#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:38:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179070 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/32/4303200.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_4303200
loop_
_publ_author_name
'Yang Zhou'
'Yuexing Zhang'
'Hailong Wang'
'Jianzhuang Jiang'
'Yongzhong Bian'
'Atsuya Muranaka'
'Nagao Kobayashi'
_publ_section_title
;
Mixed (Phthalocyaninato)(Porphyrinato) Rare Earth Double-Decker Complexes
with C4 Chirality: Synthesis, Resolution, and Absolute Configuration
Assignment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8925
_journal_page_last               8933
_journal_paper_doi               10.1021/ic9011795
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C128 H152 Ho N16 O4'
_chemical_formula_weight         2143.59
_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                96.396(4)
_cell_angle_beta                 103.210(4)
_cell_angle_gamma                112.077(4)
_cell_formula_units_Z            2
_cell_length_a                   13.771(3)
_cell_length_b                   16.777(4)
_cell_length_c                   27.932(7)
_cell_measurement_temperature    298(2)
_cell_volume                     5681(2)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  XP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            29415
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.8884
_exptl_absorpt_correction_T_min  0.8757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2262
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.431
_refine_diff_density_min         -2.297
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1355
_refine_ls_number_reflns         19511
_refine_ls_number_restraints     3010
_refine_ls_restrained_S_all      11.888
_refine_ls_R_factor_all          0.1621
_refine_ls_R_factor_gt           0.1088
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_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          0.2848
_refine_ls_wR_factor_ref         0.3279
_reflns_number_gt                12457
_reflns_number_total             19511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9011795_si_002.cif
_cod_data_source_block           051023c
_cod_database_code               4303200
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
C1 C -0.144(11) 0.587(9) 0.647(5) 0.071(9) Uani 1 1 d U . .
C2 C 0.068(11) 0.751(9) 0.642(5) 0.069(9) Uani 1 1 d U . .
C3 C 0.000(11) 0.862(9) 0.670(5) 0.069(9) Uani 1 1 d U . .
C4 C -0.044(11) 0.714(10) 0.866(5) 0.071(9) Uani 1 1 d U . .
C5 C 0.183(11) 0.867(9) 0.872(5) 0.069(9) Uani 1 1 d U . .
C6 C 0.003(11) 0.928(9) 0.742(5) 0.069(9) Uani 1 1 d U . .
C7 C 0.082(11) 0.928(9) 0.833(5) 0.070(9) Uani 1 1 d U . .
C8 C 0.246(11) 0.689(9) 0.771(5) 0.070(9) Uani 1 1 d U . .
C9 C 0.021(11) 0.535(10) 0.777(5) 0.074(9) Uani 1 1 d U . .
C10 C 0.434(11) 0.878(9) 0.944(5) 0.070(10) Uani 1 1 d U . .
H10 H 0.4644 0.8901 0.9181 0.084 Uiso 1 1 calc R . .
C11 C 0.017(11) 0.809(9) 0.633(5) 0.070(8) Uani 1 1 d U . .
C12 C 0.321(11) 0.838(9) 0.933(5) 0.069(9) Uani 1 1 d U . .
C13 C -0.047(11) 0.521(9) 0.696(5) 0.073(10) Uani 1 1 d U . .
C14 C -0.008(11) 0.823(9) 0.581(5) 0.071(9) Uani 1 1 d U . .
C15 C -0.222(11) 0.757(9) 0.736(5) 0.070(9) Uani 1 1 d U . .
C16 C -0.282(12) 0.842(10) 0.845(5) 0.076(10) Uani 1 1 d U . .
C17 C -0.218(11) 0.679(9) 0.662(5) 0.070(10) Uani 1 1 d U . .
C18 C -0.154(11) 0.772(9) 0.816(5) 0.071(9) Uani 1 1 d U . .
C19 C 0.000(11) 1.035(9) 0.812(5) 0.072(10) Uani 1 1 d U . .
C20 C 0.026(11) 0.620(9) 0.852(5) 0.072(9) Uani 1 1 d U . .
C21 C 0.249(11) 0.819(9) 0.881(5) 0.070(8) Uani 1 1 d U . .
C22 C 0.183(11) 0.932(9) 0.909(5) 0.069(9) Uani 1 1 d U . .
H22 H 0.2196 0.9456 0.9429 0.083 Uiso 1 1 d R . .
C23 C 0.503(11) 0.902(9) 0.993(5) 0.071(11) Uani 1 1 d U . .
H23 H 0.5788 0.9277 0.9988 0.085 Uiso 1 1 d R . .
C24 C 0.258(11) 0.763(9) 0.844(5) 0.069(9) Uani 1 1 d U . .
C25 C 0.461(11) 0.888(9) 1.033(5) 0.073(11) Uani 1 1 d U . .
C26 C 0.160(11) 0.684(9) 0.682(5) 0.070(9) Uani 1 1 d U . .
C27 C 0.151(11) 0.666(9) 0.628(5) 0.072(10) Uani 1 1 d U . .
H27 H 0.1799 0.6308 0.6131 0.086 Uiso 1 1 d R . .
C28 C 0.056(11) 0.900(9) 0.568(5) 0.072(10) Uani 1 1 d U . .
H28 H 0.1148 0.9428 0.5936 0.087 Uiso 1 1 d R . .
C29 C 0.284(11) 0.609(9) 0.703(5) 0.073(10) Uani 1 1 d U . .
C30 C 0.025(11) 0.959(9) 0.795(5) 0.070(8) Uani 1 1 d U . .
C31 C -0.038(11) 0.930(9) 0.661(5) 0.070(10) Uani 1 1 d U . .
H31 H -0.0596 0.9435 0.6304 0.084 Uiso 1 1 d R . .
C32 C 0.225(11) 0.660(9) 0.719(5) 0.071(8) Uani 1 1 d U . .
C33 C 0.329(11) 0.678(9) 0.809(5) 0.071(10) Uani 1 1 d U . .
H33 H 0.3697 0.6465 0.8034 0.085 Uiso 1 1 d R . .
C34 C -0.269(11) 0.637(9) 0.607(5) 0.073(9) Uani 1 1 d U . .
C35 C 0.119(10) 0.969(9) 0.885(5) 0.069(10) Uani 1 1 d U . .
H35 H 0.1042 1.0135 0.9000 0.083 Uiso 1 1 d R . .
C36 C 0.099(10) 0.709(9) 0.605(5) 0.069(9) Uani 1 1 d U . .
H36 H 0.0837 0.7097 0.5713 0.083 Uiso 1 1 d R . .
C37 C -0.055(12) 0.851(10) 0.481(5) 0.078(11) Uani 1 1 d U . .
C38 C -0.280(11) 0.798(9) 0.759(5) 0.073(10) Uani 1 1 d U . .
C39 C -0.009(11) 0.692(10) 0.914(5) 0.073(9) Uani 1 1 d U . .
C40 C -0.117(12) 0.774(10) 0.493(5) 0.075(11) Uani 1 1 d U . .
H40 H -0.1771 0.7319 0.4683 0.090 Uiso 1 1 d R . .
C41 C -0.219(11) 0.581(9) 0.598(5) 0.072(9) Uani 1 1 d U . .
C42 C -0.032(12) 0.372(10) 0.667(6) 0.080(10) Uani 1 1 d U . .
C43 C 0.280(11) 0.822(9) 0.974(5) 0.072(8) Uani 1 1 d U . .
H43 H 0.2045 0.7933 0.9685 0.086 Uiso 1 1 d R . .
C44 C 0.334(11) 0.720(9) 0.853(5) 0.070(10) Uani 1 1 d U . .
H44 H 0.3802 0.7246 0.8839 0.084 Uiso 1 1 d R . .
C45 C -0.036(11) 0.969(9) 0.705(5) 0.070(10) Uani 1 1 d U . .
H45 H -0.0578 1.0145 0.7106 0.084 Uiso 1 1 d R . .
C46 C 0.034(11) 0.631(10) 0.905(5) 0.074(9) Uani 1 1 d U . .
C47 C -0.239(11) 0.804(9) 0.811(5) 0.073(9) Uani 1 1 d U . .
C48 C -0.096(11) 0.761(10) 0.540(5) 0.073(8) Uani 1 1 d U . .
H48 H -0.1392 0.7076 0.5469 0.088 Uiso 1 1 d R . .
C49 C -0.022(12) 0.444(10) 0.701(5) 0.077(10) Uani 1 1 d U . .
C50 C -0.248(11) 0.527(9) 0.551(5) 0.073(10) Uani 1 1 d U . .
H50 H -0.2163 0.4879 0.5453 0.087 Uiso 1 1 d R . .
C51 C 0.024(11) 0.457(10) 0.753(5) 0.076(10) Uani 1 1 d U . .
