#------------------------------------------------------------------------------
#$Date: 2025-08-21 22:04:39 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301851 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/26/7052642.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_7052642
loop_
_publ_author_name
'Monteiro, Jorge H. S. K.'
'Adati, Renata D.'
'Davolos, Marian R.'
'Vicenti, Juliano R. M.'
'Burrow, Robert A.'
_publ_section_title
;
 Correlation between structural data and spectroscopic studies of a new
 β-diketonate complex with trivalent europium and gadolinium
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1234
_journal_paper_doi               10.1039/c0nj00831a
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C78 H78 Gd O10 P'
_chemical_formula_weight         1363.62
_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_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2010.1-2'
_cell_angle_alpha                96.576(2)
_cell_angle_beta                 103.758(2)
_cell_angle_gamma                103.779(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7974(5)
_cell_length_b                   13.1246(5)
_cell_length_c                   21.5904(8)
_cell_measurement_reflns_used    212
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      20.6895
_cell_measurement_theta_min      2.1962
_cell_volume                     3364.1(2)
_computing_cell_refinement       'APEX2 v2009.11-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2009, 11, 0, 0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            60076
_diffrn_reflns_theta_full        30.56
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.172
_refine_diff_density_min         -1.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         20292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0440P)²+1.5713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                15783
_reflns_number_total             20292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00831a.txt
_cod_data_source_block           RB_Gdtppo_8110
_cod_database_code               7052642
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.961734(11) 0.894735(10) 0.724469(6) 0.01935(4) Uani 1 1 d . . .
O1 O 0.90473(15) 0.75795(14) 0.78352(9) 0.0223(4) Uani 1 1 d . . .
O2 O 1.57684(17) 0.72219(17) 0.82758(11) 0.0356(5) Uani 1 1 d . . .
O3 O 1.11619(16) 0.83599(16) 0.76927(10) 0.0309(5) Uani 1 1 d . . .
O4 O 1.06627(17) 0.90067(15) 0.65084(10) 0.0277(4) Uani 1 1 d . . .
O5 O 1.38229(18) 0.81337(17) 0.48410(10) 0.0352(5) Uani 1 1 d . . .
O6 O 0.96881(19) 1.05117(16) 0.68535(10) 0.0336(5) Uani 1 1 d . . .
O7 O 0.83073(16) 0.79366(15) 0.63336(9) 0.0274(4) Uani 1 1 d . . .
O8 O 0.4330(2) 1.1848(2) 0.74599(15) 0.0738(10) Uani 1 1 d . . .
O9 O 0.79157(15) 0.93186(15) 0.72746(9) 0.0255(4) Uani 1 1 d . . .
O10 O 1.03574(17) 1.01928(15) 0.81965(10) 0.0330(5) Uani 1 1 d . . .
P1 P 1.07136(8) 1.10954(7) 0.87579(4) 0.0390(2) Uani 1 1 d . . .
C1 C 0.9538(2) 0.7048(2) 0.82027(12) 0.0191(5) Uani 1 1 d . . .
C2 C 1.0666(2) 0.7058(2) 0.83123(13) 0.0238(6) Uani 1 1 d . . .
H2 H 1.0939 0.6616 0.8593 0.029 Uiso 1 1 calc R . .
C3 C 1.1415(2) 0.7681(2) 0.80316(13) 0.0230(5) Uani 1 1 d . . .
C4 C 1.0876(2) 0.9560(2) 0.60859(13) 0.0216(5) Uani 1 1 d . . .
C5 C 1.0502(2) 1.0466(2) 0.59844(14) 0.0259(6) Uani 1 1 d . . .
H5 H 1.0633 1.0792 0.5629 0.031 Uiso 1 1 calc R . .
C6 C 0.9946(2) 1.0909(2) 0.63832(13) 0.0234(6) Uani 1 1 d . . .
C7 C 0.7358(2) 0.7986(2) 0.59984(14) 0.0250(6) Uani 1 1 d . . .
C8 C 0.6727(2) 0.8604(2) 0.62112(13) 0.0257(6) Uani 1 1 d . . .
H8 H 0.6041 0.8596 0.5918 0.031(8) Uiso 1 1 calc R . .
C9 C 0.7034(2) 0.9245(2) 0.68331(13) 0.0233(6) Uani 1 1 d . . .
C11 C 0.8844(2) 0.6331(2) 0.85371(13) 0.0208(5) Uani 1 1 d . . .
C12 C 0.7729(2) 0.5838(2) 0.82306(15) 0.0306(6) Uani 1 1 d . . .
H12 H 0.7411 0.5957 0.7810 0.037 Uiso 1 1 calc R . .
C13 C 0.7062(3) 0.5168(3) 0.85255(16) 0.0356(7) Uani 1 1 d . . .
H13 H 0.6304 0.4822 0.8297 0.043 Uiso 1 1 calc R . .
C14 C 0.7483(2) 0.4997(2) 0.91475(14) 0.0276(6) Uani 1 1 d . . .
C15 C 0.8605(3) 0.5505(2) 0.94591(15) 0.0323(7) Uani 1 1 d . . .
H15 H 0.8915 0.5408 0.9887 0.039 Uiso 1 1 calc R . .
C16 C 0.9281(2) 0.6147(2) 0.91593(14) 0.0297(6) Uani 1 1 d . . .
H16 H 1.0048 0.6467 0.9379 0.036 Uiso 1 1 calc R . .
C17 C 0.6761(3) 0.4288(3) 0.94889(16) 0.0368(7) Uani 1 1 d . . .
C18 C 0.5532(3) 0.3822(3) 0.9064(2) 0.0552(10) Uani 1 1 d . . .
H18A H 0.5195 0.4406 0.8978 0.083 Uiso 1 1 calc R . .
H18B H 0.5104 0.3355 0.9294 0.083 Uiso 1 1 calc R . .
H18C H 0.5520 0.3411 0.8653 0.083 Uiso 1 1 calc R . .
C19 C 0.6772(4) 0.4920(3) 1.0127(2) 0.0654(13) Uani 1 1 d . . .
H19A H 0.7530 0.5126 1.0421 0.098 Uiso 1 1 calc R . .
H19B H 0.6256 0.4479 1.0324 0.098 Uiso 1 1 calc R . .
H19C H 0.6536 0.5562 1.0047 0.098 Uiso 1 1 calc R . .
C20 C 0.7224(3) 0.3336(3) 0.96253(19) 0.0492(9) Uani 1 1 d . . .
H20A H 0.7237 0.2935 0.9217 0.074 Uiso 1 1 calc R . .
