#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305894.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_4305894
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_moiety         'C549 H504 Eu12 N72 O180, 18(C4 H10 O) '
_chemical_formula_sum            'C621 H684 Eu12 N72 O198'
_chemical_formula_weight         14148.01
_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            2
_cell_length_a                   39.604(9)
_cell_length_b                   39.604(9)
_cell_length_c                   24.300(15)
_cell_measurement_reflns_used    13377
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.14
_cell_measurement_theta_min      2.297
_cell_volume                     33008(2)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53604
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.213
_exptl_absorpt_correction_T_max  0.552
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14508
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.55
_exptl_crystal_size_min          0.49
_refine_diff_density_max         1.546
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         10767
_refine_ls_number_restraints     2332
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0963
_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)+(0.1591P)²+549.6714P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.2899
_reflns_number_gt                7182
_reflns_number_total             10767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8008267_si_003.cif
_cod_data_source_block           061002d
_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_cell_volume        33008(23)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'C621 H684 Eu12 N72 O198 '
_cod_database_code               4305894
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
Eu1 Eu 0.86575(2) 0.68288(3) 0.53473(6) 0.0616(3) Uani 1 1 d . . .
Eu2 Eu 0.6667 0.3333 0.63695(7) 0.0616(4) Uani 1 3 d S . .
N1 N 0.7526(7) 0.6046(7) 0.6060(11) 0.111(4) Uani 1 1 d U . .
H1 H 0.7321 0.5942 0.6265 0.133 Uiso 1 1 calc R . .
N2 N 0.7842(6) 0.7166(6) 0.4606(10) 0.111(4) Uani 1 1 d DU . .
H2 H 0.7713 0.7222 0.4375 0.133 Uiso 1 1 calc R . .
N3 N 0.8005(7) 0.5945(6) 0.4046(9) 0.119(4) Uani 1 1 d DU . .
H3 H 0.7858 0.5731 0.3875 0.143 Uiso 1 1 calc R . .
N4 N 0.6860(7) 0.4184(6) 0.7638(11) 0.113(4) Uani 1 1 d U . .
H4 H 0.6959 0.4385 0.7849 0.135 Uiso 1 1 calc R . .
N5 N 0.8886(7) 0.7413(6) 0.6191(8) 0.117(5) Uani 1 1 d DU . .
N6 N 0.9291(5) 0.7266(6) 0.4626(9) 0.118(5) Uani 1 1 d DU . .
N7 N 0.8998(5) 0.6413(6) 0.5859(9) 0.112(5) Uani 1 1 d DU . .
N8 N 0.6214(7) 0.3561(6) 0.5752(9) 0.121(5) Uani 1 1 d DU . .
O1 O 0.7361(4) 0.6020(4) 0.7189(7) 0.096(3) Uani 1 1 d U . .
O2 O 0.6418(4) 0.5182(4) 0.7402(7) 0.095(3) Uani 1 1 d U . .
O3 O 0.7209(4) 0.5458(4) 0.8672(7) 0.100(4) Uani 1 1 d U . .
O4 O 0.7352(4) 0.4997(4) 0.7450(7) 0.096(3) Uani 1 1 d U . .
O5 O 0.8082(5) 0.6557(4) 0.5860(8) 0.086(3) Uani 1 1 d U . .
O6 O 0.8358(4) 0.7076(4) 0.4774(7) 0.085(3) Uani 1 1 d U . .
O7 O 0.8343(5) 0.6264(5) 0.4806(8) 0.095(3) Uani 1 1 d U . .
O8 O 0.6949(4) 0.3871(4) 0.6973(7) 0.083(3) Uani 1 1 d U . .
O9 O 0.8958(6) 0.7142(5) 0.6257(8) 0.127(4) Uani 1 1 d DU . .
O10 O 0.8692(5) 0.7411(5) 0.5785(6) 0.101(3) Uani 1 1 d DU . .
O11 O 0.8915(7) 0.7629(6) 0.6595(8) 0.159(7) Uani 1 1 d DU . .
O12 O 0.9030(4) 0.6939(4) 0.4485(7) 0.104(3) Uani 1 1 d DU . .
O13 O 0.9273(5) 0.7420(5) 0.5063(7) 0.130(5) Uani 1 1 d DU . .
O14 O 0.9607(6) 0.7424(7) 0.4353(11) 0.187(9) Uani 1 1 d DU . .
O15 O 0.9170(5) 0.6641(5) 0.5467(8) 0.117(4) Uani 1 1 d DU . .
O16 O 0.8648(4) 0.6325(5) 0.5972(7) 0.103(3) Uani 1 1 d DU . .
O17 O 0.9124(6) 0.6202(7) 0.6038(10) 0.163(7) Uani 1 1 d DU . .
O18 O 0.6412(5) 0.3765(4) 0.6150(7) 0.105(3) Uani 1 1 d DU . .
O19 O 0.6194(7) 0.3240(5) 0.5661(9) 0.143(6) Uani 1 1 d DU . .
O20 O 0.6123(8) 0.3717(6) 0.5377(10) 0.167(7) Uani 1 1 d DU . .
O21 O 0.7767(5) 0.4725(6) 0.9088(10) 0.149(6) Uani 1 1 d DU . .
