#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:14:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179052 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/14/4301498.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_4301498
loop_
_publ_author_name
'Fuyan Han'
'Jie Zhang'
'Yanan Han'
'Zhengxing Zhang'
'Zhenxia Chen'
'Linhong Weng'
'Xigeng Zhou'
_publ_section_title
;
Synthesis of Mixed Cp/TpMe2 Lanthanide Complexes from Lanthanocene
Precursors and their Structures and Reactivities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1774
_journal_page_last               1781
_journal_paper_doi               10.1021/ic802094q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C86 H112 B3 Er3 N27 O2'
_chemical_formula_weight         2090.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.926(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.693(5)
_cell_length_b                   22.729(7)
_cell_length_c                   28.708(9)
_cell_measurement_reflns_used    998
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.787
_cell_measurement_theta_min      2.346
_cell_volume                     9413(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18445
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    2.710
_exptl_absorpt_correction_T_max  0.7733
_exptl_absorpt_correction_T_min  0.6133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.048
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         18445
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1118
_reflns_number_gt                11599
_reflns_number_total             18445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802094q_si_001_09.cif
_cod_data_source_block           f81026c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        9414(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301498
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er -0.09155(2) -0.003642(14) 0.681256(10) 0.03779(9) Uani 1 1 d . . .
Er2 Er 0.00693(2) 0.087672(14) 0.899426(10) 0.03824(9) Uani 1 1 d . . .
Er3 Er 0.30517(2) 0.123979(14) 0.762859(11) 0.04079(9) Uani 1 1 d . . .
B1 B -0.2622(6) 0.0087(4) 0.5791(3) 0.048(2) Uani 1 1 d D . .
H1B H -0.312(3) 0.013(3) 0.5468(13) 0.058 Uiso 1 1 d D . .
B2 B -0.1070(6) 0.1694(4) 0.9730(3) 0.051(2) Uani 1 1 d D . .
H2B H -0.141(4) 0.197(2) 0.9955(18) 0.061 Uiso 1 1 d D . .
B3 B 0.4392(5) 0.2353(4) 0.7263(3) 0.045(2) Uani 1 1 d D . .
H3B H 0.480(4) 0.268(2) 0.7113(19) 0.054 Uiso 1 1 d D . .
N1 N -0.3043(4) -0.0246(3) 0.61565(19) 0.0460(14) Uani 1 1 d . . .
N2 N -0.2562(4) -0.0360(3) 0.66078(19) 0.0488(15) Uani 1 1 d . . .
N3 N -0.2373(4) 0.0710(2) 0.59696(19) 0.0432(14) Uani 1 1 d . . .
N4 N -0.1795(4) 0.0815(3) 0.63949(18) 0.0445(14) Uani 1 1 d . . .
N5 N -0.1765(4) -0.0215(3) 0.56630(19) 0.0533(16) Uani 1 1 d . . .
N6 N -0.0944(4) -0.0225(3) 0.59672(19) 0.0486(15) Uani 1 1 d . . .
N7 N -0.1059(4) 0.2080(2) 0.92787(19) 0.0426(14) Uani 1 1 d . . .
N8 N -0.0686(4) 0.1857(3) 0.89084(18) 0.0439(14) Uani 1 1 d . . .
N9 N -0.1634(4) 0.1140(3) 0.95876(19) 0.0479(15) Uani 1 1 d . . .
N10 N -0.1392(4) 0.0732(3) 0.92827(19) 0.0542(16) Uani 1 1 d . . .
N11 N -0.0089(4) 0.1579(2) 0.99901(19) 0.0458(14) Uani 1 1 d . . .
N12 N 0.0591(4) 0.1366(3) 0.97579(19) 0.0490(15) Uani 1 1 d . . .
N13 N 0.4504(4) 0.1788(3) 0.69816(19) 0.0462(15) Uani 1 1 d . . .
N14 N 0.3895(3) 0.1324(3) 0.69660(18) 0.0438(14) Uani 1 1 d . . .
N15 N 0.4692(4) 0.2268(3) 0.7805(2) 0.0485(15) Uani 1 1 d . . .
N16 N 0.4297(4) 0.1870(2) 0.8052(2) 0.0460(14) Uani 1 1 d . . .
N17 N 0.3373(3) 0.2549(2) 0.71473(18) 0.0365(13) Uani 1 1 d . . .
N18 N 0.2695(4) 0.2251(2) 0.73152(18) 0.0435(14) Uani 1 1 d . . .
N19 N -0.1310(4) 0.0484(2) 0.74869(18) 0.0424(14) Uani 1 1 d . . .
N20 N -0.0645(3) 0.0534(2) 0.78701(18) 0.0446(15) Uani 1 1 d . . .
H20A H -0.0091 0.0402 0.7888 0.054 Uiso 1 1 calc R . .
N21 N -0.0937(4) 0.0813(2) 0.82210(18) 0.0373(13) Uani 1 1 d . . .
N22 N 0.1218(4) 0.1463(3) 0.87094(18) 0.0449(14) Uani 1 1 d . . .
N23 N 0.1620(4) 0.1239(3) 0.83721(19) 0.0464(14) Uani 1 1 d . . .
H23A H 0.1515 0.0888 0.8262 0.056 Uiso 1 1 calc R . .
N24 N 0.2209(3) 0.1615(2) 0.82196(18) 0.0419(14) Uani 1 1 d . . .
N25 N 0.1711(4) 0.1054(2) 0.70010(19) 0.0410(14) Uani 1 1 d . . .
N26 N 0.1068(4) 0.0691(2) 0.70915(19) 0.0458(15) Uani 1 1 d . . .
H26A H 0.1109 0.0511 0.7358 0.055 Uiso 1 1 calc R . .
N27 N 0.0348(3) 0.0624(2) 0.67336(19) 0.0414(14) Uani 1 1 d . . .
C1 C -0.4634(6) -0.0379(4) 0.5675(3) 0.092(3) Uani 1 1 d . . .
H1A H -0.5211 -0.0540 0.5726 0.137 Uiso 1 1 calc R . .
H1C H -0.4428 -0.0591 0.5425 0.137 Uiso 1 1 calc R . .
H1D H -0.4718 0.0028 0.5589 0.137 Uiso 1 1 calc R . .
C2 C -0.3915(5) -0.0431(4) 0.6127(3) 0.060(2) Uani 1 1 d . . .
C3 C -0.4010(5) -0.0651(4) 0.6549(3) 0.063(2) Uani 1 1 d . . .
H3A H -0.4545 -0.0812 0.6626 0.076 Uiso 1 1 calc R . .
C4 C -0.3161(5) -0.0593(3) 0.6846(3) 0.0525(19) Uani 1 1 d . . .
C5 C -0.2909(6) -0.0742(4) 0.7358(3) 0.084(3) Uani 1 1 d . . .
H5A H -0.2269 -0.0650 0.7473 0.126 Uiso 1 1 calc R . .
H5B H -0.3009 -0.1154 0.7400 0.126 Uiso 1 1 calc R . .
H5C H -0.3288 -0.0519 0.7532 0.126 Uiso 1 1 calc R . .
C6 C -0.3279(6) 0.1290(4) 0.5288(3) 0.091(3) Uani 1 1 d . . .
H6A H -0.3443 0.0906 0.5160 0.137 Uiso 1 1 calc R . .
H6B H -0.2971 0.1505 0.5075 0.137 Uiso 1 1 calc R . .
H6C H -0.3830 0.1497 0.5327 0.137 Uiso 1 1 calc R . .
C7 C -0.2642(5) 0.1230(4) 0.5762(3) 0.062(2) Uani 1 1 d . . .
C8 C -0.2256(5) 0.1672(3) 0.6053(3) 0.054(2) Uani 1 1 d . . .
H8A H -0.2319 0.2075 0.6001 0.064 Uiso 1 1 calc R . .
C9 C -0.1741(5) 0.1385(3) 0.6449(3) 0.0458(18) Uani 1 1 d . . .
C10 C -0.1190(5) 0.1698(4) 0.6867(3) 0.071(2) Uani 1 1 d . . .
H10A H -0.0892 0.1415 0.7094 0.106 Uiso 1 1 calc R . .
H10B H -0.1595 0.1940 0.7011 0.106 Uiso 1 1 calc R . .
H10C H -0.0729 0.1940 0.6765 0.106 Uiso 1 1 calc R . .
C11 C -0.2436(7) -0.0447(5) 0.4815(3) 0.123(4) Uani 1 1 d . . .
H11A H -0.3004 -0.0339 0.4912 0.184 Uiso 1 1 calc R . .
H11B H -0.2482 -0.0844 0.4698 0.184 Uiso 1 1 calc R . .
H11C H -0.2325 -0.0186 0.4569 0.184 Uiso 1 1 calc R . .
C12 C -0.1656(6) -0.0404(4) 0.5228(3) 0.069(2) Uani 1 1 d . . .
C13 C -0.0746(6) -0.0518(4) 0.5252(3) 0.068(2) Uani 1 1 d . . .
H13A H -0.0463 -0.0648 0.5008 0.082 Uiso 1 1 calc R . .
C14 C -0.0323(6) -0.0404(3) 0.5712(3) 0.058(2) Uani 1 1 d . . .
C15 C 0.0699(6) -0.0455(4) 0.5907(3) 0.080(3) Uani 1 1 d . . .
H15A H 0.0821 -0.0346 0.6236 0.120 Uiso 1 1 calc R . .
H15B H 0.1034 -0.0199 0.5734 0.120 Uiso 1 1 calc R . .
H15C H 0.0894 -0.0854 0.5876 0.120 Uiso 1 1 calc R . .
C16 C -0.0814(6) -0.1155(3) 0.7090(3) 0.059(2) Uani 1 1 d . . .
H16A H -0.1356 -0.1375 0.7020 0.071 Uiso 1 1 calc R . .
C17 C -0.0534(5) -0.0827(3) 0.7501(3) 0.058(2) Uani 1 1 d . . .
H17A H -0.0849 -0.0787 0.7751 0.069 Uiso 1 1 calc R . .
C18 C 0.0312(5) -0.0570(3) 0.7463(3) 0.053(2) Uani 1 1 d . . .
H18A H 0.0666 -0.0323 0.7684 0.063 Uiso 1 1 calc R . .
C19 C 0.0528(5) -0.0750(3) 0.7037(3) 0.055(2) Uani 1 1 d . . .
H19A H 0.1062 -0.0648 0.6926 0.066 Uiso 1 1 calc R . .
C20 C -0.0170(5) -0.1103(3) 0.6805(3) 0.053(2) Uani 1 1 d . . .
H20B H -0.0201 -0.1275 0.6508 0.064 Uiso 1 1 calc R . .
C21 C -0.1853(5) 0.0933(3) 0.8059(2) 0.0395(16) Uani 1 1 d . . .
C22 C -0.2521(5) 0.1208(3) 0.8275(2) 0.054(2) Uani 1 1 d . . .
H22A H -0.2367 0.1356 0.8582 0.065 Uiso 1 1 calc R . .
C23 C -0.3402(5) 0.1252(4) 0.8020(3) 0.070(2) Uani 1 1 d . . .
H23B H -0.3856 0.1435 0.8155 0.084 Uiso 1 1 calc R . .
C24 C -0.3634(5) 0.1029(4) 0.7562(3) 0.074(3) Uani 1 1 d . . .
H24A H -0.4243 0.1062 0.7401 0.089 Uiso 1 1 calc R . .
C25 C -0.2988(5) 0.0760(3) 0.7338(3) 0.059(2) Uani 1 1 d . . .
H25A H -0.3149 0.0615 0.7030 0.070 Uiso 1 1 calc R . .
C26 C -0.2085(4) 0.0716(3) 0.7595(2) 0.0411(17) Uani 1 1 d . . .
C27 C -0.1904(7) 0.2972(4) 0.9492(3) 0.097(3) Uani 1 1 d . . .
H27A H -0.1886 0.2763 0.9784 0.146 Uiso 1 1 calc R . .
H27B H -0.2537 0.3045 0.9345 0.146 Uiso 1 1 calc R . .
H27C H -0.1583 0.3340 0.9556 0.146 Uiso 1 1 calc R . .
C28 C -0.1438(5) 0.2606(4) 0.9162(3) 0.060(2) Uani 1 1 d . . .
C29 C -0.1303(5) 0.2736(3) 0.8722(3) 0.061(2) Uani 1 1 d . . .
H29A H -0.1486 0.3079 0.8553 0.073 Uiso 1 1 calc R . .
C30 C -0.0847(5) 0.2269(3) 0.8571(2) 0.0476(18) Uani 1 1 d . . .
C31 C -0.0559(6) 0.2225(4) 0.8105(2) 0.068(2) Uani 1 1 d . . .
H31A H -0.0258 0.1855 0.8083 0.102 Uiso 1 1 calc R . .
H31B H -0.0138 0.2540 0.8074 0.102 Uiso 1 1 calc R . .
H31C H -0.1095 0.2254 0.7856 0.102 Uiso 1 1 calc R . .
C32 C -0.2970(7) 0.1376(5) 0.9982(4) 0.139(5) Uani 1 1 d . . .
H32A H -0.2600 0.1710 1.0103 0.209 Uiso 1 1 calc R . .
H32B H -0.3070 0.1134 1.0242 0.209 Uiso 1 1 calc R . .
H32C H -0.3557 0.1507 0.9806 0.209 Uiso 1 1 calc R . .
C33 C -0.2488(6) 0.1033(4) 0.9671(3) 0.073(3) Uani 1 1 d . . .
C34 C -0.2778(6) 0.0515(4) 0.9425(3) 0.072(3) Uani 1 1 d . . .
H34A H -0.3333 0.0317 0.9423 0.087 Uiso 1 1 calc R . .
C35 C -0.2096(5) 0.0356(4) 0.9190(3) 0.055(2) Uani 1 1 d . . .