H20B H 0.6745 0.2870 0.9831 0.074 Uiso 1 1 calc R . .
H20C H 0.7985 0.3595 0.9915 0.074 Uiso 1 1 calc R . .
C31 C 1.2568(2) 0.7560(2) 0.81181(13) 0.0241(6) Uani 1 1 d . . .
C32 C 1.2959(2) 0.6803(2) 0.84347(14) 0.0256(6) Uani 1 1 d . . .
H32 H 1.2488 0.6346 0.8628 0.038(9) Uiso 1 1 calc R . .
C33 C 1.4023(2) 0.6706(2) 0.84718(14) 0.0265(6) Uani 1 1 d . . .
H33 H 1.4270 0.6176 0.8684 0.036(9) Uiso 1 1 calc R . .
C34 C 1.4735(2) 0.7376(2) 0.82030(14) 0.0275(6) Uani 1 1 d . . .
C35 C 1.4360(3) 0.8139(3) 0.78863(17) 0.0365(7) Uani 1 1 d . . .
H35 H 1.4839 0.8607 0.7703 0.044 Uiso 1 1 calc R . .
C36 C 1.3289(3) 0.8210(3) 0.78402(16) 0.0364(7) Uani 1 1 d . . .
H36 H 1.3033 0.8720 0.7611 0.044 Uiso 1 1 calc R . .
C37 C 1.6515(3) 0.7899(3) 0.7997(2) 0.0467(9) Uani 1 1 d . . .
H37A H 1.7245 0.7747 0.8104 0.070 Uiso 1 1 calc R . .
H37B H 1.6606 0.8647 0.8171 0.070 Uiso 1 1 calc R . .
H37C H 1.6205 0.7764 0.7525 0.070 Uiso 1 1 calc R . .
C41 C 1.1617(2) 0.9210(2) 0.57114(13) 0.0230(5) Uani 1 1 d . . .
C42 C 1.1957(2) 0.8296(2) 0.58392(14) 0.0263(6) Uani 1 1 d . . .
H42 H 1.1680 0.7903 0.6137 0.032 Uiso 1 1 calc R . .
C43 C 1.2680(2) 0.7962(2) 0.55413(14) 0.0285(6) Uani 1 1 d . . .
H43 H 1.2907 0.7345 0.5637 0.034 Uiso 1 1 calc R . .
C44 C 1.3086(2) 0.8524(2) 0.50971(14) 0.0274(6) Uani 1 1 d . . .
C45 C 1.2743(2) 0.9419(2) 0.49541(14) 0.0272(6) Uani 1 1 d . . .
H45 H 1.3001 0.9796 0.4645 0.033 Uiso 1 1 calc R . .
C46 C 1.2020(2) 0.9760(2) 0.52654(13) 0.0256(6) Uani 1 1 d . . .
H46 H 1.1798 1.0380 0.5172 0.031 Uiso 1 1 calc R . .
C47 C 1.4176(3) 0.8609(3) 0.43351(16) 0.0420(8) Uani 1 1 d . . .
H47A H 1.3519 0.8563 0.3978 0.063 Uiso 1 1 calc R . .
H47B H 1.4662 0.8231 0.4176 0.063 Uiso 1 1 calc R . .
H47C H 1.4588 0.9360 0.4504 0.063 Uiso 1 1 calc R . .
C61 C 0.9633(2) 1.1920(2) 0.62882(13) 0.0231(5) Uani 1 1 d . . .
C62 C 0.9882(2) 1.2499(2) 0.58189(14) 0.0281(6) Uani 1 1 d . . .
H62 H 1.0256 1.2247 0.5528 0.034 Uiso 1 1 calc R . .
C63 C 0.9588(3) 1.3446(2) 0.57723(16) 0.0341(7) Uani 1 1 d . . .
H63 H 0.9781 1.3837 0.5452 0.041 Uiso 1 1 calc R . .
C64 C 0.9024(3) 1.3842(2) 0.61759(14) 0.0311(7) Uani 1 1 d . . .
C65 C 0.8756(3) 1.3238(3) 0.66303(16) 0.0411(8) Uani 1 1 d . . .
H65 H 0.8352 1.3471 0.6908 0.049 Uiso 1 1 calc R . .
C66 C 0.9063(3) 1.2302(2) 0.66894(16) 0.0368(7) Uani 1 1 d . . .
H66 H 0.8877 1.1915 0.7012 0.044 Uiso 1 1 calc R . .
C67 C 0.8681(3) 1.4871(2) 0.61025(15) 0.0386(8) Uani 1 1 d . . .
C68 C 0.7765(3) 1.4670(3) 0.5459(2) 0.0559(10) Uani 1 1 d . . .
H68A H 0.7491 1.5303 0.5423 0.084 Uiso 1 1 calc R . .
H68B H 0.7145 1.4057 0.5448 0.084 Uiso 1 1 calc R . .
H68C H 0.8076 1.4522 0.5096 0.084 Uiso 1 1 calc R . .
C69 C 0.9663(3) 1.5767(3) 0.6127(3) 0.0674(13) Uani 1 1 d . . .
H69A H 1.0244 1.5857 0.6534 0.101 Uiso 1 1 calc R . .
H69B H 0.9432 1.6426 0.6106 0.101 Uiso 1 1 calc R . .
H69C H 0.9959 1.5609 0.5759 0.101 Uiso 1 1 calc R . .
C70 C 0.8139(4) 1.5201(3) 0.6634(2) 0.0598(11) Uani 1 1 d . . .
H70A H 0.8689 1.5364 0.7059 0.090 Uiso 1 1 calc R . .
H70B H 0.7496 1.4615 0.6628 0.090 Uiso 1 1 calc R . .
H70C H 0.7888 1.5835 0.6550 0.090 Uiso 1 1 calc R . .
C71 C 0.6954(2) 0.7332(2) 0.53287(14) 0.0261(6) Uani 1 1 d . . .
C72 C 0.7732(3) 0.7205(2) 0.49984(14) 0.0303(6) Uani 1 1 d . . .
H72 H 0.8499 0.7579 0.5185 0.036 Uiso 1 1 calc R . .
C73 C 0.7413(3) 0.6546(3) 0.44041(15) 0.0359(7) Uani 1 1 d . . .
H73 H 0.7959 0.6492 0.4181 0.043 Uiso 1 1 calc R . .
C74 C 0.6306(3) 0.5957(3) 0.41235(15) 0.0381(7) Uani 1 1 d . A .
C75 C 0.5522(3) 0.6112(3) 0.44458(16) 0.0426(8) Uani 1 1 d . . .
