#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/33/4343399.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_4343399
loop_
_publ_author_name
'Hu, Fa-Lu'
'Jiang, Fei-Long'
'Zheng, Jun'
'Wu, Ming-Yan'
'Pang, Jian-Dong'
'Hong, Mao-Chun'
_publ_section_title
;
 Magnetic Properties of 3D Heptanuclear Lanthanide Frameworks Supported by
 Mixed Ligands.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6081
_journal_page_last               6083
_journal_paper_doi               10.1021/acs.inorgchem.5b00917
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C88 H71 Gd7 N3 O39.5'
_chemical_formula_weight         2903.22
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                99.309(2)
_cell_angle_beta                 106.023(2)
_cell_angle_gamma                112.189(2)
_cell_formula_units_Z            2
_cell_length_a                   13.9029(3)
_cell_length_b                   16.9641(3)
_cell_length_c                   22.0259(5)
_cell_measurement_reflns_used    24204
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.3230
_cell_measurement_theta_min      3.9050
_cell_volume                     4411.9(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.5594
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47345
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.615
_diffrn_reflns_theta_min         3.531
_exptl_absorpt_coefficient_mu    34.248
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79194
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.185
_exptl_crystal_description       prism
_exptl_crystal_F_000             2768
_refine_diff_density_max         3.635
_refine_diff_density_min         -2.228
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1180
_refine_ls_number_reflns         18307
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0341P)²+41.7641P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1084
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16232
_reflns_number_total             18307
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00917_si_002.cif
_cod_data_source_block
G:\paper\201411~1\RECLUS~1\Ln7\MANUSC~1\submited\_HE16B~1\exp_2805
_cod_depositor_comments
'Adding full bibliography for 4343398--4343399.cif.'
_cod_original_cell_volume        4411.89(18)
_cod_original_formula_sum        'C88 H71 Gd7 N3 O39.50'
_cod_database_code               4343399
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Gd1 Gd 0.93622(3) 0.83145(3) 0.39052(2) 0.03661(12) Uani 1 1 d . . .
Gd2 Gd 0.96768(4) 0.64643(4) 0.44971(2) 0.03944(12) Uani 1 1 d . . .
Gd3 Gd 0.67966(3) 0.62819(3) 0.37096(2) 0.03218(10) Uani 1 1 d . . .
Gd4 Gd 0.85131(3) 0.61745(3) 0.26686(2) 0.02321(8) Uani 1 1 d . . .
Gd5 Gd 0.84956(3) 0.60819(2) 0.09081(2) 0.01545(7) Uani 1 1 d . . .
Gd6 Gd 0.60066(3) 0.59755(2) 0.12997(2) 0.01739(7) Uani 1 1 d . . .
Gd7 Gd 0.66957(3) 0.40898(2) 0.12465(2) 0.01869(8) Uani 1 1 d . . .
O1 O 0.9916(4) 0.7217(4) 0.3735(2) 0.0300(11) Uani 1 1 d . . .
O2 O 0.8597(4) 0.7231(4) 0.4434(2) 0.0366(13) Uani 1 1 d . . .
O3 O 0.7995(4) 0.5681(4) 0.3524(2) 0.0325(11) Uani 1 1 d . . .
O4 O 0.7785(4) 0.7051(3) 0.3129(2) 0.0263(10) Uani 1 1 d . . .
O5 O 0.6637(3) 0.5253(3) 0.1995(2) 0.0183(8) Uani 1 1 d . . .
O6 O 0.8426(3) 0.5335(3) 0.1699(2) 0.0190(8) Uani 1 1 d . . .
O7 O 0.7964(3) 0.6708(3) 0.1774(2) 0.0189(8) Uani 1 1 d . . .
O8 O 0.6617(3) 0.5179(3) 0.0702(2) 0.0157(8) Uani 1 1 d . . .
O9 O 1.0260(4) 0.6971(4) 0.2641(2) 0.0302(11) Uani 1 1 d . . .
O10 O 1.0229(3) 0.7151(3) 0.1654(2) 0.0197(8) Uani 1 1 d . . .
O11 O 1.0914(4) 0.8997(4) 0.3487(3) 0.0375(13) Uani 1 1 d . . .
O12 O 0.9155(4) 0.8465(3) 0.2835(3) 0.0328(12) Uani 1 1 d . . .
O13 O 1.0609(6) 0.8896(6) 0.4981(3) 0.076(2) Uani 1 1 d . . .
O14 O 1.0818(6) 0.7800(6) 0.5335(3) 0.076(2) Uani 1 1 d . . .
O15 O 1.1923(6) 1.1338(5) 0.5866(4) 0.0690(15) Uani 1 1 d . U .
O16 O 1.3362(6) 1.2494(5) 0.5820(4) 0.0690(15) Uani 1 1 d . U .
O17 O 0.5430(5) 0.6363(5) 0.2910(3) 0.0471(16) Uani 1 1 d . . .
O18 O 0.5749(4) 0.6834(3) 0.2075(2) 0.0231(9) Uani 1 1 d . . .
O19 O 0.4408(4) 0.6044(3) 0.0652(2) 0.0211(9) Uani 1 1 d . . .
O20 O 0.4186(5) 0.6656(3) -0.0151(2) 0.0348(12) Uani 1 1 d . . .
O21 O 0.7963(4) 0.3720(3) 0.0924(3) 0.0335(12) Uani 1 1 d . . .
O22 O 0.8886(4) 0.4855(3) 0.0591(2) 0.0188(8) Uani 1 1 d . . .
O23 O 0.3450(4) 0.2971(3) -0.0789(2) 0.0247(9) Uani 1 1 d . . .
O24 O 0.1992(4) 0.2888(3) -0.0513(2) 0.0212(9) Uani 1 1 d . . .
O25 O 0.4836(4) 0.3478(3) 0.1087(2) 0.0279(10) Uani 1 1 d . . .
O26 O 0.4424(4) 0.4626(3) 0.1049(2) 0.0243(9) Uani 1 1 d . . .
O27 O 0.6321(5) 0.2660(4) 0.1462(3) 0.0373(13) Uani 1 1 d . . .
O28 O 0.7187(5) 0.3886(4) 0.2309(3) 0.0371(12) Uani 1 1 d . . .
O29 O 0.5270(10) 0.4272(8) 0.2502(6) 0.041(3) Uani 0.5 1 d . . P
O30 O 0.5696(8) 0.4739(7) 0.2939(5) 0.0236(19) Uani 0.5 1 d . . P
O31 O 0.5636(11) 0.4921(7) 0.3561(6) 0.036(2) Uani 0.5 1 d . . P
O32 O 0.4898(7) 0.5084(6) 0.3610(4) 0.0247(19) Uani 0.5 1 d . . P
O33 O 0.6919(10) 0.5552(10) 0.4572(5) 0.065(4) Uani 0.6 1 d . . P
O34 O 0.8572(12) 0.5064(12) 0.4541(7) 0.051(4) Uani 0.4 1 d . . P
O35 O 0.8560(9) 0.5549(7) 0.4981(5) 0.037(2) Uani 0.6 1 d . U P
O36 O 0.8657(17) 0.6075(18) 0.5219(11) 0.074(7) Uani 0.4 1 d . . P
O37 O 0.9831(5) 0.4508(5) 0.6036(3) 0.0539(18) Uani 1 1 d . . .
O38 O 1.0486(5) 0.4658(4) 0.7105(3) 0.0386(13) Uani 1 1 d . . .
O40 O 0.7634(3) 0.5419(3) -0.0272(2) 0.0185(8) Uani 1 1 d . . .
O41 O 0.5000 0.5000 0.5000 0.078(4) Uani 1 2 d S . P
O42 O 0.6053(14) 0.1037(8) 0.0705(6) 0.137(6) Uani 1 1 d . . .
O44 O 1.0032(5) 0.9916(4) 0.4195(4) 0.069(3) Uani 1 1 d . . .
O45 O 0.1591(2) 0.2108(2) 0.42714(17) 0.101(4) Uani 1 1 d G . .
O46 O 1.08591(18) 0.62086(19) 0.53228(9) 0.078(4) Uani 0.6 1 d G U P
N1 N 1.0145(3) 0.33263(18) -0.03140(14) 0.0168(10) Uani 1 1 d G . .
N2 N 0.3129(2) 0.24882(18) 0.35324(15) 0.058(2) Uani 1 1 d G . .
N3 N 0.7057(2) 0.25001(16) 0.36803(14) 0.070(3) Uani 1 1 d G . .
C1 C 1.07018(15) 0.73318(12) 0.22719(10) 0.0210(12) Uani 1 1 d G . .
C2 C 1.19020(15) 0.80277(13) 0.26168(11) 0.0224(13) Uani 1 1 d G . .
C3 C 1.26704(15) 0.77728(14) 0.29791(11) 0.0256(14) Uani 1 1 d G . .
H3 H 1.2432 0.7178 0.3001 0.031 Uiso 1 1 calc R U .
C4 C 1.3795(5) 0.8398(5) 0.3310(3) 0.0280(15) Uani 1 1 d . . .
H4 H 1.4323 0.8225 0.3549 0.034 Uiso 1 1 calc R U .
C5 C 1.4132(5) 0.9272(5) 0.3288(3) 0.0268(14) Uani 1 1 d . . .