O22 O 0.9689(11) 0.6089(9) 0.1296(14) 0.218(11) Uani 1 1 d DU . .
C1 C 0.7076(5) 0.5407(5) 0.7693(9) 0.067(3) Uani 1 1 d U . .
C2 C 0.7166(7) 0.5834(6) 0.7718(10) 0.085(3) Uani 1 1 d U . .
H2A H 0.6927 0.5842 0.7761 0.101 Uiso 1 1 calc R . .
H2B H 0.7336 0.5968 0.8027 0.101 Uiso 1 1 calc R . .
C3 C 0.6781(6) 0.5208(6) 0.7239(10) 0.082(3) Uani 1 1 d U . .
H3A H 0.6874 0.5356 0.6901 0.098 Uiso 1 1 calc R . .
H3B H 0.6742 0.4949 0.7176 0.098 Uiso 1 1 calc R . .
C4 C 0.6905(7) 0.5206(7) 0.8214(10) 0.087(4) Uani 1 1 d U . .
H4A H 0.6864 0.4944 0.8208 0.104 Uiso 1 1 calc R . .
H4B H 0.6657 0.5193 0.8280 0.104 Uiso 1 1 calc R . .
C5 C 0.7479(6) 0.5426(6) 0.7593(11) 0.091(4) Uani 1 1 d U . .
H5A H 0.7621 0.5600 0.7291 0.110 Uiso 1 1 calc R . .
H5B H 0.7640 0.5512 0.7921 0.110 Uiso 1 1 calc R . .
C6 C 0.7787(8) 0.6378(7) 0.6150(12) 0.092(4) Uani 1 1 d U . .
C7 C 0.7747(7) 0.6607(6) 0.6722(10) 0.094(4) Uani 1 1 d DU . .
C8 C 0.7526(7) 0.6435(6) 0.7169(8) 0.090(4) Uani 1 1 d DU . .
C9 C 0.7503(7) 0.6643(5) 0.7582(10) 0.099(4) Uani 1 1 d DU . .
H9 H 0.7366 0.6520 0.7900 0.118 Uiso 1 1 calc R . .
C10 C 0.7682(7) 0.7035(6) 0.7536(10) 0.103(5) Uani 1 1 d DU . .
H10 H 0.7649 0.7184 0.7804 0.123 Uiso 1 1 calc R . .
C11 C 0.7905(8) 0.7202(7) 0.7103(9) 0.102(5) Uani 1 1 d DU . .
H11 H 0.8054 0.7473 0.7089 0.123 Uiso 1 1 calc R . .
C12 C 0.7922(7) 0.6994(6) 0.6683(10) 0.101(4) Uani 1 1 d DU . .
H12 H 0.8057 0.7119 0.6365 0.121 Uiso 1 1 calc R . .
C13 C 0.7557(8) 0.5846(6) 0.5649(14) 0.119(4) Uani 1 1 d DU . .
H13A H 0.7811 0.5865 0.5669 0.143 Uiso 1 1 calc R . .
H13B H 0.7546 0.5965 0.5306 0.143 Uiso 1 1 calc R . .
C14 C 0.7245(6) 0.5416(5) 0.5637(12) 0.126(5) Uani 1 1 d DU . .
C15 C 0.7294(6) 0.5124(7) 0.5867(13) 0.129(5) Uani 1 1 d DU . .
H15 H 0.7533 0.5180 0.6015 0.155 Uiso 1 1 calc R . .
C16 C 0.6988(8) 0.4755(6) 0.5872(13) 0.135(6) Uani 1 1 d DU . .
H16 H 0.7006 0.4565 0.6073 0.161 Uiso 1 1 calc R . .
C17 C 0.6657(7) 0.4657(6) 0.5595(13) 0.141(6) Uani 1 1 d DU . .
H17 H 0.6448 0.4403 0.5609 0.169 Uiso 1 1 calc R . .
C18 C 0.6631(7) 0.4933(7) 0.5296(13) 0.137(6) Uani 1 1 d DU . .
H18 H 0.6429 0.4864 0.5048 0.165 Uiso 1 1 calc R . .
C19 C 0.6906(7) 0.5308(6) 0.5368(12) 0.126(5) Uani 1 1 d DU . .
H19 H 0.6862 0.5501 0.5227 0.151 Uiso 1 1 calc R . .
C20 C 0.8207(6) 0.7235(7) 0.4500(12) 0.090(3) Uani 1 1 d DU . .
C21 C 0.8431(7) 0.7506(6) 0.3977(10) 0.093(4) Uani 1 1 d DU . .
C22 C 0.8389(7) 0.7803(6) 0.3769(9) 0.093(4) Uani 1 1 d DU . .
C23 C 0.8572(7) 0.7990(7) 0.3308(10) 0.102(5) Uani 1 1 d DU . .
H23 H 0.8539 0.8192 0.3172 0.122 Uiso 1 1 calc R . .
C24 C 0.8803(7) 0.7884(7) 0.3044(11) 0.103(5) Uani 1 1 d DU . .
H24 H 0.8922 0.8004 0.2714 0.123 Uiso 1 1 calc R . .
C25 C 0.8858(7) 0.7613(7) 0.3254(10) 0.100(4) Uani 1 1 d DU . .
H25 H 0.9034 0.7556 0.3086 0.120 Uiso 1 1 calc R . .
