.6(12) . . ?
C5B C4B H4BA 121.2 . . ?
C3B C4B H4BA 121.2 . . ?
C6B C5B C4B 122.5(11) . . ?
C6B C5B O6B 110.2(7) . . ?
C4B C5B O6B 127.2(11) . . ?
O5B C6B C7B 135(3) . . ?
O5B C6B C5B 102.6(17) . . ?
C7B C6B C5B 121(2) . . ?
C6B C7B C8B 120(3) . . ?
C6B C7B H7BA 119.9 . . ?
C8B C7B H7BA 119.9 . . ?
C7B C8B C3B 120(2) . . ?
C7B C8B H8BA 120.1 . . ?
C3B C8B H8BA 120.1 . . ?
C2BA C1BA C6BA 120.0 . . ?
C2BA C1BA H1BB 120.0 . . ?
C6BA C1BA H1BB 120.0 . . ?
C1BA C2BA C3BA 120.0 . . ?
C1BA C2BA H2BC 120.0 . . ?
C3BA C2BA H2BC 120.0 . . ?
C4BA C3BA C2BA 120.0 . . ?
C4BA C3BA H3BA 120.0 . . ?
C2BA C3BA H3BA 120.0 . . ?
C5BA C4BA C3BA 120.0 . . ?
C5BA C4BA H4BB 120.0 . . ?
C3BA C4BA H4BB 120.0 . . ?
C6BA C5BA C4BA 120.0 . . ?
C6BA C5BA H5BA 120.0 . . ?
C4BA C5BA H5BA 120.0 . . ?
C5BA C6BA C1BA 120.0 . . ?
C5BA C6BA H6BA 120.0 . . ?
C1BA C6BA H6BA 120.0 . . ?
C2BB C1BB C6BB 120.0 . . ?
C2BB C1BB H1BC 120.0 . . ?
C6BB C1BB H1BC 120.0 . . ?
C1BB C2BB C3BB 120.0 . . ?
C1BB C2BB H2BD 120.0 . . ?
C3BB C2BB H2BD 120.0 . . ?
C4BB C3BB C2BB 120.0 . . ?
C4BB C3BB H3BB 120.0 . . ?
C2BB C3BB H3BB 120.0 . . ?
C3BB C4BB C5BB 120.0 . . ?
C3BB C4BB H4BC 120.0 . . ?
C5BB C4BB H4BC 120.0 . . ?
C6BB C5BB C4BB 120.0 . . ?
C6BB C5BB H5BB 120.0 . . ?
C4BB C5BB H5BB 120.0 . . ?
C5BB C6BB C1BB 120.0 . . ?
C5BB C6BB H6BB 120.0 . . ?
C1BB C6BB H6BB 120.0 . . ?
C2BC C1BC C6BC 120.0 . . ?
C2BC C1BC H1BD 120.0 . . ?
C6BC C1BC H1BD 120.0 . . ?
C1BC C2BC C3BC 120.0 . . ?
C1BC C2BC H2BE 120.0 . . ?
C3BC C2BC H2BE 120.0 . . ?
C4BC C3BC C2BC 120.0 . . ?
C4BC C3BC H3BC 120.0 . . ?
C2BC C3BC H3BC 120.0 . . ?
C3BC C4BC C5BC 120.0 . . ?
C3BC C4BC H4BD 120.0 . . ?
C5BC C4BC H4BD 120.0 . . ?
C4BC C5BC C6BC 120.0 . . ?
C4BC C5BC H5BC 120.0 . . ?
C6BC C5BC H5BC 120.0 . . ?
C5BC C6BC C1BC 120.0 . . ?
C5BC C6BC H6BC 120.0 . . ?
C1BC C6BC H6BC 120.0 . . ?
C2BD C1BD C6BD 120.0 . . ?
C2BD C1BD H1BE 120.0 . . ?
C6BD C1BD H1BE 120.0 . . ?
C3BD C2BD C1BD 120.0 . . ?
C3BD C2BD H2BF 120.0 . . ?
C1BD C2BD H2BF 120.0 . . ?
C2BD C3BD C4BD 120.0 . . ?
C2BD C3BD H3BD 120.0 . . ?