H5 H 1.4895 0.9695 0.3509 0.032 Uiso 1 1 calc R U .
C6 C 1.3366(5) 0.9531(5) 0.2947(3) 0.0260(14) Uani 1 1 d . . .
H6 H 1.3603 1.0132 0.2941 0.031 Uiso 1 1 calc R U .
C7 C 1.2233(5) 0.8909(5) 0.2608(3) 0.0245(14) Uani 1 1 d . . .
C8 C 1.14318(18) 0.92115(13) 0.22426(12) 0.0279(14) Uani 1 1 d G . .
C9 C 1.1616(2) 0.95230(14) 0.17096(13) 0.0298(15) Uani 1 1 d G . .
H9 H 1.2239 0.9540 0.1603 0.036 Uiso 1 1 calc R U .
C10 C 1.0904(6) 0.9805(5) 0.1339(5) 0.0405(19) Uani 1 1 d . . .
H10 H 1.1042 1.0016 0.0983 0.049 Uiso 1 1 calc R U .
C11 C 0.9987(7) 0.9778(5) 0.1487(5) 0.047(2) Uani 1 1 d . . .
H11 H 0.9506 0.9982 0.1238 0.056 Uiso 1 1 calc R U .
C12 C 0.9774(6) 0.9455(5) 0.1997(5) 0.0390(19) Uani 1 1 d . . .
H12 H 0.9127 0.9417 0.2083 0.047 Uiso 1 1 calc R U .
C13 C 1.0496(5) 0.9183(4) 0.2390(4) 0.0293(15) Uani 1 1 d . . .
C14 C 1.0201(6) 0.8869(5) 0.2945(4) 0.0311(16) Uani 1 1 d . . .
C15 C 0.51189(15) 0.65466(16) 0.23931(11) 0.0232(13) Uani 1 1 d G . .
C16 C 0.38989(16) 0.63429(18) 0.21153(13) 0.0242(13) Uani 1 1 d G . .
C17 C 0.32169(15) 0.57554(18) 0.23654(13) 0.0323(15) Uani 1 1 d G . .
H17 H 0.3548 0.5559 0.2710 0.039 Uiso 1 1 calc R U .
C18 C 0.2062(7) 0.5449(6) 0.2122(4) 0.0399(18) Uani 1 1 d . . .
H18 H 0.1609 0.5052 0.2299 0.048 Uiso 1 1 calc R U .
C19 C 0.1584(6) 0.5737(6) 0.1616(4) 0.0378(18) Uani 1 1 d . . .
H19 H 0.0796 0.5521 0.1433 0.045 Uiso 1 1 calc R U .
C20 C 0.2257(6) 0.6338(6) 0.1380(4) 0.0345(17) Uani 1 1 d . . .
H20 H 0.1921 0.6539 0.1041 0.041 Uiso 1 1 calc R U .
C21 C 0.3427(5) 0.6663(5) 0.1625(3) 0.0239(13) Uani 1 1 d . . .
C22 C 0.3999(5) 0.7456(5) 0.1410(3) 0.0237(13) Uani 1 1 d . . .
C23 C 0.3982(6) 0.8238(5) 0.1722(3) 0.0315(16) Uani 1 1 d . . .
H23 H 0.3755 0.8251 0.2091 0.038 Uiso 1 1 calc R U .
C24 C 0.4281(7) 0.8980(5) 0.1514(4) 0.0376(18) Uani 1 1 d . . .
H24 H 0.4265 0.9499 0.1742 0.045 Uiso 1 1 calc R U .
C25 C 0.4607(6) 0.8982(5) 0.0975(4) 0.0326(16) Uani 1 1 d . . .
H25 H 0.4823 0.9500 0.0832 0.039 Uiso 1 1 calc R U .
C26 C 0.4612(5) 0.8212(4) 0.0648(3) 0.0262(14) Uani 1 1 d . . .
H26 H 0.4821 0.8203 0.0272 0.031 Uiso 1 1 calc R U .
C27 C 0.4316(5) 0.7453(4) 0.0859(3) 0.0226(13) Uani 1 1 d . . .
C28 C 0.4308(5) 0.6663(4) 0.0430(3) 0.0213(12) Uani 1 1 d . . .
C29 C 0.4185(5) 0.3831(4) 0.1061(3) 0.0201(12) Uani 1 1 d . . .
C30 C 0.3055(6) 0.3276(5) 0.1074(3) 0.0239(13) Uani 1 1 d . . .
C31 C 0.2660(6) 0.3717(7) 0.1463(4) 0.0432(12) Uani 1 1 d . . .
H31 H 0.3085 0.4341 0.1674 0.052 Uiso 1 1 calc R U .
C32 C 0.1669(7) 0.3271(6) 0.1549(4) 0.041(2) Uani 1 1 d . . .
H32 H 0.1432 0.3582 0.1828 0.049 Uiso 1 1 calc R U .
C33 C 0.1034(7) 0.2380(6) 0.1230(5) 0.044(2) Uani 1 1 d . . .
H33 H 0.0346 0.2068 0.1281 0.053 Uiso 1 1 calc R U .
C34 C 0.1398(7) 0.1938(5) 0.0835(4) 0.0360(18) Uani 1 1 d . . .
H34 H 0.0946 0.1319 0.0613 0.043 Uiso 1 1 calc R U .
C35 C 0.2404(6) 0.2365(5) 0.0748(4) 0.0276(14) Uani 1 1 d . . .
C36 C 0.2688(6) 0.1789(5) 0.0316(4) 0.0279(15) Uani 1 1 d . . .
C37 C 0.2810(7) 0.1071(5) 0.0511(5) 0.042(2) Uani 1 1 d . . .
H37 H 0.2797 0.1017 0.0931 0.050 Uiso 1 1 calc R U .
C38 C 0.2946(7) 0.0445(5) 0.0108(6) 0.050(3) Uani 1 1 d . . .
H38 H 0.3012 -0.0038 0.0251 0.060 Uiso 1 1 calc R U .
C39 C 0.2990(7) 0.0510(5) -0.0506(5) 0.044(2) Uani 1 1 d . . .
H39 H 0.3062 0.0067 -0.0789 0.052 Uiso 1 1 calc R U .
C40 C 0.2926(6) 0.1237(5) -0.0695(4) 0.0340(16) Uani 1 1 d . . .
H40 H 0.2986 0.1303 -0.1105 0.041 Uiso 1 1 calc R U .
C41 C 0.2775(5) 0.1874(4) -0.0291(4) 0.0244(13) Uani 1 1 d . . .
C42 C 0.2724(5) 0.2634(4) -0.0548(3) 0.0213(12) Uani 1 1 d . . .
C43 C 0.7643(12) 0.5334(11) 0.4904(6) 0.075(3) Uani 1 1 d . . .
C44 C 0.7292(13) 0.4578(12) 0.5193(6) 0.086(5) Uani 1 1 d . . .
C45 C 0.6403(13) 0.3800(13) 0.4740(6) 0.101(5) Uani 1 1 d . . .
H45 H 0.6112 0.3788 0.4293 0.121 Uiso 1 1 calc R U .
C46 C 0.5936(10) 0.3056(11) 0.4916(6) 0.0794(16) Uani 1 1 d . . .
H46 H 0.5386 0.2504 0.4598 0.095 Uiso 1 1 calc R U .
C47 C 0.6301(10) 0.3146(11) 0.5573(6) 0.0794(16) Uani 1 1 d . . .
H47 H 0.5934 0.2666 0.5725 0.095 Uiso 1 1 calc R U .
C48 C 0.7211(10) 0.3932(10) 0.6040(6) 0.0794(16) Uani 1 1 d . . .
H48 H 0.7472 0.3959 0.6493 0.095 Uiso 1 1 calc R U .
C49 C 0.7708(11) 0.4638(11) 0.5848(6) 0.0794(16) Uani 1 1 d . . .
C50 C 0.8595(11) 0.5472(11) 0.6376(6) 0.075(3) Uani 1 1 d . . .
C51 C 0.8344(12) 0.6175(12) 0.6506(7) 0.092(5) Uani 1 1 d . . .
H51 H 0.7656 0.6140 0.6238 0.110 Uiso 1 1 calc R U .
C52 C 0.9078(10) 0.6918(11) 0.7019(6) 0.0794(16) Uani 1 1 d . . .
H52 H 0.8881 0.7393 0.7099 0.095 Uiso 1 1 calc R U .
C53 C 1.0115(10) 0.7026(11) 0.7441(6) 0.0794(16) Uani 1 1 d . . .
H53 H 1.0620 0.7561 0.7790 0.095 Uiso 1 1 calc R U .
C54 C 1.0363(11) 0.6303(11) 0.7317(6) 0.0794(16) Uani 1 1 d . . .
H54 H 1.1029 0.6322 0.7602 0.095 Uiso 1 1 calc R U .
C55 C 0.9625(8) 0.5552(8) 0.6772(4) 0.048(2) Uani 1 1 d . . .
C56 C 1.0005(3) 0.4846(3) 0.66307(12) 0.0357(18) Uani 1 1 d G . .
C57 C 1.2806(2) 1.16772(16) 0.57413(14) 0.069(4) Uani 1 1 d G . .
C58 C 1.3160(2) 1.10243(16) 0.54436(13) 0.0432(12) Uani 1 1 d G . .