H75 H 0.4756 0.5737 0.4258 0.051 Uiso 1 1 calc R . .
C76 C 0.5835(3) 0.6804(3) 0.50379(16) 0.0373(7) Uani 1 1 d . . .
H76 H 0.5281 0.6915 0.5243 0.045 Uiso 1 1 calc R . .
C78A C 0.6475(12) 0.4323(11) 0.3574(6) 0.104(6) Uani 0.473(8) 1 d P A 1
H78A H 0.6348 0.4028 0.3955 0.156 Uiso 0.473(8) 1 calc PR A 1
H78B H 0.7281 0.4590 0.3629 0.156 Uiso 0.473(8) 1 calc PR A 1
H78C H 0.6142 0.3763 0.3186 0.156 Uiso 0.473(8) 1 calc PR A 1
C79A C 0.6264(12) 0.5817(9) 0.2951(5) 0.091(4) Uani 0.473(8) 1 d P A 1
H79A H 0.7048 0.6242 0.3093 0.136 Uiso 0.473(8) 1 calc PR A 1
H79B H 0.5778 0.6291 0.2876 0.136 Uiso 0.473(8) 1 calc PR A 1
H79C H 0.6136 0.5321 0.2547 0.136 Uiso 0.473(8) 1 calc PR A 1
C80A C 0.4671(8) 0.4692(9) 0.3217(5) 0.071(3) Uani 0.473(8) 1 d P A 1
H80A H 0.4503 0.4165 0.2821 0.106 Uiso 0.473(8) 1 calc PR A 1
H80B H 0.4342 0.5275 0.3115 0.106 Uiso 0.473(8) 1 calc PR A 1
H80C H 0.4356 0.4351 0.3538 0.106 Uiso 0.473(8) 1 calc PR A 1
C78 C 0.7058(7) 0.4910(8) 0.3325(4) 0.061(3) Uani 0.527(8) 1 d P A 2
H78D H 0.7519 0.4710 0.3698 0.092 Uiso 0.527(8) 1 calc PR A 2
H78E H 0.7498 0.5549 0.3216 0.092 Uiso 0.527(8) 1 calc PR A 2
H78F H 0.6814 0.4323 0.2953 0.092 Uiso 0.527(8) 1 calc PR A 2
C79 C 0.5203(8) 0.5349(7) 0.2985(4) 0.058(3) Uani 0.527(8) 1 d P A 2
H79D H 0.5496 0.6063 0.2898 0.086 Uiso 0.527(8) 1 calc PR A 2
H79E H 0.4499 0.5307 0.3098 0.086 Uiso 0.527(8) 1 calc PR A 2
H79F H 0.5070 0.4816 0.2598 0.086 Uiso 0.527(8) 1 calc PR A 2
C80 C 0.5423(7) 0.4001(6) 0.3676(4) 0.053(2) Uani 0.527(8) 1 d P A 2
H80D H 0.5298 0.3432 0.3309 0.080 Uiso 0.527(8) 1 calc PR A 2
H80E H 0.4707 0.4007 0.3763 0.080 Uiso 0.527(8) 1 calc PR A 2
H80F H 0.5928 0.3875 0.4061 0.080 Uiso 0.527(8) 1 calc PR A 2
C77 C 0.5984(3) 0.5151(3) 0.35028(17) 0.0498(10) Uani 1 1 d . . .
C91 C 0.6288(2) 0.9897(2) 0.69868(14) 0.0264(6) Uani 1 1 d . . .
C92 C 0.5146(2) 0.9619(2) 0.66805(15) 0.0299(6) Uani 1 1 d . . .
H92 H 0.4823 0.8985 0.6364 0.036 Uiso 1 1 calc R . .
C93 C 0.4468(3) 1.0238(3) 0.68241(15) 0.0361(7) Uani 1 1 d . . .
H93 H 0.3690 1.0027 0.6609 0.043 Uiso 1 1 calc R . .
C94 C 0.4927(3) 1.1166(3) 0.72822(17) 0.0451(9) Uani 1 1 d . . .
C95 C 0.6067(3) 1.1471(3) 0.75903(18) 0.0497(9) Uani 1 1 d . . .
H95 H 0.6390 1.2114 0.7899 0.060 Uiso 1 1 calc R . .
C96 C 0.6734(3) 1.0832(3) 0.74455(15) 0.0374(7) Uani 1 1 d . . .
H96 H 0.7510 1.1040 0.7665 0.045 Uiso 1 1 calc R . .
C97 C 0.3163(4) 1.1560(4) 0.7117(3) 0.097(2) Uani 1 1 d . . .
H97A H 0.3080 1.1495 0.6650 0.146 Uiso 1 1 calc R . .
H97B H 0.2828 1.2112 0.7257 0.146 Uiso 1 1 calc R . .
H97C H 0.2785 1.0877 0.7210 0.146 Uiso 1 1 calc R . .
C111 C 0.9742(3) 1.0904(3) 0.92477(16) 0.0445(9) Uani 1 1 d . . .
C112 C 1.0026(4) 1.1256(3) 0.99167(19) 0.0591(11) Uani 1 1 d . . .
H112 H 1.0787 1.1549 1.0158 0.071 Uiso 1 1 calc R . .
C113 C 0.9174(5) 1.1173(3) 1.0226(2) 0.0670(14) Uani 1 1 d . . .
H113 H 0.9362 1.1397 1.0682 0.080 Uiso 1 1 calc R . .
C114 C 0.8079(5) 1.0775(3) 0.9885(2) 0.0650(12) Uani 1 1 d . . .
H114 H 0.7508 1.0755 1.0099 0.078 Uiso 1 1 calc R . .
C115 C 0.7807(4) 1.0407(4) 0.9236(2) 0.0677(12) Uani 1 1 d . . .
H115 H 0.7044 1.0110 0.9000 0.081 Uiso 1 1 calc R . .
C116 C 0.8637(4) 1.0463(3) 0.89171(19) 0.0565(10) Uani 1 1 d . . .
H116 H 0.8437 1.0193 0.8465 0.068 Uiso 1 1 calc R . .
C121 C 1.2129(3) 1.1220(3) 0.92037(18) 0.0515(10) Uani 1 1 d . . .
C122 C 1.2685(3) 1.0547(4) 0.8967(2) 0.0644(13) Uani 1 1 d . . .
H122 H 1.2304 1.0030 0.8585 0.077 Uiso 1 1 calc R . .
C123 C 1.3804(4) 1.0614(4) 0.9282(3) 0.0905(19) Uani 1 1 d . . .
