#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/21/4112100.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_4112100
loop_
_publ_author_name
'Yutaka Matsuo'
'Hiroyuki Isobe'
'Takatsugu Tanaka'
'Yasujiro Murata'
'Michihisa Murata'
'Koichi Komatsu'
'Eiichi Nakamura'
_publ_contact_author             'NAKAMURA, Eiichi'
_publ_contact_author_email       nakamura@chem.s.u-tokyo.ac.jp
_publ_section_title
;
 Organic and Organometallic Derivatives of Dihydrogen-Encapsulated
 [60]Fullerene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17148
_journal_page_last               17149
_journal_paper_doi               10.1021/ja056077a
_journal_volume                  127
_journal_year                    2005
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C114 H74.6 K1 O6'
_chemical_formula_sum            'C114 H74.6 K O6'
_chemical_formula_weight         3158.92
_chemical_name_systematic
;
 [K(thf)6][H2C60Ph5]_K(H2C60Ph5)(thf)3_(THF)3
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-02-28T22:00:16-00:00
_cell_angle_alpha                90
_cell_angle_beta                 98.740(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.698(3)
_cell_length_b                   14.500(2)
_cell_length_c                   43.921(5)
_cell_measurement_reflns_used    57742
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      25.69
_cell_measurement_theta_min      2.06
_cell_measurement_wavelength     0.71073
_cell_volume                     14917(3)
_computing_cell_refinement       Scalepack(HKL)
_computing_data_collection       Xpress(MacScience)
_computing_data_reduction        'Denzo and Scalepack(HKL)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1075
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            13738
_diffrn_reflns_theta_full        25.69
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.14
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       prism
_exptl_crystal_F_000             6605
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       0.00012(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         13738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.2623
_refine_ls_R_factor_gt           0.1348
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.342
_refine_ls_wR_factor_ref         0.4264
_reflns_number_gt                5365
_reflns_number_total             13738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja056077asi20051019_073643.cif
_cod_data_source_block           H2KC60Ph5
_cod_original_cell_volume        14916.8(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C114 H74.6 K1 O6'
_cod_database_code               4112100
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.37228(17) 0.5016(3) 0.70777(9) 0.0747(11) Uani 0.5 1 d P . 1
K2 K 0 0 0.5 0.1173(15) Uani 1 2 d S . 1
C1 C 0.2074(3) 0.4517(5) 0.65068(14) 0.0415(15) Uani 1 1 d . A 1
C2 C 0.2049(3) 0.5487(5) 0.65222(13) 0.0397(15) Uani 1 1 d . A 1
C3 C 0.1851(3) 0.5825(4) 0.62235(14) 0.0415(16) Uani 1 1 d . A 1
C4 C 0.1736(3) 0.5057(5) 0.60241(13) 0.0423(15) Uani 1 1 d . A 1
C5 C 0.1879(3) 0.4251(4) 0.61993(13) 0.0405(15) Uani 1 1 d . A 1
C6 C 0.2073(3) 0.3894(4) 0.67822(13) 0.0391(15) Uani 1 1 d . A 1
C7 C 0.2047(3) 0.6022(4) 0.68167(13) 0.0402(15) Uani 1 1 d . A 1
C8 C 0.1595(3) 0.6768(5) 0.61601(14) 0.0413(15) Uani 1 1 d . A 1
C9 C 0.1347(3) 0.5090(5) 0.57241(14) 0.0459(16) Uani 1 1 d . A 1
C10 C 0.1647(3) 0.3309(4) 0.61056(13) 0.0412(15) Uani 1 1 d . A 1
C11 C 0.1798(3) 0.4431(5) 0.70214(14) 0.0449(16) Uani 1 1 d . A 1
C12 C 0.1783(3) 0.5373(5) 0.70349(14) 0.0451(16) Uani 1 1 d . A 1
C13 C 0.1561(3) 0.6739(5) 0.67413(15) 0.0453(16) Uani 1 1 d . A 1
C14 C 0.1361(3) 0.7069(5) 0.64544(14) 0.0460(17) Uani 1 1 d . A 1