C59 C 1.35723(19) 1.12082(15) 0.49437(14) 0.058(3) Uani 1 1 d G . .
H59 H 1.3704 1.1757 0.4848 0.069 Uiso 1 1 calc R U .
C60 C 1.3787(7) 1.0579(8) 0.4588(5) 0.059(3) Uani 1 1 d . . .
H60 H 1.4081 1.0705 0.4255 0.071 Uiso 1 1 calc R U .
C61 C 1.3575(7) 0.9778(8) 0.4717(4) 0.053(3) Uani 1 1 d . . .
H61 H 1.3690 0.9341 0.4459 0.064 Uiso 1 1 calc R U .
C62 C 1.3192(7) 0.9600(8) 0.5226(4) 0.057(3) Uani 1 1 d . . .
H62 H 1.3072 0.9051 0.5321 0.068 Uiso 1 1 calc R U .
C63 C 1.2985(6) 1.0226(7) 0.5598(4) 0.0432(12) Uani 1 1 d . . .
C64 C 1.2642(7) 1.0033(8) 0.6167(4) 0.059(3) Uani 1 1 d . . .
C65 C 1.3258(7) 1.0657(8) 0.6797(4) 0.061(3) Uani 1 1 d . . .
H65 H 1.3854 1.1211 0.6855 0.073 Uiso 1 1 calc R U .
C66 C 1.2996(7) 1.0465(9) 0.7337(4) 0.068(4) Uani 1 1 d . . .
H66 H 1.3402 1.0897 0.7761 0.081 Uiso 1 1 calc R U .
C67 C 1.2152(8) 0.9652(9) 0.7265(5) 0.075(4) Uani 1 1 d . . .
H67 H 1.1987 0.9525 0.7639 0.090 Uiso 1 1 calc R U .
C68 C 1.1546(8) 0.9025(9) 0.6648(5) 0.070(4) Uani 1 1 d . . .
H68 H 1.0979 0.8459 0.6599 0.084 Uiso 1 1 calc R U .
C69 C 1.1770(7) 0.9223(8) 0.6102(4) 0.065(4) Uani 1 1 d . . .
C70 C 1.1013(7) 0.8596(8) 0.5415(5) 0.066(4) Uani 1 1 d . . .
C71 C 0.9836(5) 0.3832(4) 0.0045(3) 0.0157(11) Uani 1 1 d . . .
H71 H 1.0211 0.4460 0.0136 0.019 Uiso 1 1 calc R U .
C72 C 0.8995(5) 0.3491(4) 0.0295(3) 0.0155(11) Uani 1 1 d . . .
C73 C 0.8591(5) 0.4073(4) 0.0636(3) 0.0175(11) Uani 1 1 d . . .
C74 C 0.8485(6) 0.2578(4) 0.0189(4) 0.0271(14) Uani 1 1 d . . .
H74 H 0.7922 0.2320 0.0361 0.032 Uiso 1 1 calc R U .
C75 C 0.8813(6) 0.2045(4) -0.0173(4) 0.0306(16) Uani 1 1 d . . .
H75 H 0.8484 0.1417 -0.0251 0.037 Uiso 1 1 calc R U .
C76 C 0.9633(6) 0.2452(4) -0.0418(4) 0.0254(14) Uani 1 1 d . . .
H76 H 0.9839 0.2084 -0.0675 0.030 Uiso 1 1 calc R U .
C77 C 0.3835(8) 0.3294(6) 0.3553(4) 0.0414(19) Uani 1 1 d . . .
H77 H 0.4043 0.3784 0.3921 0.050 Uiso 1 1 calc R U .
C78 C 0.4284(6) 0.3462(5) 0.3074(3) 0.0317(16) Uani 1 1 d . . .
C79 C 0.5172(18) 0.4258(13) 0.3036(9) 0.031(4) Uani 0.5 1 d . . P
C80 C 0.4974(13) 0.4486(13) 0.3202(9) 0.021(3) Uani 0.5 1 d . . P
C81 C 0.4017(8) 0.2755(7) 0.2555(4) 0.047(2) Uani 1 1 d . . .
H81 H 0.4311 0.2840 0.2216 0.056 Uiso 1 1 calc R U .
C82 C 0.3315(11) 0.1920(7) 0.2537(6) 0.071(4) Uani 1 1 d . . .
H82 H 0.3125 0.1415 0.2186 0.085 Uiso 1 1 calc R U .
C83 C 0.2889(8) 0.1813(6) 0.3021(7) 0.067(4) Uani 1 1 d . . .
H83 H 0.2396 0.1228 0.2993 0.081 Uiso 1 1 calc R U .
C84 C 0.6697(6) 0.3042(6) 0.2072(4) 0.0340(17) Uani 1 1 d . . .
C85 C 0.6577(6) 0.2504(6) 0.2548(4) 0.0377(19) Uani 1 1 d . . .
C86 C 0.7142(2) 0.29309(14) 0.32271(13) 0.047(2) Uani 1 1 d G . .
H86 H 0.7607 0.3556 0.3373 0.056 Uiso 1 1 calc R U .
C87 C 0.5925(7) 0.1598(7) 0.2341(5) 0.045(2) Uani 1 1 d . . .
H87 H 0.5545 0.1282 0.1883 0.054 Uiso 1 1 calc R U .
C88 C 0.5831(8) 0.1154(7) 0.2806(5) 0.055(3) Uani 1 1 d . . .
H88 H 0.5387 0.0527 0.2674 0.066 Uiso 1 1 calc R U .
C89 C 0.6383(10) 0.1625(7) 0.3459(5) 0.073(4) Uani 1 1 d . . .
H89 H 0.6282 0.1313 0.3775 0.087 Uiso 1 1 calc R U .
O39 O 1.1734(11) 0.7007(9) 0.4806(7) 0.037(3) Uani 0.4 1 d . . P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O15 Gd1 O1 145.3(3) 2_776 .
O15 Gd1 O13 94.7(3) 2_776 .
O1 Gd1 O13 90.1(2) . .
O15 Gd1 O4 83.1(2) 2_776 .
O1 Gd1 O4 73.58(17) . .
O13 Gd1 O4 144.6(3) . .
O15 Gd1 O12 103.2(3) 2_776 .
O1 Gd1 O12 93.34(17) . .
O13 Gd1 O12 142.4(3) . .
O4 Gd1 O12 71.26(17) . .
O15 Gd1 O2 77.5(3) 2_776 .
O1 Gd1 O2 70.48(18) . .
O13 Gd1 O2 75.7(3) . .
O4 Gd1 O2 69.28(17) . .
O12 Gd1 O2 140.15(17) . .
O15 Gd1 O44 70.7(3) 2_776 .
O1 Gd1 O44 142.73(19) . .
O13 Gd1 O44 73.0(3) . .
O4 Gd1 O44 137.0(2) . .
O12 Gd1 O44 82.0(2) . .
O2 Gd1 O44 132.6(2) . .
O15 Gd1 O11 136.5(3) 2_776 .
O1 Gd1 O11 77.57(18) . .
O13 Gd1 O11 91.3(2) . .
O4 Gd1 O11 114.56(15) . .
O12 Gd1 O11 53.27(17) . .
O2 Gd1 O11 145.24(19) . .
O44 Gd1 O11 70.07(19) . .
O15 Gd1 C14 121.7(3) 2_776 .
O1 Gd1 C14 85.75(19) . .
O13 Gd1 C14 116.6(3) . .
O4 Gd1 C14 93.79(18) . .
O12 Gd1 C14 26.95(18) . .
O2 Gd1 C14 153.69(19) . .
O44 Gd1 C14 73.5(2) . .
O11 Gd1 C14 26.35(19) . .
O15 Gd1 Gd4 120.53(19) 2_776 .
O1 Gd1 Gd4 39.81(12) . .
O13 Gd1 Gd4 129.0(2) . .
O4 Gd1 Gd4 37.59(11) . .
O12 Gd1 Gd4 67.93(13) . .
O2 Gd1 Gd4 77.49(12) . .
O44 Gd1 Gd4 149.4(2) . .
O11 Gd1 Gd4 86.79(11) . .
C14 Gd1 Gd4 76.99(13) . .
O15 Gd1 Gd2 114.8(2) 2_776 .
O1 Gd1 Gd2 35.75(12) . .
O13 Gd1 Gd2 71.3(2) . .
O4 Gd1 Gd2 77.60(13) . .
O12 Gd1 Gd2 126.74(13) . .
O2 Gd1 Gd2 37.40(13) . .
O44 Gd1 Gd2 144.3(2) . .
O11 Gd1 Gd2 107.99(14) . .
C14 Gd1 Gd2 121.22(14) . .
Gd4 Gd1 Gd2 61.089(12) . .
O15 Gd1 Gd3 67.7(2) 2_776 .
O1 Gd1 Gd3 78.51(13) . .
O13 Gd1 Gd3 110.9(3) . .
O4 Gd1 Gd3 35.99(11) . .
O12 Gd1 Gd3 106.47(12) . .
O2 Gd1 Gd3 36.03(11) . .
O44 Gd1 Gd3 138.34(14) . .
O11 Gd1 Gd3 147.18(11) . .
C14 Gd1 Gd3 129.74(14) . .
Gd4 Gd1 Gd3 60.515(11) . .