C26 C 0.8670(6) 0.7417(7) 0.3701(9) 0.096(4) Uani 1 1 d DU . .
H26 H 0.8705 0.7214 0.3825 0.116 Uiso 1 1 calc R . .
C27 C 0.7681(8) 0.6987(9) 0.5144(11) 0.124(5) Uani 1 1 d DU . .
H27A H 0.7878 0.7110 0.5428 0.149 Uiso 1 1 calc R . .
H27B H 0.7597 0.6711 0.5136 0.149 Uiso 1 1 calc R . .
C28 C 0.7338(6) 0.7045(8) 0.5264(12) 0.128(5) Uani 1 1 d DU . .
C29 C 0.7355(6) 0.7312(8) 0.5641(12) 0.144(6) Uani 1 1 d DU . .
H29 H 0.7589 0.7486 0.5811 0.173 Uiso 1 1 calc R . .
C30 C 0.7023(7) 0.7316(8) 0.5759(12) 0.136(6) Uani 1 1 d DU . .
H30 H 0.7037 0.7521 0.5964 0.163 Uiso 1 1 calc R . .
C31 C 0.6671(6) 0.7028(9) 0.5582(13) 0.147(7) Uani 1 1 d DU . .
H31 H 0.6444 0.7012 0.5719 0.176 Uiso 1 1 calc R . .
C32 C 0.6649(6) 0.6767(8) 0.5210(13) 0.140(6) Uani 1 1 d DU . .
H32 H 0.6410 0.6580 0.5067 0.168 Uiso 1 1 calc R . .
C33 C 0.6985(7) 0.6784(7) 0.5050(11) 0.128(5) Uani 1 1 d DU . .
H33 H 0.6974 0.6610 0.4782 0.154 Uiso 1 1 calc R . .
C34 C 0.8210(8) 0.5964(7) 0.4499(10) 0.100(4) Uani 1 1 d DU . .
C35 C 0.8284(8) 0.5622(6) 0.4596(8) 0.102(4) Uani 1 1 d DU . .
C36 C 0.8273(7) 0.5359(6) 0.4219(7) 0.091(4) Uani 1 1 d DU . .
C37 C 0.8327(8) 0.5060(6) 0.4361(7) 0.105(5) Uani 1 1 d DU . .
H37 H 0.8352 0.4907 0.4091 0.126 Uiso 1 1 calc R . .
C38 C 0.8346(8) 0.4983(6) 0.4914(8) 0.109(5) Uani 1 1 d DU . .
H38 H 0.8330 0.4752 0.5029 0.131 Uiso 1 1 calc R . .
C39 C 0.8388(7) 0.5261(6) 0.5278(7) 0.097(4) Uani 1 1 d DU . .
H39 H 0.8458 0.5245 0.5639 0.117 Uiso 1 1 calc R . .
C40 C 0.8334(8) 0.5555(6) 0.5139(7) 0.107(4) Uani 1 1 d DU . .
H40 H 0.8330 0.5717 0.5412 0.129 Uiso 1 1 calc R . .
C41 C 0.8057(8) 0.6322(6) 0.3871(10) 0.114(4) Uani 1 1 d DU . .
H41A H 0.8330 0.6501 0.3793 0.137 Uiso 1 1 calc R . .
H41B H 0.7974 0.6432 0.4162 0.137 Uiso 1 1 calc R . .
C42 C 0.7818(7) 0.6259(7) 0.3369(8) 0.119(5) Uani 1 1 d DU . .
C43 C 0.8066(6) 0.6444(8) 0.2938(11) 0.133(5) Uani 1 1 d DU . .
H43 H 0.8335 0.6573 0.2992 0.159 Uiso 1 1 calc R . .
C44 C 0.7919(7) 0.6439(8) 0.2438(9) 0.147(6) Uani 1 1 d DU . .
H44 H 0.8087 0.6574 0.2150 0.177 Uiso 1 1 calc R . .
C45 C 0.7526(8) 0.6238(9) 0.2347(9) 0.146(7) Uani 1 1 d DU . .
H45 H 0.7429 0.6198 0.1990 0.175 Uiso 1 1 calc R . .
C46 C 0.7277(6) 0.6099(9) 0.2784(11) 0.138(6) Uani 1 1 d DU . .
H46 H 0.7012 0.6010 0.2739 0.165 Uiso 1 1 calc R . .
C47 C 0.7424(7) 0.6093(8) 0.3283(9) 0.120(5) Uani 1 1 d DU . .
H47 H 0.7254 0.5974 0.3576 0.144 Uiso 1 1 calc R . .
C48 C 0.7059(7) 0.4142(7) 0.7268(12) 0.091(4) Uani 1 1 d U . .
C49 C 0.7506(6) 0.4548(5) 0.7117(11) 0.093(4) Uani 1 1 d DU . .
C50 C 0.7632(6) 0.4929(5) 0.7233(11) 0.094(4) Uani 1 1 d DU . .
C51 C 0.7994(6) 0.5209(6) 0.7129(12) 0.103(4) Uani 1 1 d DU . .
H51 H 0.8072 0.5470 0.7188 0.124 Uiso 1 1 calc R . .
C52 C 0.8243(7) 0.5101(6) 0.6934(12) 0.109(5) Uani 1 1 d DU . .