C4BD C3BD H3BD 120.0 . . ?
C3BD C4BD C5BD 120.0 . . ?
C3BD C4BD H4BE 120.0 . . ?
C5BD C4BD H4BE 120.0 . . ?
C4BD C5BD C6BD 120.0 . . ?
C4BD C5BD H5BD 120.0 . . ?
C6BD C5BD H5BD 120.0 . . ?
C5BD C6BD C1BD 120.0 . . ?
C5BD C6BD H6BD 120.0 . . ?
C1BD C6BD H6BD 120.0 . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C H1CA 120.0 . . ?
C6C C1C H1CA 120.0 . . ?
C1C C2C C3C 120.0 . . ?
C1C C2C H2CA 120.0 . . ?
C3C C2C H2CA 120.0 . . ?
C4C C3C C2C 120.0 . . ?
C4C C3C C3F 120.1(7) . . ?
C2C C3C C3F 119.7(7) . . ?
C5C C4C C3C 120.0 . . ?
C5C C4C H4CA 120.0 . . ?
C3C C4C H4CA 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C H5CA 120.0 . . ?
C6C C5C H5CA 120.0 . . ?
O1C C6C C5C 121.9(6) . . ?
O1C C6C C1C 118.1(6) . . ?
C5C C6C C1C 120.0 . . ?
C8C C7C H7CA 109.5 . . ?
C8C C7C H7CB 109.5 . . ?
H7CA C7C H7CB 109.5 . . ?
C8C C7C H7CC 109.5 . . ?
H7CA C7C H7CC 109.5 . . ?
H7CB C7C H7CC 109.5 . . ?
O1C C8C O2C 116(2) . . ?
O1C C8C C7C 122(3) . . ?
O2C C8C C7C 121(3) . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D H1DA 120.0 . . ?
C6D C1D H1DA 120.0 . . ?
C3D C2D C1D 120.0 . . ?
C3D C2D H2DA 120.0 . . ?
C1D C2D H2DA 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C2D C3D H3DA 120.0 . . ?
C4D C3D H3DA 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C3D C4D H4DA 120.0 . . ?
C5D C4D H4DA 120.0 . . ?
C4D C5D C6D 120.0 . . ?
C4D C5D H5DA 120.0 . . ?
C6D C5D H5DA 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D C7D 121.9(7) . . ?
C1D C6D C7D 118.1(7) . . ?
C8D C7D C6D 118.0(15) . . ?
C8D C7D H7DA 107.8 . . ?
C6D C7D H7DA 107.8 . . ?
C8D C7D H7DB 107.8 . . ?
C6D C7D H7DB 107.8 . . ?
H7DA C7D H7DB 107.2 . . ?
C7D C8D C9D 109(2) . . ?
C7D C8D H8DA 109.8 . . ?
C9D C8D H8DA 109.8 . . ?
C7D C8D H8DB 109.8 . . ?
C9D C8D H8DB 109.8 . . ?
H8DA C8D H8DB 108.2 . . ?
C73 C9D C57 107.9(6) . . ?
C73 C9D C8D 124(3) . . ?
C57 C9D C8D 110(3) . . ?
C73 C9D H9D 104.5 . . ?
C57 C9D H9D 104.5 . . ?
C8D C9D H9D 104.5 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E H1EA 120.0 . . ?
C6E C1E H1EA 120.0 . . ?
C1E C2E C3E 120.0 . . ?
C1E C2E H2EA 120.0 . . ?
C3E C2E H2EA 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C4E C3E H3EA 120.0 . . ?
C2E C3E H3EA 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C3E C4E H4EA 120.0 . . ?
C5E C4E H4EA 120.0 . . ?
C6E C5E C4E 120.0 . . ?
C6E C5E H5EA 120.0 . . ?
C4E C5E H5EA 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C5E C6E C7E 119.6(6) . . ?
C1E C6E C7E 120.3(6) . . ?
C8E C7E C6E 114.2(12) . . ?
C8E C7E H7EA 108.7 . . ?
C6E C7E H7EA 108.7 . . ?
C8E C7E H7EB 108.7 . . ?
C6E C7E H7EB 108.7 . . ?