Gd2 Gd1 Gd3 60.497(13) . .
O37 Gd2 O1 87.9(2) 2_766 .
O37 Gd2 O46 74.29(15) 2_766 .
O1 Gd2 O46 134.35(13) . .
O37 Gd2 O14 128.9(2) 2_766 .
O1 Gd2 O14 89.2(3) . .
O46 Gd2 O14 71.9(2) . .
O37 Gd2 O2 148.57(18) 2_766 .
O1 Gd2 O2 71.83(17) . .
O46 Gd2 O2 136.88(13) . .
O14 Gd2 O2 76.0(2) . .
O37 Gd2 O34 74.0(5) 2_766 .
O1 Gd2 O34 139.6(4) . .
O46 Gd2 O34 75.6(4) . .
O14 Gd2 O34 130.3(4) . .
O2 Gd2 O34 105.9(5) . .
O37 Gd2 O35 101.0(3) 2_766 .
O1 Gd2 O35 152.6(3) . .
O46 Gd2 O35 73.0(2) . .
O14 Gd2 O35 104.3(3) . .
O2 Gd2 O35 88.2(3) . .
O34 Gd2 O35 29.0(5) . .
O37 Gd2 O3 81.45(19) 2_766 .
O1 Gd2 O3 72.99(17) . .
O46 Gd2 O3 141.21(16) . .
O14 Gd2 O3 145.0(2) . .
O2 Gd2 O3 69.91(18) . .
O34 Gd2 O3 68.8(4) . .
O35 Gd2 O3 82.7(3) . .
O37 Gd2 O36 121.8(7) 2_766 .
O1 Gd2 O36 144.8(5) . .
O46 Gd2 O36 76.3(4) . .
O14 Gd2 O36 85.5(7) . .
O2 Gd2 O36 73.2(5) . .
O34 Gd2 O36 50.5(8) . .
O35 Gd2 O36 21.6(6) . .
O3 Gd2 O36 92.0(6) . .
O37 Gd2 O39 65.8(4) 2_766 .
O1 Gd2 O39 81.3(3) . .
O46 Gd2 O39 53.0(3) . .
O14 Gd2 O39 63.3(4) . .
O2 Gd2 O39 131.1(3) . .
O34 Gd2 O39 120.6(5) . .
O35 Gd2 O39 126.0(4) . .
O3 Gd2 O39 138.9(4) . .
O36 Gd2 O39 125.8(6) . .
O37 Gd2 Gd1 123.38(17) 2_766 .
O1 Gd2 Gd1 35.64(12) . .
O46 Gd2 Gd1 141.07(7) . .
O14 Gd2 Gd1 70.8(2) . .
O2 Gd2 Gd1 38.92(14) . .
O34 Gd2 Gd1 139.5(4) . .
O35 Gd2 Gd1 127.1(2) . .
O3 Gd2 Gd1 77.70(14) . .
O36 Gd2 Gd1 111.0(5) . .
O39 Gd2 Gd1 99.5(3) . .
O37 Gd2 Gd3 118.39(15) 2_766 .
O1 Gd2 Gd3 78.40(12) . .
O46 Gd2 Gd3 146.97(6) . .
O14 Gd2 Gd3 110.91(18) . .
O2 Gd2 Gd3 35.38(13) . .
O34 Gd2 Gd3 79.1(4) . .
O35 Gd2 Gd3 74.5(2) . .
O3 Gd2 Gd3 37.02(12) . .
O36 Gd2 Gd3 71.2(4) . .
O39 Gd2 Gd3 159.0(3) . .
Gd1 Gd2 Gd3 60.438(13) . .
O31 Gd3 O17 88.3(4) . .
O31 Gd3 O16 124.0(4) . 2_776
O17 Gd3 O16 74.5(3) . 2_776
O31 Gd3 O2 134.4(4) . .
O17 Gd3 O2 137.1(2) . .
O16 Gd3 O2 76.9(2) 2_776 .
O31 Gd3 O4 136.9(3) . .
O17 Gd3 O4 78.14(18) . .
O16 Gd3 O4 91.6(2) 2_776 .
O2 Gd3 O4 71.41(17) . .
O31 Gd3 O3 85.5(3) . .
O17 Gd3 O3 125.5(2) . .
O16 Gd3 O3 147.0(2) 2_776 .
O2 Gd3 O3 71.20(18) . .
O4 Gd3 O3 70.61(18) . .
O31 Gd3 O33 57.1(5) . .
O17 Gd3 O33 137.2(3) . .
O16 Gd3 O33 102.9(4) 2_776 .
O2 Gd3 O33 80.1(4) . .
O4 Gd3 O33 144.1(3) . .
O3 Gd3 O33 80.0(3) . .
O31 Gd3 O30 33.8(4) . .
O17 Gd3 O30 75.7(3) . .
O16 Gd3 O30 143.0(3) 2_776 .
O2 Gd3 O30 139.9(3) . .
O4 Gd3 O30 103.2(2) . .
O3 Gd3 O30 69.7(3) . .
O33 Gd3 O30 84.7(4) . .
O31 Gd3 O32 27.3(4) . .
O17 Gd3 O32 71.8(3) . .
O16 Gd3 O32 97.9(3) 2_776 .
O2 Gd3 O32 144.0(2) . .
O4 Gd3 O32 144.5(2) . .
O3 Gd3 O32 112.8(2) . .
O33 Gd3 O32 66.2(4) . .
O30 Gd3 O32 51.7(3) . .
O31 Gd3 C80 13.8(4) . .
O17 Gd3 C80 75.5(3) . .
O16 Gd3 C80 123.4(4) 2_776 .
O2 Gd3 C80 147.3(3) . .
O4 Gd3 C80 127.0(4) . .
O3 Gd3 C80 89.0(4) . .
O33 Gd3 C80 70.8(4) . .
O30 Gd3 C80 25.7(4) . .
O32 Gd3 C80 26.5(4) . .
O31 Gd3 Gd1 162.7(3) . .
O17 Gd3 Gd1 102.41(16) . .
O16 Gd3 Gd1 72.44(19) 2_776 .
O2 Gd3 Gd1 37.75(14) . .
O4 Gd3 Gd1 36.51(11) . .
O3 Gd3 Gd1 77.20(13) . .
O33 Gd3 Gd1 117.7(3) . .
O30 Gd3 Gd1 135.8(2) . .
O32 Gd3 Gd1 170.0(2) . .
C80 Gd3 Gd1 161.5(4) . .
O31 Gd3 Gd2 106.1(3) . .
O17 Gd3 Gd2 154.14(14) . .
O16 Gd3 Gd2 112.06(18) 2_776 .
O2 Gd3 Gd2 35.63(15) . .
O4 Gd3 Gd2 76.71(12) . .
O3 Gd3 Gd2 38.11(12) . .
O33 Gd3 Gd2 67.4(3) . .
O30 Gd3 Gd2 104.3(2) . .
O32 Gd3 Gd2 129.0(2) . .
C80 Gd3 Gd2 115.8(3) . .
Gd1 Gd3 Gd2 59.065(13) . .
O6 Gd4 O9 77.45(16) . .
O6 Gd4 O4 145.32(15) . .
O9 Gd4 O4 114.67(18) . .
O6 Gd4 O5 70.95(14) . .
O9 Gd4 O5 143.07(15) . .
O4 Gd4 O5 83.63(15) . .
O6 Gd4 O38 69.23(17) . 2_766
O9 Gd4 O38 73.0(2) . 2_766
O4 Gd4 O38 144.33(17) . 2_766
O5 Gd4 O38 111.52(18) . 2_766
O6 Gd4 O7 68.62(15) . .
O9 Gd4 O7 81.60(16) . .
O4 Gd4 O7 80.77(15) . .
O5 Gd4 O7 69.55(14) . .
O38 Gd4 O7 134.36(16) 2_766 .
O6 Gd4 O3 128.36(17) . .
O9 Gd4 O3 130.58(17) . .
O4 Gd4 O3 70.00(18) . .
O5 Gd4 O3 85.04(15) . .
O38 Gd4 O3 79.09(19) 2_766 .
O7 Gd4 O3 143.18(16) . .
O6 Gd4 O1 138.98(15) . .
O9 Gd4 O1 65.71(16) . .
O4 Gd4 O1 70.86(15) . .
O5 Gd4 O1 149.58(14) . .
O38 Gd4 O1 82.80(18) 2_766 .
O7 Gd4 O1 120.19(17) . .
O3 Gd4 O1 71.08(17) . .
O6 Gd4 Gd1 153.17(11) . .
O9 Gd4 Gd1 81.25(12) . .
O4 Gd4 Gd1 37.75(11) . .
O5 Gd4 Gd1 121.30(10) . .
O38 Gd4 Gd1 119.47(14) 2_766 .
O7 Gd4 Gd1 92.37(10) . .
O3 Gd4 Gd1 78.20(13) . .
O1 Gd4 Gd1 36.74(12) . .
O6 Gd4 Gd7 36.28(11) . .
O9 Gd4 Gd7 113.71(12) . .
O4 Gd4 Gd7 122.03(11) . .
O5 Gd4 Gd7 38.48(10) . .
O38 Gd4 Gd7 79.83(14) 2_766 .
O7 Gd4 Gd7 76.63(10) . .
