#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:09:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179096 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305896.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_4305896
loop_
_publ_author_name
'Xueqin Song'
'Xiaoyan Zhou'
'Weisheng Liu'
'Wei Dou'
'Jingxin Ma'
'Xiaoliang Tang'
'Jiangrong Zheng'
_publ_section_title
;
Synthesis, Structures, and Luminescence Properties of Lanthanide Complexes
with Structurally Related New Tetrapodal Ligands Featuring Salicylamide
Pendant Arms
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11501
_journal_page_last               11513
_journal_paper_doi               10.1021/ic8008267
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C195 H198 Er4 N24 O63'
_chemical_formula_weight         4554.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           161
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   39.386(2)
_cell_length_b                   39.386(2)
_cell_length_c                   24.133(3)
_cell_measurement_reflns_used    11890
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.131
_cell_measurement_theta_min      2.312
_cell_volume                     32421(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52811
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.6593
_exptl_absorpt_correction_T_min  0.5927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             13872
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         1.221
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.30(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     859
_refine_ls_number_reflns         11438
_refine_ls_number_restraints     2314
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1253P)²+865.3712P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2357
_refine_ls_wR_factor_ref         0.2638
_reflns_number_gt                8361
_reflns_number_total             11438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8008267_si_005.cif
_cod_data_source_block           061028f
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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_sg_symbol_H-M      'R 3 c'
_cod_database_code               4305896
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'
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 0.13370(2) 0.31685(2) 0.46478(5) 0.0563(2) Uani 1 1 d . . .
Er2 Er 0.3333 0.6667 0.36384(6) 0.0565(4) Uani 1 3 d S . .
N1 N 0.2463(7) 0.3978(6) 0.3987(10) 0.097(4) Uani 1 1 d U . .
H1 H 0.2687 0.4096 0.3823 0.116 Uiso 1 1 calc R . .
N2 N 0.2143(5) 0.2818(6) 0.5371(9) 0.094(4) Uani 1 1 d DU . .
H2 H 0.2270 0.2762 0.5608 0.113 Uiso 1 1 calc R . .
N3 N 0.1974(6) 0.4032(5) 0.5952(8) 0.101(4) Uani 1 1 d DU . .
H3 H 0.2081 0.4238 0.6158 0.122 Uiso 1 1 calc R . .
N4 N 0.3141(7) 0.5843(7) 0.2368(10) 0.102(4) Uani 1 1 d U . .
H4 H 0.3047 0.5657 0.2128 0.122 Uiso 1 1 calc R . .
N5 N 0.1074(6) 0.2571(6) 0.3840(8) 0.100(5) Uani 1 1 d DU . .
N6 N 0.0711(5) 0.2725(6) 0.5362(8) 0.104(5) Uani 1 1 d DU . .
N7 N 0.1021(5) 0.3591(6) 0.4152(8) 0.100(4) Uani 1 1 d DU . .
N8 N 0.3807(7) 0.6458(6) 0.4244(10) 0.123(7) Uani 1 1 d DU . .
O1 O 0.2623(4) 0.3963(4) 0.2824(7) 0.087(3) Uani 1 1 d U . .
O2 O 0.3595(4) 0.4827(5) 0.2569(7) 0.090(4) Uani 1 1 d U . .
O3 O 0.2784(5) 0.4552(5) 0.1324(7) 0.097(4) Uani 1 1 d U . .
O4 O 0.2659(5) 0.5005(4) 0.2537(7) 0.086(3) Uani 1 1 d U . .
O5 O 0.1907(5) 0.3441(4) 0.4141(7) 0.078(3) Uani 1 1 d U . .
O6 O 0.1642(4) 0.2944(4) 0.5216(7) 0.075(3) Uani 1 1 d U . .
O7 O 0.1655(5) 0.3720(5) 0.5157(7) 0.085(3) Uani 1 1 d U . .
O8 O 0.3039(4) 0.6130(4) 0.3058(6) 0.071(3) Uani 1 1 d U . .
O9 O 0.1032(5) 0.2865(5) 0.3771(7) 0.111(4) Uani 1 1 d DU . .
O10 O 0.1309(5) 0.2590(4) 0.4217(6) 0.091(3) Uani 1 1 d DU . .
O11 O 0.0991(8) 0.2327(5) 0.3465(8) 0.147(8) Uani 1 1 d DU . .
O12 O 0.0971(4) 0.3058(4) 0.5504(7) 0.094(3) Uani 1 1 d DU . .
O13 O 0.0732(5) 0.2593(5) 0.4891(7) 0.116(4) Uani 1 1 d DU . .
O14 O 0.0411(6) 0.2531(7) 0.5657(10) 0.174(9) Uani 1 1 d DU . .
O15 O 0.0844(5) 0.3350(5) 0.4537(7) 0.111(4) Uani 1 1 d DU . .
O16 O 0.1365(4) 0.3672(5) 0.4029(7) 0.095(3) Uani 1 1 d DU . .