C15 C 0.1025(3) 0.6628(5) 0.59358(15) 0.0480(17) Uani 1 1 d . A 1
C16 C 0.0929(3) 0.5891(5) 0.57458(15) 0.0479(17) Uani 1 1 d . A 1
C17 C 0.0948(3) 0.4250(5) 0.57194(14) 0.0485(17) Uani 1 1 d . A 1
C18 C 0.1078(3) 0.3463(5) 0.58878(14) 0.0449(17) Uani 1 1 d . A 1
C19 C 0.1426(3) 0.2890(4) 0.63899(14) 0.0422(16) Uani 1 1 d . A 1
C20 C 0.1617(3) 0.3150(5) 0.66889(14) 0.0429(16) Uani 1 1 d . A 1
C21 C 0.1335(3) 0.3905(5) 0.71094(15) 0.0519(18) Uani 1 1 d . A 1
C22 C 0.1311(3) 0.5830(5) 0.71433(15) 0.0521(18) Uani 1 1 d . A 1
C23 C 0.1173(3) 0.6652(5) 0.69654(16) 0.0523(18) Uani 1 1 d . A 1
C24 C 0.0769(3) 0.7320(5) 0.63762(16) 0.0519(18) Uani 1 1 d . A 1
C25 C 0.0566(3) 0.7051(5) 0.60622(15) 0.0499(18) Uani 1 1 d . A 1
C26 C 0.0346(3) 0.5546(5) 0.56665(15) 0.0520(19) Uani 1 1 d . A 1
C27 C 0.0356(3) 0.4549(5) 0.56517(16) 0.0536(19) Uani 1 1 d . A 1
C28 C 0.0633(3) 0.2948(5) 0.59980(16) 0.0492(18) Uani 1 1 d . A 1
C29 C 0.0840(3) 0.2607(5) 0.63033(16) 0.0468(17) Uani 1 1 d . A 1
C30 C 0.1228(3) 0.3124(5) 0.69070(15) 0.0494(17) Uani 1 1 d . A 1
C31 C 0.0896(3) 0.4340(6) 0.72350(15) 0.057(2) Uani 1 1 d . A 1
C32 C 0.0882(3) 0.5314(6) 0.72495(15) 0.0530(19) Uani 1 1 d . A 1
C33 C 0.0603(3) 0.6944(5) 0.68992(16) 0.056(2) Uani 1 1 d . A 1
C34 C 0.0400(3) 0.7285(5) 0.65969(18) 0.058(2) Uani 1 1 d . A 1
C35 C 0.0006(3) 0.6763(6) 0.59780(18) 0.059(2) Uani 1 1 d . A 1
C36 C -0.0105(3) 0.5977(6) 0.57752(17) 0.057(2) Uani 1 1 d . A 1
C37 C -0.0069(3) 0.4028(5) 0.57460(17) 0.056(2) Uani 1 1 d . A 1
C38 C 0.0063(3) 0.3206(6) 0.59211(18) 0.061(2) Uani 1 1 d . A 1
C39 C 0.0474(3) 0.2534(5) 0.65232(19) 0.060(2) Uani 1 1 d . A 1
C40 C 0.0668(3) 0.2796(5) 0.68325(16) 0.0534(19) Uani 1 1 d . A 1
C41 C 0.0315(4) 0.3984(6) 0.71449(19) 0.064(2) Uani 1 1 d . A 1
C42 C 0.0292(4) 0.5617(6) 0.71744(17) 0.061(2) Uani 1 1 d . A 1
C43 C 0.0154(3) 0.6403(6) 0.70026(18) 0.061(2) Uani 1 1 d . A 1
C44 C -0.0185(3) 0.6957(6) 0.65069(19) 0.064(2) Uani 1 1 d . A 1
C45 C -0.0380(3) 0.6707(6) 0.62143(19) 0.062(2) Uani 1 1 d . A 1
C46 C -0.0559(3) 0.5440(6) 0.58782(19) 0.064(2) Uani 1 1 d . A 1
C47 C -0.0547(3) 0.4485(6) 0.5863(2) 0.064(2) Uani 1 1 d . A 1
C48 C -0.0318(3) 0.3142(6) 0.6155(2) 0.063(2) Uani 1 1 d . A 1
C49 C -0.0125(3) 0.2815(5) 0.64433(19) 0.059(2) Uani 1 1 d . A 1
C50 C 0.0206(3) 0.3248(6) 0.69511(18) 0.061(2) Uani 1 1 d . A 1
C51 C -0.0059(4) 0.4790(6) 0.71105(18) 0.064(2) Uani 1 1 d . A 1
C52 C -0.0336(4) 0.6407(6) 0.67617(19) 0.065(2) Uani 1 1 d . A 1
C53 C -0.0724(3) 0.5878(6) 0.6150(2) 0.067(2) Uani 1 1 d . A 1
C54 C -0.0695(3) 0.3948(7) 0.6115(2) 0.067(2) Uani 1 1 d . A 1
C55 C -0.0277(3) 0.3268(6) 0.6712(2) 0.065(2) Uani 1 1 d . A 1
C56 C -0.0525(4) 0.4803(7) 0.6880(2) 0.072(3) Uani 1 1 d . A 1
C57 C -0.0661(3) 0.5638(7) 0.6699(2) 0.071(2) Uani 1 1 d . A 1
C58 C -0.0868(3) 0.5358(7) 0.6391(2) 0.073(2) Uani 1 1 d . A 1
C59 C -0.0851(3) 0.4370(7) 0.6368(2) 0.071(2) Uani 1 1 d . A 1
C60 C -0.0637(4) 0.4008(7) 0.6673(2) 0.073(2) Uani 1 1 d . A 1
C61 C 0.2649(3) 0.3500(5) 0.69150(14) 0.0420(16) Uani 1 1 d . A 1
C62 C 0.3087(4) 0.3421(9) 0.6746(2) 0.107(4) Uani 1 1 d . A 1
H62 H 0.3028 0.3609 0.6537 0.128 Uiso 1 1 calc R A 1
C63 C 0.3621(5) 0.3069(10) 0.6876(3) 0.133(5) Uani 1 1 d . A 1
H63 H 0.3918 0.304 0.6754 0.16 Uiso 1 1 calc R A 1
C64 C 0.3725(4) 0.2772(6) 0.71705(19) 0.069(2) Uani 1 1 d . A 1
H64 H 0.4091 0.2562 0.7263 0.082 Uiso 1 1 calc R A 1
C65 C 0.3295(4) 0.2790(9) 0.7319(3) 0.114(4) Uani 1 1 d . A 1
H65 H 0.3342 0.2524 0.7519 0.137 Uiso 1 1 calc R A 1
C66 C 0.2766(4) 0.3172(9) 0.7204(2) 0.116(5) Uani 1 1 d . A 1
H66 H 0.2481 0.3203 0.7334 0.139 Uiso 1 1 calc R A 1
C67 C 0.2619(3) 0.6438(5) 0.69543(14) 0.0474(17) Uani 1 1 d . A 1
C68 C 0.3003(3) 0.6696(6) 0.67657(19) 0.066(2) Uani 1 1 d . A 1