C52 C 0.351(11) 0.846(9) 1.024(5) 0.072(12) Uani 1 1 d U . .
H52 H 0.3214 0.8335 1.0501 0.086 Uiso 1 1 d R . .
C53 C 0.034(12) 0.913(10) 0.519(5) 0.076(11) Uani 1 1 d U . .
H53 H 0.0791 0.9647 0.5121 0.092 Uiso 1 1 d R . .
C54 C 0.081(12) 1.116(9) 0.835(5) 0.073(10) Uani 1 1 d U . .
H54 H 0.1535 1.1250 0.8400 0.088 Uiso 1 1 d R . .
C55 C 0.499(12) 0.925(10) 1.125(5) 0.078(13) Uani 1 1 d U . .
H55A H 0.4649 0.8675 1.1325 0.094 Uiso 1 1 d R . .
H55B H 0.4448 0.9495 1.1191 0.094 Uiso 1 1 d R . .
C56 C 0.076(12) 0.597(10) 0.946(5) 0.078(10) Uani 1 1 d U . .
C57 C -0.370(11) 0.815(9) 0.740(5) 0.073(11) Uani 1 1 d U . .
H57 H -0.3993 0.8070 0.7059 0.088 Uiso 1 1 d R . .
C58 C 0.369(11) 0.644(10) 0.682(5) 0.074(10) Uani 1 1 d U . .
H58 H 0.3897 0.7019 0.6768 0.089 Uiso 1 1 d R . .
C59 C -0.344(12) 0.645(10) 0.569(5) 0.076(10) Uani 1 1 d U . .
C60 C 0.018(11) 0.678(9) 0.998(5) 0.075(11) Uani 1 1 d U . .
H60 H 0.0132 0.6940 1.0306 0.090 Uiso 1 1 d R . .
C61 C -0.323(11) 0.537(9) 0.513(5) 0.074(11) Uani 1 1 d U . .
H61 H -0.3422 0.5034 0.4802 0.088 Uiso 1 1 d R . .
C62 C -0.104(11) 1.028(10) 0.805(5) 0.073(9) Uani 1 1 d U . .
H62 H -0.1613 0.9737 0.7882 0.088 Uiso 1 1 d R . .
C63 C -0.020(11) 0.717(9) 0.961(5) 0.074(10) Uani 1 1 d U . .
H63 H -0.0514 0.7557 0.9666 0.089 Uiso 1 1 d R . .
C64 C -0.049(12) 1.177(10) 0.841(5) 0.080(11) Uani 1 1 d U . .
C65 C 0.054(11) 0.392(9) 0.773(6) 0.077(11) Uani 1 1 d U . .
H65 H 0.0782 0.3967 0.8072 0.093 Uiso 1 1 d R . .
C66 C -0.367(11) 0.860(10) 0.826(5) 0.076(11) Uani 1 1 d U . .
H66 H -0.3957 0.8838 0.8475 0.092 Uiso 1 1 d R . .
C67 C -0.370(12) 0.597(9) 0.521(5) 0.076(11) Uani 1 1 d U . .
H67 H -0.4203 0.6014 0.4948 0.091 Uiso 1 1 d R . .
C68 C 0.057(12) 1.187(10) 0.850(5) 0.077(11) Uani 1 1 d U . .
H68 H 0.1142 1.2418 0.8649 0.092 Uiso 1 1 d R . .
C69 C 0.597(12) 0.988(11) 1.171(5) 0.084(15) Uani 1 1 d U . .
H69A H 0.6280 1.0465 1.1637 0.100 Uiso 1 1 d R . .
H69B H 0.6525 0.9655 1.1752 0.100 Uiso 1 1 d R . .
C70 C -0.130(12) 1.096(10) 0.820(5) 0.077(11) Uani 1 1 d U . .
H70 H -0.2023 1.0867 0.8162 0.092 Uiso 1 1 d R . .
C71 C 0.419(12) 0.593(10) 0.667(5) 0.079(11) Uani 1 1 d U . .
H71 H 0.4775 0.6173 0.6538 0.095 Uiso 1 1 d R . .
C72 C -0.412(11) 0.844(9) 0.775(5) 0.074(12) Uani 1 1 d U . .
H72 H -0.4728 0.8562 0.7631 0.089 Uiso 1 1 d R . .
C73 C -0.170(13) 0.814(11) 0.394(6) 0.088(14) Uani 1 1 d U . .
H73A H -0.2311 0.8166 0.4048 0.105 Uiso 1 1 d R . .
H73B H -0.1792 0.7527 0.3893 0.105 Uiso 1 1 d R . .
C74 C 0.263(12) 0.524(9) 0.709(5) 0.076(9) Uani 1 1 d U . .
H74 H 0.2077 0.4989 0.7239 0.091 Uiso 1 1 d R . .
C75 C 0.064(11) 0.623(10) 0.991(5) 0.078(10) Uani 1 1 d U . .
H75 H 0.0882 0.6000 1.0174 0.093 Uiso 1 1 d R . .
C76 C -0.176(14) 0.841(12) 0.346(6) 0.099(16) Uani 1 1 d U . .
H76A H -0.1147 0.8366 0.3352 0.119 Uiso 1 1 d R . .
H76B H -0.1635 0.9022 0.3513 0.119 Uiso 1 1 d R . .
C77 C 0.005(12) 0.313(10) 0.688(6) 0.080(12) Uani 1 1 d U . .
H77 H -0.0010 0.2637 0.6663 0.096 Uiso 1 1 d R . .
C78 C -0.262(12) 0.896(10) 0.932(5) 0.082(13) Uani 1 1 d U . .
H78 H -0.3421 0.8699 0.9231 0.099 Uiso 1 1 d R . .
C79 C 0.388(12) 0.507(10) 0.671(6) 0.083(12) Uani 1 1 d U . .
C80 C 0.047(12) 0.325(10) 0.738(5) 0.079(12) Uani 1 1 d U . .
H80 H 0.0728 0.2845 0.7497 0.094 Uiso 1 1 d R . .
C81 C 0.314(12) 0.475(10) 0.696(5) 0.079(11) Uani 1 1 d U . .
H81 H 0.2940 0.4176 0.7012 0.095 Uiso 1 1 d R . .
C82 C -0.431(12) 0.743(11) 0.544(6) 0.084(13) Uani 1 1 d U . .
H82 H -0.4809 0.6927 0.5162 0.100 Uiso 1 1 d R . .
C83 C -0.280(15) 0.786(12) 0.302(6) 0.106(17) Uani 1 1 d U . .
H83A H -0.2934 0.7247 0.2974 0.127 Uiso 1 1 d R . .
H83B H -0.3406 0.7920 0.3124 0.127 Uiso 1 1 d R . .
C84 C 0.550(15) 0.404(11) 0.622(7) 0.101(16) Uani 1 1 d DU . .
H84A H 0.4850 0.3545 0.6004 0.121 Uiso 1 1 d R . .
H84B H 0.5998 0.4227 0.6016 0.121 Uiso 1 1 d R . .
C85 C -0.033(13) 0.341(9) 0.580(6) 0.088(13) Uani 1 1 d DU . .
H85 H 0.0195 0.3157 0.5920 0.106 Uiso 1 1 d R . .
C86 C -0.166(13) 1.254(11) 0.851(6) 0.090(14) Uani 1 1 d U . .
H86A H -0.2050 1.2202 0.8723 0.108 Uiso 1 1 d R . .
H86B H -0.2077 1.2262 0.8164 0.108 Uiso 1 1 d R . .
C87 C -0.162(13) 1.344(12) 0.857(7) 0.101(16) Uani 1 1 d DU . .
H87A H -0.1404 1.3622 0.8933 0.121 Uiso 1 1 d R . .
H87B H -0.0998 1.3805 0.8466 0.121 Uiso 1 1 d R . .
C88 C -0.223(12) 0.993(10) 0.934(6) 0.086(14) Uani 1 1 d U . .
H88A H -0.2473 1.0019 0.9006 0.103 Uiso 1 1 d R . .
H88B H -0.2535 1.0182 0.9562 0.103 Uiso 1 1 d R . .
C89 C -0.223(13) 0.870(10) 0.980(6) 0.087(15) Uani 1 1 d U . .
H89A H -0.2297 0.9057 1.0077 0.104 Uiso 1 1 d R . .
H89B H -0.1462 0.8820 0.9859 0.104 Uiso 1 1 d R . .
C90 C -0.512(12) 0.770(11) 0.561(6) 0.088(15) Uani 1 1 d U . .
H90A H -0.4854 0.7899 0.5978 0.106 Uiso 1 1 d R . .
H90B H -0.5124 0.8201 0.5476 0.106 Uiso 1 1 d R . .
C91 C 0.564(13) 0.996(11) 1.221(5) 0.090(16) Uani 1 1 d U . .