H7EA C7E H7EB 107.6 . . ?
C7E C8E C9E 105.5(18) . . ?
C7E C8E H8EA 110.6 . . ?
C9E C8E H8EA 110.6 . . ?
C7E C8E H8EB 110.6 . . ?
C9E C8E H8EB 110.6 . . ?
H8EA C8E H8EB 108.8 . . ?
C73 C9E C57 107.9(6) . . ?
C73 C9E C8E 108(2) . . ?
C57 C9E C8E 120(3) . . ?
C73 C9E H9E 107.0 . . ?
C57 C9E H9E 107.0 . . ?
C8E C9E H9E 107.0 . . ?
C2F C1F C6F 120.0 . . ?
C2F C1F H1FA 120.0 . . ?
C6F C1F H1FA 120.0 . . ?
C3F C2F C1F 120.0 . . ?
C3F C2F H2FA 120.0 . . ?
C1F C2F H2FA 120.0 . . ?
C4F C3F C2F 120.0 . . ?
C4F C3F C3C 120.3(7) . . ?
C2F C3F C3C 119.7(7) . . ?
C3F C4F C5F 120.0 . . ?
C3F C4F H4FA 120.0 . . ?
C5F C4F H4FA 120.0 . . ?
C6F C5F C4F 120.0 . . ?
C6F C5F H5FA 120.0 . . ?
C4F C5F H5FA 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C5F C6F O1F 123.0(8) . . ?
C1F C6F O1F 116.7(8) . . ?
C8F C7F H7FA 109.5 . . ?
C8F C7F H7FB 109.5 . . ?
H7FA C7F H7FB 109.5 . . ?
C8F C7F H7FC 109.5 . . ?
H7FA C7F H7FC 109.5 . . ?
H7FB C7F H7FC 109.5 . . ?
O1F C8F O2F 128(3) . . ?
O1F C8F C7F 109(3) . . ?
O2F C8F C7F 116(3) . . ?
C2J C1J C12J 108.4(7) . . ?
C2J C1J H1JA 110.0 . . ?
C12J C1J H1JA 110.0 . . ?
C2J C1J H1JB 110.0 . . ?
C12J C1J H1JB 110.0 . . ?
H1JA C1J H1JB 108.4 . . ?
C1J C2J C3J 111.6(6) . . ?
C1J C2J H2JA 109.3 . . ?
C3J C2J H2JA 109.3 . . ?
C1J C2J H2JB 109.3 . . ?
C3J C2J H2JB 109.3 . . ?
H2JA C2J H2JB 108.0 . . ?
C4J C3J C8J 120.0 . . ?
C4J C3J C2J 119.8(4) . . ?
C8J C3J C2J 120.0(4) . . ?
C5J C4J C3J 120.0 . . ?
C5J C4J H4JA 120.0 . . ?
C3J C4J H4JA 120.0 . . ?
O6J C5J C4J 130.1(3) . . ?
O6J C5J C6J 109.9(3) . . ?
C4J C5J C6J 120.0 . . ?
O5J C6J C7J 130.5(9) . . ?
O5J C6J C5J 109.3(9) . . ?
C7J C6J C5J 120.0 . . ?
C6J C7J C8J 120.0 . . ?
C6J C7J H7JA 120.0 . . ?
C8J C7J H7JA 120.0 . . ?
C7J C8J C3J 120.0 . . ?
C7J C8J H8JA 120.0 . . ?
C3J C8J H8JA 120.0 . . ?
O4J C9J C10J 131.4(5) . . ?
O4J C9J C14J 108.6(5) . . ?
C10J C9J C14J 120.0 . . ?
C9J C10J C11J 120.0 . . ?
C9J C10J H10A 120.0 . . ?
C11J C10J H10A 120.0 . . ?
C12J C11J C10J 120.0 . . ?
C12J C11J H11C 120.0 . . ?
C10J C11J H11C 120.0 . . ?
C11J C12J C13J 120.0 . . ?
C11J C12J C1J 119.4(5) . . ?
C13J C12J C1J 120.2(5) . . ?
C14J C13J C12J 120.0 . . ?
C14J C13J H13B 120.0 . . ?
C12J C13J H13B 120.0 . . ?