H68 H 0.2913 0.6604 0.655 0.079 Uiso 1 1 calc R A 1
C69 C 0.3521(4) 0.7092(7) 0.6888(2) 0.083(3) Uani 1 1 d . A 1
H69 H 0.3776 0.7293 0.6754 0.1 Uiso 1 1 calc R A 1
C70 C 0.3670(4) 0.7196(6) 0.7203(2) 0.074(3) Uani 1 1 d . A 1
H70 H 0.4027 0.7454 0.7288 0.089 Uiso 1 1 calc R A 1
C71 C 0.3299(4) 0.6925(8) 0.7385(2) 0.095(3) Uani 1 1 d . A 1
H71 H 0.3396 0.7 0.7601 0.114 Uiso 1 1 calc R A 1
C72 C 0.2773(4) 0.6535(7) 0.72673(18) 0.073(3) Uani 1 1 d . A 1
H72 H 0.2522 0.6336 0.7403 0.088 Uiso 1 1 calc R A 1
C73 C 0.1993(3) 0.7474(5) 0.60485(14) 0.0460(17) Uani 1 1 d . A 1
C74 C 0.2256(4) 0.8156(6) 0.62356(18) 0.076(3) Uani 1 1 d . A 1
H74 H 0.2171 0.8206 0.644 0.092 Uiso 1 1 calc R A 1
C75 C 0.2635(4) 0.8769(7) 0.6142(2) 0.085(3) Uani 1 1 d . A 1
H75 H 0.2813 0.9226 0.6279 0.102 Uiso 1 1 calc R A 1
C76 C 0.2751(4) 0.8707(6) 0.58481(19) 0.075(3) Uani 1 1 d . A 1
H76 H 0.3013 0.9126 0.578 0.09 Uiso 1 1 calc R A 1
C77 C 0.2496(4) 0.8053(7) 0.5650(2) 0.078(3) Uani 1 1 d . A 1
H77 H 0.2581 0.8012 0.5446 0.093 Uiso 1 1 calc R A 1
C78 C 0.2106(4) 0.7445(6) 0.57522(18) 0.071(2) Uani 1 1 d . A 1
H78 H 0.1917 0.7003 0.5613 0.085 Uiso 1 1 calc R A 1
C79 C 0.1640(3) 0.5122(5) 0.54298(15) 0.0491(17) Uani 1 1 d . A 1
C80 C 0.1339(4) 0.5295(6) 0.51437(16) 0.067(2) Uani 1 1 d . A 1
H80 H 0.0941 0.5418 0.5124 0.081 Uiso 1 1 calc R A 1
C81 C 0.1597(5) 0.5294(7) 0.48862(18) 0.083(3) Uani 1 1 d . A 1
H81 H 0.138 0.5426 0.4691 0.099 Uiso 1 1 calc R A 1
C82 C 0.2167(5) 0.5105(6) 0.49077(18) 0.072(2) Uani 1 1 d . A 1
H82 H 0.2344 0.5089 0.4728 0.087 Uiso 1 1 calc R A 1
C83 C 0.2479(5) 0.4941(7) 0.51886(19) 0.094(3) Uani 1 1 d . A 1
H83 H 0.2876 0.4815 0.5206 0.113 Uiso 1 1 calc R A 1
C84 C 0.2210(4) 0.4957(7) 0.54562(18) 0.089(3) Uani 1 1 d . A 1
H84 H 0.2428 0.4853 0.5653 0.106 Uiso 1 1 calc R A 1
C85 C 0.2059(3) 0.2675(4) 0.59751(15) 0.0463(17) Uani 1 1 d . A 1
C86 C 0.2085(4) 0.2663(7) 0.56624(18) 0.082(3) Uani 1 1 d . A 1
H86 H 0.1826 0.3022 0.5525 0.098 Uiso 1 1 calc R A 1
C87 C 0.2499(4) 0.2114(8) 0.5550(2) 0.092(3) Uani 1 1 d . A 1
H87 H 0.2522 0.2125 0.5336 0.111 Uiso 1 1 calc R A 1
C88 C 0.2865(4) 0.1572(6) 0.57376(19) 0.066(2) Uani 1 1 d . A 1
H88 H 0.3142 0.1205 0.5658 0.08 Uiso 1 1 calc R A 1
C89 C 0.2825(4) 0.1569(7) 0.6042(2) 0.079(3) Uani 1 1 d . A 1
H89 H 0.3071 0.1182 0.6177 0.094 Uiso 1 1 calc R A 1
C90 C 0.2429(4) 0.2120(6) 0.6160(2) 0.073(2) Uani 1 1 d . A 1
H90 H 0.2417 0.2109 0.6375 0.087 Uiso 1 1 calc R A 1
C101 C -0.1283(6) 0.1405(10) 0.4954(3) 0.128(4) Uiso 1 1 d . B 1
H10A H -0.156 0.0951 0.485 0.154 Uiso 1 1 calc R B 1
H10B H -0.1093 0.1714 0.4796 0.154 Uiso 1 1 calc R B 1
C102 C -0.1580(6) 0.2094(10) 0.5123(3) 0.138(5) Uiso 1 1 d . B 1
H10C H -0.1689 0.2646 0.4995 0.166 Uiso 1 1 calc R B 1
H10D H -0.1926 0.1828 0.519 0.166 Uiso 1 1 calc R B 1
C103 C -0.1148(6) 0.2320(10) 0.5388(3) 0.146(5) Uiso 1 1 d . B 1
H10E H -0.1331 0.2518 0.5565 0.175 Uiso 1 1 calc R B 1
H10F H -0.0896 0.2822 0.5335 0.175 Uiso 1 1 calc R B 1
C104 C -0.0812(7) 0.1441(11) 0.5462(3) 0.158(6) Uiso 1 1 d . B 1
H10G H -0.0405 0.1577 0.5538 0.189 Uiso 1 1 calc R B 1
H10H H -0.0971 0.1075 0.5619 0.189 Uiso 1 1 calc R B 1
C105 C 0.0647(9) -0.0687(14) 0.5775(4) 0.197(8) Uiso 1 1 d . C 1
H10I H 0.0899 -0.1199 0.573 0.236 Uiso 1 1 calc R C 1
H10J H 0.026 -0.0936 0.5783 0.236 Uiso 1 1 calc R C 1
C106 C 0.0878(7) -0.0232(11) 0.6070(4) 0.149(5) Uiso 1 1 d . C 1
H10K H 0.0578 0.0111 0.6156 0.179 Uiso 1 1 calc R C 1
H10L H 0.1057 -0.0684 0.6225 0.179 Uiso 1 1 calc R C 1
C107 C 0.1271(8) 0.0345(13) 0.5980(4) 0.178(7) Uiso 1 1 d . C 1
H10M H 0.1646 0.0031 0.5997 0.213 Uiso 1 1 calc R C 1
H10N H 0.1316 0.0898 0.6114 0.213 Uiso 1 1 calc R C 1