H91A H 0.4978 1.0065 1.2149 0.108 Uiso 1 1 d R . .
H91B H 0.5481 0.9411 1.2323 0.108 Uiso 1 1 d R . .
C92 C 0.651(13) 1.067(11) 1.260(6) 0.093(17) Uani 1 1 d U . .
H92A H 0.7172 1.0565 1.2638 0.112 Uiso 1 1 d R . .
H92B H 0.6646 1.1208 1.2478 0.112 Uiso 1 1 d R . .
C93 C 0.288(12) 0.597(11) 0.994(6) 0.089(14) Uani 1 1 d U . .
H93A H 0.3219 0.5779 1.0222 0.107 Uiso 1 1 d R . .
H93B H 0.2740 0.6458 1.0070 0.107 Uiso 1 1 d R . .
C94 C 0.640(14) 1.082(11) 1.312(6) 0.098(19) Uani 1 1 d U . .
H94A H 0.6979 1.1384 1.3320 0.117 Uiso 1 1 d R . .
H94B H 0.5712 1.0872 1.3080 0.117 Uiso 1 1 d R . .
C95 C 0.643(14) 1.014(12) 1.339(5) 0.099(18) Uani 1 1 d DU . .
H95A H 0.7086 1.0043 1.3408 0.118 Uiso 1 1 d R . .
H95B H 0.5802 0.9587 1.3214 0.118 Uiso 1 1 d R . .
C96 C 0.520(13) 0.483(10) 0.635(6) 0.093(14) Uani 1 1 d DU . .
H96A H 0.5798 0.5331 0.6585 0.112 Uiso 1 1 d R . .
H96B H 0.4950 0.5015 0.6041 0.112 Uiso 1 1 d R . .
C97 C 0.625(14) 1.039(11) 1.392(5) 0.10(2) Uani 1 1 d DU . .
H97A H 0.5582 1.0474 1.3899 0.123 Uiso 1 1 d R . .
H97B H 0.6868 1.0941 1.4091 0.123 Uiso 1 1 d R . .
C98 C -0.110(11) 0.285(8) 0.537(6) 0.093(15) Uani 1 1 d DU . .
H98A H -0.0790 0.2698 0.5111 0.112 Uiso 1 1 d R . .
H98B H -0.1549 0.3145 0.5236 0.112 Uiso 1 1 d R . .
C99 C 0.628(15) 0.970(12) 1.424(6) 0.12(3) Uani 1 1 d DU . .
H99A H 0.6219 0.9856 1.4571 0.179 Uiso 1 1 d R . .
H99B H 0.6956 0.9636 1.4274 0.179 Uiso 1 1 d R . .
H99C H 0.5676 0.9148 1.4063 0.179 Uiso 1 1 d R . .
C100 C -0.307(14) 0.872(11) 0.549(6) 0.10(2) Uani 1 1 d U . .
H10A H -0.2476 0.9077 0.5372 0.150 Uiso 1 1 d R . .
H10B H -0.2778 0.8581 0.5797 0.150 Uiso 1 1 d R . .
H10C H -0.3496 0.9043 0.5543 0.150 Uiso 1 1 d R . .
C101 C 0.686(17) 0.179(14) 0.666(8) 0.12(2) Uani 1 1 d U . .
H10P H 0.6250 0.1435 0.6371 0.148 Uiso 1 1 d R . .
H10Q H 0.7480 0.2065 0.6536 0.148 Uiso 1 1 d R . .
C102 C 0.130(13) 0.439(12) 0.558(7) 0.10(3) Uani 1 1 d DU . .
H10D H 0.1479 0.4890 0.5426 0.157 Uiso 1 1 d R . .
H10E H 0.1098 0.3865 0.5330 0.157 Uiso 1 1 d R . .
H10F H 0.1917 0.4463 0.5849 0.157 Uiso 1 1 d R . .
C103 C -0.375(13) 0.790(11) 0.517(6) 0.095(14) Uani 1 1 d U . .
H10G H -0.4218 0.8004 0.4888 0.114 Uiso 1 1 d R . .
H10H H -0.3316 0.7636 0.5043 0.114 Uiso 1 1 d R . .
C104 C -0.109(13) 1.035(12) 0.950(6) 0.10(2) Uani 1 1 d U . .
H10R H -0.0840 1.0968 0.9507 0.144 Uiso 1 1 d R . .
H10T H -0.0794 1.0090 0.9280 0.144 Uiso 1 1 d R . .
H10X H -0.0856 1.0263 0.9833 0.144 Uiso 1 1 d R . .
C105 C -0.260(15) 1.449(11) 0.841(7) 0.119(19) Uani 1 1 d DU . .
H10J H -0.2142 1.4835 0.8739 0.143 Uiso 1 1 d R . .
H10K H -0.2144 1.4704 0.8189 0.143 Uiso 1 1 d R . .
C106 C 0.714(17) 0.120(14) 0.695(8) 0.13(2) Uani 1 1 d U . .
H10Y H 0.6580 0.0986 0.7120 0.152 Uiso 1 1 d R . .
H10Z H 0.7819 0.1550 0.7216 0.152 Uiso 1 1 d R . .
C107 C -0.286(14) 0.779(11) 0.977(6) 0.10(3) Uani 1 1 d U . .
H10W H -0.2568 0.7662 1.0080 0.149 Uiso 1 1 d R . .
H20K H -0.2786 0.7432 0.9495 0.149 Uiso 1 1 d R . .
H20L H -0.3615 0.7670 0.9717 0.149 Uiso 1 1 d R . .
C108 C 0.727(17) 0.046(13) 0.674(8) 0.13(3) Uani 1 1 d U . .
H10M H 0.7396 0.0150 0.7001 0.194 Uiso 1 1 d R . .
H10N H 0.7878 0.0644 0.6607 0.194 Uiso 1 1 d R . .
H10O H 0.6612 0.0086 0.6479 0.194 Uiso 1 1 d R . .
C109 C 0.032(10) 0.439(8) 0.574(6) 0.088(13) Uani 1 1 d DU . .
H20G H -0.0190 0.4548 0.5516 0.106 Uiso 1 1 d R . .
H20H H 0.0583 0.4784 0.6069 0.106 Uiso 1 1 d R . .
C110 C 0.668(17) 0.249(13) 0.686(7) 0.12(2) Uani 1 1 d DU . .
H11A H 0.7315 0.2925 0.7127 0.146 Uiso 1 1 d R . .
H11B H 0.6087 0.2269 0.7010 0.146 Uiso 1 1 d R . .
C111 C -0.198(14) 0.201(11) 0.543(7) 0.12(3) Uani 1 1 d DU . .
H11C H -0.2579 0.1638 0.5138 0.176 Uiso 1 1 d R . .
H11D H -0.2266 0.2165 0.5691 0.176 Uiso 1 1 d R . .
H11E H -0.1540 0.1705 0.5544 0.176 Uiso 1 1 d R . .
C112 C 0.594(15) 0.369(12) 0.659(7) 0.109(18) Uani 1 1 d DU . .
H21C H 0.5433 0.3460 0.6781 0.131 Uiso 1 1 d R . .
H21D H 0.6582 0.4178 0.6813 0.131 Uiso 1 1 d R . .
C113 C -0.282(15) 0.814(12) 0.254(7) 0.111(18) Uani 1 1 d U . .
H21E H -0.2205 0.8107 0.2435 0.134 Uiso 1 1 d R . .
H21F H -0.2733 0.8746 0.2574 0.134 Uiso 1 1 d R . .
C114 C -0.618(14) 0.703(12) 0.551(7) 0.11(3) Uani 1 1 d U . .
H11G H -0.6590 0.7293 0.5650 0.158 Uiso 1 1 d R . .
H11H H -0.6211 0.6521 0.5646 0.158 Uiso 1 1 d R . .
H11I H -0.6492 0.6850 0.5150 0.158 Uiso 1 1 d R . .
C115 C -0.248(13) 1.361(11) 0.843(7) 0.109(18) Uani 1 1 d DU . .
H21G H -0.3014 1.3310 0.8591 0.131 Uiso 1 1 d R . .
H21H H -0.2784 1.3282 0.8078 0.131 Uiso 1 1 d R . .
C116 C 0.630(16) 0.295(12) 0.645(7) 0.115(19) Uani 1 1 d DU . .
H21I H 0.6911 0.3208 0.6318 0.139 Uiso 1 1 d R . .
H11J H 0.5696 0.2510 0.6174 0.139 Uiso 1 1 d R . .
C118 C -0.406(17) 0.711(15) 0.082(8) 0.14(3) Uani 1 1 d U . .
H11N H -0.4441 0.6592 0.0558 0.207 Uiso 1 1 d R . .