H123 H 1.4195 1.0167 0.9115 0.109 Uiso 1 1 calc R . .
C124 C 1.4317(4) 1.1376(5) 0.9859(3) 0.102(3) Uani 1 1 d . . .
H124 H 1.5061 1.1428 1.0095 0.122 Uiso 1 1 calc R . .
C125 C 1.3751(5) 1.2048(5) 1.0085(3) 0.099(2) Uani 1 1 d . . .
H125 H 1.4114 1.2556 1.0474 0.119 Uiso 1 1 calc R . .
C126 C 1.2690(4) 1.1994(3) 0.97622(19) 0.0715(15) Uani 1 1 d . . .
H126 H 1.2324 1.2482 0.9914 0.086 Uiso 1 1 calc R . .
C131 C 1.0724(4) 1.2363(3) 0.85176(16) 0.0477(9) Uani 1 1 d . . .
C132 C 0.9922(4) 1.2893(3) 0.85932(18) 0.0576(11) Uani 1 1 d . . .
H132 H 0.9369 1.2605 0.8799 0.069 Uiso 1 1 calc R . .
C133 C 0.9941(5) 1.3848(3) 0.8364(2) 0.0708(14) Uani 1 1 d . . .
H133 H 0.9408 1.4220 0.8420 0.085 Uiso 1 1 calc R . .
C134 C 1.0732(5) 1.4247(3) 0.8057(2) 0.0803(17) Uani 1 1 d . . .
H134 H 1.0722 1.4881 0.7885 0.096 Uiso 1 1 calc R . .
C135 C 1.1531(5) 1.3748(4) 0.7996(2) 0.0851(17) Uani 1 1 d . . .
H135 H 1.2087 1.4045 0.7794 0.102 Uiso 1 1 calc R . .
C136 C 1.1531(5) 1.2790(3) 0.8232(2) 0.0695(13) Uani 1 1 d . . .
H136 H 1.2091 1.2443 0.8193 0.083 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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 Gd1 O6 93.56(7) . . y
O7 Gd1 O4 79.01(7) . . y
O6 Gd1 O4 71.83(7) . . y
O7 Gd1 O10 158.07(7) . . y
O6 Gd1 O10 78.85(7) . . y
O4 Gd1 O10 117.06(8) . . y
O7 Gd1 O3 119.19(7) . . y
O6 Gd1 O3 125.35(7) . . y
O4 Gd1 O3 73.26(7) . . y
O10 Gd1 O3 81.25(7) . . y
O7 Gd1 O9 73.69(7) . . y
O6 Gd1 O9 75.06(7) . . y
O4 Gd1 O9 135.13(7) . . y
O10 Gd1 O9 84.45(7) . . y
O3 Gd1 O9 151.57(7) . . y
O7 Gd1 O1 88.89(7) . . y
O6 Gd1 O1 157.53(7) . . y
O4 Gd1 O1 130.43(6) . . y
O10 Gd1 O1 90.66(7) . . y
O3 Gd1 O1 71.52(6) . . y
O9 Gd1 O1 84.26(6) . . y
C1 O1 Gd1 135.50(16) . . ?
C34 O2 C37 116.8(2) . . ?
C3 O3 Gd1 139.86(17) . . ?
C4 O4 Gd1 137.90(17) . . ?
C44 O5 C47 117.6(2) . . ?
C6 O6 Gd1 137.84(18) . . ?
C7 O7 Gd1 135.01(18) . . ?
C94 O8 C97 115.7(3) . . ?
C9 O9 Gd1 132.22(17) . . ?
P1 O10 Gd1 170.71(13) . . ?
O10 P1 C131 113.17(14) . . ?
O10 P1 C121 109.08(17) . . ?
C131 P1 C121 105.74(18) . . ?
O10 P1 C111 110.18(15) . . ?
C131 P1 C111 105.39(18) . . ?
C121 P1 C111 113.25(18) . . ?
O1 C1 C2 125.5(2) . . ?
O1 C1 C11 117.1(2) . . ?
C2 C1 C11 117.4(2) . . ?
C1 C2 C3 123.9(2) . . ?
C1 C2 H2 118.1 . . ?
C3 C2 H2 118.1 . . ?
O3 C3 C2 123.1(2) . . ?
O3 C3 C31 116.4(2) . . ?
C2 C3 C31 120.4(2) . . ?
O4 C4 C5 123.8(2) . . ?
O4 C4 C41 115.1(2) . . ?
C5 C4 C41 121.1(2) . . ?
C6 C5 C4 123.0(2) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
O6 C6 C5 123.8(2) . . ?
O6 C6 C61 114.8(2) . . ?
C5 C6 C61 121.4(2) . . ?
O7 C7 C8 124.5(3) . . ?
O7 C7 C71 115.1(2) . . ?
C8 C7 C71 120.4(2) . . ?
C7 C8 C9 124.6(2) . . ?
C7 C8 H8 117.7 . . ?
C9 C8 H8 117.7 . . ?
O9 C9 C8 124.5(2) . . ?
O9 C9 C91 116.9(2) . . ?
C8 C9 C91 118.6(2) . . ?
C12 C11 C16 117.8(2) . . ?
C12 C11 C1 119.8(2) . . ?
C16 C11 C1 122.4(2) . . ?
C11 C12 C13 121.3(3) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C15 117.3(3) . . ?
C13 C14 C17 122.4(3) . . ?
C15 C14 C17 120.3(3) . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C11 120.7(3) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C19 C17 C14 110.0(3) . . ?
C19 C17 C20 109.1(3) . . ?
C14 C17 C20 109.6(3) . . ?
C19 C17 C18 109.2(3) . . ?
C14 C17 C18 112.0(3) . . ?
C20 C17 C18 106.9(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C32 C31 C36 117.4(2) . . ?
C32 C31 C3 124.1(2) . . ?
C36 C31 C3 118.4(2) . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.7(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
O2 C34 C33 115.8(2) . . ?
O2 C34 C35 125.0(3) . . ?
C33 C34 C35 119.2(3) . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C31 122.3(3) . . ?
C35 C36 H36 118.9 . . ?
C31 C36 H36 118.9 . . ?
O2 C37 H37A 109.5 . . ?
O2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C46 C41 C42 118.3(3) . . ?
C46 C41 C4 123.8(2) . . ?
C42 C41 C4 117.8(2) . . ?
C43 C42 C41 121.1(3) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C42 C43 C44 120.2(3) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
O5 C44 C45 125.2(3) . . ?
O5 C44 C43 115.2(3) . . ?
C45 C44 C43 119.6(3) . . ?