O3J C14J C13J 130.6(7) . . ?
O3J C14J C9J 109.4(7) . . ?
C13J C14J C9J 120.0 . . ?
C2K C1K C12K 129(2) . . ?
C2K C1K H1KA 105.0 . . ?
C12K C1K H1KA 105.0 . . ?
C2K C1K H1KB 105.0 . . ?
C12K C1K H1KB 105.0 . . ?
H1KA C1K H1KB 105.8 . . ?
C1K C2K C3K 124(2) . . ?
C1K C2K H2KA 106.4 . . ?
C3K C2K H2KA 106.4 . . ?
C1K C2K H2KB 106.4 . . ?
C3K C2K H2KB 106.4 . . ?
H2KA C2K H2KB 106.5 . . ?
C4K C3K C8K 120.0 . . ?
C4K C3K C2K 116.6(17) . . ?
C8K C3K C2K 123.2(17) . . ?
C5K C4K C3K 120.0 . . ?
C5K C4K H4KA 120.0 . . ?
C3K C4K H4KA 120.0 . . ?
O6K C5K C4K 133.5(14) . . ?
O6K C5K C6K 106.3(14) . . ?
C4K C5K C6K 120.0 . . ?
O5K C6K C7K 125(4) . . ?
O5K C6K C5K 113(4) . . ?
C7K C6K C5K 120.0 . . ?
C6K C7K C8K 120.0 . . ?
C6K C7K H7KA 120.0 . . ?
C8K C7K H7KA 120.0 . . ?
C7K C8K C3K 120.0 . . ?
C7K C8K H8KA 120.0 . . ?
C3K C8K H8KA 120.0 . . ?
O4K C9K C10K 125(2) . . ?
O4K C9K C14K 115(2) . . ?
C10K C9K C14K 120.0 . . ?
C11K C10K C9K 120.0 . . ?
C11K C10K H10D 120.0 . . ?
C9K C10K H10D 120.0 . . ?
C10K C11K C12K 120.0 . . ?
C10K C11K H11E 120.0 . . ?
C12K C11K H11E 120.0 . . ?
C13K C12K C11K 120.0 . . ?
C13K C12K C1K 121.9(18) . . ?
C11K C12K C1K 117.2(18) . . ?
C12K C13K C14K 120.0 . . ?
C12K C13K H13C 120.0 . . ?
C14K C13K H13C 120.0 . . ?
C13K C14K C9K 120.0 . . ?
C13K C14K O3K 132(3) . . ?
C9K C14K O3K 106(3) . . ?
B1 O1 C27 104.6(4) . . ?
B1 O2 C14 104.7(4) . . ?
C29 O7 C30 116.9(4) . . ?
C10 O8 C30 116.5(4) . . ?
C19 O9 C48 115.0(5) . . ?
C71 O10 C48 116.5(5) . . ?
C46 O15 C96 117.1(6) . . ?
C90 O16 C96 116.9(5) . . ?
C92 O17 C62 116.6(6) . . ?
C89 O18 C62 117.1(7) . . ?
B4A O5A C6A 107(2) . . ?
B4A O6A C5A 105.0(8) . . ?
B4B O5B C6B 113(2) . . ?
C5B O6B B4B 103.4(8) . . ?
C8C O1C C6C 125.7(14) . . ?
C8F O1F C6F 111.5(18) . . ?
C14J O3J B2J 105.6(11) . . ?
C9J O4J B2J 106.4(8) . . ?
C6J O5J B3J 104.1(13) . . ?
C5J O6J B3J 104.4(5) . . ?
B2K O3K C14K 107(5) . . ?
C9K O4K B2K 98(3) . . ?
C6K O5K B3K 99(6) . . ?
B3K O6K C5K 109(2) . . ?
C2M C1M C6M 120.0 . . ?
C2M C1M H1MA 120.0 . . ?
C6M C1M H1MA 120.0 . . ?
C1M C2M C3M 120.0 . . ?
C1M C2M H2MA 120.0 . . ?
C3M C2M H2MA 120.0 . . ?
C4M C3M C2M 120.0 . . ?
C4M C3M H3MA 120.0 . . ?
C2M C3M H3MA 120.0 . . ?