H11O H -0.3286 0.7339 0.0856 0.207 Uiso 1 1 d R . .
H11P H -0.4323 0.7549 0.0747 0.207 Uiso 1 1 d R . .
C119 C -0.379(15) 1.549(14) 0.801(7) 0.14(2) Uani 1 1 d DU . .
H21K H -0.3198 1.6073 0.8120 0.168 Uiso 1 1 d R . .
H21L H -0.3963 1.5344 0.7650 0.168 Uiso 1 1 d R . .
C120 C -0.378(15) 0.759(12) 0.216(5) 0.113(18) Uani 1 1 d DU . .
H12A H -0.4224 0.7104 0.2283 0.135 Uiso 1 1 d R . .
H12B H -0.4185 0.7936 0.2069 0.135 Uiso 1 1 d R . .
C121 C -0.430(16) 0.688(13) 0.124(5) 0.12(2) Uani 1 1 d DU . .
H12C H -0.4362 0.6278 0.1200 0.141 Uiso 1 1 d R . .
H12D H -0.5037 0.6830 0.1204 0.141 Uiso 1 1 d R . .
C122 C 0.373(12) 0.625(11) 0.968(6) 0.10(2) Uani 1 1 d DU . .
H12E H 0.4397 0.6724 0.9892 0.150 Uiso 1 1 d R . .
H12F H 0.3406 0.6448 0.9407 0.150 Uiso 1 1 d R . .
H12G H 0.3884 0.5768 0.9558 0.150 Uiso 1 1 d R . .
C123 C -0.356(15) 0.732(13) 0.176(6) 0.116(19) Uani 1 1 d DU . .
H32E H -0.3363 0.6852 0.1863 0.139 Uiso 1 1 d R . .
H32F H -0.2871 0.7781 0.1762 0.139 Uiso 1 1 d R . .
C124 C -0.343(17) 1.490(16) 0.830(8) 0.18(2) Uani 1 1 d DU . .
H12H H -0.3341 1.5089 0.8657 0.215 Uiso 1 1 d R . .
H12I H -0.4103 1.4366 0.8196 0.215 Uiso 1 1 d R . .
C125 C 0.198(11) 0.527(9) 0.974(6) 0.088(13) Uani 1 1 d DU . .
H125 H 0.1631 0.5068 0.9997 0.105 Uiso 1 1 d R . .
C126 C -0.45(5) 1.58(5) 0.816(15) 1.18(2) Uani 1 1 d DU . .
H32I H -0.5157 1.5562 0.7862 1.420 Uiso 1 1 d R . .
H12J H -0.4352 1.6475 0.8225 1.420 Uiso 1 1 d R . .
C127 C 0.196(13) 0.444(10) 0.946(6) 0.092(13) Uani 1 1 d DU . .
H12K H 0.1235 0.3976 0.9310 0.110 Uiso 1 1 d R . .
H12L H 0.2331 0.4574 0.9208 0.110 Uiso 1 1 d R . .
C128 C 0.271(14) 0.420(11) 0.984(6) 0.11(2) Uani 1 1 d DU . .
H12M H 0.2809 0.3696 0.9698 0.163 Uiso 1 1 d R . .
H12N H 0.2325 0.4062 1.0082 0.163 Uiso 1 1 d R . .
H12O H 0.3417 0.4682 0.9993 0.163 Uiso 1 1 d R . .
O1 O -0.231(7) 0.850(7) 0.895(3) 0.09(3) Uani 1 1 d . . .
O2 O -0.396(9) 0.699(8) 0.580(3) 0.09(3) Uani 1 1 d . . .
O3 O -0.078(10) 0.364(8) 0.617(4) 0.10(4) Uani 1 1 d . . .
O4 O 0.116(11) 0.536(8) 0.936(4) 0.11(4) Uani 1 1 d . . .
Ho1 Ho 0.0236(3) 0.7357(3) 0.75632(16) 0.042(2) Uani 1 1 d . . .
N1 N -0.144(6) 0.745(5) 0.771(3) 0.05(2) Uani 1 1 d . . .
N2 N -0.252(6) 0.730(6) 0.686(3) 0.05(2) Uani 1 1 d . . .
N3 N -0.142(6) 0.648(5) 0.683(3) 0.043(19) Uani 1 1 d . . .
N4 N -0.101(7) 0.530(5) 0.652(3) 0.05(2) Uani 1 1 d . . .
N5 N -0.018(7) 0.574(5) 0.742(3) 0.044(19) Uani 1 1 d . . .
N6 N 0.049(8) 0.558(7) 0.827(3) 0.06(2) Uani 1 1 d . . .
N7 N -0.017(7) 0.674(6) 0.830(3) 0.046(19) Uani 1 1 d . . .
N8 N -0.101(7) 0.762(6) 0.861(3) 0.05(2) Uani 1 1 d . . .
N9 N 0.020(6) 0.860(5) 0.720(3) 0.038(17) Uani 1 1 d . . .
N10 N 0.104(6) 0.734(5) 0.688(3) 0.041(18) Uani 1 1 d . . .
N11 N 0.201(6) 0.737(5) 0.794(3) 0.041(18) Uani 1 1 d . . .
N12 N 0.116(6) 0.864(5) 0.826(3) 0.037(17) Uani 1 1 d . . .
N13 N 0.434(19) 0.447(16) 0.654(10) 0.18(8) Uani 1 1 d DU . .
N14 N -0.071(12) 0.864(8) 0.432(4) 0.09(4) Uani 1 1 d D . .
N15 N -0.064(16) 1.253(10) 0.860(7) 0.12(5) Uani 1 1 d D . .
N16 N 0.533(9) 0.916(9) 1.082(4) 0.08(3) Uani 1 1 d D . .
H13A H 0.39(8) 0.39(3) 0.65(4) 0.097 Uiso 1 1 d D . .
H14B H -0.06(12) 0.92(3) 0.44(6) 0.097 Uiso 1 1 d D . .
H15B H -0.06(13) 1.28(10) 0.83(4) 0.097 Uiso 1 1 d D . .
H16A H 0.60(4) 0.95(8) 1.09(6) 0.097 Uiso 1 1 d D . .
C117 C -0.465(17) 1.565(19) 0.870(7) 0.17(3) Uani 1 1 d DU . .
H11F H -0.4984 1.5027 0.8669 0.259 Uiso 1 1 calc R . .
H11K H -0.5095 1.5915 0.8804 0.259 Uiso 1 1 calc R . .
H11L H -0.3935 1.5897 0.8938 0.259 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ho Ho -0.2175 4.6783 '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'
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
N4 C1 N3 128(10) . . ?
N4 C1 C41 121(10) . . ?
N3 C1 C41 111(10) . . ?
N10 C2 C11 126(10) . . ?
N10 C2 C36 109(10) . . ?
C11 C2 C36 125(10) . . ?
N9 C3 C11 126(10) . . ?
N9 C3 C31 108(10) . . ?
C11 C3 C31 126(10) . . ?
N8 C4 N7 128(10) . . ?
N8 C4 C39 122(10) . . ?
N7 C4 C39 110(10) . . ?
N12 C5 C22 109(10) . . ?
N12 C5 C21 127(10) . . ?
C22 C5 C21 124(10) . . ?
N9 C6 C45 111(10) . . ?
N9 C6 C30 126(10) . . ?
C45 C6 C30 123(10) . . ?
N12 C7 C35 110(10) . . ?
N12 C7 C30 127(10) . . ?
C35 C7 C30 123(10) . . ?
N11 C8 C32 128(10) . . ?
N11 C8 C33 110(10) . . ?
C32 C8 C33 122(10) . . ?
N5 C9 N6 130(10) . . ?
N5 C9 C51 111(10) . . ?
N6 C9 C51 119(10) . . ?
C12 C10 C23 123(10) . . ?
C12 C10 H10 118.7 . . ?
C23 C10 H10 118.7 . . ?
C3 C11 C2 125(10) . . ?
C3 C11 C14 118(10) . . ?
C2 C11 C14 116(10) . . ?
C10 C12 C43 116(10) . . ?
C10 C12 C21 122(10) . . ?
C43 C12 C21 122(10) . . ?
N4 C13 N5 127(10) . . ?
N4 C13 C49 122(10) . . ?
N5 C13 C49 111(10) . . ?
C28 C14 C48 115(10) . . ?
C28 C14 C11 121(10) . . ?
C48 C14 C11 124(10) . . ?
N2 C15 N1 127(10) . . ?
N2 C15 C38 121(10) . . ?
N1 C15 C38 111(10) . . ?
C66 C16 O1 128(10) . . ?
C66 C16 C47 118(10) . . ?
O1 C16 C47 114(10) . . ?
N2 C17 N3 126(10) . . ?
N2 C17 C34 122(10) . . ?
N3 C17 C34 111(10) . . ?