C36 C -0.2133(5) -0.0155(4) 0.8850(3) 0.074(3) Uani 1 1 d . . .
H36A H -0.1563 -0.0175 0.8733 0.111 Uiso 1 1 calc R . .
H36B H -0.2641 -0.0101 0.8589 0.111 Uiso 1 1 calc R . .
H36C H -0.2219 -0.0515 0.9012 0.111 Uiso 1 1 calc R . .
C37 C -0.0258(6) 0.1918(4) 1.0795(3) 0.078(3) Uani 1 1 d . . .
H37A H -0.0901 0.1934 1.0647 0.118 Uiso 1 1 calc R . .
H37B H -0.0054 0.2301 1.0911 0.118 Uiso 1 1 calc R . .
H37C H -0.0178 0.1644 1.1054 0.118 Uiso 1 1 calc R . .
C38 C 0.0299(5) 0.1722(3) 1.0441(2) 0.0464(18) Uani 1 1 d . . .
C39 C 0.1227(6) 0.1629(3) 1.0492(3) 0.056(2) Uani 1 1 d . . .
H39A H 0.1666 0.1698 1.0765 0.068 Uiso 1 1 calc R . .
C40 C 0.1404(5) 0.1414(3) 1.0068(2) 0.0498(19) Uani 1 1 d . . .
C41 C 0.2286(5) 0.1242(4) 0.9942(3) 0.082(3) Uani 1 1 d . . .
H41A H 0.2179 0.1108 0.9619 0.123 Uiso 1 1 calc R . .
H41B H 0.2562 0.0931 1.0148 0.123 Uiso 1 1 calc R . .
H41C H 0.2696 0.1575 0.9976 0.123 Uiso 1 1 calc R . .
C42 C 0.1037(6) 0.0026(3) 0.9510(3) 0.059(2) Uani 1 1 d . . .
H42A H 0.1240 0.0101 0.9832 0.071 Uiso 1 1 calc R . .
C43 C 0.1529(5) 0.0164(3) 0.9155(3) 0.059(2) Uani 1 1 d . . .
H43A H 0.2107 0.0342 0.9190 0.071 Uiso 1 1 calc R . .
C44 C 0.0957(6) -0.0027(3) 0.8733(3) 0.059(2) Uani 1 1 d . . .
H44A H 0.1093 0.0010 0.8431 0.071 Uiso 1 1 calc R . .
C45 C 0.0171(5) -0.0274(3) 0.8835(3) 0.056(2) Uani 1 1 d . . .
H45A H -0.0309 -0.0439 0.8616 0.068 Uiso 1 1 calc R . .
C46 C 0.0211(6) -0.0237(3) 0.9318(3) 0.059(2) Uani 1 1 d . . .
H46A H -0.0238 -0.0366 0.9483 0.070 Uiso 1 1 calc R . .
C47 C 0.2180(4) 0.2119(3) 0.8477(2) 0.0382(16) Uani 1 1 d . . .
C48 C 0.2653(5) 0.2672(3) 0.8475(3) 0.054(2) Uani 1 1 d . . .
H48A H 0.3059 0.2746 0.8270 0.065 Uiso 1 1 calc R . .
C49 C 0.2479(5) 0.3074(3) 0.8786(3) 0.060(2) Uani 1 1 d . . .
H49A H 0.2798 0.3429 0.8800 0.072 Uiso 1 1 calc R . .
C50 C 0.1860(5) 0.3001(3) 0.9086(3) 0.059(2) Uani 1 1 d . . .
H50A H 0.1743 0.3309 0.9279 0.071 Uiso 1 1 calc R . .
C51 C 0.1412(5) 0.2464(3) 0.9100(2) 0.0482(18) Uani 1 1 d . . .
H51A H 0.1023 0.2396 0.9315 0.058 Uiso 1 1 calc R . .
C52 C 0.1565(4) 0.2039(3) 0.8784(2) 0.0377(16) Uani 1 1 d . . .
C53 C 0.5816(7) 0.2119(5) 0.6612(4) 0.118(4) Uani 1 1 d . . .
H53A H 0.5802 0.2452 0.6816 0.176 Uiso 1 1 calc R . .
H53B H 0.5741 0.2251 0.6289 0.176 Uiso 1 1 calc R . .
H53C H 0.6399 0.1920 0.6700 0.176 Uiso 1 1 calc R . .
C54 C 0.5044(6) 0.1706(4) 0.6660(3) 0.063(2) Uani 1 1 d . . .
C55 C 0.4793(6) 0.1180(4) 0.6439(3) 0.070(2) Uani 1 1 d . . .
H55A H 0.5066 0.1004 0.6207 0.084 Uiso 1 1 calc R . .
C56 C 0.4082(5) 0.0963(4) 0.6618(3) 0.057(2) Uani 1 1 d . . .
C57 C 0.3538(6) 0.0406(4) 0.6480(3) 0.078(3) Uani 1 1 d . . .
H57A H 0.3774 0.0212 0.6231 0.117 Uiso 1 1 calc R . .
H57B H 0.2897 0.0501 0.6372 0.117 Uiso 1 1 calc R . .
H57C H 0.3599 0.0150 0.6751 0.117 Uiso 1 1 calc R . .
C58 C 0.5859(7) 0.3080(4) 0.7941(4) 0.115(4) Uani 1 1 d . . .
H58A H 0.5681 0.3118 0.7603 0.173 Uiso 1 1 calc R . .
H58B H 0.6505 0.2981 0.8022 0.173 Uiso 1 1 calc R . .
H58C H 0.5752 0.3446 0.8088 0.173 Uiso 1 1 calc R . .
C59 C 0.5308(5) 0.2616(4) 0.8108(3) 0.068(2) Uani 1 1 d . . .
C60 C 0.5311(6) 0.2408(4) 0.8553(3) 0.074(3) Uani 1 1 d . . .
H60A H 0.5668 0.2547 0.8834 0.089 Uiso 1 1 calc R . .
C61 C 0.4686(5) 0.1956(4) 0.8507(2) 0.0519(19) Uani 1 1 d . . .
C62 C 0.4460(6) 0.1598(4) 0.8907(3) 0.073(2) Uani 1 1 d . . .
H62A H 0.4006 0.1306 0.8784 0.110 Uiso 1 1 calc R . .
H62B H 0.4218 0.1851 0.9123 0.110 Uiso 1 1 calc R . .
H62C H 0.5012 0.1408 0.9072 0.110 Uiso 1 1 calc R . .
C63 C 0.3582(6) 0.3437(3) 0.6652(3) 0.070(2) Uani 1 1 d . . .
H63A H 0.4215 0.3307 0.6705 0.105 Uiso 1 1 calc R . .
H63B H 0.3552 0.3822 0.6786 0.105 Uiso 1 1 calc R . .
H63C H 0.3340 0.3451 0.6317 0.105 Uiso 1 1 calc R . .
C64 C 0.3006(5) 0.3005(3) 0.6889(3) 0.055(2) Uani 1 1 d . . .
C65 C 0.2093(5) 0.3039(3) 0.6900(2) 0.053(2) Uani 1 1 d . . .
H65A H 0.1671 0.3322 0.6760 0.063 Uiso 1 1 calc R . .
C66 C 0.1920(5) 0.2544(3) 0.7173(2) 0.0410(16) Uani 1 1 d . . .
C67 C 0.1008(5) 0.2400(3) 0.7284(3) 0.060(2) Uani 1 1 d . . .
H67A H 0.1057 0.2049 0.7472 0.090 Uiso 1 1 calc R . .
H67B H 0.0570 0.2340 0.6995 0.090 Uiso 1 1 calc R . .
H67C H 0.0803 0.2719 0.7458 0.090 Uiso 1 1 calc R . .
C68 C 0.3348(6) 0.0416(3) 0.8287(3) 0.062(2) Uani 1 1 d . . .
H68A H 0.3245 0.0527 0.8585 0.074 Uiso 1 1 calc R . .
C69 C 0.4196(5) 0.0444(4) 0.8127(3) 0.064(2) Uani 1 1 d . . .
H69A H 0.4759 0.0585 0.8294 0.077 Uiso 1 1 calc R . .
C70 C 0.4016(6) 0.0211(3) 0.7656(3) 0.062(2) Uani 1 1 d . . .
H70A H 0.4451 0.0158 0.7462 0.074 Uiso 1 1 calc R . .
C71 C 0.3089(5) 0.0078(4) 0.7539(3) 0.068(2) Uani 1 1 d . . .
H71A H 0.2779 -0.0067 0.7249 0.081 Uiso 1 1 calc R . .
C72 C 0.2707(6) 0.0196(3) 0.7923(3) 0.065(2) Uani 1 1 d . . .
H72A H 0.2087 0.0134 0.7936 0.078 Uiso 1 1 calc R . .
C73 C 0.0549(5) 0.1006(3) 0.6384(2) 0.0401(16) Uani 1 1 d . . .
C74 C 0.0039(5) 0.1129(3) 0.5924(2) 0.0493(19) Uani 1 1 d . . .
H74A H -0.0531 0.0955 0.5806 0.059 Uiso 1 1 calc R . .
C75 C 0.0442(5) 0.1522(3) 0.5669(2) 0.054(2) Uani 1 1 d . . .
H75A H 0.0122 0.1631 0.5371 0.064 Uiso 1 1 calc R . .
C76 C 0.1303(5) 0.1765(3) 0.5832(3) 0.058(2) Uani 1 1 d . . .
H76A H 0.1550 0.2020 0.5635 0.070 Uiso 1 1 calc R . .
C77 C 0.1803(5) 0.1646(3) 0.6271(2) 0.0487(18) Uani 1 1 d . . .
H77A H 0.2381 0.1815 0.6379 0.058 Uiso 1 1 calc R . .
C78 C 0.1407(4) 0.1257(3) 0.6551(2) 0.0364(15) Uani 1 1 d . . .
O1 O 0.7540(11) 0.3444(7) 0.7083(4) 0.283(7) Uiso 1 1 d D . .
C79 C 0.6649(10) 0.3661(7) 0.6790(6) 0.190(7) Uiso 1 1 d D . .
H79A H 0.6136 0.3412 0.6835 0.227 Uiso 1 1 calc R . .
H79B H 0.6523 0.4061 0.6878 0.227 Uiso 1 1 calc R . .
C80 C 0.6774(11) 0.3639(8) 0.6296(5) 0.219(8) Uiso 1 1 d D . .
H80A H 0.6265 0.3428 0.6102 0.263 Uiso 1 1 calc R . .
H80B H 0.6796 0.4034 0.6170 0.263 Uiso 1 1 calc R . .
C81 C 0.7623(11) 0.3343(7) 0.6296(5) 0.185(6) Uiso 1 1 d D . .
H81A H 0.7506 0.2932 0.6212 0.222 Uiso 1 1 calc R . .
H81B H 0.7941 0.3520 0.6064 0.222 Uiso 1 1 calc R . .
C82 C 0.8163(10) 0.3386(8) 0.6745(6) 0.212(8) Uiso 1 1 d D . .
H82A H 0.8567 0.3727 0.6763 0.255 Uiso 1 1 calc R . .
H82B H 0.8546 0.3038 0.6816 0.255 Uiso 1 1 calc R . .
O2 O 0.4181(14) 0.2696(7) 0.5510(5) 0.319(8) Uiso 1 1 d D . .
C83 C 0.3623(12) 0.2163(9) 0.5368(7) 0.237(9) Uiso 1 1 d D . .
H83A H 0.3508 0.1960 0.5649 0.284 Uiso 1 1 calc R . .
H83B H 0.3029 0.2273 0.5178 0.284 Uiso 1 1 calc R . .
C84 C 0.4101(14) 0.1774(7) 0.5099(7) 0.249(9) Uiso 1 1 d D . .
H84A H 0.3676 0.1528 0.4883 0.299 Uiso 1 1 calc R . .
H84B H 0.4551 0.1529 0.5302 0.299 Uiso 1 1 calc R . .
C85 C 0.4543(14) 0.2212(9) 0.4849(6) 0.241(9) Uiso 1 1 d D . .
H85A H 0.5046 0.2039 0.4720 0.290 Uiso 1 1 calc R . .
H85B H 0.4099 0.2384 0.4591 0.290 Uiso 1 1 calc R . .
C86 C 0.4882(13) 0.2641(9) 0.5194(8) 0.269(10) Uiso 1 1 d D . .
H86A H 0.4959 0.3015 0.5044 0.323 Uiso 1 1 calc R . .
H86B H 0.5477 0.2521 0.5377 0.323 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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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
N19 Er1 N27 94.32(18) . . ?
N19 Er1 N6 155.47(19) . . ?
N27 Er1 N6 83.48(19) . . ?
N19 Er1 N2 87.94(18) . . ?
N27 Er1 N2 152.27(18) . . ?
N6 Er1 N2 83.17(18) . . ?
N19 Er1 N4 79.98(18) . . ?
N27 Er1 N4 79.17(17) . . ?
N6 Er1 N4 75.60(19) . . ?
N2 Er1 N4 74.02(18) . . ?
N19 Er1 C18 83.9(2) . . ?
N27 Er1 C18 85.3(2) . . ?
N6 Er1 C18 120.1(2) . . ?
N2 Er1 C18 122.4(2) . . ?
N4 Er1 C18 156.6(2) . . ?
N19 Er1 C17 77.6(2) . . ?
N27 Er1 C17 115.5(2) . . ?
N6 Er1 C17 125.4(2) . . ?
N2 Er1 C17 92.0(2) . . ?
N4 Er1 C17 153.9(2) . . ?
C18 Er1 C17 30.7(2) . . ?
N19 Er1 C19 113.9(2) . . ?
N27 Er1 C19 79.1(2) . . ?
N6 Er1 C19 89.8(2) . . ?
N2 Er1 C19 125.0(2) . . ?
N4 Er1 C19 155.0(2) . . ?
C18 Er1 C19 30.3(2) . . ?
C17 Er1 C19 50.0(2) . . ?