C3M C4M C5M 120.0 . . ?
C3M C4M H4MA 120.0 . . ?
C5M C4M H4MA 120.0 . . ?
C6M C5M C4M 120.0 . . ?
C6M C5M H5MA 120.0 . . ?
C4M C5M H5MA 120.0 . . ?
C5M C6M C1M 120.0 . . ?
C5M C6M H6MA 120.0 . . ?
C1M C6M H6MA 120.0 . . ?
C2N C1N C6N 121(2) . . ?
C2N C1N H1NA 119.7 . . ?
C6N C1N H1NA 119.7 . . ?
C1N C2N C3N 124(2) . . ?
C1N C2N H2NA 118.0 . . ?
C3N C2N H2NA 118.0 . . ?
C4N C3N C2N 114(2) . . ?
C4N C3N H3NA 122.9 . . ?
C2N C3N H3NA 122.9 . . ?
C3N C4N C5N 124(2) . . ?
C3N C4N H4NA 118.1 . . ?
C5N C4N H4NA 118.1 . . ?
C6N C5N C4N 121(2) . . ?
C6N C5N H5NA 119.4 . . ?
C4N C5N H5NA 119.4 . . ?
C5N C6N C1N 116.0(19) . . ?
C5N C6N H6NA 122.0 . . ?
C1N C6N H6NA 122.0 . . ?
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
B1 O2 1.373(6) . ?
B1 O1 1.377(6) . ?
B1 C15 1.579(6) . ?
B4A O5A 1.30(4) . ?
B4A O6A 1.371(13) . ?
B4A C100 1.655(12) 2_556 ?
B4B O5B 1.29(4) . ?
B4B O6B 1.401(13) . ?
B4B C100 1.606(12) 2_556 ?
B2J O4J 1.377(12) . ?
B2J O3J 1.399(15) . ?
B2J C22 1.540(8) . ?
B3J O5J 1.39(2) . ?
B3J O6J 1.410(8) . ?
B3J C107 1.530(8) 2_556 ?
B2K O3K 1.29(6) . ?
B2K C22 1.53(2) . ?
B2K O4K 1.53(6) . ?
B3K O6K 1.33(3) . ?
B3K O5K 1.54(10) . ?
B3K C107 1.61(2) 2_556 ?
C6 C10 1.384(7) . ?
C6 C11 1.387(7) . ?
C6 C13 1.516(7) . ?
C10 C15 1.377(7) . ?
C10 O8 1.405(6) . ?
C11 C26 1.389(7) . ?
C11 H11A 0.9500 . ?
C12 C28 1.384(7) . ?
C12 C29 1.399(7) . ?
C12 C13 1.517(7) . ?
C13 C21 1.529(6) . ?
C13 H13A 1.0000 . ?
C14 C27 1.358(7) . ?
C14 C18 1.373(6) . ?
C14 O2 1.392(5) . ?
C15 C19 1.394(7) . ?
C18 C34 1.402(7) . ?
C18 H18A 0.9500 . ?
C19 C26 1.392(7) . ?
C19 O9 1.393(6) . ?
C20 C26 1.522(7) . ?
C20 C32 1.528(9) . ?
C20 C39 1.530(7) . ?
C20 H20A 1.0000 . ?
C21 C42 1.524(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C46 1.375(8) . ?
C22 C29 1.392(8) . ?
C24 C46 1.388(8) . ?
C24 C28 1.387(7) . ?
C24 C40 1.531(9) . ?
C27 C37 1.368(7) . ?
C27 O1 1.390(5) . ?
C28 H28A 0.9500 . ?
C29 O7 1.392(6) . ?
C30 O7 1.418(6) . ?
C30 O8 1.425(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C32 C63 1.391(10) . ?
C32 C71 1.395(8) . ?
C34 C41 1.381(8) . ?
C34 C1B 1.495(7) . ?
C34 C1A 1.495(7) . ?
C37 C41 1.390(7) . ?
C37 H37A 0.9500 . ?
C39 C45 1.516(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C54 1.510(11) . ?
C40 C61 1.527(8) . ?
C40 H40A 1.0000 . ?
C41 H41A 0.9500 . ?