O3 Gd4 Gd7 100.03(13) . .
O1 Gd4 Gd7 161.77(13) . .
Gd1 Gd4 Gd7 159.312(14) . .
O6 Gd4 Gd3 142.16(11) . .
O9 Gd4 Gd3 140.36(12) . .
O4 Gd4 Gd3 35.87(12) . .
O5 Gd4 Gd3 72.81(10) . .
O38 Gd4 Gd3 115.79(13) 2_766 .
O7 Gd4 Gd3 108.07(10) . .
O3 Gd4 Gd3 36.71(13) . .
O1 Gd4 Gd3 76.80(11) . .
Gd1 Gd4 Gd3 60.443(11) . .
Gd7 Gd4 Gd3 105.933(12) . .
O6 Gd4 Gd2 137.38(11) . .
O9 Gd4 Gd2 93.14(12) . .
O4 Gd4 Gd2 76.38(11) . .
O5 Gd4 Gd2 123.10(10) . .
O38 Gd4 Gd2 68.28(13) 2_766 .
O7 Gd4 Gd2 151.84(10) . .
O3 Gd4 Gd2 38.08(12) . .
O1 Gd4 Gd2 35.73(13) . .
Gd1 Gd4 Gd2 59.469(13) . .
Gd7 Gd4 Gd2 129.869(15) . .
Gd3 Gd4 Gd2 59.944(11) . .
O24 Gd5 O10 93.68(16) 2_665 .
O24 Gd5 O6 143.37(14) 2_665 .
O10 Gd5 O6 87.24(15) . .
O24 Gd5 O8 89.79(15) 2_665 .
O10 Gd5 O8 148.47(14) . .
O6 Gd5 O8 71.91(14) . .
O24 Gd5 O22 142.64(15) 2_665 .
O10 Gd5 O22 101.62(15) . .
O6 Gd5 O22 71.96(14) . .
O8 Gd5 O22 94.24(14) . .
O24 Gd5 O40 75.22(15) 2_665 .
O10 Gd5 O40 136.30(14) . .
O6 Gd5 O40 126.53(15) . .
O8 Gd5 O40 74.77(14) . .
O22 Gd5 O40 70.15(14) . .
O24 Gd5 O7 77.28(15) 2_665 .
O10 Gd5 O7 79.44(14) . .
O6 Gd5 O7 66.89(14) . .
O8 Gd5 O7 70.79(14) . .
O22 Gd5 O7 138.76(14) . .
O40 Gd5 O7 135.47(14) . .
O24 Gd5 N1 76.98(12) 2_665 2_765
O10 Gd5 N1 68.85(12) . 2_765
O6 Gd5 N1 135.92(12) . 2_765
O8 Gd5 N1 142.01(11) . 2_765
O22 Gd5 N1 77.20(11) . 2_765
O40 Gd5 N1 67.48(11) . 2_765
O7 Gd5 N1 137.27(11) . 2_765
O24 Gd5 Gd7 127.64(11) 2_665 .
O10 Gd5 Gd7 124.37(11) . .
O6 Gd5 Gd7 37.16(11) . .
O8 Gd5 Gd7 38.71(10) . .
O22 Gd5 Gd7 69.11(10) . .
O40 Gd5 Gd7 93.66(10) . .
O7 Gd5 Gd7 76.48(10) . .
N1 Gd5 Gd7 145.52(6) 2_765 .
O24 Gd5 Gd6 72.61(10) 2_665 .
O10 Gd5 Gd6 117.04(10) . .
O6 Gd5 Gd6 74.46(10) . .
O8 Gd5 Gd6 35.38(10) . .
O22 Gd5 Gd6 126.54(10) . .
O40 Gd5 Gd6 100.00(10) . .
O7 Gd5 Gd6 37.80(9) . .
N1 Gd5 Gd6 149.26(6) 2_765 .
Gd7 Gd5 Gd6 59.000(9) . .
O24 Gd5 Gd4 112.72(11) 2_665 .
O10 Gd5 Gd4 71.79(11) . .
O6 Gd5 Gd4 33.72(10) . .
O8 Gd5 Gd4 77.96(10) . .
O22 Gd5 Gd4 104.43(10) . .
O40 Gd5 Gd4 151.59(10) . .
O7 Gd5 Gd4 36.01(10) . .
N1 Gd5 Gd4 140.01(5) 2_765 .
Gd7 Gd5 Gd4 59.390(9) . .
Gd6 Gd5 Gd4 59.842(9) . .
O18 Gd6 O23 95.16(17) . 2_665
O18 Gd6 O8 167.42(15) . .
O23 Gd6 O8 87.87(15) 2_665 .
O18 Gd6 O5 94.57(16) . .
O23 Gd6 O5 143.82(15) 2_665 .
O8 Gd6 O5 76.11(14) . .
O18 Gd6 O19 79.37(16) . .
O23 Gd6 O19 71.96(16) 2_665 .
O8 Gd6 O19 113.14(15) . .
O5 Gd6 O19 144.19(15) . .
O18 Gd6 O7 95.17(15) . .
O23 Gd6 O7 74.03(16) 2_665 .
O8 Gd6 O7 73.89(14) . .
O5 Gd6 O7 70.43(15) . .
O19 Gd6 O7 144.84(15) . .
O18 Gd6 O26 99.14(16) . .
O23 Gd6 O26 135.96(17) 2_665 .
O8 Gd6 O26 86.95(15) . .
O5 Gd6 O26 76.15(15) . .
O19 Gd6 O26 70.17(16) . .
O7 Gd6 O26 144.50(15) . .
O18 Gd6 Gd7 133.72(12) . .
O23 Gd6 Gd7 125.52(11) 2_665 .
O8 Gd6 Gd7 39.10(10) . .
O5 Gd6 Gd7 39.82(10) . .
O19 Gd6 Gd7 129.78(11) . .
O7 Gd6 Gd7 78.43(11) . .
O26 Gd6 Gd7 68.18(11) . .
O18 Gd6 Gd5 134.29(11) . .
O23 Gd6 Gd5 68.84(11) 2_665 .
O8 Gd6 Gd5 36.49(10) . .
O5 Gd6 Gd5 79.54(10) . .
O19 Gd6 Gd5 129.28(11) . .
O7 Gd6 Gd5 39.93(10) . .
O26 Gd6 Gd5 122.49(11) . .
Gd7 Gd6 Gd5 59.983(9) . .
O18 Gd6 Gd4 87.49(12) . .
O23 Gd6 Gd4 110.20(12) 2_665 .
O8 Gd6 Gd4 80.01(10) . .
O5 Gd6 Gd4 35.72(11) . .
O19 Gd6 Gd4 166.85(11) . .
O7 Gd6 Gd4 36.47(11) . .
O26 Gd6 Gd4 111.84(11) . .
Gd7 Gd6 Gd4 60.281(10) . .
Gd5 Gd6 Gd4 61.518(9) . .
O20 Gd7 O25 75.55(19) 2_665 .
O20 Gd7 O21 74.1(2) 2_665 .
O25 Gd7 O21 140.00(18) . .
O20 Gd7 O6 123.83(17) 2_665 .
O25 Gd7 O6 148.26(15) . .
O21 Gd7 O6 71.63(17) . .
O20 Gd7 O28 142.99(19) 2_665 .
O25 Gd7 O28 91.98(19) . .
O21 Gd7 O28 96.86(19) . .
O6 Gd7 O28 84.50(17) . .
O20 Gd7 O8 73.98(16) 2_665 .
O25 Gd7 O8 94.37(16) . .
O21 Gd7 O8 101.53(15) . .
O6 Gd7 O8 71.07(14) . .
O28 Gd7 O8 142.57(17) . .
O20 Gd7 O5 135.66(17) 2_665 .
O25 Gd7 O5 79.10(15) . .
O21 Gd7 O5 140.69(17) . .
O6 Gd7 O5 69.71(14) . .
O28 Gd7 O5 72.73(17) . .
O8 Gd7 O5 72.37(14) . .
O20 Gd7 O27 88.38(19) 2_665 .
O25 Gd7 O27 75.95(18) . .
O21 Gd7 O27 77.80(16) . .
O6 Gd7 O27 124.78(17) . .
O28 Gd7 O27 54.6(2) . .
O8 Gd7 O27 161.65(18) . .
O5 Gd7 O27 119.78(16) . .
O20 Gd7 C84 115.4(2) 2_665 .
O25 Gd7 C84 81.1(2) . .
O21 Gd7 C84 89.03(19) . .
O6 Gd7 C84 107.1(2) . .
O28 Gd7 C84 27.6(2) . .
O8 Gd7 C84 167.74(19) . .
O5 Gd7 C84 95.5(2) . .
O27 Gd7 C84 27.2(2) . .
O20 Gd7 Gd6 100.14(13) 2_665 .
O25 Gd7 Gd6 75.79(12) . .
O21 Gd7 Gd6 134.90(12) . .
O6 Gd7 Gd6 75.99(11) . .
O28 Gd7 Gd6 110.49(13) . .
O8 Gd7 Gd6 37.15(9) . .
O5 Gd7 Gd6 37.84(10) . .
O27 Gd7 Gd6 147.30(12) . .
C84 Gd7 Gd6 130.69(16) . .
O20 Gd7 Gd5 91.41(13) 2_665 .