N8 C18 N1 126(10) . . ?
N8 C18 C47 123(10) . . ?
N1 C18 C47 111(10) . . ?
C54 C19 C62 116(10) . . ?
C54 C19 C30 122(10) . . ?
C62 C19 C30 122(10) . . ?
N6 C20 N7 127(10) . . ?
N6 C20 C46 122(10) . . ?
N7 C20 C46 111(10) . . ?
C24 C21 C5 124(10) . . ?
C24 C21 C12 118(10) . . ?
C5 C21 C12 118(10) . . ?
C35 C22 C5 107(10) . . ?
C35 C22 H22 127.0 . . ?
C5 C22 H22 125.8 . . ?
C25 C23 C10 120(10) . . ?
C25 C23 H23 120.3 . . ?
C10 C23 H23 119.5 . . ?
N11 C24 C21 128(10) . . ?
N11 C24 C44 107(10) . . ?
C21 C24 C44 125(10) . . ?
C23 C25 C52 119(10) . . ?
C23 C25 N16 119(10) . . ?
C52 C25 N16 121(10) . . ?
N10 C26 C32 128(10) . . ?
N10 C26 C27 108(10) . . ?
C32 C26 C27 124(10) . . ?
C36 C27 C26 108(10) . . ?
C36 C27 H27 126.0 . . ?
C26 C27 H27 125.6 . . ?
C14 C28 C53 122(10) . . ?
C14 C28 H28 118.9 . . ?
C53 C28 H28 119.3 . . ?
C74 C29 C58 115(10) . . ?
C74 C29 C32 123(10) . . ?
C58 C29 C32 122(10) . . ?
C7 C30 C6 123(10) . . ?
C7 C30 C19 117(10) . . ?
C6 C30 C19 119(10) . . ?
C45 C31 C3 108(10) . . ?
C45 C31 H31 127.1 . . ?
C3 C31 H31 125.2 . . ?
C8 C32 C26 123(10) . . ?
C8 C32 C29 118(10) . . ?
C26 C32 C29 119(10) . . ?
C44 C33 C8 107(10) . . ?
C44 C33 H33 125.8 . . ?
C8 C33 H33 127.4 . . ?
C59 C34 C41 122(10) . . ?
C59 C34 C17 134(10) . . ?
C41 C34 C17 104(10) . . ?
C22 C35 C7 107(10) . . ?
C22 C35 H35 125.7 . . ?
C7 C35 H35 127.3 . . ?
C27 C36 C2 108(10) . . ?
C27 C36 H36 126.3 . . ?
C2 C36 H36 125.9 . . ?
C40 C37 C53 116(10) . . ?
C40 C37 N14 124(10) . . ?
C53 C37 N14 120(10) . . ?
C57 C38 C47 121(10) . . ?
C57 C38 C15 132(10) . . ?
C47 C38 C15 106(10) . . ?
C46 C39 C63 122(10) . . ?
C46 C39 C4 107(10) . . ?
C63 C39 C4 131(10) . . ?
C48 C40 C37 123(10) . . ?
C48 C40 H40 118.5 . . ?
C37 C40 H40 118.4 . . ?
C34 C41 C50 122(10) . . ?
C34 C41 C1 108(10) . . ?
C50 C41 C1 131(10) . . ?
O3 C42 C49 118(10) . . ?
O3 C42 C77 126(10) . . ?
C49 C42 C77 115(10) . . ?
C12 C43 C52 121(10) . . ?
C12 C43 H43 120.2 . . ?
C52 C43 H43 119.0 . . ?
C33 C44 C24 109(10) . . ?
C33 C44 H44 126.5 . . ?
C24 C44 H44 124.9 . . ?
C31 C45 C6 108(10) . . ?
C31 C45 H45 125.5 . . ?
C6 C45 H45 126.8 . . ?
C39 C46 C56 120(10) . . ?
C39 C46 C20 105(10) . . ?
C56 C46 C20 135(10) . . ?
C38 C47 C16 119(10) . . ?
C38 C47 C18 106(10) . . ?
C16 C47 C18 135(10) . . ?
C40 C48 C14 122(10) . . ?
C40 C48 H48 119.7 . . ?
C14 C48 H48 117.8 . . ?
C42 C49 C51 122(10) . . ?
C42 C49 C13 135(10) . . ?
C51 C49 C13 104(10) . . ?
C61 C50 C41 117(10) . . ?
C61 C50 H50 121.6 . . ?
C41 C50 H50 121.8 . . ?
C49 C51 C65 120(10) . . ?
C49 C51 C9 107(10) . . ?
C65 C51 C9 133(10) . . ?
C25 C52 C43 120(10) . . ?
C25 C52 H52 120.2 . . ?
C43 C52 H52 119.4 . . ?
C37 C53 C28 121(10) . . ?
C37 C53 H53 119.2 . . ?
C28 C53 H53 119.6 . . ?
C19 C54 C68 122(10) . . ?
C19 C54 H54 119.1 . . ?
C68 C54 H54 119.4 . . ?
N16 C55 C69 111(10) . . ?
N16 C55 H55A 109.6 . . ?
C69 C55 H55A 111.0 . . ?
N16 C55 H55B 109.6 . . ?
C69 C55 H55B 108.0 . . ?
H55A C55 H55B 108.0 . . ?
O4 C56 C75 125(10) . . ?
O4 C56 C46 119(10) . . ?
C75 C56 C46 115(10) . . ?
C72 C57 C38 117(10) . . ?
C72 C57 H57 122.6 . . ?
C38 C57 H57 120.8 . . ?
C71 C58 C29 119(10) . . ?
C71 C58 H58 121.1 . . ?
C29 C58 H58 120.1 . . ?
C34 C59 C67 118(10) . . ?
C34 C59 O2 119(10) . . ?
C67 C59 O2 123(10) . . ?
C75 C60 C63 123(10) . . ?
C75 C60 H60 119.0 . . ?
C63 C60 H60 118.2 . . ?
C50 C61 C67 121(10) . . ?
C50 C61 H61 119.3 . . ?
C67 C61 H61 119.3 . . ?
C19 C62 C70 124(10) . . ?
C19 C62 H62 118.1 . . ?
C70 C62 H62 118.0 . . ?
C60 C63 C39 115(10) . . ?
C60 C63 H63 123.3 . . ?
C39 C63 H63 121.3 . . ?
C70 C64 C68 118(10) . . ?
C70 C64 N15 125(10) . . ?
C68 C64 N15 117(10) . . ?
C80 C65 C51 116(10) . . ?
C80 C65 H65 122.6 . . ?
C51 C65 H65 121.3 . . ?
C16 C66 C72 121(10) . . ?
C16 C66 H66 118.6 . . ?
C72 C66 H66 120.0 . . ?
C59 C67 C61 121(10) . . ?
C59 C67 H67 119.7 . . ?
C61 C67 H67 119.3 . . ?
C64 C68 C54 121(10) . . ?
C64 C68 H68 119.7 . . ?
C54 C68 H68 119.3 . . ?
C55 C69 C91 113(10) . . ?
C55 C69 H69A 110.4 . . ?
C91 C69 H69A 109.5 . . ?
C55 C69 H69B 107.4 . . ?
C91 C69 H69B 109.1 . . ?
H69A C69 H69B 107.7 . . ?
C64 C70 C62 120(10) . . ?
C64 C70 H70 119.9 . . ?
C62 C70 H70 120.5 . . ?
C79 C71 C58 123(10) . . ?
C79 C71 H71 118.5 . . ?
C58 C71 H71 118.8 . . ?
C66 C72 C57 123(10) . . ?
C66 C72 H72 118.2 . . ?
C57 C72 H72 118.4 . . ?
N14 C73 C76 113(10) . . ?
N14 C73 H73A 110.7 . . ?
C76 C73 H73A 107.5 . . ?
N14 C73 H73B 108.1 . . ?
C76 C73 H73B 108.9 . . ?
H73A C73 H73B 108.0 . . ?
C81 C74 C29 126(10) . . ?
C81 C74 H74 116.8 . . ?
C29 C74 H74 117.2 . . ?
C60 C75 C56 124(10) . . ?
C60 C75 H75 118.6 . . ?
C56 C75 H75 117.4 . . ?
C73 C76 C83 117(10) . . ?
C73 C76 H76A 106.8 . . ?
C83 C76 H76A 107.4 . . ?
C73 C76 H76B 108.1 . . ?
C83 C76 H76B 109.6 . . ?
H76A C76 H76B 107.6 . . ?
C80 C77 C42 122(10) . . ?
C80 C77 H77 120.2 . . ?
C42 C77 H77 117.7 . . ?
O1 C78 C88 113(10) . . ?
O1 C78 C89 104(10) . . ?
C88 C78 C89 117(10) . . ?