C46 C45 C44 119.7(3) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C41 121.1(3) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
O5 C47 H47A 109.5 . . ?
O5 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O5 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C66 C61 C62 117.8(3) . . ?
C66 C61 C6 118.5(2) . . ?
C62 C61 C6 123.7(2) . . ?
C61 C62 C63 120.2(3) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C62 122.4(3) . . ?
C64 C63 H63 118.8 . . ?
C62 C63 H63 118.8 . . ?
C65 C64 C63 116.5(3) . . ?
C65 C64 C67 122.1(3) . . ?
C63 C64 C67 121.4(3) . . ?
C64 C65 C66 121.6(3) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
C61 C66 C65 121.4(3) . . ?
C61 C66 H66 119.3 . . ?
C65 C66 H66 119.3 . . ?
C69 C67 C64 110.9(3) . . ?
C69 C67 C68 111.3(3) . . ?
C64 C67 C68 108.6(3) . . ?
C69 C67 C70 108.4(3) . . ?
C64 C67 C70 112.4(3) . . ?
C68 C67 C70 105.2(3) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C76 118.6(3) . . ?
C72 C71 C7 118.8(3) . . ?
C76 C71 C7 122.6(3) . . ?
C73 C72 C71 121.0(3) . . ?
C73 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
C72 C73 C74 121.3(3) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 H73 119.4 . . ?
C75 C74 C73 117.5(3) . . ?
C75 C74 C77 121.6(3) . . ?
C73 C74 C77 120.8(3) . . ?
C74 C75 C76 121.4(3) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C71 C76 C75 120.0(3) . . ?
C71 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C78A H78A 109.5 . . ?
C77 C78A H78B 109.5 . . ?
C77 C78A H78C 109.5 . . ?
C77 C79A H79A 109.5 . . ?
C77 C79A H79B 109.5 . . ?
C77 C79A H79C 109.5 . . ?
C77 C80A H80A 109.5 . . ?
C77 C80A H80B 109.5 . . ?
C77 C80A H80C 109.5 . . ?
C77 C78 H78D 109.5 . . ?
C77 C78 H78E 109.5 . . ?
H78D C78 H78E 109.5 . . ?
C77 C78 H78F 109.5 . . ?
H78D C78 H78F 109.5 . . ?
H78E C78 H78F 109.5 . . ?
C77 C79 H79D 109.5 . . ?
C77 C79 H79E 109.5 . . ?
H79D C79 H79E 109.5 . . ?
C77 C79 H79F 109.5 . . ?
H79D C79 H79F 109.5 . . ?
H79E C79 H79F 109.5 . . ?
C77 C80 H80D 109.5 . . ?
C77 C80 H80E 109.5 . . ?
H80D C80 H80E 109.5 . . ?
C77 C80 H80F 109.5 . . ?
H80D C80 H80F 109.5 . . ?
H80E C80 H80F 109.5 . . ?
C78A C77 C79 132.6(6) . . ?
C78A C77 C74 112.6(6) . . ?
C79 C77 C74 114.6(4) . . ?
C78A C77 C80A 110.0(8) . . ?
C79 C77 C80A 46.9(5) . . ?
C74 C77 C80A 112.4(4) . . ?
C78A C77 C78 46.8(8) . . ?
C79 C77 C78 114.7(6) . . ?
C74 C77 C78 111.9(4) . . ?
C80A C77 C78 135.6(5) . . ?
C78A C77 C79A 114.9(9) . . ?
C79 C77 C79A 53.6(6) . . ?
C74 C77 C79A 106.4(5) . . ?
C80A C77 C79A 99.8(7) . . ?
C78 C77 C79A 71.2(6) . . ?
C78A C77 C80 54.0(8) . . ?
C79 C77 C80 108.1(5) . . ?
C74 C77 C80 106.0(4) . . ?
C80A C77 C80 63.8(5) . . ?
C78 C77 C80 99.9(6) . . ?
C79A C77 C80 147.3(5) . . ?
C96 C91 C92 117.5(3) . . ?
C96 C91 C9 119.8(3) . . ?
C92 C91 C9 122.7(3) . . ?
C93 C92 C91 121.9(3) . . ?
C93 C92 H92 119.0 . . ?
C91 C92 H92 119.0 . . ?
C94 C93 C92 119.7(3) . . ?
C94 C93 H93 120.1 . . ?
C92 C93 H93 120.1 . . ?
C93 C94 O8 124.6(3) . . ?
C93 C94 C95 119.6(3) . . ?
O8 C94 C95 115.8(3) . . ?
C94 C95 C96 119.9(3) . . ?
C94 C95 H95 120.1 . . ?
C96 C95 H95 120.1 . . ?
C91 C96 C95 121.3(3) . . ?
C91 C96 H96 119.4 . . ?
C95 C96 H96 119.4 . . ?
O8 C97 H97A 109.5 . . ?
O8 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
O8 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C116 C111 C112 118.9(4) . . ?
C116 C111 P1 116.0(3) . . ?
C112 C111 P1 124.8(3) . . ?
C111 C112 C113 119.0(4) . . ?
C111 C112 H112 120.5 . . ?
C113 C112 H112 120.5 . . ?
C114 C113 C112 121.2(4) . . ?
C114 C113 H113 119.4 . . ?
C112 C113 H113 119.4 . . ?
C113 C114 C115 119.6(4) . . ?
C113 C114 H114 120.2 . . ?
C115 C114 H114 120.2 . . ?
C114 C115 C116 120.5(5) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C111 C116 C115 120.7(4) . . ?
C111 C116 H116 119.6 . . ?
C115 C116 H116 119.6 . . ?
C122 C121 C126 119.7(4) . . ?
C122 C121 P1 118.1(3) . . ?
C126 C121 P1 122.2(4) . . ?
C121 C122 C123 121.3(5) . . ?
C121 C122 H122 119.3 . . ?
C123 C122 H122 119.3 . . ?
C122 C123 C124 116.8(6) . . ?
C122 C123 H123 121.6 . . ?
C124 C123 H123 121.6 . . ?
C125 C124 C123 121.0(5) . . ?
C125 C124 H124 119.5 . . ?
C123 C124 H124 119.5 . . ?
C126 C125 C124 121.1(5) . . ?
C126 C125 H125 119.5 . . ?
C124 C125 H125 119.5 . . ?
C125 C126 C121 120.0(6) . . ?
C125 C126 H126 120.0 . . ?
C121 C126 H126 120.0 . . ?
C136 C131 C132 120.1(4) . . ?
C136 C131 P1 117.5(3) . . ?
C132 C131 P1 122.4(3) . . ?