H52 H 0.8508 0.5283 0.6926 0.131 Uiso 1 1 calc R . .
C53 C 0.8124(6) 0.4742(5) 0.6753(11) 0.097(5) Uani 1 1 d DU . .
H53 H 0.8281 0.4687 0.6530 0.117 Uiso 1 1 calc R . .
C54 C 0.7770(6) 0.4467(6) 0.6903(10) 0.095(4) Uani 1 1 d DU . .
H54 H 0.7703 0.4208 0.6859 0.115 Uiso 1 1 calc R . .
C55 C 0.6477(9) 0.3892(8) 0.7690(14) 0.122(5) Uani 1 1 d U . .
H55A H 0.6466 0.3647 0.7775 0.146 Uiso 1 1 calc R . .
H55B H 0.6341 0.3861 0.7346 0.146 Uiso 1 1 calc R . .
C56 C 0.6280(8) 0.4000(8) 0.8159(10) 0.128(5) Uani 1 1 d DU . .
C57 C 0.6033(8) 0.4136(8) 0.8005(9) 0.136(6) Uani 1 1 d DU . .
H57 H 0.6000 0.4172 0.7635 0.163 Uiso 1 1 calc R . .
C58 C 0.5842(7) 0.4214(8) 0.8387(12) 0.137(6) Uani 1 1 d DU . .
H58 H 0.5674 0.4301 0.8277 0.164 Uiso 1 1 calc R . .
C59 C 0.5884(8) 0.4172(8) 0.8929(11) 0.145(7) Uani 1 1 d DU . .
H59 H 0.5766 0.4251 0.9189 0.174 Uiso 1 1 calc R . .
C60 C 0.6104(9) 0.4012(8) 0.9090(9) 0.139(7) Uani 1 1 d DU . .
H60 H 0.6114 0.3954 0.9458 0.166 Uiso 1 1 calc R . .
C61 C 0.6305(8) 0.3940(8) 0.8708(12) 0.128(6) Uani 1 1 d DU . .
H61 H 0.6468 0.3847 0.8822 0.154 Uiso 1 1 calc R . .
C62 C 0.7373(7) 0.4651(9) 0.9156(14) 0.145(7) Uani 1 1 d DU . .
H62A H 0.7241 0.4579 0.8804 0.174 Uiso 1 1 calc R . .
H62B H 0.7380 0.4887 0.9282 0.174 Uiso 1 1 calc R . .
C63 C 0.7147(7) 0.4324(9) 0.9570(14) 0.143(9) Uani 1 1 d DU . .
H63A H 0.7093 0.4080 0.9413 0.215 Uiso 1 1 calc R . .
H63B H 0.6906 0.4315 0.9659 0.215 Uiso 1 1 calc R . .
H63C H 0.7299 0.4373 0.9899 0.215 Uiso 1 1 calc R . .
C64 C 0.7966(8) 0.4979(9) 0.8628(12) 0.138(6) Uani 1 1 d DU . .
H64A H 0.7988 0.5231 0.8689 0.166 Uiso 1 1 calc R . .
H64B H 0.7816 0.4868 0.8295 0.166 Uiso 1 1 calc R . .
C65 C 0.8370(7) 0.5030(10) 0.8557(15) 0.160(11) Uani 1 1 d DU . .
H65A H 0.8486 0.5052 0.8912 0.240 Uiso 1 1 calc R . .
H65B H 0.8530 0.5262 0.8347 0.240 Uiso 1 1 calc R . .
H65C H 0.8350 0.4808 0.8366 0.240 Uiso 1 1 calc R . .
C66 C 0.9680(12) 0.6271(12) 0.1808(16) 0.221(12) Uani 1 1 d DU . .
H66A H 0.9648 0.6097 0.2110 0.265 Uiso 1 1 calc R . .
H66B H 0.9457 0.6308 0.1807 0.265 Uiso 1 1 calc R . .
C67 C 1.0044(11) 0.6658(10) 0.1905(16) 0.193(13) Uani 1 1 d DU . .
H67A H 1.0250 0.6616 0.2028 0.289 Uiso 1 1 calc R . .
H67B H 0.9993 0.6801 0.2181 0.289 Uiso 1 1 calc R . .
H67C H 1.0120 0.6805 0.1569 0.289 Uiso 1 1 calc R . .
C68 C 0.9363(12) 0.5709(12) 0.115(2) 0.230(13) Uani 1 1 d DU . .
H68A H 0.9138 0.5735 0.1066 0.277 Uiso 1 1 calc R . .
H68B H 0.9297 0.5535 0.1464 0.277 Uiso 1 1 calc R . .
C69 C 0.9455(17) 0.5528(11) 0.0656(19) 0.244(18) Uani 1 1 d DU . .
H69A H 0.9418 0.5635 0.0322 0.366 Uiso 1 1 calc R . .
H69B H 0.9284 0.5251 0.0658 0.366 Uiso 1 1 calc R . .
H69C H 0.9720 0.5585 0.0678 0.366 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'
Eu Eu -0.1578 3.6682 '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
O5 Eu1 O6 85.8(5) . . ?
O5 Eu1 O7 85.9(6) . . ?
O6 Eu1 O7 85.8(6) . . ?
O5 Eu1 O12 153.1(6) . . ?