C42 C56 1.510(8) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C45 C52 1.502(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 O15 1.391(7) . ?
C48 O10 1.411(7) . ?
C48 O9 1.423(8) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C52 1.390(9) . ?
C49 C87 1.389(10) . ?
C49 H49A 0.9500 . ?
C51 C73 1.392(10) . ?
C51 C54 1.396(11) . ?
C51 H51A 0.9500 . ?
C52 C83 1.347(10) . ?
C54 C90 1.391(9) . ?
C56 C97 1.377(10) . ?
C56 C84 1.382(11) . ?
C57 C89 1.391(9) . ?
C57 C63 1.399(9) . ?
C57 C9D 1.510(7) . ?
C57 C9E 1.510(7) . ?
C59 C68 1.374(9) . ?
C59 C72 1.381(9) . ?
C59 H59A 0.9500 . ?
C60 C106 1.367(10) . ?
C60 C69 1.384(9) . ?
C60 C70 1.508(9) . ?
C61 C70 1.544(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 O17 1.422(14) . ?
C62 O18 1.430(15) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9500 . ?
C68 C72 1.368(9) 2_755 ?
C68 H68A 0.9500 . ?
C69 C93 1.384(11) . ?
C69 H69A 0.9500 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C107 1.384(12) . ?
C71 O10 1.395(9) . ?
C72 C68 1.368(9) 2_755 ?
C72 H72A 0.9500 . ?
C73 C92 1.392(10) . ?
C73 C9E 1.510(7) . ?
C73 C9D 1.510(7) . ?
C77 C81 1.371(10) . ?
C77 C105 1.376(11) . ?
C77 H77A 0.9500 . ?
C81 C105 1.387(10) 2_565 ?
C81 H81A 0.9500 . ?
C83 C117 1.385(9) . ?
C83 H83A 0.9500 . ?
C84 C116 1.432(10) . ?
C84 H84A 0.9500 . ?
C87 C102 1.355(12) . ?
C87 H87A 0.9500 . ?
C89 C107 1.395(13) . ?
C89 O18 1.396(10) . ?
C90 O16 1.398(11) . ?
C90 C100 1.407(13) . ?
C92 C100 1.364(14) . ?
C92 O17 1.404(11) . ?
C93 C121 1.370(13) . ?
C93 H93A 0.9500 . ?
C94 C95 1.320(13) . ?
C94 C116 1.432(14) . ?
C94 H94A 0.9500 . ?
C95 C97 1.358(10) . ?
C95 H95A 0.9500 . ?
C96 O16 1.399(9) . ?
C96 O15 1.420(10) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9500 . ?
C100 B4B 1.607(12) 2_556 ?
C100 B4A 1.655(12) 2_556 ?
C102 C117 1.372(12) . ?
C102 H10B 0.9500 . ?
C105 C81 1.387(10) 2_565 ?
C105 H10C 0.9500 . ?
C106 C129 1.387(11) . ?
C106 H10F 0.9500 . ?
C107 B3J 1.530(8) 2_556 ?
C107 B3K 1.61(2) 2_556 ?
C116 H11B 0.9500 . ?
C117 H11D 0.9500 . ?
C121 C129 1.365(13) . ?
C121 H12A 0.9500 . ?
C129 H12B 0.9500 . ?
C1A C2A 1.491(9) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.496(7) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C3A C8A 1.33(2) . ?
C3A C4A 1.381(16) . ?
C4A C5A 1.355(13) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.36(3) . ?
C5A O6A 1.388(11) . ?
C6A C7A 1.39(3) . ?
C6A O5A 1.42(3) . ?
C7A C8A 1.44(3) . ?
C7A H7AA 0.9500 . ?
C8A H8AA 0.9500 . ?
C1B C2B 1.487(9) . ?
C1B H1BA 0.9900 . ?
C1B H1BF 0.9900 . ?
C2B C3B 1.493(8) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C3B C4B 1.405(16) . ?
C3B C8B 1.45(3) . ?
C4B C5B 1.375(14) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.37(4) . ?
C5B O6B 1.389(12) . ?
C6B O5B 1.33(3) . ?
C6B C7B 1.35(3) . ?