C108 C 0.1074(7) 0.0623(11) 0.5655(3) 0.145(5) Uiso 1 1 d . C 1
H10O H 0.0935 0.1267 0.5644 0.174 Uiso 1 1 calc R C 1
H10P H 0.1387 0.0565 0.553 0.174 Uiso 1 1 calc R C 1
C109 C 0.0208(8) 0.2406(15) 0.4902(4) 0.187(7) Uiso 1 1 d . D 1
H10Q H -0.0045 0.2605 0.4713 0.224 Uiso 1 1 calc R D 1
H10R H -0.0024 0.233 0.507 0.224 Uiso 1 1 calc R D 1
C110 C 0.0630(7) 0.3022(12) 0.4982(4) 0.164(6) Uiso 1 1 d . D 1
H11A H 0.0749 0.3025 0.5208 0.197 Uiso 1 1 calc R D 1
H11B H 0.0502 0.3649 0.4915 0.197 Uiso 1 1 calc R D 1
C111 C 0.1101(7) 0.2733(11) 0.4827(3) 0.148(5) Uiso 1 1 d . D 1
H11C H 0.106 0.3003 0.4618 0.177 Uiso 1 1 calc R D 1
H11D H 0.1469 0.2942 0.4945 0.177 Uiso 1 1 calc R D 1
C112 C 0.1085(9) 0.1778(15) 0.4810(5) 0.199(8) Uiso 1 1 d . D 1
H11E H 0.1362 0.1497 0.4976 0.238 Uiso 1 1 calc R D 1
H11F H 0.1169 0.1558 0.4609 0.238 Uiso 1 1 calc R D 1
C113 C 0.0448(10) 0.0714(16) 0.7201(5) 0.108(7) Uiso 0.5 1 d P . 1
H11G H 0.0252 0.0934 0.7371 0.13 Uiso 1 1 calc R . 1
H11H H 0.0688 0.1227 0.7145 0.13 Uiso 1 1 calc R . 1
C114 C 0.0079(8) 0.0532(12) 0.6974(4) 0.170(6) Uiso 1 1 d . . 1
H11I H 0.0093 0.0989 0.6808 0.204 Uiso 1 1 calc R . 1
H11J H -0.0308 0.0544 0.7033 0.204 Uiso 1 1 calc R . 1
C115 C 0.0219(13) -0.044(2) 0.6865(7) 0.155(11) Uiso 0.5 1 d P . 1
H11K H -0.0106 -0.0866 0.6865 0.186 Uiso 1 1 calc R . 1
H11L H 0.0334 -0.0423 0.6658 0.186 Uiso 1 1 calc R . 1
C116 C 0.0704(8) -0.0676(13) 0.7107(4) 0.179(7) Uiso 1 1 d . . 1
H11M H 0.0616 -0.1255 0.7209 0.215 Uiso 1 1 calc R . 1
H11N H 0.1049 -0.0784 0.7009 0.215 Uiso 1 1 calc R . 1
C119 C -0.1618(6) 0.0173(9) 0.6128(4) 0.153(6) Uani 1 1 d . . 1
H11O H -0.2022 0.0157 0.616 0.184 Uiso 1 1 calc R . 1
H11P H -0.1544 0.0755 0.6023 0.184 Uiso 1 1 calc R . 1
C120 C -0.1473(6) -0.0634(11) 0.5953(3) 0.139(5) Uiso 1 1 d . . 1
H12A H -0.1722 -0.1163 0.5984 0.167 Uiso 1 1 calc R . 1
H12B H -0.1516 -0.0492 0.573 0.167 Uiso 1 1 calc R . 1
C121 C -0.0891(8) -0.0832(14) 0.6074(4) 0.178(7) Uiso 1 1 d . . 1
H12C H -0.087 -0.1411 0.6194 0.213 Uiso 1 1 calc R . 1
H12D H -0.067 -0.0916 0.5902 0.213 Uiso 1 1 calc R . 1
C122 C -0.0667(6) -0.0140(15) 0.6254(6) 0.242(12) Uani 1 1 d . . 1
H12E H -0.0595 0.0409 0.6132 0.29 Uiso 1 1 calc R . 1
H12F H -0.0308 -0.0327 0.6385 0.29 Uiso 1 1 calc R . 1
C123 C 0.2369(8) -0.0751(13) 0.7073(4) 0.174(6) Uiso 1 1 d . E 1
H12G H 0.2348 -0.1424 0.7035 0.209 Uiso 1 1 calc R E 1
H12H H 0.2289 -0.0634 0.7284 0.209 Uiso 1 1 calc R E 1
C124 C 0.2933(7) -0.0407(12) 0.7039(4) 0.159(6) Uiso 1 1 d . E 1
H12I H 0.3174 -0.0348 0.7243 0.191 Uiso 1 1 calc R E 1
H12J H 0.3124 -0.0828 0.691 0.191 Uiso 1 1 calc R E 1
C125 C 0.2838(7) 0.0489(12) 0.6893(4) 0.167(6) Uiso 1 1 d . E 1
H12K H 0.3 0.0514 0.6698 0.2 Uiso 1 1 calc R E 1
H12L H 0.3009 0.0988 0.7031 0.2 Uiso 1 1 calc R E 1
C126 C 0.2203(8) 0.0561(13) 0.6835(4) 0.172(6) Uiso 1 1 d . E 1
H12M H 0.2071 0.0988 0.6985 0.207 Uiso 1 1 calc R E 1
H12N H 0.2075 0.0803 0.6625 0.207 Uiso 1 1 calc R E 1
O1 O -0.0875(4) 0.0958(6) 0.51709(19) 0.145(3) Uani 1 1 d . B 1
O2 O 0.0629(4) 0.0008(5) 0.5551(2) 0.124(3) Uani 1 1 d . C 1
O3 O 0.0493(5) 0.1563(7) 0.4850(3) 0.202(5) Uani 1 1 d . D 1
O4A O 0.0811(6) -0.0032(9) 0.7312(3) 0.087(4) Uiso 0.5 1 d P . 1
O5A O -0.1176(6) 0.0055(9) 0.6461(3) 0.082(3) Uiso 0.5 1 d P . 1
O6 O 0.1983(7) -0.0305(12) 0.6864(4) 0.227(6) Uiso 1 1 d . E 1
C117 C 0.0749(13) 0.037(2) 0.6979(7) 0.135(9) Uiso 0.5 1 d P F 2
C118 C 0.0180(11) -0.0887(16) 0.7195(5) 0.099(6) Uiso 0.5 1 d P G 2
O4B O -0.0181(6) -0.0082(9) 0.7098(3) 0.087(4) Uiso 0.5 1 d P G 2
O5B O -0.1127(18) 0.055(3) 0.6228(8) 0.248(13) Uiso 0.5 1 d P H 2
H1 H 0.065(2) 0.497(3) 0.6460(12) 0.11(2) Uiso 1.6 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
O4A K1 O5A 151.6(4) 4_556 3
O4A K1 C63 105.7(4) 4_556 .