O6 Eu1 O12 78.7(6) . . ?
O7 Eu1 O12 71.2(5) . . ?
O5 Eu1 O10 77.8(6) . . ?
O6 Eu1 O10 70.8(5) . . ?
O7 Eu1 O10 152.1(6) . . ?
O12 Eu1 O10 116.7(5) . . ?
O5 Eu1 O13 148.6(6) . . ?
O6 Eu1 O13 84.5(7) . . ?
O7 Eu1 O13 123.0(6) . . ?
O12 Eu1 O13 51.8(4) . . ?
O10 Eu1 O13 70.8(6) . . ?
O5 Eu1 O16 71.7(5) . . ?
O6 Eu1 O16 152.9(5) . . ?
O7 Eu1 O16 77.9(6) . . ?
O12 Eu1 O16 115.2(5) . . ?
O10 Eu1 O16 117.0(5) . . ?
O13 Eu1 O16 122.5(6) . . ?
O5 Eu1 O15 123.4(5) . . ?
O6 Eu1 O15 148.2(6) . . ?
O7 Eu1 O15 84.5(6) . . ?
O12 Eu1 O15 69.5(6) . . ?
O10 Eu1 O15 123.4(6) . . ?
O13 Eu1 O15 75.7(6) . . ?
O16 Eu1 O15 51.8(4) . . ?
O5 Eu1 O9 82.6(7) . . ?
O6 Eu1 O9 121.9(5) . . ?
O7 Eu1 O9 148.8(6) . . ?
O12 Eu1 O9 124.3(6) . . ?
O10 Eu1 O9 51.1(4) . . ?
O13 Eu1 O9 77.4(6) . . ?
O16 Eu1 O9 71.0(6) . . ?
O15 Eu1 O9 78.0(6) . . ?
O8 Eu2 O8 85.3(7) 3_665 . ?
O8 Eu2 O8 85.3(7) 3_665 2_655 ?
O8 Eu2 O8 85.3(7) . 2_655 ?
O8 Eu2 O19 85.0(7) 3_665 2_655 ?
O8 Eu2 O19 148.1(5) . 2_655 ?
O8 Eu2 O19 124.0(5) 2_655 2_655 ?
O8 Eu2 O19 124.0(5) 3_665 3_665 ?
O8 Eu2 O19 85.0(7) . 3_665 ?
O8 Eu2 O19 148.1(5) 2_655 3_665 ?
O19 Eu2 O19 75.4(9) 2_655 3_665 ?
O8 Eu2 O19 148.1(5) 3_665 . ?
O8 Eu2 O19 124.0(5) . . ?
O8 Eu2 O19 85.0(7) 2_655 . ?
O19 Eu2 O19 75.4(9) 2_655 . ?
O19 Eu2 O19 75.4(9) 3_665 . ?
O8 Eu2 O18 71.3(5) 3_665 3_665 ?
O8 Eu2 O18 80.5(6) . 3_665 ?
O8 Eu2 O18 153.4(6) 2_655 3_665 ?
O19 Eu2 O18 67.6(6) 2_655 3_665 ?
O19 Eu2 O18 52.8(4) 3_665 3_665 ?
O19 Eu2 O18 121.5(8) . 3_665 ?
O8 Eu2 O18 80.5(6) 3_665 2_655 ?
O8 Eu2 O18 153.4(6) . 2_655 ?
O8 Eu2 O18 71.3(5) 2_655 2_655 ?
O19 Eu2 O18 52.8(4) 2_655 2_655 ?
O19 Eu2 O18 121.5(8) 3_665 2_655 ?
O19 Eu2 O18 67.6(6) . 2_655 ?
O18 Eu2 O18 115.4(3) 3_665 2_655 ?
O8 Eu2 O18 153.4(6) 3_665 . ?
O8 Eu2 O18 71.3(5) . . ?
O8 Eu2 O18 80.5(6) 2_655 . ?
O19 Eu2 O18 121.5(8) 2_655 . ?
O19 Eu2 O18 67.6(6) 3_665 . ?
O19 Eu2 O18 52.8(4) . . ?
O18 Eu2 O18 115.4(3) 3_665 . ?
O18 Eu2 O18 115.4(3) 2_655 . ?
O8 Eu2 N8 83.4(7) 3_665 2_655 ?
O8 Eu2 N8 168.1(6) . 2_655 ?
O8 Eu2 N8 97.7(5) 2_655 2_655 ?
O19 Eu2 N8 26.4(4) 2_655 2_655 ?
O19 Eu2 N8 98.0(7) 3_665 2_655 ?
O19 Eu2 N8 67.9(6) . 2_655 ?
O18 Eu2 N8 92.1(6) 3_665 2_655 ?
O18 Eu2 N8 26.4(3) 2_655 2_655 ?
O18 Eu2 N8 120.6(6) . 2_655 ?
O8 Eu2 N8 97.7(5) 3_665 3_665 ?
O8 Eu2 N8 83.4(7) . 3_665 ?
O8 Eu2 N8 168.1(6) 2_655 3_665 ?
O19 Eu2 N8 67.9(6) 2_655 3_665 ?
O19 Eu2 N8 26.4(4) 3_665 3_665 ?
O19 Eu2 N8 98.0(7) . 3_665 ?