O1 C78 H78 107.5 . . ?
C88 C78 H78 108.2 . . ?
C89 C78 H78 106.4 . . ?
C81 C79 C71 119(10) . . ?
C81 C79 N13 116(10) . . ?
C71 C79 N13 125(10) . . ?
C77 C80 C65 124(10) . . ?
C77 C80 H80 117.5 . . ?
C65 C80 H80 118.4 . . ?
C79 C81 C74 118(10) . . ?
C79 C81 H81 121.4 . . ?
C74 C81 H81 120.4 . . ?
C103 C82 O2 129(10) . . ?
C103 C82 C90 118(10) . . ?
O2 C82 C90 106(10) . . ?
C103 C82 H82 96.4 . . ?
O2 C82 H82 101.0 . . ?
C90 C82 H82 99.9 . . ?
C113 C83 C76 116(10) . . ?
C113 C83 H83A 109.8 . . ?
C76 C83 H83A 109.0 . . ?
C113 C83 H83B 108.0 . . ?
C76 C83 H83B 106.8 . . ?
H83A C83 H83B 107.3 . . ?
C112 C84 C96 122(10) . . ?
C112 C84 H84A 104.3 . . ?
C96 C84 H84A 108.6 . . ?
C112 C84 H84B 109.0 . . ?
C96 C84 H84B 105.3 . . ?
H84A C84 H84B 106.6 . . ?
C98 C85 O3 113(10) . . ?
C98 C85 C109 115(10) . . ?
O3 C85 C109 97(10) . . ?
C98 C85 H85 108.7 . . ?
O3 C85 H85 112.8 . . ?
C109 C85 H85 109.7 . . ?
N15 C86 C87 113(10) . . ?
N15 C86 H86A 109.0 . . ?
C87 C86 H86A 113.4 . . ?
N15 C86 H86B 108.3 . . ?
C87 C86 H86B 104.6 . . ?
H86A C86 H86B 108.0 . . ?
C87 C86 H15B 96(10) . . ?
C115 C87 H87A 102.7 . . ?
C86 C87 H87A 100.6 . . ?
C115 C87 H87B 113.3 . . ?
C86 C87 H87B 108.3 . . ?
H87A C87 H87B 106.2 . . ?
C104 C88 C78 112(10) . . ?
C104 C88 H88A 107.1 . . ?
C78 C88 H88A 109.7 . . ?
C104 C88 H88B 110.5 . . ?
C78 C88 H88B 109.6 . . ?
H88A C88 H88B 108.3 . . ?
C107 C89 C78 110(10) . . ?
C107 C89 H89A 110.7 . . ?
C78 C89 H89A 108.4 . . ?
C107 C89 H89B 110.8 . . ?
C78 C89 H89B 108.4 . . ?
H89A C89 H89B 108.0 . . ?
C114 C90 C82 116(10) . . ?
C114 C90 H90A 105.9 . . ?
C82 C90 H90A 108.5 . . ?
C114 C90 H90B 112.3 . . ?
C82 C90 H90B 107.0 . . ?
H90A C90 H90B 106.8 . . ?
C92 C91 C69 110(10) . . ?
C92 C91 H91A 110.0 . . ?
C69 C91 H91A 109.6 . . ?
C92 C91 H91B 109.4 . . ?
C69 C91 H91B 109.6 . . ?
H91A C91 H91B 107.8 . . ?
C91 C92 C94 120(10) . . ?
C91 C92 H92A 108.6 . . ?
C94 C92 H92A 105.1 . . ?
C91 C92 H92B 108.0 . . ?
C94 C92 H92B 108.0 . . ?
H92A C92 H92B 107.1 . . ?
C125 C93 C122 122(10) . . ?
C125 C93 H93A 100.8 . . ?
C122 C93 H93A 102.9 . . ?
C125 C93 H93B 110.8 . . ?
C122 C93 H93B 111.1 . . ?
H93A C93 H93B 107.8 . . ?
C95 C94 C92 114(10) . . ?
C95 C94 H94A 109.4 . . ?
C92 C94 H94A 109.8 . . ?
C95 C94 H94B 110.2 . . ?
C92 C94 H94B 105.6 . . ?
H94A C94 H94B 107.3 . . ?
C94 C95 C97 107(10) . . ?
C94 C95 H95A 111.3 . . ?
C97 C95 H95A 115.0 . . ?
C94 C95 H95B 110.0 . . ?
C97 C95 H95B 105.4 . . ?
H95A C95 H95B 107.8 . . ?
N13 C96 C84 103(10) . . ?
N13 C96 H96A 111.5 . . ?
C84 C96 H96A 113.1 . . ?
N13 C96 H96B 109.7 . . ?
C84 C96 H96B 110.7 . . ?
H96A C96 H96B 109.1 . . ?
C99 C97 C95 112(10) . . ?
C99 C97 H97A 108.4 . . ?
C95 C97 H97A 115.5 . . ?
C99 C97 H97B 107.0 . . ?
C95 C97 H97B 105.8 . . ?
H97A C97 H97B 108.1 . . ?
C85 C98 C111 118(10) . . ?
C85 C98 H98A 113.2 . . ?
C111 C98 H98A 109.9 . . ?
C85 C98 H98B 106.5 . . ?
C111 C98 H98B 100.0 . . ?
H98A C98 H98B 108.4 . . ?
C97 C99 H99A 113.0 . . ?
C97 C99 H99B 108.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 106.9 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C103 C100 H10A 114.8 . . ?
C103 C100 H10B 103.8 . . ?
H10A C100 H10B 109.5 . . ?
C103 C100 H10C 109.6 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C110 C101 C106 124(10) . . ?
C110 C101 H10P 108.7 . . ?
C106 C101 H10P 107.5 . . ?
C110 C101 H10Q 103.7 . . ?
C106 C101 H10Q 105.4 . . ?
H10P C101 H10Q 105.6 . . ?
C109 C102 H10D 102.1 . . ?
C109 C102 H10E 111.6 . . ?
H10D C102 H10E 109.5 . . ?
C109 C102 H10F 114.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C82 C103 C100 106(10) . . ?
C82 C103 H10G 112.8 . . ?
C100 C103 H10G 106.7 . . ?
C82 C103 H10H 112.0 . . ?
C100 C103 H10H 109.9 . . ?
H10G C103 H10H 109.2 . . ?
C88 C104 H10R 111.7 . . ?
C88 C104 H10T 110.0 . . ?
H10R C104 H10T 109.5 . . ?
C88 C104 H10X 106.7 . . ?
H10R C104 H10X 109.5 . . ?
H10T C104 H10X 109.5 . . ?
C124 C105 C115 144(10) . . ?
C124 C105 H10J 100.3 . . ?
C115 C105 H10J 100.8 . . ?
C124 C105 H10K 104.0 . . ?
C115 C105 H10K 98.6 . . ?
H10J C105 H10K 103.8 . . ?
C108 C106 C101 124(10) . . ?
C108 C106 H10Y 105.7 . . ?
C101 C106 H10Y 106.7 . . ?
C108 C106 H10Z 104.9 . . ?
C101 C106 H10Z 108.0 . . ?
H10Y C106 H10Z 105.9 . . ?
C89 C107 H10W 106.6 . . ?
C89 C107 H20K 110.9 . . ?
H10W C107 H20K 109.5 . . ?
C89 C107 H20L 111.0 . . ?
H10W C107 H20L 109.5 . . ?
H20K C107 H20L 109.5 . . ?
C106 C108 H10M 109.2 . . ?
C106 C108 H10N 110.0 . . ?
H10M C108 H10N 109.5 . . ?
C106 C108 H10O 109.2 . . ?
H10M C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?
C102 C109 C85 106(10) . . ?
C102 C109 H20G 116.7 . . ?
C85 C109 H20G 107.9 . . ?
C102 C109 H20H 109.1 . . ?
C85 C109 H20H 108.7 . . ?
H20G C109 H20H 108.3 . . ?
C101 C110 C116 112(10) . . ?
C101 C110 H11A 112.5 . . ?
C116 C110 H11A 110.2 . . ?
C101 C110 H11B 108.0 . . ?
C116 C110 H11B 106.2 . . ?
H11A C110 H11B 107.5 . . ?
C98 C111 H11C 119.1 . . ?
C98 C111 H11D 109.0 . . ?
H11C C111 H11D 109.5 . . ?
C98 C111 H11E 99.7 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C84 C112 C116 121(10) . . ?
C84 C112 H21C 110.5 . . ?
C116 C112 H21C 105.2 . . ?
C84 C112 H21D 105.7 . . ?
C116 C112 H21D 107.0 . . ?
H21C C112 H21D 107.2 . . ?
C120 C113 C83 111(10) . . ?
C120 C113 H21E 108.1 . . ?