O25 Gd7 Gd5 131.90(13) . .
O21 Gd7 Gd5 74.28(12) . .
O6 Gd7 Gd5 37.00(10) . .
O28 Gd7 Gd5 121.19(15) . .
O8 Gd7 Gd5 37.96(10) . .
O5 Gd7 Gd5 79.26(10) . .
O27 Gd7 Gd5 150.99(12) . .
C84 Gd7 Gd5 143.40(17) . .
Gd6 Gd7 Gd5 61.018(9) . .
O20 Gd7 Gd4 152.54(13) 2_665 .
O25 Gd7 Gd4 115.22(12) . .
O21 Gd7 Gd4 103.66(14) . .
O6 Gd7 Gd4 36.09(10) . .
O28 Gd7 Gd4 64.15(14) . .
O8 Gd7 Gd4 79.87(10) . .
O5 Gd7 Gd4 37.35(10) . .
O27 Gd7 Gd4 118.28(15) . .
C84 Gd7 Gd4 91.68(19) . .
Gd6 Gd7 Gd4 61.478(10) . .
Gd5 Gd7 Gd4 62.270(10) . .
Gd1 O1 Gd2 108.61(18) . .
Gd1 O1 Gd4 103.45(18) . .
Gd2 O1 Gd4 105.7(2) . .
Gd3 O2 Gd2 109.0(2) . .
Gd3 O2 Gd1 106.2(2) . .
Gd2 O2 Gd1 103.68(18) . .
Gd3 O3 Gd4 106.3(2) . .
Gd3 O3 Gd2 104.88(19) . .
Gd4 O3 Gd2 104.66(19) . .
Gd3 O4 Gd4 107.9(2) . .
Gd3 O4 Gd1 107.50(17) . .
Gd4 O4 Gd1 104.66(17) . .
Gd6 O5 Gd4 109.28(17) . .
Gd6 O5 Gd7 102.34(15) . .
Gd4 O5 Gd7 104.17(15) . .
Gd4 O6 Gd5 112.52(18) . .
Gd4 O6 Gd7 107.63(16) . .
Gd5 O6 Gd7 105.84(16) . .
Gd6 O7 Gd4 107.27(17) . .
Gd6 O7 Gd5 102.27(15) . .
Gd4 O7 Gd5 106.19(16) . .
Gd6 O8 Gd5 108.14(16) . .
Gd6 O8 Gd7 103.76(15) . .
Gd5 O8 Gd7 103.32(15) . .
C1 O9 Gd4 140.5(3) . .
C1 O10 Gd5 132.1(3) . .
C14 O11 Gd1 89.5(4) . .
C14 O12 Gd1 96.4(5) . .
C70 O13 Gd1 136.4(7) . .
C70 O14 Gd2 136.4(7) . .
C57 O15 Gd1 140.9(6) . 2_776
C57 O16 Gd3 131.2(4) . 2_776
C15 O17 Gd3 149.7(4) . .
C15 O18 Gd6 125.5(3) . .
C28 O19 Gd6 130.2(4) . .
C28 O20 Gd7 149.0(5) . 2_665
C73 O21 Gd7 131.1(4) . .
C73 O22 Gd5 137.1(4) . .
C42 O23 Gd6 141.1(4) . 2_665
C42 O24 Gd5 132.6(4) . 2_665
C29 O25 Gd7 130.5(4) . .
C29 O26 Gd6 139.1(4) . .
C84 O27 Gd7 90.1(4) . .
C84 O28 Gd7 92.6(5) . .
O30 O29 C79 50.4(11) . .
O30 O29 C80 46.7(10) . .
C79 O29 C80 17.9(9) . .
C79 O30 O29 77.2(16) . .
C79 O30 C80 31.4(10) . .
O29 O30 C80 98.4(14) . .
C79 O30 O31 62.8(12) . .
O29 O30 O31 139.2(13) . .
C80 O30 O31 41.9(9) . .
C79 O30 Gd3 123.0(13) . .
O29 O30 Gd3 156.2(11) . .
C80 O30 Gd3 96.1(11) . .
O31 O30 Gd3 60.3(6) . .
C80 O31 O32 73.7(17) . .
C80 O31 C79 30.8(11) . .
O32 O31 C79 104.5(15) . .
C80 O31 O30 62.3(12) . .
O32 O31 O30 118.0(11) . .
C79 O31 O30 42.3(11) . .
C80 O31 Gd3 133.5(13) . .
O32 O31 Gd3 95.9(8) . .
C79 O31 Gd3 128.0(13) . .
O30 O31 Gd3 85.8(7) . .
O31 O32 C80 45.0(9) . .
O31 O32 Gd3 56.8(7) . .
C80 O32 Gd3 91.2(8) . .
C43 O33 Gd3 135.2(9) . .
O35 O34 C43 36.3(9) . .
O35 O34 Gd2 77.2(10) . .
C43 O34 Gd2 100.1(10) . .
O36 O35 C43 83.9(17) . .
O36 O35 O34 156(2) . .
C43 O35 O34 106.2(14) . .
O36 O35 Gd2 82.7(15) . .
C43 O35 Gd2 130.0(9) . .
O34 O35 Gd2 73.8(9) . .
O35 O36 C43 55.6(16) . .
O35 O36 Gd2 75.7(16) . .
C43 O36 Gd2 113.1(15) . .
C56 O37 Gd2 134.8(4) . 2_766
C56 O38 Gd4 139.3(4) . 2_766
C76 N1 C71 117.0(4) . .
C76 N1 Gd5 118.3(3) . 2_765
C71 N1 Gd5 124.4(3) . 2_765
C77 N2 C83 116.0(6) . .
C86 N3 C89 117.0(4) . .
O9 C1 O10 125.4(3) . .
O9 C1 C2 115.0(2) . .
O10 C1 C2 119.6(2) . .
C7 C2 C3 120.4(3) . .
C7 C2 C1 121.7(3) . .
C3 C2 C1 117.8 . .
C2 C3 C4 119.8(3) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C5 C4 C3 119.8(6) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C6 C5 C4 120.4(6) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C5 C6 C7 120.6(7) . .
C5 C6 H6 119.7 . .
C7 C6 H6 119.7 . .
C2 C7 C6 119.0(6) . .
C2 C7 C8 122.0(5) . .
C6 C7 C8 119.0(6) . .
C9 C8 C13 118.7(3) . .
C9 C8 C7 117.4(3) . .
C13 C8 C7 123.9(4) . .
C10 C9 C8 121.1(4) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C9 C10 C11 120.0(8) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C12 C11 C10 120.0(8) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 121.1(7) . .
C11 C12 H12 119.4 . .
C13 C12 H12 119.4 . .
C12 C13 C8 119.0(7) . .
C12 C13 C14 116.6(6) . .
C8 C13 C14 124.3(6) . .
O11 C14 O12 120.7(7) . .
O11 C14 C13 123.3(6) . .
O12 C14 C13 115.9(7) . .
O11 C14 Gd1 64.2(4) . .
O12 C14 Gd1 56.7(4) . .
C13 C14 Gd1 171.5(5) . .
O17 C15 O18 123.3(3) . .
O17 C15 C16 116.3(3) . .
O18 C15 C16 120.2(2) . .
C17 C16 C21 119.8(3) . .
C17 C16 C15 114.7 . .
C21 C16 C15 125.4(3) . .
C18 C17 C16 121.6(4) . .
C18 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
C19 C18 C17 118.8(7) . .
C19 C18 H18 120.6 . .
C17 C18 H18 120.6 . .
C20 C19 C18 119.9(7) . .
C20 C19 H19 120.1 . .
C18 C19 H19 120.1 . .
C19 C20 C21 122.1(7) . .
C19 C20 H20 118.9 . .
C21 C20 H20 118.9 . .
C16 C21 C20 117.7(6) . .
C16 C21 C22 128.7(5) . .
C20 C21 C22 112.3(6) . .
C27 C22 C23 117.3(7) . .
C27 C22 C21 127.4(6) . .
C23 C22 C21 113.8(6) . .
C24 C23 C22 122.4(7) . .
C24 C23 H23 118.8 . .
C22 C23 H23 118.8 . .
C23 C24 C25 120.4(7) . .
C23 C24 H24 119.8 . .
C25 C24 H24 119.8 . .
C24 C25 C26 118.6(7) . .
C24 C25 H25 120.7 . .
C26 C25 H25 120.7 . .
C25 C26 C27 121.4(7) . .
C25 C26 H26 119.3 . .
C27 C26 H26 119.3 . .
C26 C27 C22 119.9(6) . .
C26 C27 C28 114.7(6) . .
C22 C27 C28 125.4(6) . .
O20 C28 O19 122.7(6) . .
O20 C28 C27 115.8(6) . .
O19 C28 C27 121.5(6) . .
O25 C29 O26 124.8(6) . .
O25 C29 C30 117.1(6) . .
O26 C29 C30 118.0(6) . .
C35 C30 C31 118.5(7) . .
C35 C30 C29 125.1(6) . .
C31 C30 C29 116.3(7) . .
C32 C31 C30 121.9(8) . .
C32 C31 H31 119.1 . .
C30 C31 H31 119.1 . .
C33 C32 C31 119.5(7) . .
C33 C32 H32 120.2 . .
C31 C32 H32 120.2 . .