O18 Eu2 N8 26.4(3) 3_665 3_665 ?
O18 Eu2 N8 120.6(6) 2_655 3_665 ?
O18 Eu2 N8 92.1(6) . 3_665 ?
N8 Eu2 N8 94.2(7) 2_655 3_665 ?
C6 N1 C13 120(2) . . ?
C6 N1 H1 120.0 . . ?
C13 N1 H1 120.0 . . ?
C20 N2 C27 116(2) . . ?
C20 N2 H2 122.2 . . ?
C27 N2 H2 122.2 . . ?
C34 N3 C41 114.0(17) . . ?
C34 N3 H3 123.0 . . ?
C41 N3 H3 123.0 . . ?
C48 N4 C55 117(2) . . ?
C48 N4 H4 121.5 . . ?
C55 N4 H4 121.5 . . ?
O10 N5 O9 119.9(16) . . ?
O10 N5 O11 117.8(16) . . ?
O9 N5 O11 119.7(17) . . ?
O12 N6 O13 121.9(16) . . ?
O12 N6 O14 118.3(16) . . ?
O13 N6 O14 119.1(16) . . ?
O17 N7 O15 119.3(16) . . ?
O17 N7 O16 119.1(16) . . ?
O15 N7 O16 119.0(15) . . ?
O20 N8 O18 119.2(16) . . ?
O20 N8 O19 119.0(17) . . ?
O18 N8 O19 119.3(15) . . ?
C8 O1 C2 115.0(15) . . ?
C22 O2 C3 119.3(16) 9_565 . ?
C36 O3 C4 116.4(15) 5_655 . ?
C50 O4 C5 116.7(15) . . ?
C6 O5 Eu1 172.2(15) . . ?
C20 O6 Eu1 174.3(16) . . ?
C34 O7 Eu1 173.7(17) . . ?
C48 O8 Eu2 173.6(15) . . ?
N5 O9 Eu1 93.2(11) . . ?
N5 O10 Eu1 95.5(11) . . ?
N6 O12 Eu1 93.5(11) . . ?
N6 O13 Eu1 92.6(11) . . ?
N7 O15 Eu1 94.1(10) . . ?
N7 O16 Eu1 94.1(10) . . ?
N8 O18 Eu2 93.7(10) . . ?
N8 O19 Eu2 93.9(11) . . ?
C62 O21 C64 113(2) . . ?
C66 O22 C68 120(3) . . ?
C4 C1 C3 108.6(18) . . ?
C4 C1 C2 110.5(17) . . ?
C3 C1 C2 107.2(17) . . ?
C4 C1 C5 109.9(18) . . ?
C3 C1 C5 114.3(17) . . ?
C2 C1 C5 106.3(16) . . ?
O1 C2 C1 106.6(17) . . ?
O1 C2 H2A 110.4 . . ?
C1 C2 H2A 110.4 . . ?
O1 C2 H2B 110.4 . . ?
C1 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
O2 C3 C1 108.7(17) . . ?
O2 C3 H3A 110.0 . . ?
C1 C3 H3A 110.0 . . ?
O2 C3 H3B 110.0 . . ?
C1 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
C1 C4 O3 105.5(17) . . ?
C1 C4 H4A 110.6 . . ?
O3 C4 H4A 110.6 . . ?
C1 C4 H4B 110.6 . . ?
O3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.8 . . ?
O4 C5 C1 102.5(16) . . ?
O4 C5 H5A 111.3 . . ?
C1 C5 H5A 111.3 . . ?
O4 C5 H5B 111.3 . . ?
C1 C5 H5B 111.3 . . ?
H5A C5 H5B 109.2 . . ?
N1 C6 O5 124(3) . . ?
N1 C6 C7 118(2) . . ?
O5 C6 C7 118(2) . . ?
C12 C7 C8 118(2) . . ?
C12 C7 C6 114.8(19) . . ?
C8 C7 C6 126.7(18) . . ?
C9 C8 C7 122(2) . . ?
C9 C8 O1 123.5(18) . . ?
C7 C8 O1 114.5(17) . . ?
C8 C9 C10 119(2) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 118(2) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
C10 C11 C12 122(3) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C11 120(2) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N1 C13 C14 115(3) . . ?
N1 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
N1 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.5 . . ?
C19 C14 C15 117.5(13) . . ?
C19 C14 C13 119(2) . . ?
C15 C14 C13 123(2) . . ?
C16 C15 C14 118.7(13) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C17 C16 C15 121.7(14) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.2(13) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C19 C18 C17 118.4(14) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C14 122.6(14) . . ?
C18 C19 H19 118.7 . . ?
C14 C19 H19 118.7 . . ?
O6 C20 N2 122(2) . . ?
O6 C20 C21 120.6(17) . . ?
N2 C20 C21 118(2) . . ?
C26 C21 C22 117(2) . . ?
C26 C21 C20 116.4(16) . . ?
C22 C21 C20 127.0(17) . . ?
C23 C22 C21 122(2) . . ?
C23 C22 O2 122.3(16) . 14_654 ?
C21 C22 O2 116.1(17) . 14_654 ?
C22 C23 C24 119(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 119(2) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 122(2) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 121(2) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
N2 C27 C28 108(2) . . ?
N2 C27 H27A 110.1 . . ?