O17 O 0.0865(6) 0.3757(7) 0.3910(9) 0.136(6) Uani 1 1 d DU . .
O18 O 0.3616(5) 0.6257(4) 0.3832(7) 0.098(4) Uani 1 1 d DU . .
O19 O 0.3796(6) 0.6765(5) 0.4354(9) 0.137(7) Uani 1 1 d DU . .
O20 O 0.4063(7) 0.6396(6) 0.4452(10) 0.156(8) Uani 1 1 d DU . .
O21 O 0.2237(6) 0.5291(7) 0.0927(10) 0.153(7) Uani 1 1 d DU . .
C1 C 0.2923(6) 0.4590(6) 0.2317(9) 0.064(3) Uani 1 1 d U . .
C2 C 0.2846(7) 0.4183(6) 0.2289(9) 0.077(3) Uani 1 1 d U . .
H2A H 0.3092 0.4182 0.2262 0.092 Uiso 1 1 calc R . .
H2B H 0.2690 0.4052 0.1965 0.092 Uiso 1 1 calc R . .
C3 C 0.3203(7) 0.4792(7) 0.2769(10) 0.080(4) Uani 1 1 d U . .
H3A H 0.3115 0.4642 0.3109 0.096 Uiso 1 1 calc R . .
H3B H 0.3235 0.5049 0.2833 0.096 Uiso 1 1 calc R . .
C4 C 0.3071(7) 0.4769(7) 0.1736(10) 0.081(4) Uani 1 1 d U . .
H4A H 0.3129 0.5039 0.1734 0.098 Uiso 1 1 calc R . .
H4B H 0.3311 0.4767 0.1652 0.098 Uiso 1 1 calc R . .
C5 C 0.2567(7) 0.4616(7) 0.2451(11) 0.083(4) Uani 1 1 d U . .
H5A H 0.2381 0.4503 0.2150 0.100 Uiso 1 1 calc R . .
H5B H 0.2445 0.4463 0.2782 0.100 Uiso 1 1 calc R . .
C6 C 0.2211(7) 0.3604(7) 0.3834(11) 0.081(4) Uani 1 1 d U . .
C7 C 0.2226(6) 0.3403(6) 0.3316(9) 0.081(4) Uani 1 1 d DU . .
C8 C 0.2437(6) 0.3552(6) 0.2842(8) 0.080(4) Uani 1 1 d DU . .
C9 C 0.2484(7) 0.3343(6) 0.2441(10) 0.091(4) Uani 1 1 d DU . .
H9 H 0.2636 0.3466 0.2130 0.110 Uiso 1 1 calc R . .
C10 C 0.2307(7) 0.2958(6) 0.2501(10) 0.094(5) Uani 1 1 d DU . .
H10 H 0.2354 0.2813 0.2239 0.112 Uiso 1 1 calc R . .
C11 C 0.2067(7) 0.2771(7) 0.2918(9) 0.089(4) Uani 1 1 d DU . .
H11 H 0.1901 0.2500 0.2931 0.107 Uiso 1 1 calc R . .
C12 C 0.2092(7) 0.3015(6) 0.3311(10) 0.096(4) Uani 1 1 d DU . .
H12 H 0.1998 0.2894 0.3653 0.115 Uiso 1 1 calc R . .
C13 C 0.2397(7) 0.4167(6) 0.4348(12) 0.097(4) Uani 1 1 d DU . .
H13A H 0.2374 0.4049 0.4709 0.117 Uiso 1 1 calc R . .
H13B H 0.2153 0.4160 0.4266 0.117 Uiso 1 1 calc R . .
C14 C 0.2737(6) 0.4595(5) 0.4354(11) 0.111(5) Uani 1 1 d DU . .
C15 C 0.2700(6) 0.4889(7) 0.4113(12) 0.115(5) Uani 1 1 d DU . .
H15 H 0.2459 0.4840 0.3974 0.138 Uiso 1 1 calc R . .
C16 C 0.3019(7) 0.5254(6) 0.4080(11) 0.119(5) Uani 1 1 d DU . .
H16 H 0.3018 0.5438 0.3840 0.143 Uiso 1 1 calc R . .
C17 C 0.3340(7) 0.5351(6) 0.4395(12) 0.124(6) Uani 1 1 d DU . .
H17 H 0.3547 0.5608 0.4400 0.149 Uiso 1 1 calc R . .
C18 C 0.3359(6) 0.5073(7) 0.4702(12) 0.121(6) Uani 1 1 d DU . .
H18 H 0.3565 0.5140 0.4948 0.145 Uiso 1 1 calc R . .
C19 C 0.3072(6) 0.4695(6) 0.4645(11) 0.107(5) Uani 1 1 d DU . .
H19 H 0.3104 0.4498 0.4806 0.128 Uiso 1 1 calc R . .
C20 C 0.1779(5) 0.2770(6) 0.5441(10) 0.074(3) Uani 1 1 d DU . .
C21 C 0.1549(7) 0.2485(7) 0.5977(10) 0.087(4) Uani 1 1 d DU . .