O5A K1 C63 75.0(4) 3 .
O4A K1 C62 123.4(4) 4_556 .
O5A K1 C62 69.7(3) 3 .
C63 K1 C62 27.2(2) . .
O4A K1 C69 107.8(4) 4_556 .
O5A K1 C69 75.6(3) 3 .
C63 K1 C69 146.5(3) . .
C62 K1 C69 124.3(3) . .
O4A K1 C68 123.6(3) 4_556 .
O5A K1 C68 71.3(3) 3 .
C63 K1 C68 126.3(3) . .
C62 K1 C68 100.6(3) . .
C69 K1 C68 25.4(2) . .
O4A K1 C70 82.9(3) 4_556 .
O5A K1 C70 99.2(3) 3 .
C63 K1 C70 170.6(3) . .
C62 K1 C70 143.9(3) . .
C69 K1 C70 25.1(2) . .
C68 K1 C70 44.3(2) . .
O4A K1 C64 82.0(3) 4_556 .
O5A K1 C64 98.3(3) 3 .
C63 K1 C64 24.3(2) . .
C62 K1 C64 44.7(2) . .
C69 K1 C64 168.9(2) . .
C68 K1 C64 143.9(2) . .
C70 K1 C64 162.5(3) . .
O4A K1 C71 74.0(3) 4_556 .
O5A K1 C71 117.5(4) 3 .
C63 K1 C71 155.0(3) . .
C62 K1 C71 132.8(3) . .
C69 K1 C71 42.4(3) . .
C68 K1 C71 49.7(2) . .
C70 K1 C71 23.5(2) . .
C64 K1 C71 140.9(3) . .
O4A K1 C67 111.5(3) 4_556 .
O5A K1 C67 90.6(3) 3 .
C63 K1 C67 121.3(3) . .
C62 K1 C67 94.2(2) . .
C69 K1 C67 43.5(2) . .
C68 K1 C67 24.34(18) . .
C70 K1 C67 50.6(2) . .
C64 K1 C67 128.6(2) . .
C71 K1 C67 42.5(2) . .
O4A K1 C72 87.7(3) 4_556 .
O5A K1 C72 113.2(3) 3 .
C63 K1 C72 132.5(3) . .
C62 K1 C72 108.6(3) . .
C69 K1 C72 49.7(3) . .
C68 K1 C72 42.4(2) . .
C70 K1 C72 42.6(2) . .
C64 K1 C72 127.6(3) . .
C71 K1 C72 24.2(2) . .
C67 K1 C72 23.84(17) . .
O4A K1 C61 111.8(3) 4_556 .
O5A K1 C61 88.9(3) 3 .
C63 K1 C61 44.5(2) . .
C62 K1 C61 24.0(2) . .
C69 K1 C61 119.4(2) . .
C68 K1 C61 94.0(2) . .
C70 K1 C61 129.2(2) . .
C64 K1 C61 50.5(2) . .
C71 K1 C61 111.6(2) . .
C67 K1 C61 79.53(19) . .
C72 K1 C61 88.1(2) . .
O2 K2 O2 180.0000(10) . 5_556
O2 K2 O3 90.9(3) . .
O2 K2 O3 89.1(3) 5_556 .
O2 K2 O3 89.1(3) . 5_556
O2 K2 O3 90.9(3) 5_556 5_556
O3 K2 O3 180.0000(10) . 5_556
O2 K2 O1 84.6(3) . 5_556
O2 K2 O1 95.4(3) 5_556 5_556
O3 K2 O1 89.1(4) . 5_556
O3 K2 O1 90.9(4) 5_556 5_556
O2 K2 O1 95.4(3) . .
O2 K2 O1 84.6(3) 5_556 .
O3 K2 O1 90.9(4) . .
O3 K2 O1 89.1(4) 5_556 .
O1 K2 O1 180.0(3) 5_556 .
C2 C1 C5 107.9(5) . .
C2 C1 C6 123.6(6) . .
C5 C1 C6 124.2(6) . .
C1 C2 C3 108.2(5) . .
C1 C2 C7 124.1(6) . .
C3 C2 C7 125.0(6) . .
C2 C3 C4 107.9(6) . .
C2 C3 C8 123.7(5) . .
C4 C3 C8 124.4(6) . .
C5 C4 C3 107.8(5) . .
C5 C4 C9 125.0(6) . .
C3 C4 C9 123.8(6) . .
C4 C5 C1 108.1(6) . .
C4 C5 C10 123.7(5) . .
C1 C5 C10 124.1(6) . .
C1 C6 C61 115.1(5) . .
C1 C6 C11 107.3(5) . .
C61 C6 C11 112.4(5) . .
C1 C6 C20 107.0(5) . .
C61 C6 C20 113.2(5) . .
C11 C6 C20 100.7(5) . .
C2 C7 C67 115.2(5) . .
C2 C7 C12 105.8(5) . .
C67 C7 C12 114.6(5) . .
C2 C7 C13 105.1(5) . .
C67 C7 C13 114.0(5) . .
C12 C7 C13 100.5(5) . .
C3 C8 C73 114.8(6) . .
C3 C8 C14 106.7(5) . .
C73 C8 C14 113.4(5) . .
C3 C8 C15 106.6(5) . .
C73 C8 C15 113.8(5) . .
C14 C8 C15 100.3(5) . .