C28 C27 H27A 110.1 . . ?
N2 C27 H27B 110.1 . . ?
C28 C27 H27B 110.1 . . ?
H27A C27 H27B 108.5 . . ?
C33 C28 C29 118.4(13) . . ?
C33 C28 C27 118(2) . . ?
C29 C28 C27 123(2) . . ?
C30 C29 C28 118.4(14) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C29 C30 C31 121.3(14) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 120.2(14) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 118.1(14) . . ?
C31 C32 H32 120.9 . . ?
C33 C32 H32 120.9 . . ?
C32 C33 C28 122.5(14) . . ?
C32 C33 H33 118.7 . . ?
C28 C33 H33 118.7 . . ?
O7 C34 N3 119.3(19) . . ?
O7 C34 C35 124.0(18) . . ?
N3 C34 C35 117(2) . . ?
C36 C35 C40 116.4(12) . . ?
C36 C35 C34 128.2(16) . . ?
C40 C35 C34 115.2(16) . . ?
C37 C36 C35 122.6(13) . . ?
C37 C36 O3 123.3(14) . 5_654 ?
C35 C36 O3 113.6(14) . 5_654 ?
C36 C37 C38 119.3(13) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C39 C38 C37 116.9(12) . . ?
C39 C38 H38 121.6 . . ?
C37 C38 H38 121.6 . . ?
C40 C39 C38 122.5(13) . . ?
C40 C39 H39 118.8 . . ?
C38 C39 H39 118.8 . . ?
C39 C40 C35 120.9(13) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
N3 C41 C42 108.4(15) . . ?
N3 C41 H41A 110.0 . . ?
C42 C41 H41A 110.0 . . ?
N3 C41 H41B 110.0 . . ?
C42 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
C43 C42 C47 118.6(13) . . ?
C43 C42 C41 108(2) . . ?
C47 C42 C41 133(2) . . ?
C44 C43 C42 119.5(13) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 121.1(14) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C46 C45 C44 119.5(14) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C47 C46 C45 118.3(14) . . ?
C47 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
C46 C47 C42 121.7(14) . . ?
C46 C47 H47 119.1 . . ?
C42 C47 H47 119.1 . . ?
O8 C48 N4 126(3) . . ?
O8 C48 C49 117(2) . . ?
N4 C48 C49 116.5(19) . . ?
C54 C49 C50 117(2) . . ?
C54 C49 C48 114.8(16) . . ?
C50 C49 C48 128.4(17) . . ?
C51 C50 C49 122(2) . . ?
C51 C50 O4 123.6(17) . . ?
C49 C50 O4 114.4(17) . . ?
C50 C51 C52 117(2) . . ?
C50 C51 H51 121.3 . . ?
C52 C51 H51 121.3 . . ?
C53 C52 C51 122(2) . . ?
C53 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
C54 C53 C52 117(2) . . ?
C54 C53 H53 121.6 . . ?
C52 C53 H53 121.6 . . ?
C53 C54 C49 123(2) . . ?
C53 C54 H54 118.6 . . ?
C49 C54 H54 118.6 . . ?
N4 C55 C56 109(2) . . ?
N4 C55 H55A 109.8 . . ?
C56 C55 H55A 109.8 . . ?
N4 C55 H55B 109.8 . . ?
C56 C55 H55B 109.8 . . ?
H55A C55 H55B 108.3 . . ?
C61 C56 C57 117.3(13) . . ?
C61 C56 C55 125(3) . . ?
C57 C56 C55 117(2) . . ?
C58 C57 C56 119.8(14) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C57 C58 C59 122.3(14) . . ?
C57 C58 H58 118.8 . . ?
C59 C58 H58 118.8 . . ?
C58 C59 C60 118.9(14) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
C61 C60 C59 119.0(14) . . ?
C61 C60 H60 120.5 . . ?
C59 C60 H60 120.5 . . ?
C60 C61 C56 122.3(14) . . ?
C60 C61 H61 118.9 . . ?
C56 C61 H61 118.9 . . ?
O21 C62 C63 111.4(17) . . ?
O21 C62 H62A 109.3 . . ?
C63 C62 H62A 109.3 . . ?
O21 C62 H62B 109.3 . . ?
C63 C62 H62B 109.3 . . ?
H62A C62 H62B 108.0 . . ?
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 110.8(17) . . ?
O21 C64 H64A 109.5 . . ?
C65 C64 H64A 109.5 . . ?
O21 C64 H64B 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
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 . . ?
O22 C66 C67 113(2) . . ?
O22 C66 H66A 109.0 . . ?
C67 C66 H66A 109.0 . . ?
O22 C66 H66B 109.0 . . ?
C67 C66 H66B 109.0 . . ?
H66A C66 H66B 107.8 . . ?
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 . . ?
O22 C68 C69 112.2(19) . . ?
O22 C68 H68A 109.2 . . ?
C69 C68 H68A 109.2 . . ?
O22 C68 H68B 109.2 . . ?
C69 C68 H68B 109.2 . . ?
H68A C68 H68B 107.9 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 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
Eu1 O5 2.336(16) . ?
Eu1 O6 2.338(13) . ?
Eu1 O7 2.345(16) . ?
Eu1 O12 2.473(17) . ?
Eu1 O10 2.478(15) . ?