N19 Er1 C16 103.6(2) . . ?
N27 Er1 C16 128.2(2) . . ?
N6 Er1 C16 96.8(2) . . ?
N2 Er1 C16 77.6(2) . . ?
N4 Er1 C16 151.2(2) . . ?
C18 Er1 C16 49.9(2) . . ?
C17 Er1 C16 30.3(2) . . ?
C19 Er1 C16 49.1(2) . . ?
N19 Er1 C20 127.6(2) . . ?
N27 Er1 C20 103.8(2) . . ?
N6 Er1 C20 76.3(2) . . ?
N2 Er1 C20 96.4(2) . . ?
N4 Er1 C20 151.2(2) . . ?
C18 Er1 C20 50.1(2) . . ?
C17 Er1 C20 50.2(2) . . ?
C19 Er1 C20 29.9(2) . . ?
C16 Er1 C20 29.8(2) . . ?
N22 Er2 N21 93.85(17) . . ?
N22 Er2 N12 86.10(18) . . ?
N21 Er2 N12 151.53(18) . . ?
N22 Er2 N10 153.9(2) . . ?
N21 Er2 N10 83.14(18) . . ?
N12 Er2 N10 84.55(19) . . ?
N22 Er2 N8 78.40(18) . . ?
N21 Er2 N8 77.24(17) . . ?
N12 Er2 N8 74.87(18) . . ?
N10 Er2 N8 75.63(19) . . ?
N22 Er2 C44 85.3(2) . . ?
N21 Er2 C44 86.6(2) . . ?
N12 Er2 C44 121.7(2) . . ?
N10 Er2 C44 120.3(2) . . ?
N8 Er2 C44 156.1(2) . . ?
N22 Er2 C43 78.6(2) . . ?
N21 Er2 C43 117.0(2) . . ?
N12 Er2 C43 90.9(2) . . ?
N10 Er2 C43 125.8(2) . . ?
N8 Er2 C43 153.7(2) . . ?
C44 Er2 C43 30.9(2) . . ?
N22 Er2 C45 114.7(2) . . ?
N21 Er2 C45 80.12(19) . . ?
N12 Er2 C45 125.6(2) . . ?
N10 Er2 C45 90.4(2) . . ?
N8 Er2 C45 154.6(2) . . ?
C44 Er2 C45 29.9(2) . . ?
C43 Er2 C45 50.3(2) . . ?
N22 Er2 C42 104.7(2) . . ?
N21 Er2 C42 129.1(2) . . ?
N12 Er2 C42 77.8(2) . . ?
N10 Er2 C42 97.0(2) . . ?
N8 Er2 C42 152.3(2) . . ?
C44 Er2 C42 49.5(2) . . ?
C43 Er2 C42 30.3(2) . . ?
C45 Er2 C42 49.0(2) . . ?
N22 Er2 C46 128.6(2) . . ?
N21 Er2 C46 104.7(2) . . ?
N12 Er2 C46 97.3(2) . . ?
N10 Er2 C46 76.9(2) . . ?
N8 Er2 C46 152.0(2) . . ?
C44 Er2 C46 49.5(2) . . ?
C43 Er2 C46 50.1(2) . . ?
C45 Er2 C46 29.9(2) . . ?
C42 Er2 C46 29.6(2) . . ?
N24 Er3 N25 97.42(17) . . ?
N24 Er3 N16 83.13(18) . . ?
N25 Er3 N16 152.53(18) . . ?
N24 Er3 N14 154.90(19) . . ?
N25 Er3 N14 84.11(17) . . ?
N16 Er3 N14 84.26(18) . . ?
N24 Er3 N18 80.12(18) . . ?
N25 Er3 N18 78.92(17) . . ?
N16 Er3 N18 74.11(18) . . ?
N14 Er3 N18 75.59(18) . . ?
N24 Er3 C72 86.4(2) . . ?
N25 Er3 C72 84.4(2) . . ?
N16 Er3 C72 122.9(2) . . ?
N14 Er3 C72 118.6(2) . . ?
N18 Er3 C72 156.9(2) . . ?
N24 Er3 C68 77.6(2) . . ?
N25 Er3 C68 114.0(2) . . ?
N16 Er3 C68 93.0(2) . . ?
N14 Er3 C68 124.7(2) . . ?
N18 Er3 C68 155.5(2) . . ?
C72 Er3 C68 30.2(2) . . ?
N24 Er3 C71 116.0(2) . . ?
N25 Er3 C71 77.6(2) . . ?
N16 Er3 C71 126.9(2) . . ?
N14 Er3 C71 88.9(2) . . ?
N18 Er3 C71 153.0(2) . . ?
C72 Er3 C71 29.8(2) . . ?
C68 Er3 C71 50.2(3) . . ?
N24 Er3 C69 102.3(2) . . ?
N25 Er3 C69 127.7(2) . . ?
N16 Er3 C69 78.3(2) . . ?
N14 Er3 C69 96.2(2) . . ?
N18 Er3 C69 151.8(2) . . ?
C72 Er3 C69 49.8(3) . . ?
C68 Er3 C69 30.6(2) . . ?
C71 Er3 C69 50.2(3) . . ?
N24 Er3 C70 127.6(2) . . ?
N25 Er3 C70 102.4(2) . . ?
N16 Er3 C70 98.7(2) . . ?
N14 Er3 C70 75.8(2) . . ?
N18 Er3 C70 151.0(2) . . ?
C72 Er3 C70 48.7(3) . . ?
C68 Er3 C70 50.0(2) . . ?
C71 Er3 C70 29.5(2) . . ?
C69 Er3 C70 30.6(2) . . ?
N1 B1 N3 109.5(6) . . ?
N1 B1 N5 113.7(6) . . ?
N3 B1 N5 109.8(6) . . ?
N1 B1 H1B 110(3) . . ?
N3 B1 H1B 107(3) . . ?
N5 B1 H1B 107(3) . . ?
N11 B2 N9 114.1(7) . . ?
N11 B2 N7 110.3(6) . . ?
N9 B2 N7 109.4(6) . . ?
N11 B2 H2B 108(3) . . ?
N9 B2 H2B 111(3) . . ?
N7 B2 H2B 104(3) . . ?
N17 B3 N13 108.9(6) . . ?
N17 B3 N15 109.5(6) . . ?
N13 B3 N15 112.6(6) . . ?
N17 B3 H3B 108(3) . . ?
N13 B3 H3B 103(3) . . ?
N15 B3 H3B 114(3) . . ?
C2 N1 N2 108.4(6) . . ?
C2 N1 B1 128.7(6) . . ?
N2 N1 B1 122.7(5) . . ?
C4 N2 N1 106.7(5) . . ?
C4 N2 Er1 135.1(5) . . ?
N1 N2 Er1 118.0(4) . . ?
C7 N3 N4 108.8(6) . . ?
C7 N3 B1 129.3(6) . . ?
N4 N3 B1 121.9(5) . . ?
C9 N4 N3 106.9(6) . . ?
C9 N4 Er1 134.1(5) . . ?
N3 N4 Er1 118.0(4) . . ?
N6 N5 C12 110.1(6) . . ?
N6 N5 B1 121.7(6) . . ?
C12 N5 B1 127.2(7) . . ?
C14 N6 N5 105.7(6) . . ?
C14 N6 Er1 135.1(5) . . ?
N5 N6 Er1 118.8(4) . . ?
C28 N7 N8 110.0(6) . . ?
C28 N7 B2 129.9(6) . . ?
N8 N7 B2 119.9(6) . . ?
C30 N8 N7 105.1(6) . . ?
C30 N8 Er2 135.7(4) . . ?
N7 N8 Er2 119.2(4) . . ?
C33 N9 N10 110.9(6) . . ?
C33 N9 B2 125.6(7) . . ?
N10 N9 B2 122.6(6) . . ?
C35 N10 N9 106.1(6) . . ?
C35 N10 Er2 135.5(5) . . ?
N9 N10 Er2 118.2(4) . . ?
C38 N11 N12 109.4(5) . . ?
C38 N11 B2 128.3(6) . . ?
N12 N11 B2 121.8(5) . . ?
C40 N12 N11 106.4(5) . . ?
C40 N12 Er2 135.5(5) . . ?
N11 N12 Er2 117.2(4) . . ?
C54 N13 N14 109.7(6) . . ?
C54 N13 B3 127.8(7) . . ?
N14 N13 B3 121.4(5) . . ?
C56 N14 N13 105.4(6) . . ?
C56 N14 Er3 136.0(5) . . ?
N13 N14 Er3 116.9(4) . . ?
N16 N15 C59 110.4(6) . . ?
N16 N15 B3 123.0(6) . . ?
C59 N15 B3 126.2(7) . . ?
C61 N16 N15 105.6(6) . . ?
C61 N16 Er3 135.2(5) . . ?
N15 N16 Er3 119.0(4) . . ?
C64 N17 N18 109.7(5) . . ?
C64 N17 B3 128.6(6) . . ?
N18 N17 B3 121.7(5) . . ?
C66 N18 N17 106.6(5) . . ?
C66 N18 Er3 133.6(5) . . ?
N17 N18 Er3 117.9(4) . . ?
N20 N19 C26 107.2(5) . . ?
N20 N19 Er1 116.9(4) . . ?
C26 N19 Er1 135.7(4) . . ?
N21 N20 N19 112.1(5) . . ?
N21 N20 H20A 124.0 . . ?
N19 N20 H20A 124.0 . . ?
N20 N21 C21 106.0(5) . . ?
N20 N21 Er2 119.6(4) . . ?
C21 N21 Er2 133.7(4) . . ?
N23 N22 C52 105.6(5) . . ?
N23 N22 Er2 118.2(4) . . ?
C52 N22 Er2 136.0(4) . . ?
N22 N23 N24 113.3(5) . . ?
N22 N23 H23A 123.3 . . ?
N24 N23 H23A 123.3 . . ?
N23 N24 C47 105.6(5) . . ?
N23 N24 Er3 116.5(4) . . ?
C47 N24 Er3 137.8(4) . . ?
N26 N25 C78 106.2(5) . . ?
N26 N25 Er3 118.1(4) . . ?
C78 N25 Er3 135.6(4) . . ?
N25 N26 N27 114.4(5) . . ?
N25 N26 H26A 122.8 . . ?
N27 N26 H26A 122.8 . . ?
N26 N27 C73 103.7(5) . . ?
N26 N27 Er1 120.4(4) . . ?
C73 N27 Er1 135.9(4) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1A C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
N1 C2 C3 108.9(7) . . ?
N1 C2 C1 122.3(7) . . ?
C3 C2 C1 128.8(8) . . ?
C2 C3 C4 106.5(7) . . ?
C2 C3 H3A 126.8 . . ?
C4 C3 H3A 126.8 . . ?
N2 C4 C3 109.5(7) . . ?
N2 C4 C5 122.5(7) . . ?
C3 C4 C5 128.0(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 108.8(7) . . ?
N3 C7 C6 124.0(8) . . ?
C8 C7 C6 127.2(8) . . ?
C7 C8 C9 104.6(7) . . ?
C7 C8 H8A 127.7 . . ?
C9 C8 H8A 127.7 . . ?
N4 C9 C8 110.8(6) . . ?
N4 C9 C10 125.4(7) . . ?
C8 C9 C10 123.8(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 N5 107.6(7) . . ?
C13 C12 C11 129.3(8) . . ?
N5 C12 C11 123.1(9) . . ?
C12 C13 C14 106.0(7) . . ?
C12 C13 H13A 127.0 . . ?
C14 C13 H13A 127.0 . . ?
N6 C14 C13 110.6(7) . . ?
N6 C14 C15 123.8(7) . . ?
C13 C14 C15 125.5(7) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C20 C16 C17 109.5(7) . . ?
C20 C16 Er1 75.2(4) . . ?
C17 C16 Er1 74.5(4) . . ?
C20 C16 H16A 125.2 . . ?
C17 C16 H16A 125.2 . . ?
Er1 C16 H16A 117.0 . . ?
C16 C17 C18 106.5(7) . . ?
C16 C17 Er1 75.2(4) . . ?
C18 C17 Er1 74.0(4) . . ?
C16 C17 H17A 126.8 . . ?
C18 C17 H17A 126.8 . . ?
Er1 C17 H17A 116.3 . . ?
C19 C18 C17 107.5(7) . . ?
C19 C18 Er1 75.5(4) . . ?
C17 C18 Er1 75.3(4) . . ?
C19 C18 H18A 126.2 . . ?
C17 C18 H18A 126.2 . . ?
Er1 C18 H18A 115.2 . . ?
C20 C19 C18 109.1(8) . . ?
C20 C19 Er1 75.5(4) . . ?
C18 C19 Er1 74.1(4) . . ?
C20 C19 H19A 125.4 . . ?
C18 C19 H19A 125.4 . . ?
Er1 C19 H19A 116.9 . . ?
C16 C20 C19 107.3(7) . . ?
C16 C20 Er1 75.0(4) . . ?
C19 C20 Er1 74.6(4) . . ?
C16 C20 H20B 126.3 . . ?
C19 C20 H20B 126.3 . . ?
Er1 C20 H20B 116.3 . . ?
N21 C21 C26 107.5(5) . . ?
N21 C21 C22 131.5(6) . . ?
C26 C21 C22 120.9(6) . . ?
C23 C22 C21 117.7(7) . . ?
C23 C22 H22A 121.1 . . ?
C21 C22 H22A 121.1 . . ?
C22 C23 C24 121.2(7) . . ?
C22 C23 H23B 119.4 . . ?
C24 C23 H23B 119.4 . . ?
C25 C24 C23 122.3(7) . . ?
C25 C24 H24A 118.9 . . ?
C23 C24 H24A 118.9 . . ?
C24 C25 C26 116.9(7) . . ?
C24 C25 H25A 121.6 . . ?
C26 C25 H25A 121.6 . . ?
N19 C26 C25 131.9(6) . . ?