C32 C33 C34 119.4(7) . .
C32 C33 H33 120.3 . .
C34 C33 H33 120.3 . .
C33 C34 C35 122.5(8) . .
C33 C34 H34 118.7 . .
C35 C34 H34 118.7 . .
C34 C35 C30 118.1(7) . .
C34 C35 C36 115.9(7) . .
C30 C35 C36 126.0(6) . .
C41 C36 C37 117.4(7) . .
C41 C36 C35 124.9(6) . .
C37 C36 C35 117.6(7) . .
C38 C37 C36 121.7(8) . .
C38 C37 H37 119.1 . .
C36 C37 H37 119.1 . .
C37 C38 C39 120.8(7) . .
C37 C38 H38 119.6 . .
C39 C38 H38 119.6 . .
C38 C39 C40 118.4(8) . .
C38 C39 H39 120.8 . .
C40 C39 H39 120.8 . .
C39 C40 C41 121.2(8) . .
C39 C40 H40 119.4 . .
C41 C40 H40 119.4 . .
C36 C41 C40 120.3(6) . .
C36 C41 C42 123.4(6) . .
C40 C41 C42 116.3(6) . .
O23 C42 O24 124.8(6) . .
O23 C42 C41 114.9(5) . .
O24 C42 C41 120.3(6) . .
O35 C43 O33 131.7(14) . .
O35 C43 O36 40.5(11) . .
O33 C43 O36 109.8(16) . .
O35 C43 C44 107.1(11) . .
O33 C43 C44 120.6(13) . .
O36 C43 C44 121.8(13) . .
O35 C43 O34 37.5(8) . .
O33 C43 O34 120.5(9) . .
O36 C43 O34 76.3(13) . .
C44 C43 O34 99.6(10) . .
C49 C44 C45 120.9(14) . .
C49 C44 C43 125.3(16) . .
C45 C44 C43 113.6(11) . .
C46 C45 C44 122.1(11) . .
C46 C45 H45 118.9 . .
C44 C45 H45 118.9 . .
C47 C46 C45 116.0(15) . .
C47 C46 H46 122.0 . .
C45 C46 H46 122.0 . .
C46 C47 C48 122.1(13) . .
C46 C47 H47 119.0 . .
C48 C47 H47 119.0 . .
C49 C48 C47 120.5(11) . .
C49 C48 H48 119.7 . .
C47 C48 H48 119.7 . .
C48 C49 C44 117.9(15) . .
C48 C49 C50 117.4(11) . .
C44 C49 C50 124.3(13) . .
C51 C50 C55 118.6(14) . .
C51 C50 C49 117.5(12) . .
C55 C50 C49 123.8(12) . .
C52 C51 C50 120.0(12) . .
C52 C51 H51 120.0 . .
C50 C51 H51 120.0 . .
C51 C52 C53 123.8(15) . .
C51 C52 H52 118.1 . .
C53 C52 H52 118.1 . .
C54 C53 C52 116.4(15) . .
C54 C53 H53 121.8 . .
C52 C53 H53 121.8 . .
C55 C54 C53 119.6(11) . .
C55 C54 H54 120.2 . .
C53 C54 H54 120.2 . .
C54 C55 C50 121.5(11) . .
C54 C55 C56 116.5(8) . .
C50 C55 C56 122.0(10) . .
O38 C56 O37 125.0(5) . .
O38 C56 C55 117.9(5) . .
O37 C56 C55 117.1(5) . .
O16 C57 O15 125.7(5) . .
O16 C57 C58 118.7(3) . .
O15 C57 C58 115.6(4) . .
C63 C58 C59 120.7(3) . .
C63 C58 C57 122.7(3) . .
C59 C58 C57 116.2 . .
C60 C59 C58 119.4(6) . .
C60 C59 H59 120.3 . .
C58 C59 H59 120.3 . .
C61 C60 C59 120.3(9) . .
C61 C60 H60 119.8 . .
C59 C60 H60 119.8 . .
C60 C61 C62 120.5(8) . .
C60 C61 H61 119.8 . .
C62 C61 H61 119.8 . .
C61 C62 C63 120.4(11) . .
C61 C62 H62 119.8 . .
C63 C62 H62 119.8 . .
C58 C63 C62 118.6(8) . .
C58 C63 C64 122.7(7) . .
C62 C63 C64 118.7(10) . .
C69 C64 C65 118.4(10) . .
C69 C64 C63 122.2(8) . .
C65 C64 C63 119.3(10) . .
C66 C65 C64 120.0(11) . .
C66 C65 H65 120.0 . .
C64 C65 H65 120.0 . .
C67 C66 C65 120.7(8) . .
C67 C66 H66 119.6 . .
C65 C66 H66 119.6 . .
C66 C67 C68 119.9(11) . .
C66 C67 H67 120.0 . .
C68 C67 H67 120.0 . .
C69 C68 C67 119.8(12) . .
C69 C68 H68 120.1 . .
C67 C68 H68 120.1 . .
C68 C69 C64 121.1(8) . .
C68 C69 C70 120.1(11) . .
C64 C69 C70 118.7(10) . .
O14 C70 O13 125.0(8) . .
O14 C70 C69 115.8(12) . .
O13 C70 C69 119.1(11) . .
N1 C71 C72 124.0(5) . .
N1 C71 H71 118.0 . .
C72 C71 H71 118.0 . .
C74 C72 C71 118.0(5) . .
C74 C72 C73 119.7(5) . .
C71 C72 C73 122.3(5) . .
O21 C73 O22 126.1(6) . .
O21 C73 C72 116.0(5) . .
O22 C73 C72 117.9(5) . .
C72 C74 C75 118.6(6) . .
C72 C74 H74 120.7 . .
C75 C74 H74 120.7 . .
C76 C75 C74 118.5(6) . .
C76 C75 H75 120.7 . .
C74 C75 H75 120.7 . .
N1 C76 C75 123.8(5) . .
N1 C76 H76 118.1 . .
C75 C76 H76 118.1 . .
N2 C77 C78 124.2(7) . .
N2 C77 H77 117.9 . .
C78 C77 H77 117.9 . .
C81 C78 C77 118.2(8) . .
C81 C78 C79 107.8(10) . .
C77 C78 C79 133.2(10) . .
C81 C78 C80 130.0(10) . .
C77 C78 C80 111.6(10) . .
C79 C78 C80 25.2(6) . .
C80 C79 O30 100(3) . .
C80 C79 O29 128(3) . .
O30 C79 O29 52.4(13) . .
C80 C79 O31 47(2) . .
O30 C79 O31 74.9(15) . .
O29 C79 O31 127(2) . .
C80 C79 C78 85(3) . .
O30 C79 C78 171(2) . .
O29 C79 C78 119.0(15) . .
O31 C79 C78 113.3(17) . .
C79 C80 O31 102(3) . .
C79 C80 O30 49(2) . .
O31 C80 O30 75.8(13) . .
C79 C80 O32 163(3) . .
O31 C80 O32 61.3(15) . .
O30 C80 O32 118.8(16) . .
C79 C80 C78 70(3) . .
O31 C80 C78 130.8(14) . .
O30 C80 C78 118.6(17) . .
O32 C80 C78 122.3(13) . .
C79 C80 O29 34(2) . .
O31 C80 O29 110.0(15) . .
O30 C80 O29 34.9(8) . .
O32 C80 O29 144.2(13) . .
C78 C80 O29 90.4(12) . .
C79 C80 Gd3 102(3) . .
O31 C80 Gd3 32.7(10) . .
O30 C80 Gd3 58.2(9) . .
O32 C80 Gd3 62.3(8) . .
C78 C80 Gd3 161.8(8) . .
O29 C80 Gd3 91.6(7) . .
C78 C81 C82 118.1(9) . .
C78 C81 H81 120.9 . .
C82 C81 H81 120.9 . .
C83 C82 C81 120.1(9) . .
C83 C82 H82 120.0 . .
C81 C82 H82 120.0 . .
N2 C83 C82 123.3(8) . .
N2 C83 H83 118.3 . .
C82 C83 H83 118.3 . .
O27 C84 O28 122.0(7) . .
O27 C84 C85 120.3(8) . .
O28 C84 C85 117.7(8) . .
O27 C84 Gd7 62.7(4) . .
O28 C84 Gd7 59.8(4) . .
C85 C84 Gd7 171.8(5) . .
C87 C85 C86 118.1(6) . .
C87 C85 C84 122.4(8) . .
C86 C85 C84 119.5(7) . .
N3 C86 C85 122.9(3) . .
N3 C86 H86 118.5 . .
C85 C86 H86 118.5 . .
C88 C87 C85 119.1(9) . .
C88 C87 H87 120.4 . .
C85 C87 H87 120.4 . .
C89 C88 C87 119.0(9) . .
C89 C88 H88 120.5 . .
C87 C88 H88 120.5 . .
N3 C89 C88 123.8(8) . .
N3 C89 H89 118.1 . .
C88 C89 H89 118.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O15 2.234(6) 2_776
Gd1 O1 2.283(5) .
Gd1 O13 2.297(6) .
Gd1 O4 2.349(5) .
Gd1 O12 2.363(6) .
Gd1 O2 2.401(6) .
Gd1 O44 2.419(7) .
Gd1 O11 2.529(5) .