C7B C8B 1.37(3) . ?
C7B H7BA 0.9500 . ?
C8B H8BA 0.9500 . ?
C1BA C2BA 1.3900 . ?
C1BA C6BA 1.3900 . ?
C1BA H1BB 0.9500 . ?
C2BA C3BA 1.3900 . ?
C2BA H2BC 0.9500 . ?
C3BA C4BA 1.3900 . ?
C3BA H3BA 0.9500 . ?
C4BA C5BA 1.3900 . ?
C4BA H4BB 0.9500 . ?
C5BA C6BA 1.3900 . ?
C5BA H5BA 0.9500 . ?
C6BA H6BA 0.9500 . ?
C1BB C2BB 1.3900 . ?
C1BB C6BB 1.3900 . ?
C1BB H1BC 0.9500 . ?
C2BB C3BB 1.3900 . ?
C2BB H2BD 0.9500 . ?
C3BB C4BB 1.3900 . ?
C3BB H3BB 0.9500 . ?
C4BB C5BB 1.3900 . ?
C4BB H4BC 0.9500 . ?
C5BB C6BB 1.3900 . ?
C5BB H5BB 0.9500 . ?
C6BB H6BB 0.9500 . ?
C1BC C2BC 1.3900 . ?
C1BC C6BC 1.3900 . ?
C1BC H1BD 0.9500 . ?
C2BC C3BC 1.3900 . ?
C2BC H2BE 0.9500 . ?
C3BC C4BC 1.3900 . ?
C3BC H3BC 0.9500 . ?
C4BC C5BC 1.3900 . ?
C4BC H4BD 0.9500 . ?
C5BC C6BC 1.3900 . ?
C5BC H5BC 0.9500 . ?
C6BC H6BC 0.9500 . ?
C1BD C2BD 1.3900 . ?
C1BD C6BD 1.3900 . ?
C1BD H1BE 0.9500 . ?
C2BD C3BD 1.3900 . ?
C2BD H2BF 0.9500 . ?
C3BD C4BD 1.3900 . ?
C3BD H3BD 0.9500 . ?
C4BD C5BD 1.3900 . ?
C4BD H4BE 0.9500 . ?
C5BD C6BD 1.3900 . ?
C5BD H5BD 0.9500 . ?
C6BD H6BD 0.9500 . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C1C H1CA 0.9500 . ?
C2C C3C 1.3900 . ?
C2C H2CA 0.9500 . ?
C3C C4C 1.3900 . ?
C3C C3F 1.547(8) . ?
C4C C5C 1.3900 . ?
C4C H4CA 0.9500 . ?
C5C C6C 1.3900 . ?
C5C H5CA 0.9500 . ?
C6C O1C 1.368(9) . ?
C7C C8C 1.38(5) . ?
C7C H7CA 0.9800 . ?
C7C H7CB 0.9800 . ?
C7C H7CC 0.9800 . ?
C8C O1C 1.32(4) . ?
C8C O2C 1.37(3) . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C1D H1DA 0.9500 . ?
C2D C3D 1.3900 . ?
C2D H2DA 0.9500 . ?
C3D C4D 1.3900 . ?
C3D H3DA 0.9500 . ?
C4D C5D 1.3900 . ?
C4D H4DA 0.9500 . ?
C5D C6D 1.3900 . ?
C5D H5DA 0.9500 . ?
C6D C7D 1.540(14) . ?
C7D C8D 1.46(3) . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
C8D C9D 1.58(5) . ?
C8D H8DA 0.9900 . ?
C8D H8DB 0.9900 . ?
C9D H9D 1.0000 . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C1E H1EA 0.9500 . ?
C2E C3E 1.3900 . ?
C2E H2EA 0.9500 . ?
C3E C4E 1.3900 . ?
C3E H3EA 0.9500 . ?
C4E C5E 1.3900 . ?
C4E H4EA 0.9500 . ?
C5E C6E 1.3900 . ?
C5E H5EA 0.9500 . ?
C6E C7E 1.532(11) . ?
C7E C8E 1.48(2) . ?
C7E H7EA 0.9900 . ?
C7E H7EB 0.9900 . ?
C8E C9E 1.52(5) . ?