C133 C132 C131 119.6(4) . . ?
C133 C132 H132 120.2 . . ?
C131 C132 H132 120.2 . . ?
C134 C133 C132 119.7(5) . . ?
C134 C133 H133 120.1 . . ?
C132 C133 H133 120.1 . . ?
C135 C134 C133 121.0(4) . . ?
C135 C134 H134 119.5 . . ?
C133 C134 H134 119.5 . . ?
C134 C135 C136 119.9(5) . . ?
C134 C135 H135 120.0 . . ?
C136 C135 H135 120.0 . . ?
C131 C136 C135 119.7(5) . . ?
C131 C136 H136 120.1 . . ?
C135 C136 H136 120.1 . . ?
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
Gd1 O7 2.2834(19) . y
Gd1 O6 2.2982(19) . y
Gd1 O4 2.3051(19) . y
Gd1 O10 2.315(2) . y
Gd1 O3 2.3291(19) . y
Gd1 O9 2.3556(18) . y
Gd1 O1 2.3923(18) . y
O1 C1 1.268(3) . ?
O2 C34 1.361(3) . ?
O2 C37 1.434(4) . ?
O3 C3 1.268(3) . ?
O4 C4 1.269(3) . ?
O5 C44 1.367(3) . ?
O5 C47 1.429(4) . ?
O6 C6 1.269(3) . ?
O7 C7 1.278(3) . ?
O8 C94 1.386(4) . ?
O8 C97 1.436(5) . ?
O9 C9 1.267(3) . ?
O10 P1 1.494(2) . ?
P1 C131 1.797(4) . ?
P1 C121 1.797(4) . ?
P1 C111 1.806(4) . ?
C1 C2 1.402(4) . ?
C1 C11 1.503(3) . ?
C2 C3 1.404(4) . ?
C2 H2 0.9500 . ?
C3 C31 1.492(4) . ?
C4 C5 1.404(4) . ?
C4 C41 1.500(4) . ?
C5 C6 1.400(4) . ?
C5 H5 0.9500 . ?
C6 C61 1.497(4) . ?
C7 C8 1.387(4) . ?
C7 C71 1.498(4) . ?
C8 C9 1.413(4) . ?
C8 H8 0.9500 . ?
C9 C91 1.494(4) . ?
C11 C12 1.381(4) . ?
C11 C16 1.399(4) . ?
C12 C13 1.391(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(4) . ?
C14 C17 1.527(4) . ?
C15 C16 1.386(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C19 1.520(5) . ?
C17 C20 1.533(5) . ?
C17 C18 1.555(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C31 C32 1.391(4) . ?
C31 C36 1.395(4) . ?
C32 C33 1.382(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(4) . ?
C35 C36 1.376(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C41 C46 1.391(4) . ?
C41 C42 1.404(4) . ?
C42 C43 1.369(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.391(4) . ?
C45 C46 1.390(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C61 C66 1.382(4) . ?
C61 C62 1.386(4) . ?
C62 C63 1.389(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.384(4) . ?
C64 C67 1.530(4) . ?
C65 C66 1.386(4) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C69 1.489(5) . ?
C67 C68 1.538(5) . ?
C67 C70 1.547(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.385(4) . ?
C71 C76 1.388(4) . ?
C72 C73 1.375(4) . ?
C72 H72 0.9500 . ?
C73 C74 1.391(4) . ?
C73 H73 0.9500 . ?
C74 C75 1.389(5) . ?
C74 C77 1.513(4) . ?
C75 C76 1.392(4) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C78A C77 1.385(12) . ?
C78A H78A 0.9800 . ?
C78A H78B 0.9800 . ?
C78A H78C 0.9800 . ?
C79A C77 1.614(12) . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C80A C77 1.583(10) . ?
C80A H80A 0.9800 . ?
C80A H80B 0.9800 . ?
C80A H80C 0.9800 . ?
C78 C77 1.603(9) . ?
C78 H78D 0.9800 . ?
C78 H78E 0.9800 . ?
C78 H78F 0.9800 . ?
C79 C77 1.405(8) . ?
C79 H79D 0.9800 . ?
C79 H79E 0.9800 . ?
C79 H79F 0.9800 . ?
C80 C77 1.636(9) . ?
C80 H80D 0.9800 . ?
C80 H80E 0.9800 . ?
C80 H80F 0.9800 . ?
C91 C96 1.390(4) . ?
C91 C92 1.391(4) . ?
C92 C93 1.385(4) . ?
C92 H92 0.9500 . ?
C93 C94 1.383(5) . ?
C93 H93 0.9500 . ?
C94 C95 1.389(5) . ?
C95 C96 1.392(5) . ?
C95 H95 0.9500 . ?
C96 H96 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C111 C116 1.371(6) . ?
C111 C112 1.396(5) . ?
C112 C113 1.397(6) . ?
C112 H112 0.9500 . ?
C113 C114 1.360(7) . ?
C113 H113 0.9500 . ?
C114 C115 1.360(6) . ?
C114 H114 0.9500 . ?
C115 C116 1.390(6) . ?
C115 H115 0.9500 . ?
C116 H116 0.9500 . ?
C121 C122 1.383(6) . ?
C121 C126 1.401(5) . ?
C122 C123 1.409(6) . ?
C122 H122 0.9500 . ?
C123 C124 1.412(8) . ?
C123 H123 0.9500 . ?
C124 C125 1.384(9) . ?
C124 H124 0.9500 . ?
C125 C126 1.352(7) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
C131 C136 1.367(6) . ?
C131 C132 1.398(6) . ?
C132 C133 1.397(5) . ?
C132 H132 0.9500 . ?
C133 C134 1.372(7) . ?
C133 H133 0.9500 . ?
C134 C135 1.362(7) . ?
C134 H134 0.9500 . ?
C135 C136 1.410(6) . ?
C135 H135 0.9500 . ?
C136 H136 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Gd1 O1 C1 127.5(2) . . . . ?
O6 Gd1 O1 C1 -135.8(3) . . . . ?
O4 Gd1 O1 C1 53.0(3) . . . . ?
O10 Gd1 O1 C1 -74.4(2) . . . . ?
O3 Gd1 O1 C1 6.1(2) . . . . ?
O9 Gd1 O1 C1 -158.8(2) . . . . ?
O7 Gd1 O3 C3 -76.5(3) . . . . ?
O6 Gd1 O3 C3 164.6(3) . . . . ?
O4 Gd1 O3 C3 -143.2(3) . . . . ?
O10 Gd1 O3 C3 95.0(3) . . . . ?