C22 C 0.1587(7) 0.2193(6) 0.6201(9) 0.087(4) Uani 1 1 d DU . .
C23 C 0.1416(7) 0.2009(7) 0.6673(9) 0.087(4) Uani 1 1 d DU . .
H23 H 0.1460 0.1813 0.6811 0.105 Uiso 1 1 calc R . .
C24 C 0.1181(7) 0.2107(7) 0.6946(11) 0.098(5) Uani 1 1 d DU . .
H24 H 0.1068 0.1988 0.7282 0.118 Uiso 1 1 calc R . .
C25 C 0.1111(7) 0.2374(7) 0.6736(9) 0.093(5) Uani 1 1 d DU . .
H25 H 0.0924 0.2425 0.6887 0.112 Uiso 1 1 calc R . .
C26 C 0.1325(7) 0.2570(7) 0.6290(9) 0.093(4) Uani 1 1 d DU . .
H26 H 0.1313 0.2792 0.6190 0.111 Uiso 1 1 calc R . .
C27 C 0.2279(6) 0.2984(8) 0.4818(10) 0.096(4) Uani 1 1 d DU . .
H27A H 0.2326 0.3250 0.4798 0.115 Uiso 1 1 calc R . .
H27B H 0.2087 0.2827 0.4538 0.115 Uiso 1 1 calc R . .
C28 C 0.2664(5) 0.2976(7) 0.4735(12) 0.109(5) Uani 1 1 d DU . .
C29 C 0.2677(6) 0.2711(7) 0.4390(12) 0.123(6) Uani 1 1 d DU . .
H29 H 0.2452 0.2533 0.4199 0.148 Uiso 1 1 calc R . .
C30 C 0.3015(7) 0.2704(7) 0.4319(12) 0.126(6) Uani 1 1 d DU . .
H30 H 0.3011 0.2496 0.4129 0.151 Uiso 1 1 calc R . .
C31 C 0.3358(6) 0.2996(8) 0.4524(13) 0.126(6) Uani 1 1 d DU . .
H31 H 0.3592 0.2997 0.4462 0.151 Uiso 1 1 calc R . .
C32 C 0.3355(6) 0.3289(7) 0.4823(13) 0.124(6) Uani 1 1 d DU . .
H32 H 0.3590 0.3500 0.4945 0.149 Uiso 1 1 calc R . .
C33 C 0.3014(7) 0.3272(7) 0.4939(11) 0.115(5) Uani 1 1 d DU . .
H33 H 0.3014 0.3464 0.5164 0.138 Uiso 1 1 calc R . .
C34 C 0.1776(7) 0.4003(7) 0.5486(9) 0.082(4) Uani 1 1 d DU . .
C35 C 0.1709(8) 0.4357(6) 0.5413(7) 0.094(4) Uani 1 1 d DU . .
C36 C 0.1714(7) 0.4621(6) 0.5790(7) 0.082(4) Uani 1 1 d DU . .
C37 C 0.1715(8) 0.4947(5) 0.5620(7) 0.091(5) Uani 1 1 d DU . .
H37 H 0.1758 0.5140 0.5877 0.110 Uiso 1 1 calc R . .
C38 C 0.1654(7) 0.5000(6) 0.5077(7) 0.092(5) Uani 1 1 d DU . .
H38 H 0.1640 0.5219 0.4964 0.110 Uiso 1 1 calc R . .
C39 C 0.1615(8) 0.4723(6) 0.4708(7) 0.092(5) Uani 1 1 d DU . .
H39 H 0.1547 0.4736 0.4342 0.110 Uiso 1 1 calc R . .
C40 C 0.1674(8) 0.4429(6) 0.4870(7) 0.094(4) Uani 1 1 d DU . .
H40 H 0.1691 0.4269 0.4601 0.113 Uiso 1 1 calc R . .
C41 C 0.1988(8) 0.3672(6) 0.6073(8) 0.087(3) Uani 1 1 d DU . .
H41A H 0.2129 0.3623 0.5784 0.104 Uiso 1 1 calc R . .
H41B H 0.1725 0.3448 0.6098 0.104 Uiso 1 1 calc R . .
C42 C 0.2196(6) 0.3742(7) 0.6617(7) 0.095(4) Uani 1 1 d DU . .
C43 C 0.1968(6) 0.3576(8) 0.7068(9) 0.114(5) Uani 1 1 d DU . .
H43 H 0.1696 0.3439 0.7034 0.136 Uiso 1 1 calc R . .
C44 C 0.2136(7) 0.3611(8) 0.7567(8) 0.113(5) Uani 1 1 d DU . .
H44 H 0.1978 0.3489 0.7873 0.136 Uiso 1 1 calc R . .
C45 C 0.2531(7) 0.3818(8) 0.7634(8) 0.123(6) Uani 1 1 d DU . .
H45 H 0.2643 0.3896 0.7983 0.148 Uiso 1 1 calc R . .
C46 C 0.2760(6) 0.3910(8) 0.7170(9) 0.115(6) Uani 1 1 d DU . .