N19 C26 C21 107.1(5) . . ?
C25 C26 C21 121.0(6) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 C29 107.8(7) . . ?
N7 C28 C27 123.4(7) . . ?
C29 C28 C27 128.9(8) . . ?
C28 C29 C30 107.1(7) . . ?
C28 C29 H29A 126.5 . . ?
C30 C29 H29A 126.5 . . ?
N8 C30 C29 110.1(6) . . ?
N8 C30 C31 124.6(7) . . ?
C29 C30 C31 125.4(7) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N9 C33 C34 105.6(7) . . ?
N9 C33 C32 126.1(8) . . ?
C34 C33 C32 128.2(8) . . ?
C35 C34 C33 106.9(7) . . ?
C35 C34 H34A 126.5 . . ?
C33 C34 H34A 126.5 . . ?
N10 C35 C34 110.5(8) . . ?
N10 C35 C36 123.7(7) . . ?
C34 C35 C36 125.8(7) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N11 C38 C39 107.2(6) . . ?
N11 C38 C37 122.6(7) . . ?
C39 C38 C37 130.1(7) . . ?
C38 C39 C40 108.3(7) . . ?
C38 C39 H39A 125.9 . . ?
C40 C39 H39A 125.9 . . ?
N12 C40 C39 108.6(7) . . ?
N12 C40 C41 121.9(7) . . ?
C39 C40 C41 129.5(7) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C46 C42 C43 110.2(7) . . ?
C46 C42 Er2 75.8(4) . . ?
C43 C42 Er2 74.1(4) . . ?
C46 C42 H42A 124.9 . . ?
C43 C42 H42A 124.9 . . ?
Er2 C42 H42A 116.9 . . ?
C42 C43 C44 104.7(7) . . ?
C42 C43 Er2 75.6(4) . . ?
C44 C43 Er2 73.0(4) . . ?
C42 C43 H43A 127.6 . . ?
C44 C43 H43A 127.6 . . ?
Er2 C43 H43A 116.3 . . ?
C45 C44 C43 109.5(7) . . ?
C45 C44 Er2 76.9(5) . . ?
C43 C44 Er2 76.1(4) . . ?
C45 C44 H44A 125.3 . . ?
C43 C44 H44A 125.3 . . ?
Er2 C44 H44A 113.8 . . ?
C44 C45 C46 108.3(7) . . ?
C44 C45 Er2 73.1(4) . . ?
C46 C45 Er2 76.1(4) . . ?
C44 C45 H45A 125.9 . . ?
C46 C45 H45A 125.9 . . ?
Er2 C45 H45A 116.9 . . ?
C42 C46 C45 107.3(7) . . ?
C42 C46 Er2 74.6(4) . . ?
C45 C46 Er2 74.0(4) . . ?
C42 C46 H46A 126.4 . . ?
C45 C46 H46A 126.4 . . ?
Er2 C46 H46A 117.2 . . ?
N24 C47 C52 108.9(6) . . ?
N24 C47 C48 131.8(7) . . ?
C52 C47 C48 119.3(6) . . ?
C49 C48 C47 116.3(7) . . ?
C49 C48 H48A 121.9 . . ?
C47 C48 H48A 121.9 . . ?
C48 C49 C50 124.6(7) . . ?
C48 C49 H49A 117.7 . . ?
C50 C49 H49A 117.7 . . ?
C49 C50 C51 119.8(7) . . ?
C49 C50 H50A 120.1 . . ?
C51 C50 H50A 120.1 . . ?
C52 C51 C50 117.5(7) . . ?
C52 C51 H51A 121.3 . . ?
C50 C51 H51A 121.3 . . ?
C51 C52 C47 122.4(6) . . ?
C51 C52 N22 131.0(6) . . ?
C47 C52 N22 106.6(6) . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N13 C54 C55 107.3(7) . . ?
N13 C54 C53 122.2(8) . . ?
C55 C54 C53 130.3(8) . . ?
C56 C55 C54 107.6(8) . . ?
C56 C55 H55A 126.2 . . ?
C54 C55 H55A 126.2 . . ?
C55 C56 N14 109.9(7) . . ?
C55 C56 C57 128.2(8) . . ?
N14 C56 C57 121.9(7) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 N15 106.2(8) . . ?
C60 C59 C58 130.8(8) . . ?
N15 C59 C58 122.9(8) . . ?
C59 C60 C61 106.7(8) . . ?
C59 C60 H60A 126.6 . . ?
C61 C60 H60A 126.6 . . ?
N16 C61 C60 111.0(7) . . ?
N16 C61 C62 123.7(7) . . ?
C60 C61 C62 125.2(7) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N17 C64 C65 109.4(7) . . ?
N17 C64 C63 123.0(7) . . ?
C65 C64 C63 127.4(8) . . ?
C64 C65 C66 104.5(6) . . ?
C64 C65 H65A 127.8 . . ?
C66 C65 H65A 127.8 . . ?
N18 C66 C65 109.7(6) . . ?
N18 C66 C67 126.3(7) . . ?
C65 C66 C67 124.1(6) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C72 C68 C69 106.9(8) . . ?
C72 C68 Er3 73.4(5) . . ?
C69 C68 Er3 76.7(4) . . ?
C72 C68 H68A 126.5 . . ?
C69 C68 H68A 126.5 . . ?
Er3 C68 H68A 115.6 . . ?
C68 C69 C70 106.0(7) . . ?
C68 C69 Er3 72.6(4) . . ?
C70 C69 Er3 76.2(4) . . ?
C68 C69 H69A 127.0 . . ?
C70 C69 H69A 127.0 . . ?
Er3 C69 H69A 116.5 . . ?
C71 C70 C69 108.0(8) . . ?
C71 C70 Er3 72.3(5) . . ?
C69 C70 Er3 73.2(4) . . ?
C71 C70 H70A 126.0 . . ?
C69 C70 H70A 126.0 . . ?
Er3 C70 H70A 120.3 . . ?
C72 C71 C70 107.6(8) . . ?
C72 C71 Er3 72.8(5) . . ?
C70 C71 Er3 78.2(5) . . ?
C72 C71 H71A 126.2 . . ?
C70 C71 H71A 126.2 . . ?
Er3 C71 H71A 115.1 . . ?
C71 C72 C68 111.4(8) . . ?
C71 C72 Er3 77.3(5) . . ?
C68 C72 Er3 76.4(5) . . ?
C71 C72 H72A 124.3 . . ?
C68 C72 H72A 124.3 . . ?
Er3 C72 H72A 113.7 . . ?
C78 C73 N27 108.0(6) . . ?
C78 C73 C74 121.9(6) . . ?
N27 C73 C74 130.1(6) . . ?
C75 C74 C73 115.1(7) . . ?
C75 C74 H74A 122.4 . . ?
C73 C74 H74A 122.4 . . ?
C74 C75 C76 123.1(7) . . ?
C74 C75 H75A 118.5 . . ?
C76 C75 H75A 118.5 . . ?
C77 C76 C75 122.3(7) . . ?
C77 C76 H76A 118.9 . . ?
C75 C76 H76A 118.9 . . ?
C76 C77 C78 116.7(7) . . ?
C76 C77 H77A 121.6 . . ?
C78 C77 H77A 121.6 . . ?
N25 C78 C73 107.7(6) . . ?
N25 C78 C77 131.5(6) . . ?
C73 C78 C77 120.8(6) . . ?
C82 O1 C79 104.3(10) . . ?
C80 C79 O1 106.0(11) . . ?
C80 C79 H79A 110.5 . . ?
O1 C79 H79A 110.5 . . ?
C80 C79 H79B 110.5 . . ?
O1 C79 H79B 110.5 . . ?
H79A C79 H79B 108.7 . . ?
C81 C80 C79 106.9(12) . . ?
C81 C80 H80A 110.3 . . ?
C79 C80 H80A 110.3 . . ?
C81 C80 H80B 110.3 . . ?
C79 C80 H80B 110.3 . . ?
H80A C80 H80B 108.6 . . ?
C82 C81 C80 108.3(12) . . ?
C82 C81 H81A 110.0 . . ?
C80 C81 H81A 110.0 . . ?
C82 C81 H81B 110.0 . . ?
C80 C81 H81B 110.0 . . ?
H81A C81 H81B 108.4 . . ?
C81 C82 O1 107.7(12) . . ?
C81 C82 H82A 110.2 . . ?
O1 C82 H82A 110.2 . . ?
C81 C82 H82B 110.2 . . ?
O1 C82 H82B 110.2 . . ?
H82A C82 H82B 108.5 . . ?
C83 O2 C86 100.0(11) . . ?
C84 C83 O2 110.4(14) . . ?
C84 C83 H83A 109.6 . . ?
O2 C83 H83A 109.6 . . ?
C84 C83 H83B 109.6 . . ?
O2 C83 H83B 109.6 . . ?
H83A C83 H83B 108.1 . . ?
C83 C84 C85 98.9(14) . . ?
C83 C84 H84A 112.0 . . ?
C85 C84 H84A 112.0 . . ?
C83 C84 H84B 112.0 . . ?
C85 C84 H84B 112.0 . . ?
H84A C84 H84B 109.7 . . ?
C86 C85 C84 104.9(14) . . ?
C86 C85 H85A 110.8 . . ?
C84 C85 H85A 110.8 . . ?
C86 C85 H85B 110.8 . . ?
C84 C85 H85B 110.8 . . ?
H85A C85 H85B 108.8 . . ?
C85 C86 O2 106.9(13) . . ?
C85 C86 H86A 110.3 . . ?
O2 C86 H86A 110.3 . . ?
C85 C86 H86B 110.3 . . ?
O2 C86 H86B 110.3 . . ?
H86A C86 H86B 108.6 . . ?
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
Er1 N19 2.431(5) . ?
Er1 N27 2.431(5) . ?
Er1 N6 2.457(5) . ?
Er1 N2 2.489(5) . ?
Er1 N4 2.502(6) . ?
Er1 C18 2.633(6) . ?
Er1 C17 2.650(7) . ?
Er1 C19 2.651(7) . ?
Er1 C16 2.659(7) . ?
Er1 C20 2.662(7) . ?
Er2 N22 2.411(6) . ?
Er2 N21 2.427(5) . ?
Er2 N12 2.449(5) . ?
Er2 N10 2.465(6) . ?
Er2 N8 2.481(6) . ?
Er2 C44 2.617(7) . ?
Er2 C43 2.657(7) . ?
Er2 C45 2.664(7) . ?
Er2 C42 2.675(7) . ?
Er2 C46 2.691(7) . ?
Er3 N24 2.436(5) . ?
Er3 N25 2.441(5) . ?
Er3 N16 2.456(6) . ?
Er3 N14 2.467(5) . ?
Er3 N18 2.488(6) . ?
Er3 C72 2.601(8) . ?
Er3 C68 2.638(7) . ?
Er3 C71 2.656(9) . ?
Er3 C69 2.691(7) . ?
Er3 C70 2.729(8) . ?
B1 N1 1.517(10) . ?
B1 N3 1.527(10) . ?
B1 N5 1.539(10) . ?
B1 H1B 1.07(2) . ?
B2 N11 1.516(10) . ?
B2 N9 1.521(10) . ?
B2 N7 1.566(10) . ?
B2 H2B 1.09(2) . ?
B3 N17 1.537(9) . ?
B3 N13 1.543(10) . ?
B3 N15 1.546(10) . ?
B3 H3B 1.08(2) . ?
N1 C2 1.336(9) . ?
N1 N2 1.378(7) . ?
N2 C4 1.322(8) . ?
N3 C7 1.350(9) . ?
N3 N4 1.369(7) . ?
N4 C9 1.307(8) . ?
N5 N6 1.349(7) . ?
N5 C12 1.357(9) . ?
N6 C14 1.337(9) . ?
N7 C28 1.333(9) . ?
N7 N8 1.381(7) . ?
N8 C30 1.336(8) . ?
N9 C33 1.343(9) . ?
N9 N10 1.368(8) . ?
N10 C35 1.328(9) . ?
N11 C38 1.352(8) . ?
N11 N12 1.389(7) . ?
N12 C40 1.352(8) . ?
N13 C54 1.340(9) . ?
N13 N14 1.377(7) . ?
N14 C56 1.360(9) . ?
N15 N16 1.348(7) . ?
N15 C59 1.380(9) . ?
N16 C61 1.337(8) . ?
N17 C64 1.327(8) . ?
N17 N18 1.365(7) . ?
N18 C66 1.315(8) . ?
N19 N20 1.331(7) . ?
N19 C26 1.344(8) . ?
N20 N21 1.328(7) . ?
N20 H20A 0.8600 . ?
N21 C21 1.366(8) . ?
N22 N23 1.328(7) . ?
N22 C52 1.407(8) . ?
N23 N24 1.348(7) . ?
N23 H23A 0.8600 . ?
N24 C47 1.368(8) . ?
N25 N26 1.318(7) . ?
N25 C78 1.363(8) . ?
N26 N27 1.337(7) . ?
N26 H26A 0.8600 . ?
N27 C73 1.400(8) . ?
C1 C2 1.515(10) . ?
C1 H1A 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C2 C3 1.341(10) . ?
C3 C4 1.378(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.487(10) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.504(10) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.360(10) . ?
C8 C9 1.401(9) . ?
C8 H8A 0.9300 . ?
C9 C10 1.496(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.488(11) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.352(11) . ?
C13 C14 1.373(10) . ?
C13 H13A 0.9300 . ?
C14 C15 1.504(11) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C20 1.368(10) . ?
C16 C17 1.389(10) . ?
C16 H16A 0.9300 . ?
C17 C18 1.397(10) . ?
C17 H17A 0.9300 . ?
C18 C19 1.382(10) . ?
C18 H18A 0.9300 . ?
C19 C20 1.372(10) . ?
C19 H19A 0.9300 . ?
C20 H20B 0.9300 . ?
C21 C26 1.399(8) . ?