C4 C9 C16 106.7(5) . .
C4 C9 C17 106.4(5) . .
C16 C9 C17 101.5(6) . .
C4 C9 C79 116.1(6) . .
C16 C9 C79 113.7(5) . .
C17 C9 C79 111.2(5) . .
C5 C10 C85 115.1(6) . .
C5 C10 C18 106.6(5) . .
C85 C10 C18 113.9(5) . .
C5 C10 C19 106.8(5) . .
C85 C10 C19 112.5(5) . .
C18 C10 C19 100.7(5) . .
C12 C11 C21 119.6(7) . .
C12 C11 C6 123.7(6) . .
C21 C11 C6 109.7(6) . .
C11 C12 C22 120.0(7) . .
C11 C12 C7 124.5(6) . .
C22 C12 C7 109.5(6) . .
C14 C13 C23 119.4(7) . .
C14 C13 C7 125.1(6) . .
C23 C13 C7 108.9(6) . .
C13 C14 C24 119.8(7) . .
C13 C14 C8 123.8(6) . .
C24 C14 C8 109.4(6) . .
C16 C15 C25 120.8(7) . .
C16 C15 C8 122.6(6) . .
C25 C15 C8 109.6(6) . .
C15 C16 C26 118.7(7) . .
C15 C16 C9 125.8(6) . .
C26 C16 C9 108.8(6) . .
C18 C17 C27 119.3(7) . .
C18 C17 C9 124.4(6) . .
C27 C17 C9 109.7(6) . .
C17 C18 C28 120.0(6) . .
C17 C18 C10 123.9(6) . .
C28 C18 C10 109.4(5) . .
C20 C19 C29 119.7(6) . .
C20 C19 C10 123.9(6) . .
C29 C19 C10 109.2(5) . .
C19 C20 C30 118.7(6) . .
C19 C20 C6 124.3(6) . .
C30 C20 C6 109.8(6) . .
C31 C21 C11 120.7(7) . .
C31 C21 C30 121.7(7) . .
C11 C21 C30 108.8(6) . .
C32 C22 C23 120.6(7) . .
C32 C22 C12 120.3(7) . .
C23 C22 C12 109.0(6) . .
C33 C23 C22 119.7(7) . .
C33 C23 C13 121.5(7) . .
C22 C23 C13 109.0(6) . .
C34 C24 C14 120.9(7) . .
C34 C24 C25 120.0(7) . .
C14 C24 C25 109.3(6) . .
C35 C25 C15 121.4(7) . .
C35 C25 C24 120.1(7) . .
C15 C25 C24 108.9(6) . .
C36 C26 C27 119.0(8) . .
C36 C26 C16 121.1(7) . .
C27 C26 C16 109.3(7) . .
C37 C27 C26 121.2(8) . .
C37 C27 C17 120.3(7) . .
C26 C27 C17 108.1(7) . .
C38 C28 C18 120.9(7) . .
C38 C28 C29 119.8(7) . .
C18 C28 C29 109.3(6) . .
C39 C29 C19 120.8(6) . .
C39 C29 C28 120.7(7) . .
C19 C29 C28 108.9(6) . .
C40 C30 C20 122.5(7) . .
C40 C30 C21 118.9(7) . .
C20 C30 C21 108.8(6) . .
C21 C31 C32 119.4(7) . .
C21 C31 C41 117.3(7) . .
C32 C31 C41 109.7(7) . .
C22 C32 C31 119.8(7) . .
C22 C32 C42 119.0(7) . .
C31 C32 C42 108.6(7) . .
C23 C33 C34 118.3(7) . .
C23 C33 C43 120.1(7) . .
C34 C33 C43 108.5(7) . .
C24 C34 C33 119.8(7) . .
C24 C34 C44 119.3(7) . .
C33 C34 C44 108.0(7) . .
C25 C35 C36 118.6(7) . .
C25 C35 C45 119.7(7) . .
C36 C35 C45 108.2(7) . .
C26 C36 C35 119.3(7) . .
C26 C36 C46 120.9(8) . .
C35 C36 C46 107.7(7) . .
C27 C37 C38 120.7(7) . .
C27 C37 C47 119.9(8) . .
C38 C37 C47 107.7(7) . .
C28 C38 C37 118.6(7) . .
C28 C38 C48 119.3(7) . .
C37 C38 C48 108.8(7) . .
C29 C39 C40 119.9(7) . .
C29 C39 C49 119.6(7) . .
C40 C39 C49 108.4(7) . .
C30 C40 C39 118.2(7) . .
C30 C40 C50 120.5(7) . .
C39 C40 C50 108.3(7) . .
C50 C41 C51 120.5(8) . .
C50 C41 C31 121.6(8) . .
C51 C41 C31 105.9(7) . .
C43 C42 C32 120.9(8) . .
C43 C42 C51 119.5(8) . .
C32 C42 C51 107.1(7) . .
C42 C43 C52 120.1(8) . .
C42 C43 C33 119.6(7) . .
C52 C43 C33 108.3(7) . .
C45 C44 C52 119.6(8) . .
C45 C44 C34 121.3(8) . .
C52 C44 C34 107.7(7) . .
C44 C45 C53 120.6(8) . .
C44 C45 C35 119.5(8) . .
C53 C45 C35 107.1(7) . .
C47 C46 C36 119.9(8) . .
C47 C46 C53 119.0(8) . .
C36 C46 C53 109.0(8) . .
C46 C47 C54 119.6(9) . .
C46 C47 C37 119.2(8) . .
C54 C47 C37 108.5(7) . .
C49 C48 C54 119.9(8) . .
C49 C48 C38 121.2(8) . .
C54 C48 C38 107.1(7) . .
C48 C49 C55 120.8(8) . .
C48 C49 C39 119.5(7) . .
C55 C49 C39 106.4(7) . .
C41 C50 C55 119.8(8) . .
C41 C50 C40 119.9(8) . .
C55 C50 C40 108.1(7) . .
C56 C51 C41 119.4(8) . .
C56 C51 C42 119.8(8) . .
C41 C51 C42 108.6(7) . .