Eu1 O13 2.489(17) . ?
Eu1 O16 2.493(16) . ?
Eu1 O15 2.504(16) . ?
Eu1 O9 2.524(19) . ?
Eu2 O8 2.356(12) 3_665 ?
Eu2 O8 2.356(12) . ?
Eu2 O8 2.356(12) 2_655 ?
Eu2 O19 2.433(18) 2_655 ?
Eu2 O19 2.433(19) 3_665 ?
Eu2 O19 2.433(18) . ?
Eu2 O18 2.438(14) 3_665 ?
Eu2 O18 2.438(14) 2_655 ?
Eu2 O18 2.438(14) . ?
Eu2 N8 2.812(18) 2_655 ?
Eu2 N8 2.812(18) 3_665 ?
N1 C6 1.22(3) . ?
N1 C13 1.32(3) . ?
N1 H1 0.8600 . ?
N2 C20 1.352(17) . ?
N2 C27 1.470(18) . ?
N2 H2 0.8600 . ?
N3 C34 1.346(17) . ?
N3 C41 1.464(17) . ?
N3 H3 0.8600 . ?
N4 C48 1.26(3) . ?
N4 C55 1.38(3) . ?
N4 H4 0.8600 . ?
N5 O10 1.245(15) . ?
N5 O9 1.249(15) . ?
N5 O11 1.270(15) . ?
N6 O12 1.236(15) . ?
N6 O13 1.243(15) . ?
N6 O14 1.271(15) . ?
N7 O17 1.245(15) . ?
N7 O15 1.255(15) . ?
N7 O16 1.276(15) . ?
N8 O20 1.251(15) . ?
N8 O18 1.253(15) . ?
N8 O19 1.254(15) . ?
O1 C8 1.44(3) . ?
O1 C2 1.49(3) . ?
O2 C22 1.39(2) 9_565 ?
O2 C3 1.44(2) . ?
O3 C36 1.40(2) 5_655 ?
O3 C4 1.57(3) . ?
O4 C50 1.37(3) . ?
O4 C5 1.55(3) . ?
O5 C6 1.24(3) . ?
O6 C20 1.26(3) . ?
O7 C34 1.27(3) . ?
O8 C48 1.18(3) . ?
O21 C62 1.443(17) . ?
O21 C64 1.446(17) . ?
O22 C66 1.445(19) . ?
O22 C68 1.456(19) . ?
C1 C4 1.47(3) . ?
C1 C3 1.51(3) . ?
C1 C2 1.54(3) . ?
C1 C5 1.58(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 1.71(4) . ?
C7 C12 1.331(17) . ?
C7 C8 1.347(17) . ?
C8 C9 1.329(17) . ?
C9 C10 1.350(17) . ?
C9 H9 0.9300 . ?
C10 C11 1.320(17) . ?
C10 H10 0.9300 . ?
C11 C12 1.334(17) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.523(17) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C19 1.356(15) . ?
C14 C15 1.383(16) . ?
C15 C16 1.354(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.346(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.357(16) . ?
C17 H17 0.9300 . ?
C18 C19 1.343(15) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.61(3) . ?
C21 C26 1.347(17) . ?
C21 C22 1.364(16) . ?
C22 C23 1.339(17) . ?
C22 O2 1.39(2) 14_654 ?
C23 C24 1.345(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.302(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.325(17) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.512(17) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C33 1.360(15) . ?
C28 C29 1.375(16) . ?
C29 C30 1.354(16) . ?
C29 H29 0.9300 . ?
C30 C31 1.356(16) . ?
C30 H30 0.9300 . ?
C31 C32 1.344(16) . ?
C31 H31 0.9300 . ?
C32 C33 1.356(15) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.54(3) . ?
C35 C36 1.373(15) . ?
C35 C40 1.380(15) . ?
C36 C37 1.348(14) . ?
C36 O3 1.40(2) 5_654 ?
C37 C38 1.388(15) . ?
C37 H37 0.9300 . ?
C38 C39 1.356(15) . ?
C38 H38 0.9300 . ?
C39 C40 1.328(15) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.487(17) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.371(16) . ?
C42 C47 1.374(15) . ?
C43 C44 1.344(16) . ?
C43 H43 0.9300 . ?
C44 C45 1.366(16) . ?
C44 H44 0.9300 . ?
C45 C46 1.364(16) . ?
C45 H45 0.9300 . ?
C46 C47 1.352(16) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.73(3) . ?
C49 C54 1.342(16) . ?
C49 C50 1.364(16) . ?
C50 C51 1.327(17) . ?
C51 C52 1.346(17) . ?
C51 H51 0.9300 . ?
C52 C53 1.328(17) . ?
C52 H52 0.9300 . ?
C53 C54 1.326(17) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.56(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 C61 1.369(16) . ?
C56 C57 1.382(16) . ?
C57 C58 1.329(16) . ?
C57 H57 0.9300 . ?
C58 C59 1.348(16) . ?
C58 H58 0.9300 . ?
C59 C60 1.365(16) . ?
C59 H59 0.9300 . ?
C60 C61 1.343(16) . ?
C60 H60 0.9300 . ?
C61 H61 0.9300 . ?
C62 C63 1.525(18) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.518(18) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 C67 1.507(19) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C69 1.533(19) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