O9 Gd1 O3 C3 34.3(4) . . . . ?
O1 Gd1 O3 C3 1.3(3) . . . . ?
O7 Gd1 O4 C4 86.1(3) . . . . ?
O6 Gd1 O4 C4 -11.3(3) . . . . ?
O10 Gd1 O4 C4 -78.0(3) . . . . ?
O3 Gd1 O4 C4 -148.6(3) . . . . ?
O9 Gd1 O4 C4 33.0(3) . . . . ?
O1 Gd1 O4 C4 165.1(2) . . . . ?
O7 Gd1 O6 C6 -62.0(3) . . . . ?
O4 Gd1 O6 C6 15.2(3) . . . . ?
O10 Gd1 O6 C6 138.7(3) . . . . ?
O3 Gd1 O6 C6 68.0(3) . . . . ?
O9 Gd1 O6 C6 -134.1(3) . . . . ?
O1 Gd1 O6 C6 -157.7(2) . . . . ?
O6 Gd1 O7 C7 -51.0(3) . . . . ?
O4 Gd1 O7 C7 -121.7(3) . . . . ?
O10 Gd1 O7 C7 17.6(4) . . . . ?
O3 Gd1 O7 C7 174.7(2) . . . . ?
O9 Gd1 O7 C7 22.3(2) . . . . ?
O1 Gd1 O7 C7 106.6(3) . . . . ?
O7 Gd1 O9 C9 -24.0(2) . . . . ?
O6 Gd1 O9 C9 74.4(2) . . . . ?
O4 Gd1 O9 C9 30.9(3) . . . . ?
O10 Gd1 O9 C9 154.3(2) . . . . ?
O3 Gd1 O9 C9 -145.8(2) . . . . ?
O1 Gd1 O9 C9 -114.5(2) . . . . ?
Gd1 O1 C1 C2 -8.1(4) . . . . ?
Gd1 O1 C1 C11 173.28(16) . . . . ?
O1 C1 C2 C3 1.1(5) . . . . ?
C11 C1 C2 C3 179.7(3) . . . . ?
Gd1 O3 C3 C2 -6.5(5) . . . . ?
Gd1 O3 C3 C31 172.9(2) . . . . ?
C1 C2 C3 O3 5.8(5) . . . . ?
C1 C2 C3 C31 -173.6(3) . . . . ?
Gd1 O4 C4 C5 4.8(4) . . . . ?
Gd1 O4 C4 C41 -177.95(18) . . . . ?
O4 C4 C5 C6 6.4(4) . . . . ?
C41 C4 C5 C6 -170.7(3) . . . . ?
Gd1 O6 C6 C5 -12.2(5) . . . . ?
Gd1 O6 C6 C61 169.1(2) . . . . ?
C4 C5 C6 O6 -3.1(5) . . . . ?
C4 C5 C6 C61 175.6(3) . . . . ?
Gd1 O7 C7 C8 -16.3(4) . . . . ?
Gd1 O7 C7 C71 162.36(18) . . . . ?
O7 C7 C8 C9 -1.6(5) . . . . ?
C71 C7 C8 C9 179.8(3) . . . . ?
Gd1 O9 C9 C8 20.4(4) . . . . ?
Gd1 O9 C9 C91 -158.78(18) . . . . ?
C7 C8 C9 O9 -1.1(4) . . . . ?
C7 C8 C9 C91 178.0(3) . . . . ?
O1 C1 C11 C12 33.3(4) . . . . ?
C2 C1 C11 C12 -145.4(3) . . . . ?
O1 C1 C11 C16 -145.9(3) . . . . ?
C2 C1 C11 C16 35.4(4) . . . . ?
C16 C11 C12 C13 -0.8(4) . . . . ?
C1 C11 C12 C13 180.0(3) . . . . ?
C11 C12 C13 C14 2.0(5) . . . . ?
C12 C13 C14 C15 -1.3(5) . . . . ?
C12 C13 C14 C17 178.5(3) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C17 C14 C15 C16 179.6(3) . . . . ?
C14 C15 C16 C11 1.8(5) . . . . ?
C12 C11 C16 C15 -1.1(4) . . . . ?
C1 C11 C16 C15 178.1(3) . . . . ?
C13 C14 C17 C19 -122.8(4) . . . . ?
C15 C14 C17 C19 57.0(4) . . . . ?
C13 C14 C17 C20 117.3(3) . . . . ?
C15 C14 C17 C20 -62.9(4) . . . . ?
C13 C14 C17 C18 -1.1(4) . . . . ?
C15 C14 C17 C18 178.6(3) . . . . ?
O3 C3 C31 C32 -175.2(3) . . . . ?
C2 C3 C31 C32 4.2(4) . . . . ?
O3 C3 C31 C36 1.7(4) . . . . ?
C2 C3 C31 C36 -178.9(3) . . . . ?
C36 C31 C32 C33 0.2(4) . . . . ?
C3 C31 C32 C33 177.1(3) . . . . ?
C31 C32 C33 C34 1.1(4) . . . . ?
C37 O2 C34 C33 179.5(3) . . . . ?
C37 O2 C34 C35 -0.5(5) . . . . ?
C32 C33 C34 O2 179.1(3) . . . . ?
C32 C33 C34 C35 -0.9(5) . . . . ?
O2 C34 C35 C36 179.5(3) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C34 C35 C36 C31 1.9(5) . . . . ?
C32 C31 C36 C35 -1.7(5) . . . . ?
C3 C31 C36 C35 -178.8(3) . . . . ?
O4 C4 C41 C46 -174.6(3) . . . . ?
C5 C4 C41 C46 2.7(4) . . . . ?
O4 C4 C41 C42 2.7(4) . . . . ?
C5 C4 C41 C42 -180.0(3) . . . . ?
C46 C41 C42 C43 1.0(4) . . . . ?
C4 C41 C42 C43 -176.5(3) . . . . ?
C41 C42 C43 C44 -0.6(4) . . . . ?
C47 O5 C44 C45 -7.2(4) . . . . ?
C47 O5 C44 C43 173.7(3) . . . . ?
C42 C43 C44 O5 178.5(3) . . . . ?
C42 C43 C44 C45 -0.6(4) . . . . ?
O5 C44 C45 C46 -177.6(3) . . . . ?
C43 C44 C45 C46 1.5(4) . . . . ?
C44 C45 C46 C41 -1.1(4) . . . . ?
C42 C41 C46 C45 -0.1(4) . . . . ?
C4 C41 C46 C45 177.2(3) . . . . ?
O6 C6 C61 C66 -2.7(4) . . . . ?