C21 C22 1.404(9) . ?
C22 C23 1.366(9) . ?
C22 H22A 0.9300 . ?
C23 C24 1.388(11) . ?
C23 H23B 0.9300 . ?
C24 C25 1.387(10) . ?
C24 H24A 0.9300 . ?
C25 C26 1.394(9) . ?
C25 H25A 0.9300 . ?
C27 C28 1.520(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.348(10) . ?
C29 C30 1.370(10) . ?
C29 H29A 0.9300 . ?
C30 C31 1.480(9) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.466(12) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.397(11) . ?
C34 C35 1.360(10) . ?
C34 H34A 0.9300 . ?
C35 C36 1.513(11) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.487(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.360(10) . ?
C39 C40 1.380(10) . ?
C39 H39A 0.9300 . ?
C40 C41 1.464(10) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C46 1.371(10) . ?
C42 C43 1.392(10) . ?
C42 H42A 0.9300 . ?
C43 C44 1.406(10) . ?
C43 H43A 0.9300 . ?
C44 C45 1.365(10) . ?
C44 H44A 0.9300 . ?
C45 C46 1.381(10) . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C47 C52 1.389(9) . ?
C47 C48 1.437(9) . ?
C48 C49 1.334(10) . ?
C48 H48A 0.9300 . ?
C49 C50 1.377(10) . ?
C49 H49A 0.9300 . ?
C50 C51 1.390(9) . ?
C50 H50A 0.9300 . ?
C51 C52 1.372(9) . ?
C51 H51A 0.9300 . ?
C53 C54 1.500(11) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.370(11) . ?
C55 C56 1.342(10) . ?
C55 H55A 0.9300 . ?
C56 C57 1.511(11) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C59 1.465(12) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C60 1.361(11) . ?
C60 C61 1.368(11) . ?
C60 H60A 0.9300 . ?
C61 C62 1.496(10) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 C64 1.538(10) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.350(9) . ?
C65 C66 1.421(9) . ?
C65 H65A 0.9300 . ?
C66 C67 1.471(9) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C72 1.363(11) . ?
C68 C69 1.409(10) . ?
C68 H68A 0.9300 . ?
C69 C70 1.431(10) . ?
C69 H69A 0.9300 . ?
C70 C71 1.374(10) . ?
C70 H70A 0.9300 . ?
C71 C72 1.354(11) . ?
C71 H71A 0.9300 . ?
C72 H72A 0.9300 . ?
C73 C78 1.384(9) . ?
C73 C74 1.416(8) . ?
C74 C75 1.360(10) . ?
C74 H74A 0.9300 . ?
C75 C76 1.379(10) . ?
C75 H75A 0.9300 . ?
C76 C77 1.360(9) . ?
C76 H76A 0.9300 . ?
C77 C78 1.395(9) . ?
C77 H77A 0.9300 . ?
O1 C82 1.462(14) . ?
O1 C79 1.500(13) . ?
C79 C80 1.464(13) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C80 C81 1.418(14) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C82 1.384(13) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
O2 C83 1.477(15) . ?
O2 C86 1.500(15) . ?
C83 C84 1.442(15) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 C85 1.449(15) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 C86 1.412(15) . ?
C85 H85A 0.9700 . ?
C85 H85B 0.9700 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 B1 N1 C2 111.5(8) . . . . ?
N5 B1 N1 C2 -125.2(8) . . . . ?
N3 B1 N1 N2 -62.2(8) . . . . ?
N5 B1 N1 N2 61.0(9) . . . . ?
C2 N1 N2 C4 -2.0(8) . . . . ?
B1 N1 N2 C4 172.8(7) . . . . ?
C2 N1 N2 Er1 -177.4(5) . . . . ?
B1 N1 N2 Er1 -2.5(8) . . . . ?
N19 Er1 N2 C4 -47.8(7) . . . . ?
N27 Er1 N2 C4 -143.2(6) . . . . ?
N6 Er1 N2 C4 155.1(7) . . . . ?
N4 Er1 N2 C4 -128.0(7) . . . . ?
C18 Er1 N2 C4 33.6(8) . . . . ?
C17 Er1 N2 C4 29.7(7) . . . . ?
C19 Er1 N2 C4 70.2(8) . . . . ?
C16 Er1 N2 C4 56.6(7) . . . . ?
C20 Er1 N2 C4 79.8(7) . . . . ?
N19 Er1 N2 N1 125.9(5) . . . . ?
N27 Er1 N2 N1 30.5(7) . . . . ?
N6 Er1 N2 N1 -31.2(5) . . . . ?
N4 Er1 N2 N1 45.7(5) . . . . ?
C18 Er1 N2 N1 -152.7(4) . . . . ?
C17 Er1 N2 N1 -156.6(5) . . . . ?
C19 Er1 N2 N1 -116.2(5) . . . . ?
C16 Er1 N2 N1 -129.7(5) . . . . ?
C20 Er1 N2 N1 -106.5(5) . . . . ?
N1 B1 N3 C7 -124.0(7) . . . . ?
N5 B1 N3 C7 110.5(8) . . . . ?
N1 B1 N3 N4 56.5(8) . . . . ?
N5 B1 N3 N4 -69.0(8) . . . . ?
C7 N3 N4 C9 1.9(7) . . . . ?
B1 N3 N4 C9 -178.5(6) . . . . ?
C7 N3 N4 Er1 -168.6(4) . . . . ?
B1 N3 N4 Er1 11.1(8) . . . . ?
N19 Er1 N4 C9 51.8(6) . . . . ?
N27 Er1 N4 C9 -44.6(6) . . . . ?
N6 Er1 N4 C9 -130.6(7) . . . . ?
N2 Er1 N4 C9 142.5(7) . . . . ?
C18 Er1 N4 C9 4.6(10) . . . . ?
C17 Er1 N4 C9 82.7(8) . . . . ?
C19 Er1 N4 C9 -74.6(8) . . . . ?
C16 Er1 N4 C9 151.8(6) . . . . ?
C20 Er1 N4 C9 -143.7(6) . . . . ?
N19 Er1 N4 N3 -141.0(5) . . . . ?
N27 Er1 N4 N3 122.6(4) . . . . ?
N6 Er1 N4 N3 36.7(4) . . . . ?
N2 Er1 N4 N3 -50.2(4) . . . . ?
C18 Er1 N4 N3 171.9(5) . . . . ?
C17 Er1 N4 N3 -110.0(6) . . . . ?
C19 Er1 N4 N3 92.6(6) . . . . ?
C16 Er1 N4 N3 -41.0(7) . . . . ?
C20 Er1 N4 N3 23.6(7) . . . . ?
N1 B1 N5 N6 -72.4(9) . . . . ?
N3 B1 N5 N6 50.7(9) . . . . ?
N1 B1 N5 C12 120.5(8) . . . . ?
N3 B1 N5 C12 -116.4(8) . . . . ?
C12 N5 N6 C14 1.9(8) . . . . ?
B1 N5 N6 C14 -167.2(7) . . . . ?
C12 N5 N6 Er1 -172.1(5) . . . . ?
B1 N5 N6 Er1 18.9(8) . . . . ?
N19 Er1 N6 C14 141.7(7) . . . . ?
N27 Er1 N6 C14 55.6(7) . . . . ?
N2 Er1 N6 C14 -148.7(7) . . . . ?
N4 Er1 N6 C14 136.1(7) . . . . ?
C18 Er1 N6 C14 -25.1(8) . . . . ?
C17 Er1 N6 C14 -61.2(8) . . . . ?
C19 Er1 N6 C14 -23.4(7) . . . . ?
C16 Er1 N6 C14 -72.1(7) . . . . ?
C20 Er1 N6 C14 -50.4(7) . . . . ?
N19 Er1 N6 N5 -46.5(8) . . . . ?
N27 Er1 N6 N5 -132.6(5) . . . . ?
N2 Er1 N6 N5 23.1(5) . . . . ?
N4 Er1 N6 N5 -52.1(5) . . . . ?
C18 Er1 N6 N5 146.7(5) . . . . ?
C17 Er1 N6 N5 110.6(5) . . . . ?
C19 Er1 N6 N5 148.4(5) . . . . ?
C16 Er1 N6 N5 99.6(5) . . . . ?
C20 Er1 N6 N5 121.4(5) . . . . ?
N11 B2 N7 C28 -120.8(8) . . . . ?
N9 B2 N7 C28 112.9(8) . . . . ?
N11 B2 N7 N8 65.7(8) . . . . ?
N9 B2 N7 N8 -60.7(8) . . . . ?
C28 N7 N8 C30 0.6(7) . . . . ?
B2 N7 N8 C30 175.3(6) . . . . ?
C28 N7 N8 Er2 -179.5(5) . . . . ?
B2 N7 N8 Er2 -4.7(7) . . . . ?
N22 Er2 N8 C30 48.8(6) . . . . ?
N21 Er2 N8 C30 -47.9(6) . . . . ?
N12 Er2 N8 C30 137.9(7) . . . . ?
N10 Er2 N8 C30 -133.9(7) . . . . ?
C44 Er2 N8 C30 1.0(10) . . . . ?
C43 Er2 N8 C30 78.5(8) . . . . ?
C45 Er2 N8 C30 -75.4(8) . . . . ?
C42 Er2 N8 C30 148.5(6) . . . . ?
C46 Er2 N8 C30 -145.2(6) . . . . ?
N22 Er2 N8 N7 -131.1(4) . . . . ?
N21 Er2 N8 N7 132.2(4) . . . . ?
N12 Er2 N8 N7 -42.0(4) . . . . ?
N10 Er2 N8 N7 46.1(4) . . . . ?
C44 Er2 N8 N7 -179.0(5) . . . . ?
C43 Er2 N8 N7 -101.4(6) . . . . ?
C45 Er2 N8 N7 104.6(6) . . . . ?
C42 Er2 N8 N7 -31.4(7) . . . . ?
C46 Er2 N8 N7 34.8(7) . . . . ?
N11 B2 N9 C33 129.9(8) . . . . ?
N7 B2 N9 C33 -106.0(8) . . . . ?
N11 B2 N9 N10 -62.1(8) . . . . ?
N7 B2 N9 N10 62.0(9) . . . . ?
C33 N9 N10 C35 -2.1(8) . . . . ?
B2 N9 N10 C35 -171.7(6) . . . . ?
C33 N9 N10 Er2 173.4(5) . . . . ?
B2 N9 N10 Er2 3.8(8) . . . . ?
N22 Er2 N10 C35 134.1(7) . . . . ?
N21 Er2 N10 C35 49.4(7) . . . . ?
N12 Er2 N10 C35 -156.3(7) . . . . ?
N8 Er2 N10 C35 127.9(7) . . . . ?
C44 Er2 N10 C35 -32.6(8) . . . . ?
C43 Er2 N10 C35 -69.2(7) . . . . ?
C45 Er2 N10 C35 -30.6(7) . . . . ?
C42 Er2 N10 C35 -79.3(7) . . . . ?
C46 Er2 N10 C35 -57.5(7) . . . . ?
N22 Er2 N10 N9 -39.7(7) . . . . ?
N21 Er2 N10 N9 -124.4(5) . . . . ?
N12 Er2 N10 N9 29.8(5) . . . . ?
N8 Er2 N10 N9 -45.9(5) . . . . ?
C44 Er2 N10 N9 153.5(4) . . . . ?
C43 Er2 N10 N9 117.0(5) . . . . ?
C45 Er2 N10 N9 155.6(5) . . . . ?
C42 Er2 N10 N9 106.8(5) . . . . ?
C46 Er2 N10 N9 128.7(5) . . . . ?
N9 B2 N11 C38 -115.7(8) . . . . ?
N7 B2 N11 C38 120.6(7) . . . . ?
N9 B2 N11 N12 73.0(8) . . . . ?
N7 B2 N11 N12 -50.7(9) . . . . ?
C38 N11 N12 C40 -3.3(7) . . . . ?
B2 N11 N12 C40 169.4(7) . . . . ?
C38 N11 N12 Er2 167.3(4) . . . . ?
B2 N11 N12 Er2 -20.0(8) . . . . ?
N22 Er2 N12 C40 -59.1(7) . . . . ?
N21 Er2 N12 C40 -150.0(6) . . . . ?
N10 Er2 N12 C40 145.3(7) . . . . ?
N8 Er2 N12 C40 -138.1(7) . . . . ?
C44 Er2 N12 C40 22.9(8) . . . . ?
C43 Er2 N12 C40 19.4(7) . . . . ?
C45 Er2 N12 C40 58.8(7) . . . . ?
C42 Er2 N12 C40 46.9(7) . . . . ?
C46 Er2 N12 C40 69.3(7) . . . . ?
N22 Er2 N12 N11 133.8(5) . . . . ?
N21 Er2 N12 N11 42.9(7) . . . . ?
N10 Er2 N12 N11 -21.8(4) . . . . ?
N8 Er2 N12 N11 54.8(4) . . . . ?
C44 Er2 N12 N11 -144.2(4) . . . . ?
C43 Er2 N12 N11 -147.7(5) . . . . ?
C45 Er2 N12 N11 -108.3(5) . . . . ?
C42 Er2 N12 N11 -120.2(5) . . . . ?
C46 Er2 N12 N11 -97.8(5) . . . . ?
N17 B3 N13 C54 119.9(8) . . . . ?
N15 B3 N13 C54 -118.5(8) . . . . ?
N17 B3 N13 N14 -46.6(8) . . . . ?
N15 B3 N13 N14 75.0(7) . . . . ?
C54 N13 N14 C56 -0.7(7) . . . . ?
B3 N13 N14 C56 168.0(6) . . . . ?
C54 N13 N14 Er3 167.0(5) . . . . ?
B3 N13 N14 Er3 -24.3(7) . . . . ?
N24 Er3 N14 C56 -156.8(6) . . . . ?
N25 Er3 N14 C56 -61.9(6) . . . . ?