H46 H 0.3023 0.3982 0.7195 0.138 Uiso 1 1 calc R . .
C47 C 0.2594(6) 0.3894(7) 0.6674(8) 0.106(5) Uani 1 1 d DU . .
H47 H 0.2753 0.3988 0.6362 0.127 Uiso 1 1 calc R . .
C48 C 0.2929(8) 0.5838(8) 0.2726(11) 0.087(4) Uani 1 1 d U . .
C49 C 0.2523(6) 0.5478(6) 0.2893(10) 0.081(4) Uani 1 1 d DU . .
C50 C 0.2375(6) 0.5090(5) 0.2797(11) 0.092(4) Uani 1 1 d DU . .
C51 C 0.2001(6) 0.4802(7) 0.2839(11) 0.095(4) Uani 1 1 d DU . .
H51 H 0.1922 0.4552 0.2706 0.114 Uiso 1 1 calc R . .
C52 C 0.1744(7) 0.4883(7) 0.3077(11) 0.100(5) Uani 1 1 d DU . .
H52 H 0.1487 0.4693 0.3155 0.120 Uiso 1 1 calc R . .
C53 C 0.1885(7) 0.5251(6) 0.3188(12) 0.100(5) Uani 1 1 d DU . .
H53 H 0.1712 0.5319 0.3343 0.120 Uiso 1 1 calc R . .
C54 C 0.2244(6) 0.5538(6) 0.3108(10) 0.089(4) Uani 1 1 d DU . .
H54 H 0.2306 0.5792 0.3203 0.107 Uiso 1 1 calc R . .
C55 C 0.3515(8) 0.6121(8) 0.2318(13) 0.109(5) Uani 1 1 d U . .
H55A H 0.3651 0.6151 0.2666 0.131 Uiso 1 1 calc R . .
H55B H 0.3533 0.6369 0.2227 0.131 Uiso 1 1 calc R . .
C56 C 0.3715(8) 0.5997(8) 0.1837(10) 0.116(5) Uani 1 1 d DU . .
C57 C 0.3957(9) 0.5861(8) 0.2001(9) 0.132(6) Uani 1 1 d DU . .
H57 H 0.4007 0.5851 0.2375 0.159 Uiso 1 1 calc R . .
C58 C 0.4121(8) 0.5742(8) 0.1615(11) 0.126(6) Uani 1 1 d DU . .
H58 H 0.4246 0.5604 0.1721 0.151 Uiso 1 1 calc R . .
C59 C 0.4107(8) 0.5822(9) 0.1077(10) 0.133(7) Uani 1 1 d DU . .
H59 H 0.4208 0.5726 0.0810 0.159 Uiso 1 1 calc R . .
C60 C 0.3944(8) 0.6042(8) 0.0920(9) 0.131(7) Uani 1 1 d DU . .
H60 H 0.3983 0.6147 0.0565 0.157 Uiso 1 1 calc R . .
C61 C 0.3725(8) 0.6106(8) 0.1295(11) 0.122(6) Uani 1 1 d DU . .
H61 H 0.3582 0.6224 0.1184 0.147 Uiso 1 1 calc R . .
C62 C 0.2623(8) 0.5331(9) 0.0837(13) 0.140(8) Uani 1 1 d DU . .
H62A H 0.2591 0.5080 0.0722 0.168 Uiso 1 1 calc R . .
H62B H 0.2769 0.5406 0.1181 0.168 Uiso 1 1 calc R . .
C63 C 0.2850(7) 0.5637(10) 0.0396(13) 0.136(9) Uani 1 1 d DU . .
H63A H 0.2912 0.5891 0.0530 0.204 Uiso 1 1 calc R . .
H63B H 0.2693 0.5578 0.0067 0.204 Uiso 1 1 calc R . .
H63C H 0.3087 0.5636 0.0311 0.204 Uiso 1 1 calc R . .
C64 C 0.2045(8) 0.5007(9) 0.1364(12) 0.136(6) Uani 1 1 d DU . .
H64A H 0.2205 0.5097 0.1696 0.163 Uiso 1 1 calc R . .
H64B H 0.2024 0.4759 0.1255 0.163 Uiso 1 1 calc R . .
C65 C 0.1639(7) 0.4940(9) 0.1495(13) 0.134(9) Uani 1 1 d DU . .
H65A H 0.1503 0.4920 0.1155 0.201 Uiso 1 1 calc R . .
H65B H 0.1663 0.5156 0.1708 0.201 Uiso 1 1 calc R . .
H65C H 0.1496 0.4702 0.1703 0.201 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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
O7 Er1 O6 84.2(6) . . ?
O7 Er1 O5 84.1(6) . . ?
O6 Er1 O5 85.4(5) . . ?
O7 Er1 O15 85.2(6) . . ?
O6 Er1 O15 148.1(6) . . ?
O5 Er1 O15 123.3(5) . . ?
O7 Er1 O13 126.1(6) . . ?
O6 Er1 O13 87.3(7) . . ?