Gd1 C14 2.810(8) .
Gd1 Gd4 3.7122(6) .
Gd1 Gd2 3.7132(8) .
Gd1 Gd3 3.7655(7) .
Gd2 O37 2.288(6) 2_766
Gd2 O1 2.289(5) .
Gd2 O46 2.311(2) .
Gd2 O14 2.318(7) .
Gd2 O2 2.321(6) .
Gd2 O34 2.326(15) .
Gd2 O35 2.362(11) .
Gd2 O3 2.406(5) .
Gd2 O36 2.42(2) .
Gd2 O39 2.494(13) .
Gd2 Gd3 3.7677(6) .
Gd3 O31 2.166(11) .
Gd3 O17 2.272(5) .
Gd3 O16 2.282(7) 2_776
Gd3 O2 2.307(5) .
Gd3 O4 2.320(5) .
Gd3 O3 2.347(5) .
Gd3 O33 2.430(10) .
Gd3 O30 2.486(10) .
Gd3 O32 2.575(9) .
Gd3 C80 2.908(18) .
Gd4 O6 2.313(4) .
Gd4 O9 2.315(5) .
Gd4 O4 2.341(5) .
Gd4 O5 2.341(4) .
Gd4 O38 2.347(5) 2_766
Gd4 O7 2.356(4) .
Gd4 O3 2.362(5) .
Gd4 O1 2.444(5) .
Gd4 Gd7 3.7418(5) .
Gd5 O24 2.309(4) 2_665
Gd5 O10 2.312(4) .
Gd5 O6 2.315(4) .
Gd5 O8 2.339(4) .
Gd5 O22 2.389(4) .
Gd5 O40 2.404(4) .
Gd5 O7 2.456(4) .
Gd5 N1 2.5783(19) 2_765
Gd5 Gd7 3.7006(5) .
Gd5 Gd6 3.7386(5) .
Gd6 O18 2.256(4) .
Gd6 O23 2.265(5) 2_665
Gd6 O8 2.278(4) .
Gd6 O5 2.300(4) .
Gd6 O19 2.342(4) .
Gd6 O7 2.345(4) .
Gd6 O26 2.346(4) .
Gd6 Gd7 3.6634(5) .
Gd7 O20 2.265(5) 2_665
Gd7 O25 2.290(4) .
Gd7 O21 2.321(4) .
Gd7 O6 2.323(4) .
Gd7 O28 2.371(5) .
Gd7 O8 2.378(4) .
Gd7 O5 2.401(4) .
Gd7 O27 2.436(5) .
Gd7 C84 2.741(7) .
O9 C1 1.251(5) .
O10 C1 1.265(5) .
O11 C14 1.247(9) .
O12 C14 1.281(8) .
O13 C70 1.251(16) .
O14 C70 1.245(16) .
O15 C57 1.272(7) .
O15 Gd1 2.234(6) 2_776
O16 C57 1.260(9) .
O16 Gd3 2.282(7) 2_776
O17 C15 1.234(6) .
O18 C15 1.274(5) .
O19 C28 1.264(8) .
O20 C28 1.243(8) .
O20 Gd7 2.265(5) 2_665
O21 C73 1.248(7) .
O22 C73 1.262(7) .
O23 C42 1.260(8) .
O23 Gd6 2.265(5) 2_665
O24 C42 1.261(7) .
O24 Gd5 2.309(4) 2_665
O25 C29 1.254(8) .
O26 C29 1.268(8) .
O27 C84 1.254(10) .
O28 C84 1.270(10) .
O29 O30 0.994(14) .
O29 C79 1.22(2) .
O29 C80 1.72(2) .
O30 C79 0.97(2) .
O30 C80 1.266(19) .
O30 O31 1.387(14) .
O31 C80 0.956(18) .
O31 O32 1.187(15) .
O31 C79 1.28(2) .
O32 C80 1.30(2) .
O33 C43 1.284(14) .
O34 O35 1.173(19) .
O34 C43 1.85(2) .
O35 O36 0.90(3) .
O35 C43 1.140(16) .
O36 C43 1.37(3) .
O37 C56 1.257(6) .
O37 Gd2 2.288(6) 2_766
O38 C56 1.235(5) .
O38 Gd4 2.347(5) 2_766
N1 C76 1.327(7) .
N1 C71 1.340(6) .
N1 Gd5 2.578(3) 2_765
N2 C77 1.332(9) .
N2 C83 1.333(14) .
N3 C86 1.3342 .
N3 C89 1.335(11) .
C1 C2 1.5091 .
C2 C7 1.393(7) .
C2 C3 1.3982 .
C3 C4 1.403(7) .
C3 H3 0.9500 .
C4 C5 1.390(11) .
C4 H4 0.9500 .
C5 C6 1.382(10) .
C5 H5 0.9500 .
C6 C7 1.411(9) .
C6 H6 0.9500 .
C7 C8 1.492(7) .
C8 C9 1.4098 .
C8 C13 1.410(7) .
C9 C10 1.383(9) .
C9 H9 0.9500 .
C10 C11 1.387(11) .
C10 H10 0.9500 .
C11 C12 1.382(13) .
C11 H11 0.9500 .
C12 C13 1.403(11) .
C12 H12 0.9500 .
C13 C14 1.507(11) .
C15 C16 1.5122 .
C16 C17 1.3957 .
C16 C21 1.399(7) .
C17 C18 1.393(8) .
C17 H17 0.9500 .
C18 C19 1.392(12) .
C18 H18 0.9500 .
C19 C20 1.380(11) .
C19 H19 0.9500 .
C20 C21 1.408(9) .
C20 H20 0.9500 .
C21 C22 1.508(10) .
C22 C27 1.401(9) .
C22 C23 1.402(9) .
C23 C24 1.366(12) .
C23 H23 0.9500 .
C24 C25 1.383(11) .
C24 H24 0.9500 .
C25 C26 1.390(10) .
C25 H25 0.9500 .
C26 C27 1.395(10) .
C26 H26 0.9500 .
C27 C28 1.505(8) .
C29 C30 1.506(8) .
C30 C35 1.397(10) .
C30 C31 1.400(9) .
C31 C32 1.382(11) .
C31 H31 0.9500 .
C32 C33 1.365(13) .
C32 H32 0.9500 .
C33 C34 1.377(12) .
C33 H33 0.9500 .
C34 C35 1.395(9) .
C34 H34 0.9500 .
C35 C36 1.487(10) .
C36 C41 1.400(10) .
C36 C37 1.408(10) .
C37 C38 1.376(13) .
C37 H37 0.9500 .
C38 C39 1.389(14) .
C38 H38 0.9500 .
C39 C40 1.389(11) .
C39 H39 0.9500 .
C40 C41 1.403(10) .
C40 H40 0.9500 .
C41 C42 1.506(9) .
C43 C44 1.499(18) .
C44 C49 1.370(15) .
C44 C45 1.39(2) .
C45 C46 1.36(2) .
C45 H45 0.9500 .
C46 C47 1.356(15) .
C46 H46 0.9500 .
C47 C48 1.414(19) .
C47 H47 0.9500 .
C48 C49 1.338(18) .
C48 H48 0.9500 .
C49 C50 1.49(2) .
C50 C51 1.372(18) .
C50 C55 1.398(14) .
C51 C52 1.36(2) .
C51 H51 0.9500 .
C52 C53 1.407(16) .
C52 H52 0.9500 .
C53 C54 1.40(2) .
C53 H53 0.9500 .
C54 C55 1.398(17) .
C54 H54 0.9500 .
C55 C56 1.503(10) .
C57 C58 1.5014 .
C58 C63 1.398(11) .
C58 C59 1.4011 .
C59 C60 1.393(9) .
C59 H59 0.9500 .
C60 C61 1.372(16) .
C60 H60 0.9500 .
C61 C62 1.395(14) .
C61 H61 0.9500 .
C62 C63 1.401(11) .
C62 H62 0.9500 .
C63 C64 1.501(13) .
C64 C69 1.400(17) .
C64 C65 1.401(11) .
C65 C66 1.390(15) .
C65 H65 0.9500 .
C66 C67 1.380(18) .
C66 H66 0.9500 .
C67 C68 1.384(12) .
C67 H67 0.9500 .
C68 C69 1.383(16) .
C68 H68 0.9500 .
C69 C70 1.510(11) .
C71 C72 1.395(8) .
C71 H71 0.9500 .
C72 C74 1.386(9) .
C72 C73 1.505(8) .
C74 C75 1.394(9) .
C74 H74 0.9500 .
C75 C76 1.391(9) .
C75 H75 0.9500 .
C76 H76 0.9500 .
C77 C78 1.383(10) .
C77 H77 0.9500 .
C78 C81 1.368(11) .
C78 C79 1.48(2) .
C78 C80 1.57(2) .
C79 C80 0.670(16) .
C81 C82 1.370(16) .
C81 H81 0.9500 .
C82 C83 1.360(18) .
C82 H82 0.9500 .
C83 H83 0.9500 .
C84 C85 1.500(9) .
C85 C87 1.373(13) .
C85 C86 1.397(10) .
C86 H86 0.9500 .
C87 C88 1.370(12) .
C87 H87 0.9500 .
C88 C89 1.361(14) .
C88 H88 0.9500 .
C89 H89 0.9500 .