C83 C113 H21E 108.5 . . ?
C120 C113 H21F 110.9 . . ?
C83 C113 H21F 110.2 . . ?
H21E C113 H21F 107.5 . . ?
C90 C114 H11G 106.0 . . ?
C90 C114 H11H 114.6 . . ?
H11G C114 H11H 109.5 . . ?
C90 C114 H11I 107.8 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C87 C115 C105 132(10) . . ?
C87 C115 H21G 109.5 . . ?
C105 C115 H21G 102.9 . . ?
C87 C115 H21H 100.8 . . ?
C105 C115 H21H 104.4 . . ?
H21G C115 H21H 104.8 . . ?
C112 C116 C110 120(10) . . ?
C112 C116 H21I 106.1 . . ?
C110 C116 H21I 106.0 . . ?
C112 C116 H11J 106.7 . . ?
C110 C116 H11J 110.0 . . ?
H21I C116 H11J 107.4 . . ?
C121 C118 H11N 106.7 . . ?
C121 C118 H11O 113.6 . . ?
H11N C118 H11O 109.5 . . ?
C121 C118 H11P 108.1 . . ?
H11N C118 H11P 109.5 . . ?
H11O C118 H11P 109.5 . . ?
C124 C119 C126 121(10) . . ?
C124 C119 H21K 108.3 . . ?
C126 C119 H21K 89.6 . . ?
C124 C119 H21L 118.3 . . ?
C126 C119 H21L 109.8 . . ?
H21K C119 H21L 105.0 . . ?
C123 C120 C113 111(10) . . ?
C123 C120 H12A 112.8 . . ?
C113 C120 H12A 110.8 . . ?
C123 C120 H12B 107.6 . . ?
C113 C120 H12B 106.6 . . ?
H12A C120 H12B 107.7 . . ?
C118 C121 C123 124(10) . . ?
C118 C121 H12C 103.3 . . ?
C123 C121 H12C 104.2 . . ?
C118 C121 H12D 106.4 . . ?
C123 C121 H12D 112.2 . . ?
H12C C121 H12D 105.0 . . ?
C93 C122 H12E 113.2 . . ?
C93 C122 H12F 103.3 . . ?
H12E C122 H12F 109.5 . . ?
C93 C122 H12G 111.7 . . ?
H12E C122 H12G 109.5 . . ?
H12F C122 H12G 109.5 . . ?
C120 C123 C121 130(10) . . ?
C120 C123 H32E 99.6 . . ?
C121 C123 H32E 101.5 . . ?
C120 C123 H32F 105.6 . . ?
C121 C123 H32F 112.1 . . ?
H32E C123 H32F 104.7 . . ?
C119 C124 C105 145(10) . . ?
C119 C124 H12H 109.3 . . ?
C105 C124 H12H 94.1 . . ?
C119 C124 H12I 100.2 . . ?
C105 C124 H12I 99.3 . . ?
H12H C124 H12I 103.0 . . ?
C93 C125 O4 117(10) . . ?
C93 C125 C127 121(10) . . ?
O4 C125 C127 99(10) . . ?
C93 C125 H125 110.0 . . ?
O4 C125 H125 105.7 . . ?
C127 C125 H125 102.3 . . ?
C117 C126 H32I 120.7 . . ?
C119 C126 H12J 121.6 . . ?
C128 C127 C125 106(10) . . ?
C128 C127 H12K 114.5 . . ?
C125 C127 H12K 114.5 . . ?
C128 C127 H12L 102.8 . . ?
C125 C127 H12L 109.9 . . ?
H12K C127 H12L 108.8 . . ?
C127 C128 H12M 113.5 . . ?
C127 C128 H12N 101.6 . . ?
H12M C128 H12N 109.5 . . ?
C127 C128 H12O 113.0 . . ?
H12M C128 H12O 109.5 . . ?
H12N C128 H12O 109.5 . . ?
C16 O1 C78 117(10) . . ?
C59 O2 C82 120(10) . . ?
C42 O3 C85 122(10) . . ?
C56 O4 C125 121(10) . . ?
N10 Ho1 N12 117(3) . . ?
N10 Ho1 N11 75(2) . . ?
N12 Ho1 N11 75(2) . . ?
N10 Ho1 N9 74(3) . . ?
N12 Ho1 N9 74(3) . . ?
N11 Ho1 N9 118(3) . . ?
N10 Ho1 N1 138(3) . . ?
N12 Ho1 N1 83(2) . . ?
N11 Ho1 N1 147(3) . . ?
N9 Ho1 N1 78(3) . . ?
N10 Ho1 N3 78(3) . . ?
N12 Ho1 N3 147(3) . . ?
N11 Ho1 N3 138(3) . . ?
N9 Ho1 N3 84(3) . . ?
N1 Ho1 N3 68(3) . . ?
N10 Ho1 N7 147(3) . . ?
N12 Ho1 N7 77(3) . . ?
N11 Ho1 N7 82(3) . . ?
N9 Ho1 N7 138(3) . . ?
N1 Ho1 N7 69(3) . . ?
N3 Ho1 N7 106(3) . . ?
N10 Ho1 N5 84(3) . . ?
N12 Ho1 N5 138(3) . . ?
N11 Ho1 N5 78(3) . . ?
N9 Ho1 N5 148(3) . . ?
N1 Ho1 N5 105(3) . . ?
N3 Ho1 N5 68(3) . . ?
N7 Ho1 N5 68(3) . . ?
C18 N1 C15 106(10) . . ?
C18 N1 Ho1 125(7) . . ?
C15 N1 Ho1 125(7) . . ?
C17 N2 C15 125(10) . . ?
C1 N3 C17 107(10) . . ?
C1 N3 Ho1 123(7) . . ?
C17 N3 Ho1 124(8) . . ?
C1 N4 C13 125(10) . . ?
C9 N5 C13 108(10) . . ?
C9 N5 Ho1 125(8) . . ?
C13 N5 Ho1 124(7) . . ?
C9 N6 C20 122(10) . . ?
C4 N7 C20 107(10) . . ?
C4 N7 Ho1 123(8) . . ?
C20 N7 Ho1 125(7) . . ?
C4 N8 C18 125(10) . . ?
C6 N9 C3 105(9) . . ?
C6 N9 Ho1 126(7) . . ?
C3 N9 Ho1 126(7) . . ?
C26 N10 C2 107(9) . . ?
C26 N10 Ho1 123(7) . . ?
C2 N10 Ho1 126(7) . . ?
C8 N11 C24 108(9) . . ?
C8 N11 Ho1 124(7) . . ?
C24 N11 Ho1 126(7) . . ?
C7 N12 C5 107(9) . . ?
C7 N12 Ho1 124(7) . . ?
C5 N12 Ho1 125(7) . . ?
C96 N13 C79 116(10) . . ?
C79 N13 H13A 114(10) . . ?
C37 N14 C73 121(10) . . ?
C37 N14 H14B 99(10) . . ?
C73 N14 H14B 109(10) . . ?
C86 N15 C64 123(10) . . ?
C86 N15 H15B 82(10) . . ?
C64 N15 H15B 98(10) . . ?
C55 N16 C25 123(10) . . ?
H11F C117 H11K 109.5 . . ?
C126 C117 H11L 109.5 . . ?
H11F C117 H11L 109.5 . . ?
H11K C117 H11L 109.5 . . ?
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
C1 N4 1.30(15) . ?
C1 N3 1.34(16) . ?
C1 C41 1.47(19) . ?
C2 N10 1.38(15) . ?
C2 C11 1.41(18) . ?
C2 C36 1.42(18) . ?
C3 N9 1.38(15) . ?
C3 C11 1.40(18) . ?
C3 C31 1.45(18) . ?
C4 N8 1.32(15) . ?
C4 N7 1.34(15) . ?
C4 C39 1.46(19) . ?
C5 N12 1.39(15) . ?
C5 C22 1.41(18) . ?
C5 C21 1.42(17) . ?
C6 N9 1.35(15) . ?
C6 C45 1.42(18) . ?
C6 C30 1.43(18) . ?
C7 N12 1.35(15) . ?
C7 C35 1.42(18) . ?
C7 C30 1.43(18) . ?
C8 N11 1.36(14) . ?
C8 C32 1.41(18) . ?
C8 C33 1.45(18) . ?
C9 N5 1.34(15) . ?
C9 N6 1.34(16) . ?
C9 C51 1.43(19) . ?
C10 C12 1.38(18) . ?
C10 C23 1.39(18) . ?
C10 H10 0.9300 . ?
C11 C14 1.48(18) . ?
C12 C43 1.39(18) . ?
C12 C21 1.48(18) . ?
C13 N4 1.34(16) . ?
C13 N5 1.36(15) . ?
C13 C49 1.47(19) . ?