O5 Er1 O13 148.0(6) . . ?
O15 Er1 O13 74.9(6) . . ?
O7 Er1 O12 72.7(6) . . ?
O6 Er1 O12 78.4(6) . . ?
O5 Er1 O12 152.8(6) . . ?
O15 Er1 O12 69.6(6) . . ?
O13 Er1 O12 53.4(4) . . ?
O7 Er1 O9 148.0(6) . . ?
O6 Er1 O9 124.1(5) . . ?
O5 Er1 O9 83.9(7) . . ?
O15 Er1 O9 76.9(6) . . ?
O13 Er1 O9 74.6(6) . . ?
O12 Er1 O9 123.3(6) . . ?
O7 Er1 O16 76.9(6) . . ?
O6 Er1 O16 150.2(6) . . ?
O5 Er1 O16 70.0(5) . . ?
O15 Er1 O16 53.3(4) . . ?
O13 Er1 O16 122.5(6) . . ?
O12 Er1 O16 116.6(6) . . ?
O9 Er1 O16 71.1(6) . . ?
O7 Er1 O10 150.6(6) . . ?
O6 Er1 O10 71.4(5) . . ?
O5 Er1 O10 77.8(5) . . ?
O15 Er1 O10 124.2(6) . . ?
O13 Er1 O10 70.3(6) . . ?
O12 Er1 O10 116.5(5) . . ?
O9 Er1 O10 52.7(4) . . ?
O16 Er1 O10 117.2(5) . . ?
O8 Er2 O8 86.9(6) 3_565 . ?
O8 Er2 O8 86.9(6) 3_565 2_665 ?
O8 Er2 O8 86.9(6) . 2_665 ?
O8 Er2 O19 84.6(7) 3_565 2_665 ?
O8 Er2 O19 145.8(6) . 2_665 ?
O8 Er2 O19 125.4(5) 2_665 2_665 ?
O8 Er2 O19 125.4(5) 3_565 3_565 ?
O8 Er2 O19 84.6(7) . 3_565 ?
O8 Er2 O19 145.8(6) 2_665 3_565 ?
O19 Er2 O19 73.8(9) 2_665 3_565 ?
O8 Er2 O19 145.8(6) 3_565 . ?
O8 Er2 O19 125.4(5) . . ?
O8 Er2 O19 84.6(7) 2_665 . ?
O19 Er2 O19 73.8(9) 2_665 . ?
O19 Er2 O19 73.8(9) 3_565 . ?
O8 Er2 O18 72.2(5) 3_565 3_565 ?
O8 Er2 O18 76.2(6) . 3_565 ?
O8 Er2 O18 153.6(6) 2_665 3_565 ?
O19 Er2 O18 69.7(7) 2_665 3_565 ?
O19 Er2 O18 53.4(4) 3_565 3_565 ?
O19 Er2 O18 121.7(7) . 3_565 ?
O8 Er2 O18 76.2(6) 3_565 2_665 ?
O8 Er2 O18 153.6(6) . 2_665 ?
O8 Er2 O18 72.2(5) 2_665 2_665 ?
O19 Er2 O18 53.4(4) 2_665 2_665 ?
O19 Er2 O18 121.7(7) 3_565 2_665 ?
O19 Er2 O18 69.7(7) . 2_665 ?
O18 Er2 O18 116.4(3) 3_565 2_665 ?
O8 Er2 O18 153.6(6) 3_565 . ?
O8 Er2 O18 72.2(5) . . ?
O8 Er2 O18 76.2(6) 2_665 . ?
O19 Er2 O18 121.7(7) 2_665 . ?
O19 Er2 O18 69.7(7) 3_565 . ?
O19 Er2 O18 53.4(4) . . ?
O18 Er2 O18 116.4(3) 3_565 . ?
O18 Er2 O18 116.4(3) 2_665 . ?
O8 Er2 N8 80.3(7) 3_565 2_665 ?
O8 Er2 N8 165.7(7) . 2_665 ?
O8 Er2 N8 98.8(5) 2_665 2_665 ?
O19 Er2 N8 26.7(4) 2_665 2_665 ?
O19 Er2 N8 97.5(7) 3_565 2_665 ?
O19 Er2 N8 68.5(7) . 2_665 ?
O18 Er2 N8 93.6(6) 3_565 2_665 ?
O18 Er2 N8 26.7(4) 2_665 2_665 ?
O18 Er2 N8 121.9(7) . 2_665 ?
O8 Er2 N8 98.8(5) 3_565 3_565 ?
O8 Er2 N8 80.3(7) . 3_565 ?
O8 Er2 N8 165.7(7) 2_665 3_565 ?
O19 Er2 N8 68.5(7) 2_665 3_565 ?
O19 Er2 N8 26.7(4) 3_565 3_565 ?
O19 Er2 N8 97.5(7) . 3_565 ?
O18 Er2 N8 26.7(4) 3_565 3_565 ?
O18 Er2 N8 121.9(7) 2_665 3_565 ?