C5 C6 C61 C66 178.6(3) . . . . ?
O6 C6 C61 C62 177.3(3) . . . . ?
C5 C6 C61 C62 -1.4(4) . . . . ?
C66 C61 C62 C63 1.7(4) . . . . ?
C6 C61 C62 C63 -178.3(3) . . . . ?
C61 C62 C63 C64 -1.2(5) . . . . ?
C62 C63 C64 C65 -0.5(5) . . . . ?
C62 C63 C64 C67 -178.3(3) . . . . ?
C63 C64 C65 C66 1.7(5) . . . . ?
C67 C64 C65 C66 179.4(3) . . . . ?
C62 C61 C66 C65 -0.5(5) . . . . ?
C6 C61 C66 C65 179.5(3) . . . . ?
C64 C65 C66 C61 -1.2(6) . . . . ?
C65 C64 C67 C69 127.9(4) . . . . ?
C63 C64 C67 C69 -54.4(4) . . . . ?
C65 C64 C67 C68 -109.5(4) . . . . ?
C63 C64 C67 C68 68.2(4) . . . . ?
C65 C64 C67 C70 6.4(5) . . . . ?
C63 C64 C67 C70 -175.9(3) . . . . ?
O7 C7 C71 C72 -33.4(4) . . . . ?
C8 C7 C71 C72 145.3(3) . . . . ?
O7 C7 C71 C76 143.3(3) . . . . ?
C8 C7 C71 C76 -37.9(4) . . . . ?
C76 C71 C72 C73 -2.0(4) . . . . ?
C7 C71 C72 C73 174.9(3) . . . . ?
C71 C72 C73 C74 -2.1(5) . . . . ?
C72 C73 C74 C75 4.1(5) . . . . ?
C72 C73 C74 C77 -173.7(3) . . . . ?
C73 C74 C75 C76 -2.0(5) . . . . ?
C77 C74 C75 C76 175.8(3) . . . . ?
C72 C71 C76 C75 4.0(5) . . . . ?
C7 C71 C76 C75 -172.8(3) . . . . ?
C74 C75 C76 C71 -2.0(5) . . . . ?
C75 C74 C77 C78A -114.7(9) . . . . ?
C73 C74 C77 C78A 63.1(10) . . . . ?
C75 C74 C77 C79 61.6(7) . . . . ?
C73 C74 C77 C79 -120.6(6) . . . . ?
C75 C74 C77 C80A 10.3(7) . . . . ?
C73 C74 C77 C80A -172.0(6) . . . . ?
C75 C74 C77 C78 -165.5(6) . . . . ?
C73 C74 C77 C78 12.2(7) . . . . ?
C75 C74 C77 C79A 118.6(6) . . . . ?
C73 C74 C77 C79A -63.7(7) . . . . ?
C75 C74 C77 C80 -57.6(5) . . . . ?
C73 C74 C77 C80 120.2(5) . . . . ?
O9 C9 C91 C96 26.4(4) . . . . ?
C8 C9 C91 C96 -152.7(3) . . . . ?
O9 C9 C91 C92 -154.6(3) . . . . ?
C8 C9 C91 C92 26.2(4) . . . . ?
C96 C91 C92 C93 -0.3(5) . . . . ?
C9 C91 C92 C93 -179.3(3) . . . . ?
C91 C92 C93 C94 0.3(5) . . . . ?
C92 C93 C94 O8 179.5(4) . . . . ?
C92 C93 C94 C95 0.5(5) . . . . ?
C97 O8 C94 C93 -2.1(6) . . . . ?
C97 O8 C94 C95 176.9(4) . . . . ?
C93 C94 C95 C96 -1.2(6) . . . . ?
O8 C94 C95 C96 179.7(4) . . . . ?
C92 C91 C96 C95 -0.4(5) . . . . ?
C9 C91 C96 C95 178.6(3) . . . . ?
C94 C95 C96 C91 1.2(6) . . . . ?
O10 P1 C111 C116 -36.9(3) . . . . ?
C131 P1 C111 C116 85.5(3) . . . . ?
C121 P1 C111 C116 -159.4(3) . . . . ?
O10 P1 C111 C112 149.1(3) . . . . ?
C131 P1 C111 C112 -88.5(3) . . . . ?
C121 P1 C111 C112 26.6(4) . . . . ?
C116 C111 C112 C113 -1.6(6) . . . . ?
P1 C111 C112 C113 172.3(3) . . . . ?
C111 C112 C113 C114 -1.3(6) . . . . ?
C112 C113 C114 C115 3.0(7) . . . . ?
C113 C114 C115 C116 -1.9(7) . . . . ?
C112 C111 C116 C115 2.7(6) . . . . ?
P1 C111 C116 C115 -171.7(3) . . . . ?
C114 C115 C116 C111 -1.0(7) . . . . ?
O10 P1 C121 C122 3.0(3) . . . . ?
C131 P1 C121 C122 -119.0(3) . . . . ?
C111 P1 C121 C122 126.1(3) . . . . ?
O10 P1 C121 C126 -179.4(3) . . . . ?
C131 P1 C121 C126 58.6(4) . . . . ?
C111 P1 C121 C126 -56.3(3) . . . . ?
C126 C121 C122 C123 0.9(6) . . . . ?
P1 C121 C122 C123 178.6(3) . . . . ?
C121 C122 C123 C124 1.8(6) . . . . ?
C122 C123 C124 C125 -2.4(7) . . . . ?
C123 C124 C125 C126 0.2(8) . . . . ?
C124 C125 C126 C121 2.6(7) . . . . ?
C122 C121 C126 C125 -3.2(6) . . . . ?
P1 C121 C126 C125 179.3(3) . . . . ?
O10 P1 C131 C136 -70.3(4) . . . . ?
C121 P1 C131 C136 49.0(4) . . . . ?
C111 P1 C131 C136 169.2(3) . . . . ?
O10 P1 C131 C132 107.5(3) . . . . ?
C121 P1 C131 C132 -133.2(3) . . . . ?
C111 P1 C131 C132 -13.0(4) . . . . ?
C136 C131 C132 C133 1.2(6) . . . . ?
P1 C131 C132 C133 -176.5(3) . . . . ?
C131 C132 C133 C134 1.1(6) . . . . ?
C132 C133 C134 C135 -2.7(7) . . . . ?
C133 C134 C135 C136 1.9(8) . . . . ?
C132 C131 C136 C135 -2.0(6) . . . . ?
P1 C131 C136 C135 175.8(4) . . . . ?
C134 C135 C136 C131 0.5(8) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139175992