C57 C52 C43 120.7(8) . .
C57 C52 C44 119.3(8) . .
C43 C52 C44 107.4(8) . .
C58 C53 C46 121.1(8) . .
C58 C53 C45 119.7(8) . .
C46 C53 C45 107.9(8) . .
C59 C54 C47 120.7(9) . .
C59 C54 C48 119.6(8) . .
C47 C54 C48 107.9(8) . .
C60 C55 C50 121.5(9) . .
C60 C55 C49 119.0(8) . .
C50 C55 C49 108.8(7) . .
C51 C56 C57 119.8(9) . .
C51 C56 C60 119.5(9) . .
C57 C56 C60 108.2(9) . .
C52 C57 C58 121.8(9) . .
C52 C57 C56 120.1(8) . .
C58 C57 C56 107.2(9) . .
C53 C58 C57 118.8(9) . .
C53 C58 C59 118.5(9) . .
C57 C58 C59 109.8(9) . .
C54 C59 C58 121.0(9) . .
C54 C59 C60 119.1(9) . .
C58 C59 C60 107.9(8) . .
C55 C60 C59 121.5(9) . .
C55 C60 C56 119.3(9) . .
C59 C60 C56 106.9(9) . .
C66 C61 C62 114.6(7) . .
C66 C61 C6 122.9(7) . .
C62 C61 C6 122.5(6) . .
C66 C61 K1 89.4(6) . .
C62 C61 K1 63.7(6) . .
C6 C61 K1 116.5(4) . .
C61 C62 C63 121.5(8) . .
C61 C62 K1 92.3(7) . .
C63 C62 K1 74.2(8) . .
C64 C63 C62 121.8(10) . .
C64 C63 K1 91.4(8) . .
C62 C63 K1 78.6(8) . .
C65 C64 C63 115.7(9) . .
C65 C64 K1 93.2(7) . .
C63 C64 K1 64.3(8) . .
C64 C65 C66 124.2(9) . .
C61 C66 C65 121.8(9) . .
C68 C67 C72 118.4(7) . .
C68 C67 C7 120.0(6) . .
C72 C67 C7 121.5(7) . .
C68 C67 K1 71.9(5) . .
C72 C67 K1 79.4(5) . .
C7 C67 K1 116.9(4) . .
C67 C68 C69 120.5(8) . .
C67 C68 K1 83.8(5) . .
C69 C68 K1 76.3(6) . .
C70 C69 C68 120.5(9) . .
C70 C69 K1 80.4(6) . .
C68 C69 K1 78.3(5) . .
C71 C70 C69 118.4(9) . .
C71 C70 K1 81.9(7) . .
C69 C70 K1 74.5(6) . .
C70 C71 C72 122.2(9) . .
C70 C71 K1 74.5(6) . .
C72 C71 K1 79.6(6) . .
C67 C72 C71 119.9(8) . .
C67 C72 K1 76.7(5) . .
C71 C72 K1 76.2(6) . .
C78 C73 C74 117.0(7) . .
C78 C73 C8 120.4(6) . .
C74 C73 C8 122.6(6) . .
C75 C74 C73 123.1(8) . .
C76 C75 C74 118.5(8) . .
C75 C76 C77 121.1(8) . .
C76 C77 C78 118.9(8) . .
C73 C78 C77 121.3(8) . .
C84 C79 C80 118.9(7) . .
C84 C79 C9 119.1(6) . .
C80 C79 C9 122.0(7) . .
C81 C80 C79 121.5(8) . .
C80 C81 C82 120.4(8) . .
C83 C82 C81 119.5(8) . .
C82 C83 C84 119.9(9) . .
C79 C84 C83 119.8(8) . .
C90 C85 C86 117.4(7) . .
C90 C85 C10 121.8(6) . .
C86 C85 C10 120.8(6) . .
C85 C86 C87 119.6(8) . .
C88 C87 C86 121.9(8) . .
C89 C88 C87 117.9(8) . .
C88 C89 C90 121.2(8) . .
C85 C90 C89 121.8(8) . .
O1 C101 C102 107.5(11) . .
C103 C102 C101 102.7(12) . .
C102 C103 C104 105.4(13) . .
O1 C104 C103 103.7(12) . .
O2 C105 C106 105.1(15) . .
C107 C106 C105 101.4(15) . .
C106 C107 C108 108.5(15) . .
O2 C108 C107 104.5(13) . .
C110 C109 O3 104.9(16) . .
C109 C110 C111 106.3(16) . .
C112 C111 C110 107.2(16) . .
C111 C112 O3 102.8(16) . .
C114 C113 O4A 115(2) . .
C113 C114 C115 106.4(19) . .
C113 C114 K1 120.0(17) . 3_445
C115 C114 K1 95.4(15) . 3_445
C116 C115 C114 99.9(19) . .
O4A C116 C115 112.1(19) . .
C120 C119 O5A 102.3(11) . .
C121 C120 C119 104.8(13) . .
C122 C121 C120 110.0(16) . .
C121 C122 O5A 101.5(14) . .
O6 C123 C124 107.6(16) . .
C125 C124 C123 105.6(15) . .
C124 C125 C126 102.9(15) . .
O6 C126 C125 107.9(16) . .
C101 O1 C104 110.1(11) . .
C101 O1 K2 121.8(7) . .
C104 O1 K2 121.0(8) . .
C108 O2 C105 106.8(12) . .
C108 O2 K2 126.2(8) . .
C105 O2 K2 126.2(9) . .
C109 O3 C112 108.7(13) . .
C109 O3 K2 116.6(12) . .
C112 O3 K2 131.8(11) . .
C116 O4A C113 105.5(15) . .
C116 O4A K1 134.8(12) . 4_546
C113 O4A K1 116.6(12) . 4_546
C122 O5A C119 87.0(12) . .
C122 O5A K1 136.2(11) . 3_445
C119 O5A K1 136.5(9) . 3_445
C123 O6 C126 105.9(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
K1 O4A 2.742(13) 4_556
K1 O5A 2.754(13) 3
K1 C63 2.957(16) .
K1 C62 3.012(14) .