O18 Er2 N8 93.6(6) . 3_565 ?
N8 Er2 N8 95.2(7) 2_665 3_565 ?
C13 N1 C6 125(2) . . ?
C13 N1 H1 117.4 . . ?
C6 N1 H1 117.4 . . ?
C20 N2 C27 107.6(17) . . ?
C20 N2 H2 126.2 . . ?
C27 N2 H2 126.2 . . ?
C34 N3 C41 112.6(15) . . ?
C34 N3 H3 123.7 . . ?
C41 N3 H3 123.7 . . ?
C48 N4 C55 124(2) . . ?
C48 N4 H4 118.0 . . ?
C55 N4 H4 118.0 . . ?
O11 N5 O9 120.8(16) . . ?
O11 N5 O10 117.9(16) . . ?
O9 N5 O10 117.9(15) . . ?
O12 N6 O14 120.9(16) . . ?
O12 N6 O13 119.4(15) . . ?
O14 N6 O13 119.5(15) . . ?
O17 N7 O15 120.7(15) . . ?
O17 N7 O16 120.5(15) . . ?
O15 N7 O16 118.8(14) . . ?
O20 N8 O18 118.5(17) . . ?
O20 N8 O19 121.3(16) . . ?
O18 N8 O19 118.4(15) . . ?
C8 O1 C2 119.3(15) . . ?
C22 O2 C3 117.7(15) 15_554 . ?
C36 O3 C4 116.4(17) 5_554 . ?
C5 O4 C50 120.4(16) . . ?
C6 O5 Er1 175.4(16) . . ?
C20 O6 Er1 167.5(17) . . ?
C34 O7 Er1 169.8(17) . . ?
C48 O8 Er2 170.9(15) . . ?
N5 O9 Er1 94.3(10) . . ?
N5 O10 Er1 92.9(10) . . ?
N6 O12 Er1 93.3(10) . . ?
N6 O13 Er1 94.0(10) . . ?
N7 O15 Er1 94.7(11) . . ?
N7 O16 Er1 92.6(10) . . ?
N8 O18 Er2 93.5(11) . . ?
N8 O19 Er2 94.6(11) . . ?
C64 O21 C62 108(2) . . ?
C3 C1 C2 108.1(18) . . ?
C3 C1 C5 106.2(18) . . ?
C2 C1 C5 113.3(18) . . ?
C3 C1 C4 114.5(18) . . ?
C2 C1 C4 106.2(17) . . ?
C5 C1 C4 108.7(18) . . ?
C1 C2 O1 108.5(16) . . ?
C1 C2 H2A 110.0 . . ?
O1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
O1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C1 C3 O2 105.2(16) . . ?
C1 C3 H3A 110.7 . . ?
O2 C3 H3A 110.7 . . ?
C1 C3 H3B 110.7 . . ?
O2 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
O3 C4 C1 110.7(18) . . ?
O3 C4 H4A 109.5 . . ?
C1 C4 H4A 109.5 . . ?
O3 C4 H4B 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
O4 C5 C1 111.7(18) . . ?
O4 C5 H5A 109.3 . . ?
C1 C5 H5A 109.3 . . ?
O4 C5 H5B 109.3 . . ?
C1 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
O5 C6 N1 113(2) . . ?
O5 C6 C7 120(2) . . ?
N1 C6 C7 127(2) . . ?
C12 C7 C8 107(2) . . ?
C12 C7 C6 120.8(19) . . ?
C8 C7 C6 130.6(19) . . ?
C9 C8 C7 126(2) . . ?
C9 C8 O1 122.1(17) . . ?
C7 C8 O1 112.1(16) . . ?
C10 C9 C8 118(2) . . ?
C10 C9 H9 121.0 . . ?
C8 C9 H9 121.0 . . ?
C9 C10 C11 123(2) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C12 C11 C10 112(2) . . ?
C12 C11 H11 124.2 . . ?
C10 C11 H11 124.2 . . ?
C11 C12 C7 133(2) . . ?
C11 C12 H12 113.7 . . ?
C7 C12 H12 113.7 . . ?
N1 C13 C14 109(2) . . ?
N1 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
N1 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 C19 118.0(12) . . ?
C15 C14 C13 121(2) . . ?
C19 C14 C13 120(2) . . ?
C16 C15 C14 119.1(14) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 120.4(14) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.0(13) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 118.6(13) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C14 121.7(13) . . ?
C18 C19 H19 119.1 . . ?
C14 C19 H19 119.1 . . ?
O6 C20 N2 128(2) . . ?
O6 C20 C21 119.6(16) . . ?
N2 C20 C21 112.1(16) . . ?
C26 C21 C22 111(2) . . ?
C26 C21 C20 118.9(17) . . ?
C22 C21 C20 129.5(17) . . ?
C23 C22 C21 124(2) . . ?
C23 C22 O2 121.5(17) . 8 ?
C21 C22 O2 114.0(17) . 8 ?
C22 C23 C24 120(2) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 119(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 117(2) . . ?
C24 C25 H25 121.7 . . ?