C8E H8EA 0.9900 . ?
C8E H8EB 0.9900 . ?
C9E H9E 1.0000 . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C1F H1FA 0.9500 . ?
C2F C3F 1.3900 . ?
C2F H2FA 0.9500 . ?
C3F C4F 1.3900 . ?
C4F C5F 1.3900 . ?
C4F H4FA 0.9500 . ?
C5F C6F 1.3900 . ?
C5F H5FA 0.9500 . ?
C6F O1F 1.420(10) . ?
C7F C8F 1.60(6) . ?
C7F H7FA 0.9800 . ?
C7F H7FB 0.9800 . ?
C7F H7FC 0.9800 . ?
C8F O1F 1.16(4) . ?
C8F O2F 1.30(4) . ?
C1J C2J 1.464(7) . ?
C1J C12J 1.485(6) . ?
C1J H1JA 0.9900 . ?
C1J H1JB 0.9900 . ?
C2J C3J 1.498(6) . ?
C2J H2JA 0.9900 . ?
C2J H2JB 0.9900 . ?
C3J C4J 1.3900 . ?
C3J C8J 1.3900 . ?
C4J C5J 1.3900 . ?
C4J H4JA 0.9500 . ?
C5J O6J 1.360(6) . ?
C5J C6J 1.3900 . ?
C6J O5J 1.389(18) . ?
C6J C7J 1.3900 . ?
C7J C8J 1.3900 . ?
C7J H7JA 0.9500 . ?
C8J H8JA 0.9500 . ?
C9J O4J 1.357(9) . ?
C9J C10J 1.3900 . ?
C9J C14J 1.3900 . ?
C10J C11J 1.3900 . ?
C10J H10A 0.9500 . ?
C11J C12J 1.3900 . ?
C11J H11C 0.9500 . ?
C12J C13J 1.3900 . ?
C13J C14J 1.3900 . ?
C13J H13B 0.9500 . ?
C14J O3J 1.349(13) . ?
C1K C2K 1.483(9) . ?
C1K C12K 1.484(8) . ?
C1K H1KA 0.9900 . ?
C1K H1KB 0.9900 . ?
C2K C3K 1.486(8) . ?
C2K H2KA 0.9900 . ?
C2K H2KB 0.9900 . ?
C3K C4K 1.3900 . ?
C3K C8K 1.3900 . ?
C4K C5K 1.3900 . ?
C4K H4KA 0.9500 . ?
C5K O6K 1.36(2) . ?
C5K C6K 1.3900 . ?
C6K O5K 1.33(8) . ?
C6K C7K 1.3900 . ?
C7K C8K 1.3900 . ?
C7K H7KA 0.9500 . ?
C8K H8KA 0.9500 . ?
C9K O4K 1.36(4) . ?
C9K C10K 1.3900 . ?
C9K C14K 1.3900 . ?
C10K C11K 1.3900 . ?
C10K H10D 0.9500 . ?
C11K C12K 1.3900 . ?
C11K H11E 0.9500 . ?
C12K C13K 1.3900 . ?
C13K C14K 1.3900 . ?
C13K H13C 0.9500 . ?
C14K O3K 1.43(6) . ?
C1M C2M 1.3900 . ?
C1M C6M 1.3900 . ?
C1M H1MA 0.9500 . ?
C2M C3M 1.3900 . ?
C2M H2MA 0.9500 . ?
C3M C4M 1.3900 . ?
C3M H3MA 0.9500 . ?
C4M C5M 1.3900 . ?
C4M H4MA 0.9500 . ?
C5M C6M 1.3900 . ?
C5M H5MA 0.9500 . ?
C6M H6MA 0.9500 . ?
C1N C2N 1.35(2) . ?
C1N C6N 1.46(2) . ?
C1N H1NA 0.9500 . ?
C2N C3N 1.36(3) . ?
C2N H2NA 0.9500 . ?
C3N C4N 1.37(3) . ?
C3N H3NA 0.9500 . ?
C4N C5N 1.43(2) . ?
C4N H4NA 0.9500 . ?
C5N C6N 1.30(3) . ?
C5N H5NA 0.9500 . ?
C6N H6NA 0.9500 . ?