N16 Er3 N14 C56 143.0(6) . . . . ?
N18 Er3 N14 C56 -141.9(7) . . . . ?
C72 Er3 N14 C56 18.4(7) . . . . ?
C68 Er3 N14 C56 53.3(7) . . . . ?
C71 Er3 N14 C56 15.7(6) . . . . ?
C69 Er3 N14 C56 65.5(7) . . . . ?
C70 Er3 N14 C56 42.5(6) . . . . ?
N24 Er3 N14 N13 40.4(6) . . . . ?
N25 Er3 N14 N13 135.4(4) . . . . ?
N16 Er3 N14 N13 -19.7(4) . . . . ?
N18 Er3 N14 N13 55.3(4) . . . . ?
C72 Er3 N14 N13 -144.3(4) . . . . ?
C68 Er3 N14 N13 -109.4(5) . . . . ?
C71 Er3 N14 N13 -147.0(4) . . . . ?
C69 Er3 N14 N13 -97.2(4) . . . . ?
C70 Er3 N14 N13 -120.2(4) . . . . ?
N17 B3 N15 N16 61.9(8) . . . . ?
N13 B3 N15 N16 -59.4(8) . . . . ?
N17 B3 N15 C59 -110.8(8) . . . . ?
N13 B3 N15 C59 127.9(7) . . . . ?
C59 N15 N16 C61 -1.8(8) . . . . ?
B3 N15 N16 C61 -175.5(6) . . . . ?
C59 N15 N16 Er3 174.2(5) . . . . ?
B3 N15 N16 Er3 0.5(8) . . . . ?
N24 Er3 N16 C61 48.1(7) . . . . ?
N25 Er3 N16 C61 141.0(6) . . . . ?
N14 Er3 N16 C61 -153.6(7) . . . . ?
N18 Er3 N16 C61 129.8(7) . . . . ?
C72 Er3 N16 C61 -33.1(7) . . . . ?
C68 Er3 N16 C61 -29.0(7) . . . . ?
C71 Er3 N16 C61 -69.4(7) . . . . ?
C69 Er3 N16 C61 -56.0(7) . . . . ?
C70 Er3 N16 C61 -79.0(7) . . . . ?
N24 Er3 N16 N15 -126.5(5) . . . . ?
N25 Er3 N16 N15 -33.6(7) . . . . ?
N14 Er3 N16 N15 31.8(5) . . . . ?
N18 Er3 N16 N15 -44.8(4) . . . . ?
C72 Er3 N16 N15 152.3(5) . . . . ?
C68 Er3 N16 N15 156.4(5) . . . . ?
C71 Er3 N16 N15 116.0(5) . . . . ?
C69 Er3 N16 N15 129.4(5) . . . . ?
C70 Er3 N16 N15 106.4(5) . . . . ?
N13 B3 N17 C64 -108.0(8) . . . . ?
N15 B3 N17 C64 128.5(7) . . . . ?
N13 B3 N17 N18 72.5(7) . . . . ?
N15 B3 N17 N18 -51.0(8) . . . . ?
C64 N17 N18 C66 -2.5(7) . . . . ?
B3 N17 N18 C66 177.1(6) . . . . ?
C64 N17 N18 Er3 164.2(4) . . . . ?
B3 N17 N18 Er3 -16.2(7) . . . . ?
N24 Er3 N18 C66 -59.0(6) . . . . ?
N25 Er3 N18 C66 40.6(6) . . . . ?
N16 Er3 N18 C66 -144.6(6) . . . . ?
N14 Er3 N18 C66 127.3(6) . . . . ?
C72 Er3 N18 C66 -3.8(10) . . . . ?
C68 Er3 N18 C66 -84.1(8) . . . . ?
C71 Er3 N18 C66 70.6(8) . . . . ?
C69 Er3 N18 C66 -156.7(6) . . . . ?
C70 Er3 N18 C66 136.3(6) . . . . ?
N24 Er3 N18 N17 138.6(4) . . . . ?
N25 Er3 N18 N17 -121.7(4) . . . . ?
N16 Er3 N18 N17 53.0(4) . . . . ?
N14 Er3 N18 N17 -35.0(4) . . . . ?
C72 Er3 N18 N17 -166.2(6) . . . . ?
C68 Er3 N18 N17 113.6(6) . . . . ?
C71 Er3 N18 N17 -91.8(6) . . . . ?
C69 Er3 N18 N17 40.9(7) . . . . ?
C70 Er3 N18 N17 -26.1(7) . . . . ?
N27 Er1 N19 N20 -58.6(5) . . . . ?
N6 Er1 N19 N20 -142.3(5) . . . . ?
N2 Er1 N19 N20 149.1(5) . . . . ?
N4 Er1 N19 N20 -136.7(5) . . . . ?
C18 Er1 N19 N20 26.2(5) . . . . ?
C17 Er1 N19 N20 56.7(5) . . . . ?
C19 Er1 N19 N20 21.4(5) . . . . ?
C16 Er1 N19 N20 72.4(5) . . . . ?
C20 Er1 N19 N20 52.6(5) . . . . ?
N27 Er1 N19 C26 127.2(6) . . . . ?
N6 Er1 N19 C26 43.5(9) . . . . ?
N2 Er1 N19 C26 -25.1(6) . . . . ?
N4 Er1 N19 C26 49.1(6) . . . . ?
C18 Er1 N19 C26 -148.0(7) . . . . ?
C17 Er1 N19 C26 -117.5(7) . . . . ?
C19 Er1 N19 C26 -152.8(6) . . . . ?
C16 Er1 N19 C26 -101.8(7) . . . . ?
C20 Er1 N19 C26 -121.6(6) . . . . ?
C26 N19 N20 N21 -2.8(7) . . . . ?
Er1 N19 N20 N21 -178.5(4) . . . . ?
N19 N20 N21 C21 2.0(7) . . . . ?
N19 N20 N21 Er2 173.3(4) . . . . ?
N22 Er2 N21 N20 64.4(5) . . . . ?
N12 Er2 N21 N20 153.3(4) . . . . ?
N10 Er2 N21 N20 -141.7(5) . . . . ?
N8 Er2 N21 N20 141.6(5) . . . . ?
C44 Er2 N21 N20 -20.6(5) . . . . ?
C43 Er2 N21 N20 -14.8(5) . . . . ?
C45 Er2 N21 N20 -50.0(5) . . . . ?
C42 Er2 N21 N20 -48.1(6) . . . . ?
C46 Er2 N21 N20 -67.2(5) . . . . ?
N22 Er2 N21 C21 -127.1(6) . . . . ?
N12 Er2 N21 C21 -38.2(8) . . . . ?
N10 Er2 N21 C21 26.8(6) . . . . ?
N8 Er2 N21 C21 -50.0(6) . . . . ?
C44 Er2 N21 C21 147.8(6) . . . . ?
C43 Er2 N21 C21 153.7(6) . . . . ?
C45 Er2 N21 C21 118.4(6) . . . . ?
C42 Er2 N21 C21 120.3(6) . . . . ?
C46 Er2 N21 C21 101.3(6) . . . . ?
N21 Er2 N22 N23 -59.8(5) . . . . ?
N12 Er2 N22 N23 148.8(5) . . . . ?
N10 Er2 N22 N23 -142.0(4) . . . . ?
N8 Er2 N22 N23 -135.9(5) . . . . ?
C44 Er2 N22 N23 26.6(5) . . . . ?
C43 Er2 N22 N23 57.1(5) . . . . ?
C45 Er2 N22 N23 21.1(5) . . . . ?
C42 Er2 N22 N23 72.5(5) . . . . ?
C46 Er2 N22 N23 52.5(5) . . . . ?
N21 Er2 N22 C52 114.5(6) . . . . ?
N12 Er2 N22 C52 -37.0(6) . . . . ?
N10 Er2 N22 C52 32.2(8) . . . . ?
N8 Er2 N22 C52 38.4(6) . . . . ?
C44 Er2 N22 C52 -159.2(6) . . . . ?
C43 Er2 N22 C52 -128.7(6) . . . . ?
C45 Er2 N22 C52 -164.6(6) . . . . ?
C42 Er2 N22 C52 -113.3(6) . . . . ?
C46 Er2 N22 C52 -133.2(6) . . . . ?
C52 N22 N23 N24 0.5(7) . . . . ?
Er2 N22 N23 N24 176.3(4) . . . . ?
N22 N23 N24 C47 -0.3(7) . . . . ?
N22 N23 N24 Er3 177.0(4) . . . . ?
N25 Er3 N24 N23 62.8(4) . . . . ?
N16 Er3 N24 N23 -144.9(4) . . . . ?
N14 Er3 N24 N23 154.8(4) . . . . ?
N18 Er3 N24 N23 140.1(4) . . . . ?
C72 Er3 N24 N23 -21.1(4) . . . . ?
C68 Er3 N24 N23 -50.2(4) . . . . ?
C71 Er3 N24 N23 -17.0(5) . . . . ?
C69 Er3 N24 N23 -68.5(4) . . . . ?
C70 Er3 N24 N23 -49.2(5) . . . . ?
N25 Er3 N24 C47 -121.1(6) . . . . ?
N16 Er3 N24 C47 31.3(6) . . . . ?
N14 Er3 N24 C47 -29.1(8) . . . . ?
N18 Er3 N24 C47 -43.7(6) . . . . ?
C72 Er3 N24 C47 155.1(6) . . . . ?
C68 Er3 N24 C47 125.9(6) . . . . ?
C71 Er3 N24 C47 159.2(6) . . . . ?
C69 Er3 N24 C47 107.6(6) . . . . ?
C70 Er3 N24 C47 127.0(6) . . . . ?
N24 Er3 N25 N26 -58.5(5) . . . . ?
N16 Er3 N25 N26 -147.9(4) . . . . ?
N14 Er3 N25 N26 146.7(5) . . . . ?
N18 Er3 N25 N26 -136.9(5) . . . . ?
C72 Er3 N25 N26 27.1(5) . . . . ?
C68 Er3 N25 N26 21.2(5) . . . . ?
C71 Er3 N25 N26 56.5(5) . . . . ?
C69 Er3 N25 N26 53.4(5) . . . . ?
C70 Er3 N25 N26 72.7(5) . . . . ?
N24 Er3 N25 C78 118.4(6) . . . . ?
N16 Er3 N25 C78 29.0(8) . . . . ?
N14 Er3 N25 C78 -36.4(6) . . . . ?
N18 Er3 N25 C78 40.0(6) . . . . ?
C72 Er3 N25 C78 -156.0(6) . . . . ?
C68 Er3 N25 C78 -161.9(6) . . . . ?
C71 Er3 N25 C78 -126.6(6) . . . . ?
C69 Er3 N25 C78 -129.7(6) . . . . ?
C70 Er3 N25 C78 -110.4(6) . . . . ?
C78 N25 N26 N27 0.7(7) . . . . ?
Er3 N25 N26 N27 178.4(4) . . . . ?
N25 N26 N27 C73 -2.1(7) . . . . ?
N25 N26 N27 Er1 179.1(4) . . . . ?
N19 Er1 N27 N26 59.9(5) . . . . ?
N6 Er1 N27 N26 -144.6(5) . . . . ?
N2 Er1 N27 N26 153.7(4) . . . . ?
N4 Er1 N27 N26 138.8(5) . . . . ?
C18 Er1 N27 N26 -23.6(5) . . . . ?
C17 Er1 N27 N26 -18.4(5) . . . . ?
C19 Er1 N27 N26 -53.6(5) . . . . ?
C16 Er1 N27 N26 -51.1(5) . . . . ?
C20 Er1 N27 N26 -70.6(5) . . . . ?
N19 Er1 N27 C73 -118.4(6) . . . . ?
N6 Er1 N27 C73 37.0(6) . . . . ?
N2 Er1 N27 C73 -24.6(8) . . . . ?
N4 Er1 N27 C73 -39.5(6) . . . . ?
C18 Er1 N27 C73 158.1(6) . . . . ?
C17 Er1 N27 C73 163.3(6) . . . . ?
C19 Er1 N27 C73 128.1(6) . . . . ?
C16 Er1 N27 C73 130.5(6) . . . . ?
C20 Er1 N27 C73 111.1(6) . . . . ?
N2 N1 C2 C3 1.0(9) . . . . ?
B1 N1 C2 C3 -173.5(7) . . . . ?
N2 N1 C2 C1 -179.4(7) . . . . ?
B1 N1 C2 C1 6.2(13) . . . . ?
N1 C2 C3 C4 0.4(10) . . . . ?
C1 C2 C3 C4 -179.2(8) . . . . ?
N1 N2 C4 C3 2.3(8) . . . . ?
Er1 N2 C4 C3 176.5(5) . . . . ?
N1 N2 C4 C5 -176.2(7) . . . . ?
Er1 N2 C4 C5 -2.1(12) . . . . ?
C2 C3 C4 N2 -1.7(10) . . . . ?
C2 C3 C4 C5 176.7(8) . . . . ?
N4 N3 C7 C8 -1.1(8) . . . . ?
B1 N3 C7 C8 179.3(7) . . . . ?
N4 N3 C7 C6 179.9(7) . . . . ?
B1 N3 C7 C6 0.3(12) . . . . ?
N3 C7 C8 C9 -0.1(8) . . . . ?
C6 C7 C8 C9 178.9(7) . . . . ?
N3 N4 C9 C8 -2.0(8) . . . . ?
Er1 N4 C9 C8 166.2(5) . . . . ?
N3 N4 C9 C10 179.4(7) . . . . ?
Er1 N4 C9 C10 -12.4(11) . . . . ?
C7 C8 C9 N4 1.4(8) . . . . ?
C7 C8 C9 C10 -180.0(7) . . . . ?
N6 N5 C12 C13 -1.8(10) . . . . ?
B1 N5 C12 C13 166.4(8) . . . . ?
N6 N5 C12 C11 179.6(9) . . . . ?