C26 C25 H25 121.7 . . ?
C21 C26 C25 128(2) . . ?
C21 C26 H26 116.0 . . ?
C25 C26 H26 116.0 . . ?
N2 C27 C28 104.7(18) . . ?
N2 C27 H27A 110.8 . . ?
C28 C27 H27A 110.8 . . ?
N2 C27 H27B 110.8 . . ?
C28 C27 H27B 110.8 . . ?
H27A C27 H27B 108.9 . . ?
C29 C28 C33 117.6(13) . . ?
C29 C28 C27 121(2) . . ?
C33 C28 C27 121(2) . . ?
C30 C29 C28 120.6(14) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 120.6(14) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C32 118.9(13) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
C33 C32 C31 120.0(13) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C28 121.5(13) . . ?
C32 C33 H33 119.3 . . ?
C28 C33 H33 119.3 . . ?
O7 C34 N3 123.6(18) . . ?
O7 C34 C35 124.6(17) . . ?
N3 C34 C35 111.8(18) . . ?
C40 C35 C36 116.3(12) . . ?
C40 C35 C34 112.1(15) . . ?
C36 C35 C34 131.3(16) . . ?
C37 C36 O3 123.8(15) . 5 ?
C37 C36 C35 120.8(13) . . ?
O3 C36 C35 114.9(14) 5 . ?
C36 C37 C38 121.5(13) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C39 C38 C37 117.6(12) . . ?
C39 C38 H38 121.2 . . ?
C37 C38 H38 121.2 . . ?
C40 C39 C38 120.1(13) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C35 122.5(13) . . ?
C39 C40 H40 118.7 . . ?
C35 C40 H40 118.7 . . ?
N3 C41 C42 106.2(13) . . ?
N3 C41 H41A 110.5 . . ?
C42 C41 H41A 110.5 . . ?
N3 C41 H41B 110.5 . . ?
C42 C41 H41B 110.5 . . ?
H41A C41 H41B 108.7 . . ?
C43 C42 C47 117.8(12) . . ?
C43 C42 C41 116(2) . . ?
C47 C42 C41 124.6(19) . . ?
C44 C43 C42 119.6(13) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 121.6(14) . . ?
C43 C44 H44 119.2 . . ?
C45 C44 H44 119.2 . . ?
C44 C45 C46 117.9(14) . . ?
C44 C45 H45 121.1 . . ?
C46 C45 H45 121.1 . . ?
C47 C46 C45 118.3(14) . . ?
C47 C46 H46 120.9 . . ?
C45 C46 H46 120.9 . . ?
C46 C47 C42 121.9(13) . . ?
C46 C47 H47 119.0 . . ?
C42 C47 H47 119.0 . . ?
N4 C48 O8 121(3) . . ?
N4 C48 C49 126(2) . . ?
O8 C48 C49 113(2) . . ?
C54 C49 C50 110(2) . . ?
C54 C49 C48 119.7(18) . . ?
C50 C49 C48 130.0(19) . . ?
C51 C50 C49 128(2) . . ?
C51 C50 O4 119.0(18) . . ?
C49 C50 O4 112.7(17) . . ?
C52 C51 C50 118(2) . . ?
C52 C51 H51 120.8 . . ?
C50 C51 H51 120.8 . . ?
C53 C52 C51 114(3) . . ?
C53 C52 H52 123.1 . . ?
C51 C52 H52 123.1 . . ?
C52 C53 C54 128(3) . . ?
C52 C53 H53 116.1 . . ?
C54 C53 H53 116.1 . . ?
C53 C54 C49 122(2) . . ?
C53 C54 H54 119.0 . . ?
C49 C54 H54 119.0 . . ?
N4 C55 C56 109(2) . . ?
N4 C55 H55A 109.9 . . ?
C56 C55 H55A 109.9 . . ?
N4 C55 H55B 109.9 . . ?
C56 C55 H55B 109.9 . . ?
H55A C55 H55B 108.3 . . ?
C57 C56 C61 118.9(14) . . ?
C57 C56 C55 117(2) . . ?
C61 C56 C55 122(2) . . ?
C58 C57 C56 119.2(14) . . ?
C58 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
C59 C58 C57 120.2(14) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 120.3(14) . . ?
C58 C59 H59 119.8 . . ?
C60 C59 H59 119.8 . . ?
C61 C60 C59 118.5(14) . . ?
C61 C60 H60 120.8 . . ?
C59 C60 H60 120.8 . . ?
C60 C61 C56 120.0(14) . . ?
C60 C61 H61 120.0 . . ?
C56 C61 H61 120.0 . . ?
O21 C62 C63 110.9(17) . . ?
O21 C62 H62A 109.5 . . ?
C63 C62 H62A 109.5 . . ?
O21 C62 H62B 109.5 . . ?
C63 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O21 C64 C65 112.5(18) . . ?
O21 C64 H64A 109.1 . . ?
C65 C64 H64A 109.1 . . ?
O21 C64 H64B 109.1 . . ?