K1 C69 3.141(11) .
K1 C68 3.165(9) .
K1 C70 3.214(10) .
K1 C64 3.280(10) .
K1 C71 3.302(12) .
K1 C67 3.310(8) .
K1 C72 3.343(10) .
K1 C61 3.357(8) .
K2 O2 2.644(8) .
K2 O2 2.644(8) 5_556
K2 O3 2.678(10) .
K2 O3 2.678(10) 5_556
K2 O1 2.695(10) 5_556
K2 O1 2.695(10) .
C1 C2 1.409(9) .
C1 C5 1.413(8) .
C1 C6 1.511(8) .
C2 C3 1.412(8) .
C2 C7 1.509(8) .
C3 C4 1.416(9) .
C3 C8 1.505(9) .
C4 C5 1.412(9) .
C4 C9 1.490(8) .
C5 C10 1.506(9) .
C6 C61 1.513(9) .
C6 C11 1.530(9) .
C6 C20 1.536(9) .
C7 C67 1.522(9) .
C7 C12 1.542(9) .
C7 C13 1.550(9) .
C8 C73 1.522(9) .
C8 C14 1.544(9) .
C8 C15 1.560(9) .
C9 C16 1.538(9) .
C9 C17 1.540(10) .
C9 C79 1.559(9) .
C10 C85 1.515(9) .
C10 C18 1.546(9) .
C10 C19 1.550(9) .
C11 C12 1.369(10) .
C11 C21 1.435(9) .
C12 C22 1.442(10) .
C13 C14 1.364(9) .
C13 C23 1.451(9) .
C14 C24 1.441(10) .
C15 C16 1.354(9) .
C15 C25 1.431(10) .
C16 C26 1.461(10) .
C17 C18 1.369(9) .
C17 C27 1.455(10) .
C18 C28 1.434(10) .
C19 C20 1.375(9) .
C19 C29 1.443(9) .
C20 C30 1.428(9) .
C21 C31 1.402(10) .
C21 C30 1.438(10) .
C22 C32 1.398(10) .
C22 C23 1.436(10) .
C23 C33 1.402(10) .
C24 C34 1.401(10) .
C24 C25 1.443(9) .
C25 C35 1.387(10) .
C26 C36 1.384(10) .
C26 C27 1.448(10) .
C27 C37 1.373(10) .
C28 C38 1.395(10) .
C28 C29 1.443(9) .
C29 C39 1.396(10) .
C30 C40 1.400(10) .
C31 C32 1.414(11) .
C31 C41 1.467(11) .
C32 C42 1.455(11) .
C33 C34 1.430(10) .
C33 C43 1.451(11) .
C34 C44 1.462(11) .
C35 C36 1.446(11) .
C35 C45 1.486(11) .
C36 C46 1.454(11) .
C37 C38 1.427(11) .
C37 C47 1.472(11) .
C38 C48 1.469(11) .
C39 C40 1.419(10) .
C39 C49 1.469(11) .
C40 C50 1.440(11) .
C41 C50 1.365(11) .
C41 C51 1.461(11) .
C42 C43 1.379(11) .
C42 C51 1.461(11) .
C43 C52 1.447(11) .
C44 C45 1.348(11) .
C44 C52 1.462(12) .
C45 C53 1.456(12) .
C46 C47 1.387(12) .
C46 C53 1.456(12) .
C47 C54 1.439(12) .
C48 C49 1.363(11) .
C48 C54 1.467(12) .
C49 C55 1.441(11) .
C50 C55 1.432(11) .
C51 C56 1.383(12) .
C52 C57 1.359(12) .
C53 C58 1.385(12) .
C54 C59 1.368(12) .
C55 C60 1.366(12) .
C56 C57 1.455(13) .
C56 C60 1.467(12) .
C57 C58 1.428(12) .
C58 C59 1.437(13) .
C59 C60 1.453(12) .
C61 C66 1.345(10) .
C61 C62 1.368(11) .
C62 C63 1.405(12) .
C63 C64 1.348(12) .
C64 C65 1.290(12) .
C65 C66 1.392(12) .
C67 C68 1.372(10) .
C67 C72 1.375(9) .
C68 C69 1.388(11) .
C69 C70 1.384(12) .
C70 C71 1.332(12) .
C71 C72 1.394(11) .
C73 C78 1.369(9) .
C73 C74 1.374(10) .
C74 C75 1.370(12) .
C75 C76 1.363(11) .
C76 C77 1.363(12) .
C77 C78 1.400(11) .
C79 C84 1.359(12) .
C79 C80 1.371(9) .
C80 C81 1.365(11) .
C81 C82 1.367(13) .
C82 C83 1.359(12) .
C83 C84 1.420(11) .
C85 C90 1.364(10) .
C85 C86 1.385(10) .
C86 C87 1.410(11) .
C87 C88 1.354(11) .
C88 C89 1.355(11) .
C89 C90 1.390(11) .
C101 O1 1.407(13) .
C101 C102 1.485(16) .
C102 C103 1.464(16) .
C103 C104 1.513(18) .
C104 O1 1.446(15) .
C105 O2 1.404(19) .
C105 C106 1.48(2) .
C106 C107 1.356(19) .
C107 C108 1.490(19) .
C108 O2 1.401(15) .
C109 C110 1.35(2) .
C109 O3 1.43(2) .
C110 C111 1.453(18) .
C111 C112 1.39(2) .
C112 O3 1.47(2) .
C113 C114 1.25(2) .
C113 O4A 1.42(2) .
C114 C115 1.54(3) .
C114 K1 3.40(2) 3_445
C115 C116 1.48(3) .
C116 O4A 1.295(18) .
C119 C120 1.468(18) .
C119 O5A 1.67(2) .
C120 C121 1.429(19) .
C121 C122 1.34(2) .
C122 O5A 1.64(2) .
C123 O6 1.356(18) .
C123 C124 1.455(19) .
C124 C125 1.45(2) .
C125 C126 1.491(19) .
C126 O6 1.37(2) .
O4A K1 2.742(13) 4_546
O5A K1 2.754(13) 3_445
C118 O4B 1.47(2) .