B1 N5 C12 C11 -12.1(14) . . . . ?
N5 C12 C13 C14 1.0(10) . . . . ?
C11 C12 C13 C14 179.5(10) . . . . ?
N5 N6 C14 C13 -1.2(9) . . . . ?
Er1 N6 C14 C13 171.3(5) . . . . ?
N5 N6 C14 C15 177.5(7) . . . . ?
Er1 N6 C14 C15 -10.0(12) . . . . ?
C12 C13 C14 N6 0.1(10) . . . . ?
C12 C13 C14 C15 -178.5(8) . . . . ?
N19 Er1 C16 C20 -147.3(4) . . . . ?
N27 Er1 C16 C20 -40.5(6) . . . . ?
N6 Er1 C16 C20 46.5(5) . . . . ?
N2 Er1 C16 C20 127.9(5) . . . . ?
N4 Er1 C16 C20 118.8(5) . . . . ?
C18 Er1 C16 C20 -77.6(5) . . . . ?
C17 Er1 C16 C20 -115.6(7) . . . . ?
C19 Er1 C16 C20 -37.3(4) . . . . ?
N19 Er1 C16 C17 -31.7(5) . . . . ?
N27 Er1 C16 C17 75.1(6) . . . . ?
N6 Er1 C16 C17 162.1(5) . . . . ?
N2 Er1 C16 C17 -116.5(5) . . . . ?
N4 Er1 C16 C17 -125.6(5) . . . . ?
C18 Er1 C16 C17 38.1(4) . . . . ?
C19 Er1 C16 C17 78.3(5) . . . . ?
C20 Er1 C16 C17 115.6(7) . . . . ?
C20 C16 C17 C18 -0.3(8) . . . . ?
Er1 C16 C17 C18 -68.0(5) . . . . ?
C20 C16 C17 Er1 67.7(5) . . . . ?
N19 Er1 C17 C16 148.5(5) . . . . ?
N27 Er1 C17 C16 -122.7(5) . . . . ?
N6 Er1 C17 C16 -22.0(6) . . . . ?
N2 Er1 C17 C16 61.0(5) . . . . ?
N4 Er1 C17 C16 117.2(6) . . . . ?
C18 Er1 C17 C16 -112.4(7) . . . . ?
C19 Er1 C17 C16 -75.0(5) . . . . ?
C20 Er1 C17 C16 -35.7(5) . . . . ?
N19 Er1 C17 C18 -99.1(5) . . . . ?
N27 Er1 C17 C18 -10.3(5) . . . . ?
N6 Er1 C17 C18 90.4(5) . . . . ?
N2 Er1 C17 C18 173.4(5) . . . . ?
N4 Er1 C17 C18 -130.4(5) . . . . ?
C19 Er1 C17 C18 37.4(4) . . . . ?
C16 Er1 C17 C18 112.4(7) . . . . ?
C20 Er1 C17 C18 76.7(5) . . . . ?
C16 C17 C18 C19 -0.5(8) . . . . ?
Er1 C17 C18 C19 -69.3(5) . . . . ?
C16 C17 C18 Er1 68.8(5) . . . . ?
N19 Er1 C18 C19 -171.2(5) . . . . ?
N27 Er1 C18 C19 -76.4(5) . . . . ?
N6 Er1 C18 C19 3.3(6) . . . . ?
N2 Er1 C18 C19 105.1(5) . . . . ?
N4 Er1 C18 C19 -124.7(6) . . . . ?
C17 Er1 C18 C19 112.9(7) . . . . ?
C16 Er1 C18 C19 75.3(5) . . . . ?
C20 Er1 C18 C19 36.0(4) . . . . ?
N19 Er1 C18 C17 75.8(5) . . . . ?
N27 Er1 C18 C17 170.7(5) . . . . ?
N6 Er1 C18 C17 -109.6(5) . . . . ?
N2 Er1 C18 C17 -7.8(5) . . . . ?
N4 Er1 C18 C17 122.4(6) . . . . ?
C19 Er1 C18 C17 -112.9(7) . . . . ?
C16 Er1 C18 C17 -37.6(4) . . . . ?
C20 Er1 C18 C17 -76.9(5) . . . . ?
C17 C18 C19 C20 1.2(8) . . . . ?
Er1 C18 C19 C20 -68.0(5) . . . . ?
C17 C18 C19 Er1 69.2(5) . . . . ?
N19 Er1 C19 C20 124.7(5) . . . . ?
N27 Er1 C19 C20 -145.4(5) . . . . ?
N6 Er1 C19 C20 -62.0(5) . . . . ?
N2 Er1 C19 C20 19.5(6) . . . . ?
N4 Er1 C19 C20 -115.4(6) . . . . ?
C18 Er1 C19 C20 115.2(7) . . . . ?
C17 Er1 C19 C20 77.4(5) . . . . ?
C16 Er1 C19 C20 37.2(4) . . . . ?
N19 Er1 C19 C18 9.5(5) . . . . ?
N27 Er1 C19 C18 99.5(5) . . . . ?
N6 Er1 C19 C18 -177.2(5) . . . . ?
N2 Er1 C19 C18 -95.6(5) . . . . ?
N4 Er1 C19 C18 129.4(5) . . . . ?
C17 Er1 C19 C18 -37.8(4) . . . . ?
C16 Er1 C19 C18 -78.0(5) . . . . ?
C20 Er1 C19 C18 -115.2(7) . . . . ?
C17 C16 C20 C19 1.0(8) . . . . ?
Er1 C16 C20 C19 68.2(5) . . . . ?
C17 C16 C20 Er1 -67.2(5) . . . . ?
C18 C19 C20 C16 -1.3(8) . . . . ?
Er1 C19 C20 C16 -68.5(5) . . . . ?
C18 C19 C20 Er1 67.1(5) . . . . ?
N19 Er1 C20 C16 41.5(5) . . . . ?
N27 Er1 C20 C16 148.2(4) . . . . ?
N6 Er1 C20 C16 -132.2(5) . . . . ?
N2 Er1 C20 C16 -50.8(5) . . . . ?
N4 Er1 C20 C16 -119.1(5) . . . . ?
C18 Er1 C20 C16 76.6(5) . . . . ?
C17 Er1 C20 C16 36.4(4) . . . . ?
C19 Er1 C20 C16 113.2(7) . . . . ?
N19 Er1 C20 C19 -71.7(6) . . . . ?
N27 Er1 C20 C19 35.1(5) . . . . ?
N6 Er1 C20 C19 114.7(5) . . . . ?
N2 Er1 C20 C19 -164.0(5) . . . . ?
N4 Er1 C20 C19 127.7(5) . . . . ?
C18 Er1 C20 C19 -36.5(5) . . . . ?
C17 Er1 C20 C19 -76.8(5) . . . . ?
C16 Er1 C20 C19 -113.2(7) . . . . ?
N20 N21 C21 C26 -0.4(7) . . . . ?
Er2 N21 C21 C26 -170.0(4) . . . . ?
N20 N21 C21 C22 178.8(7) . . . . ?
Er2 N21 C21 C22 9.2(11) . . . . ?
N21 C21 C22 C23 -178.5(7) . . . . ?
C26 C21 C22 C23 0.5(11) . . . . ?
C21 C22 C23 C24 0.3(13) . . . . ?
C22 C23 C24 C25 -0.9(14) . . . . ?
C23 C24 C25 C26 0.6(13) . . . . ?
N20 N19 C26 C25 -177.2(8) . . . . ?
Er1 N19 C26 C25 -2.6(12) . . . . ?
N20 N19 C26 C21 2.4(7) . . . . ?
Er1 N19 C26 C21 176.9(5) . . . . ?
C24 C25 C26 N19 179.8(8) . . . . ?
C24 C25 C26 C21 0.3(12) . . . . ?
N21 C21 C26 N19 -1.2(8) . . . . ?
C22 C21 C26 N19 179.5(6) . . . . ?
N21 C21 C26 C25 178.4(6) . . . . ?
C22 C21 C26 C25 -0.9(11) . . . . ?
N8 N7 C28 C29 -1.1(9) . . . . ?
B2 N7 C28 C29 -175.2(7) . . . . ?
N8 N7 C28 C27 -179.7(7) . . . . ?
B2 N7 C28 C27 6.3(13) . . . . ?
N7 C28 C29 C30 1.1(9) . . . . ?
C27 C28 C29 C30 179.6(8) . . . . ?
N7 N8 C30 C29 0.1(8) . . . . ?
Er2 N8 C30 C29 -179.8(5) . . . . ?
N7 N8 C30 C31 179.3(7) . . . . ?
Er2 N8 C30 C31 -0.6(11) . . . . ?
C28 C29 C30 N8 -0.8(9) . . . . ?
C28 C29 C30 C31 -180.0(7) . . . . ?
N10 N9 C33 C34 3.1(9) . . . . ?
B2 N9 C33 C34 172.2(7) . . . . ?
N10 N9 C33 C32 179.4(10) . . . . ?
B2 N9 C33 C32 -11.4(14) . . . . ?
N9 C33 C34 C35 -2.8(10) . . . . ?
C32 C33 C34 C35 -179.1(10) . . . . ?
N9 N10 C35 C34 0.2(8) . . . . ?
Er2 N10 C35 C34 -174.1(5) . . . . ?
N9 N10 C35 C36 177.5(7) . . . . ?
Er2 N10 C35 C36 3.2(11) . . . . ?
C33 C34 C35 N10 1.6(10) . . . . ?
C33 C34 C35 C36 -175.6(8) . . . . ?
N12 N11 C38 C39 2.9(8) . . . . ?
B2 N11 C38 C39 -169.3(7) . . . . ?
N12 N11 C38 C37 -174.9(7) . . . . ?
B2 N11 C38 C37 12.9(11) . . . . ?
N11 C38 C39 C40 -1.4(8) . . . . ?
C37 C38 C39 C40 176.3(8) . . . . ?
N11 N12 C40 C39 2.4(8) . . . . ?
Er2 N12 C40 C39 -165.6(5) . . . . ?
N11 N12 C40 C41 -178.6(7) . . . . ?
Er2 N12 C40 C41 13.4(11) . . . . ?
C38 C39 C40 N12 -0.7(9) . . . . ?
C38 C39 C40 C41 -179.6(8) . . . . ?
N22 Er2 C42 C46 -147.3(5) . . . . ?
N21 Er2 C42 C46 -39.7(6) . . . . ?
N12 Er2 C42 C46 130.1(5) . . . . ?
N10 Er2 C42 C46 47.2(5) . . . . ?
N8 Er2 C42 C46 119.6(5) . . . . ?
C44 Er2 C42 C46 -77.0(5) . . . . ?
C43 Er2 C42 C46 -116.2(7) . . . . ?
C45 Er2 C42 C46 -37.2(5) . . . . ?
N22 Er2 C42 C43 -31.1(5) . . . . ?
N21 Er2 C42 C43 76.6(6) . . . . ?
N12 Er2 C42 C43 -113.7(5) . . . . ?
N10 Er2 C42 C43 163.5(5) . . . . ?
N8 Er2 C42 C43 -124.2(5) . . . . ?
C44 Er2 C42 C43 39.2(5) . . . . ?
C45 Er2 C42 C43 79.1(5) . . . . ?
C46 Er2 C42 C43 116.2(7) . . . . ?
C46 C42 C43 C44 0.3(9) . . . . ?
Er2 C42 C43 C44 -67.7(5) . . . . ?
C46 C42 C43 Er2 67.9(6) . . . . ?
N22 Er2 C43 C42 149.4(5) . . . . ?
N21 Er2 C43 C42 -122.1(5) . . . . ?
N12 Er2 C43 C42 63.5(5) . . . . ?
N10 Er2 C43 C42 -20.4(6) . . . . ?
N8 Er2 C43 C42 119.8(6) . . . . ?
C44 Er2 C43 C42 -110.7(7) . . . . ?
C45 Er2 C43 C42 -74.4(5) . . . . ?
C46 Er2 C43 C42 -35.2(5) . . . . ?
N22 Er2 C43 C44 -99.9(5) . . . . ?
N21 Er2 C43 C44 -11.4(5) . . . . ?
N12 Er2 C43 C44 174.2(5) . . . . ?
N10 Er2 C43 C44 90.3(5) . . . . ?
N8 Er2 C43 C44 -129.6(5) . . . . ?
C45 Er2 C43 C44 36.3(4) . . . . ?
C42 Er2 C43 C44 110.7(7) . . . . ?
C46 Er2 C43 C44 75.4(5) . . . . ?
C42 C43 C44 C45 -0.9(9) . . . . ?
Er2 C43 C44 C45 -70.5(6) . . . . ?
C42 C43 C44 Er2 69.5(5) . . . . ?
N22 Er2 C44 C45 -170.1(5) . . . . ?
N21 Er2 C44 C45 -76.0(4) . . . . ?
N12 Er2 C44 C45 107.4(4) . . . . ?
N10 Er2 C44 C45 4.1(5) . . . . ?
N8 Er2 C44 C45 -123.3(6) . . . . ?
C43 Er2 C44 C45 114.2(7) . . . . ?
C42 Er2 C44 C45 75.9(5) . . . . ?
C46 Er2 C44 C45 36.6(4) . . . . ?
N22 Er2 C44 C43 75.7(5) . . . . ?
N21 Er2 C44 C43 169.8(5) . . . . ?
N12 Er2 C44 C43 -6.8(6) . . . . ?
N10 Er2 C44 C43 -110.1(5) . . . . ?
N8 Er2 C44 C43 122.5(6) . . . . ?
C45 Er2 C44 C43 -114.2(7) . . . . ?
C42 Er2 C44 C43 -38.3(5) . . . . ?
C46 Er2 C44 C43 -77.6(5) . . . . ?
C43 C44 C45 C46 1.3(9) . . . . ?
Er2 C44 C45 C46 -68.7(6) . . . . ?
C43 C44 C45 Er2 69.9(5) . . . . ?