C65 C64 H64B 109.1 . . ?
H64A C64 H64B 107.8 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 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
Er1 O7 2.252(16) . ?
Er1 O6 2.275(13) . ?
Er1 O5 2.298(15) . ?
Er1 O15 2.395(17) . ?
Er1 O13 2.399(17) . ?
Er1 O12 2.431(16) . ?
Er1 O9 2.432(17) . ?
Er1 O16 2.439(16) . ?
Er1 O10 2.457(15) . ?
Er2 O8 2.308(10) 3_565 ?
Er2 O8 2.308(10) . ?
Er2 O8 2.308(11) 2_665 ?
Er2 O19 2.395(18) 2_665 ?
Er2 O19 2.395(18) 3_565 ?
Er2 O19 2.395(18) . ?
Er2 O18 2.420(16) 3_565 ?
Er2 O18 2.420(16) 2_665 ?
Er2 O18 2.420(16) . ?
Er2 N8 2.794(18) 2_665 ?
Er2 N8 2.794(18) 3_565 ?
N1 C13 1.26(3) . ?
N1 C6 1.35(3) . ?
N1 H1 0.8600 . ?
N2 C20 1.356(16) . ?
N2 C27 1.466(17) . ?
N2 H2 0.8600 . ?
N3 C34 1.340(16) . ?
N3 C41 1.475(16) . ?
N3 H3 0.8600 . ?
N4 C48 1.20(3) . ?
N4 C55 1.33(3) . ?
N4 H4 0.8600 . ?
N5 O11 1.240(15) . ?
N5 O9 1.262(15) . ?
N5 O10 1.271(15) . ?
N6 O12 1.243(14) . ?
N6 O14 1.259(14) . ?
N6 O13 1.271(15) . ?
N7 O17 1.245(14) . ?
N7 O15 1.260(15) . ?
N7 O16 1.261(14) . ?
N8 O20 1.257(15) . ?
N8 O18 1.259(15) . ?
N8 O19 1.260(15) . ?
O1 C8 1.41(2) . ?
O1 C2 1.56(3) . ?
O2 C22 1.41(3) 15_554 ?
O2 C3 1.55(3) . ?
O3 C36 1.36(2) 5_554 ?
O3 C4 1.43(3) . ?
O4 C5 1.41(3) . ?
O4 C50 1.46(3) . ?
O5 C6 1.27(3) . ?
O6 C20 1.19(2) . ?
O7 C34 1.25(3) . ?
O8 C48 1.29(3) . ?
O21 C64 1.447(17) . ?
O21 C62 1.463(18) . ?
C1 C3 1.47(3) . ?
C1 C2 1.48(3) . ?
C1 C5 1.49(3) . ?
C1 C4 1.55(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.50(3) . ?
C7 C12 1.345(17) . ?
C7 C8 1.361(17) . ?
C8 C9 1.341(17) . ?
C9 C10 1.324(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.325(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.320(17) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.541(17) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.366(16) . ?
C14 C19 1.369(15) . ?
C15 C16 1.358(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.354(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.357(16) . ?
C17 H17 0.9300 . ?
C18 C19 1.351(15) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.65(3) . ?
C21 C26 1.327(17) . ?
C21 C22 1.346(17) . ?
C22 C23 1.337(17) . ?
C22 O2 1.41(3) 8 ?
C23 C24 1.343(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.314(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.346(17) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.545(17) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.357(15) . ?
C28 C33 1.377(15) . ?
C29 C30 1.357(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.357(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.365(16) . ?
C31 H31 0.9300 . ?
C32 C33 1.341(15) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.55(2) . ?
C35 C40 1.363(15) . ?
C35 C36 1.376(15) . ?
C36 C37 1.345(15) . ?
C36 O3 1.36(2) 5 ?
C37 C38 1.368(15) . ?
C37 H37 0.9300 . ?
C38 C39 1.357(15) . ?
C38 H38 0.9300 . ?
C39 C40 1.347(15) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.498(16) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.355(15) . ?
C42 C47 1.376(15) . ?
C43 C44 1.349(15) . ?
C43 H43 0.9300 . ?
C44 C45 1.358(16) . ?
C44 H44 0.9300 . ?
C45 C46 1.367(16) . ?
C45 H45 0.9300 . ?
C46 C47 1.349(15) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.57(3) . ?
C49 C54 1.339(17) . ?
C49 C50 1.355(17) . ?
C50 C51 1.342(17) . ?
C51 C52 1.332(17) . ?
C51 H51 0.9300 . ?
C52 C53 1.292(17) . ?
C52 H52 0.9300 . ?
C53 C54 1.309(17) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.61(3) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C57 1.364(16) . ?
C56 C61 1.372(16) . ?
C57 C58 1.348(16) . ?
C57 H57 0.9300 . ?
C58 C59 1.342(16) . ?
C58 H58 0.9300 . ?
C59 C60 1.367(16) . ?
C59 H59 0.9300 . ?
C60 C61 1.358(16) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C63 1.520(18) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.517(18) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