C14 C28 1.39(19) . ?
C14 C48 1.41(19) . ?
C15 N2 1.33(15) . ?
C15 N1 1.37(15) . ?
C15 C38 1.44(17) . ?
C16 C66 1.34(18) . ?
C16 O1 1.37(16) . ?
C16 C47 1.43(18) . ?
C17 N2 1.32(15) . ?
C17 N3 1.39(15) . ?
C17 C34 1.49(19) . ?
C18 N8 1.35(15) . ?
C18 N1 1.35(15) . ?
C18 C47 1.45(17) . ?
C19 C54 1.36(19) . ?
C19 C62 1.36(17) . ?
C19 C30 1.51(18) . ?
C20 N6 1.36(16) . ?
C20 N7 1.36(15) . ?
C20 C46 1.46(18) . ?
C21 C24 1.38(18) . ?
C22 C35 1.36(17) . ?
C22 H22 0.9300 . ?
C23 C25 1.36(18) . ?
C23 H23 0.9300 . ?
C24 N11 1.38(15) . ?
C24 C44 1.47(17) . ?
C25 C52 1.36(18) . ?
C25 N16 1.42(16) . ?
C26 N10 1.36(14) . ?
C26 C32 1.41(18) . ?
C26 C27 1.46(18) . ?
C27 C36 1.31(17) . ?
C27 H27 0.9300 . ?
C28 C53 1.40(18) . ?
C28 H28 0.9300 . ?
C29 C74 1.37(19) . ?
C29 C58 1.40(19) . ?
C29 C32 1.48(17) . ?
C31 C45 1.31(18) . ?
C31 H31 0.9300 . ?
C33 C44 1.32(17) . ?
C33 H33 0.9300 . ?
C34 C59 1.37(19) . ?
C34 C41 1.39(18) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C40 1.38(19) . ?
C37 C53 1.4(2) . ?
C37 N14 1.39(18) . ?
C38 C57 1.39(18) . ?
C38 C47 1.39(18) . ?
C39 C46 1.38(18) . ?
C39 C63 1.39(18) . ?
C40 C48 1.35(18) . ?
C40 H40 0.9300 . ?
C41 C50 1.39(18) . ?
C42 O3 1.35(17) . ?
C42 C49 1.4(2) . ?
C42 C77 1.4(2) . ?
C43 C52 1.42(18) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 C56 1.44(19) . ?
C48 H48 0.9300 . ?
C49 C51 1.41(19) . ?
C50 C61 1.38(18) . ?
C50 H50 0.9300 . ?
C51 C65 1.42(19) . ?
C52 H52 0.9300 . ?
C53 H53 0.9300 . ?
C54 C68 1.39(19) . ?
C54 H54 0.9300 . ?
C55 N16 1.39(17) . ?
C55 C69 1.5(2) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 O4 1.34(17) . ?
C56 C75 1.35(19) . ?
C57 C72 1.37(17) . ?
C57 H57 0.9300 . ?
C58 C71 1.38(18) . ?
C58 H58 0.9300 . ?
C59 C67 1.37(19) . ?
C59 O2 1.39(16) . ?
C60 C75 1.33(18) . ?
C60 C63 1.38(18) . ?
C60 H60 0.9300 . ?
C61 C67 1.41(18) . ?
C61 H61 0.9300 . ?
C62 C70 1.37(18) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C64 C70 1.4(2) . ?
C64 C68 1.36(19) . ?
C64 N15 1.42(19) . ?
C65 C80 1.36(19) . ?
C65 H65 0.9300 . ?
C66 C72 1.36(18) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
C69 C91 1.6(2) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 H70 0.9300 . ?
C71 C79 1.4(2) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 N14 1.40(19) . ?
C73 C76 1.5(2) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C81 1.35(18) . ?
C74 H74 0.9300 . ?
C75 H75 0.9300 . ?
C76 C83 1.5(2) . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C77 C80 1.35(19) . ?
C77 H77 0.9300 . ?
C78 O1 1.46(15) . ?
C78 C88 1.5(2) . ?
C78 C89 1.5(2) . ?
C78 H78 0.9800 . ?
C79 C81 1.3(2) . ?
C79 N13 1.5(3) . ?
C80 H80 0.9300 . ?
C81 H81 0.9300 . ?
C82 C103 1.3(2) . ?
C82 O2 1.42(17) . ?
C82 C90 1.5(2) . ?
C82 H82 0.9800 . ?
C83 C113 1.5(2) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 C112 1.4(2) . ?
C84 C96 1.56(16) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 C98 1.37(18) . ?
C85 O3 1.42(18) . ?
C85 C109 1.59(14) . ?
C85 H85 0.9800 . ?
C86 N15 1.4(2) . ?
C86 C87 1.5(2) . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C87 C115 1.31(15) . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C88 C104 1.4(2) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 C107 1.4(2) . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C90 C114 1.4(2) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C91 C92 1.4(2) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 C94 1.5(2) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C93 C125 1.29(18) . ?
C93 C122 1.5(2) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 C95 1.4(2) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 C97 1.58(16) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 N13 1.37(17) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C97 C99 1.56(16) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 C111 1.53(15) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C100 C103 1.4(2) . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 C110 1.4(3) . ?
C101 C106 1.4(3) . ?
C101 H10P 0.9700 . ?
C101 H10Q 0.9700 . ?
C102 C109 1.51(15) . ?
C102 H10D 0.9600 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C103 H10G 0.9700 . ?
C103 H10H 0.9700 . ?
C104 H10R 0.9600 . ?
C104 H10T 0.9600 . ?
C104 H10X 0.9600 . ?
C105 C124 1.53(10) . ?
C105 C115 1.55(16) . ?
C105 H10J 0.9700 . ?
C105 H10K 0.9700 . ?
C106 C108 1.4(3) . ?
C106 H10Y 0.9700 . ?
C106 H10Z 0.9700 . ?
C107 H10W 0.9600 . ?
C107 H20K 0.9600 . ?
C107 H20L 0.9600 . ?
C108 H10M 0.9600 . ?
C108 H10N 0.9600 . ?
C108 H10O 0.9600 . ?
C109 H20G 0.9700 . ?
C109 H20H 0.9700 . ?
C110 C116 1.55(17) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C111 H11C 0.9600 . ?
C111 H11D 0.9600 . ?
C111 H11E 0.9600 . ?
C112 C116 1.54(16) . ?
C112 H21C 0.9700 . ?
C112 H21D 0.9700 . ?
C113 C120 1.4(2) . ?
C113 H21E 0.9700 . ?
C113 H21F 0.9700 . ?
C114 H11G 0.9600 . ?
C114 H11H 0.9600 . ?
C114 H11I 0.9600 . ?
C115 H21G 0.9700 . ?
C115 H21H 0.9700 . ?
C116 H21I 0.9700 . ?
C116 H11J 0.9700 . ?
C118 C121 1.3(2) . ?
C118 H11N 0.9600 . ?
C118 H11O 0.9600 . ?
C118 H11P 0.9600 . ?
C119 C124 1.49(17) . ?
C119 C126 1.49(17) . ?
C119 H21K 0.9700 . ?
C119 H21L 0.9700 . ?
C120 C123 1.3(2) . ?
C120 H12A 0.9700 . ?
C120 H12B 0.9700 . ?
C121 C123 1.49(15) . ?
C121 H12C 0.9700 . ?
C121 H12D 0.9700 . ?
C122 H12E 0.9600 . ?
C122 H12F 0.9600 . ?
C122 H12G 0.9600 . ?
C123 H32E 0.9700 . ?
C123 H32F 0.9700 . ?
C124 H12H 0.9700 . ?
C124 H12I 0.9700 . ?
C125 O4 1.43(16) . ?
C125 C127 1.50(15) . ?
C125 H125 0.9800 . ?
C126 C117 1.59(19) . ?
C126 H32I 0.9700 . ?
C126 H12J 1.0600 . ?
C127 C128 1.49(15) . ?
C127 H12K 0.9700 . ?
C127 H12L 0.9700 . ?
C128 H12M 0.9600 . ?
C128 H12N 0.9600 . ?
C128 H12O 0.9600 . ?
Ho1 N10 2.41(7) . ?
Ho1 N12 2.42(8) . ?
Ho1 N11 2.42(7) . ?
Ho1 N9 2.42(8) . ?
Ho1 N1 2.49(8) . ?
Ho1 N3 2.49(8) . ?
Ho1 N7 2.50(8) . ?
Ho1 N5 2.52(8) . ?
N13 H13A 0.89(11) . ?
N14 H14B 0.9(15) . ?
N15 H15B 1.0(18) . ?
N16 H16A 0.8(17) . ?
C117 H11F 0.9600 . ?
C117 H11K 0.9600 . ?
C117 H11L 0.9600 . ?