N22 Er2 C45 C44 10.8(5) . . . . ?
N21 Er2 C45 C44 100.6(5) . . . . ?
N12 Er2 C45 C44 -92.9(5) . . . . ?
N10 Er2 C45 C44 -176.5(4) . . . . ?
N8 Er2 C45 C44 127.8(5) . . . . ?
C43 Er2 C45 C44 -37.5(4) . . . . ?
C42 Er2 C45 C44 -77.5(5) . . . . ?
C46 Er2 C45 C44 -114.3(7) . . . . ?
N22 Er2 C45 C46 125.2(5) . . . . ?
N21 Er2 C45 C46 -145.1(5) . . . . ?
N12 Er2 C45 C46 21.4(6) . . . . ?
N10 Er2 C45 C46 -62.1(5) . . . . ?
N8 Er2 C45 C46 -117.8(5) . . . . ?
C44 Er2 C45 C46 114.3(7) . . . . ?
C43 Er2 C45 C46 76.8(5) . . . . ?
C42 Er2 C45 C46 36.8(5) . . . . ?
C43 C42 C46 C45 0.5(9) . . . . ?
Er2 C42 C46 C45 67.3(5) . . . . ?
C43 C42 C46 Er2 -66.8(5) . . . . ?
C44 C45 C46 C42 -1.1(9) . . . . ?
Er2 C45 C46 C42 -67.7(6) . . . . ?
C44 C45 C46 Er2 66.6(6) . . . . ?
N22 Er2 C46 C42 41.9(6) . . . . ?
N21 Er2 C46 C42 149.2(5) . . . . ?
N12 Er2 C46 C42 -49.0(5) . . . . ?
N10 Er2 C46 C42 -131.6(5) . . . . ?
N8 Er2 C46 C42 -120.4(5) . . . . ?
C44 Er2 C46 C42 76.9(5) . . . . ?
C43 Er2 C46 C42 36.1(5) . . . . ?
C45 Er2 C46 C42 113.6(7) . . . . ?
N22 Er2 C46 C45 -71.7(5) . . . . ?
N21 Er2 C46 C45 35.6(5) . . . . ?
N12 Er2 C46 C45 -162.6(5) . . . . ?
N10 Er2 C46 C45 114.8(5) . . . . ?
N8 Er2 C46 C45 126.0(5) . . . . ?
C44 Er2 C46 C45 -36.7(4) . . . . ?
C43 Er2 C46 C45 -77.5(5) . . . . ?
C42 Er2 C46 C45 -113.6(7) . . . . ?
N23 N24 C47 C52 0.0(7) . . . . ?
Er3 N24 C47 C52 -176.4(4) . . . . ?
N23 N24 C47 C48 179.8(6) . . . . ?
Er3 N24 C47 C48 3.4(11) . . . . ?
N24 C47 C48 C49 -178.3(7) . . . . ?
C52 C47 C48 C49 1.5(10) . . . . ?
C47 C48 C49 C50 -2.6(12) . . . . ?
C48 C49 C50 C51 4.2(12) . . . . ?
C49 C50 C51 C52 -4.3(11) . . . . ?
C50 C51 C52 C47 3.4(10) . . . . ?
C50 C51 C52 N22 -179.7(6) . . . . ?
N24 C47 C52 C51 177.8(6) . . . . ?
C48 C47 C52 C51 -2.0(10) . . . . ?
N24 C47 C52 N22 0.3(7) . . . . ?
C48 C47 C52 N22 -179.6(5) . . . . ?
N23 N22 C52 C51 -177.7(7) . . . . ?
Er2 N22 C52 C51 7.6(11) . . . . ?
N23 N22 C52 C47 -0.5(7) . . . . ?
Er2 N22 C52 C47 -175.2(4) . . . . ?
N14 N13 C54 C55 -1.0(9) . . . . ?
B3 N13 C54 C55 -168.8(7) . . . . ?
N14 N13 C54 C53 -176.3(8) . . . . ?
B3 N13 C54 C53 15.9(13) . . . . ?
N13 C54 C55 C56 2.3(10) . . . . ?
C53 C54 C55 C56 177.1(9) . . . . ?
C54 C55 C56 N14 -2.8(9) . . . . ?
C54 C55 C56 C57 177.7(8) . . . . ?
N13 N14 C56 C55 2.2(8) . . . . ?
Er3 N14 C56 C55 -161.9(5) . . . . ?
N13 N14 C56 C57 -178.3(6) . . . . ?
Er3 N14 C56 C57 17.6(11) . . . . ?
N16 N15 C59 C60 2.1(9) . . . . ?
B3 N15 C59 C60 175.5(7) . . . . ?
N16 N15 C59 C58 178.6(8) . . . . ?
B3 N15 C59 C58 -7.9(13) . . . . ?
N15 C59 C60 C61 -1.5(10) . . . . ?
C58 C59 C60 C61 -177.6(10) . . . . ?
N15 N16 C61 C60 0.9(8) . . . . ?
Er3 N16 C61 C60 -174.2(5) . . . . ?
N15 N16 C61 C62 -178.9(7) . . . . ?
Er3 N16 C61 C62 6.0(11) . . . . ?
C59 C60 C61 N16 0.4(10) . . . . ?
C59 C60 C61 C62 -179.8(8) . . . . ?
N18 N17 C64 C65 3.2(8) . . . . ?
B3 N17 C64 C65 -176.4(6) . . . . ?
N18 N17 C64 C63 179.4(6) . . . . ?
B3 N17 C64 C63 -0.2(11) . . . . ?
N17 C64 C65 C66 -2.5(8) . . . . ?
C63 C64 C65 C66 -178.4(7) . . . . ?
N17 N18 C66 C65 0.9(7) . . . . ?
Er3 N18 C66 C65 -162.8(4) . . . . ?
N17 N18 C66 C67 -177.6(6) . . . . ?
Er3 N18 C66 C67 18.6(10) . . . . ?
C64 C65 C66 N18 0.9(8) . . . . ?
C64 C65 C66 C67 179.5(7) . . . . ?
N24 Er3 C68 C72 104.5(5) . . . . ?
N25 Er3 C68 C72 11.8(6) . . . . ?
N16 Er3 C68 C72 -173.2(5) . . . . ?
N14 Er3 C68 C72 -88.1(5) . . . . ?
N18 Er3 C68 C72 129.8(6) . . . . ?
C71 Er3 C68 C72 -35.6(5) . . . . ?
C69 Er3 C68 C72 -112.5(8) . . . . ?
C70 Er3 C68 C72 -74.4(5) . . . . ?
N24 Er3 C68 C69 -143.1(6) . . . . ?
N25 Er3 C68 C69 124.2(5) . . . . ?
N16 Er3 C68 C69 -60.8(5) . . . . ?
N14 Er3 C68 C69 24.3(6) . . . . ?
N18 Er3 C68 C69 -117.8(6) . . . . ?
C72 Er3 C68 C69 112.5(8) . . . . ?
C71 Er3 C68 C69 76.9(5) . . . . ?
C70 Er3 C68 C69 38.1(5) . . . . ?
C72 C68 C69 C70 -1.7(9) . . . . ?
Er3 C68 C69 C70 -69.5(5) . . . . ?
C72 C68 C69 Er3 67.7(5) . . . . ?
N24 Er3 C69 C68 36.9(6) . . . . ?
N25 Er3 C69 C68 -72.7(6) . . . . ?
N16 Er3 C69 C68 117.1(5) . . . . ?
N14 Er3 C69 C68 -160.1(5) . . . . ?
N18 Er3 C69 C68 129.0(5) . . . . ?
C72 Er3 C69 C68 -37.5(5) . . . . ?
C71 Er3 C69 C68 -76.7(5) . . . . ?
C70 Er3 C69 C68 -112.0(7) . . . . ?
N24 Er3 C69 C70 148.9(5) . . . . ?
N25 Er3 C69 C70 39.3(6) . . . . ?
N16 Er3 C69 C70 -130.9(5) . . . . ?
N14 Er3 C69 C70 -48.1(5) . . . . ?
N18 Er3 C69 C70 -119.0(6) . . . . ?
C72 Er3 C69 C70 74.5(5) . . . . ?
C68 Er3 C69 C70 112.0(7) . . . . ?
C71 Er3 C69 C70 35.3(5) . . . . ?
C68 C69 C70 C71 2.6(9) . . . . ?
Er3 C69 C70 C71 -64.4(6) . . . . ?
C68 C69 C70 Er3 67.0(5) . . . . ?
N24 Er3 C70 C71 76.3(6) . . . . ?
N25 Er3 C70 C71 -33.4(6) . . . . ?
N16 Er3 C70 C71 164.3(5) . . . . ?
N14 Er3 C70 C71 -114.0(5) . . . . ?
N18 Er3 C70 C71 -122.9(6) . . . . ?
C72 Er3 C70 C71 37.6(5) . . . . ?
C68 Er3 C70 C71 77.7(6) . . . . ?
C69 Er3 C70 C71 115.8(7) . . . . ?
N24 Er3 C70 C69 -39.5(6) . . . . ?
N25 Er3 C70 C69 -149.2(5) . . . . ?
N16 Er3 C70 C69 48.5(5) . . . . ?
N14 Er3 C70 C69 130.3(5) . . . . ?
N18 Er3 C70 C69 121.3(5) . . . . ?
C72 Er3 C70 C69 -78.2(5) . . . . ?
C68 Er3 C70 C69 -38.1(5) . . . . ?
C71 Er3 C70 C69 -115.8(7) . . . . ?
C69 C70 C71 C72 -2.5(9) . . . . ?
Er3 C70 C71 C72 -67.5(6) . . . . ?
C69 C70 C71 Er3 65.0(6) . . . . ?
N24 Er3 C71 C72 -8.3(6) . . . . ?
N25 Er3 C71 C72 -100.6(5) . . . . ?
N16 Er3 C71 C72 93.3(6) . . . . ?
N14 Er3 C71 C72 175.2(5) . . . . ?
N18 Er3 C71 C72 -130.7(6) . . . . ?
C68 Er3 C71 C72 36.0(5) . . . . ?
C69 Er3 C71 C72 76.2(6) . . . . ?
C70 Er3 C71 C72 112.8(8) . . . . ?
N24 Er3 C71 C70 -121.1(5) . . . . ?
N25 Er3 C71 C70 146.6(6) . . . . ?
N16 Er3 C71 C70 -19.6(6) . . . . ?
N14 Er3 C71 C70 62.4(5) . . . . ?
N18 Er3 C71 C70 116.5(6) . . . . ?
C72 Er3 C71 C70 -112.8(8) . . . . ?
C68 Er3 C71 C70 -76.8(5) . . . . ?
C69 Er3 C71 C70 -36.6(5) . . . . ?
C70 C71 C72 C68 1.4(10) . . . . ?
Er3 C71 C72 C68 -69.8(6) . . . . ?
C70 C71 C72 Er3 71.1(6) . . . . ?
C69 C68 C72 C71 0.3(9) . . . . ?
Er3 C68 C72 C71 70.3(6) . . . . ?
C69 C68 C72 Er3 -70.1(5) . . . . ?
N24 Er3 C72 C71 172.6(5) . . . . ?
N25 Er3 C72 C71 74.7(5) . . . . ?
N16 Er3 C72 C71 -108.0(5) . . . . ?
N14 Er3 C72 C71 -5.4(6) . . . . ?
N18 Er3 C72 C71 118.4(6) . . . . ?
C68 Er3 C72 C71 -116.1(8) . . . . ?
C69 Er3 C72 C71 -78.0(6) . . . . ?
C70 Er3 C72 C71 -37.2(5) . . . . ?
N24 Er3 C72 C68 -71.4(5) . . . . ?
N25 Er3 C72 C68 -169.2(5) . . . . ?
N16 Er3 C72 C68 8.0(6) . . . . ?
N14 Er3 C72 C68 110.6(5) . . . . ?
N18 Er3 C72 C68 -125.5(6) . . . . ?
C71 Er3 C72 C68 116.1(8) . . . . ?
C69 Er3 C72 C68 38.1(5) . . . . ?
C70 Er3 C72 C68 78.9(5) . . . . ?
N26 N27 C73 C78 2.7(7) . . . . ?
Er1 N27 C73 C78 -178.8(4) . . . . ?
N26 N27 C73 C74 -179.6(7) . . . . ?
Er1 N27 C73 C74 -1.1(11) . . . . ?
C78 C73 C74 C75 -1.7(10) . . . . ?
N27 C73 C74 C75 -179.1(7) . . . . ?
C73 C74 C75 C76 2.8(11) . . . . ?
C74 C75 C76 C77 -2.4(12) . . . . ?
C75 C76 C77 C78 0.6(11) . . . . ?
N26 N25 C78 C73 1.1(7) . . . . ?
Er3 N25 C78 C73 -176.1(4) . . . . ?
N26 N25 C78 C77 -179.4(7) . . . . ?
Er3 N25 C78 C77 3.5(11) . . . . ?
N27 C73 C78 N25 -2.4(7) . . . . ?
C74 C73 C78 N25 179.7(6) . . . . ?
N27 C73 C78 C77 178.0(6) . . . . ?
C74 C73 C78 C77 0.1(10) . . . . ?
C76 C77 C78 N25 -179.0(7) . . . . ?
C76 C77 C78 C73 0.5(10) . . . . ?
C82 O1 C79 C80 7(2) . . . . ?
O1 C79 C80 C81 8(2) . . . . ?
C79 C80 C81 C82 -22(2) . . . . ?
C80 C81 C82 O1 28(2) . . . . ?
C79 O1 C82 C81 -21(2) . . . . ?
C86 O2 C83 C84 14(3) . . . . ?
O2 C83 C84 C85 -35(2) . . . . ?
C83 C84 C85 C86 43(2) . . . . ?
C84 C85 C86 O2 -37(2) . . . . ?
C83 O2 C86 C85 14(2) . . . . ?
